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 3d2y_1_A DATA FIRST_RESID 5 DATA SEQUENCE EKGIVEKEGY QLDTRRQAQA AYPRIKVLVI HYTADDFDSS LATLTDKQVS DATA SEQUENCE SHYLVPAVPP RYNGKPRIWQ LVPEQELAWH AGISAWRGAT RLNDTSIGIE DATA SEQUENCE LENRGWQKSA GVKYFAPFEP AQIQALIPLA KDIIARYHIK PENVVAHADI DATA SEQUENCE APQRKDDPGP LFPWQQLAQQ GIGAWPDAQR VNFYLAGRAP HTPVDTASLL DATA SEQUENCE ELLARYGYDV KPDMTPREQR RVIMAFQMHF RPTLYNGEAD AETQAIAEAL DATA SEQUENCE LEKYGQD 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.599 176.600 -0.002 0.000 1.382 5 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 5 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 6 K N 0.687 121.086 120.400 -0.001 0.000 2.079 6 K HA 0.241 4.561 4.320 0.000 0.000 0.255 6 K C 0.350 176.951 176.600 0.002 0.000 1.114 6 K CA 1.431 57.718 56.287 0.000 0.000 1.056 6 K CB -0.853 31.647 32.500 0.000 0.000 1.176 6 K HN 0.709 nan 8.250 nan 0.000 0.353 7 G N 3.111 111.912 108.800 0.002 0.000 2.136 7 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 7 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 7 G C -0.264 174.640 174.900 0.006 0.000 0.989 7 G CA 0.151 45.254 45.100 0.004 0.000 0.682 7 G HN 0.491 nan 8.290 nan 0.000 0.522 8 I N 0.451 121.023 120.570 0.004 0.000 2.433 8 I HA 0.609 4.779 4.170 0.000 0.000 0.292 8 I C 0.177 176.292 176.117 -0.003 0.000 1.001 8 I CA -1.077 60.225 61.300 0.004 0.000 1.119 8 I CB 2.177 40.178 38.000 0.003 0.000 1.289 8 I HN -0.029 nan 8.210 nan 0.000 0.438 9 V N 5.832 125.743 119.914 -0.004 0.000 2.495 9 V HA 0.479 4.599 4.120 0.000 0.000 0.298 9 V C -0.165 175.895 176.094 -0.058 0.000 1.031 9 V CA -0.894 61.393 62.300 -0.022 0.000 0.871 9 V CB 1.664 33.481 31.823 -0.009 0.000 0.988 9 V HN 0.551 nan 8.190 nan 0.000 0.432 10 E N 4.109 124.261 120.200 -0.080 0.000 2.277 10 E HA 0.588 4.938 4.350 0.000 0.000 0.274 10 E C -0.838 175.638 176.600 -0.207 0.000 1.022 10 E CA -0.616 55.707 56.400 -0.128 0.000 0.853 10 E CB 2.035 31.682 29.700 -0.089 0.000 1.086 10 E HN 0.480 nan 8.360 nan 0.000 0.397 11 K N 1.210 121.408 120.400 -0.338 0.000 2.509 11 K HA 0.287 4.607 4.320 0.000 0.000 0.266 11 K C -0.512 175.884 176.600 -0.340 0.000 0.987 11 K CA -0.784 55.235 56.287 -0.446 0.000 0.868 11 K CB 1.641 33.540 32.500 -1.001 0.000 1.421 11 K HN 0.384 nan 8.250 nan 0.000 0.444 12 E N 0.589 120.657 120.200 -0.220 0.000 2.238 12 E HA 0.183 4.533 4.350 0.000 0.000 0.264 12 E C 0.573 177.144 176.600 -0.047 0.000 1.136 12 E CA 0.671 57.011 56.400 -0.099 0.000 0.929 12 E CB 0.048 29.728 29.700 -0.033 0.000 1.010 12 E HN 0.875 nan 8.360 nan 0.000 0.440 13 G N 3.384 112.178 108.800 -0.011 0.000 2.278 13 G HA2 -0.245 3.715 3.960 0.000 0.000 0.210 13 G HA3 -0.245 3.715 3.960 0.000 0.000 0.210 13 G C -0.414 174.625 174.900 0.232 0.000 1.000 13 G CA 0.111 45.295 45.100 0.140 0.000 0.635 13 G HN 0.612 nan 8.290 nan 0.000 0.495 14 Y N -1.580 118.721 120.300 0.002 0.000 2.702 14 Y HA 0.787 5.337 4.550 0.000 0.000 0.336 14 Y C -0.852 175.049 175.900 0.002 0.000 1.203 14 Y CA -1.275 56.827 58.100 0.002 0.000 1.072 14 Y CB 0.619 39.080 38.460 0.003 0.000 1.327 14 Y HN 0.206 nan 8.280 nan 0.000 0.456 15 Q N 1.741 121.595 119.800 0.090 0.000 2.274 15 Q HA 0.707 5.047 4.340 0.000 0.000 0.260 15 Q C -1.639 174.446 176.000 0.142 0.000 0.974 15 Q CA -1.082 54.736 55.803 0.024 0.000 0.876 15 Q CB 2.069 30.823 28.738 0.027 0.000 1.297 15 Q HN 0.777 nan 8.270 nan 0.000 0.446 16 L N 1.974 123.252 121.223 0.090 0.000 2.317 16 L HA 0.417 4.757 4.340 0.000 0.000 0.281 16 L C -0.570 176.335 176.870 0.058 0.000 1.024 16 L CA -0.717 54.192 54.840 0.115 0.000 0.810 16 L CB 1.589 43.725 42.059 0.129 0.000 1.240 16 L HN 0.535 nan 8.230 nan 0.000 0.427 17 D N 1.266 121.697 120.400 0.052 0.000 2.392 17 D HA 0.179 4.819 4.640 0.000 0.000 0.228 17 D C 0.556 176.871 176.300 0.026 0.000 1.074 17 D CA -0.274 53.745 54.000 0.031 0.000 0.838 17 D CB 1.650 42.467 40.800 0.028 0.000 1.067 17 D HN 0.622 nan 8.370 nan 0.000 0.511 18 T N 0.803 115.368 114.554 0.020 0.000 3.145 18 T HA 0.190 4.540 4.350 0.000 0.000 0.255 18 T C 1.518 176.223 174.700 0.008 0.000 1.039 18 T CA -0.260 61.849 62.100 0.015 0.000 0.928 18 T CB 0.195 69.072 68.868 0.015 0.000 1.029 18 T HN 0.232 nan 8.240 nan 0.000 0.554 19 R N 0.899 121.403 120.500 0.008 0.000 2.115 19 R HA 0.115 4.456 4.340 0.000 0.000 0.230 19 R C 0.502 176.803 176.300 0.002 0.000 1.111 19 R CA 0.672 56.775 56.100 0.004 0.000 0.976 19 R CB 0.060 30.363 30.300 0.005 0.000 0.870 19 R HN 0.142 nan 8.270 nan 0.000 0.445 20 R N 1.907 122.409 120.500 0.002 0.000 2.215 20 R HA 0.179 4.519 4.340 0.000 0.000 0.336 20 R C -0.746 175.551 176.300 -0.005 0.000 0.996 20 R CA -0.129 55.970 56.100 -0.001 0.000 0.847 20 R CB 1.337 31.637 30.300 0.001 0.000 1.127 20 R HN 0.202 nan 8.270 nan 0.000 0.465 21 Q N 1.124 120.918 119.800 -0.011 0.000 2.257 21 Q HA 0.499 4.839 4.340 0.000 0.000 0.255 21 Q C -0.256 175.727 176.000 -0.027 0.000 0.920 21 Q CA -0.475 55.316 55.803 -0.020 0.000 0.927 21 Q CB 1.990 30.713 28.738 -0.024 0.000 1.229 21 Q HN 0.599 nan 8.270 nan 0.000 0.433 22 A N 2.393 125.192 122.820 -0.034 0.000 2.425 22 A HA 0.021 4.341 4.320 0.000 0.000 0.249 22 A C 0.655 178.198 177.584 -0.069 0.000 1.084 22 A CA -0.128 51.885 52.037 -0.040 0.000 0.781 22 A CB 0.512 19.491 19.000 -0.035 0.000 1.019 22 A HN 0.958 nan 8.150 nan 0.000 0.490 23 Q N 1.216 120.983 119.800 -0.056 0.000 2.119 23 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 23 Q C 1.021 176.935 176.000 -0.144 0.000 0.972 23 Q CA 1.360 57.120 55.803 -0.072 0.000 0.847 23 Q CB -0.101 28.626 28.738 -0.020 0.000 0.903 23 Q HN 0.856 nan 8.270 nan 0.000 0.433 24 A N 0.665 123.427 122.820 -0.097 0.000 2.923 24 A HA 0.575 4.895 4.320 0.000 0.000 0.306 24 A C -0.623 176.811 177.584 -0.250 0.000 1.542 24 A CA -0.010 51.975 52.037 -0.087 0.000 1.225 24 A CB -0.143 18.920 19.000 0.106 0.000 1.147 24 A HN 0.205 nan 8.150 nan 0.000 0.542 25 A N 1.964 124.371 122.820 -0.687 0.000 2.408 25 A HA 0.758 5.078 4.320 0.000 0.000 0.295 25 A C -1.294 175.810 177.584 -0.800 0.000 1.040 25 A CA -0.352 51.404 52.037 -0.469 0.000 0.707 25 A CB 0.899 19.747 19.000 -0.254 0.000 1.235 25 A HN 0.633 nan 8.150 nan 0.000 0.418 26 Y N 1.091 121.408 120.300 0.028 0.000 2.571 26 Y HA 0.570 5.120 4.550 0.000 0.000 0.341 26 Y C -2.064 173.874 175.900 0.064 0.000 1.076 26 Y CA -1.873 56.249 58.100 0.038 0.000 1.029 26 Y CB 1.316 39.794 38.460 0.030 0.000 1.308 26 Y HN 0.593 nan 8.280 nan 0.000 0.461 27 P HA 0.173 nan 4.420 nan 0.000 0.266 27 P C 0.128 177.511 177.300 0.138 0.000 1.193 27 P CA -0.162 63.066 63.100 0.215 0.000 0.770 27 P CB 0.882 32.767 31.700 0.308 0.000 0.836 28 R N 0.915 121.460 120.500 0.074 0.000 2.240 28 R HA 0.140 4.480 4.340 0.000 0.000 0.203 28 R C 0.489 176.774 176.300 -0.024 0.000 1.011 28 R CA 0.343 56.463 56.100 0.033 0.000 1.007 28 R CB -0.179 30.136 30.300 0.025 0.000 0.911 28 R HN 0.461 nan 8.270 nan 0.000 0.468 29 I N 1.340 121.833 120.570 -0.128 0.000 2.325 29 I HA 0.063 4.233 4.170 0.000 0.000 0.291 29 I C 0.616 176.687 176.117 -0.077 0.000 1.019 29 I CA 0.247 61.404 61.300 -0.237 0.000 1.302 29 I CB 1.442 39.000 38.000 -0.736 0.000 1.401 29 I HN -0.053 nan 8.210 nan 0.000 0.485 30 K N 3.910 124.306 120.400 -0.006 0.000 2.491 30 K HA 0.323 4.643 4.320 0.000 0.000 0.211 30 K C -0.649 176.001 176.600 0.083 0.000 1.210 30 K CA 0.081 56.408 56.287 0.066 0.000 1.003 30 K CB 1.261 33.803 32.500 0.071 0.000 1.009 30 K HN 0.310 nan 8.250 nan 0.000 0.577 31 V N 1.934 121.882 119.914 0.058 0.000 2.709 31 V HA 0.380 4.500 4.120 0.000 0.000 0.308 31 V C -1.607 174.515 176.094 0.046 0.000 1.062 31 V CA -0.992 61.346 62.300 0.063 0.000 0.901 31 V CB 2.119 33.986 31.823 0.074 0.000 1.003 31 V HN -0.006 nan 8.190 nan 0.000 0.425 32 L N 5.972 127.219 121.223 0.040 0.000 2.319 32 L HA 0.689 5.029 4.340 0.000 0.000 0.281 32 L C -0.588 176.287 176.870 0.008 0.000 1.005 32 L CA -0.054 54.808 54.840 0.038 0.000 0.828 32 L CB 1.630 43.725 42.059 0.060 0.000 1.227 32 L HN 0.458 nan 8.230 nan 0.000 0.415 33 V N 6.250 126.169 119.914 0.009 0.000 2.394 33 V HA 0.461 4.581 4.120 0.000 0.000 0.282 33 V C 0.133 176.132 176.094 -0.158 0.000 1.031 33 V CA -0.646 61.612 62.300 -0.069 0.000 0.881 33 V CB 1.467 33.315 31.823 0.040 0.000 0.982 33 V HN 0.478 nan 8.190 nan 0.000 0.451 34 I N 4.984 125.399 120.570 -0.258 0.000 2.353 34 I HA 0.495 4.665 4.170 0.000 0.000 0.293 34 I C 0.169 175.984 176.117 -0.504 0.000 0.992 34 I CA -0.140 60.944 61.300 -0.361 0.000 1.268 34 I CB 0.808 38.431 38.000 -0.628 0.000 1.387 34 I HN 0.612 nan 8.210 nan 0.000 0.478 35 H N 5.333 124.286 119.070 -0.195 0.000 2.834 35 H HA 0.465 5.021 4.556 0.000 0.000 0.369 35 H C -0.978 174.318 175.328 -0.054 0.000 1.174 35 H CA -0.434 55.524 56.048 -0.150 0.000 1.165 35 H CB 2.515 32.229 29.762 -0.080 0.000 1.820 35 H HN 0.466 nan 8.280 