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 3iky_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLVFIDDGST NIKLQWQESD GTIKQHISPN SFKREWAVSF GDKKVFNYTL DATA SEQUENCE NGEQYSFDPI SPDAVVTTNI AWQYSDVNVV AVHHALLTSG LPVSEVDIVC DATA SEQUENCE TLPLTEYYDR NNQPNTENIE RKKANFRKKI TLNGGDTFTI KDVKVMPESI DATA SEQUENCE PAGYEVLQEL DELDSLLIID LGGTTLDISQ VMGKLSGISK IYGDSSLGVS DATA SEQUENCE LVTSAVKDAL SLARTKGSSY LADDIIIHRK DNNYLKQRIN DENKISIVTE DATA SEQUENCE AMNEALRKLE QRVLNTLNEF SGYTHVMVIG GGAELICDAV KKHTQIRDER DATA SEQUENCE FFKTNNSQYD LVNGMYLIGN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 5.385 126.613 121.223 0.010 0.000 2.305 2 L HA 0.882 5.227 4.340 0.008 0.000 0.284 2 L C -1.442 175.372 176.870 -0.094 0.000 1.013 2 L CA -0.837 53.943 54.840 -0.101 0.000 0.819 2 L CB 1.434 43.440 42.059 -0.089 0.000 1.227 2 L HN 0.689 nan 8.230 nan 0.000 0.417 3 V N 4.653 124.427 119.914 -0.234 0.000 2.495 3 V HA 0.408 4.532 4.120 0.008 0.000 0.298 3 V C -0.489 175.429 176.094 -0.294 0.000 1.031 3 V CA -0.541 61.693 62.300 -0.111 0.000 0.871 3 V CB 1.710 33.451 31.823 -0.136 0.000 0.988 3 V HN 0.433 nan 8.190 nan 0.000 0.432 4 F N 4.791 124.817 119.950 0.126 0.000 2.408 4 F HA 0.637 5.169 4.527 0.008 0.000 0.344 4 F C 0.252 176.087 175.800 0.059 0.000 1.112 4 F CA -0.439 57.610 58.000 0.082 0.000 1.096 4 F CB 1.150 40.235 39.000 0.141 0.000 1.129 4 F HN 0.233 nan 8.300 nan 0.000 0.486 5 I N 2.721 123.355 120.570 0.107 0.000 2.447 5 I HA 0.190 4.365 4.170 0.008 0.000 0.287 5 I C -0.970 175.179 176.117 0.054 0.000 1.023 5 I CA -0.714 60.618 61.300 0.052 0.000 1.083 5 I CB 1.833 39.791 38.000 -0.070 0.000 1.245 5 I HN 0.404 nan 8.210 nan 0.000 0.434 6 D N 6.645 127.087 120.400 0.071 0.000 2.518 6 D HA 0.097 4.742 4.640 0.008 0.000 0.230 6 D C -0.564 175.765 176.300 0.048 0.000 1.138 6 D CA -0.457 53.572 54.000 0.049 0.000 0.964 6 D CB 0.464 41.286 40.800 0.036 0.000 1.011 6 D HN 0.388 nan 8.370 nan 0.000 0.517 7 D N 1.895 122.337 120.400 0.069 0.000 2.522 7 D HA 0.314 4.959 4.640 0.008 0.000 0.218 7 D C 0.827 177.208 176.300 0.134 0.000 1.149 7 D CA -0.712 53.367 54.000 0.133 0.000 0.981 7 D CB 0.522 41.437 40.800 0.191 0.000 1.041 7 D HN 0.279 nan 8.370 nan 0.000 0.518 8 G N 0.194 109.025 108.800 0.051 0.000 2.510 8 G HA2 0.291 4.256 3.960 0.008 0.000 0.280 8 G HA3 0.291 4.256 3.960 0.008 0.000 0.280 8 G C 0.963 175.804 174.900 -0.099 0.000 1.386 8 G CA -0.317 44.780 45.100 -0.005 0.000 1.047 8 G HN 0.319 nan 8.290 nan 0.000 0.527 9 S N -2.100 113.517 115.700 -0.139 0.000 2.561 9 S HA -0.036 4.439 4.470 0.008 0.000 0.225 9 S C 1.613 176.027 174.600 -0.310 0.000 0.977 9 S CA 1.477 59.526 58.200 -0.253 0.000 0.926 9 S CB -0.090 63.015 63.200 -0.157 0.000 0.769 9 S HN 0.918 nan 8.310 nan 0.000 0.533 10 T N -1.440 112.981 114.554 -0.223 0.000 2.986 10 T HA 0.302 4.657 4.350 0.008 0.000 0.264 10 T C 0.094 174.706 174.700 -0.146 0.000 0.964 10 T CA -0.040 61.946 62.100 -0.191 0.000 0.895 10 T CB -0.393 68.395 68.868 -0.133 0.000 1.163 10 T HN 0.724 nan 8.240 nan 0.000 0.517 11 N N -0.213 118.414 118.700 -0.122 0.000 3.465 11 N HA 0.353 5.097 4.740 0.008 0.000 0.244 11 N C -2.306 173.199 175.510 -0.009 0.000 1.454 11 N CA -0.922 52.098 53.050 -0.051 0.000 0.865 11 N CB 0.455 38.907 38.487 -0.057 0.000 1.439 11 N HN -0.025 nan 8.380 nan 0.000 0.480 12 I N 0.615 121.200 120.570 0.025 0.000 2.406 12 I HA 0.379 4.554 4.170 0.008 0.000 0.290 12 I C -0.511 175.610 176.117 0.007 0.000 0.999 12 I CA -0.241 61.087 61.300 0.045 0.000 1.124 12 I CB 1.503 39.560 38.000 0.095 0.000 1.289 12 I HN 0.393 nan 8.210 nan 0.000 0.441 13 K N 6.824 127.238 120.400 0.023 0.000 2.292 13 K HA 0.763 5.088 4.320 0.008 0.000 0.257 13 K C -1.187 175.510 176.600 0.161 0.000 0.940 13 K CA -0.647 55.676 56.287 0.061 0.000 0.811 13 K CB 2.130 34.616 32.500 -0.023 0.000 1.120 13 K HN 0.416 nan 8.250 nan 0.000 0.428 14 L N 1.857 123.240 121.223 0.267 0.000 2.333 14 L HA 0.534 4.879 4.340 0.008 0.000 0.269 14 L C -0.578 176.515 176.870 0.371 0.000 1.010 14 L CA -0.941 54.102 54.840 0.339 0.000 0.818 14 L CB 1.989 44.299 42.059 0.418 0.000 1.306 14 L HN 0.610 nan 8.230 nan 0.000 0.430 15 Q N 1.506 121.540 119.800 0.389 0.000 2.320 15 Q HA 0.505 4.850 4.340 0.008 0.000 0.272 15 Q C -2.130 174.100 176.000 0.383 0.000 1.023 15 Q CA -0.680 55.213 55.803 0.149 0.000 0.855 15 Q CB 2.624 31.344 28.738 -0.030 0.000 1.367 15 Q HN 0.585 nan 8.270 nan 0.000 0.406 16 W N 1.440 122.734 121.300 -0.009 0.000 3.005 16 W HA 0.480 5.144 4.660 0.008 0.000 0.343 16 W C -2.096 174.423 176.519 0.000 0.000 1.243 16 W CA -0.786 56.619 57.345 0.100 0.000 1.186 16 W CB 0.985 30.499 29.460 0.090 0.000 1.453 16 W HN 0.614 nan 8.180 nan 0.000 0.575 17 Q N 2.030 122.011 119.800 0.300 0.000 2.322 17 Q HA 0.275 4.620 4.340 0.008 0.000 0.265 17 Q C -0.090 176.076 176.000 0.278 0.000 0.985 17 Q CA -0.504 55.395 55.803 0.161 0.000 0.849 17 Q CB 1.603 30.517 28.738 0.292 0.000 1.274 17 Q HN 0.414 nan 8.270 nan 0.000 0.449 18 E N 1.331 121.630 120.200 0.165 0.000 2.397 18 E HA 0.058 4.412 4.350 0.008 0.000 0.254 18 E C 0.765 177.448 176.600 0.138 0.000 1.231 18 E CA 0.079 56.603 56.400 0.206 0.000 0.954 18 E CB 0.924 30.710 29.700 0.143 0.000 1.024 18 E HN 0.753 nan 8.360 nan 0.000 0.481 19 S N 1.424 117.195 115.700 0.118 0.000 2.380 19 S HA -0.244 4.231 4.470 0.008 0.000 0.229 19 S C 1.313 175.952 174.600 0.064 0.000 1.050 19 S CA 2.066 60.316 58.200 0.082 0.000 1.100 19 S CB -0.435 62.804 63.200 0.064 0.000 0.984 19 S HN 0.628 nan 8.310 nan 0.000 0.434 20 D N 0.602 121.034 120.400 0.052 0.000 2.087 20 D HA -0.012 4.633 4.640 0.008 0.000 0.218 20 D C 1.536 177.860 176.300 0.041 0.000 0.982 20 D CA 1.660 55.683 54.000 0.037 0.000 0.900 20 D CB -0.688 40.127 40.800 0.025 0.000 1.072 20 D HN 0.552 nan 8.370 nan 0.000 0.459 21 G N -0.774 108.046 108.800 0.032 0.000 3.988 21 G HA2 0.051 4.016 3.960 0.008 0.000 0.195 21 G HA3 0.051 4.016 3.960 0.008 0.000 0.195 21 G C 0.133 175.036 174.900 0.005 0.000 1.060 21 G CA 0.360 45.481 45.100 0.034 0.000 0.847 21 G HN 0.583 nan 8.290 nan 0.000 0.515 22 T N 0.599 115.140 114.554 -0.022 0.000 2.928 22 T HA 0.533 4.888 4.350 0.008 0.000 0.305 22 T C 0.331 174.935 174.700 -0.161 0.000 1.035 22 T CA 0.049 62.100 62.100 -0.081 0.000 1.145 22 T CB 1.629 70.450 68.868 -0.079 0.000 0.963 22 T HN 0.129 nan 8.240 nan 0.000 0.545 23 I N 2.879 123.304 120.570 -0.243 0.000 2.315 23 I HA 0.330 4.504 4.170 0.008 0.000 0.291 23 I C 0.641 176.428 176.117 -0.549 0.000 1.006 23 I CA -0.663 60.381 61.300 -0.425 0.000 1.265 23 I CB 0.974 38.706 38.000 -0.446 0.000 1.387 23 I HN 0.549 nan 8.210 nan 0.000 0.475 24 K N 6.092 125.970 120.400 -0.871 0.000 2.208 24 K HA 0.627 4.952 4.320 0.008 0.000 0.247 24 K C -0.923 175.011 176.600 -1.110 0.000 0.953 24 K CA -0.848 54.834 56.287 -1.008 0.000 0.837 24 K CB 2.204 33.985 32.500 -1.199 0.000 1.131 24 K HN 0.507 nan 8.250 nan 0.000 0.431 25 Q N 0.685 120.054 119.800 -0.718 0.000 2.433 25 Q HA 0.404 4.749 4.340 0.008 0.000 0.279 25 Q C -1.486 174.498 176.000 -0.026 0.000 1.105 25 Q CA -0.972 54.568 55.803 -0.439 0.000 0.815 25 Q CB 2.385 30.660 28.738 -0.771 0.000 1.403 25 Q HN 0.517 nan 8.270 nan 0.000 0.435 26 H N 0.269 119.433 119.070 0.157 0.000 3.079 26 H HA 0.595 5.156 4.556 0.008 0.000 0.356 26 H C -2.120 173.374 175.328 0.278 0.000 1.221 26 H CA -0.537 55.661 56.048 0.250 0.000 1.185 26 H CB 1.222 31.187 29.762 0.339 0.000 1.882 26 H HN 0.646 nan 8.280 nan 0.000 0.543 27 I N 3.291 123.653 120.570 -0.347 0.000 2.545 27 I HA 0.597 4.772 4.170 0.008 0.000 0.292 27 I C -1.255 174.562 176.117 -0.499 0.000 1.040 27 I CA -0.266 60.863 61.300 -0.286 0.000 1.068 27 I CB 1.508 39.440 38.000 -0.113 0.000 1.251 27 I HN 0.550 nan 8.210 nan 0.000 0.424 28 S N 7.690 123.235 115.700 -0.260 0.000 2.569 28 S HA 0.690 5.165 4.470 0.008 0.000 0.280 28 S C -2.815 171.801 174.600 0.027 0.000 1.111 28 S CA -1.379 56.753 58.200 -0.114 0.000 0.887 28 S CB 2.137 65.325 63.200 -0.019 0.000 1.095 28 S HN 0.480 nan 8.310 nan 0.000 0.476 29 P HA 0.284 nan 4.420 nan 0.000 0.274 29 P C -0.627 176.824 177.300 0.251 0.000 1.256 29 P CA -0.247 62.931 63.100 0.130 0.000 0.795 29 P CB 0.363 32.160 31.700 0.162 0.000 1.038 30 N N -1.914 116.898 118.700 0.186 0.000 2.204 30 N HA -0.012 4.733 4.740 0.008 0.000 0.219 30 N C -0.373 175.349 175.510 0.354 0.000 1.151 30 N CA -0.323 52.926 53.050 0.331 0.000 0.867 30 N CB -0.565 37.899 38.487 -0.038 0.000 1.043 30 N HN 0.188 nan 8.380 nan 0.000 0.516 31 S N 0.346 116.068 115.700 0.037 0.000 2.411 31 S HA 0.531 5.006 4.470 0.008 0.000 0.304 31 S C -0.794 173.481 174.600 -0.542 0.000 1.098 31 S CA -0.649 57.450 58.200 -0.167 0.000 1.068 31 S CB -0.825 62.209 63.200 -0.277 0.000 1.032 31 S HN 0.140 nan 8.310 nan 0.000 0.511 32 F N 1.542 121.530 119.950 0.065 0.000 2.576 32 F HA 0.610 5.142 4.527 0.008 0.000 0.313 32 F C 0.122 175.997 175.800 0.124 0.000 1.078 32 F CA -1.007 57.050 58.000 0.095 0.000 0.921 32 F CB 2.252 41.326 39.000 0.123 0.000 1.232 32 F HN 0.549 nan 8.300 nan 0.000 0.459 33 K N 0.354 120.926 120.400 0.286 0.000 2.340 33 K HA 0.624 4.949 4.320 0.008 0.000 0.244 33 K C -0.609 176.167 176.600 0.293 0.000 0.973 33 K CA -1.136 55.288 56.287 0.230 0.000 0.828 33 K CB 2.342 34.905 32.500 0.105 0.000 1.226 33 K HN 0.640 nan 8.250 nan 0.000 0.437 34 R N 1.731 122.352 120.500 0.202 0.000 4.496 34 R HA 0.025 4.370 4.340 0.008 0.000 0.211 34 R C -1.016 175.276 176.300 -0.014 0.000 1.738 34 R CA 0.175 56.292 56.100 0.028 0.000 1.528 34 R CB -0.250 30.059 30.300 0.015 0.000 1.414 34 R HN 0.894 nan 8.270 nan 0.000 0.812 35 E N -0.394 119.839 120.200 0.055 0.000 2.417 35 E HA 0.035 4.390 4.350 0.008 0.000 0.280 35 E C -1.514 175.201 176.600 0.192 0.000 1.112 35 E CA -1.026 55.437 56.400 0.104 0.000 0.863 35 E CB 0.266 30.021 29.700 0.093 0.000 1.346 35 E HN 0.137 nan 8.360 nan 0.000 0.443 36 W N 1.541 122.847 121.300 0.009 0.000 2.311 36 W HA 0.572 5.235 4.660 0.006 0.000 0.310 36 W C -0.776 175.752 176.519 0.016 0.000 1.274 36 W CA -0.070 57.287 57.345 0.020 0.000 1.215 36 W CB 1.391 30.846 29.460 -0.008 0.000 1.227 36 W HN 0.652 nan 8.180 nan 0.000 0.523 37 A N 5.852 128.613 122.820 -0.099 0.000 2.289 37 A HA 0.412 4.737 4.320 0.008 0.000 0.298 37 A C -0.888 176.676 177.584 -0.033 0.000 1.208 37 A CA -0.477 51.535 52.037 -0.042 0.000 0.845 37 A CB 1.203 20.165 19.000 -0.063 0.000 1.125 37 A HN 0.517 nan 8.150 nan 0.000 0.517 38 V N 2.741 122.676 119.914 0.034 0.000 2.644 38 V HA 0.725 4.850 4.120 0.008 0.000 0.295 38 V C 0.232 176.256 176.094 -0.118 0.000 1.053 38 V CA 0.183 62.475 62.300 -0.013 0.000 0.987 38 V CB 1.797 33.568 31.823 -0.087 0.000 1.006 38 V HN 1.068 nan 8.190 nan 0.000 0.472 39 S N 4.176 119.774 115.700 -0.171 0.000 2.547 39 S HA 0.558 5.032 4.470 0.008 0.000 0.281 39 S C -0.378 174.087 174.600 -0.224 0.000 1.118 39 S CA -0.525 57.592 58.200 -0.138 0.000 0.947 39 S CB 1.277 64.449 63.200 -0.047 0.000 1.053 39 S HN 0.590 nan 8.310 nan 0.000 0.482 40 F N 2.897 122.870 119.950 0.038 0.000 2.731 40 F HA 0.333 4.862 4.527 0.003 0.000 0.304 40 F C 1.942 177.756 175.800 0.025 0.000 1.133 40 F CA 0.550 58.569 58.000 0.032 0.000 1.380 40 F CB 0.290 39.306 