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 1t2e_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHAAPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKP LAHH 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.586 177.584 0.004 0.000 1.274 18 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 18 A CB 0.000 19.001 19.000 0.002 0.000 0.831 19 P HA 0.240 nan 4.420 nan 0.000 0.266 19 P C -0.435 176.873 177.300 0.013 0.000 1.180 19 P CA 0.293 63.400 63.100 0.012 0.000 0.765 19 P CB 0.125 31.834 31.700 0.015 0.000 0.806 20 K N 0.710 121.119 120.400 0.015 0.000 2.397 20 K HA 0.284 4.604 4.320 0.001 0.000 0.265 20 K C 0.539 177.154 176.600 0.025 0.000 0.982 20 K CA -0.234 56.064 56.287 0.018 0.000 0.931 20 K CB 0.129 32.641 32.500 0.020 0.000 0.943 20 K HN 0.643 nan 8.250 nan 0.000 0.501 21 A N 2.037 124.875 122.820 0.030 0.000 2.483 21 A HA 0.017 4.337 4.320 0.001 0.000 0.238 21 A C -0.075 177.539 177.584 0.049 0.000 1.070 21 A CA 0.170 52.236 52.037 0.048 0.000 0.770 21 A CB 0.160 19.198 19.000 0.063 0.000 1.008 21 A HN 0.672 nan 8.150 nan 0.000 0.497 22 K N 2.094 122.528 120.400 0.056 0.000 2.265 22 K HA 0.592 4.912 4.320 0.001 0.000 0.267 22 K C -1.411 175.224 176.600 0.059 0.000 0.994 22 K CA -0.264 56.053 56.287 0.048 0.000 0.860 22 K CB 0.508 33.033 32.500 0.041 0.000 1.099 22 K HN 0.624 nan 8.250 nan 0.000 0.448 23 I N 4.834 125.435 120.570 0.052 0.000 2.382 23 I HA 0.231 4.401 4.170 0.001 0.000 0.286 23 I C -0.771 175.371 176.117 0.041 0.000 1.002 23 I CA -1.180 60.154 61.300 0.057 0.000 1.135 23 I CB 1.913 39.949 38.000 0.060 0.000 1.288 23 I HN 0.238 nan 8.210 nan 0.000 0.448 24 V N 7.321 127.256 119.914 0.035 0.000 2.394 24 V HA 0.361 4.482 4.120 0.001 0.000 0.282 24 V C 0.147 176.261 176.094 0.033 0.000 1.031 24 V CA -0.539 61.777 62.300 0.026 0.000 0.881 24 V CB 1.740 33.563 31.823 0.000 0.000 0.982 24 V HN 0.489 nan 8.190 nan 0.000 0.451 25 L N 5.789 127.038 121.223 0.044 0.000 2.270 25 L HA 0.400 4.740 4.340 0.001 0.000 0.286 25 L C -0.297 176.627 176.870 0.089 0.000 1.059 25 L CA -0.513 54.353 54.840 0.043 0.000 0.839 25 L CB 1.233 43.304 42.059 0.021 0.000 1.221 25 L HN 0.376 nan 8.230 nan 0.000 0.431 26 V N 3.256 123.228 119.914 0.097 0.000 2.356 26 V HA 0.589 4.710 4.120 0.001 0.000 0.258 26 V C 0.759 176.928 176.094 0.126 0.000 1.065 26 V CA -0.118 62.306 62.300 0.206 0.000 0.935 26 V CB 0.316 32.221 31.823 0.137 0.000 1.061 26 V HN 0.993 nan 8.190 nan 0.000 0.484 27 G N 3.719 112.570 108.800 0.084 0.000 3.400 27 G HA2 -0.043 3.918 3.960 0.001 0.000 0.679 27 G HA3 -0.043 3.918 3.960 0.001 0.000 0.679 27 G C -0.248 174.605 174.900 -0.077 0.000 1.239 27 G CA -0.383 44.690 45.100 -0.045 0.000 1.049 27 G HN 0.592 nan 8.290 nan 0.000 0.539 28 S N 1.297 116.912 115.700 -0.142 0.000 2.592 28 S HA 0.567 5.038 4.470 0.001 0.000 0.243 28 S C 1.275 175.786 174.600 -0.149 0.000 1.160 28 S CA 0.282 58.400 58.200 -0.138 0.000 1.145 28 S CB 0.641 63.735 63.200 -0.175 0.000 0.909 28 S HN 1.327 nan 8.310 nan 0.000 0.487 29 G N 1.417 110.129 108.800 -0.147 0.000 2.829 29 G HA2 0.298 4.259 3.960 0.001 0.000 0.173 29 G HA3 0.298 4.259 3.960 0.001 0.000 0.173 29 G C 1.077 175.856 174.900 -0.201 0.000 1.476 29 G CA -0.264 44.734 45.100 -0.170 0.000 1.072 29 G HN 0.212 nan 8.290 nan 0.000 0.577 30 M N -0.355 119.078 119.600 -0.278 0.000 2.099 30 M HA 0.082 4.562 4.480 0.001 0.000 0.262 30 M C 2.636 178.771 176.300 -0.274 0.000 1.067 30 M CA 1.130 56.130 55.300 -0.500 0.000 1.124 30 M CB -1.185 30.844 32.600 -0.952 0.000 1.353 30 M HN 0.368 nan 8.290 nan 0.000 0.410 31 I N -0.068 120.441 120.570 -0.102 0.000 2.252 31 I HA -0.174 3.997 4.170 0.001 0.000 0.245 31 I C 2.630 178.744 176.117 -0.005 0.000 1.102 31 I CA 1.297 62.611 61.300 0.023 0.000 1.385 31 I CB -1.077 36.946 38.000 0.037 0.000 1.064 31 I HN 0.326 nan 8.210 nan 0.000 0.414 32 G N 0.792 109.566 108.800 -0.044 0.000 2.469 32 G HA2 -0.145 3.815 3.960 0.001 0.000 0.219 32 G HA3 -0.145 3.815 3.960 0.001 0.000 0.219 32 G C 1.083 175.960 174.900 -0.040 0.000 1.150 32 G CA 0.772 45.848 45.100 -0.041 0.000 0.763 32 G HN 0.496 nan 8.290 nan 0.000 0.561 36 M N 0.902 120.518 119.600 0.027 0.000 2.108 36 M HA -0.144 4.337 4.480 0.001 0.000 0.261 36 M C 2.348 178.656 176.300 0.014 0.000 1.066 36 M CA 2.551 57.864 55.300 0.020 0.000 1.107 36 M CB -0.408 32.203 32.600 0.018 0.000 1.356 36 M HN 0.518 nan 8.290 nan 0.000 0.406 37 A N 0.041 122.863 122.820 0.003 0.000 1.883 37 A HA -0.177 4.143 4.320 0.001 0.000 0.217 37 A C 2.178 179.762 177.584 0.000 0.000 1.186 37 A CA 2.392 54.427 52.037 -0.003 0.000 0.624 37 A CB -1.271 17.718 19.000 -0.018 0.000 0.822 37 A HN 0.474 nan 8.150 nan 0.000 0.444 38 T N 0.478 115.033 114.554 0.002 0.000 2.665 38 T HA -0.152 4.199 4.350 0.001 0.000 0.268 38 T C 1.771 176.479 174.700 0.013 0.000 1.035 38 T CA 1.676 63.779 62.100 0.006 0.000 1.151 38 T CB -0.390 68.485 68.868 0.013 0.000 0.862 38 T HN 0.377 nan 8.240 nan 0.000 0.438 39 L N -0.149 121.084 121.223 0.016 0.000 2.156 39 L HA 0.082 4.422 4.340 0.001 0.000 0.208 39 L C 2.393 179.276 176.870 0.021 0.000 1.095 39 L CA 0.762 55.612 54.840 0.018 0.000 0.770 39 L CB -0.456 41.613 42.059 0.017 0.000 0.914 39 L HN 0.272 nan 8.230 nan 0.000 0.439 40 I N -0.852 119.731 120.570 0.020 0.000 2.226 40 I HA -0.256 3.915 4.170 0.001 0.000 0.245 40 I C 2.398 178.529 176.117 0.023 0.000 1.100 40 I CA 1.016 62.330 61.300 0.024 0.000 1.374 40 I CB -0.159 37.855 38.000 0.025 0.000 1.057 40 I HN 0.002 nan 8.210 nan 0.000 0.413 41 V N 0.163 120.088 119.914 0.018 0.000 2.358 41 V HA -0.246 3.875 4.120 0.001 0.000 0.246 41 V C 2.479 178.591 176.094 0.031 0.000 1.047 41 V CA 1.496 63.808 62.300 0.020 0.000 1.035 41 V CB -0.666 31.163 31.823 0.010 0.000 0.658 41 V HN 0.429 nan 8.190 nan 0.000 0.452 42 Q N 0.370 120.188 119.800 0.030 0.000 2.152 42 Q HA -0.234 4.106 4.340 0.001 0.000 0.206 42 Q C 2.049 178.076 176.000 0.044 0.000 0.985 42 Q CA 1.614 57.441 55.803 0.040 0.000 0.863 42 Q CB -0.292 28.466 28.738 0.032 0.000 0.904 42 Q HN 0.604 nan 8.270 nan 0.000 0.422 43 K N 0.216 120.636 120.400 0.033 0.000 2.374 43 K HA 0.026 4.347 4.320 0.001 0.000 0.196 43 K C 0.189 176.806 176.600 0.029 0.000 1.023 43 K CA -0.033 56.272 56.287 0.029 0.000 1.103 43 K CB 0.205 32.719 32.500 0.023 0.000 0.848 43 K HN 0.094 nan 8.250 nan 0.000 0.528 44 N N 1.105 119.825 118.700 0.034 0.000 2.727 44 N HA -0.197 4.544 4.740 0.001 0.000 0.249 44 N C 0.122 175.647 175.510 0.025 0.000 1.048 44 N CA 0.286 53.355 53.050 0.032 0.000 0.714 44 N CB -1.191 37.318 38.487 0.037 0.000 0.959 44 N HN 0.237 nan 8.380 nan 0.000 0.544 45 L N -2.005 119.234 121.223 0.026 0.000 2.240 45 L HA 0.263 4.604 4.340 0.001 0.000 0.211 45 L C 1.556 178.444 176.870 0.030 0.000 1.106 45 L CA 0.890 55.746 54.840 0.026 0.000 0.793 45 L CB -0.274 41.805 42.059 0.033 0.000 0.927 45 L HN 0.505 nan 8.230 nan 0.000 0.446 46 G N -1.557 107.262 108.800 0.030 0.000 2.320 46 G HA2 0.079 4.040 3.960 0.001 0.000 0.297 46 G HA3 0.079 4.040 3.960 0.001 0.000 0.297 46 G C -1.774 173.144 174.900 0.029 0.000 1.344 46 G CA -0.812 44.306 45.100 0.032 0.000 0.851 46 G HN -0.209 nan 8.290 nan 0.000 0.567 50 V N 5.362 125.289 119.914 0.021 0.000 2.384 50 V HA 0.522 4.642 4.120 0.001 0.000 0.287 50 V C -0.261 175.847 176.094 0.024 0.000 1.020 50 V CA -0.504 61.810 62.300 0.024 0.000 0.850 50 V CB 1.750 33.594 31.823 0.035 0.000 0.987 50 V HN 0.673 nan 8.190 nan 0.000 0.436 51 L N 5.914 127.133 121.223 -0.008 0.000 2.259 51 L HA 0.460 4.801 4.340 0.001 0.000 0.288 51 L C -0.602 176.235 176.870 -0.055 0.000 1.051 51 L CA -0.131 54.687 54.840 -0.037 0.000 0.824 51 L CB 0.595 42.603 42.059 -0.085 0.000 1.206 51 L HN 0.600 nan 8.230 nan 0.000 0.429 52 F N 4.214 124.073 119.950 -0.153 0.000 2.421 52 F HA 0.559 5.087 4.527 0.001 0.000 0.337 52 F C -0.245 175.427 175.800 -0.213 0.000 1.105 52 F CA -0.202 57.678 58.000 -0.201 0.000 1.049 52 F CB 0.965 39.854 39.000 -0.185 0.000 1.139 52 F HN 0.393 nan 8.300 nan 0.000 0.479 53 D N 4.626 124.233 120.400 -1.320 0.000 2.599 53 D HA 0.207 4.848 4.640 0.001 0.000 0.252 53 D C 0.632 176.264 176.300 -1.113 0.000 1.232 53 D CA -0.338 53.065 54.000 -0.995 0.000 0.819 53 D CB 1.931 42.424 40.800 -0.511 0.000 1.401 53 D HN 0.646 nan 8.370 nan 0.000 0.429 54 I N -0.991 119.168 120.570 -0.686 0.000 2.876 54 I HA 0.147 4.318 4.170 0.001 0.000 0.264 54 I C 0.484 176.421 176.117 -0.300 0.000 1.204 54 I CA 0.093 61.126 61.300 -0.446 0.000 1.485 54 I CB 0.120 37.974 38.000 -0.244 0.000 1.103 54 I HN -0.067 nan 8.210 nan 0.000 0.446 55 V N 3.758 123.501 119.914 -0.284 0.000 2.485 55 V HA 0.012 4.132 4.120 0.001 0.000 0.287 55 V C 0.587 176.566 176.094 -0.193 0.000 1.022 55 V CA -0.116 62.067 62.300 -0.195 0.000 1.067 55 V CB 0.259 31.979 31.823 -0.171 0.000 0.967 55 V HN 0.307 nan 8.190 nan 0.000 0.479 56 K N 6.119 126.441 120.400 -0.129 0.000 2.489 56 K HA -0.008 4.313 4.320 0.001 0.000 0.278 56 K C 1.074 177.633 176.600 -0.070 0.000 1.000 56 K CA 0.736 56.967 56.287 -0.092 0.000 1.012 56 K CB -0.138 32.332 32.500 -0.050 0.000 0.903 56 K HN 0.678 nan 8.250 nan 0.000 0.485 57 N N 1.956 120.640 118.700 -0.026 0.000 2.806 57 N HA -0.323 4.418 4.740 0.001 0.000 0.224 57 N C 1.010 176.512 175.510 -0.013 0.000 0.837 57 N CA 1.879 54.969 53.050 0.066 0.000 1.394 57 N CB -1.159 37.364 38.487 0.060 0.000 0.940 57 N HN 0.741 nan 8.380 nan 0.000 0.601 58 M N 1.000 120.552 119.600 -0.081 0.000 2.113 58 M HA -0.136 4.345 4.480 0.001 0.000 0.255 58 M C -1.086 175.137 176.300 -0.129 0.000 1.073 58 M CA 2.659 57.900 55.300 -0.099 0.000 1.091 58 M CB -1.654 30.874 32.600 -0.120 0.000 1.309 58 M HN 0.121 nan 8.290 nan 0.000 0.407 59 P HA -0.144 nan 4.420 nan 0.000 0.218 59 P C 1.263 178.442 177.300 -0.203 0.000 1.149 59 P CA 1.553 64.504 63.100 -0.248 0.000 0.817 59 P CB -0.665 30.815 31.700 -0.366 0.000 0.785 60 H N -0.414 118.607 119.070 -0.083 0.000 2.389 60 H HA -0.002 4.555 4.556 0.001 0.000 0.299 60 H C 2.286 177.577 175.328 -0.062 0.000 1.081 60 H CA 1.801 57.810 56.048 -0.064 0.000 1.345 60 H CB -1.096 28.634 29.762 -0.053 0.000 1.393 