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 1pvp_1_A DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLRAAEIA RIRVKDISRT DGGRMLIHIG RTKTLVSTAG VEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLSL SALHGIFGAT DATA SEQUENCE HRLIYGAKDD SGQRYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTNV DATA SEQUENCE NIVMNYIRNL DSETGAMVRL LED 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.672 174.700 -0.046 0.000 1.109 19 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 19 T CB 0.000 68.844 68.868 -0.041 0.000 0.612 20 S N 1.052 116.725 115.700 -0.046 0.000 2.383 20 S HA -0.135 4.335 4.470 0.000 0.000 0.229 20 S C 1.470 176.062 174.600 -0.013 0.000 1.030 20 S CA 1.994 60.171 58.200 -0.038 0.000 1.002 20 S CB -0.411 62.769 63.200 -0.033 0.000 0.829 20 S HN 0.563 nan 8.310 nan 0.000 0.467 21 D N 0.772 121.167 120.400 -0.009 0.000 2.149 21 D HA 0.027 4.667 4.640 0.000 0.000 0.201 21 D C 2.065 178.369 176.300 0.008 0.000 0.972 21 D CA 0.941 54.942 54.000 0.002 0.000 0.835 21 D CB -0.362 40.438 40.800 0.001 0.000 0.966 21 D HN 0.590 nan 8.370 nan 0.000 0.476 22 E N -0.057 120.145 120.200 0.002 0.000 2.031 22 E HA -0.124 4.226 4.350 0.000 0.000 0.193 22 E C 2.171 178.783 176.600 0.020 0.000 0.994 22 E CA 0.710 57.115 56.400 0.009 0.000 0.800 22 E CB 0.065 29.765 29.700 -0.001 0.000 0.752 22 E HN -0.010 nan 8.360 nan 0.000 0.447 23 V N 1.021 120.941 119.914 0.011 0.000 2.392 23 V HA -0.290 3.830 4.120 0.000 0.000 0.249 23 V C 2.420 178.553 176.094 0.065 0.000 1.059 23 V CA 2.100 64.421 62.300 0.035 0.000 1.051 23 V CB -0.482 31.342 31.823 0.002 0.000 0.658 23 V HN 0.244 nan 8.190 nan 0.000 0.455 24 R N 0.608 121.136 120.500 0.047 0.000 2.073 24 R HA -0.262 4.078 4.340 0.000 0.000 0.234 24 R C 2.360 178.692 176.300 0.054 0.000 1.134 24 R CA 2.263 58.393 56.100 0.050 0.000 0.952 24 R CB -0.321 29.997 30.300 0.030 0.000 0.850 24 R HN 0.395 nan 8.270 nan 0.000 0.433 25 K N 0.951 121.378 120.400 0.045 0.000 2.032 25 K HA -0.153 4.167 4.320 0.000 0.000 0.209 25 K C 1.722 178.363 176.600 0.069 0.000 1.048 25 K CA 2.074 58.390 56.287 0.050 0.000 0.927 25 K CB -0.409 32.114 32.500 0.039 0.000 0.712 25 K HN 0.230 nan 8.250 nan 0.000 0.441 26 N N 0.480 119.224 118.700 0.073 0.000 2.043 26 N HA -0.143 4.597 4.740 0.000 0.000 0.193 26 N C 1.735 177.317 175.510 0.120 0.000 1.037 26 N CA 1.785 54.890 53.050 0.092 0.000 0.851 26 N CB -0.303 38.237 38.487 0.088 0.000 1.027 26 N HN 0.238 nan 8.380 nan 0.000 0.422 27 L N 0.313 121.608 121.223 0.120 0.000 2.201 27 L HA -0.023 4.317 4.340 0.000 0.000 0.212 27 L C 2.281 179.246 176.870 0.157 0.000 1.105 27 L CA 0.652 55.575 54.840 0.139 0.000 0.775 27 L CB -0.326 41.800 42.059 0.112 0.000 0.913 27 L HN 0.148 nan 8.230 nan 0.000 0.440 28 M N -0.707 118.968 119.600 0.124 0.000 2.200 28 M HA -0.150 4.330 4.480 0.000 0.000 0.265 28 M C 1.638 178.039 176.300 0.167 0.000 1.066 28 M CA 1.296 56.675 55.300 0.132 0.000 1.127 28 M CB -0.473 32.175 32.600 0.080 0.000 1.379 28 M HN 0.169 nan 8.290 nan 0.000 0.420 29 D N 0.645 121.131 120.400 0.142 0.000 2.084 29 D HA -0.168 4.472 4.640 0.000 0.000 0.194 29 D C 1.878 178.288 176.300 0.183 0.000 0.990 29 D CA 1.356 55.439 54.000 0.139 0.000 0.826 29 D CB -0.255 40.618 40.800 0.121 0.000 0.971 29 D HN 0.287 nan 8.370 nan 0.000 0.453 30 M N -0.717 119.016 119.600 0.222 0.000 2.108 30 M HA -0.206 4.274 4.480 0.000 0.000 0.261 30 M C 1.959 178.424 176.300 0.273 0.000 1.066 30 M CA 1.350 56.837 55.300 0.311 0.000 1.107 30 M CB -0.065 32.730 32.600 0.325 0.000 1.356 30 M HN -0.009 nan 8.290 nan 0.000 0.406 31 F N -0.002 120.001 119.950 0.090 0.000 2.234 31 F HA -0.080 4.447 4.527 0.000 0.000 0.296 31 F C 2.473 178.283 175.800 0.015 0.000 1.089 31 F CA 1.426 59.422 58.000 -0.007 0.000 1.343 31 F CB -0.319 38.655 39.000 -0.044 0.000 1.040 31 F HN 0.025 nan 8.300 nan 0.000 0.498 32 R N 0.135 120.760 120.500 0.209 0.000 2.073 32 R HA -0.138 4.202 4.340 0.000 0.000 0.234 32 R C 0.137 176.455 176.300 0.030 0.000 1.134 32 R CA 1.897 58.078 56.100 0.135 0.000 0.952 32 R CB -0.357 30.024 30.300 0.134 0.000 0.850 32 R HN 0.128 nan 8.270 nan 0.000 0.433 33 D N 0.184 120.620 120.400 0.059 0.000 3.163 33 D HA 0.041 4.681 4.640 0.000 0.000 0.284 33 D C 0.637 177.010 176.300 0.122 0.000 1.368 33 D CA -0.055 53.977 54.000 0.054 0.000 0.895 33 D CB 0.581 41.415 40.800 0.056 0.000 1.061 33 D HN 0.396 nan 8.370 nan 0.000 0.496 34 R N -0.191 120.349 120.500 0.067 0.000 2.193 34 R HA 0.010 4.350 4.340 0.000 0.000 0.213 34 R C 0.998 177.563 176.300 0.442 0.000 1.055 34 R CA 0.432 56.710 56.100 0.297 0.000 0.995 34 R CB -0.145 29.964 30.300 -0.319 0.000 0.893 34 R HN 0.104 nan 8.270 nan 0.000 0.459 35 Q N 0.800 120.691 119.800 0.152 0.000 2.491 35 Q HA 0.081 4.421 4.340 0.000 0.000 0.214 35 Q C 1.405 177.434 176.000 0.048 0.000 0.970 35 Q CA 0.663 56.537 55.803 0.118 0.000 0.960 35 Q CB 0.394 29.150 28.738 0.029 0.000 0.996 35 Q HN 0.507 nan 8.270 nan 0.000 0.524 36 A N 0.005 122.824 122.820 -0.002 0.000 2.167 36 A HA 0.071 4.391 4.320 0.000 0.000 0.214 36 A C 0.284 177.462 177.584 -0.677 0.000 1.151 36 A CA 0.634 52.452 52.037 -0.365 0.000 0.735 36 A CB 0.227 18.913 19.000 -0.524 0.000 0.802 36 A HN 0.186 nan 8.150 nan 0.000 0.467 37 F N -1.076 118.874 119.950 0.000 0.000 2.603 37 F HA 0.463 4.990 4.527 0.000 0.000 0.317 37 F C 0.759 176.537 175.800 -0.036 0.000 1.066 37 F CA -0.726 57.181 58.000 -0.155 0.000 0.941 37 F CB 1.470 40.129 39.000 -0.568 0.000 1.291 37 F HN -0.018 nan 8.300 nan 0.000 0.472 38 S N -0.073 115.717 115.700 0.149 0.000 2.585 38 S HA 0.111 4.581 4.470 0.000 0.000 0.273 38 S C 1.050 175.755 174.600 0.174 0.000 1.339 38 S CA -0.034 58.248 58.200 0.138 0.000 1.028 38 S CB 0.904 64.182 63.200 0.130 0.000 0.906 38 S HN 0.860 nan 8.310 nan 0.000 0.528 39 E N 1.458 121.733 120.200 0.125 0.000 2.130 39 E HA -0.311 4.039 4.350 0.000 0.000 0.196 39 E C 1.381 178.025 176.600 0.074 0.000 0.998 39 E CA 1.943 58.410 56.400 0.113 0.000 0.806 39 E CB -0.781 28.891 29.700 -0.048 0.000 0.738 39 E HN 0.935 nan 8.360 nan 0.000 0.459 40 H N 0.303 119.432 119.070 0.099 0.000 2.387 40 H HA -0.037 4.519 4.556 0.000 0.000 0.299 40 H C 2.014 177.363 175.328 0.034 0.000 1.090 40 H CA 1.883 57.965 56.048 0.058 0.000 1.332 40 H CB 0.083 29.863 29.762 0.030 0.000 1.386 40 H HN 0.210 nan 8.280 nan 0.000 0.516 41 T N -0.390 114.236 114.554 0.120 0.000 2.708 41 T HA -0.206 4.144 4.350 0.000 0.000 0.266 41 T C 1.557 176.202 174.700 -0.091 0.000 1.037 41 T CA 1.333 63.402 62.100 -0.052 0.000 1.146 41 T CB -0.510 68.251 68.868 -0.178 0.000 0.865 41 T HN 0.478 nan 8.240 nan 0.000 0.435 42 W N 1.954 123.247 121.300 -0.011 0.000 2.338 42 W HA -0.077 4.583 4.660 0.000 0.000 0.304 42 W C 2.542 179.045 176.519 -0.027 0.000 1.212 42 W CA 0.335 57.656 57.345 -0.040 0.000 1.264 42 W CB -0.060 29.387 29.460 -0.022 0.000 1.142 42 W HN 0.067 nan 8.180 nan 0.000 0.512 43 K N -0.499 120.038 120.400 0.229 0.000 2.020 43 K HA -0.210 4.111 4.320 0.000 0.000 0.212 43 K C 1.792 178.445 176.600 0.089 0.000 1.050 43 K CA 1.414 57.783 56.287 0.136 0.000 0.929 43 K CB -0.917 31.656 32.500 0.122 0.000 0.714 43 K HN 0.188 nan 8.250 nan 0.000 0.443 44 M N 0.667 120.305 119.600 0.063 0.000 2.159 44 M HA -0.103 4.377 4.480 0.000 0.000 0.263 44 M C 2.294 178.582 176.300 -0.019 0.000 1.063 44 M CA 0.940 56.245 55.300 0.009 0.000 1.110 44 M CB -1.129 31.464 32.600 -0.011 0.000 1.374 44 M HN 0.092 nan 8.290 nan 0.000 0.411 45 L N 0.695 121.910 121.223 -0.012 0.000 1.971 45 L HA -0.201 4.139 4.340 0.000 0.000 0.215 45 L C 2.132 179.024 176.870 0.037 0.000 1.072 45 L CA 1.857 56.690 54.840 -0.012 0.000 0.758 45 L CB -1.185 40.877 42.059 0.005 0.000 0.889 45 L HN 0.149 nan 8.230 nan 0.000 0.433 46 L N -0.395 120.882 121.223 0.089 0.000 2.013 46 L HA -0.234 4.106 4.340 0.000 0.000 0.212 46 L C 2.881 179.761 176.870 0.018 0.000 1.073 46 L CA 2.121 56.999 54.840 0.062 0.000 0.753 46 L CB -1.593 40.509 42.059 0.072 0.000 0.890 46 L HN 0.511 nan 8.230 nan 0.000 0.432 47 S N -1.154 114.555 115.700 0.015 0.000 2.359 47 S HA -0.157 4.313 4.470 0.000 0.000 0.224 47 S C 2.073 176.660 174.600 -0.022 0.000 1.035 47 S CA 1.483 59.685 58.200 0.003 0.000 1.018 47 S CB -0.217 62.988 63.200 0.008 0.000 0.876 47 S HN 0.199 nan 8.310 nan 0.000 0.448 48 V N 0.803 120.664 119.914 -0.088 0.000 2.343 48 V HA -0.195 3.925 4.120 0.000 0.000 0.247 48 V C 2.618 178.727 176.094 0.026 0.000 1.051 48 V CA 1.804 64.002 62.300 -0.169 0.000 1.036 48 V CB -0.909 30.747 31.823 -0.278 0.000 0.654 48 V HN 0.660 nan 8.190 nan 0.000 0.451 49 C N -0.403 118.918 119.300 0.035 0.000 2.429 49 C HA -0.117 4.344 4.460 0.000 0.000 0.277 49 C C 2.894 177.856 174.990 -0.047 0.000 1.262 49 C CA 0.775 59.833 59.018 0.067 0.000 1.733 49 C CB -1.145 26.604 27.740 0.015 0.000 2.010 49 C HN 0.493 nan 8.230 nan 0.000 0.483 50 R N 0.418 120.884 120.500 -0.057 0.000 2.081 50 R HA -0.138 4.202 4.340 0.000 0.000 0.235 50 R C 2.505 178.806 176.300 0.001 0.000 1.131 50 R CA 1.724 57.776 56.100 -0.081 0.000 0.960 50 R CB -0.630 29.648 30.300 -0.037 0.000 0.856 50 R HN 0.560 nan 8.270 nan 0.000 0.436 51 S N 0.569 116.338 115.700 0.116 0.000 2.355 51 S HA -0.158 4.312 4.470 0.000 0.000 0.222 51 S C 1.692 176.478 174.600 0.309 0.000 1.031 51 S CA 0.852 59.210 58.200 0.262 0.000 0.993 51 S CB -0.347 63.101 63.200 0.414 0.000 0.859 51 S HN 0.616 nan 8.310 nan 0.000 0.453 52 W N 2.153 123.468 121.300 0.024 0.000 2.338 52 W HA -0.154 4.506 4.660 0.000 0.000 0.304 52 W C 2.153 178.662 176.519 -0.017 0.000 1.212 52 W CA 1.425 58.618 57.345 -0.253 0.000 1.264 52 W CB -0.809 28.463 29.460 -0.313 0.000 1.142 52 W HN 0.455 nan 8.180 nan 0.000 0.512 53 A N 1.396 124.062 122.820 -0.257 0.000 1.877 53 A HA -0.079 4.241 4.320 0.000 0.000 0.216 53 A C 2.205 179.596 177.584 -0.321 0.000 1.186 53 A CA 2.710 54.448 52.037 -0.499 0.000 0.620 53 A CB -1.416 17.132 19.000 -0.753 0.000 0.822 53 A HN 0.388 nan 8.150 nan 0.000 0.443 54 A N -1.816 120.904 122.820 -0.166 0.000 1.972 54 A HA -0.164 4.157 4.320 0.000 0.000 0.219 54 A C 1.979 179.518 177.584 -0.076 0.000 1.169 54 A CA 1.521 53.501 52.037 -0.095 0.000 0.635 54 A CB -0.804 18.189 19.000 -0.011 0.000 0.810 54 A HN 0.899 nan 8.150 nan 0.000 0.446 55 W N -0.592 120.566 121.300 -0.237 0.000 2.476 55 W HA -0.113 4.547 4.660 0.000 0.000 0.281 55 W C 2.082 178.391 176.519 -0.350 0.000 1.230 55 W CA 1.314 58.491 57.345 -0.279 0.000 1.287 55 W CB -0.355 28.977 29.460 -0.214 0.000 1.108 55 W HN 0.298 nan 8.180 nan 0.000 0.567 56 C N 0.888 119.972 119.300 -0.360 0.000 2.440 56 C HA -0.114 4.346 4.460 0.000 0.000 0.278 56 C C 2.774 177.501 174.990 -0.439 0.000 1.295 56 C CA 1.558 60.250 59.018 -0.544 0.000 1.738 56 C CB -1.177 26.239 27.740 -0.539 0.000 1.987 56 C HN 0.410 nan 8.230 nan 0.000 0.492 57 K N 0.782 120.992 120.400 -0.317 0.000 2.002 57 K HA -0.186 4.134 4.320 0.000 0.000 0.209 57 K C 2.046 178.485 176.600 -0.268 0.000 1.048 57 K CA 1.543 57.692 56.287 -0.230 0.000 0.930 57 K CB -0.481 31.916 32.500 -0.171 0.000 0.714 57 K HN 0.456 nan 8.250 nan 0.000 0.438 58 L N 1.306 122.343 121.223 -0.311 0.000 2.127 58 L HA -0.129 4.211 4.340 0.000 0.000 0.211 58 L C 1.025 177.646 176.870 -0.415 0.000 1.089 58 L CA 1.565 56.218 54.840 -0.311 0.000 0.757 58 L CB -0.106 41.782 42.059 -0.285 0.000 0.899 58 L HN 0.254 nan 8.230 