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 1u5q_1_A DATA FIRST_RESID 12 DATA SEQUENCE DPDVAELFFK DDPEKLFSDL REIGHGSFGA VYFARDVRNS EVVAIKKMSY DATA SEQUENCE SGKQSNEKWQ DIIKEVRFLQ KLRHPNTIQY RGCYLREHTA WLVMEYCLGS DATA SEQUENCE ASDLLEVHKK PLQEVEIAAV THGALQGLAY LHSHNMIHRD VKAGNILLSE DATA SEQUENCE PGLVKLGDFG SASIMAPANX FVGTPYWMAP EVILAMDEGQ YDGKVDVWSL DATA SEQUENCE GITCIELAER KPPLFNMNAM SALYHIAQNE SPALQSGHWS EYFRNFVDSC DATA SEQUENCE LQKIPQDRPT SEVLLKHRFV LRERPPTVIM DLIQRTKDAV RELDNLQYRK DATA SEQUENCE MKKILFQEA 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.331 176.300 0.052 0.000 2.045 12 D CA 0.000 54.003 54.000 0.006 0.000 0.868 12 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 13 P HA -0.262 nan 4.420 nan 0.000 0.214 13 P C 1.039 178.412 177.300 0.122 0.000 0.989 13 P CA 1.757 64.906 63.100 0.082 0.000 1.008 13 P CB 0.189 31.936 31.700 0.079 0.000 0.747 14 D N -1.429 119.083 120.400 0.186 0.000 2.178 14 D HA -0.080 4.561 4.640 0.000 0.000 0.202 14 D C 1.998 178.499 176.300 0.336 0.000 0.974 14 D CA 0.744 54.886 54.000 0.238 0.000 0.841 14 D CB -0.836 40.147 40.800 0.304 0.000 0.953 14 D HN 0.025 nan 8.370 nan 0.000 0.478 15 V N 1.695 121.806 119.914 0.328 0.000 2.237 15 V HA -0.255 3.865 4.120 0.000 0.000 0.245 15 V C 2.616 178.866 176.094 0.260 0.000 1.046 15 V CA 1.978 64.453 62.300 0.291 0.000 1.007 15 V CB -0.981 30.875 31.823 0.056 0.000 0.638 15 V HN 0.207 nan 8.190 nan 0.000 0.445 16 A N -0.601 122.307 122.820 0.145 0.000 1.978 16 A HA -0.291 4.029 4.320 0.000 0.000 0.220 16 A C 2.310 179.946 177.584 0.086 0.000 1.170 16 A CA 2.196 54.293 52.037 0.100 0.000 0.636 16 A CB -0.472 18.566 19.000 0.064 0.000 0.810 16 A HN 0.694 nan 8.150 nan 0.000 0.448 17 E N -0.362 119.895 120.200 0.095 0.000 2.060 17 E HA -0.035 4.315 4.350 0.000 0.000 0.189 17 E C 1.735 178.326 176.600 -0.016 0.000 0.974 17 E CA 0.818 57.240 56.400 0.036 0.000 0.808 17 E CB -0.122 29.598 29.700 0.033 0.000 0.768 17 E HN 0.603 nan 8.360 nan 0.000 0.453 18 L N -0.022 121.221 121.223 0.034 0.000 2.477 18 L HA 0.209 4.549 4.340 0.000 0.000 0.220 18 L C 0.203 176.821 176.870 -0.419 0.000 1.106 18 L CA -0.211 54.520 54.840 -0.180 0.000 0.851 18 L CB 0.171 42.090 42.059 -0.233 0.000 0.994 18 L HN -0.006 nan 8.230 nan 0.000 0.462 19 F N -1.360 118.499 119.950 -0.151 0.000 2.483 19 F HA 0.439 4.966 4.527 0.000 0.000 0.329 19 F C 0.196 175.809 175.800 -0.311 0.000 1.064 19 F CA -1.101 56.775 58.000 -0.206 0.000 0.986 19 F CB 0.857 39.856 39.000 -0.002 0.000 1.218 19 F HN -0.326 nan 8.300 nan 0.000 0.484 20 F N 1.002 120.935 119.950 -0.028 0.000 2.370 20 F HA 0.256 4.783 4.527 0.000 0.000 0.324 20 F C 1.520 177.371 175.800 0.085 0.000 1.116 20 F CA -0.509 57.444 58.000 -0.078 0.000 1.123 20 F CB 1.247 40.045 39.000 -0.336 0.000 1.238 20 F HN 0.493 nan 8.300 nan 0.000 0.536 21 K N -0.445 120.149 120.400 0.323 0.000 2.361 21 K HA 0.067 4.387 4.320 0.000 0.000 0.196 21 K C -0.497 176.230 176.600 0.211 0.000 1.039 21 K CA 0.313 56.731 56.287 0.218 0.000 1.001 21 K CB -0.287 32.299 32.500 0.144 0.000 0.795 21 K HN 0.485 nan 8.250 nan 0.000 0.495 22 D N 2.268 122.834 120.400 0.277 0.000 2.390 22 D HA -0.053 4.587 4.640 0.000 0.000 0.236 22 D C -0.421 175.943 176.300 0.107 0.000 1.189 22 D CA 0.111 54.208 54.000 0.161 0.000 0.887 22 D CB 0.385 41.250 40.800 0.109 0.000 1.198 22 D HN 0.117 nan 8.370 nan 0.000 0.444 23 D N 0.380 120.737 120.400 -0.073 0.000 2.339 23 D HA 0.108 4.748 4.640 0.000 0.000 0.241 23 D C -1.584 174.485 176.300 -0.386 0.000 1.183 23 D CA -2.327 51.568 54.000 -0.175 0.000 0.859 23 D CB 1.141 41.855 40.800 -0.144 0.000 1.067 23 D HN 0.022 nan 8.370 nan 0.000 0.484 24 P HA -0.199 nan 4.420 nan 0.000 0.217 24 P C 1.038 177.911 177.300 -0.711 0.000 1.148 24 P CA 0.871 63.418 63.100 -0.922 0.000 0.828 24 P CB 0.504 31.168 31.700 -1.726 0.000 0.783 25 E N 0.460 120.327 120.200 -0.556 0.000 2.265 25 E HA -0.148 4.202 4.350 0.000 0.000 0.196 25 E C 1.814 178.294 176.600 -0.200 0.000 0.996 25 E CA 1.235 57.488 56.400 -0.246 0.000 0.832 25 E CB -0.329 29.302 29.700 -0.115 0.000 0.756 25 E HN 0.249 nan 8.360 nan 0.000 0.491 26 K N -0.744 119.493 120.400 -0.271 0.000 2.379 26 K HA 0.137 4.457 4.320 0.000 0.000 0.194 26 K C 1.521 177.914 176.600 -0.345 0.000 1.031 26 K CA 0.137 56.279 56.287 -0.241 0.000 1.037 26 K CB 0.427 32.805 32.500 -0.202 0.000 0.824 26 K HN 0.175 nan 8.250 nan 0.000 0.516 27 L N -0.324 120.563 121.223 -0.559 0.000 2.357 27 L HA 0.191 4.531 4.340 0.000 0.000 0.211 27 L C 0.146 176.429 176.870 -0.979 0.000 1.075 27 L CA 0.452 54.744 54.840 -0.913 0.000 0.830 27 L CB 0.257 41.395 42.059 -1.535 0.000 0.996 27 L HN -0.016 nan 8.230 nan 0.000 0.467 28 F N -0.715 119.127 119.950 -0.179 0.000 2.546 28 F HA 0.482 5.009 4.527 0.000 0.000 0.320 28 F C 0.332 176.113 175.800 -0.033 0.000 1.076 28 F CA -0.781 57.170 58.000 -0.082 0.000 0.928 28 F CB 1.954 40.958 39.000 0.006 0.000 1.189 28 F HN -0.207 nan 8.300 nan 0.000 0.465 29 S N -0.531 115.259 115.700 0.149 0.000 2.720 29 S HA 0.523 4.993 4.470 0.000 0.000 0.287 29 S C -0.727 173.916 174.600 0.071 0.000 1.168 29 S CA -0.780 57.472 58.200 0.087 0.000 0.832 29 S CB 1.605 64.824 63.200 0.031 0.000 1.166 29 S HN 0.756 nan 8.310 nan 0.000 0.493 30 D N -0.060 120.379 120.400 0.065 0.000 2.772 30 D HA -0.124 4.516 4.640 0.000 0.000 0.233 30 D C -0.497 175.883 176.300 0.133 0.000 1.143 30 D CA 0.404 54.455 54.000 0.085 0.000 0.700 30 D CB -1.375 39.498 40.800 0.122 0.000 1.076 30 D HN 0.578 nan 8.370 nan 0.000 0.430 31 L N 0.331 121.612 121.223 0.097 0.000 2.499 31 L HA 0.136 4.476 4.340 0.000 0.000 0.273 31 L C 1.080 178.070 176.870 0.200 0.000 1.195 31 L CA 1.088 56.001 54.840 0.122 0.000 0.882 31 L CB 0.333 42.352 42.059 -0.068 0.000 1.133 31 L HN 0.115 nan 8.230 nan 0.000 0.483 32 R N 2.658 123.369 120.500 0.353 0.000 2.514 32 R HA 0.221 4.561 4.340 0.000 0.000 0.296 32 R C -0.583 175.950 176.300 0.389 0.000 1.012 32 R CA -0.767 55.458 56.100 0.207 0.000 0.897 32 R CB 2.272 32.353 30.300 -0.364 0.000 1.184 32 R HN 0.550 nan 8.270 nan 0.000 0.440 33 E N 4.035 124.391 120.200 0.261 0.000 2.465 33 E HA -0.020 4.330 4.350 0.000 0.000 0.260 33 E C 0.545 177.186 176.600 0.068 0.000 0.980 33 E CA 0.229 56.565 56.400 -0.106 0.000 0.927 33 E CB 0.554 30.161 29.700 -0.155 0.000 0.934 33 E HN 0.667 nan 8.360 nan 0.000 0.459 34 I N 1.197 121.763 120.570 -0.007 0.000 4.225 34 I HA 0.530 4.700 4.170 0.000 0.000 0.327 34 I C 0.372 176.457 176.117 -0.054 0.000 1.422 34 I CA -0.405 60.923 61.300 0.047 0.000 1.150 34 I CB 0.865 38.970 38.000 0.174 0.000 1.192 34 I HN 0.459 nan 8.210 nan 0.000 0.440 35 G N 1.338 110.067 108.800 -0.119 0.000 2.377 35 G HA2 0.520 4.480 3.960 0.000 0.000 0.297 35 G HA3 0.520 4.480 3.960 0.000 0.000 0.297 35 G C -1.900 172.982 174.900 -0.031 0.000 1.547 35 G CA -0.396 44.639 45.100 -0.109 0.000 0.833 35 G HN 0.601 nan 8.290 nan 0.000 0.583 36 H N -1.474 117.596 119.070 0.000 0.000 3.014 36 H HA 0.912 5.468 4.556 0.000 0.000 0.337 36 H C 0.068 175.211 175.328 -0.308 0.000 1.320 36 H CA -0.778 55.175 56.048 -0.158 0.000 1.128 36 H CB 1.354 30.993 29.762 -0.205 0.000 1.862 36 H HN 1.767 nan 8.280 nan 0.000 0.536 37 G N -0.558 107.788 108.800 -0.758 0.000 2.650 37 G HA2 0.358 4.318 3.960 0.000 0.000 0.310 37 G HA3 0.358 4.318 3.960 0.000 0.000 0.310 37 G C -0.038 174.383 174.900 -0.800 0.000 1.270 37 G CA -0.240 44.461 45.100 -0.665 0.000 0.810 37 G HN 0.526 nan 8.290 nan 0.000 0.493 38 S N -0.250 115.206 115.700 -0.406 0.000 2.370 38 S HA -0.119 4.351 4.470 0.000 0.000 0.226 38 S C 2.172 176.642 174.600 -0.217 0.000 1.033 38 S CA 2.505 60.567 58.200 -0.229 0.000 1.011 38 S CB -0.627 62.541 63.200 -0.054 0.000 0.852 38 S HN 0.665 nan 8.310 nan 0.000 0.457 39 F N 1.506 121.469 119.950 0.022 0.000 2.120 39 F HA 0.191 4.718 4.527 0.000 0.000 0.300 39 F C 1.443 177.281 175.800 0.063 0.000 1.095 39 F CA 0.749 58.778 58.000 0.047 0.000 1.249 39 F CB -1.063 37.963 39.000 0.043 0.000 0.995 39 F HN 0.342 nan 8.300 nan 0.000 0.480 40 G N -0.228 108.230 108.800 -0.570 0.000 2.374 40 G HA2 0.443 4.403 3.960 0.000 0.000 0.067 40 G HA3 0.443 4.403 3.960 0.000 0.000 0.067 40 G C -1.326 173.394 174.900 -0.300 0.000 1.023 40 G CA -0.047 44.938 45.100 -0.191 0.000 1.131 40 G HN 0.881 nan 8.290 nan 0.000 0.436 41 A N -1.183 121.756 122.820 0.198 0.000 2.515 41 A HA 0.861 5.181 4.320 0.000 0.000 0.296 41 A C -1.081 176.647 177.584 0.239 0.000 1.094 41 A CA -0.307 51.828 52.037 0.163 0.000 0.718 41 A CB 1.974 20.901 19.000 -0.123 0.000 1.307 41 A HN 1.599 nan 8.150 nan 0.000 0.408 42 V N 1.056 120.988 119.914 0.030 0.000 2.513 42 V HA 0.568 4.688 4.120 0.000 0.000 0.299 42 V C -1.330 174.627 176.094 -0.229 0.000 1.035 42 V CA -0.270 62.049 62.300 0.032 0.000 0.889 42 V CB 1.119 33.001 31.823 0.098 0.000 0.988 42 V HN 0.752 nan 8.190 nan 0.000 0.440 43 Y N 3.126 123.503 120.300 0.129 0.000 2.499 43 Y HA 0.550 5.100 4.550 0.000 0.000 0.347 43 Y C -0.275 175.757 175.900 0.221 0.000 0.987 43 Y CA -1.073 57.123 58.100 0.161 0.000 1.044 43 Y CB 1.737 40.232 38.460 0.057 0.000 1.245 43 Y HN 0.649 nan 8.280 nan 0.000 0.461 44 F N 2.319 122.448 119.950 0.299 0.000 2.389 44 F HA 0.762 5.289 4.527 0.000 0.000 0.337 44 F C -0.269 175.583 175.800 0.086 0.000 1.112 44 F CA -0.206 57.905 58.000 0.185 0.000 1.192 44 F CB 0.369 39.522 39.000 0.255 0.000 1.185 44 F HN 0.582 nan 8.300 nan 0.000 0.552 45 A N 5.490 127.810 122.820 -0.834 0.000 2.599 45 A HA 0.742 5.062 4.320 0.000 0.000 0.290 45 A C -1.389 175.810 177.584 -0.642 0.000 1.101 45 A CA -1.172 50.541 52.037 -0.540 0.000 0.674 45 A CB 1.399 20.312 19.000 -0.145 0.000 1.277 45 A HN 0.809 nan 8.150 nan 0.000 0.419 46 R N 0.971 121.323 120.500 -0.247 0.000 2.393 46 R HA 0.375 4.716 4.340 0.000 0.000 0.315 46 R C -1.449 174.890 176.300 0.064 0.000 0.952 46 R CA -0.707 55.311 56.100 -0.136 0.000 0.842 46 R CB 1.715 31.959 30.300 -0.092 0.000 1.163 46 R HN 0.708 nan 8.270 nan 0.000 0.450 47 D N 3.720 124.172 120.400 0.088 0.000 2.344 47 D HA -0.028 4.612 4.640 0.000 0.000 0.253 47 D C 1.039 177.300 176.300 -0.066 0.000 1.255 47 D CA 0.138 54.187 54.000 0.082 0.000 0.894 47 D CB 1.578 42.447 40.800 0.116 0.000 1.067 47 D HN 0.271 nan 8.370 nan 0.000 0.492 48 V N 5.836 125.662 119.914 -0.145 0.000 2.453 48 V HA -0.271 3.850 4.120 0.000 0.000 0.252 48 V C 2.240 178.258 176.094 -0.126 0.000 1.068 48 V CA 1.827 64.048 62.300 -0.132 0.000 1.070 48 V CB -0.193 31.530 31.823 -0.166 0.000 0.664 48 V HN 0.539 nan 8.190 nan 0.000 0.461 49 R N 1.268 121.672 120.500 -0.161 0.000 2.096 49 R HA -0.113 4.227 4.340 0.000 0.000 0.235 49 R C 1.389 177.640 176.300 -0.083 0.000 1.127 49 R CA 1.817 