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 2e2l_1_A DATA FIRST_RESID 13 DATA SEQUENCE GFLVAAIQFP VPIVNSRKDI DHNIESIIRT LHATKAGYPG VELIIFPEYS DATA SEQUENCE TQGLNTAKWL SEEFLLDVPG KETELYAKAC KEAKVYGVFS IMERNPDSNK DATA SEQUENCE NPYNTAIIID PQGEIILKYR KLFPWNPIEP WYPGDLGMPV CEGPGGSKLA DATA SEQUENCE VCISHDGMIP ELAREAAYKG CNVYIRISGY STQVNDQWIL TNRSNAWHNL DATA SEQUENCE MYTVSVNLAG XXXXXYYFGE GQICNFDGTT LVQGHRNPWE IVTGEIYPKM DATA SEQUENCE ADNARLSWGL ENNIYNLGHR GYVAKPGGEH DAGLTYIKDL AAGKYKLPWE DATA SEQUENCE DHMKIKDGSI YGYPTTGGRF GK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 13 G C 0.000 174.898 174.900 -0.004 0.000 0.946 13 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 14 F N -1.257 118.509 119.950 -0.307 0.000 2.599 14 F HA 0.852 5.369 4.527 -0.017 0.000 0.311 14 F C -1.192 174.450 175.800 -0.263 0.000 1.076 14 F CA -1.528 56.336 58.000 -0.226 0.000 0.937 14 F CB 1.918 40.807 39.000 -0.185 0.000 1.282 14 F HN 0.546 nan 8.300 nan 0.000 0.460 15 L N 3.767 124.916 121.223 -0.123 0.000 2.292 15 L HA 0.725 5.055 4.340 -0.016 0.000 0.284 15 L C -1.009 175.791 176.870 -0.116 0.000 1.065 15 L CA -0.531 54.187 54.840 -0.203 0.000 0.806 15 L CB 1.312 43.322 42.059 -0.081 0.000 1.175 15 L HN 0.770 nan 8.230 nan 0.000 0.431 16 V N 5.217 124.978 119.914 -0.254 0.000 2.881 16 V HA 0.946 5.056 4.120 -0.016 0.000 0.316 16 V C -0.497 175.473 176.094 -0.206 0.000 1.070 16 V CA -0.002 62.206 62.300 -0.153 0.000 0.976 16 V CB 1.802 33.511 31.823 -0.190 0.000 1.038 16 V HN 1.061 nan 8.190 nan 0.000 0.446 17 A N 4.505 127.212 122.820 -0.188 0.000 2.414 17 A HA 0.899 5.210 4.320 -0.016 0.000 0.286 17 A C -0.595 176.854 177.584 -0.226 0.000 1.073 17 A CA -0.021 51.865 52.037 -0.251 0.000 0.727 17 A CB 1.385 20.206 19.000 -0.299 0.000 1.215 17 A HN 1.756 nan 8.150 nan 0.000 0.430 18 A N 2.794 125.499 122.820 -0.191 0.000 2.287 18 A HA 0.716 5.026 4.320 -0.016 0.000 0.317 18 A C -0.651 176.844 177.584 -0.148 0.000 1.220 18 A CA -0.360 51.571 52.037 -0.177 0.000 0.835 18 A CB 0.087 19.031 19.000 -0.094 0.000 1.180 18 A HN 0.726 nan 8.150 nan 0.000 0.500 19 I N 1.754 122.190 120.570 -0.224 0.000 2.325 19 I HA 0.142 4.303 4.170 -0.016 0.000 0.291 19 I C 0.663 176.773 176.117 -0.011 0.000 1.019 19 I CA 0.295 61.534 61.300 -0.103 0.000 1.302 19 I CB 1.400 39.311 38.000 -0.147 0.000 1.401 19 I HN 0.638 nan 8.210 nan 0.000 0.485 20 Q N 5.752 125.562 119.800 0.017 0.000 2.815 20 Q HA 0.145 4.475 4.340 -0.016 0.000 0.235 20 Q C -0.540 175.403 176.000 -0.096 0.000 1.354 20 Q CA -0.238 55.559 55.803 -0.010 0.000 0.953 20 Q CB -0.083 28.651 28.738 -0.006 0.000 1.613 20 Q HN 0.501 nan 8.270 nan 0.000 0.572 21 F N 4.097 123.926 119.950 -0.202 0.000 2.518 21 F HA 0.176 4.693 4.527 -0.017 0.000 0.359 21 F C -2.024 173.506 175.800 -0.450 0.000 1.118 21 F CA -2.190 55.599 58.000 -0.352 0.000 1.287 21 F CB 0.813 39.779 39.000 -0.057 0.000 1.132 21 F HN 0.258 nan 8.300 nan 0.000 0.587 22 P HA 0.140 nan 4.420 nan 0.000 0.294 22 P C -0.847 