nan 0.000 0.434 59 N N 0.768 119.078 118.700 -0.650 0.000 2.238 59 N HA 0.048 4.788 4.740 0.000 0.000 0.222 59 N C -0.644 174.593 175.510 -0.454 0.000 1.133 59 N CA 0.057 52.703 53.050 -0.673 0.000 0.854 59 N CB 0.090 37.832 38.487 -1.242 0.000 1.041 59 N HN 0.361 nan 8.380 nan 0.000 0.510 60 N N 2.286 120.788 118.700 -0.329 0.000 2.614 60 N HA -0.179 4.561 4.740 0.000 0.000 0.276 60 N C -0.820 174.580 175.510 -0.182 0.000 1.119 60 N CA 0.979 53.907 53.050 -0.204 0.000 0.742 60 N CB -0.569 37.833 38.487 -0.141 0.000 0.900 60 N HN 0.396 nan 8.380 nan 0.000 0.549 61 R N -0.032 120.353 120.500 -0.192 0.000 2.774 61 R HA 0.417 4.757 4.340 0.000 0.000 0.272 61 R C -0.024 176.262 176.300 -0.022 0.000 1.000 61 R CA -1.025 55.018 56.100 -0.094 0.000 0.906 61 R CB 1.166 31.402 30.300 -0.106 0.000 1.227 61 R HN -0.023 nan 8.270 nan 0.000 0.468 62 K N 2.538 122.978 120.400 0.067 0.000 2.258 62 K HA 0.136 4.457 4.320 0.000 0.000 0.284 62 K C 0.913 177.658 176.600 0.241 0.000 1.051 62 K CA -0.483 55.875 56.287 0.117 0.000 0.923 62 K CB 0.352 32.897 32.500 0.075 0.000 1.046 62 K HN 0.712 nan 8.250 nan 0.000 0.474 63 W N 5.321 126.698 121.300 0.129 0.000 2.678 63 W HA 0.088 4.748 4.660 0.000 0.000 0.256 63 W C -0.677 176.317 176.519 0.792 0.000 1.280 63 W CA -0.205 57.357 57.345 0.362 0.000 1.345 63 W CB -0.032 29.425 29.460 -0.004 0.000 1.118 63 W HN 0.326 nan 8.180 nan 0.000 0.629 64 F N 3.159 122.846 119.950 -0.439 0.000 2.607 64 F HA 0.530 5.057 4.527 0.000 0.000 0.322 64 F C -2.471 173.142 175.800 -0.311 0.000 1.176 64 F CA -3.387 54.277 58.000 -0.560 0.000 0.977 64 F CB 0.642 38.836 39.000 -1.344 0.000 1.242 64 F HN -0.372 nan 8.300 nan 0.000 0.465 65 P HA 0.444 nan 4.420 nan 0.000 0.274 65 P C -1.228 176.189 177.300 0.195 0.000 1.256 65 P CA -0.458 62.430 63.100 -0.354 0.000 0.795 65 P CB 0.730 32.228 31.700 -0.337 0.000 1.038 66 A N 0.846 123.982 122.820 0.526 0.000 2.328 66 A HA 0.222 4.543 4.320 0.000 0.000 0.284 66 A C 0.250 177.935 177.584 0.169 0.000 1.160 66 A CA -0.359 51.891 52.037 0.355 0.000 0.818 66 A CB -0.029 18.929 19.000 -0.071 0.000 1.087 66 A HN 0.502 nan 8.150 nan 0.000 0.504 67 E N 3.924 124.263 120.200 0.231 0.000 2.227 67 E HA 0.211 4.561 4.350 0.000 0.000 0.282 67 E C -1.563 175.109 176.600 0.120 0.000 1.015 67 E CA -1.983 54.505 56.400 0.147 0.000 0.823 67 E CB 1.094 30.889 29.700 0.159 0.000 1.081 67 E HN 0.382 nan 8.360 nan 0.000 0.396 68 P HA -0.269 nan 4.420 nan 0.000 0.221 68 P C 0.820 178.171 177.300 0.085 0.000 1.160 68 P CA 1.517 64.640 63.100 0.038 0.000 0.933 68 P CB 0.228 31.946 31.700 0.030 0.000 0.793 69 E N -0.491 119.774 120.200 0.109 0.000 2.160 69 E HA -0.178 4.172 4.350 0.000 0.000 0.195 69 E C 1.688 178.419 176.600 0.219 0.000 0.991 69 E CA 1.125 57.608 56.400 0.138 0.000 0.810 69 E CB -0.683 29.089 29.700 0.120 0.000 0.742 69 E HN 0.433 nan 8.360 nan 0.000 0.466 70 D N 0.317 120.895 120.400 0.298 0.000 2.137 70 D HA -0.076 4.564 4.640 0.000 0.000 0.202 70 D C 2.203 178.800 176.300 0.496 0.000 0.970 70 D CA 0.545 54.849 54.000 0.507 0.000 0.837 70 D CB -0.225 40.954 40.800 0.633 0.000 0.981 70 D HN 0.016 nan 8.370 nan 0.000 0.475 71 V N 1.540 121.641 119.914 0.311 0.000 2.407 71 V HA -0.250 3.870 4.120 0.000 0.000 0.248 71 V C 2.618 178.783 176.094 0.118 0.000 1.055 71 V CA 1.753 64.100 62.300 0.078 0.000 1.049 71 V CB -0.501 31.226 31.823 -0.159 0.000 0.662 71 V HN 0.136 nan 8.190 nan 0.000 0.455 72 R N 0.290 120.856 120.500 0.110 0.000 2.073 72 R HA -0.191 4.149 4.340 0.000 0.000 0.234 72 R C 1.985 178.344 176.300 0.098 0.000 1.134 72 R CA 2.207 58.356 56.100 0.082 0.000 0.952 72 R CB -0.471 29.874 30.300 0.075 0.000 0.850 72 R HN 0.435 nan 8.270 nan 0.000 0.433 73 D N -0.383 120.117 120.400 0.167 0.000 2.123 73 D HA -0.199 4.441 4.640 0.000 0.000 0.196 73 D C 1.544 177.890 176.300 0.077 0.000 0.992 73 D CA 1.206 55.334 54.000 0.213 0.000 0.833 73 D CB -0.396 40.673 40.800 0.448 0.000 0.954 73 D HN 0.297 nan 8.370 nan 0.000 0.455 74 Y N 1.390 121.472 120.300 -0.365 0.000 2.114 74 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 74 Y C 2.178 177.962 175.900 -0.193 0.000 1.143 74 Y CA 1.344 59.039 58.100 -0.675 0.000 1.135 74 Y CB -0.590 37.552 38.460 -0.530 0.000 0.980 74 Y HN -0.073 nan 8.280 nan 0.000 0.499 75 L N -0.463 120.688 121.223 -0.121 0.000 2.081 75 L HA -0.293 4.047 4.340 0.000 0.000 0.212 75 L C 2.472 179.233 176.870 -0.182 0.000 1.080 75 L CA 1.587 56.312 54.840 -0.192 0.000 0.754 75 L CB -0.761 41.256 42.059 -0.069 0.000 0.893 75 L HN 0.331 nan 8.230 nan 0.000 0.433 76 L N -1.627 119.548 121.223 -0.079 0.000 2.109 76 L HA -0.238 4.102 4.340 0.000 0.000 0.207 76 L C 2.597 179.435 176.870 -0.053 0.000 1.086 76 L CA 1.069 55.883 54.840 -0.043 0.000 0.760 76 L CB -0.633 41.443 42.059 0.028 0.000 0.910 76 L HN 0.212 nan 8.230 nan 0.000 0.437 77 Y N 0.470 120.677 120.300 -0.156 0.000 2.224 77 Y HA -0.218 4.332 4.550 0.000 0.000 0.289 77 Y C 2.182 177.941 175.900 -0.235 0.000 1.146 77 Y CA 1.356 59.380 58.100 -0.127 0.000 1.182 77 Y CB -0.171 38.227 38.460 -0.103 0.000 0.983 77 Y HN 0.010 nan 8.280 nan 0.000 0.524 78 L N 0.446 121.349 121.223 -0.535 0.000 2.027 78 L HA -0.238 4.102 4.340 0.000 0.000 0.206 78 L C 2.798 179.397 176.870 -0.452 0.000 1.074 78 L CA 2.007 56.458 54.840 -0.649 0.000 0.745 78 L CB -0.750 40.911 42.059 -0.663 0.000 0.898 78 L HN 0.369 nan 8.230 nan 0.000 0.433 79 Q N 0.494 120.108 119.800 -0.309 0.000 2.050 79 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 79 Q C 2.174 178.059 176.000 -0.193 0.000 0.980 79 Q CA 1.848 57.525 55.803 -0.210 0.000 0.840 79 Q CB -0.129 28.525 28.738 -0.141 0.000 0.898 79 Q HN 0.466 nan 8.270 nan 0.000 0.424 80 A N 0.938 123.646 122.820 -0.186 0.000 2.125 80 A HA -0.115 4.205 4.320 0.000 0.000 0.219 80 A C 1.969 179.434 177.584 -0.197 0.000 1.156 80 A CA 0.970 52.921 52.037 -0.143 0.000 0.671 80 A CB -0.420 18.534 19.000 -0.077 0.000 0.794 80 A HN 0.343 nan 8.150 nan 0.000 0.459 81 R N -1.242 119.059 120.500 -0.332 0.000 2.323 81 R HA 0.088 4.428 4.340 0.000 0.000 0.198 81 R C 1.234 177.411 176.300 -0.205 0.000 0.988 81 R CA 0.570 56.476 56.100 -0.325 0.000 1.041 81 R CB -0.270 29.729 30.300 -0.501 0.000 0.926 81 R HN 0.686 nan 8.270 nan 0.000 0.476 82 G N 1.012 109.704 108.800 -0.179 0.000 2.176 82 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 82 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 82 G C -0.084 174.739 174.900 -0.128 0.000 1.024 82 G CA -0.203 44.821 45.100 -0.127 0.000 0.755 82 G HN 0.048 nan 8.290 nan 0.000 0.507 83 L N 0.325 121.445 121.223 -0.172 0.000 2.466 83 L HA 0.753 5.093 4.340 0.000 0.000 0.257 83 L C 1.255 178.049 176.870 -0.126 0.000 1.189 83 L CA 0.011 54.757 54.840 -0.158 0.000 0.813 83 L CB 0.412 42.336 42.059 -0.226 0.000 1.118 83 L HN 0.541 nan 8.230 nan 0.000 0.471 84 A N 1.350 124.112 122.820 -0.096 0.000 2.304 84 A HA 0.423 4.743 4.320 0.000 0.000 0.271 84 A C 1.334 178.872 177.584 -0.077 0.000 1.091 84 A CA -0.429 51.566 52.037 -0.070 0.000 0.812 84 A CB 0.437 19.412 19.000 -0.041 0.000 1.056 84 A HN 0.574 nan 8.150 nan 0.000 0.489 85 V N 1.356 121.234 119.914 -0.060 0.000 2.252 85 V HA -0.276 3.844 4.120 0.000 0.000 0.249 85 V C 2.403 178.470 176.094 -0.045 0.000 1.056 85 V CA 2.655 64.921 62.300 -0.057 0.000 1.022 85 V CB -0.790 31.009 31.823 -0.041 0.000 0.641 85 V HN 0.955 nan 8.190 nan 0.000 0.445 86 K N -0.086 120.297 120.400 -0.029 0.000 2.211 86 K HA -0.129 4.191 4.320 0.000 0.000 0.204 86 K C 2.064 178.662 176.600 -0.004 0.000 1.047 86 K CA 1.676 57.955 56.287 -0.013 0.000 0.935 86 K CB -0.863 31.635 32.500 -0.004 0.000 0.728 86 K HN 0.522 nan 8.250 nan 0.000 0.452 87 T N 0.635 115.177 114.554 -0.020 0.000 2.851 87 T HA 0.073 4.423 4.350 0.000 0.000 0.262 87 T C 1.778 176.470 174.700 -0.013 0.000 1.043 87 T CA 0.846 62.945 62.100 -0.001 0.000 1.140 87 T CB -0.147 68.693 68.868 -0.047 0.000 0.872 87 T HN 0.083 nan 8.240 nan 0.000 0.446 88 I N 1.082 121.585 120.570 -0.112 0.000 2.286 88 I HA -0.212 3.958 4.170 0.000 0.000 0.248 88 I C 2.747 178.855 176.117 -0.016 0.000 1.115 88 I CA 1.284 62.494 61.300 -0.150 0.000 1.392 88 I CB -0.416 37.480 38.000 -0.174 0.000 1.065 88 I HN 0.264 nan 8.210 nan 0.000 0.418 89 Q N 0.344 120.141 119.800 -0.006 0.000 2.030 89 Q HA -0.311 4.029 4.340 0.000 0.000 0.204 89 Q C 2.239 178.267 176.000 0.046 0.000 0.986 89 Q CA 2.030 57.839 55.803 0.010 0.000 0.843 89 Q CB -0.172 28.565 28.738 -0.002 0.000 0.904 89 Q HN 0.366 nan 8.270 nan 0.000 0.420 90 Q N -0.279 119.566 119.800 0.074 0.000 2.152 90 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 90 Q C 1.551 177.613 176.000 0.103 0.000 0.985 90 Q CA 1.761 57.611 55.803 0.079 0.000 0.863 90 Q CB -0.097 28.693 28.738 0.086 0.000 0.904 90 Q HN 0.560 nan 8.270 nan 0.000 0.422 91 H N -0.976 118.102 119.070 0.014 0.000 2.253 91 H HA -0.138 4.418 4.556 0.000 0.000 0.299 91 H C 1.945 177.279 175.328 0.011 0.000 1.064 91 H CA 1.270 57.356 56.048 0.063 0.000 1.264 91 H CB -0.246 29.605 29.762 0.149 0.000 1.371 91 H HN 0.255 nan 8.280 nan 0.000 0.493 92 L N 1.076 122.379 121.223 0.133 0.000 2.010 92 L HA -0.176 4.164 4.340 0.000 0.000 0.219 92 L C 2.659 179.507 176.870 -0.037 0.000 1.077 92 L CA 2.111 56.954 54.840 0.004 0.000 0.773 92 L CB -1.346 40.708 42.059 -0.009 0.000 0.892 92 L HN 0.391 nan 8.230 nan 0.000 0.436 93 G N -1.604 107.187 108.800 -0.016 0.000 2.513 93 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 93 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 93 G C 1.404 176.266 174.900 -0.063 0.000 1.160 93 G CA 0.837 45.914 45.100 -0.038 0.000 0.767 93 G HN 0.499 nan 8.290 nan 0.000 0.571 94 Q N -0.060 119.700 119.800 -0.067 0.000 2.119 94 Q HA 0.104 4.444 4.340 0.000 0.000 0.201 94 Q C 2.844 178.799 176.000 -0.074 0.000 0.972 94 Q CA 0.603 56.351 55.803 -0.092 0.000 0.847 94 Q CB -0.344 28.333 28.738 -0.103 0.000 0.903 94 Q HN 0.524 nan 8.270 nan 0.000 0.433 95 L N 0.885 122.049 121.223 -0.098 0.000 2.093 95 L HA -0.182 4.158 4.340 0.000 0.000 0.208 95 L C 1.993 178.791 176.870 -0.120 0.000 1.085 95 L CA 0.779 55.531 54.840 -0.148 0.000 0.755 95 L CB -0.437 41.412 42.059 -0.351 0.000 0.904 95 L HN 0.188 nan 8.230 nan 0.000 0.435 96 N N 0.413 119.040 118.700 -0.122 0.000 2.120 96 N HA -0.203 4.537 4.740 0.000 0.000 0.188 96 N C 1.885 177.396 175.510 0.001 0.000 1.024 96 N CA 1.784 54.785 53.050 -0.083 0.000 0.852 96 N CB -0.283 38.162 38.487 -0.070 0.000 1.003 96 N HN 0.401 nan 8.380 nan 0.000 0.424 97 M N -0.336 119.250 119.600 -0.024 0.000 2.132 97 M HA -0.021 4.459 4.480 0.000 0.000 0.263 97 M C 1.893 178.200 176.300 0.011 0.000 1.065 97 M CA 1.310 56.587 55.300 -0.039 0.000 1.122 97 M CB -0.515 31.998 32.600 -0.144 0.000 1.365 97 M HN 0.014 nan 8.290 nan 0.000 0.411 98 L N 0.525 121.784 121.223 0.061 0.000 1.970 98 L HA -0.208 4.132 4.340 0.000 0.000 0.212 98 L C 2.343 179.315 176.870 0.171 0.000 1.071 98 L CA 2.246 57.150 54.840 0.107 0.000 0.751 98 L CB -1.172 40.979 42.059 0.153 0.000 0.889 98 L HN 0.443 nan 8.230 nan 0.000 0.432 99 H N -1.095 118.026 119.070 0.085 0.000 2.387 99 H HA -0.072 4.484 4.556 0.000 0.000 0.299 99 H C 2.367 177.737 175.328 0.070 0.000 1.090 99 H CA 1.649 57.767 56.048 0.117 0.000 1.332 99 H CB -0.241 29.558 29.762 0.063 0.000 1.386 99 H HN 0.277 nan 8.280 nan 0.000 0.516 100 R N 0.561 121.159 