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 2rg7_1_B DATA FIRST_RESID 23 DATA SEQUENCE AERIVVAGGS LTELIYAMGA GERVVGVDET TSYPPETAKL PHIGYWKQLS DATA SEQUENCE SEGILSLRPD SVITWQDAGP QIVLDQLRAQ KVNVVTLPRV PATLEQMYAN DATA SEQUENCE IRQLAKTLQV PEQGDALVTQ INQRLERVQQ NVAAKKAPVK AMFILSAGGS DATA SEQUENCE APQVAGKGSV ADAILSLAGA ENVATHQQYK SYSAESLIAA NPEVIVVTSQ DATA SEQUENCE MVDGDINRLR SIAGITHTAA WKNQRIITVD QNLILGMGPR IADVVESLHQ DATA SEQUENCE QLWPQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.564 177.584 -0.034 0.000 1.274 23 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 23 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 24 E N 1.007 121.189 120.200 -0.029 0.000 2.057 24 E HA 0.128 4.467 4.350 -0.017 0.000 0.191 24 E C 0.374 176.956 176.600 -0.030 0.000 0.959 24 E CA 0.412 56.795 56.400 -0.029 0.000 0.828 24 E CB 0.186 29.873 29.700 -0.022 0.000 0.800 24 E HN 0.519 nan 8.360 nan 0.000 0.460 25 R N 0.955 121.441 120.500 -0.024 0.000 2.229 25 R HA 0.483 4.813 4.340 -0.017 0.000 0.332 25 R C -0.460 175.826 176.300 -0.023 0.000 0.989 25 R CA -0.244 55.844 56.100 -0.021 0.000 0.842 25 R CB 1.207 31.500 30.300 -0.013 0.000 1.119 25 R HN 0.140 nan 8.270 nan 0.000 0.456 26 I N 2.809 123.362 120.570 -0.028 0.000 2.474 26 I HA 0.375 4.534 4.170 -0.017 0.000 0.294 26 I C -0.345 175.758 176.117 -0.023 0.000 1.005 26 I CA -1.234 60.048 61.300 -0.031 0.000 1.113 26 I CB 2.169 40.143 38.000 -0.044 0.000 1.289 26 I HN 0.170 nan 8.210 nan 0.000 0.436 27 V N 6.663 126.561 119.914 -0.026 0.000 2.417 27 V HA 0.423 4.533 4.120 -0.017 0.000 0.291 27 V C -0.096 175.971 176.094 -0.046 0.000 1.024 27 V CA -0.613 61.672 62.300 -0.024 0.000 0.861 27 V CB 2.080 33.895 31.823 -0.014 0.000 0.985 27 V HN 0.427 nan 8.190 nan 0.000 0.436 28 V N 3.632 123.514 119.914 -0.054 0.000 2.513 28 V HA 0.821 4.930 4.120 -0.017 0.000 0.299 28 V C 0.235 176.271 176.094 -0.097 0.000 1.035 28 V CA -0.584 61.658 62.300 -0.097 0.000 0.889 28 V CB 1.856 33.623 31.823 -0.093 0.000 0.988 28 V HN 0.952 nan 8.190 nan 0.000 0.440 29 A N 3.161 125.895 122.820 -0.143 0.000 2.431 29 A HA 0.862 5.172 4.320 -0.017 0.000 0.318 29 A C 0.218 177.645 177.584 -0.262 0.000 1.330 29 A CA 0.044 52.040 52.037 -0.068 0.000 0.804 29 A CB 0.638 19.662 19.000 0.040 0.000 1.135 29 A HN 1.782 nan 8.150 nan 0.000 0.483 30 G N 0.840 109.533 108.800 -0.179 0.000 2.362 30 G HA2 0.436 4.386 3.960 -0.017 0.000 0.189 30 G HA3 0.436 4.386 3.960 -0.017 0.000 0.189 30 G C 0.654 175.501 174.900 -0.087 0.000 1.374 30 G CA 0.002 44.939 45.100 -0.272 0.000 1.140 30 G HN 1.381 nan 8.290 nan 0.000 0.611 31 G N 1.459 110.312 108.800 0.089 0.000 2.574 31 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.220 31 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.220 31 G C 2.105 177.050 174.900 0.075 0.000 1.173 31 G CA 2.275 47.432 45.100 0.094 0.000 0.772 31 G HN 1.180 nan 8.290 nan 0.000 0.585 32 S N 0.557 116.334 115.700 0.127 0.000 2.368 32 S HA -0.031 4.428 4.470 -0.017 0.000 0.225 32 S C 2.318 176.944 174.600 0.044 0.000 1.030 32 S CA 1.094 59.372 58.200 0.131 0.000 0.999 32 S CB -0.286 63.062 63.200 0.248 0.000 0.844 32 S HN 0.341 nan 8.310 nan 0.000 0.459 33 L N 1.132 122.292 121.223 -0.106 0.000 2.012 33 L HA -0.150 4.180 4.340 -0.017 0.000 0.210 33 L C 2.733 179.555 176.870 -0.081 0.000 1.073 33 L CA 1.429 56.136 54.840 -0.221 0.000 0.748 33 L CB -1.509 40.232 42.059 -0.529 0.000 0.891 33 L HN 0.334 nan 8.230 nan 0.000 0.431 34 T N -0.822 113.700 114.554 -0.053 0.000 2.684 34 T HA -0.210 4.129 4.350 -0.017 0.000 0.267 34 T C 1.749 176.515 174.700 0.111 0.000 1.036 34 T CA 1.423 63.545 62.100 0.036 0.000 1.148 34 T CB -0.218 68.633 68.868 -0.028 0.000 0.863 34 T HN 0.383 nan 8.240 nan 0.000 0.436 35 E N 0.625 120.872 120.200 0.077 0.000 2.110 35 E HA -0.052 4.288 4.350 -0.017 0.000 0.193 35 E C 2.254 178.942 176.600 0.148 0.000 0.988 35 E CA 0.752 57.231 56.400 0.132 0.000 0.804 35 E CB -0.271 29.524 29.700 0.158 0.000 0.745 35 E HN 0.446 nan 8.360 nan 0.000 0.458 36 L N 0.599 121.883 121.223 0.102 0.000 2.027 36 L HA -0.192 4.137 4.340 -0.017 0.000 0.206 36 L C 2.483 179.404 176.870 0.084 0.000 1.074 36 L CA 0.954 55.844 54.840 0.084 0.000 0.745 36 L CB -0.424 41.665 42.059 0.051 0.000 0.898 36 L HN 0.157 nan 8.230 nan 0.000 0.433 37 I N -1.280 119.340 120.570 0.083 0.000 2.127 37 I HA -0.359 3.800 4.170 -0.017 0.000 0.241 37 I C 2.554 178.708 176.117 0.062 0.000 1.075 37 I CA 1.706 63.038 61.300 0.052 0.000 1.334 37 I CB -0.478 37.544 38.000 0.038 0.000 1.040 37 I HN 0.117 nan 8.210 nan 0.000 0.405 38 Y N 0.848 121.140 120.300 -0.014 0.000 2.128 38 Y HA -0.258 4.288 4.550 -0.006 0.000 0.284 38 Y C 2.659 178.561 175.900 0.003 0.000 1.154 38 Y CA 1.424 59.517 58.100 -0.013 0.000 1.149 38 Y CB -0.943 37.503 38.460 -0.023 0.000 0.976 38 Y HN 0.145 nan 8.280 nan 0.000 0.505 39 A N -0.459 122.473 122.820 0.186 0.000 2.076 39 A HA -0.202 4.107 4.320 -0.017 0.000 0.220 39 A C 1.982 179.604 177.584 0.063 0.000 1.160 39 A CA 1.686 53.794 52.037 0.119 0.000 0.653 39 A CB -0.744 18.326 19.000 0.116 0.000 0.801 39 A HN 0.488 nan 8.150 nan 0.000 0.455 40 M N -1.364 118.260 119.600 0.040 0.000 2.453 40 M HA 0.198 4.667 4.480 -0.017 0.000 0.239 40 M C 1.400 177.687 176.300 -0.021 0.000 1.151 40 M CA 0.618 55.922 55.300 0.007 0.000 0.989 40 M CB 0.207 32.806 32.600 -0.001 0.000 1.548 40 M HN 0.604 nan 8.290 nan 0.000 0.479 41 G N 0.796 109.579 108.800 -0.029 0.000 2.245 41 G HA2 -0.328 3.621 3.960 -0.017 0.000 0.264 41 G HA3 -0.328 3.621 3.960 -0.017 0.000 0.264 41 G C 0.766 175.594 174.900 -0.121 0.000 0.985 41 G CA 0.421 45.484 45.100 -0.062 0.000 0.625 41 G HN 0.611 nan 8.290 nan 0.000 0.536 42 A N 0.882 123.618 122.820 -0.139 0.000 2.359 42 A HA 0.608 4.918 4.320 -0.017 0.000 0.240 42 A C 2.160 179.554 177.584 -0.316 0.000 1.306 42 A CA 1.459 53.392 52.037 -0.174 0.000 0.898 42 A CB -0.570 18.360 19.000 -0.118 0.000 0.956 42 A HN 1.472 nan 8.150 nan 0.000 0.497 43 G N 0.609 109.080 108.800 -0.548 0.000 2.559 43 G HA2 -0.139 3.810 3.960 -0.017 0.000 0.216 43 G HA3 -0.139 3.810 3.960 -0.017 0.000 0.216 43 G C 1.165 175.688 174.900 -0.628 0.000 1.126 43 G CA 0.846 45.252 45.100 -1.157 0.000 0.778 43 G HN 0.667 nan 8.290 nan 0.000 0.543 44 E N 0.986 120.985 120.200 -0.335 0.000 2.516 44 E HA -0.035 4.304 4.350 -0.017 0.000 0.199 44 E C 1.590 178.111 176.600 -0.133 0.000 1.069 44 E CA 0.186 56.478 56.400 -0.180 0.000 0.876 44 E CB -0.231 29.396 29.700 -0.121 0.000 0.843 44 E HN 0.437 nan 8.360 nan 0.000 0.530 45 R N -0.035 120.370 120.500 -0.157 0.000 2.476 45 R HA 0.263 4.592 4.340 -0.017 0.000 0.276 45 R C -0.141 176.114 176.300 -0.075 0.000 0.941 45 R CA -0.127 55.915 56.100 -0.098 0.000 1.088 45 R CB 1.330 31.575 30.300 -0.092 0.000 1.216 45 R HN -0.066 nan 8.270 nan 0.000 0.533 46 V N 2.234 122.097 119.914 -0.085 0.000 2.461 46 V HA 0.051 4.160 4.120 -0.017 0.000 0.275 46 V C 1.078 177.185 176.094 0.022 0.000 1.047 46 V CA -0.039 62.258 62.300 -0.005 0.000 0.955 46 V CB 1.492 33.376 31.823 0.102 0.000 0.988 46 V HN 0.117 nan 8.190 nan 0.000 0.471 47 V N 1.488 121.413 119.914 0.017 0.000 3.432 47 V HA 0.762 4.871 4.120 -0.017 0.000 0.298 47 V C 0.539 176.650 176.094 0.028 0.000 1.464 47 V CA 0.532 62.845 62.300 0.022 0.000 1.046 47 V CB 0.318 32.147 31.823 0.010 0.000 0.887 47 V HN 0.939 nan 8.190 nan 0.000 0.441 48 G N 0.136 108.947 108.800 0.018 0.000 2.702 48 G HA2 0.633 4.582 3.960 -0.017 0.000 0.296 48 G HA3 0.633 4.582 3.960 -0.017 0.000 0.296 48 G C -1.410 173.467 174.900 -0.037 0.000 1.463 48 G CA 0.122 45.225 45.100 0.005 0.000 0.890 48 G HN 1.170 nan 8.290 nan 0.000 0.534 49 V N -1.328 118.519 119.914 -0.113 0.000 3.181 49 V HA 0.881 4.991 4.120 -0.017 0.000 0.308 49 V C -0.540 175.439 176.094 -0.193 0.000 1.214 49 V CA -0.906 61.285 62.300 -0.181 0.000 1.053 49 V CB 1.979 33.632 31.823 -0.283 0.000 1.069 49 V HN 0.970 nan 8.190 nan 0.000 0.441 50 D N -0.072 120.272 120.400 -0.094 0.000 2.451 50 D HA 0.165 4.795 4.640 -0.017 0.000 0.259 50 D C 0.804 177.159 176.300 0.092 0.000 1.201 50 D CA 0.098 54.126 54.000 0.046 0.000 1.028 50 D CB 1.621 42.521 40.800 0.167 0.000 1.095 50 D HN 0.867 nan 8.370 nan 0.000 0.539 51 E N -0.966 119.375 120.200 0.236 0.000 2.204 51 E HA -0.182 4.158 4.350 -0.017 0.000 0.195 51 E C 1.518 178.291 176.600 0.287 0.000 0.990 51 E CA 1.539 58.111 56.400 0.288 0.000 0.821 51 E CB -0.108 29.742 29.700 0.250 0.000 0.750 51 E HN 0.637 nan 8.360 nan 0.000 0.477 52 T N -2.005 112.757 114.554 0.346 0.000 3.113 52 T HA 0.028 4.367 4.350 -0.017 0.000 0.256 52 T C 0.810 175.642 174.700 0.221 0.000 1.131 52 T CA 0.213 62.516 62.100 0.338 0.000 1.074 52 T CB -0.040 69.136 68.868 0.513 0.000 0.944 52 T HN -0.131 nan 8.240 nan 0.000 0.516 53 T N 2.968 117.609 114.554 0.145 0.000 2.832 53 T HA 0.438 4.778 4.350 -0.017 0.000 0.296 53 T C 0.832 175.609 174.700 0.128 0.000 0.968 