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 2jeq_1_A DATA FIRST_RESID 37 DATA SEQUENCE QIVSEMGAGW NLGNQLEAAV NGTPNETAWG NPTVTPELIK KVKAAGFKSI DATA SEQUENCE RIPVSYLNNI GSAPNYTINA AWLNRIQQVV DYAYNEGLYV IINIHGDGYN DATA SEQUENCE SVQGGWLLVN GGNQTAIKEK YKKVWQQIAT KFSNYNDRLI FESMNEVFDG DATA SEQUENCE NYGNPNSAYY TNLNAYNQIF VDTVRQTGGN NNARWLLVPG WNTNIDYTVG DATA SEQUENCE NYGFTLPTDN YRSSAIPSSQ KRIMISAHYY SPWDFAGEEN GNITQWGATS DATA SEQUENCE TNPAKKSTWG QEDYLESQFK SMYDKFVTQG YPVVIGEFGS IDKTSYDSSN DATA SEQUENCE NVYRAAYAKA VTAKAKKYKM VPVYWDNGHN GQHGFALFNR SNNTVTQQNI DATA SEQUENCE INAIMQGMQ 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 37 Q HA 0.000 nan 4.340 nan 0.000 0.214 37 Q C 0.000 175.978 176.000 -0.037 0.000 1.003 37 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 37 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 38 I N 1.375 121.893 120.570 -0.085 0.000 2.286 38 I HA -0.187 3.980 4.170 -0.005 0.000 0.248 38 I C 1.643 177.570 176.117 -0.317 0.000 1.115 38 I CA 1.822 62.978 61.300 -0.240 0.000 1.392 38 I CB -0.061 37.628 38.000 -0.518 0.000 1.065 38 I HN 0.513 nan 8.210 nan 0.000 0.418 39 V N 0.962 120.738 119.914 -0.230 0.000 2.295 39 V HA -0.270 3.846 4.120 -0.005 0.000 0.246 39 V C 2.656 178.663 176.094 -0.146 0.000 1.049 39 V CA 2.131 64.320 62.300 -0.186 0.000 1.024 39 V CB -1.272 30.487 31.823 -0.108 0.000 0.648 39 V HN 0.647 nan 8.190 nan 0.000 0.447 40 S N -0.306 115.334 115.700 -0.099 0.000 2.383 40 S HA -0.178 4.289 4.470 -0.005 0.000 0.227 40 S C 1.789 176.344 174.600 -0.075 0.000 1.026 40 S CA 1.196 59.357 58.200 -0.064 0.000 0.981 40 S CB -0.429 62.753 63.200 -0.031 0.000 0.818 40 S HN 0.675 nan 8.310 nan 0.000 0.472 41 E N 1.146 121.280 120.200 -0.110 0.000 2.153 41 E HA -0.035 4.312 4.350 -0.005 0.000 0.194 41 E C 1.938 178.410 176.600 -0.213 0.000 0.988 41 E CA 1.082 57.426 56.400 -0.094 0.000 0.811 41 E CB -0.289 29.387 29.700 -0.041 0.000 0.746 41 E HN 0.602 nan 8.360 nan 0.000 0.466 42 M N -0.211 119.145 119.600 -0.407 0.000 2.419 42 M HA 0.007 4.484 4.480 -0.005 0.000 0.264 42 M C 1.439 177.698 176.300 -0.069 0.000 1.082 42 M CA 0.814 55.891 55.300 -0.372 0.000 1.119 42 M CB -0.152 32.194 32.600 -0.423 0.000 1.398 42 M HN 0.173 nan 8.290 nan 0.000 0.453 43 G N 0.932 109.704 108.800 -0.046 0.000 2.596 43 G HA2 -0.293 3.663 3.960 -0.005 0.000 0.295 43 G HA3 -0.293 3.663 3.960 -0.005 0.000 0.295 43 G C -0.161 174.785 174.900 0.077 0.000 1.240 43 G CA -0.060 45.051 45.100 0.020 0.000 0.985 43 G HN 0.712 nan 8.290 nan 0.000 0.555 44 A N -0.010 122.891 122.820 0.135 0.000 2.306 44 A HA 0.833 5.150 4.320 -0.005 0.000 0.314 44 A C 0.671 178.550 177.584 0.492 0.000 1.164 44 A CA 0.865 53.066 52.037 0.274 0.000 0.822 44 A CB 1.157 20.282 19.000 0.208 0.000 1.130 44 A HN 2.268 nan 8.150 nan 0.000 0.496 45 G N -0.668 108.454 108.800 0.537 0.000 2.441 45 G HA2 0.519 4.475 3.960 -0.005 0.000 0.334 45 G HA3 0.519 4.475 3.960 -0.005 0.000 0.334 45 G C -1.344 173.845 174.900 0.482 0.000 1.161 45 G CA -0.537 44.857 45.100 0.490 0.000 0.935 45 G HN 0.871 nan 8.290 nan 0.000 0.488 46 W N 1.344 122.637 121.300 -0.013 0.000 2.839 46 W HA 0.455 5.111 4.660 -0.008 0.000 0.334 46 W C -0.663 175.780 176.519 -0.126 0.000 1.064 46 W CA -0.926 56.244 57.345 -0.291 0.000 1.236 46 W CB 1.590 30.562 29.460 -0.814 0.000 1.405 46 W HN 0.362 nan 8.180 nan 0.000 0.478 47 N N 4.756 123.017 118.700 -0.733 0.000 2.472 47 N HA 0.151 4.888 4.740 -0.005 0.000 0.277 47 N C -0.697 174.009 175.510 -1.339 0.000 1.081 47 N CA -0.399 52.212 53.050 -0.733 0.000 0.973 47 N CB 1.629 39.804 38.487 -0.520 0.000 1.105 47 N HN 0.509 nan 8.380 nan 0.000 0.470 48 L N 3.231 124.005 121.223 -0.748 0.000 2.480 48 L HA 0.304 4.641 4.340 -0.005 0.000 0.243 48 L C 0.688 177.257 176.870 -0.502 0.000 1.315 48 L CA -0.253 54.235 54.840 -0.587 0.000 1.231 48 L CB -0.624 41.380 42.059 -0.092 0.000 1.444 48 L HN 0.458 nan 8.230 nan 0.000 0.409 49 G N 0.796 109.096 108.800 -0.833 0.000 2.507 49 G HA2 0.186 4.143 3.960 -0.005 0.000 0.271 49 G HA3 0.186 4.143 3.960 -0.005 0.000 0.271 49 G C 0.176 174.879 174.900 -0.327 0.000 1.189 49 G CA -0.549 44.054 45.100 -0.829 0.000 0.859 49 G HN 0.545 nan 8.290 nan 0.000 0.542 50 N N -0.318 118.397 118.700 0.025 0.000 2.714 50 N HA -0.134 4.602 4.740 -0.005 0.000 0.252 50 N C 0.915 176.482 175.510 0.095 0.000 1.014 50 N CA 1.290 54.499 53.050 0.266 0.000 0.735 50 N CB -0.377 38.317 38.487 0.345 0.000 0.924 50 N HN 0.729 nan 8.380 nan 0.000 0.540 51 Q N -1.033 118.760 119.800 -0.012 0.000 1.981 51 Q HA 0.285 4.621 4.340 -0.005 0.000 0.157 51 Q C 1.317 177.289 176.000 -0.047 0.000 0.503 51 Q CA -0.282 55.506 55.803 -0.025 0.000 0.695 51 Q CB -0.401 28.335 28.738 -0.003 0.000 1.038 51 Q HN 0.195 nan 8.270 nan 0.000 0.388 52 L N 2.789 124.004 121.223 -0.012 0.000 2.465 52 L HA -0.105 4.231 4.340 -0.005 0.000 0.224 52 L C 2.090 179.000 176.870 0.067 0.000 1.145 52 L CA 1.326 56.218 54.840 0.087 0.000 0.834 52 L CB -0.329 41.702 42.059 -0.047 0.000 0.944 52 L HN 0.470 nan 8.230 nan 0.000 0.451 53 E N -0.035 120.118 120.200 -0.079 0.000 2.447 53 E HA 0.089 4.436 4.350 -0.005 0.000 0.195 53 E C 0.866 177.238 176.600 -0.380 0.000 1.028 53 E CA 0.370 56.706 56.400 -0.107 0.000 0.876 53 E CB -0.059 29.579 29.700 -0.104 0.000 0.885 53 E HN 0.222 nan 8.360 nan 0.000 0.500 54 A N 1.277 123.690 122.820 -0.678 0.000 2.520 54 A HA 0.512 4.829 4.320 -0.005 0.000 0.245 54 A C 0.119 177.068 177.584 -1.059 0.000 1.072 54 A CA 0.445 51.511 52.037 -1.620 0.000 0.761 54 A CB 0.130 18.383 19.000 -1.245 0.000 1.004 54 A HN 0.428 nan 8.150 nan 0.000 0.499 55 A N 1.762 123.960 122.820 -1.037 0.000 2.547 55 A HA 0.663 4.980 4.320 -0.005 0.000 0.297 55 A C -0.650 176.851 177.584 -0.139 0.000 1.056 55 A CA 0.046 51.828 52.037 -0.424 0.000 0.688 55 A CB 1.341 20.200 19.000 -0.235 0.000 1.282 55 A HN 2.198 nan 8.150 nan 0.000 0.400 56 V N -0.488 119.373 119.914 -0.089 0.000 2.588 56 V HA 0.666 4.782 4.120 -0.005 0.000 0.304 56 V C 0.107 176.199 176.094 -0.004 0.000 1.042 56 V CA -0.367 61.950 62.300 0.029 0.000 0.877 56 V CB 0.760 32.618 31.823 0.059 0.000 0.996 56 V HN 1.095 nan 8.190 nan 0.000 0.425 57 N N 2.779 121.495 118.700 0.027 0.000 2.714 57 N HA -0.198 4.539 4.740 -0.005 0.000 0.250 57 N C 1.110 176.618 175.510 -0.004 0.000 1.117 57 N CA 0.997 54.054 53.050 0.011 0.000 0.719 57 N CB -1.088 37.399 38.487 -0.001 0.000 1.081 57 N HN 1.966 nan 8.380 nan 0.000 0.557 58 G N -1.948 106.851 108.800 -0.002 0.000 2.175 58 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.244 58 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.244 58 G C 0.056 174.913 174.900 -0.072 0.000 0.982 58 G CA 0.546 45.640 45.100 -0.009 0.000 0.641 58 G HN 0.372 nan 8.290 nan 0.000 0.527 59 T N 3.075 117.556 114.554 -0.122 0.000 2.772 59 T HA 0.558 4.905 4.350 -0.005 0.000 0.288 59 T C -2.497 172.008 174.700 -0.326 0.000 0.994 59 T CA -0.994 60.977 62.100 -0.215 0.000 0.951 59 T CB 2.420 71.181 68.868 -0.179 0.000 0.933 59 T HN 0.042 nan 8.240 nan 0.000 0.447 60 P HA 0.211 nan 4.420 nan 0.000 0.265 60 P C -0.314 176.596 177.300 -0.649 0.000 1.193 60 P CA -0.129 62.565 63.100 -0.678 0.000 0.765 60 P CB 0.373 31.362 31.700 -1.186 0.000 0.823 61 N N 1.888 120.314 118.700 -0.456 0.000 2.905 61 N HA -0.015 4.722 4.740 -0.005 0.000 0.255 61 N C 0.565 175.951 175.510 -0.207 0.000 1.199 61 N CA -0.327 52.555 53.050 -0.280 0.000 0.911 61 N CB 0.813 39.161 38.487 -0.231 0.000 1.550 61 N HN 0.427 nan 8.380 nan 0.000 0.599 62 E N 0.828 120.990 120.200 -0.064 0.000 2.338 62 E HA -0.107 4.240 4.350 -0.005 0.000 0.197 62 E C 0.326 176.913 176.600 -0.021 0.000 1.007 62 E CA 1.486 57.873 56.400 -0.022 0.000 0.849 62 E CB -0.011 29.734 29.700 0.075 0.000 0.774 62 E HN 0.541 nan 8.360 nan 0.000 0.506 63 T N -3.085 111.456 114.554 -0.020 0.000 3.086 63 T HA 0.483 4.830 4.350 -0.005 0.000 0.250 63 T C 1.647 176.360 174.700 0.023 0.000 1.074 63 T CA 0.141 62.250 62.100 0.015 0.000 0.988 63 T CB 0.832 69.714 68.868 0.024 0.000 0.988 63 T HN 0.237 nan 8.240 nan 0.000 0.530 64 A N 0.581 123.376 122.820 -0.041 0.000 2.067 64 A HA 0.205 4.521 4.320 -0.005 0.000 0.217 64 A C 0.969 178.711 177.584 0.264 0.000 1.156 64 A CA 0.042 52.085 52.037 0.010 0.000 0.683 64 A CB -0.510 18.402 19.000 -0.145 0.000 0.808 64 A HN 0.660 nan 8.150 nan 0.000 0.455 65 W N -0.391 120.916 121.300 0.012 0.000 2.410 65 W HA 0.483 5.139 4.660 -0.006 0.000 0.400 65 W C 1.213 177.741 176.519 0.015 0.000 0.777 65 W CA -0.613 56.739 57.345 0.011 0.000 2.632 65 W CB -0.580 28.893 29.460 0.021 0.000 1.504 65 W HN 0.517 nan 8.180 nan 0.000 0.757 66 G N 1.051 109.973 108.800 0.204 0.000 2.179 66 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.260 66 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.260 66 G C 0.359 175.338 174.900 0.130 0.000 0.977 66 G CA -0.106 45.076 45.100 0.137 0.000 0.641 66 G HN 0.228 nan 8.290 nan 0.000 0.533 67 N N 1.479 120.258 118.700 0.133 0.000 2.466 67 N HA 0.566 5.302 4.740 -0.005 0.000 0.294 67 N C -2.364 173.196 175.510 0.084 0.000 1.129 67 N CA -1.164 51.952 53.050 0.109 0.000 0.931 67 N CB 1.940 40.491 38.487 0.107 0.000 1.193 67 N HN 0.184 nan 8.380 nan 0.000 0.500 68 P HA 0.097 nan 4.420 nan 0.000 0.274 68 P C -0.364 176.972 177.300 0.061 0.000 1.246 68 P CA -0.123 63.013 63.100 0.060 0.000 0.795 68 P CB 0.245 31.976 31.700 0.051 0.000 1.006 69 T N 0.640 115.228 114.554 0.057 0.000 2.908 69 T HA 0.094 4.441 4.350 -0.005 0.000 0.301 69 T C 0.488 175.236 174.700 0.080 0.000 1.019 69 T CA -0.109 62.033 62.100 0.070 0.000 1.152 69 T CB -0.176 68.733 68.868 0.068 0.000 0.966 69 T HN 0.100 nan 8.240 nan 0.000 0.540 70 V N 4.824 124.807 119.914 0.114 0.000 2.763 70 V HA 0.317 4.434 4.120 -0.005 0.000 0.306 70 V C 0.998 177.169 176.094 0.128 0.000 1.059 70 V CA -0.142 62.241 62.300 0.139 0.000 1.138 70 V CB 0.407 32.355 31.823 0.209 0.000 0.940 70 V HN 1.137 nan 8.190 nan 0.000 0.489 71 T N 2.297 116.822 114.554 -0.049 0.000 2.906 71 T HA 0.492 4.839 4.350 -0.005 0.000 0.295 71 T C -2.038 172.314 174.700 -0.580 0.000 1.075 71 T CA -1.963 59.950 62.100 -0.311 0.000 1.005 71 T CB 2.309 71.069 68.868 -0.181 0.000 1.136 71 T HN 0.382 nan 8.240 nan 0.000 0.498 72 P HA -0.032 nan 4.420 nan 0.000 0.220 72 P C 0.970 178.092 177.300 -0.296 0.000 1.148 72 P CA 1.025 63.705 63.100 -0.700 0.000 0.803 72 P CB 0.157 31.513 31.700 -0.573 0.000 0.782 73 E N -0.331 119.723 120.200 -0.243 0.000 2.153 73 E HA -0.146 4.200 4.350 -0.005 0.000 0.194 73 E C 1.906 178.398 176.600 -0.179 0.000 0.988 73 E CA 0.566 56.867 56.400 -0.165 0.000 0.811 73 E CB -1.154 28.470 29.700 -0.128 0.000 0.746 73 E HN 0.120 nan 8.360 nan 0.000 0.466 74 L N 0.512 121.622 121.223 -0.189 0.000 2.012 74 L HA -0.175 4.161 4.340 -0.005 0.000 0.210 74 L C 1.774 178.449 176.870 -0.326 0.000 1.073 74 L CA 1.657 56.355 54.840 -0.236 0.000 0.748 74 L CB -0.382 41.592 42.059 -0.142 0.000 0.891 74 L HN 0.132 nan 8.230 nan 0.000 0.431 75 I N -0.363 120.088 120.570 -0.198 0.000 2.315 75 I HA -0.239 3.928 4.170 -0.005 0.000 0.248 75 I C 2.413 178.429 176.117 -0.169 0.000 1.117 75 I CA 1.189 62.395 61.300 -0.157 0.000 1.404 75 I CB -1.343 36.672 38.000 0.025 0.000 1.071 75 I HN 0.361 nan 8.210 nan 0.000 0.419 76 K N 0.872 121.188 120.400 -0.140 0.000 2.103 76 K HA -0.235 4.082 4.320 -0.005 0.000 0.207 76 K C 2.129 178.640 176.600 -0.149 0.000 1.048 76 K CA 1.354 57.574 56.287 -0.111 0.000 0.930 76 K CB -0.139 32.309 32.500 -0.087 0.000 0.716 76 K HN 0.086 nan 8.250 nan 0.000 0.444 77 K N 1.213 121.474 120.400 -0.233 0.000 2.026 77 K HA -0.106 4.211 4.320 -0.005 0.000 0.208 77 K C 1.908 178.292 176.600 -0.361 0.000 1.048 77 K CA 1.022 57.149 56.287 -0.268 0.000 0.929 77 K CB -0.203 32.092 32.500 -0.343 0.000 0.713 77 K HN -0.101 nan 8.250 nan 0.000 0.439 78 V N 1.348 120.869 119.914 -0.656 0.000 2.343 78 V HA -0.263 3.854 4.120 -0.005 0.000 0.247 78 V C 2.399 178.442 176.094 -0.086 0.000 1.051 78 V CA 2.130 64.025 62.300 -0.675 0.000 1.036 78 V CB -0.510 30.619 31.823 -1.157 0.000 0.654 78 V HN 0.426 nan 8.190 nan 0.000 0.451 79 K N 0.486 120.838 120.400 -0.080 0.000 2.032 79 K HA -0.203 4.114 4.320 -0.005 0.000 0.209 79 K C 2.204 178.825 176.600 0.034 0.000 1.048 79 K CA 1.671 57.977 56.287 0.032 0.000 0.927 79 K CB -0.402 32.107 32.500 0.014 0.000 0.712 79 K HN 0.409 nan 8.250 nan 0.000 0.441 80 A N 1.002 123.821 122.820 -0.002 0.000 1.986 80 A HA -0.142 4.175 4.320 -0.005 0.000 0.220 80 A C 2.229 179.837 177.584 0.040 0.000 1.171 80 A CA 1.927 53.970 52.037 0.010 0.000 0.640 80 A CB -0.742 18.256 19.000 -0.004 0.000 0.811 80 A HN 0.518 nan 8.150 nan 0.000 0.451 81 A N -2.234 120.646 122.820 0.101 0.000 2.168 81 A HA 0.364 