nan 0.000 0.558 36 Y N -1.439 119.007 120.300 0.244 0.000 2.567 36 Y HA 0.316 4.866 4.550 0.000 0.000 0.333 36 Y C 1.284 177.276 175.900 0.154 0.000 1.106 36 Y CA -1.114 57.118 58.100 0.220 0.000 1.157 36 Y CB 0.226 38.829 38.460 0.238 0.000 1.277 36 Y HN 0.601 nan 8.280 nan 0.000 0.490 37 T N -2.363 112.418 114.554 0.379 0.000 3.035 37 T HA 0.301 4.651 4.350 0.000 0.000 0.259 37 T C 1.252 176.049 174.700 0.162 0.000 1.078 37 T CA 0.433 62.649 62.100 0.193 0.000 1.132 37 T CB -0.804 68.113 68.868 0.081 0.000 0.900 37 T HN 1.754 nan 8.240 nan 0.000 0.480 38 A N 0.961 123.862 122.820 0.135 0.000 2.704 38 A HA -0.064 4.256 4.320 0.000 0.000 0.299 38 A C 0.141 177.672 177.584 -0.089 0.000 1.507 38 A CA 1.148 53.138 52.037 -0.078 0.000 0.776 38 A CB -2.184 16.771 19.000 -0.074 0.000 1.027 38 A HN 0.754 nan 8.150 nan 0.000 0.475 39 D N -1.687 118.675 120.400 -0.063 0.000 2.742 39 D HA 0.427 5.067 4.640 0.000 0.000 0.262 39 D C -0.691 175.581 176.300 -0.045 0.000 1.240 39 D CA 0.301 54.262 54.000 -0.065 0.000 0.752 39 D CB 0.629 41.393 40.800 -0.060 0.000 1.290 39 D HN 0.398 nan 8.370 nan 0.000 0.420 40 D N -0.494 119.880 120.400 -0.043 0.000 2.377 40 D HA 0.152 4.792 4.640 0.000 0.000 0.245 40 D C 1.303 177.603 176.300 -0.001 0.000 1.196 40 D CA -0.491 53.504 54.000 -0.008 0.000 0.962 40 D CB 0.531 41.325 40.800 -0.010 0.000 1.127 40 D HN 0.217 nan 8.370 nan 0.000 0.471 41 F N 0.387 120.278 119.950 -0.099 0.000 2.075 41 F HA -0.177 4.350 4.527 0.000 0.000 0.297 41 F C 1.723 177.424 175.800 -0.166 0.000 1.113 41 F CA 1.781 59.693 58.000 -0.146 0.000 1.218 41 F CB -0.270 38.615 39.000 -0.193 0.000 0.984 41 F HN 0.288 nan 8.300 nan 0.000 0.472 42 D N -0.265 120.086 120.400 -0.082 0.000 2.123 42 D HA -0.157 4.483 4.640 0.000 0.000 0.196 42 D C 2.464 178.633 176.300 -0.217 0.000 0.992 42 D CA 1.730 55.631 54.000 -0.165 0.000 0.833 42 D CB -0.608 40.177 40.800 -0.025 0.000 0.954 42 D HN 0.272 nan 8.370 nan 0.000 0.455 43 S N 0.392 116.003 115.700 -0.149 0.000 2.368 43 S HA -0.105 4.365 4.470 0.000 0.000 0.225 43 S C 2.228 176.727 174.600 -0.168 0.000 1.030 43 S CA 0.988 59.110 58.200 -0.129 0.000 0.999 43 S CB -0.153 62.995 63.200 -0.086 0.000 0.844 43 S HN 0.169 nan 8.310 nan 0.000 0.459 44 S N 1.622 117.190 115.700 -0.220 0.000 2.368 44 S HA 0.007 4.478 4.470 0.000 0.000 0.224 44 S C 1.813 176.235 174.600 -0.297 0.000 1.029 44 S CA 0.773 58.840 58.200 -0.220 0.000 0.988 44 S CB -0.434 62.643 63.200 -0.206 0.000 0.838 44 S HN 0.336 nan 8.310 nan 0.000 0.462 45 L N 2.149 123.079 121.223 -0.488 0.000 2.046 45 L HA -0.022 4.318 4.340 0.000 0.000 0.208 45 L C 2.358 179.074 176.870 -0.256 0.000 1.077 45 L CA 1.841 56.398 54.840 -0.472 0.000 0.747 45 L CB -1.093 40.527 42.059 -0.731 0.000 0.896 45 L HN 0.241 nan 8.230 nan 0.000 0.432 46 A N -1.476 121.217 122.820 -0.211 0.000 1.873 46 A HA -0.251 4.069 4.320 0.000 0.000 0.218 46 A C 2.291 179.813 177.584 -0.104 0.000 1.193 46 A CA 2.606 54.565 52.037 -0.130 0.000 0.629 46 A CB -1.320 17.618 19.000 -0.105 0.000 0.826 46 A HN 0.519 nan 8.150 nan 0.000 0.447 47 T N 0.295 114.784 114.554 -0.107 0.000 2.777 47 T HA -0.026 4.324 4.350 0.000 0.000 0.266 47 T C 1.623 176.281 174.700 -0.070 0.000 1.040 47 T CA 1.414 63.470 62.100 -0.073 0.000 1.141 47 T CB -0.350 68.480 68.868 -0.064 0.000 0.868 47 T HN 0.343 nan 8.240 nan 0.000 0.444 48 L N 1.667 122.831 121.223 -0.099 0.000 2.622 48 L HA 0.048 4.388 4.340 0.000 0.000 0.233 48 L C 2.173 178.985 176.870 -0.096 0.000 1.156 48 L CA 0.857 55.641 54.840 -0.094 0.000 0.866 48 L CB -0.556 41.434 42.059 -0.115 0.000 0.980 48 L HN 0.402 nan 8.230 nan 0.000 0.448 49 T N -6.430 108.068 114.554 -0.094 0.000 3.085 49 T HA 0.170 4.520 4.350 0.000 0.000 0.264 49 T C 0.341 174.995 174.700 -0.077 0.000 1.019 49 T CA -0.477 61.570 62.100 -0.087 0.000 0.910 49 T CB 0.319 69.140 68.868 -0.077 0.000 1.059 49 T HN 0.015 nan 8.240 nan 0.000 0.542 50 D N 2.000 122.363 120.400 -0.062 0.000 2.496 50 D HA 0.415 5.055 4.640 0.000 0.000 0.283 50 D C 1.016 177.293 176.300 -0.039 0.000 1.214 50 D CA -0.497 53.477 54.000 -0.043 0.000 1.089 50 D CB 0.936 41.721 40.800 -0.025 0.000 1.141 50 D HN 0.265 nan 8.370 nan 0.000 0.580 51 K N -0.337 120.061 120.400 -0.003 0.000 2.372 51 K HA 0.241 4.561 4.320 0.000 0.000 0.200 51 K C 0.857 177.550 176.600 0.155 0.000 1.022 51 K CA 0.231 56.524 56.287 0.010 0.000 1.125 51 K CB 0.585 33.087 32.500 0.003 0.000 0.855 51 K HN 0.044 nan 8.250 nan 0.000 0.524 52 Q N 0.236 120.140 119.800 0.173 0.000 2.442 52 Q HA 0.191 4.531 4.340 0.000 0.000 0.228 52 Q C 0.532 176.740 176.000 0.346 0.000 0.902 52 Q CA 0.836 56.797 55.803 0.263 0.000 0.933 52 Q CB 1.166 29.978 28.738 0.123 0.000 1.071 52 Q HN 0.301 nan 8.270 nan 0.000 0.562 53 V N -1.504 118.535 119.914 0.209 0.000 3.049 53 V HA 0.933 5.053 4.120 0.000 0.000 0.309 53 V C -0.707 175.432 176.094 0.074 0.000 1.148 53 V CA -0.631 61.779 62.300 0.183 0.000 0.990 53 V CB 2.103 33.974 31.823 0.081 0.000 1.039 53 V HN 0.203 nan 8.190 nan 0.000 0.430 54 S N 1.386 117.118 115.700 0.054 0.000 2.656 54 S HA 0.971 5.441 4.470 0.000 0.000 0.273 54 S C -0.518 174.028 174.600 -0.089 0.000 1.168 54 S CA -0.064 58.099 58.200 -0.061 0.000 0.817 54 S CB 1.650 64.768 63.200 -0.137 0.000 1.146 54 S HN 2.508 nan 8.310 nan 0.000 0.475 55 S N -0.847 114.754 115.700 -0.165 0.000 2.618 55 S HA 0.578 5.048 4.470 0.000 0.000 0.277 55 S C -0.154 174.270 174.600 -0.294 0.000 1.138 55 S CA -0.736 57.330 58.200 -0.224 0.000 0.844 55 S CB 0.728 63.828 63.200 -0.166 0.000 1.127 55 S HN 0.817 nan 8.310 nan 0.000 0.474 56 H N -0.338 118.615 119.070 -0.195 0.000 2.395 56 H HA 0.265 4.821 4.556 0.000 0.000 0.299 56 H C -0.534 174.455 175.328 -0.565 0.000 1.070 56 H CA 1.693 57.518 56.048 -0.371 0.000 1.356 56 H CB -0.042 29.484 29.762 -0.393 0.000 1.401 56 H HN 0.552 nan 8.280 nan 0.000 0.524 57 Y N -0.525 119.849 120.300 0.123 0.000 2.499 57 Y HA 0.407 4.958 4.550 0.000 0.000 0.347 57 Y C -0.994 174.977 175.900 0.118 0.000 0.987 57 Y CA -1.370 56.807 58.100 0.128 0.000 1.044 57 Y CB 2.061 40.593 38.460 0.121 0.000 1.245 57 Y HN -0.108 nan 8.280 nan 0.000 0.461 58 L N 3.248 124.679 121.223 0.347 0.000 2.372 58 L HA 0.728 5.068 4.340 0.000 0.000 0.274 58 L C -1.611 175.505 176.870 0.410 0.000 0.988 58 L CA -0.694 54.319 54.840 0.288 0.000 0.833 58 L CB 1.384 43.535 42.059 0.155 0.000 1.236 58 L HN 0.435 nan 8.230 nan 0.000 0.410 59 V N 7.411 127.521 119.914 0.327 0.000 2.350 59 V HA 0.494 4.614 4.120 0.000 0.000 0.276 59 V C -1.982 174.287 176.094 0.292 0.000 1.028 59 V CA -1.587 60.898 62.300 0.308 0.000 0.860 59 V CB 1.043 32.995 31.823 0.216 0.000 0.990 59 V HN 0.678 nan 8.190 nan 0.000 0.453 60 P HA 0.132 nan 4.420 nan 0.000 0.271 60 P C 0.761 178.130 177.300 0.115 0.000 1.233 60 P CA 0.015 63.189 63.100 0.123 0.000 0.789 60 P CB 0.755 32.349 31.700 -0.176 0.000 0.951 61 A N 1.206 124.075 122.820 0.083 0.000 1.908 61 A HA -0.052 4.268 4.320 0.000 0.000 0.218 61 A C 0.738 178.351 177.584 0.049 0.000 1.181 61 A CA 1.778 53.856 52.037 0.068 0.000 0.627 61 A CB -0.758 18.260 19.000 0.029 0.000 0.818 61 A HN 0.410 nan 8.150 nan 0.000 0.445 62 V N 1.257 121.180 119.914 0.016 0.000 2.385 62 V HA 0.282 4.402 4.120 0.000 0.000 0.277 62 V C -2.828 173.268 176.094 0.004 0.000 1.012 62 V CA -1.580 60.727 62.300 0.011 0.000 0.832 62 V CB 1.247 33.066 31.823 -0.006 0.000 1.028 62 V HN 0.168 nan 8.190 nan 0.000 0.436 63 P HA 0.215 nan 4.420 nan 0.000 0.268 63 P C -2.381 174.956 177.300 0.062 0.000 1.204 63 P CA -0.845 62.302 63.100 0.078 0.000 0.768 63 P CB 0.013 31.784 31.700 0.118 0.000 0.842 64 P HA 0.139 nan 4.420 nan 0.000 0.272 64 P C -0.579 176.745 177.300 0.041 0.000 1.223 64 P CA 0.064 63.191 63.100 0.045 0.000 0.784 64 P CB 0.958 32.759 31.700 0.168 0.000 0.923 65 R N 1.633 122.048 120.500 -0.142 0.000 2.562 65 R HA 0.602 4.942 4.340 0.000 0.000 0.298 65 R C -0.824 175.270 176.300 -0.344 0.000 0.961 65 R CA -0.547 55.488 56.100 -0.107 0.000 0.881 65 R CB 1.263 31.523 30.300 -0.068 0.000 1.159 65 R HN 0.471 nan 8.270 nan 0.000 0.450 66 Y N 0.600 120.885 120.300 -0.024 0.000 2.492 66 Y HA 0.170 4.720 4.550 0.000 0.000 0.346 66 Y C 0.517 176.400 175.900 -0.028 0.000 0.997 66 Y CA -1.323 56.760 58.100 -0.027 0.000 1.025 66 Y CB 1.830 40.266 38.460 -0.041 0.000 1.263 66 Y HN 0.709 nan 8.280 nan 0.000 0.454 67 N N 1.629 120.397 118.700 0.112 0.000 2.708 67 N HA -0.213 4.527 4.740 0.000 0.000 0.249 67 N C 0.808 176.337 175.510 0.032 0.000 1.097 67 N CA 1.763 54.847 53.050 0.058 0.000 0.710 67 N CB -1.008 37.512 38.487 0.056 0.000 1.032 67 N HN 1.353 nan 8.380 nan 0.000 0.551 68 G N -1.578 107.232 108.800 0.017 0.000 2.148 68 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 68 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 68 G C -0.122 174.783 174.900 0.009 0.000 0.981 68 G CA 0.870 45.971 45.100 