53 T CA -0.046 62.094 62.100 0.067 0.000 1.107 53 T CB 1.089 69.905 68.868 -0.086 0.000 0.916 53 T HN 0.491 nan 8.240 nan 0.000 0.517 54 S N 1.968 117.745 115.700 0.127 0.000 2.976 54 S HA 0.245 4.705 4.470 -0.017 0.000 0.252 54 S C -0.574 174.122 174.600 0.160 0.000 0.940 54 S CA -0.615 57.674 58.200 0.149 0.000 1.283 54 S CB -0.043 63.246 63.200 0.149 0.000 1.194 54 S HN 0.664 nan 8.310 nan 0.000 0.662 55 Y N 2.006 122.281 120.300 -0.042 0.000 2.521 55 Y HA 0.577 5.117 4.550 -0.016 0.000 0.332 55 Y C -3.077 172.706 175.900 -0.194 0.000 1.121 55 Y CA -1.375 56.675 58.100 -0.083 0.000 1.037 55 Y CB 2.079 40.517 38.460 -0.037 0.000 1.330 55 Y HN -0.021 nan 8.280 nan 0.000 0.452 56 P HA 0.243 nan 4.420 nan 0.000 0.274 56 P C -2.540 174.349 177.300 -0.685 0.000 1.237 56 P CA -1.326 60.980 63.100 -1.324 0.000 0.793 56 P CB 1.278 32.418 31.700 -0.934 0.000 0.977 57 P HA -0.244 nan 4.420 nan 0.000 0.220 57 P C 1.115 178.320 177.300 -0.157 0.000 1.155 57 P CA 1.881 64.849 63.100 -0.220 0.000 0.880 57 P CB -0.193 31.419 31.700 -0.147 0.000 0.790 58 E N -1.364 118.733 120.200 -0.172 0.000 2.331 58 E HA -0.159 4.180 4.350 -0.017 0.000 0.199 58 E C 1.801 178.369 176.600 -0.055 0.000 1.008 58 E CA 1.758 58.118 56.400 -0.067 0.000 0.843 58 E CB -1.439 28.273 29.700 0.019 0.000 0.761 58 E HN 0.472 nan 8.360 nan 0.000 0.507 59 T N -2.433 112.020 114.554 -0.170 0.000 3.055 59 T HA 0.164 4.504 4.350 -0.017 0.000 0.265 59 T C 1.960 176.699 174.700 0.065 0.000 1.111 59 T CA 0.549 62.588 62.100 -0.102 0.000 1.118 59 T CB -0.050 68.668 68.868 -0.250 0.000 0.909 59 T HN 0.166 nan 8.240 nan 0.000 0.501 60 A N 3.028 125.877 122.820 0.048 0.000 1.972 60 A HA -0.090 4.219 4.320 -0.017 0.000 0.219 60 A C 2.314 179.942 177.584 0.074 0.000 1.169 60 A CA 1.631 53.720 52.037 0.087 0.000 0.635 60 A CB -0.601 18.412 19.000 0.020 0.000 0.810 60 A HN 0.816 nan 8.150 nan 0.000 0.446 61 K N -0.555 119.881 120.400 0.059 0.000 2.418 61 K HA 0.230 4.540 4.320 -0.017 0.000 0.195 61 K C 0.211 176.858 176.600 0.079 0.000 1.035 61 K CA -0.016 56.301 56.287 0.049 0.000 1.003 61 K CB -0.337 32.184 32.500 0.035 0.000 0.793 61 K HN 0.401 nan 8.250 nan 0.000 0.494 62 L N 3.181 124.479 121.223 0.124 0.000 2.418 62 L HA 0.292 4.622 4.340 -0.017 0.000 0.265 62 L C -2.017 174.990 176.870 0.228 0.000 1.143 62 L CA -2.546 52.375 54.840 0.135 0.000 0.809 62 L CB 0.290 42.411 42.059 0.104 0.000 1.124 62 L HN 0.029 nan 8.230 nan 0.000 0.456 63 P HA 0.108 nan 4.420 nan 0.000 0.275 63 P C -1.060 176.407 177.300 0.279 0.000 1.227 63 P CA 0.043 63.260 63.100 0.193 0.000 0.781 63 P CB 0.559 32.319 31.700 0.100 0.000 0.906 64 H N 1.677 120.767 119.070 0.033 0.000 2.525 64 H HA 0.320 4.866 4.556 -0.017 0.000 0.340 64 H C 1.252 176.608 175.328 0.046 0.000 1.168 64 H CA -0.850 55.224 56.048 0.044 0.000 1.247 64 H CB 2.180 31.971 29.762 0.049 0.000 1.568 64 H HN 0.378 nan 8.280 nan 0.000 0.536 65 I N -1.688 118.976 120.570 0.156 0.000 3.812 65 I HA 0.498 4.658 4.170 -0.017 0.000 0.292 65 I C 0.541 176.726 176.117 0.113 0.000 1.206 65 I CA 0.009 61.374 61.300 0.109 0.000 1.370 65 I CB 1.200 39.244 38.000 0.074 0.000 1.328 65 I HN 0.664 nan 8.210 nan 0.000 0.453 66 G N 0.899 109.783 108.800 0.139 0.000 2.312 66 G HA2 0.058 4.007 3.960 -0.017 0.000 0.322 66 G HA3 0.058 4.007 3.960 -0.017 0.000 0.322 66 G C -1.240 173.773 174.900 0.188 0.000 1.645 66 G CA -0.745 44.444 45.100 0.148 0.000 0.919 66 G HN 0.240 nan 8.290 nan 0.000 0.699 67 Y N 3.888 124.209 120.300 0.034 0.000 2.914 67 Y HA -0.143 4.396 4.550 -0.018 0.000 0.381 67 Y C 2.158 178.002 175.900 -0.094 0.000 1.223 67 Y CA 1.019 59.096 58.100 -0.038 0.000 1.612 67 Y CB 0.212 38.585 38.460 -0.145 0.000 1.092 67 Y HN 0.735 nan 8.280 nan 0.000 0.549 68 W N 4.859 126.083 121.300 -0.127 0.000 2.313 68 W HA -0.280 4.370 4.660 -0.016 0.000 0.293 68 W C 1.132 177.518 176.519 -0.221 0.000 1.216 68 W CA 1.534 58.798 57.345 -0.136 0.000 1.223 68 W CB -0.610 28.819 29.460 -0.053 0.000 1.138 68 W HN 0.614 nan 8.180 nan 0.000 0.535 69 K N 0.982 120.356 120.400 -1.711 0.000 2.505 69 K HA -0.054 4.255 4.320 -0.017 0.000 0.192 69 K C 0.994 177.284 176.600 -0.517 0.000 1.025 69 K CA 0.671 56.141 56.287 -1.361 0.000 1.086 69 K CB -0.049 31.230 32.500 -2.035 0.000 0.840 69 K HN 0.284 nan 8.250 nan 0.000 0.514 70 Q N 0.356 119.978 119.800 -0.297 0.000 1.985 70 Q HA 0.102 4.431 4.340 -0.017 0.000 0.199 70 Q C -0.987 175.007 176.000 -0.009 0.000 0.776 70 Q CA -0.396 55.375 55.803 -0.054 0.000 0.988 70 Q CB 0.538 29.321 28.738 0.074 0.000 1.224 70 Q HN 0.079 nan 8.270 nan 0.000 0.432 71 L N 2.476 123.687 121.223 -0.020 0.000 2.795 71 L HA -0.086 4.244 4.340 -0.017 0.000 0.290 71 L C 0.067 176.961 176.870 0.040 0.000 1.206 71 L CA 1.011 55.876 54.840 0.041 0.000 0.919 71 L CB 0.530 42.630 42.059 0.068 0.000 1.227 71 L HN 0.070 nan 8.230 nan 0.000 0.483 72 S N 2.559 118.289 115.700 0.049 0.000 2.548 72 S HA 0.274 4.733 4.470 -0.017 0.000 0.277 72 S C 1.357 175.979 174.600 0.036 0.000 1.315 72 S CA -0.132 58.092 58.200 0.041 0.000 1.050 72 S CB 0.867 64.094 63.200 0.045 0.000 0.918 72 S HN 0.922 nan 8.310 nan 0.000 0.497 73 S N 4.462 120.179 115.700 0.029 0.000 2.335 73 S HA -0.106 4.354 4.470 -0.017 0.000 0.216 73 S C 1.453 176.068 174.600 0.024 0.000 1.032 73 S CA 1.012 59.227 58.200 0.025 0.000 1.000 73 S CB -0.861 62.352 63.200 0.021 0.000 0.928 73 S HN 0.861 nan 8.310 nan 0.000 0.434 74 E N 1.661 121.875 120.200 0.023 0.000 2.085 74 E HA -0.056 4.284 4.350 -0.017 0.000 0.194 74 E C 2.342 178.957 176.600 0.025 0.000 0.994 74 E CA 0.845 57.258 56.400 0.022 0.000 0.801 74 E CB -0.797 28.915 29.700 0.020 0.000 0.743 74 E HN 0.686 nan 8.360 nan 0.000 0.453 75 G N 1.862 110.680 108.800 0.031 0.000 2.553 75 G HA2 -0.295 3.654 3.960 -0.017 0.000 0.218 75 G HA3 -0.295 3.654 3.960 -0.017 0.000 0.218 75 G C 1.581 176.502 174.900 0.034 0.000 1.195 75 G CA 1.192 46.315 45.100 0.038 0.000 0.779 75 G HN 0.120 nan 8.290 nan 0.000 0.577 76 I N 0.627 121.216 120.570 0.032 0.000 2.045 76 I HA -0.200 3.959 4.170 -0.017 0.000 0.233 76 I C 2.788 178.917 176.117 0.020 0.000 1.048 76 I CA 1.116 62.431 61.300 0.025 0.000 1.313 76 I CB -0.764 37.250 38.000 0.023 0.000 1.043 76 I HN 0.141 nan 8.210 nan 0.000 0.393 77 L N 1.022 122.255 121.223 0.018 0.000 2.125 77 L HA -0.373 3.957 4.340 -0.017 0.000 0.234 77 L C 2.710 179.588 176.870 0.013 0.000 1.110 77 L CA 2.326 57.175 54.840 0.014 0.000 0.832 77 L CB -1.486 40.582 42.059 0.014 0.000 0.922 77 L HN 0.489 nan 8.230 nan 0.000 0.449 78 S N -0.224 115.486 115.700 0.016 0.000 2.465 78 S HA -0.107 4.353 4.470 -0.017 0.000 0.241 78 S C 1.601 176.210 174.600 0.015 0.000 1.000 78 S CA 0.983 59.192 58.200 0.015 0.000 0.964 78 S CB -0.701 62.510 63.200 0.018 0.000 0.763 78 S HN 0.471 nan 8.310 nan 0.000 0.512 79 L N 0.607 121.839 121.223 0.016 0.000 2.645 79 L HA 0.263 4.593 4.340 -0.017 0.000 0.235 79 L C 0.303 177.179 176.870 0.009 0.000 1.150 79 L CA -0.384 54.465 54.840 0.015 0.000 0.911 79 L CB -0.510 41.559 42.059 0.017 0.000 1.077 79 L HN 0.108 nan 8.230 nan 0.000 0.438 80 R N -0.586 119.918 120.500 0.007 0.000 3.188 80 R HA -0.131 4.199 4.340 -0.017 0.000 0.247 80 R C -2.399 173.901 176.300 0.000 0.000 0.918 80 R CA 0.168 56.270 56.100 0.004 0.000 0.629 80 R CB -2.046 28.255 30.300 0.003 0.000 1.087 80 R HN 0.256 nan 8.270 nan 0.000 0.462 81 P HA 0.188 nan 4.420 nan 0.000 0.293 81 P C -0.086 177.210 177.300 -0.007 0.000 1.313 81 P CA -0.370 62.727 63.100 -0.005 0.000 0.787 81 P CB 0.955 32.653 31.700 -0.004 0.000 0.910 82 D N 1.633 122.026 120.400 -0.011 0.000 2.084 82 D HA -0.078 4.551 4.640 -0.017 0.000 0.196 82 D C 0.664 176.955 176.300 -0.015 0.000 0.985 82 D CA 1.713 55.705 54.000 -0.013 0.000 0.826 82 D CB 0.045 40.835 40.800 -0.016 0.000 0.978 82 D HN 0.450 nan 8.370 nan 0.000 0.456 83 S N -0.997 114.691 115.700 -0.019 0.000 2.569 83 S HA 0.671 5.131 4.470 -0.017 0.000 0.280 83 S C -0.938 173.645 174.600 -0.028 0.000 1.111 83 S CA -1.032 57.154 58.200 -0.023 0.000 0.887 83 S CB 2.505 65.689 63.200 -0.028 0.000 1.095 83 S HN -0.130 nan 8.310 nan 0.000 0.476 84 V N 2.475 122.371 119.914 -0.030 0.000 2.444 84 V HA 0.494 4.604 4.120 -0.017 0.000 0.294 84 V C -0.825 175.234 176.094 -0.059 0.000 1.022 84 V CA -0.563 61.714 62.300 -0.038 0.000 0.850 84 V CB 1.230 33.039 31.823 -0.023 0.000 0.992 84 V HN 0.897 nan 8.190 nan 0.000 0.426 85 I N 4.605 125.121 120.570 -0.090 0.000 2.362 85 I HA 0.683 4.843 4.170 -0.017 0.000 0.289 85 I C 0.160 176.144 176.117 -0.222 0.000 0.994 85 I CA 0.160 61.376 61.300 -0.139 0.000 1.158 85 I CB 1.921 39.833 38.000 -0.147 0.000 1.315 85 I HN 0.715 nan 8.210 nan 0.000 0.451 86 T N 3.850 118.248 114.554 -0.259 0.000 2.648 86 T HA 0.397 4.737 4.350 -0.017 0.000 0.304 86 T C -1.453 173.020 174.700 -0.379 0.000 1.312 86 T CA -0.554 61.301 62.100 -0.408 0.000 1.023 86 T CB 0.499 69.255 68.868 -0.187 0.000 1.612 