120.500 0.163 0.000 2.092 100 R HA -0.029 4.312 4.340 0.000 0.000 0.231 100 R C 1.046 177.401 176.300 0.092 0.000 1.119 100 R CA 0.792 56.951 56.100 0.097 0.000 0.970 100 R CB 0.264 30.602 30.300 0.064 0.000 0.864 100 R HN 0.117 nan 8.270 nan 0.000 0.440 101 R N -0.013 120.543 120.500 0.094 0.000 2.335 101 R HA 0.061 4.401 4.340 0.000 0.000 0.223 101 R C 0.746 177.115 176.300 0.113 0.000 0.940 101 R CA 0.458 56.620 56.100 0.103 0.000 1.086 101 R CB 0.665 31.025 30.300 0.099 0.000 1.073 101 R HN 0.234 nan 8.270 nan 0.000 0.504 102 S N -2.673 113.093 115.700 0.111 0.000 2.937 102 S HA 0.245 4.715 4.470 0.000 0.000 0.252 102 S C 1.063 175.706 174.600 0.073 0.000 1.022 102 S CA 0.059 58.332 58.200 0.121 0.000 1.079 102 S CB 0.985 64.316 63.200 0.219 0.000 1.035 102 S HN 0.294 nan 8.310 nan 0.000 0.594 103 G N 1.555 110.392 108.800 0.062 0.000 2.162 103 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 103 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 103 G C -0.061 174.850 174.900 0.018 0.000 0.976 103 G CA 0.557 45.679 45.100 0.036 0.000 0.655 103 G HN 0.592 nan 8.290 nan 0.000 0.533 104 L N 1.296 122.534 121.223 0.025 0.000 2.375 104 L HA 0.530 4.870 4.340 0.000 0.000 0.268 104 L C -1.431 175.495 176.870 0.094 0.000 1.058 104 L CA -2.529 52.323 54.840 0.020 0.000 0.803 104 L CB 0.775 42.796 42.059 -0.063 0.000 1.212 104 L HN -0.098 nan 8.230 nan 0.000 0.451 105 P HA 0.037 nan 4.420 nan 0.000 0.265 105 P C -1.000 176.336 177.300 0.060 0.000 1.187 105 P CA -0.016 63.114 63.100 0.051 0.000 0.766 105 P CB 0.468 32.183 31.700 0.024 0.000 0.820 106 R N 3.979 124.488 120.500 0.014 0.000 2.441 106 R HA 0.221 4.561 4.340 0.000 0.000 0.284 106 R C -1.409 174.830 176.300 -0.102 0.000 1.070 106 R CA -1.492 54.581 56.100 -0.045 0.000 1.047 106 R CB -0.207 30.077 30.300 -0.028 0.000 1.016 106 R HN 0.345 nan 8.270 nan 0.000 0.477 107 P HA -0.123 nan 4.420 nan 0.000 0.218 107 P C 0.741 177.978 177.300 -0.104 0.000 1.148 107 P CA 1.246 64.236 63.100 -0.183 0.000 0.822 107 P CB 0.297 31.831 31.700 -0.278 0.000 0.784 108 S N -0.095 115.551 115.700 -0.091 0.000 2.370 108 S HA -0.151 4.319 4.470 0.000 0.000 0.226 108 S C 1.141 175.718 174.600 -0.038 0.000 1.033 108 S CA 1.372 59.539 58.200 -0.056 0.000 1.011 108 S CB -1.132 62.039 63.200 -0.047 0.000 0.852 108 S HN 0.360 nan 8.310 nan 0.000 0.457 109 D N 1.688 122.068 120.400 -0.034 0.000 2.370 109 D HA 0.009 4.649 4.640 0.000 0.000 0.256 109 D C 0.382 176.671 176.300 -0.018 0.000 1.197 109 D CA 0.177 54.164 54.000 -0.021 0.000 0.922 109 D CB -0.224 40.568 40.800 -0.013 0.000 0.911 109 D HN 0.318 nan 8.370 nan 0.000 0.517 110 S N 0.452 116.138 115.700 -0.023 0.000 2.454 110 S HA 0.148 4.618 4.470 0.000 0.000 0.306 110 S C 0.793 175.387 174.600 -0.009 0.000 1.100 110 S CA -0.786 57.406 58.200 -0.014 0.000 1.087 110 S CB 2.130 65.320 63.200 -0.017 0.000 1.019 110 S HN -0.118 nan 8.310 nan 0.000 0.480 111 N N 3.994 122.692 118.700 -0.003 0.000 2.258 111 N HA -0.115 4.625 4.740 0.000 0.000 0.187 111 N C 1.658 177.170 175.510 0.002 0.000 1.012 111 N CA 1.916 54.965 53.050 -0.001 0.000 0.870 111 N CB -0.296 38.193 38.487 0.002 0.000 0.977 111 N HN 0.784 nan 8.380 nan 0.000 0.434 112 A N -0.798 122.026 122.820 0.006 0.000 2.016 112 A HA 0.090 4.410 4.320 0.000 0.000 0.217 112 A C 2.129 179.718 177.584 0.008 0.000 1.162 112 A CA 0.874 52.919 52.037 0.013 0.000 0.662 112 A CB -0.140 18.875 19.000 0.024 0.000 0.812 112 A HN 0.185 nan 8.150 nan 0.000 0.450 113 V N -1.115 118.798 119.914 -0.002 0.000 3.174 113 V HA -0.049 4.071 4.120 0.000 0.000 0.254 113 V C 2.538 178.622 176.094 -0.016 0.000 1.120 113 V CA 1.679 63.972 62.300 -0.012 0.000 1.114 113 V CB 0.098 31.904 31.823 -0.029 0.000 0.756 113 V HN 0.503 nan 8.190 nan 0.000 0.467 114 S N -0.089 115.603 115.700 -0.014 0.000 2.357 114 S HA 0.016 4.486 4.470 0.000 0.000 0.221 114 S C 1.908 176.502 174.600 -0.011 0.000 1.031 114 S CA 1.125 59.316 58.200 -0.014 0.000 0.982 114 S CB -0.141 63.052 63.200 -0.012 0.000 0.853 114 S HN 0.402 nan 8.310 nan 0.000 0.458 115 L N 0.686 121.905 121.223 -0.006 0.000 2.017 115 L HA -0.066 4.274 4.340 0.000 0.000 0.208 115 L C 2.417 179.284 176.870 -0.005 0.000 1.073 115 L CA 1.219 56.056 54.840 -0.004 0.000 0.745 115 L CB -0.574 41.485 42.059 0.001 0.000 0.894 115 L HN 0.229 nan 8.230 nan 0.000 0.432 116 V N -0.433 119.479 119.914 -0.004 0.000 2.427 116 V HA -0.294 3.826 4.120 0.000 0.000 0.248 116 V C 2.554 178.638 176.094 -0.017 0.000 1.051 116 V CA 1.332 63.629 62.300 -0.006 0.000 1.048 116 V CB -0.053 31.770 31.823 0.001 0.000 0.666 116 V HN 0.321 nan 8.190 nan 0.000 0.456 117 M N -0.732 118.856 119.600 -0.020 0.000 2.067 117 M HA -0.141 4.339 4.480 0.000 0.000 0.260 117 M C 2.252 178.537 176.300 -0.025 0.000 1.069 117 M CA 1.761 57.044 55.300 -0.027 0.000 1.117 117 M CB -1.378 31.206 32.600 -0.027 0.000 1.334 117 M HN 0.259 nan 8.290 nan 0.000 0.407 118 R N -0.202 120.287 120.500 -0.019 0.000 2.112 118 R HA -0.243 4.097 4.340 0.000 0.000 0.242 118 R C 2.295 178.584 176.300 -0.017 0.000 1.137 118 R CA 2.448 58.537 56.100 -0.017 0.000 0.944 118 R CB -0.385 29.907 30.300 -0.013 0.000 0.857 118 R HN 0.394 nan 8.270 nan 0.000 0.435 119 R N 0.621 121.112 120.500 -0.015 0.000 2.080 119 R HA -0.141 4.199 4.340 0.000 0.000 0.236 119 R C 2.154 178.441 176.300 -0.020 0.000 1.137 119 R CA 2.048 58.139 56.100 -0.014 0.000 0.943 119 R CB -0.647 29.647 30.300 -0.010 0.000 0.846 119 R HN 0.240 nan 8.270 nan 0.000 0.431 120 I N 0.654 121.208 120.570 -0.026 0.000 2.264 120 I HA -0.270 3.900 4.170 0.000 0.000 0.248 120 I C 2.988 179.083 176.117 -0.037 0.000 1.111 120 I CA 1.522 62.800 61.300 -0.036 0.000 1.382 120 I CB -0.343 37.627 38.000 -0.050 0.000 1.060 120 I HN 0.343 nan 8.210 nan 0.000 0.418 121 R N 1.503 121.983 120.500 -0.033 0.000 2.088 121 R HA -0.279 4.061 4.340 0.000 0.000 0.232 121 R C 2.382 178.666 176.300 -0.026 0.000 1.136 121 R CA 2.339 58.420 56.100 -0.031 0.000 0.926 121 R CB -0.280 30.004 30.300 -0.026 0.000 0.837 121 R HN 0.179 nan 8.270 nan 0.000 0.429 122 K N 0.484 120.871 120.400 -0.022 0.000 2.044 122 K HA -0.211 4.109 4.320 0.000 0.000 0.210 122 K C 1.883 178.471 176.600 -0.020 0.000 1.049 122 K CA 2.196 58.471 56.287 -0.019 0.000 0.927 122 K CB -0.094 32.397 32.500 -0.015 0.000 0.713 122 K HN 0.338 nan 8.250 nan 0.000 0.443 123 E N 0.021 120.208 120.200 -0.021 0.000 2.085 123 E HA -0.204 4.147 4.350 0.000 0.000 0.194 123 E C 1.916 178.502 176.600 -0.025 0.000 0.994 123 E CA 1.418 57.805 56.400 -0.021 0.000 0.801 123 E CB -0.113 29.574 29.700 -0.023 0.000 0.743 123 E HN 0.379 nan 8.360 nan 0.000 0.453 124 N N 0.126 118.807 118.700 -0.030 0.000 2.171 124 N HA -0.096 4.644 4.740 0.000 0.000 0.184 124 N C 1.766 177.260 175.510 -0.027 0.000 1.021 124 N CA 0.557 53.587 53.050 -0.033 0.000 0.854 124 N CB -0.195 38.267 38.487 -0.042 0.000 0.994 124 N HN -0.053 nan 8.380 nan 0.000 0.426 125 V N 0.885 120.785 119.914 -0.024 0.000 2.720 125 V HA -0.140 3.980 4.120 0.000 0.000 0.256 125 V C 0.368 176.451 176.094 -0.017 0.000 1.082 125 V CA 1.329 63.617 62.300 -0.020 0.000 1.101 125 V CB -0.329 31.483 31.823 -0.019 0.000 0.693 125 V HN 0.215 nan 8.190 nan 0.000 0.479 126 D N -0.362 120.027 120.400 -0.018 0.000 2.706 126 D HA 0.471 5.111 4.640 0.000 0.000 0.236 126 D C 0.873 177.164 176.300 -0.015 0.000 1.231 126 D CA 0.726 54.717 54.000 -0.015 0.000 0.828 126 D CB 0.844 41.636 40.800 -0.014 0.000 1.015 126 D HN 0.412 nan 8.370 nan 0.000 0.484 127 A N -0.974 121.836 122.820 -0.016 0.000 2.736 127 A HA 0.511 4.831 4.320 0.000 0.000 0.222 127 A C 1.163 178.738 177.584 -0.016 0.000 1.267 127 A CA 0.233 52.260 52.037 -0.017 0.000 1.026 127 A CB 0.283 19.271 19.000 -0.020 0.000 1.281 127 A HN 0.140 nan 8.150 nan 0.000 0.577 128 G N 0.514 109.305 108.800 -0.015 0.000 2.270 128 G HA2 -0.163 3.797 3.960 0.000 0.000 0.224 128 G HA3 -0.163 3.797 3.960 0.000 0.000 0.224 128 G C -0.277 174.614 174.900 -0.013 0.000 1.079 128 G CA 0.293 45.386 45.100 -0.013 0.000 0.807 128 G HN 0.831 nan 8.290 nan 0.000 0.492 129 E N 0.743 120.933 120.200 -0.016 0.000 2.166 129 E HA 0.416 4.766 4.350 0.000 0.000 0.279 129 E C 0.548 177.141 176.600 -0.011 0.000 1.095 129 E CA -0.403 55.987 56.400 -0.016 0.000 0.888 129 E CB 0.335 30.022 29.700 -0.023 0.000 1.041 129 E HN 0.259 nan 8.360 nan 0.000 0.414 130 R N 3.247 123.744 120.500 -0.005 0.000 2.310 130 R HA 0.384 4.724 4.340 0.000 0.000 0.324 130 R C -0.687 175.620 176.300 0.011 0.000 0.955 130 R CA -0.792 55.308 56.100 0.000 0.000 0.830 130 R CB 1.655 31.957 30.300 0.002 0.000 1.154 130 R HN 0.550 nan 8.270 nan 0.000 0.458 131 A N 4.263 127.087 122.820 0.008 0.000 2.488 131 A HA 0.210 4.530 4.320 0.000 0.000 0.249 131 A C 0.234 177.833 177.584 0.025 0.000 1.083 131 A CA 0.046 52.096 52.037 0.021 0.000 0.768 131 A CB 0.352 19.356 19.000 0.007 0.000 1.017 131 A HN 0.520 nan 8.150 nan 0.000 0.496 132 K N 1.360 121.799 120.400 0.065 0.000 2.210 132 K HA 0.578 4.898 4.320 0.000 0.000 0.236 132 K C -0.366 176.155 176.600 -0.131 0.000 1.016 132 K CA -0.515 55.789 56.287 0.029 0.000 0.913 132 K CB 1.216 33.852 32.500 0.227 0.000 1.141 132 K HN 0.914 nan 8.250 nan 0.000 0.462 133 Q N -1.115 118.347 119.800 -0.564 0.000 2.693 133 Q HA 0.646 4.986 4.340 0.000 0.000 0.306 133 Q C -1.336 173.760 176.000 -1.505 0.000 0.969 133 Q CA -1.177 54.206 55.803 -0.701 0.000 0.757 133 Q CB 1.034 29.686 28.738 -0.144 0.000 1.494 133 Q HN 0.581 nan 8.270 nan 0.000 0.459 134 A N 0.823 123.159 122.820 -0.807 0.000 2.425 134 A HA 0.343 4.663 4.320 0.000 0.000 0.249 134 A C -0.344 177.119 177.584 -0.202 0.000 1.084 134 A CA -0.547 51.256 52.037 -0.391 0.000 0.781 134 A CB 0.093 19.092 19.000 -0.002 0.000 1.019 134 A HN 0.685 nan 8.150 nan 0.000 0.490 135 L N 2.703 123.936 121.223 0.016 0.000 2.433 135 L HA 0.347 4.687 4.340 0.000 0.000 0.275 135 L C 0.941 177.972 176.870 0.269 0.000 1.128 135 L CA -0.454 54.444 54.840 0.096 0.000 0.875 135 L CB 0.315 42.403 42.059 0.048 0.000 1.171 135 L HN 0.887 nan 8.230 nan 0.000 0.463 136 A N 5.499 128.419 122.820 0.165 0.000 2.567 136 A HA -0.071 4.249 4.320 0.000 0.000 0.240 136 A C -0.523 177.245 177.584 0.306 0.000 1.053 136 A CA 0.246 52.380 52.037 0.162 0.000 0.755 136 A CB -0.253 18.798 19.000 0.084 0.000 0.978 136 A HN 0.654 nan 8.150 nan 0.000 0.507 137 F N 3.171 123.090 119.950 -0.052 0.000 2.310 137 F HA 0.352 4.879 4.527 0.000 0.000 0.365 137 F C 0.267 176.025 175.800 -0.071 0.000 1.080 137 F CA -0.451 57.353 58.000 -0.326 0.000 1.187 137 F CB 0.474 39.140 39.000 -0.558 0.000 1.465 137 F HN 0.732 nan 8.300 nan 0.000 0.496 138 E N 2.609 122.649 120.200 -0.266 0.000 2.292 138 E HA 0.225 4.575 4.350 0.000 0.000 0.258 138 E C 0.905 177.235 176.600 -0.451 0.000 1.115 138 E CA -0.784 55.536 56.400 -0.133 0.000 0.929 138 E CB 0.943 30.638 29.700 -0.008 0.000 1.161 138 E HN 0.537 nan 8.360 nan 0.000 0.453 139 R N 0.535 120.877 120.500 -0.263 0.000 2.119 139 R HA -0.204 4.136 4.340 0.000 0.000 0.246 139 R C 1.853 177.988 176.300 -0.275 0.000 1.146 139 R CA 2.601 58.493 56.100 -0.347 0.000 0.962 139 R CB -1.198 29.091 30.300 -0.017 0.000 0.863 139 R HN 0.551 nan 8.270 nan 0.000 0.442 140 T N 0.447 114.894 114.554 -0.177 0.000 2.778 140 T HA -0.125 4.225 4.350 0.000 0.000 0.269 140 T C 0.830 175.432 174.700 -0.163 0.000 1.050 140 T CA 1.810 63.839 