0.002 0.000 0.670 68 G HN 0.659 nan 8.290 nan 0.000 0.528 69 K N 0.744 121.162 120.400 0.030 0.000 2.371 69 K HA 0.518 4.838 4.320 0.000 0.000 0.251 69 K C -2.654 173.980 176.600 0.057 0.000 0.934 69 K CA -2.174 54.133 56.287 0.033 0.000 0.798 69 K CB 3.037 35.555 32.500 0.030 0.000 1.204 69 K HN -0.015 nan 8.250 nan 0.000 0.427 70 P HA 0.052 nan 4.420 nan 0.000 0.271 70 P C -1.081 176.266 177.300 0.078 0.000 1.216 70 P CA -0.214 62.927 63.100 0.067 0.000 0.771 70 P CB 0.768 32.498 31.700 0.050 0.000 0.864 71 R N 3.598 124.169 120.500 0.118 0.000 2.265 71 R HA 0.541 4.881 4.340 0.000 0.000 0.319 71 R C -0.579 175.772 176.300 0.085 0.000 1.006 71 R CA -0.586 55.522 56.100 0.012 0.000 0.880 71 R CB 0.220 30.468 30.300 -0.087 0.000 1.077 71 R HN 0.459 nan 8.270 nan 0.000 0.454 72 I N 3.386 123.978 120.570 0.037 0.000 2.603 72 I HA 0.335 4.505 4.170 0.000 0.000 0.300 72 I C -0.260 175.984 176.117 0.210 0.000 1.017 72 I CA -0.850 60.601 61.300 0.251 0.000 1.098 72 I CB 1.874 39.985 38.000 0.185 0.000 1.279 72 I HN 0.471 nan 8.210 nan 0.000 0.437 73 W N 5.066 126.500 121.300 0.223 0.000 2.338 73 W HA 0.333 4.993 4.660 0.000 0.000 0.307 73 W C -0.107 176.518 176.519 0.177 0.000 1.167 73 W CA -0.324 57.138 57.345 0.194 0.000 1.208 73 W CB 1.551 31.152 29.460 0.236 0.000 1.228 73 W HN 0.436 nan 8.180 nan 0.000 0.499 74 Q N 3.454 123.375 119.800 0.201 0.000 2.325 74 Q HA 0.279 4.619 4.340 0.000 0.000 0.262 74 Q C 0.015 176.004 176.000 -0.018 0.000 0.968 74 Q CA -0.207 55.597 55.803 0.003 0.000 0.877 74 Q CB 1.260 29.957 28.738 -0.067 0.000 1.253 74 Q HN 0.641 nan 8.270 nan 0.000 0.448 75 L N 2.861 124.032 121.223 -0.086 0.000 2.575 75 L HA 0.337 4.677 4.340 0.000 0.000 0.228 75 L C -0.352 176.446 176.870 -0.120 0.000 1.075 75 L CA 0.052 54.852 54.840 -0.066 0.000 0.867 75 L CB 1.174 43.192 42.059 -0.069 0.000 1.097 75 L HN 0.348 nan 8.230 nan 0.000 0.485 76 V N 0.043 119.856 119.914 -0.168 0.000 2.711 76 V HA 0.334 4.454 4.120 0.000 0.000 0.304 76 V C -2.494 173.577 176.094 -0.038 0.000 1.097 76 V CA -1.490 60.722 62.300 -0.147 0.000 0.906 76 V CB 2.123 33.761 31.823 -0.308 0.000 1.015 76 V HN -0.115 nan 8.190 nan 0.000 0.427 77 P HA 0.138 nan 4.420 nan 0.000 0.266 77 P C 0.713 178.086 177.300 0.121 0.000 1.195 77 P CA 0.206 63.328 63.100 0.037 0.000 0.768 77 P CB 0.708 32.422 31.700 0.024 0.000 0.838 78 E N 1.528 121.781 120.200 0.089 0.000 2.204 78 E HA -0.210 4.140 4.350 0.000 0.000 0.195 78 E C 1.462 178.076 176.600 0.023 0.000 0.990 78 E CA 0.966 57.374 56.400 0.013 0.000 0.821 78 E CB -0.046 29.707 29.700 0.088 0.000 0.750 78 E HN 0.587 nan 8.360 nan 0.000 0.477 79 Q N 0.395 120.237 119.800 0.070 0.000 2.364 79 Q HA -0.042 4.298 4.340 0.000 0.000 0.207 79 Q C 0.285 176.322 176.000 0.062 0.000 0.970 79 Q CA 0.678 56.517 55.803 0.060 0.000 0.888 79 Q CB 0.183 28.960 28.738 0.065 0.000 0.951 79 Q HN 0.307 nan 8.270 nan 0.000 0.469 80 E N 0.962 121.217 120.200 0.092 0.000 2.222 80 E HA 0.273 4.623 4.350 0.000 0.000 0.272 80 E C -0.771 175.942 176.600 0.189 0.000 0.982 80 E CA -0.694 55.760 56.400 0.091 0.000 0.842 80 E CB 1.319 31.039 29.700 0.034 0.000 1.144 80 E HN -0.003 nan 8.360 nan 0.000 0.397 81 L N -0.351 120.957 121.223 0.142 0.000 2.395 81 L HA 0.632 4.972 4.340 0.000 0.000 0.269 81 L C -0.232 176.668 176.870 0.049 0.000 1.133 81 L CA -0.248 54.709 54.840 0.195 0.000 0.812 81 L CB 0.690 42.861 42.059 0.186 0.000 1.125 81 L HN 0.427 nan 8.230 nan 0.000 0.452 82 A N 1.957 124.785 122.820 0.014 0.000 2.311 82 A HA 0.639 4.959 4.320 0.000 0.000 0.334 82 A C -1.021 176.713 177.584 0.249 0.000 1.139 82 A CA -0.536 51.432 52.037 -0.115 0.000 0.830 82 A CB 0.573 19.248 19.000 -0.541 0.000 1.234 82 A HN 0.782 nan 8.150 nan 0.000 0.483 83 W N 2.194 123.462 121.300 -0.053 0.000 1.611 83 W HA 0.349 5.009 4.660 0.000 0.000 0.395 83 W C 0.862 177.338 176.519 -0.070 0.000 0.698 83 W CA -0.053 57.254 57.345 -0.063 0.000 1.845 83 W CB -0.578 28.847 29.460 -0.057 0.000 1.818 83 W HN 1.057 nan 8.180 nan 0.000 0.270 84 H N -1.673 117.420 119.070 0.039 0.000 2.800 84 H HA 0.421 4.977 4.556 0.000 0.000 0.257 84 H C 1.760 177.012 175.328 -0.127 0.000 0.967 84 H CA 0.859 56.812 56.048 -0.158 0.000 1.192 84 H CB -0.091 29.510 29.762 -0.268 0.000 1.441 84 H HN -0.008 nan 8.280 nan 0.000 0.461 85 A N 1.342 123.791 122.820 -0.619 0.000 1.935 85 A HA 0.469 4.789 4.320 0.000 0.000 0.214 85 A C 1.874 179.491 177.584 0.055 0.000 1.178 85 A CA 0.900 52.781 52.037 -0.261 0.000 0.640 85 A CB -1.050 17.759 19.000 -0.318 0.000 0.825 85 A HN 0.911 nan 8.150 nan 0.000 0.447 86 G N -0.633 108.127 108.800 -0.068 0.000 2.575 86 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 86 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 86 G C -0.008 174.869 174.900 -0.038 0.000 1.264 86 G CA -0.081 44.987 45.100 -0.054 0.000 0.935 86 G HN 0.750 nan 8.290 nan 0.000 0.568 87 I N 2.153 122.705 120.570 -0.030 0.000 2.662 87 I HA 0.370 4.540 4.170 0.000 0.000 0.285 87 I C 0.906 177.034 176.117 0.018 0.000 1.161 87 I CA 1.359 62.649 61.300 -0.016 0.000 1.415 87 I CB 0.194 38.183 38.000 -0.018 0.000 1.385 87 I HN 0.911 nan 8.210 nan 0.000 0.552 88 S N 4.532 120.248 115.700 0.025 0.000 2.565 88 S HA 0.918 5.388 4.470 0.000 0.000 0.269 88 S C -1.024 173.615 174.600 0.065 0.000 1.153 88 S CA -0.873 57.361 58.200 0.056 0.000 0.835 88 S CB 2.091 65.329 63.200 0.064 0.000 1.122 88 S HN 0.836 nan 8.310 nan 0.000 0.462 89 A N 1.236 124.119 122.820 0.105 0.000 2.488 89 A HA 0.730 5.050 4.320 0.000 0.000 0.295 89 A C -1.798 175.927 177.584 0.235 0.000 1.045 89 A CA -0.415 51.693 52.037 0.117 0.000 0.703 89 A CB 1.108 20.152 19.000 0.074 0.000 1.271 89 A HN 1.126 nan 8.150 nan 0.000 0.400 90 W N 3.677 124.933 121.300 -0.073 0.000 3.216 90 W HA 0.413 5.073 4.660 0.000 0.000 0.335 90 W C -0.120 176.332 176.519 -0.113 0.000 1.077 90 W CA -0.535 56.738 57.345 -0.119 0.000 1.252 90 W CB 1.114 30.503 29.460 -0.118 0.000 1.312 90 W HN 1.010 nan 8.180 nan 0.000 0.446 91 R N 3.352 123.365 120.500 -0.812 0.000 3.422 91 R HA -0.229 4.111 4.340 0.000 0.000 0.267 91 R C 0.896 177.004 176.300 -0.319 0.000 1.074 91 R CA 1.511 57.194 56.100 -0.694 0.000 0.718 91 R CB -1.585 28.209 30.300 -0.843 0.000 1.157 91 R HN 1.102 nan 8.270 nan 0.000 0.440 92 G N -2.358 106.313 108.800 -0.214 0.000 2.254 92 G HA2 -0.261 3.699 3.960 0.000 0.000 0.225 92 G HA3 -0.261 3.699 3.960 0.000 0.000 0.225 92 G C 0.186 175.048 174.900 -0.063 0.000 1.003 92 G CA 0.081 45.109 45.100 -0.120 0.000 0.622 92 G HN 0.848 nan 8.290 nan 0.000 0.507 93 A N 0.234 123.030 122.820 -0.040 0.000 2.279 93 A HA 0.916 5.236 4.320 0.000 0.000 0.303 93 A C 0.624 178.225 177.584 0.028 0.000 1.108 93 A CA 1.063 53.104 52.037 0.008 0.000 0.830 93 A CB 0.915 19.939 19.000 0.040 0.000 1.106 93 A HN 1.738 nan 8.150 nan 0.000 0.493 94 T N -2.045 112.524 114.554 0.026 0.000 2.773 94 T HA 0.657 5.007 4.350 0.000 0.000 0.278 94 T C -0.178 174.538 174.700 0.026 0.000 1.011 94 T CA -0.823 61.294 62.100 0.029 0.000 1.014 94 T CB 0.769 69.646 68.868 0.014 0.000 1.293 94 T HN 0.824 nan 8.240 nan 0.000 0.554 95 R N 0.372 120.880 120.500 0.013 0.000 3.205 95 R HA -0.109 4.231 4.340 0.000 0.000 0.249 95 R C 0.807 177.114 176.300 0.012 0.000 0.937 95 R CA 0.022 56.123 56.100 0.001 0.000 0.641 95 R CB -1.656 28.646 30.300 0.004 0.000 1.114 95 R HN 0.495 nan 8.270 nan 0.000 0.451 96 L N 0.237 121.467 121.223 0.012 0.000 2.349 96 L HA -0.173 4.167 4.340 0.000 0.000 0.220 96 L C 1.911 178.788 176.870 0.011 0.000 1.130 96 L CA 1.619 56.475 54.840 0.026 0.000 0.791 96 L CB -0.688 41.396 42.059 0.041 0.000 0.918 96 L HN 0.393 nan 8.230 nan 0.000 0.444 97 N N 0.551 119.226 118.700 -0.043 0.000 2.137 97 N HA -0.196 4.545 4.740 0.000 0.000 0.190 97 N C 1.378 176.957 175.510 0.115 0.000 1.017 97 N CA 1.373 54.426 53.050 0.005 0.000 0.859 97 N CB -0.148 38.356 38.487 0.028 0.000 1.002 97 N HN 0.349 nan 8.380 nan 0.000 0.428 98 D N -0.947 119.501 120.400 0.080 0.000 2.144 98 D HA -0.076 4.564 4.640 0.000 0.000 0.199 98 D C 1.505 177.849 176.300 0.073 0.000 0.984 98 D CA 1.493 55.541 54.000 0.080 0.000 0.834 98 D CB -0.346 40.488 40.800 0.057 0.000 0.955 98 D HN 0.461 nan 8.370 nan 0.000 0.465 99 T N -2.717 111.878 114.554 0.068 0.000 3.132 99 T HA 0.276 4.626 4.350 0.000 0.000 0.274 99 T C 0.418 175.144 174.700 0.044 0.000 1.011 99 T CA -0.430 61.697 62.100 0.044 0.000 0.899 99 T CB 0.010 68.905 68.868 0.046 0.000 1.089 99 T HN 0.043 nan 8.240 nan 0.000 0.543 100 S N 0.508 116.272 115.700 0.106 0.000 2.634 100 S HA 0.797 5.267 4.470 0.000 0.000 0.296 100 S C -0.733 173.940 174.600 0.122 0.000 1.104 100 S CA -1.019 57.259 58.200 0.131 0.000 0.920 100 S CB 1.423 64.764 63.200 0.236 0.000 1.111 100 S HN 0.321 nan 8.310 nan 0.000 0.493 101 I N 1.229 121.791 120.570 -0.013 0.000 2.392 101 I HA 0.568 4.738 4.170 0.000 0.000 0.295 101 I C 