4.680 4.320 -0.005 0.000 0.215 81 A C 1.892 179.456 177.584 -0.033 0.000 1.152 81 A CA 1.483 53.598 52.037 0.131 0.000 0.716 81 A CB -0.733 18.511 19.000 0.407 0.000 0.794 81 A HN 1.863 nan 8.150 nan 0.000 0.465 82 G N -2.625 106.150 108.800 -0.041 0.000 2.211 82 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.201 82 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.201 82 G C 0.011 174.814 174.900 -0.161 0.000 0.997 82 G CA -0.174 44.842 45.100 -0.140 0.000 0.652 82 G HN 0.280 nan 8.290 nan 0.000 0.500 83 F N 1.229 121.218 119.950 0.066 0.000 2.471 83 F HA 0.543 5.070 4.527 -0.001 0.000 0.353 83 F C 1.603 177.464 175.800 0.100 0.000 1.113 83 F CA 0.445 58.510 58.000 0.108 0.000 1.262 83 F CB 1.149 40.231 39.000 0.138 0.000 1.146 83 F HN -0.083 nan 8.300 nan 0.000 0.578 84 K N 0.392 120.978 120.400 0.310 0.000 2.440 84 K HA 0.153 4.470 4.320 -0.005 0.000 0.207 84 K C -0.377 176.395 176.600 0.288 0.000 1.112 84 K CA 0.138 56.566 56.287 0.234 0.000 1.036 84 K CB 0.676 33.275 32.500 0.165 0.000 0.935 84 K HN 0.633 nan 8.250 nan 0.000 0.564 85 S N 0.377 116.268 115.700 0.318 0.000 2.549 85 S HA 0.585 5.051 4.470 -0.005 0.000 0.280 85 S C -0.679 174.108 174.600 0.312 0.000 1.109 85 S CA -1.010 57.378 58.200 0.313 0.000 0.905 85 S CB 1.888 65.246 63.200 0.262 0.000 1.081 85 S HN -0.079 nan 8.310 nan 0.000 0.477 86 I N 1.685 122.421 120.570 0.277 0.000 2.465 86 I HA 0.509 4.675 4.170 -0.005 0.000 0.291 86 I C 0.134 176.371 176.117 0.199 0.000 1.014 86 I CA -0.546 60.914 61.300 0.267 0.000 1.093 86 I CB 1.855 40.020 38.000 0.274 0.000 1.267 86 I HN 0.815 nan 8.210 nan 0.000 0.431 87 R N 6.140 126.726 120.500 0.144 0.000 2.407 87 R HA 0.693 5.030 4.340 -0.005 0.000 0.303 87 R C -1.143 175.187 176.300 0.051 0.000 0.981 87 R CA -0.509 55.658 56.100 0.112 0.000 0.905 87 R CB 1.313 31.685 30.300 0.120 0.000 1.099 87 R HN 0.604 nan 8.270 nan 0.000 0.459 88 I N 6.744 127.352 120.570 0.062 0.000 2.502 88 I HA 0.291 4.458 4.170 -0.005 0.000 0.276 88 I C -2.215 173.915 176.117 0.022 0.000 1.057 88 I CA -2.475 58.833 61.300 0.012 0.000 1.163 88 I CB 1.862 39.857 38.000 -0.008 0.000 1.288 88 I HN 0.402 nan 8.210 nan 0.000 0.479 89 P HA 0.064 nan 4.420 nan 0.000 0.263 89 P C -0.795 176.483 177.300 -0.038 0.000 1.195 89 P CA 0.134 63.213 63.100 -0.036 0.000 0.762 89 P CB 0.710 32.194 31.700 -0.360 0.000 0.799 90 V N 3.168 123.109 119.914 0.046 0.000 2.638 90 V HA 0.386 4.503 4.120 -0.005 0.000 0.306 90 V C 0.036 176.171 176.094 0.070 0.000 1.052 90 V CA -0.498 61.792 62.300 -0.016 0.000 0.885 90 V CB 2.159 33.880 31.823 -0.170 0.000 0.999 90 V HN 0.354 nan 8.190 nan 0.000 0.424 91 S N 2.126 117.860 115.700 0.056 0.000 2.565 91 S HA 0.662 5.129 4.470 -0.005 0.000 0.290 91 S C -0.274 174.299 174.600 -0.045 0.000 1.150 91 S CA -0.304 57.951 58.200 0.091 0.000 1.058 91 S CB 1.414 64.643 63.200 0.048 0.000 1.032 91 S HN 0.667 nan 8.310 nan 0.000 0.510 92 Y N 1.441 121.874 120.300 0.223 0.000 2.439 92 Y HA 0.333 4.880 4.550 -0.006 0.000 0.281 92 Y C 1.375 177.314 175.900 0.065 0.000 1.145 92 Y CA -0.211 58.017 58.100 0.213 0.000 1.252 92 Y CB -0.481 38.108 38.460 0.215 0.000 1.271 92 Y HN 0.542 nan 8.280 nan 0.000 0.516 93 L N -0.639 120.788 121.223 0.341 0.000 5.891 93 L HA -0.501 3.836 4.340 -0.005 0.000 0.053 93 L C 1.002 177.913 176.870 0.067 0.000 2.528 93 L CA 1.303 56.273 54.840 0.217 0.000 1.612 93 L CB -1.168 40.954 42.059 0.104 0.000 2.817 93 L HN 0.223 nan 8.230 nan 0.000 0.990 94 N N 0.455 119.144 118.700 -0.018 0.000 2.515 94 N HA -0.023 4.713 4.740 -0.005 0.000 0.185 94 N C 1.048 176.513 175.510 -0.074 0.000 1.109 94 N CA 1.048 54.069 53.050 -0.050 0.000 0.903 94 N CB -0.651 37.802 38.487 -0.057 0.000 0.969 94 N HN 0.437 nan 8.380 nan 0.000 0.450 95 N N 0.174 118.808 118.700 -0.110 0.000 2.571 95 N HA 0.037 4.773 4.740 -0.005 0.000 0.189 95 N C -0.219 175.317 175.510 0.044 0.000 1.154 95 N CA 0.127 53.124 53.050 -0.088 0.000 0.907 95 N CB 0.300 38.618 38.487 -0.282 0.000 0.977 95 N HN 0.191 nan 8.380 nan 0.000 0.449 96 I N 1.112 121.704 120.570 0.037 0.000 2.325 96 I HA 0.163 4.330 4.170 -0.005 0.000 0.291 96 I C 1.213 177.326 176.117 -0.007 0.000 1.019 96 I CA -0.746 60.567 61.300 0.022 0.000 1.302 96 I CB 1.177 39.141 38.000 -0.060 0.000 1.401 96 I HN -0.066 nan 8.210 nan 0.000 0.485 97 G N 4.134 112.934 108.800 0.001 0.000 2.683 97 G HA2 0.256 4.213 3.960 -0.005 0.000 0.260 97 G HA3 0.256 4.213 3.960 -0.005 0.000 0.260 97 G C 0.232 175.093 174.900 -0.066 0.000 1.238 97 G CA -0.439 44.641 45.100 -0.034 0.000 0.934 97 G HN 0.691 nan 8.290 nan 0.000 0.534 98 S N -0.889 114.736 115.700 -0.125 0.000 2.608 98 S HA 0.576 5.043 4.470 -0.005 0.000 0.261 98 S C 0.610 174.921 174.600 -0.482 0.000 1.314 98 S CA -0.015 58.063 58.200 -0.204 0.000 0.992 98 S CB 0.951 64.060 63.200 -0.151 0.000 0.935 98 S HN 1.411 nan 8.310 nan 0.000 0.564 99 A N 1.504 123.937 122.820 -0.644 0.000 2.425 99 A HA 0.495 4.811 4.320 -0.005 0.000 0.242 99 A C -0.963 176.338 177.584 -0.471 0.000 1.077 99 A CA -1.172 50.295 52.037 -0.950 0.000 0.781 99 A CB -0.584 18.064 19.000 -0.587 0.000 1.020 99 A HN 0.842 nan 8.150 nan 0.000 0.494 100 P HA 0.071 nan 4.420 nan 0.000 0.255 100 P C 0.173 177.232 177.300 -0.402 0.000 1.248 100 P CA 0.547 63.400 63.100 -0.411 0.000 0.807 100 P CB 0.104 31.706 31.700 -0.162 0.000 1.150 101 N N -0.763 117.707 118.700 -0.383 0.000 2.409 101 N HA -0.015 4.722 4.740 -0.005 0.000 0.174 101 N C -0.363 175.109 175.510 -0.064 0.000 1.037 101 N CA -0.007 52.944 53.050 -0.165 0.000 0.898 101 N CB -0.625 37.795 38.487 -0.112 0.000 1.010 101 N HN -0.126 nan 8.380 nan 0.000 0.445 102 Y N 0.216 120.458 120.300 -0.096 0.000 3.305 102 Y HA -0.242 4.304 4.550 -0.005 0.000 0.212 102 Y C -0.336 175.502 175.900 -0.103 0.000 1.248 102 Y CA 0.017 58.037 58.100 -0.132 0.000 1.359 102 Y CB -3.010 35.342 38.460 -0.179 0.000 1.407 102 Y HN -0.047 nan 8.280 nan 0.000 0.572 103 T N 1.593 116.154 114.554 0.013 0.000 2.867 103 T HA 0.356 4.703 4.350 -0.005 0.000 0.297 103 T C 0.866 175.585 174.700 0.032 0.000 0.989 103 T CA -0.220 61.886 62.100 0.010 0.000 1.159 103 T CB 0.615 69.476 68.868 -0.011 0.000 0.928 103 T HN 0.216 nan 8.240 nan 0.000 0.538 104 I N 3.811 124.412 120.570 0.051 0.000 2.395 104 I HA 0.124 4.291 4.170 -0.005 0.000 0.289 104 I C 0.967 177.158 176.117 0.123 0.000 1.023 104 I CA -0.483 60.890 61.300 0.121 0.000 1.350 104 I CB 0.528 38.631 38.000 0.171 0.000 1.409 104 I HN 0.630 nan 8.210 nan 0.000 0.507 105 N N 4.995 123.780 118.700 0.142 0.000 2.301 105 N HA -0.081 4.656 4.740 -0.005 0.000 0.267 105 N C 1.140 176.731 175.510 0.135 0.000 1.304 105 N CA 0.080 53.200 53.050 0.117 0.000 0.851 105 N CB 0.717 39.273 38.487 0.116 0.000 1.070 105 N HN 0.805 nan 8.380 nan 0.000 0.483 106 A N 3.502 126.366 122.820 0.073 0.000 1.927 106 A HA -0.268 4.049 4.320 -0.005 0.000 0.220 106 A C 2.252 179.871 177.584 0.058 0.000 1.185 106 A CA 2.071 54.136 52.037 0.046 0.000 0.639 106 A CB -0.789 18.222 19.000 0.019 0.000 0.820 106 A HN 0.809 nan 8.150 nan 0.000 0.451 107 A N -1.894 120.975 122.820 0.082 0.000 2.019 107 A HA -0.159 4.158 4.320 -0.005 0.000 0.219 107 A C 2.069 179.751 177.584 0.164 0.000 1.164 107 A CA 1.218 53.311 52.037 0.093 0.000 0.644 107 A CB -0.772 18.281 19.000 0.088 0.000 0.805 107 A HN 0.875 nan 8.150 nan 0.000 0.449 108 W N 0.348 121.629 121.300 -0.031 0.000 2.407 108 W HA -0.106 4.550 4.660 -0.006 0.000 0.305 108 W C 1.584 178.084 176.519 -0.031 0.000 1.196 108 W CA 1.146 58.462 57.345 -0.048 0.000 1.311 108 W CB -0.137 29.289 29.460 -0.057 0.000 1.135 108 W HN 0.287 nan 8.180 nan 0.000 0.514 109 L N 1.093 122.287 121.223 -0.048 0.000 2.046 109 L HA -0.310 4.027 4.340 -0.005 0.000 0.208 109 L C 2.275 179.041 176.870 -0.172 0.000 1.077 109 L CA 1.354 56.109 54.840 -0.142 0.000 0.747 109 L CB -1.159 40.863 42.059 -0.062 0.000 0.896 109 L HN -0.002 nan 8.230 nan 0.000 0.432 110 N N 0.012 118.648 118.700 -0.106 0.000 2.166 110 N HA -0.205 4.532 4.740 -0.005 0.000 0.186 110 N C 1.947 177.385 175.510 -0.121 0.000 1.019 110 N CA 1.063 54.052 53.050 -0.101 0.000 0.856 110 N CB -0.299 38.158 38.487 -0.049 0.000 0.993 110 N HN 0.199 nan 8.380 nan 0.000 0.426 111 R N 1.401 121.821 120.500 -0.133 0.000 2.066 111 R HA 0.109 4.446 4.340 -0.005 0.000 0.232 111 R C 2.128 178.251 176.300 -0.295 0.000 1.131 111 R CA 0.939 56.940 56.100 -0.166 0.000 0.955 111 R CB -0.784 29.472 30.300 -0.074 0.000 0.851 111 R HN 0.191 nan 8.270 nan 0.000 0.432 112 I N 0.598 120.894 120.570 -0.457 0.000 2.208 112 I HA -0.311 3.856 4.170 -0.005 0.000 0.245 112 I C 2.670 178.709 176.117 -0.131 0.000 1.097 112 I CA 1.803 62.858 61.300 -0.408 0.000 1.363 112 I CB -0.396 37.311 38.000 -0.488 0.000 1.051 112 I HN 0.399 nan 8.210 nan 0.000 0.413 113 Q N 0.339 120.109 119.800 -0.050 0.000 2.119 113 Q HA -0.236 4.101 4.340 -0.005 0.000 0.201 113 Q C 2.293 178.244 176.000 -0.081 0.000 0.972 113 Q CA 1.226 57.044 55.803 0.025 0.000 0.847 113 Q CB 0.094 28.712 28.738 -0.200 0.000 0.903 113 Q HN 0.458 nan 8.270 nan 0.000 0.433 114 Q N -0.263 119.423 119.800 -0.191 0.000 2.061 114 Q HA -0.141 4.196 4.340 -0.005 0.000 0.204 114 Q C 2.248 177.772 176.000 -0.794 0.000 0.984 114 Q CA 1.513 57.104 55.803 -0.355 0.000 0.846 114 Q CB -0.411 28.162 28.738 -0.274 0.000 0.902 114 Q HN 0.310 nan 8.270 nan 0.000 0.421 115 V N 0.369 119.908 119.914 -0.626 0.000 2.307 115 V HA -0.206 3.911 4.120 -0.005 0.000 0.245 115 V C 2.565 178.480 176.094 -0.297 0.000 1.045 115 V CA 1.384 63.330 62.300 -0.590 0.000 1.024 115 V CB -0.762 30.919 31.823 -0.238 0.000 0.651 115 V HN 0.086 nan 8.190 nan 0.000 0.449 116 V N 0.404 120.215 119.914 -0.171 0.000 2.282 116 V HA -0.324 3.793 4.120 -0.005 0.000 0.249 116 V C 2.343 178.482 176.094 0.075 0.000 1.057 116 V CA 2.361 64.627 62.300 -0.057 0.000 1.032 116 V CB -0.826 30.912 31.823 -0.141 0.000 0.645 116 V HN 0.556 nan 8.190 nan 0.000 0.447 117 D N -0.767 119.666 120.400 0.055 0.000 2.116 117 D HA -0.206 4.431 4.640 -0.005 0.000 0.193 117 D C 2.067 178.511 176.300 0.241 0.000 0.998 117 D CA 1.585 55.699 54.000 0.189 0.000 0.836 117 D CB -0.451 40.424 40.800 0.124 0.000 0.951 117 D HN 0.522 nan 8.370 nan 0.000 0.449 118 Y N 0.968 121.348 120.300 0.132 0.000 2.181 118 Y HA -0.171 4.375 4.550 -0.006 0.000 0.284 118 Y C 2.466 178.429 175.900 0.105 0.000 1.179 118 Y CA 0.631 58.788 58.100 0.095 0.000 1.179 118 Y CB -1.165 37.331 38.460 0.060 0.000 0.973 118 Y HN -0.024 nan 8.280 nan 0.000 0.519 119 A N -1.498 121.489 122.820 0.279 0.000 1.887 119 A HA -0.109 4.208 4.320 -0.005 0.000 0.212 119 A C 2.101 179.820 177.584 0.225 0.000 1.198 119 A CA 0.763 52.933 52.037 0.221 0.000 0.628 119 A CB -1.224 17.898 19.000 0.204 0.000 0.847 119 A HN 0.443 nan 8.150 nan 0.000 0.449 120 Y N 1.469 121.852 120.300 0.138 0.000 2.224 120 Y HA -0.183 4.364 4.550 -0.005 0.000 0.289 120 Y C 1.847 177.815 175.900 0.114 0.000 1.146 120 Y CA 2.022 60.207 58.100 0.141 0.000 1.182 120 Y CB -0.083 38.526 38.460 0.249 0.000 0.983 120 Y HN 0.307 nan 8.280 nan 0.000 0.524 121 N N 0.328 119.198 118.700 0.285 0.000 2.512 121 N HA -0.109 4.628 4.740 -0.005 0.000 0.183 121 N C 0.987 176.536 175.510 0.065 0.000 1.073 121 N CA 0.900 54.047 53.050 0.161 0.000 0.911 121 N CB -0.159 38.445 38.487 0.194 0.000 0.964 121 N HN 0.443 nan 8.380 nan 0.000 0.447 122 E N -0.406 119.833 120.200 0.065 0.000 2.479 122 E HA 0.136 4.482 4.350 -0.005 0.000 0.193 122 E C 0.868 177.463 176.600 -0.008 0.000 1.049 122 E CA -0.047 56.373 56.400 0.034 0.000 0.870 122 E CB -0.075 29.657 29.700 0.054 0.000 0.944 122 E HN 0.332 nan 8.360 nan 0.000 0.492 123 G N 1.344 110.098 108.800 -0.077 0.000 2.148 123 G HA2 -0.293 3.663 3.960 -0.005 0.000 0.254 123 G HA3 -0.293 3.663 3.960 -0.005 0.000 0.254 123 G C 0.281 175.125 174.900 -0.095 0.000 0.981 123 G CA 0.465 45.488 45.100 -0.128 0.000 0.670 123 G HN 0.213 nan 8.290 nan 0.000 0.528 124 L N -0.886 120.316 121.223 -0.034 0.000 2.439 124 L HA 0.642 4.979 4.340 -0.005 0.000 0.259 124 L C 0.860 177.734 176.870 0.006 0.000 1.129 124 L CA -1.460 53.421 54.840 0.069 0.000 0.803 124 L CB 0.429 42.575 42.059 0.145 0.000 1.161 124 L HN 0.054 nan 8.230 nan 0.000 0.462 125 Y N 0.256 120.614 120.300 0.096 0.000 2.309 125 Y HA 0.423 4.970 4.550 -0.005 0.000 0.327 125 Y C 0.046 176.038 175.900 0.153 0.000 1.172 125 Y CA -0.226 57.947 58.100 0.120 0.000 1.280 125 Y CB 1.175 39.692 38.460 0.095 0.000 1.234 125 Y HN 0.077 nan 8.280 nan 0.000 0.512 126 V N 5.116 125.205 119.914 0.291 0.000 2.686 126 V HA 0.419 4.536 4.120 -0.005 0.000 0.306 126 V C -0.588 175.632 176.094 0.209 0.000 1.065 126 V CA -1.014 61.421 62.300 0.226 0.000 0.894 126 V CB 1.923 33.868 31.823 0.203 0.000 