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 3bjq_1_F DATA FIRST_RESID 8 DATA SEQUENCE QARVVDPILS THARGYRQST LIGKKLFPVA PVAQYGGKIL TFGKEAFRLY DATA SEQUENCE NTKRAPGANT KRIDFGYEGD PYSIVPSALE AKVPRELXRD ASQVPGIDLG DATA SEQUENCE ARSVNTVLRI XALAHEHECA QIALDPAKYN ADHKVKLVGS ARWTSPDSDP DATA SEQUENCE TKDVETAKEA IADSIGXEPN RLXLSRKALS ACKYHPKLIE XXXXXXXXXI DATA SEQUENCE TIDXLKALWE VEEIVVGTAR VATXXXDSFG DVWGPDVWLG YVSDNPDPSV DATA SEQUENCE EEPSFGYTYQ IEGHPLVEVP YWDNNAKSWI YGVSDDNTPA LSGXLAGYLI DATA SEQUENCE EDAGLPAA 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.016 176.000 0.027 0.000 1.003 8 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 8 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 9 A N 2.383 125.224 122.820 0.035 0.000 2.346 9 A HA 0.694 5.014 4.320 0.000 0.000 0.252 9 A C 0.005 177.613 177.584 0.040 0.000 1.089 9 A CA -0.108 51.957 52.037 0.047 0.000 0.797 9 A CB 0.514 19.543 19.000 0.049 0.000 1.047 9 A HN 0.464 nan 8.150 nan 0.000 0.494 10 R N -0.347 120.181 120.500 0.048 0.000 2.828 10 R HA 0.493 4.833 4.340 0.000 0.000 0.264 10 R C -0.975 175.354 176.300 0.048 0.000 1.022 10 R CA -0.834 55.294 56.100 0.047 0.000 1.021 10 R CB 1.347 31.680 30.300 0.054 0.000 1.163 10 R HN 0.464 nan 8.270 nan 0.000 0.494 11 V N 2.287 122.231 119.914 0.051 0.000 2.470 11 V HA 0.122 4.242 4.120 0.000 0.000 0.276 11 V C 0.566 176.695 176.094 0.058 0.000 1.040 11 V CA -0.472 61.859 62.300 0.051 0.000 1.008 11 V CB 0.949 32.802 31.823 0.050 0.000 0.990 11 V HN 0.325 nan 8.190 nan 0.000 0.477 12 V N 3.916 123.862 119.914 0.053 0.000 2.567 12 V HA 0.253 4.373 4.120 0.000 0.000 0.289 12 V C 0.286 176.415 176.094 0.058 0.000 1.049 12 V CA -0.445 61.887 62.300 0.054 0.000 0.969 12 V CB 1.763 33.612 31.823 0.043 0.000 0.995 12 V HN 0.906 nan 8.190 nan 0.000 0.471 13 D N 5.546 125.989 120.400 0.071 0.000 2.396 13 D HA 0.285 4.925 4.640 0.000 0.000 0.225 13 D C -1.817 174.517 176.300 0.057 0.000 1.121 13 D CA -1.921 52.123 54.000 0.074 0.000 0.853 13 D CB 2.152 43.023 40.800 0.119 0.000 1.043 13 D HN 0.200 nan 8.370 nan 0.000 0.500 14 P HA -0.037 nan 4.420 nan 0.000 0.219 14 P C 1.522 178.847 177.300 0.041 0.000 1.150 14 P CA 0.326 63.450 63.100 0.040 0.000 0.814 14 P CB 0.564 32.284 31.700 0.033 0.000 0.787 15 I N -0.999 119.595 120.570 0.039 0.000 2.202 15 I HA -0.156 4.014 4.170 0.000 0.000 0.242 15 I C 2.354 178.503 176.117 0.054 0.000 1.091 15 I CA 1.409 62.732 61.300 0.039 0.000 1.368 15 I CB -1.167 36.846 38.000 0.022 0.000 1.058 15 I HN -0.166 nan 8.210 nan 0.000 0.410 16 L N -0.773 120.474 121.223 0.041 0.000 2.217 16 L HA -0.124 4.216 4.340 0.000 0.000 0.211 16 L C 2.418 179.335 176.870 0.077 0.000 1.107 16 L CA 0.762 55.624 54.840 0.037 0.000 0.783 16 L CB -0.499 41.546 42.059 -0.024 0.000 0.919 16 L HN 0.163 nan 8.230 nan 0.000 0.442 17 S N -0.856 114.879 115.700 0.058 0.000 2.383 17 S HA -0.140 4.330 4.470 0.000 0.000 0.227 17 S C 2.017 176.646 174.600 0.049 0.000 1.026 17 S CA 1.622 59.848 58.200 0.044 0.000 0.981 17 S CB -0.140 63.079 63.200 0.031 0.000 0.818 17 S HN 0.415 nan 8.310 nan 0.000 0.472 18 T N 0.554 115.143 114.554 0.059 0.000 2.777 18 T HA -0.119 4.231 4.350 0.000 0.000 0.266 18 T C 1.689 176.426 174.700 0.061 0.000 1.040 18 T CA 1.655 63.786 62.100 0.052 0.000 1.141 18 T CB -0.410 68.487 68.868 0.049 0.000 0.868 18 T HN 0.605 nan 8.240 nan 0.000 0.444 19 H N 1.538 120.614 119.070 0.011 0.000 2.319 19 H HA 0.030 4.586 4.556 0.000 0.000 0.299 19 H C 2.223 177.576 175.328 0.041 0.000 1.092 19 H CA 1.713 57.772 56.048 0.019 0.000 1.302 19 H CB -0.466 29.297 29.762 0.001 0.000 1.373 19 H HN 0.292 nan 8.280 nan 0.000 0.497 20 A N 0.813 123.659 122.820 0.044 0.000 1.940 20 A HA -0.193 4.127 4.320 0.000 0.000 0.219 20 A C 2.397 179.968 177.584 -0.022 0.000 1.176 20 A CA 1.766 53.798 52.037 -0.008 0.000 0.631 20 A CB -0.498 18.504 19.000 0.002 0.000 0.814 20 A HN 0.535 nan 8.150 nan 0.000 0.446 21 R N -1.019 119.474 120.500 -0.011 0.000 2.189 21 R HA -0.047 4.293 4.340 0.000 0.000 0.223 21 R C 1.965 178.261 176.300 -0.006 0.000 1.092 21 R CA 0.795 56.897 56.100 0.002 0.000 0.989 21 R CB -0.300 30.006 30.300 0.010 0.000 0.876 21 R HN 0.508 nan 8.270 nan 0.000 0.457 22 G N -0.690 108.079 108.800 -0.051 0.000 3.042 22 G HA2 -0.153 3.807 3.960 0.000 0.000 0.212 22 G HA3 -0.153 3.807 3.960 0.000 0.000 0.212 22 G C -0.088 174.771 174.900 -0.069 0.000 1.166 22 G CA -0.434 44.626 45.100 -0.068 0.000 0.767 22 G HN 0.211 nan 8.290 nan 0.000 0.546 23 Y N 2.456 122.644 120.300 -0.187 0.000 2.620 23 Y HA 0.342 4.892 4.550 0.000 0.000 0.330 23 Y C 0.254 176.110 175.900 -0.074 0.000 1.186 23 Y CA -0.154 57.856 58.100 -0.149 0.000 1.467 23 Y CB 0.442 38.829 38.460 -0.121 0.000 1.262 23 Y HN -0.064 nan 8.280 nan 0.000 0.550 24 R N 4.927 125.164 120.500 -0.439 0.000 2.686 24 R HA 0.327 4.667 4.340 0.000 0.000 0.283 24 R C -1.374 174.686 176.300 -0.399 0.000 0.978 24 R CA -0.999 54.938 56.100 -0.270 0.000 0.897 24 R CB 1.975 32.180 30.300 -0.158 0.000 1.192 24 R HN 0.642 nan 8.270 nan 0.000 0.457 25 Q N 1.323 121.026 119.800 -0.162 0.000 2.558 25 Q HA 0.165 4.505 4.340 0.000 0.000 0.252 25 Q C 0.634 176.619 176.000 -0.025 0.000 1.015 25 Q CA -0.123 55.626 55.803 -0.089 0.000 0.720 25 Q CB 1.961 30.722 28.738 0.039 0.000 1.215 25 Q HN 0.809 nan 8.270 nan 0.000 0.500 26 S N -0.082 115.591 115.700 -0.045 0.000 2.447 26 S HA -0.139 4.331 4.470 0.000 0.000 0.233 26 S C 1.612 176.209 174.600 -0.004 0.000 1.006 26 S CA 1.629 59.815 58.200 -0.024 0.000 0.957 26 S CB -0.169 63.010 63.200 -0.035 0.000 0.773 26 S HN 0.590 nan 8.310 nan 0.000 0.507 27 T N -0.244 114.315 114.554 0.007 0.000 3.113 27 T HA 0.316 4.666 4.350 0.000 0.000 0.256 27 T C 0.504 175.234 174.700 0.050 0.000 1.131 27 T CA -0.210 61.902 62.100 0.020 0.000 1.074 27 T CB -0.583 68.299 68.868 0.024 0.000 0.944 27 T HN 0.354 nan 8.240 nan 0.000 0.516 28 L N 2.239 123.509 121.223 0.078 0.000 2.276 28 L HA 0.503 4.843 4.340 0.000 0.000 0.286 28 L C 1.107 178.047 176.870 0.117 0.000 1.061 28 L CA -0.701 54.225 54.840 0.143 0.000 0.807 28 L CB 1.372 43.541 42.059 0.183 0.000 1.177 28 L HN 0.315 nan 8.230 nan 0.000 0.429 29 I N -1.326 119.310 120.570 0.110 0.000 4.154 29 I HA 0.294 4.465 4.170 0.000 0.000 0.334 29 I C 1.715 177.888 176.117 0.093 0.000 1.371 29 I CA 0.082 61.382 61.300 -0.001 0.000 1.110 29 I CB 0.452 38.301 38.000 -0.251 0.000 1.085 29 I HN 0.600 nan 8.210 nan 0.000 0.398 30 G N 2.237 111.234 108.800 0.328 0.000 2.469 30 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 30 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 30 G C 1.563 176.710 174.900 0.411 0.000 1.150 30 G CA 0.752 46.107 45.100 0.424 0.000 0.763 30 G HN 0.422 nan 8.290 nan 0.000 0.561 31 K N 0.130 120.764 120.400 0.390 0.000 2.504 31 K HA 0.037 4.357 4.320 0.000 0.000 0.195 31 K C 2.112 178.817 176.600 0.176 0.000 1.036 31 K CA 0.393 56.873 56.287 0.322 0.000 0.984 31 K CB 0.100 32.735 32.500 0.226 0.000 0.788 31 K HN 0.113 nan 8.250 nan 0.000 0.488 32 K N 0.212 120.675 120.400 0.105 0.000 2.305 32 K HA 0.004 4.324 4.320 0.000 0.000 0.199 32 K C 1.564 178.148 176.600 -0.027 0.000 1.047 32 K CA 0.724 57.024 56.287 0.021 0.000 0.976 32 K CB 0.238 32.725 32.500 -0.021 0.000 0.765 32 K HN 0.073 nan 8.250 nan 0.000 0.474 33 L N -1.195 119.994 121.223 -0.056 0.000 2.357 33 L HA 0.139 4.479 4.340 0.000 0.000 0.211 33 L C 0.396 177.056 176.870 -0.350 0.000 1.075 33 L CA 0.889 55.562 54.840 -0.278 0.000 0.830 33 L CB 0.114 41.829 42.059 -0.572 0.000 0.996 33 L HN -0.089 nan 8.230 nan 0.000 0.467 34 F N 0.289 120.297 119.950 0.097 0.000 2.449 34 F HA 0.404 4.931 4.527 0.000 0.000 0.344 34 F C -2.231 173.666 175.800 0.162 0.000 1.180 34 F CA -2.599 55.468 58.000 0.111 0.000 1.209 34 F CB 0.087 39.161 39.000 0.123 0.000 1.440 34 F HN -0.204 nan 8.300 nan 0.000 0.526 35 P HA -0.037 nan 4.420 nan 0.000 0.266 35 P C -0.048 177.443 177.300 0.318 0.000 1.195 35 P CA 0.089 63.329 63.100 0.234 0.000 0.768 35 P CB 0.781 32.590 31.700 0.181 0.000 0.838 36 V N 2.968 123.007 119.914 0.209 0.000 2.479 36 V HA 0.353 4.473 4.120 0.000 0.000 0.281 36 V C 0.701 176.863 176.094 0.113 0.000 1.031 36 V CA 0.555 62.944 62.300 0.148 0.000 1.038 36 V CB -0.204 31.654 31.823 0.059 0.000 0.981 36 V HN 0.682 nan 8.190 nan 0.000 0.478 37 A N 8.377 131.233 122.820 0.059 0.000 2.374 37 A HA 0.874 5.195 4.320 0.000 0.000 0.305 37 A C -2.843 174.632 177.584 -0.181 0.000 1.053 37 A CA -1.788 50.192 52.037 -0.094 0.000 0.726 37 A CB 2.003 20.837 19.000 -0.276 0.000 1.229 37 A HN 0.593 nan 8.150 nan 0.000 0.431 38 P HA 0.420 nan 4.420 nan 0.000 0.280 38 P C -0.284 176.864 177.300 -0.254 0.000 1.244 38 P CA 0.032 63.024 63.100 -0.180 0.000 0.784 38 P CB 1.284 32.913 31.700 -0.117 0.000 0.913 39 V N -0.750 119.014 119.914 -0.250 0.000 3.141 39 V HA 0.843 4.963 4.120 0.000 0.000 0.312 39 V C 0.641 176.642 176.094 -0.155 0.000 1.157 39 V CA -0.429 61.733 62.300 -0.230 0.000 1.041 39 V CB 1.208 32.857 31.823 -0.291 0.000 1.071 39 V HN 0.453 nan 8.190 nan 0.000 0.441 40 A N -0.236 122.532 122.820 -0.086 0.000 2.055 40 A HA 0.371 4.691 4.320 0.000 0.000 0.205 40 A C 0.913 178.492 177.584 -0.009 0.000 1.235 40 A CA 0.212 52.218 52.037 -0.051 0.000 0.822 40 A CB -0.034 18.957 19.000 -0.015 0.000 0.903 40 A HN 0.813 nan 8.150 nan 0.000 0.473 41 Q N -0.856 118.976 119.800 0.054 0.000 2.241 41 Q HA 0.373 4.713 4.340 0.000 0.000 0.254 41 Q C -0.429 175.665 176.000 0.157 