0.573 176.639 176.117 -0.085 0.000 0.985 101 I CA -0.627 60.562 61.300 -0.185 0.000 1.221 101 I CB 1.808 39.682 38.000 -0.210 0.000 1.366 101 I HN 0.925 nan 8.210 nan 0.000 0.467 102 G N 6.901 115.605 108.800 -0.159 0.000 2.478 102 G HA2 0.702 4.662 3.960 0.000 0.000 0.317 102 G HA3 0.702 4.662 3.960 0.000 0.000 0.317 102 G C -0.860 174.033 174.900 -0.012 0.000 1.259 102 G CA -0.380 44.395 45.100 -0.542 0.000 0.933 102 G HN 0.457 nan 8.290 nan 0.000 0.478 103 I N 1.968 122.601 120.570 0.106 0.000 2.362 103 I HA 0.282 4.452 4.170 0.000 0.000 0.289 103 I C -0.284 175.936 176.117 0.172 0.000 0.994 103 I CA -0.629 60.773 61.300 0.170 0.000 1.158 103 I CB 1.944 40.012 38.000 0.114 0.000 1.315 103 I HN 0.281 nan 8.210 nan 0.000 0.451 104 E N 7.277 127.567 120.200 0.150 0.000 2.175 104 E HA 0.497 4.847 4.350 0.000 0.000 0.278 104 E C -1.005 175.703 176.600 0.180 0.000 0.969 104 E CA -0.662 55.823 56.400 0.142 0.000 0.796 104 E CB 2.529 32.260 29.700 0.051 0.000 1.104 104 E HN 0.458 nan 8.360 nan 0.000 0.395 105 L N 2.395 123.749 121.223 0.219 0.000 2.305 105 L HA 0.288 4.628 4.340 0.000 0.000 0.284 105 L C 0.579 177.614 176.870 0.274 0.000 1.013 105 L CA -0.605 54.399 54.840 0.273 0.000 0.819 105 L CB 1.367 43.643 42.059 0.361 0.000 1.227 105 L HN 0.435 nan 8.230 nan 0.000 0.417 106 E N 5.539 125.873 120.200 0.223 0.000 2.292 106 E HA 0.030 4.380 4.350 0.000 0.000 0.265 106 E C -0.933 175.730 176.600 0.105 0.000 1.093 106 E CA 0.240 56.736 56.400 0.160 0.000 0.922 106 E CB 0.472 30.279 29.700 0.179 0.000 1.001 106 E HN 0.625 nan 8.360 nan 0.000 0.444 107 N N 3.990 122.712 118.700 0.038 0.000 2.555 107 N HA -0.001 4.740 4.740 0.000 0.000 0.265 107 N C -0.002 175.365 175.510 -0.237 0.000 1.135 107 N CA -0.499 52.465 53.050 -0.143 0.000 0.925 107 N CB 1.301 39.631 38.487 -0.262 0.000 1.662 107 N HN 0.542 nan 8.380 nan 0.000 0.489 108 R N 2.207 122.525 120.500 -0.303 0.000 2.280 108 R HA 0.062 4.402 4.340 0.000 0.000 0.207 108 R C 1.099 177.087 176.300 -0.520 0.000 1.043 108 R CA 1.702 57.611 56.100 -0.318 0.000 1.006 108 R CB -0.674 29.486 30.300 -0.234 0.000 0.885 108 R HN 0.808 nan 8.270 nan 0.000 0.467 109 G N 0.783 109.091 108.800 -0.821 0.000 2.547 109 G HA2 -0.326 3.634 3.960 0.000 0.000 0.271 109 G HA3 -0.326 3.634 3.960 0.000 0.000 0.271 109 G C -0.319 174.296 174.900 -0.475 0.000 1.209 109 G CA 0.182 44.607 45.100 -1.126 0.000 0.959 109 G HN 0.478 nan 8.290 nan 0.000 0.563 110 W N 0.425 121.405 121.300 -0.533 0.000 2.449 110 W HA 0.822 5.482 4.660 0.000 0.000 0.331 110 W C -0.318 176.013 176.519 -0.314 0.000 1.119 110 W CA -0.864 56.092 57.345 -0.649 0.000 1.240 110 W CB 1.101 29.872 29.460 -1.149 0.000 1.251 110 W HN 0.726 nan 8.180 nan 0.000 0.576 111 Q N 2.049 121.939 119.800 0.151 0.000 2.305 111 Q HA 0.239 4.579 4.340 0.000 0.000 0.271 111 Q C -1.022 175.159 176.000 0.302 0.000 1.046 111 Q CA -0.732 55.172 55.803 0.167 0.000 0.798 111 Q CB 2.902 31.648 28.738 0.013 0.000 1.286 111 Q HN 0.411 nan 8.270 nan 0.000 0.435 112 K N 1.390 121.994 120.400 0.341 0.000 2.349 112 K HA 0.266 4.586 4.320 0.000 0.000 0.289 112 K C -0.658 176.053 176.600 0.184 0.000 1.064 112 K CA 0.045 56.469 56.287 0.230 0.000 0.947 112 K CB 1.035 33.645 32.500 0.184 0.000 1.007 112 K HN 0.235 nan 8.250 nan 0.000 0.478 113 S N 2.527 118.370 115.700 0.237 0.000 2.653 113 S HA 0.459 4.929 4.470 0.000 0.000 0.272 113 S C -0.453 174.275 174.600 0.212 0.000 1.221 113 S CA 0.032 58.354 58.200 0.203 0.000 1.149 113 S CB 0.573 63.877 63.200 0.174 0.000 1.029 113 S HN 0.750 nan 8.310 nan 0.000 0.481 114 A N 2.914 125.808 122.820 0.123 0.000 2.667 114 A HA 0.057 4.377 4.320 0.000 0.000 0.298 114 A C 1.722 179.356 177.584 0.083 0.000 1.483 114 A CA 1.071 53.165 52.037 0.095 0.000 0.738 114 A CB -2.156 16.903 19.000 0.099 0.000 1.067 114 A HN 2.515 nan 8.150 nan 0.000 0.451 115 G N -2.848 105.992 108.800 0.067 0.000 2.435 115 G HA2 -0.180 3.780 3.960 0.000 0.000 0.245 115 G HA3 -0.180 3.780 3.960 0.000 0.000 0.245 115 G C 0.694 175.597 174.900 0.005 0.000 1.073 115 G CA 0.516 45.634 45.100 0.030 0.000 0.638 115 G HN 2.001 nan 8.290 nan 0.000 0.521 116 V N 2.594 122.521 119.914 0.021 0.000 2.403 116 V HA 0.236 4.356 4.120 0.000 0.000 0.265 116 V C 1.128 177.186 176.094 -0.060 0.000 1.034 116 V CA 0.134 62.379 62.300 -0.092 0.000 1.036 116 V CB 1.080 32.769 31.823 -0.224 0.000 1.032 116 V HN 0.403 nan 8.190 nan 0.000 0.478 117 K N 4.672 125.010 120.400 -0.104 0.000 2.395 117 K HA 0.094 4.414 4.320 0.000 0.000 0.283 117 K C -1.029 175.540 176.600 -0.051 0.000 1.068 117 K CA 0.161 56.389 56.287 -0.098 0.000 1.039 117 K CB 0.004 32.324 32.500 -0.300 0.000 0.924 117 K HN 0.595 nan 8.250 nan 0.000 0.468 118 Y N 3.511 123.837 120.300 0.042 0.000 2.341 118 Y HA 0.269 4.819 4.550 0.000 0.000 0.337 118 Y C -0.066 175.868 175.900 0.056 0.000 1.014 118 Y CA -0.540 57.632 58.100 0.119 0.000 1.111 118 Y CB 0.925 39.441 38.460 0.092 0.000 1.194 118 Y HN 0.390 nan 8.280 nan 0.000 0.462 119 F N 1.453 121.587 119.950 0.307 0.000 2.411 119 F HA 0.707 5.234 4.527 0.000 0.000 0.324 119 F C 0.289 176.149 175.800 0.099 0.000 1.086 119 F CA -0.897 57.223 58.000 0.201 0.000 1.028 119 F CB 1.043 40.165 39.000 0.203 0.000 1.284 119 F HN 0.452 nan 8.300 nan 0.000 0.501 120 A N 2.230 125.137 122.820 0.145 0.000 2.292 120 A HA 0.671 4.991 4.320 0.000 0.000 0.319 120 A C -2.628 174.891 177.584 -0.107 0.000 1.206 120 A CA -1.797 50.218 52.037 -0.037 0.000 0.835 120 A CB 0.160 19.049 19.000 -0.184 0.000 1.164 120 A HN 0.388 nan 8.150 nan 0.000 0.505 121 P HA 0.220 nan 4.420 nan 0.000 0.269 121 P C -0.861 176.366 177.300 -0.122 0.000 1.209 121 P CA 0.197 63.300 63.100 0.005 0.000 0.776 121 P CB 0.196 31.921 31.700 0.041 0.000 0.876 122 F N 1.263 121.229 119.950 0.026 0.000 2.420 122 F HA 0.113 4.640 4.527 0.000 0.000 0.352 122 F C 1.335 177.128 175.800 -0.013 0.000 1.108 122 F CA -0.289 57.722 58.000 0.018 0.000 1.162 122 F CB 0.231 39.231 39.000 0.000 0.000 1.118 122 F HN 0.195 nan 8.300 nan 0.000 0.510 123 E N 5.411 125.681 120.200 0.116 0.000 2.585 123 E HA -0.063 4.287 4.350 0.000 0.000 0.252 123 E C -1.655 174.986 176.600 0.069 0.000 0.981 123 E CA -1.118 55.322 56.400 0.068 0.000 0.943 123 E CB 0.058 29.786 29.700 0.046 0.000 0.923 123 E HN 0.342 nan 8.360 nan 0.000 0.486 124 P HA -0.200 nan 4.420 nan 0.000 0.219 124 P C 1.091 178.392 177.300 0.002 0.000 1.146 124 P CA 1.648 64.748 63.100 0.001 0.000 0.808 124 P CB 0.175 31.867 31.700 -0.013 0.000 0.779 125 A N 0.129 122.957 122.820 0.013 0.000 1.902 125 A HA -0.261 4.059 4.320 0.000 0.000 0.217 125 A C 2.477 180.078 177.584 0.029 0.000 1.181 125 A CA 1.889 53.934 52.037 0.013 0.000 0.623 125 A CB -1.446 17.562 19.000 0.013 0.000 0.818 125 A HN 0.228 nan 8.150 nan 0.000 0.443 126 Q N -0.574 119.259 119.800 0.055 0.000 2.050 126 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 126 Q C 1.893 177.926 176.000 0.056 0.000 0.980 126 Q CA 1.732 57.587 55.803 0.087 0.000 0.840 126 Q CB -0.189 28.642 28.738 0.156 0.000 0.898 126 Q HN 0.555 nan 8.270 nan 0.000 0.424 127 I N 1.019 121.599 120.570 0.017 0.000 2.226 127 I HA -0.253 3.917 4.170 0.000 0.000 0.245 127 I C 2.337 178.419 176.117 -0.058 0.000 1.100 127 I CA 1.266 62.525 61.300 -0.068 0.000 1.374 127 I CB -1.368 36.539 38.000 -0.154 0.000 1.057 127 I HN 0.361 nan 8.210 nan 0.000 0.413 128 Q N 0.593 120.371 119.800 -0.036 0.000 2.124 128 Q HA -0.076 4.265 4.340 0.000 0.000 0.202 128 Q C 2.412 178.400 176.000 -0.020 0.000 0.977 128 Q CA 1.789 57.572 55.803 -0.033 0.000 0.850 128 Q CB -0.498 28.226 28.738 -0.024 0.000 0.901 128 Q HN 0.556 nan 8.270 nan 0.000 0.429 129 A N 0.403 123.222 122.820 -0.001 0.000 1.897 129 A HA -0.118 4.202 4.320 0.000 0.000 0.215 129 A C 2.089 179.669 177.584 -0.007 0.000 1.181 129 A CA 1.099 53.141 52.037 0.009 0.000 0.620 129 A CB -0.588 18.437 19.000 0.042 0.000 0.821 129 A HN 0.338 nan 8.150 nan 0.000 0.443 130 L N 0.262 121.482 121.223 -0.005 0.000 2.042 130 L HA -0.144 4.196 4.340 0.000 0.000 0.210 130 L C 2.187 179.030 176.870 -0.046 0.000 1.076 130 L CA 1.700 56.527 54.840 -0.022 0.000 0.749 130 L CB -0.545 41.511 42.059 -0.005 0.000 0.893 130 L HN 0.448 nan 8.230 nan 0.000 0.432 131 I N 0.562 121.103 120.570 -0.049 0.000 2.091 131 I HA -0.250 3.920 4.170 0.000 0.000 0.239 131 I C -0.292 175.799 176.117 -0.045 0.000 1.061 131 I CA 1.890 63.160 61.300 -0.049 0.000 1.317 131 I CB -1.768 36.199 38.000 -0.055 0.000 1.031 131 I HN 0.295 nan 8.210 nan 0.000 0.401 132 P HA -0.164 nan 4.420 nan 0.000 0.220 132 P C 1.838 179.098 177.300 -0.067 0.000 1.148 132 P CA 1.277 64.349 63.100 -0.047 0.000 0.803 132 P CB -0.021 31.655 31.700 -0.039 0.000 0.782 133 L N 0.342 121.509 121.223 -0.092 0.000 2.044 133 L HA 0.049 4.389 4.340 0.000 0.000 0.205 133 L C 2.530 179.315 176.870 -0.141 0.000 1.075 133 L CA 2.024 56.769 54.840 -0.158 0.000 