57.840 56.100 -0.129 0.000 0.968 49 R CB -0.304 29.904 30.300 -0.153 0.000 0.861 49 R HN 0.837 nan 8.270 nan 0.000 0.440 50 N N -2.097 116.564 118.700 -0.064 0.000 2.184 50 N HA 0.052 4.792 4.740 0.000 0.000 0.234 50 N C -0.684 174.810 175.510 -0.027 0.000 1.282 50 N CA -0.145 52.881 53.050 -0.039 0.000 0.877 50 N CB 1.005 39.474 38.487 -0.029 0.000 1.184 50 N HN -0.158 nan 8.380 nan 0.000 0.510 51 S N -0.577 115.104 115.700 -0.032 0.000 3.641 51 S HA -0.229 4.241 4.470 0.000 0.000 0.346 51 S C -0.282 174.310 174.600 -0.013 0.000 1.074 51 S CA 0.801 58.987 58.200 -0.022 0.000 1.026 51 S CB -1.765 61.427 63.200 -0.014 0.000 0.908 51 S HN 0.719 nan 8.310 nan 0.000 0.479 52 E N -0.049 120.143 120.200 -0.013 0.000 2.202 52 E HA 0.542 4.893 4.350 0.000 0.000 0.272 52 E C -0.102 176.473 176.600 -0.042 0.000 0.951 52 E CA -0.782 55.614 56.400 -0.006 0.000 0.813 52 E CB 1.426 31.134 29.700 0.013 0.000 1.151 52 E HN 0.159 nan 8.360 nan 0.000 0.398 53 V N 3.737 123.606 119.914 -0.074 0.000 2.649 53 V HA 0.276 4.397 4.120 0.000 0.000 0.292 53 V C 0.224 176.243 176.094 -0.126 0.000 1.055 53 V CA -0.164 61.989 62.300 -0.245 0.000 1.023 53 V CB 1.058 32.678 31.823 -0.337 0.000 0.992 53 V HN 0.517 nan 8.190 nan 0.000 0.480 54 V N 1.480 121.274 119.914 -0.201 0.000 3.167 54 V HA 1.052 5.172 4.120 0.000 0.000 0.310 54 V C -0.363 175.727 176.094 -0.007 0.000 1.207 54 V CA -0.902 61.383 62.300 -0.025 0.000 1.059 54 V CB 1.865 33.674 31.823 -0.023 0.000 1.079 54 V HN 1.086 nan 8.190 nan 0.000 0.446 55 A N 1.221 124.111 122.820 0.116 0.000 2.350 55 A HA 0.955 5.275 4.320 0.000 0.000 0.324 55 A C -0.842 176.792 177.584 0.083 0.000 1.118 55 A CA -0.754 51.391 52.037 0.181 0.000 0.783 55 A CB 1.140 20.291 19.000 0.252 0.000 1.236 55 A HN 0.936 nan 8.150 nan 0.000 0.457 56 I N 1.353 121.987 120.570 0.107 0.000 2.499 56 I HA 0.360 4.531 4.170 0.000 0.000 0.288 56 I C -0.260 175.958 176.117 0.168 0.000 1.048 56 I CA -0.495 60.854 61.300 0.083 0.000 1.062 56 I CB 2.295 40.281 38.000 -0.024 0.000 1.238 56 I HN 0.717 nan 8.210 nan 0.000 0.426 57 K N 6.988 127.474 120.400 0.142 0.000 2.316 57 K HA 0.417 4.737 4.320 0.000 0.000 0.267 57 K C -0.842 175.851 176.600 0.156 0.000 1.025 57 K CA -0.634 55.734 56.287 0.135 0.000 0.896 57 K CB 0.934 33.428 32.500 -0.009 0.000 1.124 57 K HN 0.487 nan 8.250 nan 0.000 0.451 58 K N 4.955 125.469 120.400 0.190 0.000 2.227 58 K HA 0.272 4.592 4.320 0.000 0.000 0.280 58 K C -0.487 176.265 176.600 0.253 0.000 1.041 58 K CA -0.173 56.165 56.287 0.085 0.000 0.905 58 K CB 1.186 33.636 32.500 -0.083 0.000 1.068 58 K HN 0.527 nan 8.250 nan 0.000 0.470 59 M N 1.923 121.685 119.600 0.271 0.000 2.053 59 M HA 0.158 4.638 4.480 0.000 0.000 0.297 59 M C -0.403 176.115 176.300 0.363 0.000 0.921 59 M CA -0.422 55.078 55.300 0.334 0.000 0.918 59 M CB 2.053 34.844 32.600 0.319 0.000 1.499 59 M HN 0.395 nan 8.290 nan 0.000 0.422 60 S N 2.008 117.873 115.700 0.276 0.000 2.586 60 S HA 0.494 4.964 4.470 0.000 0.000 0.274 60 S C -0.729 174.052 174.600 0.301 0.000 1.281 60 S CA -0.335 57.994 58.200 0.216 0.000 1.035 60 S CB 0.444 63.708 63.200 0.106 0.000 0.962 60 S HN 0.618 nan 8.310 nan 0.000 0.512 61 Y N 1.413 121.854 120.300 0.235 0.000 2.555 61 Y HA 0.510 5.060 4.550 0.000 0.000 0.317 61 Y C 0.481 176.452 175.900 0.120 0.000 0.928 61 Y CA -0.325 57.906 58.100 0.219 0.000 1.116 61 Y CB -0.256 38.421 38.460 0.361 0.000 1.169 61 Y HN 0.493 nan 8.280 nan 0.000 0.627 62 S N -1.877 113.786 115.700 -0.062 0.000 2.784 62 S HA 0.240 4.711 4.470 0.000 0.000 0.266 62 S C 1.824 176.387 174.600 -0.061 0.000 1.079 62 S CA 0.519 58.628 58.200 -0.152 0.000 0.989 62 S CB -0.516 62.504 63.200 -0.299 0.000 0.926 62 S HN 0.631 nan 8.310 nan 0.000 0.497 63 G N 3.817 112.607 108.800 -0.016 0.000 2.843 63 G HA2 -0.364 3.596 3.960 0.000 0.000 0.232 63 G HA3 -0.364 3.596 3.960 0.000 0.000 0.232 63 G C 1.223 176.121 174.900 -0.003 0.000 1.186 63 G CA 1.995 47.094 45.100 -0.002 0.000 0.766 63 G HN 0.805 nan 8.290 nan 0.000 0.647 64 K N -1.988 118.421 120.400 0.014 0.000 2.557 64 K HA 0.436 4.756 4.320 0.000 0.000 0.246 64 K C 0.587 177.199 176.600 0.020 0.000 1.206 64 K CA -0.314 55.981 56.287 0.014 0.000 0.820 64 K CB 0.314 32.826 32.500 0.021 0.000 1.588 64 K HN 0.157 nan 8.250 nan 0.000 0.409 65 Q N 1.727 121.554 119.800 0.044 0.000 2.357 65 Q HA 0.208 4.548 4.340 0.000 0.000 0.266 65 Q C 0.329 176.392 176.000 0.106 0.000 1.021 65 Q CA -0.340 55.498 55.803 0.057 0.000 0.784 65 Q CB 1.858 30.628 28.738 0.054 0.000 1.243 65 Q HN 0.536 nan 8.270 nan 0.000 0.465 66 S N 3.746 119.518 115.700 0.119 0.000 2.372 66 S HA -0.267 4.203 4.470 0.000 0.000 0.227 66 S C 1.422 176.180 174.600 0.264 0.000 1.044 66 S CA 1.471 59.813 58.200 0.238 0.000 1.050 66 S CB -0.475 62.857 63.200 0.221 0.000 0.901 66 S HN 0.761 nan 8.310 nan 0.000 0.447 67 N N 1.782 120.588 118.700 0.177 0.000 2.067 67 N HA -0.299 4.441 4.740 0.000 0.000 0.172 67 N C 1.742 177.369 175.510 0.194 0.000 0.861 67 N CA 2.452 55.603 53.050 0.168 0.000 0.874 67 N CB -0.856 37.697 38.487 0.109 0.000 1.002 67 N HN 0.802 nan 8.380 nan 0.000 0.932 68 E N 0.952 121.239 120.200 0.145 0.000 2.153 68 E HA -0.143 4.207 4.350 0.000 0.000 0.194 68 E C 1.762 178.445 176.600 0.137 0.000 0.988 68 E CA 1.026 57.498 56.400 0.120 0.000 0.811 68 E CB 0.072 29.826 29.700 0.089 0.000 0.746 68 E HN 0.331 nan 8.360 nan 0.000 0.466 69 K N 0.174 120.688 120.400 0.190 0.000 2.057 69 K HA -0.163 4.157 4.320 0.000 0.000 0.207 69 K C 1.967 178.707 176.600 0.234 0.000 1.049 69 K CA 1.445 57.867 56.287 0.224 0.000 0.931 69 K CB -0.394 32.283 32.500 0.294 0.000 0.714 69 K HN 0.401 nan 8.250 nan 0.000 0.440 70 W N 1.904 123.240 121.300 0.060 0.000 2.363 70 W HA -0.212 4.448 4.660 0.000 0.000 0.296 70 W C 1.498 177.993 176.519 -0.039 0.000 1.212 70 W CA 1.122 58.405 57.345 -0.104 0.000 1.260 70 W CB 0.142 29.477 29.460 -0.208 0.000 1.131 70 W HN 0.140 nan 8.180 nan 0.000 0.530 71 Q N 0.574 120.352 119.800 -0.037 0.000 2.119 71 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 71 Q C 1.614 177.522 176.000 -0.153 0.000 0.972 71 Q CA 1.567 57.297 55.803 -0.121 0.000 0.847 71 Q CB -0.794 27.949 28.738 0.008 0.000 0.903 71 Q HN 0.365 nan 8.270 nan 0.000 0.433 72 D N 0.379 120.732 120.400 -0.078 0.000 2.117 72 D HA -0.093 4.547 4.640 0.000 0.000 0.197 72 D C 2.078 178.304 176.300 -0.124 0.000 0.987 72 D CA 0.680 54.644 54.000 -0.061 0.000 0.829 72 D CB -0.145 40.665 40.800 0.016 0.000 0.961 72 D HN 0.250 nan 8.370 nan 0.000 0.460 73 I N 0.837 121.298 120.570 -0.182 0.000 2.099 73 I HA -0.262 3.908 4.170 0.000 0.000 0.239 73 I C 2.487 178.403 176.117 -0.334 0.000 1.066 73 I CA 0.909 62.070 61.300 -0.231 0.000 1.324 73 I CB -0.248 37.583 38.000 -0.281 0.000 1.037 73 I HN -0.057 nan 8.210 nan 0.000 0.401 74 I N 0.591 120.844 120.570 -0.529 0.000 2.163 74 I HA -0.351 3.819 4.170 0.000 0.000 0.243 74 I C 2.673 178.644 176.117 -0.243 0.000 1.085 74 I CA 1.549 62.600 61.300 -0.415 0.000 1.347 74 I CB -0.459 37.271 38.000 -0.450 0.000 1.044 74 I HN 0.215 nan 8.210 nan 0.000 0.408 75 K N 0.897 121.183 120.400 -0.190 0.000 2.032 75 K HA -0.276 4.044 4.320 0.000 0.000 0.209 75 K C 2.132 178.682 176.600 -0.084 0.000 1.048 75 K CA 1.938 58.162 56.287 -0.106 0.000 0.927 75 K CB -0.093 32.361 32.500 -0.077 0.000 0.712 75 K HN 0.296 nan 8.250 nan 0.000 0.441 76 E N -0.117 120.011 120.200 -0.121 0.000 2.072 76 E HA -0.147 4.203 4.350 0.000 0.000 0.191 76 E C 1.892 178.381 176.600 -0.185 0.000 0.985 76 E CA 1.001 57.333 56.400 -0.113 0.000 0.801 76 E CB 0.180 29.802 29.700 -0.130 0.000 0.750 76 E HN 0.112 nan 8.360 nan 0.000 0.452 77 V N 1.055 120.811 119.914 -0.265 0.000 2.295 77 V HA -0.267 3.853 4.120 0.000 0.000 0.246 77 V C 2.385 178.257 176.094 -0.369 0.000 1.049 77 V CA 2.068 64.122 62.300 -0.409 0.000 1.024 77 V CB -0.445 31.139 31.823 -0.399 0.000 0.648 77 V HN 0.262 nan 8.190 nan 0.000 0.447 78 R N -1.325 119.033 120.500 -0.237 0.000 2.120 78 R HA -0.161 4.179 4.340 0.000 0.000 0.234 78 R C 2.190 178.375 176.300 -0.191 0.000 1.123 78 R CA 1.821 57.807 56.100 -0.190 0.000 0.975 78 R CB -0.416 29.807 30.300 -0.129 0.000 0.866 78 R HN 0.542 nan 8.270 nan 0.000 0.446 79 F N 0.845 120.638 119.950 -0.261 0.000 2.128 79 F HA -0.157 4.370 4.527 0.000 0.000 0.295 79 F C 1.810 177.398 175.800 -0.354 0.000 1.100 79 F CA 1.081 58.929 58.000 -0.253 0.000 1.260 79 F CB -0.080 38.799 39.000 -0.201 0.000 1.009 79 F HN -0.131 nan 8.300 nan 0.000 0.476 80 L N 0.683 121.759 121.223 -0.244 0.000 2.079 80 L HA -0.258 4.082 4.340 0.000 0.000 0.210 80 L C 2.353 178.967 176.870 -0.426 0.000 1.081 80 L CA 1.693 56.259 54.840 -0.457 0.000 0.752 80 L CB -1.381 40.185 42.059 -0.821 0.000 0.896 80 L HN 0.289 nan 8.230 nan 0.000 0.433 81 Q N -0.898 118.665 119.800 -0.395 0.000 2.226 81 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 81 Q C 1.953 177.856 176.000 -0.161 0.000 0.975 81 Q CA 1.187 56.898 55.803 -0.154 0.000 0.866 81 Q CB -0.027 28.629 28.738 -0.137 0.000 0.915 81 Q HN 0.515 nan 8.270 nan 0.000 0.440 82 K N 0.045 120.271 120.400 -0.289 0.000 2.305 82 K HA 0.065 4.385 4.320 0.000 0.000 0.199 82 K C 0.241 176.692 176.600 -0.248 0.000 1.047 82 K CA 0.137 56.241 56.287 -0.305 0.000 0.976 82 K CB 0.207 32.433 32.500 -0.457 0.000 0.765 82 K HN 0.156 nan 8.250 nan 0.000 0.474 83 L N 1.969 123.049 121.223 -0.238 0.000 2.410 83 L HA 0.159 4.499 4.340 0.000 0.000 0.273 83 L C 0.214 177.054 176.870 -0.049 0.000 1.144 83 L CA 0.122 54.901 54.840 -0.103 0.000 0.863 83 L CB 0.363 42.303 42.059 -0.198 0.000 1.140 83 L HN 0.012 nan 8.230 nan 0.000 0.463 84 R N 2.362 122.849 120.500 -0.021 0.000 2.818 84 R HA 0.328 4.668 4.340 0.000 0.000 0.258 84 R C -1.355 174.774 176.300 -0.285 0.000 1.797 84 R CA -0.727 55.320 56.100 -0.089 0.000 1.532 84 R CB 1.020 31.310 30.300 -0.017 0.000 1.413 84 R HN 0.622 nan 8.270 nan 0.000 0.622 85 H N 0.727 119.500 119.070 -0.494 0.000 3.038 85 H HA 0.257 4.813 4.556 0.000 0.000 0.362 85 H C -2.007 173.134 175.328 -0.312 0.000 1.167 85 H CA -1.450 54.223 56.048 -0.625 0.000 1.197 85 H CB 2.223 31.174 29.762 -1.353 0.000 1.840 85 H HN 0.041 nan 8.280 nan 0.000 0.540 86 P HA -0.041 nan 4.420 nan 0.000 0.230 86 P C -0.303 176.962 177.300 -0.059 0.000 1.158 86 P CA 0.889 63.830 63.100 -0.265 0.000 0.769 86 P CB 0.291 31.814 31.700 -0.295 0.000 0.807 87 N N -0.282 118.531 118.700 0.188 0.000 2.279 87 N HA 0.062 4.802 4.740 0.000 0.000 0.226 87 N C -0.210 175.405 175.510 0.174 0.000 1.126 87 N CA -0.035 53.124 53.050 0.182 0.000 0.846 87 N CB 0.248 38.846 38.487 0.185 0.000 1.050 87 N HN 0.172 nan 8.380 nan 0.000 0.502 88 T N -2.175 112.478 114.554 0.164 0.000 2.887 88 T HA 0.413 