86 T HN 0.435 nan 8.240 nan 0.000 0.487 87 W N 1.105 122.297 121.300 -0.180 0.000 1.992 87 W HA 0.361 5.012 4.660 -0.014 0.000 0.360 87 W C 2.018 178.498 176.519 -0.065 0.000 1.369 87 W CA -0.462 56.761 57.345 -0.204 0.000 1.403 87 W CB 0.385 29.564 29.460 -0.467 0.000 1.215 87 W HN 0.707 nan 8.180 nan 0.000 0.643 88 Q N 0.425 120.382 119.800 0.262 0.000 2.134 88 Q HA -0.131 4.198 4.340 -0.017 0.000 0.195 88 Q C 1.185 177.292 176.000 0.179 0.000 0.958 88 Q CA 0.922 56.823 55.803 0.162 0.000 0.840 88 Q CB -0.274 28.533 28.738 0.115 0.000 0.918 88 Q HN 0.522 nan 8.270 nan 0.000 0.467 89 D N 1.080 121.604 120.400 0.206 0.000 2.652 89 D HA 0.122 4.751 4.640 -0.017 0.000 0.247 89 D C 0.313 176.850 176.300 0.395 0.000 1.232 89 D CA 0.037 54.179 54.000 0.237 0.000 0.863 89 D CB -0.199 40.723 40.800 0.204 0.000 1.023 89 D HN 0.082 nan 8.370 nan 0.000 0.474 90 A N 0.082 123.123 122.820 0.367 0.000 2.227 90 A HA 0.601 4.910 4.320 -0.017 0.000 0.279 90 A C 0.965 178.657 177.584 0.179 0.000 1.367 90 A CA 0.357 52.638 52.037 0.407 0.000 0.824 90 A CB -0.370 18.797 19.000 0.278 0.000 1.214 90 A HN 0.762 nan 8.150 nan 0.000 0.514 91 G N -3.350 105.505 108.800 0.091 0.000 2.352 91 G HA2 0.419 4.369 3.960 -0.017 0.000 0.305 91 G HA3 0.419 4.369 3.960 -0.017 0.000 0.305 91 G C -3.559 171.325 174.900 -0.026 0.000 1.537 91 G CA -0.579 44.527 45.100 0.010 0.000 0.959 91 G HN 0.547 nan 8.290 nan 0.000 0.668 92 P HA 0.106 nan 4.420 nan 0.000 0.266 92 P C 0.804 178.116 177.300 0.019 0.000 1.193 92 P CA 0.050 63.151 63.100 0.001 0.000 0.770 92 P CB 0.932 32.634 31.700 0.004 0.000 0.836 93 Q N 3.369 123.182 119.800 0.021 0.000 1.956 93 Q HA -0.221 4.108 4.340 -0.017 0.000 0.208 93 Q C 1.538 177.554 176.000 0.027 0.000 0.998 93 Q CA 2.336 58.157 55.803 0.029 0.000 0.855 93 Q CB -1.272 27.481 28.738 0.025 0.000 0.928 93 Q HN 0.349 nan 8.270 nan 0.000 0.418 94 I N -0.107 120.476 120.570 0.021 0.000 2.143 94 I HA -0.315 3.845 4.170 -0.017 0.000 0.245 94 I C 2.314 178.443 176.117 0.021 0.000 1.068 94 I CA 1.261 62.572 61.300 0.019 0.000 1.326 94 I CB -1.058 36.951 38.000 0.015 0.000 1.028 94 I HN 0.100 nan 8.210 nan 0.000 0.412 95 V N 0.479 120.407 119.914 0.022 0.000 2.380 95 V HA -0.294 3.815 4.120 -0.017 0.000 0.251 95 V C 2.427 178.538 176.094 0.029 0.000 1.063 95 V CA 1.884 64.198 62.300 0.024 0.000 1.055 95 V CB -0.746 31.092 31.823 0.026 0.000 0.657 95 V HN 0.419 nan 8.190 nan 0.000 0.455 96 L N -0.327 120.916 121.223 0.034 0.000 2.027 96 L HA -0.163 4.167 4.340 -0.017 0.000 0.206 96 L C 2.341 179.229 176.870 0.030 0.000 1.074 96 L CA 1.668 56.531 54.840 0.039 0.000 0.745 96 L CB -0.783 41.306 42.059 0.050 0.000 0.898 96 L HN 0.309 nan 8.230 nan 0.000 0.433 97 D N -0.395 120.020 120.400 0.026 0.000 2.183 97 D HA -0.146 4.483 4.640 -0.017 0.000 0.203 97 D C 2.360 178.671 176.300 0.018 0.000 0.969 97 D CA 0.835 54.848 54.000 0.021 0.000 0.842 97 D CB -0.067 40.745 40.800 0.020 0.000 0.957 97 D HN 0.352 nan 8.370 nan 0.000 0.484 98 Q N 0.181 119.992 119.800 0.018 0.000 2.050 98 Q HA -0.105 4.224 4.340 -0.017 0.000 0.202 98 Q C 2.375 178.384 176.000 0.015 0.000 0.980 98 Q CA 0.671 56.483 55.803 0.016 0.000 0.840 98 Q CB -0.167 28.580 28.738 0.016 0.000 0.898 98 Q HN 0.297 nan 8.270 nan 0.000 0.424 99 L N 0.594 121.827 121.223 0.018 0.000 2.042 99 L HA -0.239 4.091 4.340 -0.017 0.000 0.210 99 L C 2.487 179.365 176.870 0.013 0.000 1.076 99 L CA 1.359 56.209 54.840 0.016 0.000 0.749 99 L CB -0.076 41.994 42.059 0.019 0.000 0.893 99 L HN 0.190 nan 8.230 nan 0.000 0.432 100 R N -0.412 120.096 120.500 0.014 0.000 2.073 100 R HA -0.124 4.205 4.340 -0.017 0.000 0.234 100 R C 2.224 178.530 176.300 0.010 0.000 1.134 100 R CA 1.263 57.370 56.100 0.012 0.000 0.952 100 R CB -0.568 29.740 30.300 0.014 0.000 0.850 100 R HN 0.429 nan 8.270 nan 0.000 0.433 101 A N 0.978 123.805 122.820 0.011 0.000 2.194 101 A HA -0.155 4.155 4.320 -0.017 0.000 0.220 101 A C 1.606 179.195 177.584 0.008 0.000 1.162 101 A CA 1.168 53.210 52.037 0.010 0.000 0.674 101 A CB -0.150 18.856 19.000 0.010 0.000 0.789 101 A HN 0.215 nan 8.150 nan 0.000 0.470 102 Q N -0.389 119.416 119.800 0.008 0.000 2.322 102 Q HA 0.037 4.366 4.340 -0.017 0.000 0.203 102 Q C -0.344 175.659 176.000 0.005 0.000 0.923 102 Q CA 0.163 55.970 55.803 0.007 0.000 0.949 102 Q CB 0.202 28.945 28.738 0.008 0.000 1.039 102 Q HN 0.578 nan 8.270 nan 0.000 0.496 103 K N -0.683 119.720 120.400 0.005 0.000 3.162 103 K HA -0.116 4.193 4.320 -0.017 0.000 0.268 103 K C -0.692 175.909 176.600 0.002 0.000 1.062 103 K CA 0.254 56.543 56.287 0.003 0.000 0.769 103 K CB -2.769 29.732 32.500 0.003 0.000 1.274 103 K HN 0.019 nan 8.250 nan 0.000 0.478 104 V N 0.621 120.537 119.914 0.002 0.000 2.483 104 V HA 0.214 4.323 4.120 -0.017 0.000 0.295 104 V C 1.039 177.132 176.094 -0.002 0.000 1.035 104 V CA -0.863 61.437 62.300 0.000 0.000 0.896 104 V CB 1.839 33.663 31.823 0.002 0.000 0.986 104 V HN 0.357 nan 8.190 nan 0.000 0.447 105 N N 3.181 121.877 118.700 -0.005 0.000 2.410 105 N HA 0.174 4.903 4.740 -0.017 0.000 0.281 105 N C -0.659 174.845 175.510 -0.011 0.000 1.241 105 N CA -0.302 52.743 53.050 -0.008 0.000 0.998 105 N CB 0.400 38.880 38.487 -0.011 0.000 1.376 105 N HN 0.506 nan 8.380 nan 0.000 0.490 106 V N 3.718 123.627 119.914 -0.008 0.000 2.439 106 V HA 0.334 4.444 4.120 -0.017 0.000 0.282 106 V C 0.151 176.237 176.094 -0.015 0.000 1.039 106 V CA -0.600 61.694 62.300 -0.011 0.000 0.913 106 V CB 1.588 33.410 31.823 -0.001 0.000 0.983 106 V HN 0.219 nan 8.190 nan 0.000 0.460 107 V N 4.120 124.017 119.914 -0.027 0.000 2.577 107 V HA 0.687 4.797 4.120 -0.017 0.000 0.303 107 V C 0.025 176.091 176.094 -0.045 0.000 1.042 107 V CA -0.394 61.887 62.300 -0.032 0.000 0.872 107 V CB 2.177 33.975 31.823 -0.042 0.000 0.998 107 V HN 1.047 nan 8.190 nan 0.000 0.423 108 T N 2.714 117.253 114.554 -0.025 0.000 2.916 108 T HA 0.920 5.260 4.350 -0.017 0.000 0.292 108 T C -1.125 173.580 174.700 0.008 0.000 1.055 108 T CA -0.789 61.300 62.100 -0.019 0.000 1.009 108 T CB 2.101 70.983 68.868 0.023 0.000 1.118 108 T HN 0.220 nan 8.240 nan 0.000 0.497 109 L N 0.913 122.163 121.223 0.044 0.000 2.393 109 L HA 0.655 4.985 4.340 -0.017 0.000 0.260 109 L C -2.784 174.236 176.870 0.250 0.000 1.002 109 L CA -2.288 52.622 54.840 0.117 0.000 0.818 109 L CB 1.917 44.034 42.059 0.097 0.000 1.369 109 L HN 0.464 nan 8.230 nan 0.000 0.412 110 P HA 0.288 nan 4.420 nan 0.000 0.276 110 P C 0.012 177.344 177.300 0.052 0.000 1.243 110 P CA -0.319 62.846 63.100 0.109 0.000 0.768 110 P CB 0.910 32.638 31.700 0.047 0.000 0.856 111 R N 2.839 123.226 120.500 -0.189 0.000 2.161 111 R HA 0.068 4.397 4.340 -0.017 0.000 0.213 111 R C 0.272 176.286 176.300 -0.476 0.000 1.055 111 R CA 0.767 56.383 56.100 -0.808 0.000 0.996 111 R CB 0.197 29.717 30.300 -1.300 0.000 0.901 111 R HN 0.404 nan 8.270 nan 0.000 0.456 112 V N -0.597 119.171 119.914 -0.244 0.000 2.960 112 V HA 0.589 4.699 4.120 -0.017 0.000 0.315 112 V C -2.459 173.583 176.094 -0.088 0.000 1.087 112 V CA -2.541 59.667 62.300 -0.153 0.000 0.982 112 V CB 1.623 33.383 31.823 -0.106 0.000 1.039 112 V HN 0.008 nan 8.190 nan 0.000 0.437 113 P HA 0.359 nan 4.420 nan 0.000 0.276 113 P C -0.474 176.768 177.300 -0.097 0.000 1.252 113 P CA -0.252 62.803 63.100 -0.076 0.000 0.802 113 P CB 1.332 32.999 31.700 -0.055 0.000 1.035 114 A N 1.627 124.389 122.820 -0.096 0.000 2.807 114 A HA 0.509 4.818 4.320 -0.017 0.000 0.307 114 A C 0.567 178.092 177.584 -0.098 0.000 1.532 114 A CA -0.024 51.951 52.037 -0.103 0.000 1.215 114 A CB -1.261 17.685 19.000 -0.091 0.000 1.127 114 A HN 0.644 nan 8.150 nan 0.000 0.543 115 T N -1.545 112.943 114.554 -0.110 0.000 2.864 115 T HA 0.519 4.859 4.350 -0.017 0.000 0.299 115 T C 0.847 175.428 174.700 -0.199 0.000 1.166 115 T CA -0.736 61.286 62.100 -0.129 0.000 1.007 115 T CB 0.793 69.597 68.868 -0.106 0.000 1.219 115 T HN 0.123 nan 8.240 nan 0.000 0.506 116 L N 0.402 121.460 121.223 -0.275 0.000 2.083 116 L HA -0.051 4.279 4.340 -0.017 0.000 0.209 116 L C 2.938 179.402 176.870 -0.678 0.000 1.083 116 L CA 1.719 56.222 54.840 -0.561 0.000 0.752 116 L CB -0.418 41.297 42.059 -0.573 0.000 0.899 116 L HN 0.908 nan 8.230 nan 0.000 0.433 117 E N -0.144 119.855 120.200 -0.335 0.000 2.038 117 E HA -0.337 4.002 4.350 -0.017 0.000 0.195 117 E C 2.161 178.710 176.600 -0.086 0.000 1.000 117 E CA 1.758 58.067 56.400 -0.152 0.000 0.803 117 E CB 0.028 29.694 29.700 -0.057 0.000 0.750 117 E HN 0.289 nan 8.360 nan 0.000 0.448 118 Q N 0.543 120.291 119.800 -0.087 0.000 2.084 118 Q HA -0.188 4.141 4.340 -0.017 0.000 0.202 118 Q C 2.099 178.094 176.000 -0.009 0.000 0.978 118 Q CA 2.052 57.835 55.803 -0.033 0.000 0.844 118 Q CB -0.344 28.367 28.738 -0.046 0.000 0.898 118 Q HN 0.405 nan 8.270 nan 0.000 0.426 119 M N -1.194 118.363 119.600 -0.072 0.000 2.080 119 M HA -0.243 4.226 4.480 -0.017 0.000 0.260 119 M C 1.548 177.924 176.300 