39.000 0.027 0.000 1.079 40 F HN 0.950 nan 8.300 nan 0.000 0.550 41 G N 0.228 109.099 108.800 0.119 0.000 2.175 41 G HA2 -0.321 3.644 3.960 0.008 0.000 0.244 41 G HA3 -0.321 3.644 3.960 0.008 0.000 0.244 41 G C 1.077 176.025 174.900 0.079 0.000 0.982 41 G CA 0.559 45.705 45.100 0.077 0.000 0.641 41 G HN 0.432 nan 8.290 nan 0.000 0.527 42 D N 0.532 121.000 120.400 0.112 0.000 2.162 42 D HA 0.039 4.684 4.640 0.008 0.000 0.205 42 D C 1.144 177.487 176.300 0.072 0.000 0.964 42 D CA 1.443 55.499 54.000 0.093 0.000 0.847 42 D CB -0.024 40.846 40.800 0.117 0.000 0.988 42 D HN 0.722 nan 8.370 nan 0.000 0.480 43 K N 0.103 120.546 120.400 0.073 0.000 2.350 43 K HA 0.490 4.814 4.320 0.008 0.000 0.241 43 K C -0.709 175.917 176.600 0.043 0.000 0.994 43 K CA -1.019 55.308 56.287 0.067 0.000 0.839 43 K CB 2.136 34.686 32.500 0.084 0.000 1.244 43 K HN -0.312 nan 8.250 nan 0.000 0.443 44 K N 1.140 121.575 120.400 0.058 0.000 2.298 44 K HA 0.270 4.595 4.320 0.008 0.000 0.280 44 K C -0.249 176.382 176.600 0.051 0.000 1.032 44 K CA -0.775 55.515 56.287 0.005 0.000 0.958 44 K CB 1.239 33.766 32.500 0.046 0.000 0.978 44 K HN 0.544 nan 8.250 nan 0.000 0.472 45 V N -0.575 119.270 119.914 -0.114 0.000 2.925 45 V HA 0.604 4.729 4.120 0.008 0.000 0.311 45 V C -1.323 174.624 176.094 -0.244 0.000 1.104 45 V CA -1.147 61.146 62.300 -0.010 0.000 0.954 45 V CB 1.283 33.065 31.823 -0.069 0.000 1.022 45 V HN 0.536 nan 8.190 nan 0.000 0.427 46 F N 1.782 121.725 119.950 -0.011 0.000 2.434 46 F HA 0.567 5.099 4.527 0.007 0.000 0.355 46 F C 0.203 175.797 175.800 -0.345 0.000 1.115 46 F CA -0.587 57.319 58.000 -0.157 0.000 1.010 46 F CB 1.348 40.446 39.000 0.163 0.000 1.234 46 F HN 0.587 nan 8.300 nan 0.000 0.439 47 N N 3.202 121.594 118.700 -0.514 0.000 2.444 47 N HA 0.423 5.168 4.740 0.008 0.000 0.262 47 N C -1.366 173.844 175.510 -0.500 0.000 0.974 47 N CA -0.568 52.076 53.050 -0.676 0.000 0.933 47 N CB 1.171 38.714 38.487 -1.575 0.000 1.137 47 N HN 0.398 nan 8.380 nan 0.000 0.498 48 Y N 0.356 120.664 120.300 0.012 0.000 2.528 48 Y HA 0.547 5.101 4.550 0.008 0.000 0.335 48 Y C 0.392 176.405 175.900 0.188 0.000 1.093 48 Y CA -0.749 57.423 58.100 0.120 0.000 1.134 48 Y CB 1.989 40.551 38.460 0.170 0.000 1.253 48 Y HN 0.227 nan 8.280 nan 0.000 0.478 49 T N 2.848 117.613 114.554 0.352 0.000 2.881 49 T HA 0.316 4.671 4.350 0.008 0.000 0.291 49 T C -0.263 174.564 174.700 0.210 0.000 0.990 49 T CA -0.427 61.836 62.100 0.272 0.000 0.976 49 T CB 1.525 70.521 68.868 0.213 0.000 0.970 49 T HN 0.525 nan 8.240 nan 0.000 0.438 50 L N 4.205 125.556 121.223 0.215 0.000 3.076 50 L HA 0.518 4.863 4.340 0.008 0.000 0.173 50 L C 1.504 178.419 176.870 0.075 0.000 1.343 50 L CA 1.112 56.017 54.840 0.109 0.000 0.894 50 L CB -0.369 41.728 42.059 0.064 0.000 1.372 50 L HN 0.472 nan 8.230 nan 0.000 0.565 51 N N -0.991 117.764 118.700 0.091 0.000 2.258 51 N HA 0.203 4.948 4.740 0.008 0.000 0.183 51 N C 1.108 176.651 175.510 0.055 0.000 1.029 51 N CA 1.206 54.286 53.050 0.052 0.000 0.857 51 N CB 0.078 38.589 38.487 0.040 0.000 1.008 51 N HN 0.526 nan 8.380 nan 0.000 0.433 52 G N -0.773 108.070 108.800 0.072 0.000 2.647 52 G HA2 0.031 3.996 3.960 0.008 0.000 0.212 52 G HA3 0.031 3.996 3.960 0.008 0.000 0.212 52 G C -0.135 174.795 174.900 0.050 0.000 1.540 52 G CA -0.312 44.818 45.100 0.050 0.000 0.608 52 G HN -0.066 nan 8.290 nan 0.000 1.094 53 E N 1.298 121.522 120.200 0.040 0.000 2.442 53 E HA 0.271 4.626 4.350 0.008 0.000 0.260 53 E C -0.040 176.515 176.600 -0.076 0.000 1.148 53 E CA 0.480 56.836 56.400 -0.072 0.000 0.976 53 E CB 0.597 30.188 29.700 -0.181 0.000 0.967 53 E HN 0.475 nan 8.360 nan 0.000 0.454 54 Q N 0.201 119.875 119.800 -0.209 0.000 2.297 54 Q HA 0.590 4.935 4.340 0.008 0.000 0.269 54 Q C -1.054 174.739 176.000 -0.346 0.000 1.051 54 Q CA -0.623 55.171 55.803 -0.016 0.000 0.869 54 Q CB 1.508 30.381 28.738 0.225 0.000 1.346 54 Q HN 0.393 nan 8.270 nan 0.000 0.457 55 Y N -0.907 119.530 120.300 0.228 0.000 2.609 55 Y HA 0.479 5.035 4.550 0.009 0.000 0.336 55 Y C -0.635 175.446 175.900 0.301 0.000 1.129 55 Y CA -0.830 57.411 58.100 0.236 0.000 1.040 55 Y CB 2.326 40.903 38.460 0.196 0.000 1.310 55 Y HN 0.703 nan 8.280 nan 0.000 0.460 56 S N 0.579 116.575 115.700 0.494 0.000 2.588 56 S HA 0.647 5.122 4.470 0.008 0.000 0.275 56 S C -1.453 173.425 174.600 0.463 0.000 1.130 56 S CA -0.852 57.599 58.200 0.417 0.000 0.855 56 S CB 1.837 65.111 63.200 0.123 0.000 1.116 56 S HN 0.531 nan 8.310 nan 0.000 0.472 57 F N 2.279 122.368 119.950 0.231 0.000 2.538 57 F HA 0.474 5.007 4.527 0.010 0.000 0.371 57 F C 0.091 175.760 175.800 -0.218 0.000 1.087 57 F CA -0.338 57.485 58.000 -0.296 0.000 1.250 57 F CB 0.560 39.356 39.000 -0.340 0.000 1.110 57 F HN 0.757 nan 8.300 nan 0.000 0.570 58 D N 8.493 128.311 120.400 -0.971 0.000 2.432 58 D HA 0.289 4.933 4.640 0.008 0.000 0.265 58 D C -2.751 172.951 176.300 -0.998 0.000 1.160 58 D CA -2.363 51.212 54.000 -0.709 0.000 0.911 58 D CB 0.611 41.205 40.800 -0.344 0.000 1.052 58 D HN 0.215 nan 8.370 nan 0.000 0.508 59 P HA 0.126 nan 4.420 nan 0.000 0.267 59 P C -0.130 176.958 177.300 -0.355 0.000 1.209 59 P CA -0.100 62.534 63.100 -0.778 0.000 0.763 59 P CB 0.648 32.104 31.700 -0.407 0.000 0.816 60 I N -0.952 119.469 120.570 -0.249 0.000 3.145 60 I HA 0.519 4.694 4.170 0.008 0.000 0.313 60 I C 0.026 176.098 176.117 -0.074 0.000 1.122 60 I CA -1.466 59.750 61.300 -0.140 0.000 0.987 60 I CB 1.953 39.873 38.000 -0.134 0.000 1.236 60 I HN 0.136 nan 8.210 nan 0.000 0.453 61 S N 1.949 117.620 115.700 -0.047 0.000 2.563 61 S HA 0.170 4.645 4.470 0.008 0.000 0.294 61 S C -1.665 172.926 174.600 -0.015 0.000 1.279 61 S CA -0.533 57.655 58.200 -0.020 0.000 1.069 61 S CB 0.162 63.354 63.200 -0.013 0.000 0.828 61 S HN 0.563 nan 8.310 nan 0.000 0.497 62 P HA 0.044 nan 4.420 nan 0.000 0.244 62 P C 0.387 177.696 177.300 0.014 0.000 1.211 62 P CA 0.467 63.575 63.100 0.013 0.000 0.760 62 P CB 0.111 31.832 31.700 0.034 0.000 0.961 63 D N -0.986 119.417 120.400 0.006 0.000 2.417 63 D HA 0.114 4.759 4.640 0.008 0.000 0.207 63 D C 0.824 177.107 176.300 -0.028 0.000 1.075 63 D CA 0.144 54.143 54.000 -0.000 0.000 0.851 63 D CB 0.489 41.300 40.800 0.018 0.000 0.976 63 D HN 0.004 nan 8.370 nan 0.000 0.505 64 A N 0.989 123.789 122.820 -0.033 0.000 2.713 64 A HA 0.361 4.686 4.320 0.008 0.000 0.296 64 A C 0.263 177.813 177.584 -0.055 0.000 1.255 64 A CA -0.297 51.714 52.037 -0.044 0.000 0.955 64 A CB 0.154 19.130 19.000 -0.040 0.000 1.149 64 A HN -0.012 nan 8.150 nan 0.000 0.538 65 V N 1.093 120.972 119.914 -0.059 0.000 2.540 65 V HA 0.035 4.160 4.120 0.008 0.000 0.297 65 V C 0.392 176.436 176.094 -0.084 0.000 1.024 65 V CA 0.319 62.577 62.300 -0.071 0.000 1.105 65 V CB 0.992 32.773 31.823 -0.070 0.000 0.938 65 V HN 0.272 nan 8.190 nan 0.000 0.482 66 V N 4.777 124.634 119.914 -0.096 0.000 2.465 66 V HA 0.248 4.373 4.120 0.008 0.000 0.279 66 V C 0.564 176.566 176.094 -0.153 0.000 1.045 66 V CA -0.389 61.848 62.300 -0.104 0.000 0.938 66 V CB 1.557 33.327 31.823 -0.088 0.000 0.986 66 V HN 0.952 nan 8.190 nan 0.000 0.467 67 T N 4.076 118.546 114.554 -0.140 0.000 2.817 67 T HA 0.385 4.740 4.350 0.008 0.000 0.293 67 T C 0.480 175.059 174.700 -0.201 0.000 0.964 67 T CA -0.279 61.719 62.100 -0.170 0.000 1.085 67 T CB 0.760 69.558 68.868 -0.117 0.000 0.921 67 T HN 0.960 nan 8.240 nan 0.000 0.502 68 T N 1.124 115.488 114.554 -0.316 0.000 2.902 68 T HA 0.525 4.880 4.350 0.008 0.000 0.280 68 T C 0.355 174.970 174.700 -0.142 0.000 0.992 68 T CA -1.147 60.751 62.100 -0.336 0.000 1.015 68 T CB 0.788 69.137 68.868 -0.864 0.000 1.044 68 T HN 0.614 nan 8.240 nan 0.000 0.520 69 N N 0.242 118.933 118.700 -0.015 0.000 2.538 69 N HA 0.346 5.091 4.740 0.008 0.000 0.292 69 N C 0.993 176.572 175.510 0.116 0.000 1.262 69 N CA -0.995 52.086 53.050 0.051 0.000 0.976 69 N CB 0.100 38.629 38.487 0.071 0.000 1.161 69 N HN 0.559 nan 8.380 nan 0.000 0.598 70 I N -0.784 119.851 120.570 0.108 0.000 2.226 70 I HA -0.237 3.938 4.170 0.008 0.000 0.245 70 I C 2.282 178.503 176.117 0.172 0.000 1.100 70 I CA 1.630 63.005 61.300 0.125 0.000 1.374 70 I CB -0.644 37.435 38.000 0.131 0.000 1.057 70 I HN 0.747 nan 8.210 nan 0.000 0.413 71 A N -0.080 122.863 122.820 0.206 0.000 1.978 71 A HA -0.280 4.045 4.320 0.008 0.000 0.220 71 A C 2.077 179.786 177.584 0.209 0.000 1.170 71 A CA 1.385 53.569 52.037 0.247 0.000 0.636 71 A CB -1.218 17.886 19.000 0.174 0.000 0.810 71 A HN 0.675 nan 8.150 nan 0.000 0.448 72 W N 0.843 122.145 121.300 0.002 0.000 2.350 72 W HA -0.211 4.454 4.660 0.007 0.000 0.289 72 W C 2.025 178.471 176.519 -0.121 0.000 1.215 72 W CA 1.899 59.218 57.345 -0.044 0.000 1.236 72 W CB 0.039 29.475 29.460 -0.040 0.000 1.130 72 W HN 0.364 nan 8.180 nan 0.000 0.541 73 Q N -0.984 118.815 119.800 -0.003 0.000 2.439 73 Q HA -0.175 4.170 4.340 0.008 0.000 0.211 73 Q C 0.498 176.135 176.000 -0.605 0.000 0.978 73 Q CA 1.235 56.848 55.803 -0.316 0.000 0.897 73 Q CB -0.493 27.984 28.738 -0.436 0.000 0.956 73 Q HN 0.555 nan 8.270 nan 0.000 0.483 74 Y N -0.811 119.404 120.300 -0.142 0.000 2.612 74 Y HA 0.155 4.709 4.550 0.008 0.000 0.250 74 Y C 1.062 176.801 175.900 -0.267 0.000 1.175 74 Y CA -0.565 57.428 58.100 -0.180 0.000 1.205 74 Y CB 0.366 38.769 38.460 -0.096 0.000 1.201 74 Y HN -0.066 nan 8.280 nan 0.000 0.532 75 S N -1.033 114.488 115.700 -0.297 0.000 2.681 75 S HA 0.158 4.632 4.470 0.008 0.000 0.270 75 S C 0.653 174.958 174.600 -0.492 0.000 1.209 75 S CA -0.499 57.485 58.200 -0.360 0.000 0.988 75 S CB 1.173 64.111 63.200 -0.437 0.000 1.006 75 S HN 0.103 nan 8.310 nan 0.000 0.558 76 D N 0.422 120.568 120.400 -0.422 0.000 2.123 76 D HA -0.035 4.610 4.640 0.008 0.000 0.200 76 D C 2.034 177.892 176.300 -0.736 0.000 0.976 76 D CA 0.796 54.501 54.000 -0.492 0.000 0.831 76 D CB -0.693 39.889 40.800 -0.363 0.000 0.974 76 D HN 0.333 nan 8.370 nan 0.000 0.469 77 V N 1.384 120.831 119.914 -0.778 0.000 2.469 77 V HA -0.260 3.865 4.120 0.008 0.000 0.251 77 V C 2.149 177.695 176.094 -0.913 0.000 1.064 77 V CA 1.682 63.510 62.300 -0.786 0.000 1.066 77 V CB -0.774 30.815 31.823 -0.389 0.000 0.667 77 V HN 0.286 nan 8.190 nan 0.000 0.461 78 N N 0.192 118.155 118.700 -1.228 0.000 2.058 78 N HA -0.169 4.576 4.740 0.008 0.000 0.191 78 N C 1.818 176.918 175.510 -0.683 0.000 1.037 78 N CA 1.602 53.894 53.050 -1.263 0.000 0.848 78 N CB -0.040 37.746 38.487 -1.169 0.000 1.021 78 N HN 0.303 nan 8.380 nan 0.000 0.422 79 V N 0.758 120.250 119.914 -0.703 0.000 2.287 79 V HA -0.203 3.922 4.120 0.008 0.000 0.248 79 V C 2.366 178.262 176.094 -0.329 0.000 1.053 79 V CA 1.324 63.317 62.300 -0.512 0.000 1.027 79 V CB -0.447 31.070 31.823 -0.511 0.000 0.646 79 V HN 0.231 nan 8.190 nan 0.000 0.447 80 V N 0.317 119.896 119.914 -0.559 0.000 2.343 80 V HA -0.249 3.876 4.120 0.008 0.000 0.247 80 V C 2.698 178.295 176.094 -0.830 0.000 1.051 80 V CA 1.959 63.820 62.300 -0.732 0.000 1.036 80 V CB -1.150 30.107 31.823 -0.944 0.000 0.654 80 V HN 0.564 nan 8.190 nan 0.000 0.451 81 A N -0.357 121.948 122.820 -0.859 0.000 1.933 81 A HA -0.140 4.184 4.320 0.008 0.000 0.218 81 A C 2.390 179.897 177.584 -0.128 0.000 1.175 81 A CA 1.999 53.696 52.037 -0.567 0.000 0.628 81 A CB -0.565 18.382 