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 1p0n_1_A DATA FIRST_RESID 22 DATA SEQUENCE ETGLDDITFV HVSLPDLALE QVDISTKIGE LSSSSPIFIN AMTGGGGKLT DATA SEQUENCE YEINKSLARA ASQAGIPLAV GSQMSALKDP SERLSYEIVR KENPNGLIFA DATA SEQUENCE NLGSEATAAQ AKEAVEMIGA NALQIHLNVI QEIXXXXXXX XFSGALKRIE DATA SEQUENCE QICSRVSVPV IVKEVGFGMS KASAGKLYEA GAAAVDIGGX XXXXXXXXXX DATA SEQUENCE XXXXRQISFF NSWGISTAAS LAEIRSEFPA STMIASGGLQ DALDVAKAIA DATA SEQUENCE LGASCTGMAG HFLKALTDSG EEGLLEEIQL ILEELKLIMT VLGARTIADL DATA SEQUENCE QKAPLVIKGE THHWLTERGV NTSSYSVR 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.570 176.600 -0.050 0.000 1.382 22 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 22 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 23 T N -0.942 113.578 114.554 -0.056 0.000 3.055 23 T HA 0.145 4.494 4.350 -0.002 0.000 0.265 23 T C 1.459 176.116 174.700 -0.073 0.000 1.111 23 T CA 0.818 62.880 62.100 -0.064 0.000 1.118 23 T CB 0.086 68.917 68.868 -0.061 0.000 0.909 23 T HN 0.925 nan 8.240 nan 0.000 0.501 24 G N 1.266 110.026 108.800 -0.067 0.000 2.179 24 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.260 24 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.260 24 G C 0.767 175.623 174.900 -0.073 0.000 0.977 24 G CA 0.337 45.395 45.100 -0.070 0.000 0.641 24 G HN 0.547 nan 8.290 nan 0.000 0.533 25 L N 0.374 121.553 121.223 -0.073 0.000 2.362 25 L HA 0.037 4.376 4.340 -0.002 0.000 0.219 25 L C 2.137 178.959 176.870 -0.079 0.000 1.134 25 L CA 1.271 56.061 54.840 -0.083 0.000 0.807 25 L CB -0.275 41.744 42.059 -0.067 0.000 0.927 25 L HN 0.077 nan 8.230 nan 0.000 0.447 26 D N -0.140 120.224 120.400 -0.060 0.000 2.312 26 D HA -0.131 4.507 4.640 -0.002 0.000 0.211 26 D C 1.342 177.610 176.300 -0.053 0.000 0.964 26 D CA 0.854 54.825 54.000 -0.050 0.000 0.877 26 D CB -0.047 40.731 40.800 -0.037 0.000 0.924 26 D HN 0.236 nan 8.370 nan 0.000 0.515 27 D N -0.251 120.114 120.400 -0.059 0.000 2.349 27 D HA 0.049 4.687 4.640 -0.002 0.000 0.224 27 D C 0.001 176.250 176.300 -0.083 0.000 1.029 27 D CA 0.099 54.068 54.000 -0.051 0.000 0.879 27 D CB 0.462 41.244 40.800 -0.030 0.000 0.906 27 D HN 0.184 nan 8.370 nan 0.000 0.528 28 I N 0.140 120.635 120.570 -0.125 0.000 2.362 28 I HA 0.164 4.332 4.170 -0.002 0.000 0.289 28 I C 0.025 176.018 176.117 -0.206 0.000 0.994 28 I CA -0.112 61.065 61.300 -0.205 0.000 1.158 28 I CB 2.178 40.002 38.000 -0.295 0.000 1.315 28 I HN -0.399 nan 8.210 nan 0.000 0.451 29 T N 6.543 120.986 114.554 -0.186 0.000 2.809 29 T HA 0.506 4.854 4.350 -0.002 0.000 0.284 29 T C -0.296 174.339 174.700 -0.109 0.000 0.992 29 T CA -0.362 61.675 62.100 -0.105 0.000 0.957 29 T CB 0.360 69.212 68.868 -0.027 0.000 0.942 29 T HN 0.060 nan 8.240 nan 0.000 0.439 30 F N 2.112 122.078 119.950 0.027 0.000 2.506 30 F HA 0.255 4.781 4.527 -0.002 0.000 0.351 30 F C 0.865 176.704 175.800 0.065 0.000 1.136 30 F CA -0.446 57.583 58.000 0.048 0.000 1.298 30 F CB 0.674 39.706 39.000 0.053 0.000 1.145 30 F HN 0.160 nan 8.300 nan 0.000 0.593 31 V N 3.374 123.461 119.914 0.290 0.000 2.470 31 V HA -0.012 4.107 4.120 -0.002 0.000 0.276 31 V C 0.154 176.380 176.094 0.220 0.000 1.040 31 V CA -0.444 61.975 62.300 0.199 0.000 1.008 31 V CB 0.171 32.082 31.823 0.147 0.000 0.990 31 V HN 0.591 nan 8.190 nan 0.000 0.477 32 H N 4.918 124.043 119.070 0.092 0.000 2.897 32 H HA 0.314 4.869 4.556 -0.001 0.000 0.347 32 H C -0.599 174.754 175.328 0.041 0.000 1.068 32 H CA 0.062 56.146 56.048 0.060 0.000 1.426 32 H CB 0.932 30.721 29.762 0.045 0.000 1.410 32 H HN 0.364 nan 8.280 nan 0.000 0.597 33 V N 5.046 124.678 119.914 -0.470 0.000 2.378 33 V HA 0.117 4.235 4.120 -0.002 0.000 0.288 33 V C 0.867 176.560 176.094 -0.668 0.000 1.016 33 V CA -0.301 61.744 62.300 -0.425 0.000 0.840 33 V CB 1.430 33.154 31.823 -0.165 0.000 0.994 33 V HN 0.959 nan 8.190 nan 0.000 0.431 34 S N 4.356 119.762 115.700 -0.491 0.000 2.406 34 S HA 0.187 4.656 4.470 -0.002 0.000 0.228 34 S C 0.698 175.223 174.600 -0.126 0.000 1.020 34 S CA 0.916 58.945 58.200 -0.284 0.000 0.965 34 S CB -0.065 63.053 63.200 -0.138 0.000 0.798 34 S HN 0.610 nan 8.310 nan 0.000 0.488 35 L N 2.123 123.280 121.223 -0.111 0.000 2.529 35 L HA 0.290 4.628 4.340 -0.002 0.000 0.246 35 L C -1.656 175.181 176.870 -0.055 0.000 1.394 35 L CA -1.115 53.689 54.840 -0.059 0.000 0.906 35 L CB 1.187 43.221 42.059 -0.042 0.000 1.170 35 L HN 0.008 nan 8.230 nan 0.000 0.501 36 P HA -0.186 nan 4.420 nan 0.000 0.216 36 P C 0.242 177.526 177.300 -0.027 0.000 1.150 36 P CA 0.966 64.040 63.100 -0.042 0.000 0.837 36 P CB 0.238 31.916 31.700 -0.036 0.000 0.786 37 D N -1.079 119.309 120.400 -0.020 0.000 2.828 37 D HA -0.144 4.495 4.640 -0.002 0.000 0.241 37 D C -0.866 175.427 176.300 -0.011 0.000 1.142 37 D CA 0.573 54.565 54.000 -0.014 0.000 0.755 37 D CB -1.507 39.285 40.800 -0.013 0.000 1.014 37 D HN 0.199 nan 8.370 nan 0.000 0.420 38 L N -0.436 120.781 121.223 -0.010 0.000 2.653 38 L HA 0.757 5.095 4.340 -0.002 0.000 0.257 38 L C -0.908 175.958 176.870 -0.006 0.000 0.969 38 L CA -0.390 54.445 54.840 -0.008 0.000 0.869 38 L CB 1.756 43.808 42.059 -0.012 0.000 1.439 38 L HN 0.196 nan 8.230 nan 0.000 0.414 39 A N 1.350 124.167 122.820 -0.004 0.000 2.342 39 A HA 0.537 4.855 4.320 -0.002 0.000 0.323 39 A C 0.282 177.865 177.584 -0.002 0.000 1.125 39 A CA -0.481 51.554 52.037 -0.002 0.000 0.785 39 A CB 1.443 20.443 19.000 -0.001 0.000 1.221 39 A HN 0.775 nan 8.150 nan 0.000 0.463 40 L N 1.106 122.328 121.223 -0.001 0.000 2.211 40 L HA -0.215 4.124 4.340 -0.002 0.000 0.216 40 L C 2.194 179.064 176.870 0.002 0.000 1.092 40 L CA 2.431 57.270 54.840 -0.000 0.000 0.767 40 L CB -0.176 41.884 42.059 0.001 0.000 0.894 40 L HN 0.822 nan 8.230 nan 0.000 0.437 41 E N -0.887 119.314 120.200 0.002 0.000 2.274 41 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 41 E C 1.805 178.407 176.600 0.003 0.000 0.996 41 E CA 0.980 57.382 56.400 0.003 0.000 0.840 41 E CB -0.402 29.299 29.700 0.002 0.000 0.772 41 E HN 0.713 nan 8.360 nan 0.000 0.491 42 Q N 0.817 120.618 119.800 0.002 0.000 2.425 42 Q HA 0.130 4.469 4.340 -0.002 0.000 0.204 42 Q C 0.297 176.300 176.000 0.004 0.000 0.933 42 Q CA -0.022 55.782 55.803 0.003 0.000 0.939 42 Q CB 0.658 29.396 28.738 0.001 0.000 1.044 42 Q HN -0.012 nan 8.270 nan 0.000 0.513 43 V N 2.610 122.526 119.914 0.003 0.000 2.521 43 V HA 0.018 4.137 4.120 -0.002 0.000 0.286 43 V C 0.025 176.125 176.094 0.010 0.000 1.034 43 V CA -0.077 62.225 62.300 0.005 0.000 1.045 43 V CB 0.920 32.744 31.823 0.002 0.000 0.974 43 V HN 0.163 nan 8.190 nan 0.000 0.480 44 D N 5.349 125.757 120.400 0.013 0.000 2.414 44 D HA 0.267 4.905 4.640 -0.002 0.000 0.232 44 D C 0.575 176.891 176.300 0.026 0.000 1.070 44 D CA -0.514 53.498 54.000 0.019 0.000 0.839 44 D CB 1.651 42.462 40.800 0.019 0.000 1.079 44 D HN 0.580 nan 8.370 nan 0.000 0.521 45 I N 1.157 121.745 120.570 0.031 0.000 3.861 45 I HA 0.161 4.329 4.170 -0.002 0.000 0.329 45 I C 0.467 176.615 176.117 0.051 0.000 1.321 45 I CA -0.609 60.716 61.300 0.042 0.000 1.126 45 I CB -0.091 37.935 38.000 0.044 0.000 1.018 45 I HN 0.086 nan 8.210 nan 0.000 0.407 46 S N 0.416 116.144 115.700 0.045 0.000 2.585 46 S HA 0.480 4.949 4.470 -0.002 0.000 0.273 46 S C 0.160 174.794 174.600 0.057 0.000 1.339 46 S CA -0.223 58.008 58.200 0.051 0.000 1.028 46 S CB 1.940 65.164 63.200 0.040 0.000 0.906 46 S HN 0.417 nan 8.310 nan 0.000 0.528 47 T N 0.125 114.719 114.554 0.067 0.000 2.626 47 T HA 0.558 4.906 4.350 -0.002 0.000 0.279 47 T C -1.833 172.906 174.700 0.064 0.000 0.983 47 T CA -0.875 61.267 62.100 0.070 0.000 1.059 47 T CB 1.323 70.245 68.868 0.091 0.000 1.396 47 T HN 0.748 nan 8.240 nan 0.000 0.519 48 K N 2.135 122.572 120.400 0.061 0.000 2.668 48 K HA 0.460 4.779 4.320 -0.002 0.000 0.246 48 K C -1.214 175.410 176.600 0.039 0.000 0.976 48 K CA -0.428 55.886 56.287 0.046 0.000 0.902 48 K CB 0.776 33.295 32.500 0.032 0.000 1.172 48 K HN 0.534 nan 8.250 nan 0.000 0.452 49 I N 4.724 125.313 120.570 0.031 0.000 2.294 49 I HA 0.141 4.310 4.170 -0.002 0.000 0.295 49 I C 1.157 177.253 176.117 -0.035 0.000 1.098 49 I CA 0.435 61.733 61.300 -0.004 0.000 1.277 49 I CB 0.458 38.432 38.000 -0.042 0.000 1.434 49 I HN 1.032 nan 8.210 nan 0.000 0.498 50 G N 5.893 114.677 108.800 -0.026 0.000 2.591 50 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.298 50 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.298 50 G C 0.645 175.529 174.900 -0.026 0.000 1.195 50 G CA 0.416 45.494 45.100 -0.037 0.000 0.989 50 G HN 0.639 nan 8.290 nan 0.000 0.551 51 E N 0.068 120.250 120.200 -0.030 0.000 2.442 51 E HA 0.290 4.639 4.350 -0.002 0.000 0.195 51 E C 1.105 177.700 176.600 -0.008 0.000 1.030 51 E CA -0.352 56.038 56.400 -0.017 0.000 0.869 51 E CB 0.069 29.759 29.700 -0.018 0.000 0.857 51 E HN 0.360 nan 8.360 nan 0.000 0.505 52 L N 1.294 122.509 121.223 -0.012 0.000 2.426 52 L HA 0.106 4.444 4.340 -0.002 0.000 0.271 52 L C 0.101 176.988 176.870 0.027 0.000 1.169 52 L CA -0.078 54.767 54.840 0.009 0.000 0.836 52 L CB 1.264 43.326 42.059 0.005 0.000 1.112 52 L HN -0.062 nan 8.230 nan 0.000 0.465 53 S N 1.411 117.134 115.700 0.038 0.000 2.509 53 S HA 0.539 5.007 4.470 -0.002 0.000 0.297 53 S C -0.520 174.116 174.600 0.060 0.000 1.118 53 S CA -0.491 57.735 58.200 0.043 0.000 1.074 53 S CB 1.788 65.007 63.200 0.033 0.000 1.038 53 S HN 0.594 nan 8.310 nan 0.000 0.498 54 S N 0.786 116.526 115.700 0.067 0.000 2.548 54 S HA 0.366 4.835 4.470 -0.002 0.000 0.276 54 S C 0.595 175.235 174.600 0.068 0.000 1.129 54 S CA -0.607 57.640 58.200 0.078 0.000 0.931 54 S CB 1.216 64.485 63.200 0.115 0.000 1.068 54 S HN 0.710 nan 8.310 nan 0.000 0.480 55 S N 2.212 117.946 115.700 0.056 0.000 2.603 55 S HA 0.244 4.712 4.470 -0.002 0.000 0.220 55 S C 0.536 175.170 174.600 0.057 0.000 0.967 55 S CA 0.070 58.299 58.200 0.048 0.000 0.920 55 S CB -0.121 63.099 63.200 0.033 0.000 0.773 55 S HN 0.645 nan 8.310 nan 0.000 0.529 56 S N 1.628 117.376 115.700 0.080 0.000 2.547 56 S HA 0.566 5.035 4.470 -0.002 0.000 0.281 56 S C -2.679 172.003 174.600 0.137 0.000 1.118 56 S CA -1.363 56.895 58.200 0.097 0.000 0.947 56 S CB 2.053 65.309 63.200 0.094 0.000 1.053 56 S HN 0.059 nan 8.310 nan 0.000 0.482 57 P HA 0.332 nan 4.420 nan 0.000 0.255 57 P C -0.317 177.100 177.300 0.195 0.000 1.248 57 P CA 0.145 63.340 63.100 0.159 0.000 0.807 57 P CB 0.003 31.774 31.700 0.119 0.000 1.150 58 I N 0.654 121.341 120.570 0.194 0.000 2.608 58 I HA 0.447 4.616 4.170 -0.002 0.000 0.295 58 I C -0.445 175.825 176.117 0.256 0.000 1.049 58 I CA -1.363 60.041 61.300 0.173 0.000 1.063 58 I CB 1.943 40.029 38.000 0.144 0.000 1.248 58 I HN -0.205 nan 8.210 nan 0.000 0.424 59 F N 4.121 124.171 119.950 0.168 0.000 2.613 59 F HA 0.702 