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 1vim_1_B DATA FIRST_RESID -2 DATA SEQUENCE HMSLLRFLEV VSEHIKNLRN HIDLETVGEM IKLIDSARSI FVIGAGRSGY DATA SEQUENCE IAKAFAMRLM HLGYTVYVVG ETVTPRITDQ DVLVGISGSG ETTSVVNISK DATA SEQUENCE KAKDIGSKLV AVTGKRDSSL AKMADVVMVV KGKMKQERDE ILSQLAPLGT DATA SEQUENCE MFELTAMIFL DALVAEIMMQ KHLTEKDLEA RHAVLEEG 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.341 175.328 0.021 0.000 0.993 -2 H CA 0.000 56.056 56.048 0.013 0.000 1.023 -2 H CB 0.000 29.768 29.762 0.010 0.000 1.292 -1 M N -0.239 119.411 119.600 0.084 0.000 2.108 -1 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 -1 M C 1.895 178.247 176.300 0.086 0.000 1.066 -1 M CA 1.409 56.750 55.300 0.068 0.000 1.107 -1 M CB -0.212 32.411 32.600 0.039 0.000 1.356 -1 M HN 0.157 nan 8.290 nan 0.000 0.406 0 S N 1.018 116.771 115.700 0.089 0.000 2.382 0 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 0 S C 1.852 176.522 174.600 0.117 0.000 1.027 0 S CA 0.887 59.143 58.200 0.094 0.000 0.991 0 S CB -0.364 62.880 63.200 0.072 0.000 0.823 0 S HN 0.402 nan 8.310 nan 0.000 0.469 1 L N 1.333 122.617 121.223 0.102 0.000 1.989 1 L HA -0.135 4.204 4.340 -0.000 0.000 0.211 1 L C 2.007 178.964 176.870 0.144 0.000 1.071 1 L CA 1.509 56.403 54.840 0.090 0.000 0.749 1 L CB -0.261 41.828 42.059 0.050 0.000 0.890 1 L HN 0.306 nan 8.230 nan 0.000 0.431 2 L N -1.012 120.285 121.223 0.123 0.000 2.109 2 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 2 L C 2.717 179.648 176.870 0.102 0.000 1.086 2 L CA 0.717 55.620 54.840 0.106 0.000 0.760 2 L CB -0.499 41.609 42.059 0.082 0.000 0.910 2 L HN 0.240 nan 8.230 nan 0.000 0.437 3 R N 0.425 120.989 120.500 0.106 0.000 2.096 3 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 3 R C 2.151 178.511 176.300 0.099 0.000 1.127 3 R CA 1.511 57.663 56.100 0.087 0.000 0.968 3 R CB -0.793 29.556 30.300 0.082 0.000 0.861 3 R HN 0.253 nan 8.270 nan 0.000 0.440 4 F N 0.397 120.353 119.950 0.010 0.000 2.102 4 F HA -0.135 4.391 4.527 -0.000 0.000 0.298 4 F C 1.620 177.417 175.800 -0.005 0.000 1.105 4 F CA 1.651 59.648 58.000 -0.004 0.000 1.239 4 F CB -0.217 38.779 39.000 -0.008 0.000 0.991 4 F HN 0.007 nan 8.300 nan 0.000 0.474 5 L N 0.044 121.357 121.223 0.150 0.000 2.083 5 L HA -0.218 4.121 4.340 -0.000 0.000 0.209 5 L C 2.300 179.138 176.870 -0.053 0.000 1.083 5 L CA 1.713 56.577 54.840 0.041 0.000 0.752 5 L CB -0.865 41.256 42.059 0.104 0.000 0.899 5 L HN 0.208 nan 8.230 nan 0.000 0.433 6 E N -0.276 119.910 120.200 -0.024 0.000 2.077 6 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 6 E C 2.284 178.850 176.600 -0.056 0.000 0.989 6 E CA 1.279 57.665 56.400 -0.024 0.000 0.800 6 E CB -0.149 29.553 29.700 0.004 0.000 0.746 6 E HN 0.240 nan 8.360 nan 0.000 0.452 7 V N 0.889 120.735 119.914 -0.114 0.000 2.343 7 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 7 V C 2.297 178.291 176.094 -0.166 0.000 1.051 7 V CA 1.330 63.556 62.300 -0.123 0.000 1.036 7 V CB -0.341 31.362 31.823 -0.199 0.000 0.654 7 V HN 0.146 nan 8.190 nan 0.000 0.451 8 V N -0.370 119.326 119.914 -0.362 0.000 2.343 8 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 8 V C 2.580 178.623 176.094 -0.085 0.000 1.051 8 V CA 2.256 64.375 62.300 -0.301 0.000 1.036 8 V CB -0.685 30.922 31.823 -0.360 0.000 0.654 8 V HN 0.544 nan 8.190 nan 0.000 0.451 9 S N -0.409 115.252 115.700 -0.065 0.000 2.365 9 S HA -0.276 4.194 4.470 -0.000 0.000 0.225 9 S C 1.949 176.551 174.600 0.003 0.000 1.039 9 S CA 1.972 60.159 58.200 -0.020 0.000 1.033 9 S CB -0.300 62.890 63.200 -0.017 0.000 0.887 9 S HN 0.711 nan 8.310 nan 0.000 0.447 10 E N -0.241 119.973 120.200 0.023 0.000 2.077 10 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 10 E C 2.018 178.629 176.600 0.019 0.000 0.989 10 E CA 1.231 57.647 56.400 0.025 0.000 0.800 10 E CB -0.158 29.568 29.700 0.044 0.000 0.746 10 E HN 0.548 nan 8.360 nan 0.000 0.452 11 H N -0.110 118.922 119.070 -0.063 0.000 2.387 11 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 11 H C 1.836 177.136 175.328 -0.047 0.000 1.090 11 H CA 1.090 57.108 56.048 -0.050 0.000 1.332 11 H CB 0.118 29.838 29.762 -0.070 0.000 1.386 11 H HN 0.103 nan 8.280 nan 0.000 0.516 12 I N 0.746 121.353 120.570 0.062 0.000 2.315 12 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 12 I C 1.992 178.093 176.117 -0.026 0.000 1.117 12 I CA 1.171 62.479 61.300 0.013 0.000 1.404 12 I CB -0.817 37.186 38.000 0.005 0.000 1.071 12 I HN 0.232 nan 8.210 nan 0.000 0.419 13 K N 0.653 121.031 120.400 -0.036 0.000 2.032 13 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 13 K C 1.883 178.399 176.600 -0.140 0.000 1.048 13 K CA 1.362 57.606 56.287 -0.071 0.000 0.927 13 K CB -0.162 32.306 32.500 -0.054 0.000 0.712 13 K HN 0.342 nan 8.250 nan 0.000 0.441 14 N N 1.210 119.829 118.700 -0.134 0.000 2.120 14 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 14 N C 1.857 177.209 175.510 -0.264 0.000 1.024 14 N CA 0.841 53.766 53.050 -0.209 0.000 0.852 14 N CB -0.275 38.170 38.487 -0.070 0.000 1.003 14 N HN 0.068 nan 8.380 nan 0.000 0.424 15 L N 1.963 123.123 121.223 -0.105 0.000 2.012 15 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 15 L C 2.240 179.054 176.870 -0.094 0.000 1.073 15 L CA 1.592 56.398 54.840 -0.057 0.000 0.748 15 L CB -0.357 41.702 42.059 0.001 0.000 0.891 15 L HN 0.005 nan 8.230 nan 0.000 0.431 16 R N -0.411 120.024 120.500 -0.108 0.000 2.105 16 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 16 R C 1.969 178.178 176.300 -0.152 0.000 1.135 16 R CA 1.993 58.037 56.100 -0.093 0.000 0.967 16 R CB -0.554 29.699 30.300 -0.078 0.000 0.861 16 R HN 0.611 nan 8.270 nan 0.000 0.442 17 N N -1.220 117.280 118.700 -0.332 0.000 2.416 17 N HA -0.065 4.675 4.740 -0.000 0.000 0.177 17 N C 0.718 176.051 175.510 -0.295 0.000 1.036 17 N CA 0.718 53.523 53.050 -0.409 0.000 0.901 17 N CB 0.214 38.332 38.487 -0.615 0.000 0.976 17 N HN 0.435 nan 8.380 nan 0.000 0.444 18 H N -0.641 118.420 119.070 -0.016 0.000 2.986 18 H HA 0.266 4.822 4.556 -0.000 0.000 0.267 18 H C 0.101 175.414 175.328 -0.025 0.000 1.072 18 H CA -0.602 55.432 56.048 -0.023 0.000 1.202 18 H CB 1.095 30.836 29.762 -0.035 0.000 1.535 18 H HN 0.065 nan 8.280 nan 0.000 0.522 19 I N 3.040 123.643 120.570 0.056 0.000 2.821 19 I HA -0.136 4.034 4.170 -0.000 0.000 0.294 19 I C 0.073 176.211 176.117 0.036 0.000 1.210 19 I CA 0.232 61.548 61.300 0.028 0.000 1.430 19 I CB 0.349 38.385 38.000 0.059 0.000 1.356 19 I HN 0.208 nan 8.210 nan 0.000 0.563 20 D N 7.822 128.229 120.400 0.011 0.000 2.374 20 D HA 0.073 4.713 4.640 -0.000 0.000 0.240 20 D C 1.009 177.332 176.300 0.038 0.000 1.229 20 D CA 0.045 54.056 54.000 0.018 0.000 0.895 20 D CB 0.764 41.562 40.800 -0.003 0.000 1.046 20 D HN 0.554 