0.000 0.917 41 Q CA -0.440 55.435 55.803 0.121 0.000 0.919 41 Q CB 0.839 29.639 28.738 0.104 0.000 1.237 41 Q HN 0.511 nan 8.270 nan 0.000 0.434 42 Y N 0.421 120.771 120.300 0.084 0.000 2.439 42 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 42 Y C 1.360 177.273 175.900 0.021 0.000 1.130 42 Y CA 1.100 59.259 58.100 0.098 0.000 1.254 42 Y CB 0.599 39.084 38.460 0.042 0.000 1.000 42 Y HN 0.598 nan 8.280 nan 0.000 0.554 43 G N -1.280 107.506 108.800 -0.023 0.000 2.591 43 G HA2 0.583 4.543 3.960 0.000 0.000 0.306 43 G HA3 0.583 4.543 3.960 0.000 0.000 0.306 43 G C -0.547 174.020 174.900 -0.556 0.000 1.334 43 G CA -0.084 44.800 45.100 -0.359 0.000 0.981 43 G HN 0.302 nan 8.290 nan 0.000 0.491 44 G N -0.046 108.186 108.800 -0.947 0.000 2.348 44 G HA2 0.535 4.495 3.960 0.000 0.000 0.296 44 G HA3 0.535 4.495 3.960 0.000 0.000 0.296 44 G C -1.640 173.033 174.900 -0.379 0.000 1.258 44 G CA -0.873 43.906 45.100 -0.534 0.000 0.868 44 G HN 0.638 nan 8.290 nan 0.000 0.488 45 K N -0.171 120.245 120.400 0.026 0.000 2.259 45 K HA 0.595 4.915 4.320 0.000 0.000 0.252 45 K C -0.481 176.288 176.600 0.280 0.000 0.936 45 K CA -0.709 55.644 56.287 0.110 0.000 0.810 45 K CB 2.679 35.203 32.500 0.041 0.000 1.143 45 K HN 0.355 nan 8.250 nan 0.000 0.427 46 I N 3.036 123.702 120.570 0.161 0.000 2.533 46 I HA -0.032 4.138 4.170 0.000 0.000 0.284 46 I C -0.074 175.994 176.117 -0.080 0.000 1.109 46 I CA -0.482 60.840 61.300 0.037 0.000 1.412 46 I CB 0.299 38.207 38.000 -0.153 0.000 1.396 46 I HN 0.272 nan 8.210 nan 0.000 0.543 47 L N 7.603 128.794 121.223 -0.052 0.000 2.456 47 L HA 0.155 4.495 4.340 0.000 0.000 0.277 47 L C 0.166 176.526 176.870 -0.850 0.000 1.124 47 L CA 0.862 55.505 54.840 -0.328 0.000 0.880 47 L CB 0.149 42.102 42.059 -0.177 0.000 1.192 47 L HN 0.568 nan 8.230 nan 0.000 0.463 48 T N 5.261 119.204 114.554 -1.019 0.000 2.859 48 T HA 0.521 4.871 4.350 0.000 0.000 0.281 48 T C -0.629 173.326 174.700 -1.243 0.000 1.005 48 T CA -0.072 61.328 62.100 -1.166 0.000 1.025 48 T CB 0.578 68.797 68.868 -1.082 0.000 0.977 48 T HN 0.126 nan 8.240 nan 0.000 0.458 49 F N 1.709 121.509 119.950 -0.249 0.000 2.366 49 F HA 0.577 5.104 4.527 0.000 0.000 0.366 49 F C 0.891 176.765 175.800 0.124 0.000 1.096 49 F CA -1.044 56.865 58.000 -0.151 0.000 1.060 49 F CB 0.729 39.477 39.000 -0.419 0.000 1.282 49 F HN 0.711 nan 8.300 nan 0.000 0.450 50 G N 1.739 110.763 108.800 0.373 0.000 2.543 50 G HA2 0.179 4.139 3.960 0.000 0.000 0.267 50 G HA3 0.179 4.139 3.960 0.000 0.000 0.267 50 G C 0.882 176.035 174.900 0.422 0.000 1.406 50 G CA -0.551 44.789 45.100 0.400 0.000 1.048 50 G HN 0.550 nan 8.290 nan 0.000 0.548 51 K N -0.780 119.803 120.400 0.305 0.000 2.097 51 K HA -0.127 4.193 4.320 0.000 0.000 0.206 51 K C 2.232 178.993 176.600 0.267 0.000 1.049 51 K CA 1.830 58.278 56.287 0.270 0.000 0.933 51 K CB -0.060 32.543 32.500 0.171 0.000 0.717 51 K HN 0.447 nan 8.250 nan 0.000 0.442 52 E N 0.625 120.963 120.200 0.230 0.000 2.072 52 E HA -0.119 4.231 4.350 0.000 0.000 0.191 52 E C 1.612 178.357 176.600 0.243 0.000 0.985 52 E CA 1.534 58.056 56.400 0.203 0.000 0.801 52 E CB -0.251 29.545 29.700 0.159 0.000 0.750 52 E HN 0.352 nan 8.360 nan 0.000 0.452 53 A N -0.191 122.792 122.820 0.270 0.000 1.883 53 A HA -0.159 4.161 4.320 0.000 0.000 0.217 53 A C 2.137 179.781 177.584 0.099 0.000 1.186 53 A CA 1.664 53.842 52.037 0.235 0.000 0.624 53 A CB -1.070 18.070 19.000 0.233 0.000 0.822 53 A HN 0.377 nan 8.150 nan 0.000 0.444 54 F N -0.511 119.520 119.950 0.135 0.000 2.234 54 F HA -0.056 4.471 4.527 0.000 0.000 0.299 54 F C 2.411 178.269 175.800 0.098 0.000 1.087 54 F CA 1.577 59.613 58.000 0.060 0.000 1.340 54 F CB -0.264 38.754 39.000 0.031 0.000 1.031 54 F HN 0.202 nan 8.300 nan 0.000 0.500 55 R N 0.702 121.372 120.500 0.282 0.000 2.070 55 R HA -0.140 4.200 4.340 0.000 0.000 0.233 55 R C 2.129 178.540 176.300 0.186 0.000 1.137 55 R CA 1.441 57.657 56.100 0.194 0.000 0.945 55 R CB -0.573 29.824 30.300 0.162 0.000 0.845 55 R HN 0.272 nan 8.270 nan 0.000 0.430 56 L N -0.277 121.087 121.223 0.236 0.000 2.079 56 L HA -0.222 4.118 4.340 0.000 0.000 0.210 56 L C 2.392 179.481 176.870 0.365 0.000 1.081 56 L CA 1.290 56.313 54.840 0.304 0.000 0.752 56 L CB -0.631 41.678 42.059 0.415 0.000 0.896 56 L HN 0.294 nan 8.230 nan 0.000 0.433 57 Y N 1.132 121.436 120.300 0.007 0.000 2.207 57 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 57 Y C 1.738 177.543 175.900 -0.158 0.000 1.156 57 Y CA 1.402 59.233 58.100 -0.448 0.000 1.182 57 Y CB -0.113 37.928 38.460 -0.697 0.000 0.979 57 Y HN 0.244 nan 8.280 nan 0.000 0.521 58 N N -0.090 118.596 118.700 -0.023 0.000 2.389 58 N HA 0.093 4.834 4.740 0.000 0.000 0.260 58 N C -0.660 174.846 175.510 -0.007 0.000 1.191 58 N CA 0.171 53.170 53.050 -0.085 0.000 0.885 58 N CB 0.428 38.875 38.487 -0.067 0.000 1.162 58 N HN 0.059 nan 8.380 nan 0.000 0.512 59 T N 0.711 115.292 114.554 0.045 0.000 2.845 59 T HA 0.135 4.485 4.350 0.000 0.000 0.288 59 T C 0.500 175.223 174.700 0.038 0.000 0.980 59 T CA -0.353 61.781 62.100 0.056 0.000 1.071 59 T CB 2.021 70.946 68.868 0.096 0.000 0.941 59 T HN 0.006 nan 8.240 nan 0.000 0.487 60 K N 1.996 122.410 120.400 0.023 0.000 2.322 60 K HA 0.482 4.802 4.320 0.000 0.000 0.283 60 K C 0.018 176.634 176.600 0.028 0.000 1.042 60 K CA -0.493 55.804 56.287 0.016 0.000 0.958 60 K CB 0.308 32.811 32.500 0.006 0.000 0.984 60 K HN 0.692 nan 8.250 nan 0.000 0.473 61 R N 2.721 123.238 120.500 0.029 0.000 2.239 61 R HA 0.477 4.817 4.340 0.000 0.000 0.332 61 R C -0.277 176.035 176.300 0.019 0.000 0.988 61 R CA -0.109 56.009 56.100 0.029 0.000 0.859 61 R CB 0.776 31.099 30.300 0.039 0.000 1.148 61 R HN 0.805 nan 8.270 nan 0.000 0.482 62 A N 4.409 127.238 122.820 0.016 0.000 2.425 62 A HA 0.621 4.941 4.320 0.000 0.000 0.249 62 A C -1.914 175.676 177.584 0.011 0.000 1.084 62 A CA -1.273 50.771 52.037 0.012 0.000 0.781 62 A CB 0.119 19.125 19.000 0.010 0.000 1.019 62 A HN 0.705 nan 8.150 nan 0.000 0.490 63 P HA 0.315 nan 4.420 nan 0.000 0.281 63 P C -0.123 177.181 177.300 0.007 0.000 1.252 63 P CA 0.142 63.247 63.100 0.008 0.000 0.778 63 P CB 1.279 32.983 31.700 0.007 0.000 0.895 64 G N 2.128 110.933 108.800 0.007 0.000 2.955 64 G HA2 0.520 4.480 3.960 0.000 0.000 0.336 64 G HA3 0.520 4.480 3.960 0.000 0.000 0.336 64 G C 0.126 175.030 174.900 0.007 0.000 1.264 64 G CA -0.409 44.695 45.100 0.007 0.000 1.096 64 G HN 0.694 nan 8.290 nan 0.000 0.486 65 A N 2.017 124.842 122.820 0.008 0.000 2.327 65 A HA 0.561 4.881 4.320 0.000 0.000 0.255 65 A C 1.777 179.365 177.584 0.007 0.000 1.099 65 A CA 0.548 52.590 52.037 0.009 0.000 0.801 65 A CB -0.065 18.942 19.000 0.012 0.000 1.062 65 A HN 1.076 nan 8.150 nan 0.000 0.496 66 N N -0.269 118.434 118.700 0.006 0.000 2.069 66 N HA 0.109 4.849 4.740 0.000 0.000 0.191 66 N C 1.222 176.733 175.510 0.001 0.000 1.031 66 N CA 2.232 55.284 53.050 0.004 0.000 0.852 66 N CB -1.505 36.984 38.487 0.004 0.000 1.018 66 N HN 1.445 nan 8.380 nan 0.000 0.423 67 T N 0.045 114.600 114.554 0.001 0.000 2.817 67 T HA 0.401 4.751 4.350 0.000 0.000 0.295 67 T C 1.043 175.740 174.700 -0.006 0.000 0.958 67 T CA -0.162 61.935 62.100 -0.005 0.000 1.157 67 T CB 0.303 69.167 68.868 -0.006 0.000 0.898 67 T HN 0.309 nan 8.240 nan 0.000 0.536 68 K N 2.166 122.559 120.400 -0.011 0.000 2.370 68 K HA 0.107 4.427 4.320 0.000 0.000 0.194 68 K C 0.533 177.122 176.600 -0.018 0.000 1.070 68 K CA 0.394 56.675 56.287 -0.010 0.000 0.998 68 K CB 0.846 33.342 32.500 -0.007 0.000 0.911 68 K HN 0.639 nan 8.250 nan 0.000 0.533 69 R N 0.555 121.035 120.500 -0.032 0.000 2.604 69 R HA 0.606 4.946 4.340 0.000 0.000 0.287 69 R C -0.141 176.100 176.300 -0.098 0.000 0.970 69 R CA -0.338 55.731 56.100 -0.052 0.000 0.946 69 R CB 1.425 31.697 30.300 -0.045 0.000 1.127 69 R HN -0.080 nan 8.270 nan 0.000 0.473 70 I N 1.142 121.625 120.570 -0.145 0.000 2.448 70 I HA 0.367 4.537 4.170 0.000 0.000 0.281 70 I C -0.874 174.954 176.117 -0.483 0.000 1.027 70 I CA -0.799 60.310 61.300 -0.318 0.000 1.111 70 I CB 1.385 39.243 38.000 -0.237 0.000 1.236 70 I HN 0.586 nan 8.210 nan 0.000 0.452 71 D N 3.797 123.885 120.400 -0.520 0.000 2.342 71 D HA 0.721 5.361 4.640 0.000 0.000 0.243 71 D C -0.218 175.750 176.300 -0.553 0.000 1.019 71 D CA 0.176 53.930 54.000 -0.411 0.000 0.864 71 D CB 2.634 43.344 40.800 -0.150 0.000 1.315 71 D HN 0.477 nan 8.370 nan 0.000 0.468 72 F N -0.055 119.963 119.950 0.113 0.000 2.577 72 F HA 0.224 4.751 4.527 0.000 0.000 0.282 72 F C 1.572 177.487 175.800 0.192 0.000 0.957 72 F CA -0.261 57.818 58.000 0.131 0.000 1.168 72 F CB -0.058 38.974 39.000 0.053 0.000 0.958 72 F HN 0.350 nan 8.300 nan 0.000 0.702 73 G N -0.541 108.486 108.800 0.379 0.000 2.547 73 G HA2 0.435 4.395 3.960 0.000 0.000 0.291 73 G HA3 0.435 4.395 3.960 0.000 0.000 0.291 73 G C -1.473 173.450 174.900 0.039 0.000 1.211 73 G CA -0.272 44.863 45.100 0.058 0.000 0.950 73 G HN 0.226 nan 8.290 nan 0.000 0.504 74 Y N -2.353 117.891 120.300 -0.093 0.000 2.598 74 Y HA 0.679 5.229 4.550 0.000 0.000 0.340 74 Y C -0.127 175.723 175.900 -0.083 0.000 1.038 74 Y CA -1.454 56.612 58.100 -0.057 0.000 1.100 74 Y CB 1.213 39.656 38.460 -0.029 0.000 1.281 74 Y HN 0.457 nan 8.280 nan 0.000 0.488 75 E N 1.362 121.636 120.200 0.124 0.000 2.217 75 E HA 0.356 4.706 4.350 0.000 0.000 0.279 75 E C -0.088 176.571 176.600 0.098 0.000 1.068 75 E CA 0.059 56.485 56.400 0.044 0.000 0.882 75 E CB 0.984 30.721 29.700 0.062 0.000 1.039 75 