5.228 4.527 -0.001 0.000 0.310 59 F C -1.131 174.792 175.800 0.206 0.000 1.085 59 F CA -1.168 56.904 58.000 0.120 0.000 0.945 59 F CB 0.761 39.783 39.000 0.036 0.000 1.298 59 F HN 0.132 nan 8.300 nan 0.000 0.455 60 I N 1.908 122.649 120.570 0.284 0.000 2.575 60 I HA 0.154 4.323 4.170 -0.002 0.000 0.285 60 I C -0.260 176.024 176.117 0.278 0.000 1.085 60 I CA -0.002 61.471 61.300 0.287 0.000 1.403 60 I CB 0.882 38.961 38.000 0.130 0.000 1.409 60 I HN 0.712 nan 8.210 nan 0.000 0.557 61 N N 4.674 123.485 118.700 0.185 0.000 2.898 61 N HA 0.423 5.161 4.740 -0.002 0.000 0.245 61 N C -0.178 175.410 175.510 0.130 0.000 1.185 61 N CA -0.335 52.830 53.050 0.191 0.000 0.879 61 N CB 0.747 39.296 38.487 0.104 0.000 1.157 61 N HN 0.794 nan 8.380 nan 0.000 0.503 62 A N 1.874 124.765 122.820 0.119 0.000 2.567 62 A HA 0.167 4.486 4.320 -0.002 0.000 0.236 62 A C -0.145 177.479 177.584 0.066 0.000 1.088 62 A CA 0.502 52.582 52.037 0.071 0.000 0.776 62 A CB 0.131 19.156 19.000 0.043 0.000 1.033 62 A HN 0.568 nan 8.150 nan 0.000 0.513 63 M N 0.763 120.387 119.600 0.041 0.000 2.259 63 M HA 0.329 4.808 4.480 -0.002 0.000 0.304 63 M C 1.064 177.388 176.300 0.039 0.000 1.019 63 M CA -0.183 55.138 55.300 0.035 0.000 0.922 63 M CB 1.102 33.713 32.600 0.018 0.000 1.600 63 M HN 0.668 nan 8.290 nan 0.000 0.433 64 T N 0.778 115.372 114.554 0.065 0.000 2.680 64 T HA -0.050 4.298 4.350 -0.002 0.000 0.268 64 T C 1.321 176.058 174.700 0.062 0.000 1.033 64 T CA 1.695 63.855 62.100 0.099 0.000 1.152 64 T CB -0.756 68.174 68.868 0.103 0.000 0.859 64 T HN 1.117 nan 8.240 nan 0.000 0.452 65 G N 0.799 109.621 108.800 0.037 0.000 2.547 65 G HA2 -0.013 3.945 3.960 -0.002 0.000 0.271 65 G HA3 -0.013 3.945 3.960 -0.002 0.000 0.271 65 G C 0.418 175.338 174.900 0.033 0.000 1.209 65 G CA 0.019 45.134 45.100 0.026 0.000 0.959 65 G HN 1.206 nan 8.290 nan 0.000 0.563 66 G N -0.164 108.654 108.800 0.031 0.000 4.828 66 G HA2 0.681 4.639 3.960 -0.002 0.000 0.294 66 G HA3 0.681 4.639 3.960 -0.002 0.000 0.294 66 G C 1.256 176.181 174.900 0.041 0.000 1.288 66 G CA 1.407 46.527 45.100 0.034 0.000 0.987 66 G HN 2.403 nan 8.290 nan 0.000 0.587 67 G N 0.576 109.411 108.800 0.058 0.000 2.578 67 G HA2 0.272 4.231 3.960 -0.002 0.000 0.313 67 G HA3 0.272 4.231 3.960 -0.002 0.000 0.313 67 G C 1.089 176.021 174.900 0.052 0.000 1.324 67 G CA 0.779 45.920 45.100 0.070 0.000 0.955 67 G HN 2.281 nan 8.290 nan 0.000 0.541 68 G N -2.012 106.818 108.800 0.050 0.000 2.806 68 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.236 68 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.236 68 G C 0.729 175.656 174.900 0.045 0.000 1.387 68 G CA 0.834 45.954 45.100 0.034 0.000 0.884 68 G HN 1.208 nan 8.290 nan 0.000 0.560 69 K N -0.562 119.852 120.400 0.024 0.000 2.439 69 K HA 0.026 4.345 4.320 -0.002 0.000 0.197 69 K C 2.538 179.192 176.600 0.090 0.000 1.041 69 K CA 1.172 57.482 56.287 0.038 0.000 0.970 69 K CB -0.206 32.279 32.500 -0.026 0.000 0.773 69 K HN 0.399 nan 8.250 nan 0.000 0.479 70 L N 0.744 122.000 121.223 0.054 0.000 2.109 70 L HA -0.091 4.248 4.340 -0.002 0.000 0.207 70 L C 1.880 178.771 176.870 0.035 0.000 1.086 70 L CA 1.772 56.636 54.840 0.041 0.000 0.760 70 L CB -0.553 41.520 42.059 0.023 0.000 0.910 70 L HN 0.017 nan 8.230 nan 0.000 0.437 71 T N -1.574 112.999 114.554 0.033 0.000 2.770 71 T HA -0.224 4.124 4.350 -0.002 0.000 0.263 71 T C 1.659 176.336 174.700 -0.038 0.000 1.039 71 T CA 1.646 63.737 62.100 -0.016 0.000 1.142 71 T CB -0.600 68.255 68.868 -0.021 0.000 0.868 71 T HN 0.454 nan 8.240 nan 0.000 0.435 72 Y N 2.264 122.505 120.300 -0.099 0.000 2.139 72 Y HA -0.239 4.310 4.550 -0.002 0.000 0.282 72 Y C 2.396 178.246 175.900 -0.084 0.000 1.179 72 Y CA 1.638 59.678 58.100 -0.100 0.000 1.161 72 Y CB -0.110 38.315 38.460 -0.057 0.000 0.970 72 Y HN 0.115 nan 8.280 nan 0.000 0.511 73 E N 0.078 120.329 120.200 0.085 0.000 2.112 73 E HA -0.113 4.236 4.350 -0.002 0.000 0.190 73 E C 2.378 178.930 176.600 -0.080 0.000 0.979 73 E CA 1.229 57.631 56.400 0.003 0.000 0.814 73 E CB -0.225 29.526 29.700 0.085 0.000 0.762 73 E HN 0.609 nan 8.360 nan 0.000 0.460 74 I N 1.736 122.266 120.570 -0.065 0.000 2.202 74 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 74 I C 2.018 178.063 176.117 -0.120 0.000 1.091 74 I CA 0.805 62.061 61.300 -0.073 0.000 1.368 74 I CB -0.256 37.714 38.000 -0.050 0.000 1.058 74 I HN 0.020 nan 8.210 nan 0.000 0.410 75 N N 1.099 119.695 118.700 -0.174 0.000 2.069 75 N HA -0.242 4.497 4.740 -0.002 0.000 0.191 75 N C 1.762 177.133 175.510 -0.232 0.000 1.031 75 N CA 1.369 54.287 53.050 -0.220 0.000 0.852 75 N CB -0.372 37.920 38.487 -0.325 0.000 1.018 75 N HN 0.299 nan 8.380 nan 0.000 0.423 76 K N 0.580 120.792 120.400 -0.312 0.000 2.074 76 K HA -0.044 4.275 4.320 -0.002 0.000 0.209 76 K C 2.021 178.515 176.600 -0.177 0.000 1.048 76 K CA 1.509 57.620 56.287 -0.294 0.000 0.926 76 K CB -0.060 32.207 32.500 -0.389 0.000 0.713 76 K HN -0.004 nan 8.250 nan 0.000 0.444 77 S N 0.957 116.571 115.700 -0.143 0.000 2.355 77 S HA -0.077 4.392 4.470 -0.002 0.000 0.222 77 S C 1.832 176.366 174.600 -0.110 0.000 1.031 77 S CA 1.255 59.392 58.200 -0.105 0.000 0.993 77 S CB -0.249 62.902 63.200 -0.081 0.000 0.859 77 S HN 0.258 nan 8.310 nan 0.000 0.453 78 L N 1.136 122.292 121.223 -0.112 0.000 2.042 78 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 78 L C 2.774 179.573 176.870 -0.117 0.000 1.076 78 L CA 1.257 56.031 54.840 -0.110 0.000 0.749 78 L CB -0.710 41.297 42.059 -0.086 0.000 0.893 78 L HN 0.326 nan 8.230 nan 0.000 0.432 79 A N -0.010 122.738 122.820 -0.120 0.000 1.877 79 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 79 A C 2.411 179.934 177.584 -0.102 0.000 1.186 79 A CA 1.355 53.325 52.037 -0.111 0.000 0.620 79 A CB -0.431 18.496 19.000 -0.121 0.000 0.822 79 A HN 0.295 nan 8.150 nan 0.000 0.443 80 R N -0.479 119.960 120.500 -0.102 0.000 2.070 80 R HA -0.126 4.213 4.340 -0.002 0.000 0.233 80 R C 2.569 178.815 176.300 -0.091 0.000 1.137 80 R CA 1.370 57.418 56.100 -0.087 0.000 0.945 80 R CB -0.853 29.399 30.300 -0.080 0.000 0.845 80 R HN 0.510 nan 8.270 nan 0.000 0.430 81 A N 1.727 124.482 122.820 -0.108 0.000 1.859 81 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 81 A C 2.501 180.004 177.584 -0.135 0.000 1.198 81 A CA 2.253 54.213 52.037 -0.128 0.000 0.629 81 A CB -0.981 17.920 19.000 -0.165 0.000 0.830 81 A HN 0.434 nan 8.150 nan 0.000 0.446 82 A N -0.834 121.899 122.820 -0.144 0.000 1.884 82 A HA -0.244 4.075 4.320 -0.002 0.000 0.219 82 A C 2.529 180.055 177.584 -0.096 0.000 1.197 82 A CA 2.838 54.796 52.037 -0.132 0.000 0.637 82 A CB -1.315 17.614 19.000 -0.119 0.000 0.827 82 A HN 0.732 nan 8.150 nan 0.000 0.450 83 S N -0.803 114.847 115.700 -0.084 0.000 2.365 83 S HA -0.280 4.188 4.470 -0.002 0.000 0.225 83 S C 2.164 176.730 174.600 -0.056 0.000 1.039 83 S CA 1.981 60.143 58.200 -0.064 0.000 1.033 83 S CB -0.422 62.742 63.200 -0.059 0.000 0.887 83 S HN 0.700 nan 8.310 nan 0.000 0.447 84 Q N 0.104 119.866 119.800 -0.063 0.000 2.167 84 Q HA 0.092 4.431 4.340 -0.002 0.000 0.202 84 Q C 2.402 178.369 176.000 -0.055 0.000 0.970 84 Q CA 1.304 57.074 55.803 -0.055 0.000 0.855 84 Q CB -0.300 28.403 28.738 -0.058 0.000 0.911 84 Q HN 0.687 nan 8.270 nan 0.000 0.438 85 A N 0.102 122.878 122.820 -0.073 0.000 2.119 85 A HA 0.209 4.528 4.320 -0.002 0.000 0.216 85 A C 1.702 179.258 177.584 -0.046 0.000 1.152 85 A CA 0.962 52.957 52.037 -0.070 0.000 0.708 85 A CB -0.390 18.543 19.000 -0.112 0.000 0.805 85 A HN 0.475 nan 8.150 nan 0.000 0.460 86 G N -0.641 108.134 108.800 -0.041 0.000 2.159 86 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.256 86 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.256 86 G C 0.256 175.149 174.900 -0.011 0.000 0.977 86 G CA 0.376 45.463 45.100 -0.021 0.000 0.652 86 G HN 1.415 nan 8.290 nan 0.000 0.531 87 I N -1.116 119.439 120.570 -0.024 0.000 2.437 87 I HA 0.748 4.916 4.170 -0.002 0.000 0.298 87 I C -1.844 174.264 176.117 -0.015 0.000 0.984 87 I CA -3.071 58.234 61.300 0.008 0.000 1.214 87 I CB 1.690 39.698 38.000 0.014 0.000 1.365 87 I HN -0.085 nan 8.210 nan 0.000 0.469 88 P HA 0.135 nan 4.420 nan 0.000 0.269 88 P C -1.069 176.119 177.300 -0.188 0.000 1.215 88 P CA -0.224 62.770 63.100 -0.176 0.000 0.780 88 P CB 1.369 32.891 31.700 -0.296 0.000 0.898 89 L N 1.719 122.742 121.223 -0.333 0.000 2.362 89 L HA 0.733 5.071 4.340 -0.002 0.000 0.275 89 L C -1.010 175.677 176.870 -0.304 0.000 0.998 89 L CA -0.808 53.916 54.840 -0.193 0.000 0.820 89 L CB 1.652 43.639 42.059 -0.120 0.000 1.270 89 L HN 0.458 nan 8.230 nan 0.000 0.415 90 A N 5.023 127.799 122.820 -0.074 0.000 2.288 90 A HA 0.699 5.018 4.320 -0.002 0.000 0.320 90 A C -0.367 177.283 177.584 0.110 0.000 1.217 90 A CA -0.278 51.775 52.037 0.025 0.000 0.840 90 A CB 1.006 20.152 19.000 0.243 0.000 1.179 90 A HN 1.098 nan 8.150 nan 0.000 0.504 91 V N 1.303 121.297 119.914 0.134 0.000 3.036 91 V HA 0.834 4.953 4.120 -0.002 0.000 0.308 91 V C 0.881 177.106 176.094 0.218 0.000 1.070 91 V CA -0.054 62.351 62.300 0.175 0.000 1.056 91 V CB 0.610 32.604 31.823 0.285 0.000 1.084 91 V HN 1.147 nan 8.190 nan 0.000 0.471 92 G N 0.768 109.714 108.800 0.244 0.000 2.653 92 G HA2 0.338 4.296 3.960 -0.002 0.000 0.265 92 G HA3 0.338 4.296 3.960 -0.002 0.000 0.265 92 G C 0.216 175.266 174.900 0.249 0.000 1.237 92 G CA 0.108 45.337 45.100 0.214 0.000 0.946 92 G HN 1.299 nan 8.290 nan 0.000 0.522 93 S N -1.264 114.539 115.700 0.173 0.000 2.573 93 S HA -0.021 4.448 4.470 -0.002 0.000 0.297 93 S C 1.113 175.716 174.600 0.005 0.000 1.280 93 S CA 0.285 58.567 58.200 0.136 0.000 1.061 93 S CB 0.366 63.658 63.200 0.153 0.000 0.812 93 S HN 0.554 nan 8.310 nan 0.000 0.500 94 Q N 3.476 123.202 119.800 -0.124 0.000 2.282 94 Q HA 0.130 4.469 4.340 -0.002 0.000 0.206 94 Q C 1.339 177.213 176.000 -0.211 0.000 0.878 94 Q CA -0.270 55.306 55.803 -0.379 0.000 0.944 94 Q CB 0.035 28.537 28.738 -0.393 0.000 1.100 94 Q HN 0.757 nan 8.270 nan 0.000 0.509 95 M N 0.312 119.862 119.600 -0.085 0.000 2.195 95 M HA -0.178 4.301 4.480 -0.002 0.000 0.260 95 M C 1.734 178.009 176.300 -0.041 0.000 1.066 95 M CA 1.709 56.983 55.300 -0.044 0.000 1.089 95 M CB -0.101 32.499 32.600 0.000 0.000 1.377 95 M HN 0.002 nan 8.290 nan 0.000 0.411 96 S N -0.310 115.369 115.700 -0.035 0.000 2.377 96 S HA 0.080 4.549 4.470 -0.002 0.000 0.223 96 S C 1.967 176.557 174.600 -0.018 0.000 1.030 96 S CA 0.969 59.167 58.200 -0.004 0.000 0.970 96 S CB -0.532 62.692 63.200 0.039 0.000 0.830 96 S HN 0.645 nan 8.310 nan 0.000 0.473 97 A N 1.113 123.885 122.820 -0.080 0.000 2.015 97 A HA 0.048 4.366 4.320 -0.002 0.000 0.219 97 A C 1.885 179.434 177.584 -0.059 0.000 1.163 97 A CA 0.850 52.847 