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 1i7p_1_A DATA FIRST_RESID 29 DATA SEQUENCE HHHMITLENP DIKYPLRLID KEILSHDTRR FRFALPSPQH ILGLPIGQHI DATA SEQUENCE YLSTRIDGNL VIRPYTPVSS DDDKGFVDLV VKVYFKETHP KFPAGGKMSQ DATA SEQUENCE YLENMNIGDT IEFRGPNGLL VYQGKGKFAI RADKKSNPVV RTVKSVGMIA DATA SEQUENCE GGTGITPMLQ VIRAVLKDPN DHTVCYLLFA NQSEKDILLR PELEELRNEH DATA SEQUENCE SSRFKLWYTV DKAPDAWDYS QGFVNEEMIR DHLPPPGEET LILMCGPPPM DATA SEQUENCE IQFACLPNLE RVGHPKERCF TF 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 29 H HA 0.000 nan 4.556 nan 0.000 0.296 29 H C 0.000 175.216 175.328 -0.186 0.000 0.993 29 H CA 0.000 55.929 56.048 -0.199 0.000 1.023 29 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 30 H N 0.865 119.907 119.070 -0.047 0.000 2.384 30 H HA 0.028 4.585 4.556 0.001 0.000 0.300 30 H C 0.163 175.250 175.328 -0.401 0.000 1.057 30 H CA 0.662 56.539 56.048 -0.286 0.000 1.370 30 H CB 0.526 30.000 29.762 -0.480 0.000 1.417 30 H HN 0.483 nan 8.280 nan 0.000 0.527 31 H N -0.449 118.679 119.070 0.097 0.000 2.615 31 H HA 0.202 4.758 4.556 0.001 0.000 0.346 31 H C -0.359 174.925 175.328 -0.074 0.000 1.200 31 H CA -0.903 55.143 56.048 -0.005 0.000 1.264 31 H CB 1.482 31.227 29.762 -0.028 0.000 1.699 31 H HN 0.038 nan 8.280 nan 0.000 0.567 32 M N 3.721 123.328 119.600 0.011 0.000 2.821 32 M HA 0.204 4.685 4.480 0.001 0.000 0.305 32 M C -0.970 175.210 176.300 -0.200 0.000 1.466 32 M CA -0.038 55.160 55.300 -0.169 0.000 1.526 32 M CB -0.785 31.624 32.600 -0.318 0.000 1.321 32 M HN 0.458 nan 8.290 nan 0.000 0.492 33 I N -0.419 120.069 120.570 -0.136 0.000 2.924 33 I HA 0.476 4.647 4.170 0.001 0.000 0.316 33 I C 0.348 176.430 176.117 -0.059 0.000 1.014 33 I CA -0.896 60.329 61.300 -0.124 0.000 1.106 33 I CB 1.542 39.408 38.000 -0.223 0.000 1.311 33 I HN 0.327 nan 8.210 nan 0.000 0.502 34 T N 2.182 116.657 114.554 -0.132 0.000 2.901 34 T HA 0.259 4.609 4.350 0.001 0.000 0.252 34 T C 1.072 175.415 174.700 -0.594 0.000 1.035 34 T CA 0.667 62.589 62.100 -0.298 0.000 1.142 34 T CB -0.201 68.468 68.868 -0.331 0.000 0.869 34 T HN 0.415 nan 8.240 nan 0.000 0.442 35 L N 2.699 123.677 121.223 -0.408 0.000 2.437 35 L HA 0.248 4.589 4.340 0.001 0.000 0.243 35 L C 1.356 178.154 176.870 -0.121 0.000 1.346 35 L CA -0.059 54.613 54.840 -0.280 0.000 1.233 35 L CB -0.321 41.681 42.059 -0.096 0.000 1.436 35 L HN 0.272 nan 8.230 nan 0.000 0.416 36 E N 0.658 120.835 120.200 -0.039 0.000 2.106 36 E HA -0.099 4.251 4.350 0.001 0.000 0.192 36 E C 0.654 177.444 176.600 0.317 0.000 0.984 36 E CA 0.770 57.255 56.400 0.142 0.000 0.806 36 E CB 0.189 30.009 29.700 0.200 0.000 0.750 36 E HN 0.440 nan 8.360 nan 0.000 0.458 37 N N -0.710 118.176 118.700 0.309 0.000 2.397 37 N HA 0.079 4.820 4.740 0.001 0.000 0.291 37 N C -2.371 173.265 175.510 0.210 0.000 1.065 37 N CA -2.033 51.149 53.050 0.221 0.000 0.884 37 N CB 1.754 40.337 38.487 0.159 0.000 1.551 37 N HN -0.288 nan 8.380 nan 0.000 0.487 38 P HA 0.005 nan 4.420 nan 0.000 0.225 38 P C -0.249 177.102 177.300 0.084 0.000 1.148 38 P CA 0.899 64.077 63.100 0.130 0.000 0.779 38 P CB 0.507 32.266 31.700 0.098 0.000 0.780 39 D N -0.400 120.031 120.400 0.051 0.000 2.339 39 D HA 0.151 4.791 4.640 0.001 0.000 0.217 39 D C 0.934 177.212 176.300 -0.037 0.000 1.050 39 D CA 0.238 54.242 54.000 0.006 0.000 0.856 39 D CB 0.395 41.195 40.800 -0.001 0.000 0.922 39 D HN 0.308 nan 8.370 nan 0.000 0.518 40 I N 0.631 121.163 120.570 -0.062 0.000 2.460 40 I HA 0.204 4.374 4.170 0.001 0.000 0.298 40 I C 0.095 176.011 176.117 -0.335 0.000 0.989 40 I CA -0.907 60.248 61.300 -0.241 0.000 1.173 40 I CB 1.552 39.318 38.000 -0.390 0.000 1.338 40 I HN -0.502 nan 8.210 nan 0.000 0.456 41 K N 4.791 124.985 120.400 -0.342 0.000 2.185 41 K HA 0.447 4.767 4.320 0.001 0.000 0.269 41 K C -1.490 174.905 176.600 -0.342 0.000 0.987 41 K CA -0.261 55.899 56.287 -0.213 0.000 0.865 41 K CB 0.741 33.186 32.500 -0.092 0.000 1.090 41 K HN 0.236 nan 8.250 nan 0.000 0.450 42 Y N 3.482 123.823 120.300 0.068 0.000 2.356 42 Y HA 0.314 4.865 4.550 0.001 0.000 0.334 42 Y C -2.059 173.878 175.900 0.061 0.000 0.958 42 Y CA -2.762 55.365 58.100 0.044 0.000 1.196 42 Y CB 1.445 39.914 38.460 0.016 0.000 1.137 42 Y HN 0.459 nan 8.280 nan 0.000 0.485 43 P HA 0.204 nan 4.420 nan 0.000 0.281 43 P C -0.790 176.573 177.300 0.106 0.000 1.286 43 P CA 0.087 63.262 63.100 0.125 0.000 0.772 43 P CB 0.609 32.358 31.700 0.082 0.000 0.862 44 L N 3.325 124.608 121.223 0.100 0.000 2.325 44 L HA 0.535 4.875 4.340 0.001 0.000 0.278 44 L C 0.904 177.900 176.870 0.210 0.000 1.023 44 L CA -1.006 53.860 54.840 0.042 0.000 0.811 44 L CB 1.883 43.797 42.059 -0.243 0.000 1.249 44 L HN 0.278 nan 8.230 nan 0.000 0.431 45 R N 2.317 122.936 120.500 0.198 0.000 2.340 45 R HA 0.317 4.657 4.340 0.001 0.000 0.300 45 R C -0.716 175.753 176.300 0.281 0.000 1.069 45 R CA -0.804 55.427 56.100 0.219 0.000 0.984 45 R CB 1.006 31.372 30.300 0.110 0.000 1.003 45 R HN 0.449 nan 8.270 nan 0.000 0.459 46 L N 6.709 128.068 121.223 0.227 0.000 2.433 46 L HA 0.133 4.473 4.340 0.001 0.000 0.275 46 L C 0.315 177.132 176.870 -0.089 0.000 1.128 46 L CA 0.396 55.171 54.840 -0.109 0.000 0.875 46 L CB 0.874 42.864 42.059 -0.115 0.000 1.171 46 L HN 0.831 nan 8.230 nan 0.000 0.463 47 I N 0.431 120.920 120.570 -0.135 0.000 4.181 47 I HA 0.555 4.725 4.170 0.001 0.000 0.331 47 I C -0.093 175.958 176.117 -0.109 0.000 1.312 47 I CA 0.229 61.480 61.300 -0.083 0.000 1.146 47 I CB 0.102 38.075 38.000 -0.045 0.000 1.074 47 I HN 0.482 nan 8.210 nan 0.000 0.402 48 D N 0.717 121.023 120.400 -0.155 0.000 2.623 48 D HA 0.513 5.154 4.640 0.001 0.000 0.241 48 D C -1.575 174.628 176.300 -0.162 0.000 1.241 48 D CA -0.491 53.422 54.000 -0.145 0.000 0.788 48 D CB 2.341 43.045 40.800 -0.160 0.000 1.413 48 D HN 0.154 nan 8.370 nan 0.000 0.429 49 K N 1.148 121.454 120.400 -0.157 0.000 2.542 49 K HA 0.445 4.766 4.320 0.001 0.000 0.259 49 K C -1.718 174.752 176.600 -0.218 0.000 0.932 49 K CA -0.623 55.532 56.287 -0.220 0.000 0.820 49 K CB 1.924 34.330 32.500 -0.158 0.000 1.345 49 K HN 0.388 nan 8.250 nan 0.000 0.432 50 E N 4.288 124.320 120.200 -0.282 0.000 2.272 50 E HA 0.305 4.655 4.350 0.001 0.000 0.269 50 E C -1.251 175.216 176.600 -0.221 0.000 0.877 50 E CA -0.889 55.387 56.400 -0.206 0.000 0.755 50 E CB 1.241 30.842 29.700 -0.166 0.000 1.192 50 E HN 0.471 nan 8.360 nan 0.000 0.422 51 I N 6.049 126.529 120.570 -0.150 0.000 2.281 51 I HA 0.071 4.242 4.170 0.001 0.000 0.293 51 I C 1.036 177.099 176.117 -0.089 0.000 1.085 51 I CA 0.153 61.379 61.300 -0.123 0.000 1.257 51 I CB 0.655 38.606 38.000 -0.081 0.000 1.430 51 I HN 0.639 nan 8.210 nan 0.000 0.489 52 L N 3.777 124.944 121.223 -0.093 0.000 2.095 52 L HA 0.057 4.398 4.340 0.001 0.000 0.204 52 L C 1.022 177.878 176.870 -0.024 0.000 1.080 52 L CA 0.629 55.436 54.840 -0.056 0.000 0.759 52 L CB -0.500 41.525 42.059 -0.056 0.000 0.914 52 L HN 0.774 nan 8.230 nan 0.000 0.439 53 S N -3.727 111.965 115.700 -0.013 0.000 2.727 53 S HA 0.144 4.615 4.470 0.001 0.000 0.278 53 S C 0.704 175.340 174.600 0.059 0.000 1.186 53 S CA -0.652 57.567 58.200 0.031 0.000 0.836 53 S CB 0.894 64.118 63.200 0.041 0.000 1.186 53 S HN 0.167 nan 8.310 nan 0.000 0.499 54 H N 1.362 120.453 119.070 0.035 0.000 2.357 54 H HA -0.143 4.414 4.556 0.001 0.000 0.296 54 H C 0.534 175.970 175.328 0.180 0.000 1.108 54 H CA 2.672 58.765 56.048 0.075 0.000 1.273 54 H CB -0.148 29.649 29.762 0.058 0.000 1.367 54 H HN 0.810 nan 8.280 nan 0.000 0.498 55 D N 0.044 120.527 120.400 0.139 0.000 2.538 55 D HA 0.039 4.680 4.640 0.001 0.000 0.231 55 D C -0.150 176.115 176.300 -0.058 0.000 1.229 55 D CA -0.104 53.949 54.000 0.088 0.000 0.828 55 D CB -0.218 40.696 40.800 0.190 0.000 1.035 55 D HN 0.295 nan 8.370 nan 0.000 0.495 56 T N -2.205 112.321 114.554 -0.047 0.000 2.893 56 T HA 0.788 5.139 4.350 0.001 0.000 0.293 56 T C -0.255 174.373 174.700 -0.120 0.000 1.027 56 T CA -0.928 61.127 62.100 -0.076 0.000 0.988 56 T CB 2.822 71.666 68.868 -0.041 0.000 1.043 56 T HN -0.047 nan 8.240 nan 0.000 0.461 57 R N 0.930 121.326 120.500 -0.174 0.000 2.799 57 R HA 0.600 4.940 4.340 0.001 0.000 0.270 57 R C -1.084 174.992 176.300 -0.374 0.000 1.010 57 R CA -0.954 54.925 56.100 -0.368 0.000 0.916 57 R CB 2.439 32.308 30.300 -0.719 0.000 1.228 57 R HN 0.853 nan 8.270 nan 0.000 0.469 58 R N 1.223 121.440 120.500 -0.471 0.000 2.480 58 R HA 0.477 4.818 4.340 0.001 0.000 0.306 58 R C -1.360 174.655 176.300 -0.474 0.000 0.958 58 R CA -0.364 55.559 56.100 -0.296 0.000 0.861 58 R CB 0.861 31.065 30.300 -0.160 0.000 1.171 58 R HN 0.373 nan 8.270 nan 0.000 0.445 59 F N 3.274 123.193 119.950 -0.051 0.000 2.444 59 F HA 0.478 5.005 4.527 0.001 0.000 0.342 59 F C 0.353 176.026 175.800 -0.212 0.000 1.121 59 F CA -0.674 57.221 58.000 -0.176 0.000 0.997 59 F CB 1.703 40.645 39.000 -0.097 0.000 1.130 59 F HN 0.329 nan 8.300 nan 0.000 0.454 60 R N 3.859 124.235 120.500 -0.207 0.000 2.387 60 R HA 0.651 4.992 4.340 0.001 0.000 0.314 60 R C -1.867 174.247 176.300 -0.311 0.000 0.958 60 R CA -0.418 55.609 56.100 -0.120 0.000 0.846 60 R CB 0.813 31.041 30.300 -0.121 0.000 1.147 60 R HN 0.518 nan 8.270 nan 0.000 0.447 61 F N 2.162 122.185 119.950 0.122 0.000 2.508 61 F HA 0.568 5.096 4.527 0.001 0.000 0.325 61 F C 0.517 176.329 175.800 0.021 0.000 1.090 61 F CA -0.887 57.144 58.000 0.051 0.000 0.945 61 F CB 2.029 41.022 