E HN 0.907 nan 8.360 nan 0.000 0.418 76 G N 3.098 111.872 108.800 -0.043 0.000 3.134 76 G HA2 0.071 4.031 3.960 0.000 0.000 0.158 76 G HA3 0.071 4.031 3.960 0.000 0.000 0.158 76 G C -0.240 174.663 174.900 0.004 0.000 1.334 76 G CA -0.490 44.610 45.100 0.000 0.000 1.001 76 G HN 0.395 nan 8.290 nan 0.000 0.600 77 D N 1.938 122.325 120.400 -0.021 0.000 2.400 77 D HA 0.246 4.886 4.640 0.000 0.000 0.238 77 D C -1.849 174.441 176.300 -0.015 0.000 1.157 77 D CA -0.485 53.504 54.000 -0.019 0.000 0.889 77 D CB 0.868 41.646 40.800 -0.038 0.000 1.199 77 D HN -0.006 nan 8.370 nan 0.000 0.436 78 P HA 0.088 nan 4.420 nan 0.000 0.272 78 P C -0.851 176.441 177.300 -0.015 0.000 1.223 78 P CA -0.147 62.922 63.100 -0.051 0.000 0.784 78 P CB 0.239 31.895 31.700 -0.075 0.000 0.923 79 Y N -1.637 118.617 120.300 -0.076 0.000 2.536 79 Y HA 0.778 5.328 4.550 0.000 0.000 0.347 79 Y C -0.798 175.080 175.900 -0.037 0.000 1.000 79 Y CA -1.392 56.647 58.100 -0.102 0.000 1.051 79 Y CB 1.425 39.766 38.460 -0.198 0.000 1.259 79 Y HN 0.326 nan 8.280 nan 0.000 0.468 80 S N 3.204 118.982 115.700 0.130 0.000 2.677 80 S HA 0.601 5.071 4.470 0.000 0.000 0.283 80 S C -1.376 173.344 174.600 0.200 0.000 1.159 80 S CA -0.638 57.614 58.200 0.086 0.000 1.001 80 S CB 0.317 63.530 63.200 0.022 0.000 1.032 80 S HN 0.682 nan 8.310 nan 0.000 0.487 81 I N 4.596 125.325 120.570 0.264 0.000 2.315 81 I HA 0.340 4.510 4.170 0.000 0.000 0.291 81 I C -0.343 175.947 176.117 0.288 0.000 1.006 81 I CA -0.743 60.696 61.300 0.232 0.000 1.265 81 I CB 1.640 39.714 38.000 0.123 0.000 1.387 81 I HN 0.294 nan 8.210 nan 0.000 0.475 82 V N 8.843 128.876 119.914 0.199 0.000 2.406 82 V HA 0.209 4.329 4.120 0.000 0.000 0.272 82 V C -2.094 174.121 176.094 0.202 0.000 1.043 82 V CA -1.754 60.645 62.300 0.165 0.000 0.915 82 V CB 0.761 32.641 31.823 0.095 0.000 0.988 82 V HN 0.582 nan 8.190 nan 0.000 0.466 83 P HA 0.141 nan 4.420 nan 0.000 0.261 83 P C -0.098 177.274 177.300 0.121 0.000 1.203 83 P CA 0.377 63.584 63.100 0.178 0.000 0.767 83 P CB 0.352 32.056 31.700 0.008 0.000 0.785 84 S N 1.481 117.264 115.700 0.138 0.000 2.794 84 S HA 0.426 4.897 4.470 0.000 0.000 0.244 84 S C 0.285 174.934 174.600 0.081 0.000 1.045 84 S CA -0.489 57.766 58.200 0.092 0.000 1.114 84 S CB 0.402 63.654 63.200 0.086 0.000 1.085 84 S HN 0.555 nan 8.310 nan 0.000 0.488 85 A N 1.724 124.594 122.820 0.083 0.000 2.462 85 A HA 0.641 4.962 4.320 0.000 0.000 0.243 85 A C 0.050 177.664 177.584 0.050 0.000 1.076 85 A CA 0.163 52.240 52.037 0.067 0.000 0.773 85 A CB 0.184 19.225 19.000 0.069 0.000 1.010 85 A HN 0.605 nan 8.150 nan 0.000 0.493 86 L N 0.790 122.037 121.223 0.040 0.000 2.271 86 L HA 0.535 4.875 4.340 0.000 0.000 0.265 86 L C 0.075 176.971 176.870 0.043 0.000 1.013 86 L CA -0.638 54.223 54.840 0.035 0.000 0.820 86 L CB 1.656 43.727 42.059 0.020 0.000 1.352 86 L HN 0.728 nan 8.230 nan 0.000 0.443 87 E N 0.768 120.992 120.200 0.040 0.000 2.145 87 E HA 0.476 4.826 4.350 0.000 0.000 0.262 87 E C -0.860 175.763 176.600 0.038 0.000 0.883 87 E CA -0.607 55.820 56.400 0.045 0.000 0.748 87 E CB 1.989 31.711 29.700 0.036 0.000 1.140 87 E HN 0.604 nan 8.360 nan 0.000 0.417 88 A N 3.999 126.858 122.820 0.066 0.000 2.445 88 A HA 0.250 4.570 4.320 0.000 0.000 0.242 88 A C -0.012 177.641 177.584 0.115 0.000 1.075 88 A CA 0.085 52.162 52.037 0.067 0.000 0.777 88 A CB 0.446 19.464 19.000 0.031 0.000 1.013 88 A HN 0.562 nan 8.150 nan 0.000 0.493 89 K N 1.703 122.155 120.400 0.088 0.000 2.507 89 K HA 0.563 4.883 4.320 0.000 0.000 0.251 89 K C -1.965 174.707 176.600 0.119 0.000 0.943 89 K CA -0.507 55.830 56.287 0.083 0.000 0.794 89 K CB 1.885 34.393 32.500 0.013 0.000 1.188 89 K HN 0.390 nan 8.250 nan 0.000 0.428 90 V N 6.496 126.527 119.914 0.195 0.000 2.304 90 V HA 0.364 4.484 4.120 0.000 0.000 0.278 90 V C -2.131 174.084 176.094 0.202 0.000 1.018 90 V CA -1.811 60.615 62.300 0.209 0.000 0.814 90 V CB 0.953 32.958 31.823 0.304 0.000 1.021 90 V HN 0.784 nan 8.190 nan 0.000 0.440 91 P HA 0.191 nan 4.420 nan 0.000 0.274 91 P C 0.601 178.003 177.300 0.169 0.000 1.231 91 P CA -0.529 62.631 63.100 0.100 0.000 0.790 91 P CB 0.885 32.618 31.700 0.056 0.000 0.951 92 R N 2.288 122.902 120.500 0.191 0.000 2.148 92 R HA -0.122 4.218 4.340 0.000 0.000 0.227 92 R C 1.323 177.719 176.300 0.160 0.000 1.103 92 R CA 1.176 57.427 56.100 0.250 0.000 0.983 92 R CB -0.753 29.730 30.300 0.306 0.000 0.874 92 R HN 0.360 nan 8.270 nan 0.000 0.451 93 E N 1.647 121.914 120.200 0.113 0.000 2.204 93 E HA -0.110 4.240 4.350 0.000 0.000 0.195 93 E C 1.004 177.650 176.600 0.076 0.000 0.990 93 E CA 0.643 57.091 56.400 0.081 0.000 0.821 93 E CB -0.312 29.423 29.700 0.058 0.000 0.750 93 E HN 0.436 nan 8.360 nan 0.000 0.477 97 D N 0.738 121.161 120.400 0.039 0.000 2.408 97 D HA 0.408 5.048 4.640 0.000 0.000 0.261 97 D C 0.233 176.569 176.300 0.060 0.000 1.190 97 D CA 0.202 54.221 54.000 0.032 0.000 0.910 97 D CB 1.831 42.637 40.800 0.011 0.000 1.097 97 D HN 0.341 nan 8.370 nan 0.000 0.522 98 A N 2.378 125.249 122.820 0.085 0.000 2.172 98 A HA -0.073 4.247 4.320 0.000 0.000 0.216 98 A C 2.019 179.663 177.584 0.101 0.000 1.154 98 A CA 1.333 53.473 52.037 0.172 0.000 0.701 98 A CB -0.373 18.735 19.000 0.180 0.000 0.789 98 A HN 0.544 nan 8.150 nan 0.000 0.465 99 S N -0.850 114.835 115.700 -0.025 0.000 2.474 99 S HA -0.044 4.426 4.470 0.000 0.000 0.235 99 S C 0.846 175.491 174.600 0.074 0.000 0.997 99 S CA 0.390 58.539 58.200 -0.085 0.000 0.949 99 S CB -0.172 62.975 63.200 -0.089 0.000 0.766 99 S HN 0.506 nan 8.310 nan 0.000 0.517 100 Q N 1.149 120.991 119.800 0.071 0.000 2.226 100 Q HA 0.504 4.845 4.340 0.000 0.000 0.256 100 Q C -0.354 175.476 176.000 -0.283 0.000 0.962 100 Q CA -0.715 55.069 55.803 -0.033 0.000 0.887 100 Q CB 1.694 30.391 28.738 -0.068 0.000 1.282 100 Q HN 0.146 nan 8.270 nan 0.000 0.449 101 V N 3.494 123.069 119.914 -0.565 0.000 2.788 101 V HA 0.023 4.143 4.120 0.000 0.000 0.307 101 V C -1.859 173.840 176.094 -0.658 0.000 1.069 101 V CA -0.672 60.979 62.300 -1.081 0.000 1.173 101 V CB 0.052 31.473 31.823 -0.671 0.000 0.925 101 V HN 0.654 nan 8.190 nan 0.000 0.492 102 P HA 0.250 nan 4.420 nan 0.000 0.272 102 P C 0.216 177.433 177.300 -0.139 0.000 1.223 102 P CA -0.011 62.933 63.100 -0.259 0.000 0.784 102 P CB 0.431 32.081 31.700 -0.084 0.000 0.923 103 G N 1.221 109.969 108.800 -0.087 0.000 2.606 103 G HA2 0.104 4.064 3.960 0.000 0.000 0.252 103 G HA3 0.104 4.064 3.960 0.000 0.000 0.252 103 G C 1.024 175.885 174.900 -0.064 0.000 1.206 103 G CA -0.493 44.567 45.100 -0.068 0.000 0.861 103 G HN 0.367 nan 8.290 nan 0.000 0.561 104 I N 0.477 121.006 120.570 -0.068 0.000 2.335 104 I HA -0.119 4.051 4.170 0.000 0.000 0.251 104 I C 2.161 178.196 176.117 -0.137 0.000 1.129 104 I CA 0.940 62.181 61.300 -0.098 0.000 1.402 104 I CB -0.728 37.224 38.000 -0.080 0.000 1.069 104 I HN 0.419 nan 8.210 nan 0.000 0.424 105 D N 0.567 120.908 120.400 -0.099 0.000 2.117 105 D HA -0.131 4.509 4.640 0.000 0.000 0.197 105 D C 2.464 178.703 176.300 -0.102 0.000 0.987 105 D CA 1.078 55.020 54.000 -0.097 0.000 0.829 105 D CB -0.057 40.709 40.800 -0.055 0.000 0.961 105 D HN 0.294 nan 8.370 nan 0.000 0.460 106 L N 0.400 121.577 121.223 -0.077 0.000 2.072 106 L HA -0.004 4.336 4.340 0.000 0.000 0.205 106 L C 2.593 179.393 176.870 -0.116 0.000 1.079 106 L CA 1.129 55.936 54.840 -0.056 0.000 0.752 106 L CB -0.649 41.408 42.059 -0.002 0.000 0.906 106 L HN 0.064 nan 8.230 nan 0.000 0.436 107 G N -0.197 108.494 108.800 -0.182 0.000 2.421 107 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 107 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 107 G C 1.777 176.377 174.900 -0.500 0.000 1.171 107 G CA 0.850 45.661 45.100 -0.480 0.000 0.775 107 G HN 0.451 nan 8.290 nan 0.000 0.543 108 A N 0.823 123.406 122.820 -0.394 0.000 1.908 108 A HA -0.053 4.267 4.320 0.000 0.000 0.218 108 A C 2.443 179.875 177.584 -0.254 0.000 1.181 108 A CA 1.819 53.572 52.037 -0.474 0.000 0.627 108 A CB -0.438 18.108 19.000 -0.757 0.000 0.818 108 A HN 0.362 nan 8.150 nan 0.000 0.445 109 R N 0.126 120.525 120.500 -0.169 0.000 2.105 109 R HA -0.131 4.209 4.340 0.000 0.000 0.239 109 R C 2.655 178.924 176.300 -0.053 0.000 1.135 109 R CA 1.735 57.799 56.100 -0.061 0.000 0.967 109 R CB -0.381 29.896 30.300 -0.039 0.000 0.861 109 R HN 0.744 nan 8.270 nan 0.000 0.442 110 S N -0.074 115.562 115.700 -0.107 0.000 2.402 110 S HA -0.067 4.403 4.470 0.000 0.000 0.229 110 S C 2.063 176.606 174.600 -0.093 0.000 1.021 110 S CA 1.082 59.234 58.200 -0.081 0.000 0.974 110 S CB -0.257 62.899 63.200 -0.073 0.000 0.800 110 S HN 0.071 nan 8.310 nan 0.000 0.484 111 V N 3.015 122.836 119.914 -0.155 0.000 2.453 111 V HA -0.091 4.029 4.120 0.000 0.000 0.247 111 V C 2.413 178.461 176.094 -0.076 0.000 1.048 111 V CA 1.653 63.881 62.300 -0.120 0.000 1.049 111 V CB -0.980 30.757 31.823 -0.144 0.000 0.672 111 V HN 0.488 nan 8.190 nan 0.000 0.457 112 N N 0.317 119.019 118.700 0.003 0.000 2.149 112 N HA -0.151 4.589 4.740 0.000 0.000 0.188 112 N C 1.883 177.402 175.510 0.015 0.000 1.019 112 N CA 1.950 55.043 53.050 0.071 0.000 0.857 112 N CB -0.579 38.060 38.487 0.255 0.000 0.997 112 N HN 0.454 nan 8.380 nan 0.000 0.426 113 T N 1.062 115.624 114.554 0.013 0.000 2.684 113 T HA -0.113 4.237 4.350 0.000 0.000 0.267 113 T C 2.193 176.882 174.700 -0.019 0.000 1.036 113 T CA 1.733 63.842 62.100 0.015 0.000 1.148 113 T CB -0.480 68.396 68.868 0.014 0.000 0.863 113 T HN 0.281 nan 8.240 