52.037 -0.067 0.000 0.646 97 A CB -0.504 18.373 19.000 -0.205 0.000 0.806 97 A HN 0.362 nan 8.150 nan 0.000 0.448 98 L N -0.731 120.445 121.223 -0.077 0.000 2.265 98 L HA -0.110 4.229 4.340 -0.002 0.000 0.215 98 L C 2.055 178.911 176.870 -0.024 0.000 1.117 98 L CA 1.943 56.753 54.840 -0.050 0.000 0.782 98 L CB -0.343 41.685 42.059 -0.052 0.000 0.914 98 L HN 0.386 nan 8.230 nan 0.000 0.441 99 K N -2.096 118.295 120.400 -0.015 0.000 2.350 99 K HA 0.096 4.415 4.320 -0.002 0.000 0.196 99 K C 0.346 176.950 176.600 0.006 0.000 1.084 99 K CA -0.029 56.256 56.287 -0.003 0.000 0.967 99 K CB 0.503 33.002 32.500 -0.001 0.000 0.950 99 K HN 0.013 nan 8.250 nan 0.000 0.512 100 D N 0.959 121.367 120.400 0.013 0.000 2.280 100 D HA 0.142 4.780 4.640 -0.002 0.000 0.236 100 D C -2.193 174.128 176.300 0.035 0.000 1.082 100 D CA -2.312 51.703 54.000 0.025 0.000 0.834 100 D CB 1.918 42.739 40.800 0.035 0.000 1.100 100 D HN -0.203 nan 8.370 nan 0.000 0.486 101 P HA -0.109 nan 4.420 nan 0.000 0.216 101 P C 1.466 178.796 177.300 0.050 0.000 1.153 101 P CA 0.730 63.852 63.100 0.036 0.000 0.848 101 P CB 0.356 32.070 31.700 0.024 0.000 0.787 102 S N -0.702 115.023 115.700 0.042 0.000 2.356 102 S HA -0.231 4.237 4.470 -0.002 0.000 0.223 102 S C 2.050 176.697 174.600 0.079 0.000 1.032 102 S CA 1.460 59.684 58.200 0.040 0.000 1.005 102 S CB -0.760 62.453 63.200 0.022 0.000 0.867 102 S HN 0.145 nan 8.310 nan 0.000 0.449 103 E N 0.642 120.902 120.200 0.100 0.000 2.110 103 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 103 E C 2.329 179.084 176.600 0.257 0.000 0.988 103 E CA 0.826 57.328 56.400 0.169 0.000 0.804 103 E CB -0.191 29.606 29.700 0.162 0.000 0.745 103 E HN 0.478 nan 8.360 nan 0.000 0.458 104 R N 0.552 121.163 120.500 0.185 0.000 2.140 104 R HA -0.203 4.136 4.340 -0.002 0.000 0.250 104 R C 2.298 178.751 176.300 0.255 0.000 1.150 104 R CA 1.584 57.802 56.100 0.197 0.000 0.966 104 R CB -0.397 29.961 30.300 0.098 0.000 0.869 104 R HN 0.266 nan 8.270 nan 0.000 0.445 105 L N 0.353 121.698 121.223 0.203 0.000 2.191 105 L HA -0.126 4.212 4.340 -0.002 0.000 0.212 105 L C 2.137 179.181 176.870 0.289 0.000 1.103 105 L CA 1.101 56.074 54.840 0.222 0.000 0.769 105 L CB -0.187 41.981 42.059 0.182 0.000 0.908 105 L HN 0.210 nan 8.230 nan 0.000 0.438 106 S N -1.490 114.374 115.700 0.272 0.000 2.547 106 S HA -0.082 4.386 4.470 -0.002 0.000 0.235 106 S C 1.203 175.612 174.600 -0.318 0.000 0.980 106 S CA 0.819 59.054 58.200 0.059 0.000 0.941 106 S CB -0.084 63.109 63.200 -0.012 0.000 0.763 106 S HN 0.427 nan 8.310 nan 0.000 0.532 107 Y N 0.552 120.878 120.300 0.042 0.000 2.638 107 Y HA 0.273 4.821 4.550 -0.002 0.000 0.275 107 Y C 2.053 177.954 175.900 0.002 0.000 1.122 107 Y CA -0.411 57.695 58.100 0.011 0.000 1.266 107 Y CB -0.231 38.245 38.460 0.027 0.000 1.317 107 Y HN 0.146 nan 8.280 nan 0.000 0.501 108 E N 0.468 120.773 120.200 0.175 0.000 2.160 108 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 108 E C 1.818 178.443 176.600 0.042 0.000 0.991 108 E CA 1.435 57.897 56.400 0.103 0.000 0.810 108 E CB -0.218 29.545 29.700 0.105 0.000 0.742 108 E HN 0.355 nan 8.360 nan 0.000 0.466 109 I N 0.512 121.081 120.570 -0.002 0.000 2.361 109 I HA -0.217 3.952 4.170 -0.002 0.000 0.251 109 I C 1.959 178.007 176.117 -0.115 0.000 1.133 109 I CA 0.972 62.216 61.300 -0.093 0.000 1.413 109 I CB -0.040 37.770 38.000 -0.317 0.000 1.073 109 I HN -0.120 nan 8.210 nan 0.000 0.424 110 V N 1.033 120.886 119.914 -0.102 0.000 2.287 110 V HA -0.295 3.823 4.120 -0.002 0.000 0.248 110 V C 2.724 178.788 176.094 -0.051 0.000 1.053 110 V CA 2.298 64.545 62.300 -0.088 0.000 1.027 110 V CB -0.961 30.829 31.823 -0.055 0.000 0.646 110 V HN 0.435 nan 8.190 nan 0.000 0.447 111 R N 0.790 121.279 120.500 -0.018 0.000 2.119 111 R HA -0.086 4.253 4.340 -0.002 0.000 0.222 111 R C 2.175 178.468 176.300 -0.013 0.000 1.088 111 R CA 1.629 57.724 56.100 -0.008 0.000 0.984 111 R CB -0.564 29.745 30.300 0.014 0.000 0.884 111 R HN 0.537 nan 8.270 nan 0.000 0.447 112 K N -0.233 120.159 120.400 -0.014 0.000 2.147 112 K HA -0.143 4.176 4.320 -0.002 0.000 0.205 112 K C 1.417 178.003 176.600 -0.024 0.000 1.049 112 K CA 1.769 58.049 56.287 -0.011 0.000 0.936 112 K CB 0.038 32.537 32.500 -0.001 0.000 0.722 112 K HN 0.101 nan 8.250 nan 0.000 0.446 113 E N 0.033 120.205 120.200 -0.046 0.000 2.364 113 E HA 0.053 4.402 4.350 -0.002 0.000 0.196 113 E C -0.254 176.317 176.600 -0.048 0.000 0.990 113 E CA 0.294 56.662 56.400 -0.053 0.000 0.886 113 E CB 0.404 30.055 29.700 -0.081 0.000 0.866 113 E HN 0.288 nan 8.360 nan 0.000 0.493 114 N N 0.285 118.958 118.700 -0.046 0.000 2.841 114 N HA 0.147 4.885 4.740 -0.002 0.000 0.257 114 N C -2.131 173.362 175.510 -0.028 0.000 1.396 114 N CA -1.421 51.603 53.050 -0.043 0.000 0.823 114 N CB 0.915 39.369 38.487 -0.056 0.000 1.162 114 N HN -0.046 nan 8.380 nan 0.000 0.503 115 P HA -0.001 nan 4.420 nan 0.000 0.229 115 P C -0.183 177.113 177.300 -0.007 0.000 1.160 115 P CA 1.032 64.126 63.100 -0.010 0.000 0.777 115 P CB 0.301 31.997 31.700 -0.007 0.000 0.814 116 N N -0.976 117.718 118.700 -0.011 0.000 2.171 116 N HA 0.186 4.925 4.740 -0.002 0.000 0.212 116 N C 0.924 176.430 175.510 -0.006 0.000 1.184 116 N CA -0.141 52.906 53.050 -0.005 0.000 0.888 116 N CB 0.472 38.956 38.487 -0.005 0.000 1.038 116 N HN 0.055 nan 8.380 nan 0.000 0.517 117 G N 0.155 108.945 108.800 -0.017 0.000 2.477 117 G HA2 0.554 4.513 3.960 -0.002 0.000 0.304 117 G HA3 0.554 4.513 3.960 -0.002 0.000 0.304 117 G C -0.406 174.480 174.900 -0.023 0.000 1.175 117 G CA -0.632 44.454 45.100 -0.024 0.000 0.907 117 G HN 0.041 nan 8.290 nan 0.000 0.509 118 L N 0.383 121.589 121.223 -0.030 0.000 2.410 118 L HA 0.372 4.710 4.340 -0.002 0.000 0.273 118 L C -0.079 176.697 176.870 -0.158 0.000 1.152 118 L CA 0.205 55.035 54.840 -0.018 0.000 0.855 118 L CB 0.540 42.623 42.059 0.040 0.000 1.129 118 L HN 0.224 nan 8.230 nan 0.000 0.463 119 I N 2.907 123.431 120.570 -0.077 0.000 2.569 119 I HA 0.356 4.524 4.170 -0.002 0.000 0.290 119 I C -1.034 175.152 176.117 0.116 0.000 1.088 119 I CA -0.533 60.681 61.300 -0.144 0.000 1.047 119 I CB 2.212 40.188 38.000 -0.039 0.000 1.237 119 I HN 0.248 nan 8.210 nan 0.000 0.421 120 F N 3.832 123.765 119.950 -0.030 0.000 2.436 120 F HA 0.708 5.234 4.527 -0.003 0.000 0.340 120 F C 0.710 176.520 175.800 0.016 0.000 1.113 120 F CA -1.394 56.585 58.000 -0.036 0.000 1.022 120 F CB 1.310 40.252 39.000 -0.097 0.000 1.128 120 F HN 0.402 nan 8.300 nan 0.000 0.466 121 A N 2.728 125.672 122.820 0.206 0.000 2.272 121 A HA 0.547 4.866 4.320 -0.002 0.000 0.275 121 A C -0.236 177.427 177.584 0.131 0.000 1.096 121 A CA -0.475 51.641 52.037 0.132 0.000 0.822 121 A CB 0.586 19.630 19.000 0.073 0.000 1.088 121 A HN 0.789 nan 8.150 nan 0.000 0.495 122 N N 0.110 118.872 118.700 0.103 0.000 2.336 122 N HA 0.613 5.352 4.740 -0.002 0.000 0.290 122 N C -1.913 173.646 175.510 0.082 0.000 1.058 122 N CA -0.240 52.886 53.050 0.126 0.000 0.865 122 N CB 1.350 39.950 38.487 0.188 0.000 1.581 122 N HN 0.605 nan 8.380 nan 0.000 0.480 123 L N 0.789 122.039 121.223 0.046 0.000 2.540 123 L HA 0.540 4.879 4.340 -0.002 0.000 0.256 123 L C 0.684 177.317 176.870 -0.394 0.000 1.001 123 L CA -1.056 53.750 54.840 -0.056 0.000 0.843 123 L CB 2.011 44.026 42.059 -0.072 0.000 1.436 123 L HN 0.565 nan 8.230 nan 0.000 0.410 124 G N -0.504 108.032 108.800 -0.441 0.000 2.537 124 G HA2 0.282 4.241 3.960 -0.002 0.000 0.273 124 G HA3 0.282 4.241 3.960 -0.002 0.000 0.273 124 G C 0.906 175.580 174.900 -0.376 0.000 1.189 124 G CA 0.285 44.935 45.100 -0.749 0.000 0.881 124 G HN 0.751 nan 8.290 nan 0.000 0.535 125 S N -0.848 114.682 115.700 -0.283 0.000 2.595 125 S HA -0.104 4.364 4.470 -0.002 0.000 0.235 125 S C 1.624 176.182 174.600 -0.070 0.000 0.974 125 S CA 1.374 59.493 58.200 -0.134 0.000 0.942 125 S CB -0.107 63.048 63.200 -0.075 0.000 0.766 125 S HN 0.772 nan 8.310 nan 0.000 0.536 126 E N 1.914 122.078 120.200 -0.060 0.000 2.250 126 E HA 0.213 4.562 4.350 -0.002 0.000 0.192 126 E C 0.953 177.535 176.600 -0.031 0.000 0.986 126 E CA 0.529 56.917 56.400 -0.020 0.000 0.849 126 E CB -0.745 28.957 29.700 0.004 0.000 0.797 126 E HN 0.558 nan 8.360 nan 0.000 0.482 127 A N 2.111 124.899 122.820 -0.054 0.000 2.613 127 A HA 0.095 4.413 4.320 -0.002 0.000 0.230 127 A C 0.662 178.224 177.584 -0.036 0.000 1.051 127 A CA 0.863 52.871 52.037 -0.048 0.000 0.754 127 A CB -0.238 18.722 19.000 -0.066 0.000 0.979 127 A HN 0.454 nan 8.150 nan 0.000 0.510 128 T N -0.929 113.608 114.554 -0.029 0.000 2.928 128 T HA 0.586 4.935 4.350 -0.002 0.000 0.284 128 T C 1.276 175.962 174.700 -0.023 0.000 1.008 128 T CA -0.113 61.974 62.100 -0.022 0.000 1.057 128 T CB 1.522 70.379 68.868 -0.017 0.000 1.018 128 T HN 1.505 nan 8.240 nan 0.000 0.493 129 A N 1.960 124.768 122.820 -0.020 0.000 1.940 129 A HA -0.037 4.281 4.320 -0.002 0.000 0.221 129 A C 2.602 180.176 177.584 -0.017 0.000 1.190 129 A CA 2.414 54.440 52.037 -0.018 0.000 0.647 129 A CB -1.582 17.410 19.000 -0.014 0.000 0.821 129 A HN 1.336 nan 8.150 nan 0.000 0.457 130 A N -1.086 121.725 122.820 -0.015 0.000 1.902 130 A HA -0.230 4.088 4.320 -0.002 0.000 0.217 130 A C 2.131 179.705 177.584 -0.017 0.000 1.181 130 A CA 1.761 53.790 52.037 -0.014 0.000 0.623 130 A CB -0.590 18.403 19.000 -0.012 0.000 0.818 130 A HN 0.682 nan 8.150 nan 0.000 0.443 131 Q N -0.685 119.102 119.800 -0.021 0.000 2.084 131 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 131 Q C 2.467 178.449 176.000 -0.029 0.000 0.978 131 Q CA 1.346 57.133 55.803 -0.027 0.000 0.844 131 Q CB -0.419 28.301 28.738 -0.030 0.000 0.898 131 Q HN 0.684 nan 8.270 nan 0.000 0.426 132 A N 1.647 124.450 122.820 -0.029 0.000 1.883 132 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 132 A C 2.028 179.600 177.584 -0.020 0.000 1.186 132 A CA 1.844 53.864 52.037 -0.028 0.000 0.624 132 A CB -0.524 18.458 19.000 -0.029 0.000 0.822 132 A HN 0.232 nan 8.150 nan 0.000 0.444 133 K N -0.536 119.854 120.400 -0.017 0.000 2.057 133 K HA -0.195 4.123 4.320 -0.002 0.000 0.207 133 K C 2.121 178.716 176.600 -0.009 0.000 1.049 133 K CA 1.666 57.947 56.287 -0.011 0.000 0.931 133 K CB -0.186 32.308 32.500 -0.009 0.000 0.714 133 K HN 0.632 nan 8.250 nan 0.000 0.440 134 E N -0.249 119.943 120.200 -0.013 0.000 2.110 134 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 134 E C 1.752 178.341 176.600 -0.018 0.000 0.988 134 E CA 0.937 57.329 56.400 -0.014 0.000 0.804 134 E CB -0.059 29.631 29.700 -0.017 0.000 0.745 134 E HN 0.431 nan 8.360 nan 0.000 0.458 135 A N 0.424 123.228 122.820 -0.027 0.000 1.902 135 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 135 A C 2.381 179.959 177.584 -0.009 0.000 1.181 135 A CA 1.323 53.337 