60 H HN 0.169 nan 8.280 nan 0.000 0.520 61 G N 1.148 109.986 108.800 0.062 0.000 2.421 61 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 61 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 61 G C 1.775 176.661 174.900 -0.023 0.000 1.171 61 G CA 0.455 45.565 45.100 0.016 0.000 0.775 61 G HN 0.323 nan 8.290 nan 0.000 0.543 62 K N 0.625 120.996 120.400 -0.048 0.000 2.097 62 K HA 0.033 4.353 4.320 0.001 0.000 0.206 62 K C 2.932 179.488 176.600 -0.074 0.000 1.049 62 K CA 0.949 57.197 56.287 -0.065 0.000 0.933 62 K CB -0.209 32.242 32.500 -0.082 0.000 0.717 62 K HN 0.272 nan 8.250 nan 0.000 0.442 63 A N 1.596 124.377 122.820 -0.065 0.000 1.902 63 A HA -0.163 4.158 4.320 0.001 0.000 0.217 63 A C 2.110 179.626 177.584 -0.115 0.000 1.181 63 A CA 1.111 53.108 52.037 -0.066 0.000 0.623 63 A CB -0.537 18.448 19.000 -0.025 0.000 0.818 63 A HN 0.209 nan 8.150 nan 0.000 0.443 64 L N 0.519 121.680 121.223 -0.104 0.000 1.970 64 L HA -0.201 4.140 4.340 0.001 0.000 0.212 64 L C 2.074 178.651 176.870 -0.489 0.000 1.071 64 L CA 2.882 57.601 54.840 -0.201 0.000 0.751 64 L CB -0.854 41.173 42.059 -0.054 0.000 0.889 64 L HN 0.504 nan 8.230 nan 0.000 0.432 65 D N -1.332 118.917 120.400 -0.252 0.000 2.126 65 D HA -0.227 4.414 4.640 0.001 0.000 0.190 65 D C 1.922 178.062 176.300 -0.267 0.000 1.001 65 D CA 2.177 56.057 54.000 -0.200 0.000 0.841 65 D CB -0.280 40.490 40.800 -0.051 0.000 0.949 65 D HN 0.439 nan 8.370 nan 0.000 0.446 66 T N -0.662 113.782 114.554 -0.183 0.000 2.759 66 T HA -0.172 4.178 4.350 0.001 0.000 0.269 66 T C 2.052 176.661 174.700 -0.151 0.000 1.042 66 T CA 1.950 63.975 62.100 -0.124 0.000 1.140 66 T CB -0.566 68.255 68.868 -0.079 0.000 0.864 66 T HN 0.347 nan 8.240 nan 0.000 0.455 67 S N 1.537 117.090 115.700 -0.245 0.000 2.399 67 S HA -0.210 4.261 4.470 0.001 0.000 0.231 67 S C 1.664 176.193 174.600 -0.119 0.000 1.022 67 S CA 1.287 59.380 58.200 -0.179 0.000 0.983 67 S CB -0.855 62.242 63.200 -0.173 0.000 0.803 67 S HN 0.736 nan 8.310 nan 0.000 0.480 68 H N 1.721 120.785 119.070 -0.011 0.000 2.491 68 H HA -0.000 4.556 4.556 0.001 0.000 0.290 68 H C 2.524 177.835 175.328 -0.028 0.000 1.050 68 H CA 1.275 57.312 56.048 -0.019 0.000 1.309 68 H CB -0.339 29.411 29.762 -0.019 0.000 1.392 68 H HN 0.730 nan 8.280 nan 0.000 0.554 69 T N -1.476 113.106 114.554 0.048 0.000 3.051 69 T HA -0.108 4.243 4.350 0.001 0.000 0.269 69 T C 1.744 176.442 174.700 -0.004 0.000 1.127 69 T CA 0.596 62.706 62.100 0.016 0.000 1.107 69 T CB -0.103 68.768 68.868 0.004 0.000 0.898 69 T HN 0.349 nan 8.240 nan 0.000 0.517 70 N N 1.222 119.924 118.700 0.004 0.000 2.192 70 N HA -0.097 4.644 4.740 0.001 0.000 0.188 70 N C 1.799 177.289 175.510 -0.035 0.000 1.013 70 N CA 1.289 54.340 53.050 0.000 0.000 0.863 70 N CB -0.332 38.163 38.487 0.012 0.000 0.990 70 N HN 0.351 nan 8.380 nan 0.000 0.430 71 V N 1.379 121.265 119.914 -0.045 0.000 2.270 71 V HA -0.159 3.962 4.120 0.001 0.000 0.245 71 V C 1.586 177.537 176.094 -0.238 0.000 1.043 71 V CA 1.222 63.458 62.300 -0.107 0.000 1.014 71 V CB -0.348 31.436 31.823 -0.065 0.000 0.645 71 V HN 0.199 nan 8.190 nan 0.000 0.447 72 M N 0.149 119.643 119.600 -0.177 0.000 2.868 72 M HA 0.001 4.482 4.480 0.001 0.000 0.200 72 M C -0.474 175.640 176.300 -0.310 0.000 1.098 72 M CA 1.106 56.261 55.300 -0.241 0.000 1.072 72 M CB -1.070 31.469 32.600 -0.101 0.000 1.794 72 M HN 0.471 nan 8.290 nan 0.000 0.477 73 Y N -3.365 116.943 120.300 0.013 0.000 3.256 73 Y HA 0.326 4.876 4.550 0.001 0.000 0.220 73 Y C 0.396 176.302 175.900 0.010 0.000 0.896 73 Y CA -0.754 57.353 58.100 0.011 0.000 1.167 73 Y CB -0.365 38.100 38.460 0.008 0.000 1.267 73 Y HN -0.054 nan 8.280 nan 0.000 0.687 74 S N 0.733 116.501 115.700 0.114 0.000 2.768 74 S HA 0.521 4.991 4.470 0.001 0.000 0.300 74 S C -0.326 174.306 174.600 0.053 0.000 1.122 74 S CA -0.679 57.571 58.200 0.082 0.000 0.995 74 S CB 1.271 64.508 63.200 0.061 0.000 1.195 74 S HN 0.323 nan 8.310 nan 0.000 0.547 75 N N 0.710 119.435 118.700 0.042 0.000 2.700 75 N HA 0.282 5.023 4.740 0.001 0.000 0.242 75 N C -1.934 173.591 175.510 0.025 0.000 1.541 75 N CA -0.162 52.907 53.050 0.031 0.000 0.764 75 N CB 0.081 38.587 38.487 0.031 0.000 1.319 75 N HN 0.428 nan 8.380 nan 0.000 0.518 76 C N 1.588 120.902 119.300 0.022 0.000 2.322 76 C HA 0.468 4.928 4.460 0.001 0.000 0.324 76 C C 0.494 175.492 174.990 0.013 0.000 1.284 76 C CA -0.931 58.098 59.018 0.019 0.000 1.606 76 C CB 0.456 28.207 27.740 0.019 0.000 2.251 76 C HN 0.350 nan 8.230 nan 0.000 0.502 77 K N 1.747 122.156 120.400 0.014 0.000 2.382 77 K HA 0.466 4.786 4.320 0.001 0.000 0.275 77 K C -0.725 175.878 176.600 0.005 0.000 1.009 77 K CA 0.003 56.296 56.287 0.010 0.000 0.970 77 K CB 0.611 33.120 32.500 0.015 0.000 0.934 77 K HN 0.457 nan 8.250 nan 0.000 0.479 78 V N 2.268 122.179 119.914 -0.005 0.000 2.482 78 V HA 0.237 4.358 4.120 0.001 0.000 0.295 78 V C -0.808 175.283 176.094 -0.004 0.000 1.026 78 V CA -0.717 61.576 62.300 -0.012 0.000 0.856 78 V CB 1.693 33.495 31.823 -0.036 0.000 1.001 78 V HN 0.755 nan 8.190 nan 0.000 0.424 79 S N 2.395 118.102 115.700 0.011 0.000 2.542 79 S HA 0.838 5.308 4.470 0.001 0.000 0.293 79 S C 0.275 174.889 174.600 0.023 0.000 1.089 79 S CA -0.506 57.720 58.200 0.042 0.000 0.961 79 S CB 2.117 65.350 63.200 0.055 0.000 1.062 79 S HN 1.010 nan 8.310 nan 0.000 0.483 80 G N 0.459 109.292 108.800 0.054 0.000 2.462 80 G HA2 0.660 4.621 3.960 0.001 0.000 0.319 80 G HA3 0.660 4.621 3.960 0.001 0.000 0.319 80 G C -0.487 174.262 174.900 -0.252 0.000 1.171 80 G CA -0.400 44.579 45.100 -0.202 0.000 0.920 80 G HN 0.678 nan 8.290 nan 0.000 0.499 84 T N -0.212 114.477 114.554 0.225 0.000 2.847 84 T HA 0.210 4.560 4.350 0.001 0.000 0.291 84 T C 0.451 175.142 174.700 -0.014 0.000 0.998 84 T CA -0.361 61.816 62.100 0.128 0.000 0.967 84 T CB 0.950 69.859 68.868 0.068 0.000 0.954 84 T HN 0.107 nan 8.240 nan 0.000 0.441 85 Y N 1.399 121.592 120.300 -0.178 0.000 2.241 85 Y HA -0.183 4.368 4.550 0.001 0.000 0.286 85 Y C 2.079 177.709 175.900 -0.450 0.000 1.166 85 Y CA 0.996 58.678 58.100 -0.697 0.000 1.203 85 Y CB 0.098 37.869 38.460 -1.149 0.000 0.977 85 Y HN 0.560 nan 8.280 nan 0.000 0.529 86 D N -0.330 120.020 120.400 -0.084 0.000 2.371 86 D HA -0.115 4.526 4.640 0.001 0.000 0.221 86 D C 1.057 177.329 176.300 -0.046 0.000 0.986 86 D CA 0.738 54.716 54.000 -0.036 0.000 0.899 86 D CB -0.331 40.475 40.800 0.009 0.000 0.902 86 D HN 0.374 nan 8.370 nan 0.000 0.530 87 D N -0.131 120.224 120.400 -0.075 0.000 2.378 87 D HA -0.031 4.610 4.640 0.001 0.000 0.227 87 D C 1.955 178.216 176.300 -0.066 0.000 1.012 87 D CA 0.072 54.045 54.000 -0.045 0.000 0.905 87 D CB 0.080 40.874 40.800 -0.011 0.000 0.895 87 D HN 0.301 nan 8.370 nan 0.000 0.532 88 L N 0.487 121.646 121.223 -0.108 0.000 2.362 88 L HA -0.009 4.332 4.340 0.001 0.000 0.219 88 L C 1.163 178.018 176.870 -0.025 0.000 1.134 88 L CA -0.076 54.718 54.840 -0.077 0.000 0.807 88 L CB -0.261 41.749 42.059 -0.083 0.000 0.927 88 L HN -0.086 nan 8.230 nan 0.000 0.447 89 A N 0.023 122.834 122.820 -0.015 0.000 2.546 89 A HA 0.335 4.655 4.320 0.001 0.000 0.243 89 A C 1.462 179.052 177.584 0.011 0.000 1.063 89 A CA 0.649 52.688 52.037 0.004 0.000 0.757 89 A CB -0.320 18.685 19.000 0.008 0.000 0.991 89 A HN 0.576 nan 8.150 nan 0.000 0.503 90 G N 0.785 109.596 108.800 0.019 0.000 2.179 90 G HA2 0.125 4.085 3.960 0.001 0.000 0.260 90 G HA3 0.125 4.085 3.960 0.001 0.000 0.260 90 G C 0.637 175.558 174.900 0.034 0.000 0.977 90 G CA 0.530 45.646 45.100 0.027 0.000 0.641 90 G HN 2.279 nan 8.290 nan 0.000 0.533 91 A N 0.039 122.877 122.820 0.030 0.000 2.511 91 A HA 0.502 4.823 4.320 0.001 0.000 0.242 91 A C 1.161 178.784 177.584 0.065 0.000 1.069 91 A CA 1.008 53.068 52.037 0.039 0.000 0.763 91 A CB 0.286 19.299 19.000 0.022 0.000 1.001 91 A HN 0.267 nan 8.150 nan 0.000 0.498 92 D N 0.589 121.043 120.400 0.089 0.000 2.323 92 D HA 0.141 4.782 4.640 0.001 0.000 0.218 92 D C -0.092 176.312 176.300 0.173 0.000 0.973 92 D CA 1.135 55.219 54.000 0.141 0.000 0.890 92 D CB 0.515 41.408 40.800 0.155 0.000 1.011 92 D HN 0.269 nan 8.370 nan 0.000 0.499 93 V N 1.377 121.372 119.914 0.135 0.000 2.709 93 V HA 0.351 4.471 4.120 0.001 0.000 0.308 93 V C -0.385 175.747 176.094 0.064 0.000 1.062 93 V CA -0.771 61.605 62.300 0.126 0.000 0.901 93 V CB 2.949 34.876 31.823 0.173 0.000 1.003 93 V HN -0.249 nan 8.190 nan 0.000 0.425 94 V N 5.659 125.584 119.914 0.018 0.000 2.487 94 V HA 0.577 4.697 4.120 0.001 0.000 0.298 94 V C -0.568 175.514 176.094 -0.021 0.000 1.028 94 V CA -0.406 61.892 62.300 -0.005 0.000 0.860 94 V CB 1.917 33.725 31.823 -0.025 0.000 0.991 94 V HN 0.703 nan 8.190 nan 0.000 0.427 95 I N 4.793 125.363 120.570 -0.001 0.000 2.410 95 I HA 0.443 4.613 4.170 0.001 0.000 0.286 95 I C -0.678 175.438 176.117 -0.002 0.000 1.009 95 I CA -0.749 60.548 61.300 -0.006 0.000 1.111 95 I CB 2.117 40.126 38.000 0.015 0.000 1.262 95 I HN 0.282 nan 8.210 nan 0.000 0.443 96 V N 5.168 125.072 119.914 -0.017 0.000 2.311 96 V HA 0.212 4.333 4.120 0.001 0.000 0.275 96 V C 0.914 177.001 176.094 -0.011 0.000 1.022 96 V CA -0.230 62.066 62.300 -0.006 0.000 0.830 96 V CB 0.967 32.781 31.823 -0.015 0.000 1.012 96 V HN 0.916 nan 8.190 nan 0.000 0.452 97 T N 0.857 115.407 114.554 -0.006 0.000 3.044 97 T HA 0.354 4.705 4.350 0.001 0.000 0.260 97 T C 0.824 175.501 174.700 -0.038 0.000 1.019 97 T CA 0.409 62.498 62.100 -0.018 0.000 0.921 97 T CB 0.414 69.269 68.868 -0.022 0.000 1.053 97 T HN 0.728 nan 8.240 nan 0.000 0.533 98 A N 0.810 123.613 122.820 -0.028 0.000 2.567 98 A HA 0.591 4.912 4.320 0.001 0.000 0.240 98 A C 1.145 178.663 177.584 -0.111 0.000 1.053 98 A CA 0.641 52.641 52.037 -0.062 0.000 0.755 98 A CB -0.886 18.125 19.000 0.018 0.000 0.978 98 A HN 1.393 nan 8.150 nan 0.000 0.507 99 G N 0.920 109.568 108.800 -0.254 0.000 2.334 99 G HA2 0.371 4.332 3.960 0.001 0.000 0.249 99 G HA3 0.371 4.332 3.960 0.001 0.000 0.249 99 G C -0.930 173.587 174.900 -0.639 0.000 1.327 99 G CA -0.677 44.211 45.100 -0.354 0.000 0.979 99 G HN 0.797 nan 8.290 nan 0.000 0.471 100 F N 0.443 120.408 119.950 0.025 0.000 2.522 100 F HA 