nan 0.000 0.436 114 V N 0.306 120.191 119.914 -0.049 0.000 2.453 114 V HA 0.034 4.154 4.120 0.000 0.000 0.247 114 V C 2.288 178.316 176.094 -0.110 0.000 1.048 114 V CA 1.266 63.533 62.300 -0.055 0.000 1.049 114 V CB -1.143 30.656 31.823 -0.040 0.000 0.672 114 V HN 0.434 nan 8.190 nan 0.000 0.457 115 L N -0.188 120.895 121.223 -0.235 0.000 2.131 115 L HA -0.089 4.251 4.340 0.000 0.000 0.210 115 L C 3.024 179.697 176.870 -0.329 0.000 1.092 115 L CA 2.054 56.632 54.840 -0.437 0.000 0.759 115 L CB -0.605 40.867 42.059 -0.978 0.000 0.903 115 L HN 0.336 nan 8.230 nan 0.000 0.435 116 R N 0.493 120.912 120.500 -0.136 0.000 2.073 116 R HA -0.041 4.299 4.340 0.000 0.000 0.229 116 R C 1.325 177.665 176.300 0.067 0.000 1.120 116 R CA 0.466 56.626 56.100 0.099 0.000 0.967 116 R CB -0.015 30.389 30.300 0.174 0.000 0.862 116 R HN 0.180 nan 8.270 nan 0.000 0.436 120 L N 1.156 122.465 121.223 0.144 0.000 2.093 120 L HA 0.200 4.540 4.340 0.000 0.000 0.208 120 L C 2.686 179.623 176.870 0.113 0.000 1.085 120 L CA 2.589 57.505 54.840 0.126 0.000 0.755 120 L CB -0.872 41.242 42.059 0.093 0.000 0.904 120 L HN 0.556 nan 8.230 nan 0.000 0.435 121 A N -1.628 121.251 122.820 0.099 0.000 1.902 121 A HA -0.278 4.042 4.320 0.000 0.000 0.217 121 A C 2.388 180.038 177.584 0.110 0.000 1.181 121 A CA 1.712 53.801 52.037 0.086 0.000 0.623 121 A CB -0.997 18.043 19.000 0.067 0.000 0.818 121 A HN 0.652 nan 8.150 nan 0.000 0.443 122 H N -0.482 118.612 119.070 0.041 0.000 2.319 122 H HA -0.185 4.371 4.556 0.000 0.000 0.299 122 H C 2.139 177.476 175.328 0.016 0.000 1.092 122 H CA 2.176 58.237 56.048 0.021 0.000 1.302 122 H CB -0.024 29.768 29.762 0.049 0.000 1.373 122 H HN 0.527 nan 8.280 nan 0.000 0.497 123 E N -0.029 120.212 120.200 0.069 0.000 2.070 123 E HA -0.216 4.134 4.350 0.000 0.000 0.197 123 E C 2.433 178.931 176.600 -0.171 0.000 1.004 123 E CA 1.608 58.032 56.400 0.040 0.000 0.805 123 E CB -0.563 29.251 29.700 0.190 0.000 0.744 123 E HN 0.549 nan 8.360 nan 0.000 0.451 124 H N -0.188 118.765 119.070 -0.196 0.000 2.357 124 H HA -0.073 4.483 4.556 0.000 0.000 0.301 124 H C 1.619 176.759 175.328 -0.314 0.000 1.082 124 H CA 1.587 57.475 56.048 -0.265 0.000 1.342 124 H CB 0.368 30.037 29.762 -0.154 0.000 1.389 124 H HN 0.172 nan 8.280 nan 0.000 0.511 125 E N 0.239 120.281 120.200 -0.263 0.000 2.110 125 E HA -0.135 4.215 4.350 0.000 0.000 0.193 125 E C 2.654 178.952 176.600 -0.503 0.000 0.988 125 E CA 0.751 56.950 56.400 -0.335 0.000 0.804 125 E CB -0.577 28.978 29.700 -0.240 0.000 0.745 125 E HN 0.475 nan 8.360 nan 0.000 0.458 126 C N 0.816 119.763 119.300 -0.589 0.000 2.432 126 C HA -0.077 4.383 4.460 0.000 0.000 0.277 126 C C 2.884 177.638 174.990 -0.393 0.000 1.249 126 C CA 0.910 59.573 59.018 -0.592 0.000 1.725 126 C CB -1.046 26.522 27.740 -0.287 0.000 2.028 126 C HN 0.493 nan 8.230 nan 0.000 0.477 127 A N -0.335 122.033 122.820 -0.753 0.000 1.933 127 A HA -0.189 4.131 4.320 0.000 0.000 0.218 127 A C 2.161 179.452 177.584 -0.488 0.000 1.175 127 A CA 1.408 52.883 52.037 -0.937 0.000 0.628 127 A CB -0.520 17.596 19.000 -1.473 0.000 0.814 127 A HN 0.640 nan 8.150 nan 0.000 0.444 128 Q N -0.322 119.173 119.800 -0.509 0.000 2.135 128 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 128 Q C 2.051 177.949 176.000 -0.171 0.000 0.981 128 Q CA 1.517 57.115 55.803 -0.342 0.000 0.856 128 Q CB -0.345 28.182 28.738 -0.351 0.000 0.902 128 Q HN 0.806 nan 8.270 nan 0.000 0.425 129 I N -0.230 120.248 120.570 -0.155 0.000 2.296 129 I HA -0.125 4.045 4.170 0.000 0.000 0.242 129 I C 2.307 178.544 176.117 0.201 0.000 1.087 129 I CA 0.783 62.077 61.300 -0.010 0.000 1.393 129 I CB -0.397 37.556 38.000 -0.078 0.000 1.093 129 I HN 0.004 nan 8.210 nan 0.000 0.421 130 A N 0.870 123.871 122.820 0.302 0.000 1.972 130 A HA -0.063 4.257 4.320 0.000 0.000 0.219 130 A C 2.020 179.831 177.584 0.378 0.000 1.169 130 A CA 1.285 53.559 52.037 0.394 0.000 0.635 130 A CB -0.674 18.374 19.000 0.081 0.000 0.810 130 A HN 0.432 nan 8.150 nan 0.000 0.446 131 L N -0.017 121.326 121.223 0.200 0.000 2.685 131 L HA 0.151 4.491 4.340 0.000 0.000 0.233 131 L C -0.138 176.825 176.870 0.156 0.000 1.173 131 L CA -0.284 54.657 54.840 0.168 0.000 0.961 131 L CB -0.111 41.987 42.059 0.065 0.000 1.217 131 L HN 0.178 nan 8.230 nan 0.000 0.478 132 D N 1.904 122.442 120.400 0.231 0.000 2.380 132 D HA 0.139 4.780 4.640 0.000 0.000 0.230 132 D C -1.420 175.061 176.300 0.301 0.000 1.154 132 D CA -2.193 51.914 54.000 0.179 0.000 0.859 132 D CB 1.659 42.525 40.800 0.108 0.000 1.045 132 D HN -0.069 nan 8.370 nan 0.000 0.495 133 P HA -0.080 nan 4.420 nan 0.000 0.223 133 P C 0.947 178.387 177.300 0.233 0.000 1.151 133 P CA 0.493 63.724 63.100 0.218 0.000 0.787 133 P CB 0.186 31.930 31.700 0.073 0.000 0.788 134 A N 0.397 123.305 122.820 0.147 0.000 2.172 134 A HA -0.103 4.217 4.320 0.000 0.000 0.216 134 A C 2.004 179.632 177.584 0.073 0.000 1.154 134 A CA 1.098 53.189 52.037 0.091 0.000 0.701 134 A CB -0.757 18.274 19.000 0.051 0.000 0.789 134 A HN 0.086 nan 8.150 nan 0.000 0.465 135 K N -1.130 119.318 120.400 0.080 0.000 2.393 135 K HA 0.134 4.454 4.320 0.000 0.000 0.193 135 K C -0.835 175.611 176.600 -0.257 0.000 1.026 135 K CA 0.240 56.462 56.287 -0.109 0.000 1.064 135 K CB 0.064 32.436 32.500 -0.214 0.000 0.833 135 K HN 0.605 nan 8.250 nan 0.000 0.521 136 Y N 1.402 121.739 120.300 0.062 0.000 2.468 136 Y HA 0.132 4.682 4.550 0.000 0.000 0.342 136 Y C 0.662 176.583 175.900 0.035 0.000 1.021 136 Y CA -1.779 56.354 58.100 0.054 0.000 1.079 136 Y CB 0.892 39.383 38.460 0.051 0.000 1.226 136 Y HN 0.038 nan 8.280 nan 0.000 0.460 137 N N 0.636 119.448 118.700 0.187 0.000 2.381 137 N HA 0.204 4.945 4.740 0.000 0.000 0.254 137 N C 0.699 176.295 175.510 0.143 0.000 1.264 137 N CA 0.085 53.220 53.050 0.142 0.000 0.942 137 N CB 0.702 39.264 38.487 0.126 0.000 1.190 137 N HN 0.746 nan 8.380 nan 0.000 0.495 138 A N -0.168 122.706 122.820 0.091 0.000 2.019 138 A HA -0.140 4.180 4.320 0.000 0.000 0.219 138 A C 1.163 178.761 177.584 0.024 0.000 1.164 138 A CA 1.324 53.387 52.037 0.044 0.000 0.644 138 A CB -0.540 18.482 19.000 0.037 0.000 0.805 138 A HN 0.760 nan 8.150 nan 0.000 0.449 139 D N -1.165 119.280 120.400 0.075 0.000 2.355 139 D HA -0.027 4.613 4.640 0.000 0.000 0.218 139 D C 0.461 176.705 176.300 -0.094 0.000 1.004 139 D CA 0.630 54.649 54.000 0.032 0.000 0.880 139 D CB -0.175 40.669 40.800 0.073 0.000 0.911 139 D HN 0.610 nan 8.370 nan 0.000 0.528 140 H N 0.395 119.400 119.070 -0.108 0.000 2.512 140 H HA 0.183 4.739 4.556 0.000 0.000 0.276 140 H C 0.067 174.848 175.328 -0.912 0.000 1.126 140 H CA 0.032 55.900 56.048 -0.301 0.000 1.060 140 H CB 0.803 30.611 29.762 0.077 0.000 1.646 140 H HN 0.199 nan 8.280 nan 0.000 0.571 141 K N -0.256 119.650 120.400 -0.823 0.000 2.587 141 K HA 0.512 4.832 4.320 0.000 0.000 0.276 141 K C -1.308 175.044 176.600 -0.414 0.000 0.956 141 K CA -0.919 54.909 56.287 -0.765 0.000 0.857 141 K CB 2.309 34.569 32.500 -0.400 0.000 1.431 141 K HN -0.040 nan 8.250 nan 0.000 0.420 142 V N -2.149 117.606 119.914 -0.266 0.000 3.049 142 V HA 0.662 4.782 4.120 0.000 0.000 0.309 142 V C -1.326 174.724 176.094 -0.075 0.000 1.148 142 V CA -0.930 61.318 62.300 -0.086 0.000 0.990 142 V CB 1.959 33.797 31.823 0.026 0.000 1.039 142 V HN 0.912 nan 8.190 nan 0.000 0.430 143 K N 2.885 123.260 120.400 -0.041 0.000 2.507 143 K HA 0.639 4.959 4.320 0.000 0.000 0.253 143 K C -1.217 175.373 176.600 -0.015 0.000 0.969 143 K CA -0.678 55.588 56.287 -0.035 0.000 0.908 143 K CB 1.340 33.825 32.500 -0.025 0.000 1.127 143 K HN 0.844 nan 8.250 nan 0.000 0.437 144 L N 4.267 125.476 121.223 -0.024 0.000 2.360 144 L HA 0.353 4.693 4.340 0.000 0.000 0.276 144 L C -0.210 176.667 176.870 0.012 0.000 1.121 144 L CA -0.674 54.169 54.840 0.005 0.000 0.845 144 L CB 1.243 43.300 42.059 -0.004 0.000 1.143 144 L HN 0.333 nan 8.230 nan 0.000 0.452 145 V N 3.611 123.543 119.914 0.030 0.000 2.735 145 V HA 0.802 4.922 4.120 0.000 0.000 0.310 145 V C 0.691 176.810 176.094 0.043 0.000 1.061 145 V CA 0.609 62.926 62.300 0.029 0.000 0.913 145 V CB 1.518 33.354 31.823 0.022 0.000 1.005 145 V HN 1.013 nan 8.190 nan 0.000 0.428 146 G N 4.870 113.695 108.800 0.042 0.000 2.622 146 G HA2 -0.349 3.611 3.960 0.000 0.000 0.307 146 G HA3 -0.349 3.611 3.960 0.000 0.000 0.307 146 G C 1.167 176.107 174.900 0.066 0.000 1.226 146 G CA 1.135 46.264 45.100 0.047 0.000 0.997 146 G HN 2.000 nan 8.290 nan 0.000 0.551 147 S N 0.722 116.461 115.700 0.065 0.000 2.603 147 S HA 0.418 4.888 4.470 0.000 0.000 0.229 147 S C 2.235 176.901 174.600 0.110 0.000 0.972 147 S CA 1.249 59.497 58.200 0.079 0.000 0.935 147 S CB 0.049 63.284 63.200 0.059 0.000 0.769 147 S HN 1.921 nan 8.310 nan 0.000 0.536 148 A N 1.523 124.410 122.820 0.112 0.000 2.072 148 A HA 0.228 4.548 4.320 0.000 0.000 0.216 148 A C 1.278 179.001 177.584 0.232 0.000 1.156 148 A CA -0.189 51.936 52.037 0.147 0.000 0.701 148 A CB -0.224 18.841 19.000 0.108 0.000 0.816 148 A HN 0.523 nan 8.150 nan 0.000 0.458 149 R N -0.758 119.854 120.500 0.187 0.000 2.590 149 R HA -0.009 4.331 4.340 0.000 0.000 0.274 149 R C 0.061 176.588 176.300 0.380 0.000 1.061 149 R CA -0.391 55.832 56.100 0.205 0.000 1.081 149 R CB 0.192 30.560 30.300 0.112 0.000 0.984 149 R HN 0.556 nan 8.270 nan 0.000 0.448 150 W N 1.121 122.481 121.300 0.099 0.000 2.611 150 W HA -0.098 4.562 4.660 0.000 0.000 0.251 150 W C 2.058 178.707 176.519 0.217 0.000 1.265 150 W CA 1.129 58.571 57.345 