175.934 177.300 -0.865 0.000 1.389 22 P CA -0.231 62.248 63.100 -1.035 0.000 0.875 22 P CB 1.508 32.428 31.700 -1.300 0.000 1.018 23 V N 7.210 126.993 119.914 -0.218 0.000 2.508 23 V HA 0.235 4.346 4.120 -0.016 0.000 0.281 23 V C -1.949 174.096 176.094 -0.082 0.000 1.041 23 V CA -1.961 60.353 62.300 0.023 0.000 1.016 23 V CB 0.595 32.546 31.823 0.213 0.000 0.984 23 V HN 0.453 nan 8.190 nan 0.000 0.478 24 P HA 0.297 nan 4.420 nan 0.000 0.293 24 P C -0.375 177.047 177.300 0.205 0.000 1.298 24 P CA -0.475 62.699 63.100 0.124 0.000 0.757 24 P CB 0.466 32.200 31.700 0.056 0.000 1.262 25 I N -0.633 120.060 120.570 0.206 0.000 2.618 25 I HA 0.061 4.221 4.170 -0.016 0.000 0.284 25 I C -0.131 176.058 176.117 0.121 0.000 1.146 25 I CA 0.042 61.425 61.300 0.138 0.000 1.425 25 I CB 0.030 38.089 38.000 0.099 0.000 1.383 25 I HN -0.096 nan 8.210 nan 0.000 0.562 26 V N 6.818 126.826 119.914 0.157 0.000 2.357 26 V HA 0.265 4.375 4.120 -0.016 0.000 0.284 26 V C 0.446 176.719 176.094 0.299 0.000 1.018 26 V CA -0.506 61.903 62.300 0.181 0.000 0.841 26 V CB 1.110 33.057 31.823 0.207 0.000 0.991 26 V HN 0.732 nan 8.190 nan 0.000 0.437 27 N N 2.127 120.966 118.700 0.232 0.000 2.257 27 N HA 0.128 4.859 4.740 -0.016 0.000 0.200 27 N C 0.438 176.166 175.510 0.363 0.000 1.163 27 N CA 0.451 53.679 53.050 0.297 0.000 0.891 27 N CB 1.313 39.889 38.487 0.148 0.000 1.067 27 N HN 0.773 nan 8.380 nan 0.000 0.497 28 S N -0.934 114.855 115.700 0.150 0.000 2.643 28 S HA 0.383 4.843 4.470 -0.016 0.000 0.270 28 S C 0.590 175.052 174.600 -0.230 0.000 1.166 28 S CA -0.715 57.509 58.200 0.040 0.000 0.815 28 S CB 2.576 65.819 63.200 0.072 0.000 1.139 28 S HN -0.034 nan 8.310 nan 0.000 0.472 29 R N 1.594 121.992 120.500 -0.170 0.000 2.117 29 R HA -0.041 4.290 4.340 -0.016 0.000 0.243 29 R C 1.942 178.184 176.300 -0.097 0.000 1.143 29 R CA 2.404 58.404 56.100 -0.165 0.000 0.968 29 R CB -0.870 29.387 30.300 -0.071 0.000 0.863 29 R HN 0.751 nan 8.270 nan 0.000 0.444 30 K N -0.141 120.233 120.400 -0.043 0.000 2.089 30 K HA -0.205 4.105 4.320 -0.016 0.000 0.210 30 K C 1.136 177.746 176.600 0.017 0.000 1.048 30 K CA 2.160 58.446 56.287 -0.002 0.000 0.926 30 K CB -0.208 32.300 32.500 0.013 0.000 0.714 30 K HN 0.306 nan 8.250 nan 0.000 0.448 31 D N 0.371 120.760 120.400 -0.018 0.000 2.183 31 D HA -0.093 4.537 4.640 -0.016 0.000 0.203 31 D C 1.943 178.261 176.300 0.031 0.000 0.969 31 D CA 0.913 54.914 54.000 0.002 0.000 0.842 31 D CB -0.049 40.740 40.800 -0.020 0.000 0.957 31 D HN 0.322 nan 8.370 nan 0.000 0.484 32 I N 1.351 121.883 120.570 -0.062 0.000 2.179 32 I HA -0.236 3.924 4.170 -0.016 0.000 0.242 32 I C 1.828 177.938 176.117 -0.011 0.000 1.088 32 I CA 1.057 62.322 61.300 -0.059 0.000 1.357 32 I CB -0.138 37.767 38.000 -0.157 0.000 1.051 32 I HN -0.146 nan 8.210 nan 0.000 0.409 33 D N -0.288 120.101 120.400 -0.018 0.000 2.144 33 D HA -0.232 4.399 4.640 -0.016 0.000 0.199 33 D C 2.031 178.347 176.300 0.027 0.000 0.984 33 D CA 1.204 55.191 54.000 -0.022 