39.000 -0.011 0.000 1.156 61 F HN 0.566 nan 8.300 nan 0.000 0.463 62 A N 3.457 126.378 122.820 0.168 0.000 2.371 62 A HA 0.655 4.975 4.320 0.001 0.000 0.257 62 A C -0.294 177.293 177.584 0.006 0.000 1.089 62 A CA -0.427 51.667 52.037 0.094 0.000 0.794 62 A CB 0.305 19.341 19.000 0.060 0.000 1.029 62 A HN 0.797 nan 8.150 nan 0.000 0.488 63 L N 1.871 123.075 121.223 -0.032 0.000 2.472 63 L HA 0.272 4.612 4.340 0.001 0.000 0.256 63 L C -1.293 175.458 176.870 -0.197 0.000 1.111 63 L CA -1.776 52.979 54.840 -0.142 0.000 0.800 63 L CB 0.465 42.453 42.059 -0.120 0.000 1.286 63 L HN 0.480 nan 8.230 nan 0.000 0.479 64 P HA -0.111 nan 4.420 nan 0.000 0.218 64 P C -0.222 176.881 177.300 -0.329 0.000 1.146 64 P CA 0.940 63.778 63.100 -0.436 0.000 0.813 64 P CB 0.192 31.475 31.700 -0.695 0.000 0.778 65 S N -4.662 110.879 115.700 -0.265 0.000 2.596 65 S HA 0.454 4.925 4.470 0.001 0.000 0.270 65 S C -2.641 172.011 174.600 0.086 0.000 1.155 65 S CA -1.465 56.747 58.200 0.021 0.000 0.827 65 S CB 1.442 64.766 63.200 0.207 0.000 1.130 65 S HN -0.311 nan 8.310 nan 0.000 0.467 66 P HA 0.050 nan 4.420 nan 0.000 0.225 66 P C 0.572 177.915 177.300 0.073 0.000 1.148 66 P CA 1.007 64.152 63.100 0.075 0.000 0.779 66 P CB 0.025 31.762 31.700 0.061 0.000 0.780 67 Q N -2.686 117.170 119.800 0.094 0.000 2.319 67 Q HA 0.065 4.405 4.340 0.001 0.000 0.202 67 Q C 0.214 176.218 176.000 0.006 0.000 0.896 67 Q CA 0.282 56.109 55.803 0.040 0.000 0.942 67 Q CB -0.460 28.287 28.738 0.016 0.000 1.083 67 Q HN 0.415 nan 8.270 nan 0.000 0.510 68 H N -0.101 118.934 119.070 -0.058 0.000 2.546 68 H HA 0.396 4.952 4.556 0.001 0.000 0.365 68 H C 0.144 175.398 175.328 -0.125 0.000 1.220 68 H CA -0.271 55.726 56.048 -0.085 0.000 1.386 68 H CB 0.668 30.372 29.762 -0.095 0.000 1.510 68 H HN 0.171 nan 8.280 nan 0.000 0.591 69 I N -0.543 120.007 120.570 -0.034 0.000 2.957 69 I HA 0.227 4.397 4.170 0.001 0.000 0.310 69 I C 0.426 176.479 176.117 -0.107 0.000 1.063 69 I CA -1.081 60.151 61.300 -0.113 0.000 1.033 69 I CB 1.520 39.433 38.000 -0.144 0.000 1.230 69 I HN 0.395 nan 8.210 nan 0.000 0.447 70 L N 3.419 124.558 121.223 -0.141 0.000 2.005 70 L HA 0.278 4.619 4.340 0.001 0.000 0.207 70 L C 1.350 178.141 176.870 -0.132 0.000 1.072 70 L CA 2.411 57.167 54.840 -0.140 0.000 0.744 70 L CB -0.804 41.186 42.059 -0.115 0.000 0.895 70 L HN 1.156 nan 8.230 nan 0.000 0.433 71 G N -0.107 108.627 108.800 -0.110 0.000 2.414 71 G HA2 -0.195 3.766 3.960 0.001 0.000 0.256 71 G HA3 -0.195 3.766 3.960 0.001 0.000 0.256 71 G C -0.569 174.288 174.900 -0.071 0.000 1.128 71 G CA 0.175 45.211 45.100 -0.107 0.000 0.944 71 G HN 0.427 nan 8.290 nan 0.000 0.500 72 L N 1.284 122.480 121.223 -0.045 0.000 2.318 72 L HA 0.706 5.046 4.340 0.001 0.000 0.277 72 L C -2.002 174.865 176.870 -0.005 0.000 1.008 72 L CA -2.281 52.549 54.840 -0.016 0.000 0.846 72 L CB 1.264 43.322 42.059 -0.001 0.000 1.220 72 L HN -0.009 nan 8.230 nan 0.000 0.423 73 P HA 0.111 nan 4.420 nan 0.000 0.267 73 P C -0.433 176.888 177.300 0.035 0.000 1.200 73 P CA -0.237 62.873 63.100 0.016 0.000 0.772 73 P CB 0.335 32.047 31.700 0.020 0.000 0.855 74 I N 1.899 122.495 120.570 0.044 0.000 2.683 74 I HA 0.099 4.269 4.170 0.001 0.000 0.286 74 I C 1.776 177.971 176.117 0.130 0.000 1.175 74 I CA 1.201 62.548 61.300 0.079 0.000 1.429 74 I CB -0.872 37.198 38.000 0.116 0.000 1.371 74 I HN 0.826 nan 8.210 nan 0.000 0.569 75 G N 5.275 114.175 108.800 0.167 0.000 2.232 75 G HA2 -0.185 3.775 3.960 0.001 0.000 0.226 75 G HA3 -0.185 3.775 3.960 0.001 0.000 0.226 75 G C 0.296 175.394 174.900 0.330 0.000 0.996 75 G CA -0.387 44.902 45.100 0.315 0.000 0.626 75 G HN 0.568 nan 8.290 nan 0.000 0.509 76 Q N 0.432 120.335 119.800 0.172 0.000 2.240 76 Q HA 0.647 4.988 4.340 0.001 0.000 0.260 76 Q C 0.056 176.099 176.000 0.071 0.000 1.018 76 Q CA -0.736 55.131 55.803 0.107 0.000 0.898 76 Q CB 1.441 30.189 28.738 0.016 0.000 1.301 76 Q HN 0.754 nan 8.270 nan 0.000 0.469 77 H N -1.125 117.958 119.070 0.021 0.000 2.941 77 H HA 0.670 5.226 4.556 0.001 0.000 0.344 77 H C -0.818 174.466 175.328 -0.073 0.000 1.235 77 H CA -1.015 54.995 56.048 -0.063 0.000 1.149 77 H CB 0.891 30.551 29.762 -0.169 0.000 1.885 77 H HN 0.564 nan 8.280 nan 0.000 0.558 78 I N -1.907 118.676 120.570 0.022 0.000 3.100 78 I HA 0.560 4.731 4.170 0.001 0.000 0.312 78 I C -1.375 174.670 176.117 -0.120 0.000 1.063 78 I CA -1.247 60.069 61.300 0.028 0.000 1.031 78 I CB 1.239 39.339 38.000 0.166 0.000 1.243 78 I HN 0.451 nan 8.210 nan 0.000 0.483 79 Y N 1.504 121.858 120.300 0.091 0.000 2.462 79 Y HA 0.732 5.283 4.550 0.001 0.000 0.346 79 Y C -0.640 175.195 175.900 -0.108 0.000 0.976 79 Y CA -0.707 57.419 58.100 0.045 0.000 1.044 79 Y CB 1.925 40.412 38.460 0.044 0.000 1.230 79 Y HN 0.397 nan 8.280 nan 0.000 0.455 80 L N 2.830 124.065 121.223 0.022 0.000 2.331 80 L HA 0.780 5.120 4.340 0.001 0.000 0.275 80 L C -0.433 176.397 176.870 -0.066 0.000 1.022 80 L CA -0.656 54.050 54.840 -0.222 0.000 0.812 80 L CB 1.862 43.703 42.059 -0.362 0.000 1.257 80 L HN 0.772 nan 8.230 nan 0.000 0.435 81 S N 0.339 115.970 115.700 -0.116 0.000 2.541 81 S HA 0.821 5.291 4.470 0.001 0.000 0.271 81 S C -0.754 173.750 174.600 -0.159 0.000 1.133 81 S CA -0.685 57.455 58.200 -0.102 0.000 0.876 81 S CB 2.445 65.607 63.200 -0.062 0.000 1.105 81 S HN 0.681 nan 8.310 nan 0.000 0.470 82 T N 0.441 114.870 114.554 -0.208 0.000 2.733 82 T HA 0.438 4.789 4.350 0.001 0.000 0.312 82 T C -1.875 172.675 174.700 -0.251 0.000 1.590 82 T CA -0.798 61.137 62.100 -0.275 0.000 1.005 82 T CB 1.264 69.796 68.868 -0.560 0.000 1.528 82 T HN 0.747 nan 8.240 nan 0.000 0.496 83 R N 1.659 122.037 120.500 -0.203 0.000 2.265 83 R HA 0.665 5.006 4.340 0.001 0.000 0.319 83 R C -0.629 175.594 176.300 -0.128 0.000 1.006 83 R CA -0.655 55.370 56.100 -0.124 0.000 0.880 83 R CB 1.029 31.295 30.300 -0.056 0.000 1.077 83 R HN 0.561 nan 8.270 nan 0.000 0.454 84 I N 0.633 121.151 120.570 -0.086 0.000 2.534 84 I HA 0.228 4.399 4.170 0.001 0.000 0.288 84 I C -0.466 175.661 176.117 0.015 0.000 1.077 84 I CA -0.314 60.976 61.300 -0.017 0.000 1.051 84 I CB 1.939 39.917 38.000 -0.036 0.000 1.234 84 I HN 0.684 nan 8.210 nan 0.000 0.425 85 D N 5.176 125.603 120.400 0.045 0.000 2.837 85 D HA -0.149 4.491 4.640 0.001 0.000 0.230 85 D C 1.118 177.431 176.300 0.021 0.000 1.152 85 D CA 2.137 56.160 54.000 0.038 0.000 0.736 85 D CB -1.121 39.702 40.800 0.038 0.000 1.084 85 D HN 1.888 nan 8.370 nan 0.000 0.429 86 G N -1.169 107.641 108.800 0.016 0.000 2.162 86 G HA2 -0.331 3.629 3.960 0.001 0.000 0.260 86 G HA3 -0.331 3.629 3.960 0.001 0.000 0.260 86 G C 0.190 175.087 174.900 -0.005 0.000 0.976 86 G CA 0.357 45.461 45.100 0.007 0.000 0.655 86 G HN 0.591 nan 8.290 nan 0.000 0.533 87 N N -0.715 117.977 118.700 -0.012 0.000 2.265 87 N HA 0.571 5.311 4.740 0.001 0.000 0.300 87 N C -0.668 174.818 175.510 -0.040 0.000 1.148 87 N CA -0.700 52.337 53.050 -0.021 0.000 0.772 87 N CB 1.922 40.400 38.487 -0.016 0.000 1.434 87 N HN 0.203 nan 8.380 nan 0.000 0.481 88 L N 1.806 123.003 121.223 -0.044 0.000 2.331 88 L HA 0.383 4.723 4.340 0.001 0.000 0.278 88 L C -0.948 175.885 176.870 -0.062 0.000 1.106 88 L CA -0.047 54.757 54.840 -0.060 0.000 0.824 88 L CB 0.670 42.696 42.059 -0.055 0.000 1.142 88 L HN 0.205 nan 8.230 nan 0.000 0.443 89 V N 6.942 126.807 119.914 -0.081 0.000 2.487 89 V HA 0.522 4.643 4.120 0.001 0.000 0.298 89 V C -0.126 175.932 176.094 -0.059 0.000 1.028 89 V CA -0.462 61.798 62.300 -0.067 0.000 0.860 89 V CB 1.681 33.458 31.823 -0.077 0.000 0.991 89 V HN 0.627 nan 8.190 nan 0.000 0.427 90 I N 5.475 126.030 120.570 -0.026 0.000 2.498 90 I HA 0.692 4.863 4.170 0.001 0.000 0.290 90 I C -0.494 175.676 176.117 0.088 0.000 1.032 90 I CA -0.729 60.580 61.300 0.016 0.000 1.073 90 I CB 2.065 40.039 38.000 -0.043 0.000 1.251 90 I HN 0.410 nan 8.210 nan 0.000 0.426 91 R N 5.550 126.156 120.500 0.176 0.000 2.651 91 R HA 0.522 4.862 4.340 0.001 0.000 0.278 91 R C -2.922 173.378 176.300 0.000 0.000 1.010 91 R CA -1.850 54.307 56.100 0.096 0.000 0.896 91 R CB 2.637 32.969 30.300 0.054 0.000 1.211 91 R HN 0.274 nan 8.270 nan 0.000 0.456 92 P HA 0.414 nan 4.420 nan 0.000 0.286 92 P C -1.335 175.439 177.300 -0.877 0.000 1.261 92 P CA -0.342 62.358 63.100 -0.666 0.000 0.821 92 P CB 0.924 32.143 31.700 -0.801 0.000 1.013 93 Y N -0.936 119.219 120.300 -0.242 0.000 2.504 93 Y HA 0.343 4.894 4.550 0.001 0.000 0.344 93 Y C 0.285 176.141 175.900 -0.072 0.000 1.023 93 Y CA -0.472 57.547 58.100 -0.134 0.000 1.020 93 Y CB 2.209 40.613 38.460 -0.095 0.000 1.282 93 Y HN 0.141 nan 8.280 nan 0.000 0.454 94 T N 5.116 119.709 114.554 0.064 0.000 2.788 94 T HA 0.394 4.744 4.350 0.001 0.000 0.296 94 T C -2.652 172.100 174.700 0.087 0.000 1.009 94 T CA -1.584 60.542 62.100 0.044 0.000 0.949 94 T CB 0.976 69.804 68.868 -0.066 0.000 0.946 94 T HN 0.175 nan 8.240 nan 0.000 0.453 95 P HA 0.047 nan 4.420 nan 0.000 0.269 95 P C 1.074 178.423 177.300 0.081 0.000 1.217 95 P CA -0.420 62.760 63.100 0.134 0.000 0.783 95 P CB 0.503 32.289 31.700 0.143 0.000 0.898 96 V N -1.779 118.192 119.914 0.095 0.000 3.590 96 V HA 0.044 4.164 4.120 0.001 0.000 0.265 96 V C 0.719 176.850 176.094 0.062 0.000 1.239 96 V CA 0.667 63.004 62.300 0.060 0.000 1.117 96 V CB -1.020 30.840 31.823 0.063 0.000 0.818 96 V HN 0.533 nan 8.190 nan 0.000 0.451 97 S N 1.838 117.589 115.700 0.086 