0.161 0.000 1.295 150 W CB -0.939 28.586 29.460 0.108 0.000 1.129 150 W HN 0.666 nan 8.180 nan 0.000 0.630 151 T N -3.778 110.981 114.554 0.341 0.000 3.035 151 T HA -0.007 4.343 4.350 0.000 0.000 0.268 151 T C 1.143 175.938 174.700 0.159 0.000 1.109 151 T CA 0.669 62.903 62.100 0.223 0.000 1.119 151 T CB -0.101 68.859 68.868 0.152 0.000 0.900 151 T HN -0.069 nan 8.240 nan 0.000 0.503 152 S N 2.489 118.291 115.700 0.169 0.000 2.562 152 S HA 0.349 4.819 4.470 0.000 0.000 0.275 152 S C -1.490 173.123 174.600 0.021 0.000 1.281 152 S CA -1.796 56.460 58.200 0.093 0.000 1.045 152 S CB 1.381 64.643 63.200 0.104 0.000 0.962 152 S HN 0.104 nan 8.310 nan 0.000 0.503 153 P HA 0.013 nan 4.420 nan 0.000 0.226 153 P C 0.192 177.420 177.300 -0.120 0.000 1.153 153 P CA 0.761 63.716 63.100 -0.242 0.000 0.777 153 P CB 0.095 31.706 31.700 -0.148 0.000 0.794 154 D N -0.133 120.267 120.400 -0.001 0.000 2.349 154 D HA -0.003 4.637 4.640 0.000 0.000 0.224 154 D C 1.072 177.433 176.300 0.101 0.000 1.029 154 D CA 0.443 54.469 54.000 0.044 0.000 0.879 154 D CB 0.097 40.920 40.800 0.038 0.000 0.906 154 D HN 0.289 nan 8.370 nan 0.000 0.528 155 S N 0.213 116.022 115.700 0.182 0.000 2.624 155 S HA 0.245 4.715 4.470 0.000 0.000 0.263 155 S C -0.049 174.638 174.600 0.146 0.000 1.287 155 S CA -0.626 57.701 58.200 0.211 0.000 0.990 155 S CB 2.082 65.473 63.200 0.318 0.000 0.950 155 S HN -0.127 nan 8.310 nan 0.000 0.561 156 D N 0.485 120.869 120.400 -0.027 0.000 2.405 156 D HA 0.417 5.057 4.640 0.000 0.000 0.264 156 D C -2.118 173.953 176.300 -0.381 0.000 1.240 156 D CA -2.178 51.718 54.000 -0.173 0.000 0.893 156 D CB 1.240 41.999 40.800 -0.069 0.000 1.198 156 D HN 0.129 nan 8.370 nan 0.000 0.514 157 P HA -0.146 nan 4.420 nan 0.000 0.216 157 P C 1.381 178.226 177.300 -0.758 0.000 1.154 157 P CA 1.344 63.602 63.100 -1.404 0.000 0.865 157 P CB 0.337 30.927 31.700 -1.850 0.000 0.789 158 T N -0.288 114.027 114.554 -0.398 0.000 2.684 158 T HA -0.208 4.142 4.350 0.000 0.000 0.267 158 T C 1.791 176.312 174.700 -0.299 0.000 1.036 158 T CA 1.837 63.802 62.100 -0.224 0.000 1.148 158 T CB -0.573 68.335 68.868 0.066 0.000 0.863 158 T HN 0.225 nan 8.240 nan 0.000 0.436 159 K N 0.691 120.965 120.400 -0.209 0.000 2.097 159 K HA -0.149 4.171 4.320 0.000 0.000 0.206 159 K C 1.760 178.254 176.600 -0.177 0.000 1.049 159 K CA 1.603 57.795 56.287 -0.158 0.000 0.933 159 K CB -0.073 32.370 32.500 -0.095 0.000 0.717 159 K HN 0.169 nan 8.250 nan 0.000 0.442 160 D N 0.038 120.343 120.400 -0.158 0.000 2.117 160 D HA -0.134 4.506 4.640 0.000 0.000 0.198 160 D C 1.897 178.052 176.300 -0.242 0.000 0.982 160 D CA 1.051 55.002 54.000 -0.081 0.000 0.828 160 D CB -0.193 40.721 40.800 0.190 0.000 0.967 160 D HN 0.034 nan 8.370 nan 0.000 0.464 161 V N 1.461 121.134 119.914 -0.401 0.000 2.358 161 V HA -0.159 3.961 4.120 0.000 0.000 0.246 161 V C 2.308 178.117 176.094 -0.477 0.000 1.047 161 V CA 1.401 63.358 62.300 -0.572 0.000 1.035 161 V CB -0.289 30.870 31.823 -1.105 0.000 0.658 161 V HN 0.138 nan 8.190 nan 0.000 0.452 162 E N -0.030 119.940 120.200 -0.384 0.000 2.106 162 E HA -0.152 4.198 4.350 0.000 0.000 0.192 162 E C 2.319 178.751 176.600 -0.279 0.000 0.984 162 E CA 1.628 57.865 56.400 -0.271 0.000 0.806 162 E CB -0.534 29.056 29.700 -0.183 0.000 0.750 162 E HN 0.561 nan 8.360 nan 0.000 0.458 163 T N 1.425 115.802 114.554 -0.294 0.000 2.708 163 T HA -0.140 4.210 4.350 0.000 0.000 0.266 163 T C 1.964 176.349 174.700 -0.526 0.000 1.037 163 T CA 1.596 63.514 62.100 -0.303 0.000 1.146 163 T CB -0.203 68.534 68.868 -0.219 0.000 0.865 163 T HN 0.282 nan 8.240 nan 0.000 0.435 164 A N 1.724 124.051 122.820 -0.822 0.000 1.877 164 A HA -0.135 4.185 4.320 0.000 0.000 0.216 164 A C 2.249 179.418 177.584 -0.692 0.000 1.186 164 A CA 1.696 52.929 52.037 -1.340 0.000 0.620 164 A CB -0.463 17.783 19.000 -1.256 0.000 0.822 164 A HN 0.474 nan 8.150 nan 0.000 0.443 165 K N -0.354 119.768 120.400 -0.462 0.000 2.032 165 K HA -0.127 4.193 4.320 0.000 0.000 0.209 165 K C 2.120 178.580 176.600 -0.234 0.000 1.048 165 K CA 1.700 57.811 56.287 -0.293 0.000 0.927 165 K CB -0.230 32.137 32.500 -0.221 0.000 0.712 165 K HN 0.470 nan 8.250 nan 0.000 0.441 166 E N 0.311 120.372 120.200 -0.233 0.000 2.077 166 E HA -0.147 4.203 4.350 0.000 0.000 0.193 166 E C 2.052 178.554 176.600 -0.164 0.000 0.989 166 E CA 0.924 57.223 56.400 -0.169 0.000 0.800 166 E CB -0.513 29.099 29.700 -0.146 0.000 0.746 166 E HN 0.524 nan 8.360 nan 0.000 0.452 167 A N 0.597 123.283 122.820 -0.224 0.000 1.908 167 A HA -0.134 4.186 4.320 0.000 0.000 0.218 167 A C 2.331 179.811 177.584 -0.174 0.000 1.181 167 A CA 1.698 53.599 52.037 -0.226 0.000 0.627 167 A CB -0.611 18.231 19.000 -0.264 0.000 0.818 167 A HN 0.426 nan 8.150 nan 0.000 0.445 168 I N -0.432 120.058 120.570 -0.134 0.000 2.163 168 I HA -0.235 3.935 4.170 0.000 0.000 0.240 168 I C 3.007 179.082 176.117 -0.071 0.000 1.081 168 I CA 1.048 62.336 61.300 -0.021 0.000 1.353 168 I CB -0.438 37.519 38.000 -0.072 0.000 1.054 168 I HN 0.338 nan 8.210 nan 0.000 0.407 169 A N 0.580 123.339 122.820 -0.102 0.000 1.908 169 A HA -0.265 4.055 4.320 0.000 0.000 0.218 169 A C 1.875 179.415 177.584 -0.073 0.000 1.181 169 A CA 2.324 54.303 52.037 -0.096 0.000 0.627 169 A CB -0.709 18.236 19.000 -0.091 0.000 0.818 169 A HN 0.372 nan 8.150 nan 0.000 0.445 170 D N -0.508 119.856 120.400 -0.059 0.000 2.178 170 D HA -0.041 4.599 4.640 0.000 0.000 0.202 170 D C 2.157 178.454 176.300 -0.004 0.000 0.974 170 D CA 1.462 55.443 54.000 -0.031 0.000 0.841 170 D CB -0.121 40.660 40.800 -0.031 0.000 0.953 170 D HN 0.396 nan 8.370 nan 0.000 0.478 171 S N -0.316 115.389 115.700 0.008 0.000 2.421 171 S HA 0.068 4.539 4.470 0.000 0.000 0.224 171 S C 1.908 176.487 174.600 -0.035 0.000 1.035 171 S CA 0.296 58.521 58.200 0.041 0.000 0.953 171 S CB 0.298 63.590 63.200 0.153 0.000 0.810 171 S HN 0.462 nan 8.310 nan 0.000 0.497 172 I N -1.898 118.587 120.570 -0.143 0.000 4.227 172 I HA 0.490 4.660 4.170 0.000 0.000 0.334 172 I C 0.813 176.856 176.117 -0.123 0.000 1.341 172 I CA -0.001 61.145 61.300 -0.256 0.000 1.123 172 I CB -0.223 37.283 38.000 -0.825 0.000 1.097 172 I HN 0.252 nan 8.210 nan 0.000 0.399 176 P HA 0.124 nan 4.420 nan 0.000 0.268 176 P C 0.194 177.504 177.300 0.017 0.000 1.205 176 P CA -0.018 63.087 63.100 0.008 0.000 0.771 176 P CB 0.640 32.254 31.700 -0.144 0.000 0.858 177 N N 1.149 119.866 118.700 0.028 0.000 2.171 177 N HA 0.058 4.799 4.740 0.000 0.000 0.212 177 N C 0.077 175.579 175.510 -0.012 0.000 1.184 177 N CA 0.004 53.063 53.050 0.014 0.000 0.888 177 N CB 0.398 38.901 38.487 0.026 0.000 1.038 177 N HN 0.173 nan 8.380 nan 0.000 0.517 178 R N 0.618 121.101 120.500 -0.029 0.000 2.561 178 R HA 0.490 4.830 4.340 0.000 0.000 0.297 178 R C -1.082 175.224 176.300 0.011 0.000 0.969 178 R CA -0.576 55.541 56.100 0.028 0.000 0.879 178 R CB 2.247 32.630 30.300 0.138 0.000 1.178 178 R HN 0.208 nan 8.270 nan 0.000 0.445 182 S N 1.686 117.407 115.700 0.034 0.000 2.576 182 S HA 0.195 4.665 4.470 0.000 0.000 0.272 182 S C 1.105 175.747 174.600 0.069 0.000 1.352 182 S CA -0.132 58.111 58.200 0.073 0.000 1.021 182 S CB 1.603 64.868 63.200 0.109 0.000 0.887 182 S HN 0.843 nan 8.310 nan 0.000 0.542 183 R N 1.567 122.117 120.500 0.082 0.000 2.096 183 R HA -0.173 4.167 4.340 0.000 0.000 0.240 183 R C 2.066 178.416 176.300 0.083 0.000 1.139 183 R CA 2.007 58.151 56.100 0.075 0.000 0.952 183 R CB -0.408 29.941 30.300 0.081 0.000 0.854 183 R HN 0.791 nan 8.270 nan 0.000 0.436 184 K N -0.355 120.097 120.400 0.086 0.000 2.057 184 K HA -0.123 4.197 4.320 0.000 0.000 0.207 184 K C 2.113 178.775 176.600 0.102 0.000 1.049 184 K CA 1.444 57.783 56.287 0.087 0.000 0.931 184 K CB -0.157 32.387 32.500 0.073 0.000 0.714 184 K HN 0.278 nan 8.250 nan 0.000 0.440 185 A N 1.322 124.192 122.820 0.083 0.000 1.930 185 A HA -0.140 4.181 4.320 0.000 0.000 0.217 185 A C 2.076 179.803 177.584 0.239 0.000 1.175 185 A CA 1.032 53.138 52.037 0.115 0.000 0.627 185 A CB -0.448 18.529 19.000 -0.039 0.000 0.815 185 A HN 0.231 nan 8.150 nan 0.000 0.443 186 L N -0.000 121.326 121.223 0.172 0.000 2.046 186 L HA -0.099 4.241 4.340 0.000 0.000 0.208 186 L C 2.479 179.423 176.870 0.124 0.000 1.077 186 L CA 2.556 57.488 54.840 0.154 0.000 0.747 186 L CB -0.757 41.355 42.059 0.089 0.000 0.896 186 L HN 0.280 nan 8.230 nan 0.000 0.432 187 S N -0.139 115.630 115.700 0.115 0.000 2.370 187 S HA -0.194 4.276 4.470 0.000 0.000 0.226 187 S C 2.085 176.779 174.600 0.157 0.000 1.033 187 S CA 1.190 59.457 58.200 0.112 0.000 1.011 187 S CB -0.642 62.628 63.200 0.117 0.000 0.852 187 S HN 0.689 nan 8.310 nan 0.000 0.457 188 A N 0.254 123.199 122.820 0.208 0.000 1.933 188 A HA -0.137 4.184 4.320 0.000 0.000 0.218 188 A C 2.356 180.113 177.584 0.288 0.000 1.175 188 A CA 1.444 53.645 52.037 0.273 0.000 0.628 188 A CB -1.134 18.071 19.000 0.342 0.000 0.814 188 A HN 0.631 nan 8.150 nan 0.000 0.444 189 C N -0.564 118.888 119.300 0.253 0.000 2.435 189 C HA -0.030 4.430 4.460 0.000 0.000 0.279 189 C C 2.608 177.617 174.990 0.032 0.000 1.321 189 C CA 1.072 60.180 59.018 0.149 0.000 1.752 189 C CB -0.985 26.839 27.740 0.141 0.000 1.959 189 C HN 0.597 nan 8.230 nan 0.000 0.500 190 K N -0.347 120.019 120.400 -0.056 0.000 2.147 190 K HA -0.117 4.203 4.320 0.000 0.000 0.205 190 K C 0.427 176.751 176.600 -0.460 0.000 1.049 190 K CA 1.429 57.530 56.287 -0.310 0.000 0.936 190 K CB -0.117 32.111 32.500 -0.454 0.000 0.722 190 K HN 0.583 