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 3hv5_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAX XXXXXXXXXV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.631 176.600 0.052 0.000 1.382 4 E CA 0.000 56.421 56.400 0.036 0.000 0.976 4 E CB 0.000 29.721 29.700 0.034 0.000 0.812 5 R N 1.487 122.030 120.500 0.073 0.000 2.537 5 R HA 0.218 6.174 4.340 2.694 0.000 0.281 5 R C -1.578 174.791 176.300 0.116 0.000 0.988 5 R CA -0.246 55.925 56.100 0.119 0.000 1.077 5 R CB -0.073 30.305 30.300 0.130 0.000 0.932 5 R HN 0.557 nan 8.270 nan 0.000 0.409 6 P HA 0.053 nan 4.420 nan 0.000 0.272 6 P C -0.864 176.512 177.300 0.126 0.000 1.240 6 P CA -0.204 62.909 63.100 0.021 0.000 0.791 6 P CB 0.545 32.139 31.700 -0.177 0.000 0.978 7 T N 1.806 116.388 114.554 0.047 0.000 2.780 7 T HA 0.332 6.298 4.350 2.694 0.000 0.294 7 T C 0.138 174.897 174.700 0.098 0.000 0.949 7 T CA 0.194 62.371 62.100 0.128 0.000 1.074 7 T CB -0.196 68.716 68.868 0.073 0.000 0.910 7 T HN 0.115 nan 8.240 nan 0.000 0.501 8 F N 2.302 122.273 119.950 0.036 0.000 2.411 8 F HA 0.617 6.748 4.527 2.673 0.000 0.324 8 F C 0.148 176.050 175.800 0.170 0.000 1.086 8 F CA -0.900 57.123 58.000 0.038 0.000 1.028 8 F CB 0.952 39.942 39.000 -0.017 0.000 1.284 8 F HN 0.619 nan 8.300 nan 0.000 0.501 9 Y N -0.952 119.440 120.300 0.153 0.000 2.597 9 Y HA 0.708 6.925 4.550 2.778 0.000 0.340 9 Y C -1.142 174.855 175.900 0.161 0.000 1.097 9 Y CA -1.568 56.607 58.100 0.125 0.000 1.037 9 Y CB 1.319 39.817 38.460 0.063 0.000 1.305 9 Y HN 0.593 nan 8.280 nan 0.000 0.463 10 R N 2.382 123.000 120.500 0.196 0.000 2.778 10 R HA 0.647 6.604 4.340 2.694 0.000 0.277 10 R C -1.582 174.826 176.300 0.180 0.000 0.977 10 R CA -0.582 55.598 56.100 0.134 0.000 0.950 10 R CB 2.109 32.496 30.300 0.145 0.000 1.165 10 R HN 1.051 nan 8.270 nan 0.000 0.474 11 Q N 1.461 121.364 119.800 0.172 0.000 2.647 11 Q HA 0.243 6.199 4.340 2.694 0.000 0.283 11 Q C -1.862 174.264 176.000 0.211 0.000 0.943 11 Q CA -0.995 54.919 55.803 0.184 0.000 0.813 11 Q CB 1.710 30.562 28.738 0.190 0.000 1.477 11 Q HN 0.603 nan 8.270 nan 0.000 0.393 12 E N 1.902 122.209 120.200 0.177 0.000 2.158 12 E HA 0.529 6.495 4.350 2.694 0.000 0.271 12 E C -1.492 175.213 176.600 0.175 0.000 0.911 12 E CA -0.716 55.801 56.400 0.196 0.000 0.767 12 E CB 1.293 31.076 29.700 0.138 0.000 1.120 12 E HN 0.569 nan 8.360 nan 0.000 0.405 13 L N 4.548 125.917 121.223 0.244 0.000 2.372 13 L HA 0.389 6.346 4.340 2.694 0.000 0.273 13 L C -0.246 176.737 176.870 0.188 0.000 0.989 13 L CA -0.563 54.361 54.840 0.140 0.000 0.841 13 L CB 1.182 43.218 42.059 -0.038 0.000 1.225 13 L HN 0.738 nan 8.230 nan 0.000 0.414 14 N N 3.104 121.875 118.700 0.118 0.000 2.708 14 N HA -0.217 6.139 4.740 2.694 0.000 0.255 14 N C 0.114 175.688 175.510 0.107 0.000 1.046 14 N CA 0.509 53.620 53.050 0.102 0.000 0.715 14 N CB -0.652 37.895 38.487 0.099 0.000 0.895 14 N HN 0.690 nan 8.380 nan 0.000 0.545 15 K N -1.811 118.646 120.400 0.096 0.000 3.130 15 K HA -0.228 5.708 4.320 2.694 0.000 0.282 15 K C -1.033 175.621 176.600 0.090 0.000 1.145 15 K CA 1.594 57.929 56.287 0.080 0.000 0.831 15 K CB -1.081 31.451 32.500 0.053 0.000 1.226 15 K HN 0.490 nan 8.250 nan 0.000 0.478 16 T N 1.059 115.703 114.554 0.149 0.000 2.812 16 T HA 0.420 6.386 4.350 2.694 0.000 0.282 16 T C -0.022 174.808 174.700 0.217 0.000 0.990 16 T CA -0.849 61.338 62.100 0.145 0.000 0.960 16 T CB 1.339 70.330 68.868 0.204 0.000 0.948 16 T HN 0.015 nan 8.240 nan 0.000 0.438 17 I N 2.994 123.623 120.570 0.098 0.000 2.436 17 I HA 0.170 5.956 4.170 2.694 0.000 0.289 17 I C -0.616 175.566 176.117 0.108 0.000 1.083 17 I CA -0.815 60.570 61.300 0.141 0.000 1.372 17 I CB -0.161 37.892 38.000 0.088 0.000 1.408 17 I HN 0.686 nan 8.210 nan 0.000 0.516 18 W N 5.615 127.001 121.300 0.143 0.000 2.294 18 W HA 0.434 5.218 4.660 0.208 0.000 0.314 18 W C 0.464 177.018 176.519 0.059 0.000 1.044 18 W CA -0.548 56.912 57.345 0.192 0.000 1.284 18 W CB 0.864 30.405 29.460 0.134 0.000 1.231 18 W HN 0.449 nan 8.180 nan 0.000 0.419 19 E N 3.554 123.899 120.200 0.242 0.000 2.149 19 E HA 0.434 6.400 4.350 2.694 0.000 0.255 19 E C -0.943 175.689 176.600 0.052 0.000 0.888 19 E CA -0.478 55.998 56.400 0.128 0.000 0.742 19 E CB 0.841 30.659 29.700 0.196 0.000 1.164 19 E HN 0.352 nan 8.360 nan 0.000 0.422 20 V N 1.285 121.087 119.914 -0.188 0.000 3.001 20 V HA 0.739 6.476 4.120 2.694 0.000 0.314 20 V C -2.753 172.832 176.094 -0.848 0.000 1.099 20 V CA -2.941 59.063 62.300 -0.494 0.000 0.989 20 V CB 1.620 33.311 31.823 -0.220 0.000 1.040 20 V HN 0.444 nan 8.190 nan 0.000 0.434 21 P HA 0.211 nan 4.420 nan 0.000 0.269 21 P C 0.539 177.681 177.300 -0.265 0.000 1.209 21 P CA 0.161 62.646 63.100 -1.025 0.000 0.776 21 P CB 0.455 31.564 31.700 -0.985 0.000 0.876 22 E N 2.281 122.432 120.200 -0.082 0.000 2.171 22 E HA -0.290 5.676 4.350 2.694 0.000 0.197 22 E C 1.908 178.463 176.600 -0.074 0.000 0.997 22 E CA 1.110 57.533 56.400 0.039 0.000 0.810 22 E CB -0.247 29.405 29.700 -0.079 0.000 0.738 22 E HN 0.499 nan 8.360 nan 0.000 0.467 23 R N 0.719 121.062 120.500 -0.260 0.000 2.154 23 R HA -0.181 5.775 4.340 2.694 0.000 0.248 23 R C 0.243 176.313 176.300 -0.383 0.000 1.155 23 R CA 1.191 57.056 56.100 -0.392 0.000 0.979 23 R CB -0.714 29.227 30.300 -0.599 0.000 0.869 23 R HN 0.165 nan 8.270 nan 0.000 0.452 24 Y N 2.109 122.412 120.300 0.005 0.000 2.425 24 Y HA 0.257 6.434 4.550 2.712 0.000 0.347 24 Y C 0.459 176.476 175.900 0.195 0.000 0.976 24 Y CA -0.838 57.303 58.100 0.069 0.000 1.190 24 Y CB 0.915 39.397 38.460 0.037 0.000 1.136 24 Y HN 0.051 nan 8.280 nan 0.000 0.517 25 Q N 1.231 121.214 119.800 0.306 0.000 2.418 25 Q HA 0.318 6.274 4.340 2.694 0.000 0.276 25 Q C -0.175 175.959 176.000 0.223 0.000 1.081 25 Q CA -1.180 54.770 55.803 0.245 0.000 0.864 25 Q CB 1.546 30.384 28.738 0.167 0.000 1.384 25 Q HN 0.779 nan 8.270 nan 0.000 0.467 26 N N -0.236 118.551 118.700 0.146 0.000 2.738 26 N HA -0.219 6.137 4.740 2.694 0.000 0.249 26 N C -1.045 174.507 175.510 0.070 0.000 1.047 26 N CA -0.130 52.974 53.050 0.090 0.000 0.707 26 N CB -1.152 37.383 38.487 0.080 0.000 0.937 26 N HN 0.234 nan 8.380 nan 0.000 0.545 27 L N 1.220 122.475 121.223 0.053 0.000 2.418 27 L HA 0.242 6.198 4.340 2.694 0.000 0.274 27 L C 0.546 177.349 176.870 -0.111 0.000 1.135 27 L CA 0.607 55.410 54.840 -0.062 0.000 0.870 27 L CB 0.943 42.918 42.059 -0.141 0.000 1.154 27 L HN 0.304 nan 8.230 nan 0.000 0.462 28 S N 3.521 119.144 115.700 -0.129 0.000 2.571 28 S HA 0.702 6.789 4.470 2.694 0.000 0.284 28 S C -2.848 171.664 174.600 -0.147 0.000 1.128 28 S CA -1.767 56.361 58.200 -0.120 0.000 0.970 28 S CB 1.855 65.023 63.200 -0.053 0.000 1.039 28 S HN 0.218 nan 8.310 nan 0.000 0.485 29 P HA 0.113 nan 4.420 nan 0.000 0.264 29 P C 0.853 178.129 177.300 -0.040 0.000 1.193 29 P CA -0.308 62.728 63.100 -0.107 0.000 0.763 29 P CB 0.678 32.346 31.700 -0.054 0.000 0.810 30 V N 1.018 120.926 119.914 -0.010 0.000 3.562 30 V HA 0.596 6.332 4.120 2.694 0.000 0.270 30 V C 0.587 176.700 176.094 0.032 0.000 1.418 30 V CA 0.584 62.892 62.300 0.013 0.000 1.033 30 V CB 0.113 31.949 31.823 0.023 0.000 0.820 30 V HN 0.595 nan 8.190 nan 0.000 0.441 31 G N -0.918 107.917 108.800 0.059 0.000 2.667 31 G HA2 0.584 6.160 3.960 2.694 0.000 0.294 31 G HA3 0.584 6.160 3.960 2.694 0.000 0.294 31 G C -1.595 173.360 174.900 0.093 0.000 1.467 31 G CA 0.188 45.330 45.100 0.070 0.000 0.852 31 G HN 0.364 nan 8.290 nan 0.000 0.521 32 S N -1.105 114.637 115.700 0.069 0.000 2.537 32 S HA 0.944 7.030 4.470 2.694 0.000 0.271 32 S C -0.086 174.529 174.600 0.024 0.000 1.148 32 S CA 0.433 58.672 58.200 0.065 0.000 0.868 32 S CB 1.650 64.891 63.200 0.068 0.000 1.115 32 S HN 2.338 nan 8.310 nan 0.000 0.461 33 G N 0.812 109.613 108.800 0.001 0.000 2.320 33 G HA2 0.557 6.133 3.960 2.694 0.000 0.296 33 G HA3 0.557 6.133 3.960 2.694 0.000 0.296 33 G C 0.560 175.403 174.900 -0.095 0.000 1.306 33 G CA 0.161 45.227 45.100 -0.055 0.000 0.836 33 G HN 1.220 nan 8.290 nan 0.000 0.517 34 A N -1.045 121.659 122.820 -0.193 0.000 1.948 34 A HA 0.000 5.937 4.320 2.694 0.000 0.220 34 A C 1.950 179.439 177.584 -0.159 0.000 1.177 34 A CA 2.564 54.472 52.037 -0.214 0.000 0.636 34 A CB -0.670 18.130 19.000 -0.332 0.000 0.815 34 A HN 0.754 nan 8.150 nan 0.000 0.449 35 Y N -1.004 119.250 120.300 -0.076 0.000 2.365 35 Y HA 0.370 6.533 4.550 2.688 0.000 0.293 35 Y C 1.559 177.342 175.900 -0.195 0.000 1.119 35 Y CA 0.130 58.136 58.100 -0.156 0.000 1.203 35 Y CB -0.453 37.934 38.460 -0.122 0.000 1.026 35 Y HN 0.442 nan 8.280 nan 0.000 0.549 36 G N -1.518 107.286 108.800 0.007 0.000 2.322 36 G HA2 0.465 6.041 3.960 2.694 0.000 0.295 36 G HA3 0.465 6.041 3.960 2.694 0.000 0.295 36 G C -1.484 173.415 174.900 -0.002 0.000 1.369 36 G CA -0.665 44.397 45.100 -0.063 0.000 0.821 36 G HN -0.031 nan 8.290 nan 0.000 0.536 37 S N -1.521 114.189 115.700 0.017 0.000 2.569 37 S HA 0.832 6.918 4.470 2.694 0.000 0.280 37 S C -0.932 173.882 174.600 0.357 0.000 1.111 37 S CA -0.829 57.484 58.200 0.188 0.000 0.887 37 S CB 2.102 65.474 63.200 0.287 0.000 1.095 37 S HN 1.105 nan 8.310 nan 0.000 0.476 38 V N 0.698 120.814 119.914 0.337 0.000 2.656 38 V HA 0.529 6.265 4.120 2.694 0.000 0.307 38 V C -0.672 175.482 176.094 0.100 0.000 1.051 38 V CA -0.612 61.857 62.300 0.282 0.000 0.893 38 V CB 1.494 33.418 31.823 0.169 0.000 0.999 38 V HN 1.111 nan 8.190 nan 0.000 0.426 39 C N 3.474 122.730 119.300 -0.073 0.000 2.417 39 C HA 0.824 6.900 4.460 2.694 0.000 0.324 39 C C 0.907 175.841 174.990 -0.093 0.000 1.240 39 C CA -0.765 58.099 59.018 -0.258 0.000 1.632 39 C CB 1.105 28.439 27.740 -0.677 0.000 2.241 39 C HN 1.053 nan 8.230 nan 0.000 0.499 40 A N 2.532 125.323 122.820 -0.049 0.000 2.466 40 A HA 0.687 6.623 4.320 2.694 0.000 0.238 40 A C 0.185 177.775 177.584 0.010 0.000 1.074 40 A CA 0.494 52.536 52.037 0.008 0.000 0.774 40 A CB 0.163 19.180 19.000 0.029 0.000 1.015 40 A HN 1.685 nan 8.150 nan 0.000 0.498 41 A N 0.376 123.242 122.820 0.077 0.000 2.601 41 A HA 0.624 6.560 4.320 2.694 0.000 0.291 41 A C -1.343 176.387 177.584 0.243 0.000 1.075 41 A CA -0.482 51.641 52.037 0.143 0.000 0.671 41 A CB 0.649 19.730 19.000 0.135 0.000 1.277 41 A HN 1.428 nan 8.150 nan 0.000 0.417 42 F N 1.416 121.435 119.950 0.115 0.000 2.427 42 F HA 0.535 6.673 4.527 2.685 0.000 0.346 42 F C -0.186 175.705 175.800 0.151 0.000 1.120 42 F CA -0.674 57.391 58.000 0.108 0.000 1.033 42 F CB 1.332 40.369 39.000 0.062 0.000 1.126 42 F HN 0.554 nan 8.300 nan 0.000 0.462 43 D N 3.881 124.059 120.400 -0.369 0.000 2.365 43 D HA 0.085 6.341 4.640 2.694 0.000 0.237 43 D C 1.251 177.201 176.300 -0.583 0.000 1.190 43 D CA 0.119 53.944 54.000 -0.292 0.000 0.867 43 D CB 1.135 41.887 40.800 -0.080 0.000 1.050 43 D HN 0.687 nan 8.370 nan 0.000 0.491 44 T N 1.297 115.665 114.554 -0.310 0.000 2.915 44 T HA -0.185 5.781 4.350 2.694 0.000 0.269 44 T C 1.699 176.310 174.700 -0.147 0.000 1.071 44 T CA 0.998 63.025 62.100 -0.122 0.000 1.132 44 T CB -0.038 68.847 68.868 0.028 0.000 0.878 44 T HN 0.365 nan 8.240 nan 0.000 0.479 45 K N 1.423 121.700 120.400 -0.204 0.000 2.148 45 K HA -0.068 5.868 4.320 2.694 0.000 0.204 45 K C 2.163 178.693 176.600 -0.117 0.000 1.050 45 K CA 1.651 57.850 56.287 -0.147 0.000 0.942 45 K CB -0.079 32.321 32.500 -0.166 0.000 0.724 45 K HN 0.626 nan 8.250 nan 0.000 0.446 46 T N -5.527 108.930 114.554 -0.161 0.000 2.955 46 T HA 0.285 6.251 4.350 2.694 0.000 0.251 46 T C 1.341 175.966 174.700 -0.125 0.000 1.002 46 T CA 0.349 62.384 62.100 -0.108 0.000 0.970 46 T CB 0.844 69.665 68.868 -0.078 0.000 1.091 46 T HN 0.276 nan 8.240 nan 0.000 0.495 47 G N 1.724 110.356 108.800 -0.281 0.000 2.195 47 G HA2 -0.197 5.379 3.960 2.694 0.000 0.246 47 G HA3 -0.197 5.379 3.960 2.694 0.000 0.246 47 G C -0.079 174.607 174.900 -0.358 0.000 0.984 47 G CA 0.128 45.073 45.100 -0.258 0.000 0.633 47 G HN 0.672 nan 8.290 nan 0.000 0.525 48 L N 1.383 122.421 121.223 -0.308 0.000 2.395 48 L HA 0.558 6.514 4.340 2.694 0.000 0.269 48 L C 1.162 177.936 176.870 -0.160 0.000 1.133 48 L CA -1.001 53.775 54.840 -0.106 0.000 0.812 48 L CB 0.573 42.659 42.059 0.045 0.000 1.125 48 L HN 0.060 nan 8.230 nan 0.000 0.452 49 R N 2.141 122.689 120.500 0.080 0.000 2.389 49 R HA 0.460 6.416 4.340 2.694 0.000 0.295 49 R C -0.498 175.868 176.300 0.111 0.000 1.075 49 R CA -0.413 55.778 56.100 0.152 0.000 1.005 49 R CB 0.911 31.332 30.300 0.202 0.000 0.987 49 R HN 0.563 nan 8.270 nan 0.000 0.452 50 V N -1.572 118.395 119.914 0.089 0.000 3.074 50 V HA 0.883 6.619 4.120 2.694 0.000 0.314 50 V C -0.425 175.692 176.094 0.039 0.000 1.117 50 V CA -1.293 61.032 62.300 0.042 0.000 1.014 50 V CB 2.006 33.829 31.823 0.001 0.000 1.057 50 V HN 0.830 nan 8.190 nan 0.000 0.438 51 A N 1.632 124.462 122.820 0.018 0.000 2.317 51 A HA 0.843 6.780 4.320 2.694 0.000 0.327 51 A C -0.591 176.989 177.584 -0.005 0.000 1.178 51 A CA -0.648 51.406 52.037 0.029 0.000 0.817 51 A CB 1.372 20.405 19.000 0.056 0.000 1.189 51 A HN 1.419 nan 8.150 nan 0.000 0.489 52 V N 3.095 123.034 119.914 0.043 0.000 2.350 52 V HA 0.348 6.084 4.120 2.694 0.000 0.285 52 V C 0.077 176.343 176.094 0.285 0.000 1.014 52 V CA -0.593 61.777 62.300 0.117 0.000 0.831 52 V CB 1.194 33.136 31.823 0.199 0.000 1.000 52 V HN 0.896 nan 8.190 nan 0.000 0.433 53 K N 4.749 125.227 120.400 0.130 0.000 2.263 53 K HA 0.410 6.346 4.320 2.694 0.000 0.272 53 K C -0.273 176.256 176.600 -0.117 0.000 1.033 53 K CA -0.600 55.734 56.287 0.079 0.000 0.884 53 K CB 0.874 33.363 32.500 -0.019 0.000 1.107 53 K HN 0.611 nan 8.250 nan 0.000 0.460 54 K N 6.697 126.920 120.400 -0.294 0.000 2.253 54 K HA 0.205 6.141 4.320 2.694 0.000 0.277 54 K C -0.409 175.852 176.600 -0.565 0.000 1.053 54 K CA -0.545 55.247 56.287 -0.824 0.000 0.892 54 K CB 0.551 32.156 32.500 -1.492 0.000 1.102 54 K HN 0.632 nan 8.250 nan 0.000 0.469 55 L N 2.649 123.557 121.223 -0.525 0.000 2.490 55 L HA 0.010 5.966 4.340 2.694 0.000 0.274 55 L C 0.735 177.356 176.870 -0.414 0.000 1.201 55 L CA 0.058 54.648 54.840 -0.416 0.000 0.869 55 L CB 0.938 42.739 42.059 -0.429 0.000 1.123 55 L HN 0.597 nan 8.230 nan 0.000 0.484 56 S N 3.746 119.256 115.700 -0.317 0.000 2.489 56 S HA 0.266 6.353 4.470 2.694 0.000 0.277 56 S C 0.450 174.924 174.600 -0.209 0.000 1.230 56 S CA -0.537 57.521 58.200 -0.237 0.000 1.053 56 S CB 0.116 63.233 63.200 -0.138 0.000 0.955 56 S HN 0.678 nan 8.310 nan 0.000 0.488 57 R N 2.684 123.100 120.500 -0.141 0.000 3.322 57 R HA -0.113 5.843 4.340 2.694 0.000 0.253 57 R C -1.933 174.317 176.300 -0.083 0.000 0.987 57 R CA 0.643 56.725 56.100 -0.029 0.000 0.666 57 R CB -1.783 28.596 30.300 0.131 0.000 1.072 57 R HN 0.603 nan 8.270 nan 0.000 0.447 58 P HA -0.176 nan 4.420 nan 0.000 0.219 58 P C 0.382 177.177 177.300 -0.841 0.000 1.146 58 P CA 1.512 64.158 63.100 -0.758 0.000 0.808 58 P CB 0.060 31.093 31.700 -1.111 0.000 0.779 59 F N -1.041 118.884 119.950 -0.042 0.000 2.835 59 F HA 0.353 6.497 4.527 2.694 0.000 0.342 59 F C 1.849 177.652 175.800 0.004 0.000 1.202 59 F CA -0.333 57.659 58.000 -0.014 0.000 1.240 59 F CB -0.255 38.702 39.000 -0.071 0.000 1.005 59 F HN -0.211 nan 8.300 nan 0.000 0.507 60 Q N 0.381 120.244 119.800 0.105 0.000 2.392 60 Q HA 0.153 6.109 4.340 2.694 0.000 0.203 60 Q C 0.499 176.493 176.000 -0.010 0.000 0.917 60 Q CA 0.367 56.193 55.803 0.039 0.000 0.939 60 Q CB 0.616 29.351 28.738 -0.005 0.000 1.063 60 Q HN 0.433 nan 8.270 nan 0.000 0.516 61 S N -2.027 113.675 115.700 0.002 0.000 2.607 61 S HA 0.379 6.465 4.470 2.694 0.000 0.273 61 S C 0.467 175.113 174.600 0.076 0.000 1.148 61 S CA -0.794 57.395 58.200 -0.017 0.000 0.833 61 S CB 0.603 63.709 63.200 -0.157 0.000 1.130 61 S HN 0.070 nan 8.310 nan 0.000 0.470 62 I N 0.837 121.457 120.570 0.083 0.000 2.252 62 I HA -0.119 5.667 4.170 2.694 0.000 0.245 62 I C 1.727 177.890 176.117 0.077 0.000 1.102 62 I CA 1.012 62.399 61.300 0.144 0.000 1.385 62 I CB -0.129 37.959 38.000 0.147 0.000 1.064 62 I HN 0.635 nan 8.210 nan 0.000 0.414 63 I N -0.058 120.539 120.570 0.045 0.000 2.202 63 I HA -0.316 5.470 4.170 2.694 0.000 0.242 63 I C 2.451 178.601 176.117 0.055 0.000 1.091 63 I CA 1.803 63.120 61.300 0.028 0.000 1.368 63 I CB -1.478 36.548 38.000 0.044 0.000 1.058 63 I HN 0.367 nan 8.210 nan 0.000 0.410 64 H N 0.601 119.629 119.070 -0.070 0.000 2.319 64 H HA -0.169 6.005 4.556 2.696 0.000 0.299 64 H C 2.286 177.510 175.328 -0.173 0.000 1.092 64 H CA 1.296 57.274 56.048 -0.117 0.000 1.302 64 H CB 0.252 29.948 29.762 -0.110 0.000 1.373 64 H HN 0.343 nan 8.280 nan 0.000 0.497 65 A N 1.115 123.964 122.820 0.048 0.000 1.908 65 A HA -0.234 5.702 4.320 2.694 0.000 0.218 65 A C 2.245 179.724 177.584 -0.175 0.000 1.181 65 A CA 1.933 54.027 52.037 0.095 0.000 0.627 65 A CB -0.420 18.780 19.000 0.333 0.000 0.818 65 A HN 0.330 nan 8.150 nan 0.000 0.445 66 K N -0.862 119.242 120.400 -0.494 0.000 2.076 66 K HA -0.044 5.892 4.320 2.694 0.000 0.204 66 K C 2.325 178.696 176.600 -0.382 0.000 1.051 66 K CA 0.812 56.556 56.287 -0.905 0.000 0.949 66 K CB -0.145 31.810 32.500 -0.908 0.000 0.726 66 K HN 0.401 nan 8.250 nan 0.000 0.443 67 R N -0.114 120.245 120.500 -0.236 0.000 2.103 67 R HA -0.120 5.836 4.340 2.694 0.000 0.242 67 R C 2.211 178.394 176.300 -0.195 0.000 1.142 67 R CA 2.074 58.060 56.100 -0.189 0.000 0.960 67 R CB -0.435 29.739 30.300 -0.210 0.000 0.858 67 R HN 0.248 nan 8.270 nan 0.000 0.439 68 T N -0.048 114.381 114.554 -0.209 0.000 2.708 68 T HA -0.218 5.748 4.350 2.694 0.000 0.266 68 T C 1.462 176.121 174.700 -0.069 0.000 1.037 68 T CA 1.543 63.526 62.100 -0.197 0.000 1.146 68 T CB -0.402 68.278 68.868 -0.314 0.000 0.865 68 T HN 0.364 nan 8.240 nan 0.000 0.435 69 Y N 1.850 122.064 120.300 -0.142 0.000 2.163 69 Y HA -0.093 6.072 4.550 2.693 0.000 0.288 69 Y C 2.769 178.508 175.900 -0.269 0.000 1.136 69 Y CA 1.547 59.561 58.100 -0.142 0.000 1.147 69 Y CB -0.103 38.274 38.460 -0.139 0.000 0.987 69 Y HN -0.031 nan 8.280 nan 0.000 0.509 70 R N 0.601 120.968 120.500 -0.222 0.000 2.094 70 R HA -0.262 5.694 4.340 2.694 0.000 0.239 70 R C 2.328 178.567 176.300 -0.102 0.000 1.137 70 R CA 2.259 58.313 56.100 -0.075 0.000 0.943 70 R CB -0.524 29.857 30.300 0.136 0.000 0.850 70 R HN 0.532 nan 8.270 nan 0.000 0.433 71 E N -0.020 120.100 120.200 -0.135 0.000 2.051 71 E HA -0.211 5.755 4.350 2.694 0.000 0.192 71 E C 2.045 178.561 176.600 -0.139 0.000 0.991 71 E CA 1.167 57.483 56.400 -0.139 0.000 0.799 71 E CB -0.102 29.495 29.700 -0.171 0.000 0.748 71 E HN 0.265 nan 8.360 nan 0.000 0.449 72 L N 1.514 122.641 121.223 -0.159 0.000 1.990 72 L HA -0.216 5.740 4.340 2.694 0.000 0.213 72 L C 2.289 179.075 176.870 -0.140 0.000 1.072 72 L CA 1.791 56.548 54.840 -0.139 0.000 0.755 72 L CB -0.562 41.435 42.059 -0.103 0.000 0.889 72 L HN 0.063 nan 8.230 nan 0.000 0.432 73 R N -0.854 119.488 120.500 -0.263 0.000 2.091 73 R HA -0.135 5.821 4.340 2.694 0.000 0.238 73 R C 2.162 178.491 176.300 0.049 0.000 1.136 73 R CA 1.296 57.293 56.100 -0.171 0.000 0.959 73 R CB -1.234 28.830 30.300 -0.393 0.000 0.856 73 R HN 0.319 nan 8.270 nan 0.000 0.437 74 L N 0.877 122.105 121.223 0.009 0.000 2.027 74 L HA -0.069 5.888 4.340 2.694 0.000 0.206 74 L C 2.354 179.203 176.870 -0.036 0.000 1.074 74 L CA 1.464 56.265 54.840 -0.065 0.000 0.745 74 L CB -0.917 41.109 42.059 -0.055 0.000 0.898 74 L HN 0.104 nan 8.230 nan 0.000 0.433 75 L N -0.975 120.228 121.223 -0.033 0.000 2.083 75 L HA -0.240 5.717 4.340 2.694 0.000 0.209 75 L C 2.458 179.358 176.870 0.051 0.000 1.083 75 L CA 1.145 55.975 54.840 -0.016 0.000 0.752 75 L CB -0.534 41.489 42.059 -0.059 0.000 0.899 75 L HN 0.246 nan 8.230 nan 0.000 0.433 76 K N -0.981 119.470 120.400 0.085 0.000 2.209 76 K HA -0.233 5.703 4.320 2.694 0.000 0.204 76 K C 1.995 178.700 176.600 0.176 0.000 1.048 76 K CA 1.296 57.690 56.287 0.177 0.000 0.940 76 K CB -0.157 32.458 32.500 0.192 0.000 0.729 76 K HN 0.296 nan 8.250 nan 0.000 0.451 77 H N -0.234 118.863 119.070 0.045 0.000 2.448 77 H HA 0.128 6.300 4.556 2.692 0.000 0.292 77 H C 0.166 175.544 175.328 0.084 0.000 1.035 77 H CA 0.431 56.503 56.048 0.041 0.000 1.349 77 H CB 0.339 30.046 29.762 -0.091 0.000 1.425 77 H HN -0.100 nan 8.280 nan 0.000 0.539 78 M N 1.925 121.581 119.600 0.094 0.000 2.292 78 M HA 0.109 6.205 4.480 2.694 0.000 0.342 78 M C -0.616 175.703 176.300 0.032 0.000 1.538 78 M CA 0.738 56.118 55.300 0.134 0.000 1.163 78 M CB 0.106 32.761 32.600 0.092 0.000 1.823 78 M HN 0.161 nan 8.290 nan 0.000 0.462 79 K N 3.146 123.540 120.400 -0.010 0.000 2.687 79 K HA 0.340 6.276 4.320 2.694 0.000 0.197 79 K C -0.873 175.553 176.600 -0.289 0.000 1.049 79 K CA -0.327 55.901 56.287 -0.098 0.000 1.030 79 K CB 1.286 33.760 32.500 -0.044 0.000 1.261 79 K HN 0.569 nan 8.250 nan 0.000 0.565 80 H N 0.750 119.538 119.070 -0.470 0.000 3.038 80 H HA 0.091 6.263 4.556 2.693 0.000 0.362 80 H C -0.076 175.060 175.328 -0.320 0.000 1.167 80 H CA -0.295 55.401 56.048 -0.587 0.000 1.197 80 H CB 1.781 30.878 29.762 -1.107 0.000 1.840 80 H HN 0.367 nan 8.280 nan 0.000 0.540 81 E N 1.995 121.912 120.200 -0.472 0.000 2.160 81 E HA -0.152 5.814 4.350 2.694 0.000 0.195 81 E C 0.326 176.868 176.600 -0.098 0.000 0.991 81 E CA 1.504 57.758 56.400 -0.244 0.000 0.810 81 E CB 0.107 29.651 29.700 -0.260 0.000 0.742 81 E HN 0.498 nan 8.360 nan 0.000 0.466 82 N N -0.330 118.417 118.700 0.078 0.000 2.320 82 N HA 0.128 6.484 4.740 2.694 0.000 0.237 82 N C -1.406 174.101 175.510 -0.005 0.000 1.129 82 N CA -0.150 52.918 53.050 0.031 0.000 0.854 82 N CB 1.203 39.693 38.487 0.005 0.000 1.083 82 N HN -0.149 nan 8.380 nan 0.000 0.504 83 V N 0.900 120.808 119.914 -0.011 0.000 2.808 83 V HA 0.253 5.989 4.120 2.694 0.000 0.308 83 V C -0.068 176.000 176.094 -0.044 0.000 1.099 83 V CA -1.198 61.073 62.300 -0.049 0.000 0.920 83 V CB 2.207 33.994 31.823 -0.061 0.000 1.014 83 V HN 0.030 nan 8.190 nan 0.000 0.425 84 I N 3.646 124.184 120.570 -0.053 0.000 3.089 84 I HA 0.258 6.044 4.170 2.694 0.000 0.321 84 I C 0.850 176.954 176.117 -0.021 0.000 1.222 84 I CA 1.245 62.515 61.300 -0.050 0.000 1.452 84 I CB 0.087 38.027 38.000 -0.100 0.000 1.321 84 I HN 0.798 nan 8.210 nan 0.000 0.539 85 G N 7.345 116.152 108.800 0.011 0.000 2.432 85 G HA2 0.509 6.085 3.960 2.694 0.000 0.331 85 G HA3 0.509 6.085 3.960 2.694 0.000 0.331 85 G C -1.121 173.794 174.900 0.024 0.000 1.170 85 G CA -0.887 44.230 45.100 0.028 0.000 0.943 85 G HN 0.659 nan 8.290 nan 0.000 0.483 86 L N 2.032 123.289 121.223 0.057 0.000 2.260 86 L HA 0.194 6.150 4.340 2.694 0.000 0.289 86 L C 0.627 177.582 176.870 0.142 0.000 1.057 86 L CA -0.785 54.084 54.840 0.049 0.000 0.811 86 L CB 1.452 43.556 42.059 0.074 0.000 1.184 86 L HN 0.408 nan 8.230 nan 0.000 0.429 87 L N 2.850 124.098 121.223 0.042 0.000 2.202 87 L HA 0.224 6.180 4.340 2.694 0.000 0.205 87 L C 0.317 177.323 176.870 0.227 0.000 1.083 87 L CA 1.166 56.062 54.840 0.094 0.000 0.790 87 L CB -0.336 41.685 42.059 -0.063 0.000 0.942 87 L HN 0.588 nan 8.230 nan 0.000 0.452 88 D N -2.616 117.782 120.400 -0.002 0.000 2.623 88 D HA 0.434 6.690 4.640 2.694 0.000 0.241 88 D C -1.567 174.454 176.300 -0.465 0.000 1.241 88 D CA -0.225 53.698 54.000 -0.128 0.000 0.788 88 D CB 2.341 43.269 40.800 0.213 0.000 1.413 88 D HN -0.278 nan 8.370 nan 0.000 0.429 89 V N 3.019 122.579 119.914 -0.589 0.000 2.808 89 V HA 0.914 6.650 4.120 2.694 0.000 0.308 89 V C -1.706 174.357 176.094 -0.051 0.000 1.099 89 V CA -0.463 61.597 62.300 -0.400 0.000 0.920 89 V CB 1.216 32.744 31.823 -0.492 0.000 1.014 89 V HN 0.541 nan 8.190 nan 0.000 0.425 90 F N 2.515 122.504 119.950 0.065 0.000 2.686 90 F HA 0.914 7.003 4.527 2.602 0.000 0.311 90 F C -0.793 175.209 175.800 0.336 0.000 1.128 90 F CA -0.618 57.496 58.000 0.188 0.000 0.946 90 F CB 1.687 40.816 39.000 0.215 0.000 1.336 90 F HN 0.593 nan 8.300 nan 0.000 0.457 91 T N 0.875 115.830 114.554 0.669 0.000 2.933 91 T HA 0.513 6.479 4.350 2.694 0.000 0.305 91 T C -2.494 172.383 174.700 0.295 0.000 1.092 91 T CA -1.773 60.684 62.100 0.595 0.000 1.008 91 T CB 1.931 71.169 68.868 0.618 0.000 1.102 91 T HN 0.471 nan 8.240 nan 0.000 0.469 92 P HA 0.173 nan 4.420 nan 0.000 0.225 92 P C 0.116 177.274 177.300 -0.236 0.000 1.148 92 P CA 0.259 63.037 63.100 -0.537 0.000 0.779 92 P CB -0.062 31.517 31.700 -0.201 0.000 0.780 93 A N 0.174 123.030 122.820 0.060 0.000 2.477 93 A HA 0.093 6.029 4.320 2.694 0.000 0.246 93 A C 1.194 178.826 177.584 0.079 0.000 1.078 93 A CA 0.058 52.162 52.037 0.112 0.000 0.770 93 A CB 0.012 19.185 19.000 0.288 0.000 1.011 93 A HN 0.038 nan 8.150 nan 0.000 0.494 94 R N 0.424 120.948 120.500 0.041 0.000 2.290 94 R HA 0.124 6.080 4.340 2.694 0.000 0.197 94 R C 0.301 176.651 176.300 0.083 0.000 0.913 94 R CA 0.920 57.049 56.100 0.050 0.000 1.040 94 R CB 0.198 30.507 30.300 0.015 0.000 0.992 94 R HN 0.870 nan 8.270 nan 0.000 0.500 95 S N -1.679 114.044 115.700 0.038 0.000 2.625 95 S HA 0.157 6.243 4.470 2.694 0.000 0.271 95 S C 0.262 174.656 174.600 -0.344 0.000 1.161 95 S CA -0.933 57.235 58.200 -0.053 0.000 0.820 95 S CB 1.066 64.236 63.200 -0.050 0.000 1.137 95 S HN -0.013 nan 8.310 nan 0.000 0.470 96 L N 1.350 122.183 121.223 -0.650 0.000 2.083 96 L HA 0.046 6.002 4.340 2.694 0.000 0.209 96 L C 2.389 179.059 176.870 -0.333 0.000 1.083 96 L CA 2.164 56.487 54.840 -0.862 0.000 0.752 96 L CB -1.042 40.621 42.059 -0.660 0.000 0.899 96 L HN 0.846 nan 8.230 nan 0.000 0.433 97 E N -0.525 119.552 120.200 -0.205 0.000 2.268 97 E HA -0.232 5.734 4.350 2.694 0.000 0.195 97 E C 1.744 178.301 176.600 -0.071 0.000 0.995 97 E CA 1.172 57.503 56.400 -0.114 0.000 0.836 97 E CB -0.518 29.133 29.700 -0.081 0.000 0.763 97 E HN 0.691 nan 8.360 nan 0.000 0.491 98 E N -0.264 119.902 120.200 -0.056 0.000 2.447 98 E HA 0.019 5.985 4.350 2.694 0.000 0.195 98 E C -0.341 176.305 176.600 0.077 0.000 1.028 98 E CA -0.415 55.987 56.400 0.004 0.000 0.876 98 E CB 0.090 29.798 29.700 0.014 0.000 0.885 98 E HN 0.060 nan 8.360 nan 0.000 0.500 99 F N 1.712 121.574 119.950 -0.148 0.000 2.494 99 F HA 0.103 6.242 4.527 2.686 0.000 0.369 99 F C 0.746 176.544 175.800 -0.003 0.000 1.098 99 F CA 0.218 58.173 58.000 -0.075 0.000 1.154 99 F CB 0.187 39.057 39.000 -0.217 0.000 1.103 99 F HN -0.170 nan 8.300 nan 0.000 0.549 100 N N 3.208 121.831 118.700 -0.128 0.000 2.036 100 N HA 0.035 6.391 4.740 2.694 0.000 0.228 100 N C -1.255 174.199 175.510 -0.093 0.000 1.368 100 N CA 0.070 53.061 53.050 -0.098 0.000 0.846 100 N CB 0.705 39.186 38.487 -0.010 0.000 1.145 100 N HN 0.522 nan 8.380 nan 0.000 0.502 101 D N 0.383 120.734 120.400 -0.082 0.000 2.859 101 D HA 0.374 6.630 4.640 2.694 0.000 0.223 101 D C -0.856 175.486 176.300 0.070 0.000 1.218 101 D CA -0.206 53.740 54.000 -0.091 0.000 0.850 101 D CB 3.436 44.215 40.800 -0.036 0.000 1.656 101 D HN -0.324 nan 8.370 nan 0.000 0.484 102 V N 2.136 121.952 119.914 -0.165 0.000 2.638 102 V HA 0.457 6.193 4.120 2.694 0.000 0.306 102 V C -1.321 174.553 176.094 -0.366 0.000 1.052 102 V CA -0.683 61.592 62.300 -0.042 0.000 0.885 102 V CB 1.640 33.444 31.823 -0.031 0.000 0.999 102 V HN 0.421 nan 8.190 nan 0.000 0.424 103 Y N 4.355 124.406 120.300 -0.415 0.000 2.391 103 Y HA 0.734 6.791 4.550 2.512 0.000 0.341 103 Y C -0.282 175.238 175.900 -0.633 0.000 0.965 103 Y CA -0.830 56.892 58.100 -0.630 0.000 1.067 103 Y CB 1.884 39.667 38.460 -1.128 0.000 1.199 103 Y HN 0.431 nan 8.280 nan 0.000 0.450 104 L N 4.081 125.136 121.223 -0.280 0.000 2.322 104 L HA 0.807 6.763 4.340 2.694 0.000 0.281 104 L C -0.901 175.851 176.870 -0.198 0.000 1.014 104 L CA -1.074 53.615 54.840 -0.252 0.000 0.815 104 L CB 1.606 43.546 42.059 -0.198 0.000 1.247 104 L HN 0.299 nan 8.230 nan 0.000 0.421 105 V N 1.166 120.959 119.914 -0.203 0.000 2.495 105 V HA 0.768 6.504 4.120 2.694 0.000 0.298 105 V C 0.132 176.147 176.094 -0.131 0.000 1.031 105 V CA -0.383 61.818 62.300 -0.164 0.000 0.871 105 V CB 1.847 33.557 31.823 -0.189 0.000 0.988 105 V HN 0.948 nan 8.190 nan 0.000 0.432 106 T N -0.131 114.354 114.554 -0.115 0.000 2.812 106 T HA 0.491 6.458 4.350 2.694 0.000 0.294 106 T C -0.455 174.167 174.700 -0.130 0.000 1.159 106 T CA -0.824 61.204 62.100 -0.119 0.000 1.008 106 T CB 1.411 70.239 68.868 -0.066 0.000 1.289 106 T HN 0.570 nan 8.240 nan 0.000 0.514 107 H N 0.456 119.530 119.070 0.007 0.000 2.972 107 H HA 0.168 6.343 4.556 2.698 0.000 0.343 107 H C 0.065 175.412 175.328 0.032 0.000 1.054 107 H CA -0.212 55.849 56.048 0.020 0.000 1.412 107 H CB 0.549 30.320 29.762 0.016 0.000 1.385 107 H HN 0.457 nan 8.280 nan 0.000 0.600 108 L N 3.877 125.203 121.223 0.172 0.000 2.410 108 L HA 0.096 6.052 4.340 2.694 0.000 0.273 108 L C -0.005 176.962 176.870 0.160 0.000 1.144 108 L CA 0.482 55.409 54.840 0.144 0.000 0.863 108 L CB 0.092 42.228 42.059 0.127 0.000 1.140 108 L HN 0.534 nan 8.230 nan 0.000 0.463 109 M N 5.311 125.027 119.600 0.193 0.000 2.065 109 M HA 0.286 6.382 4.480 2.694 0.000 0.308 109 M C 1.175 177.619 176.300 0.239 0.000 0.939 109 M CA -0.237 55.199 55.300 0.227 0.000 0.890 109 M CB 1.328 34.086 32.600 0.263 0.000 1.383 109 M HN 0.781 nan 8.290 nan 0.000 0.381 110 G N 1.538 110.414 108.800 0.128 0.000 2.471 110 G HA2 0.195 5.772 3.960 2.694 0.000 0.219 110 G HA3 0.195 5.772 3.960 2.694 0.000 0.219 110 G C 0.475 175.373 174.900 -0.004 0.000 1.125 110 G CA 0.402 45.535 45.100 0.055 0.000 0.775 110 G HN 0.649 nan 8.290 nan 0.000 0.548 111 A N 0.632 123.467 122.820 0.025 0.000 2.343 111 A HA 0.626 6.562 4.320 2.694 0.000 0.316 111 A C -0.788 176.797 177.584 0.002 0.000 1.104 111 A CA -0.588 51.443 52.037 -0.010 0.000 0.768 111 A CB 1.431 20.442 19.000 0.018 0.000 1.213 111 A HN 0.245 nan 8.150 nan 0.000 0.456 112 D N 1.081 121.443 120.400 -0.064 0.000 2.442 112 D HA 0.351 6.607 4.640 2.694 0.000 0.254 112 D C 0.748 177.043 176.300 -0.009 0.000 1.069 112 D CA -0.743 53.242 54.000 -0.025 0.000 1.017 112 D CB 0.570 41.280 40.800 -0.149 0.000 1.172 112 D HN 0.245 nan 8.370 nan 0.000 0.561 113 L N 0.579 121.802 121.223 -0.001 0.000 2.141 113 L HA 0.015 5.971 4.340 2.694 0.000 0.209 113 L C 1.599 178.457 176.870 -0.020 0.000 1.094 113 L CA 1.719 56.549 54.840 -0.017 0.000 0.763 113 L CB -1.153 40.883 42.059 -0.037 0.000 0.908 113 L HN 0.629 nan 8.230 nan 0.000 0.437 114 N N -0.558 118.129 118.700 -0.022 0.000 2.094 114 N HA -0.266 6.090 4.740 2.694 0.000 0.191 114 N C 1.528 177.037 175.510 -0.001 0.000 1.023 114 N CA 1.693 54.741 53.050 -0.004 0.000 0.857 114 N CB -0.086 38.393 38.487 -0.012 0.000 1.013 114 N HN 0.606 nan 8.380 nan 0.000 0.426 115 N N 0.095 118.787 118.700 -0.014 0.000 2.058 115 N HA -0.136 6.220 4.740 2.694 0.000 0.191 115 N C 1.609 177.124 175.510 0.009 0.000 1.037 115 N CA 1.063 54.109 53.050 -0.006 0.000 0.848 115 N CB -0.099 38.379 38.487 -0.015 0.000 1.021 115 N HN 0.115 nan 8.380 nan 0.000 0.422 116 I N 0.868 121.445 120.570 0.012 0.000 2.185 116 I HA -0.252 5.535 4.170 2.694 0.000 0.246 116 I C 2.037 178.158 176.117 0.006 0.000 1.088 116 I CA 1.167 62.480 61.300 0.021 0.000 1.347 116 I CB -0.410 37.600 38.000 0.017 0.000 1.041 116 I HN 0.026 nan 8.210 nan 0.000 0.415 117 V N 0.368 120.279 119.914 -0.005 0.000 2.548 117 V HA -0.224 5.513 4.120 2.694 0.000 0.249 117 V C 2.786 178.887 176.094 0.012 0.000 1.055 117 V CA 1.985 64.283 62.300 -0.004 0.000 1.065 117 V CB -1.407 30.417 31.823 0.002 0.000 0.681 117 V HN 0.553 nan 8.190 nan 0.000 0.462 118 K N -0.773 119.639 120.400 0.020 0.000 2.057 118 K HA -0.218 5.719 4.320 2.694 0.000 0.206 118 K C 1.847 178.460 176.600 0.021 0.000 1.050 118 K CA 2.041 58.342 56.287 0.023 0.000 0.935 118 K CB -1.366 31.149 32.500 0.025 0.000 0.715 118 K HN 0.632 nan 8.250 nan 0.000 0.439 119 C N 0.779 120.093 119.300 0.023 0.000 2.791 119 C HA 0.287 6.363 4.460 2.694 0.000 0.270 119 C C 0.459 175.471 174.990 0.036 0.000 1.257 119 C CA -0.119 58.915 59.018 0.028 0.000 1.699 119 C CB -1.357 26.400 27.740 0.028 0.000 1.904 119 C HN 0.804 nan 8.230 nan 0.000 0.603 120 Q N 0.017 119.840 119.800 0.038 0.000 2.527 120 Q HA 0.425 6.382 4.340 2.694 0.000 0.280 120 Q C -1.318 174.707 176.000 0.041 0.000 0.977 120 Q CA -0.802 55.031 55.803 0.049 0.000 0.837 120 Q CB 1.247 30.033 28.738 0.081 0.000 1.454 120 Q HN 0.129 nan 8.270 nan 0.000 0.387 121 K N 2.069 122.496 120.400 0.045 0.000 2.227 121 K HA 0.474 6.410 4.320 2.694 0.000 0.280 121 K C -1.138 175.501 176.600 0.066 0.000 1.041 121 K CA -0.425 55.886 56.287 0.040 0.000 0.905 121 K CB 0.818 33.338 32.500 0.032 0.000 1.068 121 K HN 0.638 nan 8.250 nan 0.000 0.470 122 L N 4.196 125.449 121.223 0.051 0.000 2.349 122 L HA 0.267 6.224 4.340 2.694 0.000 0.275 122 L C 0.696 177.636 176.870 0.117 0.000 1.115 122 L CA -0.892 54.000 54.840 0.087 0.000 0.820 122 L CB 1.071 43.090 42.059 -0.067 0.000 1.135 122 L HN 0.935 nan 8.230 nan 0.000 0.445 123 T N -2.526 112.136 114.554 0.180 0.000 2.813 123 T HA -0.017 5.949 4.350 2.694 0.000 0.297 123 T C 0.727 175.527 174.700 0.166 0.000 1.036 123 T CA -0.508 61.681 62.100 0.148 0.000 1.044 123 T CB 1.213 70.158 68.868 0.130 0.000 0.993 123 T HN 0.657 nan 8.240 nan 0.000 0.535 124 D N -0.225 120.261 120.400 0.142 0.000 2.144 124 D HA -0.123 6.133 4.640 2.694 0.000 0.200 124 D C 1.679 178.085 176.300 0.177 0.000 0.978 124 D CA 1.264 55.365 54.000 0.170 0.000 0.833 124 D CB -0.321 40.573 40.800 0.157 0.000 0.961 124 D HN 0.797 nan 8.370 nan 0.000 0.470 125 D N -1.578 118.917 120.400 0.157 0.000 2.117 125 D HA -0.187 6.069 4.640 2.694 0.000 0.197 125 D C 1.938 178.392 176.300 0.257 0.000 0.987 125 D CA 1.139 55.245 54.000 0.176 0.000 0.829 125 D CB -0.136 40.734 40.800 0.117 0.000 0.961 125 D HN 0.404 nan 8.370 nan 0.000 0.460 126 H N -0.994 118.152 119.070 0.128 0.000 2.319 126 H HA -0.119 6.053 4.556 2.693 0.000 0.299 126 H C 2.035 177.454 175.328 0.151 0.000 1.092 126 H CA 1.431 57.566 56.048 0.144 0.000 1.302 126 H CB 0.194 30.020 29.762 0.106 0.000 1.373 126 H HN 0.049 nan 8.280 nan 0.000 0.497 127 V N 0.950 120.986 119.914 0.204 0.000 2.255 127 V HA -0.312 5.425 4.120 2.694 0.000 0.247 127 V C 2.356 178.596 176.094 0.244 0.000 1.051 127 V CA 2.060 64.460 62.300 0.167 0.000 1.018 127 V CB -0.787 31.151 31.823 0.190 0.000 0.641 127 V HN 0.501 nan 8.190 nan 0.000 0.445 128 Q N -0.970 118.957 119.800 0.213 0.000 2.047 128 Q HA -0.292 5.664 4.340 2.694 0.000 0.211 128 Q C 2.182 178.286 176.000 0.174 0.000 1.005 128 Q CA 2.585 58.462 55.803 0.124 0.000 0.866 128 Q CB -0.409 28.340 28.738 0.019 0.000 0.938 128 Q HN 0.612 nan 8.270 nan 0.000 0.414 129 F N 0.787 120.628 119.950 -0.181 0.000 2.102 129 F HA -0.168 5.975 4.527 2.694 0.000 0.298 129 F C 1.826 177.543 175.800 -0.139 0.000 1.105 129 F CA 1.293 59.022 58.000 -0.451 0.000 1.239 129 F CB -0.404 38.429 39.000 -0.278 0.000 0.991 129 F HN -0.002 nan 8.300 nan 0.000 0.474 130 L N -0.515 120.689 121.223 -0.032 0.000 1.994 130 L HA -0.250 5.706 4.340 2.694 0.000 0.208 130 L C 2.466 179.264 176.870 -0.121 0.000 1.071 130 L CA 0.808 55.563 54.840 -0.141 0.000 0.745 130 L CB -0.749 41.274 42.059 -0.060 0.000 0.892 130 L HN 0.080 nan 8.230 nan 0.000 0.431 131 I N -0.872 