0.747 133 L CB -1.597 40.320 42.059 -0.237 0.000 0.903 133 L HN -0.102 nan 8.230 nan 0.000 0.435 134 A N -0.292 122.471 122.820 -0.096 0.000 1.908 134 A HA -0.256 4.064 4.320 0.000 0.000 0.218 134 A C 2.327 179.898 177.584 -0.022 0.000 1.181 134 A CA 2.140 54.150 52.037 -0.046 0.000 0.627 134 A CB -0.593 18.398 19.000 -0.015 0.000 0.818 134 A HN 0.537 nan 8.150 nan 0.000 0.445 135 K N -0.554 119.829 120.400 -0.029 0.000 2.063 135 K HA -0.166 4.154 4.320 0.000 0.000 0.208 135 K C 1.580 178.157 176.600 -0.039 0.000 1.048 135 K CA 1.542 57.815 56.287 -0.024 0.000 0.928 135 K CB -0.259 32.226 32.500 -0.025 0.000 0.713 135 K HN 0.402 nan 8.250 nan 0.000 0.442 136 D N 0.824 121.192 120.400 -0.053 0.000 2.117 136 D HA -0.098 4.542 4.640 0.000 0.000 0.198 136 D C 1.895 178.156 176.300 -0.065 0.000 0.982 136 D CA 0.970 54.931 54.000 -0.065 0.000 0.828 136 D CB -0.155 40.605 40.800 -0.067 0.000 0.967 136 D HN 0.151 nan 8.370 nan 0.000 0.464 137 I N 0.566 121.119 120.570 -0.029 0.000 2.179 137 I HA -0.236 3.934 4.170 0.000 0.000 0.242 137 I C 2.355 178.526 176.117 0.091 0.000 1.088 137 I CA 0.776 62.111 61.300 0.058 0.000 1.357 137 I CB -0.191 37.864 38.000 0.092 0.000 1.051 137 I HN -0.051 nan 8.210 nan 0.000 0.409 138 I N 0.823 121.427 120.570 0.055 0.000 2.208 138 I HA -0.320 3.850 4.170 0.000 0.000 0.245 138 I C 2.793 178.892 176.117 -0.030 0.000 1.097 138 I CA 1.482 62.816 61.300 0.056 0.000 1.363 138 I CB -0.491 37.538 38.000 0.049 0.000 1.051 138 I HN 0.205 nan 8.210 nan 0.000 0.413 139 A N 0.639 123.400 122.820 -0.098 0.000 1.877 139 A HA -0.269 4.051 4.320 0.000 0.000 0.216 139 A C 2.405 179.840 177.584 -0.249 0.000 1.186 139 A CA 2.004 53.918 52.037 -0.205 0.000 0.620 139 A CB -0.677 18.233 19.000 -0.150 0.000 0.822 139 A HN 0.356 nan 8.150 nan 0.000 0.443 140 R N -2.007 118.340 120.500 -0.255 0.000 2.091 140 R HA -0.170 4.170 4.340 0.000 0.000 0.238 140 R C 1.016 177.029 176.300 -0.479 0.000 1.136 140 R CA 2.010 57.837 56.100 -0.456 0.000 0.959 140 R CB -0.276 29.593 30.300 -0.718 0.000 0.856 140 R HN 0.610 nan 8.270 nan 0.000 0.437 141 Y N -1.667 118.689 120.300 0.094 0.000 2.481 141 Y HA 0.234 4.784 4.550 0.000 0.000 0.247 141 Y C -0.397 175.650 175.900 0.246 0.000 1.151 141 Y CA -0.307 57.887 58.100 0.156 0.000 1.238 141 Y CB 0.153 38.675 38.460 0.103 0.000 1.179 141 Y HN 0.136 nan 8.280 nan 0.000 0.524 142 H N -0.304 118.853 119.070 0.145 0.000 2.692 142 H HA -0.171 4.385 4.556 0.000 0.000 0.316 142 H C -0.122 175.294 175.328 0.145 0.000 1.176 142 H CA 0.298 56.423 56.048 0.128 0.000 1.142 142 H CB -1.797 28.040 29.762 0.124 0.000 1.475 142 H HN 0.280 nan 8.280 nan 0.000 0.423 143 I N 0.937 121.633 120.570 0.211 0.000 2.598 143 I HA -0.044 4.126 4.170 0.000 0.000 0.284 143 I C 1.020 177.232 176.117 0.159 0.000 1.140 143 I CA 0.391 61.801 61.300 0.183 0.000 1.420 143 I CB 0.463 38.563 38.000 0.167 0.000 1.387 143 I HN 0.204 nan 8.210 nan 0.000 0.553 144 K N 7.740 128.234 120.400 0.157 0.000 2.237 144 K HA 0.176 4.496 4.320 0.000 0.000 0.270 144 K C -1.585 175.104 176.600 0.148 0.000 1.015 144 K CA -1.324 55.059 56.287 0.161 0.000 0.949 144 K CB 0.639 33.230 32.500 0.152 0.000 0.976 144 K HN 0.265 nan 8.250 nan 0.000 0.472 145 P HA -0.257 nan 4.420 nan 0.000 0.216 145 P C 0.909 178.222 177.300 0.023 0.000 1.153 145 P CA 1.332 64.500 63.100 0.113 0.000 0.858 145 P CB 0.125 31.928 31.700 0.171 0.000 0.789 146 E N -0.834 119.328 120.200 -0.064 0.000 2.401 146 E HA -0.156 4.194 4.350 0.000 0.000 0.199 146 E C 0.566 177.281 176.600 0.192 0.000 1.023 146 E CA 1.023 57.422 56.400 -0.002 0.000 0.859 146 E CB -0.991 28.654 29.700 -0.091 0.000 0.780 146 E HN 0.266 nan 8.360 nan 0.000 0.523 147 N N 0.869 119.668 118.700 0.165 0.000 2.251 147 N HA 0.094 4.835 4.740 0.000 0.000 0.217 147 N C -0.647 174.896 175.510 0.055 0.000 1.124 147 N CA 0.012 53.164 53.050 0.171 0.000 0.843 147 N CB 1.225 39.824 38.487 0.187 0.000 1.024 147 N HN -0.018 nan 8.380 nan 0.000 0.501 148 V N 1.994 121.953 119.914 0.075 0.000 2.348 148 V HA 0.342 4.462 4.120 0.000 0.000 0.270 148 V C 0.393 176.500 176.094 0.023 0.000 1.037 148 V CA -0.685 61.676 62.300 0.102 0.000 0.872 148 V CB 0.868 32.826 31.823 0.225 0.000 1.002 148 V HN -0.020 nan 8.190 nan 0.000 0.464 149 V N 2.194 122.051 119.914 -0.094 0.000 3.102 149 V HA 1.019 5.139 4.120 0.000 0.000 0.312 149 V C 0.125 176.124 176.094 -0.158 0.000 1.135 149 V CA -1.067 61.034 62.300 -0.333 0.000 1.022 149 V CB 1.848 33.185 31.823 -0.809 0.000 1.056 149 V HN 0.865 nan 8.190 nan 0.000 0.436 150 A N 0.003 122.681 122.820 -0.236 0.000 2.340 150 A HA 0.438 4.758 4.320 0.000 0.000 0.268 150 A C 0.955 178.441 177.584 -0.162 0.000 1.100 150 A CA 0.256 52.230 52.037 -0.105 0.000 0.803 150 A CB -0.313 18.661 19.000 -0.045 0.000 1.043 150 A HN 1.218 nan 8.150 nan 0.000 0.488 151 H N 1.652 120.522 119.070 -0.333 0.000 2.387 151 H HA -0.189 4.367 4.556 0.000 0.000 0.299 151 H C 2.074 177.331 175.328 -0.119 0.000 1.099 151 H CA 1.423 57.308 56.048 -0.272 0.000 1.315 151 H CB 0.218 29.794 29.762 -0.310 0.000 1.380 151 H HN 0.769 nan 8.280 nan 0.000 0.513 152 A N 0.665 123.468 122.820 -0.028 0.000 1.972 152 A HA -0.178 4.142 4.320 0.000 0.000 0.219 152 A C 1.912 179.541 177.584 0.074 0.000 1.169 152 A CA 1.728 53.766 52.037 0.002 0.000 0.635 152 A CB -0.223 18.814 19.000 0.062 0.000 0.810 152 A HN 0.497 nan 8.150 nan 0.000 0.446 153 D N 0.102 120.501 120.400 -0.001 0.000 2.178 153 D HA -0.128 4.512 4.640 0.000 0.000 0.201 153 D C 1.822 178.042 176.300 -0.133 0.000 0.980 153 D CA 1.706 55.635 54.000 -0.118 0.000 0.842 153 D CB -0.262 40.202 40.800 -0.560 0.000 0.948 153 D HN 0.775 nan 8.370 nan 0.000 0.472 154 I N -3.146 117.370 120.570 -0.090 0.000 3.941 154 I HA 0.350 4.520 4.170 0.000 0.000 0.321 154 I C 0.651 176.815 176.117 0.079 0.000 1.284 154 I CA 0.009 61.329 61.300 0.033 0.000 1.226 154 I CB 0.500 38.503 38.000 0.005 0.000 1.045 154 I HN -0.177 nan 8.210 nan 0.000 0.420 155 A N 2.484 125.323 122.820 0.033 0.000 3.355 155 A HA 0.520 4.840 4.320 0.000 0.000 0.290 155 A C -1.932 175.658 177.584 0.010 0.000 0.973 155 A CA -0.831 51.207 52.037 0.002 0.000 0.933 155 A CB -0.219 18.723 19.000 -0.096 0.000 1.138 155 A HN 0.107 nan 8.150 nan 0.000 0.490 156 P HA -0.178 nan 4.420 nan 0.000 0.220 156 P C 0.903 178.258 177.300 0.091 0.000 1.148 156 P CA 1.185 64.366 63.100 0.135 0.000 0.803 156 P CB 0.316 32.161 31.700 0.243 0.000 0.782 157 Q N -0.625 119.216 119.800 0.069 0.000 2.378 157 Q HA 0.026 4.366 4.340 0.000 0.000 0.205 157 Q C 2.016 178.041 176.000 0.042 0.000 0.954 157 Q CA 0.869 56.704 55.803 0.054 0.000 0.901 157 Q CB -0.057 28.708 28.738 0.045 0.000 0.981 157 Q HN 0.440 nan 8.270 nan 0.000 0.483 158 R N -0.591 119.920 120.500 0.018 0.000 2.287 158 R HA 0.173 4.513 4.340 0.000 0.000 0.197 158 R C 0.177 176.481 176.300 0.007 0.000 0.900 158 R CA 0.282 56.386 56.100 0.008 0.000 1.052 158 R CB 0.812 31.098 30.300 -0.023 0.000 1.117 158 R HN -0.107 nan 8.270 nan 0.000 0.568 159 K N 0.236 120.612 120.400 -0.039 0.000 2.477 159 K HA 0.224 4.544 4.320 0.000 0.000 0.255 159 K C -0.679 175.953 176.600 0.053 0.000 0.952 159 K CA -0.522 55.736 56.287 -0.049 0.000 0.826 159 K CB 2.054 34.317 32.500 -0.395 0.000 1.331 159 K HN -0.218 nan 8.250 nan 0.000 0.437 160 D N 0.107 120.610 120.400 0.172 0.000 2.454 160 D HA -0.047 4.593 4.640 0.000 0.000 0.214 160 D C -0.170 176.215 176.300 0.142 0.000 1.088 160 D CA 0.429 54.577 54.000 0.246 0.000 0.855 160 D CB 0.450 41.579 40.800 0.547 0.000 1.025 160 D HN 0.565 nan 8.370 nan 0.000 0.502 161 D N 1.387 121.744 120.400 -0.070 0.000 2.399 161 D HA -0.003 4.637 4.640 0.000 0.000 0.241 161 D C -1.891 174.255 176.300 -0.258 0.000 1.133 161 D CA -1.092 52.603 54.000 -0.509 0.000 0.890 161 D CB 1.872 41.947 40.800 -1.208 0.000 1.201 161 D HN 0.024 nan 8.370 nan 0.000 0.432 162 P HA 0.138 nan 4.420 nan 0.000 0.257 162 P C 0.754 178.262 177.300 0.346 0.000 1.281 162 P CA 0.366 63.394 63.100 -0.121 0.000 0.826 162 P CB 0.201 31.641 31.700 -0.434 0.000 1.237 163 G N 2.094 110.979 108.800 0.141 0.000 2.756 163 G HA2 -0.154 3.806 3.960 0.000 0.000 0.678 163 G HA3 -0.154 3.806 3.960 0.000 0.000 0.678 163 G C -2.200 172.579 174.900 -0.202 0.000 1.349 163 G CA -0.229 44.799 45.100 -0.121 0.000 0.847 163 G HN -0.041 nan 8.290 nan 0.000 0.548 164 P HA 0.062 nan 4.420 nan 0.000 0.237 164 P C 1.681 178.933 177.300 -0.081 0.000 1.178 164 P CA 0.776 63.632 63.100 -0.406 0.000 0.766 164 P CB 0.125 31.267 31.700 -0.929 0.000 0.876 165 L N -2.002 119.245 121.223 0.040 0.000 2.567 165 L HA 0.198 4.539 4.340 0.000 0.000 0.225 165 L C 1.134 178.157 176.870 0.256 0.000 1.119 165 L CA -0.348 54.620 54.840 0.213 0.000 0.871 165 L CB -0.388 41.846 42.059 0.292 0.000 1.036 165 L HN -0.103 nan 8.230 nan 0.000 0.459 166 F N 4.417 124.364 119.950 -0.005 0.000 2.543 166 F HA 0.125 4.652 