4.763 4.350 0.000 0.000 0.288 88 T C -0.114 174.692 174.700 0.176 0.000 1.021 88 T CA -0.947 61.296 62.100 0.238 0.000 1.000 88 T CB 1.752 70.741 68.868 0.201 0.000 1.034 88 T HN -0.077 nan 8.240 nan 0.000 0.467 89 I N 2.247 122.974 120.570 0.262 0.000 2.752 89 I HA 0.070 4.240 4.170 0.000 0.000 0.289 89 I C 0.703 176.902 176.117 0.136 0.000 1.197 89 I CA 0.217 61.628 61.300 0.185 0.000 1.432 89 I CB 0.393 38.535 38.000 0.237 0.000 1.359 89 I HN 0.822 nan 8.210 nan 0.000 0.571 90 Q N 6.624 126.483 119.800 0.098 0.000 2.293 90 Q HA 0.038 4.378 4.340 0.000 0.000 0.263 90 Q C -1.486 174.602 176.000 0.146 0.000 1.002 90 Q CA -0.411 55.445 55.803 0.088 0.000 0.910 90 Q CB 0.497 29.265 28.738 0.050 0.000 1.185 90 Q HN 0.687 nan 8.270 nan 0.000 0.401 91 Y N 4.353 124.656 120.300 0.005 0.000 2.316 91 Y HA 0.215 4.765 4.550 0.000 0.000 0.331 91 Y C -0.033 175.890 175.900 0.038 0.000 1.083 91 Y CA -0.136 57.971 58.100 0.012 0.000 1.206 91 Y CB 0.899 39.339 38.460 -0.034 0.000 1.195 91 Y HN 0.711 nan 8.280 nan 0.000 0.497 92 R N 3.507 123.714 120.500 -0.489 0.000 2.437 92 R HA 0.413 4.754 4.340 0.000 0.000 0.257 92 R C 0.072 176.111 176.300 -0.436 0.000 0.927 92 R CA 0.284 56.173 56.100 -0.352 0.000 1.078 92 R CB 0.609 30.875 30.300 -0.058 0.000 1.161 92 R HN 0.967 nan 8.270 nan 0.000 0.529 93 G N 0.686 108.795 108.800 -1.153 0.000 2.381 93 G HA2 -0.058 3.902 3.960 0.000 0.000 0.672 93 G HA3 -0.058 3.902 3.960 0.000 0.000 0.672 93 G C -0.926 173.859 174.900 -0.193 0.000 1.324 93 G CA -0.712 44.054 45.100 -0.558 0.000 0.975 93 G HN 0.262 nan 8.290 nan 0.000 0.593 94 C N -1.461 117.714 119.300 -0.209 0.000 2.994 94 C HA 0.981 5.441 4.460 0.000 0.000 0.305 94 C C -0.722 174.210 174.990 -0.096 0.000 1.251 94 C CA -1.505 57.499 59.018 -0.024 0.000 1.478 94 C CB 0.774 28.425 27.740 -0.148 0.000 1.922 94 C HN 1.094 nan 8.230 nan 0.000 0.472 95 Y N 0.393 121.045 120.300 0.587 0.000 2.662 95 Y HA 0.878 5.428 4.550 0.000 0.000 0.335 95 Y C -0.397 175.858 175.900 0.592 0.000 1.066 95 Y CA -1.454 56.976 58.100 0.550 0.000 1.116 95 Y CB 1.327 39.928 38.460 0.234 0.000 1.308 95 Y HN 0.702 nan 8.280 nan 0.000 0.502 96 L N 1.851 123.333 121.223 0.431 0.000 2.476 96 L HA 0.715 5.055 4.340 0.000 0.000 0.269 96 L C -1.458 175.492 176.870 0.134 0.000 0.965 96 L CA -0.562 54.414 54.840 0.227 0.000 0.845 96 L CB 1.524 43.472 42.059 -0.185 0.000 1.259 96 L HN 0.646 nan 8.230 nan 0.000 0.403 97 R N 2.606 123.219 120.500 0.189 0.000 2.535 97 R HA 0.486 4.827 4.340 0.000 0.000 0.274 97 R C -1.127 175.228 176.300 0.090 0.000 1.090 97 R CA -0.685 55.469 56.100 0.089 0.000 0.930 97 R CB 1.255 31.585 30.300 0.049 0.000 1.223 97 R HN 0.625 nan 8.270 nan 0.000 0.441 98 E N 4.324 124.472 120.200 -0.086 0.000 2.222 98 E HA -0.268 4.082 4.350 0.000 0.000 0.189 98 E C -0.735 175.739 176.600 -0.210 0.000 1.415 98 E CA 0.932 57.213 56.400 -0.197 0.000 0.689 98 E CB -1.014 28.679 29.700 -0.012 0.000 1.107 98 E HN 0.772 nan 8.360 nan 0.000 0.350 99 H N -2.936 116.040 119.070 -0.158 0.000 2.731 99 H HA -0.167 4.390 4.556 0.000 0.000 0.305 99 H C -0.359 174.692 175.328 -0.462 0.000 1.132 99 H CA 1.593 57.249 56.048 -0.652 0.000 1.148 99 H CB -1.962 27.418 29.762 -0.638 0.000 1.379 99 H HN 0.315 nan 8.280 nan 0.000 0.398 100 T N -0.211 114.422 114.554 0.132 0.000 2.949 100 T HA 0.645 4.996 4.350 0.000 0.000 0.300 100 T C 0.181 175.246 174.700 0.607 0.000 0.988 100 T CA -0.037 62.267 62.100 0.340 0.000 0.993 100 T CB 2.002 71.032 68.868 0.271 0.000 0.984 100 T HN 0.523 nan 8.240 nan 0.000 0.442 101 A N 2.782 126.006 122.820 0.674 0.000 2.301 101 A HA 0.659 4.979 4.320 0.000 0.000 0.298 101 A C -1.154 176.841 177.584 0.684 0.000 1.185 101 A CA -0.616 51.877 52.037 0.760 0.000 0.830 101 A CB 0.298 19.739 19.000 0.734 0.000 1.112 101 A HN 0.806 nan 8.150 nan 0.000 0.508 102 W N 3.153 124.727 121.300 0.456 0.000 2.278 102 W HA 0.500 5.160 4.660 0.000 0.000 0.317 102 W C -0.566 176.166 176.519 0.355 0.000 1.030 102 W CA -0.538 57.019 57.345 0.353 0.000 1.334 102 W CB 0.918 30.581 29.460 0.338 0.000 1.215 102 W HN 0.381 nan 8.180 nan 0.000 0.405 103 L N 5.068 126.543 121.223 0.420 0.000 2.265 103 L HA 0.487 4.827 4.340 0.000 0.000 0.289 103 L C -0.044 177.006 176.870 0.299 0.000 1.033 103 L CA -1.039 54.017 54.840 0.361 0.000 0.814 103 L CB 0.556 42.765 42.059 0.249 0.000 1.203 103 L HN -0.031 nan 8.230 nan 0.000 0.423 104 V N 4.894 124.976 119.914 0.280 0.000 2.481 104 V HA 0.543 4.663 4.120 0.000 0.000 0.286 104 V C 0.309 176.477 176.094 0.124 0.000 1.042 104 V CA -0.294 62.088 62.300 0.136 0.000 0.928 104 V CB 1.706 33.605 31.823 0.127 0.000 0.986 104 V HN 0.770 nan 8.190 nan 0.000 0.462 105 M N 2.573 122.240 119.600 0.112 0.000 2.664 105 M HA 0.484 4.964 4.480 0.000 0.000 0.279 105 M C -0.429 175.940 176.300 0.115 0.000 1.275 105 M CA -0.801 54.579 55.300 0.133 0.000 0.829 105 M CB 2.177 34.879 32.600 0.170 0.000 1.727 105 M HN 0.774 nan 8.290 nan 0.000 0.459 106 E N 0.547 120.814 120.200 0.111 0.000 2.422 106 E HA 0.074 4.424 4.350 0.000 0.000 0.260 106 E C -1.483 175.216 176.600 0.164 0.000 1.108 106 E CA -0.316 56.155 56.400 0.118 0.000 0.943 106 E CB 0.658 30.410 29.700 0.087 0.000 0.961 106 E HN 0.551 nan 8.360 nan 0.000 0.443 107 Y N 1.288 121.617 120.300 0.048 0.000 2.313 107 Y HA 0.315 4.865 4.550 0.000 0.000 0.332 107 Y C -1.105 174.840 175.900 0.075 0.000 1.071 107 Y CA -1.215 56.925 58.100 0.068 0.000 1.169 107 Y CB 0.973 39.477 38.460 0.072 0.000 1.192 107 Y HN 0.568 nan 8.280 nan 0.000 0.487 108 C N 8.505 127.452 119.300 -0.589 0.000 2.319 108 C HA 0.229 4.689 4.460 0.000 0.000 0.323 108 C C 1.090 175.542 174.990 -0.896 0.000 1.277 108 C CA -1.149 57.562 59.018 -0.512 0.000 1.517 108 C CB -0.033 27.570 27.740 -0.228 0.000 2.206 108 C HN 0.941 nan 8.230 nan 0.000 0.486 109 L N 1.609 122.392 121.223 -0.734 0.000 2.362 109 L HA 0.353 4.693 4.340 0.000 0.000 0.219 109 L C 0.778 177.511 176.870 -0.229 0.000 1.134 109 L CA 0.742 55.302 54.840 -0.467 0.000 0.807 109 L CB -1.885 40.138 42.059 -0.060 0.000 0.927 109 L HN 0.773 nan 8.230 nan 0.000 0.447 110 G N -1.087 107.591 108.800 -0.204 0.000 2.632 110 G HA2 0.518 4.478 3.960 0.000 0.000 0.292 110 G HA3 0.518 4.478 3.960 0.000 0.000 0.292 110 G C -1.187 173.645 174.900 -0.113 0.000 1.465 110 G CA 0.023 45.042 45.100 -0.136 0.000 0.824 110 G HN 0.332 nan 8.290 nan 0.000 0.509 111 S N -0.288 115.356 115.700 -0.094 0.000 2.713 111 S HA 0.686 5.157 4.470 0.000 0.000 0.283 111 S C 1.680 176.242 174.600 -0.062 0.000 1.161 111 S CA 0.419 58.571 58.200 -0.081 0.000 0.999 111 S CB 1.710 64.861 63.200 -0.082 0.000 1.039 111 S HN 1.834 nan 8.310 nan 0.000 0.548 112 A N 1.013 123.800 122.820 -0.055 0.000 1.972 112 A HA -0.005 4.315 4.320 0.000 0.000 0.219 112 A C 2.370 179.944 177.584 -0.017 0.000 1.169 112 A CA 1.876 53.894 52.037 -0.031 0.000 0.635 112 A CB -1.484 17.498 19.000 -0.030 0.000 0.810 112 A HN 0.927 nan 8.150 nan 0.000 0.446 113 S N -0.068 115.614 115.700 -0.029 0.000 2.368 113 S HA -0.190 4.280 4.470 0.000 0.000 0.225 113 S C 1.644 176.228 174.600 -0.027 0.000 1.030 113 S CA 1.678 59.868 58.200 -0.016 0.000 0.999 113 S CB -0.526 62.656 63.200 -0.030 0.000 0.844 113 S HN 0.590 nan 8.310 nan 0.000 0.459 114 D N 1.435 121.806 120.400 -0.049 0.000 2.149 114 D HA -0.073 4.567 4.640 0.000 0.000 0.198 114 D C 1.997 178.255 176.300 -0.071 0.000 0.990 114 D CA 0.939 54.897 54.000 -0.069 0.000 0.839 114 D CB -0.420 40.325 40.800 -0.091 0.000 0.948 114 D HN 0.416 nan 8.370 nan 0.000 0.460 115 L N 0.299 121.499 121.223 -0.039 0.000 2.046 115 L HA -0.148 4.192 4.340 0.000 0.000 0.208 115 L C 2.615 179.506 176.870 0.036 0.000 1.077 115 L CA 0.756 55.596 54.840 0.000 0.000 0.747 115 L CB -0.477 41.618 42.059 0.061 0.000 0.896 115 L HN 0.044 nan 8.230 nan 0.000 0.432 116 L N -0.551 120.693 121.223 0.035 0.000 2.083 116 L HA -0.189 4.151 4.340 0.000 0.000 0.209 116 L C 2.547 179.425 176.870 0.013 0.000 1.083 116 L CA 1.226 56.094 54.840 0.048 0.000 0.752 116 L CB -0.449 41.631 42.059 0.036 0.000 0.899 116 L HN 0.304 nan 8.230 nan 0.000 0.433 117 E N -0.420 119.766 120.200 -0.025 0.000 2.107 117 E HA -0.149 4.201 4.350 0.000 0.000 0.191 117 E C 2.318 178.870 176.600 -0.079 0.000 0.982 117 E CA 0.986 57.361 56.400 -0.041 0.000 0.809 117 E CB 0.053 29.726 29.700 -0.046 0.000 0.756 117 E HN 0.263 nan 8.360 nan 0.000 0.459 118 V N 1.257 121.077 119.914 -0.158 0.000 2.358 118 V HA -0.218 3.903 4.120 0.000 0.000 0.246 118 V C 1.911 177.829 176.094 -0.294 0.000 1.047 118 V CA 1.675 63.811 62.300 -0.273 0.000 1.035 118 V CB -0.446 31.107 31.823 -0.450 0.000 0.658 118 V HN 0.336 nan 8.190 nan 0.000 0.452 119 H N -0.451 118.617 119.070 -0.004 0.000 2.563 119 H HA 0.162 4.718 4.556 0.000 0.000 0.264 119 H C 0.898 176.229 175.328 0.005 0.000 0.957 119 H CA 0.109 56.159 56.048 0.003 0.000 1.173 119 H CB 0.155 29.922 29.762 0.009 0.000 1.420 119 H HN 0.295 nan 8.280 nan 0.000 0.551 120 K N 0.868 121.315 120.400 0.079 0.000 3.035 120 K HA -0.192 4.128 4.320 0.000 0.000 0.262 120 K C -0.267 176.373 176.600 0.066 0.000 1.024 120 K CA 0.700 57.017 56.287 0.049 0.000 0.748 120 K CB -1.234 31.284 32.500 0.030 0.000 1.247 120 K HN 0.484 nan 8.250 nan 0.000 0.482 121 K N -0.818 119.641 120.400 0.099 0.000 2.556 121 K HA 0.410 4.730 4.320 0.000 0.000 0.274 121 K C -2.769 173.897 176.600 0.110 0.000 0.966 121 K CA -1.914 54.428 56.287 0.090 0.000 0.865 121 K CB 2.477 35.026 32.500 0.082 0.000 1.444 121 K HN -0.277 nan 8.250 nan 0.000 0.433 122 P HA 0.167 nan 4.420 nan 0.000 0.274 122 P C -0.560 176.845 177.300 0.175 0.000 1.246 122 P CA -0.402 62.806 63.100 0.180 0.000 0.795 122 P CB 0.510 32.396 31.700 0.309 0.000 1.006 123 L N 0.691 122.007 121.223 0.156 0.000 2.466 123 L HA 0.156 4.497 4.340 0.000 0.000 0.257 123 L C 1.081 178.065 176.870 0.189 0.000 1.189 123 L CA -0.374 54.534 54.840 0.113 0.000 0.813 123 L CB -0.086 42.009 42.059 0.060 0.000 1.118 123 L HN 0.366 nan 8.230 nan 0.000 0.471 124 Q N 0.354 120.230 119.800 0.126 0.000 2.394 124 Q HA -0.018 4.323 4.340 0.000 0.000 0.248 124 Q C 0.761 176.879 176.000 0.197 0.000 0.992 124 Q CA -0.082 55.827 55.803 0.177 0.000 0.888 124 Q CB 1.042 29.829 28.738 0.081 0.000 1.257 124 Q HN 0.520 nan 8.270 nan 0.000 0.462 125 E N 1.244 121.641 120.200 0.328 0.000 2.085 125 E HA -0.219 4.131 4.350 0.000 0.000 0.194 125 E C 1.666 178.282 176.600 0.027 0.000 0.994 125 E CA 1.177 57.714 56.400 0.229 0.000 0.801 125 E CB 0.126 30.079 29.700 0.422 0.000 0.743 125 E HN 0.530 nan 8.360 nan 0.000 0.453 126 V N 0.925 120.857 119.914 0.031 0.000 2.490 126 V HA -0.255 3.865 4.120 0.000 0.000 0.250 126 V C 1.673 177.705 176.094 -0.103 0.000 1.061 