19.000 -0.089 0.000 0.814 81 A HN 0.341 nan 8.150 nan 0.000 0.444 82 V N -0.595 119.243 119.914 -0.127 0.000 2.323 82 V HA -0.211 3.913 4.120 0.008 0.000 0.244 82 V C 2.429 178.423 176.094 -0.165 0.000 1.041 82 V CA 1.922 64.171 62.300 -0.086 0.000 1.025 82 V CB -0.988 30.831 31.823 -0.008 0.000 0.656 82 V HN 0.638 nan 8.190 nan 0.000 0.451 83 H N -0.895 118.088 119.070 -0.145 0.000 2.387 83 H HA -0.181 4.380 4.556 0.008 0.000 0.299 83 H C 2.352 177.632 175.328 -0.079 0.000 1.099 83 H CA 1.958 57.929 56.048 -0.129 0.000 1.315 83 H CB -0.276 29.413 29.762 -0.121 0.000 1.380 83 H HN 0.532 nan 8.280 nan 0.000 0.513 84 H N 0.584 119.614 119.070 -0.067 0.000 2.389 84 H HA -0.040 4.521 4.556 0.008 0.000 0.299 84 H C 2.095 177.413 175.328 -0.016 0.000 1.081 84 H CA 1.161 57.224 56.048 0.025 0.000 1.345 84 H CB 0.244 30.069 29.762 0.105 0.000 1.393 84 H HN 0.343 nan 8.280 nan 0.000 0.520 85 A N 1.224 124.071 122.820 0.046 0.000 1.902 85 A HA -0.094 4.231 4.320 0.008 0.000 0.217 85 A C 2.804 180.343 177.584 -0.076 0.000 1.181 85 A CA 1.091 53.161 52.037 0.055 0.000 0.623 85 A CB -0.835 18.213 19.000 0.080 0.000 0.818 85 A HN 0.400 nan 8.150 nan 0.000 0.443 86 L N -0.659 120.390 121.223 -0.290 0.000 2.042 86 L HA -0.197 4.148 4.340 0.008 0.000 0.210 86 L C 2.501 179.099 176.870 -0.452 0.000 1.076 86 L CA 1.184 55.611 54.840 -0.689 0.000 0.749 86 L CB -0.583 40.679 42.059 -1.327 0.000 0.893 86 L HN 0.362 nan 8.230 nan 0.000 0.432 87 L N -0.550 120.589 121.223 -0.140 0.000 2.191 87 L HA -0.157 4.188 4.340 0.008 0.000 0.212 87 L C 2.358 179.223 176.870 -0.008 0.000 1.103 87 L CA 1.669 56.580 54.840 0.118 0.000 0.769 87 L CB -0.702 41.475 42.059 0.196 0.000 0.908 87 L HN 0.461 nan 8.230 nan 0.000 0.438 88 T N -5.343 109.118 114.554 -0.156 0.000 3.069 88 T HA 0.044 4.399 4.350 0.008 0.000 0.252 88 T C 1.822 176.330 174.700 -0.319 0.000 1.053 88 T CA 0.375 62.389 62.100 -0.144 0.000 0.964 88 T CB 0.120 68.892 68.868 -0.160 0.000 1.005 88 T HN 0.320 nan 8.240 nan 0.000 0.532 89 S N 1.357 116.778 115.700 -0.464 0.000 2.383 89 S HA 0.305 4.780 4.470 0.008 0.000 0.227 89 S C 2.145 176.550 174.600 -0.324 0.000 1.026 89 S CA 1.110 58.849 58.200 -0.768 0.000 0.981 89 S CB -0.835 62.054 63.200 -0.519 0.000 0.818 89 S HN 1.224 nan 8.310 nan 0.000 0.472 90 G N 0.524 109.227 108.800 -0.162 0.000 2.336 90 G HA2 -0.135 3.830 3.960 0.008 0.000 0.194 90 G HA3 -0.135 3.830 3.960 0.008 0.000 0.194 90 G C 0.003 174.897 174.900 -0.009 0.000 0.999 90 G CA -0.129 44.955 45.100 -0.026 0.000 0.669 90 G HN 0.475 nan 8.290 nan 0.000 0.482 91 L N 3.166 124.318 121.223 -0.118 0.000 2.483 91 L HA 0.321 4.666 4.340 0.008 0.000 0.275 91 L C -1.118 175.786 176.870 0.057 0.000 1.220 91 L CA -1.155 53.620 54.840 -0.108 0.000 0.833 91 L CB 0.283 42.155 42.059 -0.313 0.000 1.102 91 L HN 0.124 nan 8.230 nan 0.000 0.490 92 P HA 0.129 nan 4.420 nan 0.000 0.284 92 P C -0.688 176.391 177.300 -0.367 0.000 1.253 92 P CA -0.428 62.606 63.100 -0.110 0.000 0.800 92 P CB 1.208 32.856 31.700 -0.088 0.000 0.961 93 V N 2.878 122.451 119.914 -0.568 0.000 2.617 93 V HA 0.265 4.390 4.120 0.008 0.000 0.304 93 V C 1.112 176.762 176.094 -0.740 0.000 1.040 93 V CA 1.244 62.860 62.300 -1.140 0.000 1.149 93 V CB -0.219 31.234 31.823 -0.616 0.000 0.914 93 V HN 1.050 nan 8.190 nan 0.000 0.487 94 S N 2.882 118.098 115.700 -0.806 0.000 2.654 94 S HA 0.361 4.836 4.470 0.008 0.000 0.267 94 S C -1.110 173.420 174.600 -0.117 0.000 1.151 94 S CA -1.129 56.888 58.200 -0.305 0.000 0.873 94 S CB 1.046 64.134 63.200 -0.187 0.000 1.181 94 S HN 0.586 nan 8.310 nan 0.000 0.489 95 E N 0.314 120.493 120.200 -0.035 0.000 2.331 95 E HA 0.570 4.924 4.350 0.008 0.000 0.272 95 E C -0.502 176.127 176.600 0.048 0.000 1.036 95 E CA -0.610 55.806 56.400 0.026 0.000 0.864 95 E CB 1.529 31.232 29.700 0.006 0.000 1.035 95 E HN 0.772 nan 8.360 nan 0.000 0.408 96 V N -0.640 119.310 119.914 0.059 0.000 3.012 96 V HA 0.450 4.574 4.120 0.008 0.000 0.307 96 V C -1.041 175.024 176.094 -0.049 0.000 1.166 96 V CA -1.175 61.132 62.300 0.012 0.000 0.974 96 V CB 2.288 34.126 31.823 0.024 0.000 1.040 96 V HN 0.464 nan 8.190 nan 0.000 0.428 97 D N 3.023 123.371 120.400 -0.088 0.000 2.181 97 D HA 0.767 5.412 4.640 0.008 0.000 0.248 97 D C -0.211 175.961 176.300 -0.214 0.000 1.020 97 D CA 0.091 54.014 54.000 -0.129 0.000 0.891 97 D CB 2.491 43.224 40.800 -0.112 0.000 1.187 97 D HN 0.935 nan 8.370 nan 0.000 0.443 98 I N -2.554 117.860 120.570 -0.260 0.000 3.174 98 I HA 0.684 4.859 4.170 0.008 0.000 0.313 98 I C -1.291 174.615 176.117 -0.350 0.000 1.155 98 I CA -1.023 60.069 61.300 -0.347 0.000 0.977 98 I CB 2.312 40.079 38.000 -0.389 0.000 1.248 98 I HN -0.021 nan 8.210 nan 0.000 0.453 99 V N 2.627 122.322 119.914 -0.364 0.000 2.525 99 V HA 0.483 4.607 4.120 0.008 0.000 0.299 99 V C 0.073 176.061 176.094 -0.176 0.000 1.034 99 V CA -0.391 61.767 62.300 -0.236 0.000 0.863 99 V CB 1.222 32.940 31.823 -0.174 0.000 0.999 99 V HN 1.148 nan 8.190 nan 0.000 0.423 100 C N 2.197 121.394 119.300 -0.171 0.000 2.967 100 C HA 1.038 5.503 4.460 0.008 0.000 0.372 100 C C 0.510 175.481 174.990 -0.031 0.000 1.455 100 C CA -0.261 58.677 59.018 -0.133 0.000 1.638 100 C CB 1.552 29.135 27.740 -0.262 0.000 2.096 100 C HN 0.916 nan 8.230 nan 0.000 0.466 101 T N -1.022 113.536 114.554 0.006 0.000 2.916 101 T HA 0.774 5.129 4.350 0.008 0.000 0.292 101 T C -1.052 173.681 174.700 0.054 0.000 1.064 101 T CA -0.645 61.474 62.100 0.031 0.000 1.011 101 T CB 1.239 70.121 68.868 0.022 0.000 1.152 101 T HN 0.818 nan 8.240 nan 0.000 0.510 102 L N 1.182 122.454 121.223 0.082 0.000 2.422 102 L HA 0.532 4.876 4.340 0.008 0.000 0.264 102 L C -2.635 174.295 176.870 0.101 0.000 0.984 102 L CA -2.729 52.165 54.840 0.091 0.000 0.819 102 L CB 2.972 45.133 42.059 0.170 0.000 1.330 102 L HN 0.475 nan 8.230 nan 0.000 0.410 103 P HA 0.015 nan 4.420 nan 0.000 0.268 103 P C 0.923 178.312 177.300 0.149 0.000 1.208 103 P CA -0.073 63.083 63.100 0.093 0.000 0.777 103 P CB 0.729 32.476 31.700 0.078 0.000 0.875 104 L N 1.653 122.968 121.223 0.152 0.000 2.021 104 L HA -0.230 4.115 4.340 0.008 0.000 0.215 104 L C 1.905 178.951 176.870 0.292 0.000 1.074 104 L CA 2.818 57.804 54.840 0.242 0.000 0.760 104 L CB -1.038 41.132 42.059 0.185 0.000 0.889 104 L HN 0.515 nan 8.230 nan 0.000 0.433 105 T N -4.769 109.896 114.554 0.186 0.000 3.160 105 T HA -0.022 4.333 4.350 0.008 0.000 0.257 105 T C 1.448 176.237 174.700 0.149 0.000 1.147 105 T CA 0.287 62.481 62.100 0.156 0.000 1.064 105 T CB 0.121 69.035 68.868 0.076 0.000 0.949 105 T HN 0.257 nan 8.240 nan 0.000 0.526 106 E N 0.096 120.395 120.200 0.164 0.000 2.201 106 E HA 0.132 4.486 4.350 0.008 0.000 0.193 106 E C 1.455 178.124 176.600 0.116 0.000 0.957 106 E CA 0.335 56.826 56.400 0.152 0.000 0.858 106 E CB -0.307 29.497 29.700 0.173 0.000 0.816 106 E HN 0.636 nan 8.360 nan 0.000 0.475 107 Y N 0.110 120.412 120.300 0.004 0.000 2.242 107 Y HA -0.141 4.414 4.550 0.008 0.000 0.291 107 Y C 0.223 175.944 175.900 -0.298 0.000 1.137 107 Y CA 1.149 59.145 58.100 -0.172 0.000 1.181 107 Y CB 0.246 38.537 38.460 -0.283 0.000 0.989 107 Y HN -0.114 nan 8.280 nan 0.000 0.527 108 Y N 0.704 121.122 120.300 0.198 0.000 2.446 108 Y HA 0.305 4.859 4.550 0.008 0.000 0.338 108 Y C 0.023 175.956 175.900 0.055 0.000 1.055 108 Y CA -1.389 56.784 58.100 0.122 0.000 1.101 108 Y CB 0.852 39.415 38.460 0.171 0.000 1.221 108 Y HN 0.077 nan 8.280 nan 0.000 0.460 109 D N -0.398 120.115 120.400 0.189 0.000 2.437 109 D HA 0.269 4.914 4.640 0.008 0.000 0.259 109 D C 0.396 176.751 176.300 0.093 0.000 1.118 109 D CA -0.797 53.263 54.000 0.100 0.000 1.017 109 D CB 0.736 41.565 40.800 0.048 0.000 1.120 109 D HN 0.469 nan 8.370 nan 0.000 0.541 110 R N -0.664 119.863 120.500 0.045 0.000 2.397 110 R HA -0.069 4.276 4.340 0.008 0.000 0.213 110 R C 0.915 177.226 176.300 0.018 0.000 1.102 110 R CA 0.613 56.724 56.100 0.018 0.000 1.040 110 R CB -0.614 29.686 30.300 -0.001 0.000 0.844 110 R HN 0.531 nan 8.270 nan 0.000 0.478 111 N N 0.717 119.439 118.700 0.037 0.000 2.203 111 N HA -0.017 4.728 4.740 0.008 0.000 0.207 111 N C -0.490 175.049 175.510 0.047 0.000 1.130 111 N CA -0.115 52.954 53.050 0.032 0.000 0.861 111 N CB 0.309 38.815 38.487 0.032 0.000 1.005 111 N HN 0.109 nan 8.380 nan 0.000 0.507 112 N N 1.108 119.849 118.700 0.068 0.000 2.741 112 N HA -0.147 4.598 4.740 0.008 0.000 0.250 112 N C -1.096 174.516 175.510 0.170 0.000 1.115 112 N CA 0.951 54.038 53.050 0.063 0.000 0.724 112 N CB -0.928 37.548 38.487 -0.019 0.000 1.090 112 N HN 0.528 nan 8.380 nan 0.000 0.558 113 Q N 0.057 119.992 119.800 0.225 0.000 2.306 113 Q HA 0.457 4.802 4.340 0.008 0.000 0.265 113 Q C -2.335 173.817 176.000 0.253 0.000 1.022 113 Q CA -1.599 54.343 55.803 0.231 0.000 0.853 113 Q CB 1.712 30.516 28.738 0.109 0.000 1.327 113 Q HN 0.049 nan 8.270 nan 0.000 0.449 114 P HA -0.060 nan 4.420 nan 0.000 0.267 114 P C -0.396 176.783 177.300 -0.201 0.000 1.209 114 P CA 0.238 63.223 63.100 -0.191 0.000 0.763 114 P CB 0.218 31.777 31.700 -0.236 0.000 0.816 115 N N 2.620 121.159 118.700 -0.267 0.000 2.549 115 N HA 0.017 4.762 4.740 0.008 0.000 0.267 115 N C 0.940 176.324 175.510 -0.209 0.000 1.182 115 N CA -0.214 52.735 53.050 -0.169 0.000 1.019 115 N CB 0.070 38.490 38.487 -0.111 0.000 1.380 115 N HN 0.242 nan 8.380 nan 0.000 0.505 116 T N 1.875 116.334 114.554 -0.159 0.000 2.699 116 T HA -0.272 4.083 4.350 0.008 0.000 0.268 116 T C 1.500 176.137 174.700 -0.106 0.000 1.036 116 T CA 1.422 63.441 62.100 -0.134 0.000 1.147 116 T CB -0.170 68.647 68.868 -0.085 0.000 0.862 116 T HN 0.676 nan 8.240 nan 0.000 0.446 117 E N 0.926 121.073 120.200 -0.090 0.000 2.058 117 E HA -0.234 4.121 4.350 0.008 0.000 0.194 117 E C 2.102 178.648 176.600 -0.089 0.000 0.997 117 E CA 1.397 57.748 56.400 -0.083 0.000 0.801 117 E CB -0.075 29.576 29.700 -0.080 0.000 0.746 117 E HN 0.342 nan 8.360 nan 0.000 0.450 118 N N 0.587 119.236 118.700 -0.084 0.000 2.106 118 N HA -0.128 4.617 4.740 0.008 0.000 0.188 118 N C 2.064 177.609 175.510 0.058 0.000 1.029 118 N CA 1.246 54.283 53.050 -0.022 0.000 0.848 118 N CB -0.315 38.201 38.487 0.049 0.000 1.007 118 N HN 0.290 nan 8.380 nan 0.000 0.423 119 I N 1.549 122.086 120.570 -0.053 0.000 2.163 119 I HA -0.236 3.939 4.170 0.008 0.000 0.243 119 I C 2.035 178.157 176.117 0.009 0.000 1.085 119 I CA 1.177 62.443 61.300 -0.057 0.000 1.347 119 I CB -0.177 37.697 38.000 -0.210 0.000 1.044 119 I HN 0.080 nan 8.210 nan 0.000 0.408 120 E N 0.479 120.668 120.200 -0.018 0.000 2.106 120 E HA -0.226 4.129 4.350 0.008 0.000 0.192 120 E C 2.162 178.777 176.600 0.025 0.000 0.984 120 E CA 0.932 57.331 56.400 -0.002 0.000 0.806 120 E CB -0.396 29.288 29.700 -0.025 0.000 0.750 120 E HN 0.441 nan 8.360 nan 0.000 0.458 121 R N 0.895 121.406 120.500 0.019 0.000 2.096 121 R HA -0.116 4.228 4.340 0.008 0.000 0.235 121 R C 2.253 178.646 176.300 0.155 0.000 1.127 121 R CA 1.112 57.227 56.100 0.025 0.000 0.968 121 R CB 0.107 30.341 30.300 -0.109 0.000 0.861 121 R HN -0.115 nan 8.270 nan 0.000 0.440 122 K N 1.209 121.757 120.400 0.247 0.000 2.026 122 K HA -0.139 4.186 4.320 0.008 0.000 0.208 122 K C 1.835 178.583 176.600 0.248 0.000 1.048 122 K CA 1.634 58.078 56.287 