0.126 0.000 1.068 119 M CA 1.764 57.060 55.300 -0.008 0.000 1.109 119 M CB -0.277 32.266 32.600 -0.094 0.000 1.342 119 M HN 0.412 nan 8.290 nan 0.000 0.405 120 Y N -0.089 120.223 120.300 0.020 0.000 2.145 120 Y HA -0.228 4.312 4.550 -0.017 0.000 0.286 120 Y C 2.682 178.592 175.900 0.017 0.000 1.145 120 Y CA 0.467 58.577 58.100 0.016 0.000 1.148 120 Y CB -0.505 37.961 38.460 0.009 0.000 0.981 120 Y HN 0.455 nan 8.280 nan 0.000 0.507 121 A N 1.020 123.950 122.820 0.183 0.000 1.865 121 A HA -0.253 4.057 4.320 -0.017 0.000 0.217 121 A C 1.925 179.563 177.584 0.090 0.000 1.191 121 A CA 2.081 54.182 52.037 0.107 0.000 0.623 121 A CB -0.804 18.239 19.000 0.073 0.000 0.826 121 A HN 0.445 nan 8.150 nan 0.000 0.444 122 N N 0.166 118.924 118.700 0.097 0.000 2.104 122 N HA -0.127 4.603 4.740 -0.017 0.000 0.190 122 N C 1.653 177.207 175.510 0.074 0.000 1.024 122 N CA 1.652 54.757 53.050 0.091 0.000 0.853 122 N CB -0.536 38.028 38.487 0.129 0.000 1.008 122 N HN 0.597 nan 8.380 nan 0.000 0.424 123 I N 1.067 121.696 120.570 0.097 0.000 2.208 123 I HA -0.247 3.912 4.170 -0.017 0.000 0.245 123 I C 2.356 178.499 176.117 0.042 0.000 1.097 123 I CA 1.071 62.415 61.300 0.074 0.000 1.363 123 I CB -0.128 37.931 38.000 0.099 0.000 1.051 123 I HN 0.102 nan 8.210 nan 0.000 0.413 124 R N 0.140 120.667 120.500 0.046 0.000 2.066 124 R HA -0.201 4.129 4.340 -0.017 0.000 0.232 124 R C 2.319 178.628 176.300 0.016 0.000 1.131 124 R CA 1.343 57.456 56.100 0.023 0.000 0.955 124 R CB -0.432 29.883 30.300 0.025 0.000 0.851 124 R HN 0.451 nan 8.270 nan 0.000 0.432 125 Q N 1.052 120.866 119.800 0.022 0.000 2.030 125 Q HA -0.190 4.140 4.340 -0.017 0.000 0.204 125 Q C 2.200 178.199 176.000 -0.003 0.000 0.986 125 Q CA 1.550 57.359 55.803 0.011 0.000 0.843 125 Q CB -0.086 28.662 28.738 0.017 0.000 0.904 125 Q HN 0.327 nan 8.270 nan 0.000 0.420 126 L N 0.115 121.335 121.223 -0.005 0.000 1.989 126 L HA -0.228 4.102 4.340 -0.017 0.000 0.211 126 L C 2.585 179.444 176.870 -0.019 0.000 1.071 126 L CA 1.275 56.102 54.840 -0.022 0.000 0.749 126 L CB -0.734 41.310 42.059 -0.024 0.000 0.890 126 L HN 0.308 nan 8.230 nan 0.000 0.431 127 A N -0.547 122.267 122.820 -0.010 0.000 2.076 127 A HA -0.252 4.058 4.320 -0.017 0.000 0.220 127 A C 2.360 179.935 177.584 -0.015 0.000 1.160 127 A CA 1.980 54.009 52.037 -0.013 0.000 0.653 127 A CB -0.428 18.567 19.000 -0.008 0.000 0.801 127 A HN 0.399 nan 8.150 nan 0.000 0.455 128 K N -1.117 119.276 120.400 -0.012 0.000 1.995 128 K HA -0.071 4.238 4.320 -0.017 0.000 0.207 128 K C 2.071 178.661 176.600 -0.016 0.000 1.041 128 K CA 1.566 57.846 56.287 -0.012 0.000 0.942 128 K CB -0.379 32.117 32.500 -0.006 0.000 0.731 128 K HN 0.350 nan 8.250 nan 0.000 0.439 129 T N 2.346 116.889 114.554 -0.018 0.000 2.699 129 T HA -0.147 4.192 4.350 -0.017 0.000 0.268 129 T C 1.625 176.309 174.700 -0.028 0.000 1.036 129 T CA 1.456 63.542 62.100 -0.023 0.000 1.147 129 T CB -0.154 68.698 68.868 -0.028 0.000 0.862 129 T HN 0.199 nan 8.240 nan 0.000 0.446 130 L N 0.554 121.758 121.223 -0.032 0.000 2.610 130 L HA 0.103 4.433 4.340 -0.017 0.000 0.232 130 L C 0.452 177.302 176.870 -0.033 0.000 1.149 130 L CA 0.262 55.079 54.840 -0.038 0.000 0.872 130 L CB -0.747 41.286 42.059 -0.044 0.000 0.992 130 L HN 0.379 nan 8.230 nan 0.000 0.447 131 Q N 0.377 120.161 119.800 -0.026 0.000 2.454 131 Q HA -0.153 4.177 4.340 -0.017 0.000 0.341 131 Q C -0.313 175.673 176.000 -0.024 0.000 1.437 131 Q CA 0.492 56.282 55.803 -0.023 0.000 0.935 131 Q CB -1.355 27.370 28.738 -0.022 0.000 1.164 131 Q HN 0.451 nan 8.270 nan 0.000 0.373 132 V N -4.605 115.296 119.914 -0.023 0.000 2.786 132 V HA 0.208 4.318 4.120 -0.017 0.000 0.326 132 V C -2.186 173.896 176.094 -0.019 0.000 1.185 132 V CA -1.222 61.065 62.300 -0.022 0.000 1.355 132 V CB 0.926 32.733 31.823 -0.027 0.000 1.275 132 V HN -0.000 nan 8.190 nan 0.000 0.611 133 P HA -0.211 nan 4.420 nan 0.000 0.217 133 P C 1.781 179.070 177.300 -0.019 0.000 1.162 133 P CA 2.261 65.351 63.100 -0.016 0.000 0.901 133 P CB 0.319 32.010 31.700 -0.015 0.000 0.793 134 E N -0.635 119.554 120.200 -0.018 0.000 2.049 134 E HA -0.268 4.071 4.350 -0.017 0.000 0.198 134 E C 2.092 178.681 176.600 -0.020 0.000 1.007 134 E CA 1.580 57.968 56.400 -0.019 0.000 0.809 134 E CB -0.521 29.169 29.700 -0.017 0.000 0.749 134 E HN 0.290 nan 8.360 nan 0.000 0.450 135 Q N -0.153 119.637 119.800 -0.017 0.000 2.077 135 Q HA -0.147 4.182 4.340 -0.017 0.000 0.206 135 Q C 2.165 178.157 176.000 -0.013 0.000 0.989 135 Q CA 1.741 57.536 55.803 -0.013 0.000 0.853 135 Q CB -0.992 27.739 28.738 -0.012 0.000 0.907 135 Q HN 0.417 nan 8.270 nan 0.000 0.418 136 G N 0.862 109.654 108.800 -0.014 0.000 2.514 136 G HA2 -0.306 3.644 3.960 -0.017 0.000 0.217 136 G HA3 -0.306 3.644 3.960 -0.017 0.000 0.217 136 G C 0.952 175.831 174.900 -0.034 0.000 1.198 136 G CA 1.231 46.322 45.100 -0.014 0.000 0.780 136 G HN 0.300 nan 8.290 nan 0.000 0.565 137 D N 1.026 121.401 120.400 -0.042 0.000 2.178 137 D HA -0.022 4.607 4.640 -0.017 0.000 0.201 137 D C 2.758 179.017 176.300 -0.068 0.000 0.980 137 D CA 1.158 55.118 54.000 -0.065 0.000 0.842 137 D CB -0.442 40.326 40.800 -0.054 0.000 0.948 137 D HN 0.335 nan 8.370 nan 0.000 0.472 138 A N 0.687 123.480 122.820 -0.044 0.000 1.930 138 A HA -0.107 4.202 4.320 -0.017 0.000 0.217 138 A C 2.111 179.673 177.584 -0.037 0.000 1.175 138 A CA 0.757 52.772 52.037 -0.037 0.000 0.627 138 A CB -0.498 18.488 19.000 -0.022 0.000 0.815 138 A HN 0.209 nan 8.150 nan 0.000 0.443 139 L N -0.072 121.133 121.223 -0.030 0.000 2.005 139 L HA -0.066 4.263 4.340 -0.017 0.000 0.207 139 L C 2.399 179.242 176.870 -0.045 0.000 1.072 139 L CA 1.865 56.697 54.840 -0.014 0.000 0.744 139 L CB -0.712 41.353 42.059 0.010 0.000 0.895 139 L HN 0.144 nan 8.230 nan 0.000 0.433 140 V N -0.309 119.540 119.914 -0.108 0.000 2.324 140 V HA -0.353 3.756 4.120 -0.017 0.000 0.250 140 V C 2.479 178.410 176.094 -0.272 0.000 1.060 140 V CA 2.334 64.463 62.300 -0.285 0.000 1.042 140 V CB -1.293 30.277 31.823 -0.423 0.000 0.650 140 V HN 0.576 nan 8.190 nan 0.000 0.450 141 T N -0.738 113.712 114.554 -0.172 0.000 2.674 141 T HA -0.274 4.066 4.350 -0.017 0.000 0.265 141 T C 1.935 176.595 174.700 -0.067 0.000 1.039 141 T CA 1.798 63.827 62.100 -0.119 0.000 1.150 141 T CB -0.301 68.518 68.868 -0.081 0.000 0.864 141 T HN 0.526 nan 8.240 nan 0.000 0.427 142 Q N 0.299 120.074 119.800 -0.042 0.000 2.077 142 Q HA -0.073 4.256 4.340 -0.017 0.000 0.206 142 Q C 2.370 178.372 176.000 0.004 0.000 0.989 142 Q CA 1.506 57.301 55.803 -0.013 0.000 0.853 142 Q CB -0.446 28.291 28.738 -0.000 0.000 0.907 142 Q HN 0.524 nan 8.270 nan 0.000 0.418 143 I N 0.517 121.097 120.570 0.017 0.000 2.113 143 I HA -0.311 3.849 4.170 -0.017 0.000 0.238 143 I C 2.214 178.379 176.117 0.081 0.000 1.070 143 I CA 1.281 62.621 61.300 0.067 0.000 1.332 143 I CB -0.438 37.646 38.000 0.140 0.000 1.044 143 I HN 0.274 nan 8.210 nan 0.000 0.402 144 N N 0.850 119.595 118.700 0.074 0.000 2.037 144 N HA -0.311 4.418 4.740 -0.017 0.000 0.196 144 N C 1.893 177.429 175.510 0.043 0.000 1.034 144 N CA 1.930 55.038 53.050 0.097 0.000 0.861 144 N CB -0.230 38.261 38.487 0.007 0.000 1.039 144 N HN 0.290 nan 8.380 nan 0.000 0.427 145 Q N -0.357 119.448 119.800 0.008 0.000 2.077 145 Q HA -0.215 4.114 4.340 -0.017 0.000 0.206 145 Q C 1.984 177.985 176.000 0.001 0.000 0.989 145 Q CA 1.510 57.313 55.803 -0.001 0.000 0.853 145 Q CB 0.007 28.739 28.738 -0.010 0.000 0.907 145 Q HN 0.339 nan 8.270 nan 0.000 0.418 146 R N 0.004 120.508 120.500 0.007 0.000 2.073 146 R HA -0.116 4.213 4.340 -0.017 0.000 0.234 146 R C 2.415 178.712 176.300 -0.005 0.000 1.134 146 R CA 1.184 57.284 56.100 0.001 0.000 0.952 146 R CB -0.766 29.540 30.300 0.010 0.000 0.850 146 R HN 0.384 nan 8.270 nan 0.000 0.433 147 L N 0.489 121.721 121.223 0.014 0.000 2.056 147 L HA -0.152 4.178 4.340 -0.017 0.000 0.207 147 L C 2.482 179.348 176.870 -0.007 0.000 1.078 147 L CA 1.131 55.976 54.840 0.008 0.000 0.749 147 L CB -0.424 41.658 42.059 0.039 0.000 0.901 147 L HN 0.080 nan 8.230 nan 0.000 0.433 148 E N 0.541 120.743 120.200 0.004 0.000 2.118 148 E HA -0.243 4.097 4.350 -0.017 0.000 0.195 148 E C 2.210 178.790 176.600 -0.033 0.000 0.992 148 E CA 1.237 57.633 56.400 -0.007 0.000 0.804 148 E CB -0.080 29.622 29.700 0.003 0.000 0.741 148 E HN 0.182 nan 8.360 nan 0.000 0.458 149 R N -0.647 119.829 120.500 -0.038 0.000 2.120 149 R HA -0.068 4.262 4.340 -0.017 0.000 0.234 149 R C 2.050 178.288 176.300 -0.103 0.000 1.123 149 R CA 1.214 57.279 56.100 -0.058 0.000 0.975 149 R CB -0.090 30.182 30.300 -0.046 0.000 0.866 149 R HN 0.097 nan 8.270 nan 0.000 0.446 150 V N 0.867 120.707 119.914 -0.124 0.000 2.548 150 V HA -0.189 3.920 4.120 -0.017 0.000 0.249 150 V C 2.163 178.129 176.094 -0.213 0.000 1.055 150 V CA 1.385 63.542 62.300 -0.237 0.000 1.065 150 V CB -0.286 31.413 31.823 -0.207 0.000 0.681 150 V HN 0.367 nan 8.190 nan 0.000 