0.000 2.661 97 S HA 0.709 5.180 4.470 0.001 0.000 0.265 97 S C 0.310 174.906 174.600 -0.007 0.000 1.225 97 S CA 0.204 58.440 58.200 0.059 0.000 0.986 97 S CB 1.298 64.538 63.200 0.067 0.000 1.008 97 S HN 1.164 nan 8.310 nan 0.000 0.565 98 S N -1.186 114.478 115.700 -0.060 0.000 0.000 98 S HA 0.457 4.927 4.470 0.001 0.000 0.000 98 S C -0.501 174.030 174.600 -0.115 0.000 0.000 98 S CA -0.748 57.410 58.200 -0.069 0.000 0.000 98 S CB 0.742 63.909 63.200 -0.055 0.000 0.000 98 S HN 0.489 nan 8.310 nan 0.000 0.000 99 D N 0.717 121.056 120.400 -0.102 0.000 2.392 99 D HA 0.066 4.707 4.640 0.001 0.000 0.228 99 D C 0.506 176.714 176.300 -0.153 0.000 1.003 99 D CA 0.684 54.607 54.000 -0.129 0.000 0.917 99 D CB -0.246 40.489 40.800 -0.108 0.000 0.890 99 D HN 0.471 nan 8.370 nan 0.000 0.532 100 D N 0.376 120.696 120.400 -0.133 0.000 2.277 100 D HA -0.047 4.594 4.640 0.001 0.000 0.208 100 D C 0.125 176.334 176.300 -0.151 0.000 0.962 100 D CA 0.594 54.520 54.000 -0.124 0.000 0.865 100 D CB 0.139 40.889 40.800 -0.082 0.000 0.939 100 D HN 0.217 nan 8.370 nan 0.000 0.510 101 D N 1.491 121.756 120.400 -0.225 0.000 2.312 101 D HA 0.136 4.776 4.640 0.001 0.000 0.252 101 D C 0.312 176.353 176.300 -0.431 0.000 1.150 101 D CA 0.168 53.933 54.000 -0.392 0.000 0.870 101 D CB 1.350 41.726 40.800 -0.707 0.000 1.153 101 D HN -0.054 nan 8.370 nan 0.000 0.457 102 K N 0.525 120.734 120.400 -0.319 0.000 2.206 102 K HA 0.457 4.778 4.320 0.001 0.000 0.264 102 K C 0.843 177.369 176.600 -0.123 0.000 0.967 102 K CA -0.709 55.463 56.287 -0.192 0.000 0.844 102 K CB 2.085 34.538 32.500 -0.077 0.000 1.099 102 K HN 0.614 nan 8.250 nan 0.000 0.441 103 G N 2.561 111.315 108.800 -0.076 0.000 2.225 103 G HA2 -0.279 3.681 3.960 0.001 0.000 0.254 103 G HA3 -0.279 3.681 3.960 0.001 0.000 0.254 103 G C -0.188 174.788 174.900 0.126 0.000 0.988 103 G CA 0.575 45.707 45.100 0.053 0.000 0.625 103 G HN 0.636 nan 8.290 nan 0.000 0.527 104 F N -1.853 118.088 119.950 -0.015 0.000 2.685 104 F HA 0.851 5.379 4.527 0.001 0.000 0.315 104 F C -0.883 174.915 175.800 -0.004 0.000 1.126 104 F CA -1.346 56.648 58.000 -0.010 0.000 0.950 104 F CB 1.733 40.733 39.000 -0.000 0.000 1.360 104 F HN 0.573 nan 8.300 nan 0.000 0.469 105 V N 1.395 121.468 119.914 0.265 0.000 2.709 105 V HA 0.552 4.673 4.120 0.001 0.000 0.308 105 V C -1.763 174.571 176.094 0.400 0.000 1.062 105 V CA -0.260 62.158 62.300 0.196 0.000 0.901 105 V CB 1.843 33.691 31.823 0.042 0.000 1.003 105 V HN 0.862 nan 8.190 nan 0.000 0.425 106 D N 5.804 126.418 120.400 0.357 0.000 2.278 106 D HA 0.574 5.214 4.640 0.001 0.000 0.245 106 D C -0.704 175.765 176.300 0.280 0.000 1.052 106 D CA 0.087 54.273 54.000 0.309 0.000 0.834 106 D CB 2.016 42.962 40.800 0.243 0.000 1.194 106 D HN 0.495 nan 8.370 nan 0.000 0.481 107 L N 1.520 122.933 121.223 0.317 0.000 2.346 107 L HA 0.540 4.880 4.340 0.001 0.000 0.276 107 L C -0.387 176.612 176.870 0.216 0.000 1.006 107 L CA -1.155 53.853 54.840 0.279 0.000 0.817 107 L CB 2.216 44.465 42.059 0.316 0.000 1.272 107 L HN -0.052 nan 8.230 nan 0.000 0.421 108 V N 3.780 123.790 119.914 0.160 0.000 2.398 108 V HA 0.533 4.653 4.120 0.001 0.000 0.286 108 V C -0.160 176.018 176.094 0.139 0.000 1.026 108 V CA -0.474 61.886 62.300 0.100 0.000 0.868 108 V CB 2.191 34.051 31.823 0.063 0.000 0.982 108 V HN 0.457 nan 8.190 nan 0.000 0.443 109 V N 4.699 124.688 119.914 0.125 0.000 2.789 109 V HA 0.485 4.606 4.120 0.001 0.000 0.311 109 V C -0.285 175.828 176.094 0.031 0.000 1.073 109 V CA -1.121 61.269 62.300 0.150 0.000 0.921 109 V CB 2.201 34.190 31.823 0.277 0.000 1.009 109 V HN 0.831 nan 8.190 nan 0.000 0.426 110 K N 2.809 123.178 120.400 -0.051 0.000 2.211 110 K HA 0.653 4.973 4.320 0.001 0.000 0.275 110 K C -1.141 175.219 176.600 -0.400 0.000 1.024 110 K CA -0.417 55.727 56.287 -0.239 0.000 0.887 110 K CB 1.590 33.890 32.500 -0.334 0.000 1.084 110 K HN 0.503 nan 8.250 nan 0.000 0.463 111 V N 5.637 125.291 119.914 -0.434 0.000 2.406 111 V HA 0.156 4.276 4.120 0.001 0.000 0.272 111 V C -0.827 174.853 176.094 -0.691 0.000 1.043 111 V CA -0.608 61.355 62.300 -0.560 0.000 0.915 111 V CB 0.402 31.783 31.823 -0.737 0.000 0.988 111 V HN 0.625 nan 8.190 nan 0.000 0.466 112 Y N 5.070 125.196 120.300 -0.289 0.000 2.676 112 Y HA 0.461 5.011 4.550 0.001 0.000 0.338 112 Y C 0.182 176.011 175.900 -0.118 0.000 1.057 112 Y CA -0.937 57.066 58.100 -0.161 0.000 1.314 112 Y CB -0.025 38.368 38.460 -0.110 0.000 1.164 112 Y HN 0.485 nan 8.280 nan 0.000 0.509 113 F N 2.936 123.003 119.950 0.195 0.000 2.518 113 F HA 0.161 4.688 4.527 0.001 0.000 0.359 113 F C 0.961 176.862 175.800 0.168 0.000 1.118 113 F CA -0.953 57.141 58.000 0.156 0.000 1.287 113 F CB 0.598 39.682 39.000 0.140 0.000 1.132 113 F HN 0.350 nan 8.300 nan 0.000 0.587 114 K N 1.050 121.661 120.400 0.353 0.000 2.180 114 K HA 0.170 4.491 4.320 0.001 0.000 0.251 114 K C -0.182 176.549 176.600 0.219 0.000 1.014 114 K CA -0.510 55.924 56.287 0.244 0.000 0.913 114 K CB 0.238 32.849 32.500 0.185 0.000 1.008 114 K HN 0.722 nan 8.250 nan 0.000 0.490 115 E N -0.307 120.000 120.200 0.179 0.000 2.228 115 E HA -0.243 4.108 4.350 0.001 0.000 0.213 115 E C -0.449 176.240 176.600 0.148 0.000 1.282 115 E CA 0.760 57.244 56.400 0.140 0.000 0.707 115 E CB -1.289 28.470 29.700 0.099 0.000 1.150 115 E HN 0.792 nan 8.360 nan 0.000 0.362 116 T N -2.159 112.518 114.554 0.206 0.000 3.048 116 T HA 0.029 4.380 4.350 0.001 0.000 0.254 116 T C -0.266 174.565 174.700 0.219 0.000 0.942 116 T CA 0.082 62.307 62.100 0.207 0.000 0.931 116 T CB 0.320 69.363 68.868 0.293 0.000 1.220 116 T HN 0.410 nan 8.240 nan 0.000 0.503 117 H N 2.527 121.706 119.070 0.180 0.000 2.589 117 H HA 0.337 4.894 4.556 0.001 0.000 0.335 117 H C -1.885 173.511 175.328 0.114 0.000 1.019 117 H CA -2.145 54.009 56.048 0.177 0.000 1.213 117 H CB 2.253 32.194 29.762 0.299 0.000 1.472 117 H HN -0.157 nan 8.280 nan 0.000 0.508 118 P HA -0.187 nan 4.420 nan 0.000 0.221 118 P C 0.363 177.711 177.300 0.080 0.000 1.145 118 P CA 1.267 64.405 63.100 0.063 0.000 0.795 118 P CB 0.381 32.059 31.700 -0.037 0.000 0.775 119 K N -1.599 118.935 120.400 0.224 0.000 2.393 119 K HA 0.127 4.448 4.320 0.001 0.000 0.193 119 K C -0.016 176.117 176.600 -0.779 0.000 1.026 119 K CA 0.421 56.511 56.287 -0.327 0.000 1.064 119 K CB 0.168 32.336 32.500 -0.553 0.000 0.833 119 K HN 0.183 nan 8.250 nan 0.000 0.521 120 F N 0.837 120.841 119.950 0.089 0.000 2.708 120 F HA 0.209 4.737 4.527 0.001 0.000 0.344 120 F C -1.927 173.917 175.800 0.073 0.000 1.447 120 F CA -2.106 55.900 58.000 0.010 0.000 1.140 120 F CB 1.208 40.144 39.000 -0.106 0.000 1.657 120 F HN -0.157 nan 8.300 nan 0.000 0.598 121 P HA -0.212 nan 4.420 nan 0.000 0.218 121 P C 1.380 178.774 177.300 0.156 0.000 1.148 121 P CA 1.578 64.769 63.100 0.153 0.000 0.822 121 P CB 0.383 32.139 31.700 0.094 0.000 0.784 122 A N -0.617 122.294 122.820 0.152 0.000 2.119 122 A HA 0.384 4.705 4.320 0.001 0.000 0.216 122 A C 1.338 179.009 177.584 0.144 0.000 1.152 122 A CA 0.990 53.106 52.037 0.131 0.000 0.708 122 A CB -1.223 17.840 19.000 0.106 0.000 0.805 122 A HN 0.420 nan 8.150 nan 0.000 0.460 123 G N -1.734 107.168 108.800 0.170 0.000 2.698 123 G HA2 0.207 4.168 3.960 0.001 0.000 0.233 123 G HA3 0.207 4.168 3.960 0.001 0.000 0.233 123 G C 0.372 175.317 174.900 0.075 0.000 1.352 123 G CA -0.252 44.940 45.100 0.153 0.000 0.879 123 G HN 1.458 nan 8.290 nan 0.000 0.567 124 G N -0.731 108.130 108.800 0.102 0.000 2.348 124 G HA2 0.572 4.533 3.960 0.001 0.000 0.312 124 G HA3 0.572 4.533 3.960 0.001 0.000 0.312 124 G C 0.789 175.743 174.900 0.090 0.000 1.126 124 G CA 0.462 45.608 45.100 0.077 0.000 0.865 124 G HN 0.766 nan 8.290 nan 0.000 0.474 125 K N 1.542 121.982 120.400 0.066 0.000 1.973 125 K HA -0.120 4.200 4.320 0.001 0.000 0.212 125 K C 2.352 179.010 176.600 0.096 0.000 1.047 125 K CA 1.367 57.697 56.287 0.073 0.000 0.937 125 K CB -0.155 32.368 32.500 0.038 0.000 0.721 125 K HN 0.484 nan 8.250 nan 0.000 0.440 126 M N 1.474 121.126 119.600 0.086 0.000 2.175 126 M HA -0.128 4.352 4.480 0.001 0.000 0.264 126 M C 2.155 178.516 176.300 0.103 0.000 1.063 126 M CA 1.761 57.117 55.300 0.093 0.000 1.119 126 M CB -0.283 32.387 32.600 0.118 0.000 1.377 126 M HN 0.167 nan 8.290 nan 0.000 0.415 127 S N -0.801 114.965 115.700 0.111 0.000 2.383 127 S HA -0.182 4.288 4.470 0.001 0.000 0.227 127 S C 1.885 176.489 174.600 0.006 0.000 1.026 127 S CA 1.261 59.491 58.200 0.050 0.000 0.981 127 S CB -0.760 62.466 63.200 0.044 0.000 0.818 127 S HN 0.699 nan 8.310 nan 0.000 0.472 128 Q N -0.645 119.180 119.800 0.042 0.000 2.172 128 Q HA -0.004 4.337 4.340 0.001 0.000 0.200 128 Q C 1.868 177.910 176.000 0.070 0.000 0.964 128 Q CA 1.248 57.078 55.803 0.045 0.000 0.855 128 Q CB -0.308 28.485 28.738 0.091 0.000 0.918 128 Q HN 0.785 nan 8.270 nan 0.000 0.444 129 Y N 1.188 121.476 120.300 -0.020 0.000 2.181 129 Y HA -0.226 4.324 4.550 0.001 0.000 0.288 129 Y C 1.764 177.614 175.900 -0.084 0.000 1.146 129 Y CA 1.300 59.380 58.100 -0.033 0.000 1.164 129 Y CB -0.035 38.403 38.460 -0.037 0.000 0.982 129 Y HN 0.008 nan 8.280 nan 0.000 0.515 130 L N -0.041 121.159 121.223 -0.039 0.000 2.017 130 L HA -0.211 4.130 4.340 0.001 0.000 0.208 130 L C 2.461 179.172 176.870 -0.266 0.000 1.073 130 L CA 1.847 56.475 54.840 -0.353 0.000 0.745 130 L CB -0.660 40.966 42.059 -0.721 0.000 0.894 130 L HN 0.177 nan 