0.000 0.834 33 D CB -0.525 40.260 40.800 -0.024 0.000 0.955 33 D HN 0.418 nan 8.370 nan 0.000 0.465 34 H N 1.266 120.335 119.070 -0.002 0.000 2.353 34 H HA -0.070 4.477 4.556 -0.016 0.000 0.300 34 H C 1.506 176.882 175.328 0.080 0.000 1.090 34 H CA 1.193 57.263 56.048 0.037 0.000 1.327 34 H CB 0.310 30.099 29.762 0.045 0.000 1.383 34 H HN 0.058 nan 8.280 nan 0.000 0.508 35 N N 0.685 119.530 118.700 0.243 0.000 2.142 35 N HA -0.096 4.634 4.740 -0.016 0.000 0.186 35 N C 2.369 177.951 175.510 0.120 0.000 1.023 35 N CA 0.926 54.126 53.050 0.250 0.000 0.852 35 N CB -0.280 38.346 38.487 0.231 0.000 0.998 35 N HN 0.404 nan 8.380 nan 0.000 0.424 36 I N 1.777 122.360 120.570 0.021 0.000 2.163 36 I HA -0.235 3.926 4.170 -0.016 0.000 0.243 36 I C 2.108 178.188 176.117 -0.062 0.000 1.085 36 I CA 1.227 62.480 61.300 -0.078 0.000 1.347 36 I CB -0.148 37.704 38.000 -0.246 0.000 1.044 36 I HN 0.050 nan 8.210 nan 0.000 0.408 37 E N 0.067 120.232 120.200 -0.058 0.000 2.150 37 E HA -0.178 4.162 4.350 -0.016 0.000 0.193 37 E C 2.272 178.886 176.600 0.024 0.000 0.985 37 E CA 1.227 57.602 56.400 -0.042 0.000 0.814 37 E CB -0.353 29.301 29.700 -0.077 0.000 0.752 37 E HN 0.369 nan 8.360 nan 0.000 0.466 38 S N 0.649 116.389 115.700 0.067 0.000 2.368 38 S HA -0.110 4.350 4.470 -0.016 0.000 0.225 38 S C 2.094 176.901 174.600 0.345 0.000 1.030 38 S CA 0.739 59.082 58.200 0.238 0.000 0.999 38 S CB -0.153 63.286 63.200 0.398 0.000 0.844 38 S HN 0.158 nan 8.310 nan 0.000 0.459 39 I N 1.043 121.708 120.570 0.159 0.000 2.179 39 I HA -0.164 3.997 4.170 -0.016 0.000 0.242 39 I C 2.174 178.264 176.117 -0.045 0.000 1.088 39 I CA 1.242 62.436 61.300 -0.176 0.000 1.357 39 I CB -0.361 37.246 38.000 -0.656 0.000 1.051 39 I HN 0.325 nan 8.210 nan 0.000 0.409 40 I N 0.153 120.736 120.570 0.021 0.000 2.163 40 I HA -0.332 3.829 4.170 -0.016 0.000 0.243 40 I C 2.803 178.981 176.117 0.100 0.000 1.085 40 I CA 1.354 62.672 61.300 0.030 0.000 1.347 40 I CB -0.462 37.557 38.000 0.033 0.000 1.044 40 I HN 0.184 nan 8.210 nan 0.000 0.408 41 R N 0.447 121.049 120.500 0.171 0.000 2.083 41 R HA -0.178 4.152 4.340 -0.016 0.000 0.237 41 R C 2.309 178.750 176.300 0.234 0.000 1.137 41 R CA 2.297 58.520 56.100 0.205 0.000 0.951 41 R CB -0.391 29.992 30.300 0.139 0.000 0.851 41 R HN 0.327 nan 8.270 nan 0.000 0.434 42 T N 1.707 116.453 114.554 0.319 0.000 2.746 42 T HA -0.161 4.179 4.350 -0.016 0.000 0.267 42 T C 1.746 176.681 174.700 0.391 0.000 1.039 42 T CA 1.181 63.534 62.100 0.420 0.000 1.142 42 T CB -0.231 69.103 68.868 0.777 0.000 0.866 42 T HN 0.148 nan 8.240 nan 0.000 0.444 43 L N 0.732 122.201 121.223 0.409 0.000 2.012 43 L HA -0.170 4.160 4.340 -0.016 0.000 0.210 43 L C 2.534 179.482 176.870 0.130 0.000 1.073 43 L CA 1.856 56.863 54.840 0.278 0.000 0.748 43 L CB -0.496 41.674 42.059 0.186 0.000 0.891 43 L HN 0.318 nan 8.230 nan 0.000 0.431 44 H N -0.756 118.429 119.070 0.192 0.000 2.357 44 H HA 0.009 4.554 4.556 -0.018 0.000 0.301 44 H C 2.154 177.549 175.328 