1.004 126 V HN 0.530 nan 8.190 nan 0.000 0.424 127 I N 5.767 126.448 120.570 0.184 0.000 2.406 127 I HA 0.571 4.738 4.170 -0.005 0.000 0.290 127 I C -0.355 175.856 176.117 0.156 0.000 0.999 127 I CA -0.558 60.859 61.300 0.195 0.000 1.124 127 I CB 1.738 39.856 38.000 0.196 0.000 1.289 127 I HN 0.622 nan 8.210 nan 0.000 0.441 128 I N 4.098 124.779 120.570 0.186 0.000 2.493 128 I HA 0.605 4.772 4.170 -0.005 0.000 0.298 128 I C -0.816 175.454 176.117 0.256 0.000 0.998 128 I CA -0.417 60.960 61.300 0.130 0.000 1.137 128 I CB 1.759 39.718 38.000 -0.067 0.000 1.310 128 I HN 0.720 nan 8.210 nan 0.000 0.445 129 N N 5.504 124.333 118.700 0.216 0.000 3.091 129 N HA 0.633 5.370 4.740 -0.005 0.000 0.329 129 N C -1.309 174.331 175.510 0.217 0.000 1.430 129 N CA -1.113 52.104 53.050 0.278 0.000 0.755 129 N CB 2.202 40.839 38.487 0.250 0.000 1.626 129 N HN 0.571 nan 8.380 nan 0.000 0.614 130 I N 0.688 121.379 120.570 0.202 0.000 2.355 130 I HA 0.190 4.356 4.170 -0.005 0.000 0.288 130 I C 0.112 176.308 176.117 0.132 0.000 0.999 130 I CA -0.363 61.034 61.300 0.163 0.000 1.163 130 I CB 1.250 39.265 38.000 0.025 0.000 1.316 130 I HN 0.707 nan 8.210 nan 0.000 0.454 131 H N 4.351 123.472 119.070 0.086 0.000 2.343 131 H HA 0.204 4.756 4.556 -0.006 0.000 0.322 131 H C 1.959 177.303 175.328 0.028 0.000 1.194 131 H CA 1.558 57.639 56.048 0.056 0.000 1.780 131 H CB 0.080 29.926 29.762 0.138 0.000 1.521 131 H HN 0.601 nan 8.280 nan 0.000 0.638 132 G N -0.229 108.765 108.800 0.324 0.000 2.432 132 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.219 132 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.219 132 G C 0.897 175.874 174.900 0.128 0.000 1.135 132 G CA 1.216 46.516 45.100 0.334 0.000 0.767 132 G HN 0.480 nan 8.290 nan 0.000 0.550 133 D N 0.345 120.746 120.400 0.003 0.000 2.182 133 D HA -0.016 4.621 4.640 -0.005 0.000 0.201 133 D C 2.476 178.455 176.300 -0.534 0.000 0.986 133 D CA 1.212 55.067 54.000 -0.241 0.000 0.847 133 D CB -0.266 40.390 40.800 -0.240 0.000 0.942 133 D HN 0.337 nan 8.370 nan 0.000 0.467 134 G N -1.368 107.150 108.800 -0.471 0.000 2.920 134 G HA2 -0.064 3.893 3.960 -0.005 0.000 0.208 134 G HA3 -0.064 3.893 3.960 -0.005 0.000 0.208 134 G C -0.251 174.384 174.900 -0.442 0.000 1.159 134 G CA -0.143 44.631 45.100 -0.544 0.000 0.784 134 G HN 0.154 nan 8.290 nan 0.000 0.535 135 Y N 0.246 120.416 120.300 -0.216 0.000 2.320 135 Y HA 0.275 4.822 4.550 -0.006 0.000 0.334 135 Y C 1.203 177.004 175.900 -0.165 0.000 1.055 135 Y CA -1.148 56.855 58.100 -0.161 0.000 1.143 135 Y CB 1.305 39.719 38.460 -0.077 0.000 1.193 135 Y HN -0.031 nan 8.280 nan 0.000 0.477 136 N N 0.361 119.046 118.700 -0.026 0.000 2.223 136 N HA -0.174 4.562 4.740 -0.005 0.000 0.185 136 N C 1.542 177.028 175.510 -0.040 0.000 1.016 136 N CA 1.506 54.502 53.050 -0.090 0.000 0.863 136 N CB 0.090 38.456 38.487 -0.201 0.000 0.983 136 N HN 0.593 nan 8.380 nan 0.000 0.429 137 S N -0.930 114.758 115.700 -0.020 0.000 2.593 137 S HA 0.142 4.609 4.470 -0.005 0.000 0.217 137 S C 0.407 174.997 174.600 -0.017 0.000 0.966 137 S CA -0.358 57.811 58.200 -0.051 0.000 0.914 137 S CB 0.140 63.272 63.200 -0.113 0.000 0.776 137 S HN -0.115 nan 8.310 nan 0.000 0.523 138 V N 2.647 122.592 119.914 0.052 0.000 2.370 138 V HA 0.312 4.429 4.120 -0.005 0.000 0.279 138 V C 0.208 176.357 176.094 0.093 0.000 1.029 138 V CA -0.731 61.632 62.300 0.105 0.000 0.870 138 V CB 1.363 33.311 31.823 0.208 0.000 0.984 138 V HN 0.475 nan 8.190 nan 0.000 0.451 139 Q N 2.932 122.783 119.800 0.086 0.000 2.263 139 Q HA 0.295 4.632 4.340 -0.005 0.000 0.289 139 Q C 1.261 177.311 176.000 0.084 0.000 1.061 139 Q CA 1.226 57.071 55.803 0.070 0.000 0.927 139 Q CB 0.411 29.185 28.738 0.060 0.000 1.154 139 Q HN 1.168 nan 8.270 nan 0.000 0.378 140 G N 2.595 111.447 108.800 0.088 0.000 2.176 140 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.253 140 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.253 140 G C 0.373 175.400 174.900 0.212 0.000 0.979 140 G CA -0.182 44.996 45.100 0.129 0.000 0.641 140 G HN 0.948 nan 8.290 nan 0.000 0.530 141 G N 0.081 108.965 108.800 0.139 0.000 2.380 141 G HA2 0.377 4.334 3.960 -0.005 0.000 0.242 141 G HA3 0.377 4.334 3.960 -0.005 0.000 0.242 141 G C 0.961 175.913 174.900 0.086 0.000 1.298 141 G CA 0.690 45.829 45.100 0.065 0.000 0.878 141 G HN 1.131 nan 8.290 nan 0.000 0.542 142 W N 1.582 122.852 121.300 -0.050 0.000 2.120 142 W HA 0.191 4.848 4.660 -0.005 0.000 0.227 142 W C -0.288 176.154 176.519 -0.129 0.000 0.910 142 W CA -0.473 56.827 57.345 -0.074 0.000 1.111 142 W CB 0.032 29.455 29.460 -0.061 0.000 0.887 142 W HN 0.372 nan 8.180 nan 0.000 0.598 143 L N 3.894 124.543 121.223 -0.955 0.000 2.423 143 L HA 0.416 4.752 4.340 -0.005 0.000 0.249 143 L C -0.703 175.857 176.870 -0.517 0.000 1.276 143 L CA -0.036 54.215 54.840 -0.981 0.000 1.199 143 L CB -0.512 40.711 42.059 -1.394 0.000 1.407 143 L HN -0.063 nan 8.230 nan 0.000 0.410 144 L N 3.699 124.763 121.223 -0.265 0.000 2.294 144 L HA 0.308 4.645 4.340 -0.005 0.000 0.283 144 L C 1.400 178.209 176.870 -0.101 0.000 1.015 144 L CA -0.754 53.970 54.840 -0.193 0.000 0.831 144 L CB 1.546 43.502 42.059 -0.172 0.000 1.217 144 L HN 0.298 nan 8.230 nan 0.000 0.420 145 V N 0.352 120.187 119.914 -0.130 0.000 2.867 145 V HA -0.206 3.911 4.120 -0.005 0.000 0.260 145 V C 1.351 177.153 176.094 -0.486 0.000 1.099 145 V CA 2.003 64.206 62.300 -0.162 0.000 1.122 145 V CB -1.142 30.596 31.823 -0.142 0.000 0.708 145 V HN 1.050 nan 8.190 nan 0.000 0.490 146 N N 0.774 119.087 118.700 -0.645 0.000 2.270 146 N HA 0.290 5.027 4.740 -0.005 0.000 0.198 146 N C 0.942 176.277 175.510 -0.291 0.000 1.117 146 N CA 0.414 52.948 53.050 -0.859 0.000 0.845 146 N CB 0.113 38.110 38.487 -0.816 0.000 0.980 146 N HN 0.533 nan 8.380 nan 0.000 0.486 147 G N -0.594 108.109 108.800 -0.163 0.000 2.441 147 G HA2 0.342 4.299 3.960 -0.005 0.000 0.243 147 G HA3 0.342 4.299 3.960 -0.005 0.000 0.243 147 G C 0.891 175.799 174.900 0.014 0.000 1.281 147 G CA -0.400 44.674 45.100 -0.042 0.000 0.854 147 G HN 0.253 nan 8.290 nan 0.000 0.560 148 G N 0.370 109.189 108.800 0.033 0.000 2.551 148 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.216 148 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.216 148 G C 0.908 175.845 174.900 0.062 0.000 1.137 148 G CA 0.301 45.433 45.100 0.054 0.000 0.798 148 G HN 0.823 nan 8.290 nan 0.000 0.536 149 N N 0.209 118.947 118.700 0.063 0.000 3.324 149 N HA 0.177 4.914 4.740 -0.005 0.000 0.302 149 N C 1.085 176.650 175.510 0.093 0.000 1.360 149 N CA -0.402 52.692 53.050 0.073 0.000 1.190 149 N CB 0.688 39.217 38.487 0.070 0.000 1.462 149 N HN -0.066 nan 8.380 nan 0.000 0.532 150 Q N 0.300 120.161 119.800 0.101 0.000 2.119 150 Q HA -0.093 4.243 4.340 -0.005 0.000 0.201 150 Q C 1.425 177.508 176.000 0.138 0.000 0.972 150 Q CA 1.464 57.349 55.803 0.135 0.000 0.847 150 Q CB -0.303 28.517 28.738 0.136 0.000 0.903 150 Q HN 0.602 nan 8.270 nan 0.000 0.433 151 T N 1.219 115.840 114.554 0.111 0.000 2.788 151 T HA -0.092 4.254 4.350 -0.005 0.000 0.268 151 T C 1.840 176.604 174.700 0.107 0.000 1.044 151 T CA 1.332 63.496 62.100 0.106 0.000 1.139 151 T CB -0.152 68.768 68.868 0.086 0.000 0.867 151 T HN 0.395 nan 8.240 nan 0.000 0.454 152 A N 0.880 123.761 122.820 0.101 0.000 1.929 152 A HA 0.074 4.391 4.320 -0.005 0.000 0.216 152 A C 2.253 179.881 177.584 0.073 0.000 1.176 152 A CA 0.905 53.000 52.037 0.096 0.000 0.628 152 A CB -0.630 18.427 19.000 0.094 0.000 0.816 152 A HN 0.504 nan 8.150 nan 0.000 0.444 153 I N -0.514 120.125 120.570 0.114 0.000 2.202 153 I HA -0.247 3.920 4.170 -0.005 0.000 0.242 153 I C 2.396 178.606 176.117 0.154 0.000 1.091 153 I CA 1.506 62.902 61.300 0.160 0.000 1.368 153 I CB -0.210 37.866 38.000 0.128 0.000 1.058 153 I HN 0.245 nan 8.210 nan 0.000 0.410 154 K N 0.209 120.704 120.400 0.158 0.000 2.148 154 K HA -0.223 4.093 4.320 -0.005 0.000 0.204 154 K C 2.031 178.742 176.600 0.184 0.000 1.050 154 K CA 1.285 57.697 56.287 0.208 0.000 0.942 154 K CB -0.086 32.553 32.500 0.231 0.000 0.724 154 K HN 0.127 nan 8.250 nan 0.000 0.446 155 E N 1.677 121.940 120.200 0.105 0.000 2.072 155 E HA -0.174 4.172 4.350 -0.005 0.000 0.191 155 E C 1.821 178.372 176.600 -0.082 0.000 0.985 155 E CA 1.482 57.925 56.400 0.072 0.000 0.801 155 E CB 0.072 29.844 29.700 0.120 0.000 0.750 155 E HN 0.132 nan 8.360 nan 0.000 0.452 156 K N -1.095 119.078 120.400 -0.379 0.000 2.026 156 K HA -0.215 4.102 4.320 -0.005 0.000 0.208 156 K C 2.218 178.608 176.600 -0.350 0.000 1.048 156 K CA 1.442 57.129 56.287 -1.000 0.000 0.929 156 K CB -0.473 31.178 32.500 -1.415 0.000 0.713 156 K HN 0.201 nan 8.250 nan 0.000 0.439 157 Y N 1.843 122.126 120.300 -0.028 0.000 2.128 157 Y HA -0.294 4.253 4.550 -0.006 0.000 0.284 157 Y C 2.270 178.264 175.900 0.157 0.000 1.154 157 Y CA 2.336 60.550 58.100 0.190 0.000 1.149 157 Y CB -0.196 38.345 38.460 0.134 0.000 0.976 157 Y HN 0.067 nan 8.280 nan 0.000 0.505 158 K N 0.097 120.582 120.400 0.141 0.000 2.009 158 K HA -0.204 4.112 4.320 -0.005 0.000 0.210 158 K C 2.016 178.630 176.600 0.023 0.000 1.049 158 K CA 1.763 58.102 56.287 0.088 0.000 0.929 158 K CB -0.084 32.481 32.500 0.109 0.000 0.714 158 K HN 0.060 nan 8.250 nan 0.000 0.440 159 K N 0.615 121.015 120.400 -0.000 0.000 2.097 159 K HA -0.069 4.248 4.320 -0.005 0.000 0.206 159 K C 2.167 178.729 176.600 -0.063 0.000 1.049 159 K CA 0.926 57.217 56.287 0.006 0.000 0.933 159 K CB -0.432 32.130 32.500 0.103 0.000 0.717 159 K HN 0.092 nan 8.250 nan 0.000 0.442 160 V N -0.504 119.312 119.914 -0.162 0.000 2.270 160 V HA -0.194 3.923 4.120 -0.005 0.000 0.245 160 V C 2.029 177.894 176.094 -0.383 0.000 1.043 160 V CA 1.484 63.599 62.300 -0.308 0.000 1.014 160 V CB -0.515 31.073 31.823 -0.392 0.000 0.645 160 V HN 0.330 nan 8.190 nan 0.000 0.447 161 W N 0.027 121.134 121.300 -0.322 0.000 2.342 161 W HA -0.233 4.423 4.660 -0.006 0.000 0.297 161 W C 2.709 179.111 176.519 -0.194 0.000 1.213 161 W CA 1.703 58.872 57.345 -0.293 0.000 1.251 161 W CB -0.100 29.176 29.460 -0.307 0.000 1.136 161 W HN 0.248 nan 8.180 nan 0.000 0.526 162 Q N 0.219 120.068 119.800 0.081 0.000 2.061 162 Q HA -0.305 4.032 4.340 -0.005 0.000 0.204 162 Q C 2.139 178.152 176.000 0.020 0.000 0.984 162 Q CA 2.160 57.990 55.803 0.045 0.000 0.846 162 Q CB -0.232 28.517 28.738 0.018 0.000 0.902 162 Q HN 0.391 nan 8.270 nan 0.000 0.421 163 Q N -0.330 119.450 119.800 -0.034 0.000 2.083 163 Q HA -0.100 4.236 4.340 -0.005 0.000 0.198 163 Q C 2.107 178.075 176.000 -0.053 0.000 0.969 163 Q CA 1.334 57.109 55.803 -0.047 0.000 0.838 163 Q CB 0.004 28.701 28.738 -0.068 0.000 0.900 163 Q HN 0.437 nan 8.270 nan 0.000 0.436 164 I N 0.662 121.157 120.570 -0.125 0.000 2.226 164 I HA -0.285 3.882 4.170 -0.005 0.000 0.245 164 I C 2.382 178.539 176.117 0.067 0.000 1.100 164 I CA 1.121 62.366 61.300 -0.092 0.000 1.374 164 I CB -0.369 37.365 38.000 -0.442 0.000 1.057 164 I HN 0.157 nan 8.210 nan 0.000 0.413 165 A N 0.175 123.051 122.820 0.094 0.000 1.930 165 A HA -0.164 4.152 4.320 -0.005 0.000 0.217 165 A C 2.390 180.110 177.584 0.226 0.000 1.175 165 A CA 2.205 54.378 52.037 0.227 0.000 0.627 165 A CB -1.033 18.124 19.000 0.261 0.000 0.815 165 A HN 0.375 nan 8.150 nan 0.000 0.443 166 T N -0.126 114.495 114.554 0.112 0.000 2.746 166 T HA -0.150 4.196 4.350 -0.005 0.000 0.267 166 T C 2.056 176.774 174.700 0.031 0.000 1.039 166 T CA 1.862 64.002 62.100 0.066 0.000 1.142 166 T CB -0.184 68.697 68.868 0.022 0.000 0.866 166 T HN 0.472 nan 8.240 nan 0.000 0.444 167 K N 0.758 121.138 120.400 -0.034 0.000 2.103 167 K HA 0.008 4.324 4.320 -0.005 0.000 0.207 167 K C 1.036 177.423 176.600 -0.355 0.000 1.048 167 K CA 1.363 57.502 56.287 -0.246 0.000 0.930 167 K CB -0.430 31.843 32.500 -0.378 0.000 0.716 167 K HN 0.370 nan 8.250 nan 0.000 0.444 168 F N 0.186 120.200 119.950 0.106 0.000 2.639 168 F HA 0.176 4.700 4.527 -0.005 0.000 0.300 168 F C 1.682 177.682 175.800 0.334 0.000 1.109 168 F CA 0.150 58.255 58.000 0.175 0.000 1.335 168 F CB 0.039 39.102 39.000 0.105 0.000 1.014 168 F HN 0.026 nan 8.300 nan 0.000 0.537 169 S N -0.410 115.485 115.700 0.324 0.000 2.399 169 S HA -0.181 4.285 4.470 -0.005 0.000 0.231 169 S C 1.618 176.341 174.600 0.204 0.000 1.022 169 S CA 1.288 59.637 58.200 0.249 0.000 0.983 169 S CB -0.322 62.966 63.200 0.147 0.000 0.803 169 S HN 0.373 nan 8.310 nan 0.000 0.480 170 N N 0.378 119.192 118.700 0.189 0.000 2.398 170 N HA 0.132 4.869 4.740 -0.005 0.000 0.188 170 N C -0.704 174.823 175.510 0.030 0.000 1.122 170 N CA 0.198 53.290 53.050 0.070 0.000 0.866 170 N CB -0.135 38.335 38.487 -0.027 0.000 0.970 170 N HN 0.467 nan 8.380 nan 0.000 0.462 171 Y N 2.142 122.464 120.300 0.038 0.000 2.346 171 Y HA 0.017 4.563 