119.714 120.570 0.026 0.000 2.226 131 I HA -0.311 5.475 4.170 2.694 0.000 0.245 131 I C 2.500 178.541 176.117 -0.127 0.000 1.100 131 I CA 1.507 62.845 61.300 0.063 0.000 1.374 131 I CB -1.283 36.908 38.000 0.317 0.000 1.057 131 I HN 0.249 nan 8.210 nan 0.000 0.413 132 Y N 2.196 122.297 120.300 -0.331 0.000 2.114 132 Y HA -0.309 5.858 4.550 2.694 0.000 0.282 132 Y C 2.721 178.349 175.900 -0.454 0.000 1.165 132 Y CA 2.064 59.722 58.100 -0.736 0.000 1.148 132 Y CB -0.373 37.748 38.460 -0.566 0.000 0.972 132 Y HN 0.261 nan 8.280 nan 0.000 0.504 133 Q N -0.227 119.302 119.800 -0.451 0.000 2.119 133 Q HA -0.127 5.829 4.340 2.694 0.000 0.201 133 Q C 2.324 178.107 176.000 -0.362 0.000 0.972 133 Q CA 1.831 57.372 55.803 -0.438 0.000 0.847 133 Q CB -0.146 28.325 28.738 -0.444 0.000 0.903 133 Q HN 0.570 nan 8.270 nan 0.000 0.433 134 I N 0.571 120.957 120.570 -0.306 0.000 2.179 134 I HA -0.311 5.475 4.170 2.694 0.000 0.242 134 I C 2.105 178.049 176.117 -0.289 0.000 1.088 134 I CA 1.233 62.382 61.300 -0.251 0.000 1.357 134 I CB -0.267 37.620 38.000 -0.189 0.000 1.051 134 I HN 0.184 nan 8.210 nan 0.000 0.409 135 L N 0.107 121.125 121.223 -0.341 0.000 2.131 135 L HA -0.187 5.769 4.340 2.694 0.000 0.210 135 L C 2.748 179.400 176.870 -0.363 0.000 1.092 135 L CA 1.133 55.774 54.840 -0.332 0.000 0.759 135 L CB -0.528 41.328 42.059 -0.338 0.000 0.903 135 L HN 0.203 nan 8.230 nan 0.000 0.435 136 R N 0.231 120.441 120.500 -0.484 0.000 2.073 136 R HA -0.141 5.815 4.340 2.694 0.000 0.234 136 R C 2.302 178.449 176.300 -0.254 0.000 1.134 136 R CA 1.568 57.457 56.100 -0.351 0.000 0.952 136 R CB -0.551 29.497 30.300 -0.421 0.000 0.850 136 R HN 0.366 nan 8.270 nan 0.000 0.433 137 G N 0.968 109.602 108.800 -0.276 0.000 2.418 137 G HA2 -0.243 5.333 3.960 2.694 0.000 0.217 137 G HA3 -0.243 5.333 3.960 2.694 0.000 0.217 137 G C 1.462 176.175 174.900 -0.311 0.000 1.158 137 G CA 0.496 45.368 45.100 -0.380 0.000 0.771 137 G HN 0.237 nan 8.290 nan 0.000 0.545 138 L N 0.078 121.119 121.223 -0.303 0.000 2.027 138 L HA -0.033 5.923 4.340 2.694 0.000 0.206 138 L C 2.878 179.505 176.870 -0.404 0.000 1.074 138 L CA 1.719 56.314 54.840 -0.408 0.000 0.745 138 L CB -0.384 41.396 42.059 -0.465 0.000 0.898 138 L HN 0.304 nan 8.230 nan 0.000 0.433 139 K N -0.412 119.836 120.400 -0.254 0.000 2.052 139 K HA -0.332 5.604 4.320 2.694 0.000 0.215 139 K C 2.219 178.783 176.600 -0.060 0.000 1.053 139 K CA 2.419 58.642 56.287 -0.107 0.000 0.934 139 K CB -0.549 31.914 32.500 -0.061 0.000 0.717 139 K HN 0.213 nan 8.250 nan 0.000 0.450 140 Y N 1.099 121.244 120.300 -0.257 0.000 2.128 140 Y HA -0.215 5.951 4.550 2.693 0.000 0.284 140 Y C 1.942 177.750 175.900 -0.153 0.000 1.154 140 Y CA 2.047 59.995 58.100 -0.252 0.000 1.149 140 Y CB -0.138 37.953 38.460 -0.614 0.000 0.976 140 Y HN 0.072 nan 8.280 nan 0.000 0.505 141 I N -0.549 119.986 120.570 -0.058 0.000 2.226 141 I HA -0.371 5.415 4.170 2.694 0.000 0.245 141 I C 2.263 178.396 176.117 0.027 0.000 1.100 141 I CA 1.859 63.135 61.300 -0.040 0.000 1.374 141 I CB -0.601 37.403 38.000 0.005 0.000 1.057 141 I HN 0.357 nan 8.210 nan 0.000 0.413 142 H N -0.121 118.913 119.070 -0.059 0.000 2.389 142 H HA -0.127 6.045 4.556 2.693 0.000 0.299 142 H C 2.505 177.802 175.328 -0.051 0.000 1.081 142 H CA 1.200 57.228 56.048 -0.035 0.000 1.345 142 H CB 0.050 29.804 29.762 -0.014 0.000 1.393 142 H HN 0.384 nan 8.280 nan 0.000 0.520 143 S N 0.674 116.396 115.700 0.036 0.000 2.465 143 S HA -0.084 6.002 4.470 2.694 0.000 0.241 143 S C 1.934 176.508 174.600 -0.044 0.000 1.000 143 S CA 0.740 58.925 58.200 -0.024 0.000 0.964 143 S CB -0.021 63.140 63.200 -0.065 0.000 0.763 143 S HN 0.413 nan 8.310 nan 0.000 0.512 144 A N 0.803 123.581 122.820 -0.070 0.000 2.379 144 A HA 0.303 6.239 4.320 2.694 0.000 0.236 144 A C 0.412 178.036 177.584 0.067 0.000 1.272 144 A CA 0.081 52.111 52.037 -0.012 0.000 0.886 144 A CB -0.301 18.637 19.000 -0.103 0.000 0.962 144 A HN 0.349 nan 8.150 nan 0.000 0.504 145 D N -0.573 119.852 120.400 0.042 0.000 2.723 145 D HA -0.155 6.101 4.640 2.694 0.000 0.236 145 D C -0.425 175.910 176.300 0.059 0.000 1.138 145 D CA 1.081 55.105 54.000 0.039 0.000 0.676 145 D CB -1.178 39.640 40.800 0.030 0.000 1.069 145 D HN 0.558 nan 8.370 nan 0.000 0.430 146 I N 0.687 121.299 120.570 0.070 0.000 2.404 146 I HA 0.376 6.163 4.170 2.694 0.000 0.293 146 I C 0.770 176.970 176.117 0.138 0.000 0.992 146 I CA -0.748 60.599 61.300 0.079 0.000 1.149 146 I CB 1.676 39.693 38.000 0.028 0.000 1.315 146 I HN -0.145 nan 8.210 nan 0.000 0.446 147 I N 4.760 125.398 120.570 0.113 0.000 2.354 147 I HA 0.204 5.990 4.170 2.694 0.000 0.292 147 I C 0.910 177.140 176.117 0.189 0.000 0.989 147 I CA -0.442 60.958 61.300 0.166 0.000 1.188 147 I CB 1.656 39.733 38.000 0.128 0.000 1.342 147 I HN 0.700 nan 8.210 nan 0.000 0.457 148 H N 6.314 125.468 119.070 0.139 0.000 2.333 148 H HA -0.003 6.169 4.556 2.693 0.000 0.302 148 H C 1.128 176.502 175.328 0.076 0.000 1.075 148 H CA 1.950 58.045 56.048 0.077 0.000 1.348 148 H CB 0.300 30.091 29.762 0.048 0.000 1.393 148 H HN 0.621 nan 8.280 nan 0.000 0.509 149 R N -1.736 118.952 120.500 0.313 0.000 3.746 149 R HA -0.188 5.768 4.340 2.694 0.000 0.465 149 R C -0.302 176.135 176.300 0.229 0.000 0.725 149 R CA 1.327 57.554 56.100 0.211 0.000 1.545 149 R CB -1.652 28.752 30.300 0.173 0.000 2.197 149 R HN 0.418 nan 8.270 nan 0.000 0.438 150 D N 0.516 121.182 120.400 0.444 0.000 2.895 150 D HA 0.245 6.501 4.640 2.694 0.000 0.350 150 D C -0.570 175.863 176.300 0.222 0.000 1.389 150 D CA -0.194 53.994 54.000 0.313 0.000 0.812 150 D CB 0.339 41.270 40.800 0.219 0.000 1.164 150 D HN 0.112 nan 8.370 nan 0.000 0.455 151 L N 2.077 123.288 121.223 -0.020 0.000 2.477 151 L HA 0.157 6.113 4.340 2.694 0.000 0.272 151 L C 0.485 177.247 176.870 -0.181 0.000 1.157 151 L CA 0.676 55.345 54.840 -0.285 0.000 0.889 151 L CB 0.112 42.002 42.059 -0.283 0.000 1.158 151 L HN 0.147 nan 8.230 nan 0.000 0.473 152 K N 2.581 122.810 120.400 -0.286 0.000 2.607 152 K HA 0.410 6.346 4.320 2.694 0.000 0.287 152 K C -2.759 173.603 176.600 -0.397 0.000 0.996 152 K CA -1.593 54.336 56.287 -0.597 0.000 0.876 152 K CB 1.246 33.441 32.500 -0.509 0.000 1.496 152 K HN -0.109 nan 8.250 nan 0.000 0.415 153 P HA -0.221 nan 4.420 nan 0.000 0.218 153 P C 0.942 178.193 177.300 -0.082 0.000 1.146 153 P CA 1.661 64.650 63.100 -0.185 0.000 0.813 153 P CB 0.087 31.715 31.700 -0.120 0.000 0.778 154 S N -2.534 113.124 115.700 -0.071 0.000 2.603 154 S HA 0.046 6.133 4.470 2.694 0.000 0.220 154 S C 1.207 175.910 174.600 0.173 0.000 0.967 154 S CA 0.351 58.546 58.200 -0.009 0.000 0.920 154 S CB -1.122 62.057 63.200 -0.035 0.000 0.773 154 S HN 0.210 nan 8.310 nan 0.000 0.529 155 N N 0.485 119.281 118.700 0.161 0.000 2.214 155 N HA 0.368 6.724 4.740 2.694 0.000 0.214 155 N C -1.086 174.513 175.510 0.147 0.000 1.132 155 N CA -0.093 53.109 53.050 0.253 0.000 0.856 155 N CB 0.460 39.037 38.487 0.150 0.000 1.020 155 N HN 0.323 nan 8.380 nan 0.000 0.509 156 L N 1.324 122.634 121.223 0.146 0.000 2.342 156 L HA 0.589 6.545 4.340 2.694 0.000 0.276 156 L C -0.307 176.664 176.870 0.169 0.000 0.997 156 L CA -0.812 54.068 54.840 0.066 0.000 0.838 156 L CB 1.560 43.599 42.059 -0.033 0.000 1.224 156 L HN -0.052 nan 8.230 nan 0.000 0.416 157 A N 3.901 126.833 122.820 0.186 0.000 2.354 157 A HA 0.735 6.671 4.320 2.694 0.000 0.269 157 A C -0.307 177.329 177.584 0.086 0.000 1.109 157 A CA -0.308 51.864 52.037 0.225 0.000 0.800 157 A CB 0.854 19.986 19.000 0.221 0.000 1.045 157 A HN 0.436 nan 8.150 nan 0.000 0.489 158 V N 3.729 123.690 119.914 0.079 0.000 2.623 158 V HA 0.309 6.045 4.120 2.694 0.000 0.304 158 V C -0.299 175.830 176.094 0.060 0.000 1.054 158 V CA -1.009 61.319 62.300 0.046 0.000 0.882 158 V CB 1.523 33.372 31.823 0.042 0.000 1.002 158 V HN 1.107 nan 8.190 nan 0.000 0.424 159 N N 2.916 121.647 118.700 0.052 0.000 2.476 159 N HA 0.243 6.599 4.740 2.694 0.000 0.287 159 N C 0.732 176.280 175.510 0.064 0.000 1.262 159 N CA -0.513 52.570 53.050 0.054 0.000 0.980 159 N CB 0.526 39.035 38.487 0.036 0.000 1.163 159 N HN 0.594 nan 8.380 nan 0.000 0.592 160 E N -1.243 118.989 120.200 0.054 0.000 2.204 160 E HA -0.121 5.846 4.350 2.694 0.000 0.195 160 E C -0.055 176.578 176.600 0.054 0.000 0.990 160 E CA 1.347 57.778 56.400 0.050 0.000 0.821 160 E CB -0.237 29.486 29.700 0.038 0.000 0.750 160 E HN 0.545 nan 8.360 nan 0.000 0.477 161 D N -0.425 120.014 120.400 0.064 0.000 2.325 161 D HA 0.097 6.353 4.640 2.694 0.000 0.225 161 D C -0.066 176.331 176.300 0.162 0.000 1.096 161 D CA 0.120 54.169 54.000 0.083 0.000 0.844 161 D CB 0.078 40.921 40.800 0.073 0.000 0.925 161 D HN 0.166 nan 8.370 nan 0.000 0.513 162 C N 0.856 120.253 119.300 0.161 0.000 4.392 162 C HA -0.172 5.904 4.460 2.694 0.000 0.280 162 C C 0.536 175.607 174.990 0.135 0.000 1.381 162 C CA -0.272 58.885 59.018 0.232 0.000 1.871 162 C CB -2.637 25.327 27.740 0.374 0.000 1.323 162 C HN 0.375 nan 8.230 nan 0.000 0.772 163 E N 0.077 120.325 120.200 0.080 0.000 2.229 163 E HA 0.561 6.527 4.350 2.694 0.000 0.283 163 E C -0.115 176.432 176.600 -0.088 0.000 1.030 163 E CA -0.176 56.199 56.400 -0.041 0.000 0.836 163 E CB 1.161 30.874 29.700 0.021 0.000 1.068 163 E HN 0.568 nan 8.360 nan 0.000 0.401 164 L N 3.109 124.226 121.223 -0.177 0.000 2.334 164 L HA 0.484 6.440 4.340 2.694 0.000 0.276 164 L C -1.027 175.774 176.870 -0.114 0.000 1.014 164 L CA -0.532 54.226 54.840 -0.136 0.000 0.815 164 L CB 0.889 42.834 42.059 -0.190 0.000 1.268 164 L HN 0.381 nan 8.230 nan 0.000 0.428 165 K N 5.554 125.909 120.400 -0.074 0.000 2.427 165 K HA 0.516 6.452 4.320 2.694 0.000 0.252 165 K C -1.226 175.330 176.600 -0.074 0.000 0.931 165 K CA -0.656 55.589 56.287 -0.070 0.000 0.793 165 K CB 2.394 34.861 32.500 -0.054 0.000 1.211 165 K HN 0.535 nan 8.250 nan 0.000 0.426 166 I N 5.488 126.009 120.570 -0.082 0.000 2.441 166 I HA 0.265 6.051 4.170 2.694 0.000 0.287 166 I C 0.222 176.303 176.117 -0.061 0.000 1.049 166 I CA -0.319 60.937 61.300 -0.073 0.000 1.381 166 I CB 0.288 38.243 38.000 -0.075 0.000 1.409 166 I HN 0.508 nan 8.210 nan 0.000 0.523 167 L N 3.037 124.223 121.223 -0.062 0.000 2.441 167 L HA 0.737 6.693 4.340 2.694 0.000 0.240 167 L C -1.232 175.627 176.870 -0.019 0.000 1.145 167 L CA -0.884 53.885 54.840 -0.119 0.000 1.025 167 L CB 1.555 43.406 42.059 -0.347 0.000 1.585 167 L HN 0.275 nan 8.230 nan 0.000 0.410 168 D N -0.643 119.670 120.400 -0.146 0.000 2.389 168 D HA 0.341 6.597 4.640 2.694 0.000 0.256 168 D C -0.241 176.014 176.300 -0.076 0.000 1.239 168 D CA -0.301 53.658 54.000 -0.069 0.000 0.925 168 D CB 1.087 41.808 40.800 -0.132 0.000 1.145 168 D HN 0.499 nan 8.370 nan 0.000 0.542 169 F N 1.296 121.263 119.950 0.028 0.000 2.604 169 F HA 0.150 6.289 4.527 2.686 0.000 0.298 169 F C 2.039 177.861 175.800 0.037 0.000 1.131 169 F CA 0.283 58.298 58.000 0.025 0.000 1.457 169 F CB 0.033 39.046 39.000 0.021 0.000 1.095 169 F HN 0.318 nan 8.300 nan 0.000 0.574 170 G N 0.251 109.178 108.800 0.212 0.000 2.432 170 G HA2 0.301 5.878 3.960 2.694 0.000 0.239 170 G HA3 0.301 5.878 3.960 2.694 0.000 0.239 170 G C 0.370 175.409 174.900 0.231 0.000 1.291 170 G CA -0.246 44.971 45.100 0.194 0.000 0.863 170 G HN 0.350 nan 8.290 nan 0.000 0.560 171 L N 1.019 122.371 121.223 0.215 0.000 3.217 171 L HA 0.495 6.451 4.340 2.694 0.000 0.288 171 L C 0.880 177.747 176.870 -0.005 0.000 1.202 171 L CA 0.260 55.226 54.840 0.210 0.000 1.027 171 L CB 0.097 42.225 42.059 0.116 0.000 1.427 171 L HN 0.724 nan 8.230 nan 0.000 0.600 184 A N 0.632 122.862 122.820 -0.983 0.000 2.488 184 A HA 0.504 6.441 4.320 2.694 0.000 0.249 184 A C 1.508 178.868 177.584 -0.374 0.000 1.083 184 A CA 0.962 52.503 52.037 -0.826 0.000 0.768 184 A CB 0.602 18.807 19.000 -1.326 0.000 1.017 184 A HN 0.634 nan 8.150 nan 0.000 0.496 185 T N 1.369 115.856 114.554 -0.111 0.000 2.737 185 T HA -0.222 5.744 4.350 2.694 0.000 0.269 185 T C 2.050 176.836 174.700 0.143 0.000 1.040 185 T CA 2.203 64.354 62.100 0.085 0.000 1.142 185 T CB -0.284 68.629 68.868 0.075 0.000 0.861 185 T HN 0.855 nan 8.240 nan 0.000 0.456 186 R N -0.433 120.084 120.500 0.027 0.000 2.189 186 R HA -0.081 5.875 4.340 2.694 0.000 0.223 186 R C 1.852 178.272 176.300 0.200 0.000 1.092 186 R CA 1.177 57.317 56.100 0.067 0.000 0.989 186 R CB -0.570 29.765 30.300 0.059 0.000 0.876 186 R HN 0.357 nan 8.270 nan 0.000 0.457 187 W N 0.573 121.871 121.300 -0.004 0.000 2.364 187 W HA -0.102 6.176 4.660 2.696 0.000 0.281 187 W C 0.852 177.160 176.519 -0.352 0.000 1.219 187 W CA 0.582 57.789 57.345 -0.229 0.000 1.220 187 W CB -0.640 28.546 29.460 -0.457 0.000 1.127 187 W HN 0.196 nan 8.180 nan 0.000 0.556 188 Y N -1.234 119.300 120.300 0.390 0.000 2.481 188 Y HA 0.259 6.426 4.550 2.695 0.000 0.247 188 Y C 1.211 177.329 175.900 0.363 0.000 1.151 188 Y CA -0.568 57.736 58.100 0.339 0.000 1.238 188 Y CB -0.236 38.355 38.460 0.218 0.000 1.179 188 Y HN -0.358 nan 8.280 nan 0.000 0.524 189 R N 1.769 122.471 120.500 0.337 0.000 2.390 189 R HA 0.584 6.540 4.340 2.694 0.000 0.291 189 R C 0.151 176.410 176.300 -0.068 0.000 1.070 189 R CA -0.258 55.922 56.100 0.133 0.000 1.014 189 R CB 0.505 30.802 30.300 -0.005 0.000 1.007 189 R HN 0.191 nan 8.270 nan 0.000 0.466 190 A N 6.320 128.992 122.820 -0.248 0.000 2.531 190 A HA 0.150 6.086 4.320 2.694 0.000 0.236 190 A C -1.531 175.615 177.584 -0.730 0.000 1.062 190 A CA -1.105 50.459 52.037 -0.789 0.000 0.760 190 A CB 0.008 18.729 19.000 -0.465 0.000 0.995 190 A HN 0.781 nan 8.150 nan 0.000 0.501 191 P HA -0.225 nan 4.420 nan 0.000 0.218 191 P C 1.088 178.202 177.300 -0.311 0.000 1.148 191 P CA 1.674 64.433 63.100 -0.567 0.000 0.822 191 P CB 0.035 31.375 31.700 -0.601 0.000 0.784 192 E N 0.476 120.487 120.200 -0.314 0.000 2.204 192 E HA -0.119 5.847 4.350 2.694 0.000 0.194 192 E C 2.113 178.679 176.600 -0.056 0.000 0.989 192 E CA 0.820 57.162 56.400 -0.097 0.000 0.824 192 E CB -1.120 28.396 29.700 -0.307 0.000 0.756 192 E HN 0.296 nan 8.360 nan 0.000 0.477 193 I N 0.912 121.323 120.570 -0.265 0.000 2.202 193 I HA -0.238 5.549 4.170 2.694 0.000 0.242 193 I C 2.811 178.885 176.117 -0.071 0.000 1.091 193 I CA 1.271 62.415 61.300 -0.260 0.000 1.368 193 I CB -0.303 37.435 38.000 -0.437 0.000 1.058 193 I HN 0.042 nan 8.210 nan 0.000 0.410 194 M N -0.311 119.207 119.600 -0.137 0.000 2.296 194 M HA -0.154 5.942 4.480 2.694 0.000 0.265 194 M C 1.710 178.030 176.300 0.033 0.000 1.064 194 M CA 1.213 56.454 55.300 -0.098 0.000 1.109 194 M CB -0.152 32.269 32.600 -0.300 0.000 1.396 194 M HN 0.183 nan 8.290 nan 0.000 0.430 195 L N 0.535 121.781 121.223 0.037 0.000 2.610 195 L HA 0.003 5.959 4.340 2.694 0.000 0.232 195 L C 0.653 177.572 176.870 0.082 0.000 1.149 195 L CA 0.717 55.602 54.840 0.075 0.000 0.872 195 L CB -1.565 40.586 42.059 0.153 0.000 0.992 195 L HN 0.427 nan 8.230 nan 0.000 0.447 196 N N -1.008 117.763 118.700 0.119 0.000 2.727 196 N HA -0.283 6.073 4.740 2.694 0.000 0.249 196 N C -0.465 175.142 175.510 0.162 0.000 1.048 196 N CA 0.192 53.323 53.050 0.136 0.000 0.714 196 N CB -1.004 37.527 38.487 0.074 0.000 0.959 196 N HN 0.329 nan 8.380 nan 0.000 0.544 197 W N 0.435 121.762 121.300 0.045 0.000 2.469 197 W HA 0.299 6.574 4.660 2.693 0.000 0.321 197 W C 1.724 178.263 176.519 0.033 0.000 1.415 197 W CA 0.670 58.017 57.345 0.003 0.000 1.308 197 W CB -0.589 28.831 29.460 -0.065 0.000 1.368 197 W HN 0.400 nan 8.180 nan 0.000 0.546 198 M N 4.482 124.218 119.600 0.226 0.000 2.460 198 M HA -0.178 5.918 4.480 2.694 0.000 0.263 198 M C 0.886 177.286 176.300 0.166 0.000 1.071 198 M CA 2.282 57.691 55.300 0.181 0.000 1.096 198 M CB -1.709 30.975 32.600 0.140 0.000 1.408 198 M HN 0.529 nan 8.290 nan 0.000 0.463 199 H N -2.949 116.226 119.070 0.174 0.000 2.676 199 H HA 0.511 6.683 4.556 2.694 0.000 0.238 199 H C -0.265 175.073 175.328 0.015 0.000 1.276 199 H CA -0.938 55.131 56.048 0.035 0.000 0.983 199 H CB -1.558 28.253 29.762 0.080 0.000 2.000 199 H HN 0.669 nan 8.280 nan 0.000 0.584 200 Y N 0.560 120.821 120.300 -0.065 0.000 2.459 200 Y HA 0.260 6.425 4.550 2.693 0.000 0.349 200 Y C 0.082 175.930 175.900 -0.087 0.000 1.266 200 Y CA -0.783 57.222 58.100 -0.158 0.000 1.483 200 Y CB 0.489 38.864 38.460 -0.142 0.000 1.362 200 Y HN 0.476 nan 8.280 nan 0.000 0.628 201 N N -0.398 118.398 118.700 0.161 0.000 3.201 201 N HA 0.190 6.546 4.740 2.694 0.000 0.344 201 N C 0.295 175.832 175.510 0.045 0.000 1.465 201 N CA -0.631 52.458 53.050 0.065 0.000 0.731 201 N CB 0.324 38.805 38.487 -0.011 0.000 1.677 201 N HN 0.798 nan 8.380 nan 0.000 0.631 202 Q N -0.969 118.775 119.800 -0.094 0.000 2.197 202 Q HA -0.164 5.792 4.340 2.694 0.000 0.207 202 Q C 1.188 177.106 176.000 -0.137 0.000 0.984 202 Q CA 2.569 58.196 55.803 -0.295 0.000 0.869 202 Q CB -0.566 27.833 28.738 -0.566 0.000 0.906 202 Q HN 0.883 nan 8.270 nan 0.000 0.426 203 T N -1.880 112.645 114.554 -0.048 0.000 3.025 203 T HA -0.093 5.873 4.350 2.694 0.000 0.270 203 T C 1.846 176.594 174.700 0.080 0.000 1.126 203 T CA 1.002 63.122 62.100 0.033 0.000 1.105 203 T CB -0.626 68.246 68.868 0.008 0.000 0.884 203 T HN 0.277 nan 8.240 nan 0.000 0.522 204 V N 0.002 119.939 119.914 0.038 0.000 2.490 204 V HA -0.119 5.618 4.120 2.694 0.000 0.250 204 V C 2.025 178.205 176.094 0.144 0.000 1.061 204 V CA 2.006 64.320 62.300 0.023 0.000 1.064 204 V CB -0.791 30.940 31.823 -0.154 0.000 0.670 204 V HN 0.239 nan 8.190 nan 0.000 0.461 205 D N 0.348 120.856 120.400 0.179 0.000 2.224 205 D HA 0.029 6.285 4.640 2.694 0.000 0.205 205 D C 2.110 178.514 176.300 0.173 0.000 0.965 205 D CA 1.107 55.230 54.000 0.204 0.000 0.852 205 D CB -0.014 40.979 40.800 0.321 0.000 0.947 205 D HN 0.436 nan 8.370 nan 0.000 0.494 206 I N 0.055 120.743 120.570 0.197 0.000 2.439 206 I HA -0.168 5.618 4.170 2.694 0.000 0.251 206 I C 2.293 178.500 176.117 0.150 0.000 1.139 206 I CA 0.479 61.866 61.300 0.145 0.000 1.438 206 I CB -0.687 37.398 38.000 0.141 0.000 1.085 206 I HN 0.263 nan 8.210 nan 0.000 0.427 207 W N 2.160 123.492 121.300 0.054 0.000 2.338 207 W HA -0.225 6.051 4.660 2.693 0.000 0.304 207 W C 2.443 179.027 176.519 0.107 0.000 1.212 207 W CA 1.735 59.123 57.345 0.071 0.000 1.264 207 W CB -0.126 29.357 29.460 0.038 0.000 1.142 207 W HN 0.085 nan 8.180 nan 0.000 0.512 208 S N 0.695 116.565 115.700 0.284 0.000 2.368 208 S HA -0.175 5.911 4.470 2.694 0.000 0.224 208 S C 1.853 176.509 174.600 0.094 0.000 1.029 208 S CA 1.613 59.955 58.200 0.237 0.000 0.988 208 S CB -0.795 62.526 63.200 0.202 0.000 0.838 208 S HN 0.110 nan 8.310 nan 0.000 0.462 209 V N 2.022 121.954 119.914 0.029 0.000 2.287 209 V HA -0.192 5.544 4.120 2.694 0.000 0.248 209 V C 2.677 178.739 176.094 -0.054 0.000 1.053 209 V CA 1.981 64.269 62.300 -0.021 0.000 1.027 209 V CB -1.675 30.132 31.823 -0.027 0.000 0.646 209 V HN 0.586 nan 8.190 nan 0.000 0.447 210 G N -0.929 107.803 108.800 -0.112 0.000 2.476 210 G HA2 -0.317 5.259 3.960 2.694 0.000 0.218 210 G HA3 -0.317 5.259 3.960 2.694 0.000 0.218 210 G C 1.735 176.499 174.900 -0.228 0.000 1.164 210 G CA 1.510 46.483 45.100 -0.211 0.000 0.768 210 G HN 0.550 nan 8.290 nan 0.000 0.560 211 C N 0.193 119.378 119.300 -0.192 0.000 2.429 211 C HA 0.046 6.122 4.460 2.694 0.000 0.277 211 C C 2.865 177.887 174.990 0.053 0.000 1.262 211 C CA 0.579 59.548 59.018 -0.083 0.000 1.733 211 C CB -1.032 26.761 27.740 0.090 0.000 2.010 211 C HN 0.477 nan 8.230 nan 0.000 0.483 212 I N 0.472 121.118 120.570 0.127 0.000 2.252 212 I HA -0.261 5.525 4.170 2.694 0.000 0.245 212 I C 2.640 178.751 176.117 -0.011 0.000 1.102 212 I CA 1.646 62.998 61.300 0.087 0.000 1.385 212 I CB -0.427 37.572 38.000 -0.002 0.000 1.064 212 I HN 0.358 nan 8.210 nan 0.000 0.414 213 M N 0.690 120.253 119.600 -0.061 0.000 2.117 213 M HA -0.210 5.886 4.480 2.694 0.000 0.262 213 M C 2.415 178.615 176.300 -0.167 0.000 1.065 213 M CA 2.125 57.369 55.300 -0.094 0.000 1.114 213 M CB -0.125 32.410 32.600 -0.108 0.000 1.361 213 M HN 0.254 nan 8.290 nan 0.000 0.408 214 A N 0.269 122.941 122.820 -0.246 0.000 1.883 214 A HA -0.276 5.660 4.320 2.694 0.000 0.217 214 A C 1.967 179.484 177.584 -0.113 0.000 1.186 214 A CA 2.207 54.055 52.037 -0.314 0.000 0.624 214 A CB -1.063 17.742 19.000 -0.325 0.000 0.822 214 A HN 0.750 nan 8.150 nan 0.000 0.444 215 E N -0.193 119.965 120.200 -0.070 0.000 2.110 215 E HA -0.149 5.818 4.350 2.694 0.000 0.193 215 E C 1.888 178.477 176.600 -0.018 0.000 0.988 215 E CA 0.982 57.368 56.400 -0.022 0.000 0.804 215 E CB -0.215 29.511 29.700 0.042 0.000 0.745 215 E HN 0.624 nan 8.360 nan 0.000 0.458 216 L N 0.463 121.668 121.223 -0.031 0.000 2.141 216 L HA -0.160 5.796 4.340 2.694 0.000 0.209 216 L C 2.456 179.310 176.870 -0.026 0.000 1.094 216 L CA 0.771 55.590 54.840 -0.035 0.000 0.763 216 L CB -0.299 41.736 42.059 -0.039 0.000 0.908 216 L HN 0.303 nan 8.230 nan 0.000 0.437 217 L N -0.767 120.433 121.223 -0.038 0.000 2.131 217 L HA -0.117 5.839 4.340 2.694 0.000 0.206 217 L C 2.515 179.396 176.870 0.018 0.000 1.087 217 L CA 1.716 56.545 54.840 -0.018 0.000 0.767 217 L CB -0.598 41.416 42.059 -0.075 0.000 0.917 217 L HN 0.394 nan 8.230 nan 0.000 0.441 218 T N -4.984 109.585 114.554 0.024 0.000 2.990 218 T HA 0.266 6.232 4.350 2.694 0.000 0.250 218 T C 1.473 176.171 174.700 -0.004 0.000 1.041 218 T CA 0.495 62.611 62.100 0.026 0.000 1.010 218 T CB 0.838 69.728 68.868 0.036 0.000 1.003 218 T HN 0.378 nan 8.240 nan 0.000 0.499 219 G N 2.499 111.295 108.800 -0.008 0.000 2.162 219 G HA2 -0.267 5.309 3.960 2.694 0.000 0.260 219 G HA3 -0.267 5.309 3.960 2.694 0.000 0.260 219 G C 0.051 174.939 174.900 -0.020 0.000 0.976 219 G CA 0.266 45.360 45.100 -0.010 0.000 0.655 219 G HN 1.029 nan 8.290 nan 0.000 0.533 220 R N -0.926 119.551 120.500 -0.039 0.000 2.725 220 R HA 0.668 6.624 4.340 2.694 0.000 0.277 220 R C -0.200 176.035 176.300 -0.109 0.000 0.987 220 R CA -0.332 55.725 56.100 -0.072 0.000 0.901 220 R CB 0.515 30.757 30.300 -0.097 0.000 1.207 220 R HN 0.045 nan 8.270 nan 0.000 0.463 221 T N 3.225 117.687 114.554 -0.153 0.000 2.819 221 T HA -0.076 5.890 4.350 2.694 0.000 0.282 221 T C 1.245 175.741 174.700 -0.340 0.000 1.013 221 T CA -0.052 61.891 62.100 -0.262 0.000 1.159 221 T CB 0.304 68.843 68.868 -0.547 0.000 1.007 221 T HN 0.536 nan 8.240 nan 0.000 0.514 222 L N 3.243 124.233 121.223 -0.389 0.000 2.005 222 L HA 0.209 6.165 4.340 2.694 0.000 0.207 222 L C 0.567 176.989 176.870 -0.748 0.000 1.072 222 L CA 1.665 56.134 54.840 -0.619 0.000 0.744 222 L CB -0.244 41.338 42.059 -0.795 0.000 0.895 222 L HN 0.717 nan 8.230 nan 0.000 0.433 223 F N 1.251 121.047 119.950 -0.256 0.000 2.449 223 F HA 0.375 6.518 4.527 2.693 0.000 0.344 223 F C -2.034 173.503 175.800 -0.438 0.000 1.180 223 F CA -1.737 56.125 58.000 -0.231 0.000 1.209 223 F CB 0.534 39.496 39.000 -0.063 0.000 1.440 223 F HN 0.039 nan 8.300 nan 0.000 0.526 224 P HA 0.131 nan 4.420 nan 0.000 0.231 224 P C 0.532 177.606 177.300 -0.377 0.000 1.811 224 P CA 0.185 62.607 63.100 -1.130 0.000 1.051 224 P CB 0.385 31.458 31.700 -1.045 0.000 1.951 225 G N 1.451 110.246 108.800 -0.007 0.000 2.491 225 G HA2 0.197 5.773 3.960 2.694 0.000 0.242 225 G HA3 0.197 5.773 3.960 2.694 0.000 0.242 225 G C 1.160 176.262 174.900 0.336 0.000 1.266 225 G CA -0.101 45.111 45.100 0.187 0.000 0.844 225 G HN 0.350 nan 8.290 nan 0.000 0.571 226 T N -1.705 112.979 114.554 0.218 0.000 3.054 