0.112 0.000 1.082 44 H CA 1.335 57.459 56.048 0.128 0.000 1.342 44 H CB -0.438 29.380 29.762 0.093 0.000 1.389 44 H HN 0.517 nan 8.280 nan 0.000 0.511 45 A N 0.456 123.417 122.820 0.234 0.000 1.930 45 A HA -0.125 4.186 4.320 -0.016 0.000 0.217 45 A C 2.577 180.253 177.584 0.152 0.000 1.175 45 A CA 1.861 53.988 52.037 0.150 0.000 0.627 45 A CB -0.738 18.325 19.000 0.105 0.000 0.815 45 A HN 0.391 nan 8.150 nan 0.000 0.443 46 T N -0.110 114.561 114.554 0.195 0.000 2.746 46 T HA -0.129 4.211 4.350 -0.016 0.000 0.267 46 T C 2.025 176.876 174.700 0.252 0.000 1.039 46 T CA 1.773 64.019 62.100 0.243 0.000 1.142 46 T CB -0.159 68.823 68.868 0.190 0.000 0.866 46 T HN 0.502 nan 8.240 nan 0.000 0.444 47 K N 1.957 122.471 120.400 0.191 0.000 2.097 47 K HA 0.122 4.432 4.320 -0.016 0.000 0.206 47 K C 2.235 178.917 176.600 0.136 0.000 1.049 47 K CA 1.376 57.763 56.287 0.167 0.000 0.933 47 K CB -0.756 31.839 32.500 0.158 0.000 0.717 47 K HN 0.255 nan 8.250 nan 0.000 0.442 48 A N -0.113 122.777 122.820 0.117 0.000 1.898 48 A HA 0.014 4.324 4.320 -0.016 0.000 0.216 48 A C 2.404 179.996 177.584 0.013 0.000 1.181 48 A CA 1.765 53.840 52.037 0.063 0.000 0.620 48 A CB -1.203 17.830 19.000 0.055 0.000 0.819 48 A HN 0.476 nan 8.150 nan 0.000 0.442 49 G N -1.998 106.799 108.800 -0.003 0.000 2.403 49 G HA2 0.069 4.020 3.960 -0.016 0.000 0.216 49 G HA3 0.069 4.020 3.960 -0.016 0.000 0.216 49 G C 0.307 174.998 174.900 -0.348 0.000 1.154 49 G CA 0.520 45.509 45.100 -0.185 0.000 0.784 49 G HN 0.479 nan 8.290 nan 0.000 0.538 50 Y N 1.098 121.417 120.300 0.031 0.000 2.842 50 Y HA 0.320 4.868 4.550 -0.002 0.000 0.334 50 Y C -1.449 174.470 175.900 0.032 0.000 1.019 50 Y CA -2.431 55.684 58.100 0.026 0.000 1.258 50 Y CB 2.051 40.523 38.460 0.020 0.000 1.106 50 Y HN 0.025 nan 8.280 nan 0.000 0.545 51 P HA -0.137 nan 4.420 nan 0.000 0.218 51 P C 1.292 178.651 177.300 0.098 0.000 1.148 51 P CA 1.521 64.675 63.100 0.089 0.000 0.822 51 P CB 0.400 32.132 31.700 0.053 0.000 0.784 52 G N -0.208 108.656 108.800 0.107 0.000 3.284 52 G HA2 0.130 4.080 3.960 -0.016 0.000 0.236 52 G HA3 0.130 4.080 3.960 -0.016 0.000 0.236 52 G C 0.165 175.123 174.900 0.096 0.000 1.158 52 G CA -0.103 45.052 45.100 0.091 0.000 0.774 52 G HN 0.238 nan 8.290 nan 0.000 0.545 53 V N 0.431 120.413 119.914 0.112 0.000 2.572 53 V HA 0.230 4.340 4.120 -0.016 0.000 0.291 53 V C 0.679 176.839 176.094 0.110 0.000 1.039 53 V CA 0.270 62.626 62.300 0.093 0.000 1.055 53 V CB 1.233 33.101 31.823 0.075 0.000 0.969 53 V HN 0.522 nan 8.190 nan 0.000 0.482 54 E N 4.590 124.874 120.200 0.140 0.000 2.453 54 E HA 0.206 4.546 4.350 -0.016 0.000 0.211 54 E C -0.650 176.046 176.600 0.160 0.000 0.897 54 E CA -0.200 56.293 56.400 0.156 0.000 1.063 54 E CB 1.130 30.908 29.700 0.129 0.000 1.080 54 E HN 0.438 nan 8.360 nan 0.000 0.512 55 L N 1.710 123.009 121.223 0.128 0.000 2.404 55 L HA 0.460 4.790 4.340 -0.016 0.000 0.272 55 L C -1.498 175.367 176.870 -0.009 0.000 0.980 55 L CA -0.484 54.396 54.840 