nan 8.370 nan 0.000 0.498 21 L N 2.655 123.905 121.223 0.045 0.000 2.141 21 L HA -0.133 4.206 4.340 -0.000 0.000 0.209 21 L C 2.379 179.279 176.870 0.050 0.000 1.094 21 L CA 0.740 55.613 54.840 0.054 0.000 0.763 21 L CB -0.302 41.783 42.059 0.043 0.000 0.908 21 L HN 0.355 nan 8.230 nan 0.000 0.437 22 E N -0.111 120.112 120.200 0.038 0.000 2.077 22 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 22 E C 2.071 178.695 176.600 0.040 0.000 0.989 22 E CA 1.859 58.279 56.400 0.034 0.000 0.800 22 E CB -0.494 29.221 29.700 0.025 0.000 0.746 22 E HN 0.572 nan 8.360 nan 0.000 0.452 23 T N 0.199 114.776 114.554 0.038 0.000 2.821 23 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 23 T C 1.958 176.701 174.700 0.073 0.000 1.046 23 T CA 1.211 63.335 62.100 0.040 0.000 1.139 23 T CB -0.336 68.541 68.868 0.016 0.000 0.871 23 T HN 0.226 nan 8.240 nan 0.000 0.454 24 V N 1.585 121.558 119.914 0.099 0.000 2.287 24 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 24 V C 2.863 179.018 176.094 0.101 0.000 1.053 24 V CA 2.106 64.495 62.300 0.149 0.000 1.027 24 V CB -1.323 30.600 31.823 0.167 0.000 0.646 24 V HN 0.594 nan 8.190 nan 0.000 0.447 25 G N -0.640 108.204 108.800 0.074 0.000 2.418 25 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 25 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 25 G C 1.466 176.402 174.900 0.060 0.000 1.158 25 G CA 0.635 45.771 45.100 0.060 0.000 0.771 25 G HN 0.483 nan 8.290 nan 0.000 0.545 26 E N -0.059 120.175 120.200 0.057 0.000 2.110 26 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 26 E C 2.320 178.957 176.600 0.063 0.000 0.988 26 E CA 0.736 57.168 56.400 0.053 0.000 0.804 26 E CB -0.389 29.338 29.700 0.044 0.000 0.745 26 E HN 0.555 nan 8.360 nan 0.000 0.458 27 M N 0.268 119.914 119.600 0.078 0.000 2.099 27 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 27 M C 2.151 178.500 176.300 0.082 0.000 1.067 27 M CA 1.364 56.718 55.300 0.090 0.000 1.124 27 M CB -0.051 32.626 32.600 0.128 0.000 1.353 27 M HN 0.000 nan 8.290 nan 0.000 0.410 28 I N -0.233 120.386 120.570 0.081 0.000 2.226 28 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 28 I C 2.459 178.621 176.117 0.076 0.000 1.100 28 I CA 1.254 62.599 61.300 0.076 0.000 1.374 28 I CB -0.521 37.524 38.000 0.075 0.000 1.057 28 I HN 0.176 nan 8.210 nan 0.000 0.413 29 K N 0.570 121.011 120.400 0.069 0.000 2.063 29 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 29 K C 2.003 178.642 176.600 0.066 0.000 1.048 29 K CA 1.090 57.416 56.287 0.066 0.000 0.928 29 K CB -0.823 31.710 32.500 0.055 0.000 0.713 29 K HN 0.383 nan 8.250 nan 0.000 0.442 30 L N -0.146 121.112 121.223 0.060 0.000 2.046 30 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 30 L C 2.408 179.309 176.870 0.052 0.000 1.077 30 L CA 1.547 56.421 54.840 0.057 0.000 0.747 30 L CB -0.421 41.671 42.059 0.056 0.000 0.896 30 L HN 0.251 nan 8.230 nan 0.000 0.432 31 I N -0.150 120.438 120.570 0.030 0.000 2.208 31 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 31 I C 2.004 178.149 176.117 0.045 0.000 1.097 31 I CA 1.370 62.642 61.300 -0.047 0.000 1.363 31 I CB -0.317 37.584 38.000 -0.166 0.000 1.051 31 I HN 0.293 nan 8.210 nan 0.000 0.413 32 D N 0.020 120.500 120.400 0.134 0.000 2.183 32 D HA -0.106 4.533 4.640 -0.000 0.000 0.203 32 D C 2.340 178.727 176.300 0.147 0.000 0.969 32 D CA 1.587 55.719 54.000 0.220 0.000 0.842 32 D CB -0.037 40.864 40.800 0.168 0.000 0.957 32 D HN 0.355 nan 8.370 nan 0.000 0.484 33 S N -0.036 115.725 115.700 0.102 0.000 2.496 33 S HA 0.199 4.669 4.470 -0.000 0.000 0.224 33 S C 1.173 175.823 174.600 0.084 0.000 0.996 33 S CA 0.013 58.262 58.200 0.082 0.000 0.927 33 S CB 0.001 63.239 63.200 0.065 0.000 0.774 33 S HN 0.179 nan 8.310 nan 0.000 0.524 34 A N 2.047 124.923 122.820 0.093 0.000 2.498 34 A HA 0.409 4.729 4.320 -0.000 0.000 0.239 34 A C 1.337 178.987 177.584 0.110 0.000 1.068 34 A CA -0.182 51.915 52.037 0.100 0.000 0.766 34 A CB 0.060 19.121 19.000 0.100 0.000 1.003 34 A HN 0.539 nan 8.150 nan 0.000 0.497 35 R N 1.001 121.569 120.500 0.113 0.000 2.064 35 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 35 R C 0.133 176.512 176.300 0.131 0.000 1.144 35 R CA 1.781 57.949 56.100 0.114 0.000 0.932 35 R CB -0.085 30.283 30.300 0.113 0.000 0.833 35 R HN 0.696 nan 8.270 nan 0.000 0.429 36 S N -0.688 115.121 115.700 0.182 0.000 2.566 36 S HA 0.492 4.961 4.470 -0.000 0.000 0.298 36 S C -0.734 173.974 174.600 0.181 0.000 1.083 36 S CA -0.740 57.556 58.200 0.159 0.000 0.978 36 S CB 2.175 65.529 63.200 0.257 0.000 1.073 36 S HN 0.184 nan 8.310 nan 0.000 0.491 37 I N 2.172 122.747 120.570 0.008 0.000 2.441 37 I HA 0.486 4.656 4.170 -0.000 0.000 0.295 37 I C -1.290 174.796 176.117 -0.051 0.000 0.994 37 I CA -0.404 60.918 61.300 0.037 0.000 1.144 37 I CB 1.040 38.965 38.000 -0.125 0.000 1.314 37 I HN 0.436 nan 8.210 nan 0.000 0.445 38 F N 5.353 125.344 119.950 0.067 0.000 2.508 38 F HA 0.662 5.189 4.527 -0.000 0.000 0.325 38 F C 0.006 175.848 175.800 0.070 0.000 1.090 38 F CA -0.887 57.170 58.000 0.096 0.000 0.945 38 F CB 2.026 41.085 39.000 0.098 0.000 1.156 38 F HN 0.135 nan 8.300 nan 0.000 0.463 39 V N 2.249 122.296 119.914 0.222 0.000 2.823 39 V HA 0.804 4.924 4.120 -0.000 0.000 0.312 39 V C -1.195 175.000 176.094 0.168 0.000 1.072 39 V CA -0.794 61.615 62.300 0.183 0.000 0.937 39 V CB 2.031 33.947 31.823 0.154 0.000 1.013 39 V HN 0.827 nan 8.190 nan 0.000 0.430 40 I N 2.155 122.812 120.570 0.144 0.000 2.775 40 I HA 0.882 5.052 4.170 -0.000 0.000 0.295 40 I C -0.250 175.919 176.117 0.088 0.000 1.287 40 I CA -0.095 61.270 61.300 0.108 0.000 1.029 40 I CB 2.063 40.119 38.000 0.093 0.000 1.282 40 I HN 1.181 nan 8.210 nan 0.000 0.426 41 G N 4.556 113.392 108.800 0.060 0.000 2.704 41 G HA2 0.750 4.709 3.960 -0.000 0.000 0.293 41 G HA3 0.750 4.709 3.960 -0.000 0.000 0.293 41 G C -1.882 173.011 174.900 -0.012 0.000 1.421 41 G CA -0.384 44.737 45.100 0.035 0.000 0.870 41 G HN 0.822 nan 8.290 nan 0.000 0.492 42 A N -0.167 122.634 122.820 -0.031 0.000 2.303 42 A HA 0.920 5.239 4.320 -0.000 0.000 0.317 42 A C 1.214 178.718 177.584 -0.134 0.000 1.149 42 A CA 0.933 52.931 52.037 -0.066 0.000 0.822 42 A CB 0.602 19.578 19.000 -0.041 0.000 1.131 42 A HN 2.743 nan 8.150 nan 0.000 0.493 43 G N 1.572 110.253 108.800 -0.198 0.000 2.596 43 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.295 43 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.295 43 G C 1.025 175.561 174.900 -0.606 0.000 1.240 43 G CA 0.925 45.846 45.100 -0.298 0.000 0.985 43 G HN 0.928 nan 8.290 nan 0.000 0.555 44 R N 0.079 120.357 120.500 -0.370 0.000 2.127 44 R HA 0.016 4.356 4.340 -0.000 0.000 0.238 44 R C 3.121 179.319 176.300 -0.170 0.000 1.134 44 R CA 1.740 57.674 56.100 -0.277 0.000 0.975 44 R CB -0.457 29.861 30.300 0.030 0.000 0.865 44 R HN 0.379 nan 8.270 nan 0.000 0.447 45 S N -0.399 115.248 115.700 -0.088 0.000 2.423 45 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 45 S C 1.873 176.456 174.600 -0.028 0.000 1.014 45 S CA 1.097 59.306 58.200 0.015 0.000 0.965 45 S CB -0.069 63.193 63.200 0.103 0.000 0.785 45 S HN 0.626 nan 8.310 nan 0.000 0.495 46 G N 0.253 108.957 108.800 -0.161 0.000 2.422 46 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 46 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 46 G C 1.019 175.925 174.900 0.010 0.000 1.140 46 G CA 0.536 45.574 45.100 -0.103 0.000 0.775 46 G HN 0.494 nan 8.290 nan 0.000 0.545 47 Y N 0.627 120.963 120.300 0.060 0.000 2.242 47 Y HA 0.113 4.663 4.550 -0.000 0.000 0.291 47 Y C 2.653 178.587 175.900 0.057 0.000 1.137 47 Y CA -0.345 57.786 58.100 0.051 0.000 1.181 47 Y CB -0.650 37.834 38.460 0.041 0.000 0.989 47 Y HN 0.159 nan 8.280 nan 0.000 0.527 48 I N -0.275 120.401 120.570 0.176 0.000 2.179 48 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 48 I C 2.591 178.795 176.117 0.145 0.000 1.088 48 I CA 1.206 62.580 61.300 0.123 0.000 1.357 48 I CB -0.656 37.381 38.000 0.062 0.000 1.051 48 I HN 0.148 nan 8.210 nan 0.000 0.409 49 A N 0.917 123.822 122.820 0.142 0.000 1.908 49 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 49 A C 2.329 180.017 177.584 0.173 0.000 1.181 49 A CA 1.787 53.931 52.037 0.179 0.000 0.627 49 A CB -0.483 18.601 19.000 0.140 0.000 0.818 49 A HN 0.329 nan 8.150 nan 0.000 0.445 50 K N -0.479 120.008 120.400 0.145 0.000 2.057 50 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 50 K C 2.338 178.988 176.600 0.083 0.000 1.050 50 K CA 1.039 57.390 56.287 0.107 0.000 0.935 50 K CB -0.328 32.248 32.500 0.126 0.000 0.715 50 K HN 0.443 nan 8.250 nan 0.000 0.439 51 A N 1.124 124.014 122.820 0.116 0.000 1.908 51 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 51 A C 1.990 179.644 177.584 0.116 0.000 1.181 51 A CA 1.318 53.413 52.037 0.097 0.000 0.627 51 A CB -0.656 18.410 19.000 0.109 0.000 0.818 51 A HN 0.347 nan 8.150 nan 0.000 0.445 52 F N 0.959 120.897 119.950 -0.020 0.000 2.146 52 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 52 F C 2.523 178.277 175.800 -0.077 0.000 1.096 52 F CA 0.784 58.756 58.000 -0.046 0.000 1.275 52 F CB -0.755 38.228 39.000 -0.029 0.000 1.008 52 F HN 0.247 nan 8.300 nan 0.000 0.480 53 A N 0.677 123.404 122.820 -0.154 0.000 1.908 53 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 53 A C 2.447 179.854 177.584 -0.296 0.000 1.181 53 A CA 1.936 53.803 52.037 -0.284 0.000 0.627 53 A CB -1.002 17.914 19.000 -0.141 0.000 0.818 53 A HN 0.565 nan 8.150 nan 0.000 0.445 54 M N -1.471 117.992 119.600 -0.227 0.000 2.086 54 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 54 M C 2.289 178.218 176.300 -0.618 0.000 1.067 54 M CA 2.202 57.293 55.300 -0.349 0.000 1.116 54 M CB -0.108 32.357 32.600 -0.225 0.000 1.348 54 M HN 0.334 nan 8.290 nan 0.000 0.407 55 R N 0.515 120.786 120.500 -0.381 0.000 2.096 55 R HA -0.037 4.302 4.340 -0.000 0.000 0.235 55 R C 1.914 178.089 176.300 -0.209 0.000 1.127 55 R CA 1.577 57.527 56.100 -0.250 0.000 0.968 55 R CB -0.895 29.392 30.300 -0.022 0.000 0.861 55 R HN 0.490 nan 8.270 nan 0.000 0.440 56 L N -0.280 120.746 121.223 -0.329 0.000 2.046 56 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 56 L C 2.553 179.397 176.870 -0.044 0.000 1.077 56 L CA 1.383 56.094 54.840 -0.215 0.000 0.747 56 L CB -0.517 41.223 42.059 -0.532 0.000 0.896 56 L HN 0.326 nan 8.230 nan 0.000 0.432 57 M N -0.115 119.370 119.600 -0.192 0.000 2.108 57 M HA -0.249 4.230 4.480 -0.000 0.000 0.261 57 M C 2.212 178.505 176.300 -0.013 0.000 1.066 57 M CA 2.063 57.282 55.300 -0.135 0.000 1.107 57 M CB -0.785 31.696 32.600 -0.198 0.000 1.356 57 M HN 0.358 nan 8.290 nan 0.000 0.406 58 H N -0.310 118.741 119.070 -0.032 0.000 2.421 58 H HA -0.081 4.474 4.556 -0.000 0.000 0.298 58 H C 1.905 177.206 175.328 -0.045 0.000 1.087 58 H CA 1.072 57.102 56.048 -0.030 0.000 1.330 58 H CB -0.071 29.680 29.762 -0.019 0.000 1.388 58 H HN 0.368 nan 8.280 nan 0.000 0.526 59 L N -0.227 121.051 121.223 0.092 0.000 2.610 59 L HA 0.073 4.412 4.340 -0.000 0.000 0.232 59 L C 1.483 178.261 176.870 -0.154 0.000 1.149 59 L CA 0.530 55.375 54.840 0.009 0.000 0.872 59 L CB 0.298 42.423 42.059 0.111 0.000 0.992 59 L HN 0.568 nan 8.230 nan 0.000 0.447 60 G N -1.735 106.991 108.800 -0.123 0.000 2.159 60 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.227 60 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.227 60 G C -0.011 174.733 174.900 -0.260 0.000 0.986 60 G CA -0.556 44.425 45.100 -0.198 0.000 0.651 60 G HN 0.209 nan 8.290 nan 0.000 0.523 61 Y N 0.974 121.206 120.300 -0.114 0.000 2.300 61 Y HA 0.540 5.090 4.550 -0.000 0.000 0.328 61 Y C 1.316 177.103 175.900 -0.189 0.000 1.270 61 Y CA 0.393 58.409 58.100 -0.140 0.000 1.352 61 Y CB 0.960 39.318 38.460 -0.170 0.000 1.286 61 Y HN 0.008 nan 8.280 nan 0.000 0.536 62 T N 2.823 117.375 114.554 -0.004 0.000 2.727 62 T HA 0.454 4.804 4.350 -0.000 0.000 0.298 62 T C -1.020 173.473 174.700 -0.345 0.000 0.942 62 T CA -0.392 61.599 62.100 -0.181 0.000 0.997 62 T CB 0.131 68.951 68.868 -0.078 0.000 0.917 62 T HN 0.443 nan 8.240 nan 0.000 0.487 63 V N 5.098 124.615 119.914 -0.661 0.000 2.971 63 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 63 V C -2.078 173.399 176.094 -1.028 0.000 1.130 63 V CA -0.708 61.195 62.300 -0.661 0.000 0.964 63 V CB 2.024 33.609 31.823 -0.397 0.000 1.029 63 V HN 0.832 nan 8.190 nan 0.000 0.427 64 Y N 2.873 122.937 120.300 -0.394 0.000 2.615 64 Y HA 0.718 5.268 4.550 -0.000 0.000 0.341 64 Y C -0.235 175.560 175.900 -0.175 0.000 1.089 64 Y CA -0.979 56.923 58.100 -0.330 0.000 1.049 64 Y CB 2.306 40.441 38.460 -0.540 0.000 1.296 64 Y HN 0.434 nan 8.280 nan 0.000 0.470 65 V N 2.565 122.550 119.914 0.118 0.000 2.398 65 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 65 V C -0.293 175.908 176.094 0.178 0.000 1.026 65 V CA -1.087 61.288 62.300 0.126 0.000 0.868 65 V CB 1.354 33.232 31.823 0.092 0.000 0.982 65 V HN 0.568 nan 8.190 nan 0.000 0.443 66 V N 4.944 124.985 119.914 0.211 0.000 2.617 66 V HA 0.345 4.464 4.120 -0.000 0.000 0.304 66 V C 1.532 177.701 176.094 0.124 0.000 1.040 66 V CA 1.743 64.162 62.300 0.199 0.000 1.149 66 V CB 0.182 32.103 31.823 0.164 0.000 0.914 66 V HN 1.313 nan 8.190 nan 0.000 0.487 67 G N 3.181 112.043 108.800 0.104 0.000 2.217 67 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.246 67 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.246 67 G C 0.163 175.103 174.900 0.065 0.000 0.990 67 G CA 0.080 45.222 45.100 0.070 0.000 0.627 67 G HN 0.613 nan 8.290 nan 0.000 0.522 68 E