52.037 -0.037 0.000 0.623 135 A CB -0.611 18.361 19.000 -0.046 0.000 0.818 135 A HN 0.205 nan 8.150 nan 0.000 0.443 136 V N 0.297 120.211 119.914 0.000 0.000 2.343 136 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 136 V C 2.367 178.473 176.094 0.020 0.000 1.051 136 V CA 2.325 64.635 62.300 0.016 0.000 1.036 136 V CB -0.907 30.922 31.823 0.010 0.000 0.654 136 V HN 0.651 nan 8.190 nan 0.000 0.451 137 E N -0.465 119.742 120.200 0.012 0.000 2.150 137 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 137 E C 2.136 178.749 176.600 0.021 0.000 0.985 137 E CA 1.272 57.681 56.400 0.015 0.000 0.814 137 E CB -0.231 29.474 29.700 0.009 0.000 0.752 137 E HN 0.573 nan 8.360 nan 0.000 0.466 138 M N 1.070 120.681 119.600 0.019 0.000 2.106 138 M HA -0.166 4.313 4.480 -0.002 0.000 0.259 138 M C 1.976 178.308 176.300 0.053 0.000 1.068 138 M CA 1.745 57.064 55.300 0.031 0.000 1.100 138 M CB -0.014 32.596 32.600 0.016 0.000 1.351 138 M HN 0.174 nan 8.290 nan 0.000 0.404 139 I N -4.124 116.479 120.570 0.057 0.000 4.025 139 I HA 0.421 4.590 4.170 -0.002 0.000 0.336 139 I C 0.862 177.008 176.117 0.048 0.000 1.390 139 I CA 0.235 61.575 61.300 0.066 0.000 1.099 139 I CB -0.257 37.799 38.000 0.093 0.000 1.049 139 I HN 0.395 nan 8.210 nan 0.000 0.394 140 G N 2.516 111.340 108.800 0.040 0.000 2.314 140 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.292 140 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.292 140 G C 0.425 175.352 174.900 0.044 0.000 1.059 140 G CA 0.179 45.300 45.100 0.035 0.000 0.982 140 G HN 0.959 nan 8.290 nan 0.000 0.505 141 A N -0.616 122.236 122.820 0.054 0.000 2.520 141 A HA 0.502 4.821 4.320 -0.002 0.000 0.235 141 A C 1.124 178.757 177.584 0.081 0.000 1.065 141 A CA 0.931 53.017 52.037 0.081 0.000 0.764 141 A CB 0.198 19.250 19.000 0.087 0.000 1.002 141 A HN 0.682 nan 8.150 nan 0.000 0.502 142 N N 0.142 118.920 118.700 0.131 0.000 2.299 142 N HA 0.429 5.168 4.740 -0.002 0.000 0.187 142 N C -0.062 175.485 175.510 0.062 0.000 1.099 142 N CA 0.751 53.867 53.050 0.109 0.000 0.867 142 N CB 0.534 39.111 38.487 0.151 0.000 0.974 142 N HN 0.872 nan 8.380 nan 0.000 0.477 143 A N 0.161 123.018 122.820 0.062 0.000 2.586 143 A HA 0.613 4.932 4.320 -0.002 0.000 0.291 143 A C -2.346 175.206 177.584 -0.053 0.000 1.062 143 A CA -0.640 51.322 52.037 -0.124 0.000 0.666 143 A CB 0.906 19.583 19.000 -0.539 0.000 1.281 143 A HN 0.027 nan 8.150 nan 0.000 0.421 144 L N 0.243 121.406 121.223 -0.100 0.000 2.385 144 L HA 0.645 4.984 4.340 -0.002 0.000 0.273 144 L C -0.528 176.309 176.870 -0.055 0.000 0.990 144 L CA 0.010 54.830 54.840 -0.034 0.000 0.821 144 L CB 1.848 43.893 42.059 -0.025 0.000 1.279 144 L HN 0.769 nan 8.230 nan 0.000 0.412 145 Q N 4.868 124.674 119.800 0.011 0.000 2.271 145 Q HA 0.587 4.926 4.340 -0.002 0.000 0.258 145 Q C -1.148 174.866 176.000 0.023 0.000 0.936 145 Q CA -0.581 55.238 55.803 0.027 0.000 0.909 145 Q CB 2.254 31.061 28.738 0.115 0.000 1.253 145 Q HN 0.490 nan 8.270 nan 0.000 0.440 146 I N 4.395 124.960 120.570 -0.010 0.000 2.411 146 I HA 0.163 4.332 4.170 -0.002 0.000 0.284 146 I C -0.145 175.946 176.117 -0.043 0.000 1.012 146 I CA -0.598 60.653 61.300 -0.081 0.000 1.119 146 I CB 0.919 38.867 38.000 -0.087 0.000 1.261 146 I HN 0.706 nan 8.210 nan 0.000 0.448 147 H N 6.530 125.607 119.070 0.010 0.000 2.502 147 H HA 0.642 5.197 4.556 -0.002 0.000 0.327 147 H C -1.156 174.174 175.328 0.004 0.000 1.099 147 H CA -0.693 55.361 56.048 0.010 0.000 1.323 147 H CB 2.111 31.884 29.762 0.018 0.000 1.450 147 H HN 0.410 nan 8.280 nan 0.000 0.502 148 L N 2.264 123.558 121.223 0.118 0.000 2.332 148 L HA 0.316 4.655 4.340 -0.002 0.000 0.269 148 L C 0.671 177.595 176.870 0.090 0.000 1.016 148 L CA -0.702 54.179 54.840 0.068 0.000 0.809 148 L CB 1.257 43.337 42.059 0.034 0.000 1.280 148 L HN 0.765 nan 8.230 nan 0.000 0.447 149 N N 0.152 118.887 118.700 0.059 0.000 3.772 149 N HA -0.044 4.695 4.740 -0.002 0.000 0.117 149 N C 0.083 175.591 175.510 -0.003 0.000 0.953 149 N CA 0.100 53.179 53.050 0.049 0.000 2.713 149 N CB 0.270 38.782 38.487 0.041 0.000 1.451 149 N HN 0.276 nan 8.380 nan 0.000 0.774 150 V N 0.758 120.647 119.914 -0.040 0.000 2.828 150 V HA -0.225 3.893 4.120 -0.002 0.000 0.260 150 V C 2.564 178.532 176.094 -0.210 0.000 1.101 150 V CA 1.281 63.501 62.300 -0.133 0.000 1.123 150 V CB -0.665 31.061 31.823 -0.162 0.000 0.704 150 V HN 0.533 nan 8.190 nan 0.000 0.493 151 I N 0.141 120.600 120.570 -0.185 0.000 2.179 151 I HA -0.248 3.920 4.170 -0.002 0.000 0.242 151 I C 2.379 178.339 176.117 -0.262 0.000 1.088 151 I CA 1.666 62.761 61.300 -0.341 0.000 1.357 151 I CB -1.699 36.083 38.000 -0.362 0.000 1.051 151 I HN 0.357 nan 8.210 nan 0.000 0.409 152 Q N 1.050 120.779 119.800 -0.119 0.000 2.172 152 Q HA -0.136 4.203 4.340 -0.002 0.000 0.200 152 Q C 1.404 177.380 176.000 -0.040 0.000 0.964 152 Q CA 1.036 56.798 55.803 -0.069 0.000 0.855 152 Q CB -0.126 28.596 28.738 -0.027 0.000 0.918 152 Q HN 0.634 nan 8.270 nan 0.000 0.444 153 E N 0.363 120.537 120.200 -0.042 0.000 2.382 153 E HA 0.118 4.467 4.350 -0.002 0.000 0.190 153 E C 0.112 176.725 176.600 0.023 0.000 1.125 153 E CA 0.118 56.539 56.400 0.034 0.000 0.929 153 E CB 0.149 29.887 29.700 0.063 0.000 1.053 153 E HN 0.268 nan 8.360 nan 0.000 0.475 164 S N 0.341 116.193 115.700 0.253 0.000 2.566 164 S HA 0.373 4.842 4.470 -0.002 0.000 0.280 164 S C 0.982 175.637 174.600 0.090 0.000 1.343 164 S CA 0.864 59.139 58.200 0.125 0.000 1.036 164 S CB 0.359 63.621 63.200 0.104 0.000 0.866 164 S HN 1.533 nan 8.310 nan 0.000 0.526 165 G N 1.176 110.008 108.800 0.054 0.000 2.363 165 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.238 165 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.238 165 G C 1.159 176.075 174.900 0.028 0.000 1.062 165 G CA 0.550 45.672 45.100 0.036 0.000 0.629 165 G HN 1.202 nan 8.290 nan 0.000 0.514 166 A N 0.345 123.187 122.820 0.037 0.000 1.900 166 A HA -0.118 4.201 4.320 -0.002 0.000 0.225 166 A C 2.462 180.047 177.584 0.003 0.000 1.414 166 A CA 3.225 55.274 52.037 0.020 0.000 0.702 166 A CB -0.688 18.324 19.000 0.020 0.000 0.845 166 A HN 1.544 nan 8.150 nan 0.000 0.478 167 L N -0.847 120.378 121.223 0.003 0.000 2.012 167 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 167 L C 2.265 179.132 176.870 -0.005 0.000 1.073 167 L CA 2.589 57.426 54.840 -0.006 0.000 0.748 167 L CB -0.532 41.525 42.059 -0.002 0.000 0.891 167 L HN 0.301 nan 8.230 nan 0.000 0.431 168 K N -0.227 120.174 120.400 0.003 0.000 2.209 168 K HA -0.170 4.148 4.320 -0.002 0.000 0.204 168 K C 2.356 178.954 176.600 -0.003 0.000 1.048 168 K CA 1.173 57.461 56.287 0.002 0.000 0.940 168 K CB -0.168 32.336 32.500 0.007 0.000 0.729 168 K HN 0.365 nan 8.250 nan 0.000 0.451 169 R N 0.070 120.567 120.500 -0.004 0.000 2.093 169 R HA 0.077 4.415 4.340 -0.002 0.000 0.224 169 R C 2.342 178.632 176.300 -0.018 0.000 1.101 169 R CA 0.672 56.767 56.100 -0.009 0.000 0.979 169 R CB -0.030 30.266 30.300 -0.008 0.000 0.877 169 R HN 0.106 nan 8.270 nan 0.000 0.441 170 I N 0.526 121.083 120.570 -0.021 0.000 2.202 170 I HA -0.252 3.916 4.170 -0.002 0.000 0.242 170 I C 2.438 178.541 176.117 -0.023 0.000 1.091 170 I CA 1.319 62.602 61.300 -0.029 0.000 1.368 170 I CB -0.350 37.629 38.000 -0.035 0.000 1.058 170 I HN 0.357 nan 8.210 nan 0.000 0.410 171 E N 1.019 121.210 120.200 -0.016 0.000 2.049 171 E HA -0.314 4.035 4.350 -0.002 0.000 0.198 171 E C 2.172 178.766 176.600 -0.010 0.000 1.007 171 E CA 1.765 58.159 56.400 -0.010 0.000 0.809 171 E CB -0.049 29.649 29.700 -0.004 0.000 0.749 171 E HN 0.514 nan 8.360 nan 0.000 0.450 172 Q N 0.147 119.941 119.800 -0.010 0.000 2.061 172 Q HA -0.197 4.141 4.340 -0.002 0.000 0.204 172 Q C 2.459 178.451 176.000 -0.013 0.000 0.984 172 Q CA 1.745 57.542 55.803 -0.010 0.000 0.846 172 Q CB -0.271 28.462 28.738 -0.009 0.000 0.902 172 Q HN 0.446 nan 8.270 nan 0.000 0.421 173 I N 0.332 120.891 120.570 -0.018 0.000 2.151 173 I HA -0.362 3.807 4.170 -0.002 0.000 0.243 173 I C 2.432 178.537 176.117 -0.021 0.000 1.080 173 I CA 0.926 62.212 61.300 -0.023 0.000 1.339 173 I CB -0.353 37.629 38.000 -0.031 0.000 1.039 173 I HN 0.344 nan 8.210 nan 0.000 0.409 174 C N -0.113 119.175 119.300 -0.021 0.000 2.425 174 C HA -0.120 4.339 4.460 -0.002 0.000 0.277 174 C C 3.172 178.153 174.990 -0.014 0.000 1.280 174 C CA 1.218 60.224 59.018 -0.019 0.000 1.744 174 C CB -0.884 26.847 27.740 -0.015 0.000 1.989 174 C HN 0.500 nan 8.230 nan 0.000 0.491 175 S N 0.258 115.951 115.700 -0.011 0.000 2.371 175 S HA -0.131 4.338 4.470 -0.002 0.000 0.224 175 S C 1.963 176.557 174.600 -0.009 0.000 1.029 175 S CA 1.162 59.358 58.200 -0.008 0.000 0.978 175 S CB -0.308 62.889 63.200 -0.005 0.000 0.833 175 S HN 0.548 nan 8.310 nan 0.000 0.466 176 R N 1.915 122.409 120.500 -0.010 0.000 2.075 176 R HA -0.022 4.316 4.340 -0.002 0.000 0.232 176 R C 0.725 177.019 176.300 -0.010 0.000 1.126 176 R CA 0.918 57.012 56.100 -0.010 0.000 0.963 176 R CB -0.647 29.646 30.300 -0.011 0.000 0.858 176 R HN 0.393 nan 8.270 nan 0.000 0.435 177 V N -0.998 118.908 119.914 -0.013 0.000 2.567 177 V HA 0.328 4.447 4.120 -0.002 0.000 0.289 177 V C 0.602 176.688 176.094 -0.013 0.000 1.049 177 V CA -0.142 62.150 62.300 -0.013 0.000 0.969 177 V CB 1.986 33.799 31.823 -0.016 0.000 0.995 177 V HN 0.232 nan 8.190 nan 0.000 0.471 178 S N 2.914 118.607 115.700 -0.010 0.000 2.406 178 S HA 0.053 4.521 4.470 -0.002 0.000 0.224 178 S C 0.960 175.552 174.600 -0.015 0.000 1.030 178 S CA 0.829 59.023 58.200 -0.010 0.000 0.958 178 S CB -0.305 62.892 63.200 -0.005 0.000 0.811 178 S HN 1.302 nan 8.310 nan 0.000 0.489 179 V N 1.583 121.487 119.914 -0.016 0.000 3.096 179 V HA 0.305 4.423 4.120 -0.002 0.000 0.306 179 V C -2.445 173.623 176.094 -0.044 0.000 1.088 179 V CA -2.267 60.018 62.300 -0.025 0.000 1.129 179 V CB -0.473 31.339 31.823 -0.017 0.000 1.014 179 V HN 0.082 nan 8.190 nan 0.000 0.486 180 P HA 0.186 nan 4.420 nan 0.000 0.268 180 P C -0.662 176.572 177.300 -0.109 0.000 1.205 180 P CA -0.004 63.045 63.100 -0.085 0.000 0.771 180 P CB 1.038 32.672 31.700 -0.111 0.000 0.858 181 V N 5.063 124.925 119.914 -0.086 0.000 2.417 181 V HA 0.323 4.442 4.120 -0.002 0.000 0.291 181 V C 0.537 176.576 176.094 -0.091 0.000 1.024 181 V CA -0.563 61.686 62.300 -0.085 0.000 0.861 181 V CB 1.216 33.007 31.823 -0.054 0.000 0.985 181 V HN 0.370 nan 8.190 nan 0.000 0.436 182 I N 5.498 125.997 120.570 -0.118 0.000 2.328 182 I HA 0.355 4.524 4.170 -0.002 0.000 0.287 182 I C -0.308 175.774 176.117 -0.058 0.000 1.012 182 I CA -0.720 60.519 61.300 -0.103 0.000 1.195 182 I CB 1.728 39.627 38.000 -0.169 0.000 1.350 182 I HN 0.247 nan 8.210 nan 0.000 0.464 183 V N 6.929 126.810 119.914 -0.054 0.000 2.408 183 V