0.068 0.000 0.836 55 L CB 1.322 43.428 42.059 0.077 0.000 1.238 55 L HN -0.106 nan 8.230 nan 0.000 0.408 56 I N 6.245 126.779 120.570 -0.059 0.000 2.406 56 I HA 0.468 4.628 4.170 -0.016 0.000 0.290 56 I C -0.659 175.286 176.117 -0.287 0.000 0.999 56 I CA -0.447 60.752 61.300 -0.167 0.000 1.124 56 I CB 1.754 39.694 38.000 -0.101 0.000 1.289 56 I HN 0.482 nan 8.210 nan 0.000 0.441 57 I N 5.993 126.333 120.570 -0.383 0.000 2.406 57 I HA 0.420 4.581 4.170 -0.016 0.000 0.290 57 I C -0.893 174.918 176.117 -0.510 0.000 0.999 57 I CA -0.403 60.686 61.300 -0.352 0.000 1.124 57 I CB 1.502 39.375 38.000 -0.212 0.000 1.289 57 I HN 0.313 nan 8.210 nan 0.000 0.441 58 F N 6.374 126.162 119.950 -0.269 0.000 2.492 58 F HA 0.557 5.074 4.527 -0.017 0.000 0.327 58 F C -2.167 173.540 175.800 -0.155 0.000 1.079 58 F CA -2.232 55.640 58.000 -0.212 0.000 0.967 58 F CB 1.273 40.089 39.000 -0.306 0.000 1.169 58 F HN 0.198 nan 8.300 nan 0.000 0.472 59 P HA 0.051 nan 4.420 nan 0.000 0.274 59 P C -0.751 176.568 177.300 0.032 0.000 1.256 59 P CA -0.619 62.514 63.100 0.056 0.000 0.795 59 P CB 0.507 32.258 31.700 0.084 0.000 1.038 60 E N 0.366 120.568 120.200 0.002 0.000 2.414 60 E HA -0.089 4.252 4.350 -0.016 0.000 0.263 60 E C -0.457 176.148 176.600 0.008 0.000 1.000 60 E CA 0.098 56.429 56.400 -0.115 0.000 0.914 60 E CB -0.170 29.420 29.700 -0.184 0.000 0.948 60 E HN 0.395 nan 8.360 nan 0.000 0.444 61 Y N 0.651 120.993 120.300 0.070 0.000 4.841 61 Y HA -0.318 4.222 4.550 -0.017 0.000 0.242 61 Y C 1.653 177.620 175.900 0.112 0.000 1.002 61 Y CA 0.971 59.141 58.100 0.117 0.000 2.011 61 Y CB -2.497 36.066 38.460 0.171 0.000 1.554 61 Y HN 0.596 nan 8.280 nan 0.000 0.618 62 S N -2.658 113.134 115.700 0.154 0.000 2.423 62 S HA -0.151 4.309 4.470 -0.016 0.000 0.231 62 S C 1.739 176.359 174.600 0.033 0.000 1.014 62 S CA 1.472 59.705 58.200 0.056 0.000 0.965 62 S CB -0.302 62.736 63.200 -0.270 0.000 0.785 62 S HN 0.539 nan 8.310 nan 0.000 0.495 63 T N 1.688 116.277 114.554 0.057 0.000 2.937 63 T HA 0.088 4.428 4.350 -0.016 0.000 0.260 63 T C 1.659 176.434 174.700 0.123 0.000 1.051 63 T CA 1.150 63.301 62.100 0.085 0.000 1.141 63 T CB -0.148 68.781 68.868 0.103 0.000 0.879 63 T HN 0.484 nan 8.240 nan 0.000 0.459 64 Q N -0.625 119.294 119.800 0.198 0.000 2.211 64 Q HA 0.434 4.764 4.340 -0.016 0.000 0.242 64 Q C 1.015 177.217 176.000 0.337 0.000 0.825 64 Q CA 0.136 56.081 55.803 0.236 0.000 0.951 64 Q CB 1.393 30.306 28.738 0.292 0.000 1.130 64 Q HN 0.502 nan 8.270 nan 0.000 0.496 65 G N 1.017 110.025 108.800 0.348 0.000 2.698 65 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.233 65 G HA3 -0.260 3.690 3.960 -0.016 0.000 0.233 65 G C -0.621 174.419 174.900 0.234 0.000 1.352 65 G CA -0.410 44.858 45.100 0.281 0.000 0.879 65 G HN 0.132 nan 8.290 nan 0.000 0.567 66 L N 0.570 121.810 121.223 0.028 0.000 2.913 66 L HA 0.387 4.717 4.340 -0.016 0.000 0.283 66 L C 0.353 177.017 176.870 -0.344 0.000 1.336 66 L CA -0.440 54.265 54.840 -0.226 0.000 