nan 8.250 nan 0.000 0.446 191 Y N -0.741 119.602 120.300 0.071 0.000 2.713 191 Y HA 0.151 4.701 4.550 0.000 0.000 0.269 191 Y C 0.014 175.950 175.900 0.059 0.000 1.106 191 Y CA -0.719 57.411 58.100 0.050 0.000 1.174 191 Y CB -0.034 38.446 38.460 0.032 0.000 1.186 191 Y HN 0.032 nan 8.280 nan 0.000 0.555 192 H N 3.997 123.121 119.070 0.089 0.000 2.767 192 H HA 0.092 4.648 4.556 0.000 0.000 0.316 192 H C -1.708 173.636 175.328 0.027 0.000 1.059 192 H CA -1.674 54.405 56.048 0.052 0.000 1.461 192 H CB 1.839 31.602 29.762 0.002 0.000 1.475 192 H HN 0.120 nan 8.280 nan 0.000 0.531 193 P HA -0.108 nan 4.420 nan 0.000 0.217 193 P C 1.022 178.373 177.300 0.084 0.000 1.151 193 P CA 1.147 64.246 63.100 -0.003 0.000 0.828 193 P CB 0.552 32.205 31.700 -0.078 0.000 0.788 194 K N -0.274 120.257 120.400 0.219 0.000 2.057 194 K HA -0.036 4.284 4.320 0.000 0.000 0.207 194 K C 2.325 178.982 176.600 0.095 0.000 1.049 194 K CA 1.074 57.462 56.287 0.169 0.000 0.931 194 K CB -0.515 32.107 32.500 0.204 0.000 0.714 194 K HN 0.173 nan 8.250 nan 0.000 0.440 195 L N 0.702 121.993 121.223 0.114 0.000 2.027 195 L HA -0.173 4.167 4.340 0.000 0.000 0.206 195 L C 2.408 179.266 176.870 -0.019 0.000 1.074 195 L CA 1.171 56.000 54.840 -0.018 0.000 0.745 195 L CB -0.566 41.446 42.059 -0.078 0.000 0.898 195 L HN 0.166 nan 8.230 nan 0.000 0.433 196 I N 0.313 120.895 120.570 0.020 0.000 2.076 196 I HA -0.228 3.942 4.170 0.000 0.000 0.237 196 I C 1.908 178.024 176.117 -0.001 0.000 1.059 196 I CA 1.390 62.693 61.300 0.006 0.000 1.317 196 I CB -0.606 37.415 38.000 0.034 0.000 1.037 196 I HN 0.340 nan 8.210 nan 0.000 0.398 208 T N 2.321 116.779 114.554 -0.161 0.000 2.927 208 T HA 0.756 5.106 4.350 0.000 0.000 0.286 208 T C 1.028 175.641 174.700 -0.145 0.000 1.040 208 T CA -0.312 61.710 62.100 -0.131 0.000 1.010 208 T CB 1.533 70.339 68.868 -0.104 0.000 1.177 208 T HN 1.062 nan 8.240 nan 0.000 0.546 209 I N 0.644 121.151 120.570 -0.105 0.000 2.163 209 I HA -0.053 4.117 4.170 0.000 0.000 0.243 209 I C 1.133 177.184 176.117 -0.110 0.000 1.085 209 I CA 1.210 62.454 61.300 -0.094 0.000 1.347 209 I CB -1.402 36.566 38.000 -0.054 0.000 1.044 209 I HN 0.702 nan 8.210 nan 0.000 0.408 213 K N 1.282 121.567 120.400 -0.191 0.000 2.009 213 K HA -0.119 4.201 4.320 0.000 0.000 0.210 213 K C 1.991 178.553 176.600 -0.063 0.000 1.049 213 K CA 2.048 58.296 56.287 -0.065 0.000 0.929 213 K CB -0.129 32.342 32.500 -0.049 0.000 0.714 213 K HN 0.380 nan 8.250 nan 0.000 0.440 214 A N 1.025 123.782 122.820 -0.105 0.000 1.898 214 A HA -0.151 4.169 4.320 0.000 0.000 0.216 214 A C 2.066 179.593 177.584 -0.095 0.000 1.181 214 A CA 1.160 53.146 52.037 -0.085 0.000 0.620 214 A CB -0.543 18.402 19.000 -0.091 0.000 0.819 214 A HN 0.256 nan 8.150 nan 0.000 0.442 215 L N -1.448 119.660 121.223 -0.191 0.000 2.017 215 L HA -0.100 4.240 4.340 0.000 0.000 0.208 215 L C 1.930 178.774 176.870 -0.043 0.000 1.073 215 L CA 1.741 56.457 54.840 -0.208 0.000 0.745 215 L CB -0.551 41.246 42.059 -0.436 0.000 0.894 215 L HN 0.608 nan 8.230 nan 0.000 0.432 216 W N 0.314 121.568 121.300 -0.077 0.000 3.256 216 W HA 0.214 4.874 4.660 0.000 0.000 0.269 216 W C 0.456 176.932 176.519 -0.072 0.000 1.310 216 W CA -0.040 57.256 57.345 -0.082 0.000 1.673 216 W CB -0.983 28.426 29.460 -0.084 0.000 1.115 216 W HN 0.294 nan 8.180 nan 0.000 0.686 217 E N 0.074 120.348 120.200 0.123 0.000 2.230 217 E HA -0.167 4.183 4.350 0.000 0.000 0.206 217 E C -0.309 176.326 176.600 0.057 0.000 1.309 217 E CA 0.467 56.902 56.400 0.059 0.000 0.697 217 E CB -1.901 27.819 29.700 0.034 0.000 1.146 217 E HN 0.077 nan 8.360 nan 0.000 0.363 218 V N -2.420 117.537 119.914 0.073 0.000 2.604 218 V HA 0.305 4.425 4.120 0.000 0.000 0.305 218 V C 1.224 177.339 176.094 0.035 0.000 1.043 218 V CA -0.338 61.992 62.300 0.050 0.000 0.888 218 V CB 2.062 33.925 31.823 0.068 0.000 0.995 218 V HN 0.296 nan 8.190 nan 0.000 0.429 219 E N 2.809 123.023 120.200 0.023 0.000 2.070 219 E HA -0.166 4.184 4.350 0.000 0.000 0.197 219 E C 0.650 177.256 176.600 0.011 0.000 1.004 219 E CA 1.844 58.253 56.400 0.016 0.000 0.805 219 E CB 0.317 30.027 29.700 0.018 0.000 0.744 219 E HN 0.887 nan 8.360 nan 0.000 0.451 220 E N -0.148 120.061 120.200 0.015 0.000 2.290 220 E HA 0.343 4.693 4.350 0.000 0.000 0.274 220 E C -1.406 175.208 176.600 0.023 0.000 0.889 220 E CA -0.453 55.953 56.400 0.010 0.000 0.760 220 E CB 1.394 31.095 29.700 0.002 0.000 1.206 220 E HN 0.082 nan 8.360 nan 0.000 0.419 221 I N 4.868 125.450 120.570 0.020 0.000 2.354 221 I HA 0.317 4.488 4.170 0.000 0.000 0.292 221 I C -0.169 175.947 176.117 -0.001 0.000 0.989 221 I CA -1.021 60.300 61.300 0.035 0.000 1.188 221 I CB 1.532 39.563 38.000 0.052 0.000 1.342 221 I HN 0.314 nan 8.210 nan 0.000 0.457 222 V N 4.966 124.866 119.914 -0.022 0.000 2.628 222 V HA 0.660 4.780 4.120 0.000 0.000 0.306 222 V C -0.432 175.592 176.094 -0.117 0.000 1.045 222 V CA -0.616 61.635 62.300 -0.082 0.000 0.905 222 V CB 1.821 33.569 31.823 -0.125 0.000 0.997 222 V HN 0.382 nan 8.190 nan 0.000 0.436 223 V N 3.133 122.969 119.914 -0.130 0.000 2.417 223 V HA 0.697 4.817 4.120 0.000 0.000 0.291 223 V C 0.964 176.928 176.094 -0.216 0.000 1.024 223 V CA 0.070 62.295 62.300 -0.125 0.000 0.861 223 V CB 1.508 33.302 31.823 -0.049 0.000 0.985 223 V HN 1.216 nan 8.190 nan 0.000 0.436 224 G N 1.986 110.611 108.800 -0.292 0.000 2.530 224 G HA2 0.398 4.358 3.960 0.000 0.000 0.313 224 G HA3 0.398 4.358 3.960 0.000 0.000 0.313 224 G C 0.806 175.738 174.900 0.053 0.000 0.971 224 G CA 0.456 45.316 45.100 -0.400 0.000 1.237 224 G HN 0.887 nan 8.290 nan 0.000 0.446 225 T N -0.522 114.085 114.554 0.088 0.000 2.990 225 T HA 0.452 4.802 4.350 0.000 0.000 0.250 225 T C 1.414 176.212 174.700 0.163 0.000 1.041 225 T CA 0.520 62.688 62.100 0.113 0.000 1.010 225 T CB 0.283 69.183 68.868 0.053 0.000 1.003 225 T HN 0.660 nan 8.240 nan 0.000 0.499 226 A N 1.913 124.879 122.820 0.243 0.000 2.561 226 A HA 0.510 4.830 4.320 0.000 0.000 0.234 226 A C 0.413 178.103 177.584 0.176 0.000 1.055 226 A CA -0.061 52.102 52.037 0.209 0.000 0.756 226 A CB 0.069 19.227 19.000 0.263 0.000 0.986 226 A HN 0.575 nan 8.150 nan 0.000 0.505 227 R N 0.032 120.607 120.500 0.125 0.000 2.867 227 R HA 0.717 5.057 4.340 0.000 0.000 0.268 227 R C -1.597 174.798 176.300 0.159 0.000 1.014 227 R CA -0.784 55.396 56.100 0.133 0.000 0.946 227 R CB 2.321 32.680 30.300 0.099 0.000 1.208 227 R HN 0.584 nan 8.270 nan 0.000 0.477 228 V N 0.858 120.892 119.914 0.201 0.000 2.760 228 V HA 0.636 4.757 4.120 0.000 0.000 0.309 228 V C -0.815 175.423 176.094 0.240 0.000 1.077 228 V CA -0.574 61.840 62.300 0.189 0.000 0.910 228 V CB 1.865 33.720 31.823 0.053 0.000 1.008 228 V HN 0.958 nan 8.190 nan 0.000 0.424 229 A N 4.509 127.439 122.820 0.183 0.000 2.477 229 A HA 0.636 4.956 4.320 0.000 0.000 0.246 229 A C 0.547 178.029 177.584 -0.170 0.000 1.078 229 A CA 0.657 52.529 52.037 -0.276 0.000 0.770 229 A CB 0.008 18.770 19.000 -0.396 0.000 1.011 229 A HN 1.329 nan 8.150 nan 0.000 0.494 235 S N -1.028 114.522 115.700 -0.250 0.000 2.726 235 S HA 0.956 5.427 4.470 0.000 0.000 0.308 235 S C -0.747 173.599 174.600 -0.424 0.000 1.115 235 S CA -0.647 57.457 58.200 -0.160 0.000 0.965 235 S CB 2.088 65.258 63.200 -0.050 0.000 1.145 235 S HN 0.453 nan 8.310 nan 0.000 0.532 236 F N -0.520 119.440 119.950 0.016 0.000 2.578 236 F HA 0.694 5.221 4.527 0.000 0.000 0.311 236 F C 0.639 176.454 175.800 0.024 0.000 1.094 236 F CA -0.533 57.478 58.000 0.018 0.000 0.923 236 F CB 2.369 41.384 39.000 0.024 0.000 1.230 236 F HN 0.968 nan 8.300 nan 0.000 0.450 237 G N 0.924 109.838 108.800 0.191 0.000 2.379 237 G HA2 0.422 4.382 3.960 0.000 0.000 0.327 237 G HA3 0.422 4.382 3.960 0.000 0.000 0.327 237 G C -1.264 173.716 174.900 0.133 0.000 1.145 237 G CA -0.636 44.540 45.100 0.126 0.000 0.905 237 G HN 0.465 nan 8.290 nan 0.000 0.466 238 D N 1.763 122.232 120.400 0.115 0.000 2.383 238 D HA 0.044 4.684 4.640 0.000 0.000 0.252 238 D C 1.734 178.085 176.300 0.085 0.000 1.166 238 D CA -0.306 53.767 54.000 0.121 0.000 0.879 238 D CB 2.109 42.986 40.800 0.128 0.000 1.164 238 D HN 0.011 nan 8.370 nan 0.000 0.462 239 V N 2.287 122.242 119.914 0.067 0.000 2.332 239 V HA -0.221 3.899 4.120 0.000 0.000 0.248 239 V C 1.295 177.183 176.094 -0.343 0.000 1.055 239 V CA 1.386 63.609 62.300 -0.128 0.000 1.038 239 V CB -0.308 31.406 31.823 -0.181 0.000 0.651 239 V HN 0.669 nan 8.190 nan 0.000 0.450 240 W N -0.067 121.244 121.300 0.019 0.000 3.388 240 W HA 0.527 5.187 4.660 0.000 0.000 0.324 240 W C 1.494 178.011 176.519 -0.002 0.000 1.250 240 W CA 0.545 57.887 57.345 -0.004 0.000 1.809 240 W CB -0.692 28.768 29.460 -0.000 0.000 1.083 240 W HN 0.393 nan 8.180 nan 0.000 0.685 241 G N 2.401 111.274 108.800 0.121 0.000 2.578 241 G HA2 -0.309 3.651 3.960 0.000 0.000 0.275 241 G HA3 -0.309 3.651 3.960 0.000 0.000 0.275 241 G C -1.779 173.174 174.900 0.088 0.000 1.271 241 G CA 0.153 45.300 45.100 0.079 0.000 0.941 241 G HN 0.065 nan 8.290 nan 0.000 0.564 242 P HA 0.285 nan 4.420 nan 0.000 0.259 242 P C -0.581 176.698 177.300 -0.035 0.000 1.530 242 P CA -0.017 63.093 63.100 0.016 0.000 1.022 242 P CB 0.262 31.964 31.700 0.002 0.000 1.514 243 D N -0.171 120.230 120.400 0.002 0.000 2.388 243 D HA 0.344 4.984 4.640 0.000 0.000 0.254 243 D C 0.035 176.297 176.300 -0.062 0.000 1.111 243 D CA -0.516 53.462 54.000 -0.037 0.000 0.993 243 D CB 1.688 42.514 40.800 0.044 0.000 1.118 243 D HN -0.184 nan 8.370 nan 