N 0.256 120.504 120.200 0.079 0.000 2.342 68 E HA 0.454 4.804 4.350 -0.000 0.000 0.257 68 E C 1.583 178.215 176.600 0.054 0.000 1.150 68 E CA 0.226 56.667 56.400 0.069 0.000 0.926 68 E CB 0.351 30.100 29.700 0.081 0.000 1.074 68 E HN 0.094 nan 8.360 nan 0.000 0.449 69 T N 0.463 115.045 114.554 0.047 0.000 2.684 69 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 69 T C 1.555 176.268 174.700 0.023 0.000 1.036 69 T CA 1.915 64.035 62.100 0.033 0.000 1.148 69 T CB -0.105 68.783 68.868 0.032 0.000 0.863 69 T HN 0.420 nan 8.240 nan 0.000 0.436 70 V N -0.202 119.733 119.914 0.035 0.000 3.596 70 V HA 0.281 4.401 4.120 -0.000 0.000 0.289 70 V C 0.546 176.593 176.094 -0.079 0.000 1.336 70 V CA -0.333 61.977 62.300 0.015 0.000 1.137 70 V CB -1.017 30.845 31.823 0.065 0.000 0.966 70 V HN 0.148 nan 8.190 nan 0.000 0.428 71 T N 5.637 120.141 114.554 -0.082 0.000 2.817 71 T HA 0.320 4.670 4.350 -0.000 0.000 0.295 71 T C -1.647 172.909 174.700 -0.241 0.000 0.958 71 T CA 0.004 61.949 62.100 -0.257 0.000 1.157 71 T CB 0.920 69.792 68.868 0.006 0.000 0.898 71 T HN 0.598 nan 8.240 nan 0.000 0.536 72 P HA 0.325 nan 4.420 nan 0.000 0.284 72 P C -0.280 177.036 177.300 0.027 0.000 1.292 72 P CA -1.017 61.983 63.100 -0.167 0.000 0.800 72 P CB 0.891 32.454 31.700 -0.227 0.000 1.188 73 R N 0.497 121.003 120.500 0.010 0.000 2.484 73 R HA 0.167 4.507 4.340 -0.000 0.000 0.293 73 R C 0.443 176.733 176.300 -0.017 0.000 1.023 73 R CA -0.193 55.901 56.100 -0.011 0.000 1.037 73 R CB -0.524 29.765 30.300 -0.018 0.000 0.951 73 R HN 0.470 nan 8.270 nan 0.000 0.418 74 I N 3.942 124.367 120.570 -0.241 0.000 2.696 74 I HA 0.054 4.223 4.170 -0.000 0.000 0.284 74 I C 0.195 176.189 176.117 -0.205 0.000 1.129 74 I CA 0.603 61.599 61.300 -0.507 0.000 1.410 74 I CB 0.869 38.303 38.000 -0.944 0.000 1.399 74 I HN 0.890 nan 8.210 nan 0.000 0.579 75 T N 1.289 115.771 114.554 -0.120 0.000 2.864 75 T HA 0.274 4.624 4.350 -0.000 0.000 0.289 75 T C 0.277 174.960 174.700 -0.028 0.000 1.082 75 T CA -0.369 61.706 62.100 -0.042 0.000 1.009 75 T CB 1.382 70.259 68.868 0.016 0.000 1.234 75 T HN 0.640 nan 8.240 nan 0.000 0.526 76 D N -0.255 120.138 120.400 -0.011 0.000 2.378 76 D HA -0.061 4.579 4.640 -0.000 0.000 0.227 76 D C 1.216 177.530 176.300 0.024 0.000 1.012 76 D CA 0.482 54.483 54.000 0.001 0.000 0.905 76 D CB -0.092 40.708 40.800 -0.000 0.000 0.895 76 D HN 0.446 nan 8.370 nan 0.000 0.532 77 Q N 0.127 119.952 119.800 0.042 0.000 2.319 77 Q HA 0.134 4.474 4.340 -0.000 0.000 0.202 77 Q C -0.222 175.832 176.000 0.091 0.000 0.896 77 Q CA 0.301 56.142 55.803 0.063 0.000 0.942 77 Q CB 0.587 29.366 28.738 0.069 0.000 1.083 77 Q HN 0.437 nan 8.270 nan 0.000 0.510 78 D N -0.260 120.199 120.400 0.098 0.000 2.442 78 D HA 0.463 5.103 4.640 -0.000 0.000 0.254 78 D C -0.385 175.991 176.300 0.127 0.000 1.069 78 D CA -0.701 53.398 54.000 0.165 0.000 1.017 78 D CB 2.134 43.090 40.800 0.260 0.000 1.172 78 D HN -0.304 nan 8.370 nan 0.000 0.561 79 V N 1.162 121.184 119.914 0.179 0.000 2.656 79 V HA 0.322 4.442 4.120 -0.000 0.000 0.307 79 V C -0.664 175.543 176.094 0.189 0.000 1.051 79 V CA -0.860 61.521 62.300 0.135 0.000 0.893 79 V CB 2.016 33.899 31.823 0.100 0.000 0.999 79 V HN 0.299 nan 8.190 nan 0.000 0.426 80 L N 5.798 127.097 121.223 0.126 0.000 2.307 80 L HA 0.705 5.045 4.340 -0.000 0.000 0.284 80 L C -0.522 176.426 176.870 0.129 0.000 1.023 80 L CA 0.029 54.956 54.840 0.144 0.000 0.810 80 L CB 1.772 43.870 42.059 0.066 0.000 1.231 80 L HN 0.446 nan 8.230 nan 0.000 0.423 81 V N 4.937 124.946 119.914 0.159 0.000 2.347 81 V HA 0.687 4.807 4.120 -0.000 0.000 0.280 81 V C 0.586 176.765 176.094 0.142 0.000 1.021 81 V CA -0.326 62.068 62.300 0.158 0.000 0.847 81 V CB 1.011 32.973 31.823 0.231 0.000 0.990 81 V HN 0.927 nan 8.190 nan 0.000 0.444 82 G N 5.159 114.023 108.800 0.107 0.000 2.368 82 G HA2 0.727 4.686 3.960 -0.000 0.000 0.320 82 G HA3 0.727 4.686 3.960 -0.000 0.000 0.320 82 G C -0.808 174.148 174.900 0.094 0.000 1.158 82 G CA -0.508 44.645 45.100 0.089 0.000 0.912 82 G HN 0.630 nan 8.290 nan 0.000 0.456 83 I N 1.878 122.512 120.570 0.107 0.000 2.355 83 I HA 0.477 4.647 4.170 -0.000 0.000 0.288 83 I C 0.011 176.207 176.117 0.131 0.000 0.999 83 I CA -0.467 60.926 61.300 0.155 0.000 1.163 83 I CB 1.973 40.073 38.000 0.166 0.000 1.316 83 I HN 0.442 nan 8.210 nan 0.000 0.454 84 S N 3.597 119.346 115.700 0.081 0.000 2.652 84 S HA 0.401 4.871 4.470 -0.000 0.000 0.273 84 S C 0.717 175.031 174.600 -0.477 0.000 1.172 84 S CA -0.253 57.885 58.200 -0.103 0.000 1.009 84 S CB 1.314 64.463 63.200 -0.085 0.000 1.094 84 S HN 0.841 nan 8.310 nan 0.000 0.471 85 G N 2.968 111.195 108.800 -0.955 0.000 2.459 85 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 85 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 85 G C 1.623 176.092 174.900 -0.719 0.000 1.183 85 G CA 1.421 45.504 45.100 -1.695 0.000 0.776 85 G HN 1.240 nan 8.290 nan 0.000 0.552 86 S N -0.407 115.052 115.700 -0.401 0.000 2.461 86 S HA 0.300 4.769 4.470 -0.000 0.000 0.228 86 S C 2.066 176.559 174.600 -0.178 0.000 1.005 86 S CA 1.126 59.188 58.200 -0.231 0.000 0.942 86 S CB -0.254 62.855 63.200 -0.151 0.000 0.776 86 S HN 1.666 nan 8.310 nan 0.000 0.514 87 G N 1.118 109.809 108.800 -0.181 0.000 2.155 87 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.257 87 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.257 87 G C 0.487 175.340 174.900 -0.078 0.000 0.983 87 G CA 0.574 45.607 45.100 -0.112 0.000 0.676 87 G HN 0.559 nan 8.290 nan 0.000 0.528 88 E N -0.100 120.051 120.200 -0.081 0.000 2.601 88 E HA 0.096 4.446 4.350 -0.000 0.000 0.219 88 E C 0.683 177.254 176.600 -0.050 0.000 0.964 88 E CA 0.239 56.604 56.400 -0.057 0.000 1.050 88 E CB 0.316 29.984 29.700 -0.054 0.000 1.068 88 E HN 0.389 nan 8.360 nan 0.000 0.496 89 T N 2.569 117.089 114.554 -0.057 0.000 2.822 89 T HA -0.040 4.310 4.350 -0.000 0.000 0.288 89 T C 1.648 176.330 174.700 -0.030 0.000 0.991 89 T CA 0.948 63.022 62.100 -0.044 0.000 1.176 89 T CB 0.807 69.648 68.868 -0.045 0.000 0.951 89 T HN 0.253 nan 8.240 nan 0.000 0.526 90 T N 1.189 115.728 114.554 -0.025 0.000 2.708 90 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 90 T C 2.382 177.073 174.700 -0.014 0.000 1.037 90 T CA 1.286 63.374 62.100 -0.019 0.000 1.146 90 T CB -0.600 68.258 68.868 -0.016 0.000 0.865 90 T HN 0.632 nan 8.240 nan 0.000 0.435 91 S N 1.380 117.072 115.700 -0.012 0.000 2.382 91 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 91 S C 2.112 176.710 174.600 -0.004 0.000 1.027 91 S CA 1.040 59.236 58.200 -0.007 0.000 0.991 91 S CB -1.093 62.104 63.200 -0.005 0.000 0.823 91 S HN 0.380 nan 8.310 nan 0.000 0.469 92 V N 1.442 121.352 119.914 -0.005 0.000 2.453 92 V HA -0.056 4.064 