8.230 nan 0.000 0.432 131 E N 0.509 120.701 120.200 -0.014 0.000 2.209 131 E HA -0.215 4.136 4.350 0.001 0.000 0.196 131 E C 1.587 178.231 176.600 0.073 0.000 0.993 131 E CA 1.266 57.767 56.400 0.168 0.000 0.819 131 E CB -0.051 29.734 29.700 0.141 0.000 0.745 131 E HN 0.367 nan 8.360 nan 0.000 0.477 132 N N -0.468 118.201 118.700 -0.052 0.000 2.336 132 N HA 0.081 4.821 4.740 0.001 0.000 0.189 132 N C -0.105 175.307 175.510 -0.163 0.000 1.113 132 N CA 0.183 53.176 53.050 -0.095 0.000 0.858 132 N CB 0.052 38.464 38.487 -0.124 0.000 0.970 132 N HN 0.280 nan 8.380 nan 0.000 0.471 133 M N 0.729 120.215 119.600 -0.190 0.000 2.240 133 M HA 0.100 4.580 4.480 0.001 0.000 0.333 133 M C 0.210 176.481 176.300 -0.048 0.000 1.110 133 M CA 0.205 55.411 55.300 -0.157 0.000 1.173 133 M CB 0.494 33.019 32.600 -0.125 0.000 1.458 133 M HN -0.091 nan 8.290 nan 0.000 0.458 134 N N 1.400 120.079 118.700 -0.034 0.000 2.456 134 N HA 0.399 5.140 4.740 0.001 0.000 0.296 134 N C -0.826 174.684 175.510 0.001 0.000 1.102 134 N CA -0.599 52.445 53.050 -0.011 0.000 0.924 134 N CB 1.210 39.691 38.487 -0.011 0.000 1.186 134 N HN 0.387 nan 8.380 nan 0.000 0.492 135 I N 0.955 121.523 120.570 -0.003 0.000 2.775 135 I HA 0.012 4.183 4.170 0.001 0.000 0.290 135 I C 1.690 177.810 176.117 0.005 0.000 1.203 135 I CA 1.240 62.535 61.300 -0.009 0.000 1.433 135 I CB -0.257 37.731 38.000 -0.020 0.000 1.354 135 I HN 0.883 nan 8.210 nan 0.000 0.579 136 G N 3.489 112.300 108.800 0.018 0.000 2.254 136 G HA2 -0.213 3.747 3.960 0.001 0.000 0.225 136 G HA3 -0.213 3.747 3.960 0.001 0.000 0.225 136 G C 0.199 175.132 174.900 0.056 0.000 1.003 136 G CA -0.163 44.956 45.100 0.032 0.000 0.622 136 G HN 0.550 nan 8.290 nan 0.000 0.507 137 D N 1.624 122.061 120.400 0.062 0.000 2.357 137 D HA 0.531 5.172 4.640 0.001 0.000 0.242 137 D C 1.087 177.475 176.300 0.147 0.000 1.153 137 D CA 1.193 55.244 54.000 0.085 0.000 0.918 137 D CB 1.191 42.028 40.800 0.061 0.000 1.181 137 D HN 0.556 nan 8.370 nan 0.000 0.435 138 T N -1.761 112.886 114.554 0.154 0.000 2.942 138 T HA 0.716 5.067 4.350 0.001 0.000 0.289 138 T C -0.466 174.353 174.700 0.199 0.000 1.044 138 T CA -0.832 61.382 62.100 0.190 0.000 1.023 138 T CB 1.522 70.471 68.868 0.135 0.000 1.123 138 T HN 0.217 nan 8.240 nan 0.000 0.512 139 I N 0.181 120.862 120.570 0.186 0.000 2.752 139 I HA 0.389 4.559 4.170 0.001 0.000 0.295 139 I C -0.957 175.223 176.117 0.105 0.000 1.219 139 I CA -0.817 60.548 61.300 0.110 0.000 1.030 139 I CB 2.400 40.435 38.000 0.058 0.000 1.259 139 I HN 0.857 nan 8.210 nan 0.000 0.423 140 E N 5.523 125.748 120.200 0.042 0.000 2.344 140 E HA 0.292 4.643 4.350 0.001 0.000 0.270 140 E C -1.456 175.185 176.600 0.069 0.000 1.021 140 E CA 0.213 56.662 56.400 0.081 0.000 0.887 140 E CB 0.666 30.375 29.700 0.015 0.000 0.997 140 E HN 0.276 nan 8.360 nan 0.000 0.429 141 F N 2.196 122.147 119.950 0.002 0.000 2.522 141 F HA 0.460 4.987 4.527 0.001 0.000 0.324 141 F C 0.372 176.264 175.800 0.153 0.000 1.077 141 F CA -0.721 57.302 58.000 0.038 0.000 0.944 141 F CB 1.577 40.577 39.000 0.000 0.000 1.175 141 F HN 0.365 nan 8.300 nan 0.000 0.468 142 R N 1.485 122.180 120.500 0.325 0.000 2.707 142 R HA 0.935 5.276 4.340 0.001 0.000 0.272 142 R C -1.003 175.466 176.300 0.282 0.000 1.011 142 R CA -0.959 55.323 56.100 0.303 0.000 0.893 142 R CB 2.117 32.534 30.300 0.195 0.000 1.233 142 R HN 0.916 nan 8.270 nan 0.000 0.464 143 G N 1.000 109.944 108.800 0.240 0.000 2.343 143 G HA2 0.266 4.226 3.960 0.001 0.000 0.289 143 G HA3 0.266 4.226 3.960 0.001 0.000 0.289 143 G C -3.228 171.746 174.900 0.122 0.000 1.295 143 G CA -0.908 44.289 45.100 0.163 0.000 0.869 143 G HN 0.523 nan 8.290 nan 0.000 0.522 144 P HA 0.372 nan 4.420 nan 0.000 0.281 144 P C -1.066 176.231 177.300 -0.005 0.000 1.249 144 P CA -0.398 62.712 63.100 0.018 0.000 0.810 144 P CB 1.457 33.163 31.700 0.011 0.000 1.008 145 N N -0.171 118.448 118.700 -0.136 0.000 2.242 145 N HA 0.631 5.372 4.740 0.001 0.000 0.292 145 N C -0.646 174.695 175.510 -0.281 0.000 1.125 145 N CA -0.133 52.829 53.050 -0.147 0.000 0.783 145 N CB 2.500 40.992 38.487 0.008 0.000 1.558 145 N HN 0.763 nan 8.380 nan 0.000 0.472 146 G N 0.279 109.082 108.800 0.006 0.000 2.351 146 G HA2 -0.008 3.953 3.960 0.001 0.000 0.472 146 G HA3 -0.008 3.953 3.960 0.001 0.000 0.472 146 G C 0.040 175.057 174.900 0.196 0.000 1.570 146 G CA -0.818 44.395 45.100 0.188 0.000 0.921 146 G HN 0.412 nan 8.290 nan 0.000 0.674 147 L N 0.489 121.888 121.223 0.292 0.000 2.552 147 L HA 0.319 4.659 4.340 0.001 0.000 0.227 147 L C 1.236 178.146 176.870 0.066 0.000 1.146 147 L CA 0.546 55.517 54.840 0.218 0.000 0.858 147 L CB -0.043 42.205 42.059 0.314 0.000 0.969 147 L HN 0.494 nan 8.230 nan 0.000 0.451 148 L N 0.229 121.424 121.223 -0.047 0.000 2.346 148 L HA 0.631 4.971 4.340 0.001 0.000 0.276 148 L C -1.171 175.694 176.870 -0.009 0.000 1.006 148 L CA -0.509 54.180 54.840 -0.251 0.000 0.817 148 L CB 2.257 43.757 42.059 -0.933 0.000 1.272 148 L HN -0.359 nan 8.230 nan 0.000 0.421 149 V N 4.212 124.144 119.914 0.030 0.000 2.577 149 V HA 0.266 4.386 4.120 0.001 0.000 0.303 149 V C -1.222 174.892 176.094 0.033 0.000 1.042 149 V CA -0.586 61.747 62.300 0.054 0.000 0.872 149 V CB 1.718 33.549 31.823 0.014 0.000 0.998 149 V HN 0.607 nan 8.190 nan 0.000 0.423 150 Y N 3.696 123.898 120.300 -0.163 0.000 2.404 150 Y HA 0.306 4.857 4.550 0.001 0.000 0.344 150 Y C 1.193 176.908 175.900 -0.310 0.000 0.995 150 Y CA -0.232 57.584 58.100 -0.473 0.000 1.201 150 Y CB 1.285 39.459 38.460 -0.476 0.000 1.151 150 Y HN 0.723 nan 8.280 nan 0.000 0.517 151 Q N 4.659 124.028 119.800 -0.718 0.000 2.360 151 Q HA 0.303 4.644 4.340 0.001 0.000 0.202 151 Q C 0.615 176.189 176.000 -0.710 0.000 0.915 151 Q CA 0.343 55.827 55.803 -0.532 0.000 0.943 151 Q CB 0.393 28.939 28.738 -0.320 0.000 1.064 151 Q HN 1.029 nan 8.270 nan 0.000 0.511 152 G N 1.823 109.753 108.800 -1.450 0.000 2.690 152 G HA2 -0.228 3.732 3.960 0.001 0.000 0.686 152 G HA3 -0.228 3.732 3.960 0.001 0.000 0.686 152 G C -0.662 173.863 174.900 -0.624 0.000 1.277 152 G CA -0.606 43.879 45.100 -1.024 0.000 0.799 152 G HN 0.173 nan 8.290 nan 0.000 0.613 153 K N -0.724 119.523 120.400 -0.254 0.000 3.156 153 K HA -0.169 4.152 4.320 0.001 0.000 0.266 153 K C 1.580 178.173 176.600 -0.011 0.000 0.966 153 K CA 1.796 58.029 56.287 -0.089 0.000 0.719 153 K CB -1.620 30.816 32.500 -0.107 0.000 1.333 153 K HN 2.745 nan 8.250 nan 0.000 0.468 154 G N -0.029 108.852 108.800 0.135 0.000 2.184 154 G HA2 -0.355 3.605 3.960 0.001 0.000 0.264 154 G HA3 -0.355 3.605 3.960 0.001 0.000 0.264 154 G C -0.069 174.957 174.900 0.209 0.000 0.975 154 G CA 0.836 46.107 45.100 0.285 0.000 0.642 154 G HN 0.396 nan 8.290 nan 0.000 0.536 155 K N -0.165 120.164 120.400 -0.118 0.000 2.227 155 K HA 0.587 4.907 4.320 0.001 0.000 0.280 155 K C -0.880 175.584 176.600 -0.227 0.000 1.041 155 K CA -0.316 55.908 56.287 -0.105 0.000 0.905 155 K CB 0.724 33.118 32.500 -0.177 0.000 1.068 155 K HN 0.092 nan 8.250 nan 0.000 0.470 156 F N 1.146 121.114 119.950 0.029 0.000 2.493 156 F HA 0.363 4.891 4.527 0.001 0.000 0.329 156 F C 0.087 175.872 175.800 -0.025 0.000 1.126 156 F CA -0.835 57.185 58.000 0.034 0.000 0.937 156 F CB 1.883 40.908 39.000 0.041 0.000 1.146 156 F HN 0.468 nan 8.300 nan 0.000 0.442 157 A N 5.900 128.779 122.820 0.099 0.000 2.253 157 A HA 0.791 5.111 4.320 0.001 0.000 0.316 157 A C -0.686 176.914 177.584 0.027 0.000 1.327 157 A CA -0.414 51.648 52.037 0.042 0.000 0.917 157 A CB -0.093 18.907 19.000 0.001 0.000 1.162 157 A HN 0.724 nan 8.150 nan 0.000 0.535 158 I N 2.581 123.160 120.570 0.016 0.000 2.436 158 I HA 0.386 4.557 4.170 0.001 0.000 0.289 158 I C 0.114 176.246 176.117 0.024 0.000 1.010 158 I CA -0.556 60.732 61.300 -0.020 0.000 1.098 158 I CB 2.013 39.981 38.000 -0.054 0.000 1.266 158 I HN 0.640 nan 8.210 nan 0.000 0.434 159 R N 3.597 124.125 120.500 0.047 0.000 2.349 159 R HA 0.500 4.841 4.340 0.001 0.000 0.299 159 R C 0.936 177.287 176.300 0.085 0.000 1.027 159 R CA -0.348 55.788 56.100 0.061 0.000 0.958 159 R CB 1.629 31.967 30.300 0.063 0.000 1.047 159 R HN 0.831 nan 8.270 nan 0.000 0.468 160 A N 2.640 125.498 122.820 0.063 0.000 1.933 160 A HA -0.152 4.169 4.320 0.001 0.000 0.218 160 A C 0.219 177.839 177.584 0.061 0.000 1.175 160 A CA 1.827 53.900 52.037 0.060 0.000 0.628 160 A CB -0.448 18.575 19.000 0.038 0.000 0.814 160 A HN 0.890 nan 8.150 nan 0.000 0.444 161 D N -4.994 115.440 120.400 0.057 0.000 2.692 161 D HA 0.294 4.935 4.640 0.001 0.000 0.290 161 D C -0.026 176.305 176.300 0.052 0.000 1.281 161 D CA -0.686 53.345 54.000 0.052 0.000 0.804 161 D CB 0.265 41.084 40.800 0.033 0.000 1.331 161 D HN -0.127 nan 8.370 nan 0.000 0.432 162 K N -0.655 119.774 120.400 0.049 0.000 2.281 162 K HA -0.081 4.240 4.320 0.001 0.000 0.203 162 K C 0.862 177.481 176.600 0.032 0.000 1.046 162 K CA 1.032 57.346 56.287 0.045 0.000 0.938 162 K CB -0.070 32.453 32.500 0.040 0.000 0.737 162 K HN 0.268 nan 8.250 nan 0.000 0.458 163 K N 0.255 120.671 120.400 0.026 0.000 2.410 163 K HA 0.129 4.450 4.320 0.001 0.000 0.200 163 K C -0.302 176.309 176.600 0.018 0.000 1.023 163 K CA -0.101 56.197 56.287 0.018 0.000 1.149 163 K CB 0.917 33.425 32.500 0.013 0.000 0.859 163 K HN -0.067 nan 8.250 nan 0.000 0.514 164 S N 0.602 116.316 115.700 0.023 0.000 2.607 164 S HA 0.338 4.809 4.470 0.001 0.000 0.303 