126 V CA 2.268 64.535 62.300 -0.055 0.000 1.064 126 V CB -0.264 31.546 31.823 -0.021 0.000 0.670 126 V HN 0.312 nan 8.190 nan 0.000 0.461 127 E N -0.221 119.944 120.200 -0.058 0.000 2.072 127 E HA -0.134 4.216 4.350 0.000 0.000 0.190 127 E C 2.133 178.664 176.600 -0.115 0.000 0.982 127 E CA 1.574 57.933 56.400 -0.069 0.000 0.803 127 E CB -0.170 29.513 29.700 -0.028 0.000 0.755 127 E HN 0.621 nan 8.360 nan 0.000 0.453 128 I N 1.275 121.763 120.570 -0.137 0.000 2.286 128 I HA -0.264 3.906 4.170 0.000 0.000 0.248 128 I C 2.531 178.463 176.117 -0.307 0.000 1.115 128 I CA 0.863 62.040 61.300 -0.204 0.000 1.392 128 I CB -0.306 37.499 38.000 -0.325 0.000 1.065 128 I HN 0.090 nan 8.210 nan 0.000 0.418 129 A N 0.826 123.371 122.820 -0.458 0.000 1.877 129 A HA -0.140 4.180 4.320 0.000 0.000 0.216 129 A C 2.563 179.845 177.584 -0.503 0.000 1.186 129 A CA 1.816 53.310 52.037 -0.905 0.000 0.620 129 A CB -0.803 17.551 19.000 -1.078 0.000 0.822 129 A HN 0.417 nan 8.150 nan 0.000 0.443 130 A N -0.680 121.965 122.820 -0.292 0.000 1.902 130 A HA 0.019 4.339 4.320 0.000 0.000 0.217 130 A C 2.235 179.749 177.584 -0.116 0.000 1.181 130 A CA 1.763 53.707 52.037 -0.155 0.000 0.623 130 A CB -0.877 18.056 19.000 -0.111 0.000 0.818 130 A HN 0.370 nan 8.150 nan 0.000 0.443 131 V N -0.344 119.495 119.914 -0.124 0.000 2.358 131 V HA -0.206 3.914 4.120 0.000 0.000 0.246 131 V C 2.754 178.801 176.094 -0.077 0.000 1.047 131 V CA 2.441 64.690 62.300 -0.086 0.000 1.035 131 V CB -1.138 30.642 31.823 -0.071 0.000 0.658 131 V HN 0.606 nan 8.190 nan 0.000 0.452 132 T N -1.308 113.174 114.554 -0.121 0.000 2.746 132 T HA -0.241 4.109 4.350 0.000 0.000 0.267 132 T C 1.934 176.611 174.700 -0.038 0.000 1.039 132 T CA 1.898 63.941 62.100 -0.095 0.000 1.142 132 T CB -0.388 68.359 68.868 -0.201 0.000 0.866 132 T HN 0.527 nan 8.240 nan 0.000 0.444 133 H N 1.166 120.099 119.070 -0.228 0.000 2.319 133 H HA -0.009 4.547 4.556 0.000 0.000 0.299 133 H C 2.436 177.724 175.328 -0.067 0.000 1.092 133 H CA 1.766 57.717 56.048 -0.162 0.000 1.302 133 H CB -0.926 28.710 29.762 -0.211 0.000 1.373 133 H HN 0.366 nan 8.280 nan 0.000 0.497 134 G N -0.193 108.587 108.800 -0.033 0.000 2.421 134 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 134 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 134 G C 1.979 176.871 174.900 -0.013 0.000 1.171 134 G CA 1.379 46.436 45.100 -0.071 0.000 0.775 134 G HN 0.617 nan 8.290 nan 0.000 0.543 135 A N 0.315 123.132 122.820 -0.005 0.000 1.933 135 A HA 0.065 4.385 4.320 0.000 0.000 0.218 135 A C 2.352 179.949 177.584 0.023 0.000 1.175 135 A CA 1.687 53.721 52.037 -0.005 0.000 0.628 135 A CB -0.420 18.567 19.000 -0.023 0.000 0.814 135 A HN 0.443 nan 8.150 nan 0.000 0.444 136 L N -0.130 121.138 121.223 0.075 0.000 2.046 136 L HA -0.202 4.139 4.340 0.000 0.000 0.208 136 L C 2.433 179.353 176.870 0.082 0.000 1.077 136 L CA 2.328 57.244 54.840 0.127 0.000 0.747 136 L CB -0.794 41.403 42.059 0.231 0.000 0.896 136 L HN 0.506 nan 8.230 nan 0.000 0.432 137 Q N -0.723 119.116 119.800 0.066 0.000 2.096 137 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 137 Q C 2.075 178.007 176.000 -0.115 0.000 0.982 137 Q CA 1.488 57.312 55.803 0.034 0.000 0.850 137 Q CB -0.585 28.195 28.738 0.069 0.000 0.901 137 Q HN 0.717 nan 8.270 nan 0.000 0.422 138 G N 0.614 109.360 108.800 -0.091 0.000 2.422 138 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 138 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 138 G C 1.378 176.239 174.900 -0.065 0.000 1.146 138 G CA 0.459 45.478 45.100 -0.135 0.000 0.769 138 G HN 0.171 nan 8.290 nan 0.000 0.547 139 L N 0.567 121.738 121.223 -0.087 0.000 2.056 139 L HA -0.018 4.323 4.340 0.000 0.000 0.207 139 L C 3.410 180.031 176.870 -0.416 0.000 1.078 139 L CA 0.976 55.658 54.840 -0.264 0.000 0.749 139 L CB -0.416 41.543 42.059 -0.167 0.000 0.901 139 L HN 0.299 nan 8.230 nan 0.000 0.433 140 A N -0.626 122.119 122.820 -0.126 0.000 1.933 140 A HA -0.292 4.028 4.320 0.000 0.000 0.218 140 A C 2.188 179.764 177.584 -0.013 0.000 1.175 140 A CA 1.667 53.702 52.037 -0.002 0.000 0.628 140 A CB -0.859 18.186 19.000 0.075 0.000 0.814 140 A HN 0.518 nan 8.150 nan 0.000 0.444 141 Y N 0.458 120.639 120.300 -0.198 0.000 2.163 141 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 141 Y C 1.927 177.832 175.900 0.009 0.000 1.136 141 Y CA 1.869 59.880 58.100 -0.148 0.000 1.147 141 Y CB -0.344 37.828 38.460 -0.480 0.000 0.987 141 Y HN 0.200 nan 8.280 nan 0.000 0.509 142 L N -0.493 120.722 121.223 -0.014 0.000 2.042 142 L HA -0.286 4.054 4.340 0.000 0.000 0.210 142 L C 2.424 179.307 176.870 0.021 0.000 1.076 142 L CA 1.983 56.824 54.840 0.003 0.000 0.749 142 L CB -0.847 41.304 42.059 0.153 0.000 0.893 142 L HN 0.389 nan 8.230 nan 0.000 0.432 143 H N -0.955 118.141 119.070 0.043 0.000 2.387 143 H HA -0.144 4.412 4.556 0.000 0.000 0.299 143 H C 2.560 177.848 175.328 -0.068 0.000 1.090 143 H CA 1.178 57.238 56.048 0.020 0.000 1.332 143 H CB 0.061 29.849 29.762 0.043 0.000 1.386 143 H HN 0.413 nan 8.280 nan 0.000 0.516 144 S N 0.431 116.100 115.700 -0.051 0.000 2.419 144 S HA -0.195 4.276 4.470 0.000 0.000 0.235 144 S C 1.156 175.499 174.600 -0.429 0.000 1.019 144 S CA 1.350 59.408 58.200 -0.236 0.000 0.982 144 S CB -0.325 62.679 63.200 -0.327 0.000 0.789 144 S HN 0.556 nan 8.310 nan 0.000 0.490 145 H N 1.352 120.324 119.070 -0.163 0.000 2.505 145 H HA 0.429 4.985 4.556 0.000 0.000 0.289 145 H C 0.314 175.594 175.328 -0.080 0.000 1.052 145 H CA -0.211 55.737 56.048 -0.167 0.000 1.156 145 H CB -0.322 29.259 29.762 -0.301 0.000 1.507 145 H HN 0.384 nan 8.280 nan 0.000 0.548 146 N N 0.818 119.535 118.700 0.028 0.000 2.735 146 N HA -0.184 4.556 4.740 0.000 0.000 0.248 146 N C -0.754 174.824 175.510 0.113 0.000 1.083 146 N CA 0.364 53.451 53.050 0.062 0.000 0.703 146 N CB -0.560 37.942 38.487 0.024 0.000 1.005 146 N HN 0.387 nan 8.380 nan 0.000 0.550 147 M N 0.367 120.074 119.600 0.178 0.000 2.706 147 M HA 0.628 5.109 4.480 0.000 0.000 0.304 147 M C 0.000 176.502 176.300 0.336 0.000 1.217 147 M CA -0.412 55.045 55.300 0.261 0.000 0.922 147 M CB 1.795 34.593 32.600 0.330 0.000 1.637 147 M HN -0.025 nan 8.290 nan 0.000 0.492 148 I N -0.294 120.470 120.570 0.324 0.000 2.619 148 I HA 0.202 4.372 4.170 0.000 0.000 0.292 148 I C 0.531 176.810 176.117 0.269 0.000 1.100 148 I CA -0.644 60.862 61.300 0.343 0.000 1.043 148 I CB 2.041 40.211 38.000 0.284 0.000 1.239 148 I HN 0.777 nan 8.210 nan 0.000 0.420 149 H N 6.190 125.373 119.070 0.188 0.000 2.307 149 H HA 0.093 4.649 4.556 0.000 0.000 0.303 149 H C 0.832 176.146 175.328 -0.023 0.000 1.073 149 H CA 1.999 58.073 56.048 0.045 0.000 1.338 149 H CB 0.495 30.253 29.762 -0.007 0.000 1.389 149 H HN 0.618 nan 8.280 nan 0.000 0.503 150 R N -0.534 120.110 120.500 0.240 0.000 3.922 150 R HA -0.168 4.172 4.340 0.000 0.000 0.447 150 R C -0.552 175.811 176.300 0.104 0.000 1.035 150 R CA 1.104 57.276 56.100 0.119 0.000 1.289 150 R CB -1.607 28.718 30.300 0.042 0.000 1.906 150 R HN 0.331 nan 8.270 nan 0.000 0.540 151 D N 0.302 120.883 120.400 0.301 0.000 3.078 151 D HA 0.170 4.810 4.640 0.000 0.000 0.363 151 D C -0.768 175.511 176.300 -0.036 0.000 1.391 151 D CA -0.128 53.930 54.000 0.095 0.000 0.754 151 D CB 0.786 41.586 40.800 0.001 0.000 1.238 151 D HN -0.029 nan 8.370 nan 0.000 0.500 152 V N 2.415 122.249 119.914 -0.134 0.000 2.508 152 V HA 0.350 4.470 4.120 0.000 0.000 0.281 152 V C 0.442 176.354 176.094 -0.303 0.000 1.041 152 V CA 0.424 62.530 62.300 -0.323 0.000 1.016 152 V CB 0.802 32.502 31.823 -0.204 0.000 0.984 152 V HN 0.312 nan 8.190 nan 0.000 0.478 153 K N 3.481 123.630 120.400 -0.419 0.000 2.642 153 K HA 0.681 5.001 4.320 0.000 0.000 0.290 153 K C 0.424 176.830 176.600 -0.324 0.000 1.006 153 K CA -0.290 55.613 56.287 -0.640 0.000 0.869 153 K CB 1.412 33.012 32.500 -1.500 0.000 1.499 153 K HN 0.337 nan 8.250 nan 0.000 0.403 154 A N 0.865 123.587 122.820 -0.164 0.000 1.978 154 A HA -0.058 4.262 4.320 0.000 0.000 0.220 154 A C 1.969 179.477 177.584 -0.128 0.000 1.170 154 A CA 2.144 54.133 52.037 -0.080 0.000 0.636 154 A CB -1.330 17.681 19.000 0.018 0.000 0.810 154 A HN 0.873 nan 8.150 nan 0.000 0.448 155 G N -0.641 108.046 108.800 -0.187 0.000 2.470 155 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 155 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 155 G C 0.994 175.799 174.900 -0.159 0.000 1.121 155 G CA 0.890 45.895 45.100 -0.158 0.000 0.766 155 G HN 0.531 nan 8.290 nan 0.000 0.553 156 N N -0.009 118.568 118.700 -0.205 0.000 2.238 156 N HA 0.236 4.976 4.740 0.000 0.000 0.222 156 N C -0.311 175.091 175.510 -0.180 0.000 1.133 156 N CA -0.045 52.894 53.050 -0.186 0.000 0.854 156 N CB 0.840 39.203 38.487 -0.207 0.000 1.041 156 N HN 0.242 nan 8.380 nan 0.000 0.510 157 I N 1.794 122.275 120.570 -0.148 0.000 2.354 157 I HA 0.290 4.460 4.170 0.000 0.000 0.286 157 I C -0.367 175.698 176.117 -0.086 0.000 1.007 157 I CA -0.519 60.712 61.300 -0.115 0.000 1.167 157 I CB 1.231 39.170 38.000 -0.101 0.000 1.320 157 I HN -0.292 nan 8.210 nan 0.000 0.458 158 L N 6.212 127.393 121.223 -0.071 0.000 2.334 158 L HA 0.553 4.893 4.340 0.000 0.000 0.275 158 L C -0.638 176.193 176.870 -0.065 0.000 1.036 158 L CA -0.994 53.804 54.840 -0.071 0.000 0.807 158 L CB 1.395 43.414 42.059 -0.067 0.000 1.231 158 L HN 0.302 nan 8.230 nan 0.000 0.438 159 L N 1.784 122.959 121.223 -0.079 0.000 2.334 159 L HA 0.605 4.945 4.340 0.000 0.000 0.276 159 L C 0.044 176.861 176.870 -0.088 0.000 1.014 159 L CA -0.075 54.724 54.840 -0.068 0.000 0.815 159 L CB 1.588 43.613 42.059 -0.056 0.000 1.268 159 L HN 0.813 nan 8.230 nan 0.000 0.428 160 S N 1.038 116.701 115.700 -0.061 0.000 2.546 160 S HA 0.610 5.080 4.470 0.000 0.000 0.274 160 S C -0.668 173.921 174.600 -0.018 0.000 1.121 160 S CA -0.932 57.235 58.200 -0.056 0.000 0.887 160 S CB 2.274 65.448 63.200 -0.043 0.000 1.094 160 S HN 0.542 nan 8.310 nan 0.000 0.474 161 E N 1.913 122.118 120.200 0.008 0.000 2.374 161 E HA 0.229 4.579 4.350 0.000 0.000 0.260 161 E C -1.219 175.394 176.600 0.021 0.000 1.101 161 E CA -1.936 54.477 56.400 0.023 0.000 0.907 161 E CB 0.372 30.103 29.700 0.051 0.000 1.014 161 E HN 0.596 nan 8.360 nan 0.000 0.427 162 P HA -0.018 nan 4.420 nan 0.000 0.226 162 P C 0.091 177.391 177.300 0.000 0.000 1.153 162 P CA 0.587 63.693 63.100 0.011 0.000 0.777 162 P CB 0.397 32.101 31.700 0.007 0.000 0.794 163 G N -0.229 108.565 108.800 -0.009 0.000 3.405 163 G HA2 0.325 4.285 3.960 0.000 0.000 0.237 163 G HA3 0.325 4.285 3.960 0.000 0.000 0.237 163 G C -1.734 173.149 174.900 -0.029 0.000 3.921 163 G CA -0.521 44.569 45.100 -0.018 0.000 0.434 163 G HN 0.215 nan 8.290 nan 0.000 0.286 164 L N 1.237 