4.120 -0.000 0.000 0.247 92 V C 2.646 178.738 176.094 -0.003 0.000 1.048 92 V CA 1.284 63.584 62.300 0.001 0.000 1.049 92 V CB -0.625 31.199 31.823 0.002 0.000 0.672 92 V HN 0.436 nan 8.190 nan 0.000 0.457 93 V N 0.781 120.688 119.914 -0.011 0.000 2.343 93 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 93 V C 2.359 178.446 176.094 -0.012 0.000 1.051 93 V CA 2.055 64.347 62.300 -0.013 0.000 1.036 93 V CB -0.801 31.011 31.823 -0.019 0.000 0.654 93 V HN 0.560 nan 8.190 nan 0.000 0.451 94 N N 0.215 118.908 118.700 -0.012 0.000 2.084 94 N HA -0.085 4.654 4.740 -0.000 0.000 0.190 94 N C 1.758 177.261 175.510 -0.013 0.000 1.030 94 N CA 1.576 54.619 53.050 -0.012 0.000 0.849 94 N CB -0.358 38.123 38.487 -0.011 0.000 1.012 94 N HN 0.421 nan 8.380 nan 0.000 0.423 95 I N 0.595 121.159 120.570 -0.010 0.000 2.252 95 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 95 I C 1.989 178.095 176.117 -0.018 0.000 1.102 95 I CA 0.821 62.114 61.300 -0.012 0.000 1.385 95 I CB -0.094 37.906 38.000 0.000 0.000 1.064 95 I HN 0.025 nan 8.210 nan 0.000 0.414 96 S N 0.367 116.061 115.700 -0.010 0.000 2.383 96 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 96 S C 1.937 176.527 174.600 -0.017 0.000 1.026 96 S CA 1.239 59.433 58.200 -0.010 0.000 0.981 96 S CB -0.182 63.018 63.200 0.000 0.000 0.818 96 S HN 0.248 nan 8.310 nan 0.000 0.472 97 K N 2.372 122.762 120.400 -0.017 0.000 2.057 97 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 97 K C 1.928 178.513 176.600 -0.025 0.000 1.049 97 K CA 1.586 57.862 56.287 -0.018 0.000 0.931 97 K CB -0.414 32.076 32.500 -0.016 0.000 0.714 97 K HN 0.094 nan 8.250 nan 0.000 0.440 98 K N 0.262 120.644 120.400 -0.029 0.000 2.057 98 K HA 0.008 4.328 4.320 -0.000 0.000 0.207 98 K C 1.815 178.384 176.600 -0.053 0.000 1.049 98 K CA 1.621 57.885 56.287 -0.038 0.000 0.931 98 K CB -0.746 31.731 32.500 -0.040 0.000 0.714 98 K HN 0.208 nan 8.250 nan 0.000 0.440 99 A N 0.926 123.709 122.820 -0.062 0.000 1.933 99 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 99 A C 1.903 179.453 177.584 -0.057 0.000 1.175 99 A CA 1.597 53.584 52.037 -0.083 0.000 0.628 99 A CB -0.435 18.510 19.000 -0.091 0.000 0.814 99 A HN 0.178 nan 8.150 nan 0.000 0.444 100 K N 0.126 120.505 120.400 -0.036 0.000 2.097 100 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 100 K C 1.410 177.995 176.600 -0.024 0.000 1.050 100 K CA 1.363 57.635 56.287 -0.024 0.000 0.938 100 K CB -0.538 31.953 32.500 -0.016 0.000 0.718 100 K HN 0.452 nan 8.250 nan 0.000 0.442 101 D N 0.922 121.306 120.400 -0.027 0.000 2.144 101 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 101 D C 1.952 178.235 176.300 -0.028 0.000 0.984 101 D CA 0.775 54.760 54.000 -0.025 0.000 0.834 101 D CB -0.176 40.609 40.800 -0.024 0.000 0.955 101 D HN 0.177 nan 8.370 nan 0.000 0.465 102 I N -0.355 120.191 120.570 -0.040 0.000 2.493 102 I HA -0.106 4.064 4.170 -0.000 0.000 0.254 102 I C 1.721 177.817 176.117 -0.034 0.000 1.160 102 I CA 1.224 62.498 61.300 -0.044 0.000 1.445 102 I CB -0.028 37.930 38.000 -0.070 0.000 1.086 102 I HN 0.177 nan 8.210 nan 0.000 0.433 103 G N -0.034 108.747 108.800 -0.030 0.000 2.192 103 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.193 103 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.193 103 G C 0.320 175.212 174.900 -0.015 0.000 0.999 103 G CA -0.003 45.087 45.100 -0.017 0.000 0.659 103 G HN 0.273 nan 8.290 nan 0.000 0.503 104 S N 1.390 117.072 115.700 -0.030 0.000 2.573 104 S HA 0.450 4.920 4.470 -0.000 0.000 0.277 104 S C 0.710 175.310 174.600 -0.000 0.000 1.346 104 S CA -0.124 58.064 58.200 -0.021 0.000 1.034 104 S CB 1.148 64.311 63.200 -0.062 0.000 0.879 104 S HN 0.381 nan 8.310 nan 0.000 0.528 105 K N 0.642 121.055 120.400 0.021 0.000 2.107 105 K HA 0.464 4.784 4.320 -0.000 0.000 0.251 105 K C -0.623 175.997 176.600 0.034 0.000 1.012 105 K CA -0.595 55.709 56.287 0.028 0.000 0.920 105 K CB 0.645 33.169 32.500 0.040 0.000 1.033 105 K HN 0.408 nan 8.250 nan 0.000 0.478 106 L N 0.815 122.059 121.223 0.034 0.000 2.438 106 L HA 0.310 4.650 4.340 -0.000 0.000 0.270 106 L C -1.441 175.456 176.870 0.046 0.000 0.972 106 L CA -0.664 54.200 54.840 0.040 0.000 0.831 106 L CB 2.041 44.114 42.059 0.024 0.000 1.273 106 L HN 0.257 nan 8.230 nan 0.000 0.405 107 V N 4.545 124.496 119.914 0.063 0.000 2.398 107 V HA 0.827 4.947 4.120 -0.000 0.000 0.286 107 V C 0.317 176.448 176.094 0.063 0.000 1.026 107 V CA -0.320 62.020 62.300 0.065 0.000 0.868 107 V CB 1.292 33.169 31.823 0.089 0.000 0.982 107 V HN 0.948 nan 8.190 nan 0.000 0.443 108 A N 4.996 127.843 122.820 0.044 0.000 2.276 108 A HA 0.754 5.074 4.320 -0.000 0.000 0.316 108 A C -0.556 177.054 177.584 0.042 0.000 1.229 108 A CA -0.457 51.604 52.037 0.039 0.000 0.851 108 A CB 1.051 20.060 19.000 0.016 0.000 1.165 108 A HN 0.669 nan 8.150 nan 0.000 0.513 109 V N 3.014 122.971 119.914 0.071 0.000 2.311 109 V HA 0.656 4.776 4.120 -0.000 0.000 0.275 109 V C 0.347 176.551 176.094 0.184 0.000 1.022 109 V CA 0.044 62.401 62.300 0.095 0.000 0.830 109 V CB 0.675 32.559 31.823 0.101 0.000 1.012 109 V HN 1.028 nan 8.190 nan 0.000 0.452 110 T N 2.692 117.326 114.554 0.133 0.000 2.853 110 T HA 0.548 4.898 4.350 -0.000 0.000 0.311 110 T C 0.902 175.614 174.700 0.021 0.000 1.307 110 T CA 0.339 62.443 62.100 0.005 0.000 1.019 110 T CB 1.938 70.763 68.868 -0.073 0.000 1.264 110 T HN 0.606 nan 8.240 nan 0.000 0.497 111 G N 1.133 109.839 108.800 -0.157 0.000 2.939 111 G HA2 0.208 4.168 3.960 -0.000 0.000 0.210 111 G HA3 0.208 4.168 3.960 -0.000 0.000 0.210 111 G C 0.289 175.151 174.900 -0.063 0.000 1.160 111 G CA 0.131 45.200 45.100 -0.052 0.000 0.770 111 G HN 0.629 nan 8.290 nan 0.000 0.543 112 K N 0.758 121.105 120.400 -0.088 0.000 2.559 112 K HA 0.287 4.607 4.320 -0.000 0.000 0.249 112 K C 1.465 178.033 176.600 -0.053 0.000 0.958 112 K CA -0.859 55.388 56.287 -0.067 0.000 0.901 112 K CB 1.067 33.520 32.500 -0.078 0.000 1.124 112 K HN 0.105 nan 8.250 nan 0.000 0.437 113 R N 2.291 122.767 120.500 -0.040 0.000 2.237 113 R HA -0.071 4.268 4.340 -0.000 0.000 0.219 113 R C -0.124 176.158 176.300 -0.030 0.000 1.080 113 R CA 1.808 57.888 56.100 -0.033 0.000 0.995 113 R CB 0.041 30.323 30.300 -0.030 0.000 0.875 113 R HN 0.521 nan 8.270 nan 0.000 0.462 114 D N 0.579 120.960 120.400 -0.031 0.000 2.538 114 D HA 0.009 4.648 4.640 -0.000 0.000 0.231 114 D C -0.102 176.179 176.300 -0.031 0.000 1.229 114 D CA -0.296 53.688 54.000 -0.027 0.000 0.828 114 D CB 0.234 41.020 40.800 -0.024 0.000 1.035 114 D HN 0.254 nan 8.370 nan 0.000 0.495 115 S N -0.851 114.826 115.700 -0.038 0.000 2.580 115 S HA 0.109 4.579 4.470 -0.000 0.000 0.266 115 S C 1.406 175.985 174.600 -0.034 0.000 1.354 115 S CA -0.208 57.966 58.200 -0.042 0.000 