62.100 -0.120 0.000 1.137 140 T CB -0.295 68.548 68.868 -0.041 0.000 0.860 140 T HN 0.474 nan 8.240 nan 0.000 0.468 141 D N -0.372 119.833 120.400 -0.324 0.000 2.240 141 D HA 0.011 4.651 4.640 0.000 0.000 0.206 141 D C 1.772 177.791 176.300 -0.468 0.000 0.963 141 D CA 0.403 54.181 54.000 -0.371 0.000 0.863 141 D CB -0.250 40.160 40.800 -0.649 0.000 0.973 141 D HN 0.344 nan 8.370 nan 0.000 0.501 142 F N 3.015 122.461 119.950 -0.840 0.000 2.075 142 F HA -0.181 4.346 4.527 0.000 0.000 0.297 142 F C 1.781 177.437 175.800 -0.240 0.000 1.113 142 F CA 1.379 59.071 58.000 -0.514 0.000 1.218 142 F CB -0.323 38.287 39.000 -0.650 0.000 0.984 142 F HN -0.234 nan 8.300 nan 0.000 0.472 143 D N -0.066 120.115 120.400 -0.365 0.000 2.123 143 D HA -0.252 4.388 4.640 0.000 0.000 0.196 143 D C 2.228 178.373 176.300 -0.260 0.000 0.992 143 D CA 1.585 55.386 54.000 -0.331 0.000 0.833 143 D CB -0.630 40.066 40.800 -0.173 0.000 0.954 143 D HN 0.495 nan 8.370 nan 0.000 0.455 144 Q N 0.487 120.180 119.800 -0.178 0.000 2.002 144 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 144 Q C 2.177 178.127 176.000 -0.083 0.000 0.988 144 Q CA 1.479 57.223 55.803 -0.098 0.000 0.843 144 Q CB -0.053 28.666 28.738 -0.031 0.000 0.908 144 Q HN 0.068 nan 8.270 nan 0.000 0.420 145 V N 1.241 121.124 119.914 -0.052 0.000 2.392 145 V HA -0.260 3.860 4.120 0.000 0.000 0.249 145 V C 2.575 178.612 176.094 -0.095 0.000 1.059 145 V CA 2.028 64.331 62.300 0.005 0.000 1.051 145 V CB -0.740 31.165 31.823 0.137 0.000 0.658 145 V HN 0.383 nan 8.190 nan 0.000 0.455 146 R N 0.208 120.548 120.500 -0.266 0.000 2.081 146 R HA -0.156 4.184 4.340 0.000 0.000 0.235 146 R C 2.557 178.748 176.300 -0.181 0.000 1.131 146 R CA 1.791 57.696 56.100 -0.325 0.000 0.960 146 R CB -0.521 29.405 30.300 -0.623 0.000 0.856 146 R HN 0.561 nan 8.270 nan 0.000 0.436 147 S N -0.080 115.523 115.700 -0.161 0.000 2.537 147 S HA -0.054 4.416 4.470 0.000 0.000 0.240 147 S C 1.642 176.202 174.600 -0.068 0.000 0.981 147 S CA 0.665 58.804 58.200 -0.102 0.000 0.948 147 S CB 0.019 63.164 63.200 -0.091 0.000 0.759 147 S HN 0.390 nan 8.310 nan 0.000 0.531 148 L N -0.795 120.392 121.223 -0.061 0.000 2.701 148 L HA 0.436 4.776 4.340 0.000 0.000 0.238 148 L C 1.684 178.543 176.870 -0.019 0.000 1.106 148 L CA 0.234 55.054 54.840 -0.033 0.000 0.898 148 L CB 0.174 42.221 42.059 -0.020 0.000 1.188 148 L HN 0.382 nan 8.230 nan 0.000 0.508 149 M N -1.603 117.982 119.600 -0.025 0.000 2.198 149 M HA 0.037 4.517 4.480 0.000 0.000 0.326 149 M C 1.623 177.923 176.300 0.001 0.000 0.924 149 M CA 0.111 55.408 55.300 -0.004 0.000 1.118 149 M CB 0.664 33.270 32.600 0.011 0.000 1.947 149 M HN 0.030 nan 8.290 nan 0.000 0.662 150 E N 1.106 121.294 120.200 -0.020 0.000 2.273 150 E HA -0.211 4.139 4.350 0.000 0.000 0.198 150 E C 0.942 177.548 176.600 0.010 0.000 1.002 150 E CA 1.549 57.946 56.400 -0.005 0.000 0.828 150 E CB -0.637 29.046 29.700 -0.028 0.000 0.747 150 E HN 0.639 nan 8.360 nan 0.000 0.491 151 N N 0.524 119.226 118.700 0.003 0.000 2.415 151 N HA -0.036 4.704 4.740 0.000 0.000 0.176 151 N C 0.385 175.905 175.510 0.017 0.000 1.042 151 N CA 0.065 53.120 53.050 0.008 0.000 0.902 151 N CB 0.410 38.896 38.487 -0.001 0.000 0.986 151 N HN 0.017 nan 8.380 nan 0.000 0.447 152 S N 0.900 116.613 115.700 0.022 0.000 2.580 152 S HA 0.003 4.473 4.470 0.000 0.000 0.274 152 S C 0.444 175.069 174.600 0.041 0.000 1.329 152 S CA -0.649 57.568 58.200 0.028 0.000 1.036 152 S CB 0.763 63.980 63.200 0.029 0.000 0.919 152 S HN 0.235 nan 8.310 nan 0.000 0.515 153 D N 2.744 123.167 120.400 0.039 0.000 2.340 153 D HA 0.025 4.665 4.640 0.000 0.000 0.217 153 D C 0.093 176.427 176.300 0.058 0.000 1.081 153 D CA -0.081 53.947 54.000 0.046 0.000 0.842 153 D CB -0.182 40.638 40.800 0.034 0.000 0.934 153 D HN 0.437 nan 8.370 nan 0.000 0.511 154 R N 0.552 121.086 120.500 0.058 0.000 2.351 154 R HA 0.096 4.436 4.340 0.000 0.000 0.318 154 R C 1.026 177.386 176.300 0.100 0.000 1.055 154 R CA -0.254 55.885 56.100 0.066 0.000 0.968 154 R CB 0.827 31.157 30.300 0.050 0.000 0.974 154 R HN 0.125 nan 8.270 nan 0.000 0.439 155 C N 3.078 122.451 119.300 0.121 0.000 2.391 155 C HA -0.220 4.240 4.460 0.000 0.000 0.276 155 C C 2.614 177.746 174.990 0.237 0.000 1.217 155 C CA 1.743 60.882 59.018 0.202 0.000 1.766 155 C CB -0.584 27.269 27.740 0.188 0.000 2.046 155 C HN 0.894 nan 8.230 nan 0.000 0.475 156 Q N -0.898 118.983 119.800 0.135 0.000 2.435 156 Q HA -0.081 4.259 4.340 0.000 0.000 0.207 156 Q C 1.280 177.292 176.000 0.020 0.000 0.956 156 Q CA 1.741 57.581 55.803 0.061 0.000 0.917 156 Q CB -0.210 28.545 28.738 0.029 0.000 0.997 156 Q HN 0.585 nan 8.270 nan 0.000 0.497 157 D N 0.273 120.706 120.400 0.056 0.000 2.240 157 D HA -0.014 4.626 4.640 0.000 0.000 0.206 157 D C 1.760 178.098 176.300 0.064 0.000 0.963 157 D CA 0.927 54.951 54.000 0.041 0.000 0.863 157 D CB 0.111 40.937 40.800 0.044 0.000 0.973 157 D HN 0.542 nan 8.370 nan 0.000 0.501 158 I N -1.008 119.635 120.570 0.122 0.000 2.286 158 I HA -0.012 4.158 4.170 0.000 0.000 0.245 158 I C 2.222 178.445 176.117 0.178 0.000 1.104 158 I CA 1.007 62.413 61.300 0.176 0.000 1.397 158 I CB -0.281 37.861 38.000 0.238 0.000 1.072 158 I HN -0.216 nan 8.210 nan 0.000 0.417 159 R N 1.152 121.717 120.500 0.108 0.000 2.070 159 R HA -0.190 4.150 4.340 0.000 0.000 0.233 159 R C 2.037 178.182 176.300 -0.259 0.000 1.137 159 R CA 2.134 58.019 56.100 -0.357 0.000 0.945 159 R CB -0.455 29.235 30.300 -1.016 0.000 0.845 159 R HN 0.412 nan 8.270 nan 0.000 0.430 160 N N 0.901 119.486 118.700 -0.192 0.000 2.272 160 N HA -0.166 4.574 4.740 0.000 0.000 0.185 160 N C 1.701 177.179 175.510 -0.053 0.000 1.014 160 N CA 0.855 53.801 53.050 -0.173 0.000 0.870 160 N CB -0.193 38.209 38.487 -0.140 0.000 0.975 160 N HN 0.294 nan 8.380 nan 0.000 0.433 161 L N 0.078 121.314 121.223 0.022 0.000 2.072 161 L HA -0.048 4.292 4.340 0.000 0.000 0.205 161 L C 2.131 179.096 176.870 0.158 0.000 1.079 161 L CA 0.851 55.752 54.840 0.102 0.000 0.752 161 L CB -0.389 41.732 42.059 0.104 0.000 0.906 161 L HN 0.124 nan 8.230 nan 0.000 0.436 162 A N 0.054 122.971 122.820 0.162 0.000 1.865 162 A HA -0.322 3.998 4.320 0.000 0.000 0.217 162 A C 2.109 179.802 177.584 0.182 0.000 1.191 162 A CA 1.847 54.029 52.037 0.242 0.000 0.623 162 A CB -1.070 18.149 19.000 0.365 0.000 0.826 162 A HN 0.423 nan 8.150 nan 0.000 0.444 163 F N 0.700 120.552 119.950 -0.164 0.000 2.043 163 F HA -0.246 4.281 4.527 0.000 0.000 0.297 163 F C 1.887 177.480 175.800 -0.346 0.000 1.118 163 F CA 2.288 59.977 58.000 -0.519 0.000 1.202 163 F CB -0.484 37.978 39.000 -0.897 0.000 0.965 163 F HN 0.144 nan 8.300 nan 0.000 0.482 164 L N -0.276 120.732 121.223 -0.359 0.000 2.362 164 L HA -0.051 4.289 4.340 0.000 0.000 0.219 164 L C 2.650 179.320 176.870 -0.333 0.000 1.134 164 L CA 0.827 55.382 54.840 -0.476 0.000 0.807 164 L CB -1.337 40.529 42.059 -0.323 0.000 0.927 164 L HN 0.369 nan 8.230 nan 0.000 0.447 165 G N 0.316 109.021 108.800 -0.157 0.000 2.404 165 G HA2 -0.132 3.829 3.960 0.000 0.000 0.214 165 G HA3 -0.132 3.829 3.960 0.000 0.000 0.214 165 G C 1.579 176.355 174.900 -0.207 0.000 1.189 165 G CA 0.349 45.333 45.100 -0.193 0.000 0.789 165 G HN 0.192 nan 8.290 nan 0.000 0.533 166 I N 1.449 121.936 120.570 -0.138 0.000 2.113 166 I HA -0.211 3.959 4.170 0.000 0.000 0.238 166 I C 3.382 179.354 176.117 -0.241 0.000 1.070 166 I CA 1.072 62.298 61.300 -0.123 0.000 1.332 166 I CB -0.488 37.502 38.000 -0.018 0.000 1.044 166 I HN 0.262 nan 8.210 nan 0.000 0.402 167 A N 0.562 123.122 122.820 -0.434 0.000 1.882 167 A HA -0.358 3.962 4.320 0.000 0.000 0.220 167 A C 2.313 179.761 177.584 -0.227 0.000 1.253 167 A CA 2.539 54.326 52.037 -0.416 0.000 0.664 167 A CB -1.508 17.122 19.000 -0.616 0.000 0.838 167 A HN 0.572 nan 8.150 nan 0.000 0.460 168 Y N 0.558 120.671 120.300 -0.311 0.000 2.163 168 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 168 Y C 2.306 178.085 175.900 -0.202 0.000 1.136 168 Y CA 2.065 60.037 58.100 -0.213 0.000 1.147 168 Y CB -0.637 37.671 38.460 -0.255 0.000 0.987 168 Y HN 0.525 nan 8.280 nan 0.000 0.509 169 N N -1.185 117.354 118.700 -0.269 0.000 2.043 169 N HA -0.212 4.528 4.740 0.000 0.000 0.193 169 N C 1.687 177.052 175.510 -0.241 0.000 1.037 169 N CA 2.358 55.264 53.050 -0.240 0.000 0.851 169 N CB -0.231 38.190 38.487 -0.110 0.000 1.027 169 N HN 0.527 nan 8.380 nan 0.000 0.422 170 T N -2.006 112.431 114.554 -0.195 0.000 3.067 170 T HA 0.114 4.464 4.350 0.000 0.000 0.257 170 T C 1.072 175.657 174.700 -0.192 0.000 1.105 170 T CA 0.332 62.336 62.100 -0.161 0.000 1.104 170 T CB -0.002 68.798 68.868 -0.114 0.000 0.925 170 T HN 0.240 nan 8.240 nan 0.000 0.498 171 L N -0.635 120.449 121.223 -0.232 0.000 4.429 171 L HA -0.136 4.205 4.340 0.000 0.000 0.422 171 L C 0.271 176.973 176.870 -0.280 0.000 1.149 171 L CA 0.288 54.976 54.840 -0.252 0.000 0.972 171 L CB -2.177 39.740 42.059 -0.237 0.000 2.059 171 L HN 0.414 nan 8.230 nan 0.000 0.870 172 L N 0.237 121.331 121.223 -0.215 0.000 2.461 172 L HA 0.156 4.496 4.340 0.000 0.000 0.272 172 L C 1.314 178.080 176.870 -0.173 0.000 1.197 172 L CA -0.071 54.662 54.840 -0.178 0.000 0.836 172 L CB 0.231 42.226 42.059 -0.107 0.000 1.105 172 L HN 0.124 nan 8.230 nan 0.000 0.477 173 R N 1.795 122.209 120.500 -0.143 0.000 2.643 173 R HA 0.148 4.488 4.340 0.000 0.000 0.270 173 R C 1.086 177.391 176.300 0.009 0.000 1.061 173 R CA 0.139 56.192 56.100 -0.078 0.000 1.107 173 R CB 0.305 30.581 30.300 -0.040 0.000 0.999 173 R HN 0.828 nan 8.270 nan 0.000 0.460 174 A N 2.661 125.532 122.820 0.086 0.000 1.903 174 A HA -0.278 4.042 4.320 0.000 0.000 0.219 174 A C 2.251 179.913 177.584 0.129 0.000 1.191 174 A CA 2.235 54.374 52.037 0.169 0.000 0.638 174 A CB -0.795 18.344 19.000 0.233 0.000 0.823 174 A HN 0.881 nan 8.150 nan 0.000 0.451 175 A N -0.632 122.241 122.820 0.088 0.000 1.978 175 A HA -0.189 4.131 4.320 0.000 0.000 0.220 175 A C 1.898 179.509 177.584 0.044 0.000 1.170 175 A CA 1.867 53.939 52.037 0.059 0.000 0.636 175 A CB -0.479 18.552 19.000 0.053 0.000 0.810 175 A HN 0.665 nan 8.150 nan 0.000 0.448 176 E N -0.552 119.672 120.200 0.040 0.000 2.107 176 E HA -0.048 4.302 4.350 0.000 0.000 0.191 176 E C 1.769 178.407 176.600 0.064 0.000 0.982 176 E CA 0.917 57.335 56.400 0.030 0.000 0.809 176 E CB -0.185 29.515 29.700 -0.000 0.000 0.756 176 E HN 0.706 nan 8.360 nan 0.000 0.459 177 I N 0.811 121.441 120.570 0.100 0.000 2.252 177 I HA -0.249 3.922 4.170 0.000 0.000 0.245 177 I C 2.397 178.672 176.117 0.263 0.000 1.102 177 I CA 0.862 62.281 61.300 0.198 0.000 1.385 177 I CB -0.190 37.938 38.000 0.214 0.000 1.064 177 I HN 0.104 nan 8.210 nan 0.000 0.414 178 A N 0.767 123.685 122.820 0.164 0.000 1.858 178 A HA -0.204 4.116 4.320 0.000 0.000 0.216 178 A C 2.359 179.890 177.584 -0.087 0.000 1.190 178 A CA 1.424 53.495 52.037 0.057 0.000 0.617 178 A CB -0.639 18.349 19.000 -0.020 0.000 0.827 178 A HN 0.269 nan 8.150 nan 0.000 0.443 179 R N -0.428 120.032 120.500 -0.066 0.000 2.211 179 R HA -0.051 4.289 4.340 0.000 0.000 0.240 179 R C 0.174 176.533 176.300 0.098 0.000 1.144 179 R CA 0.415 56.479 56.100 -0.059 0.000 0.992 179 R CB -0.678 29.628 30.300 0.010 0.000 0.869 179 R HN 0.540 nan 8.270 nan 0.000 0.462 180 I N 1.304 121.948 120.570 0.124 0.000 2.872 180 I HA -0.102 4.068 4.170 0.000 0.000 0.291 180 I C 0.590 176.889 176.117 0.303 