164 S C -0.371 174.242 174.600 0.021 0.000 1.086 164 S CA -1.043 57.169 58.200 0.021 0.000 0.995 164 S CB 1.333 64.547 63.200 0.024 0.000 1.084 164 S HN 0.134 nan 8.310 nan 0.000 0.507 165 N N 2.808 121.518 118.700 0.016 0.000 2.513 165 N HA 0.352 5.092 4.740 0.001 0.000 0.274 165 N C -2.481 173.039 175.510 0.018 0.000 1.189 165 N CA -1.117 51.941 53.050 0.014 0.000 0.975 165 N CB 0.179 38.671 38.487 0.009 0.000 1.157 165 N HN 0.384 nan 8.380 nan 0.000 0.465 166 P HA 0.132 nan 4.420 nan 0.000 0.275 166 P C -0.614 176.696 177.300 0.017 0.000 1.228 166 P CA -0.217 62.894 63.100 0.019 0.000 0.786 166 P CB 0.917 32.626 31.700 0.015 0.000 0.927 167 V N 3.197 123.124 119.914 0.022 0.000 2.398 167 V HA 0.194 4.315 4.120 0.001 0.000 0.286 167 V C 0.539 176.650 176.094 0.029 0.000 1.026 167 V CA -0.701 61.612 62.300 0.022 0.000 0.868 167 V CB 1.853 33.690 31.823 0.023 0.000 0.982 167 V HN 0.288 nan 8.190 nan 0.000 0.443 168 V N 6.495 126.425 119.914 0.027 0.000 2.567 168 V HA 0.677 4.798 4.120 0.001 0.000 0.289 168 V C 0.179 176.303 176.094 0.050 0.000 1.049 168 V CA -0.517 61.805 62.300 0.037 0.000 0.969 168 V CB 1.582 33.415 31.823 0.016 0.000 0.995 168 V HN 1.057 nan 8.190 nan 0.000 0.471 169 R N 1.440 121.990 120.500 0.083 0.000 2.739 169 R HA 0.775 5.116 4.340 0.001 0.000 0.271 169 R C -1.412 174.969 176.300 0.135 0.000 1.010 169 R CA -0.725 55.430 56.100 0.091 0.000 0.897 169 R CB 2.059 32.408 30.300 0.082 0.000 1.236 169 R HN 0.485 nan 8.270 nan 0.000 0.466 170 T N 1.509 116.135 114.554 0.119 0.000 2.824 170 T HA 0.523 4.874 4.350 0.001 0.000 0.282 170 T C -0.449 174.344 174.700 0.155 0.000 0.993 170 T CA -0.621 61.567 62.100 0.146 0.000 0.967 170 T CB 1.589 70.513 68.868 0.092 0.000 0.960 170 T HN 0.550 nan 8.240 nan 0.000 0.441 171 V N 1.199 121.244 119.914 0.218 0.000 3.126 171 V HA 0.675 4.795 4.120 0.001 0.000 0.314 171 V C 0.239 176.448 176.094 0.191 0.000 1.138 171 V CA -1.003 61.403 62.300 0.176 0.000 1.034 171 V CB 2.294 34.208 31.823 0.153 0.000 1.075 171 V HN 0.758 nan 8.190 nan 0.000 0.442 172 K N 0.189 120.683 120.400 0.157 0.000 2.370 172 K HA 0.391 4.712 4.320 0.001 0.000 0.194 172 K C 0.153 176.869 176.600 0.193 0.000 1.070 172 K CA 0.354 56.740 56.287 0.166 0.000 0.998 172 K CB 0.868 33.446 32.500 0.131 0.000 0.911 172 K HN 0.701 nan 8.250 nan 0.000 0.533 173 S N 0.896 116.705 115.700 0.182 0.000 2.538 173 S HA 0.404 4.875 4.470 0.001 0.000 0.288 173 S C -0.843 173.865 174.600 0.180 0.000 1.108 173 S CA -0.784 57.554 58.200 0.231 0.000 0.971 173 S CB 2.658 65.970 63.200 0.186 0.000 1.041 173 S HN -0.155 nan 8.310 nan 0.000 0.483 174 V N 2.505 122.560 119.914 0.235 0.000 2.350 174 V HA 0.625 4.745 4.120 0.001 0.000 0.285 174 V C 0.721 176.928 176.094 0.188 0.000 1.014 174 V CA -0.603 61.779 62.300 0.138 0.000 0.831 174 V CB 1.307 33.205 31.823 0.124 0.000 1.000 174 V HN 0.981 nan 8.190 nan 0.000 0.433 175 G N 4.720 113.570 108.800 0.083 0.000 2.444 175 G HA2 0.663 4.623 3.960 0.001 0.000 0.268 175 G HA3 0.663 4.623 3.960 0.001 0.000 0.268 175 G C -0.648 174.300 174.900 0.081 0.000 1.203 175 G CA -0.475 44.672 45.100 0.079 0.000 0.835 175 G HN 0.578 nan 8.290 nan 0.000 0.543 176 M N 2.268 121.943 119.600 0.125 0.000 2.224 176 M HA 0.323 4.803 4.480 0.001 0.000 0.281 176 M C -1.302 175.073 176.300 0.127 0.000 1.025 176 M CA -0.575 54.800 55.300 0.125 0.000 0.954 176 M CB 2.549 35.233 32.600 0.140 0.000 1.639 176 M HN 0.149 nan 8.290 nan 0.000 0.461 177 I N 2.710 123.350 120.570 0.118 0.000 2.382 177 I HA 0.722 4.892 4.170 0.001 0.000 0.286 177 I C -0.274 175.932 176.117 0.149 0.000 1.002 177 I CA -0.573 60.809 61.300 0.136 0.000 1.135 177 I CB 1.187 39.251 38.000 0.105 0.000 1.288 177 I HN 0.771 nan 8.210 nan 0.000 0.448 178 A N 4.454 127.386 122.820 0.187 0.000 2.365 178 A HA 0.925 5.246 4.320 0.001 0.000 0.318 178 A C -0.041 177.760 177.584 0.361 0.000 1.091 178 A CA -0.573 51.577 52.037 0.189 0.000 0.763 178 A CB 1.778 20.773 19.000 -0.009 0.000 1.248 178 A HN 0.802 nan 8.150 nan 0.000 0.442 179 G N 0.268 109.241 108.800 0.288 0.000 2.626 179 G HA2 0.634 4.595 3.960 0.001 0.000 0.304 179 G HA3 0.634 4.595 3.960 0.001 0.000 0.304 179 G C 0.549 175.618 174.900 0.281 0.000 1.385 179 G CA 0.413 45.682 45.100 0.281 0.000 0.957 179 G HN 2.146 nan 8.290 nan 0.000 0.504 180 G N 2.156 111.142 108.800 0.309 0.000 2.622 180 G HA2 -0.274 3.686 3.960 0.001 0.000 0.307 180 G HA3 -0.274 3.686 3.960 0.001 0.000 0.307 180 G C 1.706 176.784 174.900 0.298 0.000 1.226 180 G CA 1.579 46.832 45.100 0.254 0.000 0.997 180 G HN 1.942 nan 8.290 nan 0.000 0.551 181 T N -0.636 114.023 114.554 0.175 0.000 3.098 181 T HA 0.269 4.619 4.350 0.001 0.000 0.266 181 T C 2.244 176.976 174.700 0.054 0.000 1.145 181 T CA 1.469 63.638 62.100 0.115 0.000 1.092 181 T CB -0.344 68.571 68.868 0.078 0.000 0.908 181 T HN 1.741 nan 8.240 nan 0.000 0.526 182 G N 1.019 109.863 108.800 0.072 0.000 2.708 182 G HA2 0.028 3.988 3.960 0.001 0.000 0.210 182 G HA3 0.028 3.988 3.960 0.001 0.000 0.210 182 G C 1.176 176.038 174.900 -0.063 0.000 1.141 182 G CA 0.244 45.348 45.100 0.006 0.000 0.788 182 G HN 0.544 nan 8.290 nan 0.000 0.531 183 I N 1.884 122.402 120.570 -0.087 0.000 2.439 183 I HA -0.098 4.073 4.170 0.001 0.000 0.251 183 I C 2.955 178.940 176.117 -0.218 0.000 1.139 183 I CA 1.937 63.055 61.300 -0.303 0.000 1.438 183 I CB -0.402 37.267 38.000 -0.551 0.000 1.085 183 I HN 0.214 nan 8.210 nan 0.000 0.427 184 T N -1.527 112.944 114.554 -0.139 0.000 2.788 184 T HA -0.013 4.337 4.350 0.001 0.000 0.268 184 T C -0.251 174.328 174.700 -0.203 0.000 1.044 184 T CA 1.123 63.145 62.100 -0.129 0.000 1.139 184 T CB -1.928 66.908 68.868 -0.054 0.000 0.867 184 T HN 0.216 nan 8.240 nan 0.000 0.454 185 P HA 0.083 nan 4.420 nan 0.000 0.221 185 P C 1.666 178.717 177.300 -0.415 0.000 1.150 185 P CA 0.805 63.567 63.100 -0.564 0.000 0.800 185 P CB -0.105 30.924 31.700 -1.118 0.000 0.787 186 M N -1.731 117.712 119.600 -0.262 0.000 2.193 186 M HA -0.010 4.471 4.480 0.001 0.000 0.265 186 M C 1.987 178.193 176.300 -0.158 0.000 1.071 186 M CA 1.202 56.422 55.300 -0.133 0.000 1.140 186 M CB -1.837 30.700 32.600 -0.105 0.000 1.369 186 M HN -0.023 nan 8.290 nan 0.000 0.423 187 L N 0.944 122.056 121.223 -0.185 0.000 2.083 187 L HA -0.179 4.162 4.340 0.001 0.000 0.209 187 L C 2.521 179.298 176.870 -0.156 0.000 1.083 187 L CA 1.870 56.601 54.840 -0.181 0.000 0.752 187 L CB -0.856 41.117 42.059 -0.144 0.000 0.899 187 L HN 0.421 nan 8.230 nan 0.000 0.433 188 Q N -1.120 118.600 119.800 -0.133 0.000 2.084 188 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 188 Q C 2.071 178.013 176.000 -0.096 0.000 0.978 188 Q CA 2.160 57.904 55.803 -0.098 0.000 0.844 188 Q CB 0.022 28.709 28.738 -0.085 0.000 0.898 188 Q HN 0.473 nan 8.270 nan 0.000 0.426 189 V N 1.146 120.999 119.914 -0.103 0.000 2.379 189 V HA -0.240 3.880 4.120 0.001 0.000 0.245 189 V C 2.402 178.380 176.094 -0.194 0.000 1.044 189 V CA 0.988 63.213 62.300 -0.126 0.000 1.036 189 V CB -0.438 31.349 31.823 -0.059 0.000 0.664 189 V HN 0.382 nan 8.190 nan 0.000 0.453 190 I N 0.318 120.762 120.570 -0.211 0.000 2.127 190 I HA -0.254 3.916 4.170 0.001 0.000 0.241 190 I C 2.633 178.580 176.117 -0.283 0.000 1.075 190 I CA 1.845 62.962 61.300 -0.306 0.000 1.334 190 I CB -1.278 36.431 38.000 -0.486 0.000 1.040 190 I HN 0.312 nan 8.210 nan 0.000 0.405 191 R N 0.463 120.826 120.500 -0.228 0.000 2.096 191 R HA -0.102 4.239 4.340 0.001 0.000 0.235 191 R C 2.383 178.603 176.300 -0.135 0.000 1.127 191 R CA 1.455 57.447 56.100 -0.179 0.000 0.968 191 R CB -0.361 29.864 30.300 -0.125 0.000 0.861 191 R HN 0.402 nan 8.270 nan 0.000 0.440 192 A N 0.501 123.262 122.820 -0.099 0.000 1.902 192 A HA -0.108 4.212 4.320 0.001 0.000 0.217 192 A C 2.312 179.886 177.584 -0.016 0.000 1.181 192 A CA 1.304 53.323 52.037 -0.031 0.000 0.623 192 A CB -0.464 18.561 19.000 0.042 0.000 0.818 192 A HN 0.110 nan 8.150 nan 0.000 0.443 193 V N 0.277 120.150 119.914 -0.068 0.000 2.261 193 V HA -0.251 3.870 4.120 0.001 0.000 0.246 193 V C 2.566 178.595 176.094 -0.109 0.000 1.047 193 V CA 2.026 64.299 62.300 -0.046 0.000 1.015 193 V CB -0.811 30.947 31.823 -0.109 0.000 0.642 193 V HN 0.583 nan 8.190 nan 0.000 0.446 194 L N -0.551 120.545 121.223 -0.211 0.000 2.131 194 L HA -0.192 4.148 4.340 0.001 0.000 0.210 194 L C 2.494 179.195 176.870 -0.281 0.000 1.092 194 L CA 1.529 56.152 54.840 -0.362 0.000 0.759 194 L CB -0.722 40.958 42.059 -0.631 0.000 0.903 194 L HN 0.298 nan 8.230 nan 0.000 0.435 195 K N -0.324 119.975 120.400 -0.170 0.000 2.209 195 K HA -0.146 4.174 4.320 0.001 0.000 0.204 195 K C 0.528 177.091 176.600 -0.061 0.000 1.048 195 K CA 0.674 56.907 56.287 -0.091 0.000 0.940 195 K CB -0.125 32.336 32.500 -0.065 0.000 0.729 195 K HN 0.130 nan 8.250 nan 0.000 0.451 196 D N 0.657 121.018 120.400 -0.066 0.000 2.428 196 D HA 0.053 4.693 4.640 0.001 0.000 0.221 196 D C -1.635 174.631 176.300 -0.058 0.000 1.123 196 D CA -2.590 51.376 54.000 -0.056 0.000 0.869 196 D CB 1.315 42.080 40.800 -0.058 0.000 1.032 196 D HN -0.092 nan 8.370 nan 0.000 0.506 197 P HA -0.136 nan 4.420 nan 0.000 0.219 197 P C 0.378 177.652 177.300 -0.043 0.000 1.146 197 P CA 0.778 63.876 63.100 -0.004 0.000 0.808 197 P CB 0.449 32.161 31.700 0.020 0.000 0.779 198 N N -0.202 118.435 118.700 -0.105 0.000 2.322 198 N HA -0.003 4.737 4.740 0.001 0.000 0.194 