1.008 115 S CB 1.283 64.448 63.200 -0.059 0.000 0.898 115 S HN 0.045 nan 8.310 nan 0.000 0.555 116 S N 0.600 116.279 115.700 -0.034 0.000 2.372 116 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 116 S C 1.694 176.280 174.600 -0.024 0.000 1.044 116 S CA 1.501 59.685 58.200 -0.027 0.000 1.050 116 S CB -0.785 62.399 63.200 -0.027 0.000 0.901 116 S HN 0.654 nan 8.310 nan 0.000 0.447 117 L N 1.684 122.889 121.223 -0.029 0.000 2.027 117 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 117 L C 2.390 179.251 176.870 -0.016 0.000 1.074 117 L CA 1.893 56.720 54.840 -0.022 0.000 0.745 117 L CB -1.072 40.971 42.059 -0.026 0.000 0.898 117 L HN 0.249 nan 8.230 nan 0.000 0.433 118 A N -0.739 122.068 122.820 -0.022 0.000 1.933 118 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 118 A C 2.315 179.892 177.584 -0.012 0.000 1.175 118 A CA 1.922 53.949 52.037 -0.017 0.000 0.628 118 A CB -0.533 18.452 19.000 -0.024 0.000 0.814 118 A HN 0.500 nan 8.150 nan 0.000 0.444 119 K N -0.979 119.412 120.400 -0.015 0.000 2.209 119 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 119 K C 1.760 178.355 176.600 -0.008 0.000 1.048 119 K CA 1.371 57.651 56.287 -0.012 0.000 0.940 119 K CB -0.197 32.295 32.500 -0.014 0.000 0.729 119 K HN 0.519 nan 8.250 nan 0.000 0.451 120 M N 0.250 119.845 119.600 -0.008 0.000 2.558 120 M HA 0.061 4.541 4.480 -0.000 0.000 0.255 120 M C 0.558 176.858 176.300 0.000 0.000 1.113 120 M CA 0.002 55.299 55.300 -0.005 0.000 1.097 120 M CB 0.320 32.917 32.600 -0.006 0.000 1.426 120 M HN -0.012 nan 8.290 nan 0.000 0.488 121 A N 0.620 123.442 122.820 0.002 0.000 2.316 121 A HA 0.138 4.458 4.320 -0.000 0.000 0.284 121 A C 0.484 178.075 177.584 0.012 0.000 1.115 121 A CA -0.524 51.519 52.037 0.010 0.000 0.812 121 A CB 0.371 19.378 19.000 0.012 0.000 1.064 121 A HN 0.278 nan 8.150 nan 0.000 0.489 122 D N 0.264 120.674 120.400 0.018 0.000 2.194 122 D HA 0.016 4.656 4.640 -0.000 0.000 0.204 122 D C -0.052 176.261 176.300 0.022 0.000 0.964 122 D CA 1.491 55.503 54.000 0.020 0.000 0.846 122 D CB 0.245 41.060 40.800 0.025 0.000 0.962 122 D HN 0.229 nan 8.370 nan 0.000 0.490 123 V N 1.622 121.552 119.914 0.027 0.000 2.577 123 V HA 0.206 4.326 4.120 -0.000 0.000 0.303 123 V C -0.190 175.917 176.094 0.021 0.000 1.042 123 V CA -0.728 61.588 62.300 0.028 0.000 0.872 123 V CB 2.682 34.530 31.823 0.042 0.000 0.998 123 V HN -0.247 nan 8.190 nan 0.000 0.423 124 V N 5.966 125.885 119.914 0.009 0.000 2.311 124 V HA 0.391 4.511 4.120 -0.000 0.000 0.275 124 V C 0.032 176.114 176.094 -0.019 0.000 1.022 124 V CA -0.339 61.959 62.300 -0.003 0.000 0.830 124 V CB 1.269 33.086 31.823 -0.011 0.000 1.012 124 V HN 0.869 nan 8.190 nan 0.000 0.452 125 M N 7.102 126.685 119.600 -0.028 0.000 2.206 125 M HA 0.388 4.867 4.480 -0.000 0.000 0.353 125 M C -0.633 175.586 176.300 -0.136 0.000 1.242 125 M CA -0.016 55.229 55.300 -0.092 0.000 1.179 125 M CB 0.772 33.329 32.600 -0.072 0.000 1.374 125 M HN 0.372 nan 8.290 nan 0.000 0.427 126 V N 5.878 125.714 119.914 -0.130 0.000 2.427 126 V HA 0.353 4.473 4.120 -0.000 0.000 0.268 126 V C -0.334 175.673 176.094 -0.145 0.000 1.046 126 V CA -0.400 61.845 62.300 -0.092 0.000 0.970 126 V CB 0.682 32.470 31.823 -0.059 0.000 1.001 126 V HN 0.545 nan 8.190 nan 0.000 0.476 127 V N 6.189 126.070 119.914 -0.056 0.000 2.482 127 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 127 V C -0.094 176.098 176.094 0.164 0.000 1.026 127 V CA -0.973 61.294 62.300 -0.055 0.000 0.856 127 V CB 1.734 33.450 31.823 -0.179 0.000 1.001 127 V HN 0.800 nan 8.190 nan 0.000 0.424 128 K N 2.573 123.042 120.400 0.115 0.000 2.164 128 K HA 0.636 4.956 4.320 -0.000 0.000 0.258 128 K C 0.901 177.636 176.600 0.227 0.000 0.951 128 K CA -0.215 56.177 56.287 0.175 0.000 0.844 128 K CB 2.601 35.149 32.500 0.081 0.000 1.099 128 K HN 0.738 nan 8.250 nan 0.000 0.435 129 G N 2.258 111.234 108.800 0.293 0.000 2.682 129 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.221 129 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.221 129 G C -0.101 174.959 174.900 0.266 0.000 1.386 129 G CA 0.056 45.324 45.100 0.280 0.000 0.909 129 G HN 0.496 nan 8.290 nan 0.000 0.558 130 K N 1.012 121.524 120.400 0.187 0.000 2.412 130 K HA 0.240 4.560 4.320 -0.000 0.000 0.284 130 K C -0.054 176.617 176.600 0.120 0.000 1.046 130 K CA 0.019 56.405 56.287 0.166 0.000 0.999 130 K CB 0.173 32.728 32.500 0.092 0.000 0.941 130 K HN 0.121 nan 8.250 nan 0.000 0.474 131 M N 4.792 124.451 119.600 0.099 0.000 2.249 131 M HA 0.083 4.562 4.480 -0.000 0.000 0.351 131 M C 1.564 177.856 176.300 -0.014 0.000 1.180 131 M CA 0.380 55.669 55.300 -0.018 0.000 1.127 131 M CB 1.474 33.972 32.600 -0.169 0.000 1.546 131 M HN 0.933 nan 8.290 nan 0.000 0.461 132 K N 1.673 122.055 120.400 -0.030 0.000 2.261 132 K HA -0.325 3.995 4.320 -0.000 0.000 0.198 132 K C 1.394 177.983 176.600 -0.020 0.000 0.749 132 K CA 3.175 59.442 56.287 -0.034 0.000 1.080 132 K CB -2.286 30.181 32.500 -0.055 0.000 1.044 132 K HN 0.913 nan 8.250 nan 0.000 0.617 133 Q N -0.135 119.654 119.800 -0.019 0.000 2.141 133 Q HA 0.542 4.882 4.340 -0.000 0.000 0.248 133 Q C 0.733 176.734 176.000 0.002 0.000 0.834 133 Q CA 1.154 56.951 55.803 -0.009 0.000 1.096 133 Q CB -0.488 28.242 28.738 -0.014 0.000 1.189 133 Q HN 1.491 nan 8.270 nan 0.000 0.471 134 E N 0.122 120.329 120.200 0.012 0.000 2.360 134 E HA 0.569 4.919 4.350 -0.000 0.000 0.269 134 E C 0.435 177.055 176.600 0.034 0.000 1.022 134 E CA -0.096 56.324 56.400 0.032 0.000 0.887 134 E CB -0.156 29.585 29.700 0.069 0.000 0.990 134 E HN 1.170 nan 8.360 nan 0.000 0.426 135 R N 1.560 122.081 120.500 0.033 0.000 2.543 135 R HA 0.385 4.725 4.340 -0.000 0.000 0.348 135 R C 1.326 177.647 176.300 0.036 0.000 0.981 135 R CA 0.980 57.098 56.100 0.030 0.000 1.019 135 R CB -1.827 28.489 30.300 0.027 0.000 0.944 135 R HN 1.083 nan 8.270 nan 0.000 0.425 136 D N 1.663 122.081 120.400 0.031 0.000 2.190 136 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 136 D C 2.068 178.388 176.300 0.033 0.000 0.992 136 D CA 2.116 56.136 54.000 0.033 0.000 0.854 136 D CB -0.163 40.651 40.800 0.024 0.000 0.936 136 D HN 0.915 nan 8.370 nan 0.000 0.462 137 E N -0.573 119.644 120.200 0.029 0.000 2.046 137 E HA 0.213 4.563 4.350 -0.000 0.000 0.190 137 E C 2.532 179.153 176.600 0.034 0.000 0.982 137 E CA 1.959 58.375 56.400 0.028 0.000 0.800 137 E CB -1.192 28.521 29.700 0.023 0.000 0.756 137 E HN 1.248 nan 8.360 nan 0.000 0.449 138 I N 0.089 120.681 120.570 0.037 0.000 2.286 138 I HA 0.241 4.411 4.170 -0.000 0.000 0.245 138 I C 2.803 178.952 176.117 0.053 0.000 1.104 138 I CA 1.844 63.169 61.300 0.043 0.000 1.397 138 I CB -0.847 37.177 38.000 0.040 0.000 1.072 138 I HN 0.397 nan 8.210 nan 0.000 0.417 139 