4.550 -0.006 0.000 0.330 171 Y C 1.320 177.283 175.900 0.106 0.000 1.178 171 Y CA -0.891 57.202 58.100 -0.013 0.000 1.331 171 Y CB 0.336 38.713 38.460 -0.138 0.000 1.253 171 Y HN 0.132 nan 8.280 nan 0.000 0.529 172 N N 0.976 119.898 118.700 0.371 0.000 2.374 172 N HA -0.039 4.697 4.740 -0.005 0.000 0.284 172 N C 0.739 176.390 175.510 0.237 0.000 1.280 172 N CA 0.102 53.304 53.050 0.253 0.000 0.963 172 N CB 0.001 38.598 38.487 0.184 0.000 1.141 172 N HN 0.673 nan 8.380 nan 0.000 0.565 173 D N -0.676 119.825 120.400 0.168 0.000 2.271 173 D HA -0.240 4.396 4.640 -0.005 0.000 0.207 173 D C 1.020 177.458 176.300 0.230 0.000 0.983 173 D CA 1.079 55.209 54.000 0.216 0.000 0.878 173 D CB -0.185 40.769 40.800 0.258 0.000 0.920 173 D HN 0.532 nan 8.370 nan 0.000 0.479 174 R N -0.592 119.942 120.500 0.056 0.000 2.235 174 R HA 0.052 4.389 4.340 -0.005 0.000 0.213 174 R C 0.514 176.903 176.300 0.149 0.000 1.059 174 R CA -0.113 55.851 56.100 -0.226 0.000 0.997 174 R CB -0.109 29.865 30.300 -0.543 0.000 0.884 174 R HN 0.182 nan 8.270 nan 0.000 0.462 175 L N 1.613 123.007 121.223 0.285 0.000 2.260 175 L HA 0.348 4.685 4.340 -0.005 0.000 0.289 175 L C -0.618 176.300 176.870 0.079 0.000 1.057 175 L CA -0.109 54.851 54.840 0.200 0.000 0.811 175 L CB 0.852 42.992 42.059 0.135 0.000 1.184 175 L HN -0.092 nan 8.230 nan 0.000 0.429 176 I N 5.175 125.836 120.570 0.151 0.000 2.412 176 I HA 0.339 4.506 4.170 -0.005 0.000 0.296 176 I C -0.849 175.448 176.117 0.299 0.000 0.987 176 I CA -0.548 60.855 61.300 0.171 0.000 1.180 176 I CB 1.278 39.429 38.000 0.252 0.000 1.340 176 I HN 0.350 nan 8.210 nan 0.000 0.455 177 F N 3.856 123.960 119.950 0.257 0.000 2.410 177 F HA 0.384 4.907 4.527 -0.006 0.000 0.349 177 F C 0.458 176.437 175.800 0.299 0.000 1.117 177 F CA -1.220 56.971 58.000 0.318 0.000 1.104 177 F CB 0.861 40.040 39.000 0.298 0.000 1.122 177 F HN 0.410 nan 8.300 nan 0.000 0.483 178 E N 1.183 121.629 120.200 0.410 0.000 2.133 178 E HA 0.249 4.595 4.350 -0.005 0.000 0.274 178 E C 0.649 177.169 176.600 -0.135 0.000 0.930 178 E CA -0.157 56.313 56.400 0.117 0.000 0.770 178 E CB 1.249 31.056 29.700 0.179 0.000 1.104 178 E HN 0.680 nan 8.360 nan 0.000 0.403 179 S N 5.085 120.300 115.700 -0.808 0.000 2.382 179 S HA -0.127 4.340 4.470 -0.005 0.000 0.228 179 S C 1.046 175.642 174.600 -0.007 0.000 1.027 179 S CA 1.172 58.684 58.200 -1.147 0.000 0.991 179 S CB -0.343 62.143 63.200 -1.190 0.000 0.823 179 S HN 0.634 nan 8.310 nan 0.000 0.469 180 M N -1.822 117.757 119.600 -0.036 0.000 3.472 180 M HA 0.520 4.996 4.480 -0.005 0.000 0.293 180 M C -0.326 175.923 176.300 -0.085 0.000 1.316 180 M CA -0.839 54.456 55.300 -0.009 0.000 0.857 180 M CB 0.974 33.534 32.600 -0.066 0.000 1.708 180 M HN 0.050 nan 8.290 nan 0.000 0.505 181 N N 0.216 118.794 118.700 -0.204 0.000 2.205 181 N HA 0.273 5.009 4.740 -0.005 0.000 0.214 181 N C -0.935 174.356 175.510 -0.364 0.000 1.196 181 N CA 0.319 53.214 53.050 -0.258 0.000 1.092 181 N CB 0.807 38.997 38.487 -0.495 0.000 1.422 181 N HN 0.732 nan 8.380 nan 0.000 0.483 182 E N 0.338 120.223 120.200 -0.526 0.000 2.063 182 E HA 0.368 4.714 4.350 -0.005 0.000 0.265 182 E C -1.257 175.039 176.600 -0.507 0.000 0.919 182 E CA -0.468 55.641 56.400 -0.485 0.000 0.756 182 E CB 1.887 31.395 29.700 -0.320 0.000 1.120 182 E HN 0.096 nan 8.360 nan 0.000 0.414 183 V N 5.604 125.255 119.914 -0.439 0.000 2.357 183 V HA 0.541 4.658 4.120 -0.005 0.000 0.284 183 V C -0.542 175.207 176.094 -0.575 0.000 1.018 183 V CA -0.591 61.463 62.300 -0.410 0.000 0.841 183 V CB -0.019 31.618 31.823 -0.310 0.000 0.991 183 V HN 0.562 nan 8.190 nan 0.000 0.437 184 F N 2.876 122.275 119.950 -0.918 0.000 3.122 184 F HA 0.545 5.070 4.527 -0.004 0.000 0.325 184 F C -0.072 175.311 175.800 -0.695 0.000 1.162 184 F CA -1.395 55.791 58.000 -1.357 0.000 0.876 184 F CB 1.081 39.113 39.000 -1.614 0.000 1.429 184 F HN 0.408 nan 8.300 nan 0.000 0.484 185 D N -0.697 119.216 120.400 -0.811 0.000 2.340 185 D HA 0.336 4.972 4.640 -0.005 0.000 0.217 185 D C 1.506 177.316 176.300 -0.817 0.000 1.081 185 D CA 0.467 54.112 54.000 -0.592 0.000 0.842 185 D CB 0.124 40.875 40.800 -0.082 0.000 0.934 185 D HN 1.617 nan 8.370 nan 0.000 0.511 186 G N 0.909 108.644 108.800 -1.776 0.000 2.179 186 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.260 186 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.260 186 G C 0.008 174.475 174.900 -0.723 0.000 0.977 186 G CA 0.215 44.517 45.100 -1.330 0.000 0.641 186 G HN 0.769 nan 8.290 nan 0.000 0.533 187 N N -1.687 116.736 118.700 -0.462 0.000 2.362 187 N HA 0.621 5.358 4.740 -0.005 0.000 0.298 187 N C 0.589 176.146 175.510 0.079 0.000 1.048 187 N CA -1.090 51.905 53.050 -0.093 0.000 0.858 187 N CB 0.907 39.401 38.487 0.013 0.000 1.218 187 N HN 0.072 nan 8.380 nan 0.000 0.488 188 Y N 1.117 121.576 120.300 0.264 0.000 2.511 188 Y HA 0.293 4.840 4.550 -0.005 0.000 0.279 188 Y C 1.683 177.700 175.900 0.195 0.000 1.157 188 Y CA 0.115 58.353 58.100 0.230 0.000 1.300 188 Y CB 0.316 38.837 38.460 0.102 0.000 1.052 188 Y HN 0.737 nan 8.280 nan 0.000 0.529 189 G N -0.297 108.642 108.800 0.230 0.000 2.531 189 G HA2 0.028 3.985 3.960 -0.005 0.000 0.253 189 G HA3 0.028 3.985 3.960 -0.005 0.000 0.253 189 G C -0.554 174.302 174.900 -0.073 0.000 1.439 189 G CA -0.754 44.428 45.100 0.138 0.000 1.056 189 G HN 0.019 nan 8.290 nan 0.000 0.555 190 N N 1.750 120.379 118.700 -0.118 0.000 2.359 190 N HA 0.153 4.890 4.740 -0.005 0.000 0.261 190 N C -2.190 173.024 175.510 -0.493 0.000 1.267 190 N CA -0.502 52.349 53.050 -0.332 0.000 0.864 190 N CB 0.576 39.039 38.487 -0.041 0.000 1.063 190 N HN 0.139 nan 8.380 nan 0.000 0.474 191 P HA -0.007 nan 4.420 nan 0.000 0.271 191 P C -0.059 176.840 177.300 -0.668 0.000 1.220 191 P CA -0.296 62.076 63.100 -1.213 0.000 0.768 191 P CB 0.432 30.910 31.700 -2.036 0.000 0.848 192 N N 2.356 120.726 118.700 -0.550 0.000 2.411 192 N HA -0.075 4.662 4.740 -0.005 0.000 0.261 192 N C 1.109 176.428 175.510 -0.319 0.000 1.248 192 N CA 0.535 53.342 53.050 -0.405 0.000 0.885 192 N CB 0.641 38.781 38.487 -0.579 0.000 1.062 192 N HN 0.243 nan 8.380 nan 0.000 0.471 193 S N 3.394 118.972 115.700 -0.203 0.000 2.368 193 S HA -0.090 4.377 4.470 -0.005 0.000 0.224 193 S C 1.835 176.416 174.600 -0.032 0.000 1.029 193 S CA 1.275 59.424 58.200 -0.084 0.000 0.988 193 S CB -0.216 62.936 63.200 -0.079 0.000 0.838 193 S HN 0.743 nan 8.310 nan 0.000 0.462 194 A N 0.401 123.164 122.820 -0.095 0.000 1.940 194 A HA -0.071 4.245 4.320 -0.005 0.000 0.219 194 A C 1.931 179.603 177.584 0.147 0.000 1.176 194 A CA 1.596 53.623 52.037 -0.018 0.000 0.631 194 A CB -0.945 18.007 19.000 -0.079 0.000 0.814 194 A HN 0.650 nan 8.150 nan 0.000 0.446 195 Y N -2.249 118.075 120.300 0.041 0.000 2.242 195 Y HA -0.142 4.404 4.550 -0.006 0.000 0.291 195 Y C 2.259 178.289 175.900 0.218 0.000 1.137 195 Y CA 0.525 58.701 58.100 0.126 0.000 1.181 195 Y CB -1.281 37.320 38.460 0.236 0.000 0.989 195 Y HN 0.461 nan 8.280 nan 0.000 0.527 196 Y N 0.878 121.292 120.300 0.190 0.000 2.274 196 Y HA -0.203 4.343 4.550 -0.006 0.000 0.290 196 Y C 2.457 178.403 175.900 0.076 0.000 1.145 196 Y CA 1.556 59.763 58.100 0.179 0.000 1.203 196 Y CB -0.710 37.757 38.460 0.012 0.000 0.984 196 Y HN 0.075 nan 8.280 nan 0.000 0.533 197 T N 0.260 114.942 114.554 0.213 0.000 2.746 197 T HA -0.180 4.166 4.350 -0.005 0.000 0.267 197 T C 1.728 176.417 174.700 -0.019 0.000 1.039 197 T CA 1.466 63.609 62.100 0.072 0.000 1.142 197 T CB -0.256 68.632 68.868 0.034 0.000 0.866 197 T HN 0.326 nan 8.240 nan 0.000 0.444 198 N N 1.468 120.134 118.700 -0.056 0.000 2.036 198 N HA -0.077 4.660 4.740 -0.005 0.000 0.195 198 N C 1.840 176.860 175.510 -0.817 0.000 1.037 198 N CA 0.924 53.774 53.050 -0.333 0.000 0.855 198 N CB -0.823 37.531 38.487 -0.223 0.000 1.033 198 N HN 0.337 nan 8.380 nan 0.000 0.423 199 L N 1.120 122.057 121.223 -0.476 0.000 2.042 199 L HA -0.174 4.163 4.340 -0.005 0.000 0.210 199 L C 1.645 178.407 176.870 -0.180 0.000 1.076 199 L CA 1.491 56.092 54.840 -0.399 0.000 0.749 199 L CB -0.267 41.797 42.059 0.008 0.000 0.893 199 L HN 0.106 nan 8.230 nan 0.000 0.432 200 N N 0.541 119.235 118.700 -0.010 0.000 2.166 200 N HA -0.168 4.568 4.740 -0.005 0.000 0.186 200 N C 1.849 177.332 175.510 -0.046 0.000 1.019 200 N CA 1.543 54.585 53.050 -0.013 0.000 0.856 200 N CB -0.447 38.014 38.487 -0.042 0.000 0.993 200 N HN 0.528 nan 8.380 nan 0.000 0.426 201 A N 0.623 123.379 122.820 -0.107 0.000 1.933 201 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 201 A C 1.751 179.398 177.584 0.106 0.000 1.175 201 A CA 1.117 53.141 52.037 -0.022 0.000 0.628 201 A CB -0.774 18.206 19.000 -0.034 0.000 0.814 201 A HN 0.255 nan 8.150 nan 0.000 0.444 202 Y N 0.531 120.820 120.300 -0.017 0.000 2.200 202 Y HA -0.136 4.411 4.550 -0.006 0.000 0.290 202 Y C 2.401 178.381 175.900 0.133 0.000 1.137 202 Y CA 0.614 58.644 58.100 -0.118 0.000 1.163 202 Y CB -1.152 36.990 38.460 -0.529 0.000 0.988 202 Y HN 0.285 nan 8.280 nan 0.000 0.518 203 N N 0.345 119.193 118.700 0.248 0.000 2.061 203 N HA -0.215 4.521 4.740 -0.005 0.000 0.193 203 N C 1.914 177.605 175.510 0.301 0.000 1.030 203 N CA 1.607 54.823 53.050 0.277 0.000 0.856 203 N CB -0.521 38.071 38.487 0.174 0.000 1.023 203 N HN 0.360 nan 8.380 nan 0.000 0.424 204 Q N 0.863 120.780 119.800 0.196 0.000 2.050 204 Q HA 0.076 4.412 4.340 -0.005 0.000 0.202 204 Q C 2.081 178.187 176.000 0.176 0.000 0.980 204 Q CA 1.066 56.962 55.803 0.155 0.000 0.840 204 Q CB -0.331 28.468 28.738 0.102 0.000 0.898 204 Q HN 0.408 nan 8.270 nan 0.000 0.424 205 I N -0.093 120.624 120.570 0.245 0.000 2.163 205 I HA -0.262 3.905 4.170 -0.005 0.000 0.243 205 I C 2.021 178.267 176.117 0.215 0.000 1.085 205 I CA 1.268 62.718 61.300 0.250 0.000 1.347 205 I CB -0.443 37.784 38.000 0.379 0.000 1.044 205 I HN 0.261 nan 8.210 nan 0.000 0.408 206 F N 1.501 121.556 119.950 0.175 0.000 2.043 206 F HA -0.250 4.273 4.527 -0.006 0.000 0.297 206 F C 2.350 178.052 175.800 -0.164 0.000 1.121 206 F CA 1.892 59.815 58.000 -0.129 0.000 1.199 206 F CB -0.784 38.134 39.000 -0.137 0.000 0.968 206 F HN -0.221 nan 8.300 nan 0.000 0.478 207 V N 1.242 120.988 119.914 -0.280 0.000 2.233 207 V HA -0.349 3.768 4.120 -0.005 0.000 0.247 207 V C 2.274 178.211 176.094 -0.261 0.000 1.050 207 V CA 2.435 64.511 62.300 -0.373 0.000 1.010 207 V CB -0.819 30.965 31.823 -0.066 0.000 0.637 207 V HN 0.366 nan 8.190 nan 0.000 0.444 208 D N -0.354 119.975 120.400 -0.118 0.000 2.117 208 D HA -0.140 4.496 4.640 -0.005 0.000 0.197 208 D C 2.233 178.356 176.300 -0.295 0.000 0.987 208 D CA 1.880 55.781 54.000 -0.165 0.000 0.829 208 D CB -0.606 40.108 40.800 -0.143 0.000 0.961 208 D HN 0.426 nan 8.370 nan 0.000 0.460 209 T N 0.998 115.422 114.554 -0.216 0.000 2.652 209 T HA -0.119 4.227 4.350 -0.005 0.000 0.267 209 T C 2.302 176.905 174.700 -0.161 0.000 1.039 209 T CA 1.038 63.038 62.100 -0.167 0.000 1.153 209 T CB -0.469 68.356 68.868 -0.073 0.000 0.863 209 T HN -0.020 nan 8.240 nan 0.000 0.428 210 V N 1.609 121.373 119.914 -0.250 0.000 2.343 210 V HA -0.153 3.964 4.120 -0.005 0.000 0.247 210 V C 2.750 178.779 176.094 -0.109 0.000 1.051 210 V CA 1.476 63.669 62.300 -0.178 0.000 1.036 210 V CB -0.502 31.102 31.823 -0.365 0.000 0.654 210 V HN 0.303 nan 8.190 nan 0.000 0.451 211 R N 0.185 120.597 120.500 -0.147 0.000 2.096 211 R HA -0.137 4.200 4.340 -0.005 0.000 0.235 211 R C 2.124 178.402 176.300 -0.037 0.000 1.127 211 R CA 1.287 57.344 56.100 -0.071 0.000 0.968 211 R CB -0.677 29.612 30.300 -0.019 0.000 0.861 211 R HN 0.634 nan 8.270 nan 0.000 0.440 212 Q N -0.108 119.639 119.800 -0.088 0.000 2.435 212 Q HA -0.039 4.298 4.340 -0.005 0.000 0.207 212 Q C 1.431 177.413 176.000 -0.028 0.000 0.956 212 Q CA 1.418 57.178 55.803 -0.073 0.000 0.917 212 Q CB 0.076 28.702 28.738 -0.188 0.000 0.997 212 Q HN 0.472 nan 8.270 nan 0.000 0.497 213 T N -2.803 111.745 114.554 -0.011 0.000 3.113 213 T HA 0.250 4.596 4.350 -0.005 0.000 0.256 213 T C 0.972 175.693 174.700 0.034 0.000 1.131 213 T CA 0.219 62.333 62.100 0.024 0.000 1.074 213 T CB 0.018 68.921 68.868 0.058 0.000 0.944 213 T HN 0.365 nan 8.240 nan 0.000 0.516 214 G N 0.454 109.269 108.800 0.025 0.000 2.785 214 G HA2 0.243 4.200 3.960 -0.005 0.000 0.685 214 G HA3 0.243 4.200 3.960 -0.005 0.000 0.685 214 G C 0.188 175.107 174.900 0.031 0.000 1.480 214 G CA -0.540 44.575 45.100 0.025 0.000 0.915 214 G HN 1.068 nan 8.290 nan 0.000 0.576 215 G N -0.025 108.787 108.800 0.019 0.000 2.168 215 G HA2 0.230 4.186 3.960 -0.005 0.000 0.240 215 G HA3 0.230 4.186 3.960 -0.005 0.000 0.240 215 G C 0.820 175.744 174.900 0.040 0.000 1.080 215 G CA 0.593 45.704 45.100 0.018 0.000 0.877 215 G HN 1.013 nan 8.290 nan 0.000 0.446 216 