198 N C 0.204 175.427 175.510 -0.478 0.000 1.126 198 N CA 0.295 53.206 53.050 -0.233 0.000 0.845 198 N CB -0.147 38.264 38.487 -0.127 0.000 0.976 198 N HN 0.197 nan 8.380 nan 0.000 0.475 199 D N 0.480 120.694 120.400 -0.310 0.000 2.313 199 D HA 0.054 4.694 4.640 0.001 0.000 0.239 199 D C 0.534 176.698 176.300 -0.227 0.000 1.142 199 D CA -0.176 53.681 54.000 -0.239 0.000 0.847 199 D CB 0.541 41.305 40.800 -0.061 0.000 1.082 199 D HN 0.135 nan 8.370 nan 0.000 0.480 200 H N 2.157 121.266 119.070 0.065 0.000 2.539 200 H HA 0.091 4.647 4.556 0.001 0.000 0.269 200 H C 0.296 175.676 175.328 0.087 0.000 0.980 200 H CA 0.132 56.221 56.048 0.068 0.000 1.152 200 H CB 0.071 29.870 29.762 0.061 0.000 1.407 200 H HN 0.280 nan 8.280 nan 0.000 0.564 201 T N 1.872 116.530 114.554 0.174 0.000 2.940 201 T HA 0.160 4.511 4.350 0.001 0.000 0.309 201 T C 0.542 175.327 174.700 0.141 0.000 1.056 201 T CA 0.002 62.209 62.100 0.177 0.000 1.137 201 T CB 1.344 70.326 68.868 0.189 0.000 0.976 201 T HN -0.100 nan 8.240 nan 0.000 0.547 202 V N 3.001 123.010 119.914 0.159 0.000 2.417 202 V HA 0.292 4.412 4.120 0.001 0.000 0.291 202 V C 0.173 176.335 176.094 0.114 0.000 1.024 202 V CA -0.888 61.467 62.300 0.092 0.000 0.861 202 V CB 1.294 33.164 31.823 0.078 0.000 0.985 202 V HN 1.056 nan 8.190 nan 0.000 0.436 203 C N 5.232 124.560 119.300 0.048 0.000 2.319 203 C HA 0.652 5.112 4.460 0.001 0.000 0.335 203 C C -0.544 174.500 174.990 0.089 0.000 1.274 203 C CA -0.903 58.206 59.018 0.150 0.000 1.806 203 C CB -0.105 27.713 27.740 0.131 0.000 2.329 203 C HN 0.750 nan 8.230 nan 0.000 0.524 204 Y N 2.841 123.247 120.300 0.176 0.000 2.328 204 Y HA 0.602 5.153 4.550 0.001 0.000 0.333 204 Y C -0.117 175.876 175.900 0.153 0.000 0.958 204 Y CA -0.776 57.410 58.100 0.144 0.000 1.167 204 Y CB 0.946 39.467 38.460 0.101 0.000 1.151 204 Y HN 0.533 nan 8.280 nan 0.000 0.470 205 L N 5.422 126.807 121.223 0.270 0.000 2.322 205 L HA 0.693 5.034 4.340 0.001 0.000 0.281 205 L C -1.673 175.305 176.870 0.180 0.000 1.014 205 L CA -0.889 54.084 54.840 0.222 0.000 0.815 205 L CB 1.372 43.591 42.059 0.267 0.000 1.247 205 L HN 0.591 nan 8.230 nan 0.000 0.421 206 L N 6.083 127.428 121.223 0.204 0.000 2.345 206 L HA 0.538 4.878 4.340 0.001 0.000 0.274 206 L C -1.733 175.314 176.870 0.295 0.000 0.999 206 L CA -0.121 54.861 54.840 0.237 0.000 0.849 206 L CB 1.022 43.227 42.059 0.243 0.000 1.220 206 L HN 0.548 nan 8.230 nan 0.000 0.422 207 F N 5.271 125.274 119.950 0.090 0.000 2.388 207 F HA 0.793 5.321 4.527 0.001 0.000 0.358 207 F C -0.123 175.793 175.800 0.193 0.000 1.122 207 F CA -1.284 56.799 58.000 0.138 0.000 1.056 207 F CB 1.146 40.234 39.000 0.146 0.000 1.155 207 F HN 0.637 nan 8.300 nan 0.000 0.461 208 A N 6.314 129.324 122.820 0.317 0.000 2.324 208 A HA 0.782 5.103 4.320 0.001 0.000 0.330 208 A C -0.730 176.843 177.584 -0.019 0.000 1.165 208 A CA -0.529 51.587 52.037 0.132 0.000 0.813 208 A CB 0.889 20.012 19.000 0.205 0.000 1.197 208 A HN 0.802 nan 8.150 nan 0.000 0.484 209 N N 0.272 118.929 118.700 -0.071 0.000 2.708 209 N HA 0.170 4.911 4.740 0.001 0.000 0.257 209 N C 0.116 175.593 175.510 -0.055 0.000 1.373 209 N CA -0.525 52.464 53.050 -0.101 0.000 0.843 209 N CB 1.567 39.894 38.487 -0.266 0.000 1.503 209 N HN 0.707 nan 8.380 nan 0.000 0.504 210 Q N 0.010 119.795 119.800 -0.025 0.000 2.119 210 Q HA -0.014 4.327 4.340 0.001 0.000 0.201 210 Q C 0.313 176.259 176.000 -0.090 0.000 0.972 210 Q CA 1.069 56.866 55.803 -0.010 0.000 0.847 210 Q CB 0.125 28.890 28.738 0.046 0.000 0.903 210 Q HN 0.672 nan 8.270 nan 0.000 0.433 211 S N -2.252 113.362 115.700 -0.143 0.000 2.615 211 S HA 0.152 4.622 4.470 0.001 0.000 0.269 211 S C 0.186 174.616 174.600 -0.284 0.000 1.161 211 S CA -0.861 57.205 58.200 -0.223 0.000 0.817 211 S CB 1.478 64.586 63.200 -0.154 0.000 1.131 211 S HN 0.206 nan 8.310 nan 0.000 0.467 212 E N 0.984 120.961 120.200 -0.372 0.000 2.160 212 E HA -0.194 4.157 4.350 0.001 0.000 0.195 212 E C 1.732 178.209 176.600 -0.205 0.000 0.991 212 E CA 1.350 57.537 56.400 -0.356 0.000 0.810 212 E CB -0.132 29.353 29.700 -0.358 0.000 0.742 212 E HN 0.606 nan 8.360 nan 0.000 0.466 213 K N 0.322 120.633 120.400 -0.148 0.000 2.147 213 K HA -0.159 4.162 4.320 0.001 0.000 0.205 213 K C 0.608 177.165 176.600 -0.071 0.000 1.049 213 K CA 1.520 57.756 56.287 -0.085 0.000 0.936 213 K CB 0.064 32.531 32.500 -0.055 0.000 0.722 213 K HN 0.142 nan 8.250 nan 0.000 0.446 214 D N 1.006 121.349 120.400 -0.094 0.000 2.319 214 D HA 0.006 4.646 4.640 0.001 0.000 0.230 214 D C -0.015 176.215 176.300 -0.115 0.000 1.094 214 D CA 0.149 54.105 54.000 -0.073 0.000 0.856 214 D CB 0.184 40.954 40.800 -0.050 0.000 0.915 214 D HN 0.101 nan 8.370 nan 0.000 0.517 215 I N 2.210 122.680 120.570 -0.165 0.000 2.389 215 I HA 0.035 4.206 4.170 0.001 0.000 0.295 215 I C 0.455 176.585 176.117 0.021 0.000 1.117 215 I CA -0.995 60.176 61.300 -0.214 0.000 1.317 215 I CB -0.658 37.168 38.000 -0.291 0.000 1.431 215 I HN -0.131 nan 8.210 nan 0.000 0.521 216 L N 7.626 128.955 121.223 0.178 0.000 2.380 216 L HA 0.241 4.581 4.340 0.001 0.000 0.273 216 L C 0.835 177.876 176.870 0.284 0.000 1.138 216 L CA 0.200 55.174 54.840 0.223 0.000 0.832 216 L CB 0.184 42.380 42.059 0.228 0.000 1.124 216 L HN 0.557 nan 8.230 nan 0.000 0.454 217 L N 4.104 125.424 121.223 0.163 0.000 3.865 217 L HA -0.308 4.033 4.340 0.001 0.000 0.408 217 L C 1.765 178.744 176.870 0.180 0.000 1.209 217 L CA 0.838 55.761 54.840 0.138 0.000 0.940 217 L CB -1.177 40.943 42.059 0.102 0.000 1.971 217 L HN 0.791 nan 8.230 nan 0.000 0.899 218 R N 0.722 121.332 120.500 0.183 0.000 2.073 218 R HA -0.142 4.199 4.340 0.001 0.000 0.234 218 R C -0.569 175.828 176.300 0.161 0.000 1.134 218 R CA 1.962 58.182 56.100 0.199 0.000 0.952 218 R CB -0.398 29.956 30.300 0.089 0.000 0.850 218 R HN 0.305 nan 8.270 nan 0.000 0.433 219 P HA -0.120 nan 4.420 nan 0.000 0.215 219 P C 0.471 177.831 177.300 0.100 0.000 1.153 219 P CA 1.381 64.535 63.100 0.091 0.000 0.853 219 P CB 0.063 31.800 31.700 0.061 0.000 0.788 220 E N -0.653 119.604 120.200 0.095 0.000 2.077 220 E HA -0.121 4.229 4.350 0.001 0.000 0.193 220 E C 1.994 178.661 176.600 0.112 0.000 0.989 220 E CA 0.977 57.427 56.400 0.083 0.000 0.800 220 E CB -1.052 28.683 29.700 0.058 0.000 0.746 220 E HN 0.192 nan 8.360 nan 0.000 0.452 221 L N 0.535 121.852 121.223 0.156 0.000 2.056 221 L HA -0.170 4.171 4.340 0.001 0.000 0.207 221 L C 2.148 179.195 176.870 0.295 0.000 1.078 221 L CA 1.315 56.299 54.840 0.240 0.000 0.749 221 L CB -0.313 41.920 42.059 0.291 0.000 0.901 221 L HN 0.148 nan 8.230 nan 0.000 0.433 222 E N -0.408 119.927 120.200 0.224 0.000 2.274 222 E HA -0.226 4.125 4.350 0.001 0.000 0.194 222 E C 1.928 178.622 176.600 0.157 0.000 0.996 222 E CA 0.653 57.164 56.400 0.185 0.000 0.840 222 E CB 0.132 29.929 29.700 0.162 0.000 0.772 222 E HN 0.332 nan 8.360 nan 0.000 0.491 223 E N 1.236 121.521 120.200 0.141 0.000 2.106 223 E HA -0.127 4.223 4.350 0.001 0.000 0.192 223 E C 1.843 178.532 176.600 0.148 0.000 0.984 223 E CA 0.868 57.336 56.400 0.113 0.000 0.806 223 E CB -0.136 29.617 29.700 0.088 0.000 0.750 223 E HN 0.202 nan 8.360 nan 0.000 0.458 224 L N 0.206 121.551 121.223 0.203 0.000 2.093 224 L HA -0.078 4.262 4.340 0.001 0.000 0.208 224 L C 2.839 179.956 176.870 0.412 0.000 1.085 224 L CA 1.494 56.503 54.840 0.283 0.000 0.755 224 L CB -0.465 41.679 42.059 0.141 0.000 0.904 224 L HN 0.164 nan 8.230 nan 0.000 0.435 225 R N 0.546 121.290 120.500 0.407 0.000 2.096 225 R HA -0.207 4.133 4.340 0.001 0.000 0.235 225 R C 2.016 178.394 176.300 0.131 0.000 1.127 225 R CA 1.981 58.220 56.100 0.233 0.000 0.968 225 R CB -0.195 30.124 30.300 0.031 0.000 0.861 225 R HN 0.267 nan 8.270 nan 0.000 0.440 226 N N 0.319 119.083 118.700 0.106 0.000 2.270 226 N HA -0.114 4.626 4.740 0.001 0.000 0.181 226 N C 1.055 176.567 175.510 0.004 0.000 1.016 226 N CA 1.327 54.408 53.050 0.050 0.000 0.870 226 N CB 0.225 38.739 38.487 0.044 0.000 0.979 226 N HN 0.378 nan 8.380 nan 0.000 0.431 227 E N -1.652 118.534 120.200 -0.023 0.000 2.250 227 E HA -0.010 4.341 4.350 0.001 0.000 0.192 227 E C -0.014 176.308 176.600 -0.463 0.000 0.986 227 E CA 0.636 56.893 56.400 -0.238 0.000 0.849 227 E CB 0.190 29.712 29.700 -0.298 0.000 0.797 227 E HN 0.575 nan 8.360 nan 0.000 0.482 228 H N -0.961 118.167 119.070 0.097 0.000 2.779 228 H HA 0.177 4.733 4.556 0.001 0.000 0.230 228 H C 0.908 176.303 175.328 0.112 0.000 1.365 228 H CA -0.138 55.969 56.048 0.098 0.000 1.086 228 H CB 0.831 30.651 29.762 0.098 0.000 2.038 228 H HN -0.095 nan 8.280 nan 0.000 0.558 229 S N 0.707 116.485 115.700 0.130 0.000 2.374 229 S HA -0.244 4.226 4.470 0.001 0.000 0.227 229 S C 2.423 177.060 174.600 0.062 0.000 1.037 229 S CA 2.000 60.245 58.200 0.076 0.000 1.024 229 S CB -0.127 63.094 63.200 0.035 0.000 0.861 229 S HN 0.672 nan 8.310 nan 0.000 0.456 230 S N 0.450 116.196 115.700 0.078 0.000 2.442 230 S HA 0.019 4.489 4.470 0.001 0.000 0.236 230 S C 1.568 176.204 174.600 0.060 0.000 1.007 230 S CA 0.653 58.890 58.200 0.062 0.000 0.965 230 S CB -0.340 62.904 63.200 0.072 0.000 0.773 230 S HN 0.650 nan 8.310 nan 0.000 0.504 231 R N -0.696 119.866 120.500 0.102 0.000 2.535 231 R HA 0.392 4.732 4.340 0.001 0.000 0.323 231 R C -1.118 175.256 176.300 0.123 0.000 0.979 231 R CA -0.176 55.974 56.100 0.084 0.000 1.120 231 R CB 0.659 31.015 30.300 0.095 