0.815 66 L CB 1.087 42.888 42.059 -0.431 0.000 1.188 66 L HN 0.527 nan 8.230 nan 0.000 0.551 67 N N 0.901 119.512 118.700 -0.148 0.000 2.605 67 N HA 0.008 4.739 4.740 -0.016 0.000 0.258 67 N C 1.395 176.533 175.510 -0.619 0.000 1.156 67 N CA 0.392 53.295 53.050 -0.245 0.000 1.008 67 N CB 0.920 39.404 38.487 -0.005 0.000 1.354 67 N HN 0.496 nan 8.380 nan 0.000 0.509 68 T N -0.318 113.666 114.554 -0.949 0.000 2.929 68 T HA -0.111 4.229 4.350 -0.016 0.000 0.271 68 T C 1.642 175.996 174.700 -0.577 0.000 1.085 68 T CA 1.059 62.344 62.100 -1.358 0.000 1.125 68 T CB -0.024 68.322 68.868 -0.869 0.000 0.874 68 T HN 0.318 nan 8.240 nan 0.000 0.494 69 A N 1.317 123.916 122.820 -0.367 0.000 2.016 69 A HA 0.124 4.434 4.320 -0.016 0.000 0.217 69 A C 2.349 179.828 177.584 -0.175 0.000 1.162 69 A CA 0.681 52.599 52.037 -0.199 0.000 0.662 69 A CB -0.080 18.821 19.000 -0.165 0.000 0.812 69 A HN 0.384 nan 8.150 nan 0.000 0.450 70 K N -1.391 118.820 120.400 -0.316 0.000 2.425 70 K HA 0.029 4.340 4.320 -0.016 0.000 0.201 70 K C 1.422 177.760 176.600 -0.436 0.000 1.128 70 K CA 0.451 56.413 56.287 -0.542 0.000 1.000 70 K CB -0.033 31.778 32.500 -1.148 0.000 0.961 70 K HN 0.803 nan 8.250 nan 0.000 0.555 71 W N 1.297 122.414 121.300 -0.305 0.000 2.611 71 W HA 0.028 4.678 4.660 -0.017 0.000 0.251 71 W C 0.866 177.500 176.519 0.192 0.000 1.265 71 W CA 0.139 57.529 57.345 0.076 0.000 1.295 71 W CB -1.248 28.390 29.460 0.296 0.000 1.129 71 W HN -0.119 nan 8.180 nan 0.000 0.630 72 L N 1.745 123.175 121.223 0.346 0.000 2.529 72 L HA 0.084 4.414 4.340 -0.016 0.000 0.223 72 L C 1.616 178.562 176.870 0.127 0.000 1.113 72 L CA 0.478 55.396 54.840 0.131 0.000 0.861 72 L CB -0.529 41.565 42.059 0.058 0.000 1.012 72 L HN -0.083 nan 8.230 nan 0.000 0.461 73 S N -1.035 114.745 115.700 0.132 0.000 2.593 73 S HA 0.054 4.514 4.470 -0.016 0.000 0.269 73 S C 1.075 175.786 174.600 0.184 0.000 1.334 73 S CA -0.653 57.620 58.200 0.122 0.000 1.015 73 S CB 1.070 64.318 63.200 0.079 0.000 0.912 73 S HN 0.087 nan 8.310 nan 0.000 0.541 74 E N 0.948 121.234 120.200 0.144 0.000 2.153 74 E HA -0.175 4.166 4.350 -0.016 0.000 0.194 74 E C 1.762 178.464 176.600 0.171 0.000 0.988 74 E CA 1.128 57.607 56.400 0.132 0.000 0.811 74 E CB -0.288 29.463 29.700 0.085 0.000 0.746 74 E HN 0.928 nan 8.360 nan 0.000 0.466 75 E N -0.447 119.892 120.200 0.232 0.000 2.153 75 E HA -0.148 4.192 4.350 -0.016 0.000 0.194 75 E C 0.965 177.728 176.600 0.272 0.000 0.988 75 E CA 0.619 57.168 56.400 0.248 0.000 0.811 75 E CB 0.026 29.914 29.700 0.314 0.000 0.746 75 E HN 0.133 nan 8.360 nan 0.000 0.466 76 F N 0.320 120.342 119.950 0.120 0.000 2.765 76 F HA 0.266 4.783 4.527 -0.016 0.000 0.302 76 F C 0.378 176.268 175.800 0.150 0.000 1.111 76 F CA 0.234 58.328 58.000 0.158 0.000 1.359 76 F CB 0.380 39.520 39.000 0.233 0.000 1.097 76 F HN -0.117 nan 8.300 nan 0.000 0.577 77 L N 0.575 121.946 121.223 0.246 0.000 2.334 77 L HA 0.585 4.915 4.340 -0.016 0.000 0.273 77 L C -0.467 176.450 176.870 0.078 