L N 1.319 122.573 121.223 0.053 0.000 2.017 139 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 139 L C 3.069 179.978 176.870 0.064 0.000 1.073 139 L CA 2.792 57.665 54.840 0.056 0.000 0.745 139 L CB -0.562 41.535 42.059 0.062 0.000 0.894 139 L HN 0.597 nan 8.230 nan 0.000 0.432 140 S N -1.301 114.432 115.700 0.055 0.000 2.383 140 S HA -0.291 4.178 4.470 -0.000 0.000 0.229 140 S C 2.031 176.664 174.600 0.055 0.000 1.030 140 S CA 1.355 59.586 58.200 0.052 0.000 1.002 140 S CB -0.605 62.619 63.200 0.039 0.000 0.829 140 S HN 0.622 nan 8.310 nan 0.000 0.467 141 Q N 0.993 120.825 119.800 0.054 0.000 2.123 141 Q HA 0.189 4.528 4.340 -0.000 0.000 0.199 141 Q C 1.946 177.988 176.000 0.070 0.000 0.966 141 Q CA 1.545 57.379 55.803 0.052 0.000 0.845 141 Q CB -0.468 28.297 28.738 0.046 0.000 0.907 141 Q HN 0.694 nan 8.270 nan 0.000 0.439 142 L N -0.981 120.308 121.223 0.110 0.000 2.249 142 L HA 0.276 4.616 4.340 -0.000 0.000 0.207 142 L C 0.521 177.551 176.870 0.267 0.000 1.090 142 L CA 0.548 55.505 54.840 0.195 0.000 0.802 142 L CB 0.107 42.319 42.059 0.256 0.000 0.947 142 L HN 0.137 nan 8.230 nan 0.000 0.453 143 A N 0.555 123.502 122.820 0.211 0.000 3.216 143 A HA 0.452 4.772 4.320 -0.000 0.000 0.321 143 A C -2.539 175.118 177.584 0.121 0.000 1.042 143 A CA -1.063 51.117 52.037 0.238 0.000 0.838 143 A CB -0.215 18.915 19.000 0.217 0.000 1.136 143 A HN -0.125 nan 8.150 nan 0.000 0.483 144 P HA 0.447 nan 4.420 nan 0.000 0.274 144 P C 0.861 178.195 177.300 0.057 0.000 1.237 144 P CA 0.169 63.302 63.100 0.055 0.000 0.793 144 P CB 1.092 32.812 31.700 0.034 0.000 0.977 145 L N -0.231 121.019 121.223 0.045 0.000 6.963 145 L HA -0.281 4.059 4.340 -0.000 0.000 0.053 145 L C 1.669 178.576 176.870 0.061 0.000 1.740 145 L CA 1.257 56.122 54.840 0.042 0.000 1.613 145 L CB -2.339 39.742 42.059 0.036 0.000 2.780 145 L HN 0.622 nan 8.230 nan 0.000 1.092 146 G N -1.215 107.630 108.800 0.076 0.000 3.314 146 G HA2 0.228 4.188 3.960 -0.000 0.000 0.238 146 G HA3 0.228 4.188 3.960 -0.000 0.000 0.238 146 G C 0.953 175.952 174.900 0.165 0.000 1.184 146 G CA 0.733 45.908 45.100 0.126 0.000 0.806 146 G HN 0.596 nan 8.290 nan 0.000 0.536 147 T N 1.454 116.084 114.554 0.128 0.000 2.665 147 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 147 T C 2.568 177.343 174.700 0.125 0.000 1.035 147 T CA 1.101 63.282 62.100 0.135 0.000 1.151 147 T CB -0.133 68.829 68.868 0.156 0.000 0.862 147 T HN 0.120 nan 8.240 nan 0.000 0.438 148 M N 0.358 120.014 119.600 0.092 0.000 2.132 148 M HA 0.088 4.568 4.480 -0.000 0.000 0.263 148 M C 2.076 178.412 176.300 0.059 0.000 1.065 148 M CA 1.098 56.398 55.300 0.001 0.000 1.122 148 M CB -1.445 31.091 32.600 -0.107 0.000 1.365 148 M HN 0.290 nan 8.290 nan 0.000 0.411 149 F N 1.642 121.604 119.950 0.021 0.000 2.095 149 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 149 F C 2.074 177.891 175.800 0.028 0.000 1.104 149 F CA 1.922 59.937 58.000 0.025 0.000 1.232 149 F CB -0.347 38.662 39.000 0.015 0.000 0.987 149 F HN 0.257 nan 8.300 nan 0.000 0.475 150 E N 0.554 120.727 120.200 -0.045 0.000 2.058 150 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 150 E C 2.320 178.829 176.600 -0.151 0.000 0.997 150 E CA 1.802 58.129 56.400 -0.122 0.000 0.801 150 E CB -0.416 29.328 29.700 0.073 0.000 0.746 150 E HN 0.469 nan 8.360 nan 0.000 0.450 151 L N 0.563 121.748 121.223 -0.063 0.000 2.056 151 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 151 L C 2.515 179.334 176.870 -0.085 0.000 1.078 151 L CA 1.219 56.037 54.840 -0.036 0.000 0.749 151 L CB -0.507 41.562 42.059 0.015 0.000 0.901 151 L HN 0.189 nan 8.230 nan 0.000 0.433 152 T N -0.190 114.284 114.554 -0.132 0.000 2.777 152 T HA -0.124 4.225 4.350 -0.000 0.000 0.266 152 T C 2.016 176.618 174.700 -0.164 0.000 1.040 152 T CA 1.217 63.250 62.100 -0.112 0.000 1.141 152 T CB -0.208 68.616 68.868 -0.073 0.000 0.868 152 T HN 0.426 nan 8.240 nan 0.000 0.444 153 A N 1.610 124.193 122.820 -0.394 0.000 1.902 153 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 153 A C 2.314 179.813 177.584 -0.142 0.000 1.181 153 A CA 1.652 53.478 52.037 -0.353 0.000 0.623 153 A CB -0.719 17.845 19.000 -0.728 0.000 0.818 153 A HN 0.505 nan 8.150 nan 0.000 0.443 154 M N -0.537 118.983 119.600 -0.134 0.000 2.117 154 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 154 M C 1.928 178.199 176.300 -0.049 0.000 1.065 154 M CA 1.884 57.144 55.300 -0.066 0.000 1.114 154 M CB -0.308 32.275 32.600 -0.028 0.000 1.361 154 M HN 0.418 nan 8.290 nan 0.000 0.408 155 I N -0.187 120.365 120.570 -0.031 0.000 2.252 155 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 155 I C 2.302 178.409 176.117 -0.017 0.000 1.102 155 I CA 1.231 62.522 61.300 -0.014 0.000 1.385 155 I CB -0.496 37.505 38.000 0.002 0.000 1.064 155 I HN 0.332 nan 8.210 nan 0.000 0.414 156 F N 1.651 121.530 119.950 -0.119 0.000 2.102 156 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 156 F C 2.129 177.841 175.800 -0.146 0.000 1.105 156 F CA 1.699 59.626 58.000 -0.121 0.000 1.239 156 F CB -0.368 38.548 39.000 -0.140 0.000 0.991 156 F HN -0.116 nan 8.300 nan 0.000 0.474 157 L N -0.024 120.953 121.223 -0.410 0.000 2.093 157 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 157 L C 2.128 178.806 176.870 -0.320 0.000 1.085 157 L CA 1.310 55.790 54.840 -0.600 0.000 0.755 157 L CB -0.825 40.862 42.059 -0.620 0.000 0.904 157 L HN 0.086 nan 8.230 nan 0.000 0.435 158 D N 0.158 120.458 120.400 -0.168 0.000 2.178 158 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 158 D C 2.219 178.450 176.300 -0.115 0.000 0.974 158 D CA 1.357 55.311 54.000 -0.075 0.000 0.841 158 D CB 0.114 40.896 40.800 -0.030 0.000 0.953 158 D HN 0.310 nan 8.370 nan 0.000 0.478 159 A N 0.700 123.404 122.820 -0.193 0.000 1.930 159 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 159 A C 2.169 179.615 177.584 -0.231 0.000 1.175 159 A CA 0.771 52.700 52.037 -0.182 0.000 0.627 159 A CB -0.638 18.266 19.000 -0.160 0.000 0.815 159 A HN 0.219 nan 8.150 nan 0.000 0.443 160 L N -0.126 120.846 121.223 -0.418 0.000 2.046 160 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 160 L C 2.420 179.235 176.870 -0.092 0.000 1.077 160 L CA 1.721 56.369 54.840 -0.321 0.000 0.747 160 L CB -0.386 41.371 42.059 -0.503 0.000 0.896 160 L HN 0.169 nan 8.230 nan 0.000 0.432 161 V N -0.184 119.710 119.914 -0.032 0.000 2.332 161 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 161 V C 2.756 178.854 176.094 0.007 0.000 1.055 161 V CA 1.676 64.001 62.300 0.041 0.000 1.038 161 V CB -1.276 30.590 31.823 0.071 0.000 0.651 161 V HN 0.611 nan 8.190 nan 0.000 0.450 162 A N -0.104 122.701 122.820 -0.025 0.000 1.908 162 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 162 A C 2.195 179.759 