N N 1.971 120.702 118.700 0.052 0.000 2.383 216 N HA -0.037 4.700 4.740 -0.005 0.000 0.192 216 N C 1.470 176.978 175.510 -0.002 0.000 1.141 216 N CA -0.099 52.968 53.050 0.029 0.000 0.851 216 N CB 0.203 38.722 38.487 0.053 0.000 0.976 216 N HN 0.454 nan 8.380 nan 0.000 0.465 217 N N 0.687 119.400 118.700 0.021 0.000 2.331 217 N HA -0.087 4.650 4.740 -0.005 0.000 0.180 217 N C 1.267 176.747 175.510 -0.049 0.000 1.019 217 N CA 0.387 53.438 53.050 0.000 0.000 0.881 217 N CB -0.222 38.325 38.487 0.100 0.000 0.972 217 N HN 0.430 nan 8.380 nan 0.000 0.435 218 N N 0.623 119.303 118.700 -0.034 0.000 2.309 218 N HA -0.060 4.677 4.740 -0.005 0.000 0.182 218 N C 1.004 176.461 175.510 -0.088 0.000 1.018 218 N CA 0.989 54.011 53.050 -0.046 0.000 0.876 218 N CB 0.233 38.707 38.487 -0.021 0.000 0.972 218 N HN 0.172 nan 8.380 nan 0.000 0.434 219 A N 0.899 123.656 122.820 -0.104 0.000 2.288 219 A HA 0.069 4.386 4.320 -0.005 0.000 0.216 219 A C 0.835 178.277 177.584 -0.237 0.000 1.199 219 A CA -0.369 51.572 52.037 -0.159 0.000 0.891 219 A CB 0.007 18.936 19.000 -0.119 0.000 0.923 219 A HN 0.385 nan 8.150 nan 0.000 0.500 220 R N -0.989 119.396 120.500 -0.192 0.000 2.641 220 R HA 0.184 4.521 4.340 -0.005 0.000 0.269 220 R C -1.119 175.060 176.300 -0.202 0.000 1.074 220 R CA -0.476 55.511 56.100 -0.188 0.000 1.133 220 R CB 0.210 30.382 30.300 -0.214 0.000 1.029 220 R HN 0.304 nan 8.270 nan 0.000 0.488 221 W N 2.973 124.254 121.300 -0.032 0.000 2.295 221 W HA 0.150 4.808 4.660 -0.003 0.000 0.335 221 W C -0.338 176.193 176.519 0.019 0.000 1.351 221 W CA -0.236 57.121 57.345 0.021 0.000 1.273 221 W CB 0.324 29.827 29.460 0.072 0.000 1.214 221 W HN 0.325 nan 8.180 nan 0.000 0.563 222 L N 5.546 126.968 121.223 0.333 0.000 2.362 222 L HA 0.495 4.832 4.340 -0.005 0.000 0.275 222 L C -0.619 176.507 176.870 0.427 0.000 0.998 222 L CA -1.327 53.736 54.840 0.371 0.000 0.820 222 L CB 1.058 43.237 42.059 0.201 0.000 1.270 222 L HN 0.197 nan 8.230 nan 0.000 0.415 223 L N 5.279 126.732 121.223 0.384 0.000 2.296 223 L HA 0.754 5.090 4.340 -0.005 0.000 0.286 223 L C -0.453 176.495 176.870 0.130 0.000 1.023 223 L CA -0.378 54.599 54.840 0.229 0.000 0.812 223 L CB 1.772 43.937 42.059 0.176 0.000 1.223 223 L HN 0.414 nan 8.230 nan 0.000 0.421 224 V N 4.179 124.155 119.914 0.103 0.000 2.789 224 V HA 0.862 4.979 4.120 -0.005 0.000 0.311 224 V C -2.840 173.269 176.094 0.025 0.000 1.073 224 V CA -1.476 60.861 62.300 0.061 0.000 0.921 224 V CB 1.749 33.670 31.823 0.163 0.000 1.009 224 V HN 0.755 nan 8.190 nan 0.000 0.426 225 P HA 0.616 nan 4.420 nan 0.000 0.286 225 P C -0.011 177.323 177.300 0.057 0.000 1.292 225 P CA -0.170 62.886 63.100 -0.073 0.000 0.842 225 P CB 2.268 33.877 31.700 -0.153 0.000 1.207 226 G N -1.130 107.602 108.800 -0.115 0.000 2.736 226 G HA2 0.177 4.134 3.960 -0.005 0.000 0.229 226 G HA3 0.177 4.134 3.960 -0.005 0.000 0.229 226 G C -0.954 173.992 174.900 0.076 0.000 1.380 226 G CA -0.835 44.332 45.100 0.111 0.000 1.040 226 G HN 0.549 nan 8.290 nan 0.000 0.568 227 W N 1.363 122.585 121.300 -0.129 0.000 2.489 227 W HA 0.021 4.677 4.660 -0.006 0.000 0.327 227 W C 0.577 176.972 176.519 -0.207 0.000 1.436 227 W CA 0.343 57.477 57.345 -0.351 0.000 1.315 227 W CB -0.092 29.023 29.460 -0.576 0.000 1.373 227 W HN 0.664 nan 8.180 nan 0.000 0.557 228 N N 3.791 122.098 118.700 -0.655 0.000 2.708 228 N HA -0.290 4.446 4.740 -0.005 0.000 0.249 228 N C 0.763 176.035 175.510 -0.398 0.000 1.097 228 N CA 2.139 54.779 53.050 -0.683 0.000 0.710 228 N CB -1.390 36.535 38.487 -0.936 0.000 1.032 228 N HN 0.634 nan 8.380 nan 0.000 0.551 229 T N -4.114 110.232 114.554 -0.346 0.000 3.703 229 T HA -0.354 3.993 4.350 -0.005 0.000 0.363 229 T C -0.140 174.482 174.700 -0.130 0.000 0.761 229 T CA 1.059 62.963 62.100 -0.326 0.000 1.855 229 T CB -1.773 66.658 68.868 -0.728 0.000 1.827 229 T HN 0.673 nan 8.240 nan 0.000 0.732 230 N N 0.224 118.905 118.700 -0.032 0.000 2.422 230 N HA 0.316 5.053 4.740 -0.005 0.000 0.266 230 N C 1.359 176.899 175.510 0.050 0.000 1.007 230 N CA -0.570 52.511 53.050 0.051 0.000 0.941 230 N CB 0.809 39.371 38.487 0.125 0.000 1.115 230 N HN 0.365 nan 8.380 nan 0.000 0.492 231 I N 2.518 123.136 120.570 0.080 0.000 2.151 231 I HA -0.319 3.848 4.170 -0.005 0.000 0.243 231 I C 1.395 177.541 176.117 0.048 0.000 1.080 231 I CA 1.262 62.613 61.300 0.085 0.000 1.339 231 I CB -0.009 38.087 38.000 0.159 0.000 1.039 231 I HN 0.525 nan 8.210 nan 0.000 0.409 232 D N -0.107 120.259 120.400 -0.057 0.000 2.097 232 D HA -0.181 4.456 4.640 -0.005 0.000 0.195 232 D C 2.011 178.271 176.300 -0.067 0.000 0.989 232 D CA 1.510 55.435 54.000 -0.125 0.000 0.827 232 D CB -0.270 40.321 40.800 -0.350 0.000 0.966 232 D HN 0.334 nan 8.370 nan 0.000 0.456 233 Y N 0.398 120.686 120.300 -0.020 0.000 2.561 233 Y HA 0.039 4.586 4.550 -0.004 0.000 0.291 233 Y C 2.354 178.406 175.900 0.253 0.000 1.141 233 Y CA 0.605 58.672 58.100 -0.055 0.000 1.303 233 Y CB -0.539 37.863 38.460 -0.096 0.000 1.015 233 Y HN -0.066 nan 8.280 nan 0.000 0.547 234 T N -1.858 112.852 114.554 0.260 0.000 3.039 234 T HA -0.014 4.333 4.350 -0.005 0.000 0.250 234 T C 1.993 176.805 174.700 0.186 0.000 1.052 234 T CA 0.843 62.998 62.100 0.092 0.000 1.125 234 T CB -0.322 68.441 68.868 -0.175 0.000 0.908 234 T HN 0.178 nan 8.240 nan 0.000 0.473 235 V N 1.114 121.151 119.914 0.205 0.000 2.725 235 V HA 0.345 4.462 4.120 -0.005 0.000 0.247 235 V C 1.509 177.688 176.094 0.141 0.000 1.058 235 V CA 0.927 63.304 62.300 0.129 0.000 1.080 235 V CB -0.586 31.276 31.823 0.066 0.000 0.713 235 V HN 0.480 nan 8.190 nan 0.000 0.465 236 G N 0.192 109.160 108.800 0.280 0.000 2.611 236 G HA2 0.038 3.995 3.960 -0.005 0.000 0.273 236 G HA3 0.038 3.995 3.960 -0.005 0.000 0.273 236 G C -0.144 174.850 174.900 0.157 0.000 1.305 236 G CA -0.379 44.889 45.100 0.279 0.000 1.010 236 G HN 0.423 nan 8.290 nan 0.000 0.509 237 N N -0.127 118.499 118.700 -0.124 0.000 3.324 237 N HA 0.234 4.971 4.740 -0.005 0.000 0.302 237 N C -0.410 174.920 175.510 -0.301 0.000 1.360 237 N CA -0.168 52.782 53.050 -0.165 0.000 1.190 237 N CB 0.380 38.770 38.487 -0.161 0.000 1.462 237 N HN 0.479 nan 8.380 nan 0.000 0.532 238 Y N -1.096 119.224 120.300 0.034 0.000 2.458 238 Y HA 0.333 4.880 4.550 -0.006 0.000 0.254 238 Y C 1.862 177.684 175.900 -0.129 0.000 1.120 238 Y CA 0.045 58.157 58.100 0.020 0.000 1.282 238 Y CB 0.916 39.480 38.460 0.173 0.000 1.109 238 Y HN 0.365 nan 8.280 nan 0.000 0.526 239 G N -0.936 107.749 108.800 -0.192 0.000 2.613 239 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.199 239 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.199 239 G C -0.144 174.325 174.900 -0.720 0.000 0.991 239 G CA -0.732 44.099 45.100 -0.448 0.000 0.756 239 G HN 0.077 nan 8.290 nan 0.000 0.515 240 F N 3.899 123.278 119.950 -0.952 0.000 2.608 240 F HA 0.467 4.991 4.527 -0.004 0.000 0.380 240 F C 0.947 176.632 175.800 -0.193 0.000 1.083 240 F CA 1.091 58.771 58.000 -0.534 0.000 1.266 240 F CB 0.876 39.844 39.000 -0.053 0.000 1.076 240 F HN 0.248 nan 8.300 nan 0.000 0.574 241 T N 5.544 119.591 114.554 -0.845 0.000 2.863 241 T HA 0.610 4.957 4.350 -0.005 0.000 0.285 241 T C -0.550 173.612 174.700 -0.897 0.000 1.009 241 T CA -1.062 60.658 62.100 -0.634 0.000 0.989 241 T CB 1.189 69.863 68.868 -0.322 0.000 1.004 241 T HN 0.595 nan 8.240 nan 0.000 0.455 242 L N 4.379 125.301 121.223 -0.502 0.000 2.410 242 L HA 0.372 4.708 4.340 -0.005 0.000 0.273 242 L C -1.575 175.194 176.870 -0.169 0.000 1.152 242 L CA -1.734 52.906 54.840 -0.333 0.000 0.855 242 L CB 0.130 42.096 42.059 -0.156 0.000 1.129 242 L HN 0.551 nan 8.230 nan 0.000 0.463 243 P HA 0.082 nan 4.420 nan 0.000 0.271 243 P C -0.456 176.877 177.300 0.055 0.000 1.216 243 P CA -0.441 62.660 63.100 0.002 0.000 0.776 243 P CB 0.525 32.265 31.700 0.066 0.000 0.881 244 T N -1.187 113.399 114.554 0.054 0.000 2.868 244 T HA 0.155 4.502 4.350 -0.005 0.000 0.292 244 T C 0.194 174.939 174.700 0.075 0.000 1.028 244 T CA -0.454 61.685 62.100 0.065 0.000 1.059 244 T CB 0.549 69.443 68.868 0.042 0.000 0.991 244 T HN 0.293 nan 8.240 nan 0.000 0.531 245 D N -0.135 120.302 120.400 0.062 0.000 3.010 245 D HA 0.263 4.900 4.640 -0.005 0.000 0.347 245 D C 0.644 176.959 176.300 0.026 0.000 1.340 245 D CA -0.453 53.577 54.000 0.049 0.000 0.858 245 D CB -0.623 40.195 40.800 0.030 0.000 1.111 245 D HN 0.611 nan 8.370 nan 0.000 0.482 246 N N -0.846 117.864 118.700 0.018 0.000 2.396 246 N HA -0.116 4.621 4.740 -0.005 0.000 0.180 246 N C 0.710 176.129 175.510 -0.151 0.000 1.028 246 N CA 0.668 53.665 53.050 -0.088 0.000 0.893 246 N CB 0.224 38.608 38.487 -0.171 0.000 0.967 246 N HN 0.261 nan 8.380 nan 0.000 0.440 247 Y N 0.782 121.067 120.300 -0.026 0.000 2.511 247 Y HA 0.141 4.687 4.550 -0.006 0.000 0.279 247 Y C 0.803 176.679 175.900 -0.039 0.000 1.157 247 Y CA -0.109 57.974 58.100 -0.028 0.000 1.300 247 Y CB 0.182 38.624 38.460 -0.029 0.000 1.052 247 Y HN -0.098 nan 8.280 nan 0.000 0.529 248 R N 0.701 121.243 120.500 0.070 0.000 2.347 248 R HA 0.138 4.474 4.340 -0.005 0.000 0.304 248 R C 0.832 177.125 176.300 -0.013 0.000 1.072 248 R CA 0.574 56.679 56.100 0.008 0.000 0.980 248 R CB 0.382 30.663 30.300 -0.033 0.000 0.986 248 R HN 0.092 nan 8.270 nan 0.000 0.448 249 S N 2.373 118.065 115.700 -0.013 0.000 3.549 249 S HA -0.195 4.271 4.470 -0.005 0.000 0.366 249 S C 1.057 175.641 174.600 -0.026 0.000 1.012 249 S CA 0.776 58.964 58.200 -0.022 0.000 1.141 249 S CB -1.261 61.918 63.200 -0.036 0.000 0.910 249 S HN 0.932 nan 8.310 nan 0.000 0.471 250 S N 0.064 115.751 115.700 -0.023 0.000 2.419 250 S HA -0.002 4.465 4.470 -0.005 0.000 0.235 250 S C 1.853 176.426 174.600 -0.043 0.000 1.019 250 S CA 0.981 59.151 58.200 -0.051 0.000 0.982 250 S CB -0.512 62.645 63.200 -0.072 0.000 0.789 250 S HN 1.330 nan 8.310 nan 0.000 0.490 251 A N 0.598 123.403 122.820 -0.026 0.000 2.195 251 A HA 0.537 4.854 4.320 -0.005 0.000 0.210 251 A C 0.972 178.543 177.584 -0.021 0.000 1.165 251 A CA 0.007 52.031 52.037 -0.022 0.000 0.806 251 A CB -0.065 18.927 19.000 -0.013 0.000 0.847 251 A HN 0.561 nan 8.150 nan 0.000 0.482 252 I N 1.239 121.796 120.570 -0.022 0.000 2.698 252 I HA 0.233 4.399 4.170 -0.005 0.000 0.276 252 I C -2.858 173.243 176.117 -0.028 0.000 1.166 252 I CA -1.973 59.314 61.300 -0.022 0.000 1.101 252 I CB 1.612 39.601 38.000 -0.018 0.000 1.305 252 I HN -0.056 nan 8.210 nan 0.000 0.526 253 P HA 0.187 nan 4.420 nan 0.000 0.266 253 P C 0.795 178.074 177.300 -0.035 0.000 1.195 253 P CA 0.912 63.991 63.100 -0.036 0.000 0.768 253 P CB 0.619 32.297 31.700 -0.036 0.000 0.838 254 S N 1.818 117.494 115.700 -0.040 0.000 2.991 254 S HA -0.269 4.197 4.470 -0.005 0.000 0.630 254 S C 1.313 175.887 174.600 -0.044 0.000 3.057 254 S CA 1.444 59.619 58.200 -0.042 0.000 3.520 254 S CB -1.936 nan 63.200 nan 0.000 0.309 254 S HN 0.433 nan 8.310 nan 0.000 1.629 255 S N 0.109 115.784 115.700 -0.042 0.000 2.603 255 S HA 0.330 4.797 4.470 -0.005 0.000 0.232 255 S C 0.060 174.627 174.600 -0.054 0.000 1.016 255 S CA 0.613 58.789 58.200 -0.040 0.000 0.976 255 S CB 0.027 63.210 63.200 -0.029 0.000 0.921 255 S HN 0.610 nan 8.310 nan 0.000 0.516 256 Q N 2.483 122.246 119.800 -0.062 0.000 2.311 256 Q HA 0.204 4.540 4.340 -0.005 0.000 0.272 256 Q C -0.341 175.592 176.000 -0.111 0.000 1.012 256 Q CA 0.672 56.430 55.803 -0.075 0.000 0.891 256 Q CB 0.324 29.025 28.738 -0.062 0.000 1.201 256 Q HN 0.196 nan 8.270 nan 0.000 0.391 257 K N 2.630 122.957 120.400 -0.123 0.000 2.322 257 K HA 0.238 4.554 4.320 -0.005 0.000 0.283 257 K C 0.192 176.669 176.600 -0.206 0.000 1.042 257 K CA -0.381 55.828 56.287 -0.130 0.000 0.958 257 K CB 0.884 33.236 32.500 -0.247 0.000 0.984 257 K HN 0.278 nan 8.250 nan 0.000 0.473 258 R N 2.981 123.310 120.500 -0.286 0.000 2.767 258 R HA 0.319 4.655 4.340 -0.005 0.000 0.377 258 R C -0.373 175.881 176.300 -0.076 0.000 1.151 258 R CA -0.134 55.542 56.100 -0.706 0.000 1.046 258 R CB -0.336 29.539 30.300 -0.708 0.000 1.404 258 R HN 0.569 nan 8.270 nan 0.000 0.580 259 I N 0.962 121.725 120.570 0.321 0.000 2.509 259 I HA 0.416 4.582 4.170 -0.005 0.000 0.293 259 I C -0.024 176.475 176.117 0.637 0.000 1.020 259 I CA -0.707 60.882 61.300 0.482 0.000 1.088 259 I CB 2.057 40.311 38.000 0.423 0.000 1.267 259 I HN -0.168 nan 8.210 nan 0.000 0.430 260 M N 5.610 125.486 119.600 0.459 0.000 2.724 260 M HA 0.586 5.063 4.480 -0.005 0.000 0.310 260 M C -1.063 175.309 176.300 0.120 0.000 1.217 260 M CA -0.897 54.561 55.300 0.263 0.000 0.894 260 M CB 2.366 35.040 32.600 0.124 0.000 1.719 260 M HN 0.221 nan 8.290 nan 0.000 0.479 261 I N 0.669 121.223 120.570 -0.027 0.000 2.404 261 I HA 0.380 4.547 4.170 -0.005 0.000 0.293 261 I C -0.102 175.911 176.117 -0.173 0.000 0.992 