122.441 121.223 -0.031 0.000 2.371 164 L HA 0.925 5.265 4.340 0.000 0.000 0.262 164 L C -0.612 176.235 176.870 -0.038 0.000 1.006 164 L CA -1.309 53.508 54.840 -0.039 0.000 0.818 164 L CB 2.328 44.365 42.059 -0.036 0.000 1.354 164 L HN 0.530 nan 8.230 nan 0.000 0.415 165 V N 3.834 123.724 119.914 -0.040 0.000 2.435 165 V HA 0.661 4.781 4.120 0.000 0.000 0.290 165 V C -0.955 175.129 176.094 -0.016 0.000 1.030 165 V CA -0.288 61.990 62.300 -0.036 0.000 0.881 165 V CB 1.336 33.132 31.823 -0.045 0.000 0.983 165 V HN 0.851 nan 8.190 nan 0.000 0.445 166 K N 6.483 126.878 120.400 -0.009 0.000 2.422 166 K HA 0.569 4.889 4.320 0.000 0.000 0.251 166 K C -1.285 175.330 176.600 0.025 0.000 0.933 166 K CA -0.769 55.535 56.287 0.028 0.000 0.798 166 K CB 2.601 35.125 32.500 0.040 0.000 1.238 166 K HN 0.642 nan 8.250 nan 0.000 0.428 167 L N 1.944 123.210 121.223 0.072 0.000 2.380 167 L HA 0.352 4.692 4.340 0.000 0.000 0.273 167 L C 0.765 177.662 176.870 0.045 0.000 1.138 167 L CA -0.052 54.795 54.840 0.011 0.000 0.832 167 L CB 0.821 42.919 42.059 0.064 0.000 1.124 167 L HN 0.832 nan 8.230 nan 0.000 0.454 168 G N 0.446 109.181 108.800 -0.108 0.000 3.108 168 G HA2 0.317 4.277 3.960 0.000 0.000 0.268 168 G HA3 0.317 4.277 3.960 0.000 0.000 0.268 168 G C -0.834 173.879 174.900 -0.312 0.000 1.361 168 G CA -0.404 44.636 45.100 -0.101 0.000 1.047 168 G HN 0.614 nan 8.290 nan 0.000 0.540 169 D N -1.379 118.891 120.400 -0.216 0.000 3.301 169 D HA -0.178 4.463 4.640 0.000 0.000 0.220 169 D C -0.103 175.862 176.300 -0.558 0.000 1.173 169 D CA 0.348 54.185 54.000 -0.271 0.000 0.974 169 D CB -0.815 39.872 40.800 -0.189 0.000 0.853 169 D HN 0.231 nan 8.370 nan 0.000 0.396 170 F N 0.298 120.074 119.950 -0.291 0.000 2.664 170 F HA 0.297 4.825 4.527 0.000 0.000 0.301 170 F C 2.357 177.841 175.800 -0.526 0.000 1.126 170 F CA 0.202 57.879 58.000 -0.538 0.000 1.373 170 F CB 0.429 39.134 39.000 -0.492 0.000 1.042 170 F HN 0.372 nan 8.300 nan 0.000 0.535 171 G N -0.681 107.949 108.800 -0.284 0.000 2.535 171 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 171 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 171 G C 1.442 176.217 174.900 -0.208 0.000 1.122 171 G CA 0.957 45.930 45.100 -0.212 0.000 0.769 171 G HN 0.353 nan 8.290 nan 0.000 0.549 172 S N -0.342 115.191 115.700 -0.278 0.000 2.603 172 S HA 0.567 5.037 4.470 0.000 0.000 0.232 172 S C 1.107 175.563 174.600 -0.239 0.000 1.016 172 S CA -0.035 58.041 58.200 -0.207 0.000 0.976 172 S CB 0.742 63.844 63.200 -0.164 0.000 0.921 172 S HN 0.601 nan 8.310 nan 0.000 0.516 173 A N 2.109 124.684 122.820 -0.407 0.000 2.466 173 A HA 0.528 4.848 4.320 0.000 0.000 0.238 173 A C 0.483 177.931 177.584 -0.227 0.000 1.074 173 A CA -0.005 51.772 52.037 -0.432 0.000 0.774 173 A CB 0.218 18.647 19.000 -0.952 0.000 1.015 173 A HN 0.293 nan 8.150 nan 0.000 0.498 174 S N 1.035 116.717 115.700 -0.030 0.000 2.472 174 S HA 0.443 4.913 4.470 0.000 0.000 0.303 174 S C 0.705 175.435 174.600 0.217 0.000 1.099 174 S CA -0.469 57.776 58.200 0.075 0.000 1.077 174 S CB 0.890 64.143 63.200 0.088 0.000 1.031 174 S HN 1.218 nan 8.310 nan 0.000 0.487 175 I N 2.716 123.412 120.570 0.211 0.000 3.793 175 I HA 0.437 4.608 4.170 0.000 0.000 0.315 175 I C -0.364 175.819 176.117 0.110 0.000 1.275 175 I CA 0.312 61.748 61.300 0.226 0.000 1.214 175 I CB -0.720 37.376 38.000 0.160 0.000 1.018 175 I HN 0.603 nan 8.210 nan 0.000 0.439 176 M N 1.772 121.422 119.600 0.083 0.000 2.413 176 M HA 0.737 5.217 4.480 0.000 0.000 0.287 176 M C -1.897 174.411 176.300 0.013 0.000 1.186 176 M CA -0.664 54.659 55.300 0.038 0.000 0.927 176 M CB 2.034 34.640 32.600 0.011 0.000 1.715 176 M HN 0.141 nan 8.290 nan 0.000 0.478 177 A N 4.897 127.719 122.820 0.003 0.000 2.350 177 A HA 0.993 5.313 4.320 0.000 0.000 0.324 177 A C -2.866 174.690 177.584 -0.047 0.000 1.118 177 A CA -1.414 50.605 52.037 -0.031 0.000 0.783 177 A CB 0.629 19.628 19.000 -0.001 0.000 1.236 177 A HN 0.615 nan 8.150 nan 0.000 0.457 178 P HA 0.533 nan 4.420 nan 0.000 0.274 178 P C -0.353 176.813 177.300 -0.223 0.000 1.237 178 P CA -0.033 62.977 63.100 -0.150 0.000 0.793 178 P CB 1.165 32.786 31.700 -0.132 0.000 0.977 179 A N 1.570 124.114 122.820 -0.461 0.000 2.435 179 A HA 0.801 5.121 4.320 0.000 0.000 0.296 179 A C -0.815 176.260 177.584 -0.848 0.000 1.147 179 A CA -0.400 51.317 52.037 -0.533 0.000 0.775 179 A CB 1.221 19.959 19.000 -0.436 0.000 1.340 179 A HN 0.710 nan 8.150 nan 0.000 0.427 183 V N 3.207 122.937 119.914 -0.305 0.000 3.120 183 V HA 1.106 5.226 4.120 0.000 0.000 0.303 183 V C -0.429 175.478 176.094 -0.311 0.000 1.238 183 V CA -0.041 62.088 62.300 -0.284 0.000 1.008 183 V CB 1.204 32.974 31.823 -0.089 0.000 1.064 183 V HN 1.971 nan 8.190 nan 0.000 0.434 184 G N 1.732 110.384 108.800 -0.246 0.000 2.320 184 G HA2 0.420 4.381 3.960 0.000 0.000 0.274 184 G HA3 0.420 4.381 3.960 0.000 0.000 0.274 184 G C -0.671 174.153 174.900 -0.126 0.000 1.324 184 G CA -0.083 44.924 45.100 -0.156 0.000 0.957 184 G HN 1.420 nan 8.290 nan 0.000 0.481 185 T N 2.821 117.367 114.554 -0.013 0.000 2.791 185 T HA 0.567 4.917 4.350 0.000 0.000 0.288 185 T C -1.411 173.385 174.700 0.160 0.000 0.999 185 T CA -0.667 61.478 62.100 0.076 0.000 0.952 185 T CB 2.161 71.101 68.868 0.120 0.000 0.938 185 T HN 0.282 nan 8.240 nan 0.000 0.444 186 P HA -0.277 nan 4.420 nan 0.000 0.224 186 P C 0.952 178.260 177.300 0.013 0.000 1.130 186 P CA 1.839 64.888 63.100 -0.086 0.000 0.976 186 P CB -0.091 31.443 31.700 -0.276 0.000 0.781 187 Y N -3.339 117.032 120.300 0.120 0.000 2.315 187 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 187 Y C 2.360 178.161 175.900 -0.164 0.000 1.154 187 Y CA 0.282 58.288 58.100 -0.156 0.000 1.229 187 Y CB -0.576 37.520 38.460 -0.608 0.000 0.980 187 Y HN 0.163 nan 8.280 nan 0.000 0.540 188 W N -0.865 120.580 121.300 0.242 0.000 3.211 188 W HA 0.214 4.874 4.660 0.000 0.000 0.292 188 W C 0.087 176.756 176.519 0.250 0.000 1.268 188 W CA -0.134 57.348 57.345 0.228 0.000 1.702 188 W CB 0.033 29.578 29.460 0.142 0.000 1.092 188 W HN 0.000 nan 8.180 nan 0.000 0.643 189 M N 0.871 120.657 119.600 0.309 0.000 2.239 189 M HA 0.256 4.736 4.480 0.000 0.000 0.348 189 M C 0.704 176.949 176.300 -0.091 0.000 1.239 189 M CA 0.094 55.450 55.300 0.093 0.000 1.114 189 M CB 0.655 33.229 32.600 -0.044 0.000 1.641 189 M HN -0.249 nan 8.290 nan 0.000 0.453 190 A N 4.643 127.266 122.820 -0.327 0.000 2.386 190 A HA 0.355 4.675 4.320 0.000 0.000 0.248 190 A C -1.818 175.352 177.584 -0.690 0.000 1.082 190 A CA -1.377 50.090 52.037 -0.950 0.000 0.789 190 A CB -0.261 18.415 19.000 -0.539 0.000 1.025 190 A HN 0.620 nan 8.150 nan 0.000 0.490 191 P HA -0.212 nan 4.420 nan 0.000 0.215 191 P C 1.326 178.457 177.300 -0.281 0.000 1.153 191 P CA 1.685 64.508 63.100 -0.463 0.000 0.853 191 P CB 0.042 31.457 31.700 -0.474 0.000 0.788 192 E N -0.119 119.919 120.200 -0.270 0.000 2.209 192 E HA -0.119 4.231 4.350 0.000 0.000 0.196 192 E C 1.798 178.338 176.600 -0.100 0.000 0.993 192 E CA 1.315 57.641 56.400 -0.124 0.000 0.819 192 E CB -1.326 28.346 29.700 -0.047 0.000 0.745 192 E HN 0.115 nan 8.360 nan 0.000 0.477 193 V N 1.655 121.405 119.914 -0.272 0.000 2.379 193 V HA -0.174 3.947 4.120 0.000 0.000 0.245 193 V C 2.546 178.672 176.094 0.053 0.000 1.044 193 V CA 1.286 63.393 62.300 -0.321 0.000 1.036 193 V CB -0.390 31.114 31.823 -0.531 0.000 0.664 193 V HN 0.189 nan 8.190 nan 0.000 0.453 194 I N -0.538 120.064 120.570 0.053 0.000 2.252 194 I HA -0.215 3.955 4.170 0.000 0.000 0.245 194 I C 2.290 178.419 176.117 0.020 0.000 1.102 194 I CA 1.096 62.504 61.300 0.180 0.000 1.385 194 I CB -0.305 37.742 38.000 0.077 0.000 1.064 194 I HN 0.261 nan 8.210 nan 0.000 0.414 195 L N 0.860 122.070 121.223 -0.022 0.000 2.127 195 L HA -0.164 4.176 4.340 0.000 0.000 0.211 195 L C 2.669 179.542 176.870 0.004 0.000 1.089 195 L CA 1.878 56.697 54.840 -0.034 0.000 0.757 195 L CB -1.366 40.668 42.059 -0.042 0.000 0.899 195 L HN 0.204 nan 8.230 nan 0.000 0.434 196 A N -1.382 121.484 122.820 0.077 0.000 2.131 196 A HA -0.240 4.080 4.320 0.000 0.000 0.220 196 A C 2.306 179.922 177.584 0.055 0.000 1.158 196 A CA 1.452 53.564 52.037 0.125 0.000 0.665 196 A CB -0.583 18.590 19.000 0.289 0.000 0.795 196 A HN 0.418 nan 8.150 nan 0.000 0.460 197 M N -0.576 119.002 119.600 -0.037 0.000 2.255 197 M HA -0.185 4.296 4.480 0.000 0.000 0.259 197 M C 1.677 177.903 176.300 -0.124 0.000 1.071 197 M CA 1.731 56.901 55.300 -0.217 0.000 1.074 197 M CB -0.333 32.013 32.600 -0.423 0.000 1.384 197 M HN 0.557 nan 8.290 nan 0.000 0.415 198 D N 0.153 120.511 120.400 -0.070 0.000 2.306 198 D HA 0.045 4.685 4.640 0.000 0.000 0.282 198 D C -0.406 175.882 176.300 -0.019 0.000 1.195 198 D CA 0.759 54.731 54.000 -0.047 0.000 0.955 198 D CB 0.475 41.252 40.800 -0.038 0.000 0.921 198 D HN -0.025 nan 8.370 nan 0.000 0.269 199 E N -1.132 119.064 120.200 -0.006 0.000 2.642 199 E HA 0.611 4.961 4.350 0.000 0.000 0.284 199 E C -0.537 176.070 176.600 0.011 0.000 1.039 199 E CA -0.408 55.996 56.400 0.006 0.000 0.777 199 E CB 1.357 31.056 29.700 -0.001 0.000 1.473 199 E HN 0.361 nan 8.360 nan 0.000 0.388 200 G N 1.260 110.079 108.800 0.032 0.000 3.021 200 G HA2 0.682 4.642 3.960 0.000 0.000 0.290 200 G HA3 0.682 4.642 3.960 0.000 0.000 0.290 200 G C -0.987 173.934 174.900 0.034 0.000 1.291 200 G CA -0.466 44.654 45.100 0.033 0.000 0.834 200 G HN 0.239 nan 8.290 nan 0.000 0.564 201 Q N -1.545 118.274 119.800 0.031 0.000 2.553 201 Q HA 0.602 4.942 4.340 0.000 0.000 0.293 201 Q C -1.814 174.207 176.000 0.035 0.000 1.038 201 Q CA -0.868 54.895 55.803 -0.066 0.000 0.777 201 Q CB 3.056 31.732 28.738 -0.104 0.000 1.487 201 Q HN 0.758 nan 8.270 nan 0.000 0.426 202 Y N -2.586 117.712 120.300 -0.004 0.000 2.656 202 Y HA 0.583 5.133 4.550 0.000 0.000 0.334 202 Y C -1.374 174.519 175.900 -0.012 0.000 1.179 202 Y CA -1.250 56.843 58.100 -0.012 0.000 1.050 202 Y CB 0.841 39.294 38.460 -0.012 0.000 1.308 202 Y HN 0.412 nan 8.280 nan 0.000 0.456 203 D N 0.067 120.583 120.400 0.193 0.000 2.511 203 D HA 0.400 5.040 4.640 0.000 0.000 0.276 203 D C 1.169 177.534 176.300 0.109 0.000 1.220 203 D CA 0.145 54.193 54.000 0.080 0.000 1.077 203 D CB 1.084 41.889 40.800 0.008 0.000 1.126 203 D HN 0.948 nan 8.370 nan 0.000 0.583 204 G N -0.472 108.269 108.800 -0.098 0.000 2.744 204 G HA2 -0.147 3.813 3.960 0.000 0.000 0.211 204 G HA3 -0.147 3.813 3.960 0.000 0.000 0.211 204 G C 1.137 175.849 174.900 -0.314 0.000 1.143 204 G CA 0.291 45.199 45.100 -0.320 0.000 0.788 204 G HN 0.262 nan 8.290 nan 0.000 0.534 205 K N 0.349 120.669 120.400 -0.134 0.000 2.209 205 K HA -0.065 4.255 4.320 0.000 0.000 0.204 205 K C 2.691 179.347 176.600 0.094 0.000 1.048 205 