4.527 0.000 0.000 0.375 166 F C -1.485 173.983 175.800 -0.552 0.000 1.075 166 F CA -1.847 55.783 58.000 -0.617 0.000 1.225 166 F CB 0.651 39.110 39.000 -0.901 0.000 1.099 166 F HN -0.120 nan 8.300 nan 0.000 0.561 167 P HA 0.027 nan 4.420 nan 0.000 0.225 167 P C 0.067 176.894 177.300 -0.787 0.000 1.813 167 P CA 0.107 62.718 63.100 -0.816 0.000 1.013 167 P CB -0.371 30.939 31.700 -0.652 0.000 1.961 168 W N 0.884 121.924 121.300 -0.432 0.000 2.338 168 W HA -0.144 4.517 4.660 0.000 0.000 0.304 168 W C 2.643 178.926 176.519 -0.393 0.000 1.212 168 W CA 0.989 58.189 57.345 -0.242 0.000 1.264 168 W CB -0.715 28.739 29.460 -0.010 0.000 1.142 168 W HN 0.266 nan 8.180 nan 0.000 0.512 169 Q N 0.377 119.844 119.800 -0.555 0.000 2.084 169 Q HA -0.305 4.035 4.340 0.000 0.000 0.202 169 Q C 2.351 178.043 176.000 -0.514 0.000 0.978 169 Q CA 1.859 57.036 55.803 -1.043 0.000 0.844 169 Q CB -0.421 27.535 28.738 -1.302 0.000 0.898 169 Q HN 0.383 nan 8.270 nan 0.000 0.426 170 Q N 0.014 119.584 119.800 -0.383 0.000 2.112 170 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 170 Q C 2.077 177.947 176.000 -0.217 0.000 0.987 170 Q CA 1.279 56.917 55.803 -0.276 0.000 0.858 170 Q CB -0.064 28.503 28.738 -0.285 0.000 0.905 170 Q HN 0.447 nan 8.270 nan 0.000 0.420 171 L N -0.253 120.836 121.223 -0.223 0.000 2.109 171 L HA -0.112 4.228 4.340 0.000 0.000 0.207 171 L C 2.501 179.363 176.870 -0.013 0.000 1.086 171 L CA 0.896 55.666 54.840 -0.117 0.000 0.760 171 L CB -0.632 41.373 42.059 -0.090 0.000 0.910 171 L HN 0.295 nan 8.230 nan 0.000 0.437 172 A N -0.379 122.443 122.820 0.004 0.000 1.969 172 A HA -0.228 4.092 4.320 0.000 0.000 0.218 172 A C 2.124 179.736 177.584 0.048 0.000 1.169 172 A CA 1.255 53.349 52.037 0.095 0.000 0.635 172 A CB -0.367 18.728 19.000 0.160 0.000 0.810 172 A HN 0.466 nan 8.150 nan 0.000 0.445 173 Q N -0.728 119.046 119.800 -0.043 0.000 2.291 173 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 173 Q C 1.292 177.287 176.000 -0.009 0.000 0.970 173 Q CA 0.941 56.727 55.803 -0.029 0.000 0.876 173 Q CB 0.013 28.706 28.738 -0.075 0.000 0.935 173 Q HN 0.592 nan 8.270 nan 0.000 0.455 174 Q N -0.920 118.872 119.800 -0.014 0.000 2.320 174 Q HA 0.106 4.447 4.340 0.000 0.000 0.201 174 Q C 0.757 176.771 176.000 0.024 0.000 0.910 174 Q CA 0.678 56.477 55.803 -0.006 0.000 0.946 174 Q CB 1.130 29.850 28.738 -0.030 0.000 1.062 174 Q HN 0.512 nan 8.270 nan 0.000 0.503 175 G N 1.533 110.367 108.800 0.056 0.000 2.136 175 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 175 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 175 G C 0.119 175.080 174.900 0.102 0.000 0.989 175 G CA -0.072 45.079 45.100 0.086 0.000 0.682 175 G HN 0.355 nan 8.290 nan 0.000 0.522 176 I N 1.264 121.897 120.570 0.105 0.000 2.330 176 I HA 0.572 4.742 4.170 0.000 0.000 0.286 176 I C 0.970 177.220 176.117 0.221 0.000 1.025 176 I CA 0.131 61.511 61.300 0.133 0.000 1.197 176 I CB 0.918 38.971 38.000 0.090 0.000 1.358 176 I HN 0.851 nan 8.210 nan 0.000 0.467 177 G N 4.396 113.339 108.800 0.240 0.000 2.756 177 G HA2 0.086 4.046 3.960 0.000 0.000 0.678 177 G HA3 0.086 4.046 3.960 0.000 0.000 0.678 177 G C -0.533 174.540 174.900 0.289 0.000 1.349 177 G CA -0.453 44.824 45.100 0.295 0.000 0.847 177 G HN 0.935 nan 8.290 nan 0.000 0.548 178 A N 0.451 123.413 122.820 0.236 0.000 2.354 178 A HA 0.711 5.031 4.320 0.000 0.000 0.269 178 A C -0.101 177.829 177.584 0.577 0.000 1.109 178 A CA 0.224 52.312 52.037 0.085 0.000 0.800 178 A CB 0.736 19.555 19.000 -0.302 0.000 1.045 178 A HN 1.723 nan 8.150 nan 0.000 0.489 179 W N 3.852 125.381 121.300 0.381 0.000 3.425 179 W HA 0.386 5.046 4.660 0.000 0.000 0.318 179 W C -2.946 173.784 176.519 0.351 0.000 1.201 179 W CA -1.822 55.745 57.345 0.369 0.000 1.212 179 W CB 2.274 31.909 29.460 0.292 0.000 1.355 179 W HN 0.554 nan 8.180 nan 0.000 0.515 180 P HA 0.070 nan 4.420 nan 0.000 0.275 180 P C -0.475 176.892 177.300 0.111 0.000 1.228 180 P CA 0.189 63.270 63.100 -0.031 0.000 0.786 180 P CB 1.146 32.705 31.700 -0.234 0.000 0.927 181 D N 1.338 121.808 120.400 0.116 0.000 2.371 181 D HA 0.169 4.809 4.640 0.000 0.000 0.256 181 D C 1.453 177.826 176.300 0.122 0.000 1.193 181 D CA -0.021 54.060 54.000 0.134 0.000 0.881 181 D CB 0.974 41.825 40.800 0.085 0.000 1.143 181 D HN 0.312 nan 8.370 nan 0.000 0.473 182 A N 3.627 126.537 122.820 0.150 0.000 1.908 182 A HA -0.245 4.075 4.320 0.000 0.000 0.218 182 A C 1.894 179.541 177.584 0.105 0.000 1.181 182 A CA 1.276 53.393 52.037 0.135 0.000 0.627 182 A CB -0.237 18.853 19.000 0.151 0.000 0.818 182 A HN 0.498 nan 8.150 nan 0.000 0.445 183 Q N -0.702 119.152 119.800 0.089 0.000 2.170 183 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 183 Q C 2.099 178.156 176.000 0.095 0.000 0.976 183 Q CA 1.012 56.859 55.803 0.073 0.000 0.858 183 Q CB -0.318 28.444 28.738 0.040 0.000 0.907 183 Q HN 0.558 nan 8.270 nan 0.000 0.433 184 R N 0.070 120.632 120.500 0.104 0.000 2.115 184 R HA 0.005 4.345 4.340 0.000 0.000 0.226 184 R C 2.351 178.821 176.300 0.282 0.000 1.100 184 R CA 0.485 56.687 56.100 0.169 0.000 0.980 184 R CB -0.975 29.423 30.300 0.163 0.000 0.875 184 R HN 0.118 nan 8.270 nan 0.000 0.445 185 V N 1.951 121.981 119.914 0.194 0.000 2.295 185 V HA -0.249 3.871 4.120 0.000 0.000 0.246 185 V C 1.761 177.939 176.094 0.141 0.000 1.049 185 V CA 1.922 64.320 62.300 0.163 0.000 1.024 185 V CB -0.663 31.203 31.823 0.072 0.000 0.648 185 V HN 0.374 nan 8.190 nan 0.000 0.447 186 N N -0.501 118.266 118.700 0.111 0.000 2.149 186 N HA -0.215 4.525 4.740 0.000 0.000 0.188 186 N C 1.719 177.270 175.510 0.069 0.000 1.019 186 N CA 1.555 54.652 53.050 0.077 0.000 0.857 186 N CB -0.267 38.263 38.487 0.071 0.000 0.997 186 N HN 0.540 nan 8.380 nan 0.000 0.426 187 F N 0.417 120.328 119.950 -0.065 0.000 2.102 187 F HA -0.169 4.358 4.527 0.000 0.000 0.298 187 F C 1.493 177.165 175.800 -0.213 0.000 1.105 187 F CA 1.328 59.220 58.000 -0.180 0.000 1.239 187 F CB -0.378 38.444 39.000 -0.298 0.000 0.991 187 F HN 0.047 nan 8.300 nan 0.000 0.474 188 Y N 0.160 120.367 120.300 -0.156 0.000 2.439 188 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 188 Y C 2.321 178.106 175.900 -0.190 0.000 1.130 188 Y CA 0.824 58.778 58.100 -0.243 0.000 1.254 188 Y CB -0.694 37.727 38.460 -0.064 0.000 1.000 188 Y HN 0.107 nan 8.280 nan 0.000 0.554 189 L N -0.331 120.896 121.223 0.007 0.000 2.079 189 L HA -0.194 4.147 4.340 0.000 0.000 0.210 189 L C 1.613 178.439 176.870 -0.074 0.000 1.081 189 L CA 1.071 55.898 54.840 -0.021 0.000 0.752 189 L CB -0.605 41.449 42.059 -0.009 0.000 0.896 189 L HN 0.271 nan 8.230 nan 0.000 0.433 190 A N -0.143 122.590 122.820 -0.145 0.000 2.745 190 A HA -0.154 4.166 4.320 0.000 0.000 0.296 190 A C 1.289 178.813 177.584 -0.099 0.000 1.500 190 A CA 0.901 52.831 52.037 -0.178 0.000 0.766 190 A CB -2.009 16.863 19.000 -0.215 0.000 1.030 190 A HN 1.047 nan 8.150 nan 0.000 0.489 191 G N -2.339 106.419 108.800 -0.069 0.000 2.175 191 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 191 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 191 G C 0.216 175.095 174.900 -0.036 0.000 0.982 191 G CA 0.785 45.857 45.100 -0.045 0.000 0.641 191 G HN 1.157 nan 8.290 nan 0.000 0.527 192 R N 0.674 121.152 120.500 -0.037 0.000 2.531 192 R HA 0.656 4.996 4.340 0.000 0.000 0.273 192 R C 0.925 177.206 176.300 -0.030 0.000 1.070 192 R CA 0.099 56.182 56.100 -0.028 0.000 1.112 192 R CB 0.835 31.121 30.300 -0.025 0.000 1.049 192 R HN 0.519 nan 8.270 nan 0.000 0.508 193 A N 3.825 126.628 122.820 -0.028 0.000 2.483 193 A HA 0.152 4.472 4.320 0.000 0.000 0.238 193 A C -1.587 175.957 177.584 -0.066 0.000 1.070 193 A CA -1.171 50.839 52.037 -0.046 0.000 0.770 193 A CB -0.018 18.963 19.000 -0.032 0.000 1.008 193 A HN 0.554 nan 8.150 nan 0.000 0.497 194 P HA -0.176 nan 4.420 nan 0.000 0.216 194 P C 0.582 177.834 177.300 -0.080 0.000 1.153 194 P CA 1.564 64.564 63.100 -0.167 0.000 0.858 194 P CB -0.022 31.479 31.700 -0.331 0.000 0.789 195 H N -2.161 116.914 119.070 0.009 0.000 2.536 195 H HA 0.177 4.733 4.556 0.000 0.000 0.276 195 H C 0.114 175.442 175.328 -0.001 0.000 1.019 195 H CA 0.177 56.228 56.048 0.004 0.000 1.159 195 H CB -1.228 28.536 29.762 0.003 0.000 1.373 195 H HN 0.054 nan 8.280 nan 0.000 0.584 196 T N 4.384 118.986 114.554 0.081 0.000 2.831 196 T HA 0.057 4.407 4.350 0.000 0.000 0.291 196 T C -2.275 172.448 174.700 0.039 0.000 0.981 196 T CA -0.868 61.259 62.100 0.044 0.000 1.174 196 T CB 0.727 69.603 68.868 0.014 0.000 0.929 196 T HN 0.135 nan 8.240 nan 0.000 0.532 197 P HA 0.225 nan 4.420 nan 0.000 0.267 197 P C -0.631 176.671 177.300 0.002 0.000 1.205 197 P CA -0.175 62.933 63.100 0.013 0.000 0.765 197 P CB 0.526 32.230 31.700 0.005 0.000 0.828 198 V N 2.934 122.846 119.914 -0.004 0.000 2.919 198 V HA 0.218 4.338 4.120 0.000 0.000 0.316 198 V C 0.064 176.144 176.094 -0.023 0.000 1.077 198 