0.582 5.110 4.527 0.002 0.000 0.324 100 F C 1.629 177.477 175.800 0.081 0.000 1.077 100 F CA 0.148 58.171 58.000 0.039 0.000 0.944 100 F CB 2.599 41.619 39.000 0.033 0.000 1.175 100 F HN 0.640 nan 8.300 nan 0.000 0.468 101 T N -2.450 112.274 114.554 0.284 0.000 3.040 101 T HA 0.270 4.621 4.350 0.001 0.000 0.252 101 T C 0.549 175.509 174.700 0.433 0.000 1.064 101 T CA 0.362 62.645 62.100 0.305 0.000 1.110 101 T CB 0.169 69.148 68.868 0.186 0.000 0.921 101 T HN 0.241 nan 8.240 nan 0.000 0.480 102 K N 1.551 122.149 120.400 0.330 0.000 2.197 102 K HA 0.565 4.886 4.320 0.001 0.000 0.247 102 K C 0.368 177.062 176.600 0.157 0.000 1.077 102 K CA -0.449 56.021 56.287 0.305 0.000 0.882 102 K CB 1.074 33.713 32.500 0.233 0.000 1.396 102 K HN 0.334 nan 8.250 nan 0.000 0.482 106 E N 0.540 120.812 120.200 0.120 0.000 2.463 106 E HA 0.079 4.430 4.350 0.001 0.000 0.193 106 E C -0.797 175.874 176.600 0.118 0.000 1.041 106 E CA -0.595 55.861 56.400 0.092 0.000 0.879 106 E CB 0.165 29.897 29.700 0.052 0.000 0.997 106 E HN 0.223 nan 8.360 nan 0.000 0.478 107 W N 3.075 124.379 121.300 0.006 0.000 2.520 107 W HA -0.037 4.624 4.660 0.002 0.000 0.337 107 W C -0.033 176.486 176.519 -0.000 0.000 1.406 107 W CA 0.669 58.018 57.345 0.007 0.000 1.318 107 W CB 0.238 29.706 29.460 0.014 0.000 1.338 107 W HN -0.127 nan 8.180 nan 0.000 0.570 108 N N 5.247 123.507 118.700 -0.734 0.000 2.430 108 N HA 0.212 4.953 4.740 0.001 0.000 0.290 108 N C 0.731 175.680 175.510 -0.935 0.000 1.063 108 N CA -0.561 52.046 53.050 -0.739 0.000 0.883 108 N CB 1.134 39.423 38.487 -0.330 0.000 1.465 108 N HN 0.609 nan 8.380 nan 0.000 0.493 109 R N 1.290 121.194 120.500 -0.993 0.000 2.159 109 R HA -0.117 4.224 4.340 0.001 0.000 0.237 109 R C 0.300 176.406 176.300 -0.323 0.000 1.131 109 R CA 1.401 57.137 56.100 -0.607 0.000 0.982 109 R CB 0.128 30.205 30.300 -0.372 0.000 0.868 109 R HN 0.541 nan 8.270 nan 0.000 0.453 110 D N 0.634 120.864 120.400 -0.284 0.000 2.178 110 D HA -0.136 4.505 4.640 0.001 0.000 0.201 110 D C 1.130 177.343 176.300 -0.145 0.000 0.980 110 D CA 1.118 55.015 54.000 -0.173 0.000 0.842 110 D CB -0.251 40.461 40.800 -0.147 0.000 0.948 110 D HN 0.159 nan 8.370 nan 0.000 0.472 111 D N -0.195 120.095 120.400 -0.183 0.000 2.348 111 D HA -0.025 4.616 4.640 0.001 0.000 0.216 111 D C 1.931 178.173 176.300 -0.096 0.000 0.970 111 D CA 0.168 54.090 54.000 -0.131 0.000 0.889 111 D CB 0.089 40.803 40.800 -0.143 0.000 0.912 111 D HN 0.300 nan 8.370 nan 0.000 0.524 112 L N 0.276 121.442 121.223 -0.095 0.000 2.418 112 L HA 0.058 4.399 4.340 0.001 0.000 0.218 112 L C 2.342 179.215 176.870 0.005 0.000 1.125 112 L CA 0.030 54.861 54.840 -0.015 0.000 0.835 112 L CB -0.109 41.968 42.059 0.029 0.000 0.953 112 L HN 0.031 nan 8.230 nan 0.000 0.454 113 L N 1.407 122.614 121.223 -0.027 0.000 2.012 113 L HA -0.145 4.196 4.340 0.001 0.000 0.210 113 L C -0.341 176.526 176.870 -0.005 0.000 1.073 113 L CA 1.855 56.685 54.840 -0.017 0.000 0.748 113 L CB -1.049 40.992 42.059 -0.029 0.000 0.891 113 L HN 0.184 nan 8.230 nan 0.000 0.431 114 P HA -0.143 nan 4.420 nan 0.000 0.220 114 P C 1.741 179.037 177.300 -0.007 0.000 1.148 114 P CA 1.427 64.522 63.100 -0.007 0.000 0.803 114 P CB -0.004 31.682 31.700 -0.023 0.000 0.782 115 L N -1.556 119.669 121.223 0.003 0.000 2.307 115 L HA 0.086 4.426 4.340 0.001 0.000 0.211 115 L C 1.562 178.563 176.870 0.219 0.000 1.099 115 L CA 0.915 55.774 54.840 0.032 0.000 0.816 115 L CB -0.514 41.502 42.059 -0.072 0.000 0.952 115 L HN -0.038 nan 8.230 nan 0.000 0.455 116 N N -0.125 118.664 118.700 0.147 0.000 2.197 116 N HA -0.028 4.713 4.740 0.001 0.000 0.201 116 N C 1.304 176.832 175.510 0.030 0.000 1.148 116 N CA 0.278 53.400 53.050 0.120 0.000 0.883 116 N CB 0.072 38.618 38.487 0.099 0.000 1.012 116 N HN 0.396 nan 8.380 nan 0.000 0.507 117 N N 1.644 120.344 118.700 0.001 0.000 2.058 117 N HA -0.115 4.626 4.740 0.001 0.000 0.191 117 N C 1.397 176.854 175.510 -0.087 0.000 1.037 117 N CA 1.173 54.187 53.050 -0.059 0.000 0.848 117 N CB -0.289 38.163 38.487 -0.060 0.000 1.021 117 N HN -0.065 nan 8.380 nan 0.000 0.422 118 K N 0.300 120.666 120.400 -0.057 0.000 2.211 118 K HA 0.060 4.380 4.320 0.001 0.000 0.203 118 K C 1.997 178.562 176.600 -0.058 0.000 1.050 118 K CA 0.568 56.811 56.287 -0.073 0.000 0.945 118 K CB -0.275 32.205 32.500 -0.032 0.000 0.732 118 K HN 0.373 nan 8.250 nan 0.000 0.451 119 I N 0.753 121.317 120.570 -0.011 0.000 2.286 119 I HA -0.247 3.924 4.170 0.001 0.000 0.245 119 I C 2.304 178.409 176.117 -0.020 0.000 1.104 119 I CA 0.789 62.099 61.300 0.016 0.000 1.397 119 I CB -0.209 37.813 38.000 0.038 0.000 1.072 119 I HN 0.047 nan 8.210 nan 0.000 0.417 120 M N 0.280 119.847 119.600 -0.054 0.000 2.080 120 M HA -0.201 4.280 4.480 0.001 0.000 0.260 120 M C 2.486 178.704 176.300 -0.137 0.000 1.068 120 M CA 1.979 57.232 55.300 -0.078 0.000 1.109 120 M CB -1.079 31.468 32.600 -0.089 0.000 1.342 120 M HN 0.223 nan 8.290 nan 0.000 0.405 121 I N 0.046 120.467 120.570 -0.250 0.000 2.127 121 I HA -0.318 3.853 4.170 0.001 0.000 0.241 121 I C 2.566 178.501 176.117 -0.304 0.000 1.075 121 I CA 1.643 62.666 61.300 -0.461 0.000 1.334 121 I CB -0.515 37.129 38.000 -0.594 0.000 1.040 121 I HN 0.403 nan 8.210 nan 0.000 0.405 122 E N 1.368 121.435 120.200 -0.220 0.000 2.085 122 E HA -0.231 4.119 4.350 0.001 0.000 0.194 122 E C 2.267 178.719 176.600 -0.246 0.000 0.994 122 E CA 1.403 57.665 56.400 -0.231 0.000 0.801 122 E CB -0.042 29.588 29.700 -0.115 0.000 0.743 122 E HN 0.444 nan 8.360 nan 0.000 0.453 123 I N 0.418 120.924 120.570 -0.105 0.000 2.252 123 I HA -0.157 4.014 4.170 0.001 0.000 0.245 123 I C 2.474 178.548 176.117 -0.071 0.000 1.102 123 I CA 1.068 62.348 61.300 -0.034 0.000 1.385 123 I CB -0.439 37.599 38.000 0.065 0.000 1.064 123 I HN 0.258 nan 8.210 nan 0.000 0.414 124 G N 0.454 109.208 108.800 -0.077 0.000 2.440 124 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 124 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 124 G C 1.731 176.584 174.900 -0.077 0.000 1.154 124 G CA 0.865 45.941 45.100 -0.040 0.000 0.767 124 G HN 0.501 nan 8.290 nan 0.000 0.552 125 G N -0.189 108.509 108.800 -0.170 0.000 2.422 125 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 125 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 125 G C 1.529 176.247 174.900 -0.303 0.000 1.146 125 G CA 1.120 46.074 45.100 -0.244 0.000 0.769 125 G HN 0.597 nan 8.290 nan 0.000 0.547 126 H N -0.261 118.682 119.070 -0.213 0.000 2.389 126 H HA 0.148 4.704 4.556 0.001 0.000 0.299 126 H C 2.528 177.785 175.328 -0.118 0.000 1.081 126 H CA 0.849 56.772 56.048 -0.208 0.000 1.345 126 H CB 0.090 29.634 29.762 -0.364 0.000 1.393 126 H HN 0.301 nan 8.280 nan 0.000 0.520 127 I N 0.570 121.142 120.570 0.002 0.000 2.252 127 I HA -0.245 3.926 4.170 0.001 0.000 0.245 127 I C 2.449 178.560 176.117 -0.010 0.000 1.102 127 I CA 1.181 62.479 61.300 -0.003 0.000 1.385 127 I CB -0.113 37.879 38.000 -0.014 0.000 1.064 127 I HN 0.184 nan 8.210 nan 0.000 0.414 128 K N 1.370 121.754 120.400 -0.028 0.000 2.097 128 K HA -0.258 4.063 4.320 0.001 0.000 0.206 128 K C 2.221 178.810 176.600 -0.019 0.000 1.049 128 K CA 1.581 57.853 56.287 -0.025 0.000 0.933 128 K CB -0.016 32.461 32.500 -0.039 0.000 0.717 128 K HN 0.146 nan 8.250 nan 0.000 0.442 129 K N -0.071 120.314 120.400 -0.025 0.000 2.062 129 K HA -0.081 4.240 4.320 0.001 0.000 0.205 129 K C 1.500 178.106 176.600 0.010 0.000 1.051 129 K CA 1.379 57.660 56.287 -0.010 0.000 0.941 129 K CB 0.081 32.576 32.500 -0.007 0.000 0.719 129 K HN 0.178 nan 8.250 nan 0.000 0.440 130 N N -0.263 118.448 118.700 0.019 0.000 2.432 130 N HA 0.029 4.769 4.740 0.001 0.000 0.174 130 N C 0.159 175.677 175.510 0.015 0.000 1.037 130 N CA 0.796 53.858 53.050 0.019 0.000 0.892 130 N CB 0.651 39.151 38.487 0.021 0.000 1.049 130 N HN 0.335 nan 8.380 nan 0.000 0.442 131 C N -1.113 118.195 119.300 0.013 0.000 2.782 131 C HA 0.405 4.866 4.460 0.001 0.000 0.328 131 C C 0.748 175.750 174.990 0.021 0.000 1.145 131 C CA -1.369 57.661 59.018 0.019 0.000 1.358 131 C CB 0.174 27.925 27.740 0.018 0.000 1.841 131 C HN 0.390 nan 8.230 nan 0.000 0.477 132 N N 0.607 119.335 118.700 0.048 0.000 2.048 132 N HA -0.261 4.480 4.740 0.001 0.000 0.229 132 N C 0.740 176.307 175.510 0.095 0.000 1.384 132 N CA 1.068 54.161 53.050 0.071 0.000 0.812 132 N CB -0.217 38.312 38.487 0.071 0.000 1.303 132 N HN 1.095 nan 8.380 nan 0.000 0.639 133 A N 0.263 123.126 122.820 0.071 0.000 2.366 133 A HA 0.382 4.703 4.320 0.001 0.000 0.249 133 A C -0.081 177.542 177.584 0.065 0.000 1.084 133 A CA -0.289 51.796 52.037 0.080 0.000 0.794 133 A CB 0.257 19.282 19.000 0.040 0.000 1.034 133 A HN 0.245 nan 8.150 nan 0.000 0.491 134 F N 2.592 122.455 119.950 -0.145 0.000 2.411 134 F HA 0.538 5.066 4.527 0.001 0.000 0.350 134 F C -0.415 175.253 175.800 -0.220 0.000 1.114 134 F CA -1.039 56.763 58.000 -0.329 0.000 1.135 134 F CB 0.628 39.037 39.000 -0.985 0.000 1.120 134 F HN 0.301 nan 8.300 nan 0.000 0.495 135 I N 7.784 127.889 120.570 -0.776 0.000 2.441 135 I HA 0.381 4.552 4.170 0.001 0.000 0.295 135 I C -0.438 175.345 176.117 -0.557 0.000 0.994 135 I CA -0.824 60.192 61.300 -0.473 0.000 1.144 135 I CB 1.536 39.370 38.000 -0.277 0.000 1.314 135 I HN 0.507 nan 8.210 nan 0.000 0.445 136 I N 5.770 126.172 120.570 -0.280 0.000 2.410 136 I HA 0.357 4.528 4.170 0.001 0.000 0.286 136 I C -0.343 175.704 176.117 -0.117 0.000 1.009 136 I CA -0.766 60.423 61.300 -0.184 0.000 1.111 136 I CB 2.139 40.104 38.000 -0.058 0.000 1.262 136 I HN 0.146 nan 8.210 nan 0.000 0.443 137 V N 7.260 127.103 119.914 -0.118 0.000 2.439 137 V HA 0.247 4.367 4.120 0.001 0.000 0.282 137 V C 0.627 176.680 176.094 -0.069 0.000 1.039 137 V CA -0.220 62.024 62.300 -0.093 0.000 0.913 137 V CB 1.767 33.516 31.823 -0.124 0.000 0.983 137 V HN 0.627 nan 8.190 nan 0.000 0.460 138 V N 2.096 121.982 119.914 -0.047 0.000 3.219 138 V HA 0.038 4.159 4.120 0.001 0.000 0.240 138 V C 1.096 177.185 176.094 -0.007 0.000 1.222 138 V CA 0.434 62.714 62.300 -0.034 0.000 1.181 138 V CB 0.349 32.160 31.823 -0.021 0.000 0.941 138 V HN 0.907 nan 8.190 nan 0.000 0.471 139 T