K CA 1.206 57.484 56.287 -0.014 0.000 0.940 205 K CB -0.147 32.361 32.500 0.014 0.000 0.729 205 K HN 0.357 nan 8.250 nan 0.000 0.451 206 V N -0.592 119.379 119.914 0.094 0.000 2.568 206 V HA -0.245 3.875 4.120 0.000 0.000 0.253 206 V C 1.353 177.561 176.094 0.189 0.000 1.072 206 V CA 1.967 64.323 62.300 0.094 0.000 1.084 206 V CB -0.346 31.442 31.823 -0.057 0.000 0.676 206 V HN 0.129 nan 8.190 nan 0.000 0.469 207 D N 0.396 120.922 120.400 0.210 0.000 2.194 207 D HA -0.025 4.615 4.640 0.000 0.000 0.204 207 D C 2.255 178.695 176.300 0.234 0.000 0.964 207 D CA 1.396 55.546 54.000 0.251 0.000 0.846 207 D CB 0.050 41.077 40.800 0.378 0.000 0.962 207 D HN 0.469 nan 8.370 nan 0.000 0.490 208 V N 0.955 121.004 119.914 0.224 0.000 2.358 208 V HA -0.179 3.941 4.120 0.000 0.000 0.246 208 V C 2.160 178.336 176.094 0.137 0.000 1.047 208 V CA 1.175 63.572 62.300 0.161 0.000 1.035 208 V CB -0.371 31.517 31.823 0.110 0.000 0.658 208 V HN 0.395 nan 8.190 nan 0.000 0.452 209 W N 1.048 122.367 121.300 0.031 0.000 2.354 209 W HA -0.209 4.452 4.660 0.000 0.000 0.315 209 W C 2.525 179.085 176.519 0.068 0.000 1.206 209 W CA 2.119 59.478 57.345 0.025 0.000 1.290 209 W CB -0.644 28.824 29.460 0.013 0.000 1.152 209 W HN 0.304 nan 8.180 nan 0.000 0.489 210 S N 1.409 117.333 115.700 0.372 0.000 2.387 210 S HA -0.251 4.220 4.470 0.000 0.000 0.230 210 S C 1.730 176.443 174.600 0.187 0.000 1.035 210 S CA 1.684 60.080 58.200 0.326 0.000 1.014 210 S CB -0.817 62.551 63.200 0.281 0.000 0.836 210 S HN 0.297 nan 8.310 nan 0.000 0.466 211 L N 1.934 123.232 121.223 0.126 0.000 2.093 211 L HA 0.050 4.390 4.340 0.000 0.000 0.208 211 L C 2.231 179.155 176.870 0.090 0.000 1.085 211 L CA 1.917 56.826 54.840 0.114 0.000 0.755 211 L CB -1.265 40.881 42.059 0.144 0.000 0.904 211 L HN 0.285 nan 8.230 nan 0.000 0.435 212 G N 0.017 108.794 108.800 -0.039 0.000 2.421 212 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 212 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 212 G C 1.510 176.309 174.900 -0.167 0.000 1.171 212 G CA 0.957 45.966 45.100 -0.151 0.000 0.775 212 G HN 0.362 nan 8.290 nan 0.000 0.543 213 I N 1.610 122.058 120.570 -0.203 0.000 2.286 213 I HA -0.122 4.048 4.170 0.000 0.000 0.248 213 I C 2.856 179.012 176.117 0.066 0.000 1.115 213 I CA 1.478 62.706 61.300 -0.119 0.000 1.392 213 I CB -1.574 36.394 38.000 -0.054 0.000 1.065 213 I HN 0.113 nan 8.210 nan 0.000 0.418 214 T N 0.294 114.974 114.554 0.210 0.000 2.821 214 T HA -0.160 4.190 4.350 0.000 0.000 0.267 214 T C 2.156 176.939 174.700 0.138 0.000 1.046 214 T CA 1.344 63.594 62.100 0.250 0.000 1.139 214 T CB -0.431 68.539 68.868 0.171 0.000 0.871 214 T HN 0.343 nan 8.240 nan 0.000 0.454 215 C N 0.944 120.315 119.300 0.118 0.000 2.413 215 C HA -0.017 4.443 4.460 0.000 0.000 0.276 215 C C 2.649 177.682 174.990 0.072 0.000 1.248 215 C CA 0.295 59.405 59.018 0.155 0.000 1.742 215 C CB -1.245 26.664 27.740 0.282 0.000 2.017 215 C HN 0.548 nan 8.230 nan 0.000 0.481 216 I N 0.400 120.945 120.570 -0.042 0.000 2.252 216 I HA -0.194 3.977 4.170 0.000 0.000 0.245 216 I C 2.690 178.778 176.117 -0.049 0.000 1.102 216 I CA 1.597 62.825 61.300 -0.120 0.000 1.385 216 I CB -0.667 37.238 38.000 -0.158 0.000 1.064 216 I HN 0.460 nan 8.210 nan 0.000 0.414 217 E N 1.444 121.648 120.200 0.006 0.000 2.118 217 E HA -0.225 4.125 4.350 0.000 0.000 0.195 217 E C 2.313 178.942 176.600 0.049 0.000 0.992 217 E CA 1.214 57.640 56.400 0.044 0.000 0.804 217 E CB 0.003 29.827 29.700 0.206 0.000 0.741 217 E HN 0.484 nan 8.360 nan 0.000 0.458 218 L N -0.056 121.201 121.223 0.056 0.000 2.156 218 L HA -0.047 4.293 4.340 0.000 0.000 0.208 218 L C 2.516 179.414 176.870 0.047 0.000 1.095 218 L CA 0.830 55.697 54.840 0.045 0.000 0.770 218 L CB -0.251 41.822 42.059 0.024 0.000 0.914 218 L HN 0.169 nan 8.230 nan 0.000 0.439 219 A N -0.400 122.425 122.820 0.009 0.000 2.072 219 A HA -0.043 4.277 4.320 0.000 0.000 0.216 219 A C 1.745 179.464 177.584 0.225 0.000 1.156 219 A CA 0.850 52.896 52.037 0.016 0.000 0.701 219 A CB 0.001 18.769 19.000 -0.387 0.000 0.816 219 A HN 0.444 nan 8.150 nan 0.000 0.458 220 E N -1.903 118.354 120.200 0.095 0.000 2.641 220 E HA 0.224 4.574 4.350 0.000 0.000 0.224 220 E C 0.237 176.822 176.600 -0.026 0.000 0.951 220 E CA -0.244 56.198 56.400 0.070 0.000 1.102 220 E CB 0.511 30.229 29.700 0.030 0.000 1.091 220 E HN 0.458 nan 8.360 nan 0.000 0.507 221 R N -0.195 120.294 120.500 -0.019 0.000 3.746 221 R HA -0.133 4.208 4.340 0.000 0.000 0.465 221 R C 0.035 176.248 176.300 -0.144 0.000 0.725 221 R CA 1.345 57.410 56.100 -0.059 0.000 1.545 221 R CB -0.930 29.327 30.300 -0.071 0.000 2.197 221 R HN -0.061 nan 8.270 nan 0.000 0.438 222 K N -0.026 120.224 120.400 -0.249 0.000 2.512 222 K HA 0.460 4.780 4.320 0.000 0.000 0.263 222 K C -2.701 173.731 176.600 -0.281 0.000 0.966 222 K CA -2.011 54.042 56.287 -0.391 0.000 0.851 222 K CB 2.508 34.335 32.500 -1.122 0.000 1.395 222 K HN -0.190 nan 8.250 nan 0.000 0.440 223 P HA 0.344 nan 4.420 nan 0.000 0.279 223 P C -2.652 174.511 177.300 -0.227 0.000 1.252 223 P CA -1.831 61.047 63.100 -0.369 0.000 0.811 223 P CB 0.086 31.252 31.700 -0.890 0.000 1.035 224 P HA 0.125 nan 4.420 nan 0.000 0.269 224 P C 0.608 177.822 177.300 -0.144 0.000 1.209 224 P CA 0.368 63.425 63.100 -0.072 0.000 0.776 224 P CB 0.086 31.740 31.700 -0.075 0.000 0.876 225 L N -0.732 120.385 121.223 -0.178 0.000 5.044 225 L HA -0.291 4.049 4.340 0.000 0.000 0.412 225 L C 1.447 177.983 176.870 -0.557 0.000 0.971 225 L CA 0.572 55.243 54.840 -0.281 0.000 1.411 225 L CB -2.333 39.672 42.059 -0.090 0.000 1.884 225 L HN 0.413 nan 8.230 nan 0.000 0.631 226 F N 1.538 121.030 119.950 -0.763 0.000 2.408 226 F HA -0.060 4.468 4.527 0.000 0.000 0.300 226 F C 1.699 177.231 175.800 -0.448 0.000 1.090 226 F CA 1.557 58.952 58.000 -1.008 0.000 1.427 226 F CB -0.715 37.910 39.000 -0.623 0.000 1.070 226 F HN 0.425 nan 8.300 nan 0.000 0.549 227 N N 1.244 119.102 118.700 -1.403 0.000 2.314 227 N HA 0.101 4.841 4.740 0.000 0.000 0.200 227 N C 0.196 175.449 175.510 -0.428 0.000 1.135 227 N CA 0.002 52.440 53.050 -1.020 0.000 0.835 227 N CB 0.070 37.906 38.487 -1.086 0.000 0.989 227 N HN 0.529 nan 8.380 nan 0.000 0.478 228 M N -0.514 118.926 119.600 -0.267 0.000 2.644 228 M HA 0.435 4.915 4.480 0.000 0.000 0.304 228 M C -1.284 175.069 176.300 0.088 0.000 1.215 228 M CA -1.115 54.139 55.300 -0.077 0.000 0.871 228 M CB 1.499 34.060 32.600 -0.065 0.000 1.740 228 M HN -0.133 nan 8.290 nan 0.000 0.464 229 N N 1.662 120.409 118.700 0.078 0.000 2.415 229 N HA 0.346 5.086 4.740 0.000 0.000 0.248 229 N C 0.816 176.397 175.510 0.118 0.000 1.271 229 N CA 0.207 53.322 53.050 0.109 0.000 0.913 229 N CB 0.515 39.036 38.487 0.057 0.000 1.129 229 N HN 0.874 nan 8.380 nan 0.000 0.444 230 A N 1.118 123.966 122.820 0.047 0.000 1.903 230 A HA -0.293 4.028 4.320 0.000 0.000 0.219 230 A C 2.080 179.678 177.584 0.023 0.000 1.191 230 A CA 2.367 54.365 52.037 -0.066 0.000 0.638 230 A CB -0.883 18.056 19.000 -0.101 0.000 0.823 230 A HN 0.818 nan 8.150 nan 0.000 0.451 231 M N 0.390 120.020 119.600 0.050 0.000 2.086 231 M HA -0.098 4.382 4.480 0.000 0.000 0.261 231 M C 2.172 178.536 176.300 0.108 0.000 1.067 231 M CA 2.421 57.765 55.300 0.073 0.000 1.116 231 M CB -0.734 31.895 32.600 0.048 0.000 1.348 231 M HN 0.336 nan 8.290 nan 0.000 0.407 232 S N 0.585 116.344 115.700 0.097 0.000 2.382 232 S HA -0.053 4.417 4.470 0.000 0.000 0.228 232 S C 2.098 176.826 174.600 0.214 0.000 1.027 232 S CA 1.184 59.462 58.200 0.130 0.000 0.991 232 S CB -0.941 62.304 63.200 0.075 0.000 0.823 232 S HN 0.676 nan 8.310 nan 0.000 0.469 233 A N 1.823 124.753 122.820 0.183 0.000 1.908 233 A HA -0.040 4.280 4.320 0.000 0.000 0.218 233 A C 2.142 179.855 177.584 0.216 0.000 1.181 233 A CA 1.230 53.396 52.037 0.215 0.000 0.627 233 A CB -0.844 18.334 19.000 0.298 0.000 0.818 233 A HN 0.438 nan 8.150 nan 0.000 0.445 234 L N -2.103 119.224 121.223 0.174 0.000 1.990 234 L HA -0.259 4.081 4.340 0.000 0.000 0.213 234 L C 2.628 179.591 176.870 0.154 0.000 1.072 234 L CA 2.258 57.195 54.840 0.161 0.000 0.755 234 L CB -0.850 41.312 42.059 0.173 0.000 0.889 234 L HN 0.628 nan 8.230 nan 0.000 0.432 235 Y N -0.486 119.856 120.300 0.070 0.000 2.165 235 Y HA -0.349 4.202 4.550 0.000 0.000 0.286 235 Y C 2.899 178.834 175.900 0.058 0.000 1.155 235 Y CA 1.993 60.118 58.100 0.042 0.000 1.164 235 Y CB -0.334 38.145 38.460 0.032 0.000 0.978 235 Y HN 0.193 nan 8.280 nan 0.000 0.513 236 H N 0.253 119.451 119.070 0.214 0.000 2.423 236 H HA -0.118 4.438 4.556 0.000 0.000 0.297 236 H C 2.142 177.481 175.328 0.019 0.000 1.075 236 H CA 2.017 58.141 56.048 0.126 0.000 1.342 236 H CB -0.104 29.761 29.762 0.172 0.000 1.395 236 H HN 0.486 nan 8.280 nan 0.000 0.530 237 I N 0.363 121.046 120.570 0.188 0.000 2.202 237 I HA -0.241 3.929 4.170 0.000 0.000 0.242 237 I C 2.907 178.996 176.117 -0.047 0.000 1.091 237 I CA 1.048 62.417 61.300 0.116 0.000 1.368 237 I CB -0.350 37.698 38.000 0.080 0.000 1.058 237 I HN 0.190 nan 8.210 nan 0.000 0.410 238 A N 0.499 123.245 122.820 -0.123 0.000 1.835 238 A HA -0.209 4.112 4.320 0.000 0.000 0.215 238 A C 2.136 179.583 177.584 -0.228 0.000 1.199 238 A CA 1.429 53.348 52.037 -0.197 0.000 0.615 238 A CB -0.572 18.301 19.000 -0.211 0.000 0.838 238 A HN 0.435 nan 8.150 nan 0.000 0.444 239 Q N 0.518 120.109 119.800 -0.350 0.000 2.482 239 Q HA 0.082 4.423 4.340 0.000 0.000 0.209 239 Q C -0.258 175.586 176.000 -0.259 0.000 0.961 239 Q CA 0.381 55.970 55.803 -0.357 0.000 0.945 239 Q CB -0.464 27.912 28.738 -0.603 0.000 1.012 239 Q HN 0.788 nan 8.270 nan 0.000 0.515 240 N N 0.496 119.066 118.700 -0.215 0.000 2.453 240 N HA 0.194 4.934 4.740 0.000 0.000 0.290 240 N C -0.666 174.839 175.510 -0.009 0.000 1.250 240 N CA -0.732 52.224 53.050 -0.157 0.000 0.815 240 N CB 1.648 39.918 38.487 -0.362 0.000 1.381 240 N HN -0.010 nan 8.380 nan 0.000 0.510 241 E N 0.031 120.245 120.200 0.023 0.000 2.461 241 E HA 0.017 4.367 4.350 0.000 0.000 0.263 241 E C -0.720 175.960 176.600 0.132 0.000 1.143 241 E CA 0.053 56.493 56.400 0.066 0.000 0.994 241 E CB 0.519 30.250 29.700 0.052 0.000 0.973 241 E HN 0.374 nan 8.360 nan 0.000 0.457 242 S N 2.832 118.617 115.700 0.142 0.000 2.565 242 S HA 0.281 4.751 4.470 0.000 0.000 0.274 242 S C -2.021 172.619 174.600 0.066 0.000 1.309 242 S CA -1.169 57.140 58.200 0.181 0.000 1.043 242 S CB 1.058 64.350 63.200 0.153 0.000 0.939 242 S HN 0.461 nan 8.310 nan 0.000 0.504 243 P HA 0.598 nan 4.420 nan 0.000 0.277 243 P C -1.016 176.220 177.300 -0.106 0.000 1.271 243 P CA -0.511 62.570 63.100 -0.031 0.000 0.795 243 P CB 0.758 32.434 31.700 -0.041 0.000 1.101 244 A N 0.037 122.793 122.820 -0.107 0.000 