0.462 151 Q N -0.115 119.619 119.800 -0.110 0.000 2.124 151 Q HA -0.226 4.104 4.340 -0.017 0.000 0.202 151 Q C 2.212 178.161 176.000 -0.086 0.000 0.977 151 Q CA 1.595 57.353 55.803 -0.074 0.000 0.850 151 Q CB -0.353 28.362 28.738 -0.038 0.000 0.901 151 Q HN 0.700 nan 8.270 nan 0.000 0.429 152 Q N 0.186 119.932 119.800 -0.089 0.000 2.046 152 Q HA -0.076 4.253 4.340 -0.017 0.000 0.200 152 Q C 1.831 177.767 176.000 -0.107 0.000 0.975 152 Q CA 0.943 56.697 55.803 -0.082 0.000 0.836 152 Q CB -0.005 28.693 28.738 -0.066 0.000 0.896 152 Q HN 0.396 nan 8.270 nan 0.000 0.428 153 N N 0.109 118.723 118.700 -0.144 0.000 2.244 153 N HA -0.114 4.616 4.740 -0.017 0.000 0.183 153 N C 1.857 177.263 175.510 -0.173 0.000 1.016 153 N CA 0.785 53.743 53.050 -0.155 0.000 0.866 153 N CB -0.188 38.180 38.487 -0.197 0.000 0.980 153 N HN 0.041 nan 8.380 nan 0.000 0.430 154 V N 1.807 121.607 119.914 -0.190 0.000 2.324 154 V HA -0.256 3.854 4.120 -0.017 0.000 0.250 154 V C 2.434 178.395 176.094 -0.221 0.000 1.060 154 V CA 1.979 64.174 62.300 -0.176 0.000 1.042 154 V CB -0.881 30.897 31.823 -0.075 0.000 0.650 154 V HN 0.313 nan 8.190 nan 0.000 0.450 155 A N -0.351 122.383 122.820 -0.144 0.000 1.930 155 A HA -0.055 4.254 4.320 -0.017 0.000 0.217 155 A C 2.419 179.919 177.584 -0.139 0.000 1.175 155 A CA 1.793 53.759 52.037 -0.118 0.000 0.627 155 A CB -0.712 18.242 19.000 -0.077 0.000 0.815 155 A HN 0.594 nan 8.150 nan 0.000 0.443 156 A N -0.197 122.535 122.820 -0.147 0.000 1.978 156 A HA -0.087 4.222 4.320 -0.017 0.000 0.220 156 A C 1.251 178.721 177.584 -0.190 0.000 1.170 156 A CA 1.103 53.058 52.037 -0.135 0.000 0.636 156 A CB -0.302 18.631 19.000 -0.112 0.000 0.810 156 A HN 0.369 nan 8.150 nan 0.000 0.448 157 K N 0.189 120.389 120.400 -0.333 0.000 2.258 157 K HA 0.214 4.523 4.320 -0.017 0.000 0.264 157 K C 0.548 176.992 176.600 -0.259 0.000 1.007 157 K CA 0.120 56.118 56.287 -0.482 0.000 0.941 157 K CB 0.628 32.405 32.500 -1.206 0.000 0.966 157 K HN 0.419 nan 8.250 nan 0.000 0.480 158 K N 0.638 120.951 120.400 -0.146 0.000 2.157 158 K HA 0.133 4.442 4.320 -0.017 0.000 0.207 158 K C 0.586 177.201 176.600 0.025 0.000 1.030 158 K CA 0.380 56.642 56.287 -0.041 0.000 0.965 158 K CB 0.091 32.589 32.500 -0.005 0.000 0.877 158 K HN 0.598 nan 8.250 nan 0.000 0.460 159 A N 3.019 125.904 122.820 0.107 0.000 2.328 159 A HA 0.377 4.686 4.320 -0.017 0.000 0.284 159 A C -2.379 175.369 177.584 0.273 0.000 1.160 159 A CA -1.375 50.758 52.037 0.160 0.000 0.818 159 A CB -0.004 19.085 19.000 0.149 0.000 1.087 159 A HN 0.016 nan 8.150 nan 0.000 0.504 160 P HA 0.347 nan 4.420 nan 0.000 0.271 160 P C -0.953 176.467 177.300 0.200 0.000 1.233 160 P CA -0.183 63.057 63.100 0.235 0.000 0.789 160 P CB 0.640 32.420 31.700 0.133 0.000 0.951 161 V N 1.401 121.407 119.914 0.153 0.000 2.524 161 V HA 0.228 4.337 4.120 -0.017 0.000 0.297 161 V C -0.314 175.773 176.094 -0.012 0.000 1.035 161 V CA -0.815 61.482 62.300 -0.004 0.000 0.867 161 V CB 1.664 33.346 31.823 -0.234 0.000 1.004 161 V HN 0.359 nan 8.190 nan 0.000 0.426 162 K N 3.719 124.114 120.400 -0.008 0.000 2.349 162 K HA 0.693 5.002 4.320 -0.017 0.000 0.289 162 K C 0.141 176.731 176.600 -0.018 0.000 1.064 162 K CA 0.424 56.712 56.287 0.001 0.000 0.947 162 K CB 1.011 33.518 32.500 0.013 0.000 1.007 162 K HN 0.909 nan 8.250 nan 0.000 0.478 163 A N 3.117 125.930 122.820 -0.012 0.000 2.387 163 A HA 0.887 5.197 4.320 -0.017 0.000 0.303 163 A C -1.134 176.455 177.584 0.008 0.000 1.145 163 A CA -0.831 51.198 52.037 -0.013 0.000 0.801 163 A CB 1.413 20.397 19.000 -0.027 0.000 1.342 163 A HN 0.706 nan 8.150 nan 0.000 0.440 164 M N 0.606 120.219 119.600 0.022 0.000 2.470 164 M HA 0.683 5.153 4.480 -0.017 0.000 0.285 164 M C -2.392 173.965 176.300 0.095 0.000 1.213 164 M CA -0.535 54.780 55.300 0.025 0.000 0.901 164 M CB 1.910 34.494 32.600 -0.026 0.000 1.718 164 M HN 0.775 nan 8.290 nan 0.000 0.469 165 F N 5.293 125.210 119.950 -0.055 0.000 2.493 165 F HA 0.722 5.239 4.527 -0.017 0.000 0.329 165 F C -1.813 173.993 175.800 0.010 0.000 1.126 165 F CA -0.720 57.272 58.000 -0.013 0.000 0.937 165 F CB 1.153 40.157 39.000 0.006 0.000 1.146 165 F HN 0.463 nan 8.300 nan 0.000 0.442 166 I N 7.399 127.490 120.570 -0.798 0.000 2.406 166 I HA 0.441 4.600 4.170 -0.017 0.000 0.290 166 I C -1.325 174.291 176.117 -0.834 0.000 0.999 166 I CA -1.022 59.924 61.300 -0.591 0.000 1.124 166 I CB 1.869 39.682 38.000 -0.311 0.000 1.289 166 I HN 0.523 nan 8.210 nan 0.000 0.441 167 L N 4.953 125.896 121.223 -0.467 0.000 2.354 167 L HA 0.632 4.961 4.340 -0.017 0.000 0.264 167 L C -0.732 176.038 176.870 -0.167 0.000 1.008 167 L CA 0.115 54.771 54.840 -0.306 0.000 0.819 167 L CB 2.386 44.378 42.059 -0.112 0.000 1.339 167 L HN 0.481 nan 8.230 nan 0.000 0.420 168 S N 3.313 118.939 115.700 -0.122 0.000 2.542 168 S HA 0.849 5.309 4.470 -0.017 0.000 0.245 168 S C -0.653 173.897 174.600 -0.084 0.000 1.325 168 S CA -0.338 57.805 58.200 -0.096 0.000 1.176 168 S CB 0.994 64.150 63.200 -0.074 0.000 1.045 168 S HN 0.890 nan 8.310 nan 0.000 0.481 169 A N 1.951 124.704 122.820 -0.111 0.000 2.355 169 A HA 1.000 5.310 4.320 -0.017 0.000 0.324 169 A C 0.739 178.252 177.584 -0.118 0.000 1.117 169 A CA -0.055 51.921 52.037 -0.102 0.000 0.785 169 A CB 0.682 19.614 19.000 -0.113 0.000 1.254 169 A HN 1.508 nan 8.150 nan 0.000 0.453 170 G N 0.607 109.330 108.800 -0.128 0.000 2.598 170 G HA2 0.172 4.121 3.960 -0.017 0.000 0.244 170 G HA3 0.172 4.121 3.960 -0.017 0.000 0.244 170 G C 0.838 175.677 174.900 -0.103 0.000 1.302 170 G CA 0.178 45.189 45.100 -0.148 0.000 0.903 170 G HN 2.024 nan 8.290 nan 0.000 0.575 171 G N -0.259 108.486 108.800 -0.092 0.000 3.284 171 G HA2 0.472 4.422 3.960 -0.017 0.000 0.236 171 G HA3 0.472 4.422 3.960 -0.017 0.000 0.236 171 G C 0.869 175.732 174.900 -0.061 0.000 1.158 171 G CA 1.649 46.708 45.100 -0.068 0.000 0.774 171 G HN 1.590 nan 8.290 nan 0.000 0.545 172 S N 0.163 115.821 115.700 -0.070 0.000 2.569 172 S HA 0.513 4.973 4.470 -0.017 0.000 0.274 172 S C 1.008 175.575 174.600 -0.054 0.000 1.353 172 S CA 0.090 58.254 58.200 -0.060 0.000 1.023 172 S CB 0.675 63.832 63.200 -0.072 0.000 0.876 172 S HN 0.633 nan 8.310 nan 0.000 0.540 173 A N 4.079 126.873 122.820 -0.042 0.000 2.346 173 A HA 0.570 4.879 4.320 -0.017 0.000 0.252 173 A C -2.454 175.104 177.584 -0.043 0.000 1.089 173 A CA -1.467 50.546 52.037 -0.039 0.000 0.797 173 A CB -0.711 18.273 19.000 -0.028 0.000 1.047 173 A HN 0.715 nan 8.150 nan 0.000 0.494 174 P HA 0.173 nan 4.420 nan 0.000 0.265 174 P C -0.805 176.475 177.300 -0.033 0.000 1.193 174 P CA 0.480 63.543 63.100 -0.062 0.000 0.765 174 P CB 0.385 32.041 31.700 -0.074 0.000 0.823 175 Q N 0.875 120.664 119.800 -0.017 0.000 2.389 175 Q HA 0.477 4.806 4.340 -0.017 0.000 0.277 175 Q C -1.106 174.955 176.000 0.102 0.000 1.082 175 Q CA -1.181 54.667 55.803 0.075 0.000 0.810 175 Q CB 2.442 31.286 28.738 0.176 0.000 1.374 175 Q HN 0.120 nan 8.270 nan 0.000 0.422 176 V N 1.269 121.180 119.914 -0.005 0.000 2.509 176 V HA 0.431 4.541 4.120 -0.017 0.000 0.284 176 V C -0.026 176.071 176.094 0.005 0.000 1.047 176 V CA -0.539 61.686 62.300 -0.124 0.000 0.952 176 V CB 1.244 32.697 31.823 -0.617 0.000 0.988 176 V HN 0.848 nan 8.190 nan 0.000 0.469 177 A N 4.063 126.795 122.820 -0.146 0.000 2.354 177 A HA 0.702 5.011 4.320 -0.017 0.000 0.281 177 A C 0.645 177.997 177.584 -0.386 0.000 1.174 177 A CA 0.394 52.082 52.037 -0.582 0.000 0.828 177 A CB 0.176 19.070 19.000 -0.177 0.000 1.099 177 A HN 1.052 nan 8.150 nan 0.000 0.516 178 G N 1.393 109.876 108.800 -0.528 0.000 2.971 178 G HA2 0.500 4.450 3.960 -0.017 0.000 0.235 178 G HA3 0.500 4.450 3.960 -0.017 0.000 0.235 178 G C -0.439 174.240 174.900 -0.367 0.000 1.351 178 G CA -0.977 43.718 45.100 -0.676 0.000 1.039 178 G HN 0.750 nan 8.290 nan 0.000 0.563 179 K N -0.212 120.010 120.400 -0.296 0.000 2.489 179 K HA 0.345 4.655 4.320 -0.017 0.000 0.278 179 K C 1.120 177.649 176.600 -0.118 0.000 1.000 179 K CA 1.126 57.315 56.287 -0.163 0.000 1.012 179 K CB 0.665 33.095 32.500 -0.116 0.000 0.903 179 K HN 1.083 nan 8.250 nan 0.000 0.485 180 G N 1.255 109.999 108.800 -0.092 0.000 2.225 180 G HA2 -0.319 3.631 3.960 -0.017 0.000 0.254 180 G HA3 -0.319 3.631 3.960 -0.017 0.000 0.254 180 G C 0.200 175.064 174.900 -0.061 0.000 0.988 180 G CA 0.404 45.464 45.100 -0.067 0.000 0.625 180 G HN 0.729 nan 8.290 nan 0.000 0.527 181 S N -0.371 115.279 115.700 -0.084 0.000 2.617 181 S HA 0.644 5.104 4.470 -0.017 0.000 0.269 181 S C 1.520 176.096 174.600 -0.040 0.000 1.292 181 S CA 0.041 58.217 58.200 -0.039 0.000 1.010 181 S CB 2.118 65.233 63.200 -0.142 0.000 0.944 181 S HN 0.736 nan 8.310 nan 0.000 0.536 182 V N 1.938 121.856 119.914 0.006 0.000 2.295 182 V HA -0.162 3.948 4.120 -0.017 0.000 0.246 182 V C 2.993 179.041 176.094 -0.078 0.000 1.049 182 V CA 2.323 64.603 62.300 -0.034 0.000 1.024 182 V CB -1.801 30.015 31.823 -0.011 0.000 