0.000 1.013 77 L CA -0.728 54.206 54.840 0.156 0.000 0.816 77 L CB 2.118 44.261 42.059 0.141 0.000 1.278 77 L HN -0.187 nan 8.230 nan 0.000 0.431 78 L N 0.264 121.514 121.223 0.045 0.000 2.257 78 L HA 0.608 4.938 4.340 -0.016 0.000 0.257 78 L C -1.097 175.778 176.870 0.008 0.000 1.033 78 L CA -1.029 53.819 54.840 0.013 0.000 0.835 78 L CB 2.085 44.140 42.059 -0.006 0.000 1.398 78 L HN 0.457 nan 8.230 nan 0.000 0.429 79 D N 0.400 120.798 120.400 -0.004 0.000 2.228 79 D HA 0.491 5.121 4.640 -0.016 0.000 0.247 79 D C -0.961 175.335 176.300 -0.007 0.000 0.995 79 D CA -0.233 53.765 54.000 -0.002 0.000 0.903 79 D CB 2.960 43.756 40.800 -0.006 0.000 1.205 79 D HN 0.022 nan 8.370 nan 0.000 0.459 80 V N 3.356 123.269 119.914 -0.002 0.000 2.349 80 V HA 0.293 4.404 4.120 -0.016 0.000 0.284 80 V C -2.013 174.077 176.094 -0.005 0.000 1.014 80 V CA -1.230 61.068 62.300 -0.003 0.000 0.826 80 V CB 1.406 33.229 31.823 0.000 0.000 1.009 80 V HN 0.433 nan 8.190 nan 0.000 0.431 81 P HA 0.744 nan 4.420 nan 0.000 0.278 81 P C -0.086 177.200 177.300 -0.024 0.000 1.266 81 P CA -0.092 63.000 63.100 -0.014 0.000 0.807 81 P CB 2.101 33.793 31.700 -0.014 0.000 1.094 82 G N -0.217 108.560 108.800 -0.039 0.000 2.682 82 G HA2 0.357 4.308 3.960 -0.016 0.000 0.303 82 G HA3 0.357 4.308 3.960 -0.016 0.000 0.303 82 G C 0.225 175.079 174.900 -0.076 0.000 1.341 82 G CA -0.535 44.535 45.100 -0.050 0.000 0.784 82 G HN 0.473 nan 8.290 nan 0.000 0.497 83 K N -0.462 119.888 120.400 -0.084 0.000 2.283 83 K HA 0.087 4.397 4.320 -0.016 0.000 0.202 83 K C 1.472 177.971 176.600 -0.168 0.000 1.048 83 K CA 1.817 58.040 56.287 -0.105 0.000 0.948 83 K CB 0.153 32.601 32.500 -0.086 0.000 0.742 83 K HN 0.313 nan 8.250 nan 0.000 0.458 84 E N 1.238 121.321 120.200 -0.196 0.000 2.051 84 E HA -0.116 4.224 4.350 -0.016 0.000 0.189 84 E C 2.156 178.482 176.600 -0.457 0.000 0.979 84 E CA 1.950 58.149 56.400 -0.335 0.000 0.803 84 E CB -0.420 29.115 29.700 -0.275 0.000 0.761 84 E HN 0.580 nan 8.360 nan 0.000 0.451 85 T N -0.445 113.967 114.554 -0.236 0.000 2.833 85 T HA -0.132 4.208 4.350 -0.016 0.000 0.269 85 T C 1.634 176.252 174.700 -0.137 0.000 1.054 85 T CA 0.964 62.990 62.100 -0.123 0.000 1.135 85 T CB -0.112 68.741 68.868 -0.024 0.000 0.869 85 T HN -0.073 nan 8.240 nan 0.000 0.466 86 E N 1.212 121.324 120.200 -0.147 0.000 2.150 86 E HA 0.049 4.389 4.350 -0.016 0.000 0.193 86 E C 2.259 178.773 176.600 -0.143 0.000 0.985 86 E CA 0.650 56.982 56.400 -0.113 0.000 0.814 86 E CB -0.360 29.285 29.700 -0.092 0.000 0.752 86 E HN 0.560 nan 8.360 nan 0.000 0.466 87 L N -0.126 120.951 121.223 -0.243 0.000 2.046 87 L HA -0.204 4.126 4.340 -0.016 0.000 0.208 87 L C 2.460 179.186 176.870 -0.241 0.000 1.077 87 L CA 1.075 55.758 54.840 -0.262 0.000 0.747 87 L CB -0.547 41.292 42.059 -0.367 0.000 0.896 87 L HN 0.113 nan 8.230 nan 0.000 0.432 88 Y N 0.026 120.119 120.300 -0.345 0.000 2.145 88 Y HA -0.213 4.327 4.550 -0.017 0.000 0.286 88 Y C 2.658 178.402 175.900 -0.260 0.000 