0.000 1.306 231 R HN 0.426 nan 8.270 nan 0.000 0.540 232 F N 1.663 121.561 119.950 -0.087 0.000 2.730 232 F HA 0.387 4.915 4.527 0.001 0.000 0.335 232 F C -1.477 174.257 175.800 -0.109 0.000 1.212 232 F CA -1.354 56.584 58.000 -0.104 0.000 1.016 232 F CB 1.044 40.028 39.000 -0.027 0.000 1.290 232 F HN -0.344 nan 8.300 nan 0.000 0.495 233 K N 6.512 126.643 120.400 -0.448 0.000 2.206 233 K HA 0.622 4.942 4.320 0.001 0.000 0.264 233 K C -1.428 174.849 176.600 -0.538 0.000 0.967 233 K CA -0.830 55.199 56.287 -0.430 0.000 0.844 233 K CB 2.319 34.667 32.500 -0.253 0.000 1.099 233 K HN 0.702 nan 8.250 nan 0.000 0.441 234 L N 2.772 123.700 121.223 -0.492 0.000 2.362 234 L HA 0.608 4.949 4.340 0.001 0.000 0.275 234 L C -1.631 175.148 176.870 -0.151 0.000 0.998 234 L CA -0.321 54.251 54.840 -0.446 0.000 0.820 234 L CB 1.405 43.071 42.059 -0.654 0.000 1.270 234 L HN 0.699 nan 8.230 nan 0.000 0.415 235 W N 5.131 126.149 121.300 -0.470 0.000 3.217 235 W HA 0.436 5.097 4.660 0.001 0.000 0.323 235 W C -1.930 174.268 176.519 -0.534 0.000 1.216 235 W CA -0.587 56.459 57.345 -0.499 0.000 1.194 235 W CB 2.102 31.222 29.460 -0.567 0.000 1.397 235 W HN 0.433 nan 8.180 nan 0.000 0.537 236 Y N 1.449 121.295 120.300 -0.756 0.000 2.562 236 Y HA 0.590 5.140 4.550 0.001 0.000 0.343 236 Y C 0.303 176.163 175.900 -0.066 0.000 1.025 236 Y CA -0.790 57.090 58.100 -0.366 0.000 1.082 236 Y CB 2.309 40.453 38.460 -0.526 0.000 1.264 236 Y HN 0.131 nan 8.280 nan 0.000 0.478 237 T N 1.897 116.639 114.554 0.312 0.000 2.933 237 T HA 0.700 5.051 4.350 0.001 0.000 0.305 237 T C -1.771 173.040 174.700 0.184 0.000 1.092 237 T CA -0.614 61.688 62.100 0.337 0.000 1.008 237 T CB 0.703 69.753 68.868 0.303 0.000 1.102 237 T HN 0.703 nan 8.240 nan 0.000 0.469 238 V N 1.927 121.889 119.914 0.081 0.000 2.962 238 V HA 0.654 4.775 4.120 0.001 0.000 0.313 238 V C 0.359 176.385 176.094 -0.114 0.000 1.099 238 V CA -0.717 61.507 62.300 -0.126 0.000 0.971 238 V CB 2.182 33.739 31.823 -0.444 0.000 1.028 238 V HN 0.764 nan 8.190 nan 0.000 0.430 239 D N 1.039 121.373 120.400 -0.110 0.000 2.120 239 D HA 0.021 4.662 4.640 0.001 0.000 0.202 239 D C 0.475 176.678 176.300 -0.161 0.000 0.972 239 D CA 1.491 55.411 54.000 -0.133 0.000 0.837 239 D CB 0.246 40.998 40.800 -0.080 0.000 0.989 239 D HN 0.627 nan 8.370 nan 0.000 0.469 240 K N 0.949 121.243 120.400 -0.176 0.000 2.292 240 K HA 0.564 4.885 4.320 0.001 0.000 0.270 240 K C -0.654 175.766 176.600 -0.299 0.000 1.062 240 K CA -0.364 55.810 56.287 -0.187 0.000 0.916 240 K CB 2.096 34.509 32.500 -0.145 0.000 1.166 240 K HN -0.067 nan 8.250 nan 0.000 0.458 241 A N 4.649 127.292 122.820 -0.295 0.000 2.309 241 A HA 0.489 4.809 4.320 0.001 0.000 0.298 241 A C -2.012 175.396 177.584 -0.293 0.000 1.165 241 A CA -1.346 50.424 52.037 -0.446 0.000 0.821 241 A CB 0.013 18.824 19.000 -0.316 0.000 1.102 241 A HN 0.504 nan 8.150 nan 0.000 0.500 242 P HA 0.222 nan 4.420 nan 0.000 0.276 242 P C -0.323 176.975 177.300 -0.003 0.000 1.252 242 P CA -0.397 62.627 63.100 -0.126 0.000 0.802 242 P CB 0.820 32.457 31.700 -0.104 0.000 1.035 243 D N 0.202 120.610 120.400 0.013 0.000 2.149 243 D HA -0.083 4.557 4.640 0.001 0.000 0.198 243 D C 0.768 177.121 176.300 0.087 0.000 0.990 243 D CA 1.388 55.413 54.000 0.042 0.000 0.839 243 D CB -0.178 40.635 40.800 0.022 0.000 0.948 243 D HN 0.462 nan 8.370 nan 0.000 0.460 244 A N 0.527 123.410 122.820 0.106 0.000 2.341 244 A HA 0.368 4.688 4.320 0.001 0.000 0.326 244 A C -1.014 176.726 177.584 0.260 0.000 1.402 244 A CA -0.562 51.552 52.037 0.128 0.000 0.957 244 A CB 0.166 19.216 19.000 0.083 0.000 1.151 244 A HN 0.287 nan 8.150 nan 0.000 0.533 245 W N 3.415 124.704 121.300 -0.019 0.000 3.211 245 W HA 0.287 4.947 4.660 0.001 0.000 0.335 245 W C -1.513 174.977 176.519 -0.048 0.000 1.113 245 W CA -0.595 56.743 57.345 -0.012 0.000 1.235 245 W CB 1.997 31.460 29.460 0.006 0.000 1.365 245 W HN 0.713 nan 8.180 nan 0.000 0.476 246 D N 3.542 123.542 120.400 -0.667 0.000 2.349 246 D HA 0.042 4.682 4.640 0.001 0.000 0.214 246 D C 0.047 175.698 176.300 -1.082 0.000 1.063 246 D CA 0.749 54.281 54.000 -0.779 0.000 0.847 246 D CB 0.540 40.831 40.800 -0.848 0.000 0.933 246 D HN 0.196 nan 8.370 nan 0.000 0.513 247 Y N 0.423 119.938 120.300 -1.309 0.000 2.956 247 Y HA 0.361 4.911 4.550 0.001 0.000 0.354 247 Y C 1.281 177.141 175.900 -0.068 0.000 1.248 247 Y CA -0.927 56.617 58.100 -0.927 0.000 1.158 247 Y CB 0.058 37.691 38.460 -1.378 0.000 1.418 247 Y HN -0.407 nan 8.280 nan 0.000 0.763 248 S N -0.071 115.925 115.700 0.495 0.000 2.652 248 S HA 0.337 4.807 4.470 0.001 0.000 0.270 248 S C -0.930 174.009 174.600 0.564 0.000 1.243 248 S CA -0.858 57.681 58.200 0.566 0.000 0.999 248 S CB 1.172 64.719 63.200 0.578 0.000 0.973 248 S HN 0.444 nan 8.310 nan 0.000 0.544 249 Q N 0.062 120.073 119.800 0.351 0.000 2.356 249 Q HA 0.583 4.924 4.340 0.001 0.000 0.270 249 Q C -0.405 175.656 176.000 0.103 0.000 1.058 249 Q CA -0.330 55.585 55.803 0.186 0.000 0.802 249 Q CB 1.442 30.250 28.738 0.117 0.000 1.303 249 Q HN 1.016 nan 8.270 nan 0.000 0.444 250 G N 1.512 110.320 108.800 0.014 0.000 2.479 250 G HA2 -0.071 3.890 3.960 0.001 0.000 0.686 250 G HA3 -0.071 3.890 3.960 0.001 0.000 0.686 250 G C -1.210 173.717 174.900 0.045 0.000 1.295 250 G CA -0.856 44.198 45.100 -0.077 0.000 0.922 250 G HN 0.421 nan 8.290 nan 0.000 0.582 251 F N -0.221 119.785 119.950 0.093 0.000 2.545 251 F HA 0.415 4.943 4.527 0.001 0.000 0.348 251 F C 1.676 177.548 175.800 0.120 0.000 1.163 251 F CA -0.530 57.530 58.000 0.100 0.000 1.331 251 F CB 0.469 39.523 39.000 0.090 0.000 1.138 251 F HN 0.324 nan 8.300 nan 0.000 0.602 252 V N 3.395 123.509 119.914 0.334 0.000 2.617 252 V HA 0.011 4.131 4.120 0.001 0.000 0.304 252 V C 0.140 176.365 176.094 0.219 0.000 1.040 252 V CA 0.183 62.628 62.300 0.243 0.000 1.149 252 V CB -0.130 31.809 31.823 0.192 0.000 0.914 252 V HN 0.937 nan 8.190 nan 0.000 0.487 253 N N 2.531 121.345 118.700 0.191 0.000 3.229 253 N HA 0.256 4.996 4.740 0.001 0.000 0.315 253 N C 0.589 176.175 175.510 0.127 0.000 1.520 253 N CA -0.694 52.451 53.050 0.159 0.000 0.769 253 N CB 0.907 39.490 38.487 0.159 0.000 1.766 253 N HN 0.410 nan 8.380 nan 0.000 0.618 254 E N -0.302 119.961 120.200 0.105 0.000 2.051 254 E HA -0.253 4.097 4.350 0.001 0.000 0.192 254 E C 1.142 177.786 176.600 0.073 0.000 0.991 254 E CA 1.291 57.741 56.400 0.083 0.000 0.799 254 E CB 0.009 29.750 29.700 0.068 0.000 0.748 254 E HN 0.725 nan 8.360 nan 0.000 0.449 255 E N 0.057 120.301 120.200 0.074 0.000 2.051 255 E HA -0.228 4.122 4.350 0.001 0.000 0.192 255 E C 2.133 178.770 176.600 0.062 0.000 0.991 255 E CA 1.324 57.756 56.400 0.054 0.000 0.799 255 E CB -0.050 29.688 29.700 0.063 0.000 0.748 255 E HN 0.290 nan 8.360 nan 0.000 0.449 256 M N 0.324 120.002 119.600 0.130 0.000 2.159 256 M HA -0.170 4.310 4.480 0.001 0.000 0.263 256 M C 2.182 178.575 176.300 0.155 0.000 1.063 256 M CA 0.944 56.369 55.300 0.208 0.000 1.110 256 M CB -0.124 32.636 32.600 0.266 0.000 1.374 256 M HN 0.228 nan 8.290 nan 0.000 0.411 257 I N 0.159 120.795 120.570 0.111 0.000 2.179 257 I HA -0.248 3.922 4.170 0.001 0.000 0.242 257 I C 2.365 178.507 176.117 0.043 0.000 1.088 257 I CA 1.692 63.041 61.300 0.081 0.000 1.357 257 I CB -1.139 36.910 38.000 0.081 0.000 1.051 257 I HN 0.338 nan 8.210 nan 0.000 0.409 258 R N 0.537 121.048 120.500 0.018 0.000 2.092 258 R HA -0.144 4.197 4.340 0.001 0.000 0.231 258 R C 1.607 177.836 176.300 -0.119 0.000 1.119 258 R CA 1.335 57.417 56.100 -0.029 0.000 0.970 258 R CB -0.128 30.154 30.300 -0.030 0.000 0.864 258 R HN 0.406 nan 8.270 nan 0.000 0.440 259 D N -1.111 119.166 120.400 -0.204 0.000 2.305 259 D HA -0.022 4.618 4.640 0.001 0.000 0.206 259 D C 1.042 176.892 176.300 -0.751 0.000 0.974 259 D CA 1.012 54.720 54.000 -0.487 0.000 0.871 259 D CB 0.238 40.647 40.800 -0.651 0.000 0.947 259 D HN 0.356 nan 8.370 nan 0.000 0.516 260 H N -0.827 118.185 119.070 -0.096 0.000 3.078 260 H HA 0.338 4.895 4.556 0.001 0.000 0.263 260 H C 0.211 175.567 175.328 0.047 0.000 1.177 260 H CA -0.035 55.989 56.048 -0.039 0.000 1.128 260 H CB 1.648 31.381 29.762 -0.048 0.000 1.623 260 H HN 0.009 nan 8.280 nan 0.000 0.592 261 L N 2.162 123.396 121.223 0.018 0.000 2.333 261 L HA 0.426 4.766 4.340 0.001 0.000 0.263 261 L C -2.210 174.487 176.870 -0.288 0.000 1.014 261 L CA -2.021 52.770 54.840 -0.081 0.000 0.820 261 L CB 2.634 44.666 42.059 -0.045 0.000 1.352 261 L HN -0.098 nan 8.230 nan 0.000 0.421 262 P HA 0.185 nan 4.420 nan 0.000 0.272 262 P C -2.710 174.532 177.300 -0.096 0.000 1.230 262 P CA -1.264 61.552 63.100 -0.474 0.000 0.788 262 P CB -0.112 31.253 31.700 -0.558 0.000 0.949 263 P HA 0.240 nan 4.420 nan 0.000 0.272 263 P C -2.533 174.702 177.300 -0.109 0.000 1.223 263 P CA -1.558 61.492 63.100 -0.082 0.000 0.784 263 P CB -1.075 30.570 31.700 -0.092 0.000 0.923 264 P HA 0.338 nan 4.420 nan 0.000 0.269 264 P C 0.124 177.336 177.300 -0.147 0.000 1.209 264 P CA 0.693 63.567 63.100 -0.376 0.000 0.776 264 P CB 0.168 31.549 31.700 -0.532 0.000 0.876 265 G N 0.909 109.663 108.800 -0.076 0.000 2.340 265 G HA2 0.026 3.986 3.960 0.001 0.000 0.298 265 G HA3 0.026 3.986 3.960 0.001 0.000 0.298 265 G C 0.193 175.088 174.900 -0.008 0.000 1.498 265 G CA -0.489 44.588 45.100 -0.038 0.000 0.847 265 G HN 0.414 nan 8.290 nan 0.000 0.594 266 E N -0.447 119.752 120.200 -0.001 