0.648 182 V HN 1.033 nan 8.190 nan 0.000 0.447 183 A N 0.310 123.082 122.820 -0.081 0.000 1.892 183 A HA -0.367 3.942 4.320 -0.017 0.000 0.218 183 A C 2.051 179.535 177.584 -0.167 0.000 1.188 183 A CA 2.516 54.411 52.037 -0.236 0.000 0.631 183 A CB -0.866 17.973 19.000 -0.268 0.000 0.822 183 A HN 0.661 nan 8.150 nan 0.000 0.447 184 D N -0.565 119.764 120.400 -0.119 0.000 2.123 184 D HA -0.044 4.585 4.640 -0.017 0.000 0.196 184 D C 1.985 178.236 176.300 -0.082 0.000 0.992 184 D CA 1.686 55.626 54.000 -0.101 0.000 0.833 184 D CB -0.185 40.541 40.800 -0.123 0.000 0.954 184 D HN 0.368 nan 8.370 nan 0.000 0.455 185 A N 0.032 122.802 122.820 -0.084 0.000 1.933 185 A HA -0.101 4.209 4.320 -0.017 0.000 0.218 185 A C 2.380 179.925 177.584 -0.064 0.000 1.175 185 A CA 1.115 53.109 52.037 -0.072 0.000 0.628 185 A CB -0.746 18.207 19.000 -0.078 0.000 0.814 185 A HN 0.404 nan 8.150 nan 0.000 0.444 186 I N -0.504 120.017 120.570 -0.082 0.000 2.252 186 I HA -0.228 3.932 4.170 -0.017 0.000 0.245 186 I C 2.349 178.437 176.117 -0.048 0.000 1.102 186 I CA 0.963 62.218 61.300 -0.075 0.000 1.385 186 I CB -0.272 37.658 38.000 -0.116 0.000 1.064 186 I HN 0.289 nan 8.210 nan 0.000 0.414 187 L N -0.065 121.122 121.223 -0.060 0.000 2.083 187 L HA -0.219 4.111 4.340 -0.017 0.000 0.209 187 L C 2.665 179.547 176.870 0.019 0.000 1.083 187 L CA 1.257 56.085 54.840 -0.020 0.000 0.752 187 L CB -0.480 41.566 42.059 -0.022 0.000 0.899 187 L HN 0.215 nan 8.230 nan 0.000 0.433 188 S N 0.029 115.731 115.700 0.003 0.000 2.355 188 S HA -0.124 4.335 4.470 -0.017 0.000 0.222 188 S C 1.950 176.575 174.600 0.041 0.000 1.031 188 S CA 1.095 59.308 58.200 0.022 0.000 0.993 188 S CB -0.302 62.895 63.200 -0.005 0.000 0.859 188 S HN 0.290 nan 8.310 nan 0.000 0.453 189 L N 1.157 122.393 121.223 0.021 0.000 2.131 189 L HA -0.100 4.229 4.340 -0.017 0.000 0.210 189 L C 2.570 179.482 176.870 0.070 0.000 1.092 189 L CA 1.118 55.974 54.840 0.026 0.000 0.759 189 L CB -0.551 41.508 42.059 0.001 0.000 0.903 189 L HN 0.332 nan 8.230 nan 0.000 0.435 190 A N -0.804 122.081 122.820 0.108 0.000 2.206 190 A HA 0.219 4.529 4.320 -0.017 0.000 0.211 190 A C 1.832 179.653 177.584 0.394 0.000 1.158 190 A CA 1.000 53.168 52.037 0.219 0.000 0.761 190 A CB -0.365 18.737 19.000 0.170 0.000 0.801 190 A HN 0.550 nan 8.150 nan 0.000 0.473 191 G N -2.558 106.416 108.800 0.290 0.000 2.201 191 G HA2 0.147 4.096 3.960 -0.017 0.000 0.212 191 G HA3 0.147 4.096 3.960 -0.017 0.000 0.212 191 G C 0.413 175.548 174.900 0.391 0.000 0.994 191 G CA 0.194 45.524 45.100 0.384 0.000 0.644 191 G HN 1.503 nan 8.290 nan 0.000 0.508 192 A N 0.017 122.972 122.820 0.226 0.000 2.286 192 A HA 0.738 5.047 4.320 -0.017 0.000 0.286 192 A C 0.246 177.878 177.584 0.080 0.000 1.097 192 A CA 0.403 52.509 52.037 0.114 0.000 0.821 192 A CB 0.798 19.797 19.000 -0.002 0.000 1.076 192 A HN 0.635 nan 8.150 nan 0.000 0.490 193 E N 1.112 121.347 120.200 0.058 0.000 2.156 193 E HA 0.173 4.513 4.350 -0.017 0.000 0.279 193 E C -0.588 176.022 176.600 0.017 0.000 0.965 193 E CA -0.390 56.034 56.400 0.039 0.000 0.789 193 E CB 0.573 30.300 29.700 0.046 0.000 1.098 193 E HN 0.723 nan 8.360 nan 0.000 0.397 194 N N 3.713 122.415 118.700 0.003 0.000 2.430 194 N HA 0.024 4.753 4.740 -0.017 0.000 0.265 194 N C 1.134 176.642 175.510 -0.003 0.000 1.100 194 N CA -0.308 52.736 53.050 -0.010 0.000 0.961 194 N CB 1.050 39.514 38.487 -0.038 0.000 1.075 194 N HN 0.439 nan 8.380 nan 0.000 0.478 195 V N 1.664 121.584 119.914 0.010 0.000 3.041 195 V HA 0.224 4.334 4.120 -0.017 0.000 0.260 195 V C 0.876 177.003 176.094 0.055 0.000 1.105 195 V CA 0.286 62.606 62.300 0.033 0.000 1.125 195 V CB -0.804 31.047 31.823 0.046 0.000 0.730 195 V HN 0.585 nan 8.190 nan 0.000 0.479 196 A N 1.420 124.259 122.820 0.031 0.000 2.401 196 A HA 0.556 4.865 4.320 -0.017 0.000 0.259 196 A C 1.082 178.637 177.584 -0.048 0.000 1.103 196 A CA 0.476 52.552 52.037 0.065 0.000 0.789 196 A CB 0.358 19.345 19.000 -0.021 0.000 1.035 196 A HN 0.726 nan 8.150 nan 0.000 0.491 197 T N -0.805 113.755 114.554 0.012 0.000 3.043 197 T HA 0.217 4.556 4.350 -0.017 0.000 0.272 197 T C 0.524 175.196 174.700 -0.045 0.000 0.990 197 T CA 0.446 62.524 62.100 -0.036 0.000 0.897 197 T CB -0.800 68.080 68.868 0.020 0.000 1.111 197 T HN 0.908 nan 8.240 nan 0.000 0.529 198 H N 0.847 119.951 119.070 0.057 0.000 2.639 198 H HA 0.592 5.138 4.556 -0.018 0.000 0.373 198 H C 0.030 175.371 175.328 0.021 0.000 1.372 198 H CA -0.689 55.386 56.048 0.045 0.000 1.448 198 H CB 0.357 30.169 29.762 0.084 0.000 1.544 198 H HN -0.085 nan 8.280 nan 0.000 0.615 199 Q N 1.666 121.551 119.800 0.141 0.000 2.256 199 Q HA 0.143 4.473 4.340 -0.017 0.000 0.254 199 Q C 0.139 176.225 176.000 0.143 0.000 0.916 199 Q CA -0.449 55.391 55.803 0.061 0.000 0.932 199 Q CB 1.644 30.422 28.738 0.066 0.000 1.207 199 Q HN 0.725 nan 8.270 nan 0.000 0.426 200 Q N 0.158 119.965 119.800 0.011 0.000 1.548 200 Q HA -0.308 4.021 4.340 -0.017 0.000 0.362 200 Q C -0.647 175.385 176.000 0.054 0.000 0.909 200 Q CA 1.600 57.425 55.803 0.037 0.000 0.779 200 Q CB -1.288 27.538 28.738 0.147 0.000 3.939 200 Q HN 0.685 nan 8.270 nan 0.000 0.634 201 Y N 0.954 121.382 120.300 0.214 0.000 2.360 201 Y HA 0.572 5.112 4.550 -0.018 0.000 0.337 201 Y C 0.420 176.397 175.900 0.129 0.000 1.039 201 Y CA -0.190 58.041 58.100 0.219 0.000 1.109 201 Y CB 1.643 40.182 38.460 0.132 0.000 1.201 201 Y HN 0.143 nan 8.280 nan 0.000 0.458 202 K N 1.265 121.767 120.400 0.170 0.000 2.527 202 K HA 0.452 4.762 4.320 -0.017 0.000 0.260 202 K C -1.174 175.479 176.600 0.089 0.000 0.937 202 K CA -0.888 55.405 56.287 0.010 0.000 0.826 202 K CB 2.272 34.614 32.500 -0.262 0.000 1.359 202 K HN 0.474 nan 8.250 nan 0.000 0.434 203 S N 1.635 117.386 115.700 0.086 0.000 2.523 203 S HA 0.278 4.738 4.470 -0.017 0.000 0.275 203 S C -0.935 173.787 174.600 0.203 0.000 1.281 203 S CA -0.312 57.953 58.200 0.108 0.000 1.050 203 S CB 0.047 63.272 63.200 0.042 0.000 0.937 203 S HN 0.250 nan 8.310 nan 0.000 0.492 204 Y N 1.923 122.179 120.300 -0.074 0.000 2.360 204 Y HA 0.364 4.904 4.550 -0.017 0.000 0.337 204 Y C 1.066 176.930 175.900 -0.061 0.000 1.039 204 Y CA -1.438 56.620 58.100 -0.070 0.000 1.109 204 Y CB 1.084 39.512 38.460 -0.054 0.000 1.201 204 Y HN 0.707 nan 8.280 nan 0.000 0.458 205 S N 0.989 116.709 115.700 0.034 0.000 2.634 205 S HA 0.477 4.937 4.470 -0.017 0.000 0.261 205 S C 1.289 175.900 174.600 0.019 0.000 1.271 205 S CA -0.269 57.931 58.200 -0.000 0.000 0.985 205 S CB 1.102 64.279 63.200 -0.037 0.000 0.968 205 S HN 0.808 nan 8.310 nan 0.000 0.568 206 A N 0.782 123.592 122.820 -0.016 0.000 1.883 206 A HA -0.104 4.205 4.320 -0.017 0.000 0.217 206 A C 2.015 179.604 177.584 0.008 0.000 1.186 206 A CA 1.907 53.928 52.037 -0.027 0.000 0.624 206 A CB -1.341 17.614 19.000 -0.074 0.000 0.822 206 A HN 0.868 nan 8.150 nan 0.000 0.444 207 E N 0.244 120.445 120.200 0.001 0.000 2.118 207 E HA -0.105 4.235 4.350 -0.017 0.000 0.195 207 E C 2.266 178.872 176.600 0.009 0.000 0.992 207 E CA 1.485 57.889 56.400 0.007 0.000 0.804 207 E CB -0.420 29.274 29.700 -0.010 0.000 0.741 207 E HN 0.532 nan 8.360 nan 0.000 0.458 208 S N 0.066 115.758 115.700 -0.012 0.000 2.402 208 S HA -0.066 4.394 4.470 -0.017 0.000 0.229 208 S C 1.746 176.439 174.600 0.154 0.000 1.021 208 S CA 0.533 58.704 58.200 -0.048 0.000 0.974 208 S CB -0.151 62.877 63.200 -0.286 0.000 0.800 208 S HN 0.123 nan 8.310 nan 0.000 0.484 209 L N 1.410 122.764 121.223 0.218 0.000 2.109 209 L HA 0.056 4.385 4.340 -0.017 0.000 0.207 209 L C 1.741 178.687 176.870 0.127 0.000 1.086 209 L CA 1.225 56.201 54.840 0.226 0.000 0.760 209 L CB -0.334 41.794 42.059 0.114 0.000 0.910 209 L HN 0.205 nan 8.230 nan 0.000 0.437 210 I N -0.230 120.393 120.570 0.089 0.000 2.315 210 I HA -0.189 3.970 4.170 -0.017 0.000 0.248 210 I C 2.633 178.792 176.117 0.070 0.000 1.117 210 I CA 1.332 62.677 61.300 0.075 0.000 1.404 210 I CB -1.916 36.128 38.000 0.072 0.000 1.071 210 I HN 0.289 nan 8.210 nan 0.000 0.419 211 A N 1.001 123.861 122.820 0.067 0.000 1.902 211 A HA -0.099 4.211 4.320 -0.017 0.000 0.217 211 A C 2.588 180.218 177.584 0.076 0.000 1.181 211 A CA 1.853 53.923 52.037 0.055 0.000 0.623 211 A CB -0.797 18.222 19.000 0.031 0.000 0.818 211 A HN 0.387 nan 8.150 nan 0.000 0.443 212 A N -0.404 122.490 122.820 0.123 0.000 1.940 212 A HA -0.152 4.157 4.320 -0.017 0.000 0.219 212 A C 1.229 178.865 177.584 0.087 0.000 1.176 212 A CA 1.722 53.842 52.037 0.138 0.000 0.631 212 A CB -0.676 18.448 19.000 0.208 0.000 0.814 212 A HN 0.982 nan 8.150 nan 0.000 0.446 213 N N -1.248 117.498 118.700 0.076 0.000 2.696 213 N HA -0.106 4.623 4.740 -0.017 0.000 0.256 213 N C -2.463 173.075 175.510 0.047 0.000 1.031 213 N CA 0.853 53.938 53.050 0.057 0.000 0.730 213 N CB -0.999 37.517 38.487 0.048 0.000 0.894 213 N HN 0.451 nan 8.380 nan 0.000 0.544 214 P HA 0.113 nan 4.420 nan 0.000 0.279 214 P C 0.308 