0.000 1.216 180 I CA 0.839 62.238 61.300 0.165 0.000 1.424 180 I CB 0.277 38.353 38.000 0.127 0.000 1.351 180 I HN 0.096 nan 8.210 nan 0.000 0.592 181 R N 2.658 123.264 120.500 0.178 0.000 2.837 181 R HA 0.359 4.699 4.340 0.000 0.000 0.271 181 R C 0.687 177.008 176.300 0.034 0.000 0.993 181 R CA -0.804 55.363 56.100 0.112 0.000 0.931 181 R CB 2.041 32.345 30.300 0.006 0.000 1.206 181 R HN 0.363 nan 8.270 nan 0.000 0.474 182 V N 2.159 122.073 119.914 0.001 0.000 2.392 182 V HA -0.311 3.809 4.120 0.000 0.000 0.249 182 V C 1.949 178.036 176.094 -0.011 0.000 1.059 182 V CA 2.050 64.342 62.300 -0.013 0.000 1.051 182 V CB -0.734 31.069 31.823 -0.033 0.000 0.658 182 V HN 0.753 nan 8.190 nan 0.000 0.455 183 K N 0.658 121.048 120.400 -0.018 0.000 2.103 183 K HA -0.198 4.122 4.320 0.000 0.000 0.207 183 K C 1.322 177.928 176.600 0.010 0.000 1.048 183 K CA 1.819 58.100 56.287 -0.009 0.000 0.930 183 K CB -0.593 31.897 32.500 -0.016 0.000 0.716 183 K HN 0.373 nan 8.250 nan 0.000 0.444 184 D N 1.127 121.532 120.400 0.009 0.000 2.407 184 D HA -0.008 4.632 4.640 0.000 0.000 0.234 184 D C 0.241 176.567 176.300 0.043 0.000 1.029 184 D CA 0.782 54.797 54.000 0.025 0.000 0.937 184 D CB -0.271 40.527 40.800 -0.002 0.000 0.882 184 D HN 0.359 nan 8.370 nan 0.000 0.531 185 I N 0.460 121.048 120.570 0.029 0.000 2.406 185 I HA 0.129 4.299 4.170 0.000 0.000 0.290 185 I C 0.514 176.646 176.117 0.025 0.000 0.999 185 I CA -0.482 60.834 61.300 0.028 0.000 1.124 185 I CB 1.799 39.809 38.000 0.016 0.000 1.289 185 I HN -0.260 nan 8.210 nan 0.000 0.441 186 S N 5.584 121.301 115.700 0.028 0.000 2.561 186 S HA 0.621 5.091 4.470 0.000 0.000 0.282 186 S C -0.185 174.426 174.600 0.018 0.000 1.123 186 S CA -0.858 57.355 58.200 0.022 0.000 1.011 186 S CB 0.943 64.157 63.200 0.023 0.000 1.244 186 S HN 0.457 nan 8.310 nan 0.000 0.503 187 R N 1.483 121.993 120.500 0.016 0.000 2.912 187 R HA 0.344 4.684 4.340 0.000 0.000 0.278 187 R C -0.275 176.033 176.300 0.013 0.000 1.533 187 R CA -0.215 55.894 56.100 0.015 0.000 1.061 187 R CB 0.773 31.081 30.300 0.013 0.000 1.313 187 R HN 0.910 nan 8.270 nan 0.000 0.443 188 T N -1.065 113.498 114.554 0.014 0.000 2.973 188 T HA 0.187 4.537 4.350 0.000 0.000 0.308 188 T C 0.011 174.718 174.700 0.012 0.000 1.177 188 T CA -0.249 61.859 62.100 0.012 0.000 0.938 188 T CB 0.479 69.353 68.868 0.011 0.000 1.791 188 T HN 0.449 nan 8.240 nan 0.000 0.581 189 D N 0.244 120.651 120.400 0.011 0.000 2.899 189 D HA 0.293 4.933 4.640 0.000 0.000 0.254 189 D C 1.196 177.505 176.300 0.014 0.000 1.320 189 D CA 2.084 56.091 54.000 0.012 0.000 0.929 189 D CB -0.825 39.982 40.800 0.011 0.000 1.148 189 D HN 1.074 nan 8.370 nan 0.000 0.571 190 G N 2.773 111.581 108.800 0.014 0.000 2.182 190 G HA2 -0.100 3.860 3.960 0.000 0.000 0.248 190 G HA3 -0.100 3.860 3.960 0.000 0.000 0.248 190 G C 0.982 175.893 174.900 0.018 0.000 1.042 190 G CA 0.186 45.295 45.100 0.015 0.000 0.775 190 G HN 1.446 nan 8.290 nan 0.000 0.501 191 G N -1.510 107.300 108.800 0.016 0.000 2.153 191 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 191 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 191 G C 0.548 175.462 174.900 0.023 0.000 0.994 191 G CA 1.174 46.285 45.100 0.018 0.000 0.698 191 G HN 1.089 nan 8.290 nan 0.000 0.521 192 R N -0.442 120.071 120.500 0.023 0.000 2.784 192 R HA 0.639 4.979 4.340 0.000 0.000 0.266 192 R C 1.321 177.636 176.300 0.025 0.000 1.044 192 R CA 0.523 56.639 56.100 0.026 0.000 1.151 192 R CB 0.185 30.499 30.300 0.024 0.000 1.037 192 R HN 0.408 nan 8.270 nan 0.000 0.478 193 M N 2.179 121.796 119.600 0.028 0.000 2.598 193 M HA 0.464 4.944 4.480 0.000 0.000 0.317 193 M C -0.855 175.460 176.300 0.024 0.000 1.201 193 M CA -0.707 54.610 55.300 0.027 0.000 0.971 193 M CB 1.495 34.114 32.600 0.033 0.000 1.657 193 M HN 0.288 nan 8.290 nan 0.000 0.470 194 L N 1.785 123.023 121.223 0.025 0.000 2.393 194 L HA 0.670 5.010 4.340 0.000 0.000 0.260 194 L C -1.449 175.443 176.870 0.037 0.000 1.002 194 L CA -0.520 54.336 54.840 0.026 0.000 0.818 194 L CB 2.842 44.914 42.059 0.021 0.000 1.369 194 L HN 0.634 nan 8.230 nan 0.000 0.412 195 I N 1.371 121.968 120.570 0.045 0.000 2.497 195 I HA 0.224 4.394 4.170 0.000 0.000 0.284 195 I C -0.926 175.260 176.117 0.114 0.000 1.060 195 I CA -0.753 60.586 61.300 0.065 0.000 1.071 195 I CB 1.542 39.570 38.000 0.047 0.000 1.216 195 I HN 0.522 nan 8.210 nan 0.000 0.442 196 H N 7.613 126.689 119.070 0.010 0.000 3.026 196 H HA 0.348 4.904 4.556 0.000 0.000 0.289 196 H C -0.663 174.674 175.328 0.015 0.000 1.022 196 H CA 0.345 56.398 56.048 0.009 0.000 1.477 196 H CB 0.575 30.343 29.762 0.011 0.000 1.510 196 H HN 0.431 nan 8.280 nan 0.000 0.535 197 I N 2.910 123.683 120.570 0.340 0.000 4.120 197 I HA 0.601 4.771 4.170 0.000 0.000 0.239 197 I C 0.648 176.836 176.117 0.119 0.000 1.195 197 I CA -0.710 60.653 61.300 0.105 0.000 1.348 197 I CB 0.868 38.904 38.000 0.060 0.000 1.409 197 I HN 0.736 nan 8.210 nan 0.000 0.474 198 G N 1.112 109.948 108.800 0.059 0.000 2.193 198 G HA2 0.397 4.357 3.960 0.000 0.000 0.305 198 G HA3 0.397 4.357 3.960 0.000 0.000 0.305 198 G C -0.688 174.223 174.900 0.019 0.000 1.427 198 G CA -0.717 44.416 45.100 0.054 0.000 1.137 198 G HN 0.647 nan 8.290 nan 0.000 0.576 199 R N 0.579 121.083 120.500 0.008 0.000 2.727 199 R HA 0.367 4.707 4.340 0.000 0.000 0.410 199 R C -0.378 175.912 176.300 -0.016 0.000 1.101 199 R CA -0.542 55.546 56.100 -0.019 0.000 1.045 199 R CB 0.572 30.838 30.300 -0.055 0.000 1.380 199 R HN 0.395 nan 8.270 nan 0.000 0.587 200 T N -0.899 113.657 114.554 0.003 0.000 2.928 200 T HA 0.305 4.655 4.350 0.000 0.000 0.296 200 T C -0.305 174.404 174.700 0.014 0.000 1.000 200 T CA -1.126 60.978 62.100 0.006 0.000 0.989 200 T CB 2.247 71.120 68.868 0.008 0.000 1.005 200 T HN 0.071 nan 8.240 nan 0.000 0.442 201 K N 3.723 124.132 120.400 0.015 0.000 2.408 201 K HA 0.195 4.515 4.320 0.000 0.000 0.231 201 K C 0.903 177.511 176.600 0.014 0.000 1.261 201 K CA -0.272 56.026 56.287 0.018 0.000 1.193 201 K CB -0.934 31.579 32.500 0.022 0.000 1.431 201 K HN 0.885 nan 8.250 nan 0.000 0.243 202 T N 0.061 114.624 114.554 0.014 0.000 2.314 202 T HA -0.312 4.038 4.350 0.000 0.000 0.436 202 T C 1.018 175.724 174.700 0.009 0.000 0.907 202 T CA 0.350 62.458 62.100 0.013 0.000 1.131 202 T CB -0.233 68.645 68.868 0.016 0.000 1.007 202 T HN 0.506 nan 8.240 nan 0.000 0.533 203 L N -2.323 118.904 121.223 0.008 0.000 5.583 203 L HA -0.213 4.127 4.340 0.000 0.000 0.053 203 L C 0.972 177.845 176.870 0.005 0.000 3.224 203 L CA 1.973 56.816 54.840 0.005 0.000 1.278 203 L CB -1.569 40.490 42.059 0.001 0.000 3.122 203 L HN 0.857 nan 8.230 nan 0.000 1.059 204 V N 1.423 121.339 119.914 0.004 0.000 2.248 204 V HA 0.416 4.536 4.120 0.000 0.000 0.309 204 V C 0.710 176.808 176.094 0.007 0.000 1.722 204 V CA 0.795 63.098 62.300 0.005 0.000 1.693 204 V CB -1.369 30.456 31.823 0.004 0.000 1.470 204 V HN 0.667 nan 8.190 nan 0.000 0.518 205 S N -0.043 115.662 115.700 0.007 0.000 3.952 205 S HA 0.511 4.981 4.470 0.000 0.000 0.293 205 S C -0.035 174.569 174.600 0.008 0.000 1.090 205 S CA -0.362 57.843 58.200 0.008 0.000 1.264 205 S CB 1.808 65.013 63.200 0.009 0.000 1.393 205 S HN 0.265 nan 8.310 nan 0.000 0.757 206 T N -0.671 113.888 114.554 0.008 0.000 2.923 206 T HA 0.722 5.072 4.350 0.000 0.000 0.281 206 T C 0.913 175.622 174.700 0.016 0.000 0.995 206 T CA 0.063 62.169 62.100 0.009 0.000 0.985 206 T CB 1.139 70.011 68.868 0.006 0.000 1.114 206 T HN 0.853 nan 8.240 nan 0.000 0.548 207 A N 0.797 123.630 122.820 0.021 0.000 2.013 207 A HA 0.694 5.014 4.320 0.000 0.000 0.204 207 A C 1.010 178.637 177.584 0.071 0.000 1.262 207 A CA 0.870 52.929 52.037 0.038 0.000 0.800 207 A CB -0.255 18.764 19.000 0.033 0.000 0.909 207 A HN 0.977 nan 8.150 nan 0.000 0.472 208 G N -2.523 106.314 108.800 0.062 0.000 2.706 208 G HA2 0.463 4.423 3.960 0.000 0.000 0.307 208 G HA3 0.463 4.423 3.960 0.000 0.000 0.307 208 G C -0.398 174.527 174.900 0.042 0.000 1.307 208 G CA 0.560 45.727 45.100 0.112 0.000 0.790 208 G HN 0.664 nan 8.290 nan 0.000 0.503 209 V N -1.426 118.520 119.914 0.053 0.000 3.195 209 V HA 0.352 4.472 4.120 0.000 0.000 0.256 209 V C -0.041 176.055 176.094 0.004 0.000 1.735 209 V CA 1.475 63.782 62.300 0.011 0.000 1.017 209 V CB -0.440 31.386 31.823 0.006 0.000 0.897 209 V HN 1.253 nan 8.190 nan 0.000 0.387 210 E N 1.640 121.865 120.200 0.042 0.000 7.415 210 E HA -0.183 4.167 4.350 0.000 0.000 0.435 210 E C -0.951 175.659 176.600 0.017 0.000 0.434 210 E CA 0.604 57.023 56.400 0.032 0.000 0.755 210 E CB 0.067 29.756 29.700 -0.018 0.000 0.947 210 E HN 0.309 nan 8.360 nan 0.000 0.284 211 K N 1.559 121.973 120.400 0.023 0.000 2.371 211 K HA 0.794 5.114 4.320 0.000 0.000 0.251 211 K C -0.875 175.729 176.600 0.006 0.000 0.934 211 K CA -0.179 56.110 56.287 0.004 0.000 0.798 211 K CB 2.062 34.558 32.500 -0.006 0.000 1.204 211 K HN 0.480 nan 8.250 nan 0.000 0.427 212 A N 2.986 125.805 122.820 -0.002 0.000 2.340 212 A HA 0.698 5.018 4.320 0.000 0.000 0.331 212 A C -0.849 176.737 177.584 0.002 0.000 1.140 212 A CA -0.552 51.488 52.037 0.004 0.000 0.801 212 A CB 0.727 19.730 19.000 0.005 0.000 1.234 212 A HN 0.450 nan 8.150 nan 0.000 0.469 213 L N 0.558 121.790 121.223 0.015 0.000 2.492 213 L HA 0.673 5.013 4.340 0.000 0.000 0.263 213 L C 1.162 178.051 176.870 0.032 0.000 1.062 213 L CA 0.047 54.900 54.840 0.022 0.000 0.817 213 L CB 1.366 43.447 42.059 0.037 0.000 1.441 213 L HN 0.907 nan 8.230 nan 0.000 0.493 214 S N -1.254 114.476 115.700 0.049 0.000 2.739 214 S HA 0.508 4.978 4.470 0.000 0.000 0.306 214 S C 0.893 175.534 174.600 0.067 0.000 1.115 214 S CA -0.706 57.529 58.200 0.059 0.000 0.985 214 S CB 0.599 63.846 63.200 0.079 0.000 1.133 214 S HN 0.432 nan 8.310 nan 0.000 0.541 215 L N 0.748 122.009 121.223 0.063 0.000 2.265 215 L HA 0.067 4.407 4.340 0.000 0.000 0.215 215 L C 2.474 179.390 176.870 0.077 0.000 1.117 215 L CA 1.211 56.087 54.840 0.060 0.000 0.782 215 L CB -1.204 40.884 42.059 0.049 0.000 0.914 215 L HN 0.980 nan 8.230 nan 0.000 0.441 216 G N 0.066 108.927 108.800 0.101 0.000 2.605 216 G HA2 -0.218 3.743 3.960 0.000 0.000 0.215 216 G HA3 -0.218 3.743 3.960 0.000 0.000 0.215 216 G C 1.493 176.490 174.900 0.162 0.000 1.279 216 G CA 0.753 45.934 45.100 0.135 0.000 0.831 216 G HN 0.203 nan 8.290 nan 0.000 0.560 217 V N 0.221 120.251 119.914 0.193 0.000 3.026 217 V HA -0.051 4.069 4.120 0.000 0.000 0.265 217 V C 2.372 178.546 176.094 0.134 0.000 1.121 217 V CA 2.827 65.239 62.300 0.186 0.000 1.142 217 V CB -0.681 31.225 31.823 0.137 0.000 0.730 217 V HN 0.331 nan 8.190 nan 0.000 0.503 218 T N -0.495 114.122 114.554 0.106 0.000 2.942 218 T HA -0.041 4.309 4.350 0.000 0.000 0.265 218 T C 1.820 176.574 174.700 0.089 0.000 1.062 218 T CA 1.673 63.824 62.100 0.085 0.000 1.139 218 T CB -0.082 68.824 68.868 0.064 0.000 0.883 218 T HN 0.587 nan 8.240 nan 0.000 0.468 219 K N 0.175 120.631 120.400 0.093 0.000 2.031 219 K HA 0.014 4.334 4.320 0.000 0.000 0.205 219 K C 2.063 178.729 176.600 0.110 0.000 1.049 219 K CA 0.740 57.079 56.287 0.086 0.000 0.939 219 K CB -0.160 32.385 32.500 0.075 0.000 0.717 219 K HN 0.121 nan 8.250 nan 0.000 0.438 220 L N 0.740 122.044 121.223 0.136 0.000 1.990 220 L HA -0.213 4.127 4.340 0.000 0.000 0.213 220 L C 2.241 179.229 176.870 0.198 0.000 1.072 220 L CA 1.577 56.517 54.840 0.167 0.000 0.755 