226 T HA 0.154 6.120 4.350 2.694 0.000 0.259 226 T C 0.557 175.367 174.700 0.182 0.000 1.092 226 T CA 1.036 63.264 62.100 0.213 0.000 1.121 226 T CB -0.108 68.843 68.868 0.139 0.000 0.912 226 T HN 0.697 nan 8.240 nan 0.000 0.489 227 D N -1.504 119.001 120.400 0.175 0.000 2.798 227 D HA 0.271 6.528 4.640 2.694 0.000 0.308 227 D C 0.656 177.102 176.300 0.245 0.000 1.187 227 D CA -0.957 53.153 54.000 0.182 0.000 1.033 227 D CB 0.171 41.037 40.800 0.110 0.000 1.445 227 D HN 0.021 nan 8.370 nan 0.000 0.550 228 H N -0.939 118.160 119.070 0.048 0.000 2.428 228 H HA 0.020 6.192 4.556 2.693 0.000 0.296 228 H C 1.369 176.712 175.328 0.025 0.000 1.062 228 H CA 0.549 56.618 56.048 0.034 0.000 1.350 228 H CB 0.302 30.073 29.762 0.016 0.000 1.403 228 H HN 0.238 nan 8.280 nan 0.000 0.533 229 I N 0.747 121.410 120.570 0.154 0.000 2.233 229 I HA -0.202 5.584 4.170 2.694 0.000 0.243 229 I C 2.181 178.342 176.117 0.074 0.000 1.093 229 I CA 1.121 62.478 61.300 0.095 0.000 1.380 229 I CB -0.936 37.112 38.000 0.081 0.000 1.067 229 I HN 0.212 nan 8.210 nan 0.000 0.413 230 D N 0.652 121.101 120.400 0.082 0.000 2.116 230 D HA -0.272 5.984 4.640 2.694 0.000 0.193 230 D C 2.152 178.486 176.300 0.057 0.000 0.998 230 D CA 1.497 55.539 54.000 0.070 0.000 0.836 230 D CB 0.066 40.917 40.800 0.085 0.000 0.951 230 D HN 0.129 nan 8.370 nan 0.000 0.449 231 Q N -0.017 119.826 119.800 0.071 0.000 2.062 231 Q HA -0.140 5.816 4.340 2.694 0.000 0.209 231 Q C 2.270 178.238 176.000 -0.054 0.000 0.996 231 Q CA 1.552 57.377 55.803 0.037 0.000 0.859 231 Q CB -0.533 28.219 28.738 0.025 0.000 0.920 231 Q HN 0.432 nan 8.270 nan 0.000 0.415 232 L N -0.039 121.154 121.223 -0.049 0.000 2.046 232 L HA -0.205 5.752 4.340 2.694 0.000 0.208 232 L C 2.378 179.211 176.870 -0.061 0.000 1.077 232 L CA 1.485 56.278 54.840 -0.079 0.000 0.747 232 L CB -0.489 41.550 42.059 -0.033 0.000 0.896 232 L HN 0.205 nan 8.230 nan 0.000 0.432 233 K N 0.250 120.642 120.400 -0.013 0.000 2.044 233 K HA -0.204 5.732 4.320 2.694 0.000 0.210 233 K C 2.084 178.676 176.600 -0.012 0.000 1.049 233 K CA 1.344 57.630 56.287 -0.001 0.000 0.927 233 K CB -0.464 32.048 32.500 0.020 0.000 0.713 233 K HN 0.293 nan 8.250 nan 0.000 0.443 234 L N 0.854 122.071 121.223 -0.009 0.000 2.083 234 L HA -0.174 5.782 4.340 2.694 0.000 0.209 234 L C 2.466 179.316 176.870 -0.034 0.000 1.083 234 L CA 1.018 55.885 54.840 0.045 0.000 0.752 234 L CB -0.445 41.690 42.059 0.127 0.000 0.899 234 L HN 0.186 nan 8.230 nan 0.000 0.433 235 I N -0.286 120.069 120.570 -0.358 0.000 2.202 235 I HA -0.310 5.477 4.170 2.694 0.000 0.242 235 I C 2.369 178.395 176.117 -0.152 0.000 1.091 235 I CA 1.312 62.235 61.300 -0.627 0.000 1.368 235 I CB -0.191 37.496 38.000 -0.522 0.000 1.058 235 I HN 0.208 nan 8.210 nan 0.000 0.410 236 L N 0.129 121.309 121.223 -0.072 0.000 2.201 236 L HA -0.136 5.820 4.340 2.694 0.000 0.212 236 L C 2.661 179.555 176.870 0.040 0.000 1.105 236 L CA 1.029 55.872 54.840 0.004 0.000 0.775 236 L CB -0.558 41.502 42.059 0.001 0.000 0.913 236 L HN 0.209 nan 8.230 nan 0.000 0.440 237 R N -0.316 120.208 120.500 0.040 0.000 2.096 237 R HA -0.170 5.786 4.340 2.694 0.000 0.235 237 R C 2.145 178.490 176.300 0.075 0.000 1.127 237 R CA 1.115 57.245 56.100 0.050 0.000 0.968 237 R CB -0.316 30.010 30.300 0.043 0.000 0.861 237 R HN 0.183 nan 8.270 nan 0.000 0.440 238 L N 0.436 121.738 121.223 0.133 0.000 2.034 238 L HA -0.076 5.880 4.340 2.694 0.000 0.203 238 L C 2.052 179.052 176.870 0.216 0.000 1.074 238 L CA 1.509 56.435 54.840 0.143 0.000 0.748 238 L CB -0.199 41.996 42.059 0.226 0.000 0.905 238 L HN 0.070 nan 8.230 nan 0.000 0.439 239 V N -2.305 117.760 119.914 0.252 0.000 3.506 239 V HA 0.547 6.283 4.120 2.694 0.000 0.263 239 V C 0.962 177.174 176.094 0.196 0.000 1.203 239 V CA 0.269 62.758 62.300 0.315 0.000 1.133 239 V CB -1.077 30.966 31.823 0.367 0.000 0.802 239 V HN 0.711 nan 8.190 nan 0.000 0.459 240 G N 0.996 109.876 108.800 0.133 0.000 2.699 240 G HA2 -0.029 5.547 3.960 2.694 0.000 0.686 240 G HA3 -0.029 5.547 3.960 2.694 0.000 0.686 240 G C -0.227 174.712 174.900 0.064 0.000 1.301 240 G CA -0.266 44.886 45.100 0.087 0.000 0.816 240 G HN 1.411 nan 8.290 nan 0.000 0.595 241 T N 0.105 114.685 114.554 0.043 0.000 2.926 241 T HA 0.543 6.510 4.350 2.694 0.000 0.307 241 T C -1.912 172.812 174.700 0.041 0.000 1.059 241 T CA -0.558 61.562 62.100 0.033 0.000 1.122 241 T CB 0.991 69.870 68.868 0.017 0.000 0.972 241 T HN 0.559 nan 8.240 nan 0.000 0.545 242 P HA 0.189 nan 4.420 nan 0.000 0.261 242 P C 0.801 178.127 177.300 0.044 0.000 1.173 242 P CA 0.219 63.349 63.100 0.049 0.000 0.760 242 P CB -0.018 31.719 31.700 0.061 0.000 0.783 243 G N 1.873 110.699 108.800 0.044 0.000 2.570 243 G HA2 0.311 5.887 3.960 2.694 0.000 0.276 243 G HA3 0.311 5.887 3.960 2.694 0.000 0.276 243 G C 1.170 176.092 174.900 0.038 0.000 1.346 243 G CA 0.056 45.178 45.100 0.037 0.000 1.034 243 G HN 0.481 nan 8.290 nan 0.000 0.512 244 A N -1.198 121.642 122.820 0.032 0.000 1.877 244 A HA -0.053 5.883 4.320 2.694 0.000 0.216 244 A C 2.098 179.705 177.584 0.038 0.000 1.186 244 A CA 2.074 54.131 52.037 0.032 0.000 0.620 244 A CB -0.613 18.403 19.000 0.026 0.000 0.822 244 A HN 0.715 nan 8.150 nan 0.000 0.443 245 E N -0.932 119.290 120.200 0.037 0.000 2.110 245 E HA -0.180 5.786 4.350 2.694 0.000 0.193 245 E C 1.890 178.522 176.600 0.052 0.000 0.988 245 E CA 1.296 57.720 56.400 0.040 0.000 0.804 245 E CB -0.118 29.602 29.700 0.033 0.000 0.745 245 E HN 0.461 nan 8.360 nan 0.000 0.458 246 L N 0.751 122.007 121.223 0.055 0.000 2.131 246 L HA -0.059 5.897 4.340 2.694 0.000 0.206 246 L C 2.064 178.995 176.870 0.101 0.000 1.087 246 L CA 1.207 56.091 54.840 0.073 0.000 0.767 246 L CB -0.397 41.698 42.059 0.059 0.000 0.917 246 L HN 0.133 nan 8.230 nan 0.000 0.441 247 L N -0.646 120.625 121.223 0.081 0.000 2.127 247 L HA -0.256 5.700 4.340 2.694 0.000 0.211 247 L C 2.495 179.412 176.870 0.078 0.000 1.089 247 L CA 1.259 56.147 54.840 0.079 0.000 0.757 247 L CB -0.415 41.678 42.059 0.056 0.000 0.899 247 L HN 0.264 nan 8.230 nan 0.000 0.434 248 K N 0.171 120.614 120.400 0.071 0.000 2.103 248 K HA -0.177 5.759 4.320 2.694 0.000 0.207 248 K C 1.813 178.467 176.600 0.091 0.000 1.048 248 K CA 1.282 57.610 56.287 0.068 0.000 0.930 248 K CB 0.038 32.572 32.500 0.056 0.000 0.716 248 K HN 0.242 nan 8.250 nan 0.000 0.444 249 K N 0.230 120.707 120.400 0.129 0.000 2.525 249 K HA 0.059 5.995 4.320 2.694 0.000 0.192 249 K C -0.064 176.686 176.600 0.251 0.000 1.029 249 K CA 0.377 56.779 56.287 0.193 0.000 1.029 249 K CB 0.192 32.818 32.500 0.211 0.000 0.814 249 K HN 0.134 nan 8.250 nan 0.000 0.503 250 I N 1.559 122.228 120.570 0.164 0.000 2.307 250 I HA -0.017 5.769 4.170 2.694 0.000 0.289 250 I C 1.205 177.335 176.117 0.021 0.000 1.021 250 I CA -0.284 61.051 61.300 0.059 0.000 1.224 250 I CB 1.723 39.743 38.000 0.032 0.000 1.376 250 I HN 0.000 nan 8.210 nan 0.000 0.470 251 S N 2.291 117.986 115.700 -0.008 0.000 2.496 251 S HA -0.027 6.059 4.470 2.694 0.000 0.224 251 S C 1.036 175.620 174.600 -0.027 0.000 0.996 251 S CA -0.207 57.988 58.200 -0.008 0.000 0.927 251 S CB 0.019 63.216 63.200 -0.005 0.000 0.774 251 S HN 0.596 nan 8.310 nan 0.000 0.524 252 S N 1.469 117.136 115.700 -0.055 0.000 2.505 252 S HA 0.179 6.265 4.470 2.694 0.000 0.276 252 S C 0.925 175.511 174.600 -0.024 0.000 1.274 252 S CA -0.395 57.774 58.200 -0.052 0.000 1.053 252 S CB 1.135 64.284 63.200 -0.086 0.000 0.919 252 S HN 0.597 nan 8.310 nan 0.000 0.490 253 E N 4.077 124.269 120.200 -0.013 0.000 2.112 253 E HA -0.104 5.862 4.350 2.694 0.000 0.190 253 E C 1.798 178.407 176.600 0.014 0.000 0.979 253 E CA 1.473 57.874 56.400 0.003 0.000 0.814 253 E CB -0.303 29.398 29.700 0.003 0.000 0.762 253 E HN 0.788 nan 8.360 nan 0.000 0.460 254 S N 0.605 116.309 115.700 0.007 0.000 2.383 254 S HA -0.052 6.034 4.470 2.694 0.000 0.227 254 S C 2.225 176.855 174.600 0.051 0.000 1.026 254 S CA 0.745 58.959 58.200 0.024 0.000 0.981 254 S CB -0.368 62.832 63.200 0.000 0.000 0.818 254 S HN 0.412 nan 8.310 nan 0.000 0.472 255 A N 2.881 125.711 122.820 0.017 0.000 1.845 255 A HA -0.078 5.858 4.320 2.694 0.000 0.215 255 A C 2.409 180.049 177.584 0.093 0.000 1.195 255 A CA 1.501 53.560 52.037 0.036 0.000 0.616 255 A CB -0.754 18.226 19.000 -0.034 0.000 0.832 255 A HN 0.524 nan 8.150 nan 0.000 0.443 256 R N -0.345 120.188 120.500 0.054 0.000 2.096 256 R HA -0.191 5.765 4.340 2.694 0.000 0.240 256 R C 2.093 178.428 176.300 0.058 0.000 1.139 256 R CA 1.963 58.096 56.100 0.054 0.000 0.952 256 R CB -0.609 29.712 30.300 0.036 0.000 0.854 256 R HN 0.721 nan 8.270 nan 0.000 0.436 257 N N -0.539 118.197 118.700 0.060 0.000 2.166 257 N HA -0.212 6.145 4.740 2.694 0.000 0.186 257 N C 1.680 177.229 175.510 0.065 0.000 1.019 257 N CA 0.967 54.047 53.050 0.051 0.000 0.856 257 N CB -0.181 38.334 38.487 0.047 0.000 0.993 257 N HN 0.232 nan 8.380 nan 0.000 0.426 258 Y N 1.785 122.081 120.300 -0.006 0.000 2.097 258 Y HA -0.218 5.948 4.550 2.694 0.000 0.282 258 Y C 2.052 177.952 175.900 -0.000 0.000 1.152 258 Y CA 1.532 59.629 58.100 -0.005 0.000 1.136 258 Y CB -0.184 38.271 38.460 -0.009 0.000 0.975 258 Y HN -0.012 nan 8.280 nan 0.000 0.498 259 I N 0.200 120.806 120.570 0.061 0.000 2.226 259 I HA -0.359 5.427 4.170 2.694 0.000 0.245 259 I C 2.359 178.432 176.117 -0.072 0.000 1.100 259 I CA 1.686 62.981 61.300 -0.009 0.000 1.374 259 I CB -0.532 37.511 38.000 0.071 0.000 1.057 259 I HN 0.325 nan 8.210 nan 0.000 0.413 260 Q N 0.142 119.919 119.800 -0.038 0.000 2.291 260 Q HA -0.167 5.790 4.340 2.694 0.000 0.206 260 Q C 2.127 178.083 176.000 -0.073 0.000 0.976 260 Q CA 1.723 57.503 55.803 -0.039 0.000 0.875 260 Q CB -0.126 28.604 28.738 -0.012 0.000 0.927 260 Q HN 0.604 nan 8.270 nan 0.000 0.450 261 S N -0.697 114.927 115.700 -0.127 0.000 2.593 261 S HA 0.132 6.218 4.470 2.694 0.000 0.217 261 S C 0.618 175.102 174.600 -0.193 0.000 0.966 261 S CA -0.332 57.781 58.200 -0.145 0.000 0.914 261 S CB -0.034 63.079 63.200 -0.145 0.000 0.776 261 S HN 0.112 nan 8.310 nan 0.000 0.523 262 L N 2.042 123.132 121.223 -0.222 0.000 2.418 262 L HA 0.315 6.272 4.340 2.694 0.000 0.265 262 L C 0.366 177.177 176.870 -0.098 0.000 1.143 262 L CA -0.717 54.011 54.840 -0.186 0.000 0.809 262 L CB 0.203 42.147 42.059 -0.193 0.000 1.124 262 L HN 0.008 nan 8.230 nan 0.000 0.456 263 T N 2.357 116.868 114.554 -0.072 0.000 2.778 263 T HA -0.020 5.946 4.350 2.694 0.000 0.282 263 T C 0.190 174.870 174.700 -0.033 0.000 0.983 263 T CA -0.388 61.687 62.100 -0.042 0.000 1.193 263 T CB -0.154 68.697 68.868 -0.030 0.000 0.938 263 T HN 0.314 nan 8.240 nan 0.000 0.523 264 Q N 3.294 123.080 119.800 -0.024 0.000 2.289 264 Q HA 0.181 6.137 4.340 2.694 0.000 0.273 264 Q C 0.003 176.002 176.000 -0.001 0.000 1.029 264 Q CA 0.207 56.003 55.803 -0.011 0.000 0.896 264 Q CB 0.489 29.223 28.738 -0.006 0.000 1.182 264 Q HN 0.512 nan 8.270 nan 0.000 0.385 265 M N 5.107 124.711 119.600 0.008 0.000 2.180 265 M HA 0.375 6.472 4.480 2.694 0.000 0.350 265 M C -2.110 174.209 176.300 0.030 0.000 1.125 265 M CA -2.682 52.629 55.300 0.018 0.000 1.031 265 M CB 0.844 33.458 32.600 0.023 0.000 1.623 265 M HN 0.237 nan 8.290 nan 0.000 0.451 266 P HA 0.191 nan 4.420 nan 0.000 0.274 266 P C -0.566 176.773 177.300 0.066 0.000 1.237 266 P CA -0.488 62.637 63.100 0.042 0.000 0.793 266 P CB 0.994 32.714 31.700 0.033 0.000 0.977 267 K N 2.062 122.510 120.400 0.079 0.000 2.412 267 K HA 0.141 6.077 4.320 2.694 0.000 0.281 267 K C 0.249 176.926 176.600 0.128 0.000 1.027 267 K CA -0.235 56.126 56.287 0.123 0.000 0.989 267 K CB 0.170 32.738 32.500 0.115 0.000 0.935 267 K HN 0.370 nan 8.250 nan 0.000 0.475 268 M N 