177.621 177.300 0.022 0.000 1.239 214 P CA -0.074 63.043 63.100 0.028 0.000 0.789 214 P CB 0.936 32.650 31.700 0.022 0.000 0.933 215 E N 0.571 120.773 120.200 0.003 0.000 2.072 215 E HA 0.007 4.347 4.350 -0.017 0.000 0.190 215 E C 0.250 176.835 176.600 -0.025 0.000 0.982 215 E CA 0.962 57.354 56.400 -0.012 0.000 0.803 215 E CB 0.139 29.818 29.700 -0.035 0.000 0.755 215 E HN 0.246 nan 8.360 nan 0.000 0.453 216 V N 1.095 120.986 119.914 -0.038 0.000 2.823 216 V HA 0.393 4.503 4.120 -0.017 0.000 0.312 216 V C -0.484 175.603 176.094 -0.012 0.000 1.072 216 V CA -0.688 61.585 62.300 -0.046 0.000 0.937 216 V CB 2.189 33.950 31.823 -0.105 0.000 1.013 216 V HN 0.060 nan 8.190 nan 0.000 0.430 217 I N 2.922 123.496 120.570 0.008 0.000 2.498 217 I HA 0.534 4.694 4.170 -0.017 0.000 0.290 217 I C -1.002 175.142 176.117 0.045 0.000 1.032 217 I CA -0.840 60.477 61.300 0.029 0.000 1.073 217 I CB 2.315 40.340 38.000 0.043 0.000 1.251 217 I HN 0.261 nan 8.210 nan 0.000 0.426 218 V N 6.678 126.647 119.914 0.093 0.000 2.459 218 V HA 0.578 4.688 4.120 -0.017 0.000 0.295 218 V C -0.023 176.168 176.094 0.161 0.000 1.029 218 V CA -0.572 61.834 62.300 0.177 0.000 0.874 218 V CB 1.780 33.781 31.823 0.297 0.000 0.985 218 V HN 0.543 nan 8.190 nan 0.000 0.438 219 V N 1.323 121.306 119.914 0.116 0.000 3.158 219 V HA 0.848 4.957 4.120 -0.017 0.000 0.311 219 V C 0.084 176.274 176.094 0.160 0.000 1.181 219 V CA -0.668 61.634 62.300 0.003 0.000 1.054 219 V CB 1.981 33.787 31.823 -0.029 0.000 1.085 219 V HN 0.862 nan 8.190 nan 0.000 0.446 220 T N -1.121 113.506 114.554 0.121 0.000 2.909 220 T HA 0.335 4.674 4.350 -0.017 0.000 0.289 220 T C 1.300 176.048 174.700 0.080 0.000 1.005 220 T CA 0.268 62.459 62.100 0.151 0.000 1.084 220 T CB 1.157 70.114 68.868 0.148 0.000 0.975 220 T HN 1.556 nan 8.240 nan 0.000 0.509 221 S N 1.846 117.589 115.700 0.072 0.000 2.419 221 S HA -0.230 4.230 4.470 -0.017 0.000 0.235 221 S C 1.712 176.334 174.600 0.036 0.000 1.019 221 S CA 0.924 59.151 58.200 0.046 0.000 0.982 221 S CB -0.651 62.572 63.200 0.038 0.000 0.789 221 S HN 0.756 nan 8.310 nan 0.000 0.490 222 Q N 0.434 120.258 119.800 0.039 0.000 2.297 222 Q HA 0.288 4.618 4.340 -0.017 0.000 0.204 222 Q C 2.052 178.063 176.000 0.018 0.000 0.962 222 Q CA 0.994 56.813 55.803 0.027 0.000 0.879 222 Q CB -0.451 28.304 28.738 0.028 0.000 0.947 222 Q HN 0.675 nan 8.270 nan 0.000 0.462 223 M N -0.978 118.633 119.600 0.019 0.000 2.287 223 M HA -0.071 4.399 4.480 -0.017 0.000 0.266 223 M C 1.292 177.602 176.300 0.017 0.000 1.079 223 M CA 0.877 56.181 55.300 0.007 0.000 1.146 223 M CB 0.376 32.971 32.600 -0.009 0.000 1.374 223 M HN 0.078 nan 8.290 nan 0.000 0.435 224 V N -0.111 119.819 119.914 0.026 0.000 2.446 224 V HA -0.180 3.929 4.120 -0.017 0.000 0.244 224 V C 1.489 177.597 176.094 0.024 0.000 1.039 224 V CA 1.222 63.541 62.300 0.031 0.000 1.045 224 V CB -0.527 31.314 31.823 0.030 0.000 0.681 224 V HN 0.572 nan 8.190 nan 0.000 0.459 225 D N -0.014 120.398 120.400 0.020 0.000 4.078 225 D HA -0.340 4.289 4.640 -0.017 0.000 0.196 225 D C 1.631 177.940 176.300 0.014 0.000 0.717 225 D CA 2.553 56.562 54.000 0.016 0.000 0.950 225 D CB -1.215 39.594 40.800 0.014 0.000 0.423 225 D HN 0.362 nan 8.370 nan 0.000 0.373 226 G N 0.966 109.774 108.800 0.014 0.000 2.701 226 G HA2 -0.122 3.827 3.960 -0.017 0.000 0.215 226 G HA3 -0.122 3.827 3.960 -0.017 0.000 0.215 226 G C 0.565 175.473 174.900 0.013 0.000 1.297 226 G CA 2.211 47.318 45.100 0.012 0.000 0.807 226 G HN 0.858 nan 8.290 nan 0.000 0.608 227 D N -1.143 119.268 120.400 0.019 0.000 2.581 227 D HA 0.213 4.842 4.640 -0.017 0.000 0.232 227 D C 1.601 177.926 176.300 0.042 0.000 1.143 227 D CA -0.518 53.494 54.000 0.020 0.000 0.881 227 D CB 1.167 41.978 40.800 0.019 0.000 1.500 227 D HN 0.390 nan 8.370 nan 0.000 0.458 228 I N -0.826 119.766 120.570 0.036 0.000 2.399 228 I HA -0.253 3.907 4.170 -0.017 0.000 0.254 228 I C 1.442 177.694 176.117 0.224 0.000 1.146 228 I CA 1.005 62.358 61.300 0.087 0.000 1.412 228 I CB -0.912 37.062 38.000 -0.042 0.000 1.076 228 I HN 0.265 nan 8.210 nan 0.000 0.432 229 N N 1.220 120.026 118.700 0.176 0.000 2.430 229 N HA -0.134 4.595 4.740 -0.017 0.000 0.186 229 N C 1.796 177.384 175.510 0.130 0.000 1.032 229 N CA 0.587 53.758 53.050 0.202 0.000 0.893 229 N CB -0.174 38.386 38.487 0.121 0.000 0.957 229 N HN 0.455 nan 8.380 nan 0.000 0.442 230 R N 0.421 120.979 120.500 0.098 0.000 2.235 230 R HA 0.028 4.357 4.340 -0.017 0.000 0.213 230 R C 1.549 177.872 176.300 0.039 0.000 1.059 230 R CA 0.546 56.677 56.100 0.051 0.000 0.997 230 R CB -0.023 30.299 30.300 0.037 0.000 0.884 230 R HN 0.296 nan 8.270 nan 0.000 0.462 231 L N -0.043 121.233 121.223 0.089 0.000 2.478 231 L HA -0.003 4.326 4.340 -0.017 0.000 0.223 231 L C 1.935 178.743 176.870 -0.103 0.000 1.140 231 L CA 0.544 55.409 54.840 0.041 0.000 0.842 231 L CB -0.204 41.968 42.059 0.189 0.000 0.953 231 L HN 0.082 nan 8.230 nan 0.000 0.452 232 R N 0.203 120.634 120.500 -0.115 0.000 2.249 232 R HA -0.124 4.206 4.340 -0.017 0.000 0.230 232 R C 2.133 178.318 176.300 -0.192 0.000 1.121 232 R CA 1.478 57.439 56.100 -0.232 0.000 0.997 232 R CB -0.287 29.933 30.300 -0.133 0.000 0.867 232 R HN 0.428 nan 8.270 nan 0.000 0.465 233 S N -0.084 115.541 115.700 -0.125 0.000 2.593 233 S HA 0.140 4.599 4.470 -0.017 0.000 0.217 233 S C 0.733 175.264 174.600 -0.114 0.000 0.966 233 S CA -0.118 58.018 58.200 -0.106 0.000 0.914 233 S CB -0.006 63.152 63.200 -0.070 0.000 0.776 233 S HN 0.104 nan 8.310 nan 0.000 0.523 234 I N 2.847 123.333 120.570 -0.139 0.000 2.322 234 I HA 0.338 4.497 4.170 -0.017 0.000 0.292 234 I C 0.739 176.763 176.117 -0.155 0.000 1.060 234 I CA -0.686 60.538 61.300 -0.127 0.000 1.309 234 I CB 0.782 38.708 38.000 -0.123 0.000 1.415 234 I HN 0.203 nan 8.210 nan 0.000 0.492 235 A N 5.036 127.784 122.820 -0.119 0.000 2.580 235 A HA 0.329 4.638 4.320 -0.017 0.000 0.244 235 A C 1.462 178.962 177.584 -0.140 0.000 1.045 235 A CA 0.810 52.771 52.037 -0.128 0.000 0.761 235 A CB -0.387 18.566 19.000 -0.078 0.000 0.962 235 A HN 1.234 nan 8.150 nan 0.000 0.512 236 G N 1.920 110.592 108.800 -0.212 0.000 2.284 236 G HA2 -0.309 3.640 3.960 -0.017 0.000 0.261 236 G HA3 -0.309 3.640 3.960 -0.017 0.000 0.261 236 G C 1.083 175.852 174.900 -0.217 0.000 0.997 236 G CA 0.512 45.487 45.100 -0.208 0.000 0.621 236 G HN 0.920 nan 8.290 nan 0.000 0.534 237 I N 2.452 122.871 120.570 -0.251 0.000 2.194 237 I HA -0.186 3.973 4.170 -0.017 0.000 0.246 237 I C 3.018 178.890 176.117 -0.408 0.000 1.093 237 I CA 3.054 64.200 61.300 -0.257 0.000 1.355 237 I CB -1.189 36.646 38.000 -0.275 0.000 1.046 237 I HN 0.588 nan 8.210 nan 0.000 0.413 238 T N -3.203 110.910 114.554 -0.735 0.000 2.995 238 T HA -0.141 4.198 4.350 -0.017 0.000 0.269 238 T C 1.565 176.163 174.700 -0.170 0.000 1.091 238 T CA 0.960 62.469 62.100 -0.985 0.000 1.128 238 T CB -0.825 67.479 68.868 -0.940 0.000 0.891 238 T HN 0.542 nan 8.240 nan 0.000 0.492 239 H N 0.367 119.332 119.070 -0.175 0.000 2.524 239 H HA 0.266 4.812 4.556 -0.017 0.000 0.280 239 H C 0.168 175.500 175.328 0.007 0.000 1.018 239 H CA -0.524 55.495 56.048 -0.049 0.000 1.165 239 H CB 0.331 30.063 29.762 -0.050 0.000 1.411 239 H HN 0.260 nan 8.280 nan 0.000 0.569 240 T N -0.085 114.556 114.554 0.146 0.000 2.909 240 T HA 0.263 4.602 4.350 -0.017 0.000 0.289 240 T C 1.375 176.176 174.700 0.167 0.000 1.005 240 T CA -0.008 62.174 62.100 0.138 0.000 1.084 240 T CB 1.529 70.468 68.868 0.118 0.000 0.975 240 T HN 0.391 nan 8.240 nan 0.000 0.509 241 A N 2.839 125.727 122.820 0.112 0.000 1.902 241 A HA 0.051 4.361 4.320 -0.017 0.000 0.217 241 A C 2.515 180.155 177.584 0.093 0.000 1.181 241 A CA 1.889 53.979 52.037 0.089 0.000 0.623 241 A CB -1.101 17.931 19.000 0.054 0.000 0.818 241 A HN 0.929 nan 8.150 nan 0.000 0.443 242 A N -1.339 121.538 122.820 0.095 0.000 1.908 242 A HA -0.229 4.080 4.320 -0.017 0.000 0.218 242 A C 2.111 179.760 177.584 0.108 0.000 1.181 242 A CA 1.541 53.623 52.037 0.075 0.000 0.627 242 A CB -0.859 18.184 19.000 0.072 0.000 0.818 242 A HN 0.880 nan 8.150 nan 0.000 0.445 243 W N 0.830 122.127 121.300 -0.004 0.000 2.418 243 W HA -0.075 4.574 4.660 -0.018 0.000 0.292 243 W C 1.687 178.209 176.519 0.004 0.000 1.213 243 W CA 1.693 59.038 57.345 -0.001 0.000 1.283 243 W CB -0.167 29.298 29.460 0.009 0.000 1.119 243 W HN 0.357 nan 8.180 nan 0.000 0.542 244 K N -0.012 120.520 120.400 0.219 0.000 2.103 244 K HA -0.115 4.194 4.320 -0.017 0.000 0.204 244 K C 1.258 177.858 176.600 0.001 0.000 1.052 244 K CA 1.268 57.628 56.287 0.121 0.000 0.945 244 K CB -0.290 32.291 32.500 0.135 0.000 0.722 244 K HN -0.004 nan 8.250 nan 0.000 0.443 245 N N 1.239 119.934 118.700 -0.008 0.000 2.398 245 N HA -0.021 4.708 4.740 -0.017 0.000 0.188 245 N C -0.622 174.838 175.510 -0.084 0.000 1.122 245 N CA 0.278 53.305 53.050 -0.038 0.000 0.866 245 N CB 0.580 39.054 38.487 -0.022 0.000 0.970 245 