N 2.750 117.300 114.554 -0.006 0.000 2.891 139 T HA -0.032 4.319 4.350 0.001 0.000 0.296 139 T C 0.153 174.870 174.700 0.028 0.000 1.025 139 T CA 0.738 62.846 62.100 0.014 0.000 1.149 139 T CB -0.308 68.557 68.868 -0.005 0.000 1.007 139 T HN 0.424 nan 8.240 nan 0.000 0.528 140 N N 3.817 122.557 118.700 0.067 0.000 2.513 140 N HA 0.276 5.017 4.740 0.001 0.000 0.274 140 N C -2.478 173.048 175.510 0.026 0.000 1.189 140 N CA -1.658 51.433 53.050 0.068 0.000 0.975 140 N CB 0.751 39.306 38.487 0.112 0.000 1.157 140 N HN 0.352 nan 8.380 nan 0.000 0.465 141 P HA -0.015 nan 4.420 nan 0.000 0.281 141 P C 0.668 177.970 177.300 0.003 0.000 1.286 141 P CA 0.033 63.130 63.100 -0.006 0.000 0.772 141 P CB 1.312 32.984 31.700 -0.045 0.000 0.862 142 V N 3.942 123.884 119.914 0.047 0.000 2.407 142 V HA -0.215 3.906 4.120 0.001 0.000 0.248 142 V C 1.547 177.623 176.094 -0.031 0.000 1.055 142 V CA 2.086 64.392 62.300 0.010 0.000 1.049 142 V CB -0.688 31.149 31.823 0.024 0.000 0.662 142 V HN 0.439 nan 8.190 nan 0.000 0.455 143 D N -0.445 119.953 120.400 -0.004 0.000 2.219 143 D HA -0.096 4.544 4.640 0.001 0.000 0.205 143 D C 2.100 178.371 176.300 -0.049 0.000 0.970 143 D CA 1.505 55.500 54.000 -0.007 0.000 0.851 143 D CB 0.135 40.946 40.800 0.017 0.000 0.943 143 D HN 0.495 nan 8.370 nan 0.000 0.488 144 V N 1.226 121.110 119.914 -0.049 0.000 2.446 144 V HA -0.156 3.964 4.120 0.001 0.000 0.244 144 V C 2.443 178.470 176.094 -0.112 0.000 1.039 144 V CA 0.924 63.191 62.300 -0.055 0.000 1.045 144 V CB -0.229 31.572 31.823 -0.037 0.000 0.681 144 V HN 0.135 nan 8.190 nan 0.000 0.459 145 M N -0.342 119.193 119.600 -0.109 0.000 2.229 145 M HA -0.062 4.418 4.480 0.001 0.000 0.264 145 M C 2.350 178.540 176.300 -0.182 0.000 1.063 145 M CA 1.341 56.568 55.300 -0.122 0.000 1.114 145 M CB -1.163 31.391 32.600 -0.078 0.000 1.387 145 M HN 0.337 nan 8.290 nan 0.000 0.420 146 V N 0.326 120.087 119.914 -0.255 0.000 2.358 146 V HA -0.281 3.840 4.120 0.001 0.000 0.246 146 V C 2.321 178.028 176.094 -0.645 0.000 1.047 146 V CA 2.181 64.230 62.300 -0.419 0.000 1.035 146 V CB -0.395 31.158 31.823 -0.450 0.000 0.658 146 V HN 0.574 nan 8.190 nan 0.000 0.452 147 Q N -0.924 118.442 119.800 -0.724 0.000 2.167 147 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 147 Q C 2.151 178.078 176.000 -0.121 0.000 0.970 147 Q CA 2.140 57.622 55.803 -0.535 0.000 0.855 147 Q CB -0.170 28.472 28.738 -0.160 0.000 0.911 147 Q HN 0.654 nan 8.270 nan 0.000 0.438 148 L N 0.183 121.333 121.223 -0.121 0.000 2.056 148 L HA -0.143 4.198 4.340 0.001 0.000 0.207 148 L C 2.035 178.934 176.870 0.047 0.000 1.078 148 L CA 1.296 56.101 54.840 -0.058 0.000 0.749 148 L CB -0.572 41.366 42.059 -0.203 0.000 0.901 148 L HN 0.324 nan 8.230 nan 0.000 0.433 149 L N -0.674 120.525 121.223 -0.041 0.000 2.056 149 L HA -0.234 4.106 4.340 0.001 0.000 0.207 149 L C 2.601 179.487 176.870 0.027 0.000 1.078 149 L CA 2.095 56.931 54.840 -0.007 0.000 0.749 149 L CB -1.186 40.836 42.059 -0.062 0.000 0.901 149 L HN 0.564 nan 8.230 nan 0.000 0.433 150 H N -0.801 118.193 119.070 -0.126 0.000 2.319 150 H HA -0.220 4.337 4.556 0.001 0.000 0.297 150 H C 1.972 177.287 175.328 -0.021 0.000 1.097 150 H CA 2.093 58.108 56.048 -0.054 0.000 1.285 150 H CB 0.280 30.032 29.762 -0.015 0.000 1.368 150 H HN 0.512 nan 8.280 nan 0.000 0.495 151 Q N -0.795 118.904 119.800 -0.168 0.000 2.167 151 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 151 Q C 2.014 177.791 176.000 -0.372 0.000 0.970 151 Q CA 0.981 56.593 55.803 -0.319 0.000 0.855 151 Q CB 0.087 28.706 28.738 -0.198 0.000 0.911 151 Q HN 0.697 nan 8.270 nan 0.000 0.438 152 H N -0.929 118.089 119.070 -0.086 0.000 2.525 152 H HA 0.061 4.617 4.556 0.001 0.000 0.275 152 H C 2.288 177.562 175.328 -0.090 0.000 0.984 152 H CA 1.372 57.369 56.048 -0.084 0.000 1.264 152 H CB 0.442 30.153 29.762 -0.085 0.000 1.432 152 H HN 0.256 nan 8.280 nan 0.000 0.549 153 S N -0.724 114.980 115.700 0.008 0.000 2.501 153 S HA 0.099 4.570 4.470 0.001 0.000 0.220 153 S C 1.913 176.494 174.600 -0.031 0.000 0.997 153 S CA 0.673 58.867 58.200 -0.010 0.000 0.919 153 S CB 0.181 63.382 63.200 0.002 0.000 0.778 153 S HN 0.514 nan 8.310 nan 0.000 0.523 154 G N 1.216 109.970 108.800 -0.076 0.000 2.189 154 G HA2 -0.294 3.667 3.960 0.001 0.000 0.267 154 G HA3 -0.294 3.667 3.960 0.001 0.000 0.267 154 G C 0.283 175.176 174.900 -0.011 0.000 0.975 154 G CA 0.385 45.439 45.100 -0.076 0.000 0.644 154 G HN 1.616 nan 8.290 nan 0.000 0.537 155 V N -1.623 118.321 119.914 0.050 0.000 2.811 155 V HA 0.636 4.757 4.120 0.001 0.000 0.302 155 V C -1.104 175.105 176.094 0.191 0.000 1.063 155 V CA -1.867 60.495 62.300 0.102 0.000 1.088 155 V CB 0.615 32.488 31.823 0.082 0.000 0.982 155 V HN 0.094 nan 8.190 nan 0.000 0.485 156 P HA 0.103 nan 4.420 nan 0.000 0.267 156 P C 0.598 177.994 177.300 0.161 0.000 1.201 156 P CA -0.113 63.082 63.100 0.158 0.000 0.775 156 P CB 0.302 32.067 31.700 0.108 0.000 0.854 157 K N 2.348 122.823 120.400 0.125 0.000 2.283 157 K HA -0.131 4.190 4.320 0.001 0.000 0.202 157 K C 0.852 177.424 176.600 -0.046 0.000 1.048 157 K CA 1.327 57.574 56.287 -0.068 0.000 0.948 157 K CB -0.503 31.943 32.500 -0.089 0.000 0.742 157 K HN 0.380 nan 8.250 nan 0.000 0.458 158 N N 0.960 119.683 118.700 0.039 0.000 2.461 158 N HA -0.050 4.691 4.740 0.001 0.000 0.188 158 N C 0.414 176.029 175.510 0.175 0.000 1.134 158 N CA 0.247 53.351 53.050 0.090 0.000 0.878 158 N CB 0.312 38.862 38.487 0.106 0.000 0.972 158 N HN 0.087 nan 8.380 nan 0.000 0.456 159 K N 0.579 121.036 120.400 0.095 0.000 2.414 159 K HA 0.337 4.658 4.320 0.001 0.000 0.204 159 K C -0.190 176.197 176.600 -0.355 0.000 1.026 159 K CA -0.218 56.097 56.287 0.047 0.000 1.108 159 K CB 0.947 33.501 32.500 0.089 0.000 0.855 159 K HN 0.314 nan 8.250 nan 0.000 0.517 160 I N 0.437 120.833 120.570 -0.290 0.000 2.775 160 I HA 0.423 4.594 4.170 0.001 0.000 0.295 160 I C -1.634 174.385 176.117 -0.164 0.000 1.287 160 I CA -1.059 60.020 61.300 -0.368 0.000 1.029 160 I CB 1.679 39.596 38.000 -0.138 0.000 1.282 160 I HN 0.020 nan 8.210 nan 0.000 0.426 161 I N 3.082 123.531 120.570 -0.203 0.000 3.195 161 I HA 0.906 5.077 4.170 0.001 0.000 0.313 161 I C -0.655 175.443 176.117 -0.031 0.000 1.237 161 I CA -0.946 60.359 61.300 0.008 0.000 0.963 161 I CB 1.997 40.021 38.000 0.040 0.000 1.278 161 I HN 0.596 nan 8.210 nan 0.000 0.460 162 G N 1.921 110.742 108.800 0.035 0.000 2.448 162 G HA2 0.598 4.559 3.960 0.001 0.000 0.324 162 G HA3 0.598 4.559 3.960 0.001 0.000 0.324 162 G C -1.361 173.527 174.900 -0.020 0.000 1.203 162 G CA -0.801 44.287 45.100 -0.019 0.000 0.954 162 G HN 0.643 nan 8.290 nan 0.000 0.480 163 L N 1.986 123.172 121.223 -0.062 0.000 2.416 163 L HA 0.645 4.986 4.340 0.001 0.000 0.272 163 L C 0.899 177.653 176.870 -0.194 0.000 1.161 163 L CA 1.635 56.414 54.840 -0.103 0.000 0.845 163 L CB 1.079 43.065 42.059 -0.122 0.000 1.119 163 L HN 0.791 nan 8.230 nan 0.000 0.464 164 G N 2.443 111.127 108.800 -0.193 0.000 4.103 164 G HA2 0.073 4.034 3.960 0.001 0.000 0.123 164 G HA3 0.073 4.034 3.960 0.001 0.000 0.123 164 G C 0.816 175.663 174.900 -0.089 0.000 1.189 164 G CA 0.242 45.185 45.100 -0.262 0.000 1.111 164 G HN 0.893 nan 8.290 nan 0.000 0.399 165 G N 0.906 109.694 108.800 -0.020 0.000 2.422 165 G HA2 -0.014 3.947 3.960 0.001 0.000 0.218 165 G HA3 -0.014 3.947 3.960 0.001 0.000 0.218 165 G C 1.742 176.625 174.900 -0.028 0.000 1.146 165 G CA 1.990 47.087 45.100 -0.005 0.000 0.769 165 G HN 0.561 nan 8.290 nan 0.000 0.547 166 V N 0.579 120.471 119.914 -0.037 0.000 2.343 166 V HA -0.144 3.976 4.120 0.001 0.000 0.247 166 V C 2.648 178.716 176.094 -0.042 0.000 1.051 166 V CA 1.748 64.024 62.300 -0.040 0.000 1.036 166 V CB -0.391 31.415 31.823 -0.029 0.000 0.654 166 V HN 0.387 nan 8.190 nan 0.000 0.451 167 L N 0.145 121.338 121.223 -0.049 0.000 2.044 167 L HA -0.084 4.257 4.340 0.001 0.000 0.205 167 L C 2.140 179.012 176.870 0.003 0.000 1.075 167 L CA 2.009 56.826 54.840 -0.039 0.000 0.747 167 L CB -0.900 41.121 42.059 -0.063 0.000 0.903 167 L HN 0.269 nan 8.230 nan 0.000 0.435 168 D N -0.620 119.809 120.400 0.050 0.000 2.117 168 D HA -0.181 4.460 4.640 0.001 0.000 0.197 168 D C 2.108 178.424 176.300 0.027 0.000 0.987 168 D CA 2.067 56.118 54.000 0.086 0.000 0.829 168 D CB -0.362 40.515 40.800 0.129 0.000 0.961 168 D HN 0.578 nan 8.370 nan 0.000 0.460 169 T N -0.975 113.578 114.554 -0.003 0.000 2.995 169 T HA -0.097 4.253 4.350 0.001 0.000 0.269 169 T C 2.027 176.706 174.700 -0.035 0.000 1.091 169 T CA 1.394 63.481 62.100 -0.022 0.000 1.128 169 T CB -0.264 68.569 68.868 -0.059 0.000 0.891 169 T HN 0.103 nan 8.240 nan 0.000 0.492 170 S N 1.655 117.326 115.700 -0.048 0.000 2.402 170 S HA -0.037 4.434 4.470 0.001 0.000 0.229 170 S C 2.167 176.701 174.600 -0.110 0.000 1.021 170 S CA 0.282 58.445 58.200 -0.062 0.000 0.974 170 S CB -0.406 62.749 63.200 -0.075 0.000 0.800 170 S HN 0.559 nan 8.310 nan 0.000 0.484 171 R N 0.443 120.851 120.500 -0.153 0.000 2.062 171 R HA 0.126 4.467 4.340 0.001 0.000 0.231 171 R C 2.401 178.448 176.300 -0.422 0.000 1.136 171 R CA 1.315 57.188 56.100 -0.379 0.000 0.948 171 R CB -0.730 29.461 30.300 -0.182 0.000 0.845 171 R HN 0.368 nan 8.270 nan 0.000 0.430 172 L N 1.654 122.833 121.223 -0.072 0.000 2.017 172 L HA -0.158 4.183 4.340 0.001 0.000 0.208 172 L C 1.691 178.593 176.870 0.054 0.000 1.073 172 L CA 1.881 56.778 54.840 0.096 0.000 0.745 172 L CB -0.322 41.819 42.059 0.136 0.000 0.894 172 L HN -0.023 nan 8.230 nan 0.000 0.432 173 K N -1.753 118.651 120.400 0.008 0.000 2.032 173 K HA -0.247 4.074 4.320 0.001 0.000 0.209 173 K C 2.147 178.742 176.600 -0.010 0.000 1.048 173 K CA 2.008 58.299 56.287 0.006 0.000 0.927 173 K CB -0.550 31.953 32.500 0.004 0.000 0.712 173 K HN 0.338 nan 8.250 nan 0.000 0.441 174 Y N 0.487 120.687 120.300 -0.166 0.000 2.145 174 Y HA -0.281 4.269 4.550 0.001 0.000 0.286 174 Y C 1.801 177.664 175.900 -0.061 0.000 1.145 174 Y CA 1.520 59.521 58.100 -0.164 0.000 1.148 174 Y CB -0.441 37.851 38.460 -0.280 0.000 0.981 174 Y HN 0.115 nan 8.280 nan 0.000 0.507 175 Y N -0.764 119.544 120.300 0.014 0.000 2.224 175 Y HA -0.258 4.292 4.550 0.001 0.000 0.289 175 Y C 2.495 178.318 175.900 -0.128 0.000 1.146 175 Y CA 1.054 59.116 58.100 -0.063 0.000 1.182 175 Y CB -0.322 38.163 38.460 0.043 0.000 0.983 175 Y HN 0.091 nan 8.280 nan 0.000 0.524 176 I N -0.202 120.404 120.570 0.060 0.000 2.315 176 I HA -0.298 3.873 4.170 0.001 0.000 0.248 176 I C 2.617 178.667 176.117 -0.111 0.000 1.117 176 I CA 1.506 62.791 61.300 -0.025 0.000 1.404 176 I CB -0.456 37.533 38.000 -0.019 0.000 1.071 176 I HN 0.244 nan 8.210 nan 0.000 0.419 177 S N 0.315 115.918 115.700 -0.162 0.000 2.399 177 S HA -0.211 4.260 4.470 0.001 0.000 0.231 177 S C 1.959 176.425 174.600 -0.224 0.000 1.022 177 S CA 0.856 58.940 58.200 -0.193 0.000 0.983 177 S CB -0.255 62.827 63.200 -0.197 0.000 0.803 177 S HN 0.381 nan 8.310 nan 0.000 0.480 178 Q N 1.397 121.012 119.800 -0.308 0.000 2.123 178 Q HA 0.087 4.427 4.340 0.001 0.000 0.199 178 Q C 2.139 178.068 176.000 -0.118 0.000 0.966 178 Q CA 1.607 57.264 55.803 -0.243 0.000 0.845 178 Q CB -0.501 28.064 28.738 -0.288 0.000 0.907 178 Q HN 0.707 nan 8.270 nan 0.000 0.439 179 K N 0.750 121.094 120.400 -0.093 0.000 2.097 179 K HA -0.020 4.301 4.320 0.001 0.000 0.205 179 K C 1.679 178.253 176.600 -0.042 0.000 1.050 179 K CA 0.990 57.245 56.287 -0.054 0.000 0.938 179 K CB -0.138 32.336 32.500 -0.044 0.000 0.718 179 K HN 0.152 nan 8.250 nan 0.000 0.442 180 L N 0.484 121.669 121.223 -0.063 0.000 2.592 180 L HA 0.138 4.479 4.340 0.001 0.000 0.227 180 L C -0.293 176.566 176.870 -0.019 0.000 1.127 180 L CA -0.133 54.685 54.840 -0.035 0.000 0.884 180 L CB -0.278 41.710 42.059 -0.119 0.000 1.065 180 L HN 0.271 nan 8.230 nan 0.000 0.457 181 N N 0.774 119.447 118.700 -0.045 0.000 2.727 181 N HA -0.130 4.610 4.740 0.001 0.000 0.251 181 N C -0.468 175.030 175.510 -0.019 0.000 1.040 181 N CA 0.998 54.030 53.050 -0.029 0.000 0.712 181 N CB -1.483 37.002 38.487 -0.003 0.000 0.912 181 N HN 0.303 nan 8.380 nan 0.000 0.545 182 V N -4.102 115.785 119.914 -0.045 0.000 3.126 182 V HA 0.573 4.694 4.120 0.001 0.000 0.314 182 V C 1.050 177.125 176.094 -0.032 0.000 1.138 182 V CA -1.277 61.007 62.300 -0.028 0.000 1.034 182 V CB 2.106 33.904 31.823 -0.041 0.000 1.075 182 V HN 0.288 nan 8.190 nan 0.000 0.442 183 C N 3.532 122.827 119.300 -0.009 0.000 2.590 183 C HA 0.289 4.749 4.460 0.001 0.000 0.411 183 C C -0.407 174.583 174.990 0.000 0.000 1.420 183 C CA -0.086 58.935 59.018 0.005 0.000 1.643 183 C CB 0.231 27.980 27.740 0.015 0.000 2.528 183 C HN 0.904 nan 8.230 nan 0.000 0.606 184 P HA -0.166 nan 4.420 nan 0.000 0.216 184 P C 1.651 178.969 177.300 0.030 0.000 1.157 184 P CA 1.484 64.612 63.100 0.046 0.000 0.880 184 P CB -0.022 31.796 31.700 0.195 0.000 0.791 185 R N -0.192 120.326 120.500 0.031 0.000 2.237 185 R HA -0.098 4.243 4.340 0.001 0.000 0.219 185 R C 1.202 177.507 176.300 0.008 0.000 1.080 185 R CA 1.344 57.454 56.100 0.018 0.000 0.995 185 R CB -1.184 29.127 30.300 0.018 0.000 0.875 185 R HN 0.091 nan 8.270 nan 0.000 0.462 186 D N -0.714 119.687 120.400 0.001 0.000 2.363 186 D HA 0.004 4.645 4.640 0.001 0.000 0.220 186 D C -0.338 175.947 176.300 -0.024 0.000 0.994 186 D CA 0.416 54.413 54.000 -0.004 0.000 0.890 186 D CB 0.302 41.100 40.800 -0.004 0.000 0.906 186 D HN -0.012 nan 8.370 nan 0.000 0.530 187 V N 1.159 121.055 119.914 -0.031 0.000 2.439 187 V HA 0.238 4.358 4.120 0.001 0.000 0.282 187 V C 0.157 176.249 176.094 -0.004 0.000 1.039 187 V CA -0.753 61.525 62.300 -0.038 0.000 0.913 187 V CB 1.534 33.327 31.823 -0.051 0.000 0.983 187 V HN -0.063 nan 8.190 nan 0.000 0.460 188 N N 2.132 120.845 118.700 0.021 0.000 2.272 188 N HA 0.841 5.581 4.740 0.001 0.000 0.305 188 N C -0.837 174.720 175.510 0.079 0.000 1.103 188 N CA -0.264 52.808 53.050 0.036 0.000 0.791 188 N CB 1.947 40.477 38.487 0.071 0.000 1.356 188 N HN 0.912 nan 8.380 nan 0.000 0.486 189 A N 1.698 124.534 122.820 0.026 0.000 2.601 189 A HA 0.438 4.759 4.320 0.001 0.000 0.291 189 A C -1.980 175.559 177.584 -0.075 0.000 1.075 189 A CA -0.581 51.520 52.037 0.107 0.000 0.671 189 A CB 1.283 20.335 19.000 0.086 0.000 1.277 189 A HN 0.745 nan 8.150 nan 0.000 0.417 190 H N 0.091 119.194 119.070 0.055 0.000 2.589 190 H HA 0.599 5.155 4.556 0.001 0.000 0.351 190 H C -1.405 173.906 175.328 -0.029 0.000 1.074 190 H CA -0.266 55.780 56.048 -0.003 0.000 1.203 190 H CB 1.783 31.498 29.762 -0.077 0.000 1.558 190 H HN 0.498 nan 8.280 nan 0.000 0.522 191 I N 3.885 124.477 120.570 0.038 0.000 2.478 191 I HA 0.254 4.425 4.170 0.001 0.000 0.287 191 I C 0.071 176.192 176.117 0.007 0.000 1.042 191 I CA -0.849 60.452 61.300 0.002 0.000 1.067 191 I CB 1.880 39.873 38.000 -0.012 0.000 1.233 191 I HN 0.296 nan 8.210 nan 0.000 0.431 192 V N 2.133 122.037 119.914 -0.016 0.000 3.119 192 V HA 1.000 5.121 4.120 0.001 0.000 0.311 192 V C 0.625 176.590 176.094 -0.215 0.000 1.259 192 V CA 0.296 62.576 62.300 -0.032 0.000 1.067 192 V CB 0.984 32.848 31.823 0.068 0.000 1.123 192 V HN 0.956 nan 8.190 nan 0.000 0.463 193 G N -0.022 108.504 108.800 -0.457 0.000 5.045 193 G HA2 0.193 4.153 3.960 0.001 0.000 0.229 193 G HA3 0.193 4.153 3.960 0.001 0.000 0.229 193 G C 0.410 174.997 174.900 -0.521 0.000 1.440 193 G CA 0.622 45.092 45.100 -1.050 0.000 0.936 193 G HN 2.614 nan 8.290 nan 0.000 0.690 194 A N -1.148 121.492 122.820 -0.299 0.000 2.606 194 A HA 0.664 4.985 4.320 0.001 0.000 0.293 194 A C -0.933 176.626 177.584 -0.043 0.000 1.082 194 A CA 0.549 52.495 52.037 -0.150 0.000 0.685 194 A CB 1.203 20.102 19.000 -0.170 0.000 1.284 194 A HN 1.771 nan 8.150 nan 0.000 0.408 195 H N 0.210 119.234 119.070 -0.077 0.000 2.872 195 H HA 0.577 5.135 4.556 0.003 0.000 0.273 195 H C 0.420 175.728 175.328 -0.034 0.000 1.205 195 H CA 1.136 57.161 56.048 -0.038 0.000 1.342 195 H CB 0.156 29.912 29.762 -0.011 0.000 1.469 195 H HN 1.333 nan 8.280 nan 0.000 0.487 196 G N 3.130 111.736 108.800 -0.323 0.000 2.325 196 G HA2 -0.114 3.847 3.960 0.001 0.000 0.295 196 G HA3 -0.114 3.847 3.960 0.001 0.000 0.295 196 G C -0.127 174.666 174.900 -0.178 0.000 1.274 196 G CA -0.765 44.170 45.100 -0.275 0.000 0.857 196 G HN 0.421 nan 8.290 nan 0.000 0.499 197 N N -0.160 118.459 118.700 -0.134 0.000 2.520 197 N HA -0.028 4.713 4.740 0.001 0.000 0.185 197 N C 1.415 176.881 175.510 -0.073 0.000 1.068 197 N CA 0.694 53.695 53.050 -0.081 0.000 0.911 197 N CB 0.149 38.597 38.487 -0.065 0.000 0.961 197 N HN 0.412 nan 8.380 nan 0.000 0.446 198 K N 0.851 121.194 120.400 -0.095 0.000 2.387 198 K HA 0.151 4.472 4.320 0.001 0.000 0.198 198 K C 0.592 177.124 176.600 -0.113 0.000 1.022 198 K CA -0.211 56.019 56.287 -0.094 0.000 1.128 198 K CB 0.045 32.482 32.500 -0.105 0.000 0.853 198 K HN 0.343 nan 8.250 nan 0.000 0.523 199 M N -0.021 119.514 119.600 -0.109 0.000 2.245 199 M HA 0.021 4.502 4.480 0.001 0.000 0.335 199 M C -0.111 176.127 176.300 -0.103 0.000 1.155 199 M CA 0.421 55.657 55.300 -0.107 0.000 1.055 199 M CB 0.164 32.723 32.600 -0.067 0.000 1.670 199 M HN -0.353 nan 8.290 nan 0.000 0.447 200 V N 5.093 124.939 119.914 -0.113 0.000 2.318 200 V HA 0.282 4.402 4.120 0.001 0.000 0.271 200 V C -0.160 175.873 176.094 -0.102 0.000 1.030 200 V CA -0.600 61.645 62.300 -0.093 0.000 0.844 200 V CB 0.703 32.490 31.823 -0.060 0.000 1.015 200 V HN 0.676 nan 8.190 nan 0.000 0.460 201 L N 6.538 127.651 121.223 -0.183 0.000 2.278 201 L HA 0.379 4.720 4.340 0.001 0.000 0.287 201 L C 0.048 176.750 176.870 -0.279 0.000 1.072 201 L CA 0.402 55.047 54.840 -0.325 0.000 0.819 201 L CB 0.890 42.529 42.059 -0.699 0.000 1.176 201 L HN 0.482 nan 8.230 nan 0.000 0.435 202 L N 4.858 126.026 121.223 -0.091 0.000 2.353 202 L HA 0.268 4.609 4.340 0.001 0.000 0.269 202 L C 1.541 178.509 176.870 0.164 0.000 1.085 202 L CA -0.342 54.552 54.840 0.089 0.000 0.938 202 L CB 0.436 42.629 42.059 0.223 0.000 1.312 202 L HN 0.686 nan 8.230 nan 0.000 0.429 203 K N 2.415 122.895 120.400 0.134 0.000 2.113 203 K HA -0.226 4.094 4.320 0.001 0.000 0.208 203 K C 2.027 178.755 176.600 0.214 0.000 1.047 203 K CA 1.607 58.077 56.287 0.305 0.000 0.928 203 K CB 0.098 32.846 32.500 0.412 0.000 0.716 203 K HN 0.470 nan 8.250 nan 0.000 0.446 204 R N -0.633 119.959 120.500 0.153 0.000 2.152 204 R HA -0.141 4.200 4.340 0.001 0.000 0.232 204 R C 0.629 176.863 176.300 -0.110 0.000 1.117 204 R CA 1.391 57.492 56.100 0.002 0.000 0.981 204 R CB -0.042 30.209 30.300 -0.082 0.000 0.870 204 R HN 0.286 nan 8.270 nan 0.000 0.451 205 Y N -0.021 120.324 120.300 0.074 0.000 2.683 205 Y HA 0.310 4.860 4.550 0.001 0.000 0.297 205 Y C -0.232 175.760 175.900 0.153 0.000 1.147 205 Y CA -0.409 57.733 58.100 0.071 0.000 1.274 205 Y CB 0.410 38.867 38.460 -0.005 0.000 1.143 205 Y HN -0.067 nan 8.280 nan 0.000 0.527 206 I N 1.164 121.873 120.570 0.232 0.000 2.353 206 I HA 0.302 4.472 4.170 0.001 0.000 0.293 206 I C 0.221 176.415 176.117 0.128 0.000 0.992 206 I CA -0.406 61.011 61.300 0.195 0.000 1.268 206 I CB 1.335 39.450 38.000 0.192 0.000 1.387 206 I HN 0.090 nan 8.210 nan 0.000 0.478 207 T N 1.887 116.502 114.554 0.102 0.000 2.901 207 T HA 0.609 4.959 4.350 0.001 0.000 0.293 207 T C 0.049 174.740 174.700 -0.016 0.000 1.084 207 T CA -0.624 61.514 62.100 0.064 0.000 1.008 207 T CB 2.459 71.382 68.868 0.091 0.000 1.170 207 T HN 0.226 nan 8.240 nan 0.000 0.509 208 V N -0.062 119.815 119.914 -0.063 0.000 3.368 208 V HA 0.242 4.363 4.120 0.001 0.000 0.255 208 V C -1.677 174.404 176.094 -0.021 0.000 1.466 208 V CA -0.398 61.791 62.300 -0.185 0.000 1.095 208 V CB -0.372 31.023 31.823 -0.714 0.000 0.899 208 V HN 0.660 nan 8.190 nan 0.000 0.440 209 P HA -0.055 nan 4.420 nan 0.000 0.304 209 P C 0.844 178.274 177.300 0.215 0.000 1.332 209 P CA 0.524 63.703 63.100 0.132 0.000 0.807 209 P CB 0.073 31.822 31.700 0.083 0.000 1.545 210 Q N -0.966 118.928 119.800 0.157 0.000 1.893 210 Q HA -0.370 3.971 4.340 0.001 0.000 0.151 210 Q C 1.406 177.477 176.000 0.119 0.000 0.944 210 Q CA 2.698 58.571 55.803 0.117 0.000 1.543 210 Q CB -1.793 26.987 28.738 0.070 0.000 1.713 210 Q HN 0.612 nan 8.270 nan 0.000 0.781 211 E N -1.483 118.804 120.200 0.145 0.000 2.150 211 E HA -0.114 4.236 4.350 0.001 0.000 0.193 211 E C 1.509 178.079 176.600 -0.051 0.000 