2.583 244 A HA 0.560 4.881 4.320 0.000 0.000 0.289 244 A C -0.758 176.733 177.584 -0.155 0.000 1.151 244 A CA -0.890 51.058 52.037 -0.149 0.000 0.695 244 A CB 0.455 19.391 19.000 -0.107 0.000 1.290 244 A HN 0.445 nan 8.150 nan 0.000 0.419 245 L N 1.162 122.252 121.223 -0.222 0.000 2.453 245 L HA 0.089 4.429 4.340 0.000 0.000 0.272 245 L C 1.886 178.734 176.870 -0.037 0.000 1.182 245 L CA 0.097 54.817 54.840 -0.200 0.000 0.858 245 L CB 0.808 42.631 42.059 -0.394 0.000 1.120 245 L HN 1.006 nan 8.230 nan 0.000 0.474 246 Q N 1.128 120.953 119.800 0.042 0.000 2.354 246 Q HA 0.022 4.362 4.340 0.000 0.000 0.203 246 Q C 0.783 176.838 176.000 0.092 0.000 0.933 246 Q CA 0.182 56.019 55.803 0.057 0.000 0.901 246 Q CB 0.267 29.036 28.738 0.051 0.000 1.007 246 Q HN 0.542 nan 8.270 nan 0.000 0.495 247 S N 0.037 115.845 115.700 0.179 0.000 2.537 247 S HA 0.428 4.898 4.470 0.000 0.000 0.275 247 S C 0.868 175.519 174.600 0.086 0.000 1.272 247 S CA -0.248 58.032 58.200 0.133 0.000 1.050 247 S CB 1.304 64.608 63.200 0.175 0.000 0.961 247 S HN 0.414 nan 8.310 nan 0.000 0.496 248 G N 2.881 111.706 108.800 0.041 0.000 2.920 248 G HA2 -0.073 3.887 3.960 0.000 0.000 0.208 248 G HA3 -0.073 3.887 3.960 0.000 0.000 0.208 248 G C 1.243 176.141 174.900 -0.004 0.000 1.159 248 G CA 0.418 45.530 45.100 0.020 0.000 0.784 248 G HN 0.973 nan 8.290 nan 0.000 0.535 249 H N -1.186 117.778 119.070 -0.176 0.000 2.529 249 H HA -0.000 4.556 4.556 0.000 0.000 0.277 249 H C 0.215 175.428 175.328 -0.191 0.000 0.999 249 H CA -0.277 55.629 56.048 -0.237 0.000 1.256 249 H CB -0.260 29.284 29.762 -0.363 0.000 1.402 249 H HN 0.391 nan 8.280 nan 0.000 0.566 250 W N 3.208 124.187 121.300 -0.535 0.000 2.170 250 W HA 0.166 4.826 4.660 0.000 0.000 0.336 250 W C 0.999 177.440 176.519 -0.131 0.000 1.283 250 W CA -0.224 56.904 57.345 -0.362 0.000 1.224 250 W CB 0.645 29.932 29.460 -0.288 0.000 1.132 250 W HN 0.118 nan 8.180 nan 0.000 0.571 251 S N 0.946 116.782 115.700 0.227 0.000 2.587 251 S HA -0.106 4.364 4.470 0.000 0.000 0.260 251 S C 1.153 175.819 174.600 0.111 0.000 1.353 251 S CA -0.130 58.136 58.200 0.111 0.000 0.995 251 S CB 1.159 64.408 63.200 0.082 0.000 0.912 251 S HN 0.673 nan 8.310 nan 0.000 0.568 252 E N 0.849 121.078 120.200 0.049 0.000 2.106 252 E HA -0.162 4.188 4.350 0.000 0.000 0.192 252 E C 1.619 178.370 176.600 0.252 0.000 0.984 252 E CA 1.399 57.860 56.400 0.102 0.000 0.806 252 E CB -0.448 29.299 29.700 0.077 0.000 0.750 252 E HN 0.897 nan 8.360 nan 0.000 0.458 253 Y N -0.600 119.807 120.300 0.177 0.000 2.097 253 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 253 Y C 2.468 178.466 175.900 0.163 0.000 1.152 253 Y CA 0.865 59.134 58.100 0.282 0.000 1.136 253 Y CB -0.416 38.265 38.460 0.368 0.000 0.975 253 Y HN 0.090 nan 8.280 nan 0.000 0.498 254 F N 1.396 121.257 119.950 -0.148 0.000 2.069 254 F HA -0.232 4.296 4.527 0.000 0.000 0.298 254 F C 2.552 178.103 175.800 -0.415 0.000 1.113 254 F CA 1.629 59.099 58.000 -0.884 0.000 1.214 254 F CB -0.943 37.575 39.000 -0.804 0.000 0.978 254 F HN -0.083 nan 8.300 nan 0.000 0.474 255 R N 0.413 120.821 120.500 -0.153 0.000 2.096 255 R HA -0.240 4.100 4.340 0.000 0.000 0.240 255 R C 2.336 178.572 176.300 -0.106 0.000 1.139 255 R CA 1.853 57.826 56.100 -0.213 0.000 0.952 255 R CB -0.690 29.560 30.300 -0.084 0.000 0.854 255 R HN 0.390 nan 8.270 nan 0.000 0.436 256 N N -0.114 118.617 118.700 0.050 0.000 2.142 256 N HA -0.196 4.544 4.740 0.000 0.000 0.186 256 N C 1.787 177.328 175.510 0.053 0.000 1.023 256 N CA 1.203 54.319 53.050 0.110 0.000 0.852 256 N CB -0.180 38.461 38.487 0.258 0.000 0.998 256 N HN 0.177 nan 8.380 nan 0.000 0.424 257 F N 2.011 121.852 119.950 -0.182 0.000 2.065 257 F HA -0.225 4.303 4.527 0.000 0.000 0.298 257 F C 2.364 178.006 175.800 -0.264 0.000 1.112 257 F CA 1.472 59.175 58.000 -0.495 0.000 1.212 257 F CB -0.557 38.142 39.000 -0.502 0.000 0.975 257 F HN -0.172 nan 8.300 nan 0.000 0.476 258 V N 0.490 120.350 119.914 -0.091 0.000 2.332 258 V HA -0.321 3.799 4.120 0.000 0.000 0.248 258 V C 2.040 177.972 176.094 -0.270 0.000 1.055 258 V CA 2.279 64.456 62.300 -0.205 0.000 1.038 258 V CB -0.746 30.870 31.823 -0.344 0.000 0.651 258 V HN 0.343 nan 8.190 nan 0.000 0.450 259 D N -0.142 120.131 120.400 -0.210 0.000 2.219 259 D HA -0.095 4.545 4.640 0.000 0.000 0.205 259 D C 2.398 178.608 176.300 -0.150 0.000 0.970 259 D CA 1.412 55.314 54.000 -0.163 0.000 0.851 259 D CB -0.085 40.657 40.800 -0.098 0.000 0.943 259 D HN 0.410 nan 8.370 nan 0.000 0.488 260 S N 0.014 115.609 115.700 -0.175 0.000 2.368 260 S HA -0.119 4.351 4.470 0.000 0.000 0.224 260 S C 2.275 176.754 174.600 -0.202 0.000 1.029 260 S CA 0.572 58.677 58.200 -0.157 0.000 0.988 260 S CB -0.294 62.811 63.200 -0.158 0.000 0.838 260 S HN 0.375 nan 8.310 nan 0.000 0.462 261 C N 1.317 120.414 119.300 -0.338 0.000 2.422 261 C HA 0.097 4.558 4.460 0.000 0.000 0.279 261 C C 1.859 176.716 174.990 -0.221 0.000 1.305 261 C CA 0.434 59.282 59.018 -0.283 0.000 1.757 261 C CB -1.320 26.213 27.740 -0.344 0.000 1.962 261 C HN 0.499 nan 8.230 nan 0.000 0.499 262 L N 0.762 121.790 121.223 -0.325 0.000 2.737 262 L HA 0.101 4.442 4.340 0.000 0.000 0.236 262 L C 0.393 177.279 176.870 0.027 0.000 1.219 262 L CA 0.078 54.637 54.840 -0.468 0.000 1.021 262 L CB -0.583 41.043 42.059 -0.722 0.000 1.291 262 L HN 0.390 nan 8.230 nan 0.000 0.470 263 Q N 0.848 120.713 119.800 0.108 0.000 2.311 263 Q HA -0.040 4.300 4.340 0.000 0.000 0.272 263 Q C 0.887 177.074 176.000 0.311 0.000 1.012 263 Q CA 0.309 56.204 55.803 0.154 0.000 0.891 263 Q CB 1.586 30.372 28.738 0.081 0.000 1.201 263 Q HN 0.136 nan 8.270 nan 0.000 0.391 264 K N 2.270 122.826 120.400 0.260 0.000 2.062 264 K HA -0.015 4.305 4.320 0.000 0.000 0.205 264 K C 0.520 177.136 176.600 0.028 0.000 1.051 264 K CA 0.768 57.148 56.287 0.154 0.000 0.941 264 K CB 0.373 32.922 32.500 0.083 0.000 0.719 264 K HN 0.431 nan 8.250 nan 0.000 0.440 265 I N 2.452 123.045 120.570 0.039 0.000 2.352 265 I HA 0.100 4.270 4.170 0.000 0.000 0.290 265 I C -1.860 174.274 176.117 0.028 0.000 1.036 265 I CA -2.538 58.769 61.300 0.012 0.000 1.336 265 I CB 0.614 38.620 38.000 0.010 0.000 1.407 265 I HN -0.036 nan 8.210 nan 0.000 0.497 266 P HA -0.244 nan 4.420 nan 0.000 0.218 266 P C 1.242 178.558 177.300 0.028 0.000 1.154 266 P CA 1.628 64.746 63.100 0.030 0.000 0.872 266 P CB 0.268 31.981 31.700 0.022 0.000 0.790 267 Q N -0.827 118.984 119.800 0.018 0.000 2.181 267 Q HA -0.157 4.183 4.340 0.000 0.000 0.205 267 Q C 1.613 177.624 176.000 0.018 0.000 0.980 267 Q CA 1.522 57.334 55.803 0.014 0.000 0.862 267 Q CB -1.039 27.704 28.738 0.009 0.000 0.905 267 Q HN 0.400 nan 8.270 nan 0.000 0.429 268 D N -0.443 119.971 120.400 0.024 0.000 2.333 268 D HA -0.015 4.625 4.640 0.000 0.000 0.208 268 D C 0.268 176.584 176.300 0.028 0.000 0.984 268 D CA 0.167 54.182 54.000 0.024 0.000 0.873 268 D CB 0.096 40.912 40.800 0.027 0.000 0.935 268 D HN 0.114 nan 8.370 nan 0.000 0.521 269 R N 2.060 122.583 120.500 0.039 0.000 2.389 269 R HA 0.153 4.493 4.340 0.000 0.000 0.295 269 R C -2.335 173.978 176.300 0.022 0.000 1.075 269 R CA -1.214 54.910 56.100 0.039 0.000 1.005 269 R CB 0.913 31.261 30.300 0.080 0.000 0.987 269 R HN -0.053 nan 8.270 nan 0.000 0.452 270 P HA 0.046 nan 4.420 nan 0.000 0.274 270 P C -0.623 176.689 177.300 0.020 0.000 1.246 270 P CA -0.326 62.781 63.100 0.011 0.000 0.795 270 P CB 0.836 32.540 31.700 0.006 0.000 1.006 271 T N -2.424 112.150 114.554 0.032 0.000 2.828 271 T HA 0.121 4.471 4.350 0.000 0.000 0.290 271 T C 1.595 176.353 174.700 0.097 0.000 1.019 271 T CA -0.061 62.066 62.100 0.046 0.000 1.031 271 T CB -0.188 68.706 68.868 0.044 0.000 1.001 271 T HN 0.436 nan 8.240 nan 0.000 0.531 272 S N -0.156 115.651 115.700 0.179 0.000 2.382 272 S HA -0.187 4.283 4.470 0.000 0.000 0.228 272 S C 1.811 176.516 174.600 0.175 0.000 1.027 272 S CA 1.080 59.413 58.200 0.223 0.000 0.991 272 S CB -0.741 62.664 63.200 0.341 0.000 0.823 272 S HN 0.869 nan 8.310 nan 0.000 0.469 273 E N 1.071 121.362 120.200 0.152 0.000 2.085 273 E HA -0.134 4.216 4.350 0.000 0.000 0.194 273 E C 1.911 178.575 176.600 0.107 0.000 0.994 273 E CA 1.427 57.898 56.400 0.117 0.000 0.801 273 E CB -0.193 29.560 29.700 0.088 0.000 0.743 273 E HN 0.424 nan 8.360 nan 0.000 0.453 274 V N 1.369 121.338 119.914 0.092 0.000 2.407 274 V HA -0.254 3.867 4.120 0.000 0.000 0.248 274 V C 2.406 178.570 176.094 0.117 0.000 1.055 274 V CA 1.406 63.755 62.300 0.083 0.000 1.049 274 V CB -0.370 31.488 31.823 0.059 0.000 0.662 274 V HN 0.363 nan 8.190 nan 0.000 0.455 275 L N -0.723 120.584 121.223 0.140 0.000 2.265 275 L HA -0.148 4.192 4.340 0.000 0.000 0.215 275 L C 2.218 179.254 176.870 0.276 0.000 1.117 275 L CA 1.059 56.030 54.840 0.218 0.000 0.782 275 L CB -0.467 41.695 42.059 0.172 0.000 0.914 275 L HN 0.333 nan 8.230 nan 0.000 0.441 276 L N -0.291 121.056 121.223 0.206 0.000 2.353 276 L HA -0.159 4.181 4.340 0.000 0.000 0.220 276 L C 1.920 178.872 176.870 0.138 0.000 1.133 276 L CA 0.819 55.775 54.840 0.193 0.000 0.798 276 L CB -0.295 41.871 42.059 0.178 0.000 0.922 276 L HN 0.222 nan 8.230 nan 0.000 0.445 277 K N -1.735 118.740 120.400 0.124 0.000 2.358 277 K HA 0.118 4.438 4.320 0.000 0.000 0.197 277 K C 0.385 177.019 176.600 0.055 0.000 1.025 277 K CA -0.078 56.249 56.287 0.066 0.000 1.104 277 K CB -0.121 32.404 32.500 0.042 0.000 0.855 277 K HN 0.170 nan 8.250 nan 0.000 0.531 278 H N 2.719 121.823 119.070 0.058 0.000 2.848 278 H HA 0.013 4.569 4.556 0.000 0.000 0.341 278 H C 1.275 176.581 175.328 -0.036 0.000 1.060 278 H CA 0.636 56.732 56.048 0.080 0.000 1.444 278 H CB 0.904 30.852 29.762 0.310 0.000 1.446 278 H HN 0.092 nan 8.280 nan 0.000 0.583 279 R N 3.755 124.114 120.500 -0.235 0.000 2.117 279 R HA -0.209 4.131 4.340 0.000 0.000 0.243 279 R C 1.821 177.990 176.300 -0.218 0.000 1.143 279 R CA 1.508 57.359 56.100 -0.415 0.000 0.968 279 R CB -0.806 28.883 30.300 -1.019 0.000 0.863 279 R HN 0.484 nan 8.270 nan 0.000 0.444 280 F N 2.245 122.248 119.950 0.090 0.000 2.095 280 F HA -0.150 4.378 4.527 0.000 0.000 0.298 280 F C 2.181 177.869 175.800 -0.186 0.000 1.104 280 F CA 1.181 59.197 58.000 0.027 0.000 1.232 280 F CB -0.489 38.483 39.000 -0.047 0.000 0.987 280 F HN -0.193 nan 8.300 nan 0.000 0.475 281 V N 0.472 120.158 119.914 -0.380 0.000 2.548 281 V HA -0.224 3.896 4.120 0.000 0.000 0.249 281 V C 2.277 178.002 176.094 -0.615 0.000 1.055 281 V CA 1.611 63.478 62.300 -0.722 0.000 1.065 281 V CB -0.372 31.080 31.823 -0.618 0.000 0.681 281 V HN 0.361 nan 8.190 nan 0.000 0.462 282 L N -0.706 120.328 121.223 -0.315 0.000 2.446 282 L HA 0.106 4.446 4.340 0.000 0.000 0.219 282 L C 1.528 178.325 176.870 -0.121 0.000 