V CA -0.654 61.636 62.300 -0.016 0.000 0.977 198 V CB 2.051 33.862 31.823 -0.020 0.000 1.039 198 V HN 0.461 nan 8.190 nan 0.000 0.441 199 D N 1.565 121.948 120.400 -0.028 0.000 2.412 199 D HA 0.039 4.679 4.640 0.000 0.000 0.257 199 D C 1.234 177.511 176.300 -0.039 0.000 1.217 199 D CA 0.625 54.607 54.000 -0.031 0.000 0.897 199 D CB 1.231 42.011 40.800 -0.032 0.000 1.132 199 D HN 0.621 nan 8.370 nan 0.000 0.493 200 T N 3.204 117.738 114.554 -0.035 0.000 2.684 200 T HA -0.213 4.137 4.350 0.000 0.000 0.267 200 T C 1.922 176.592 174.700 -0.051 0.000 1.036 200 T CA 1.464 63.539 62.100 -0.041 0.000 1.148 200 T CB -0.359 68.490 68.868 -0.031 0.000 0.863 200 T HN 0.599 nan 8.240 nan 0.000 0.436 201 A N 1.349 124.143 122.820 -0.044 0.000 1.908 201 A HA -0.143 4.177 4.320 0.000 0.000 0.218 201 A C 2.628 180.176 177.584 -0.060 0.000 1.181 201 A CA 2.150 54.159 52.037 -0.047 0.000 0.627 201 A CB -0.942 18.036 19.000 -0.037 0.000 0.818 201 A HN 0.451 nan 8.150 nan 0.000 0.445 202 S N -0.710 114.954 115.700 -0.061 0.000 2.368 202 S HA -0.122 4.348 4.470 0.000 0.000 0.224 202 S C 1.867 176.407 174.600 -0.100 0.000 1.029 202 S CA 1.369 59.526 58.200 -0.072 0.000 0.988 202 S CB -0.428 62.735 63.200 -0.062 0.000 0.838 202 S HN 0.504 nan 8.310 nan 0.000 0.462 203 L N 1.980 123.138 121.223 -0.107 0.000 2.017 203 L HA -0.007 4.333 4.340 0.000 0.000 0.208 203 L C 1.925 178.683 176.870 -0.185 0.000 1.073 203 L CA 1.623 56.370 54.840 -0.155 0.000 0.745 203 L CB -0.706 41.272 42.059 -0.135 0.000 0.894 203 L HN 0.275 nan 8.230 nan 0.000 0.432 204 L N -0.515 120.626 121.223 -0.137 0.000 2.083 204 L HA -0.224 4.116 4.340 0.000 0.000 0.209 204 L C 2.576 179.378 176.870 -0.114 0.000 1.083 204 L CA 1.640 56.404 54.840 -0.127 0.000 0.752 204 L CB -0.718 41.293 42.059 -0.080 0.000 0.899 204 L HN 0.467 nan 8.230 nan 0.000 0.433 205 E N 0.861 121.000 120.200 -0.102 0.000 2.038 205 E HA -0.248 4.102 4.350 0.000 0.000 0.195 205 E C 2.333 178.865 176.600 -0.113 0.000 1.000 205 E CA 1.393 57.738 56.400 -0.091 0.000 0.803 205 E CB -0.097 29.556 29.700 -0.078 0.000 0.750 205 E HN 0.470 nan 8.360 nan 0.000 0.448 206 L N 0.641 121.772 121.223 -0.152 0.000 2.042 206 L HA -0.224 4.116 4.340 0.000 0.000 0.210 206 L C 2.704 179.455 176.870 -0.197 0.000 1.076 206 L CA 1.000 55.730 54.840 -0.185 0.000 0.749 206 L CB -0.478 41.431 42.059 -0.251 0.000 0.893 206 L HN 0.284 nan 8.230 nan 0.000 0.432 207 L N -0.485 120.577 121.223 -0.269 0.000 2.046 207 L HA -0.183 4.157 4.340 0.000 0.000 0.208 207 L C 2.945 179.822 176.870 0.013 0.000 1.077 207 L CA 1.063 55.757 54.840 -0.244 0.000 0.747 207 L CB -0.886 40.903 42.059 -0.449 0.000 0.896 207 L HN 0.247 nan 8.230 nan 0.000 0.432 208 A N 0.218 123.016 122.820 -0.037 0.000 1.892 208 A HA -0.211 4.109 4.320 0.000 0.000 0.218 208 A C 2.398 179.932 177.584 -0.083 0.000 1.188 208 A CA 1.532 53.552 52.037 -0.028 0.000 0.631 208 A CB -0.428 18.544 19.000 -0.046 0.000 0.822 208 A HN 0.273 nan 8.150 nan 0.000 0.447 209 R N -2.077 118.372 120.500 -0.086 0.000 2.115 209 R HA -0.081 4.259 4.340 0.000 0.000 0.226 209 R C 1.981 178.198 176.300 -0.139 0.000 1.100 209 R CA 1.403 57.437 56.100 -0.110 0.000 0.980 209 R CB -0.970 29.280 30.300 -0.083 0.000 0.875 209 R HN 0.742 nan 8.270 nan 0.000 0.445 210 Y N 0.263 120.443 120.300 -0.199 0.000 2.242 210 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 210 Y C 1.483 177.091 175.900 -0.487 0.000 1.137 210 Y CA 1.860 59.831 58.100 -0.215 0.000 1.181 210 Y CB 0.172 38.566 38.460 -0.110 0.000 0.989 210 Y HN 0.246 nan 8.280 nan 0.000 0.527 211 G N -3.268 105.186 108.800 -0.578 0.000 4.106 211 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 211 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 211 G C -0.537 173.948 174.900 -0.691 0.000 0.853 211 G CA -0.519 43.875 45.100 -1.177 0.000 0.920 211 G HN 0.167 nan 8.290 nan 0.000 0.715 212 Y N 1.530 121.732 120.300 -0.163 0.000 2.397 212 Y HA 0.409 4.959 4.550 0.000 0.000 0.335 212 Y C 0.633 176.556 175.900 0.037 0.000 1.213 212 Y CA -0.115 58.060 58.100 0.125 0.000 1.391 212 Y CB 0.712 39.275 38.460 0.171 0.000 1.293 212 Y HN 0.020 nan 8.280 nan 0.000 0.557 213 D N 2.258 122.789 120.400 0.219 0.000 2.338 213 D HA 0.232 4.872 4.640 0.000 0.000 0.255 213 D C -1.317 175.049 176.300 0.110 0.000 1.237 213 D CA 0.236 54.308 54.000 0.120 0.000 0.883 213 D CB 0.352 41.222 40.800 0.117 0.000 1.087 213 D HN 0.197 nan 8.370 nan 0.000 0.485 214 V N 5.217 125.167 119.914 0.060 0.000 2.483 214 V HA 0.311 4.431 4.120 0.000 0.000 0.297 214 V C 0.131 176.234 176.094 0.015 0.000 1.027 214 V CA -0.872 61.450 62.300 0.036 0.000 0.855 214 V CB 1.788 33.620 31.823 0.016 0.000 0.995 214 V HN 0.380 nan 8.190 nan 0.000 0.424 215 K N 5.802 126.211 120.400 0.014 0.000 2.118 215 K HA 0.483 4.803 4.320 0.000 0.000 0.254 215 K C -1.543 175.056 176.600 -0.001 0.000 0.961 215 K CA -1.720 54.570 56.287 0.005 0.000 0.876 215 K CB 1.580 34.086 32.500 0.009 0.000 1.077 215 K HN 0.318 nan 8.250 nan 0.000 0.440 216 P HA -0.156 nan 4.420 nan 0.000 0.216 216 P C -0.468 176.827 177.300 -0.008 0.000 1.150 216 P CA 1.413 64.508 63.100 -0.009 0.000 0.837 216 P CB 0.240 31.934 31.700 -0.010 0.000 0.786 217 D N 0.139 120.536 120.400 -0.004 0.000 2.462 217 D HA 0.397 5.037 4.640 0.000 0.000 0.245 217 D C -0.067 176.233 176.300 -0.000 0.000 1.122 217 D CA -0.004 53.994 54.000 -0.004 0.000 0.864 217 D CB 0.977 41.775 40.800 -0.004 0.000 1.098 217 D HN 0.027 nan 8.370 nan 0.000 0.541 218 M N 0.891 120.491 119.600 -0.001 0.000 2.535 218 M HA 0.257 4.737 4.480 0.000 0.000 0.314 218 M C 0.531 176.832 176.300 0.002 0.000 1.153 218 M CA -0.825 54.477 55.300 0.003 0.000 0.924 218 M CB 2.398 35.002 32.600 0.006 0.000 1.710 218 M HN 0.191 nan 8.290 nan 0.000 0.451 219 T N -1.045 113.512 114.554 0.004 0.000 2.856 219 T HA 0.216 4.566 4.350 0.000 0.000 0.306 219 T C -2.163 172.539 174.700 0.002 0.000 1.062 219 T CA -1.217 60.885 62.100 0.002 0.000 1.083 219 T CB 0.369 69.240 68.868 0.004 0.000 0.984 219 T HN 0.364 nan 8.240 nan 0.000 0.542 220 P HA -0.173 nan 4.420 nan 0.000 0.216 220 P C 1.880 179.181 177.300 0.002 0.000 1.157 220 P CA 0.881 63.980 63.100 -0.002 0.000 0.880 220 P CB -0.034 31.664 31.700 -0.004 0.000 0.791 221 R N 0.647 121.150 120.500 0.004 0.000 2.112 221 R HA -0.223 4.117 4.340 0.000 0.000 0.242 221 R C 1.902 178.212 176.300 0.016 0.000 1.137 221 R CA 2.150 58.255 56.100 0.008 0.000 0.944 221 R CB -0.770 29.535 30.300 0.008 0.000 0.857 221 R HN 0.294 nan 8.270 nan 0.000 0.435 222 E N -0.132 120.078 120.200 0.017 0.000 2.150 222 E HA -0.173 4.177 4.350 0.000 0.000 0.193 222 E C 2.228 178.843 176.600 0.025 0.000 0.985 222 E CA 0.960 57.374 56.400 0.024 0.000 0.814 222 E CB -0.005 29.708 29.700 0.022 0.000 0.752 222 E HN 0.513 nan 8.360 nan 0.000 0.466 223 Q N 0.303 120.111 119.800 0.013 0.000 2.123 223 Q HA -0.055 4.286 4.340 0.000 0.000 0.199 223 Q C 2.160 178.165 176.000 0.007 0.000 0.966 223 Q CA 0.727 56.533 55.803 0.005 0.000 0.845 223 Q CB 0.035 28.769 28.738 -0.006 0.000 0.907 223 Q HN 0.155 nan 8.270 nan 0.000 0.439 224 R N 0.379 120.887 120.500 0.013 0.000 2.081 224 R HA -0.111 4.229 4.340 0.000 0.000 0.235 224 R C 2.231 178.557 176.300 0.043 0.000 1.131 224 R CA 1.197 57.310 56.100 0.022 0.000 0.960 224 R CB -0.111 30.198 30.300 0.016 0.000 0.856 224 R HN 0.059 nan 8.270 nan 0.000 0.436 225 R N 0.072 120.601 120.500 0.049 0.000 2.091 225 R HA -0.107 4.233 4.340 0.000 0.000 0.238 225 R C 2.238 178.593 176.300 0.091 0.000 1.136 225 R CA 1.190 57.334 56.100 0.073 0.000 0.959 225 R CB -0.542 29.800 30.300 0.069 0.000 0.856 225 R HN 0.047 nan 8.270 nan 0.000 0.437 226 V N 0.453 120.410 119.914 0.072 0.000 2.343 226 V HA -0.220 3.900 4.120 0.000 0.000 0.247 226 V C 2.091 178.182 176.094 -0.005 0.000 1.051 226 V CA 1.817 64.158 62.300 0.069 0.000 1.036 226 V CB -0.361 31.488 31.823 0.044 0.000 0.654 226 V HN 0.271 nan 8.190 nan 0.000 0.451 227 I N -0.838 119.732 120.570 0.000 0.000 2.353 227 I HA -0.257 3.913 4.170 0.000 0.000 0.248 227 I C 2.461 178.644 176.117 0.111 0.000 1.119 227 I CA 1.597 62.905 61.300 0.014 0.000 1.417 227 I CB -0.245 37.760 38.000 0.009 0.000 1.078 227 I HN 0.307 nan 8.210 nan 0.000 0.421 228 M N 0.795 120.462 119.600 0.112 0.000 2.080 228 M HA -0.254 4.227 4.480 0.000 0.000 0.260 228 M C 2.476 178.876 176.300 0.167 0.000 1.068 228 M CA 2.307 57.703 55.300 0.161 0.000 1.109 228 M CB -0.163 32.530 32.600 0.156 0.000 1.342 228 M HN 0.272 nan 8.290 nan 0.000 0.405 229 A N 0.099 123.021 122.820 0.169 0.000 1.917 229 A HA -0.253 4.067 4.320 0.000 0.000 0.219 229 A C 1.936 179.690 177.584 0.283 0.000 1.182 229 A CA 1.975 54.150 52.037 0.230 0.000 0.633 229 A CB -1.313 17.886 19.000 0.332 0.000 0.819 229 A HN 0.717 nan 8.150 nan 0.000 0.448 230 F N 0.581 120.532 119.950 0.000 0.000 2.146 230 F HA -0.158 4.370 4.527 0.000 0.000 