261 I CA -0.432 60.736 61.300 -0.220 0.000 1.149 261 I CB 1.428 39.030 38.000 -0.665 0.000 1.315 261 I HN 0.619 nan 8.210 nan 0.000 0.446 262 S N 4.438 120.045 115.700 -0.155 0.000 2.578 262 S HA 0.906 5.373 4.470 -0.005 0.000 0.283 262 S C -0.440 174.061 174.600 -0.165 0.000 1.195 262 S CA -0.209 57.928 58.200 -0.106 0.000 1.050 262 S CB 1.164 64.323 63.200 -0.068 0.000 1.012 262 S HN 0.872 nan 8.310 nan 0.000 0.511 263 A N 3.369 126.142 122.820 -0.079 0.000 2.606 263 A HA 0.694 5.011 4.320 -0.005 0.000 0.293 263 A C -1.436 176.253 177.584 0.176 0.000 1.082 263 A CA -0.728 51.277 52.037 -0.054 0.000 0.685 263 A CB 0.960 19.941 19.000 -0.031 0.000 1.284 263 A HN 0.977 nan 8.150 nan 0.000 0.408 264 H N -1.092 118.035 119.070 0.096 0.000 2.771 264 H HA 0.642 5.195 4.556 -0.005 0.000 0.367 264 H C -1.963 173.541 175.328 0.294 0.000 1.172 264 H CA -0.495 55.646 56.048 0.155 0.000 1.186 264 H CB 2.331 32.189 29.762 0.160 0.000 1.790 264 H HN 0.637 nan 8.280 nan 0.000 0.556 265 Y N 1.594 122.026 120.300 0.221 0.000 2.315 265 Y HA 0.193 4.739 4.550 -0.006 0.000 0.324 265 Y C -1.657 174.323 175.900 0.134 0.000 1.062 265 Y CA -0.675 57.585 58.100 0.266 0.000 1.159 265 Y CB 0.607 39.278 38.460 0.352 0.000 1.145 265 Y HN 0.632 nan 8.280 nan 0.000 0.442 266 Y N 2.206 122.505 120.300 -0.001 0.000 2.712 266 Y HA 0.357 4.905 4.550 -0.004 0.000 0.250 266 Y C 0.332 176.221 175.900 -0.019 0.000 1.101 266 Y CA -0.436 57.741 58.100 0.129 0.000 1.118 266 Y CB 0.885 39.536 38.460 0.320 0.000 1.203 266 Y HN 0.343 nan 8.280 nan 0.000 0.587 267 S N 3.364 118.873 115.700 -0.318 0.000 2.554 267 S HA 0.387 4.853 4.470 -0.005 0.000 0.278 267 S C -2.619 171.859 174.600 -0.203 0.000 1.242 267 S CA -1.369 56.673 58.200 -0.263 0.000 1.051 267 S CB 0.914 64.033 63.200 -0.135 0.000 0.986 267 S HN 0.020 nan 8.310 nan 0.000 0.502 268 P HA 0.041 nan 4.420 nan 0.000 0.281 268 P C 0.638 177.743 177.300 -0.325 0.000 1.252 268 P CA -0.579 61.908 63.100 -1.022 0.000 0.778 268 P CB 0.545 31.400 31.700 -1.409 0.000 0.895 269 W N 4.508 125.684 121.300 -0.206 0.000 2.325 269 W HA -0.223 4.434 4.660 -0.005 0.000 0.299 269 W C 1.076 177.550 176.519 -0.075 0.000 1.215 269 W CA 2.273 59.590 57.345 -0.047 0.000 1.244 269 W CB -0.195 29.305 29.460 0.067 0.000 1.140 269 W HN 0.437 nan 8.180 nan 0.000 0.523 270 D N -0.191 120.213 120.400 0.006 0.000 2.123 270 D HA -0.300 4.337 4.640 -0.005 0.000 0.196 270 D C 1.872 178.057 176.300 -0.191 0.000 0.992 270 D CA 1.665 55.620 54.000 -0.075 0.000 0.833 270 D CB -1.569 39.275 40.800 0.072 0.000 0.954 270 D HN 0.242 nan 8.370 nan 0.000 0.455 271 F N 1.287 121.045 119.950 -0.320 0.000 2.149 271 F HA 0.301 4.825 4.527 -0.005 0.000 0.294 271 F C 2.411 177.944 175.800 -0.445 0.000 1.095 271 F CA 1.511 59.317 58.000 -0.324 0.000 1.276 271 F CB -0.364 38.489 39.000 -0.245 0.000 1.023 271 F HN 0.043 nan 8.300 nan 0.000 0.480 272 A N -0.720 121.708 122.820 -0.653 0.000 2.021 272 A HA 0.294 4.611 4.320 -0.005 0.000 0.216 272 A C 2.103 179.220 177.584 -0.779 0.000 1.163 272 A CA 1.251 52.838 52.037 -0.749 0.000 0.676 272 A CB -1.081 17.688 19.000 -0.384 0.000 0.818 272 A HN 0.530 nan 8.150 nan 0.000 0.453 273 G N -1.363 106.695 108.800 -1.237 0.000 2.797 273 G HA2 0.194 4.150 3.960 -0.005 0.000 0.209 273 G HA3 0.194 4.150 3.960 -0.005 0.000 0.209 273 G C 0.234 174.214 174.900 -1.533 0.000 1.080 273 G CA 0.225 44.224 45.100 -1.836 0.000 0.897 273 G HN 0.429 nan 8.290 nan 0.000 0.641 274 E N 1.577 120.990 120.200 -1.311 0.000 2.351 274 E HA 0.097 4.443 4.350 -0.005 0.000 0.266 274 E C -0.433 175.846 176.600 -0.534 0.000 1.031 274 E CA -0.053 55.943 56.400 -0.672 0.000 0.911 274 E CB 0.317 29.769 29.700 -0.414 0.000 0.986 274 E HN 0.295 nan 8.360 nan 0.000 0.446 275 E N 4.841 124.755 120.200 -0.477 0.000 1.972 275 E HA 0.066 4.413 4.350 -0.005 0.000 0.292 275 E C -0.790 175.577 176.600 -0.390 0.000 1.193 275 E CA -0.193 55.777 56.400 -0.716 0.000 1.228 275 E CB -0.300 28.882 29.700 -0.863 0.000 1.167 275 E HN 0.448 nan 8.360 nan 0.000 0.479 276 N N -2.024 116.457 118.700 -0.365 0.000 3.179 276 N HA 0.148 4.885 4.740 -0.005 0.000 0.250 276 N C 0.232 175.174 175.510 -0.946 0.000 1.507 276 N CA -0.849 51.936 53.050 -0.443 0.000 0.883 276 N CB 0.323 38.663 38.487 -0.246 0.000 1.435 276 N HN -0.004 nan 8.380 nan 0.000 0.532 277 G N -1.138 106.976 108.800 -1.143 0.000 3.284 277 G HA2 0.020 3.977 3.960 -0.005 0.000 0.236 277 G HA3 0.020 3.977 3.960 -0.005 0.000 0.236 277 G C 0.227 174.897 174.900 -0.384 0.000 1.158 277 G CA -0.200 44.251 45.100 -1.082 0.000 0.774 277 G HN 0.496 nan 8.290 nan 0.000 0.545 278 N N 0.896 119.424 118.700 -0.287 0.000 2.043 278 N HA -0.064 4.673 4.740 -0.005 0.000 0.193 278 N C 0.541 175.989 175.510 -0.104 0.000 1.037 278 N CA 0.919 53.883 53.050 -0.144 0.000 0.851 278 N CB 0.172 38.595 38.487 -0.107 0.000 1.027 278 N HN 0.160 nan 8.380 nan 0.000 0.422 279 I N 0.727 121.227 120.570 -0.116 0.000 2.410 279 I HA 0.148 4.315 4.170 -0.005 0.000 0.286 279 I C 0.531 176.657 176.117 0.016 0.000 1.009 279 I CA 0.060 61.338 61.300 -0.037 0.000 1.111 279 I CB 1.383 39.373 38.000 -0.017 0.000 1.262 279 I HN 0.049 nan 8.210 nan 0.000 0.443 280 T N 1.491 116.101 114.554 0.094 0.000 3.087 280 T HA 0.344 4.691 4.350 -0.005 0.000 0.283 280 T C 0.353 175.251 174.700 0.329 0.000 0.956 280 T CA -0.192 62.028 62.100 0.200 0.000 0.894 280 T CB 0.575 69.523 68.868 0.133 0.000 1.160 280 T HN 0.543 nan 8.240 nan 0.000 0.532 281 Q N -0.245 119.590 119.800 0.058 0.000 2.451 281 Q HA 0.679 5.016 4.340 -0.005 0.000 0.281 281 Q C -2.099 173.536 176.000 -0.609 0.000 1.099 281 Q CA -1.083 54.439 55.803 -0.469 0.000 0.806 281 Q CB 2.611 30.822 28.738 -0.879 0.000 1.419 281 Q HN 0.445 nan 8.270 nan 0.000 0.427 282 W N -0.090 120.598 121.300 -1.020 0.000 3.372 282 W HA 0.514 5.165 4.660 -0.014 0.000 0.315 282 W C -0.504 175.787 176.519 -0.380 0.000 1.223 282 W CA 0.569 57.422 57.345 -0.820 0.000 1.202 282 W CB 1.500 30.061 29.460 -1.499 0.000 1.367 282 W HN 0.957 nan 8.180 nan 0.000 0.531 283 G N 1.440 109.482 108.800 -1.262 0.000 2.685 283 G HA2 0.200 4.157 3.960 -0.005 0.000 0.387 283 G HA3 0.200 4.157 3.960 -0.005 0.000 0.387 283 G C 0.532 175.125 174.900 -0.512 0.000 1.324 283 G CA -0.196 44.164 45.100 -1.232 0.000 0.878 283 G HN 1.640 nan 8.290 nan 0.000 0.527 284 A N -1.156 121.455 122.820 -0.349 0.000 1.972 284 A HA 0.162 4.479 4.320 -0.005 0.000 0.219 284 A C 2.655 180.192 177.584 -0.078 0.000 1.169 284 A CA 3.315 55.244 52.037 -0.181 0.000 0.635 284 A CB -0.969 17.957 19.000 -0.124 0.000 0.810 284 A HN 2.382 nan 8.150 nan 0.000 0.446 285 T N -2.676 111.881 114.554 0.004 0.000 3.085 285 T HA 0.094 4.441 4.350 -0.005 0.000 0.263 285 T C 0.975 175.770 174.700 0.158 0.000 1.127 285 T CA 0.783 62.937 62.100 0.090 0.000 1.103 285 T CB -0.416 68.532 68.868 0.133 0.000 0.921 285 T HN 0.284 nan 8.240 nan 0.000 0.510 286 S N 2.353 118.096 115.700 0.072 0.000 2.499 286 S HA 0.378 4.845 4.470 -0.005 0.000 0.275 286 S C 0.763 175.307 174.600 -0.093 0.000 1.257 286 S CA -0.375 57.776 58.200 -0.081 0.000 1.050 286 S CB 0.485 63.383 63.200 -0.503 0.000 0.937 286 S HN 0.570 nan 8.310 nan 0.000 0.490 287 T N 1.728 116.257 114.554 -0.042 0.000 3.355 287 T HA 0.323 4.669 4.350 -0.005 0.000 0.276 287 T C -0.329 174.345 174.700 -0.043 0.000 1.003 287 T CA -0.765 61.309 62.100 -0.043 0.000 0.943 287 T CB -0.469 68.390 68.868 -0.014 0.000 1.158 287 T HN 0.449 nan 8.240 nan 0.000 0.513 288 N N 1.830 120.485 118.700 -0.075 0.000 2.696 288 N HA 0.397 5.134 4.740 -0.005 0.000 0.246 288 N C -2.364 173.100 175.510 -0.077 0.000 1.057 288 N CA -2.318 50.696 53.050 -0.059 0.000 0.867 288 N CB 2.079 40.539 38.487 -0.046 0.000 1.141 288 N HN -0.016 nan 8.380 nan 0.000 0.517 289 P HA -0.048 nan 4.420 nan 0.000 0.218 289 P C 0.863 178.137 177.300 -0.044 0.000 1.148 289 P CA 0.976 64.043 63.100 -0.055 0.000 0.822 289 P CB 0.309 31.986 31.700 -0.038 0.000 0.784 290 A N -0.943 121.857 122.820 -0.033 0.000 2.172 290 A HA -0.124 4.192 4.320 -0.005 0.000 0.216 290 A C 1.884 179.450 177.584 -0.030 0.000 1.154 290 A CA 1.531 53.553 52.037 -0.024 0.000 0.701 290 A CB -0.497 18.494 19.000 -0.014 0.000 0.789 290 A HN 0.046 nan 8.150 nan 0.000 0.465 291 K N -1.247 119.125 120.400 -0.047 0.000 2.521 291 K HA 0.180 4.497 4.320 -0.005 0.000 0.213 291 K C 0.112 176.665 176.600 -0.079 0.000 1.223 291 K CA 0.012 56.270 56.287 -0.049 0.000 1.013 291 K CB 0.497 32.977 32.500 -0.034 0.000 1.017 291 K HN 0.404 nan 8.250 nan 0.000 0.591 292 K N 2.055 122.387 120.400 -0.114 0.000 2.218 292 K HA 0.147 4.464 4.320 -0.005 0.000 0.276 292 K C 0.110 176.642 176.600 -0.114 0.000 1.022 292 K CA 0.031 56.216 56.287 -0.171 0.000 0.946 292 K CB 1.076 33.455 32.500 -0.202 0.000 1.000 292 K HN -0.084 nan 8.250 nan 0.000 0.468 293 S N 1.472 117.094 115.700 -0.129 0.000 2.558 293 S HA -0.054 4.413 4.470 -0.005 0.000 0.291 293 S C 0.866 175.423 174.600 -0.071 0.000 1.306 293 S CA 0.274 58.422 58.200 -0.086 0.000 1.056 293 S CB 0.370 63.519 63.200 -0.086 0.000 0.836 293 S HN 0.723 nan 8.310 nan 0.000 0.504 294 T N 2.726 117.298 114.554 0.031 0.000 3.163 294 T HA 0.344 4.690 4.350 -0.005 0.000 0.252 294 T C 0.266 175.148 174.700 0.304 0.000 1.056 294 T CA -0.490 61.690 62.100 0.134 0.000 0.947 294 T CB -0.681 68.287 68.868 0.166 0.000 1.016 294 T HN 0.762 nan 8.240 nan 0.000 0.554 295 W N -1.914 119.362 121.300 -0.041 0.000 2.791 295 W HA 0.426 5.085 4.660 -0.002 0.000 0.419 295 W C 0.391 176.881 176.519 -0.049 0.000 1.082 295 W CA -0.976 56.322 57.345 -0.079 0.000 1.154 295 W CB 0.181 29.564 29.460 -0.128 0.000 1.472 295 W HN 0.601 nan 8.180 nan 0.000 0.584 296 G N 1.790 110.579 108.800 -0.018 0.000 2.273 296 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.280 296 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.280 296 G C 0.186 175.251 174.900 0.276 0.000 1.047 296 G CA 0.687 45.713 45.100 -0.124 0.000 0.869 296 G HN 0.528 nan 8.290 nan 0.000 0.502 297 Q N -0.633 119.256 119.800 0.148 0.000 2.226 297 Q HA 0.354 4.690 4.340 -0.005 0.000 0.171 297 Q C 1.714 177.804 176.000 0.151 0.000 1.077 297 Q CA 0.007 55.780 55.803 -0.050 0.000 1.135 297 Q CB 0.056 28.625 28.738 -0.282 0.000 1.413 297 Q HN 0.394 nan 8.270 nan 0.000 0.589 298 E N 1.290 121.461 120.200 -0.048 0.000 2.085 298 E HA -0.211 4.135 4.350 -0.005 0.000 0.194 298 E C 1.459 178.113 176.600 0.089 0.000 0.994 298 E CA 1.586 58.018 56.400 0.054 0.000 0.801 298 E CB -0.123 29.551 29.700 -0.043 0.000 0.743 298 E HN 0.608 nan 8.360 nan 0.000 0.453 299 D N 0.139 120.588 120.400 0.081 0.000 2.106 299 D HA -0.281 4.356 4.640 -0.005 0.000 0.191 299 D C 2.037 178.430 176.300 0.155 0.000 0.997 299 D CA 1.389 55.450 54.000 0.102 0.000 0.834 299 D CB -0.877 39.983 40.800 0.101 0.000 0.956 299 D HN 0.340 nan 8.370 nan 0.000 0.448 300 Y N 0.940 121.307 120.300 0.111 0.000 2.145 300 Y HA -0.138 4.407 4.550 -0.007 0.000 0.286 300 Y C 2.567 178.553 175.900 0.143 0.000 1.145 300 Y CA 1.431 59.631 58.100 0.167 0.000 1.148 300 Y CB -0.574 38.044 38.460 0.263 0.000 0.981 300 Y HN 0.008 nan 8.280 nan 0.000 0.507 301 L N 1.018 122.395 121.223 0.256 0.000 2.021 301 L HA -0.262 4.075 4.340 -0.005 0.000 0.215 301 L C 2.291 178.997 176.870 -0.275 0.000 1.074 301 L CA 2.648 57.431 54.840 -0.094 0.000 0.760 301 L CB -1.200 40.815 42.059 -0.073 0.000 0.889 301 L HN 0.438 nan 8.230 nan 0.000 0.433 302 E N -0.317 119.826 120.200 -0.095 0.000 2.038 302 E HA -0.232 4.114 4.350 -0.005 0.000 0.195 302 E C 2.269 178.823 176.600 -0.077 0.000 1.000 302 E CA 2.092 58.473 56.400 -0.031 0.000 0.803 302 E CB -0.572 29.154 29.700 0.043 0.000 0.750 302 E HN 0.696 nan 8.360 nan 0.000 0.448 303 S N -0.314 115.332 115.700 -0.090 0.000 2.399 303 S HA -0.209 4.258 4.470 -0.005 0.000 0.231 303 S C 1.975 176.482 174.600 -0.155 0.000 1.022 303 S CA 1.052 59.184 58.200 -0.114 0.000 0.983 303 S CB -0.372 62.770 63.200 -0.097 0.000 0.803 303 S HN 0.249 nan 8.310 nan 0.000 0.480 304 Q N 0.192 119.871 119.800 -0.202 0.000 2.016 304 Q HA 0.035 4.372 4.340 -0.005 0.000 0.200 304 Q C 1.909 177.960 176.000 0.086 0.000 0.978 304 Q CA 1.230 56.983 55.803 -0.083 0.000 0.833 304 Q CB -0.516 28.199 28.738 -0.039 0.000 0.895 304 Q HN 0.633 nan 8.270 nan 0.000 0.427 305 F N 1.345 121.123 119.950 -0.285 0.000 2.325 305 F HA -0.026 4.497 4.527 -0.006 0.000 0.299 305 F C 2.299 177.722 175.800 -0.628 0.000 1.090 305 F CA 0.543 58.344 58.000 -0.331 0.000 1.392 305 F CB -0.486 38.374 39.000 -0.235 0.000 1.053 305 F HN 0.070 nan 8.300 nan 0.000 0.521 306 K N 0.579 120.629 120.400 -0.582 0.000 2.103 306 K HA -0.180 4.136 4.320 -0.005 0.000 0.207 306 K C 2.285 178.740 176.600 -0.243 0.000 1.048 306 K CA 1.730 57.594 