HA 0.157 4.276 4.120 -0.002 0.000 0.267 183 V C 0.378 176.463 176.094 -0.015 0.000 1.047 183 V CA -0.472 61.802 62.300 -0.043 0.000 0.937 183 V CB 0.971 32.749 31.823 -0.076 0.000 0.999 183 V HN 0.639 nan 8.190 nan 0.000 0.472 184 K N 4.531 124.951 120.400 0.032 0.000 2.234 184 K HA 0.314 4.633 4.320 -0.002 0.000 0.277 184 K C -0.218 176.421 176.600 0.066 0.000 1.038 184 K CA -0.550 55.776 56.287 0.065 0.000 0.888 184 K CB 0.923 33.493 32.500 0.116 0.000 1.091 184 K HN 0.585 nan 8.250 nan 0.000 0.467 185 E N 3.003 123.228 120.200 0.042 0.000 2.266 185 E HA 0.190 4.539 4.350 -0.002 0.000 0.277 185 E C -1.122 175.493 176.600 0.026 0.000 1.018 185 E CA -0.591 55.834 56.400 0.042 0.000 0.840 185 E CB 1.729 31.453 29.700 0.040 0.000 1.082 185 E HN 0.370 nan 8.360 nan 0.000 0.395 186 V N 3.100 123.018 119.914 0.005 0.000 2.313 186 V HA 0.393 4.511 4.120 -0.002 0.000 0.278 186 V C 1.230 177.211 176.094 -0.188 0.000 1.017 186 V CA 0.137 62.396 62.300 -0.068 0.000 0.823 186 V CB 0.691 32.469 31.823 -0.075 0.000 1.010 186 V HN 0.951 nan 8.190 nan 0.000 0.443 187 G N 4.131 112.817 108.800 -0.189 0.000 2.480 187 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.246 187 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.246 187 G C 0.607 175.336 174.900 -0.285 0.000 1.073 187 G CA 1.050 45.964 45.100 -0.310 0.000 0.643 187 G HN 0.633 nan 8.290 nan 0.000 0.525 188 F N 2.379 122.351 119.950 0.037 0.000 2.727 188 F HA 0.429 4.954 4.527 -0.004 0.000 0.302 188 F C 1.870 177.696 175.800 0.044 0.000 1.097 188 F CA 0.603 58.655 58.000 0.087 0.000 1.330 188 F CB 0.503 39.603 39.000 0.166 0.000 1.084 188 F HN 0.790 nan 8.300 nan 0.000 0.578 189 G N 1.624 110.509 108.800 0.141 0.000 2.782 189 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.228 189 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.228 189 G C -0.883 174.065 174.900 0.081 0.000 1.372 189 G CA -0.338 44.800 45.100 0.064 0.000 0.862 189 G HN 0.165 nan 8.290 nan 0.000 0.547 190 M N 0.464 120.094 119.600 0.050 0.000 2.322 190 M HA 0.549 5.028 4.480 -0.002 0.000 0.285 190 M C 0.354 176.699 176.300 0.075 0.000 1.119 190 M CA -0.144 55.190 55.300 0.057 0.000 0.953 190 M CB 1.928 34.542 32.600 0.022 0.000 1.701 190 M HN 1.689 nan 8.290 nan 0.000 0.479 191 S N 3.355 119.115 115.700 0.100 0.000 2.652 191 S HA 0.403 4.872 4.470 -0.002 0.000 0.270 191 S C 0.826 175.511 174.600 0.141 0.000 1.243 191 S CA -0.479 57.807 58.200 0.144 0.000 0.999 191 S CB 1.304 64.596 63.200 0.153 0.000 0.973 191 S HN 0.895 nan 8.310 nan 0.000 0.544 192 K N 0.547 121.060 120.400 0.187 0.000 2.147 192 K HA -0.091 4.227 4.320 -0.002 0.000 0.205 192 K C 2.031 178.796 176.600 0.274 0.000 1.049 192 K CA 1.375 57.826 56.287 0.273 0.000 0.936 192 K CB -0.861 31.791 32.500 0.254 0.000 0.722 192 K HN 0.613 nan 8.250 nan 0.000 0.446 193 A N 1.918 124.841 122.820 0.171 0.000 1.873 193 A HA -0.106 4.213 4.320 -0.002 0.000 0.215 193 A C 2.333 179.968 177.584 0.084 0.000 1.186 193 A CA 1.832 53.951 52.037 0.137 0.000 0.616 193 A CB -0.667 18.389 19.000 0.093 0.000 0.823 193 A HN 0.342 nan 8.150 nan 0.000 0.442 194 S N -0.003 115.726 115.700 0.048 0.000 2.356 194 S HA -0.044 4.425 4.470 -0.002 0.000 0.223 194 S C 2.337 176.875 174.600 -0.104 0.000 1.032 194 S CA 1.206 59.401 58.200 -0.008 0.000 1.005 194 S CB -0.547 62.656 63.200 0.005 0.000 0.867 194 S HN 0.800 nan 8.310 nan 0.000 0.449 195 A N 1.578 124.313 122.820 -0.140 0.000 1.908 195 A HA -0.014 4.304 4.320 -0.002 0.000 0.218 195 A C 2.346 179.565 177.584 -0.608 0.000 1.181 195 A CA 1.879 53.664 52.037 -0.421 0.000 0.627 195 A CB -1.491 17.317 19.000 -0.320 0.000 0.818 195 A HN 0.531 nan 8.150 nan 0.000 0.445 196 G N -0.627 108.000 108.800 -0.288 0.000 2.422 196 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 196 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 196 G C 1.683 176.549 174.900 -0.056 0.000 1.146 196 G CA 1.095 46.102 45.100 -0.155 0.000 0.769 196 G HN 0.584 nan 8.290 nan 0.000 0.547 197 K N -0.229 120.139 120.400 -0.053 0.000 2.057 197 K HA 0.118 4.437 4.320 -0.002 0.000 0.206 197 K C 2.496 179.052 176.600 -0.073 0.000 1.050 197 K CA 0.621 56.890 56.287 -0.029 0.000 0.935 197 K CB -0.259 32.231 32.500 -0.017 0.000 0.715 197 K HN 0.260 nan 8.250 nan 0.000 0.439 198 L N -0.210 120.909 121.223 -0.174 0.000 2.083 198 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 198 L C 2.253 179.042 176.870 -0.135 0.000 1.083 198 L CA 1.386 56.112 54.840 -0.190 0.000 0.752 198 L CB -0.491 41.395 42.059 -0.289 0.000 0.899 198 L HN 0.239 nan 8.230 nan 0.000 0.433 199 Y N -0.064 120.139 120.300 -0.161 0.000 2.181 199 Y HA -0.235 4.314 4.550 -0.002 0.000 0.288 199 Y C 2.729 178.573 175.900 -0.093 0.000 1.146 199 Y CA 0.708 58.706 58.100 -0.169 0.000 1.164 199 Y CB 0.018 38.288 38.460 -0.317 0.000 0.982 199 Y HN 0.169 nan 8.280 nan 0.000 0.515 200 E N -0.006 120.251 120.200 0.095 0.000 2.204 200 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 200 E C 2.224 178.848 176.600 0.039 0.000 0.990 200 E CA 0.750 57.190 56.400 0.066 0.000 0.821 200 E CB -0.106 29.631 29.700 0.062 0.000 0.750 200 E HN 0.448 nan 8.360 nan 0.000 0.477 201 A N -0.029 122.804 122.820 0.022 0.000 2.119 201 A HA 0.067 4.386 4.320 -0.002 0.000 0.217 201 A C 1.774 179.365 177.584 0.011 0.000 1.153 201 A CA 1.389 53.430 52.037 0.008 0.000 0.692 201 A CB -0.053 18.939 19.000 -0.012 0.000 0.799 201 A HN 0.364 nan 8.150 nan 0.000 0.458 202 G N -2.718 106.099 108.800 0.028 0.000 2.205 202 G HA2 0.211 4.169 3.960 -0.002 0.000 0.180 202 G HA3 0.211 4.169 3.960 -0.002 0.000 0.180 202 G C 0.331 175.250 174.900 0.031 0.000 1.004 202 G CA 0.040 45.156 45.100 0.026 0.000 0.670 202 G HN 1.463 nan 8.290 nan 0.000 0.496 203 A N 0.485 123.332 122.820 0.044 0.000 2.520 203 A HA 0.722 5.041 4.320 -0.002 0.000 0.245 203 A C 1.684 179.333 177.584 0.108 0.000 1.072 203 A CA 1.193 53.254 52.037 0.040 0.000 0.761 203 A CB 0.584 19.575 19.000 -0.016 0.000 1.004 203 A HN 1.735 nan 8.150 nan 0.000 0.499 204 A N 2.233 125.077 122.820 0.040 0.000 2.014 204 A HA 0.467 4.786 4.320 -0.002 0.000 0.218 204 A C 1.167 178.802 177.584 0.085 0.000 1.163 204 A CA 1.735 53.787 52.037 0.025 0.000 0.652 204 A CB -0.295 18.682 19.000 -0.038 0.000 0.808 204 A HN 2.335 nan 8.150 nan 0.000 0.449 205 A N -1.797 121.088 122.820 0.109 0.000 2.601 205 A HA 0.553 4.872 4.320 -0.002 0.000 0.291 205 A C -0.892 176.724 177.584 0.054 0.000 1.075 205 A CA 0.100 52.233 52.037 0.160 0.000 0.671 205 A CB 0.476 19.503 19.000 0.045 0.000 1.277 205 A HN 1.337 nan 8.150 nan 0.000 0.417 206 V N -0.936 118.997 119.914 0.031 0.000 2.604 206 V HA 0.764 4.883 4.120 -0.002 0.000 0.305 206 V C -0.940 175.161 176.094 0.011 0.000 1.043 206 V CA -0.600 61.662 62.300 -0.063 0.000 0.888 206 V CB 1.892 33.592 31.823 -0.205 0.000 0.995 206 V HN 0.829 nan 8.190 nan 0.000 0.429 207 D N 4.879 125.292 120.400 0.021 0.000 2.412 207 D HA 0.319 4.957 4.640 -0.002 0.000 0.224 207 D C -0.353 175.980 176.300 0.054 0.000 1.093 207 D CA -0.423 53.619 54.000 0.071 0.000 0.850 207 D CB 1.240 42.106 40.800 0.110 0.000 1.046 207 D HN 0.491 nan 8.370 nan 0.000 0.507 208 I N 3.377 123.978 120.570 0.051 0.000 2.379 208 I HA 0.202 4.371 4.170 -0.002 0.000 0.290 208 I C 1.571 177.701 176.117 0.022 0.000 1.063 208 I CA -0.171 61.148 61.300 0.032 0.000 1.351 208 I CB 0.670 38.688 38.000 0.031 0.000 1.410 208 I HN 0.530 nan 8.210 nan 0.000 0.505 209 G N 4.892 113.697 108.800 0.007 0.000 3.377 209 G HA2 0.283 4.242 3.960 -0.002 0.000 0.257 209 G HA3 0.283 4.242 3.960 -0.002 0.000 0.257 209 G C 0.717 175.592 174.900 -0.042 0.000 1.038 209 G CA -0.013 45.076 45.100 -0.018 0.000 0.809 209 G HN 0.726 nan 8.290 nan 0.000 0.526 227 Q N 1.017 120.655 119.800 -0.269 0.000 2.302 227 Q HA 0.235 4.574 4.340 -0.002 0.000 0.202 227 Q C 1.710 177.485 176.000 -0.374 0.000 0.936 227 Q CA 0.855 56.385 55.803 -0.454 0.000 0.886 227 Q CB 0.155 28.917 28.738 0.040 0.000 0.986 227 Q HN 0.323 nan 8.270 nan 0.000 0.487 228 I N 0.721 121.231 120.570 -0.099 0.000 2.399 228 I HA -0.327 3.841 4.170 -0.002 0.000 0.254 228 I C 1.940 178.042 176.117 -0.025 0.000 1.146 228 I CA 1.365 62.711 61.300 0.076 0.000 1.412 228 I CB -0.659 37.375 38.000 0.056 0.000 1.076 228 I HN 0.201 nan 8.210 nan 0.000 0.432 229 S N 0.922 116.464 115.700 -0.262 0.000 2.419 229 S HA -0.138 4.330 4.470 -0.002 0.000 0.233 229 S C 1.849 176.328 174.600 -0.201 0.000 1.016 229 S CA 0.931 58.991 58.200 -0.233 0.000 0.974 229 S CB -1.037 61.983 63.200 -0.300 0.000 0.786 229 S HN 0.507 nan 8.310 nan 0.000 0.492 230 F N 0.642 120.414 119.950 -0.296 0.000 2.293 230 F HA 0.133 4.659 4.527 -0.003 0.000 0.300 230 F C 0.948 176.348 175.800 -0.667 0.000 1.086 230 F CA 0.383 58.030 58.000 -0.590 0.000 1.375 230 F CB -0.263 38.112 39.000 -1.041 0.000 1.045 230 F HN 0.204 nan 8.300 nan 0.000 0.516 231 F N -0.650 119.384 119.950 0.141 0.000 2.750 231 F HA 0.204 4.729 4.527 -0.003 0.000 0.297 231 F C 0.949 176.902 175.800 0.255 0.000 1.138 231 F CA -0.471 57.605 58.000 0.126 0.000 1.346 231 F CB -0.783 38.124 39.000 -0.155 0.000 0.965 231 F HN -0.177 nan 8.300 nan 0.000 0.514 232 N N -0.056 118.808 118.700 0.274 0.000 2.216 232 N HA -0.096 4.643 4.740 -0.002 0.000 0.183 232 N C 1.081 176.734 175.510 0.239 0.000 1.017 232 N CA 1.107 54.291 53.050 0.224 0.000 0.861 232 N CB -0.006 38.557 38.487 0.127 0.000 0.986 232 N HN -0.038 nan 8.380 nan 0.000 0.428 233 S N -0.646 115.201 115.700 0.244 0.000 2.624 233 S HA 0.132 4.600 4.470 -0.002 0.000 0.246 233 S C -1.014 173.723 174.600 0.228 0.000 1.072 233 S CA -0.621 57.696 58.200 0.196 0.000 1.045 233 S CB 0.160 63.433 63.200 0.122 0.000 0.851 233 S HN 0.328 nan 8.310 nan 0.000 0.480 234 W N 2.095 123.479 121.300 0.139 0.000 2.365 234 W HA 0.556 5.214 4.660 -0.004 0.000 0.316 234 W C 0.410 176.994 176.519 0.108 0.000 1.164 234 W CA 0.636 58.029 57.345 0.079 0.000 1.204 234 W CB 0.940 30.415 29.460 0.026 0.000 1.213 234 W HN 0.465 nan 8.180 nan 0.000 0.539 235 G N 3.978 112.675 108.800 -0.172 0.000 2.331 235 G HA2 0.020 3.979 3.960 -0.002 0.000 0.402 235 G HA3 0.020 3.979 3.960 -0.002 0.000 0.402 235 G C -2.066 172.717 174.900 -0.194 0.000 1.275 235 G CA -1.015 44.111 45.100 0.043 0.000 1.003 235 G HN 0.521 nan 8.290 nan 0.000 0.500 236 I N 1.149 121.611 120.570 -0.180 0.000 2.533 236 I HA 0.457 4.626 4.170 -0.002 0.000 0.290 236 I C 0.901 176.853 176.117 -0.275 0.000 1.056 236 I CA -0.705 60.325 61.300 -0.450 0.000 1.057 236 I CB 2.210 40.010 38.000 -0.333 0.000 1.240 236 I HN 0.884 nan 8.210 nan 0.000 0.423 237 S N 2.676 118.170 115.700 -0.342 0.000 2.584 237 S HA 0.112 4.580 4.470 -0.002 0.000 0.270 237 S C 1.060 175.574 174.600 -0.144 0.000 1.346 237 