220 L CB -0.961 41.222 42.059 0.207 0.000 0.889 220 L HN 0.007 nan 8.230 nan 0.000 0.432 221 V N -1.015 119.014 119.914 0.191 0.000 2.427 221 V HA -0.252 3.868 4.120 0.000 0.000 0.248 221 V C 2.390 178.597 176.094 0.190 0.000 1.051 221 V CA 1.310 63.742 62.300 0.219 0.000 1.048 221 V CB -0.618 31.301 31.823 0.161 0.000 0.666 221 V HN 0.457 nan 8.190 nan 0.000 0.456 222 E N 0.264 120.540 120.200 0.126 0.000 2.048 222 E HA -0.300 4.050 4.350 0.000 0.000 0.202 222 E C 2.497 179.149 176.600 0.086 0.000 1.021 222 E CA 1.965 58.414 56.400 0.082 0.000 0.825 222 E CB -0.228 29.510 29.700 0.063 0.000 0.756 222 E HN 0.524 nan 8.360 nan 0.000 0.454 223 R N 0.114 120.684 120.500 0.117 0.000 2.115 223 R HA -0.213 4.127 4.340 0.000 0.000 0.239 223 R C 2.265 178.658 176.300 0.155 0.000 1.133 223 R CA 1.931 58.103 56.100 0.120 0.000 0.935 223 R CB -0.709 29.677 30.300 0.144 0.000 0.853 223 R HN 0.494 nan 8.270 nan 0.000 0.433 224 W N 1.883 123.218 121.300 0.059 0.000 2.280 224 W HA -0.326 4.334 4.660 0.000 0.000 0.332 224 W C 1.751 178.283 176.519 0.022 0.000 1.300 224 W CA 1.836 59.218 57.345 0.063 0.000 1.274 224 W CB -0.364 29.150 29.460 0.090 0.000 1.141 224 W HN 0.105 nan 8.180 nan 0.000 0.474 225 I N 0.780 121.264 120.570 -0.144 0.000 2.151 225 I HA -0.403 3.767 4.170 0.000 0.000 0.243 225 I C 2.772 178.739 176.117 -0.252 0.000 1.080 225 I CA 1.924 63.066 61.300 -0.263 0.000 1.339 225 I CB -1.462 36.484 38.000 -0.091 0.000 1.039 225 I HN 0.063 nan 8.210 nan 0.000 0.409 226 S N 0.959 116.580 115.700 -0.132 0.000 2.359 226 S HA -0.148 4.322 4.470 0.000 0.000 0.223 226 S C 1.993 176.507 174.600 -0.144 0.000 1.039 226 S CA 2.046 60.185 58.200 -0.102 0.000 1.042 226 S CB -0.429 62.749 63.200 -0.036 0.000 0.915 226 S HN 0.258 nan 8.310 nan 0.000 0.439 227 V N 2.391 122.205 119.914 -0.166 0.000 2.249 227 V HA -0.077 4.043 4.120 0.000 0.000 0.239 227 V C 2.873 178.765 176.094 -0.337 0.000 1.038 227 V CA 1.797 63.992 62.300 -0.173 0.000 1.005 227 V CB -1.564 30.222 31.823 -0.063 0.000 0.646 227 V HN 0.770 nan 8.190 nan 0.000 0.455 228 S N 1.353 116.614 115.700 -0.731 0.000 2.421 228 S HA -0.237 4.233 4.470 0.000 0.000 0.239 228 S C 1.901 176.224 174.600 -0.462 0.000 1.054 228 S CA 1.740 59.386 58.200 -0.923 0.000 1.035 228 S CB -1.326 60.690 63.200 -1.974 0.000 0.840 228 S HN 1.647 nan 8.310 nan 0.000 0.475 229 G N 0.013 108.588 108.800 -0.376 0.000 2.180 229 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 229 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 229 G C 0.737 175.517 174.900 -0.201 0.000 0.989 229 G CA 0.760 45.727 45.100 -0.221 0.000 0.692 229 G HN 1.211 nan 8.290 nan 0.000 0.526 230 V N 0.429 120.177 119.914 -0.277 0.000 2.469 230 V HA 0.009 4.129 4.120 0.000 0.000 0.251 230 V C 2.985 179.005 176.094 -0.124 0.000 1.064 230 V CA 2.901 65.093 62.300 -0.181 0.000 1.066 230 V CB -0.660 31.050 31.823 -0.187 0.000 0.667 230 V HN 1.452 nan 8.190 nan 0.000 0.461 231 A N -0.224 122.515 122.820 -0.134 0.000 2.148 231 A HA -0.282 4.038 4.320 0.000 0.000 0.222 231 A C 1.784 179.325 177.584 -0.072 0.000 1.161 231 A CA 1.964 53.947 52.037 -0.091 0.000 0.662 231 A CB -0.771 18.177 19.000 -0.085 0.000 0.799 231 A HN 0.696 nan 8.150 nan 0.000 0.466 232 D N -0.384 119.971 120.400 -0.075 0.000 2.265 232 D HA -0.087 4.554 4.640 0.000 0.000 0.208 232 D C 0.266 176.535 176.300 -0.051 0.000 0.977 232 D CA 1.586 55.551 54.000 -0.059 0.000 0.871 232 D CB -0.041 40.724 40.800 -0.057 0.000 0.925 232 D HN 0.562 nan 8.370 nan 0.000 0.485 233 D N -1.330 119.037 120.400 -0.056 0.000 2.621 233 D HA 0.136 4.776 4.640 0.000 0.000 0.274 233 D C -2.168 174.090 176.300 -0.069 0.000 1.215 233 D CA -1.916 52.051 54.000 -0.056 0.000 0.810 233 D CB 0.963 41.731 40.800 -0.053 0.000 1.248 233 D HN -0.273 nan 8.370 nan 0.000 0.517 234 P HA -0.179 nan 4.420 nan 0.000 0.222 234 P C 0.799 178.046 177.300 -0.088 0.000 1.139 234 P CA 0.855 63.917 63.100 -0.064 0.000 0.794 234 P CB 0.147 31.820 31.700 -0.045 0.000 0.750 235 N N -1.273 117.360 118.700 -0.112 0.000 2.398 235 N HA -0.000 4.740 4.740 0.000 0.000 0.188 235 N C 0.477 175.818 175.510 -0.283 0.000 1.122 235 N CA 0.102 53.055 53.050 -0.162 0.000 0.866 235 N CB -0.237 38.170 38.487 -0.134 0.000 0.970 235 N HN 0.154 nan 8.380 nan 0.000 0.462 236 N N 0.088 118.662 118.700 -0.210 0.000 2.399 236 N HA 0.036 4.776 4.740 0.000 0.000 0.250 236 N C -0.869 174.517 175.510 -0.207 0.000 1.272 236 N CA 0.326 53.253 53.050 -0.205 0.000 0.928 236 N CB 0.325 38.762 38.487 -0.083 0.000 1.158 236 N HN -0.035 nan 8.380 nan 0.000 0.463 237 Y N 0.846 121.168 120.300 0.037 0.000 2.361 237 Y HA 0.217 4.767 4.550 0.000 0.000 0.332 237 Y C 1.048 176.982 175.900 0.058 0.000 1.101 237 Y CA -0.769 57.362 58.100 0.053 0.000 1.137 237 Y CB 1.077 39.590 38.460 0.089 0.000 1.207 237 Y HN 0.383 nan 8.280 nan 0.000 0.463 238 L N 1.941 123.265 121.223 0.167 0.000 2.012 238 L HA -0.084 4.256 4.340 0.000 0.000 0.210 238 L C -0.079 176.849 176.870 0.096 0.000 1.073 238 L CA 1.779 56.612 54.840 -0.012 0.000 0.748 238 L CB -0.449 41.429 42.059 -0.301 0.000 0.891 238 L HN 0.408 nan 8.230 nan 0.000 0.431 239 F N -0.020 120.135 119.950 0.341 0.000 2.408 239 F HA 0.448 4.975 4.527 0.000 0.000 0.344 239 F C 0.637 176.580 175.800 0.239 0.000 1.112 239 F CA -0.910 57.226 58.000 0.227 0.000 1.096 239 F CB 0.580 39.574 39.000 -0.010 0.000 1.129 239 F HN 0.173 nan 8.300 nan 0.000 0.486 240 C N 1.856 121.463 119.300 0.513 0.000 3.154 240 C HA 0.870 5.330 4.460 0.000 0.000 0.312 240 C C -0.409 174.744 174.990 0.272 0.000 1.349 240 C CA -1.673 57.561 59.018 0.359 0.000 1.518 240 C CB 1.780 29.741 27.740 0.367 0.000 1.934 240 C HN 0.956 nan 8.230 nan 0.000 0.462 241 R N 1.068 121.675 120.500 0.177 0.000 2.694 241 R HA 0.636 4.976 4.340 0.000 0.000 0.268 241 R C -1.070 175.330 176.300 0.168 0.000 1.061 241 R CA -0.400 55.770 56.100 0.117 0.000 1.133 241 R CB 0.141 30.485 30.300 0.073 0.000 1.020 241 R HN 0.546 nan 8.270 nan 0.000 0.475 242 V N 3.049 123.038 119.914 0.126 0.000 2.380 242 V HA 0.270 4.390 4.120 0.000 0.000 0.286 242 V C 0.264 176.408 176.094 0.084 0.000 1.015 242 V CA -0.791 61.598 62.300 0.147 0.000 0.834 242 V CB 1.136 33.073 31.823 0.191 0.000 1.009 242 V HN 0.685 nan 8.190 nan 0.000 0.428 243 R N 2.715 123.260 120.500 0.075 0.000 2.893 243 R HA 0.121 4.461 4.340 0.000 0.000 0.279 243 R C 1.797 178.124 176.300 0.044 0.000 1.076 243 R CA -0.030 56.100 56.100 0.051 0.000 1.203 243 R CB 0.444 30.771 30.300 0.045 0.000 1.137 243 R HN 0.758 nan 8.270 nan 0.000 0.541 244 K N 0.989 121.409 120.400 0.033 0.000 2.360 244 K HA -0.196 4.124 4.320 0.000 0.000 0.201 244 K C 0.442 177.060 176.600 0.030 0.000 1.046 244 K CA 2.179 58.483 56.287 0.028 0.000 0.945 244 K CB -0.319 32.195 32.500 0.022 0.000 0.750 244 K HN 0.715 nan 8.250 nan 0.000 0.464 245 N N -0.115 118.604 118.700 0.032 0.000 2.398 245 N HA 0.054 4.794 4.740 0.000 0.000 0.188 245 N C 0.446 175.979 175.510 0.038 0.000 1.122 245 N CA 0.132 53.200 53.050 0.030 0.000 0.866 245 N CB 0.249 38.752 38.487 0.026 0.000 0.970 245 N HN 0.284 nan 8.380 nan 0.000 0.462 246 G N 0.425 109.254 108.800 0.048 0.000 2.272 246 G HA2 -0.231 3.730 3.960 0.000 0.000 0.280 246 G HA3 -0.231 3.730 3.960 0.000 0.000 0.280 246 G C -0.499 174.443 174.900 0.069 0.000 1.067 246 G CA 0.028 45.167 45.100 0.064 0.000 0.902 246 G HN 0.246 nan 8.290 nan 0.000 0.500 247 V N 0.362 120.316 119.914 0.067 0.000 2.407 247 V HA 0.776 4.896 4.120 0.000 0.000 0.291 247 V C 0.857 176.999 176.094 0.081 0.000 1.018 247 V CA -0.421 61.914 62.300 0.058 0.000 0.842 247 V CB 1.297 33.142 31.823 0.038 0.000 0.996 247 V HN 1.141 nan 8.190 nan 0.000 0.426 248 A N 4.021 126.894 122.820 0.088 0.000 2.346 248 A HA 0.787 5.107 4.320 0.000 0.000 0.255 248 A C 0.490 178.125 177.584 0.085 0.000 1.113 248 A CA 0.354 52.468 52.037 0.129 0.000 0.798 248 A CB 0.458 19.494 19.000 0.060 0.000 1.073 248 A HN 1.771 nan 8.150 nan 0.000 0.502 249 A N 1.258 124.147 122.820 0.114 0.000 2.768 249 A HA 0.614 4.934 4.320 0.000 0.000 0.298 249 A C -2.788 174.855 177.584 0.099 0.000 1.159 249 A CA -1.084 51.003 52.037 0.084 0.000 0.783 249 A CB 0.217 19.265 19.000 0.081 0.000 1.333 249 A HN 0.547 nan 8.150 nan 0.000 0.412 250 P HA 0.384 nan 4.420 nan 0.000 0.270 250 P C 0.075 177.420 177.300 0.075 0.000 1.227 250 P CA 0.255 63.397 63.100 0.069 0.000 0.788 250 P CB 0.819 32.524 31.700 0.008 0.000 0.926 251 S N -0.791 114.959 115.700 0.082 0.000 2.579 251 S HA 0.531 5.001 4.470 0.000 0.000 0.290 251 S C -0.348 174.245 174.600 -0.012 0.000 1.123 251 S CA -0.037 58.205 58.200 0.070 0.000 0.894 251 S CB 0.414 63.698 63.200 0.140 0.000 1.095 251 S HN 0.353 nan 8.310 nan 0.000 0.450 252 A N 2.426 125.181 122.820 -0.109 0.000 2.343 252 A HA 0.338 4.658 4.320 0.000 0.000 0.223 252 A C 1.328 178.742 177.584 -0.284 0.000 1.214 252 A CA 0.946 52.790 52.037 -0.322 0.000 0.900 252 A CB -0.234 18.640 19.000 -0.210 0.000 0.942 252 A HN 1.245 nan 8.150 nan 0.000 0.507 253 T N -3.880 110.658 114.554 -0.027 0.000 3.040 253 T HA 0.390 4.740 4.350 0.000 0.000 0.266 253 T C 0.266 175.108 174.700 0.237 0.000 1.005 253 T CA 0.241 62.396 62.100 0.091 0.000 0.906 253 T CB 0.280 69.178 68.868 0.051 0.000 1.082 253 T HN 0.059 nan 8.240 nan 0.000 0.531 254 S N 1.999 117.918 115.700 0.365 0.000 2.668 254 S HA 0.390 4.860 4.470 0.000 0.000 0.277 254 S C -0.837 173.935 174.600 0.287 0.000 1.170 254 S CA -0.924 57.448 58.200 0.286 0.000 0.994 254 S CB 1.338 64.629 63.200 0.150 0.000 1.051 254 S HN 0.541 nan 8.310 nan 0.000 0.484 255 Q N 2.943 122.717 119.800 -0.044 0.000 2.169 255 Q HA 0.604 4.944 4.340 0.000 0.000 0.234 255 Q C -0.507 175.444 176.000 -0.082 0.000 0.980 255 Q CA -0.919 54.704 55.803 -0.300 0.000 0.941 255 Q CB 1.028 29.321 28.738 -0.741 0.000 1.199 255 Q HN 0.525 nan 8.270 nan 0.000 0.496 256 L N 2.163 123.351 121.223 -0.058 0.000 2.367 256 L HA 0.110 4.450 4.340 0.000 0.000 0.275 256 L C 0.218 177.053 176.870 -0.057 0.000 1.129 256 L CA -0.326 54.491 54.840 -0.039 0.000 0.839 256 L CB 1.185 43.208 42.059 -0.060 0.000 1.133 256 L HN 0.854 nan 8.230 nan 0.000 0.453 257 S N 3.780 119.456 115.700 -0.039 0.000 2.549 257 S HA 0.059 4.529 4.470 0.000 0.000 0.286 257 S C 1.341 175.927 174.600 -0.023 0.000 1.314 257 S CA -0.639 57.547 58.200 -0.024 0.000 1.062 257 S CB 0.694 63.887 63.200 -0.011 0.000 0.865 257 S HN 0.610 nan 8.310 nan 0.000 0.498 258 L N 2.686 123.911 121.223 0.003 0.000 2.064 258 L HA -0.188 4.152 4.340 0.000 0.000 0.216 258 L C 3.054 179.946 176.870 0.038 0.000 1.077 258 L CA 1.885 56.743 54.840 0.029 0.000 0.766 258 L CB -1.029 41.057 42.059 0.044 0.000 0.890 258 L HN 0.948 nan 8.230 nan 0.000 0.435 259 S N -0.610 115.102 115.700 0.021 0.000 2.402 259 S HA -0.240 4.230 4.470 0.000 0.000 0.233 259 S C 2.015 176.643 174.600 0.047 0.000 1.030 259 S CA 1.388 59.606 58.200 0.030 0.000 1.003 259 S CB -0.057 63.147 63.200 0.007 0.000 0.813 259 S HN 0.483 nan 8.310 nan 0.000 0.477 260 A N 1.472 124.281 122.820 -0.017 0.000 1.854 260 A HA 0.152 4.472 4.320 0.000 0.000 0.214 260 A C 2.170 179.657 177.584 -0.161 0.000 1.192 260 A CA 1.255 53.244 52.037 -0.081 0.000 0.611 260 A CB -0.836 18.094 19.000 -0.117 0.000 0.832 260 A HN 0.562 nan 8.150 nan 0.000 0.442 261 L N -0.678 120.420 121.223 -0.208 0.000 2.081 261 L HA -0.269 4.071 4.340 0.000 0.000 