0.985 211 E CA 1.192 57.598 56.400 0.011 0.000 0.814 211 E CB -0.240 29.412 29.700 -0.081 0.000 0.752 211 E HN 0.502 nan 8.360 nan 0.000 0.466 212 F N 0.935 120.889 119.950 0.006 0.000 2.259 212 F HA -0.045 4.483 4.527 0.001 0.000 0.298 212 F C 2.164 177.963 175.800 -0.002 0.000 1.088 212 F CA 0.676 58.677 58.000 0.003 0.000 1.358 212 F CB -0.261 38.742 39.000 0.005 0.000 1.040 212 F HN -0.047 nan 8.300 nan 0.000 0.505 213 I N -0.017 120.665 120.570 0.187 0.000 2.202 213 I HA -0.294 3.877 4.170 0.001 0.000 0.242 213 I C 1.960 178.106 176.117 0.047 0.000 1.091 213 I CA 1.058 62.413 61.300 0.092 0.000 1.368 213 I CB -0.566 37.476 38.000 0.070 0.000 1.058 213 I HN 0.088 nan 8.210 nan 0.000 0.410 214 N N 1.191 119.910 118.700 0.032 0.000 2.205 214 N HA -0.170 4.571 4.740 0.001 0.000 0.186 214 N C 1.275 176.776 175.510 -0.016 0.000 1.015 214 N CA 1.160 54.210 53.050 0.001 0.000 0.862 214 N CB -0.577 37.904 38.487 -0.011 0.000 0.986 214 N HN 0.359 nan 8.380 nan 0.000 0.429 215 N N 1.178 119.859 118.700 -0.031 0.000 2.383 215 N HA 0.036 4.777 4.740 0.001 0.000 0.192 215 N C -0.268 175.235 175.510 -0.012 0.000 1.141 215 N CA 0.149 53.170 53.050 -0.047 0.000 0.851 215 N CB 0.305 38.724 38.487 -0.114 0.000 0.976 215 N HN 0.283 nan 8.380 nan 0.000 0.465 219 I N 0.770 121.386 120.570 0.075 0.000 2.743 219 I HA 0.389 4.560 4.170 0.001 0.000 0.292 219 I C -0.710 175.416 176.117 0.016 0.000 1.343 219 I CA -0.164 61.155 61.300 0.031 0.000 1.038 219 I CB 2.172 40.184 38.000 0.019 0.000 1.311 219 I HN 0.096 nan 8.210 nan 0.000 0.426 220 S N 4.061 119.753 115.700 -0.013 0.000 2.690 220 S HA 0.394 4.864 4.470 0.001 0.000 0.291 220 S C 0.512 175.083 174.600 -0.048 0.000 1.138 220 S CA -0.652 57.537 58.200 -0.019 0.000 1.013 220 S CB 1.751 64.939 63.200 -0.021 0.000 1.053 220 S HN 0.672 nan 8.310 nan 0.000 0.539 221 D N 1.353 121.729 120.400 -0.040 0.000 2.123 221 D HA -0.124 4.517 4.640 0.001 0.000 0.196 221 D C 2.176 178.420 176.300 -0.093 0.000 0.992 221 D CA 1.807 55.769 54.000 -0.064 0.000 0.833 221 D CB -0.628 40.156 40.800 -0.026 0.000 0.954 221 D HN 0.722 nan 8.370 nan 0.000 0.455 222 A N 1.205 123.987 122.820 -0.063 0.000 1.902 222 A HA -0.158 4.162 4.320 0.001 0.000 0.217 222 A C 1.387 178.915 177.584 -0.093 0.000 1.181 222 A CA 0.983 52.982 52.037 -0.064 0.000 0.623 222 A CB -0.335 18.642 19.000 -0.038 0.000 0.818 222 A HN 0.205 nan 8.150 nan 0.000 0.443 226 E N 0.616 120.563 120.200 -0.422 0.000 2.150 226 E HA -0.111 4.240 4.350 0.001 0.000 0.193 226 E C 1.781 178.323 176.600 -0.097 0.000 0.985 226 E CA 1.351 57.606 56.400 -0.241 0.000 0.814 226 E CB 0.124 29.781 29.700 -0.071 0.000 0.752 226 E HN 0.606 nan 8.360 nan 0.000 0.466 227 A N 0.897 123.652 122.820 -0.109 0.000 1.929 227 A HA -0.085 4.235 4.320 0.001 0.000 0.216 227 A C 2.113 179.672 177.584 -0.043 0.000 1.176 227 A CA 0.828 52.832 52.037 -0.056 0.000 0.628 227 A CB -0.418 18.540 19.000 -0.069 0.000 0.816 227 A HN 0.312 nan 8.150 nan 0.000 0.444 228 I N -1.225 119.299 120.570 -0.077 0.000 2.252 228 I HA -0.207 3.964 4.170 0.001 0.000 0.245 228 I C 2.145 178.403 176.117 0.234 0.000 1.102 228 I CA 0.987 62.299 61.300 0.019 0.000 1.385 228 I CB -0.307 37.703 38.000 0.016 0.000 1.064 228 I HN 0.248 nan 8.210 nan 0.000 0.414 229 F N 1.100 121.092 119.950 0.070 0.000 2.102 229 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 229 F C 2.365 178.206 175.800 0.069 0.000 1.105 229 F CA 1.635 59.683 58.000 0.080 0.000 1.239 229 F CB -1.360 37.678 39.000 0.063 0.000 0.991 229 F HN 0.188 nan 8.300 nan 0.000 0.474 230 D N -0.215 120.335 120.400 0.249 0.000 2.104 230 D HA -0.201 4.440 4.640 0.001 0.000 0.194 230 D C 2.455 178.823 176.300 0.114 0.000 0.994 230 D CA 1.308 55.393 54.000 0.142 0.000 0.830 230 D CB -0.090 40.761 40.800 0.084 0.000 0.959 230 D HN 0.053 nan 8.370 nan 0.000 0.452 231 R N -0.683 119.865 120.500 0.079 0.000 2.105 231 R HA -0.124 4.217 4.340 0.001 0.000 0.239 231 R C 1.965 178.373 176.300 0.181 0.000 1.135 231 R CA 1.747 57.868 56.100 0.034 0.000 0.967 231 R CB -0.326 29.859 30.300 -0.193 0.000 0.861 231 R HN 0.200 nan 8.270 nan 0.000 0.442 232 T N 0.174 114.902 114.554 0.289 0.000 2.708 232 T HA -0.101 4.250 4.350 0.001 0.000 0.266 232 T C 1.801 176.619 174.700 0.198 0.000 1.037 232 T CA 1.491 63.793 62.100 0.337 0.000 1.146 232 T CB -0.136 68.919 68.868 0.311 0.000 0.865 232 T HN 0.037 nan 8.240 nan 0.000 0.435 233 V N 2.019 122.021 119.914 0.147 0.000 2.407 233 V HA -0.158 3.963 4.120 0.001 0.000 0.248 233 V C 1.655 177.807 176.094 0.096 0.000 1.055 233 V CA 1.689 64.042 62.300 0.089 0.000 1.049 233 V CB -0.686 31.175 31.823 0.062 0.000 0.662 233 V HN 0.525 nan 8.190 nan 0.000 0.455 234 N N -1.019 117.747 118.700 0.109 0.000 2.314 234 N HA -0.007 4.733 4.740 0.001 0.000 0.200 234 N C 1.442 177.018 175.510 0.110 0.000 1.135 234 N CA 0.321 53.436 53.050 0.108 0.000 0.835 234 N CB 0.233 38.770 38.487 0.083 0.000 0.989 234 N HN 0.310 nan 8.380 nan 0.000 0.478 235 T N 0.271 114.907 114.554 0.136 0.000 2.720 235 T HA -0.182 4.169 4.350 0.001 0.000 0.268 235 T C 2.113 176.847 174.700 0.056 0.000 1.037 235 T CA 1.430 63.610 62.100 0.133 0.000 1.144 235 T CB -0.209 68.776 68.868 0.195 0.000 0.864 235 T HN 0.388 nan 8.240 nan 0.000 0.444 236 A N 1.127 123.979 122.820 0.054 0.000 1.908 236 A HA -0.045 4.275 4.320 0.001 0.000 0.218 236 A C 2.235 179.683 177.584 -0.226 0.000 1.181 236 A CA 1.432 53.413 52.037 -0.092 0.000 0.627 236 A CB -0.830 18.162 19.000 -0.014 0.000 0.818 236 A HN 0.423 nan 8.150 nan 0.000 0.445 237 L N 0.113 121.320 121.223 -0.027 0.000 2.017 237 L HA -0.151 4.189 4.340 0.001 0.000 0.208 237 L C 2.310 179.162 176.870 -0.030 0.000 1.073 237 L CA 2.721 57.568 54.840 0.012 0.000 0.745 237 L CB -0.704 41.471 42.059 0.192 0.000 0.894 237 L HN 0.621 nan 8.230 nan 0.000 0.432 238 E N -0.350 119.851 120.200 0.002 0.000 2.058 238 E HA -0.268 4.083 4.350 0.001 0.000 0.194 238 E C 2.226 178.807 176.600 -0.033 0.000 0.997 238 E CA 2.053 58.453 56.400 -0.001 0.000 0.801 238 E CB -0.269 29.442 29.700 0.019 0.000 0.746 238 E HN 0.644 nan 8.360 nan 0.000 0.450 239 I N 0.279 120.811 120.570 -0.063 0.000 2.252 239 I HA -0.240 3.931 4.170 0.001 0.000 0.245 239 I C 2.383 178.426 176.117 -0.123 0.000 1.102 239 I CA 0.586 61.834 61.300 -0.086 0.000 1.385 239 I CB -0.094 37.843 38.000 -0.105 0.000 1.064 239 I HN 0.071 nan 8.210 nan 0.000 0.414 240 V N 1.109 120.898 119.914 -0.208 0.000 2.392 240 V HA -0.274 3.846 4.120 0.001 0.000 0.249 240 V C 1.898 177.927 176.094 -0.108 0.000 1.059 240 V CA 1.836 63.995 62.300 -0.235 0.000 1.051 240 V CB -0.734 30.834 31.823 -0.425 0.000 0.658 240 V HN 0.492 nan 8.190 nan 0.000 0.455 241 N N -0.172 118.491 118.700 -0.062 0.000 2.467 241 N HA 0.077 4.817 4.740 0.001 0.000 0.184 241 N C 1.294 176.816 175.510 0.020 0.000 1.106 241 N CA 0.547 53.595 53.050 -0.003 0.000 0.892 241 N CB 0.221 38.716 38.487 0.014 0.000 0.969 241 N HN 0.420 nan 8.380 nan 0.000 0.454 242 L N -0.043 121.187 121.223 0.011 0.000 2.627 242 L HA 0.068 4.409 4.340 0.001 0.000 0.232 242 L C 0.168 177.099 176.870 0.102 0.000 1.150 242 L CA 0.109 54.972 54.840 0.038 0.000 0.917 242 L CB -0.588 41.480 42.059 0.015 0.000 1.104 242 L HN 0.238 nan 8.230 nan 0.000 0.445 243 H N -0.928 118.125 119.070 -0.028 0.000 2.969 243 H HA -0.167 4.390 4.556 0.001 0.000 0.269 243 H C -0.186 175.132 175.328 -0.017 0.000 1.230 243 H CA 0.287 56.324 56.048 -0.019 0.000 1.123 243 H CB -0.967 28.790 29.762 -0.009 0.000 1.289 243 H HN 0.477 nan 8.280 nan 0.000 0.364 244 A N -0.333 122.430 122.820 -0.096 0.000 2.443 244 A HA 0.990 5.311 4.320 0.001 0.000 0.278 244 A C -0.629 176.888 177.584 -0.112 0.000 1.252 244 A CA -0.226 51.749 52.037 -0.104 0.000 0.816 244 A CB 1.402 20.362 19.000 -0.066 0.000 1.369 244 A HN 1.104 nan 8.150 nan 0.000 0.446 245 A N 0.434 123.229 122.820 -0.042 0.000 2.398 245 A HA 0.777 5.098 4.320 0.001 0.000 0.301 245 A C -3.091 174.498 177.584 0.008 0.000 1.041 245 A CA -1.581 50.452 52.037 -0.006 0.000 0.711 245 A CB 1.092 20.163 19.000 0.118 0.000 1.240 245 A HN 0.445 nan 8.150 nan 0.000 0.420 246 P HA 0.341 nan 4.420 nan 0.000 0.280 246 P C -0.618 176.706 177.300 0.040 0.000 1.300 246 P CA 0.331 63.378 63.100 -0.089 0.000 0.785 246 P CB -0.161 31.490 31.700 -0.081 0.000 0.874 247 Y N 0.503 120.766 120.300 -0.060 0.000 2.472 247 Y HA 0.175 4.725 4.550 0.001 0.000 0.283 247 Y C 1.241 177.113 175.900 -0.046 0.000 1.038 247 Y CA -0.260 57.811 58.100 -0.048 0.000 1.126 247 Y CB -0.645 37.785 38.460 -0.050 0.000 1.374 247 Y HN -0.069 nan 8.280 nan 0.000 0.576 248 V N 1.723 121.388 119.914 -0.415 0.000 2.307 248 V HA -0.194 3.927 4.120 0.001 0.000 0.245 248 V C 2.737 178.757 176.094 -0.122 0.000 1.045 248 V CA 2.444 64.609 62.300 -0.224 0.000 1.024 248 V CB -1.027 30.612 31.823 -0.307 0.000 0.651 248 V HN 0.586 nan 8.190 nan 0.000 0.449 249 A N 0.129 122.864 122.820 -0.141 0.000 1.929 249 A HA -0.002 4.318 4.320 0.001 0.000 0.216 249 A C 0.475 178.024 177.584 -0.058 0.000 1.176 249 A CA 1.354 53.330 52.037 -0.103 0.000 0.628 249 A CB -1.675 17.251 19.000 -0.122 0.000 0.816 249 A HN 0.511 nan 8.150 nan 0.000 0.444 250 P HA -0.204 nan 4.420 nan 0.000 0.215 250 P C 1.823 179.121 177.300 -0.005 0.000 1.157 250 P CA 2.205 65.296 63.100 -0.015 0.000 0.874 250 P CB -0.097 31.615 31.700 0.020 0.000 0.790 251 A N -0.203 122.627 122.820 0.017 0.000 1.883 251 A HA -0.158 4.162 4.320 0.001 0.000 0.217 251 A C 2.331 179.919 177.584 0.006 0.000 1.186 251 A CA 2.301 54.352 52.037 0.023 0.000 0.624 251 A CB -1.650 17.380 19.000 0.051 0.000 0.822 251 A HN 0.201 nan 8.150 nan 0.000 0.444 252 A N -0.323 122.490 122.820 -0.011 0.000 1.933 252 A HA 0.194 4.515 4.320 0.001 0.000 0.218 252 A C 2.479 180.055 177.584 -0.014 0.000 1.175 252 A CA 1.993 54.020 52.037 -0.016 0.000 0.628 252 A CB -0.920 18.058 19.000 -0.037 0.000 0.814 252 A HN 1.032 nan 8.150 nan 0.000 0.444 253 A N -0.014 122.792 122.820 -0.022 0.000 1.898 253 A HA -0.054 4.267 4.320 0.001 0.000 0.216 253 A C 2.088 179.670 177.584 -0.003 0.000 1.181 253 A CA 1.492 53.517 52.037 -0.020 0.000 0.620 253 A CB -0.591 18.387 19.000 -0.038 0.000 0.819 253 A HN 0.478 nan 8.150 nan 0.000 0.442 254 I N 0.019 120.589 120.570 0.000 0.000 2.179 254 I HA -0.230 3.941 4.170 0.001 0.000 0.242 254 I C 2.073 178.212 176.117 0.038 0.000 1.088 254 I CA 0.848 62.159 61.300 0.018 0.000 1.357 254 I CB -0.264 37.745 38.000 0.014 0.000 1.051 254 I HN 0.219 nan 8.210 nan 0.000 0.409 255 I N 0.677 121.265 120.570 0.029 0.000 2.286 255 I HA -0.281 3.890 4.170 0.001 0.000 0.248 255 I C 2.538 178.677 176.117 0.037 0.000 1.115 255 I CA 1.536 62.858 61.300 0.036 0.000 1.392 255 I CB -1.334 36.681 38.000 0.026 0.000 1.065 255 I HN 0.409 nan 8.210 nan 0.000 0.418 256 E N 0.721 120.935 120.200 0.025 0.000 2.110 256 E HA -0.232 4.119 4.350 0.001 0.000 0.193 256 E C 2.320 178.944 176.600 0.040 0.000 0.988 256 E CA 1.243 57.657 56.400 0.024 0.000 0.804 256 E CB 0.007 29.713 29.700 0.010 0.000 0.745 256 E HN 0.396 nan 8.360 nan 0.000 0.458 257 M N 0.443 120.075 119.600 0.054 0.000 2.067 257 M HA -0.131 4.350 4.480 0.001 0.000 0.260 257 M C 2.496 178.867 176.300 0.118 0.000 1.069 257 M CA 1.757 57.111 55.300 0.090 0.000 1.117 257 M CB -0.241 32.426 32.600 0.112 0.000 1.334 257 M HN 0.208 nan 8.290 nan 0.000 0.407 258 A N -0.048 122.847 122.820 0.125 0.000 1.908 258 A HA -0.238 4.083 4.320 0.001 0.000 0.218 258 A C 2.053 179.711 177.584 0.123 0.000 1.181 258 A CA 2.078 54.208 52.037 0.154 0.000 0.627 258 A CB -0.902 18.178 19.000 0.134 0.000 0.818 258 A HN 0.595 nan 8.150 nan 0.000 0.445 259 E N -0.434 119.810 120.200 0.073 0.000 2.085 259 E HA -0.194 4.157 4.350 0.001 0.000 0.194 259 E C 2.209 178.817 176.600 0.014 0.000 0.994 259 E CA 1.342 57.765 56.400 0.039 0.000 0.801 259 E CB -0.193 29.522 29.700 0.025 0.000 0.743 259 E HN 0.554 nan 8.360 nan 0.000 0.453 260 S N -0.806 114.907 115.700 0.020 0.000 2.368 260 S HA -0.216 4.255 4.470 0.001 0.000 0.225 260 S C 1.805 176.378 174.600 -0.045 0.000 1.030 260 S CA 1.363 59.559 58.200 -0.006 0.000 0.999 260 S CB -0.507 62.701 63.200 0.014 0.000 0.844 260 S HN 0.534 nan 8.310 nan 0.000 0.459 261 Y N 1.770 121.961 120.300 -0.181 0.000 2.070 261 Y HA -0.080 4.471 4.550 0.001 0.000 0.280 261 Y C 1.996 177.771 175.900 -0.208 0.000 1.148 261 Y CA 1.907 59.811 58.100 -0.326 0.000 1.125 261 Y CB -0.659 37.399 38.460 -0.669 0.000 0.975 261 Y HN 0.239 nan 8.280 nan 0.000 0.492 262 L N 0.080 121.188 121.223 -0.191 0.000 2.083 262 L HA -0.211 4.130 4.340 0.001 0.000 0.209 262 L C 1.849 178.594 176.870 -0.208 0.000 1.083 262 L CA 1.785 56.497 54.840 -0.213 0.000 0.752 262 L CB -0.361 41.695 42.059 -0.006 0.000 0.899 262 L HN 0.194 nan 8.230 nan 0.000 0.433 263 K N -0.825 119.491 120.400 -0.140 0.000 2.410 263 K HA 0.019 4.340 4.320 0.001 0.000 0.200 263 K C -0.105 176.423 176.600 -0.121 0.000 1.023 263 K CA -0.016 56.205 56.287 -0.109 0.000 1.149 263 K CB 0.245 32.709 32.500 -0.060 0.000 0.859 263 K HN 0.002 nan 8.250 nan 0.000 0.514 264 D N 1.182 121.477 120.400 -0.175 0.000 2.689 264 D HA -0.186 4.454 4.640 0.001 0.000 0.237 264 D C 0.312 176.561 176.300 -0.086 0.000 1.148 264 D CA 0.364 54.274 54.000 -0.150 0.000 0.656 264 D CB -1.128 39.589 40.800 -0.138 0.000 1.050 264 D HN 0.258 nan 8.370 nan 0.000 0.426 265 L N 0.330 121.513 121.223 -0.067 0.000 2.291 265 L HA -0.011 4.330 4.340 0.001 0.000 0.214 265 L C 1.573 178.428 176.870 -0.025 0.000 1.120 265 L CA 1.013 55.831 54.840 -0.038 0.000 0.799 265 L CB -0.331 41.714 42.059 -0.025 0.000 0.925 265 L HN 0.239 nan 8.230 nan 0.000 0.446 266 K N 0.094 120.478 120.400 -0.026 0.000 3.117 266 K HA -0.182 4.139 4.320 0.001 0.000 0.269 266 K C -0.152 176.452 176.600 0.007 0.000 1.098 266 K CA 0.584 56.866 56.287 -0.009 0.000 0.785 266 K CB -1.654 30.840 32.500 -0.009 0.000 1.242 266 K HN 0.338 nan 8.250 nan 0.000 0.491 267 K N 0.890 121.295 120.400 0.009 0.000 2.295 267 K HA 0.229 4.549 4.320 0.001 0.000 0.270 267 K C 0.364 176.981 176.600 0.029 0.000 1.011 267 K CA -0.340 55.958 56.287 0.018 0.000 0.953 267 K CB 1.041 33.550 32.500 0.015 0.000 0.956 267 K HN -0.067 nan 8.250 nan 0.000 0.477 268 V N 5.333 125.267 119.914 0.034 0.000 2.432 268 V HA 0.269 4.390 4.120 0.001 0.000 0.271 268 V C -0.097 176.016 176.094 0.032 0.000 1.046 268 V CA -0.319 62.010 62.300 0.047 0.000 0.945 268 V CB 0.177 32.040 31.823 0.066 0.000 0.992 268 V HN 0.524 nan 8.190 nan 0.000 0.471 269 L N 5.848 127.093 121.223 0.037 0.000 2.455 269 L HA 0.591 4.932 4.340 0.001 0.000 0.264 269 L C -0.665 176.223 176.870 0.030 0.000 0.968 269 L CA -0.583 54.268 54.840 0.019 0.000 0.827 269 L CB 2.663 44.741 42.059 0.032 0.000 1.317 269 L HN 0.429 nan 8.230 nan 0.000 0.407 270 I N 1.992 122.564 120.570 0.004 0.000 2.352 270 I HA 0.340 4.510 4.170 0.001 0.000 0.290 270 I C -0.403 175.734 176.117 0.033 0.000 1.036 270 I CA -0.015 61.302 61.300 0.029 0.000 1.336 270 I CB 0.797 38.798 38.000 0.001 0.000 1.407 270 I HN 0.569 nan 8.210 nan 0.000 0.497 271 C N 3.224 122.559 119.300 0.058 0.000 3.213 271 C HA 0.418 4.879 4.460 0.001 0.000 0.319 271 C C 0.338 175.375 174.990 0.078 0.000 1.386 271 C CA -0.773 58.279 59.018 0.056 0.000 1.494 271 C CB 1.985 29.770 27.740 0.075 0.000 1.905 271 C HN 0.693 nan 8.230 nan 0.000 0.456 272 S N 0.754 116.510 115.700 0.094 0.000 2.499 272 S HA 0.596 5.067 4.470 0.001 0.000 0.275 272 S C -0.322 174.434 174.600 0.260 0.000 1.257 272 S CA 0.243 58.542 58.200 0.166 0.000 1.050 272 S CB 0.198 63.500 63.200 0.169 0.000 0.937 272 S HN 0.862 nan 8.310 nan 0.000 0.490 273 T N 3.886 118.517 114.554 0.128 0.000 2.843 273 T HA 0.455 4.806 4.350 0.001 0.000 0.302 273 T C -1.318 172.869 174.700 -0.856 0.000 1.232 273 T CA -0.722 61.250 62.100 -0.214 0.000 1.009 273 T CB 0.911 69.718 68.868 -0.103 0.000 1.254 273 T HN 0.552 nan 8.240 nan 0.000 0.504 274 L N 3.799 124.182 121.223 -1.401 0.000 2.418 274 L HA 0.482 4.823 4.340 0.001 0.000 0.274 274 L C -0.673 175.942 176.870 -0.424 0.000 1.135 274 L CA 0.169 54.286 54.840 -1.206 0.000 0.870 274 L CB -0.304 41.167 42.059 -0.979 0.000 1.154 274 L HN 0.536 nan 8.230 nan 0.000 0.462 275 L N 5.883 126.980 121.223 -0.211 0.000 2.326 275 L HA 0.336 4.677 4.340 0.001 0.000 0.278 275 L C 0.299 177.165 176.870 -0.006 0.000 1.092 275 L CA -0.145 54.687 54.840 -0.014 0.000 0.810 275 L CB 0.629 42.781 42.059 0.155 0.000 1.153 275 L HN 0.653 nan 8.230 nan 0.000 0.439 276 E N 2.089 122.287 120.200 -0.003 0.000 4.129 276 E HA 0.289 4.640 4.350 0.001 0.000 0.222 276 E C 0.584 177.181 176.600 -0.005 0.000 1.179 276 E CA 0.122 56.519 56.400 -0.004 0.000 1.334 276 E CB 1.037 30.722 29.700 -0.024 0.000 1.202 276 E HN 0.977 nan 8.360 nan 0.000 0.428 277 G N 1.097 109.909 108.800 0.019 0.000 2.238 277 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 277 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 277 G C 0.302 175.175 174.900 -0.044 0.000 0.996 277 G CA -0.569 44.524 45.100 -0.011 0.000 0.632 277 G HN 0.308 nan 8.290 nan 0.000 0.503 278 Q N -0.635 119.131 119.800 -0.056 0.000 2.361 278 Q HA 0.515 4.856 4.340 0.001 0.000 0.276 278 Q C 0.712 176.633 176.000 -0.131 0.000 1.022 278 Q CA 0.317 55.972 55.803 -0.246 0.000 0.898 278 Q CB -0.021 28.538 28.738 -0.299 0.000 1.246 278 Q HN 0.643 nan 8.270 nan 0.000 0.410 279 Y N 0.094 120.283 120.300 -0.185 0.000 4.753 279 Y HA -0.302 4.250 4.550 0.002 0.000 0.232 279 Y C 1.216 177.069 175.900 -0.077 0.000 1.029 279 Y CA 1.138 59.079 58.100 -0.264 0.000 1.996 279 Y CB -1.967 36.049 38.460 -0.740 0.000 1.602 279 Y HN 0.977 nan 8.280 nan 0.000 0.621 280 G N -1.490 107.308 108.800 -0.002 0.000 2.157 280 G HA2 -0.287 3.673 3.960 0.001 0.000 0.248 280 G HA3 -0.287 3.673 3.960 0.001 0.000 0.248 280 G C -0.169 174.593 174.900 -0.229 0.000 0.979 280 G CA 0.175 45.209 45.100 -0.110 0.000 0.650 280 G HN 0.666 nan 8.290 nan 0.000 0.529 281 H N 0.224 119.360 119.070 0.111 0.000 2.469 281 H HA 0.709 5.265 4.556 0.001 0.000 0.342 281 H C -0.424 174.961 175.328 0.096 0.000 1.115 281 H CA 0.194 56.325 56.048 0.139 0.000 1.204 281 H CB 2.033 31.945 29.762 0.251 0.000 1.492 281 H HN 0.196 nan 8.280 nan 0.000 0.499 282 S N 1.962 117.767 115.700 0.175 0.000 2.632 282 S HA 0.270 4.741 4.470 0.001 0.000 0.289 282 S C -0.844 173.832 174.600 0.128 0.000 1.115 282 S CA -0.860 57.409 58.200 0.115 0.000 0.889 282 S CB 2.071 65.306 63.200 0.058 0.000 1.116 282 S HN 0.751 nan 8.310 nan 0.000 0.486 286 F N 3.333 123.308 119.950 0.043 0.000 2.397 286 F HA 0.866 5.394 4.527 0.001 0.000 0.331 286 F C 0.868 176.663 175.800 -0.009 0.000 1.090 286 F CA -0.077 57.935 58.000 0.020 0.000 1.065 286 F CB 1.877 40.876 39.000 -0.002 0.000 1.184 286 F HN 0.482 nan 8.300 nan 0.000 0.499 287 G N 0.239 109.130 108.800 0.151 0.000 2.698 287 G HA2 0.508 4.468 3.960 0.001 0.000 0.293 287 G HA3 0.508 4.468 3.960 0.001 0.000 0.293 287 G C -1.141 173.794 174.900 0.059 0.000 1.437 287 G CA -0.747 44.366 45.100 0.023 0.000 0.852 287 G HN 0.857 nan 8.290 nan 0.000 0.499 288 G N -0.622 108.167 108.800 -0.020 0.000 2.355 288 G HA2 0.556 4.517 3.960 0.001 0.000 0.276 288 G HA3 0.556 4.517 3.960 0.001 0.000 0.276 288 G C -0.233 174.729 174.900 0.104 0.000 1.198 288 G CA 0.430 45.551 45.100 0.035 0.000 0.876 288 G HN 0.854 nan 8.290 nan 0.000 0.478 289 T N 2.760 117.399 114.554 0.141 0.000 2.840 289 T HA 0.593 4.944 4.350 0.001 0.000 0.317 289 T C -2.975 171.816 174.700 0.152 0.000 1.401 289 T CA -1.105 61.114 62.100 0.200 0.000 1.028 289 T CB 2.215 71.286 68.868 0.338 0.000 1.317 289 T HN 0.249 nan 8.240 nan 0.000 0.495 290 P HA 0.326 nan 4.420 nan 0.000 0.267 290 P C -0.598 176.765 177.300 0.106 0.000 1.205 290 P CA -0.093 63.089 63.100 0.137 0.000 0.765 290 P CB 0.475 32.287 31.700 0.186 0.000 0.828 291 V N 1.308 121.274 119.914 0.087 0.000 3.102 291 V HA 0.619 4.739 4.120 0.001 0.000 0.312 291 V C -0.610 175.525 176.094 0.068 0.000 1.135 291 V CA -1.120 61.225 62.300 0.074 0.000 1.022 291 V CB 2.222 34.093 31.823 0.079 0.000 1.056 291 V HN 0.159 nan 8.190 nan 0.000 0.436 292 V N 3.080 123.030 119.914 0.060 0.000 2.370 292 V HA 0.474 4.595 4.120 0.001 0.000 0.283 292 V C -0.170 175.958 176.094 0.057 0.000 1.023 292 V CA -0.363 61.967 62.300 0.050 0.000 0.857 292 V