56.287 -0.704 0.000 0.930 306 K CB -0.133 32.165 32.500 -0.336 0.000 0.716 306 K HN 0.334 nan 8.250 nan 0.000 0.444 307 S N 0.248 115.870 115.700 -0.130 0.000 2.383 307 S HA -0.109 4.357 4.470 -0.005 0.000 0.227 307 S C 2.023 176.602 174.600 -0.035 0.000 1.026 307 S CA 0.796 58.961 58.200 -0.058 0.000 0.981 307 S CB -0.138 63.042 63.200 -0.033 0.000 0.818 307 S HN 0.197 nan 8.310 nan 0.000 0.472 308 M N 0.330 119.935 119.600 0.008 0.000 2.175 308 M HA 0.055 4.532 4.480 -0.005 0.000 0.264 308 M C 2.107 178.492 176.300 0.141 0.000 1.063 308 M CA 1.301 56.676 55.300 0.126 0.000 1.119 308 M CB -1.332 31.307 32.600 0.065 0.000 1.377 308 M HN 0.534 nan 8.290 nan 0.000 0.415 309 Y N 1.889 122.151 120.300 -0.062 0.000 2.114 309 Y HA -0.256 4.293 4.550 -0.002 0.000 0.284 309 Y C 1.920 177.829 175.900 0.016 0.000 1.143 309 Y CA 1.960 60.070 58.100 0.017 0.000 1.135 309 Y CB -0.308 38.176 38.460 0.040 0.000 0.980 309 Y HN 0.227 nan 8.280 nan 0.000 0.499 310 D N 0.191 120.617 120.400 0.042 0.000 2.104 310 D HA -0.195 4.442 4.640 -0.005 0.000 0.194 310 D C 2.071 178.264 176.300 -0.179 0.000 0.994 310 D CA 1.862 55.831 54.000 -0.053 0.000 0.830 310 D CB -0.303 40.503 40.800 0.011 0.000 0.959 310 D HN 0.358 nan 8.370 nan 0.000 0.452 311 K N -1.138 119.098 120.400 -0.272 0.000 2.116 311 K HA -0.047 4.270 4.320 -0.005 0.000 0.203 311 K C 1.373 177.599 176.600 -0.623 0.000 1.052 311 K CA 1.017 56.968 56.287 -0.561 0.000 0.952 311 K CB 0.080 32.044 32.500 -0.894 0.000 0.729 311 K HN 0.052 nan 8.250 nan 0.000 0.446 312 F N -1.403 118.561 119.950 0.023 0.000 2.537 312 F HA 0.140 4.663 4.527 -0.007 0.000 0.275 312 F C 1.897 177.761 175.800 0.107 0.000 0.947 312 F CA -0.194 57.877 58.000 0.119 0.000 1.238 312 F CB -0.420 38.631 39.000 0.085 0.000 1.071 312 F HN -0.290 nan 8.300 nan 0.000 0.749 313 V N 0.655 120.663 119.914 0.157 0.000 2.287 313 V HA -0.302 3.815 4.120 -0.005 0.000 0.248 313 V C 2.508 178.522 176.094 -0.133 0.000 1.053 313 V CA 2.617 64.926 62.300 0.014 0.000 1.027 313 V CB -1.573 30.250 31.823 0.001 0.000 0.646 313 V HN 0.582 nan 8.190 nan 0.000 0.447 314 T N -2.608 111.751 114.554 -0.326 0.000 3.051 314 T HA -0.151 4.195 4.350 -0.005 0.000 0.269 314 T C 1.515 176.163 174.700 -0.086 0.000 1.127 314 T CA 0.837 62.776 62.100 -0.268 0.000 1.107 314 T CB -0.187 68.482 68.868 -0.331 0.000 0.898 314 T HN 0.430 nan 8.240 nan 0.000 0.517 315 Q N 0.521 120.325 119.800 0.007 0.000 2.319 315 Q HA 0.299 4.635 4.340 -0.005 0.000 0.202 315 Q C 1.662 177.626 176.000 -0.060 0.000 0.896 315 Q CA 0.625 56.461 55.803 0.055 0.000 0.942 315 Q CB 0.501 29.376 28.738 0.227 0.000 1.083 315 Q HN 0.796 nan 8.270 nan 0.000 0.510 316 G N 0.639 109.408 108.800 -0.051 0.000 2.157 316 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.248 316 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.248 316 G C -0.427 174.391 174.900 -0.136 0.000 0.979 316 G CA -0.254 44.781 45.100 -0.108 0.000 0.650 316 G HN 0.300 nan 8.290 nan 0.000 0.529 317 Y N 1.250 121.648 120.300 0.162 0.000 2.425 317 Y HA 0.486 5.032 4.550 -0.006 0.000 0.347 317 Y C -1.711 174.256 175.900 0.112 0.000 0.976 317 Y CA -2.394 55.817 58.100 0.185 0.000 1.190 317 Y CB 1.065 39.652 38.460 0.213 0.000 1.136 317 Y HN -0.002 nan 8.280 nan 0.000 0.517 318 P HA 0.012 nan 4.420 nan 0.000 0.269 318 P C -0.788 176.536 177.300 0.039 0.000 1.217 318 P CA -0.030 63.081 63.100 0.018 0.000 0.783 318 P CB 0.767 32.336 31.700 -0.218 0.000 0.898 319 V N 2.535 122.446 119.914 -0.005 0.000 2.540 319 V HA 0.310 4.426 4.120 -0.005 0.000 0.302 319 V C -0.156 175.895 176.094 -0.071 0.000 1.035 319 V CA -0.590 61.685 62.300 -0.042 0.000 0.873 319 V CB 2.273 34.075 31.823 -0.035 0.000 0.992 319 V HN 0.172 nan 8.190 nan 0.000 0.428 320 V N 5.724 125.601 119.914 -0.061 0.000 2.378 320 V HA 0.397 4.514 4.120 -0.005 0.000 0.288 320 V C -0.019 176.071 176.094 -0.006 0.000 1.016 320 V CA -0.518 61.768 62.300 -0.024 0.000 0.840 320 V CB 1.718 33.551 31.823 0.018 0.000 0.994 320 V HN 0.625 nan 8.190 nan 0.000 0.431 321 I N 5.083 125.642 120.570 -0.018 0.000 2.352 321 I HA 0.123 4.290 4.170 -0.005 0.000 0.303 321 I C 1.718 177.945 176.117 0.183 0.000 1.194 321 I CA 0.451 61.779 61.300 0.046 0.000 1.518 321 I CB -0.074 37.879 38.000 -0.079 0.000 1.489 321 I HN 0.740 nan 8.210 nan 0.000 0.702 322 G N 5.422 114.365 108.800 0.238 0.000 2.509 322 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.218 322 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.218 322 G C 0.529 175.431 174.900 0.004 0.000 1.124 322 G CA 0.204 45.416 45.100 0.187 0.000 0.776 322 G HN 0.585 nan 8.290 nan 0.000 0.547 323 E N -1.201 118.907 120.200 -0.153 0.000 2.343 323 E HA 0.542 4.888 4.350 -0.005 0.000 0.278 323 E C -1.429 175.067 176.600 -0.173 0.000 0.910 323 E CA -0.904 55.326 56.400 -0.283 0.000 0.757 323 E CB 2.389 31.692 29.700 -0.660 0.000 1.218 323 E HN 0.197 nan 8.360 nan 0.000 0.435 324 F N -0.466 119.258 119.950 -0.376 0.000 2.713 324 F HA 0.872 5.395 4.527 -0.007 0.000 0.311 324 F C -0.431 175.232 175.800 -0.227 0.000 1.141 324 F CA -0.409 57.367 58.000 -0.374 0.000 0.939 324 F CB 1.650 40.670 39.000 0.034 0.000 1.325 324 F HN 0.682 nan 8.300 nan 0.000 0.453 325 G N 0.613 109.470 108.800 0.095 0.000 2.352 325 G HA2 0.569 4.526 3.960 -0.005 0.000 0.302 325 G HA3 0.569 4.526 3.960 -0.005 0.000 0.302 325 G C -1.934 173.315 174.900 0.582 0.000 1.370 325 G CA -0.432 44.864 45.100 0.326 0.000 0.918 325 G HN 1.730 nan 8.290 nan 0.000 0.610 326 S N -0.915 115.027 115.700 0.403 0.000 2.541 326 S HA 0.758 5.225 4.470 -0.005 0.000 0.280 326 S C 0.098 174.451 174.600 -0.412 0.000 1.112 326 S CA -0.528 57.574 58.200 -0.163 0.000 0.925 326 S CB 1.607 64.457 63.200 -0.583 0.000 1.067 326 S HN 1.741 nan 8.310 nan 0.000 0.479 327 I N -0.643 119.459 120.570 -0.780 0.000 2.779 327 I HA 0.385 4.552 4.170 -0.005 0.000 0.285 327 I C -0.038 175.822 176.117 -0.429 0.000 1.134 327 I CA -0.376 60.423 61.300 -0.836 0.000 1.398 327 I CB 0.345 37.908 38.000 -0.727 0.000 1.404 327 I HN 0.554 nan 8.210 nan 0.000 0.587 328 D N 4.746 124.979 120.400 -0.279 0.000 2.363 328 D HA 0.071 4.708 4.640 -0.005 0.000 0.263 328 D C -0.084 176.176 176.300 -0.067 0.000 1.258 328 D CA 0.266 54.178 54.000 -0.146 0.000 0.907 328 D CB 0.681 41.398 40.800 -0.137 0.000 1.107 328 D HN 0.585 nan 8.370 nan 0.000 0.495 329 K N 1.990 122.383 120.400 -0.011 0.000 2.537 329 K HA 0.048 4.364 4.320 -0.005 0.000 0.206 329 K C 1.355 178.030 176.600 0.125 0.000 1.041 329 K CA -0.010 56.383 56.287 0.176 0.000 1.090 329 K CB 0.569 33.179 32.500 0.183 0.000 0.833 329 K HN 0.425 nan 8.250 nan 0.000 0.493 330 T N -1.828 112.726 114.554 -0.001 0.000 3.007 330 T HA -0.138 4.208 4.350 -0.005 0.000 0.270 330 T C 1.929 176.577 174.700 -0.088 0.000 1.107 330 T CA 1.413 63.503 62.100 -0.017 0.000 1.118 330 T CB -0.202 68.644 68.868 -0.036 0.000 0.889 330 T HN 0.130 nan 8.240 nan 0.000 0.506 331 S N -0.075 115.486 115.700 -0.232 0.000 2.515 331 S HA 0.032 4.498 4.470 -0.005 0.000 0.231 331 S C 1.321 175.657 174.600 -0.440 0.000 0.987 331 S CA -0.027 57.939 58.200 -0.391 0.000 0.936 331 S CB -0.630 62.217 63.200 -0.588 0.000 0.766 331 S HN 0.660 nan 8.310 nan 0.000 0.528 332 Y N 0.815 121.100 120.300 -0.025 0.000 2.581 332 Y HA 0.444 4.990 4.550 -0.007 0.000 0.271 332 Y C 0.377 176.283 175.900 0.009 0.000 1.100 332 Y CA -0.503 57.593 58.100 -0.006 0.000 1.281 332 Y CB 0.438 38.898 38.460 -0.000 0.000 1.237 332 Y HN 0.284 nan 8.280 nan 0.000 0.514 333 D N -0.723 119.781 120.400 0.174 0.000 2.613 333 D HA 0.111 4.748 4.640 -0.005 0.000 0.230 333 D C 0.404 176.766 176.300 0.104 0.000 1.365 333 D CA 0.051 54.132 54.000 0.135 0.000 0.976 333 D CB 1.371 42.268 40.800 0.161 0.000 1.415 333 D HN 0.017 nan 8.370 nan 0.000 0.589 334 S N 1.540 117.283 115.700 0.072 0.000 2.547 334 S HA -0.124 4.343 4.470 -0.005 0.000 0.235 334 S C 1.431 176.070 174.600 0.065 0.000 0.980 334 S CA 1.033 59.263 58.200 0.049 0.000 0.941 334 S CB -0.270 62.946 63.200 0.028 0.000 0.763 334 S HN 0.353 nan 8.310 nan 0.000 0.532 335 S N 0.853 116.621 115.700 0.113 0.000 2.575 335 S HA 0.128 4.594 4.470 -0.005 0.000 0.215 335 S C 1.538 176.251 174.600 0.188 0.000 0.966 335 S CA 0.050 58.328 58.200 0.131 0.000 0.911 335 S CB -0.752 62.567 63.200 0.199 0.000 0.780 335 S HN 0.653 nan 8.310 nan 0.000 0.514 336 N N 2.500 121.328 118.700 0.214 0.000 2.149 336 N HA -0.178 4.559 4.740 -0.005 0.000 0.188 336 N C 1.067 176.718 175.510 0.235 0.000 1.019 336 N CA 1.352 54.577 53.050 0.292 0.000 0.857 336 N CB -0.353 38.254 38.487 0.200 0.000 0.997 336 N HN 0.368 nan 8.380 nan 0.000 0.426 337 N N 0.694 119.460 118.700 0.110 0.000 2.364 337 N HA -0.084 4.652 4.740 -0.005 0.000 0.183 337 N C 1.761 177.293 175.510 0.036 0.000 1.022 337 N CA 0.410 53.502 53.050 0.070 0.000 0.883 337 N CB -0.214 38.287 38.487 0.022 0.000 0.965 337 N HN 0.124 nan 8.380 nan 0.000 0.438 338 V N 0.342 120.217 119.914 -0.065 0.000 2.343 338 V HA -0.220 3.897 4.120 -0.005 0.000 0.247 338 V C 1.549 177.498 176.094 -0.241 0.000 1.051 338 V CA 1.456 63.608 62.300 -0.246 0.000 1.036 338 V CB -0.593 30.933 31.823 -0.495 0.000 0.654 338 V HN 0.238 nan 8.190 nan 0.000 0.451 339 Y N 0.001 120.426 120.300 0.207 0.000 2.420 339 Y HA 0.047 4.595 4.550 -0.002 0.000 0.292 339 Y C 2.569 178.731 175.900 0.437 0.000 1.119 339 Y CA 0.490 58.755 58.100 0.275 0.000 1.229 339 Y CB -0.405 38.186 38.460 0.219 0.000 1.026 339 Y HN 0.104 nan 8.280 nan 0.000 0.554 340 R N -0.045 120.765 120.500 0.516 0.000 2.081 340 R HA -0.115 4.221 4.340 -0.005 0.000 0.235 340 R C 2.444 178.955 176.300 0.352 0.000 1.131 340 R CA 1.202 57.562 56.100 0.434 0.000 0.960 340 R CB -0.653 29.787 30.300 0.234 0.000 0.856 340 R HN 0.320 nan 8.270 nan 0.000 0.436 341 A N 1.393 124.348 122.820 0.224 0.000 1.930 341 A HA -0.064 4.253 4.320 -0.005 0.000 0.217 341 A C 2.392 180.093 177.584 0.195 0.000 1.175 341 A CA 1.573 53.710 52.037 0.165 0.000 0.627 341 A CB -0.494 18.552 19.000 0.076 0.000 0.815 341 A HN 0.379 nan 8.150 nan 0.000 0.443 342 A N -1.368 121.591 122.820 0.232 0.000 1.877 342 A HA -0.102 4.214 4.320 -0.005 0.000 0.216 342 A C 2.147 179.928 177.584 0.329 0.000 1.186 342 A CA 1.672 53.884 52.037 0.291 0.000 0.620 342 A CB -0.860 18.369 19.000 0.381 0.000 0.822 342 A HN 0.700 nan 8.150 nan 0.000 0.443 343 Y N 0.671 121.042 120.300 0.118 0.000 2.097 343 Y HA -0.139 4.407 4.550 -0.006 0.000 0.282 343 Y C 2.697 178.591 175.900 -0.010 0.000 1.152 343 Y CA 1.525 59.443 58.100 -0.303 0.000 1.136 343 Y CB -0.648 37.678 38.460 -0.223 0.000 0.975 343 Y HN 0.299 nan 8.280 nan 0.000 0.498 344 A N 0.055 123.027 122.820 0.253 0.000 1.933 344 A HA -0.229 4.087 4.320 -0.005 0.000 0.218 344 A C 2.264 179.937 177.584 0.148 0.000 1.175 344 A CA 1.966 54.210 52.037 0.344 0.000 0.628 344 A CB -0.785 18.504 19.000 0.481 0.000 0.814 344 A HN 0.542 nan 8.150 nan 0.000 0.444 345 K N -0.259 120.209 120.400 0.113 0.000 2.026 345 K HA -0.071 4.245 4.320 -0.005 0.000 0.208 345 K C 2.139 178.742 176.600 0.005 0.000 1.048 345 K CA 1.404 57.730 56.287 0.065 0.000 0.929 345 K CB -0.373 32.174 32.500 0.079 0.000 0.713 345 K HN 0.345 nan 8.250 nan 0.000 0.439 346 A N 0.375 123.197 122.820 0.004 0.000 1.877 346 A HA -0.108 4.209 4.320 -0.005 0.000 0.216 346 A C 2.271 179.753 177.584 -0.170 0.000 1.186 346 A CA 1.740 53.770 52.037 -0.012 0.000 0.620 346 A CB -0.770 18.332 19.000 0.170 0.000 0.822 346 A HN 0.168 nan 8.150 nan 0.000 0.443 347 V N -0.133 119.572 119.914 -0.349 0.000 2.332 347 V HA -0.248 3.868 4.120 -0.005 0.000 0.248 347 V C 2.755 178.640 176.094 -0.349 0.000 1.055 347 V CA 2.540 64.543 62.300 -0.496 0.000 1.038 347 V CB -1.310 30.077 31.823 -0.726 0.000 0.651 347 V HN 0.619 nan 8.190 nan 0.000 0.450 348 T N 0.304 114.667 114.554 -0.319 0.000 2.777 348 T HA -0.122 4.224 4.350 -0.005 0.000 0.266 348 T C 2.040 176.704 174.700 -0.060 0.000 1.040 348 T CA 1.593 63.590 62.100 -0.171 0.000 1.141 348 T CB -0.409 68.444 68.868 -0.025 0.000 0.868 348 T HN 0.569 nan 8.240 nan 0.000 0.444 349 A N 1.231 124.021 122.820 -0.050 0.000 1.930 349 A HA -0.034 4.282 4.320 -0.005 0.000 0.217 349 A C 2.203 179.777 177.584 -0.017 0.000 1.175 349 A CA 1.725 53.744 52.037 -0.030 0.000 0.627 349 A CB -0.412 18.573 19.000 -0.025 0.000 0.815 349 A HN 0.341 nan 8.150 nan 0.000 0.443 350 K N 0.115 120.515 120.400 0.001 0.000 2.057 350 K HA 0.070 4.387 4.320 -0.005 0.000 0.206 350 K C 2.060 178.848 176.600 0.313 0.000 1.050 350 K CA 1.410 57.760 56.287 0.105 0.000 0.935 350 K CB -0.506 31.973 32.500 -0.036 0.000 0.715 350 K HN 0.316 nan 8.250 nan 0.000 0.439 351 A N 0.836 123.849 122.820 0.321 0.000 1.908 351 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 