0.212 261 L C 2.721 179.572 176.870 -0.032 0.000 1.080 261 L CA 1.820 56.445 54.840 -0.359 0.000 0.754 261 L CB -0.964 41.011 42.059 -0.140 0.000 0.893 261 L HN 0.651 nan 8.230 nan 0.000 0.433 262 H N 0.503 119.588 119.070 0.026 0.000 2.423 262 H HA -0.105 4.451 4.556 0.000 0.000 0.297 262 H C 2.026 177.418 175.328 0.107 0.000 1.075 262 H CA 1.526 57.648 56.048 0.124 0.000 1.342 262 H CB 0.165 29.960 29.762 0.055 0.000 1.395 262 H HN 0.315 nan 8.280 nan 0.000 0.530 263 G N 1.193 109.994 108.800 0.001 0.000 2.402 263 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 263 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 263 G C 1.973 176.809 174.900 -0.107 0.000 1.162 263 G CA 0.819 45.887 45.100 -0.053 0.000 0.777 263 G HN 0.410 nan 8.290 nan 0.000 0.539 264 I N -0.224 120.221 120.570 -0.208 0.000 2.208 264 I HA -0.183 3.988 4.170 0.000 0.000 0.245 264 I C 2.469 178.484 176.117 -0.170 0.000 1.097 264 I CA 0.975 62.106 61.300 -0.280 0.000 1.363 264 I CB -0.291 37.352 38.000 -0.595 0.000 1.051 264 I HN 0.051 nan 8.210 nan 0.000 0.413 265 F N 0.997 120.903 119.950 -0.072 0.000 2.075 265 F HA -0.136 4.391 4.527 0.000 0.000 0.297 265 F C 2.566 178.428 175.800 0.105 0.000 1.113 265 F CA 1.858 59.877 58.000 0.031 0.000 1.218 265 F CB -1.306 37.698 39.000 0.007 0.000 0.984 265 F HN 0.011 nan 8.300 nan 0.000 0.472 266 G N -0.771 108.089 108.800 0.099 0.000 2.433 266 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 266 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 266 G C 1.871 176.840 174.900 0.114 0.000 1.186 266 G CA 0.879 46.007 45.100 0.047 0.000 0.779 266 G HN 0.484 nan 8.290 nan 0.000 0.543 267 A N -0.015 122.841 122.820 0.061 0.000 1.978 267 A HA -0.039 4.281 4.320 0.000 0.000 0.220 267 A C 2.486 180.142 177.584 0.120 0.000 1.170 267 A CA 2.492 54.567 52.037 0.063 0.000 0.636 267 A CB -0.787 18.220 19.000 0.012 0.000 0.810 267 A HN 0.325 nan 8.150 nan 0.000 0.448 268 T N -1.876 112.790 114.554 0.185 0.000 2.851 268 T HA -0.083 4.267 4.350 0.000 0.000 0.262 268 T C 1.860 176.817 174.700 0.429 0.000 1.043 268 T CA 1.100 63.370 62.100 0.282 0.000 1.140 268 T CB -0.419 68.617 68.868 0.280 0.000 0.872 268 T HN 0.682 nan 8.240 nan 0.000 0.446 269 H N 1.646 120.938 119.070 0.370 0.000 2.352 269 H HA -0.103 4.453 4.556 0.000 0.000 0.299 269 H C 2.632 178.042 175.328 0.137 0.000 1.097 269 H CA 1.877 57.979 56.048 0.090 0.000 1.311 269 H CB 0.076 29.669 29.762 -0.280 0.000 1.377 269 H HN 0.293 nan 8.280 nan 0.000 0.504 270 R N 0.771 121.379 120.500 0.180 0.000 2.080 270 R HA -0.149 4.191 4.340 0.000 0.000 0.236 270 R C 2.613 178.950 176.300 0.061 0.000 1.137 270 R CA 1.741 57.902 56.100 0.101 0.000 0.943 270 R CB -0.755 29.599 30.300 0.090 0.000 0.846 270 R HN 0.328 nan 8.270 nan 0.000 0.431 271 L N 0.813 122.085 121.223 0.082 0.000 2.051 271 L HA -0.180 4.160 4.340 0.000 0.000 0.214 271 L C 2.099 178.967 176.870 -0.003 0.000 1.076 271 L CA 1.902 56.771 54.840 0.048 0.000 0.758 271 L CB -0.160 41.943 42.059 0.073 0.000 0.890 271 L HN 0.386 nan 8.230 nan 0.000 0.433 272 I N -2.304 118.263 120.570 -0.006 0.000 2.494 272 I HA -0.163 4.007 4.170 0.000 0.000 0.250 272 I C 1.394 177.240 176.117 -0.452 0.000 1.112 272 I CA 0.775 61.949 61.300 -0.210 0.000 1.438 272 I CB -0.074 37.814 38.000 -0.186 0.000 1.111 272 I HN 0.190 nan 8.210 nan 0.000 0.431 273 Y N 0.992 121.124 120.300 -0.279 0.000 2.449 273 Y HA 0.428 4.978 4.550 0.000 0.000 0.254 273 Y C 1.361 177.179 175.900 -0.136 0.000 1.140 273 Y CA 0.071 58.010 58.100 -0.268 0.000 1.272 273 Y CB -0.305 37.855 38.460 -0.499 0.000 1.114 273 Y HN 0.154 nan 8.280 nan 0.000 0.525 274 G N 1.132 109.945 108.800 0.021 0.000 2.880 274 G HA2 0.029 3.989 3.960 0.000 0.000 0.617 274 G HA3 0.029 3.989 3.960 0.000 0.000 0.617 274 G C 0.158 175.088 174.900 0.049 0.000 1.493 274 G CA -0.666 44.450 45.100 0.026 0.000 0.916 274 G HN 0.947 nan 8.290 nan 0.000 0.553 275 A N 0.285 123.128 122.820 0.037 0.000 2.354 275 A HA 0.210 4.531 4.320 0.000 0.000 0.290 275 A C 1.061 178.670 177.584 0.043 0.000 1.037 275 A CA 2.236 54.294 52.037 0.035 0.000 1.257 275 A CB -0.114 18.900 19.000 0.024 0.000 0.757 275 A HN 2.251 nan 8.150 nan 0.000 0.335 276 K N 1.481 121.904 120.400 0.037 0.000 2.606 276 K HA -0.027 4.293 4.320 0.000 0.000 0.279 276 K C 0.562 177.177 176.600 0.026 0.000 0.961 276 K CA 1.503 57.809 56.287 0.030 0.000 1.002 276 K CB 0.283 32.794 32.500 0.019 0.000 0.871 276 K HN 0.778 nan 8.250 nan 0.000 0.508 277 D N 1.064 121.475 120.400 0.018 0.000 2.589 277 D HA 0.116 4.757 4.640 0.000 0.000 0.268 277 D C -0.534 175.769 176.300 0.004 0.000 1.182 277 D CA -0.588 53.421 54.000 0.014 0.000 1.087 277 D CB -0.152 40.657 40.800 0.015 0.000 1.186 277 D HN 0.432 nan 8.370 nan 0.000 0.620 278 D N 0.385 120.788 120.400 0.004 0.000 4.364 278 D HA -0.110 4.530 4.640 0.000 0.000 0.191 278 D C -0.237 176.062 176.300 -0.003 0.000 1.190 278 D CA 0.697 54.698 54.000 0.001 0.000 0.731 278 D CB -1.362 39.437 40.800 -0.001 0.000 1.138 278 D HN 0.225 nan 8.370 nan 0.000 0.529 279 S N -0.274 115.425 115.700 -0.002 0.000 3.722 279 S HA 0.068 4.538 4.470 0.000 0.000 0.446 279 S C 1.588 176.183 174.600 -0.008 0.000 1.120 279 S CA 0.843 59.040 58.200 -0.005 0.000 0.854 279 S CB 0.414 63.612 63.200 -0.003 0.000 0.669 279 S HN 0.787 nan 8.310 nan 0.000 0.454 280 G N 1.724 110.516 108.800 -0.012 0.000 3.211 280 G HA2 -0.005 3.956 3.960 0.000 0.000 0.202 280 G HA3 -0.005 3.956 3.960 0.000 0.000 0.202 280 G C -0.276 174.610 174.900 -0.023 0.000 1.035 280 G CA 0.177 45.268 45.100 -0.016 0.000 0.846 280 G HN 0.894 nan 8.290 nan 0.000 0.464 281 Q N -1.287 118.498 119.800 -0.025 0.000 0.283 281 Q HA -0.052 4.288 4.340 0.000 0.000 0.252 281 Q C -0.473 175.499 176.000 -0.048 0.000 1.091 281 Q CA 0.077 55.855 55.803 -0.042 0.000 0.247 281 Q CB -0.675 28.031 28.738 -0.053 0.000 5.610 281 Q HN 1.125 nan 8.270 nan 0.000 0.290 282 R N -0.356 120.084 120.500 -0.100 0.000 1.880 282 R HA -0.148 4.192 4.340 0.000 0.000 0.387 282 R C -1.193 175.077 176.300 -0.051 0.000 1.166 282 R CA 1.006 57.003 56.100 -0.172 0.000 0.844 282 R CB -2.035 28.198 30.300 -0.111 0.000 2.694 282 R HN 0.836 nan 8.270 nan 0.000 0.489 283 Y N -0.907 119.371 120.300 -0.038 0.000 3.305 283 Y HA -0.278 4.272 4.550 0.000 0.000 0.209 283 Y C 1.454 177.277 175.900 -0.128 0.000 1.354 283 Y CA 0.872 58.932 58.100 -0.067 0.000 1.392 283 Y CB -1.539 36.895 38.460 -0.044 0.000 1.446 283 Y HN 0.644 nan 8.280 nan 0.000 0.553 284 L N -1.552 119.635 121.223 -0.060 0.000 2.307 284 L HA 0.284 4.624 4.340 0.000 0.000 0.211 284 L C 1.619 178.277 176.870 -0.352 0.000 1.099 284 L CA 1.125 55.888 54.840 -0.129 0.000 0.816 284 L CB -0.026 41.987 42.059 -0.076 0.000 0.952 284 L HN 0.498 nan 8.230 nan 0.000 0.455 285 A N -1.843 120.725 122.820 -0.420 0.000 2.470 285 A HA 0.480 4.800 4.320 0.000 0.000 0.271 285 A C -1.492 175.762 177.584 -0.550 0.000 1.269 285 A CA -0.579 50.918 52.037 -0.900 0.000 0.828 285 A CB 0.530 19.299 19.000 -0.384 0.000 1.374 285 A HN 0.067 nan 8.150 nan 0.000 0.454 286 W N 1.525 122.654 121.300 -0.286 0.000 2.272 286 W HA 0.468 5.128 4.660 0.000 0.000 0.318 286 W C 0.669 177.116 176.519 -0.120 0.000 1.255 286 W CA -0.056 57.239 57.345 -0.083 0.000 1.200 286 W CB 1.082 30.651 29.460 0.181 0.000 1.170 286 W HN 0.860 nan 8.180 nan 0.000 0.549 287 S N 0.674 116.406 115.700 0.053 0.000 2.748 287 S HA 0.607 5.077 4.470 0.000 0.000 0.299 287 S C 1.185 175.586 174.600 -0.333 0.000 1.119 287 S CA -0.130 58.076 58.200 0.009 0.000 0.997 287 S CB 1.102 64.414 63.200 0.187 0.000 1.223 287 S HN 0.517 nan 8.310 nan 0.000 0.541 288 G N -0.692 108.077 108.800 -0.052 0.000 2.498 288 G HA2 -0.118 3.842 3.960 0.000 0.000 0.219 288 G HA3 -0.118 3.842 3.960 0.000 0.000 0.219 288 G C 0.917 175.723 174.900 -0.158 0.000 1.119 288 G CA 0.684 45.727 45.100 -0.095 0.000 0.766 288 G HN 0.796 nan 8.290 nan 0.000 0.552 289 H N -0.493 118.437 119.070 -0.233 0.000 2.575 289 H HA 0.305 4.861 4.556 0.000 0.000 0.267 289 H C 2.614 177.804 175.328 -0.229 0.000 0.966 289 H CA 0.295 56.249 56.048 -0.155 0.000 1.165 289 H CB 0.439 30.201 29.762 -0.000 0.000 1.433 289 H HN 0.211 nan 8.280 nan 0.000 0.544 290 S N 0.251 115.791 115.700 -0.266 0.000 2.359 290 S HA -0.267 4.203 4.470 0.000 0.000 0.223 290 S C 2.430 176.983 174.600 -0.079 0.000 1.039 290 S CA 1.312 59.414 58.200 -0.163 0.000 1.042 290 S CB -0.384 62.729 63.200 -0.145 0.000 0.915 290 S HN 0.623 nan 8.310 nan 0.000 0.439 291 A N 1.202 123.935 122.820 -0.144 0.000 1.933 291 A HA -0.109 4.211 4.320 0.000 0.000 0.218 291 A C 2.151 179.758 177.584 0.039 0.000 1.175 291 A CA 1.510 53.633 52.037 0.143 0.000 0.628 291 A CB -0.426 18.651 19.000 0.128 0.000 0.814 291 A HN 0.410 nan 8.150 nan 0.000 0.444 292 R N -0.943 119.506 120.500 -0.086 0.000 2.066 292 R HA -0.038 4.302 4.340 0.000 0.000 0.232 292 R C 1.991 178.322 176.300 0.053 0.000 1.131 292 R CA 1.373 57.445 56.100 -0.047 0.000 0.955 292 R CB -0.446 29.749 30.300 -0.175 0.000 0.851 292 R HN 0.344 nan 8.270 nan 0.000 0.432 293 V N 0.015 119.846 119.914 -0.139 0.000 2.490 293 V HA -0.168 3.952 4.120 0.000 0.000 0.250 293 V C 2.132 178.145 176.094 -0.135 0.000 1.061 293 V CA 2.086 64.143 62.300 -0.404 0.000 1.064 293 V CB -0.604 30.905 31.823 -0.522 0.000 0.670 293 V HN 0.585 nan 8.190 nan 0.000 0.461 294 G N -0.648 108.157 108.800 0.008 0.000 2.404 294 G HA2 -0.064 3.896 3.960 0.000 0.000 0.213 294 G HA3 -0.064 3.896 3.960 0.000 0.000 0.213 294 G C 1.769 176.759 174.900 0.150 0.000 1.189 294 G CA 0.767 45.939 45.100 0.119 0.000 0.796 294 G HN 0.561 nan 8.290 nan 0.000 0.532 295 A N 1.239 124.095 122.820 0.061 0.000 1.933 295 A HA 0.239 4.559 4.320 0.000 0.000 0.218 295 A C 2.771 180.342 177.584 -0.022 0.000 1.175 295 A CA 2.229 54.173 52.037 -0.156 0.000 0.628 295 A CB -0.755 17.961 19.000 -0.473 0.000 0.814 295 A HN 0.745 nan 8.150 nan 0.000 0.444 296 A N 0.216 123.065 122.820 0.049 0.000 1.851 296 A HA -0.220 4.100 4.320 0.000 0.000 0.216 296 A C 2.236 179.840 177.584 0.033 0.000 1.195 296 A CA 1.812 53.890 52.037 0.068 0.000 0.622 296 A CB -0.562 18.486 19.000 0.081 0.000 0.831 296 A HN 0.565 nan 8.150 nan 0.000 0.444 297 R N -0.349 120.172 120.500 0.035 0.000 2.083 297 R HA -0.137 4.203 4.340 0.000 0.000 0.237 297 R C 1.861 178.185 176.300 0.039 0.000 1.137 297 R CA 1.572 57.691 56.100 0.033 0.000 0.951 297 R CB -0.583 29.738 30.300 0.035 0.000 0.851 297 R HN 0.484 nan 8.270 nan 0.000 0.434 298 D N 0.473 120.909 120.400 0.061 0.000 2.116 298 D HA -0.212 4.428 4.640 0.000 0.000 0.193 298 D C 1.818 178.147 176.300 0.047 0.000 0.998 298 D CA 1.411 55.455 54.000 0.072 0.000 0.836 298 D CB -0.152 40.730 40.800 0.137 0.000 0.951 298 D HN 0.163 nan 8.370 nan 0.000 0.449 299 M N 0.017 119.635 119.600 0.030 0.000 2.213 299 M HA -0.117 4.363 4.480 0.000 0.000 0.263 299 M C 1.925 178.235 176.300 0.017 0.000 1.062 299 M CA 1.375 56.686 55.300 0.018 0.000 1.105 299 M CB 0.142 32.748 32.600 0.011 0.000 1.385 299 M HN 0.021 nan 8.290 nan 0.000 0.417 300 A N -0.493 122.336 122.820 0.015 0.000 1.970 300 A HA -0.064 4.256 4.320 0.000 0.000 0.216 300 A C 2.052 179.642 177.584 0.010 0.000 1.170 300 A CA 1.013 53.053 52.037 0.006 0.000 0.645 300 A CB -0.452 18.547 19.000 -0.002 0.000 0.816 300 A HN 0.424 nan 8.150 nan 0.000 0.447 301 R N -0.639 119.872 120.500 0.018 0.000 2.237 