0.261 0.000 0.929 122 K CB -0.042 32.584 32.500 0.210 0.000 0.713 122 K HN 0.209 nan 8.250 nan 0.000 0.439 123 K N 0.011 120.517 120.400 0.177 0.000 2.057 123 K HA -0.099 4.226 4.320 0.008 0.000 0.207 123 K C 2.152 178.850 176.600 0.162 0.000 1.049 123 K CA 1.332 57.721 56.287 0.169 0.000 0.931 123 K CB -0.185 32.360 32.500 0.075 0.000 0.714 123 K HN 0.130 nan 8.250 nan 0.000 0.440 124 A N 1.847 124.721 122.820 0.090 0.000 1.972 124 A HA -0.228 4.097 4.320 0.008 0.000 0.219 124 A C 1.925 179.518 177.584 0.015 0.000 1.169 124 A CA 1.779 53.843 52.037 0.045 0.000 0.635 124 A CB -0.636 18.372 19.000 0.014 0.000 0.810 124 A HN 0.276 nan 8.150 nan 0.000 0.446 125 N N -0.491 118.197 118.700 -0.019 0.000 2.094 125 N HA -0.148 4.597 4.740 0.008 0.000 0.191 125 N C 0.875 176.189 175.510 -0.326 0.000 1.023 125 N CA 1.565 54.490 53.050 -0.208 0.000 0.857 125 N CB -0.505 37.789 38.487 -0.322 0.000 1.013 125 N HN 0.446 nan 8.380 nan 0.000 0.426 126 F N -0.448 119.473 119.950 -0.048 0.000 2.795 126 F HA 0.196 4.728 4.527 0.008 0.000 0.303 126 F C 1.641 177.439 175.800 -0.003 0.000 1.186 126 F CA 0.021 57.996 58.000 -0.042 0.000 1.415 126 F CB 0.218 39.173 39.000 -0.075 0.000 1.106 126 F HN -0.112 nan 8.300 nan 0.000 0.558 127 R N 0.576 121.129 120.500 0.089 0.000 2.210 127 R HA 0.074 4.419 4.340 0.008 0.000 0.203 127 R C 0.401 176.725 176.300 0.039 0.000 1.010 127 R CA 0.204 56.344 56.100 0.068 0.000 1.008 127 R CB -0.203 30.121 30.300 0.041 0.000 0.923 127 R HN 0.072 nan 8.270 nan 0.000 0.469 128 K N 2.398 122.798 120.400 0.000 0.000 2.484 128 K HA -0.028 4.296 4.320 0.008 0.000 0.280 128 K C -0.205 176.400 176.600 0.009 0.000 1.013 128 K CA 0.492 56.770 56.287 -0.015 0.000 1.029 128 K CB 0.347 32.807 32.500 -0.065 0.000 0.902 128 K HN 0.085 nan 8.250 nan 0.000 0.481 129 K N 3.543 123.947 120.400 0.006 0.000 2.249 129 K HA 0.326 4.651 4.320 0.008 0.000 0.280 129 K C -0.308 176.275 176.600 -0.029 0.000 1.033 129 K CA -0.369 55.919 56.287 0.002 0.000 0.946 129 K CB 1.045 33.553 32.500 0.013 0.000 1.005 129 K HN 0.523 nan 8.250 nan 0.000 0.469 130 I N 1.676 122.194 120.570 -0.087 0.000 2.608 130 I HA 0.267 4.441 4.170 0.008 0.000 0.295 130 I C -0.862 175.241 176.117 -0.024 0.000 1.049 130 I CA -0.396 60.843 61.300 -0.103 0.000 1.063 130 I CB 2.405 40.190 38.000 -0.359 0.000 1.248 130 I HN 0.982 nan 8.210 nan 0.000 0.424 131 T N 4.635 119.235 114.554 0.077 0.000 2.907 131 T HA 0.653 5.008 4.350 0.008 0.000 0.292 131 T C -1.101 173.686 174.700 0.146 0.000 1.043 131 T CA -0.743 61.413 62.100 0.094 0.000 1.003 131 T CB 1.934 70.851 68.868 0.082 0.000 1.084 131 T HN 0.441 nan 8.240 nan 0.000 0.483 132 L N 2.041 123.308 121.223 0.073 0.000 2.362 132 L HA 0.657 5.002 4.340 0.008 0.000 0.275 132 L C -0.480 176.348 176.870 -0.070 0.000 0.998 132 L CA -0.623 54.179 54.840 -0.063 0.000 0.820 132 L CB 1.738 43.766 42.059 -0.052 0.000 1.270 132 L HN 0.870 nan 8.230 nan 0.000 0.415 133 N N 3.381 122.002 118.700 -0.132 0.000 2.475 133 N HA 0.446 5.191 4.740 0.008 0.000 0.267 133 N C 0.929 176.386 175.510 -0.089 0.000 1.169 133 N CA 1.404 54.426 53.050 -0.046 0.000 0.947 133 N CB 0.742 39.218 38.487 -0.018 0.000 1.061 133 N HN 0.947 nan 8.380 nan 0.000 0.466 134 G N 1.322 110.099 108.800 -0.037 0.000 2.157 134 G HA2 -0.051 3.914 3.960 0.008 0.000 0.248 134 G HA3 -0.051 3.914 3.960 0.008 0.000 0.248 134 G C 0.288 175.151 174.900 -0.061 0.000 0.979 134 G CA 0.053 45.121 45.100 -0.054 0.000 0.650 134 G HN 1.067 nan 8.290 nan 0.000 0.529 135 G N -0.801 107.970 108.800 -0.048 0.000 2.506 135 G HA2 0.641 4.606 3.960 0.008 0.000 0.292 135 G HA3 0.641 4.606 3.960 0.008 0.000 0.292 135 G C -1.197 173.697 174.900 -0.011 0.000 1.425 135 G CA 0.465 45.544 45.100 -0.035 0.000 0.788 135 G HN 0.817 nan 8.290 nan 0.000 0.490 136 D N -1.103 119.292 120.400 -0.009 0.000 2.387 136 D HA 0.674 5.319 4.640 0.008 0.000 0.255 136 D C 0.326 176.648 176.300 0.037 0.000 1.081 136 D CA -0.074 53.926 54.000 0.000 0.000 0.994 136 D CB 1.526 42.308 40.800 -0.031 0.000 1.127 136 D HN 0.687 nan 8.370 nan 0.000 0.513 137 T N -2.922 111.665 114.554 0.055 0.000 2.930 137 T HA 0.558 4.913 4.350 0.008 0.000 0.290 137 T C 0.096 174.880 174.700 0.141 0.000 1.052 137 T CA -0.872 61.322 62.100 0.156 0.000 1.017 137 T CB 0.506 69.460 68.868 0.143 0.000 1.137 137 T HN 0.214 nan 8.240 nan 0.000 0.511 138 F N 1.178 121.207 119.950 0.132 0.000 2.535 138 F HA 0.407 4.939 4.527 0.008 0.000 0.332 138 F C 1.433 177.324 175.800 0.152 0.000 1.208 138 F CA 0.086 58.153 58.000 0.112 0.000 1.330 138 F CB 0.456 39.513 39.000 0.096 0.000 1.167 138 F HN 0.563 nan 8.300 nan 0.000 0.597 139 T N 3.423 118.136 114.554 0.265 0.000 2.815 139 T HA 0.480 4.835 4.350 0.008 0.000 0.289 139 T C -0.169 174.631 174.700 0.167 0.000 1.000 139 T CA -0.482 61.734 62.100 0.192 0.000 0.958 139 T CB 0.511 69.432 68.868 0.087 0.000 0.944 139 T HN 0.250 nan 8.240 nan 0.000 0.442 140 I N 4.461 125.133 120.570 0.171 0.000 2.352 140 I HA 0.230 4.404 4.170 0.008 0.000 0.290 140 I C 0.991 177.136 176.117 0.048 0.000 1.036 140 I CA -0.525 60.816 61.300 0.070 0.000 1.336 140 I CB 0.875 38.907 38.000 0.054 0.000 1.407 140 I HN 0.458 nan 8.210 nan 0.000 0.497 141 K N 3.856 124.261 120.400 0.007 0.000 2.530 141 K HA 0.154 4.479 4.320 0.008 0.000 0.218 141 K C -0.048 176.541 176.600 -0.018 0.000 1.064 141 K CA 0.192 56.479 56.287 0.001 0.000 1.084 141 K CB -0.359 32.137 32.500 -0.006 0.000 1.392 141 K HN 0.485 nan 8.250 nan 0.000 0.465 142 D N 0.928 121.304 120.400 -0.042 0.000 2.304 142 D HA 0.232 4.877 4.640 0.008 0.000 0.250 142 D C -1.197 175.047 176.300 -0.094 0.000 1.107 142 D CA -0.187 53.782 54.000 -0.053 0.000 0.885 142 D CB 0.920 41.688 40.800 -0.053 0.000 1.192 142 D HN -0.156 nan 8.370 nan 0.000 0.436 143 V N 4.305 124.169 119.914 -0.084 0.000 2.444 143 V HA 0.400 4.525 4.120 0.008 0.000 0.294 143 V C 0.015 176.052 176.094 -0.094 0.000 1.022 143 V CA -0.809 61.412 62.300 -0.132 0.000 0.850 143 V CB 1.590 33.345 31.823 -0.114 0.000 0.992 143 V HN 0.498 nan 8.190 nan 0.000 0.426 144 K N 2.891 123.222 120.400 -0.116 0.000 2.281 144 K HA 0.876 5.201 4.320 0.008 0.000 0.242 144 K C -1.390 175.184 176.600 -0.042 0.000 0.971 144 K CA -0.819 55.433 56.287 -0.057 0.000 0.834 144 K CB 2.705 35.174 32.500 -0.051 0.000 1.181 144 K HN 0.429 nan 8.250 nan 0.000 0.435 145 V N 2.598 122.532 119.914 0.034 0.000 2.680 145 V HA 0.507 4.632 4.120 0.008 0.000 0.309 145 V C -0.507 175.673 176.094 0.143 0.000 1.052 145 V CA -0.839 61.516 62.300 0.092 0.000 0.908 145 V CB 1.736 33.650 31.823 0.151 0.000 1.001 145 V HN 0.721 nan 8.190 nan 0.000 0.431 146 M N 5.477 125.096 119.600 0.033 0.000 2.591 146 M HA 0.529 5.014 4.480 0.008 0.000 0.306 146 M C -2.831 173.273 176.300 -0.327 0.000 1.190 146 M CA -1.803 53.389 55.300 -0.181 0.000 0.889 146 M CB 3.248 35.784 32.600 -0.106 0.000 1.728 146 M HN 0.369 nan 8.290 nan 0.000 0.458 147 P HA 0.123 nan 4.420 nan 0.000 0.274 147 P C -0.424 176.791 177.300 -0.142 0.000 1.237 147 P CA 0.032 62.864 63.100 -0.447 0.000 0.793 147 P CB 1.108 32.510 31.700 -0.496 0.000 0.977 148 E N 0.639 120.821 120.200 -0.031 0.000 1.998 148 E HA -0.155 4.200 4.350 0.008 0.000 0.196 148 E C 2.041 178.635 176.600 -0.010 0.000 1.003 148 E CA 1.608 58.004 56.400 -0.007 0.000 0.829 148 E CB -0.567 29.145 29.700 0.019 0.000 0.777 148 E HN 0.436 nan 8.360 nan 0.000 0.460 149 S N 0.338 116.042 115.700 0.005 0.000 2.368 149 S HA -0.128 4.347 4.470 0.008 0.000 0.225 149 S C 2.086 176.677 174.600 -0.015 0.000 1.030 149 S CA 0.849 59.046 58.200 -0.006 0.000 0.999 149 S CB -0.339 62.861 63.200 -0.001 0.000 0.844 149 S HN 0.198 nan 8.310 nan 0.000 0.459 150 I N 2.135 122.699 120.570 -0.010 0.000 2.248 150 I HA -0.153 4.022 4.170 0.008 0.000 0.248 150 I C -0.917 175.194 176.117 -0.010 0.000 1.107 150 I CA 1.229 62.522 61.300 -0.012 0.000 1.373 150 I CB -1.385 36.616 38.000 0.002 0.000 1.055 150 I HN 0.322 nan 8.210 nan 0.000 0.418 151 P HA -0.129 nan 4.420 nan 0.000 0.220 151 P C 1.401 178.709 177.300 0.014 0.000 1.148 151 P CA 1.431 64.516 63.100 -0.025 0.000 0.803 151 P CB -0.015 31.651 31.700 -0.058 0.000 0.782 152 A N -0.331 122.488 122.820 -0.002 0.000 2.125 152 A HA 0.010 4.334 4.320 0.008 0.000 0.219 152 A C 2.045 179.622 177.584 -0.012 0.000 1.156 152 A CA 1.686 53.721 52.037 -0.004 0.000 0.671 152 A CB -1.396 17.593 19.000 -0.018 0.000 0.794 152 A HN 0.315 nan 8.150 nan 0.000 0.459 153 G N -3.011 105.781 108.800 -0.013 0.000 3.393 153 G HA2 0.207 4.172 3.960 0.008 0.000 0.255 153 G HA3 0.207 4.172 3.960 0.008 0.000 0.255 153 G C 0.900 175.773 174.900 -0.044 0.000 1.097 153 G CA 0.375 45.439 45.100 -0.059 0.000 0.780 153 G HN 0.406 nan 8.290 nan 0.000 0.540 154 Y N 1.473 121.706 120.300 -0.113 0.000 2.181 154 Y HA -0.118 4.437 4.550 0.008 0.000 0.288 154 Y C 2.450 178.274 175.900 -0.126 0.000 1.146 154 Y CA 1.974 60.007 58.100 -0.111 0.000 1.164 154 Y CB 0.069 38.474 38.460 -0.092 0.000 0.982 154 Y HN 0.361 nan 8.280 nan 0.000 0.515 155 E N -0.894 119.191 120.200 -0.192 0.000 2.097 155 E HA -0.219 4.136 4.350 0.008 0.000 0.196 155 E C 2.228 178.627 176.600 -0.335 0.000 1.000 155 E CA 1.821 58.058 56.400 -0.271 0.000 0.804 155 E CB -0.264 29.360 29.700 -0.126 0.000 0.740 155 E HN 0.337 nan 8.360 nan 0.000 0.454 156 V N 1.110 120.818 119.914 -0.343 0.000 2.323 156 V HA -0.227 3.898 4.120 0.008 0.000 0.244 156 V C 2.300 178.120 176.094 -0.456 0.000 1.041 156 V CA 1.287 63.292 62.300 -0.492 0.000 1.025 156 V CB -0.388 30.991 31.823 -0.740 0.000 0.656 156 V HN 0.254 nan 8.190 nan 0.000 0.451 157 L N -0.394 120.601 121.223 -0.379 0.000 2.043 157 L HA -0.304 4.040 4.340 0.008 0.000 0.212 157 L C 2.711 179.384 176.870 -0.329 0.000 1.075 157 L CA 1.789 56.446 54.840 -0.304 0.000 0.752 157 L CB -0.679 41.278 42.059 -0.170 0.000 0.891 157 L HN 0.387 nan 8.230 nan 0.000 0.432 158 Q N -0.038 119.471 119.800 -0.485 0.000 2.217 158 Q HA -0.250 4.095 4.340 0.008 0.000 0.209 158 Q C 1.506 177.352 176.000 -0.256 0.000 0.988 158 Q CA 1.922 57.461 55.803 -0.440 0.000 0.878 158 Q CB -0.110 28.285 28.738 -0.572 0.000 0.909 158 Q HN 0.677 nan 8.270 nan 0.000 0.424 159 E N -0.533 119.524 120.200 -0.239 0.000 2.463 159 E HA 0.089 4.443 4.350 0.008 0.000 0.193 159 E C -0.244 176.275 176.600 -0.135 0.000 1.041 159 E CA -0.211 56.097 56.400 -0.153 0.000 0.879 159 E CB 0.362 29.992 29.700 -0.115 0.000 0.997 159 E HN 0.066 nan 8.360 nan 0.000 0.478 160 L N 1.472 122.581 121.223 -0.189 0.000 2.416 160 L HA 0.271 4.616 4.340 0.008 0.000 0.262 160 L C 0.038 176.835 176.870 -0.122 0.000 1.093 160 L CA -0.329 54.390 54.840 -0.201 0.000 0.801 160 L CB 0.973 42.835 42.059 -0.328 0.000 1.191 160 L HN -0.151 nan 8.230 nan 0.000 0.459 161 D N -0.310 120.037 120.400 -0.088 0.000 2.302 161 D HA 0.125 4.770 4.640 0.008 0.000 0.248 161 D C 0.826 177.105 176.300 -0.035 0.000 1.094 161 D CA 0.032 54.010 54.000 -0.038 0.000 0.897 161 D CB 0.930 41.730 40.800 0.000 0.000 1.200 161 D HN 0.504 nan 8.370 nan 0.000 0.429 162 E N 1.357 121.547 120.200 -0.018 0.000 2.267 162 E HA -0.164 4.191 4.350 0.008 0.000 0.197 162 E C 1.450 178.054 176.600 0.007 0.000 0.998 162 E CA 0.693 57.089 56.400 -0.006 0.000 0.830 162 E CB 0.075 