S CA -0.284 57.800 58.200 -0.194 0.000 1.018 237 S CB 1.103 64.190 63.200 -0.188 0.000 0.899 237 S HN 0.687 nan 8.310 nan 0.000 0.542 238 T N 2.119 116.618 114.554 -0.091 0.000 2.665 238 T HA -0.136 4.212 4.350 -0.002 0.000 0.268 238 T C 2.172 176.836 174.700 -0.060 0.000 1.035 238 T CA 1.811 63.875 62.100 -0.060 0.000 1.151 238 T CB -0.990 67.850 68.868 -0.047 0.000 0.862 238 T HN 0.836 nan 8.240 nan 0.000 0.438 239 A N 1.451 124.223 122.820 -0.080 0.000 1.877 239 A HA 0.133 4.452 4.320 -0.002 0.000 0.216 239 A C 2.674 180.212 177.584 -0.075 0.000 1.186 239 A CA 1.931 53.919 52.037 -0.082 0.000 0.620 239 A CB -1.199 17.740 19.000 -0.101 0.000 0.822 239 A HN 0.518 nan 8.150 nan 0.000 0.443 240 A N -0.463 122.286 122.820 -0.118 0.000 1.940 240 A HA -0.076 4.243 4.320 -0.002 0.000 0.219 240 A C 2.427 179.997 177.584 -0.023 0.000 1.176 240 A CA 2.161 54.130 52.037 -0.113 0.000 0.631 240 A CB -0.777 17.982 19.000 -0.402 0.000 0.814 240 A HN 0.484 nan 8.150 nan 0.000 0.446 241 S N -0.020 115.655 115.700 -0.042 0.000 2.355 241 S HA -0.061 4.407 4.470 -0.002 0.000 0.222 241 S C 1.844 176.492 174.600 0.079 0.000 1.031 241 S CA 1.343 59.561 58.200 0.030 0.000 0.993 241 S CB -0.511 62.694 63.200 0.008 0.000 0.859 241 S HN 0.504 nan 8.310 nan 0.000 0.453 242 L N 1.355 122.614 121.223 0.060 0.000 2.012 242 L HA -0.195 4.143 4.340 -0.002 0.000 0.210 242 L C 2.852 179.806 176.870 0.140 0.000 1.073 242 L CA 1.404 56.301 54.840 0.096 0.000 0.748 242 L CB -0.742 41.358 42.059 0.067 0.000 0.891 242 L HN 0.347 nan 8.230 nan 0.000 0.431 243 A N -0.682 122.210 122.820 0.120 0.000 1.902 243 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 243 A C 2.244 179.947 177.584 0.199 0.000 1.181 243 A CA 1.768 53.920 52.037 0.192 0.000 0.623 243 A CB -0.474 18.599 19.000 0.121 0.000 0.818 243 A HN 0.447 nan 8.150 nan 0.000 0.443 244 E N -0.334 119.973 120.200 0.178 0.000 2.017 244 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 244 E C 1.930 178.648 176.600 0.197 0.000 0.997 244 E CA 1.288 57.798 56.400 0.184 0.000 0.804 244 E CB -0.214 29.618 29.700 0.221 0.000 0.757 244 E HN 0.655 nan 8.360 nan 0.000 0.448 245 I N 0.637 121.343 120.570 0.227 0.000 2.208 245 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 245 I C 2.796 179.130 176.117 0.362 0.000 1.097 245 I CA 1.022 62.521 61.300 0.332 0.000 1.363 245 I CB -0.302 37.856 38.000 0.264 0.000 1.051 245 I HN 0.102 nan 8.210 nan 0.000 0.413 246 R N 0.952 121.603 120.500 0.252 0.000 2.096 246 R HA -0.193 4.146 4.340 -0.002 0.000 0.235 246 R C 2.531 178.908 176.300 0.129 0.000 1.127 246 R CA 1.830 58.054 56.100 0.208 0.000 0.968 246 R CB -0.205 30.210 30.300 0.191 0.000 0.861 246 R HN 0.445 nan 8.270 nan 0.000 0.440 247 S N 0.023 115.784 115.700 0.102 0.000 2.399 247 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 247 S C 1.447 176.001 174.600 -0.077 0.000 1.022 247 S CA 1.128 59.338 58.200 0.017 0.000 0.983 247 S CB -0.000 63.219 63.200 0.031 0.000 0.803 247 S HN 0.380 nan 8.310 nan 0.000 0.480 248 E N 0.009 120.128 120.200 -0.134 0.000 2.364 248 E HA 0.217 4.566 4.350 -0.002 0.000 0.196 248 E C -0.585 175.494 176.600 -0.868 0.000 0.990 248 E CA 0.332 56.402 56.400 -0.551 0.000 0.886 248 E CB 0.187 29.415 29.700 -0.786 0.000 0.866 248 E HN 0.713 nan 8.360 nan 0.000 0.493 249 F N 0.384 120.374 119.950 0.066 0.000 2.769 249 F HA 0.313 4.839 4.527 -0.003 0.000 0.358 249 F C -1.945 173.861 175.800 0.011 0.000 1.285 249 F CA -2.026 55.992 58.000 0.031 0.000 1.199 249 F CB 1.519 40.555 39.000 0.059 0.000 1.558 249 F HN -0.163 nan 8.300 nan 0.000 0.583 250 P HA -0.170 nan 4.420 nan 0.000 0.221 250 P C 1.265 178.595 177.300 0.050 0.000 1.145 250 P CA 1.343 64.475 63.100 0.053 0.000 0.795 250 P CB 0.408 32.110 31.700 0.004 0.000 0.775 251 A N -2.130 120.714 122.820 0.040 0.000 2.229 251 A HA 0.216 4.535 4.320 -0.002 0.000 0.211 251 A C 1.209 178.777 177.584 -0.028 0.000 1.193 251 A CA 0.137 52.178 52.037 0.006 0.000 0.879 251 A CB -0.380 18.615 19.000 -0.009 0.000 0.911 251 A HN 0.046 nan 8.150 nan 0.000 0.492 252 S N 1.086 116.750 115.700 -0.060 0.000 2.568 252 S HA 0.282 4.750 4.470 -0.002 0.000 0.282 252 S C 0.303 174.872 174.600 -0.052 0.000 1.338 252 S CA 0.127 58.191 58.200 -0.227 0.000 1.045 252 S CB 0.558 63.379 63.200 -0.631 0.000 0.873 252 S HN 0.425 nan 8.310 nan 0.000 0.516 253 T N 4.643 119.175 114.554 -0.037 0.000 2.794 253 T HA 0.398 4.747 4.350 -0.002 0.000 0.296 253 T C -0.052 174.741 174.700 0.155 0.000 0.949 253 T CA 0.065 62.204 62.100 0.064 0.000 1.101 253 T CB 0.078 68.966 68.868 0.034 0.000 0.905 253 T HN 0.410 nan 8.240 nan 0.000 0.516 254 M N 3.630 123.314 119.600 0.139 0.000 2.602 254 M HA 0.601 5.080 4.480 -0.002 0.000 0.312 254 M C -0.869 175.506 176.300 0.125 0.000 1.181 254 M CA -0.818 54.568 55.300 0.143 0.000 0.910 254 M CB 2.295 34.985 32.600 0.149 0.000 1.723 254 M HN 0.386 nan 8.290 nan 0.000 0.459 255 I N 1.004 121.647 120.570 0.123 0.000 2.730 255 I HA 0.730 4.898 4.170 -0.002 0.000 0.298 255 I C -0.745 175.452 176.117 0.133 0.000 1.089 255 I CA -0.836 60.560 61.300 0.159 0.000 1.041 255 I CB 2.385 40.512 38.000 0.211 0.000 1.235 255 I HN 0.782 nan 8.210 nan 0.000 0.423 256 A N 3.882 126.778 122.820 0.125 0.000 2.330 256 A HA 0.871 5.189 4.320 -0.002 0.000 0.313 256 A C -0.847 176.762 177.584 0.041 0.000 1.124 256 A CA -0.367 51.712 52.037 0.070 0.000 0.774 256 A CB 1.135 20.163 19.000 0.046 0.000 1.198 256 A HN 0.608 nan 8.150 nan 0.000 0.465 257 S N 0.325 116.037 115.700 0.020 0.000 2.569 257 S HA 0.896 5.365 4.470 -0.002 0.000 0.280 257 S C -0.094 174.477 174.600 -0.048 0.000 1.111 257 S CA -0.116 58.065 58.200 -0.031 0.000 0.887 257 S CB 1.781 64.994 63.200 0.021 0.000 1.095 257 S HN 2.441 nan 8.310 nan 0.000 0.476 258 G N -0.124 108.625 108.800 -0.085 0.000 3.402 258 G HA2 0.395 4.354 3.960 -0.002 0.000 0.686 258 G HA3 0.395 4.354 3.960 -0.002 0.000 0.686 258 G C 0.835 175.684 174.900 -0.085 0.000 0.983 258 G CA 0.083 45.133 45.100 -0.083 0.000 0.821 258 G HN 2.047 nan 8.290 nan 0.000 0.500 259 G N 0.860 109.602 108.800 -0.096 0.000 2.336 259 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.233 259 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.233 259 G C 0.882 175.720 174.900 -0.103 0.000 1.053 259 G CA 0.382 45.427 45.100 -0.091 0.000 0.625 259 G HN 1.816 nan 8.290 nan 0.000 0.511 260 L N 1.612 122.770 121.223 -0.109 0.000 2.780 260 L HA 0.050 4.389 4.340 -0.002 0.000 0.275 260 L C 1.840 178.618 176.870 -0.153 0.000 1.153 260 L CA 0.440 55.212 54.840 -0.113 0.000 0.993 260 L CB 0.140 42.131 42.059 -0.113 0.000 1.319 260 L HN 0.448 nan 8.230 nan 0.000 0.479 261 Q N 1.961 121.678 119.800 -0.139 0.000 2.212 261 Q HA -0.040 4.299 4.340 -0.002 0.000 0.199 261 Q C -0.150 175.717 176.000 -0.222 0.000 0.950 261 Q CA 1.078 56.773 55.803 -0.180 0.000 0.863 261 Q CB 0.285 28.946 28.738 -0.129 0.000 0.944 261 Q HN 0.926 nan 8.270 nan 0.000 0.465 262 D N -3.285 117.027 120.400 -0.147 0.000 2.970 262 D HA 0.347 4.986 4.640 -0.002 0.000 0.344 262 D C 0.000 176.271 176.300 -0.048 0.000 1.365 262 D CA -0.154 53.777 54.000 -0.115 0.000 0.910 262 D CB -0.152 40.597 40.800 -0.086 0.000 1.445 262 D HN -0.138 nan 8.370 nan 0.000 0.532 263 A N -0.421 122.392 122.820 -0.011 0.000 1.908 263 A HA -0.106 4.212 4.320 -0.002 0.000 0.218 263 A C 2.026 179.629 177.584 0.032 0.000 1.181 263 A CA 1.963 54.011 52.037 0.018 0.000 0.627 263 A CB -0.950 18.066 19.000 0.027 0.000 0.818 263 A HN 0.534 nan 8.150 nan 0.000 0.445 264 L N -0.005 121.238 121.223 0.033 0.000 2.083 264 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 264 L C 1.592 178.514 176.870 0.087 0.000 1.083 264 L CA 2.419 57.304 54.840 0.076 0.000 0.752 264 L CB -0.653 41.447 42.059 0.068 0.000 0.899 264 L HN 0.326 nan 8.230 nan 0.000 0.433 265 D N -1.091 119.327 120.400 0.029 0.000 2.144 265 D HA -0.141 4.498 4.640 -0.002 0.000 0.200 265 D C 2.348 178.665 176.300 0.029 0.000 0.978 265 D CA 1.442 55.448 54.000 0.010 0.000 0.833 265 D CB -0.148 40.631 40.800 -0.034 0.000 0.961 265 D HN 0.242 nan 8.370 nan 0.000 0.470 266 V N 1.355 121.287 119.914 0.029 0.000 2.295 266 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 266 V C 2.539 178.689 176.094 0.093 0.000 1.049 266 V CA 1.847 64.174 62.300 0.044 0.000 1.024 266 V CB -0.859 30.987 31.823 0.038 0.000 0.648 266 V HN 0.188 nan 8.190 nan 0.000 0.447 267 A N -0.102 122.792 122.820 0.123 0.000 1.917 267 A HA -0.276 4.042 4.320 -0.002 0.000 0.219 267 A C 2.287 180.075 177.584 0.340 0.000 1.182 267 A CA 2.212 54.370 52.037 0.201 0.000 0.633 267 A CB -0.450 18.656 19.000 0.177 0.000 0.819 267 A HN 0.589 nan 8.150 nan 0.000 0.448 268 K N -0.448 120.111 120.400 0.265 0.000 2.057 268 K HA 0.004 4.323 4.320 -0.002 0.000 0.206 268 K C 2.391 179.021 176.600 0.049 0.000 1.050 268 K CA 1.008 57.351 56.287 0.093 0.000 0.935 268 K CB -0.391 32.078 32.500 -0.051 0.000 0.715 268 K HN 0.422 nan 8.250 nan 0.000 0.439 269 A N 2.023 124.876 122.820 0.054 0.000 1.892 269 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 269 A C 2.202 179.839 177.584 0.088 0.000 1.188 269 A CA 1.541 53.606 52.037 0.048 0.000 0.631 269 A CB -0.759 18.267 19.000 0.043 0.000 0.822 269 A HN 0.191 nan 8.150 nan 0.000 0.447 270 I N -0.333 120.308 120.570 0.119 0.000 2.179 270 I HA -0.285 3.883 4.170 -0.002 0.000 0.242 270 I C 2.993 179.211 176.117 0.168 0.000 1.088 270 I CA 1.087 62.470 61.300 0.138 0.000 1.357 270 I CB -0.461 37.620 38.000 0.136 0.000 1.051 270 I HN 0.363 nan 8.210 nan 0.000 0.409 271 A N 0.804 123.753 122.820 0.216 0.000 1.940 271 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 271 A C 2.273 179.990 177.584 0.223 0.000 1.176 271 A CA 1.498 53.692 52.037 0.260 0.000 0.631 271 A CB -0.900 18.313 19.000 0.355 0.000 0.814 271 A HN 0.435 nan 8.150 nan 0.000 0.446 272 L N -1.918 119.375 121.223 0.118 0.000 2.551 272 L HA 0.076 4.415 4.340 -0.002 0.000 0.228 272 L C 1.765 178.772 176.870 0.228 0.000 1.153 272 L CA 0.747 55.651 54.840 0.107 0.000 0.851 272 L CB -0.014 42.014 42.059 -0.051 0.000 0.959 272 L HN 0.663 nan 8.230 nan 0.000 0.451 273 G N -1.373 107.542 108.800 0.192 0.000 2.551 273 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.186 273 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.186 273 G C 0.385 175.368 174.900 0.139 0.000 1.002 273 G CA -0.184 45.019 45.100 0.171 0.000 0.723 273 G HN 0.362 nan 8.290 nan 0.000 0.481 274 A N 0.737 123.634 122.820 0.128 0.000 2.498 274 A HA 0.648 4.967 4.320 -0.002 0.000 0.239 274 A C 1.382 179.039 177.584 0.122 0.000 1.068 274 A CA 1.306 53.416 52.037 0.122 0.000 0.766 274 A CB 0.499 19.566 19.000 0.112 0.000 1.003 274 A HN 0.882 nan 8.150 nan 0.000 0.497 275 S