301 R HA 0.018 4.358 4.340 0.000 0.000 0.219 301 R C 1.334 177.645 176.300 0.019 0.000 1.080 301 R CA 0.836 56.948 56.100 0.020 0.000 0.995 301 R CB -0.148 30.168 30.300 0.027 0.000 0.875 301 R HN 0.449 nan 8.270 nan 0.000 0.462 302 A N 0.132 122.964 122.820 0.020 0.000 2.545 302 A HA 0.281 4.601 4.320 0.000 0.000 0.277 302 A C 0.664 178.256 177.584 0.013 0.000 1.301 302 A CA 0.221 52.270 52.037 0.019 0.000 0.935 302 A CB 0.206 19.221 19.000 0.024 0.000 1.093 302 A HN 0.286 nan 8.150 nan 0.000 0.519 303 G N -0.266 108.540 108.800 0.010 0.000 2.334 303 G HA2 -0.175 3.785 3.960 0.000 0.000 0.279 303 G HA3 -0.175 3.785 3.960 0.000 0.000 0.279 303 G C 0.646 175.550 174.900 0.006 0.000 0.918 303 G CA 0.451 45.555 45.100 0.006 0.000 1.314 303 G HN 0.521 nan 8.290 nan 0.000 0.463 304 V N 0.373 120.291 119.914 0.007 0.000 2.326 304 V HA 0.512 4.632 4.120 0.000 0.000 0.237 304 V C 1.410 177.508 176.094 0.006 0.000 1.044 304 V CA 2.054 64.358 62.300 0.008 0.000 1.035 304 V CB 0.337 32.166 31.823 0.010 0.000 0.675 304 V HN 1.752 nan 8.190 nan 0.000 0.470 305 S N -2.713 112.989 115.700 0.004 0.000 2.858 305 S HA 0.119 4.590 4.470 0.000 0.000 0.286 305 S C -0.295 174.305 174.600 0.001 0.000 0.807 305 S CA -0.591 57.610 58.200 0.002 0.000 0.800 305 S CB -0.108 63.095 63.200 0.005 0.000 1.005 305 S HN 0.096 nan 8.310 nan 0.000 0.520 306 I N 4.096 124.661 120.570 -0.007 0.000 2.394 306 I HA 0.102 4.272 4.170 0.000 0.000 0.251 306 I C -1.174 174.947 176.117 0.008 0.000 1.136 306 I CA 0.641 61.933 61.300 -0.012 0.000 1.425 306 I CB -0.480 37.499 38.000 -0.034 0.000 1.079 306 I HN 0.536 nan 8.210 nan 0.000 0.425 307 P HA -0.174 nan 4.420 nan 0.000 0.215 307 P C 1.549 178.869 177.300 0.033 0.000 1.157 307 P CA 1.208 64.321 63.100 0.022 0.000 0.859 307 P CB 0.070 31.778 31.700 0.013 0.000 0.786 308 E N -0.593 119.622 120.200 0.025 0.000 2.118 308 E HA -0.177 4.173 4.350 0.000 0.000 0.195 308 E C 1.809 178.436 176.600 0.045 0.000 0.992 308 E CA 1.130 57.546 56.400 0.026 0.000 0.804 308 E CB -0.539 29.171 29.700 0.017 0.000 0.741 308 E HN 0.118 nan 8.360 nan 0.000 0.458 309 I N -0.330 120.273 120.570 0.056 0.000 2.201 309 I HA -0.225 3.945 4.170 0.000 0.000 0.233 309 I C 2.501 178.735 176.117 0.195 0.000 1.067 309 I CA 0.644 62.004 61.300 0.101 0.000 1.354 309 I CB -0.378 37.656 38.000 0.057 0.000 1.108 309 I HN 0.230 nan 8.210 nan 0.000 0.411 310 M N 0.192 119.887 119.600 0.159 0.000 2.152 310 M HA -0.389 4.091 4.480 0.000 0.000 0.251 310 M C 2.343 178.813 176.300 0.284 0.000 1.080 310 M CA 2.245 57.695 55.300 0.250 0.000 1.079 310 M CB -0.807 31.863 32.600 0.116 0.000 1.317 310 M HN 0.356 nan 8.290 nan 0.000 0.404 311 Q N -0.612 119.276 119.800 0.148 0.000 2.020 311 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 311 Q C 1.947 177.981 176.000 0.057 0.000 0.974 311 Q CA 1.870 57.723 55.803 0.084 0.000 0.829 311 Q CB -0.213 28.553 28.738 0.046 0.000 0.894 311 Q HN 0.529 nan 8.270 nan 0.000 0.433 312 A N -0.202 122.660 122.820 0.070 0.000 2.054 312 A HA -0.183 4.137 4.320 0.000 0.000 0.223 312 A C 1.911 179.476 177.584 -0.032 0.000 1.169 312 A CA 1.801 53.854 52.037 0.026 0.000 0.655 312 A CB -0.908 18.119 19.000 0.045 0.000 0.812 312 A HN 0.569 nan 8.150 nan 0.000 0.462 313 G N -3.450 105.340 108.800 -0.017 0.000 3.192 313 G HA2 0.409 4.369 3.960 0.000 0.000 0.239 313 G HA3 0.409 4.369 3.960 0.000 0.000 0.239 313 G C 1.135 175.682 174.900 -0.588 0.000 1.084 313 G CA 0.713 45.528 45.100 -0.475 0.000 0.784 313 G HN 1.597 nan 8.290 nan 0.000 0.540 314 G N -0.798 107.872 108.800 -0.216 0.000 2.205 314 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 314 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 314 G C 0.555 175.408 174.900 -0.078 0.000 0.980 314 G CA 0.053 45.054 45.100 -0.164 0.000 0.632 314 G HN 0.273 nan 8.290 nan 0.000 0.533 315 W N 0.168 121.462 121.300 -0.011 0.000 2.257 315 W HA 0.434 5.094 4.660 0.000 0.000 0.337 315 W C 1.288 177.799 176.519 -0.013 0.000 1.321 315 W CA 0.898 58.236 57.345 -0.010 0.000 1.267 315 W CB 0.439 29.889 29.460 -0.016 0.000 1.187 315 W HN 0.077 nan 8.180 nan 0.000 0.565 316 T N 1.103 115.783 114.554 0.211 0.000 3.038 316 T HA -0.058 4.292 4.350 0.000 0.000 0.244 316 T C 0.691 175.439 174.700 0.080 0.000 1.016 316 T CA 0.412 62.580 62.100 0.112 0.000 1.098 316 T CB -0.038 68.872 68.868 0.071 0.000 0.954 316 T HN 0.419 nan 8.240 nan 0.000 0.469 317 N N 2.341 121.087 118.700 0.077 0.000 2.976 317 N HA 0.171 4.911 4.740 0.000 0.000 0.255 317 N C 1.187 176.681 175.510 -0.025 0.000 1.312 317 N CA -0.031 53.032 53.050 0.023 0.000 0.897 317 N CB 0.876 39.373 38.487 0.016 0.000 1.184 317 N HN 0.123 nan 8.380 nan 0.000 0.497 318 V N 1.221 121.106 119.914 -0.048 0.000 2.365 318 V HA -0.466 3.654 4.120 0.000 0.000 0.267 318 V C 1.902 177.886 176.094 -0.184 0.000 1.150 318 V CA 2.449 64.675 62.300 -0.122 0.000 1.119 318 V CB -1.525 30.243 31.823 -0.092 0.000 0.776 318 V HN 0.670 nan 8.190 nan 0.000 0.455 319 N N -0.431 118.185 118.700 -0.139 0.000 2.405 319 N HA -0.184 4.556 4.740 0.000 0.000 0.189 319 N C 1.467 176.835 175.510 -0.236 0.000 1.021 319 N CA 1.416 54.374 53.050 -0.153 0.000 0.891 319 N CB -0.181 38.244 38.487 -0.103 0.000 0.955 319 N HN 0.497 nan 8.380 nan 0.000 0.443 320 I N -0.486 119.889 120.570 -0.325 0.000 2.512 320 I HA -0.114 4.056 4.170 0.000 0.000 0.247 320 I C 2.012 177.604 176.117 -0.875 0.000 1.094 320 I CA 0.495 61.474 61.300 -0.534 0.000 1.427 320 I CB -0.314 37.421 38.000 -0.442 0.000 1.149 320 I HN -0.133 nan 8.210 nan 0.000 0.438 321 V N 0.194 119.589 119.914 -0.866 0.000 2.282 321 V HA -0.371 3.749 4.120 0.000 0.000 0.249 321 V C 2.569 178.370 176.094 -0.488 0.000 1.057 321 V CA 1.877 63.667 62.300 -0.849 0.000 1.032 321 V CB -0.618 30.806 31.823 -0.664 0.000 0.645 321 V HN 0.345 nan 8.190 nan 0.000 0.447 322 M N -0.062 119.325 119.600 -0.355 0.000 2.108 322 M HA -0.187 4.293 4.480 0.000 0.000 0.261 322 M C 1.873 178.057 176.300 -0.194 0.000 1.066 322 M CA 1.667 56.837 55.300 -0.216 0.000 1.107 322 M CB -1.476 31.023 32.600 -0.168 0.000 1.356 322 M HN 0.424 nan 8.290 nan 0.000 0.406 323 N N -1.471 117.060 118.700 -0.281 0.000 2.289 323 N HA -0.191 4.549 4.740 0.000 0.000 0.184 323 N C 1.202 176.673 175.510 -0.065 0.000 1.016 323 N CA 0.868 53.799 53.050 -0.199 0.000 0.872 323 N CB 0.062 38.394 38.487 -0.260 0.000 0.973 323 N HN 0.272 nan 8.380 nan 0.000 0.433 324 Y N 0.635 120.843 120.300 -0.154 0.000 2.243 324 Y HA 0.055 4.605 4.550 0.000 0.000 0.293 324 Y C 1.806 177.646 175.900 -0.099 0.000 1.124 324 Y CA 0.311 58.331 58.100 -0.133 0.000 1.159 324 Y CB -0.553 37.797 38.460 -0.183 0.000 1.008 324 Y HN 0.144 nan 8.280 nan 0.000 0.527 325 I N -0.136 120.460 120.570 0.043 0.000 3.806 325 I HA 0.151 4.322 4.170 0.000 0.000 0.321 325 I C 2.010 178.124 176.117 -0.006 0.000 1.315 325 I CA 0.267 61.573 61.300 0.010 0.000 1.148 325 I CB -0.299 37.691 38.000 -0.017 0.000 1.028 325 I HN 0.036 nan 8.210 nan 0.000 0.415 326 R N 2.800 123.295 120.500 -0.008 0.000 2.148 326 R HA -0.128 4.212 4.340 0.000 0.000 0.227 326 R C 0.884 177.179 176.300 -0.008 0.000 1.103 326 R CA 1.749 57.840 56.100 -0.017 0.000 0.983 326 R CB -0.577 29.705 30.300 -0.029 0.000 0.874 326 R HN 0.568 nan 8.270 nan 0.000 0.451 327 N N 0.687 119.388 118.700 0.001 0.000 2.314 327 N HA 0.025 4.765 4.740 0.000 0.000 0.200 327 N C -0.220 175.293 175.510 0.005 0.000 1.135 327 N CA -0.116 52.935 53.050 0.003 0.000 0.835 327 N CB -0.005 38.486 38.487 0.007 0.000 0.989 327 N HN 0.085 nan 8.380 nan 0.000 0.478 328 L N 1.003 122.228 121.223 0.003 0.000 2.375 328 L HA 0.219 4.559 4.340 0.000 0.000 0.271 328 L C 0.816 177.687 176.870 0.001 0.000 1.107 328 L CA 0.135 54.978 54.840 0.005 0.000 0.806 328 L CB 0.906 42.967 42.059 0.005 0.000 1.146 328 L HN -0.059 nan 8.230 nan 0.000 0.447 329 D N -0.698 119.704 120.400 0.003 0.000 2.219 329 D HA -0.158 4.482 4.640 0.000 0.000 0.205 329 D C 1.981 178.280 176.300 -0.001 0.000 0.970 329 D CA 1.293 55.294 54.000 0.001 0.000 0.851 329 D CB 0.243 41.045 40.800 0.003 0.000 0.943 329 D HN 0.688 nan 8.370 nan 0.000 0.488 330 S N 0.666 116.366 115.700 -0.001 0.000 2.370 330 S HA -0.180 4.291 4.470 0.000 0.000 0.226 330 S C 1.570 176.165 174.600 -0.008 0.000 1.033 330 S CA 0.892 59.090 58.200 -0.003 0.000 1.011 330 S CB -0.152 63.046 63.200 -0.003 0.000 0.852 330 S HN 0.078 nan 8.310 nan 0.000 0.457 331 E N 1.684 121.878 120.200 -0.010 0.000 2.476 331 E HA 0.051 4.401 4.350 0.000 0.000 0.191 331 E C 1.892 178.483 176.600 -0.014 0.000 1.064 331 E CA 0.794 57.184 56.400 -0.015 0.000 0.866 331 E CB -0.714 28.974 29.700 -0.021 0.000 0.952 331 E HN 0.919 nan 8.360 nan 0.000 0.492 332 T N -1.003 113.545 114.554 -0.010 0.000 2.802 332 T HA -0.079 4.272 4.350 0.000 0.000 0.269 332 T C 1.207 175.900 174.700 -0.011 0.000 1.062 332 T CA 0.881 62.975 62.100 -0.009 0.000 1.133 332 T CB -0.286 68.579 68.868 -0.006 0.000 0.852 332 T HN 0.328 nan 8.240 nan 0.000 0.485 333 G N -0.136 108.656 108.800 -0.012 0.000 2.674 333 G HA2 0.357 4.317 3.960 0.000 0.000 0.686 333 G HA3 0.357 4.317 3.960 0.000 0.000 0.686 333 G C 0.552 175.446 174.900 -0.010 0.000 1.195 333 G CA -0.306 44.786 45.100 -0.013 0.000 0.776 333 G HN 0.830 nan 8.290 nan 0.000 0.654 334 A N 1.006 123.819 122.820 -0.011 0.000 1.986 334 A HA -0.039 4.281 4.320 0.000 0.000 0.220 334 A C 2.498 180.078 177.584 -0.008 0.000 1.171 334 A CA 2.958 54.989 52.037 -0.009 0.000 0.640 334 A CB -0.286 18.709 19.000 -0.009 0.000 0.811 334 A HN 1.296 nan 8.150 nan 0.000 0.451 335 M N -0.800 118.796 119.600 -0.008 0.000 2.132 335 M HA -0.044 4.436 4.480 0.000 0.000 0.263 335 M C 2.030 178.326 176.300 -0.006 0.000 1.065 335 M CA 1.311 56.607 55.300 -0.007 0.000 1.122 335 M CB -0.739 31.856 32.600 -0.008 0.000 1.365 335 M HN 0.155 nan 8.290 nan 0.000 0.411 336 V N -0.748 119.163 119.914 -0.006 0.000 2.515 336 V HA -0.235 3.885 4.120 0.000 0.000 0.250 336 V C 2.477 178.568 176.094 -0.004 0.000 1.058 336 V CA 1.530 63.827 62.300 -0.005 0.000 1.064 336 V CB -0.542 31.278 31.823 -0.005 0.000 0.675 336 V HN 0.429 nan 8.190 nan 0.000 0.461 337 R N -0.531 119.966 120.500 -0.005 0.000 2.070 337 R HA -0.109 4.231 4.340 0.000 0.000 0.232 337 R C 2.340 178.638 176.300 -0.004 0.000 1.138 337 R CA 1.613 57.711 56.100 -0.004 0.000 0.936 337 R CB -0.323 29.974 30.300 -0.005 0.000 0.839 337 R HN 0.334 nan 8.270 nan 0.000 0.429 338 L N 0.815 122.035 121.223 -0.004 0.000 1.978 338 L HA -0.279 4.061 4.340 0.000 0.000 0.218 338 L C 2.529 179.397 176.870 -0.003 0.000 1.075 338 L CA 1.780 56.617 54.840 -0.004 0.000 0.767 338 L CB -0.878 41.178 42.059 -0.005 0.000 0.890 338 L HN 0.390 nan 8.230 nan 0.000 0.434 339 L N -0.382 120.839 121.223 -0.004 0.000 2.189 339 L HA -0.228 4.112 4.340 0.000 0.000 0.214 339 L C 1.852 178.721 176.870 -0.002 0.000 1.097 339 L CA 1.232 56.071 54.840 -0.003 0.000 0.764 339 L CB -0.283 41.774 42.059 -0.003 0.000 0.900 339 L HN 0.374 nan 8.230 nan 0.000 0.436 340 E N -0.264 119.934 120.200 -0.002 0.000 2.444 340 E HA -0.004 4.346 4.350 0.000 0.000 0.191 340 E C 0.021 176.620 176.600 -0.002 0.000 1.041 340 E CA -0.170 56.229 56.400 -0.002 0.000 0.883 340 E CB -0.065 29.634 29.700 -0.002 0.000 1.024 340 E HN 0.515 nan 8.360 nan 0.000 0.470 341 D N 0.000 120.399 120.400 -0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683