29.778 29.700 0.004 0.000 0.751 162 E HN 0.537 nan 8.360 nan 0.000 0.491 163 L N 0.871 122.102 121.223 0.013 0.000 2.492 163 L HA 0.010 4.355 4.340 0.008 0.000 0.223 163 L C 0.525 177.421 176.870 0.042 0.000 1.132 163 L CA -0.048 54.808 54.840 0.028 0.000 0.850 163 L CB -0.030 42.047 42.059 0.030 0.000 0.966 163 L HN -0.051 nan 8.230 nan 0.000 0.454 164 D N -0.179 120.238 120.400 0.029 0.000 2.358 164 D HA 0.140 4.785 4.640 0.008 0.000 0.244 164 D C -0.034 176.295 176.300 0.048 0.000 1.163 164 D CA 0.288 54.317 54.000 0.049 0.000 0.945 164 D CB 1.495 42.254 40.800 -0.069 0.000 1.152 164 D HN -0.213 nan 8.370 nan 0.000 0.451 165 S N 0.758 116.532 115.700 0.123 0.000 2.707 165 S HA 0.415 4.890 4.470 0.008 0.000 0.303 165 S C -1.293 173.419 174.600 0.186 0.000 1.132 165 S CA -0.778 57.505 58.200 0.138 0.000 1.046 165 S CB 0.348 63.652 63.200 0.173 0.000 1.004 165 S HN 0.287 nan 8.310 nan 0.000 0.483 166 L N 6.071 127.348 121.223 0.090 0.000 2.275 166 L HA 0.581 4.926 4.340 0.008 0.000 0.288 166 L C -0.783 176.110 176.870 0.038 0.000 1.046 166 L CA -0.376 54.510 54.840 0.076 0.000 0.805 166 L CB 1.140 43.176 42.059 -0.038 0.000 1.193 166 L HN 0.679 nan 8.230 nan 0.000 0.426 167 L N 7.321 128.545 121.223 0.003 0.000 2.270 167 L HA 0.402 4.747 4.340 0.008 0.000 0.286 167 L C -0.645 176.100 176.870 -0.207 0.000 1.059 167 L CA -0.267 54.453 54.840 -0.201 0.000 0.839 167 L CB 0.593 42.338 42.059 -0.522 0.000 1.221 167 L HN 0.648 nan 8.230 nan 0.000 0.431 168 I N 6.170 126.623 120.570 -0.195 0.000 2.301 168 I HA 0.271 4.446 4.170 0.008 0.000 0.292 168 I C 0.032 176.022 176.117 -0.211 0.000 1.046 168 I CA -0.222 60.977 61.300 -0.169 0.000 1.282 168 I CB 1.108 39.040 38.000 -0.114 0.000 1.409 168 I HN 0.425 nan 8.210 nan 0.000 0.484 169 I N 5.702 126.151 120.570 -0.202 0.000 2.328 169 I HA 0.218 4.393 4.170 0.008 0.000 0.287 169 I C -0.472 175.568 176.117 -0.128 0.000 1.012 169 I CA -0.247 60.937 61.300 -0.194 0.000 1.195 169 I CB 1.148 39.028 38.000 -0.199 0.000 1.350 169 I HN 0.482 nan 8.210 nan 0.000 0.464 170 D N 7.381 127.722 120.400 -0.100 0.000 2.464 170 D HA 0.280 4.925 4.640 0.008 0.000 0.243 170 D C -1.182 175.089 176.300 -0.049 0.000 1.104 170 D CA -0.485 53.475 54.000 -0.066 0.000 0.883 170 D CB 1.280 42.050 40.800 -0.050 0.000 1.050 170 D HN 0.216 nan 8.370 nan 0.000 0.524 171 L N 3.978 125.172 121.223 -0.049 0.000 2.257 171 L HA 0.736 5.081 4.340 0.008 0.000 0.290 171 L C 0.371 177.222 176.870 -0.032 0.000 1.044 171 L CA -0.035 54.783 54.840 -0.037 0.000 0.810 171 L CB 1.161 43.196 42.059 -0.039 0.000 1.193 171 L HN 0.361 nan 8.230 nan 0.000 0.425 172 G N 2.553 111.337 108.800 -0.025 0.000 2.795 172 G HA2 0.450 4.414 3.960 0.008 0.000 0.267 172 G HA3 0.450 4.414 3.960 0.008 0.000 0.267 172 G C 0.646 175.529 174.900 -0.028 0.000 1.362 172 G CA -0.227 44.856 45.100 -0.028 0.000 1.048 172 G HN 0.784 nan 8.290 nan 0.000 0.547 173 G N -1.167 107.613 108.800 -0.033 0.000 2.418 173 G HA2 -0.012 3.953 3.960 0.008 0.000 0.217 173 G HA3 -0.012 3.953 3.960 0.008 0.000 0.217 173 G C 1.425 176.308 174.900 -0.029 0.000 1.158 173 G CA 2.370 47.449 45.100 -0.035 0.000 0.771 173 G HN 1.188 nan 8.290 nan 0.000 0.545 174 T N -3.019 111.520 114.554 -0.026 0.000 3.058 174 T HA 0.339 4.694 4.350 0.008 0.000 0.278 174 T C 0.630 175.327 174.700 -0.005 0.000 0.974 174 T CA 0.749 62.838 62.100 -0.018 0.000 0.893 174 T CB 0.528 69.382 68.868 -0.023 0.000 1.138 174 T HN 0.516 nan 8.240 nan 0.000 0.529 175 T N 0.268 114.820 114.554 -0.003 0.000 2.883 175 T HA 0.761 5.116 4.350 0.008 0.000 0.296 175 T C -1.630 173.079 174.700 0.015 0.000 1.117 175 T CA -0.950 61.158 62.100 0.013 0.000 1.006 175 T CB 2.132 71.010 68.868 0.017 0.000 1.191 175 T HN 0.204 nan 8.240 nan 0.000 0.508 176 L N 1.286 122.532 121.223 0.038 0.000 2.406 176 L HA 0.707 5.052 4.340 0.008 0.000 0.272 176 L C -1.799 175.113 176.870 0.070 0.000 0.980 176 L CA -0.311 54.550 54.840 0.035 0.000 0.831 176 L CB 1.664 43.743 42.059 0.034 0.000 1.253 176 L HN 0.717 nan 8.230 nan 0.000 0.406 177 D N 6.091 126.512 120.400 0.035 0.000 2.408 177 D HA 0.566 5.211 4.640 0.008 0.000 0.243 177 D C -0.676 175.623 176.300 -0.003 0.000 1.075 177 D CA 0.227 54.259 54.000 0.054 0.000 0.832 177 D CB 2.133 42.956 40.800 0.037 0.000 1.162 177 D HN 0.465 nan 8.370 nan 0.000 0.515 178 I N 1.383 121.968 120.570 0.025 0.000 2.545 178 I HA 0.391 4.565 4.170 0.008 0.000 0.292 178 I C -0.320 175.757 176.117 -0.066 0.000 1.040 178 I CA -0.636 60.567 61.300 -0.161 0.000 1.068 178 I CB 1.971 39.721 38.000 -0.416 0.000 1.251 178 I HN 0.273 nan 8.210 nan 0.000 0.424 179 S N 4.273 119.879 115.700 -0.157 0.000 2.533 179 S HA 0.432 4.907 4.470 0.008 0.000 0.271 179 S C -1.145 173.440 174.600 -0.024 0.000 1.143 179 S CA -0.890 57.312 58.200 0.003 0.000 0.891 179 S CB 2.005 65.199 63.200 -0.010 0.000 1.105 179 S HN 0.662 nan 8.310 nan 0.000 0.468 180 Q N 2.080 121.964 119.800 0.140 0.000 2.347 180 Q HA 0.639 4.984 4.340 0.008 0.000 0.262 180 Q C -1.580 174.466 176.000 0.076 0.000 0.980 180 Q CA -0.630 55.254 55.803 0.134 0.000 0.867 180 Q CB 1.120 30.044 28.738 0.311 0.000 1.242 180 Q HN 0.695 nan 8.270 nan 0.000 0.453 181 V N 4.717 124.657 119.914 0.042 0.000 2.495 181 V HA 0.393 4.518 4.120 0.008 0.000 0.298 181 V C 0.023 176.134 176.094 0.028 0.000 1.031 181 V CA -1.040 61.275 62.300 0.025 0.000 0.871 181 V CB 1.672 33.498 31.823 0.005 0.000 0.988 181 V HN 0.886 nan 8.190 nan 0.000 0.432 182 M N 2.674 122.294 119.600 0.032 0.000 2.248 182 M HA 0.253 4.737 4.480 0.008 0.000 0.337 182 M C 1.081 177.380 176.300 -0.002 0.000 1.121 182 M CA 0.178 55.493 55.300 0.025 0.000 1.155 182 M CB 0.232 32.852 32.600 0.033 0.000 1.514 182 M HN 0.863 nan 8.290 nan 0.000 0.452 183 G N 1.986 110.770 108.800 -0.027 0.000 2.368 183 G HA2 0.008 3.973 3.960 0.008 0.000 0.233 183 G HA3 0.008 3.973 3.960 0.008 0.000 0.233 183 G C 0.452 175.327 174.900 -0.042 0.000 1.267 183 G CA -0.234 44.825 45.100 -0.068 0.000 0.873 183 G HN 0.881 nan 8.290 nan 0.000 0.539 184 K N -0.154 120.205 120.400 -0.068 0.000 3.341 184 K HA -0.190 4.135 4.320 0.008 0.000 0.305 184 K C 0.831 177.471 176.600 0.066 0.000 1.270 184 K CA 0.674 56.943 56.287 -0.030 0.000 0.897 184 K CB -1.411 31.077 32.500 -0.019 0.000 1.264 184 K HN 0.671 nan 8.250 nan 0.000 0.468 185 L N 0.161 121.420 121.223 0.060 0.000 3.713 185 L HA -0.253 4.092 4.340 0.008 0.000 0.499 185 L C 0.788 177.700 176.870 0.071 0.000 1.281 185 L CA 0.801 55.695 54.840 0.089 0.000 0.796 185 L CB -0.976 41.180 42.059 0.163 0.000 1.535 185 L HN 0.512 nan 8.230 nan 0.000 0.851 186 S N -1.451 114.279 115.700 0.050 0.000 2.577 186 S HA 0.571 5.046 4.470 0.008 0.000 0.219 186 S C 0.697 175.329 174.600 0.052 0.000 0.962 186 S CA 0.283 58.511 58.200 0.047 0.000 0.921 186 S CB 1.225 64.444 63.200 0.033 0.000 0.789 186 S HN 1.091 nan 8.310 nan 0.000 0.497 187 G N 0.256 109.091 108.800 0.059 0.000 2.328 187 G HA2 0.434 4.399 3.960 0.008 0.000 0.299 187 G HA3 0.434 4.399 3.960 0.008 0.000 0.299 187 G C -2.220 172.716 174.900 0.059 0.000 1.435 187 G CA -0.952 44.188 45.100 0.068 0.000 0.865 187 G HN 0.163 nan 8.290 nan 0.000 0.601 188 I N 0.794 121.397 120.570 0.056 0.000 2.465 188 I HA 0.505 4.679 4.170 0.008 0.000 0.291 188 I C 1.208 177.325 176.117 0.000 0.000 1.014 188 I CA -0.228 61.071 61.300 -0.001 0.000 1.093 188 I CB 2.192 40.130 38.000 -0.103 0.000 1.267 188 I HN 0.690 nan 8.210 nan 0.000 0.431 189 S N 3.851 119.558 115.700 0.012 0.000 2.499 189 S HA 0.327 4.802 4.470 0.008 0.000 0.225 189 S C 0.519 175.122 174.600 0.004 0.000 1.050 189 S CA -0.040 58.176 58.200 0.026 0.000 0.928 189 S CB 0.332 63.569 63.200 0.062 0.000 0.803 189 S HN 0.566 nan 8.310 nan 0.000 0.506 190 K N -0.342 120.071 120.400 0.022 0.000 2.572 190 K HA 0.583 4.908 4.320 0.008 0.000 0.263 190 K C -2.455 174.217 176.600 0.121 0.000 0.932 190 K CA -0.686 55.604 56.287 0.006 0.000 0.838 190 K CB 1.578 34.011 32.500 -0.111 0.000 1.366 190 K HN 0.117 nan 8.250 nan 0.000 0.425 191 I N 3.002 123.609 120.570 0.063 0.000 2.689 191 I HA 0.507 4.682 4.170 0.008 0.000 0.299 191 I C -1.550 174.740 176.117 0.288 0.000 1.059 191 I CA -0.498 60.885 61.300 0.139 0.000 1.055 191 I CB 1.910 39.869 38.000 -0.068 0.000 1.243 191 I HN 0.627 nan 8.210 nan 0.000 0.425 192 Y N 3.474 123.923 120.300 0.248 0.000 2.399 192 Y HA 0.681 5.236 4.550 0.008 0.000 0.327 192 Y C -0.509 175.474 175.900 0.139 0.000 1.111 192 Y CA -0.671 57.562 58.100 0.223 0.000 1.047 192 Y CB 2.005 40.712 38.460 0.412 0.000 1.259 192 Y HN 0.607 nan 8.280 nan 0.000 0.434 193 G N 3.821 112.610 108.800 -0.018 0.000 2.617 193 G HA2 0.432 4.397 3.960 0.008 0.000 0.306 193 G HA3 0.432 4.397 3.960 0.008 0.000 0.306 193 G C -2.241 172.701 174.900 0.070 0.000 1.360 193 G CA -0.554 44.610 45.100 0.106 0.000 0.983 193 G HN 0.470 nan 8.290 nan 0.000 0.496 194 D N 0.982 121.498 120.400 0.194 0.000 2.549 194 D HA 0.303 4.948 4.640 0.008 0.000 0.251 194 D C 1.173 177.527 176.300 0.090 0.000 1.153 194 D CA -0.519 53.583 54.000 0.169 0.000 0.861 194 D CB 1.910 42.867 40.800 0.261 0.000 1.207 194 D HN 0.260 nan 8.370 nan 0.000 0.543 195 S N 1.161 116.895 115.700 0.057 0.000 2.593 195 S HA -0.018 4.457 4.470 0.008 0.000 0.217 195 S C 1.088 175.706 174.600 0.030 0.000 0.966 195 S CA 0.134 58.356 58.200 0.038 0.000 0.914 195 S CB -0.160 63.058 63.200 0.029 0.000 0.776 195 S HN 0.294 nan 8.310 nan 0.000 0.523 196 S N 0.371 116.094 115.700 0.038 0.000 2.663 196 S HA 0.464 4.939 4.470 0.008 0.000 0.243 196 S C -0.165 174.450 174.600 0.026 0.000 1.009 196 S CA -0.658 57.559 58.200 0.028 0.000 0.988 196 S CB -0.131 63.087 63.200 0.029 0.000 0.896 196 S HN 0.471 nan 8.310 nan 0.000 0.502 197 L N 1.589 122.830 121.223 0.030 0.000 2.372 197 L HA 0.788 5.133 4.340 0.008 0.000 0.274 197 L C -0.100 176.775 176.870 0.009 0.000 0.988 197 L CA -0.194 54.658 54.840 0.021 0.000 0.833 197 L CB 1.420 43.497 42.059 0.030 0.000 1.236 197 L HN 0.479 nan 8.230 nan 0.000 0.410 198 G N 2.002 110.801 108.800 -0.002 0.000 2.548 198 G HA2 0.315 4.279 3.960 0.008 0.000 0.301 198 G HA3 0.315 4.279 3.960 0.008 0.000 0.301 198 G C 0.210 175.101 174.900 -0.015 0.000 1.349 198 G CA -0.412 44.682 45.100 -0.010 0.000 0.792 198 G HN 0.202 nan 8.290 nan 0.000 0.481 199 V N 1.133 121.035 119.914 -0.020 0.000 2.568 199 V HA -0.186 3.938 4.120 0.008 0.000 0.253 199 V C 3.165 179.247 176.094 -0.021 0.000 1.072 199 V CA 2.840 65.127 62.300 -0.021 0.000 1.084 199 V CB -0.576 31.232 31.823 -0.026 0.000 0.676 199 V HN 0.954 nan 8.190 nan 0.000 0.469 200 S N 0.350 116.036 115.700 -0.023 0.000 2.420 200 S HA -0.256 4.219 4.470 0.008 0.000 0.237 200 S C 1.971 176.561 174.600 -0.016 0.000 1.023 200 S CA 1.868 60.054 58.200 -0.023 0.000 0.991 200 S CB -0.754 62.431 63.200 -0.025 0.000 0.792 200 S HN 0.608 nan 8.310 nan 0.000 0.488 201 L N 0.995 122.210 121.223 -0.012 0.000 2.042 201 L HA -0.070 4.275 4.340 0.008 0.000 0.210 201 L C 2.332 179.198 176.870 -0.007 0.000 1.076 201 L CA 1.509 56.344 54.840 -0.008 0.000 0.749 201 L CB -0.263 41.793 42.059 -0.006 0.000 0.893 201 L HN 0.276 nan 8.230 nan 0.000 0.432 202 V N -1.061 118.848 119.914 -0.009 0.000 2.446 202 V HA -0.189 3.936 4.120 0.008 