2.899 122.603 119.600 0.174 0.000 2.250 268 M HA 0.061 6.157 4.480 2.694 0.000 0.344 268 M C 0.175 176.631 176.300 0.260 0.000 1.150 268 M CA -0.136 55.258 55.300 0.156 0.000 1.147 268 M CB 0.280 32.935 32.600 0.091 0.000 1.498 268 M HN 0.578 nan 8.290 nan 0.000 0.461 269 N N 1.017 119.826 118.700 0.181 0.000 2.420 269 N HA 0.137 6.494 4.740 2.694 0.000 0.262 269 N C 0.375 176.077 175.510 0.320 0.000 1.144 269 N CA -0.124 53.045 53.050 0.199 0.000 0.952 269 N CB 0.533 39.082 38.487 0.102 0.000 1.081 269 N HN 0.481 nan 8.380 nan 0.000 0.480 270 F N 2.190 122.185 119.950 0.075 0.000 2.216 270 F HA -0.165 5.978 4.527 2.693 0.000 0.300 270 F C 2.397 178.296 175.800 0.165 0.000 1.085 270 F CA 0.231 58.330 58.000 0.165 0.000 1.326 270 F CB 0.082 39.215 39.000 0.223 0.000 1.027 270 F HN 0.646 nan 8.300 nan 0.000 0.497 271 A N 0.362 123.350 122.820 0.281 0.000 2.019 271 A HA -0.191 5.745 4.320 2.694 0.000 0.219 271 A C 1.686 179.333 177.584 0.105 0.000 1.164 271 A CA 1.640 53.775 52.037 0.164 0.000 0.644 271 A CB -0.565 18.494 19.000 0.099 0.000 0.805 271 A HN 0.298 nan 8.150 nan 0.000 0.449 272 N N -0.563 118.187 118.700 0.084 0.000 2.494 272 N HA 0.013 6.369 4.740 2.694 0.000 0.182 272 N C 1.264 176.742 175.510 -0.053 0.000 1.076 272 N CA 1.036 54.097 53.050 0.019 0.000 0.908 272 N CB 0.201 38.698 38.487 0.018 0.000 0.967 272 N HN 0.321 nan 8.380 nan 0.000 0.449 273 V N -0.750 119.097 119.914 -0.111 0.000 2.690 273 V HA 0.165 5.901 4.120 2.694 0.000 0.240 273 V C 0.104 175.914 176.094 -0.473 0.000 1.078 273 V CA 0.524 62.594 62.300 -0.384 0.000 1.102 273 V CB -0.069 31.337 31.823 -0.695 0.000 0.800 273 V HN 0.007 nan 8.190 nan 0.000 0.479 274 F N 2.578 122.479 119.950 -0.082 0.000 2.425 274 F HA 0.449 6.592 4.527 2.694 0.000 0.354 274 F C 0.382 176.149 175.800 -0.055 0.000 1.162 274 F CA -0.443 57.503 58.000 -0.090 0.000 1.250 274 F CB -0.132 38.807 39.000 -0.102 0.000 1.579 274 F HN 0.045 nan 8.300 nan 0.000 0.589 275 I N 0.754 121.342 120.570 0.029 0.000 2.471 275 I HA 0.433 6.219 4.170 2.694 0.000 0.286 275 I C 1.157 177.295 176.117 0.035 0.000 1.079 275 I CA -0.252 61.061 61.300 0.021 0.000 1.398 275 I CB 0.320 38.311 38.000 -0.016 0.000 1.403 275 I HN 0.747 nan 8.210 nan 0.000 0.530 276 G N 3.931 112.754 108.800 0.038 0.000 2.143 276 G HA2 -0.166 5.410 3.960 2.694 0.000 0.249 276 G HA3 -0.166 5.410 3.960 2.694 0.000 0.249 276 G C 0.280 175.205 174.900 0.042 0.000 0.981 276 G CA 0.003 45.124 45.100 0.034 0.000 0.665 276 G HN 1.130 nan 8.290 nan 0.000 0.528 277 A N -0.171 122.679 122.820 0.050 0.000 2.322 277 A HA 0.636 6.572 4.320 2.694 0.000 0.269 277 A C 0.742 178.336 177.584 0.017 0.000 1.094 277 A CA 0.055 52.110 52.037 0.030 0.000 0.807 277 A CB 0.344 19.349 19.000 0.009 0.000 1.047 277 A HN 0.658 nan 8.150 nan 0.000 0.487 278 N N 1.550 120.263 118.700 0.021 0.000 2.223 278 N HA -0.042 6.314 4.740 2.694 0.000 0.271 278 N C -1.680 173.813 175.510 -0.028 0.000 1.315 278 N CA -0.893 52.176 53.050 0.033 0.000 0.835 278 N CB 0.672 39.234 38.487 0.125 0.000 1.066 278 N HN 0.208 nan 8.380 nan 0.000 0.486 279 P HA -0.163 nan 4.420 nan 0.000 0.217 279 P C 1.545 178.828 177.300 -0.028 0.000 1.148 279 P CA 1.125 64.224 63.100 -0.003 0.000 0.834 279 P CB 0.251 31.963 31.700 0.019 0.000 0.783 280 L N -1.438 119.781 121.223 -0.006 0.000 2.056 280 L HA -0.160 5.796 4.340 2.694 0.000 0.207 280 L C 2.463 179.161 176.870 -0.286 0.000 1.078 280 L CA 1.560 56.420 54.840 0.034 0.000 0.749 280 L CB -1.145 41.046 42.059 0.220 0.000 0.901 280 L HN -0.027 nan 8.230 nan 0.000 0.433 281 A N -0.178 122.242 122.820 -0.667 0.000 1.902 281 A HA -0.148 5.788 4.320 2.694 0.000 0.217 281 A C 2.320 179.574 177.584 -0.549 0.000 1.181 281 A CA 1.740 53.128 52.037 -1.082 0.000 0.623 281 A CB -0.804 17.609 19.000 -0.978 0.000 0.818 281 A HN 0.193 nan 8.150 nan 0.000 0.443 282 V N 0.621 120.352 119.914 -0.304 0.000 2.287 282 V HA -0.300 5.436 4.120 2.694 0.000 0.248 282 V C 2.354 178.376 176.094 -0.120 0.000 1.053 282 V CA 2.579 64.793 62.300 -0.145 0.000 1.027 282 V CB -0.937 30.885 31.823 -0.001 0.000 0.646 282 V HN 0.762 nan 8.190 nan 0.000 0.447 283 D N -0.369 119.966 120.400 -0.109 0.000 2.149 283 D HA -0.194 6.062 4.640 2.694 0.000 0.198 283 D C 1.925 178.134 176.300 -0.152 0.000 0.990 283 D CA 1.160 55.122 54.000 -0.063 0.000 0.839 283 D CB -0.106 40.738 40.800 0.073 0.000 0.948 283 D HN 0.283 nan 8.370 nan 0.000 0.460 284 L N 0.186 121.188 121.223 -0.369 0.000 2.056 284 L HA 0.010 5.967 4.340 2.694 0.000 0.207 284 L C 2.096 178.793 176.870 -0.288 0.000 1.078 284 L CA 1.392 55.915 54.840 -0.529 0.000 0.749 284 L CB -0.723 40.859 42.059 -0.796 0.000 0.901 284 L HN 0.214 nan 8.230 nan 0.000 0.433 285 L N -0.577 120.487 121.223 -0.266 0.000 2.013 285 L HA -0.232 5.724 4.340 2.694 0.000 0.212 285 L C 2.659 179.512 176.870 -0.028 0.000 1.073 285 L CA 1.400 56.153 54.840 -0.146 0.000 0.753 285 L CB -0.640 41.297 42.059 -0.203 0.000 0.890 285 L HN 0.343 nan 8.230 nan 0.000 0.432 286 E N 0.328 120.415 120.200 -0.188 0.000 2.130 286 E HA -0.261 5.705 4.350 2.694 0.000 0.196 286 E C 2.070 178.505 176.600 -0.275 0.000 0.998 286 E CA 1.428 57.497 56.400 -0.552 0.000 0.806 286 E CB -0.112 29.291 29.700 -0.494 0.000 0.738 286 E HN 0.531 nan 8.360 nan 0.000 0.459 287 K N -0.524 119.785 120.400 -0.153 0.000 2.365 287 K HA 0.121 6.057 4.320 2.694 0.000 0.197 287 K C 2.136 178.719 176.600 -0.029 0.000 1.042 287 K CA 0.373 56.616 56.287 -0.073 0.000 0.987 287 K CB 0.134 32.610 32.500 -0.040 0.000 0.779 287 K HN 0.084 nan 8.250 nan 0.000 0.484 288 M N 0.187 119.761 119.600 -0.042 0.000 2.325 288 M HA 0.028 6.124 4.480 2.694 0.000 0.265 288 M C 0.876 177.172 176.300 -0.005 0.000 1.094 288 M CA 1.017 56.305 55.300 -0.020 0.000 1.161 288 M CB 0.297 32.854 32.600 -0.072 0.000 1.358 288 M HN 0.002 nan 8.290 nan 0.000 0.446 289 L N 1.790 122.998 121.223 -0.025 0.000 2.990 289 L HA 0.227 6.183 4.340 2.694 0.000 0.231 289 L C -0.709 176.310 176.870 0.249 0.000 1.341 289 L CA -0.672 54.118 54.840 -0.083 0.000 1.208 289 L CB -0.359 41.650 42.059 -0.082 0.000 1.571 289 L HN -0.049 nan 8.230 nan 0.000 0.453 290 V N 0.258 120.340 119.914 0.279 0.000 2.465 290 V HA 0.072 5.808 4.120 2.694 0.000 0.279 290 V C 1.222 177.524 176.094 0.346 0.000 1.045 290 V CA -0.570 61.882 62.300 0.253 0.000 0.938 290 V CB 2.243 34.137 31.823 0.119 0.000 0.986 290 V HN 0.316 nan 8.190 nan 0.000 0.467 291 L N 2.294 123.661 121.223 0.241 0.000 1.989 291 L HA -0.039 5.917 4.340 2.694 0.000 0.211 291 L C 1.381 178.234 176.870 -0.029 0.000 1.071 291 L CA 1.680 56.563 54.840 0.071 0.000 0.749 291 L CB -0.583 41.502 42.059 0.042 0.000 0.890 291 L HN 0.840 nan 8.230 nan 0.000 0.431 292 D N -1.163 119.235 120.400 -0.003 0.000 2.349 292 D HA -0.034 6.223 4.640 2.694 0.000 0.266 292 D C 1.465 177.737 176.300 -0.048 0.000 1.293 292 D CA 0.704 54.673 54.000 -0.051 0.000 0.926 292 D CB 0.891 41.683 40.800 -0.013 0.000 1.090 292 D HN 0.321 nan 8.370 nan 0.000 0.502 293 S N 2.653 118.279 115.700 -0.123 0.000 2.442 293 S HA -0.185 5.901 4.470 2.694 0.000 0.236 293 S C 1.139 175.710 174.600 -0.048 0.000 1.007 293 S CA 0.682 58.831 58.200 -0.084 0.000 0.965 293 S CB 0.071 63.169 63.200 -0.172 0.000 0.773 293 S HN 0.446 nan 8.310 nan 0.000 0.504 294 D N 1.627 121.992 120.400 -0.059 0.000 2.310 294 D HA 0.003 6.260 4.640 2.694 0.000 0.212 294 D C 1.572 177.871 176.300 -0.001 0.000 0.965 294 D CA 0.770 54.754 54.000 -0.026 0.000 0.879 294 D CB -0.045 40.743 40.800 -0.021 0.000 0.921 294 D HN 0.476 nan 8.370 nan 0.000 0.510 295 K N 0.521 120.924 120.400 0.006 0.000 2.361 295 K HA 0.117 6.053 4.320 2.694 0.000 0.194 295 K C 0.774 177.393 176.600 0.032 0.000 1.032 295 K CA -0.131 56.167 56.287 0.019 0.000 1.048 295 K CB 0.743 33.254 32.500 0.018 0.000 0.842 295 K HN 0.105 nan 8.250 nan 0.000 0.526 296 R N 1.213 121.740 120.500 0.045 0.000 2.623 296 R HA 0.112 6.068 4.340 2.694 0.000 0.271 296 R C 0.625 176.957 176.300 0.053 0.000 1.043 296 R CA -0.132 56.007 56.100 0.064 0.000 1.083 296 R CB 0.399 30.757 30.300 0.097 0.000 0.974 296 R HN 0.083 nan 8.270 nan 0.000 0.436 297 I N 1.971 122.572 120.570 0.052 0.000 2.813 297 I HA -0.072 5.714 4.170 2.694 0.000 0.287 297 I C 0.915 177.075 176.117 0.071 0.000 1.196 297 I CA 0.441 61.775 61.300 0.058 0.000 1.421 297 I CB 0.813 38.845 38.000 0.055 0.000 1.365 297 I HN 0.747 nan 8.210 nan 0.000 0.591 298 T N 3.623 118.222 114.554 0.076 0.000 2.847 298 T HA 0.409 6.376 4.350 2.694 0.000 0.279 298 T C 1.061 175.816 174.700 0.091 0.000 0.984 298 T CA -0.143 62.013 62.100 0.092 0.000 0.988 298 T CB 1.571 70.490 68.868 0.085 0.000 1.040 298 T HN 0.702 nan 8.240 nan 0.000 0.528 299 A N 1.123 124.006 122.820 0.105 0.000 1.877 299 A HA 0.166 6.102 4.320 2.694 0.000 0.216 299 A C 2.691 180.290 177.584 0.025 0.000 1.186 299 A CA 1.980 54.035 52.037 0.030 0.000 0.620 299 A CB -1.633 17.334 19.000 -0.055 0.000 0.822 299 A HN 1.295 nan 8.150 nan 0.000 0.443 300 A N -0.716 122.137 122.820 0.054 0.000 1.908 300 A HA -0.252 5.684 4.320 2.694 0.000 0.218 300 A C 2.136 179.767 177.584 0.078 0.000 1.181 300 A CA 1.836 53.913 52.037 0.066 0.000 0.627 300 A CB -0.626 18.420 19.000 0.077 0.000 0.818 300 A HN 0.677 nan 8.150 nan 0.000 0.445 301 Q N -0.774 119.074 119.800 0.080 0.000 2.079 301 Q HA -0.064 5.892 4.340 2.694 0.000 0.200 301 Q C 2.434 178.506 176.000 0.121 0.000 0.974 301 Q CA 1.347 57.203 55.803 0.089 0.000 0.840 301 Q CB -0.401 28.387 28.738 0.084 0.000 0.898 301 Q HN 0.680 nan 8.270 nan 0.000 0.430 302 A N 0.905 123.803 122.820 0.130 0.000 1.978 302 A HA -0.163 5.773 4.320 2.694 0.000 0.220 302 A C 2.052 179.827 177.584 0.319 0.000 1.170 302 A CA 1.091 53.257 52.037 0.215 0.000 0.636 302 A CB -0.673 18.428 19.000 0.169 0.000 0.810 302 A HN 0.300 nan 8.150 nan 0.000 0.448 303 L N -1.091 120.212 121.223 0.134 0.000 2.131 303 L HA -0.170 5.786 4.340 2.694 0.000 0.210 303 L C 2.690 179.540 176.870 -0.034 0.000 1.092 303 L CA 1.010 55.908 54.840 0.097 0.000 0.759 303 L CB -0.294 41.801 42.059 0.060 0.000 0.903 303 L HN 0.430 nan 8.230 nan 0.000 0.435 304 A N -2.368 120.369 122.820 -0.138 0.000 2.275 304 A HA -0.037 5.900 4.320 2.694 0.000 0.212 304 A C 0.880 178.439 177.584 -0.042 0.000 1.201 304 A CA -0.156 51.648 52.037 -0.388 0.000 0.843 304 A CB -0.579 18.331 19.000 -0.150 0.000 0.873 304 A HN 0.307 nan 8.150 nan 0.000 0.492 305 H N 0.218 119.329 119.070 0.068 0.000 2.764 305 H HA 0.327 6.500 4.556 2.694 0.000 0.341 305 H C 1.387 176.751 175.328 0.060 0.000 1.072 305 H CA 0.434 56.527 56.048 0.076 0.000 1.444 305 H CB 1.237 31.058 29.762 0.097 0.000 1.458 305 H HN 0.150 nan 8.280 nan 0.000 0.572 306 A N 5.235 127.918 122.820 -0.228 0.000 2.084 306 A HA -0.268 5.669 4.320 2.694 0.000 0.221 306 A C 1.942 179.584 177.584 0.097 0.000 1.161 306 A CA 1.355 53.356 52.037 -0.060 0.000 0.653 306 A CB -0.959 17.953 19.000 -0.146 0.000 0.802 306 A HN 0.856 nan 8.150 nan 0.000 0.457 307 Y N -0.322 120.037 120.300 0.098 0.000 2.241 307 Y HA -0.209 5.957 4.550 2.693 0.000 0.286 307 Y C 0.999 176.734 175.900 -0.276 0.000 1.166 307 Y CA 1.405 59.390 58.100 -0.192 0.000 1.203 307 Y CB -0.423 37.745 38.460 -0.487 0.000 0.977 307 Y HN 0.355 nan 8.280 nan 0.000 0.529 308 F N -1.163 118.878 119.950 0.151 0.000 2.730 308 F HA 0.379 6.522 4.527 2.694 0.000 0.295 308 F C 1.869 177.707 175.800 0.065 0.000 1.143 308 F CA 0.072 58.128 58.000 0.094 0.000 1.367 308 F CB -0.437 38.719 39.000 0.260 0.000 0.970 308 F HN 0.028 nan 8.300 nan 0.000 0.514 309 A N 0.175 123.071 122.820 0.127 0.000 1.948 309 A HA -0.300 5.636 4.320 2.694 0.000 0.220 309 A C 2.216 179.782 177.584 -0.030 0.000 1.177 