177.584 -0.033 0.000 1.181 162 A CA 2.196 54.216 52.037 -0.028 0.000 0.627 162 A CB -0.519 18.459 19.000 -0.036 0.000 0.818 162 A HN 0.580 nan 8.150 nan 0.000 0.445 163 E N 0.289 120.464 120.200 -0.041 0.000 2.051 163 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 163 E C 1.695 178.281 176.600 -0.023 0.000 0.991 163 E CA 1.571 57.950 56.400 -0.035 0.000 0.799 163 E CB -0.411 29.267 29.700 -0.036 0.000 0.748 163 E HN 0.635 nan 8.360 nan 0.000 0.449 164 I N -0.020 120.553 120.570 0.006 0.000 2.286 164 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 164 I C 2.505 178.624 176.117 0.003 0.000 1.115 164 I CA 1.103 62.426 61.300 0.038 0.000 1.392 164 I CB -0.291 37.779 38.000 0.117 0.000 1.065 164 I HN 0.208 nan 8.210 nan 0.000 0.418 165 M N -0.449 119.147 119.600 -0.006 0.000 2.108 165 M HA -0.265 4.215 4.480 -0.000 0.000 0.261 165 M C 2.456 178.706 176.300 -0.082 0.000 1.066 165 M CA 1.773 57.055 55.300 -0.030 0.000 1.107 165 M CB -0.397 32.191 32.600 -0.021 0.000 1.356 165 M HN 0.324 nan 8.290 nan 0.000 0.406 166 M N 0.471 120.011 119.600 -0.100 0.000 2.086 166 M HA -0.231 4.248 4.480 -0.000 0.000 0.261 166 M C 1.875 177.976 176.300 -0.332 0.000 1.067 166 M CA 1.975 57.166 55.300 -0.181 0.000 1.116 166 M CB -0.630 31.897 32.600 -0.123 0.000 1.348 166 M HN 0.323 nan 8.290 nan 0.000 0.407 167 Q N -0.125 119.556 119.800 -0.198 0.000 2.170 167 Q HA -0.158 4.181 4.340 -0.000 0.000 0.203 167 Q C 1.500 177.409 176.000 -0.153 0.000 0.976 167 Q CA 1.350 57.050 55.803 -0.172 0.000 0.858 167 Q CB -0.029 28.682 28.738 -0.046 0.000 0.907 167 Q HN 0.561 nan 8.270 nan 0.000 0.433 168 K N -0.423 119.920 120.400 -0.095 0.000 2.404 168 K HA 0.028 4.347 4.320 -0.000 0.000 0.194 168 K C -0.705 175.955 176.600 0.100 0.000 1.023 168 K CA 0.034 56.333 56.287 0.020 0.000 1.094 168 K CB 0.302 32.794 32.500 -0.014 0.000 0.841 168 K HN 0.233 nan 8.250 nan 0.000 0.523 169 H N -0.020 119.042 119.070 -0.014 0.000 2.756 169 H HA -0.158 4.398 4.556 -0.000 0.000 0.315 169 H C -0.825 174.489 175.328 -0.023 0.000 1.210 169 H CA 0.358 56.396 56.048 -0.016 0.000 1.150 169 H CB -2.097 27.655 29.762 -0.016 0.000 1.463 169 H HN 0.127 nan 8.280 nan 0.000 0.427 170 L N 0.289 121.524 121.223 0.020 0.000 2.360 170 L HA 0.572 4.911 4.340 -0.000 0.000 0.271 170 L C 1.124 177.989 176.870 -0.008 0.000 1.057 170 L CA -0.253 54.588 54.840 0.002 0.000 0.803 170 L CB 1.576 43.624 42.059 -0.018 0.000 1.207 170 L HN 0.418 nan 8.230 nan 0.000 0.445 171 T N -3.565 110.979 114.554 -0.016 0.000 2.927 171 T HA 0.214 4.564 4.350 -0.000 0.000 0.286 171 T C 0.682 175.355 174.700 -0.044 0.000 1.040 171 T CA -0.728 61.357 62.100 -0.024 0.000 1.010 171 T CB 1.776 70.632 68.868 -0.020 0.000 1.177 171 T HN 0.704 nan 8.240 nan 0.000 0.546 172 E N 0.304 120.475 120.200 -0.050 0.000 2.118 172 E HA -0.235 4.114 4.350 -0.000 0.000 0.195 172 E C 1.947 178.480 176.600 -0.112 0.000 0.992 172 E CA 1.315 57.669 56.400 -0.077 0.000 0.804 172 E CB -0.086 29.574 29.700 -0.067 0.000 0.741 172 E HN 0.680 nan 8.360 nan 0.000 0.458 173 K N 0.268 120.615 120.400 -0.088 0.000 2.147 173 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 173 K C 1.415 177.950 176.600 -0.109 0.000 1.049 173 K CA 1.681 57.909 56.287 -0.099 0.000 0.936 173 K CB 0.034 32.495 32.500 -0.064 0.000 0.722 173 K HN 0.151 nan 8.250 nan 0.000 0.446 174 D N 0.716 121.064 120.400 -0.086 0.000 2.144 174 D HA -0.137 4.503 4.640 -0.000 0.000 0.200 174 D C 1.893 178.130 176.300 -0.106 0.000 0.978 174 D CA 0.900 54.853 54.000 -0.078 0.000 0.833 174 D CB 0.027 40.795 40.800 -0.053 0.000 0.961 174 D HN 0.160 nan 8.370 nan 0.000 0.470 175 L N 0.885 122.027 121.223 -0.135 0.000 2.109 175 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 175 L C 2.286 178.919 176.870 -0.395 0.000 1.086 175 L CA 1.111 55.839 54.840 -0.187 0.000 0.760 175 L CB -0.555 41.412 42.059 -0.153 0.000 0.910 175 L HN -0.031 nan 8.230 nan 0.000 0.437 176 E N -0.195 119.725 120.200 -0.465 0.000 2.204 176 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 176 E C 2.204 178.556 176.600 -0.413 0.000 0.990 176 E CA 0.934 56.873 56.400 -0.770 0.000 0.821 176 E CB 0.022 29.438 29.700 -0.473 0.000 0.750 176 E HN 0.475 nan 8.360 nan 0.000 0.477 177 A N 0.749 123.451 122.820 -0.197 0.000 2.019 177 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 177 A C 1.989 179.562 177.584 -0.019 0.000 1.164 177 A CA 1.152 53.144 52.037 -0.075 0.000 0.644 177 A CB -0.190 18.776 19.000 -0.058 0.000 0.805 177 A HN 0.150 nan 8.150 nan 0.000 0.449 178 R N -0.968 119.509 120.500 -0.038 0.000 2.282 178 R HA 0.060 4.400 4.340 -0.000 0.000 0.195 178 R C 0.198 176.581 176.300 0.138 0.000 0.909 178 R CA 0.224 56.352 56.100 0.046 0.000 1.039 178 R CB -0.060 30.279 30.300 0.064 0.000 1.015 178 R HN 0.816 nan 8.270 nan 0.000 0.513 179 H N 0.565 119.558 119.070 -0.129 0.000 2.707 179 H HA 0.365 4.921 4.556 -0.000 0.000 0.359 179 H C -0.358 174.956 175.328 -0.024 0.000 1.113 179 H CA -1.321 54.647 56.048 -0.133 0.000 1.422 179 H CB 0.413 29.898 29.762 -0.461 0.000 1.443 179 H HN -0.007 nan 8.280 nan 0.000 0.591 180 A N 2.572 125.406 122.820 0.024 0.000 2.511 180 A HA 0.352 4.672 4.320 -0.000 0.000 0.242 180 A C 1.337 178.778 177.584 -0.238 0.000 1.069 180 A CA 0.092 52.088 52.037 -0.067 0.000 0.763 180 A CB -0.172 18.822 19.000 -0.011 0.000 1.001 180 A HN 1.065 nan 8.150 nan 0.000 0.498 181 V N 0.821 120.635 119.914 -0.167 0.000 3.556 181 V HA 0.155 4.275 4.120 -0.000 0.000 0.287 181 V C 1.499 177.531 176.094 -0.103 0.000 1.422 181 V CA 0.546 62.735 62.300 -0.186 0.000 1.038 181 V CB -1.005 30.738 31.823 -0.134 0.000 0.850 181 V HN 0.740 nan 8.190 nan 0.000 0.437 182 L N 0.499 121.680 121.223 -0.069 0.000 2.046 182 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 182 L C 2.845 179.690 176.870 -0.043 0.000 1.077 182 L CA 2.313 57.127 54.840 -0.044 0.000 0.747 182 L CB -0.350 41.692 42.059 -0.028 0.000 0.896 182 L HN 0.414 nan 8.230 nan 0.000 0.432 183 E N -0.695 119.476 120.200 -0.048 0.000 2.140 183 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 183 E C 1.924 178.495 176.600 -0.048 0.000 0.973 183 E CA 0.550 56.926 56.400 -0.040 0.000 0.829 183 E CB 0.153 29.834 29.700 -0.032 0.000 0.781 183 E HN 0.332 nan 8.360 nan 0.000 0.466 184 E N 0.857 121.014 120.200 -0.072 0.000 2.072 184 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 184 E C 0.725 177.287 176.600 -0.065 0.000 0.982 184 E CA 1.189 57.544 56.400 -0.075 0.000 0.803 184 E CB 0.069 29.698 29.700 -0.119 0.000 0.755 184 E HN 0.255 nan 8.360 nan 0.000 0.453 185 G N 0.000 108.755 108.800 -0.074 0.000 5.446 185 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 185 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925