0.298 230 F C 2.437 178.326 175.800 0.149 0.000 1.096 230 F CA 2.137 60.131 58.000 -0.010 0.000 1.275 230 F CB -0.446 38.312 39.000 -0.402 0.000 1.008 230 F HN 0.328 nan 8.300 nan 0.000 0.480 231 Q N -0.287 119.544 119.800 0.052 0.000 2.079 231 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 231 Q C 2.308 178.329 176.000 0.035 0.000 0.974 231 Q CA 1.871 57.683 55.803 0.015 0.000 0.840 231 Q CB -0.266 28.570 28.738 0.162 0.000 0.898 231 Q HN 0.460 nan 8.270 nan 0.000 0.430 232 M N -0.667 118.954 119.600 0.034 0.000 2.195 232 M HA -0.249 4.231 4.480 0.000 0.000 0.260 232 M C 1.939 178.239 176.300 0.000 0.000 1.066 232 M CA 1.634 56.878 55.300 -0.092 0.000 1.089 232 M CB -0.363 32.125 32.600 -0.186 0.000 1.377 232 M HN 0.370 nan 8.290 nan 0.000 0.411 233 H N -1.093 117.852 119.070 -0.208 0.000 2.370 233 H HA -0.028 4.528 4.556 0.000 0.000 0.304 233 H C 1.032 175.990 175.328 -0.618 0.000 1.055 233 H CA 1.155 56.850 56.048 -0.588 0.000 1.373 233 H CB 0.467 29.639 29.762 -0.984 0.000 1.423 233 H HN 0.243 nan 8.280 nan 0.000 0.533 234 F N -1.265 118.545 119.950 -0.234 0.000 2.728 234 F HA 0.373 4.900 4.527 0.000 0.000 0.314 234 F C 0.838 176.416 175.800 -0.370 0.000 1.094 234 F CA -0.143 57.549 58.000 -0.514 0.000 1.217 234 F CB 1.131 39.465 39.000 -1.110 0.000 1.056 234 F HN -0.070 nan 8.300 nan 0.000 0.577 235 R N 1.034 121.517 120.500 -0.028 0.000 2.640 235 R HA 0.226 4.566 4.340 0.000 0.000 0.240 235 R C -2.534 173.863 176.300 0.160 0.000 1.519 235 R CA -0.964 55.176 56.100 0.067 0.000 1.570 235 R CB 0.294 30.609 30.300 0.025 0.000 1.446 235 R HN -0.082 nan 8.270 nan 0.000 0.738 236 P HA -0.038 nan 4.420 nan 0.000 0.237 236 P C 1.097 178.591 177.300 0.323 0.000 1.178 236 P CA 0.840 64.090 63.100 0.250 0.000 0.766 236 P CB 0.095 31.905 31.700 0.183 0.000 0.876 237 T N -2.591 112.106 114.554 0.238 0.000 2.881 237 T HA -0.052 4.298 4.350 0.000 0.000 0.270 237 T C 0.666 175.446 174.700 0.134 0.000 1.068 237 T CA 0.615 62.830 62.100 0.192 0.000 1.131 237 T CB -0.449 68.520 68.868 0.169 0.000 0.871 237 T HN 0.027 nan 8.240 nan 0.000 0.479 238 L N 1.233 122.536 121.223 0.133 0.000 2.580 238 L HA 0.430 4.770 4.340 0.000 0.000 0.266 238 L C -1.458 175.441 176.870 0.049 0.000 0.955 238 L CA -1.152 53.669 54.840 -0.031 0.000 0.886 238 L CB 1.658 43.661 42.059 -0.095 0.000 1.263 238 L HN 0.344 nan 8.230 nan 0.000 0.406 239 Y N 2.652 122.961 120.300 0.015 0.000 2.634 239 Y HA 0.449 4.999 4.550 0.000 0.000 0.292 239 Y C 0.926 176.835 175.900 0.015 0.000 0.996 239 Y CA -0.784 57.330 58.100 0.024 0.000 1.165 239 Y CB -0.661 37.816 38.460 0.029 0.000 1.194 239 Y HN 0.593 nan 8.280 nan 0.000 0.585 240 N N 1.135 119.788 118.700 -0.078 0.000 2.515 240 N HA 0.070 4.810 4.740 0.000 0.000 0.185 240 N C 1.465 176.975 175.510 -0.001 0.000 1.109 240 N CA 0.883 53.890 53.050 -0.072 0.000 0.903 240 N CB -0.175 38.235 38.487 -0.129 0.000 0.969 240 N HN 0.745 nan 8.380 nan 0.000 0.450 241 G N -0.626 108.198 108.800 0.040 0.000 2.143 241 G HA2 -0.236 3.725 3.960 0.000 0.000 0.249 241 G HA3 -0.236 3.725 3.960 0.000 0.000 0.249 241 G C -0.633 174.277 174.900 0.017 0.000 0.981 241 G CA 0.006 45.133 45.100 0.046 0.000 0.665 241 G HN 0.407 nan 8.290 nan 0.000 0.528 242 E N 0.349 120.551 120.200 0.003 0.000 2.227 242 E HA 0.586 4.936 4.350 0.000 0.000 0.282 242 E C 0.581 177.184 176.600 0.005 0.000 1.015 242 E CA 0.174 56.570 56.400 -0.008 0.000 0.823 242 E CB 1.503 31.187 29.700 -0.027 0.000 1.081 242 E HN 0.735 nan 8.360 nan 0.000 0.396 243 A N 3.880 126.699 122.820 -0.002 0.000 2.451 243 A HA 0.267 4.587 4.320 0.000 0.000 0.266 243 A C -0.045 177.545 177.584 0.011 0.000 1.119 243 A CA -0.246 51.790 52.037 -0.002 0.000 0.786 243 A CB -0.146 18.839 19.000 -0.025 0.000 1.061 243 A HN 0.589 nan 8.150 nan 0.000 0.503 244 D N 1.062 121.482 120.400 0.033 0.000 2.614 244 D HA 0.590 5.230 4.640 0.000 0.000 0.264 244 D C 0.696 177.020 176.300 0.040 0.000 1.092 244 D CA -0.022 54.008 54.000 0.051 0.000 1.071 244 D CB 0.981 41.847 40.800 0.110 0.000 1.443 244 D HN 0.294 nan 8.370 nan 0.000 0.528 245 A N -0.453 122.390 122.820 0.037 0.000 1.930 245 A HA -0.136 4.184 4.320 0.000 0.000 0.217 245 A C 1.895 179.490 177.584 0.018 0.000 1.175 245 A CA 1.839 53.884 52.037 0.013 0.000 0.627 245 A CB -0.940 18.061 19.000 0.002 0.000 0.815 245 A HN 0.736 nan 8.150 nan 0.000 0.443 246 E N -0.496 119.725 120.200 0.035 0.000 2.047 246 E HA -0.158 4.193 4.350 0.000 0.000 0.191 246 E C 1.955 178.586 176.600 0.052 0.000 0.987 246 E CA 1.694 58.116 56.400 0.035 0.000 0.799 246 E CB -0.194 29.528 29.700 0.037 0.000 0.752 246 E HN 0.526 nan 8.360 nan 0.000 0.449 247 T N 0.978 115.585 114.554 0.088 0.000 2.652 247 T HA -0.272 4.078 4.350 0.000 0.000 0.267 247 T C 1.852 176.613 174.700 0.101 0.000 1.039 247 T CA 1.719 63.911 62.100 0.152 0.000 1.153 247 T CB -0.372 68.595 68.868 0.166 0.000 0.863 247 T HN 0.311 nan 8.240 nan 0.000 0.428 248 Q N 0.699 120.499 119.800 0.000 0.000 2.061 248 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 248 Q C 2.496 178.434 176.000 -0.104 0.000 0.984 248 Q CA 1.659 57.412 55.803 -0.083 0.000 0.846 248 Q CB -0.345 28.349 28.738 -0.073 0.000 0.902 248 Q HN 0.551 nan 8.270 nan 0.000 0.421 249 A N 0.628 123.422 122.820 -0.043 0.000 1.933 249 A HA -0.157 4.163 4.320 0.000 0.000 0.218 249 A C 1.987 179.532 177.584 -0.065 0.000 1.175 249 A CA 1.300 53.326 52.037 -0.018 0.000 0.628 249 A CB -0.609 18.428 19.000 0.062 0.000 0.814 249 A HN 0.498 nan 8.150 nan 0.000 0.444 250 I N -0.355 120.182 120.570 -0.054 0.000 2.179 250 I HA -0.277 3.893 4.170 0.000 0.000 0.242 250 I C 3.002 179.016 176.117 -0.171 0.000 1.088 250 I CA 1.048 62.278 61.300 -0.116 0.000 1.357 250 I CB -0.362 37.562 38.000 -0.126 0.000 1.051 250 I HN 0.360 nan 8.210 nan 0.000 0.409 251 A N 0.467 123.220 122.820 -0.112 0.000 1.883 251 A HA -0.252 4.069 4.320 0.000 0.000 0.217 251 A C 2.205 179.572 177.584 -0.362 0.000 1.186 251 A CA 1.873 53.709 52.037 -0.334 0.000 0.624 251 A CB -0.654 18.032 19.000 -0.523 0.000 0.822 251 A HN 0.454 nan 8.150 nan 0.000 0.444 252 E N -0.430 119.531 120.200 -0.399 0.000 2.077 252 E HA -0.116 4.234 4.350 0.000 0.000 0.193 252 E C 2.324 178.567 176.600 -0.595 0.000 0.989 252 E CA 0.992 57.014 56.400 -0.630 0.000 0.800 252 E CB -0.276 28.790 29.700 -1.057 0.000 0.746 252 E HN 0.630 nan 8.360 nan 0.000 0.452 253 A N 1.058 123.663 122.820 -0.359 0.000 1.898 253 A HA -0.126 4.195 4.320 0.000 0.000 0.216 253 A C 2.189 179.729 177.584 -0.074 0.000 1.181 253 A CA 0.855 52.857 52.037 -0.058 0.000 0.620 253 A CB -0.608 18.434 19.000 0.069 0.000 0.819 253 A HN 0.112 nan 8.150 nan 0.000 0.442 254 L N -0.627 120.493 121.223 -0.173 0.000 2.013 254 L HA -0.240 4.100 4.340 0.000 0.000 0.212 254 L C 2.602 179.530 176.870 0.097 0.000 1.073 254 L CA 1.399 56.180 54.840 -0.099 0.000 0.753 254 L CB -0.586 41.078 42.059 -0.658 0.000 0.890 254 L HN 0.377 nan 8.230 nan 0.000 0.432 255 L N -0.590 120.620 121.223 -0.021 0.000 2.046 255 L HA -0.232 4.108 4.340 0.000 0.000 0.208 255 L C 2.666 179.557 176.870 0.035 0.000 1.077 255 L CA 1.357 56.233 54.840 0.059 0.000 0.747 255 L CB -0.486 41.550 42.059 -0.037 0.000 0.896 255 L HN 0.341 nan 8.230 nan 0.000 0.432 256 E N 0.571 120.765 120.200 -0.009 0.000 2.058 256 E HA -0.309 4.041 4.350 0.000 0.000 0.194 256 E C 2.226 178.813 176.600 -0.021 0.000 0.997 256 E CA 1.631 58.044 56.400 0.022 0.000 0.801 256 E CB 0.062 29.826 29.700 0.106 0.000 0.746 256 E HN 0.308 nan 8.360 nan 0.000 0.450 257 K N -1.198 119.152 120.400 -0.084 0.000 2.116 257 K HA -0.105 4.215 4.320 0.000 0.000 0.203 257 K C 1.149 177.499 176.600 -0.416 0.000 1.052 257 K CA 1.171 57.272 56.287 -0.310 0.000 0.952 257 K CB 0.119 32.319 32.500 -0.500 0.000 0.729 257 K HN 0.200 nan 8.250 nan 0.000 0.446 258 Y N -0.644 119.715 120.300 0.100 0.000 2.426 258 Y HA 0.273 4.823 4.550 0.000 0.000 0.249 258 Y C 1.018 176.956 175.900 0.063 0.000 1.103 258 Y CA 0.127 58.294 58.100 0.112 0.000 1.256 258 Y CB 0.935 39.514 38.460 0.199 0.000 1.208 258 Y HN 0.256 nan 8.280 nan 0.000 0.519 259 G N 1.727 110.628 108.800 0.168 0.000 2.601 259 G HA2 -0.314 3.646 3.960 0.000 0.000 0.252 259 G HA3 -0.314 3.646 3.960 0.000 0.000 0.252 259 G C 0.598 175.518 174.900 0.033 0.000 1.294 259 G CA 0.506 45.653 45.100 0.077 0.000 0.912 259 G HN 0.447 nan 8.290 nan 0.000 0.574 260 Q N -1.100 118.676 119.800 -0.039 0.000 2.157 260 Q HA 0.352 4.692 4.340 0.000 0.000 0.235 260 Q C 0.317 176.227 176.000 -0.150 0.000 0.803 260 Q CA 0.469 56.197 55.803 -0.124 0.000 0.967 260 Q CB 0.898 29.574 28.738 -0.104 0.000 1.150 260 Q HN 0.766 nan 8.270 nan 0.000 0.482 261 D N 0.000 120.344 120.400 -0.094 0.000 6.856 261 D HA 0.000 4.640 4.640 0.000 0.000 0.175 261 D CA 0.000 53.950 54.000 -0.084 0.000 0.868 261 D CB 0.000 40.739 40.800 -0.102 0.000 0.688 261 D HN 0.000 nan 8.370 nan 0.000 0.683