0.000 0.244 202 V C 2.478 178.568 176.094 -0.006 0.000 1.039 202 V CA 1.928 64.225 62.300 -0.006 0.000 1.045 202 V CB -0.403 31.415 31.823 -0.008 0.000 0.681 202 V HN 0.456 nan 8.190 nan 0.000 0.459 203 T N 0.871 115.419 114.554 -0.011 0.000 2.746 203 T HA -0.185 4.170 4.350 0.008 0.000 0.267 203 T C 2.134 176.828 174.700 -0.011 0.000 1.039 203 T CA 2.017 64.110 62.100 -0.012 0.000 1.142 203 T CB -0.320 68.534 68.868 -0.024 0.000 0.866 203 T HN 0.712 nan 8.240 nan 0.000 0.444 204 S N 1.831 117.524 115.700 -0.012 0.000 2.402 204 S HA 0.071 4.545 4.470 0.008 0.000 0.229 204 S C 2.414 177.011 174.600 -0.004 0.000 1.021 204 S CA 0.825 59.019 58.200 -0.010 0.000 0.974 204 S CB -0.550 62.643 63.200 -0.011 0.000 0.800 204 S HN 0.492 nan 8.310 nan 0.000 0.484 205 A N 1.353 124.172 122.820 -0.002 0.000 1.969 205 A HA 0.108 4.433 4.320 0.008 0.000 0.218 205 A C 2.358 179.945 177.584 0.006 0.000 1.169 205 A CA 1.496 53.534 52.037 0.002 0.000 0.635 205 A CB -0.911 18.091 19.000 0.003 0.000 0.810 205 A HN 0.439 nan 8.150 nan 0.000 0.445 206 V N -0.096 119.822 119.914 0.007 0.000 2.323 206 V HA -0.213 3.912 4.120 0.008 0.000 0.244 206 V C 2.397 178.498 176.094 0.013 0.000 1.041 206 V CA 2.191 64.500 62.300 0.014 0.000 1.025 206 V CB -0.604 31.230 31.823 0.020 0.000 0.656 206 V HN 0.529 nan 8.190 nan 0.000 0.451 207 K N -0.027 120.377 120.400 0.007 0.000 2.063 207 K HA -0.215 4.110 4.320 0.008 0.000 0.208 207 K C 1.873 178.476 176.600 0.005 0.000 1.048 207 K CA 1.842 58.131 56.287 0.005 0.000 0.928 207 K CB -0.292 32.206 32.500 -0.005 0.000 0.713 207 K HN 0.446 nan 8.250 nan 0.000 0.442 208 D N 0.382 120.784 120.400 0.003 0.000 2.144 208 D HA -0.099 4.546 4.640 0.008 0.000 0.200 208 D C 1.711 178.015 176.300 0.006 0.000 0.978 208 D CA 1.134 55.136 54.000 0.003 0.000 0.833 208 D CB -0.077 40.725 40.800 0.002 0.000 0.961 208 D HN 0.217 nan 8.370 nan 0.000 0.470 209 A N -0.025 122.800 122.820 0.008 0.000 2.119 209 A HA 0.029 4.354 4.320 0.008 0.000 0.217 209 A C 2.094 179.685 177.584 0.011 0.000 1.153 209 A CA 0.525 52.568 52.037 0.010 0.000 0.692 209 A CB -0.243 18.764 19.000 0.012 0.000 0.799 209 A HN 0.201 nan 8.150 nan 0.000 0.458 210 L N -1.429 119.801 121.223 0.013 0.000 2.664 210 L HA 0.087 4.432 4.340 0.008 0.000 0.233 210 L C 0.631 177.507 176.870 0.010 0.000 1.113 210 L CA 0.496 55.344 54.840 0.013 0.000 0.896 210 L CB 0.236 42.306 42.059 0.019 0.000 1.163 210 L HN 0.317 nan 8.230 nan 0.000 0.497 211 S N 0.279 115.984 115.700 0.008 0.000 3.586 211 S HA -0.150 4.325 4.470 0.008 0.000 0.309 211 S C 0.284 174.887 174.600 0.006 0.000 1.195 211 S CA 0.026 58.230 58.200 0.006 0.000 0.895 211 S CB -1.741 61.462 63.200 0.005 0.000 0.983 211 S HN 0.115 nan 8.310 nan 0.000 0.563 212 L N 1.630 122.858 121.223 0.008 0.000 2.514 212 L HA 0.494 4.839 4.340 0.008 0.000 0.280 212 L C 1.144 178.016 176.870 0.004 0.000 1.223 212 L CA 1.142 55.987 54.840 0.008 0.000 0.864 212 L CB -0.472 41.593 42.059 0.011 0.000 1.118 212 L HN 0.501 nan 8.230 nan 0.000 0.494 213 A N 4.420 127.243 122.820 0.004 0.000 2.409 213 A HA 0.175 4.500 4.320 0.008 0.000 0.246 213 A C 1.278 178.859 177.584 -0.005 0.000 1.099 213 A CA 0.015 52.053 52.037 0.001 0.000 0.789 213 A CB 0.090 19.093 19.000 0.004 0.000 1.053 213 A HN 0.792 nan 8.150 nan 0.000 0.503 214 R N -0.387 120.108 120.500 -0.008 0.000 2.307 214 R HA -0.009 4.336 4.340 0.008 0.000 0.199 214 R C 0.608 176.895 176.300 -0.022 0.000 1.000 214 R CA 0.818 56.908 56.100 -0.016 0.000 1.023 214 R CB -0.736 29.555 30.300 -0.015 0.000 0.908 214 R HN 0.906 nan 8.270 nan 0.000 0.473 215 T N -0.648 113.898 114.554 -0.013 0.000 2.906 215 T HA -0.044 4.311 4.350 0.008 0.000 0.320 215 T C 1.005 175.687 174.700 -0.030 0.000 1.088 215 T CA -0.265 61.827 62.100 -0.012 0.000 1.120 215 T CB 1.129 70.001 68.868 0.007 0.000 1.000 215 T HN -0.010 nan 8.240 nan 0.000 0.550 216 K N 1.710 122.085 120.400 -0.043 0.000 2.362 216 K HA 0.055 4.380 4.320 0.008 0.000 0.200 216 K C 2.235 178.787 176.600 -0.079 0.000 1.046 216 K CA 1.486 57.704 56.287 -0.115 0.000 0.952 216 K CB -0.894 31.538 32.500 -0.113 0.000 0.753 216 K HN 0.812 nan 8.250 nan 0.000 0.466 217 G N -0.204 108.623 108.800 0.045 0.000 2.422 217 G HA2 -0.260 3.705 3.960 0.008 0.000 0.218 217 G HA3 -0.260 3.705 3.960 0.008 0.000 0.218 217 G C 1.516 176.479 174.900 0.105 0.000 1.146 217 G CA 0.952 46.134 45.100 0.137 0.000 0.769 217 G HN 0.497 nan 8.290 nan 0.000 0.547 218 S N 0.252 115.975 115.700 0.037 0.000 2.436 218 S HA 0.013 4.487 4.470 0.008 0.000 0.228 218 S C 2.360 176.965 174.600 0.009 0.000 1.014 218 S CA 1.355 59.573 58.200 0.030 0.000 0.950 218 S CB -0.124 63.082 63.200 0.010 0.000 0.784 218 S HN 0.191 nan 8.310 nan 0.000 0.504 219 S N 0.948 116.611 115.700 -0.062 0.000 2.383 219 S HA 0.015 4.490 4.470 0.008 0.000 0.227 219 S C 1.480 176.019 174.600 -0.101 0.000 1.026 219 S CA 1.126 59.246 58.200 -0.134 0.000 0.981 219 S CB -0.523 62.513 63.200 -0.274 0.000 0.818 219 S HN 0.614 nan 8.310 nan 0.000 0.472 220 Y N 1.422 121.734 120.300 0.020 0.000 2.242 220 Y HA 0.072 4.626 4.550 0.008 0.000 0.291 220 Y C 2.159 178.090 175.900 0.051 0.000 1.137 220 Y CA 0.097 58.216 58.100 0.030 0.000 1.181 220 Y CB -0.604 37.875 38.460 0.031 0.000 0.989 220 Y HN 0.175 nan 8.280 nan 0.000 0.527 221 L N -0.741 120.605 121.223 0.206 0.000 2.017 221 L HA -0.236 4.109 4.340 0.008 0.000 0.208 221 L C 2.428 179.377 176.870 0.132 0.000 1.073 221 L CA 1.619 56.553 54.840 0.156 0.000 0.745 221 L CB -0.581 41.542 42.059 0.106 0.000 0.894 221 L HN 0.267 nan 8.230 nan 0.000 0.432 222 A N -0.378 122.494 122.820 0.086 0.000 1.902 222 A HA -0.249 4.076 4.320 0.008 0.000 0.217 222 A C 1.810 179.432 177.584 0.064 0.000 1.181 222 A CA 1.916 53.989 52.037 0.060 0.000 0.623 222 A CB -0.604 18.409 19.000 0.023 0.000 0.818 222 A HN 0.476 nan 8.150 nan 0.000 0.443 223 D N 0.335 120.777 120.400 0.070 0.000 2.123 223 D HA -0.131 4.514 4.640 0.008 0.000 0.196 223 D C 1.383 177.723 176.300 0.068 0.000 0.992 223 D CA 1.425 55.462 54.000 0.062 0.000 0.833 223 D CB -0.386 40.471 40.800 0.096 0.000 0.954 223 D HN 0.390 nan 8.370 nan 0.000 0.455 224 D N 0.217 120.699 120.400 0.136 0.000 2.117 224 D HA -0.067 4.578 4.640 0.008 0.000 0.198 224 D C 2.333 178.741 176.300 0.180 0.000 0.982 224 D CA 0.346 54.455 54.000 0.181 0.000 0.828 224 D CB -0.188 40.809 40.800 0.328 0.000 0.967 224 D HN 0.268 nan 8.370 nan 0.000 0.464 225 I N 0.803 121.486 120.570 0.189 0.000 2.286 225 I HA -0.235 3.940 4.170 0.008 0.000 0.248 225 I C 2.388 178.555 176.117 0.082 0.000 1.115 225 I CA 0.715 62.119 61.300 0.173 0.000 1.392 225 I CB -0.099 37.982 38.000 0.134 0.000 1.065 225 I HN -0.023 nan 8.210 nan 0.000 0.418 226 I N 0.509 121.100 120.570 0.035 0.000 2.202 226 I HA -0.277 3.898 4.170 0.008 0.000 0.242 226 I C 2.488 178.566 176.117 -0.065 0.000 1.091 226 I CA 1.526 62.822 61.300 -0.007 0.000 1.368 226 I CB -0.251 37.742 38.000 -0.011 0.000 1.058 226 I HN 0.120 nan 8.210 nan 0.000 0.410 227 I N 0.275 120.766 120.570 -0.131 0.000 2.194 227 I HA -0.330 3.845 4.170 0.008 0.000 0.246 227 I C 1.761 177.624 176.117 -0.423 0.000 1.093 227 I CA 1.478 62.599 61.300 -0.298 0.000 1.355 227 I CB -0.449 37.288 38.000 -0.438 0.000 1.046 227 I HN 0.346 nan 8.210 nan 0.000 0.413 228 H N 1.120 120.059 119.070 -0.218 0.000 2.507 228 H HA 0.135 4.695 4.556 0.008 0.000 0.294 228 H C 1.669 176.942 175.328 -0.093 0.000 1.064 228 H CA -0.037 55.849 56.048 -0.270 0.000 1.138 228 H CB -0.017 29.302 29.762 -0.738 0.000 1.515 228 H HN 0.459 nan 8.280 nan 0.000 0.547 229 R N 1.215 121.727 120.500 0.021 0.000 2.133 229 R HA -0.159 4.186 4.340 0.008 0.000 0.247 229 R C 1.038 177.366 176.300 0.047 0.000 1.151 229 R CA 1.397 57.523 56.100 0.043 0.000 0.971 229 R CB -0.312 29.997 30.300 0.015 0.000 0.866 229 R HN 0.135 nan 8.270 nan 0.000 0.447 230 K N 0.439 120.858 120.400 0.031 0.000 2.459 230 K HA 0.016 4.340 4.320 0.008 0.000 0.193 230 K C 0.079 176.710 176.600 0.051 0.000 1.030 230 K CA 0.375 56.681 56.287 0.032 0.000 1.026 230 K CB 0.216 32.724 32.500 0.014 0.000 0.809 230 K HN 0.134 nan 8.250 nan 0.000 0.504 231 D N 1.261 121.710 120.400 0.082 0.000 2.485 231 D HA 0.023 4.668 4.640 0.008 0.000 0.229 231 D C 0.263 176.636 176.300 0.122 0.000 1.101 231 D CA -0.103 53.958 54.000 0.102 0.000 0.906 231 D CB 0.227 41.104 40.800 0.129 0.000 1.019 231 D HN 0.004 nan 8.370 nan 0.000 0.516 232 N N 3.546 122.296 118.700 0.082 0.000 2.205 232 N HA -0.231 4.514 4.740 0.008 0.000 0.186 232 N C 1.245 176.796 175.510 0.067 0.000 1.015 232 N CA 0.766 53.859 53.050 0.072 0.000 0.862 232 N CB 0.218 38.732 38.487 0.045 0.000 0.986 232 N HN 0.354 nan 8.380 nan 0.000 0.429 233 N N -0.150 118.589 118.700 0.065 0.000 2.216 233 N HA -0.174 4.571 4.740 0.008 0.000 0.183 233 N C 1.694 177.222 175.510 0.031 0.000 1.017 233 N CA 0.883 53.956 53.050 0.038 0.000 0.861 233 N CB -0.426 38.079 38.487 0.031 0.000 0.986 233 N HN 0.319 nan 8.380 nan 0.000 0.428 234 Y N 0.841 121.113 120.300 -0.047 0.000 2.181 234 Y HA -0.124 4.431 4.550 0.008 0.000 0.288 234 Y C 1.807 177.670 175.900 -0.062 0.000 1.146 234 Y CA 1.584 59.623 58.100 -0.101 0.000 1.164 234 Y CB -0.229 38.120 38.460 -0.184 0.000 0.982 234 Y HN 0.077 nan 8.280 nan 0.000 0.515 235 L N 0.094 121.397 121.223 0.132 0.000 1.994 235 L HA -0.250 4.095 4.340 0.008 0.000 0.208 235 L C 2.483 179.332 176.870 -0.035 0.000 1.071 235 L CA 1.824 56.706 54.840 0.070 0.000 0.745 235 L CB -0.703 41.426 42.059 0.116 0.000 0.892 235 L HN 0.099 nan 8.230 nan 0.000 0.431 236 K N -0.227 120.159 120.400 -0.022 0.000 2.089 236 K HA -0.294 4.031 4.320 0.008 0.000 0.210 236 K C 2.227 178.781 176.600 -0.077 0.000 1.048 236 K CA 1.765 58.030 56.287 -0.036 0.000 0.926 236 K CB -0.173 32.313 32.500 -0.023 0.000 0.714 236 K HN 0.152 nan 8.250 nan 0.000 0.448 237 Q N 0.365 120.087 119.800 -0.129 0.000 2.124 237 Q HA -0.134 4.211 4.340 0.008 0.000 0.202 237 Q C 1.927 177.805 176.000 -0.203 0.000 0.977 237 Q CA 1.536 57.233 55.803 -0.177 0.000 0.850 237 Q CB 0.072 28.658 28.738 -0.254 0.000 0.901 237 Q HN 0.078 nan 8.270 nan 0.000 0.429 238 R N -0.427 119.925 120.500 -0.246 0.000 2.046 238 R HA 0.241 4.586 4.340 0.008 0.000 0.223 238 R C -0.015 176.234 176.300 -0.085 0.000 1.179 238 R CA 0.726 56.710 56.100 -0.194 0.000 0.952 238 R CB 0.018 30.189 30.300 -0.215 0.000 0.843 238 R HN 0.132 nan 8.270 nan 0.000 0.439 239 I N 1.782 122.322 120.570 -0.049 0.000 2.363 239 I HA 0.082 4.257 4.170 0.008 0.000 0.292 239 I C -0.162 175.940 176.117 -0.025 0.000 1.075 239 I CA 0.139 61.428 61.300 -0.019 0.000 1.333 239 I CB 0.637 38.640 38.000 0.005 0.000 1.415 239 I HN 0.266 nan 8.210 nan 0.000 0.502 240 N N 6.644 125.330 118.700 -0.024 0.000 2.807 240 N HA 0.086 4.831 4.740 0.008 0.000 0.259 240 N C -1.148 174.354 175.510 -0.013 0.000 1.149 240 N CA -0.004 53.032 53.050 -0.023 0.000 1.042 240 N CB 0.182 38.654 38.487 -0.025 0.000 1.367 240 N HN 0.582 nan 8.380 nan 0.000 0.516 241 D N 1.651 122.045 120.400 -0.010 0.000 2.141 241 D HA -0.046 4.599 4.640 0.008 0.000 0.146 241 D C 0.389 176.688 176.300 -0.001 0.000 1.035 241 D CA -0.292 53.705 54.000 -0.005 0.000 0.976 241 D CB 0.823 41.622 40.800 -0.002 0.000 3.523 