0.000 0.502 244 V N 0.786 120.628 119.914 -0.119 0.000 2.735 244 V HA 0.496 4.616 4.120 0.000 0.000 0.310 244 V C -1.201 174.933 176.094 0.066 0.000 1.061 244 V CA -0.888 61.360 62.300 -0.086 0.000 0.913 244 V CB 2.296 33.928 31.823 -0.317 0.000 1.005 244 V HN 0.610 nan 8.190 nan 0.000 0.428 245 W N 5.589 126.833 121.300 -0.093 0.000 3.032 245 W HA 0.815 5.475 4.660 0.000 0.000 0.335 245 W C -2.218 174.236 176.519 -0.108 0.000 1.154 245 W CA -0.612 56.679 57.345 -0.090 0.000 1.204 245 W CB 1.656 31.078 29.460 -0.064 0.000 1.416 245 W HN 0.410 nan 8.180 nan 0.000 0.521 246 L N 4.818 125.459 121.223 -0.970 0.000 2.388 246 L HA 1.025 5.365 4.340 0.000 0.000 0.264 246 L C 0.244 176.026 176.870 -1.812 0.000 0.998 246 L CA -0.561 53.661 54.840 -1.029 0.000 0.817 246 L CB 2.188 43.914 42.059 -0.555 0.000 1.338 246 L HN 0.654 nan 8.230 nan 0.000 0.414 247 G N -0.053 107.957 108.800 -1.316 0.000 2.601 247 G HA2 0.373 4.333 3.960 0.000 0.000 0.291 247 G HA3 0.373 4.333 3.960 0.000 0.000 0.291 247 G C -2.469 172.276 174.900 -0.258 0.000 1.456 247 G CA -0.577 43.991 45.100 -0.886 0.000 0.804 247 G HN 0.351 nan 8.290 nan 0.000 0.499 248 Y N 1.401 121.614 120.300 -0.145 0.000 2.383 248 Y HA 0.608 5.158 4.550 0.000 0.000 0.344 248 Y C -0.585 175.366 175.900 0.085 0.000 0.986 248 Y CA -0.533 57.553 58.100 -0.025 0.000 1.175 248 Y CB 1.150 39.593 38.460 -0.029 0.000 1.152 248 Y HN 0.316 nan 8.280 nan 0.000 0.511 249 V N 6.100 125.633 119.914 -0.635 0.000 2.487 249 V HA 0.232 4.352 4.120 0.000 0.000 0.298 249 V C -0.077 175.610 176.094 -0.680 0.000 1.028 249 V CA -1.086 60.936 62.300 -0.464 0.000 0.860 249 V CB 1.649 33.379 31.823 -0.156 0.000 0.991 249 V HN 0.842 nan 8.190 nan 0.000 0.427 250 S N 2.620 118.009 115.700 -0.518 0.000 2.575 250 S HA -0.026 4.444 4.470 0.000 0.000 0.295 250 S C 0.808 175.340 174.600 -0.113 0.000 1.267 250 S CA -0.112 57.943 58.200 -0.242 0.000 1.074 250 S CB 0.155 63.356 63.200 0.002 0.000 0.829 250 S HN 0.754 nan 8.310 nan 0.000 0.497 251 D N 2.725 123.097 120.400 -0.048 0.000 2.349 251 D HA 0.040 4.680 4.640 0.000 0.000 0.224 251 D C 0.336 176.660 176.300 0.040 0.000 1.029 251 D CA 0.168 54.168 54.000 -0.000 0.000 0.879 251 D CB -0.324 40.487 40.800 0.019 0.000 0.906 251 D HN 0.515 nan 8.370 nan 0.000 0.528 252 N N 1.995 120.735 118.700 0.067 0.000 2.365 252 N HA -0.061 4.679 4.740 0.000 0.000 0.265 252 N C -1.599 173.951 175.510 0.066 0.000 1.288 252 N CA -0.832 52.266 53.050 0.079 0.000 0.869 252 N CB 1.350 39.902 38.487 0.107 0.000 1.071 252 N HN -0.031 nan 8.380 nan 0.000 0.480 253 P HA -0.020 nan 4.420 nan 0.000 0.226 253 P C -0.224 177.102 177.300 0.042 0.000 1.153 253 P CA 1.018 64.143 63.100 0.042 0.000 0.777 253 P CB 0.355 32.074 31.700 0.032 0.000 0.794 254 D N -0.113 120.314 120.400 0.045 0.000 2.456 254 D HA 0.246 4.886 4.640 0.000 0.000 0.287 254 D C -2.499 173.823 176.300 0.037 0.000 1.186 254 D CA -2.624 51.396 54.000 0.034 0.000 0.916 254 D CB 0.175 40.988 40.800 0.022 0.000 1.029 254 D HN -0.016 nan 8.370 nan 0.000 0.498 255 P HA 0.076 nan 4.420 nan 0.000 0.266 255 P C -0.692 176.577 177.300 -0.053 0.000 1.195 255 P CA -0.086 63.069 63.100 0.092 0.000 0.768 255 P CB 0.821 32.640 31.700 0.198 0.000 0.838 256 S N 1.319 116.930 115.700 -0.150 0.000 2.532 256 S HA 0.276 4.746 4.470 0.000 0.000 0.299 256 S C 0.947 175.141 174.600 -0.675 0.000 1.105 256 S CA -0.749 57.271 58.200 -0.301 0.000 1.018 256 S CB 0.867 63.990 63.200 -0.129 0.000 1.021 256 S HN 0.260 nan 8.310 nan 0.000 0.483 257 V N 2.739 122.200 119.914 -0.754 0.000 3.078 257 V HA 0.053 4.173 4.120 0.000 0.000 0.265 257 V C 1.317 177.290 176.094 -0.202 0.000 1.122 257 V CA 1.660 63.467 62.300 -0.823 0.000 1.141 257 V CB -0.904 30.445 31.823 -0.789 0.000 0.735 257 V HN 0.879 nan 8.190 nan 0.000 0.498 258 E N 0.760 120.900 120.200 -0.099 0.000 2.481 258 E HA 0.075 4.425 4.350 0.000 0.000 0.195 258 E C 0.871 177.594 176.600 0.205 0.000 1.047 258 E CA 0.171 56.652 56.400 0.135 0.000 0.867 258 E CB 0.245 29.985 29.700 0.067 0.000 0.858 258 E HN 0.834 nan 8.360 nan 0.000 0.513 259 E N 2.046 122.256 120.200 0.017 0.000 2.174 259 E HA 0.162 4.512 4.350 0.000 0.000 0.282 259 E C -2.533 173.621 176.600 -0.742 0.000 0.992 259 E CA -3.014 53.269 56.400 -0.196 0.000 0.803 259 E CB 0.926 30.617 29.700 -0.015 0.000 1.090 259 E HN -0.243 nan 8.360 nan 0.000 0.396 260 P HA -0.083 nan 4.420 nan 0.000 0.260 260 P C -1.140 175.627 177.300 -0.888 0.000 1.172 260 P CA 0.550 62.359 63.100 -2.152 0.000 0.760 260 P CB 0.688 31.019 31.700 -2.282 0.000 0.773 261 S N 2.839 118.257 115.700 -0.469 0.000 2.595 261 S HA 0.281 4.751 4.470 0.000 0.000 0.270 261 S C 0.175 174.926 174.600 0.252 0.000 1.145 261 S CA -0.669 57.578 58.200 0.077 0.000 0.825 261 S CB -0.073 62.977 63.200 -0.250 0.000 1.107 261 S HN 0.232 nan 8.310 nan 0.000 0.461 262 F N 3.017 123.036 119.950 0.115 0.000 2.126 262 F HA 0.379 4.906 4.527 0.000 0.000 0.299 262 F C 0.947 176.752 175.800 0.007 0.000 1.096 262 F CA 2.176 60.254 58.000 0.131 0.000 1.255 262 F CB -0.377 38.717 39.000 0.156 0.000 0.997 262 F HN 0.844 nan 8.300 nan 0.000 0.479 263 G N -2.262 106.335 108.800 -0.339 0.000 2.623 263 G HA2 0.479 4.440 3.960 0.000 0.000 0.290 263 G HA3 0.479 4.440 3.960 0.000 0.000 0.290 263 G C -2.336 172.328 174.900 -0.393 0.000 1.437 263 G CA -0.649 44.215 45.100 -0.393 0.000 0.798 263 G HN 0.038 nan 8.290 nan 0.000 0.488 264 Y N -1.137 119.362 120.300 0.332 0.000 2.588 264 Y HA 0.606 5.156 4.550 0.000 0.000 0.343 264 Y C 0.170 176.325 175.900 0.425 0.000 1.065 264 Y CA -0.743 57.574 58.100 0.362 0.000 1.038 264 Y CB 2.611 41.278 38.460 0.345 0.000 1.297 264 Y HN 0.450 nan 8.280 nan 0.000 0.467 265 T N 2.465 117.338 114.554 0.532 0.000 2.781 265 T HA 0.258 4.608 4.350 0.000 0.000 0.305 265 T C -1.061 173.832 174.700 0.322 0.000 1.001 265 T CA -0.430 61.894 62.100 0.374 0.000 0.950 265 T CB -0.561 68.522 68.868 0.359 0.000 0.955 265 T HN 0.198 nan 8.240 nan 0.000 0.471 266 Y N 3.247 123.527 120.300 -0.033 0.000 2.537 266 Y HA 0.290 4.840 4.550 0.000 0.000 0.339 266 Y C 0.734 176.536 175.900 -0.163 0.000 1.066 266 Y CA -0.649 57.340 58.100 -0.185 0.000 1.357 266 Y CB 0.279 38.470 38.460 -0.448 0.000 1.175 266 Y HN 0.552 nan 8.280 nan 0.000 0.525 267 Q N 3.129 122.887 119.800 -0.070 0.000 2.347 267 Q HA 0.467 4.807 4.340 0.000 0.000 0.271 267 Q C -1.206 174.662 176.000 -0.220 0.000 1.064 267 Q CA -0.944 54.792 55.803 -0.112 0.000 0.800 267 Q CB 1.390 30.098 28.738 -0.050 0.000 1.304 267 Q HN 0.464 nan 8.270 nan 0.000 0.438 268 I N 2.943 123.284 120.570 -0.382 0.000 2.683 268 I HA -0.026 4.144 4.170 0.000 0.000 0.286 268 I C 0.690 176.599 176.117 -0.347 0.000 1.175 268 I CA 0.614 61.594 61.300 -0.532 0.000 1.429 268 I CB 0.384 37.789 38.000 -0.991 0.000 1.371 268 I HN 0.814 nan 8.210 nan 0.000 0.569 269 E N 4.110 124.193 120.200 -0.196 0.000 2.465 269 E HA 0.186 4.536 4.350 0.000 0.000 0.260 269 E C 1.131 177.751 176.600 0.033 0.000 0.980 269 E CA 0.942 57.300 56.400 -0.070 0.000 0.927 269 E CB 0.324 29.993 29.700 -0.053 0.000 0.934 269 E HN 0.870 nan 8.360 nan 0.000 0.459 270 G N 3.918 112.762 108.800 0.073 0.000 2.234 270 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 270 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 270 G C 0.013 175.029 174.900 0.192 0.000 0.997 270 G CA 0.181 45.359 45.100 0.130 0.000 0.623 270 G HN 0.765 nan 8.290 nan 0.000 0.514 271 H N 2.593 121.662 119.070 -0.003 0.000 2.652 271 H HA 0.332 4.888 4.556 0.000 0.000 0.349 271 H C -1.999 173.324 175.328 -0.009 0.000 1.099 271 H CA -0.917 55.131 56.048 0.000 0.000 1.417 271 H CB 1.410 31.168 29.762 -0.006 0.000 1.457 271 H HN 0.228 nan 8.280 nan 0.000 0.568 272 P HA 0.158 nan 4.420 nan 0.000 0.278 272 P C -0.682 176.564 177.300 -0.090 0.000 1.238 272 P CA -0.166 62.913 63.100 -0.035 0.000 0.794 272 P CB 1.339 33.014 31.700 -0.041 0.000 0.955 273 L N 1.980 123.079 121.223 -0.207 0.000 2.365 273 L HA 0.495 4.835 4.340 0.000 0.000 0.273 273 L C -0.298 176.524 176.870 -0.079 0.000 1.000 273 L CA -1.206 53.551 54.840 -0.138 0.000 0.819 273 L CB 2.415 44.353 42.059 -0.201 0.000 1.284 273 L HN 0.091 nan 8.230 nan 0.000 0.418 274 V N 1.924 121.832 119.914 -0.009 0.000 2.513 274 V HA 0.369 4.489 4.120 0.000 0.000 0.299 274 V C -0.170 175.972 176.094 0.080 0.000 1.035 274 V CA -0.772 61.554 62.300 0.043 0.000 0.889 274 V CB 1.901 33.756 31.823 0.054 0.000 0.988 274 V HN 0.708 nan 8.190 nan 0.000 0.440 275 E N 1.617 121.888 120.200 0.118 0.000 2.248 275 E HA 0.485 4.835 4.350 0.000 0.000 0.272 275 E C -0.412 176.280 176.600 0.154 0.000 1.008 275 E CA -0.793 55.679 56.400 0.121 0.000 0.856 275 E CB 2.088 31.860 29.700 0.120 0.000 1.120 275 E HN 0.674 nan 8.360 nan 0.000 0.397 276 V N 0.260 120.239 119.914 0.110 0.000 2.788 276 V HA 0.127 4.247 4.120 0.000 0.000 0.307 276 V C -2.085 174.017 176.094 0.013 0.000 1.069 276 V CA -1.326 61.018 62.300 0.073 0.000 1.173 276 V CB -0.355 31.507 31.823 0.065 0.000 0.925 276 V HN 0.554 nan 8.190 nan 0.000 0.492 277 P HA 0.374 nan 4.420 nan 0.000 0.274 277 P C -1.329 176.050 177.300 0.131 0.000 1.237 277 P CA -0.010 62.887 63.100 -0.337 0.000 0.793 277 P CB 0.562 31.752 31.700 -0.849 0.000 0.977 278 Y N -1.771 118.602 120.300 0.121 0.000 2.512 278 Y HA 0.530 5.080 4.550 0.000 0.000 0.348 278 Y C -1.031 174.908 175.900 0.066 0.000 0.990 278 Y CA -1.712 56.487 58.100 0.164 0.000 1.033 278 Y CB 1.149 39.639 38.460 0.050 0.000 1.259 