351 A C 2.082 179.705 177.584 0.064 0.000 1.181 351 A CA 2.203 54.330 52.037 0.151 0.000 0.627 351 A CB -0.616 18.381 19.000 -0.004 0.000 0.818 351 A HN 0.362 nan 8.150 nan 0.000 0.445 352 K N 0.264 120.677 120.400 0.022 0.000 2.063 352 K HA -0.206 4.111 4.320 -0.005 0.000 0.208 352 K C 2.065 178.632 176.600 -0.056 0.000 1.048 352 K CA 2.089 58.366 56.287 -0.016 0.000 0.928 352 K CB -0.211 32.274 32.500 -0.026 0.000 0.713 352 K HN 0.477 nan 8.250 nan 0.000 0.442 353 K N -0.903 119.433 120.400 -0.107 0.000 2.057 353 K HA -0.163 4.153 4.320 -0.005 0.000 0.207 353 K C 0.982 177.316 176.600 -0.443 0.000 1.049 353 K CA 1.498 57.605 56.287 -0.300 0.000 0.931 353 K CB -0.140 32.125 32.500 -0.393 0.000 0.714 353 K HN 0.207 nan 8.250 nan 0.000 0.440 354 Y N 0.945 121.209 120.300 -0.060 0.000 2.495 354 Y HA 0.203 4.751 4.550 -0.004 0.000 0.293 354 Y C -0.403 175.555 175.900 0.096 0.000 1.186 354 Y CA -0.109 57.952 58.100 -0.066 0.000 1.266 354 Y CB 0.341 38.801 38.460 -0.000 0.000 1.101 354 Y HN 0.011 nan 8.280 nan 0.000 0.517 355 K N -0.304 120.172 120.400 0.127 0.000 3.125 355 K HA -0.206 4.111 4.320 -0.005 0.000 0.268 355 K C -0.553 176.094 176.600 0.079 0.000 1.078 355 K CA 0.976 57.327 56.287 0.107 0.000 0.775 355 K CB -1.945 30.656 32.500 0.169 0.000 1.253 355 K HN 0.500 nan 8.250 nan 0.000 0.486 356 M N -2.839 116.780 119.600 0.032 0.000 2.716 356 M HA 0.600 5.076 4.480 -0.005 0.000 0.307 356 M C -0.148 176.119 176.300 -0.055 0.000 1.223 356 M CA -1.433 53.843 55.300 -0.040 0.000 0.871 356 M CB 1.813 34.335 32.600 -0.129 0.000 1.739 356 M HN -0.208 nan 8.290 nan 0.000 0.475 357 V N 2.465 122.344 119.914 -0.059 0.000 2.364 357 V HA 0.400 4.517 4.120 -0.005 0.000 0.272 357 V C -2.259 173.852 176.094 0.028 0.000 1.036 357 V CA -1.345 60.945 62.300 -0.017 0.000 0.880 357 V CB 0.695 32.502 31.823 -0.026 0.000 0.991 357 V HN 0.658 nan 8.190 nan 0.000 0.460 358 P HA 0.366 nan 4.420 nan 0.000 0.293 358 P C -0.914 176.647 177.300 0.437 0.000 1.300 358 P CA -0.376 62.817 63.100 0.156 0.000 0.792 358 P CB 1.626 33.320 31.700 -0.011 0.000 0.925 359 V N 5.312 125.557 119.914 0.551 0.000 2.349 359 V HA 0.176 4.292 4.120 -0.005 0.000 0.284 359 V C -0.233 176.050 176.094 0.315 0.000 1.014 359 V CA -0.899 61.666 62.300 0.441 0.000 0.826 359 V CB 0.763 32.735 31.823 0.248 0.000 1.009 359 V HN 0.457 nan 8.190 nan 0.000 0.431 360 Y N 4.623 124.941 120.300 0.030 0.000 2.526 360 Y HA 0.089 4.637 4.550 -0.003 0.000 0.330 360 Y C 0.184 175.847 175.900 -0.395 0.000 1.156 360 Y CA -0.054 57.725 58.100 -0.535 0.000 1.419 360 Y CB 0.629 38.925 38.460 -0.273 0.000 1.250 360 Y HN 0.759 nan 8.280 nan 0.000 0.540 361 W N 9.248 129.699 121.300 -1.415 0.000 2.481 361 W HA 0.161 4.816 4.660 -0.007 0.000 0.320 361 W C -1.036 174.806 176.519 -1.128 0.000 1.209 361 W CA -0.534 56.142 57.345 -1.115 0.000 1.400 361 W CB 0.561 29.435 29.460 -0.976 0.000 1.361 361 W HN 0.590 nan 8.180 nan 0.000 0.456 362 D N 5.753 125.329 120.400 -1.374 0.000 2.425 362 D HA 0.013 4.650 4.640 -0.005 0.000 0.240 362 D C 0.709 176.349 176.300 -1.099 0.000 1.080 362 D CA -0.158 53.360 54.000 -0.803 0.000 0.836 362 D CB 0.980 41.490 40.800 -0.483 0.000 1.125 362 D HN 0.507 nan 8.370 nan 0.000 0.525 363 N N 2.937 121.236 118.700 -0.669 0.000 2.230 363 N HA 0.109 4.845 4.740 -0.005 0.000 0.202 363 N C 1.301 176.777 175.510 -0.058 0.000 1.119 363 N CA 0.438 53.232 53.050 -0.425 0.000 0.851 363 N CB 0.464 38.917 38.487 -0.057 0.000 0.990 363 N HN 0.621 nan 8.380 nan 0.000 0.497 364 G N -0.037 108.775 108.800 0.019 0.000 2.245 364 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.264 364 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.264 364 G C -0.178 174.838 174.900 0.194 0.000 0.985 364 G CA 0.508 45.690 45.100 0.137 0.000 0.625 364 G HN 0.729 nan 8.290 nan 0.000 0.536 365 H N 1.509 120.637 119.070 0.097 0.000 2.864 365 H HA 0.308 4.861 4.556 -0.005 0.000 0.281 365 H C -0.449 174.926 175.328 0.078 0.000 1.093 365 H CA -0.349 55.752 56.048 0.088 0.000 1.453 365 H CB 0.068 29.885 29.762 0.091 0.000 1.462 365 H HN 0.214 nan 8.280 nan 0.000 0.480 366 N N 3.953 122.512 118.700 -0.236 0.000 2.457 366 N HA 0.318 5.055 4.740 -0.005 0.000 0.250 366 N C -0.021 175.182 175.510 -0.511 0.000 0.982 366 N CA 0.038 52.929 53.050 -0.265 0.000 0.941 366 N CB 1.953 40.385 38.487 -0.092 0.000 1.120 366 N HN 0.923 nan 8.380 nan 0.000 0.505 367 G N 0.724 109.182 108.800 -0.569 0.000 2.343 367 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.289 367 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.289 367 G C -1.493 173.183 174.900 -0.373 0.000 1.295 367 G CA -0.889 43.914 45.100 -0.496 0.000 0.869 367 G HN 0.430 nan 8.290 nan 0.000 0.522 368 Q N -0.032 119.621 119.800 -0.245 0.000 2.244 368 Q HA 0.332 4.668 4.340 -0.005 0.000 0.278 368 Q C 0.621 176.450 176.000 -0.285 0.000 1.093 368 Q CA 1.117 56.694 55.803 -0.377 0.000 0.916 368 Q CB -0.357 28.067 28.738 -0.523 0.000 1.159 368 Q HN 0.817 nan 8.270 nan 0.000 0.384 369 H N -0.346 118.689 119.070 -0.059 0.000 3.257 369 H HA -0.188 4.364 4.556 -0.006 0.000 0.222 369 H C 0.507 175.758 175.328 -0.128 0.000 1.143 369 H CA -0.081 55.900 56.048 -0.113 0.000 1.152 369 H CB -1.626 28.103 29.762 -0.056 0.000 1.188 369 H HN 0.747 nan 8.280 nan 0.000 0.315 370 G N -0.602 108.196 108.800 -0.004 0.000 2.636 370 G HA2 0.300 4.257 3.960 -0.005 0.000 0.246 370 G HA3 0.300 4.257 3.960 -0.005 0.000 0.246 370 G C 0.199 175.044 174.900 -0.092 0.000 1.216 370 G CA -0.148 44.964 45.100 0.020 0.000 0.854 370 G HN 0.201 nan 8.290 nan 0.000 0.572 371 F N 0.387 120.397 119.950 0.099 0.000 2.767 371 F HA 0.410 4.933 4.527 -0.007 0.000 0.323 371 F C 1.741 177.634 175.800 0.155 0.000 1.091 371 F CA -0.021 58.049 58.000 0.118 0.000 1.192 371 F CB 0.306 39.340 39.000 0.057 0.000 1.056 371 F HN 0.541 nan 8.300 nan 0.000 0.571 372 A N 0.817 123.793 122.820 0.259 0.000 2.483 372 A HA 0.351 4.668 4.320 -0.005 0.000 0.238 372 A C 0.852 178.540 177.584 0.173 0.000 1.070 372 A CA 0.192 52.365 52.037 0.228 0.000 0.770 372 A CB 0.259 19.357 19.000 0.164 0.000 1.008 372 A HN 0.433 nan 8.150 nan 0.000 0.497 373 L N 0.206 121.533 121.223 0.172 0.000 2.781 373 L HA 0.303 4.640 4.340 -0.005 0.000 0.245 373 L C -0.738 175.868 176.870 -0.440 0.000 1.118 373 L CA 0.163 54.899 54.840 -0.174 0.000 0.918 373 L CB -0.000 41.861 42.059 -0.330 0.000 1.246 373 L HN 0.640 nan 8.230 nan 0.000 0.526 374 F N -0.608 119.417 119.950 0.125 0.000 2.563 374 F HA 0.361 4.886 4.527 -0.004 0.000 0.316 374 F C 0.335 176.177 175.800 0.070 0.000 1.076 374 F CA -1.028 57.011 58.000 0.065 0.000 0.921 374 F CB 1.037 40.049 39.000 0.020 0.000 1.209 374 F HN -0.218 nan 8.300 nan 0.000 0.462 375 N N 2.041 120.872 118.700 0.219 0.000 2.406 375 N HA 0.174 4.911 4.740 -0.005 0.000 0.251 375 N C 0.621 176.217 175.510 0.143 0.000 1.069 375 N CA 0.042 53.179 53.050 0.145 0.000 0.947 375 N CB 0.789 39.327 38.487 0.085 0.000 1.111 375 N HN 0.666 nan 8.380 nan 0.000 0.497 376 R N 1.580 122.161 120.500 0.135 0.000 2.200 376 R HA 0.062 4.399 4.340 -0.005 0.000 0.208 376 R C 1.713 178.050 176.300 0.061 0.000 1.033 376 R CA 0.586 56.746 56.100 0.099 0.000 1.000 376 R CB 0.218 30.589 30.300 0.119 0.000 0.906 376 R HN 0.467 nan 8.270 nan 0.000 0.462 377 S N 0.990 116.728 115.700 0.064 0.000 2.368 377 S HA -0.036 4.430 4.470 -0.005 0.000 0.224 377 S C 1.256 175.875 174.600 0.031 0.000 1.029 377 S CA 1.102 59.328 58.200 0.044 0.000 0.988 377 S CB -0.017 63.211 63.200 0.046 0.000 0.838 377 S HN 0.371 nan 8.310 nan 0.000 0.462 378 N N 0.858 119.580 118.700 0.036 0.000 2.254 378 N HA 0.121 4.858 4.740 -0.005 0.000 0.190 378 N C -0.068 175.456 175.510 0.024 0.000 1.107 378 N CA 0.089 53.156 53.050 0.027 0.000 0.869 378 N CB -0.156 38.349 38.487 0.030 0.000 0.983 378 N HN 0.245 nan 8.380 nan 0.000 0.487 379 N N 0.610 119.328 118.700 0.029 0.000 2.740 379 N HA -0.150 4.587 4.740 -0.005 0.000 0.248 379 N C -1.067 174.472 175.510 0.049 0.000 1.062 379 N CA 1.074 54.131 53.050 0.011 0.000 0.704 379 N CB -1.175 37.295 38.487 -0.028 0.000 0.968 379 N HN 0.423 nan 8.380 nan 0.000 0.547 380 T N -4.211 110.402 114.554 0.098 0.000 2.932 380 T HA 0.688 5.035 4.350 -0.005 0.000 0.289 380 T C 0.221 175.034 174.700 0.188 0.000 1.039 380 T CA -0.876 61.291 62.100 0.111 0.000 1.024 380 T CB 1.837 70.740 68.868 0.058 0.000 1.090 380 T HN -0.040 nan 8.240 nan 0.000 0.496 381 V N 2.713 122.707 119.914 0.133 0.000 2.555 381 V HA 0.317 4.434 4.120 -0.005 0.000 0.286 381 V C 1.623 177.683 176.094 -0.056 0.000 1.044 381 V CA 0.369 62.666 62.300 -0.005 0.000 1.026 381 V CB 0.799 32.588 31.823 -0.058 0.000 0.981 381 V HN 1.243 nan 8.190 nan 0.000 0.480 382 T N 0.321 114.804 114.554 -0.119 0.000 2.975 382 T HA 0.171 4.518 4.350 -0.005 0.000 0.257 382 T C 0.557 175.194 174.700 -0.105 0.000 1.003 382 T CA -0.142 61.911 62.100 -0.080 0.000 0.932 382 T CB 0.371 69.214 68.868 -0.042 0.000 1.087 382 T HN 0.498 nan 8.240 nan 0.000 0.512 383 Q N 1.169 120.866 119.800 -0.172 0.000 2.719 383 Q HA 0.341 4.678 4.340 -0.005 0.000 0.376 383 Q C 0.540 176.446 176.000 -0.158 0.000 0.856 383 Q CA -0.130 55.589 55.803 -0.141 0.000 1.038 383 Q CB 1.432 30.096 28.738 -0.123 0.000 1.418 383 Q HN 0.343 nan 8.270 nan 0.000 0.395 384 Q N 1.081 120.803 119.800 -0.130 0.000 2.152 384 Q HA -0.170 4.167 4.340 -0.005 0.000 0.206 384 Q C 1.387 177.339 176.000 -0.080 0.000 0.985 384 Q CA 1.891 57.629 55.803 -0.108 0.000 0.863 384 Q CB 0.201 28.895 28.738 -0.074 0.000 0.904 384 Q HN 0.280 nan 8.270 nan 0.000 0.422 385 N N -0.610 118.054 118.700 -0.061 0.000 2.270 385 N HA -0.030 4.707 4.740 -0.005 0.000 0.181 385 N C 1.437 176.930 175.510 -0.028 0.000 1.016 385 N CA 0.977 54.004 53.050 -0.039 0.000 0.870 385 N CB -0.026 38.444 38.487 -0.028 0.000 0.979 385 N HN 0.379 nan 8.380 nan 0.000 0.431 386 I N 0.185 120.731 120.570 -0.041 0.000 2.202 386 I HA -0.200 3.966 4.170 -0.005 0.000 0.242 386 I C 1.882 177.971 176.117 -0.048 0.000 1.091 386 I CA 0.717 61.999 61.300 -0.030 0.000 1.368 386 I CB -0.202 37.760 38.000 -0.063 0.000 1.058 386 I HN 0.036 nan 8.210 nan 0.000 0.410 387 I N 1.137 121.654 120.570 -0.088 0.000 2.151 387 I HA -0.333 3.834 4.170 -0.005 0.000 0.243 387 I C 2.237 178.309 176.117 -0.075 0.000 1.080 387 I CA 1.421 62.679 61.300 -0.070 0.000 1.339 387 I CB -0.614 37.329 38.000 -0.094 0.000 1.039 387 I HN 0.306 nan 8.210 nan 0.000 0.409 388 N N 1.047 119.712 118.700 -0.059 0.000 2.104 388 N HA -0.154 4.583 4.740 -0.005 0.000 0.190 388 N C 1.882 177.377 175.510 -0.024 0.000 1.024 388 N CA 1.683 54.706 53.050 -0.046 0.000 0.853 388 N CB -0.437 38.029 38.487 -0.036 0.000 1.008 388 N HN 0.405 nan 8.380 nan 0.000 0.424 389 A N 1.142 123.963 122.820 0.001 0.000 1.898 389 A HA -0.051 4.266 4.320 -0.005 0.000 0.216 389 A C 2.322 179.932 177.584 0.043 0.000 1.181 389 A CA 0.855 52.912 52.037 0.033 0.000 0.620 389 A CB -0.627 18.414 19.000 0.069 0.000 0.819 389 A HN 0.218 nan 8.150 nan 0.000 0.442 390 I N -0.495 120.108 120.570 0.054 0.000 2.127 390 I HA -0.306 3.861 4.170 -0.005 0.000 0.241 390 I C 2.578 178.686 176.117 -0.016 0.000 1.075 390 I CA 1.407 62.752 61.300 0.075 0.000 1.334 390 I CB -0.455 37.625 38.000 0.134 0.000 1.040 390 I HN 0.266 nan 8.210 nan 0.000 0.405 391 M N 0.121 119.670 119.600 -0.084 0.000 2.159 391 M HA -0.205 4.272 4.480 -0.005 0.000 0.263 391 M C 2.270 178.539 176.300 -0.050 0.000 1.063 391 M CA 1.763 57.004 55.300 -0.097 0.000 1.110 391 M CB -1.350 31.173 32.600 -0.128 0.000 1.374 391 M HN 0.324 nan 8.290 nan 0.000 0.411 392 Q N -0.150 119.631 119.800 -0.031 0.000 2.084 392 Q HA -0.092 4.245 4.340 -0.005 0.000 0.202 392 Q C 2.250 178.243 176.000 -0.012 0.000 0.978 392 Q CA 1.549 57.341 55.803 -0.018 0.000 0.844 392 Q CB -0.585 28.148 28.738 -0.008 0.000 0.898 392 Q HN 0.687 nan 8.270 nan 0.000 0.426 393 G N 0.395 109.193 108.800 -0.003 0.000 2.432 393 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.219 393 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.219 393 G C 1.266 176.158 174.900 -0.012 0.000 1.135 393 G CA 0.479 45.577 45.100 -0.003 0.000 0.767 393 G HN 0.166 nan 8.290 nan 0.000 0.550 394 M N 0.545 120.136 119.600 -0.014 0.000 2.659 394 M HA 0.229 4.706 4.480 -0.005 0.000 0.243 394 M C 1.199 177.485 176.300 -0.023 0.000 1.111 394 M CA 0.149 55.438 55.300 -0.017 0.000 1.070 394 M CB -0.441 32.146 32.600 -0.023 0.000 1.525 394 M HN 0.282 nan 8.290 nan 0.000 0.517 395 Q N 0.000 119.785 119.800 -0.024 0.000 2.315 395 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 395 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 395 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 395 Q HN 0.000 nan 8.270 nan 0.000 0.481