241 D HN 0.265 nan 8.370 nan 0.000 0.515 242 E N 1.807 122.006 120.200 -0.001 0.000 2.153 242 E HA -0.100 4.255 4.350 0.008 0.000 0.194 242 E C 1.286 177.890 176.600 0.005 0.000 0.988 242 E CA 0.809 57.210 56.400 0.003 0.000 0.811 242 E CB 0.173 29.874 29.700 0.002 0.000 0.746 242 E HN 0.484 nan 8.360 nan 0.000 0.466 243 N N 0.690 119.393 118.700 0.004 0.000 2.171 243 N HA -0.085 4.660 4.740 0.008 0.000 0.184 243 N C 1.661 177.176 175.510 0.008 0.000 1.021 243 N CA 0.603 53.656 53.050 0.006 0.000 0.854 243 N CB 0.015 38.505 38.487 0.004 0.000 0.994 243 N HN 0.041 nan 8.380 nan 0.000 0.426 244 K N 1.357 121.761 120.400 0.007 0.000 2.057 244 K HA -0.017 4.307 4.320 0.008 0.000 0.207 244 K C 2.034 178.642 176.600 0.014 0.000 1.049 244 K CA 0.426 56.718 56.287 0.010 0.000 0.931 244 K CB -0.369 32.136 32.500 0.008 0.000 0.714 244 K HN 0.156 nan 8.250 nan 0.000 0.440 245 I N 1.141 121.720 120.570 0.015 0.000 2.127 245 I HA -0.258 3.917 4.170 0.008 0.000 0.241 245 I C 2.187 178.317 176.117 0.022 0.000 1.075 245 I CA 1.322 62.636 61.300 0.022 0.000 1.334 245 I CB -1.391 36.621 38.000 0.021 0.000 1.040 245 I HN 0.035 nan 8.210 nan 0.000 0.405 246 S N 0.914 116.624 115.700 0.017 0.000 2.370 246 S HA -0.141 4.334 4.470 0.008 0.000 0.226 246 S C 2.106 176.715 174.600 0.015 0.000 1.033 246 S CA 1.288 59.497 58.200 0.015 0.000 1.011 246 S CB -0.333 62.874 63.200 0.011 0.000 0.852 246 S HN 0.347 nan 8.310 nan 0.000 0.457 247 I N 1.130 121.708 120.570 0.014 0.000 2.142 247 I HA -0.155 4.020 4.170 0.008 0.000 0.240 247 I C 2.163 178.289 176.117 0.016 0.000 1.078 247 I CA 1.021 62.329 61.300 0.013 0.000 1.343 247 I CB -0.492 37.514 38.000 0.011 0.000 1.046 247 I HN 0.155 nan 8.210 nan 0.000 0.405 248 V N 0.074 120.000 119.914 0.020 0.000 2.407 248 V HA -0.268 3.857 4.120 0.008 0.000 0.248 248 V C 2.447 178.556 176.094 0.025 0.000 1.055 248 V CA 2.288 64.602 62.300 0.024 0.000 1.049 248 V CB -1.118 30.724 31.823 0.031 0.000 0.662 248 V HN 0.455 nan 8.190 nan 0.000 0.455 249 T N 0.910 115.479 114.554 0.026 0.000 2.708 249 T HA -0.221 4.134 4.350 0.008 0.000 0.266 249 T C 1.826 176.537 174.700 0.019 0.000 1.037 249 T CA 1.984 64.100 62.100 0.026 0.000 1.146 249 T CB -0.258 68.626 68.868 0.026 0.000 0.865 249 T HN 0.890 nan 8.240 nan 0.000 0.435 250 E N 1.168 121.377 120.200 0.015 0.000 2.208 250 E HA 0.100 4.455 4.350 0.008 0.000 0.193 250 E C 2.309 178.916 176.600 0.011 0.000 0.988 250 E CA 0.828 57.235 56.400 0.012 0.000 0.828 250 E CB -0.256 29.450 29.700 0.010 0.000 0.763 250 E HN 0.447 nan 8.360 nan 0.000 0.478 251 A N 1.797 124.624 122.820 0.012 0.000 1.898 251 A HA -0.101 4.223 4.320 0.008 0.000 0.216 251 A C 2.277 179.867 177.584 0.009 0.000 1.181 251 A CA 1.497 53.540 52.037 0.010 0.000 0.620 251 A CB -0.568 18.438 19.000 0.011 0.000 0.819 251 A HN 0.400 nan 8.150 nan 0.000 0.442 252 M N 0.072 119.680 119.600 0.012 0.000 2.086 252 M HA -0.211 4.274 4.480 0.008 0.000 0.261 252 M C 1.777 178.082 176.300 0.008 0.000 1.067 252 M CA 2.232 57.538 55.300 0.011 0.000 1.116 252 M CB -0.467 32.143 32.600 0.017 0.000 1.348 252 M HN 0.578 nan 8.290 nan 0.000 0.407 253 N N -0.503 118.202 118.700 0.009 0.000 2.166 253 N HA -0.225 4.520 4.740 0.008 0.000 0.186 253 N C 1.624 177.137 175.510 0.005 0.000 1.019 253 N CA 1.357 54.410 53.050 0.006 0.000 0.856 253 N CB -0.110 38.382 38.487 0.008 0.000 0.993 253 N HN 0.380 nan 8.380 nan 0.000 0.426 254 E N 1.537 121.740 120.200 0.005 0.000 2.072 254 E HA -0.044 4.311 4.350 0.008 0.000 0.191 254 E C 1.848 178.450 176.600 0.003 0.000 0.985 254 E CA 1.270 57.672 56.400 0.004 0.000 0.801 254 E CB -0.233 29.470 29.700 0.005 0.000 0.750 254 E HN 0.303 nan 8.360 nan 0.000 0.452 255 A N 0.585 123.407 122.820 0.002 0.000 1.933 255 A HA -0.107 4.218 4.320 0.008 0.000 0.218 255 A C 2.331 179.913 177.584 -0.002 0.000 1.175 255 A CA 1.403 53.441 52.037 0.000 0.000 0.628 255 A CB -0.749 18.252 19.000 0.000 0.000 0.814 255 A HN 0.357 nan 8.150 nan 0.000 0.444 256 L N -1.048 120.173 121.223 -0.002 0.000 2.093 256 L HA -0.190 4.155 4.340 0.008 0.000 0.208 256 L C 2.874 179.741 176.870 -0.006 0.000 1.085 256 L CA 1.380 56.217 54.840 -0.005 0.000 0.755 256 L CB -0.407 41.649 42.059 -0.005 0.000 0.904 256 L HN 0.370 nan 8.230 nan 0.000 0.435 257 R N 0.129 120.628 120.500 -0.003 0.000 2.073 257 R HA -0.167 4.178 4.340 0.008 0.000 0.234 257 R C 2.285 178.583 176.300 -0.004 0.000 1.134 257 R CA 1.335 57.434 56.100 -0.002 0.000 0.952 257 R CB -0.305 29.995 30.300 0.001 0.000 0.850 257 R HN 0.293 nan 8.270 nan 0.000 0.433 258 K N 0.807 121.205 120.400 -0.003 0.000 2.103 258 K HA -0.126 4.199 4.320 0.008 0.000 0.207 258 K C 2.158 178.753 176.600 -0.009 0.000 1.048 258 K CA 1.023 57.308 56.287 -0.003 0.000 0.930 258 K CB -0.215 32.285 32.500 -0.000 0.000 0.716 258 K HN 0.176 nan 8.250 nan 0.000 0.444 259 L N 1.470 122.686 121.223 -0.011 0.000 1.976 259 L HA -0.256 4.089 4.340 0.008 0.000 0.209 259 L C 2.131 178.985 176.870 -0.026 0.000 1.071 259 L CA 1.735 56.565 54.840 -0.016 0.000 0.746 259 L CB -0.260 41.790 42.059 -0.016 0.000 0.890 259 L HN 0.276 nan 8.230 nan 0.000 0.432 260 E N -0.672 119.513 120.200 -0.025 0.000 2.070 260 E HA -0.352 4.003 4.350 0.008 0.000 0.197 260 E C 2.061 178.632 176.600 -0.048 0.000 1.004 260 E CA 1.773 58.152 56.400 -0.035 0.000 0.805 260 E CB -0.088 29.600 29.700 -0.021 0.000 0.744 260 E HN 0.431 nan 8.360 nan 0.000 0.451 261 Q N 0.911 120.693 119.800 -0.031 0.000 2.050 261 Q HA -0.141 4.204 4.340 0.008 0.000 0.202 261 Q C 1.986 177.961 176.000 -0.042 0.000 0.980 261 Q CA 1.633 57.419 55.803 -0.029 0.000 0.840 261 Q CB 0.032 28.765 28.738 -0.009 0.000 0.898 261 Q HN 0.114 nan 8.270 nan 0.000 0.424 262 R N -0.976 119.504 120.500 -0.034 0.000 2.096 262 R HA -0.085 4.260 4.340 0.008 0.000 0.235 262 R C 2.233 178.494 176.300 -0.065 0.000 1.127 262 R CA 1.381 57.461 56.100 -0.034 0.000 0.968 262 R CB -0.286 30.005 30.300 -0.015 0.000 0.861 262 R HN 0.171 nan 8.270 nan 0.000 0.440 263 V N 1.378 121.243 119.914 -0.081 0.000 2.379 263 V HA -0.191 3.933 4.120 0.008 0.000 0.245 263 V C 2.290 178.279 176.094 -0.174 0.000 1.044 263 V CA 1.493 63.722 62.300 -0.118 0.000 1.036 263 V CB -0.373 31.388 31.823 -0.104 0.000 0.664 263 V HN 0.277 nan 8.190 nan 0.000 0.453 264 L N 0.263 121.368 121.223 -0.198 0.000 2.046 264 L HA -0.156 4.188 4.340 0.008 0.000 0.208 264 L C 2.464 179.196 176.870 -0.230 0.000 1.077 264 L CA 1.411 56.044 54.840 -0.345 0.000 0.747 264 L CB -0.816 41.003 42.059 -0.400 0.000 0.896 264 L HN 0.388 nan 8.230 nan 0.000 0.432 265 N N -0.451 118.178 118.700 -0.119 0.000 2.205 265 N HA -0.146 4.598 4.740 0.008 0.000 0.186 265 N C 1.797 177.265 175.510 -0.069 0.000 1.015 265 N CA 1.767 54.786 53.050 -0.053 0.000 0.862 265 N CB -0.487 37.985 38.487 -0.025 0.000 0.986 265 N HN 0.307 nan 8.380 nan 0.000 0.429 266 T N 1.452 115.921 114.554 -0.141 0.000 2.896 266 T HA 0.114 4.469 4.350 0.008 0.000 0.263 266 T C 2.077 176.698 174.700 -0.131 0.000 1.050 266 T CA 0.302 62.250 62.100 -0.254 0.000 1.140 266 T CB -0.083 68.525 68.868 -0.433 0.000 0.877 266 T HN 0.132 nan 8.240 nan 0.000 0.457 267 L N 1.211 122.356 121.223 -0.130 0.000 2.191 267 L HA -0.081 4.263 4.340 0.008 0.000 0.212 267 L C 2.142 179.104 176.870 0.153 0.000 1.103 267 L CA 1.126 55.935 54.840 -0.052 0.000 0.769 267 L CB -0.719 41.236 42.059 -0.173 0.000 0.908 267 L HN 0.365 nan 8.230 nan 0.000 0.438 268 N N -0.260 118.504 118.700 0.107 0.000 2.519 268 N HA -0.166 4.579 4.740 0.008 0.000 0.186 268 N C 1.298 176.901 175.510 0.155 0.000 1.062 268 N CA 0.466 53.618 53.050 0.171 0.000 0.910 268 N CB 0.114 38.677 38.487 0.126 0.000 0.958 268 N HN 0.427 nan 8.380 nan 0.000 0.445 269 E N -0.566 119.724 120.200 0.151 0.000 2.447 269 E HA 0.033 4.388 4.350 0.008 0.000 0.195 269 E C -0.446 176.152 176.600 -0.004 0.000 1.028 269 E CA 0.163 56.599 56.400 0.059 0.000 0.876 269 E CB 0.360 30.058 29.700 -0.003 0.000 0.885 269 E HN 0.181 nan 8.360 nan 0.000 0.500 270 F N 0.072 120.073 119.950 0.084 0.000 2.440 270 F HA 0.448 4.980 4.527 0.008 0.000 0.328 270 F C 0.407 176.382 175.800 0.291 0.000 1.070 270 F CA -0.591 57.502 58.000 0.156 0.000 1.011 270 F CB 1.949 40.999 39.000 0.083 0.000 1.226 270 F HN -0.337 nan 8.300 nan 0.000 0.491 271 S N -0.460 115.518 115.700 0.463 0.000 2.565 271 S HA 0.510 4.984 4.470 0.008 0.000 0.274 271 S C -0.013 174.689 174.600 0.171 0.000 1.144 271 S CA -0.010 58.344 58.200 0.257 0.000 0.849 271 S CB 1.255 64.522 63.200 0.112 0.000 1.103 271 S HN 1.478 nan 8.310 nan 0.000 0.455 272 G N 1.375 110.148 108.800 -0.046 0.000 2.194 272 G HA2 -0.203 3.762 3.960 0.008 0.000 0.236 272 G HA3 -0.203 3.762 3.960 0.008 0.000 0.236 272 G C -0.119 174.805 174.900 0.039 0.000 0.987 272 G CA 0.464 45.561 45.100 -0.005 0.000 0.635 272 G HN 1.619 nan 8.290 nan 0.000 0.520 273 Y N 0.686 121.058 120.300 0.119 0.000 2.379 273 Y HA 0.553 5.108 4.550 0.008 0.000 0.337 273 Y C 1.465 177.442 175.900 0.129 0.000 1.238 273 Y CA 0.129 58.307 58.100 0.131 0.000 1.405 273 Y CB 0.628 39.167 38.460 0.132 0.000 1.310 273 Y HN 0.263 nan 8.280 nan 0.000 0.569 274 T N -2.667 112.078 114.554 0.317 0.000 2.969 274 T HA 0.276 4.631 4.350 0.008 0.000 0.250 274 T C -0.293 174.507 174.700 0.167 0.000 1.021 274 T CA 0.250 62.482 62.100 0.221 0.000 1.003 274 T CB -0.328 68.719 68.868 0.298 0.000 1.040 274 T HN 0.725 nan 8.240 nan 0.000 0.492 275 H N -0.321 118.902 119.070 0.256 0.000 2.821 275 H HA 0.813 5.374 4.556 0.008 0.000 0.373 275 H C -1.209 174.280 175.328 0.268 0.000 1.165 275 H CA -0.851 55.367 56.048 0.283 0.000 1.154 275 H CB 2.114 32.055 29.762 0.298 0.000 1.765 275 H HN 0.048 nan 8.280 nan 0.000 0.549 276 V N 2.372 122.508 119.914 0.371 0.000 2.789 276 V HA 0.452 4.577 4.120 0.008 0.000 0.311 276 V C -0.568 175.543 176.094 0.029 0.000 1.073 276 V CA -0.778 61.622 62.300 0.167 0.000 0.921 276 V CB 2.088 34.052 31.823 0.236 0.000 1.009 276 V HN 0.769 nan 8.190 nan 0.000 0.426 277 M N 4.518 124.050 119.600 -0.112 0.000 2.326 277 M HA 0.752 5.236 4.480 0.008 0.000 0.292 277 M C -2.224 173.928 176.300 -0.247 0.000 1.081 277 M CA -0.442 54.750 55.300 -0.180 0.000 0.919 277 M CB 2.069 34.614 32.600 -0.091 0.000 1.634 277 M HN 0.422 nan 8.290 nan 0.000 0.451 278 V N 6.592 126.322 119.914 -0.307 0.000 2.409 278 V HA 0.652 4.776 4.120 0.008 0.000 0.291 278 V C -0.199 175.816 176.094 -0.131 0.000 1.020 278 V CA -0.479 61.702 62.300 -0.198 0.000 0.848 278 V CB 1.306 33.030 31.823 -0.165 0.000 0.990 278 V HN 0.902 nan 8.190 nan 0.000 0.430 279 I N 1.303 121.816 120.570 -0.096 0.000 3.467 279 I HA 1.090 5.265 4.170 0.008 0.000 0.314 279 I C 0.190 176.274 176.117 -0.055 0.000 1.177 279 I CA -0.866 60.393 61.300 -0.068 0.000 0.943 279 I CB 2.210 40.172 38.000 -0.064 0.000 1.338 279 I HN 0.982 nan 8.210 nan 0.000 0.482 280 G N 0.058 108.831 108.800 -0.045 0.000 2.662 280 G HA2 0.054 4.019 3.960 0.008 0.000 0.686 280 G HA3 0.054 4.019 3.960 0.008 0.000 0.686 280 G C 0.394 175.272 174.900 -0.036 0.000 1.271 280 G CA -0.294 44.783 45.100 -0.040 0.000 0.816 280 G HN 1.494 nan 8.290 nan 0.000 0.608 281 G N -0.467 108.312 108.800 -0.035 0.000 2.479 281 G HA2 0.290 4.255 3.960 0.008 0.000 0.220 281 G HA3 0.290 