N -0.401 115.372 115.700 0.122 0.000 2.517 275 S HA 0.211 4.680 4.470 -0.002 0.000 0.214 275 S C 0.203 174.885 174.600 0.137 0.000 0.991 275 S CA 0.350 58.619 58.200 0.114 0.000 0.906 275 S CB -0.331 62.925 63.200 0.094 0.000 0.789 275 S HN 0.867 nan 8.310 nan 0.000 0.513 276 C N 1.459 120.861 119.300 0.170 0.000 3.307 276 C HA 0.665 5.124 4.460 -0.002 0.000 0.333 276 C C -1.240 173.897 174.990 0.246 0.000 1.291 276 C CA -0.457 58.703 59.018 0.237 0.000 1.273 276 C CB 1.159 29.085 27.740 0.310 0.000 1.580 276 C HN 0.437 nan 8.230 nan 0.000 0.481 277 T N 1.003 115.692 114.554 0.225 0.000 2.900 277 T HA 0.796 5.144 4.350 -0.002 0.000 0.295 277 T C -0.239 174.342 174.700 -0.197 0.000 1.044 277 T CA -0.139 62.009 62.100 0.078 0.000 0.995 277 T CB 1.683 70.562 68.868 0.019 0.000 1.072 277 T HN 1.420 nan 8.240 nan 0.000 0.473 278 G N 1.545 110.112 108.800 -0.388 0.000 2.417 278 G HA2 0.692 4.651 3.960 -0.002 0.000 0.334 278 G HA3 0.692 4.651 3.960 -0.002 0.000 0.334 278 G C -1.051 173.541 174.900 -0.515 0.000 1.150 278 G CA -1.045 43.462 45.100 -0.987 0.000 0.923 278 G HN 0.795 nan 8.290 nan 0.000 0.485 279 M N 0.925 120.220 119.600 -0.509 0.000 2.322 279 M HA 0.500 4.979 4.480 -0.002 0.000 0.286 279 M C 0.281 176.390 176.300 -0.318 0.000 1.111 279 M CA -0.688 54.354 55.300 -0.429 0.000 0.941 279 M CB 2.600 34.797 32.600 -0.672 0.000 1.671 279 M HN 0.675 nan 8.290 nan 0.000 0.470 280 A N 1.951 124.633 122.820 -0.229 0.000 1.949 280 A HA 0.564 4.882 4.320 -0.002 0.000 0.200 280 A C 1.618 179.159 177.584 -0.070 0.000 2.254 280 A CA 0.768 52.757 52.037 -0.081 0.000 1.206 280 A CB -1.255 17.724 19.000 -0.035 0.000 1.110 280 A HN 0.945 nan 8.150 nan 0.000 0.628 281 G N -0.517 108.245 108.800 -0.062 0.000 2.597 281 G HA2 -0.401 3.557 3.960 -0.002 0.000 0.222 281 G HA3 -0.401 3.557 3.960 -0.002 0.000 0.222 281 G C 1.514 176.418 174.900 0.006 0.000 1.135 281 G CA 1.774 46.858 45.100 -0.028 0.000 0.759 281 G HN 0.777 nan 8.290 nan 0.000 0.595 282 H N -0.963 117.991 119.070 -0.194 0.000 2.326 282 H HA -0.061 4.494 4.556 -0.001 0.000 0.301 282 H C 2.367 177.669 175.328 -0.044 0.000 1.081 282 H CA 1.224 57.161 56.048 -0.185 0.000 1.334 282 H CB -0.018 29.532 29.762 -0.353 0.000 1.385 282 H HN 0.354 nan 8.280 nan 0.000 0.504 283 F N 0.848 120.745 119.950 -0.088 0.000 2.146 283 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 283 F C 2.721 178.456 175.800 -0.109 0.000 1.096 283 F CA 0.500 58.405 58.000 -0.159 0.000 1.275 283 F CB -1.107 37.831 39.000 -0.103 0.000 1.008 283 F HN 0.170 nan 8.300 nan 0.000 0.480 284 L N 0.250 121.548 121.223 0.125 0.000 1.990 284 L HA -0.311 4.027 4.340 -0.002 0.000 0.213 284 L C 2.636 179.523 176.870 0.028 0.000 1.072 284 L CA 1.881 56.755 54.840 0.056 0.000 0.755 284 L CB -0.415 41.665 42.059 0.035 0.000 0.889 284 L HN 0.144 nan 8.230 nan 0.000 0.432 285 K N -0.278 120.137 120.400 0.025 0.000 2.032 285 K HA -0.226 4.092 4.320 -0.002 0.000 0.209 285 K C 1.966 178.566 176.600 -0.001 0.000 1.048 285 K CA 1.536 57.832 56.287 0.015 0.000 0.927 285 K CB -0.242 32.278 32.500 0.033 0.000 0.712 285 K HN 0.427 nan 8.250 nan 0.000 0.441 286 A N 1.123 123.929 122.820 -0.023 0.000 2.024 286 A HA -0.164 4.155 4.320 -0.002 0.000 0.220 286 A C 2.009 179.575 177.584 -0.029 0.000 1.164 286 A CA 1.431 53.442 52.037 -0.042 0.000 0.643 286 A CB -0.519 18.431 19.000 -0.082 0.000 0.806 286 A HN 0.423 nan 8.150 nan 0.000 0.451 287 L N 0.174 121.386 121.223 -0.018 0.000 2.068 287 L HA -0.060 4.279 4.340 -0.002 0.000 0.204 287 L C 2.622 179.480 176.870 -0.019 0.000 1.076 287 L CA 2.782 57.606 54.840 -0.026 0.000 0.753 287 L CB -0.948 41.096 42.059 -0.024 0.000 0.910 287 L HN 0.496 nan 8.230 nan 0.000 0.439 288 T N -4.471 110.077 114.554 -0.010 0.000 3.113 288 T HA -0.044 4.304 4.350 -0.002 0.000 0.263 288 T C 1.092 175.788 174.700 -0.006 0.000 1.143 288 T CA 1.105 63.201 62.100 -0.007 0.000 1.090 288 T CB -0.371 68.496 68.868 -0.002 0.000 0.922 288 T HN 0.290 nan 8.240 nan 0.000 0.521 289 D N 0.341 120.736 120.400 -0.008 0.000 2.423 289 D HA 0.230 4.869 4.640 -0.002 0.000 0.208 289 D C 1.191 177.485 176.300 -0.010 0.000 1.068 289 D CA 0.206 54.202 54.000 -0.006 0.000 0.860 289 D CB 0.630 41.429 40.800 -0.001 0.000 0.992 289 D HN 0.459 nan 8.370 nan 0.000 0.504 290 S N -1.048 114.643 115.700 -0.016 0.000 2.800 290 S HA 0.471 4.940 4.470 -0.002 0.000 0.266 290 S C 0.848 175.433 174.600 -0.025 0.000 1.029 290 S CA -0.129 58.060 58.200 -0.019 0.000 1.302 290 S CB 1.850 65.038 63.200 -0.021 0.000 1.212 290 S HN 0.377 nan 8.310 nan 0.000 0.683 291 G N 2.688 111.472 108.800 -0.028 0.000 2.645 291 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.239 291 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.239 291 G C 0.298 175.170 174.900 -0.047 0.000 1.331 291 G CA 0.340 45.420 45.100 -0.033 0.000 0.890 291 G HN 0.282 nan 8.290 nan 0.000 0.572 292 E N 0.579 120.748 120.200 -0.051 0.000 2.049 292 E HA -0.201 4.147 4.350 -0.002 0.000 0.198 292 E C 2.514 179.073 176.600 -0.068 0.000 1.007 292 E CA 1.770 58.130 56.400 -0.067 0.000 0.809 292 E CB -0.188 29.475 29.700 -0.062 0.000 0.749 292 E HN 0.675 nan 8.360 nan 0.000 0.450 293 E N 0.412 120.581 120.200 -0.052 0.000 2.130 293 E HA -0.212 4.137 4.350 -0.002 0.000 0.196 293 E C 2.151 178.721 176.600 -0.049 0.000 0.998 293 E CA 1.451 57.823 56.400 -0.047 0.000 0.806 293 E CB -0.782 28.898 29.700 -0.033 0.000 0.738 293 E HN 0.341 nan 8.360 nan 0.000 0.459 294 G N 1.905 110.676 108.800 -0.048 0.000 2.434 294 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.214 294 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.214 294 G C 1.609 176.468 174.900 -0.069 0.000 1.202 294 G CA 0.977 46.049 45.100 -0.047 0.000 0.788 294 G HN 0.265 nan 8.290 nan 0.000 0.539 295 L N 0.584 121.752 121.223 -0.091 0.000 2.021 295 L HA -0.043 4.296 4.340 -0.002 0.000 0.215 295 L C 2.623 179.380 176.870 -0.189 0.000 1.074 295 L CA 1.561 56.311 54.840 -0.150 0.000 0.760 295 L CB -0.546 41.411 42.059 -0.170 0.000 0.889 295 L HN 0.235 nan 8.230 nan 0.000 0.433 296 L N -1.036 120.099 121.223 -0.146 0.000 2.079 296 L HA -0.254 4.084 4.340 -0.002 0.000 0.210 296 L C 2.521 179.332 176.870 -0.098 0.000 1.081 296 L CA 1.695 56.455 54.840 -0.132 0.000 0.752 296 L CB -0.231 41.771 42.059 -0.095 0.000 0.896 296 L HN 0.472 nan 8.230 nan 0.000 0.433 297 E N -0.493 119.665 120.200 -0.071 0.000 2.028 297 E HA -0.287 4.061 4.350 -0.002 0.000 0.191 297 E C 1.943 178.528 176.600 -0.025 0.000 0.988 297 E CA 1.233 57.609 56.400 -0.040 0.000 0.799 297 E CB 0.079 29.763 29.700 -0.027 0.000 0.755 297 E HN 0.326 nan 8.360 nan 0.000 0.447 298 E N 1.090 121.271 120.200 -0.031 0.000 2.118 298 E HA -0.173 4.175 4.350 -0.002 0.000 0.195 298 E C 1.822 178.463 176.600 0.069 0.000 0.992 298 E CA 1.013 57.424 56.400 0.019 0.000 0.804 298 E CB -0.221 29.464 29.700 -0.026 0.000 0.741 298 E HN 0.269 nan 8.360 nan 0.000 0.458 299 I N 0.058 120.593 120.570 -0.059 0.000 2.226 299 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 299 I C 2.404 178.520 176.117 -0.002 0.000 1.100 299 I CA 1.413 62.654 61.300 -0.097 0.000 1.374 299 I CB -0.269 37.553 38.000 -0.297 0.000 1.057 299 I HN 0.216 nan 8.210 nan 0.000 0.413 300 Q N 0.121 119.910 119.800 -0.018 0.000 2.083 300 Q HA -0.138 4.201 4.340 -0.002 0.000 0.198 300 Q C 2.374 178.391 176.000 0.028 0.000 0.969 300 Q CA 0.967 56.770 55.803 0.001 0.000 0.838 300 Q CB -0.097 28.634 28.738 -0.012 0.000 0.900 300 Q HN 0.435 nan 8.270 nan 0.000 0.436 301 L N 1.055 122.300 121.223 0.037 0.000 2.013 301 L HA -0.208 4.130 4.340 -0.002 0.000 0.212 301 L C 2.156 179.067 176.870 0.069 0.000 1.073 301 L CA 1.749 56.619 54.840 0.050 0.000 0.753 301 L CB -0.562 41.532 42.059 0.058 0.000 0.890 301 L HN 0.364 nan 8.230 nan 0.000 0.432 302 I N -0.611 120.023 120.570 0.107 0.000 2.394 302 I HA -0.310 3.859 4.170 -0.002 0.000 0.251 302 I C 2.414 178.583 176.117 0.087 0.000 1.136 302 I CA 0.827 62.197 61.300 0.116 0.000 1.425 302 I CB 0.146 38.260 38.000 0.190 0.000 1.079 302 I HN 0.271 nan 8.210 nan 0.000 0.425 303 L N 0.266 121.536 121.223 0.079 0.000 2.093 303 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 303 L C 2.489 179.384 176.870 0.042 0.000 1.085 303 L CA 0.916 55.792 54.840 0.060 0.000 0.755 303 L CB -0.616 41.472 42.059 0.049 0.000 0.904 303 L HN 0.193 nan 8.230 nan 0.000 0.435 304 E N 0.213 120.434 120.200 0.035 0.000 2.152 304 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 304 E C 1.999 178.613 176.600 0.022 0.000 0.983 304 E CA 0.852 57.266 56.400 0.024 0.000 0.818 304 E CB 0.027 29.739 29.700 0.020 0.000 0.758 304 E HN 0.531 nan 8.360 nan 0.000 0.467 305 E N 0.383 120.600 120.200 0.029 0.000 2.204 305 E HA -0.141 4.207 4.350 -0.002 0.000 0.194 305 E C 1.969 178.580 176.600 0.018 0.000 0.989 305 E CA 0.251 56.666 56.400 0.024 0.000 0.824 305 E CB 0.031 29.750 29.700 0.031 0.000 0.756 305 E HN 0.033 nan 8.360 nan 0.000 0.477 306 L N 1.379 122.617 121.223 0.026 0.000 2.044 306 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 306 L C 1.723 178.596 176.870 0.004 0.000 1.075 306 L CA 1.823 56.675 54.840 0.020 0.000 0.747 306 L CB -0.117 41.965 42.059 0.037 0.000 0.903 306 L HN -0.170 nan 8.230 nan 0.000 0.435 307 K N -0.501 119.905 120.400 0.009 0.000 2.152 307 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 307 K C 2.127 178.722 176.600 -0.009 0.000 1.048 307 K CA 1.787 58.075 56.287 0.002 0.000 0.933 307 K CB -0.373 32.132 32.500 0.008 0.000 0.721 307 K HN 0.386 nan 8.250 nan 0.000 0.447 308 L N 1.047 122.267 121.223 -0.006 0.000 1.988 308 L HA -0.179 4.160 4.340 -0.002 0.000 0.207 308 L C 2.110 178.964 176.870 -0.027 0.000 1.071 308 L CA 1.353 56.187 54.840 -0.010 0.000 0.744 308 L CB -0.157 41.901 42.059 -0.003 0.000 0.893 308 L HN 0.147 nan 8.230 nan 0.000 0.433 309 I N -0.495 120.053 120.570 -0.037 0.000 2.248 309 I HA -0.390 3.779 4.170 -0.002 0.000 0.248 309 I C 2.496 178.537 176.117 -0.127 0.000 1.107 309 I CA 1.672 62.925 61.300 -0.078 0.000 1.373 309 I CB -0.247 37.705 38.000 -0.080 0.000 1.055 309 I HN 0.381 nan 8.210 nan 0.000 0.418 310 M N -0.377 119.166 119.600 -0.094 0.000 2.175 310 M HA -0.145 4.334 4.480 -0.002 0.000 0.264 310 M C 2.317 178.573 176.300 -0.073 0.000 1.063 310 M CA 1.737 56.978 55.300 -0.098 0.000 1.119 310 M CB -0.489 32.079 32.600 -0.052 0.000 1.377 310 M HN 0.207 nan 8.290 nan 0.000 0.415 311 T N 0.266 114.792 114.554 -0.047 0.000 2.708 311 T HA -0.117 4.231 4.350 -0.002 0.000 0.266 311 T C 1.801 176.480 174.700 -0.034 0.000 1.037 311 T CA 1.431 63.513 62.100 -0.031 0.000 1.146 311 T CB -0.418 68.440 68.868 -0.017 0.000 0.865 311 T HN 0.144 nan 8.240 nan 0.000 0.435 312 V N 1.313 121.206 119.914 -0.034 0.000 2.720 312 V HA -0.046 4.073 4.120 -0.002 0.000 0.256 312 V C 2.177 178.252 176.094 -0.032 0.000 1.082 312 V CA 1.292 63.584 62.300 -0.012 0.000 1.101 312 V CB -0.629 31.197 31.823 0.004 0.000 0.693 312 V HN 0.454 nan 8.190 nan 0.000 0.479 313 L N -0.245 120.924 121.223 -0.090 0.000 2.529 313 L HA 0.322 4.661 4.340 -0.002 0.000 0.223 313 L C 1.781 178.604 176.870 -0.077 0.000 1.113 313 L CA 0.839 55.608 54.840 -0.119 0.000 0.861 313 L CB -0.202 41.703 42.059 -0.258 0.000 1.012 313 L HN 0.499 nan 8.230 nan 0.000 0.461 314 G N 0.576 109.341 108.800 -0.059 0.000 2.136 314 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.242 314 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.242 314 G C 0.286 175.167 174.900 -0.031 0.000 0.989 314 G CA 0.088 45.165 45.100 -0.039 0.000 0.682 314 G HN 0.454 nan 8.290 nan 0.000 0.522 315 A N 0.030 122.825 122.820 -0.042 0.000 2.316 315 A HA 0.747 5.065 4.320 -0.002 0.000 0.311 315 A C 1.141 178.716 177.584 -0.015 0.000 1.339 315 A CA 0.584 52.607 52.037 -0.024 0.000 0.960 315 A CB 0.395 19.374 19.000 -0.035 0.000 1.152 315 A HN 0.462 nan 8.150 nan 0.000 0.547 316 R N 1.662 122.160 120.500 -0.004 0.000 2.119 316 R HA -0.019 4.320 4.340 -0.002 0.000 0.222 316 R C 0.768 177.072 176.300 0.008 0.000 1.088 316 R CA 1.744 57.845 56.100 0.001 0.000 0.984 316 R CB 0.117 30.418 30.300 0.002 0.000 0.884 316 R HN 0.801 nan 8.270 nan 0.000 0.447 317 T N -3.511 111.051 114.554 0.014 0.000 2.888 317 T HA 0.285 4.633 4.350 -0.002 0.000 0.288 317 T C 1.106 175.825 174.700 0.031 0.000 1.063 317 T CA -0.995 61.118 62.100 0.022 0.000 1.010 317 T CB 1.180 70.061 68.868 0.023 0.000 1.214 317 T HN -0.199 nan 8.240 nan 0.000 0.533 318 I N 0.645 121.239 120.570 0.040 0.000 2.439 318 I HA 0.024 4.192 4.170 -0.002 0.000 0.251 318 I C 2.853 179.005 176.117 0.058 0.000 1.139 318 I CA 1.356 62.688 61.300 0.054 0.000 1.438 318 I CB -1.724 36.313 38.000 0.062 0.000 1.085 318 I HN 0.896 nan 8.210 nan 0.000 0.427 319 A N 0.311 123.160 122.820 0.048 0.000 2.067 319 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 319 A C 1.901 179.514 177.584 0.049 0.000 1.158 319 A CA 1.483 53.548 52.037 0.048 0.000 0.661 319 A CB -0.375 18.646 19.000 0.036 0.000 0.801 319 A HN 0.302 nan 8.150 nan 0.000 0.452 320 D N -0.545 119.882 120.400 0.043 0.000 2.120 320 D HA -0.071 4.567 4.640 -0.002 0.000 0.202 320 D C 1.763 178.099 176.300 0.061 0.000 0.972 320 D CA 0.823 54.848 54.000 0.042 0.000 0.837 320 D CB -0.410 40.406 40.800 0.026 0.000 0.989 320 D HN 0.305 nan 8.370 nan 0.000 0.469 321 L N 1.022 122.281 121.223 0.061 0.000 2.261 321 L HA -0.159 4.180 4.340 -0.002 0.000 0.216 321 L C 1.631 178.593 176.870 0.153 0.000 1.114 321 L CA 1.642 56.535 54.840 0.087 0.000 0.777 321 L CB -0.458 41.643 42.059 0.069 0.000 0.910 321 L HN 0.023 nan 8.230 nan 0.000 0.440 322 Q N -0.837 119.039 119.800 0.127 0.000 2.472 322 Q HA -0.066 4.272 4.340 -0.002 0.000 0.208 322 Q C 0.957 177.039 176.000 0.137 0.000 0.958 322 Q CA 0.711 56.599 55.803 0.142 0.000 0.932 322 Q CB 0.155 28.958 28.738 0.109 0.000 1.007 322 Q HN 0.522 nan 8.270 nan 0.000 0.508 323 K N -0.312 120.160 120.400 0.119 0.000 2.469 323 K HA 0.298 4.617 4.320 -0.002 0.000 0.204 323 K C -0.345 176.333 176.600 0.130 0.000 1.047 323 K CA -0.296 56.048 56.287 0.094 0.000 1.072 323 K CB 1.304 33.836 32.500 0.053 0.000 0.863 323 K HN -0.046 nan 8.250 nan 0.000 0.530 324 A N 2.961 125.899 122.820 0.196 0.000 2.492 324 A HA 0.232 4.551 4.320 -0.002 0.000 0.254 324 A C -2.392 175.365 177.584 0.288 0.000 1.091 324 A CA -1.075 51.108 52.037 0.242 0.000 0.768 324 A CB -0.232 18.961 19.000 0.322 0.000 1.028 324 A HN -0.035 nan 8.150 nan 0.000 0.498 325 P HA 0.280 nan 4.420 nan 0.000 0.263 325 P C -0.849 176.589 177.300 0.231 0.000 1.195 325 P CA 0.499 63.717 63.100 0.197 0.000 0.762 325 P CB 0.403 32.186 31.700 0.138 0.000 0.799 326 L N 1.770 123.091 121.223 0.164 0.000 2.479 326 L HA 0.802 5.141 4.340 -0.002 0.000 0.255 326 L C -1.248 175.639 176.870 0.028 0.000 1.026 326 L CA -1.052 53.808 54.840 0.032 0.000 0.842 326 L CB 1.383 43.319 42.059 -0.206 0.000 1.444 326 L HN -0.026 nan 8.230 nan 0.000 0.409 327 V N 1.869 121.764 119.914 -0.031 0.000 2.487 327 V HA 0.550 4.669 4.120 -0.002 0.000 0.298 327 V C -0.196 175.867 176.094 -0.052 0.000 1.028 327 V CA -0.291 62.005 62.300 -0.006 0.000 0.860 327 V CB 1.676 33.503 31.823 0.007 0.000 0.991 327 V HN 0.656 nan 8.190 nan 0.000 0.427 328 I N 5.768 126.333 120.570 -0.009 0.000 2.359 328 I HA 0.528 4.696 4.170 -0.002 0.000 0.294 328 I C 0.180 176.336 176.117 0.064 0.000 0.987 328 I CA -0.336 60.963 61.300 -0.001 0.000 1.225 328 I CB 1.276 39.285 38.000 0.014 0.000 1.366 328 I HN 0.756 nan 8.210 nan 0.000 0.466 329 K N 3.956 124.375 120.400 0.031 0.000 2.126 329 K HA 0.872 5.191 4.320 -0.002 0.000 0.245 329 K C 0.522 177.166 176.600 0.073 0.000 1.068 329 K CA -0.519 55.772 56.287 0.007 0.000 0.877 329 K CB 0.492 32.966 32.500 -0.043 0.000 1.406 329 K HN 0.597 nan 8.250 nan 0.000 0.490 330 G N 0.695 109.519 108.800 0.040 0.000 2.582 330 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.300 330 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.300 330 G C 0.707 175.688 174.900 0.135 0.000 1.300 330 G CA 0.830 45.968 45.100 0.063 0.000 0.959 330 G HN 0.822 nan 8.290 nan 0.000 0.548 331 E N -0.695 119.565 120.200 0.101 0.000 2.086 331 E HA -0.191 4.157 4.350 -0.002 0.000 0.200 331 E C 2.847 179.570 176.600 0.205 0.000 1.012 331 E CA 2.026 58.513 56.400 0.146 0.000 0.812 331 E CB -0.483 29.269 29.700 0.086 0.000 0.743 331 E HN 0.589 nan 8.360 nan 0.000 0.453 332 T N 0.553 115.183 114.554 0.127 0.000 2.635 332 T HA -0.258 4.091 4.350 -0.002 0.000 0.267 332 T C 1.738 176.546 174.700 0.180 0.000 1.040 332 T CA 1.676 63.842 62.100 0.112 0.000 1.156 332 T CB -0.592 68.292 68.868 0.028 0.000 0.863 332 T HN 0.350 nan 8.240 nan 0.000 0.430 333 H N 0.633 119.763 119.070 0.099 0.000 2.319 333 H HA -0.179 4.376 4.556 -0.002 0.000 0.297 333 H C 2.322 177.732 175.328 0.137 0.000 1.097 333 H CA 2.104 58.211 56.048 0.098 0.000 1.285 333 H CB -0.487 29.320 29.762 0.074 0.000 1.368 333 H HN 0.528 nan 8.280 nan 0.000 0.495 334 H N -0.142 119.023 119.070 0.158 0.000 2.293 334 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 334 H C 2.493 177.852 175.328 0.051 0.000 1.082 334 H CA 1.573 57.677 56.048 0.095 0.000 1.308 334 H CB -0.616 29.228 29.762 0.137 0.000 1.375 334 H HN 0.533 nan 8.280 nan 0.000 0.495 335 W N 1.885 123.179 121.300 -0.011 0.000 2.317 335 W HA -0.244 4.414 4.660 -0.003 0.000 0.318 335 W C 2.160 178.598 176.519 -0.135 0.000 1.227 335 W CA 1.377 58.680 57.345 -0.070 0.000 1.269 335 W CB -0.751 28.703 29.460 -0.010 0.000 1.155 335 W HN 0.237 nan 8.180 nan 0.000 0.484 336 L N 0.323 121.637 121.223 0.152 0.000 2.083 336 L HA -0.239 4.099 4.340 -0.002 0.000 0.209 336 L C 2.506 179.283 176.870 -0.154 0.000 1.083 336 L CA 1.858 56.718 54.840 0.034 0.000 0.752 336 L CB -1.217 40.876 42.059 0.057 0.000 0.899 336 L HN -0.089 nan 8.230 nan 0.000 0.433 337 T N -1.081 113.312 114.554 -0.267 0.000 2.737 337 T HA -0.142 4.207 4.350 -0.002 0.000 0.265 337 T C 1.776 176.303 174.700 -0.288 0.000 1.038 337 T CA 1.065 62.986 62.100 -0.298 0.000 1.144 337 T CB -0.090 68.559 68.868 -0.366 0.000 0.866 337 T HN 0.254 nan 8.240 nan 0.000 0.434 338 E N 1.004 120.962 120.200 -0.404 0.000 2.204 338 E HA -0.006 4.343 4.350 -0.002 0.000 0.194 338 E C 2.178 178.567 176.600 -0.352 0.000 0.989 338 E CA 0.607 56.768 56.400 -0.398 0.000 0.824 338 E CB -0.090 29.300 29.700 -0.516 0.000 0.756 338 E HN 0.275 nan 8.360 nan 0.000 0.477 339 R N -0.333 119.937 120.500 -0.382 0.000 2.310 339 R HA 0.067 4.406 4.340 -0.002 0.000 0.202 339 R C 0.998 177.194 176.300 -0.174 0.000 0.933 339 R CA 0.625 56.538 56.100 -0.313 0.000 1.054 339 R CB 0.108 30.204 30.300 -0.339 0.000 0.985 339 R HN 0.251 nan 8.270 nan 0.000 0.489 340 G N 0.897 109.602 108.800 -0.159 0.000 2.143 340 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.248 340 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.248 340 G C 0.070 174.928 174.900 -0.070 0.000 0.991 340 G CA 0.236 45.273 45.100 -0.106 0.000 0.689 340 G HN 0.155 nan 8.290 nan 0.000 0.522 341 V N 0.491 120.371 119.914 -0.058 0.000 2.465 341 V HA 0.323 4.442 4.120 -0.002 0.000 0.279 341 V C 0.872 176.962 176.094 -0.006 0.000 1.045 341 V CA -0.485 61.811 62.300 -0.007 0.000 0.938 341 V CB 1.528 33.380 31.823 0.047 0.000 0.986 341 V HN 0.488 nan 8.190 nan 0.000 0.467 342 N N 2.608 121.313 118.700 0.008 0.000 2.483 342 N HA 0.056 4.795 4.740 -0.002 0.000 0.264 342 N C 1.102 176.663 175.510 0.084 0.000 1.197 342 N CA 0.486 53.546 53.050 0.017 0.000 0.927 342 N CB 0.912 39.397 38.487 -0.004 0.000 1.065 342 N HN 0.869 nan 8.380 nan 0.000 0.461 343 T N -1.593 113.014 114.554 0.088 0.000 2.990 343 T HA -0.024 4.324 4.350 -0.002 0.000 0.249 343 T C 1.793 176.621 174.700 0.214 0.000 1.039 343 T CA 0.423 62.635 62.100 0.186 0.000 1.036 343 T CB -0.218 68.722 68.868 0.119 0.000 0.994 343 T HN 0.473 nan 8.240 nan 0.000 0.489 344 S N 2.326 118.106 115.700 0.134 0.000 2.453 344 S HA -0.081 4.387 4.470 -0.002 0.000 0.231 344 S C 2.131 176.781 174.600 0.083 0.000 1.005 344 S CA 0.914 59.180 58.200 0.111 0.000 0.949 344 S CB -0.927 62.319 63.200 0.075 0.000 0.774 344 S HN 0.568 nan 8.310 nan 0.000 0.510 345 S N 0.740 116.464 115.700 0.041 0.000 2.399 345 S HA -0.059 4.409 4.470 -0.002 0.000 0.231 345 S C 1.399 175.966 174.600 -0.054 0.000 1.022 345 S CA 0.949 59.124 58.200 -0.043 0.000 0.983 345 S CB -0.827 62.297 63.200 -0.128 0.000 0.803 345 S HN 0.621 nan 8.310 nan 0.000 0.480 346 Y N 2.195 122.513 120.300 0.030 0.000 2.439 346 Y HA 0.029 4.579 4.550 -0.001 0.000 0.292 346 Y C 2.667 178.589 175.900 0.037 0.000 1.130 346 Y CA 0.825 58.944 58.100 0.031 0.000 1.254 346 Y CB -0.209 38.264 38.460 0.021 0.000 1.000 346 Y HN 0.243 nan 8.280 nan 0.000 0.554 347 S N -1.598 114.211 115.700 0.182 0.000 2.468 347 S HA -0.021 4.447 4.470 -0.002 0.000 0.226 347 S C 1.917 176.568 174.600 0.084 0.000 1.051 347 S CA 0.673 58.948 58.200 0.124 0.000 0.943 347 S CB -0.139 63.125 63.200 0.106 0.000 0.810 347 S HN 0.144 nan 8.310 nan 0.000 0.509 348 V N 3.576 123.528 119.914 0.063 0.000 3.129 348 V HA 0.025 4.144 4.120 -0.002 0.000 0.259 348 V C 1.419 177.531 176.094 0.030 0.000 1.116 348 V CA 0.519 62.843 62.300 0.040 0.000 1.127 348 V CB -0.894 30.946 31.823 0.028 0.000 0.742 348 V HN 0.462 nan 8.190 nan 0.000 0.474 349 R N 0.000 120.516 120.500 0.027 0.000 2.786 349 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 349 R CA 0.000 56.110 56.100 0.017 0.000 0.921 349 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535