N HN 0.150 nan 8.380 nan 0.000 0.462 246 Q N -0.066 119.650 119.800 -0.140 0.000 2.470 246 Q HA -0.183 4.147 4.340 -0.017 0.000 0.294 246 Q C -0.609 175.306 176.000 -0.142 0.000 1.356 246 Q CA 0.417 56.098 55.803 -0.203 0.000 0.805 246 Q CB -1.286 27.335 28.738 -0.195 0.000 1.157 246 Q HN 0.338 nan 8.270 nan 0.000 0.431 247 R N 0.818 121.257 120.500 -0.102 0.000 3.472 247 R HA 0.284 4.613 4.340 -0.017 0.000 0.322 247 R C -0.380 175.884 176.300 -0.060 0.000 1.330 247 R CA -0.454 55.596 56.100 -0.084 0.000 1.387 247 R CB 0.637 30.891 30.300 -0.077 0.000 1.446 247 R HN 0.128 nan 8.270 nan 0.000 0.628 248 I N 2.434 122.961 120.570 -0.072 0.000 2.312 248 I HA 0.358 4.517 4.170 -0.017 0.000 0.290 248 I C 0.488 176.585 176.117 -0.033 0.000 1.008 248 I CA -0.780 60.502 61.300 -0.029 0.000 1.226 248 I CB 1.096 39.078 38.000 -0.031 0.000 1.371 248 I HN 0.183 nan 8.210 nan 0.000 0.468 249 I N 4.492 125.058 120.570 -0.007 0.000 2.607 249 I HA 0.376 4.535 4.170 -0.017 0.000 0.305 249 I C 0.456 176.596 176.117 0.038 0.000 0.995 249 I CA -0.440 60.859 61.300 -0.002 0.000 1.148 249 I CB 2.379 40.370 38.000 -0.015 0.000 1.323 249 I HN 0.469 nan 8.210 nan 0.000 0.461 250 T N 3.945 118.520 114.554 0.037 0.000 2.908 250 T HA 0.770 5.109 4.350 -0.017 0.000 0.290 250 T C -1.118 173.623 174.700 0.068 0.000 1.034 250 T CA -0.404 61.734 62.100 0.064 0.000 1.010 250 T CB 1.440 70.334 68.868 0.043 0.000 1.068 250 T HN 0.286 nan 8.240 nan 0.000 0.481 251 V N 2.856 122.829 119.914 0.099 0.000 3.012 251 V HA 0.384 4.494 4.120 -0.017 0.000 0.307 251 V C -0.796 175.343 176.094 0.076 0.000 1.166 251 V CA -1.156 61.186 62.300 0.071 0.000 0.974 251 V CB 2.188 34.043 31.823 0.054 0.000 1.040 251 V HN 0.945 nan 8.190 nan 0.000 0.428 252 D N 2.040 122.462 120.400 0.037 0.000 2.401 252 D HA 0.050 4.680 4.640 -0.017 0.000 0.254 252 D C 0.992 177.321 176.300 0.049 0.000 1.192 252 D CA 0.452 54.473 54.000 0.035 0.000 0.885 252 D CB 1.615 42.417 40.800 0.003 0.000 1.147 252 D HN 0.696 nan 8.370 nan 0.000 0.478 253 Q N 3.403 123.250 119.800 0.079 0.000 2.133 253 Q HA -0.270 4.059 4.340 -0.017 0.000 0.208 253 Q C 0.940 176.981 176.000 0.068 0.000 0.991 253 Q CA 1.976 57.842 55.803 0.104 0.000 0.867 253 Q CB 0.065 28.861 28.738 0.096 0.000 0.911 253 Q HN 0.518 nan 8.270 nan 0.000 0.417 254 N N -0.596 118.132 118.700 0.047 0.000 2.635 254 N HA -0.091 4.639 4.740 -0.017 0.000 0.191 254 N C 0.508 176.019 175.510 0.000 0.000 1.155 254 N CA 0.576 53.649 53.050 0.038 0.000 0.927 254 N CB 0.172 38.681 38.487 0.037 0.000 0.976 254 N HN 0.234 nan 8.380 nan 0.000 0.448 255 L N -0.571 120.640 121.223 -0.020 0.000 2.638 255 L HA 0.304 4.633 4.340 -0.017 0.000 0.232 255 L C 1.098 177.934 176.870 -0.056 0.000 1.099 255 L CA 0.505 55.314 54.840 -0.051 0.000 0.883 255 L CB -0.063 41.955 42.059 -0.069 0.000 1.136 255 L HN 0.232 nan 8.230 nan 0.000 0.492 256 I N -0.798 119.740 120.570 -0.054 0.000 4.009 256 I HA 0.082 4.241 4.170 -0.017 0.000 0.331 256 I C 1.032 177.125 176.117 -0.041 0.000 1.462 256 I CA 0.237 61.462 61.300 -0.124 0.000 1.117 256 I CB 0.415 38.216 38.000 -0.331 0.000 1.091 256 I HN 0.060 nan 8.210 nan 0.000 0.410 257 L N 0.683 121.925 121.223 0.032 0.000 2.664 257 L HA 0.478 4.808 4.340 -0.017 0.000 0.233 257 L C 0.776 177.693 176.870 0.077 0.000 1.113 257 L CA 0.033 54.925 54.840 0.086 0.000 0.896 257 L CB 0.496 42.628 42.059 0.123 0.000 1.163 257 L HN 0.275 nan 8.230 nan 0.000 0.497 258 G N -0.111 108.719 108.800 0.050 0.000 2.704 258 G HA2 0.527 4.476 3.960 -0.017 0.000 0.293 258 G HA3 0.527 4.476 3.960 -0.017 0.000 0.293 258 G C -1.068 173.851 174.900 0.031 0.000 1.421 258 G CA -0.586 44.546 45.100 0.053 0.000 0.870 258 G HN -0.155 nan 8.290 nan 0.000 0.492 259 M N 2.135 121.756 119.600 0.036 0.000 2.206 259 M HA 0.405 4.874 4.480 -0.017 0.000 0.353 259 M C 0.614 176.953 176.300 0.065 0.000 1.242 259 M CA -0.231 55.084 55.300 0.025 0.000 1.179 259 M CB 0.848 33.444 32.600 -0.006 0.000 1.374 259 M HN 0.608 nan 8.290 nan 0.000 0.427 260 G N 2.184 111.017 108.800 0.053 0.000 2.932 260 G HA2 0.572 4.521 3.960 -0.017 0.000 0.283 260 G HA3 0.572 4.521 3.960 -0.017 0.000 0.283 260 G C -2.200 172.736 174.900 0.060 0.000 1.336 260 G CA -0.979 44.162 45.100 0.069 0.000 1.056 260 G HN 0.355 nan 8.290 nan 0.000 0.522 261 P HA -0.068 nan 4.420 nan 0.000 0.229 261 P C 0.901 178.227 177.300 0.045 0.000 1.150 261 P CA 0.731 63.873 63.100 0.071 0.000 0.765 261 P CB 0.331 32.087 31.700 0.092 0.000 0.783 262 R N -0.995 119.512 120.500 0.011 0.000 2.359 262 R HA 0.256 4.585 4.340 -0.017 0.000 0.231 262 R C 2.161 178.448 176.300 -0.023 0.000 0.913 262 R CA -0.297 55.786 56.100 -0.028 0.000 1.075 262 R CB -0.420 29.811 30.300 -0.115 0.000 1.087 262 R HN 0.196 nan 8.270 nan 0.000 0.515 263 I N 1.008 121.576 120.570 -0.003 0.000 2.264 263 I HA -0.316 3.844 4.170 -0.017 0.000 0.248 263 I C 2.158 178.274 176.117 -0.000 0.000 1.111 263 I CA 1.441 62.738 61.300 -0.006 0.000 1.382 263 I CB 0.008 38.010 38.000 0.003 0.000 1.060 263 I HN 0.194 nan 8.210 nan 0.000 0.418 264 A N 0.186 123.014 122.820 0.013 0.000 1.933 264 A HA -0.239 4.070 4.320 -0.017 0.000 0.218 264 A C 1.927 179.516 177.584 0.008 0.000 1.175 264 A CA 1.986 54.031 52.037 0.014 0.000 0.628 264 A CB -0.636 18.377 19.000 0.021 0.000 0.814 264 A HN 0.486 nan 8.150 nan 0.000 0.444 265 D N 0.031 120.431 120.400 0.000 0.000 2.097 265 D HA -0.117 4.512 4.640 -0.017 0.000 0.195 265 D C 2.141 178.439 176.300 -0.003 0.000 0.989 265 D CA 1.764 55.762 54.000 -0.003 0.000 0.827 265 D CB -0.480 40.308 40.800 -0.020 0.000 0.966 265 D HN 0.280 nan 8.370 nan 0.000 0.456 266 V N 1.143 121.047 119.914 -0.017 0.000 2.343 266 V HA -0.185 3.924 4.120 -0.017 0.000 0.247 266 V C 2.763 178.859 176.094 0.004 0.000 1.051 266 V CA 0.964 63.253 62.300 -0.018 0.000 1.036 266 V CB -0.664 31.133 31.823 -0.043 0.000 0.654 266 V HN 0.025 nan 8.190 nan 0.000 0.451 267 V N 0.259 120.179 119.914 0.011 0.000 2.343 267 V HA -0.269 3.840 4.120 -0.017 0.000 0.247 267 V C 2.489 178.634 176.094 0.085 0.000 1.051 267 V CA 2.182 64.506 62.300 0.039 0.000 1.036 267 V CB -0.669 31.169 31.823 0.025 0.000 0.654 267 V HN 0.632 nan 8.190 nan 0.000 0.451 268 E N -0.105 120.133 120.200 0.062 0.000 2.072 268 E HA -0.189 4.150 4.350 -0.017 0.000 0.191 268 E C 2.399 179.071 176.600 0.120 0.000 0.985 268 E CA 1.453 57.905 56.400 0.087 0.000 0.801 268 E CB -0.294 29.433 29.700 0.045 0.000 0.750 268 E HN 0.552 nan 8.360 nan 0.000 0.452 269 S N 0.830 116.574 115.700 0.073 0.000 2.356 269 S HA -0.159 4.301 4.470 -0.017 0.000 0.223 269 S C 2.032 176.671 174.600 0.065 0.000 1.032 269 S CA 0.835 59.071 58.200 0.059 0.000 1.005 269 S CB -0.158 63.059 63.200 0.028 0.000 0.867 269 S HN 0.169 nan 8.310 nan 0.000 0.449 270 L N 2.226 123.486 121.223 0.062 0.000 2.017 270 L HA -0.070 4.260 4.340 -0.017 0.000 0.208 270 L C 2.486 179.402 176.870 0.076 0.000 1.073 270 L CA 2.496 57.363 54.840 0.046 0.000 0.745 270 L CB -1.238 40.839 42.059 0.030 0.000 0.894 270 L HN 0.579 nan 8.230 nan 0.000 0.432 271 H N -0.616 118.505 119.070 0.085 0.000 2.387 271 H HA -0.230 4.315 4.556 -0.017 0.000 0.299 271 H C 2.097 177.553 175.328 0.214 0.000 1.099 271 H CA 2.157 58.324 56.048 0.198 0.000 1.315 271 H CB 0.144 30.027 29.762 0.202 0.000 1.380 271 H HN 0.570 nan 8.280 nan 0.000 0.513 272 Q N 0.170 120.083 119.800 0.188 0.000 2.124 272 Q HA -0.144 4.186 4.340 -0.017 0.000 0.202 272 Q C 2.227 178.241 176.000 0.022 0.000 0.977 272 Q CA 1.476 57.356 55.803 0.128 0.000 0.850 272 Q CB 0.190 29.002 28.738 0.124 0.000 0.901 272 Q HN 0.646 nan 8.270 nan 0.000 0.429 273 Q N -0.427 119.363 119.800 -0.017 0.000 2.311 273 Q HA -0.029 4.301 4.340 -0.017 0.000 0.203 273 Q C 1.936 177.834 176.000 -0.170 0.000 0.954 273 Q CA 0.492 56.256 55.803 -0.066 0.000 0.885 273 Q CB 0.262 28.971 28.738 -0.049 0.000 0.963 273 Q HN 0.389 nan 8.270 nan 0.000 0.471 274 L N -0.996 120.060 121.223 -0.277 0.000 2.240 274 L HA -0.019 4.311 4.340 -0.017 0.000 0.211 274 L C 0.650 177.021 176.870 -0.832 0.000 1.106 274 L CA 0.519 54.977 54.840 -0.637 0.000 0.793 274 L CB 0.261 41.765 42.059 -0.925 0.000 0.927 274 L HN 0.315 nan 8.230 nan 0.000 0.446 275 W N 0.989 122.162 121.300 -0.212 0.000 2.036 275 W HA 0.307 4.956 4.660 -0.018 0.000 0.294 275 W C -2.364 174.090 176.519 -0.110 0.000 0.948 275 W CA -1.635 55.611 57.345 -0.164 0.000 1.774 275 W CB 0.138 29.467 29.460 -0.218 0.000 1.950 275 W HN -0.100 nan 8.180 nan 0.000 0.384 276 P HA 0.091 nan 4.420 nan 0.000 0.275 276 P C 0.406 177.742 177.300 0.060 0.000 1.266 276 P CA 0.484 63.612 63.100 0.046 0.000 0.793 276 P CB 1.150 32.851 31.700 0.001 0.000 1.074 277 Q N 0.000 119.827 119.800 0.045 0.000 2.315 277 Q HA 0.000 4.330 4.340 -0.017 0.000 0.214 277 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 277 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 277 Q HN 0.000 nan 8.270 nan 0.000 0.481