4.255 3.960 0.008 0.000 0.220 281 G C 1.536 176.418 174.900 -0.030 0.000 1.115 281 G CA 1.626 46.707 45.100 -0.032 0.000 0.757 281 G HN 1.897 nan 8.290 nan 0.000 0.560 282 G N -0.155 108.627 108.800 -0.031 0.000 3.284 282 G HA2 0.394 4.359 3.960 0.008 0.000 0.236 282 G HA3 0.394 4.359 3.960 0.008 0.000 0.236 282 G C 1.534 176.418 174.900 -0.027 0.000 1.158 282 G CA 0.991 46.074 45.100 -0.029 0.000 0.774 282 G HN 0.466 nan 8.290 nan 0.000 0.545 283 A N 1.037 123.841 122.820 -0.028 0.000 1.908 283 A HA -0.077 4.248 4.320 0.008 0.000 0.218 283 A C 2.099 179.679 177.584 -0.006 0.000 1.181 283 A CA 2.050 54.073 52.037 -0.023 0.000 0.627 283 A CB -0.215 18.766 19.000 -0.031 0.000 0.818 283 A HN 0.321 nan 8.150 nan 0.000 0.445 284 E N 0.036 120.229 120.200 -0.011 0.000 2.153 284 E HA -0.097 4.258 4.350 0.008 0.000 0.194 284 E C 1.818 178.414 176.600 -0.006 0.000 0.988 284 E CA 0.913 57.308 56.400 -0.007 0.000 0.811 284 E CB -0.335 29.350 29.700 -0.026 0.000 0.746 284 E HN 0.660 nan 8.360 nan 0.000 0.466 285 L N 0.119 121.334 121.223 -0.014 0.000 2.291 285 L HA -0.024 4.321 4.340 0.008 0.000 0.214 285 L C 1.975 178.841 176.870 -0.006 0.000 1.120 285 L CA 0.836 55.668 54.840 -0.013 0.000 0.799 285 L CB -0.390 41.658 42.059 -0.019 0.000 0.925 285 L HN 0.263 nan 8.230 nan 0.000 0.446 286 I N -6.381 114.190 120.570 0.001 0.000 4.240 286 I HA 0.069 4.244 4.170 0.008 0.000 0.331 286 I C 2.336 178.479 176.117 0.042 0.000 1.381 286 I CA -0.327 60.977 61.300 0.006 0.000 1.136 286 I CB -0.189 37.803 38.000 -0.014 0.000 1.137 286 I HN 0.035 nan 8.210 nan 0.000 0.411 287 C N 2.404 121.745 119.300 0.069 0.000 2.367 287 C HA -0.249 4.216 4.460 0.008 0.000 0.276 287 C C 2.529 177.588 174.990 0.114 0.000 1.195 287 C CA 2.430 61.542 59.018 0.158 0.000 1.756 287 C CB -0.763 27.063 27.740 0.142 0.000 2.046 287 C HN 0.627 nan 8.230 nan 0.000 0.453 288 D N 0.393 120.813 120.400 0.034 0.000 2.097 288 D HA -0.085 4.560 4.640 0.008 0.000 0.195 288 D C 2.435 178.723 176.300 -0.020 0.000 0.989 288 D CA 1.774 55.761 54.000 -0.022 0.000 0.827 288 D CB -0.654 40.134 40.800 -0.021 0.000 0.966 288 D HN 0.676 nan 8.370 nan 0.000 0.456 289 A N 1.120 123.943 122.820 0.005 0.000 1.933 289 A HA -0.139 4.186 4.320 0.008 0.000 0.218 289 A C 2.517 180.124 177.584 0.039 0.000 1.175 289 A CA 1.969 54.014 52.037 0.015 0.000 0.628 289 A CB -0.735 18.266 19.000 0.002 0.000 0.814 289 A HN 0.255 nan 8.150 nan 0.000 0.444 290 V N -1.968 117.975 119.914 0.049 0.000 2.488 290 V HA -0.109 4.016 4.120 0.008 0.000 0.246 290 V C 2.137 178.288 176.094 0.095 0.000 1.046 290 V CA 2.303 64.658 62.300 0.091 0.000 1.053 290 V CB -0.796 31.105 31.823 0.130 0.000 0.679 290 V HN 0.500 nan 8.190 nan 0.000 0.458 291 K N 0.788 121.153 120.400 -0.058 0.000 2.057 291 K HA -0.214 4.111 4.320 0.008 0.000 0.207 291 K C 2.408 178.916 176.600 -0.154 0.000 1.049 291 K CA 2.000 58.087 56.287 -0.333 0.000 0.931 291 K CB -0.222 31.871 32.500 -0.678 0.000 0.714 291 K HN 0.594 nan 8.250 nan 0.000 0.440 292 K N -0.327 120.027 120.400 -0.076 0.000 2.057 292 K HA -0.204 4.121 4.320 0.008 0.000 0.206 292 K C 2.246 178.858 176.600 0.020 0.000 1.050 292 K CA 1.341 57.606 56.287 -0.037 0.000 0.935 292 K CB -0.214 32.275 32.500 -0.018 0.000 0.715 292 K HN 0.294 nan 8.250 nan 0.000 0.439 293 H N 0.303 119.361 119.070 -0.020 0.000 2.395 293 H HA -0.062 4.499 4.556 0.008 0.000 0.299 293 H C 1.651 177.004 175.328 0.042 0.000 1.070 293 H CA 1.934 57.990 56.048 0.012 0.000 1.356 293 H CB 0.172 29.947 29.762 0.021 0.000 1.401 293 H HN 0.443 nan 8.280 nan 0.000 0.524 294 T N -1.694 112.983 114.554 0.206 0.000 3.054 294 T HA -0.006 4.348 4.350 0.008 0.000 0.259 294 T C 0.922 175.669 174.700 0.078 0.000 1.092 294 T CA 0.436 62.666 62.100 0.216 0.000 1.121 294 T CB -0.074 68.992 68.868 0.331 0.000 0.912 294 T HN 0.433 nan 8.240 nan 0.000 0.489 295 Q N 0.318 120.121 119.800 0.006 0.000 2.457 295 Q HA -0.149 4.196 4.340 0.008 0.000 0.283 295 Q C -0.267 175.712 176.000 -0.036 0.000 1.234 295 Q CA 0.263 56.041 55.803 -0.042 0.000 0.877 295 Q CB -2.087 26.619 28.738 -0.054 0.000 1.250 295 Q HN 0.743 nan 8.270 nan 0.000 0.481 296 I N 1.162 121.723 120.570 -0.015 0.000 2.532 296 I HA 0.199 4.374 4.170 0.008 0.000 0.292 296 I C 1.022 177.101 176.117 -0.063 0.000 1.014 296 I CA -0.686 60.614 61.300 0.001 0.000 1.340 296 I CB 0.601 38.677 38.000 0.126 0.000 1.422 296 I HN 0.165 nan 8.210 nan 0.000 0.528 297 R N 4.883 125.345 120.500 -0.063 0.000 2.641 297 R HA 0.101 4.445 4.340 0.008 0.000 0.269 297 R C 0.232 176.482 176.300 -0.083 0.000 1.074 297 R CA -0.602 55.450 56.100 -0.081 0.000 1.133 297 R CB 0.410 30.666 30.300 -0.073 0.000 1.029 297 R HN 0.603 nan 8.270 nan 0.000 0.488 298 D N 1.659 122.001 120.400 -0.097 0.000 2.133 298 D HA -0.222 4.423 4.640 0.008 0.000 0.195 298 D C 1.456 177.682 176.300 -0.124 0.000 0.997 298 D CA 2.285 56.231 54.000 -0.091 0.000 0.840 298 D CB 0.088 40.838 40.800 -0.083 0.000 0.947 298 D HN 0.804 nan 8.370 nan 0.000 0.452 299 E N 0.266 120.396 120.200 -0.117 0.000 2.516 299 E HA -0.088 4.267 4.350 0.008 0.000 0.199 299 E C 1.420 177.901 176.600 -0.197 0.000 1.069 299 E CA 0.463 56.780 56.400 -0.138 0.000 0.876 299 E CB 0.130 29.801 29.700 -0.048 0.000 0.843 299 E HN -0.027 nan 8.360 nan 0.000 0.530 300 R N -0.335 120.050 120.500 -0.192 0.000 2.472 300 R HA 0.304 4.649 4.340 0.008 0.000 0.279 300 R C -1.202 175.041 176.300 -0.094 0.000 0.953 300 R CA -0.151 55.880 56.100 -0.115 0.000 1.088 300 R CB 0.342 30.531 30.300 -0.185 0.000 1.197 300 R HN 0.113 nan 8.270 nan 0.000 0.536 301 F N 0.381 119.999 119.950 -0.553 0.000 2.467 301 F HA 0.513 5.045 4.527 0.008 0.000 0.336 301 F C -1.179 174.242 175.800 -0.633 0.000 1.123 301 F CA -1.406 56.376 58.000 -0.363 0.000 0.964 301 F CB 0.838 39.723 39.000 -0.193 0.000 1.136 301 F HN -0.205 nan 8.300 nan 0.000 0.447 302 F N 4.020 123.724 119.950 -0.411 0.000 2.551 302 F HA 0.550 5.082 4.527 0.008 0.000 0.316 302 F C -0.390 175.175 175.800 -0.391 0.000 1.089 302 F CA -0.998 56.837 58.000 -0.275 0.000 0.915 302 F CB 2.144 41.050 39.000 -0.156 0.000 1.186 302 F HN 0.214 nan 8.300 nan 0.000 0.456 303 K N 1.103 121.487 120.400 -0.027 0.000 2.920 303 K HA 0.166 4.491 4.320 0.008 0.000 0.175 303 K C 0.056 176.659 176.600 0.006 0.000 1.099 303 K CA -0.111 56.145 56.287 -0.052 0.000 0.939 303 K CB 1.056 33.544 32.500 -0.021 0.000 1.148 303 K HN 0.783 nan 8.250 nan 0.000 0.613 304 T N -2.414 112.145 114.554 0.008 0.000 3.380 304 T HA 0.052 4.407 4.350 0.008 0.000 0.250 304 T C 0.500 175.197 174.700 -0.006 0.000 1.082 304 T CA -0.339 61.766 62.100 0.009 0.000 0.968 304 T CB -0.544 68.320 68.868 -0.007 0.000 1.027 304 T HN 0.094 nan 8.240 nan 0.000 0.575 305 N N 2.267 120.960 118.700 -0.012 0.000 2.447 305 N HA 0.189 4.933 4.740 0.008 0.000 0.263 305 N C 0.765 176.273 175.510 -0.003 0.000 1.226 305 N CA 0.262 53.305 53.050 -0.013 0.000 0.906 305 N CB 0.484 38.961 38.487 -0.018 0.000 1.060 305 N HN 0.578 nan 8.380 nan 0.000 0.468 306 N N 0.151 118.852 118.700 0.001 0.000 2.631 306 N HA 0.083 4.828 4.740 0.008 0.000 0.255 306 N C -0.718 174.803 175.510 0.019 0.000 1.037 306 N CA 0.008 53.064 53.050 0.010 0.000 0.919 306 N CB 0.322 38.817 38.487 0.013 0.000 1.708 306 N HN 0.523 nan 8.380 nan 0.000 0.530 307 S N -0.844 114.872 115.700 0.027 0.000 2.703 307 S HA 0.069 4.544 4.470 0.008 0.000 0.273 307 S C 0.186 174.790 174.600 0.006 0.000 1.178 307 S CA -0.622 57.602 58.200 0.040 0.000 0.838 307 S CB 1.088 64.354 63.200 0.110 0.000 1.178 307 S HN 0.294 nan 8.310 nan 0.000 0.494 308 Q N -0.299 119.471 119.800 -0.050 0.000 2.364 308 Q HA -0.038 4.307 4.340 0.008 0.000 0.207 308 Q C 0.538 176.377 176.000 -0.268 0.000 0.970 308 Q CA 1.387 57.074 55.803 -0.194 0.000 0.888 308 Q CB -0.807 27.739 28.738 -0.319 0.000 0.951 308 Q HN 0.795 nan 8.270 nan 0.000 0.469 309 Y N 1.380 121.663 120.300 -0.029 0.000 2.490 309 Y HA 0.050 4.605 4.550 0.008 0.000 0.281 309 Y C 1.178 177.059 175.900 -0.032 0.000 1.174 309 Y CA -0.071 58.009 58.100 -0.033 0.000 1.295 309 Y CB 0.246 38.675 38.460 -0.051 0.000 1.062 309 Y HN 0.103 nan 8.280 nan 0.000 0.522 310 D N 0.616 121.061 120.400 0.075 0.000 2.126 310 D HA -0.249 4.396 4.640 0.008 0.000 0.190 310 D C 2.239 178.557 176.300 0.030 0.000 1.001 310 D CA 1.249 55.273 54.000 0.041 0.000 0.841 310 D CB -0.330 40.476 40.800 0.010 0.000 0.949 310 D HN 0.329 nan 8.370 nan 0.000 0.446 311 L N 0.369 121.601 121.223 0.015 0.000 1.970 311 L HA -0.168 4.176 4.340 0.008 0.000 0.212 311 L C 2.491 179.379 176.870 0.030 0.000 1.071 311 L CA 1.259 56.105 54.840 0.010 0.000 0.751 311 L CB -0.421 41.636 42.059 -0.003 0.000 0.889 311 L HN -0.040 nan 8.230 nan 0.000 0.432 312 V N 0.363 120.314 119.914 0.061 0.000 2.490 312 V HA -0.302 3.823 4.120 0.008 0.000 0.250 312 V C 2.223 178.353 176.094 0.061 0.000 1.061 312 V CA 2.333 64.692 62.300 0.099 0.000 1.064 312 V CB -0.499 31.420 31.823 0.161 0.000 0.670 312 V HN 0.637 nan 8.190 nan 0.000 0.461 313 N N 0.550 119.281 118.700 0.052 0.000 2.142 313 N HA -0.054 4.690 4.740 0.008 0.000 0.186 313 N C 1.840 177.360 175.510 0.016 0.000 1.023 313 N CA 1.885 54.944 53.050 0.016 0.000 0.852 313 N CB -0.697 37.802 38.487 0.020 0.000 0.998 313 N HN 0.453 nan 8.380 nan 0.000 0.424 314 G N 0.195 109.000 108.800 0.009 0.000 2.422 314 G HA2 -0.221 3.744 3.960 0.008 0.000 0.218 314 G HA3 -0.221 3.744 3.960 0.008 0.000 0.218 314 G C 1.514 176.339 174.900 -0.125 0.000 1.146 314 G CA 0.815 45.911 45.100 -0.007 0.000 0.769 314 G HN 0.316 nan 8.290 nan 0.000 0.547 315 M N -0.929 118.605 119.600 -0.110 0.000 2.117 315 M HA -0.014 4.471 4.480 0.008 0.000 0.262 315 M C 2.337 178.333 176.300 -0.508 0.000 1.065 315 M CA 1.292 56.509 55.300 -0.139 0.000 1.114 315 M CB -0.374 32.276 32.600 0.083 0.000 1.361 315 M HN 0.332 nan 8.290 nan 0.000 0.408 316 Y N 1.317 121.099 120.300 -0.865 0.000 2.145 316 Y HA -0.210 4.345 4.550 0.008 0.000 0.286 316 Y C 1.867 177.326 175.900 -0.736 0.000 1.145 316 Y CA 1.674 58.934 58.100 -1.399 0.000 1.148 316 Y CB -0.368 37.645 38.460 -0.746 0.000 0.981 316 Y HN 0.078 nan 8.280 nan 0.000 0.507 317 L N -0.360 120.628 121.223 -0.392 0.000 2.079 317 L HA -0.244 4.101 4.340 0.008 0.000 0.210 317 L C 2.385 179.033 176.870 -0.370 0.000 1.081 317 L CA 1.481 56.158 54.840 -0.271 0.000 0.752 317 L CB -0.584 41.521 42.059 0.076 0.000 0.896 317 L HN 0.299 nan 8.230 nan 0.000 0.433 318 I N -0.484 119.749 120.570 -0.561 0.000 2.286 318 I HA -0.126 4.049 4.170 0.008 0.000 0.245 318 I C 2.043 177.975 176.117 -0.308 0.000 1.104 318 I CA 1.542 62.468 61.300 -0.624 0.000 1.397 318 I CB -0.424 37.203 38.000 -0.621 0.000 1.072 318 I HN 0.268 nan 8.210 nan 0.000 0.417 319 G N -0.348 108.323 108.800 -0.214 0.000 3.441 319 G HA2 0.071 4.035 3.960 0.008 0.000 0.263 319 G HA3 0.071 4.035 3.960 0.008 0.000 0.263 319 G C 0.369 175.370 174.900 0.169 0.000 1.014 319 G CA -0.392 44.732 45.100 0.040 0.000 0.833 319 G HN 0.297 nan 8.290 nan 0.000 0.514 320 N N 0.000 118.576 118.700 -0.207 0.000 1.763 320 N HA 0.000 4.745 4.740 0.008 0.000 0.220 320 N CA 0.000 52.901 53.050 -0.249 0.000 0.885 320 N CB 0.000 37.949 38.487 -0.896 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667