1.116 282 L CA 0.111 54.836 54.840 -0.191 0.000 0.844 282 L CB -0.261 41.728 42.059 -0.116 0.000 0.970 282 L HN 0.186 nan 8.230 nan 0.000 0.457 283 R N 2.753 123.190 120.500 -0.105 0.000 2.504 283 R HA -0.089 4.251 4.340 0.000 0.000 0.291 283 R C 0.265 176.548 176.300 -0.028 0.000 0.974 283 R CA 0.094 56.202 56.100 0.012 0.000 1.077 283 R CB 0.308 30.707 30.300 0.166 0.000 0.926 283 R HN 0.178 nan 8.270 nan 0.000 0.407 284 E N 4.747 124.950 120.200 0.004 0.000 2.452 284 E HA -0.078 4.272 4.350 0.000 0.000 0.261 284 E C -0.686 175.907 176.600 -0.012 0.000 0.987 284 E CA 0.161 56.559 56.400 -0.004 0.000 0.926 284 E CB 0.544 30.250 29.700 0.010 0.000 0.934 284 E HN 0.654 nan 8.360 nan 0.000 0.452 285 R N 2.714 123.200 120.500 -0.024 0.000 2.774 285 R HA 0.560 4.900 4.340 0.000 0.000 0.272 285 R C -2.764 173.524 176.300 -0.021 0.000 1.000 285 R CA -2.112 53.971 56.100 -0.029 0.000 0.906 285 R CB 0.353 30.617 30.300 -0.061 0.000 1.227 285 R HN 0.268 nan 8.270 nan 0.000 0.468 286 P HA 0.074 nan 4.420 nan 0.000 0.266 286 P C -2.118 175.172 177.300 -0.018 0.000 1.193 286 P CA -0.873 62.218 63.100 -0.014 0.000 0.770 286 P CB 0.322 32.014 31.700 -0.013 0.000 0.836 287 P HA -0.063 nan 4.420 nan 0.000 0.233 287 P C 0.781 178.070 177.300 -0.018 0.000 1.167 287 P CA 1.052 64.142 63.100 -0.016 0.000 0.770 287 P CB -0.070 31.623 31.700 -0.013 0.000 0.837 288 T N -4.716 109.829 114.554 -0.015 0.000 3.163 288 T HA 0.111 4.461 4.350 0.000 0.000 0.252 288 T C 1.515 176.204 174.700 -0.017 0.000 1.056 288 T CA -0.123 61.969 62.100 -0.014 0.000 0.947 288 T CB -1.013 67.850 68.868 -0.009 0.000 1.016 288 T HN -0.191 nan 8.240 nan 0.000 0.554 289 V N 2.082 121.982 119.914 -0.024 0.000 2.231 289 V HA -0.205 3.915 4.120 0.000 0.000 0.250 289 V C 2.611 178.689 176.094 -0.026 0.000 1.058 289 V CA 1.708 63.991 62.300 -0.028 0.000 1.022 289 V CB -0.610 31.188 31.823 -0.042 0.000 0.640 289 V HN 0.467 nan 8.190 nan 0.000 0.445 290 I N -0.768 119.784 120.570 -0.030 0.000 2.179 290 I HA -0.297 3.873 4.170 0.000 0.000 0.242 290 I C 2.434 178.542 176.117 -0.014 0.000 1.088 290 I CA 2.126 63.411 61.300 -0.026 0.000 1.357 290 I CB -1.066 36.915 38.000 -0.033 0.000 1.051 290 I HN 0.388 nan 8.210 nan 0.000 0.409 291 M N 0.787 120.379 119.600 -0.012 0.000 2.073 291 M HA -0.284 4.196 4.480 0.000 0.000 0.258 291 M C 1.819 178.120 176.300 0.001 0.000 1.070 291 M CA 2.136 57.434 55.300 -0.004 0.000 1.103 291 M CB -0.292 32.305 32.600 -0.004 0.000 1.321 291 M HN 0.165 nan 8.290 nan 0.000 0.405 292 D N 0.454 120.852 120.400 -0.003 0.000 2.117 292 D HA -0.155 4.485 4.640 0.000 0.000 0.197 292 D C 1.890 178.192 176.300 0.003 0.000 0.987 292 D CA 1.174 55.174 54.000 -0.001 0.000 0.829 292 D CB -0.562 40.234 40.800 -0.007 0.000 0.961 292 D HN 0.355 nan 8.370 nan 0.000 0.460 293 L N 1.008 122.231 121.223 -0.001 0.000 2.042 293 L HA -0.134 4.206 4.340 0.000 0.000 0.210 293 L C 2.120 179.015 176.870 0.041 0.000 1.076 293 L CA 1.398 56.244 54.840 0.010 0.000 0.749 293 L CB -0.532 41.528 42.059 0.001 0.000 0.893 293 L HN -0.027 nan 8.230 nan 0.000 0.432 294 I N -0.926 119.660 120.570 0.026 0.000 2.252 294 I HA -0.273 3.897 4.170 0.000 0.000 0.245 294 I C 2.535 178.674 176.117 0.038 0.000 1.102 294 I CA 1.299 62.616 61.300 0.029 0.000 1.385 294 I CB -0.347 37.661 38.000 0.012 0.000 1.064 294 I HN 0.382 nan 8.210 nan 0.000 0.414 295 Q N 1.849 121.668 119.800 0.031 0.000 2.050 295 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 295 Q C 2.216 178.243 176.000 0.046 0.000 0.980 295 Q CA 1.932 57.755 55.803 0.033 0.000 0.840 295 Q CB -0.317 28.435 28.738 0.023 0.000 0.898 295 Q HN 0.533 nan 8.270 nan 0.000 0.424 296 R N -1.403 119.129 120.500 0.053 0.000 2.148 296 R HA -0.015 4.325 4.340 0.000 0.000 0.227 296 R C 1.782 178.186 176.300 0.174 0.000 1.103 296 R CA 1.625 57.771 56.100 0.077 0.000 0.983 296 R CB -0.657 29.657 30.300 0.022 0.000 0.874 296 R HN 0.102 nan 8.270 nan 0.000 0.451 297 T N 1.293 115.956 114.554 0.182 0.000 2.770 297 T HA -0.005 4.345 4.350 0.000 0.000 0.263 297 T C 1.537 176.253 174.700 0.027 0.000 1.039 297 T CA 1.267 63.457 62.100 0.149 0.000 1.142 297 T CB -0.002 68.927 68.868 0.103 0.000 0.868 297 T HN 0.317 nan 8.240 nan 0.000 0.435 298 K N 1.051 121.468 120.400 0.029 0.000 2.063 298 K HA -0.130 4.191 4.320 0.000 0.000 0.208 298 K C 2.016 178.625 176.600 0.014 0.000 1.048 298 K CA 1.456 57.748 56.287 0.009 0.000 0.928 298 K CB -0.227 32.285 32.500 0.020 0.000 0.713 298 K HN 0.299 nan 8.250 nan 0.000 0.442 299 D N 0.819 121.240 120.400 0.034 0.000 2.117 299 D HA -0.137 4.503 4.640 0.000 0.000 0.197 299 D C 1.883 178.203 176.300 0.033 0.000 0.987 299 D CA 1.312 55.333 54.000 0.034 0.000 0.829 299 D CB -0.211 40.614 40.800 0.042 0.000 0.961 299 D HN 0.196 nan 8.370 nan 0.000 0.460 300 A N 0.762 123.614 122.820 0.053 0.000 1.902 300 A HA -0.134 4.186 4.320 0.000 0.000 0.217 300 A C 2.549 180.121 177.584 -0.020 0.000 1.181 300 A CA 1.211 53.269 52.037 0.035 0.000 0.623 300 A CB -0.761 18.273 19.000 0.057 0.000 0.818 300 A HN 0.147 nan 8.150 nan 0.000 0.443 301 V N 0.155 120.040 119.914 -0.048 0.000 2.407 301 V HA -0.281 3.839 4.120 0.000 0.000 0.248 301 V C 2.567 178.643 176.094 -0.030 0.000 1.055 301 V CA 2.216 64.481 62.300 -0.059 0.000 1.049 301 V CB -0.879 30.898 31.823 -0.078 0.000 0.662 301 V HN 0.536 nan 8.190 nan 0.000 0.455 302 R N 0.118 120.610 120.500 -0.014 0.000 2.152 302 R HA -0.121 4.219 4.340 0.000 0.000 0.232 302 R C 2.001 178.302 176.300 0.002 0.000 1.117 302 R CA 1.156 57.254 56.100 -0.003 0.000 0.981 302 R CB -0.185 30.118 30.300 0.005 0.000 0.870 302 R HN 0.522 nan 8.270 nan 0.000 0.451 303 E N 0.621 120.823 120.200 0.003 0.000 2.442 303 E HA 0.046 4.396 4.350 0.000 0.000 0.195 303 E C 0.546 177.150 176.600 0.006 0.000 1.030 303 E CA 0.098 56.503 56.400 0.008 0.000 0.869 303 E CB 0.031 29.740 29.700 0.014 0.000 0.857 303 E HN 0.307 nan 8.360 nan 0.000 0.505 304 L N 2.638 123.860 121.223 -0.002 0.000 2.543 304 L HA -0.050 4.290 4.340 0.000 0.000 0.285 304 L C 0.447 177.325 176.870 0.012 0.000 1.236 304 L CA 0.339 55.179 54.840 -0.001 0.000 0.871 304 L CB 0.192 42.242 42.059 -0.014 0.000 1.121 304 L HN -0.174 nan 8.230 nan 0.000 0.501 305 D N 3.783 124.193 120.400 0.017 0.000 2.351 305 D HA -0.018 4.622 4.640 0.000 0.000 0.251 305 D C 0.747 177.074 176.300 0.045 0.000 1.137 305 D CA 0.313 54.329 54.000 0.027 0.000 0.879 305 D CB 0.556 41.369 40.800 0.022 0.000 1.181 305 D HN 0.611 nan 8.370 nan 0.000 0.448 306 N N 1.655 120.391 118.700 0.060 0.000 2.756 306 N HA -0.227 4.513 4.740 0.000 0.000 0.248 306 N C 0.875 176.451 175.510 0.111 0.000 1.062 306 N CA -0.415 52.701 53.050 0.109 0.000 0.696 306 N CB -0.448 38.114 38.487 0.125 0.000 0.946 306 N HN 0.268 nan 8.380 nan 0.000 0.548 307 L N 1.227 122.483 121.223 0.056 0.000 2.064 307 L HA -0.244 4.096 4.340 0.000 0.000 0.216 307 L C 2.213 179.082 176.870 -0.002 0.000 1.077 307 L CA 2.310 57.164 54.840 0.023 0.000 0.766 307 L CB -0.533 41.529 42.059 0.006 0.000 0.890 307 L HN 0.423 nan 8.230 nan 0.000 0.435 308 Q N -1.826 117.954 119.800 -0.034 0.000 2.248 308 Q HA -0.204 4.137 4.340 0.000 0.000 0.208 308 Q C 1.465 177.258 176.000 -0.345 0.000 0.984 308 Q CA 2.051 57.742 55.803 -0.187 0.000 0.875 308 Q CB -0.328 28.251 28.738 -0.265 0.000 0.910 308 Q HN 0.687 nan 8.270 nan 0.000 0.433 309 Y N -0.535 119.776 120.300 0.017 0.000 2.458 309 Y HA 0.186 4.736 4.550 0.000 0.000 0.256 309 Y C 0.074 175.977 175.900 0.006 0.000 1.159 309 Y CA -0.462 57.647 58.100 0.015 0.000 1.261 309 Y CB 0.726 39.193 38.460 0.012 0.000 1.119 309 Y HN -0.172 nan 8.280 nan 0.000 0.524 310 R N 1.184 121.734 120.500 0.083 0.000 2.221 310 R HA 0.169 4.509 4.340 0.000 0.000 0.327 310 R C 0.855 177.151 176.300 -0.007 0.000 1.033 310 R CA -0.295 55.828 56.100 0.038 0.000 0.887 310 R CB 0.882 31.189 30.300 0.012 0.000 1.057 310 R HN 0.271 nan 8.270 nan 0.000 0.455 311 K N 1.879 122.271 120.400 -0.012 0.000 2.152 311 K HA -0.049 4.271 4.320 0.000 0.000 0.206 311 K C 1.266 177.796 176.600 -0.117 0.000 1.048 311 K CA 1.159 57.416 56.287 -0.049 0.000 0.933 311 K CB 0.145 32.620 32.500 -0.042 0.000 0.721 311 K HN 0.323 nan 8.250 nan 0.000 0.447 312 M N 1.307 120.840 119.600 -0.111 0.000 2.686 312 M HA -0.090 4.391 4.480 0.000 0.000 0.246 312 M C 1.539 177.720 176.300 -0.198 0.000 1.096 312 M CA 1.103 56.310 55.300 -0.154 0.000 1.076 312 M CB -0.653 31.872 32.600 -0.126 0.000 1.504 312 M HN 0.138 nan 8.290 nan 0.000 0.524 313 K N 1.135 121.421 120.400 -0.189 0.000 2.283 313 K HA -0.147 4.173 4.320 0.000 0.000 0.202 313 K C 1.659 177.984 176.600 -0.459 0.000 1.048 313 K CA 1.088 57.259 56.287 -0.194 0.000 0.948 313 K CB -0.478 31.980 32.500 -0.071 0.000 0.742 313 K HN 0.413 nan 8.250 nan 0.000 0.458 314 K N 1.158 121.068 120.400 -0.816 0.000 2.218 314 K HA -0.149 4.171 4.320 0.000 0.000 0.205 314 K C 1.774 177.843 176.600 -0.885 0.000 1.046 314 K CA 1.342 56.574 56.287 -1.758 0.000 0.933 314 K CB -0.395 31.456 32.500 -1.083 0.000 0.728 314 K HN 0.083 nan 8.250 nan 0.000 0.454 315 I N 1.726 122.042 120.570 -0.423 0.000 2.423 315 I HA -0.186 3.984 4.170 0.000 0.000 0.254 315 I C 1.828 177.889 176.117 -0.092 0.000 1.151 315 I CA 1.296 62.483 61.300 -0.188 0.000 1.421 315 I CB -0.788 37.129 38.000 -0.138 0.000 1.079 315 I HN 0.269 nan 8.210 nan 0.000 0.431 316 L N -1.540 119.605 121.223 -0.130 0.000 2.818 316 L HA 0.171 4.511 4.340 0.000 0.000 0.243 316 L C 1.976 178.877 176.870 0.051 0.000 1.185 316 L CA -0.153 54.679 54.840 -0.013 0.000 0.988 316 L CB -0.440 41.614 42.059 -0.008 0.000 1.292 316 L HN 0.042 nan 8.230 nan 0.000 0.519 317 F N 1.677 121.489 119.950 -0.230 0.000 2.154 317 F HA -0.297 4.230 4.527 0.000 0.000 0.301 317 F C 2.666 178.143 175.800 -0.539 0.000 1.087 317 F CA 1.145 58.792 58.000 -0.589 0.000 1.274 317 F CB 0.080 38.379 39.000 -1.169 0.000 1.009 317 F HN 0.435 nan 8.300 nan 0.000 0.485 318 Q N 0.798 120.613 119.800 0.025 0.000 2.439 318 Q HA -0.190 4.150 4.340 0.000 0.000 0.211 318 Q C 0.871 176.957 176.000 0.144 0.000 0.978 318 Q CA 1.427 57.374 55.803 0.240 0.000 0.897 318 Q CB -0.431 28.486 28.738 0.297 0.000 0.956 318 Q HN 0.518 nan 8.270 nan 0.000 0.483 319 E N 0.224 120.473 120.200 0.082 0.000 2.472 319 E HA 0.253 4.603 4.350 0.000 0.000 0.196 319 E C 0.134 176.756 176.600 0.038 0.000 1.033 319 E CA 0.101 56.538 56.400 0.061 0.000 0.886 319 E CB 0.749 30.479 29.700 0.051 0.000 0.944 319 E HN 0.454 nan 8.360 nan 0.000 0.492 320 A N 0.000 122.829 122.820 0.014 0.000 2.254 320 A HA 0.000 4.320 4.320 0.000 0.000 0.244 320 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 320 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486