CB 1.193 33.038 31.823 0.037 0.000 0.985 292 V HN 0.733 nan 8.190 nan 0.000 0.443 293 L N 5.255 126.508 121.223 0.051 0.000 2.280 293 L HA 0.833 5.174 4.340 0.001 0.000 0.287 293 L C 0.650 177.521 176.870 0.001 0.000 1.023 293 L CA 0.037 54.906 54.840 0.048 0.000 0.819 293 L CB 1.359 43.457 42.059 0.065 0.000 1.212 293 L HN 0.804 nan 8.230 nan 0.000 0.420 294 G N 0.791 109.580 108.800 -0.018 0.000 3.021 294 G HA2 0.517 4.477 3.960 0.001 0.000 0.290 294 G HA3 0.517 4.477 3.960 0.001 0.000 0.290 294 G C 0.558 175.343 174.900 -0.191 0.000 1.291 294 G CA 0.202 45.248 45.100 -0.089 0.000 0.834 294 G HN 0.532 nan 8.290 nan 0.000 0.564 295 A N -0.044 122.632 122.820 -0.241 0.000 1.927 295 A HA -0.115 4.206 4.320 0.001 0.000 0.220 295 A C 1.670 179.133 177.584 -0.201 0.000 1.185 295 A CA 1.904 53.734 52.037 -0.344 0.000 0.639 295 A CB -0.516 18.361 19.000 -0.205 0.000 0.820 295 A HN 0.476 nan 8.150 nan 0.000 0.451 296 N N 0.029 118.703 118.700 -0.043 0.000 2.362 296 N HA 0.273 5.013 4.740 0.001 0.000 0.211 296 N C 1.058 176.670 175.510 0.170 0.000 1.170 296 N CA 0.952 54.043 53.050 0.068 0.000 0.828 296 N CB 0.131 38.646 38.487 0.046 0.000 1.034 296 N HN 0.696 nan 8.380 nan 0.000 0.475 297 G N 0.319 109.259 108.800 0.233 0.000 2.509 297 G HA2 -0.303 3.657 3.960 0.001 0.000 0.256 297 G HA3 -0.303 3.657 3.960 0.001 0.000 0.256 297 G C -0.365 174.657 174.900 0.204 0.000 1.152 297 G CA -0.291 44.960 45.100 0.251 0.000 0.951 297 G HN 0.100 nan 8.290 nan 0.000 0.559 298 V N 3.031 123.107 119.914 0.270 0.000 2.381 298 V HA 0.306 4.426 4.120 0.001 0.000 0.257 298 V C 0.963 177.118 176.094 0.102 0.000 1.057 298 V CA 0.544 62.946 62.300 0.169 0.000 1.013 298 V CB 0.317 32.223 31.823 0.139 0.000 1.069 298 V HN 0.559 nan 8.190 nan 0.000 0.484 302 V N 3.265 123.184 119.914 0.009 0.000 2.384 302 V HA 0.516 4.637 4.120 0.001 0.000 0.287 302 V C -0.347 175.747 176.094 0.001 0.000 1.020 302 V CA -0.448 61.860 62.300 0.013 0.000 0.850 302 V CB 1.320 33.140 31.823 -0.005 0.000 0.987 302 V HN 0.581 nan 8.190 nan 0.000 0.436 303 I N 4.094 124.679 120.570 0.024 0.000 2.331 303 I HA 0.384 4.554 4.170 0.001 0.000 0.292 303 I C 0.321 176.426 176.117 -0.020 0.000 0.998 303 I CA -0.232 61.069 61.300 0.002 0.000 1.267 303 I CB 1.441 39.461 38.000 0.033 0.000 1.386 303 I HN 0.659 nan 8.210 nan 0.000 0.476 304 E N 7.514 127.633 120.200 -0.135 0.000 2.081 304 E HA 0.364 4.715 4.350 0.001 0.000 0.276 304 E C -0.951 175.505 176.600 -0.239 0.000 0.950 304 E CA -0.657 55.527 56.400 -0.359 0.000 0.776 304 E CB 0.906 30.287 29.700 -0.532 0.000 1.094 304 E HN 0.524 nan 8.360 nan 0.000 0.402 305 L N 4.078 125.238 121.223 -0.104 0.000 2.456 305 L HA 0.063 4.404 4.340 0.001 0.000 0.272 305 L C 0.559 177.414 176.870 -0.024 0.000 1.189 305 L CA 0.172 54.966 54.840 -0.076 0.000 0.846 305 L CB 0.624 42.545 42.059 -0.229 0.000 1.111 305 L HN 0.576 nan 8.230 nan 0.000 0.475 306 Q N 3.932 123.770 119.800 0.062 0.000 2.844 306 Q HA 0.319 4.660 4.340 0.001 0.000 0.235 306 Q C -0.651 175.430 176.000 0.135 0.000 1.336 306 Q CA -0.189 55.644 55.803 0.049 0.000 1.026 306 Q CB 0.326 29.087 28.738 0.039 0.000 1.513 306 Q HN 0.481 nan 8.270 nan 0.000 0.577 307 L N 1.822 123.124 121.223 0.132 0.000 2.467 307 L HA 0.080 4.421 4.340 0.001 0.000 0.270 307 L C 0.853 177.794 176.870 0.119 0.000 1.205 307 L CA -0.451 54.492 54.840 0.172 0.000 0.828 307 L CB 0.117 42.264 42.059 0.148 0.000 1.101 307 L HN 0.572 nan 8.230 nan 0.000 0.479 308 N N -0.407 118.365 118.700 0.119 0.000 2.366 308 N HA 0.053 4.794 4.740 0.001 0.000 0.277 308 N C 0.710 176.265 175.510 0.075 0.000 1.275 308 N CA -0.109 52.988 53.050 0.078 0.000 0.964 308 N CB 0.231 38.757 38.487 0.065 0.000 1.167 308 N HN 0.559 nan 8.380 nan 0.000 0.568 309 S N -1.542 114.193 115.700 0.059 0.000 2.406 309 S HA -0.079 4.392 4.470 0.001 0.000 0.228 309 S C 1.188 175.829 174.600 0.068 0.000 1.020 309 S CA 0.660 58.895 58.200 0.058 0.000 0.965 309 S CB -0.487 62.740 63.200 0.044 0.000 0.798 309 S HN 0.571 nan 8.310 nan 0.000 0.488 310 E N 1.875 122.115 120.200 0.067 0.000 2.072 310 E HA -0.037 4.314 4.350 0.001 0.000 0.191 310 E C 2.075 178.725 176.600 0.083 0.000 0.985 310 E CA 1.440 57.881 56.400 0.069 0.000 0.801 310 E CB -0.320 29.418 29.700 0.064 0.000 0.750 310 E HN 0.739 nan 8.360 nan 0.000 0.452 311 E N 0.418 120.676 120.200 0.097 0.000 2.072 311 E HA -0.145 4.206 4.350 0.001 0.000 0.190 311 E C 1.935 178.614 176.600 0.131 0.000 0.982 311 E CA 0.930 57.398 56.400 0.113 0.000 0.803 311 E CB -0.047 29.736 29.700 0.139 0.000 0.755 311 E HN 0.082 nan 8.360 nan 0.000 0.453 312 K N 0.978 121.453 120.400 0.125 0.000 2.097 312 K HA -0.125 4.196 4.320 0.001 0.000 0.206 312 K C 2.083 178.790 176.600 0.178 0.000 1.049 312 K CA 1.121 57.498 56.287 0.150 0.000 0.933 312 K CB -0.076 32.493 32.500 0.115 0.000 0.717 312 K HN 0.093 nan 8.250 nan 0.000 0.442 313 A N 1.498 124.394 122.820 0.127 0.000 1.933 313 A HA -0.146 4.174 4.320 0.001 0.000 0.218 313 A C 1.867 179.517 177.584 0.109 0.000 1.175 313 A CA 1.391 53.495 52.037 0.113 0.000 0.628 313 A CB -0.301 18.746 19.000 0.079 0.000 0.814 313 A HN 0.180 nan 8.150 nan 0.000 0.444 314 K N -1.210 119.250 120.400 0.100 0.000 2.097 314 K HA -0.055 4.266 4.320 0.001 0.000 0.205 314 K C 1.699 178.331 176.600 0.052 0.000 1.050 314 K CA 1.094 57.416 56.287 0.059 0.000 0.938 314 K CB -0.643 31.882 32.500 0.042 0.000 0.718 314 K HN 0.564 nan 8.250 nan 0.000 0.442 315 F N 2.852 122.768 119.950 -0.057 0.000 2.134 315 F HA -0.220 4.308 4.527 0.002 0.000 0.299 315 F C 1.619 177.359 175.800 -0.099 0.000 1.097 315 F CA 1.572 59.495 58.000 -0.128 0.000 1.264 315 F CB 0.058 38.948 39.000 -0.183 0.000 1.001 315 F HN 0.034 nan 8.300 nan 0.000 0.479 316 D N 0.244 120.802 120.400 0.262 0.000 2.144 316 D HA -0.167 4.474 4.640 0.001 0.000 0.199 316 D C 2.121 178.447 176.300 0.044 0.000 0.984 316 D CA 1.377 55.514 54.000 0.227 0.000 0.834 316 D CB -0.392 40.569 40.800 0.269 0.000 0.955 316 D HN 0.491 nan 8.370 nan 0.000 0.465 317 E N 0.561 120.769 120.200 0.013 0.000 2.072 317 E HA -0.110 4.241 4.350 0.001 0.000 0.191 317 E C 2.101 178.644 176.600 -0.095 0.000 0.985 317 E CA 0.892 57.277 56.400 -0.026 0.000 0.801 317 E CB -0.008 29.682 29.700 -0.017 0.000 0.750 317 E HN 0.186 nan 8.360 nan 0.000 0.452 318 A N 1.573 124.285 122.820 -0.179 0.000 1.877 318 A HA -0.169 4.151 4.320 0.001 0.000 0.216 318 A C 2.147 179.563 177.584 -0.279 0.000 1.186 318 A CA 1.017 52.901 52.037 -0.255 0.000 0.620 318 A CB -0.411 18.356 19.000 -0.389 0.000 0.822 318 A HN 0.114 nan 8.150 nan 0.000 0.443 319 I N 0.061 120.403 120.570 -0.379 0.000 2.286 319 I HA -0.237 3.933 4.170 0.001 0.000 0.248 319 I C 2.908 178.938 176.117 -0.144 0.000 1.115 319 I CA 1.400 62.496 61.300 -0.340 0.000 1.392 319 I CB -1.539 36.102 38.000 -0.597 0.000 1.065 319 I HN 0.376 nan 8.210 nan 0.000 0.418 320 A N 0.448 123.220 122.820 -0.080 0.000 1.940 320 A HA -0.187 4.133 4.320 0.001 0.000 0.219 320 A C 2.198 179.764 177.584 -0.030 0.000 1.176 320 A CA 1.372 53.402 52.037 -0.012 0.000 0.631 320 A CB -0.361 18.645 19.000 0.010 0.000 0.814 320 A HN 0.350 nan 8.150 nan 0.000 0.446 321 E N -0.303 119.860 120.200 -0.061 0.000 2.031 321 E HA -0.124 4.227 4.350 0.001 0.000 0.193 321 E C 2.202 178.772 176.600 -0.050 0.000 0.994 321 E CA 1.755 58.120 56.400 -0.058 0.000 0.800 321 E CB -1.032 28.620 29.700 -0.080 0.000 0.752 321 E HN 0.592 nan 8.360 nan 0.000 0.447 322 T N 1.646 116.161 114.554 -0.065 0.000 2.665 322 T HA -0.205 4.146 4.350 0.001 0.000 0.268 322 T C 1.939 176.640 174.700 0.001 0.000 1.035 322 T CA 1.897 63.975 62.100 -0.036 0.000 1.151 322 T CB -0.145 68.696 68.868 -0.045 0.000 0.862 322 T HN 0.144 nan 8.240 nan 0.000 0.438 323 K N 0.774 121.178 120.400 0.007 0.000 2.057 323 K HA -0.089 4.231 4.320 0.001 0.000 0.207 323 K C 2.552 179.171 176.600 0.031 0.000 1.049 323 K CA 1.100 57.410 56.287 0.037 0.000 0.931 323 K CB -0.099 32.432 32.500 0.052 0.000 0.714 323 K HN 0.154 nan 8.250 nan 0.000 0.440 324 R N 0.304 120.812 120.500 0.012 0.000 2.091 324 R HA -0.123 4.217 4.340 0.001 0.000 0.238 324 R C 2.035 178.341 176.300 0.009 0.000 1.136 324 R CA 1.987 58.090 56.100 0.006 0.000 0.959 324 R CB -0.128 30.167 30.300 -0.009 0.000 0.856 324 R HN 0.265 nan 8.270 nan 0.000 0.437 325 M N 0.147 119.751 119.600 0.006 0.000 2.562 325 M HA -0.040 4.441 4.480 0.001 0.000 0.257 325 M C 2.082 178.412 176.300 0.050 0.000 1.099 325 M CA 0.783 56.090 55.300 0.011 0.000 1.099 325 M CB 0.021 32.614 32.600 -0.012 0.000 1.427 325 M HN 0.108 nan 8.290 nan 0.000 0.489 326 K N 1.499 121.943 120.400 0.074 0.000 2.015 326 K HA -0.184 4.137 4.320 0.001 0.000 0.216 326 K C -0.955 175.788 176.600 0.239 0.000 1.052 326 K CA 1.865 58.246 56.287 0.157 0.000 0.937 326 K CB -0.901 31.689 32.500 0.150 0.000 0.719 326 K HN 0.107 nan 8.250 nan 0.000 0.446 327 P HA -0.145 nan 4.420 nan 0.000 0.216 327 P C 1.153 178.534 177.300 0.134 0.000 1.150 327 P CA 1.284 64.458 63.100 0.124 0.000 0.837 327 P CB -0.036 31.689 31.700 0.042 0.000 0.786 328 L N -1.379 119.894 121.223 0.083 0.000 2.141 328 L HA -0.124 4.217 4.340 0.001 0.000 0.209 328 L C 2.469 179.408 176.870 0.115 0.000 1.094 328 L CA 1.421 56.307 54.840 0.077 0.000 0.763 328 L CB -1.236 40.839 42.059 0.026 0.000 0.908 328 L HN -0.043 nan 8.230 nan 0.000 0.437 329 A N -0.314 122.554 122.820 0.079 0.000 1.855 329 A HA -0.196 4.125 4.320 0.001 0.000 0.215 329 A C 1.533 179.101 177.584 -0.027 0.000 1.191 329 A CA 1.109 53.139 52.037 -0.011 0.000 0.613 329 A CB -0.942 18.002 19.000 -0.093 0.000 0.829 329 A HN 0.448 nan 8.150 nan 0.000 0.442 330 H N -0.819 118.298 119.070 0.078 0.000 3.269 330 H HA 0.126 4.682 4.556 0.001 0.000 0.285 330 H C 0.339 175.749 175.328 0.137 0.000 1.108 330 H CA 0.828 56.932 56.048 0.092 0.000 1.219 330 H CB -0.517 29.299 29.762 0.091 0.000 1.295 330 H HN 0.594 nan 8.280 nan 0.000 0.673 331 H N 0.000 119.109 119.070 0.065 0.000 2.539 331 H HA 0.000 4.557 4.556 0.002 0.000 0.296 331 H CA 0.000 56.072 56.048 0.041 0.000 1.023 331 H CB 0.000 29.788 29.762 0.043 0.000 1.292 331 H HN 0.000 nan 8.280 nan 0.000 0.496