278 Y HN 0.476 nan 8.280 nan 0.000 0.461 279 W N 5.703 126.863 121.300 -0.234 0.000 2.335 279 W HA 0.304 4.964 4.660 0.000 0.000 0.306 279 W C -1.243 175.128 176.519 -0.246 0.000 1.216 279 W CA -0.174 56.735 57.345 -0.726 0.000 1.237 279 W CB 1.384 30.210 29.460 -1.056 0.000 1.243 279 W HN 0.810 nan 8.180 nan 0.000 0.493 280 D N 4.940 124.751 120.400 -0.982 0.000 2.373 280 D HA 0.016 4.656 4.640 0.000 0.000 0.227 280 D C 0.600 176.206 176.300 -1.157 0.000 1.091 280 D CA -0.088 53.489 54.000 -0.706 0.000 0.840 280 D CB 0.849 41.399 40.800 -0.418 0.000 1.060 280 D HN 0.446 nan 8.370 nan 0.000 0.502 281 N N 3.396 121.655 118.700 -0.735 0.000 2.396 281 N HA -0.074 4.666 4.740 0.000 0.000 0.180 281 N C 0.969 176.329 175.510 -0.251 0.000 1.028 281 N CA 0.721 53.532 53.050 -0.398 0.000 0.893 281 N CB 0.247 38.753 38.487 0.031 0.000 0.967 281 N HN 0.332 nan 8.380 nan 0.000 0.440 282 N N -0.021 118.538 118.700 -0.235 0.000 2.251 282 N HA 0.023 4.763 4.740 0.000 0.000 0.181 282 N C 1.254 176.660 175.510 -0.173 0.000 1.019 282 N CA 1.083 54.043 53.050 -0.149 0.000 0.862 282 N CB -0.380 38.044 38.487 -0.104 0.000 0.992 282 N HN 0.256 nan 8.380 nan 0.000 0.429 283 A N 0.754 123.426 122.820 -0.246 0.000 2.167 283 A HA 0.023 4.343 4.320 0.000 0.000 0.214 283 A C 0.462 177.868 177.584 -0.296 0.000 1.151 283 A CA 0.323 52.220 52.037 -0.234 0.000 0.735 283 A CB -0.016 18.844 19.000 -0.233 0.000 0.802 283 A HN 0.029 nan 8.150 nan 0.000 0.467 284 K N 0.276 120.399 120.400 -0.461 0.000 3.148 284 K HA -0.124 4.196 4.320 0.000 0.000 0.267 284 K C -0.642 175.622 176.600 -0.560 0.000 0.996 284 K CA 1.076 57.058 56.287 -0.508 0.000 0.737 284 K CB -2.234 30.211 32.500 -0.091 0.000 1.308 284 K HN 0.520 nan 8.250 nan 0.000 0.470 285 S N -1.109 114.045 115.700 -0.909 0.000 2.588 285 S HA 0.594 5.064 4.470 0.000 0.000 0.275 285 S C -0.701 173.561 174.600 -0.563 0.000 1.130 285 S CA -0.931 56.990 58.200 -0.464 0.000 0.855 285 S CB 1.238 64.293 63.200 -0.241 0.000 1.116 285 S HN 0.304 nan 8.310 nan 0.000 0.472 286 W N 2.020 123.281 121.300 -0.065 0.000 2.351 286 W HA 0.585 5.245 4.660 0.000 0.000 0.311 286 W C -0.550 175.821 176.519 -0.248 0.000 1.168 286 W CA -0.478 56.816 57.345 -0.086 0.000 1.200 286 W CB 0.600 30.078 29.460 0.030 0.000 1.221 286 W HN 0.261 nan 8.180 nan 0.000 0.519 287 I N 4.309 124.684 120.570 -0.325 0.000 2.406 287 I HA 0.237 4.407 4.170 0.000 0.000 0.290 287 I C -1.030 174.844 176.117 -0.405 0.000 0.999 287 I CA -2.064 58.970 61.300 -0.443 0.000 1.124 287 I CB 0.680 38.126 38.000 -0.923 0.000 1.289 287 I HN 0.316 nan 8.210 nan 0.000 0.441 288 Y N 3.393 123.627 120.300 -0.109 0.000 2.334 288 Y HA 0.573 5.123 4.550 0.000 0.000 0.336 288 Y C 1.072 176.969 175.900 -0.004 0.000 0.960 288 Y CA -0.779 57.306 58.100 -0.025 0.000 1.164 288 Y CB 1.757 40.212 38.460 -0.008 0.000 1.155 288 Y HN 0.680 nan 8.280 nan 0.000 0.478 289 G N 2.471 111.374 108.800 0.172 0.000 2.378 289 G HA2 0.439 4.399 3.960 0.000 0.000 0.255 289 G HA3 0.439 4.399 3.960 0.000 0.000 0.255 289 G C -0.943 174.016 174.900 0.099 0.000 1.270 289 G CA -0.260 44.920 45.100 0.134 0.000 0.876 289 G HN 0.446 nan 8.290 nan 0.000 0.521 290 V N 1.809 121.758 119.914 0.057 0.000 2.487 290 V HA 0.588 4.708 4.120 0.000 0.000 0.298 290 V C -0.088 175.999 176.094 -0.012 0.000 1.028 290 V CA -0.726 61.578 62.300 0.008 0.000 0.860 290 V CB 1.914 33.731 31.823 -0.010 0.000 0.991 290 V HN 0.763 nan 8.190 nan 0.000 0.427 291 S N 2.851 118.507 115.700 -0.073 0.000 2.532 291 S HA 0.625 5.095 4.470 0.000 0.000 0.299 291 S C -0.950 173.577 174.600 -0.121 0.000 1.105 291 S CA -0.525 57.627 58.200 -0.080 0.000 1.018 291 S CB 1.677 64.783 63.200 -0.158 0.000 1.021 291 S HN 0.858 nan 8.310 nan 0.000 0.483 292 D N 2.044 122.500 120.400 0.093 0.000 2.823 292 D HA 0.176 4.816 4.640 0.000 0.000 0.255 292 D C -1.550 174.893 176.300 0.238 0.000 1.257 292 D CA -0.297 53.816 54.000 0.189 0.000 0.803 292 D CB 0.389 41.216 40.800 0.046 0.000 1.384 292 D HN 0.293 nan 8.370 nan 0.000 0.541 293 D N 1.663 122.300 120.400 0.395 0.000 2.317 293 D HA 0.338 4.978 4.640 0.000 0.000 0.252 293 D C 0.250 176.552 176.300 0.003 0.000 1.174 293 D CA 0.081 54.181 54.000 0.167 0.000 0.866 293 D CB 0.835 41.754 40.800 0.198 0.000 1.127 293 D HN 0.530 nan 8.370 nan 0.000 0.467 294 N N -0.724 117.999 118.700 0.038 0.000 2.710 294 N HA 0.543 5.283 4.740 0.000 0.000 0.257 294 N C -1.573 173.970 175.510 0.056 0.000 1.327 294 N CA -0.861 52.205 53.050 0.026 0.000 0.861 294 N CB 2.158 40.669 38.487 0.041 0.000 1.532 294 N HN 0.045 nan 8.380 nan 0.000 0.499 295 T N 0.431 115.011 114.554 0.043 0.000 3.071 295 T HA 0.522 4.872 4.350 0.000 0.000 0.311 295 T C -3.049 171.615 174.700 -0.059 0.000 1.042 295 T CA -1.265 60.834 62.100 -0.003 0.000 1.028 295 T CB 1.241 70.105 68.868 -0.008 0.000 1.068 295 T HN 0.428 nan 8.240 nan 0.000 0.451 296 P HA 0.487 nan 4.420 nan 0.000 0.268 296 P C -1.537 175.562 177.300 -0.335 0.000 1.205 296 P CA -0.226 62.671 63.100 -0.338 0.000 0.771 296 P CB 0.606 31.807 31.700 -0.832 0.000 0.858 297 A N 3.481 126.198 122.820 -0.173 0.000 2.427 297 A HA 0.494 4.814 4.320 0.000 0.000 0.298 297 A C -1.199 176.405 177.584 0.034 0.000 1.036 297 A CA -0.730 51.185 52.037 -0.202 0.000 0.701 297 A CB 0.813 19.454 19.000 -0.598 0.000 1.250 297 A HN 0.578 nan 8.150 nan 0.000 0.412 298 L N 3.225 124.416 121.223 -0.052 0.000 2.283 298 L HA 0.351 4.691 4.340 0.000 0.000 0.287 298 L C 1.135 177.874 176.870 -0.219 0.000 1.073 298 L CA 0.179 54.889 54.840 -0.217 0.000 0.822 298 L CB 1.193 43.099 42.059 -0.255 0.000 1.186 298 L HN 0.912 nan 8.230 nan 0.000 0.436 299 S N 2.020 117.617 115.700 -0.171 0.000 2.497 299 S HA 0.355 4.825 4.470 0.000 0.000 0.221 299 S C 0.644 175.279 174.600 0.058 0.000 1.037 299 S CA 0.135 58.302 58.200 -0.055 0.000 0.920 299 S CB 0.606 63.932 63.200 0.209 0.000 0.800 299 S HN 0.643 nan 8.310 nan 0.000 0.505 303 A N 0.623 123.450 122.820 0.011 0.000 2.251 303 A HA 0.582 4.902 4.320 0.000 0.000 0.209 303 A C 0.938 178.626 177.584 0.174 0.000 1.187 303 A CA 0.877 52.941 52.037 0.045 0.000 0.823 303 A CB -0.297 18.807 19.000 0.173 0.000 0.846 303 A HN 0.292 nan 8.150 nan 0.000 0.486 304 G N -2.106 106.874 108.800 0.301 0.000 2.569 304 G HA2 0.526 4.486 3.960 0.000 0.000 0.300 304 G HA3 0.526 4.486 3.960 0.000 0.000 0.300 304 G C -1.638 173.415 174.900 0.255 0.000 1.269 304 G CA -0.564 44.598 45.100 0.104 0.000 0.959 304 G HN 0.186 nan 8.290 nan 0.000 0.478 305 Y N 0.455 120.516 120.300 -0.399 0.000 2.399 305 Y HA 0.549 5.099 4.550 0.000 0.000 0.327 305 Y C -1.624 173.937 175.900 -0.565 0.000 1.111 305 Y CA -1.057 56.828 58.100 -0.360 0.000 1.047 305 Y CB 2.101 40.363 38.460 -0.329 0.000 1.259 305 Y HN 0.589 nan 8.280 nan 0.000 0.434 306 L N 7.400 128.210 121.223 -0.689 0.000 2.287 306 L HA 0.634 4.974 4.340 0.000 0.000 0.287 306 L C -1.325 175.389 176.870 -0.261 0.000 1.022 306 L CA -0.391 54.196 54.840 -0.422 0.000 0.814 306 L CB 0.841 42.504 42.059 -0.659 0.000 1.217 306 L HN 0.598 nan 8.230 nan 0.000 0.420 307 I N 5.195 125.716 120.570 -0.081 0.000 2.361 307 I HA 0.280 4.450 4.170 0.000 0.000 0.282 307 I C 0.063 176.098 176.117 -0.137 0.000 1.075 307 I CA -0.410 60.838 61.300 -0.086 0.000 1.205 307 I CB 0.558 38.493 38.000 -0.108 0.000 1.406 307 I HN 0.587 nan 8.210 nan 0.000 0.481 308 E N 5.095 125.225 120.200 -0.115 0.000 2.383 308 E HA 0.051 4.401 4.350 0.000 0.000 0.264 308 E C -0.261 176.272 176.600 -0.112 0.000 1.050 308 E CA -0.141 56.204 56.400 -0.091 0.000 0.896 308 E CB 0.517 30.180 29.700 -0.062 0.000 0.982 308 E HN 0.467 nan 8.360 nan 0.000 0.424 309 D N 0.677 121.019 120.400 -0.097 0.000 3.012 309 D HA -0.256 4.384 4.640 0.000 0.000 0.222 309 D C 0.861 177.075 176.300 -0.142 0.000 1.167 309 D CA 0.996 54.945 54.000 -0.085 0.000 0.854 309 D CB -1.403 39.370 40.800 -0.045 0.000 1.107 309 D HN 0.577 nan 8.370 nan 0.000 0.421 310 A N 0.338 122.983 122.820 -0.291 0.000 1.908 310 A HA 0.063 4.383 4.320 0.000 0.000 0.218 310 A C 2.319 179.758 177.584 -0.242 0.000 1.181 310 A CA 2.165 53.882 52.037 -0.533 0.000 0.627 310 A CB -0.517 17.773 19.000 -1.184 0.000 0.818 310 A HN 0.426 nan 8.150 nan 0.000 0.445 311 G N -1.214 107.505 108.800 -0.135 0.000 3.141 311 G HA2 0.399 4.359 3.960 0.000 0.000 0.218 311 G HA3 0.399 4.359 3.960 0.000 0.000 0.218 311 G C 0.396 175.318 174.900 0.037 0.000 1.170 311 G CA -0.380 44.722 45.100 0.005 0.000 0.769 311 G HN 0.366 nan 8.290 nan 0.000 0.546 312 L N 0.876 122.109 121.223 0.017 0.000 2.395 312 L HA 0.282 4.622 4.340 0.000 0.000 0.269 312 L C -1.960 174.942 176.870 0.055 0.000 1.133 312 L CA -1.954 52.906 54.840 0.033 0.000 0.812 312 L CB 1.243 43.313 42.059 0.018 0.000 1.125 312 L HN -0.100 nan 8.230 nan 0.000 0.452 313 P HA -0.046 nan 4.420 nan 0.000 0.266 313 P C -0.075 177.259 177.300 0.057 0.000 1.195 313 P CA 0.092 63.227 63.100 0.059 0.000 0.768 313 P CB 0.734 32.462 31.700 0.048 0.000 0.838 314 A N 2.403 125.262 122.820 0.064 0.000 2.067 314 A HA 0.290 4.611 4.320 0.000 0.000 0.219 314 A C 0.973 178.584 177.584 0.045 0.000 1.158 314 A CA 1.928 54.002 52.037 0.061 0.000 0.661 314 A CB -0.586 18.454 19.000 0.066 0.000 0.801 314 A HN 0.675 nan 8.150 nan 0.000 0.452 315 A N 0.000 122.843 122.820 0.039 0.000 2.254 315 A HA 0.000 4.320 4.320 0.000 0.000 0.244 315 A CA 0.000 52.055 52.037 0.030 0.000 0.836 315 A CB 0.000 19.016 19.000 0.026 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486