0.000 2.209 266 E HA -0.124 4.226 4.350 0.001 0.000 0.196 266 E C 1.544 178.158 176.600 0.024 0.000 0.993 266 E CA 1.547 57.953 56.400 0.011 0.000 0.819 266 E CB 0.084 29.791 29.700 0.012 0.000 0.745 266 E HN 0.627 nan 8.360 nan 0.000 0.477 267 E N -0.191 120.025 120.200 0.028 0.000 2.502 267 E HA 0.021 4.372 4.350 0.001 0.000 0.194 267 E C -0.324 176.308 176.600 0.054 0.000 1.062 267 E CA 0.192 56.620 56.400 0.048 0.000 0.867 267 E CB 0.614 30.344 29.700 0.049 0.000 0.888 267 E HN -0.011 nan 8.360 nan 0.000 0.510 268 T N 1.034 115.609 114.554 0.036 0.000 2.863 268 T HA 0.490 4.840 4.350 0.001 0.000 0.285 268 T C -1.170 173.535 174.700 0.008 0.000 1.009 268 T CA -0.640 61.480 62.100 0.035 0.000 0.989 268 T CB 1.683 70.581 68.868 0.049 0.000 1.004 268 T HN -0.067 nan 8.240 nan 0.000 0.455 269 L N 3.998 125.196 121.223 -0.043 0.000 2.410 269 L HA 0.680 5.021 4.340 0.001 0.000 0.270 269 L C -1.643 175.154 176.870 -0.121 0.000 0.983 269 L CA -0.732 54.031 54.840 -0.128 0.000 0.822 269 L CB 1.312 43.172 42.059 -0.332 0.000 1.285 269 L HN 0.477 nan 8.230 nan 0.000 0.409 270 I N 5.667 126.173 120.570 -0.106 0.000 2.354 270 I HA 0.377 4.547 4.170 0.001 0.000 0.292 270 I C -0.659 175.412 176.117 -0.076 0.000 0.989 270 I CA -0.568 60.668 61.300 -0.107 0.000 1.188 270 I CB 1.470 39.364 38.000 -0.177 0.000 1.342 270 I HN 0.448 nan 8.210 nan 0.000 0.457 271 L N 7.196 128.403 121.223 -0.027 0.000 2.325 271 L HA 0.600 4.940 4.340 0.001 0.000 0.278 271 L C -0.107 176.824 176.870 0.101 0.000 1.023 271 L CA -0.263 54.598 54.840 0.035 0.000 0.811 271 L CB 1.569 43.710 42.059 0.136 0.000 1.249 271 L HN 0.476 nan 8.230 nan 0.000 0.431 272 M N 2.916 122.581 119.600 0.109 0.000 2.446 272 M HA 0.536 5.016 4.480 0.001 0.000 0.294 272 M C -1.379 175.054 176.300 0.222 0.000 1.158 272 M CA -0.348 55.028 55.300 0.126 0.000 0.899 272 M CB 2.490 35.104 32.600 0.023 0.000 1.687 272 M HN 0.578 nan 8.290 nan 0.000 0.455 273 C N 2.273 121.687 119.300 0.190 0.000 2.817 273 C HA 0.932 5.393 4.460 0.001 0.000 0.385 273 C C -0.408 174.636 174.990 0.090 0.000 1.050 273 C CA 0.175 59.285 59.018 0.155 0.000 1.245 273 C CB 0.576 28.415 27.740 0.164 0.000 1.706 273 C HN 1.117 nan 8.230 nan 0.000 0.488 274 G N 5.134 113.967 108.800 0.055 0.000 2.430 274 G HA2 0.573 4.533 3.960 0.001 0.000 0.300 274 G HA3 0.573 4.533 3.960 0.001 0.000 0.300 274 G C -3.450 171.463 174.900 0.022 0.000 1.330 274 G CA -0.618 44.517 45.100 0.057 0.000 0.813 274 G HN 0.472 nan 8.290 nan 0.000 0.487 275 P HA 0.206 nan 4.420 nan 0.000 0.264 275 P C -1.834 175.460 177.300 -0.010 0.000 1.183 275 P CA -0.692 62.407 63.100 -0.001 0.000 0.763 275 P CB 0.759 32.466 31.700 0.011 0.000 0.807 276 P HA -0.199 nan 4.420 nan 0.000 0.217 276 P C -1.259 176.017 177.300 -0.039 0.000 1.158 276 P CA 2.480 65.553 63.100 -0.044 0.000 0.887 276 P CB -1.474 30.203 31.700 -0.039 0.000 0.792 277 P HA -0.163 nan 4.420 nan 0.000 0.215 277 P C 1.816 179.169 177.300 0.089 0.000 1.153 277 P CA 1.424 64.602 63.100 0.131 0.000 0.853 277 P CB -0.515 31.265 31.700 0.134 0.000 0.788 278 M N -1.087 118.525 119.600 0.019 0.000 2.086 278 M HA -0.147 4.334 4.480 0.001 0.000 0.261 278 M C 1.921 178.215 176.300 -0.010 0.000 1.067 278 M CA 2.025 57.324 55.300 -0.002 0.000 1.116 278 M CB -0.625 31.992 32.600 0.028 0.000 1.348 278 M HN -0.161 nan 8.290 nan 0.000 0.407 279 I N 0.130 120.682 120.570 -0.030 0.000 2.179 279 I HA -0.332 3.839 4.170 0.001 0.000 0.242 279 I C 2.654 178.695 176.117 -0.127 0.000 1.088 279 I CA 1.733 62.998 61.300 -0.059 0.000 1.357 279 I CB -0.605 37.355 38.000 -0.067 0.000 1.051 279 I HN 0.528 nan 8.210 nan 0.000 0.409 280 Q N 0.729 120.392 119.800 -0.227 0.000 2.079 280 Q HA -0.183 4.157 4.340 0.001 0.000 0.200 280 Q C 1.918 177.599 176.000 -0.532 0.000 0.974 280 Q CA 1.929 57.456 55.803 -0.460 0.000 0.840 280 Q CB 0.037 28.331 28.738 -0.739 0.000 0.898 280 Q HN 0.417 nan 8.270 nan 0.000 0.430 281 F N -1.186 118.725 119.950 -0.066 0.000 2.622 281 F HA 0.357 4.885 4.527 0.001 0.000 0.288 281 F C 1.880 177.637 175.800 -0.072 0.000 1.120 281 F CA 0.493 58.449 58.000 -0.074 0.000 1.423 281 F CB 0.064 38.999 39.000 -0.108 0.000 1.127 281 F HN 0.161 nan 8.300 nan 0.000 0.588 282 A N -1.544 121.319 122.820 0.072 0.000 1.993 282 A HA 0.068 4.389 4.320 0.001 0.000 0.207 282 A C 1.940 179.560 177.584 0.061 0.000 1.224 282 A CA 0.867 52.938 52.037 0.056 0.000 0.749 282 A CB -1.050 17.963 19.000 0.022 0.000 0.884 282 A HN 0.345 nan 8.150 nan 0.000 0.467 283 C N -0.556 118.761 119.300 0.029 0.000 2.631 283 C HA 0.157 4.617 4.460 0.001 0.000 0.283 283 C C 2.543 177.535 174.990 0.004 0.000 1.295 283 C CA 0.741 59.772 59.018 0.021 0.000 1.697 283 C CB -1.420 26.325 27.740 0.007 0.000 2.128 283 C HN 0.593 nan 8.230 nan 0.000 0.503 284 L N 1.854 123.059 121.223 -0.029 0.000 1.990 284 L HA -0.144 4.197 4.340 0.001 0.000 0.213 284 L C -0.189 176.678 176.870 -0.005 0.000 1.072 284 L CA 1.990 56.810 54.840 -0.034 0.000 0.755 284 L CB -2.253 39.760 42.059 -0.076 0.000 0.889 284 L HN 0.320 nan 8.230 nan 0.000 0.432 285 P HA -0.112 nan 4.420 nan 0.000 0.221 285 P C 0.871 178.199 177.300 0.046 0.000 1.150 285 P CA 1.309 64.427 63.100 0.030 0.000 0.800 285 P CB -0.106 31.624 31.700 0.050 0.000 0.787 286 N N -0.284 118.449 118.700 0.055 0.000 2.333 286 N HA 0.036 4.776 4.740 0.001 0.000 0.178 286 N C 1.994 177.550 175.510 0.077 0.000 1.018 286 N CA 0.571 53.661 53.050 0.068 0.000 0.882 286 N CB -0.559 37.976 38.487 0.080 0.000 0.984 286 N HN 0.190 nan 8.380 nan 0.000 0.434 287 L N 1.105 122.369 121.223 0.067 0.000 2.046 287 L HA -0.177 4.164 4.340 0.001 0.000 0.208 287 L C 2.470 179.417 176.870 0.128 0.000 1.077 287 L CA 1.200 56.104 54.840 0.106 0.000 0.747 287 L CB -0.307 41.774 42.059 0.036 0.000 0.896 287 L HN 0.095 nan 8.230 nan 0.000 0.432 288 E N 0.619 120.861 120.200 0.070 0.000 2.051 288 E HA -0.228 4.123 4.350 0.001 0.000 0.192 288 E C 2.267 178.891 176.600 0.040 0.000 0.991 288 E CA 1.498 57.927 56.400 0.048 0.000 0.799 288 E CB -0.044 29.673 29.700 0.028 0.000 0.748 288 E HN 0.186 nan 8.360 nan 0.000 0.449 289 R N -0.507 120.019 120.500 0.044 0.000 2.105 289 R HA -0.078 4.263 4.340 0.001 0.000 0.239 289 R C 2.258 178.576 176.300 0.029 0.000 1.135 289 R CA 1.363 57.484 56.100 0.035 0.000 0.967 289 R CB -0.219 30.105 30.300 0.041 0.000 0.861 289 R HN 0.154 nan 8.270 nan 0.000 0.442 290 V N -0.883 119.062 119.914 0.052 0.000 2.871 290 V HA 0.033 4.154 4.120 0.001 0.000 0.256 290 V C 1.411 177.475 176.094 -0.051 0.000 1.082 290 V CA 1.492 63.812 62.300 0.034 0.000 1.105 290 V CB 0.328 32.223 31.823 0.121 0.000 0.713 290 V HN 0.717 nan 8.190 nan 0.000 0.473 291 G N -0.789 107.985 108.800 -0.044 0.000 2.175 291 G HA2 -0.187 3.774 3.960 0.001 0.000 0.182 291 G HA3 -0.187 3.774 3.960 0.001 0.000 0.182 291 G C -0.131 174.663 174.900 -0.177 0.000 1.003 291 G CA -0.273 44.758 45.100 -0.115 0.000 0.666 291 G HN 0.597 nan 8.290 nan 0.000 0.506 292 H N 1.933 120.992 119.070 -0.018 0.000 2.800 292 H HA 0.457 5.013 4.556 0.001 0.000 0.291 292 H C -2.073 173.244 175.328 -0.019 0.000 1.076 292 H CA -0.924 55.111 56.048 -0.022 0.000 1.452 292 H CB 1.073 30.822 29.762 -0.022 0.000 1.461 292 H HN 0.197 nan 8.280 nan 0.000 0.488 293 P HA 0.023 nan 4.420 nan 0.000 0.274 293 P C 0.458 177.779 177.300 0.035 0.000 1.231 293 P CA -0.700 62.419 63.100 0.031 0.000 0.790 293 P CB 1.057 32.763 31.700 0.010 0.000 0.951 294 K N 2.005 122.414 120.400 0.016 0.000 2.209 294 K HA -0.150 4.171 4.320 0.001 0.000 0.204 294 K C 1.153 177.757 176.600 0.007 0.000 1.048 294 K CA 1.203 57.493 56.287 0.005 0.000 0.940 294 K CB -0.342 32.153 32.500 -0.009 0.000 0.729 294 K HN 0.436 nan 8.250 nan 0.000 0.451 295 E N 1.797 122.003 120.200 0.011 0.000 2.516 295 E HA -0.140 4.210 4.350 0.001 0.000 0.199 295 E C 0.720 177.328 176.600 0.014 0.000 1.069 295 E CA 0.619 57.027 56.400 0.014 0.000 0.876 295 E CB 0.033 29.739 29.700 0.011 0.000 0.843 295 E HN 0.397 nan 8.360 nan 0.000 0.530 296 R N -0.208 120.302 120.500 0.016 0.000 2.662 296 R HA 0.307 4.647 4.340 0.001 0.000 0.396 296 R C -0.848 175.453 176.300 0.002 0.000 1.096 296 R CA -0.230 55.875 56.100 0.009 0.000 1.081 296 R CB 0.712 31.028 30.300 0.027 0.000 1.382 296 R HN 0.042 nan 8.270 nan 0.000 0.580 297 C N 0.296 119.599 119.300 0.004 0.000 2.547 297 C HA 0.563 5.024 4.460 0.001 0.000 0.313 297 C C -0.958 174.047 174.990 0.024 0.000 1.191 297 C CA -1.080 57.931 59.018 -0.012 0.000 1.474 297 C CB 1.102 28.826 27.740 -0.027 0.000 2.081 297 C HN 0.384 nan 8.230 nan 0.000 0.476 298 F N 1.483 121.325 119.950 -0.181 0.000 2.556 298 F HA 0.622 5.150 4.527 0.001 0.000 0.314 298 F C -0.108 175.539 175.800 -0.255 0.000 1.106 298 F CA 0.095 57.958 58.000 -0.229 0.000 0.911 298 F CB 1.737 40.544 39.000 -0.323 0.000 1.190 298 F HN 0.535 nan 8.300 nan 0.000 0.448 299 T N 6.624 120.636 114.554 -0.903 0.000 2.770 299 T HA 0.423 4.774 4.350 0.001 0.000 0.283 299 T C -0.234 174.011 174.700 -0.758 0.000 0.988 299 T CA -0.175 61.576 62.100 -0.582 0.000 0.957 299 T CB 0.402 69.059 68.868 -0.353 0.000 0.930 299 T HN 0.313 nan 8.240 nan 0.000 0.443 300 F N 0.000 119.825 119.950 -0.208 0.000 2.286 300 F HA 0.000 4.528 4.527 0.001 0.000 0.279 300 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 300 F CB 0.000 39.052 39.000 0.086 0.000 1.145 300 F HN 0.000 nan 8.300 nan 0.000 0.574