309 A CA 1.837 53.919 52.037 0.076 0.000 0.636 309 A CB -0.461 18.555 19.000 0.026 0.000 0.815 309 A HN 0.384 nan 8.150 nan 0.000 0.449 310 Q N -1.821 117.887 119.800 -0.154 0.000 2.291 310 Q HA -0.122 5.834 4.340 2.694 0.000 0.206 310 Q C 1.143 176.728 176.000 -0.692 0.000 0.976 310 Q CA 1.881 57.416 55.803 -0.447 0.000 0.875 310 Q CB -0.353 28.020 28.738 -0.610 0.000 0.927 310 Q HN 0.829 nan 8.270 nan 0.000 0.450 311 Y N -2.765 117.432 120.300 -0.172 0.000 2.638 311 Y HA 0.184 6.350 4.550 2.694 0.000 0.275 311 Y C 0.481 176.125 175.900 -0.428 0.000 1.122 311 Y CA -0.213 57.618 58.100 -0.448 0.000 1.266 311 Y CB -0.048 37.847 38.460 -0.942 0.000 1.317 311 Y HN 0.032 nan 8.280 nan 0.000 0.501 312 H N 2.034 121.019 119.070 -0.143 0.000 3.094 312 H HA 0.124 6.296 4.556 2.693 0.000 0.320 312 H C -0.949 174.435 175.328 0.092 0.000 1.000 312 H CA 0.315 56.431 56.048 0.114 0.000 1.413 312 H CB 0.230 30.120 29.762 0.213 0.000 1.405 312 H HN 0.116 nan 8.280 nan 0.000 0.586 313 D N 5.864 126.116 120.400 -0.246 0.000 2.478 313 D HA 0.179 6.436 4.640 2.694 0.000 0.240 313 D C -2.334 173.800 176.300 -0.277 0.000 1.364 313 D CA -1.993 51.840 54.000 -0.279 0.000 0.987 313 D CB 1.650 42.413 40.800 -0.063 0.000 1.328 313 D HN 0.304 nan 8.370 nan 0.000 0.584 314 P HA 0.031 nan 4.420 nan 0.000 0.226 314 P C 0.402 177.700 177.300 -0.003 0.000 1.153 314 P CA 0.630 63.673 63.100 -0.094 0.000 0.777 314 P CB 0.442 32.126 31.700 -0.028 0.000 0.794 315 D N -1.116 119.268 120.400 -0.026 0.000 2.339 315 D HA -0.012 6.244 4.640 2.694 0.000 0.217 315 D C 0.181 176.493 176.300 0.019 0.000 1.050 315 D CA 0.689 54.692 54.000 0.005 0.000 0.856 315 D CB 0.113 40.910 40.800 -0.005 0.000 0.922 315 D HN 0.135 nan 8.370 nan 0.000 0.518 316 D N 0.623 121.042 120.400 0.032 0.000 2.952 316 D HA 0.090 6.346 4.640 2.694 0.000 0.373 316 D C -0.731 175.625 176.300 0.092 0.000 1.360 316 D CA -0.130 53.899 54.000 0.049 0.000 0.788 316 D CB 0.018 40.844 40.800 0.044 0.000 1.192 316 D HN -0.119 nan 8.370 nan 0.000 0.462 317 E N 1.445 121.711 120.200 0.109 0.000 3.386 317 E HA 0.227 6.193 4.350 2.694 0.000 0.236 317 E C -2.422 174.279 176.600 0.170 0.000 1.227 317 E CA -1.467 55.023 56.400 0.150 0.000 0.970 317 E CB 1.602 31.398 29.700 0.159 0.000 1.343 317 E HN 0.222 nan 8.360 nan 0.000 0.397 318 P HA 0.085 nan 4.420 nan 0.000 0.274 318 P C -0.045 177.445 177.300 0.317 0.000 1.246 318 P CA -0.400 62.834 63.100 0.224 0.000 0.795 318 P CB 1.113 32.929 31.700 0.194 0.000 1.006 319 V N -2.223 117.827 119.914 0.226 0.000 2.975 319 V HA 0.829 6.565 4.120 2.694 0.000 0.318 319 V C 0.120 176.248 176.094 0.056 0.000 1.077 319 V CA -1.380 60.989 62.300 0.116 0.000 1.000 319 V CB 0.784 32.633 31.823 0.044 0.000 1.066 319 V HN 0.714 nan 8.190 nan 0.000 0.452 320 A N 1.373 123.983 122.820 -0.351 0.000 2.407 320 A HA 0.421 6.357 4.320 2.694 0.000 0.248 320 A C 0.128 177.699 177.584 -0.022 0.000 1.082 320 A CA -0.265 51.531 52.037 -0.401 0.000 0.785 320 A CB -0.382 18.209 19.000 -0.681 0.000 1.020 320 A HN 0.975 nan 8.150 nan 0.000 0.489 321 D N 1.761 122.198 120.400 0.061 0.000 2.390 321 D HA 0.240 6.496 4.640 2.694 0.000 0.236 321 D C -2.219 174.246 176.300 0.275 0.000 1.189 321 D CA -0.437 53.651 54.000 0.147 0.000 0.887 321 D CB -0.162 40.716 40.800 0.130 0.000 1.198 321 D HN 0.251 nan 8.370 nan 0.000 0.444 322 P HA -0.074 nan 4.420 nan 0.000 0.261 322 P C -0.793 176.613 177.300 0.176 0.000 1.173 322 P CA 0.411 63.603 63.100 0.153 0.000 0.760 322 P CB 0.027 31.786 31.700 0.098 0.000 0.783 323 Y N 3.319 123.552 120.300 -0.111 0.000 2.345 323 Y HA 0.289 6.455 4.550 2.693 0.000 0.331 323 Y C -0.326 175.487 175.900 -0.145 0.000 0.959 323 Y CA -1.594 56.293 58.100 -0.356 0.000 1.204 323 Y CB 0.696 38.865 38.460 -0.486 0.000 1.135 323 Y HN 0.242 nan 8.280 nan 0.000 0.477 324 D N 5.039 125.146 120.400 -0.488 0.000 2.374 324 D HA 0.069 6.325 4.640 2.694 0.000 0.240 324 D C 0.068 176.047 176.300 -0.534 0.000 1.229 324 D CA 0.428 54.215 54.000 -0.356 0.000 0.895 324 D CB 0.912 41.638 40.800 -0.125 0.000 1.046 324 D HN 0.856 nan 8.370 nan 0.000 0.498 325 Q N 1.842 121.365 119.800 -0.462 0.000 2.219 325 Q HA 0.008 5.964 4.340 2.694 0.000 0.209 325 Q C 1.476 177.286 176.000 -0.316 0.000 0.854 325 Q CA -0.100 55.439 55.803 -0.441 0.000 0.960 325 Q CB 0.413 28.925 28.738 -0.377 0.000 1.116 325 Q HN 0.555 nan 8.270 nan 0.000 0.500 326 S N 0.016 115.646 115.700 -0.116 0.000 2.440 326 S HA -0.205 5.881 4.470 2.694 0.000 0.238 326 S C 1.591 176.209 174.600 0.030 0.000 1.010 326 S CA 0.999 59.169 58.200 -0.049 0.000 0.972 326 S CB -0.791 62.413 63.200 0.006 0.000 0.774 326 S HN 0.602 nan 8.310 nan 0.000 0.501 327 F N 2.162 122.184 119.950 0.119 0.000 2.250 327 F HA 0.068 6.212 4.527 2.695 0.000 0.301 327 F C 2.062 178.041 175.800 0.298 0.000 1.077 327 F CA 1.134 59.303 58.000 0.282 0.000 1.348 327 F CB -0.645 38.662 39.000 0.512 0.000 1.040 327 F HN 0.062 nan 8.300 nan 0.000 0.509 328 E N 1.033 120.824 120.200 -0.681 0.000 2.153 328 E HA -0.173 5.793 4.350 2.694 0.000 0.194 328 E C 2.263 178.796 176.600 -0.111 0.000 0.988 328 E CA 1.509 57.603 56.400 -0.509 0.000 0.811 328 E CB -0.429 28.932 29.700 -0.565 0.000 0.746 328 E HN 0.635 nan 8.360 nan 0.000 0.466 329 S N -0.168 115.498 115.700 -0.056 0.000 2.556 329 S HA 0.142 6.229 4.470 2.694 0.000 0.216 329 S C 0.794 175.432 174.600 0.065 0.000 0.970 329 S CA -0.389 57.810 58.200 -0.002 0.000 0.912 329 S CB 0.291 63.474 63.200 -0.029 0.000 0.790 329 S HN -0.016 nan 8.310 nan 0.000 0.504 330 R N 1.583 122.173 120.500 0.151 0.000 2.457 330 R HA 0.418 6.375 4.340 2.694 0.000 0.284 330 R C -1.210 175.226 176.300 0.226 0.000 1.024 330 R CA -0.441 55.749 56.100 0.150 0.000 1.025 330 R CB 0.483 30.843 30.300 0.099 0.000 1.063 330 R HN 0.307 nan 8.270 nan 0.000 0.493 331 D N 3.717 124.186 120.400 0.114 0.000 2.441 331 D HA 0.332 6.588 4.640 2.694 0.000 0.231 331 D C -0.156 176.155 176.300 0.019 0.000 1.073 331 D CA -0.176 53.908 54.000 0.139 0.000 0.850 331 D CB 1.423 42.278 40.800 0.092 0.000 1.062 331 D HN 0.203 nan 8.370 nan 0.000 0.524 332 L N 0.994 122.211 121.223 -0.010 0.000 2.257 332 L HA 0.470 6.426 4.340 2.694 0.000 0.257 332 L C -0.488 176.268 176.870 -0.190 0.000 1.033 332 L CA -1.259 53.370 54.840 -0.352 0.000 0.835 332 L CB 1.325 42.733 42.059 -1.085 0.000 1.398 332 L HN 0.003 nan 8.230 nan 0.000 0.429 333 L N 0.826 121.913 121.223 -0.228 0.000 2.395 333 L HA 0.254 6.211 4.340 2.694 0.000 0.269 333 L C 1.195 178.062 176.870 -0.006 0.000 1.133 333 L CA 0.401 55.198 54.840 -0.073 0.000 0.812 333 L CB 0.855 42.864 42.059 -0.083 0.000 1.125 333 L HN 0.486 nan 8.230 nan 0.000 0.452 334 I N 1.158 121.812 120.570 0.139 0.000 2.143 334 I HA -0.369 5.418 4.170 2.694 0.000 0.245 334 I C 1.219 177.407 176.117 0.118 0.000 1.068 334 I CA 1.525 62.958 61.300 0.222 0.000 1.326 334 I CB -0.079 38.024 38.000 0.171 0.000 1.028 334 I HN 0.701 nan 8.210 nan 0.000 0.412 335 D N 0.119 120.520 120.400 0.002 0.000 2.312 335 D HA -0.099 6.157 4.640 2.694 0.000 0.211 335 D C 2.048 178.295 176.300 -0.089 0.000 0.964 335 D CA 0.711 54.670 54.000 -0.068 0.000 0.877 335 D CB -0.067 40.687 40.800 -0.076 0.000 0.924 335 D HN 0.465 nan 8.370 nan 0.000 0.515 336 E N -0.432 119.689 120.200 -0.131 0.000 2.046 336 E HA -0.107 5.859 4.350 2.694 0.000 0.190 336 E C 1.959 178.425 176.600 -0.223 0.000 0.982 336 E CA 0.559 56.817 56.400 -0.236 0.000 0.800 336 E CB -0.148 29.329 29.700 -0.371 0.000 0.756 336 E HN 0.379 nan 8.360 nan 0.000 0.449 337 W N 1.760 123.011 121.300 -0.082 0.000 2.338 337 W HA -0.223 6.053 4.660 2.694 0.000 0.304 337 W C 2.519 179.057 176.519 0.031 0.000 1.212 337 W CA 1.008 58.308 57.345 -0.075 0.000 1.264 337 W CB -0.058 29.431 29.460 0.049 0.000 1.142 337 W HN 0.041 nan 8.180 nan 0.000 0.512 338 K N 0.482 120.980 120.400 0.162 0.000 2.032 338 K HA -0.232 5.704 4.320 2.694 0.000 0.209 338 K C 2.322 178.979 176.600 0.095 0.000 1.048 338 K CA 2.048 58.211 56.287 -0.206 0.000 0.927 338 K CB -0.702 31.384 32.500 -0.690 0.000 0.712 338 K HN -0.042 nan 8.250 nan 0.000 0.441 339 S N 0.120 115.840 115.700 0.035 0.000 2.382 339 S HA -0.093 5.993 4.470 2.694 0.000 0.228 339 S C 1.912 176.602 174.600 0.150 0.000 1.027 339 S CA 1.239 59.483 58.200 0.074 0.000 0.991 339 S CB -0.313 62.880 63.200 -0.012 0.000 0.823 339 S HN 0.393 nan 8.310 nan 0.000 0.469 340 L N 0.632 121.916 121.223 0.100 0.000 2.056 340 L HA -0.077 5.880 4.340 2.694 0.000 0.207 340 L C 2.847 179.954 176.870 0.396 0.000 1.078 340 L CA 1.608 56.523 54.840 0.124 0.000 0.749 340 L CB -1.118 40.799 42.059 -0.237 0.000 0.901 340 L HN 0.328 nan 8.230 nan 0.000 0.433 341 T N -1.231 113.636 114.554 0.522 0.000 2.684 341 T HA -0.277 5.689 4.350 2.694 0.000 0.267 341 T C 1.724 176.658 174.700 0.390 0.000 1.036 341 T CA 1.610 64.076 62.100 0.609 0.000 1.148 341 T CB -0.431 68.917 68.868 0.800 0.000 0.863 341 T HN 0.259 nan 8.240 nan 0.000 0.436 342 Y N 2.358 122.754 120.300 0.161 0.000 2.165 342 Y HA -0.208 5.956 4.550 2.689 0.000 0.286 342 Y C 2.116 177.948 175.900 -0.113 0.000 1.155 342 Y CA 1.533 59.468 58.100 -0.274 0.000 1.164 342 Y CB -0.504 37.718 38.460 -0.397 0.000 0.978 342 Y HN 0.182 nan 8.280 nan 0.000 0.513 343 D N 0.005 120.434 120.400 0.050 0.000 2.133 343 D HA -0.196 6.060 4.640 2.694 0.000 0.195 343 D C 1.995 178.288 176.300 -0.011 0.000 0.997 343 D CA 1.714 55.718 54.000 0.007 0.000 0.840 343 D CB -0.251 40.603 40.800 0.090 0.000 0.947 343 D HN 0.477 nan 8.370 nan 0.000 0.452 344 E N 0.386 120.625 120.200 0.066 0.000 2.106 344 E HA -0.074 5.892 4.350 2.694 0.000 0.192 344 E C 2.504 179.124 176.600 0.034 0.000 0.984 344 E CA 0.226 56.666 56.400 0.068 0.000 0.806 344 E CB -0.234 29.514 29.700 0.080 0.000 0.750 344 E HN 0.191 nan 8.360 nan 0.000 0.458 345 V N 1.958 121.841 119.914 -0.053 0.000 2.287 345 V HA -0.245 5.491 4.120 2.694 0.000 0.248 345 V C 2.380 178.423 176.094 -0.086 0.000 1.053 345 V CA 1.312 63.555 62.300 -0.095 0.000 1.027 345 V CB -0.381 31.311 31.823 -0.218 0.000 0.646 345 V HN 0.209 nan 8.190 nan 0.000 0.447 346 I N 1.104 121.533 120.570 -0.236 0.000 2.353 346 I HA -0.121 5.665 4.170 2.694 0.000 0.248 346 I C 2.523 178.615 176.117 -0.042 0.000 1.119 346 I CA 2.131 63.309 61.300 -0.202 0.000 1.417 346 I CB -1.162 36.630 38.000 -0.347 0.000 1.078 346 I HN 0.555 nan 8.210 nan 0.000 0.421 347 S N 0.039 115.736 115.700 -0.005 0.000 2.603 347 S HA -0.036 6.050 4.470 2.694 0.000 0.220 347 S C 0.783 175.423 174.600 0.067 0.000 0.967 347 S CA -0.421 57.796 58.200 0.028 0.000 0.920 347 S CB -0.884 62.334 63.200 0.030 0.000 0.773 347 S HN 0.206 nan 8.310 nan 0.000 0.529 348 F N 2.953 122.891 119.950 -0.019 0.000 2.578 348 F HA 0.396 6.546 4.527 2.706 0.000 0.376 348 F C -0.364 175.441 175.800 0.010 0.000 1.085 348 F CA -0.355 57.647 58.000 0.002 0.000 1.260 348 F CB 0.630 39.637 39.000 0.011 0.000 1.095 348 F HN -0.071 nan 8.300 nan 0.000 0.573 349 V N 8.685 128.068 119.914 -0.884 0.000 2.378 349 V HA 0.316 6.052 4.120 2.694 0.000 0.288 349 V C -1.881 173.563 176.094 -1.084 0.000 1.016 349 V CA -1.758 60.120 62.300 -0.703 0.000 0.840 349 V CB 1.209 32.827 31.823 -0.342 0.000 0.994 349 V HN 0.691 nan 8.190 nan 0.000 0.431 350 P HA 0.166 nan 4.420 nan 0.000 0.268 350 P C -2.525 174.667 177.300 -0.181 0.000 1.208 350 P CA -0.776 62.172 63.100 -0.253 0.000 0.777 350 P CB -0.179 31.542 31.700 0.035 0.000 0.875 351 P HA 0.222 nan 4.420 nan 0.000 0.274 351 P C -2.148 175.144 177.300 -0.013 0.000 1.237 351 P CA -1.308 61.772 63.100 -0.032 0.000 0.793 351 P CB -0.876 30.834 31.700 0.016 0.000 0.977 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.011 0.000 0.726