1.145 88 Y CA 0.690 58.465 58.100 -0.542 0.000 1.148 88 Y CB -1.203 36.595 38.460 -1.105 0.000 0.981 88 Y HN 0.119 nan 8.280 nan 0.000 0.507 89 A N 0.211 123.025 122.820 -0.009 0.000 1.883 89 A HA -0.271 4.039 4.320 -0.016 0.000 0.217 89 A C 2.353 179.947 177.584 0.016 0.000 1.186 89 A CA 2.134 54.182 52.037 0.018 0.000 0.624 89 A CB -0.767 18.231 19.000 -0.003 0.000 0.822 89 A HN 0.438 nan 8.150 nan 0.000 0.444 90 K N -0.343 120.055 120.400 -0.004 0.000 2.032 90 K HA -0.122 4.188 4.320 -0.016 0.000 0.209 90 K C 2.166 178.803 176.600 0.062 0.000 1.048 90 K CA 1.390 57.687 56.287 0.015 0.000 0.927 90 K CB -0.385 32.113 32.500 -0.003 0.000 0.712 90 K HN 0.352 nan 8.250 nan 0.000 0.441 91 A N 0.924 123.782 122.820 0.063 0.000 1.908 91 A HA -0.192 4.118 4.320 -0.016 0.000 0.218 91 A C 2.459 180.087 177.584 0.072 0.000 1.181 91 A CA 1.778 53.864 52.037 0.082 0.000 0.627 91 A CB -1.071 17.907 19.000 -0.036 0.000 0.818 91 A HN 0.599 nan 8.150 nan 0.000 0.445 92 C N -0.874 118.476 119.300 0.084 0.000 2.425 92 C HA -0.051 4.399 4.460 -0.016 0.000 0.277 92 C C 2.685 177.702 174.990 0.044 0.000 1.280 92 C CA 1.309 60.377 59.018 0.083 0.000 1.744 92 C CB -0.998 26.806 27.740 0.107 0.000 1.989 92 C HN 0.723 nan 8.230 nan 0.000 0.491 93 K N 0.962 121.385 120.400 0.039 0.000 2.057 93 K HA -0.158 4.152 4.320 -0.016 0.000 0.206 93 K C 1.895 178.524 176.600 0.047 0.000 1.050 93 K CA 1.468 57.767 56.287 0.020 0.000 0.935 93 K CB -0.127 32.380 32.500 0.011 0.000 0.715 93 K HN 0.549 nan 8.250 nan 0.000 0.439 94 E N -0.340 119.917 120.200 0.095 0.000 2.106 94 E HA -0.128 4.212 4.350 -0.016 0.000 0.192 94 E C 1.728 178.416 176.600 0.147 0.000 0.984 94 E CA 0.961 57.432 56.400 0.118 0.000 0.806 94 E CB 0.026 29.823 29.700 0.161 0.000 0.750 94 E HN 0.387 nan 8.360 nan 0.000 0.458 95 A N 0.863 123.798 122.820 0.192 0.000 2.132 95 A HA -0.039 4.272 4.320 -0.016 0.000 0.213 95 A C 0.376 178.020 177.584 0.100 0.000 1.154 95 A CA 0.146 52.292 52.037 0.182 0.000 0.753 95 A CB 0.116 19.224 19.000 0.180 0.000 0.826 95 A HN 0.007 nan 8.150 nan 0.000 0.469 96 K N -1.070 119.365 120.400 0.059 0.000 3.125 96 K HA -0.132 4.178 4.320 -0.016 0.000 0.268 96 K C -0.188 176.418 176.600 0.011 0.000 1.078 96 K CA 0.983 57.281 56.287 0.018 0.000 0.775 96 K CB -3.058 29.458 32.500 0.027 0.000 1.253 96 K HN 1.088 nan 8.250 nan 0.000 0.486 97 V N -3.718 116.198 119.914 0.004 0.000 3.074 97 V HA 0.642 4.752 4.120 -0.016 0.000 0.314 97 V C 0.031 176.099 176.094 -0.044 0.000 1.117 97 V CA -1.360 60.959 62.300 0.031 0.000 1.014 97 V CB 1.708 33.579 31.823 0.080 0.000 1.057 97 V HN 0.124 nan 8.190 nan 0.000 0.438 98 Y N 0.962 121.241 120.300 -0.035 0.000 2.359 98 Y HA 0.676 5.216 4.550 -0.017 0.000 0.334 98 Y C 1.070 176.918 175.900 -0.087 0.000 1.058 98 Y CA 0.806 58.869 58.100 -0.061 0.000 1.244 98 Y CB 1.483 39.873 38.460 -0.117 0.000 1.187 98 Y HN 1.026 nan 8.280 nan 0.000 0.510 99 G N 2.082 110.893 108.800 0.017 0.000 2.452 99 G HA2 0.578 4.529 3.960 -0.016 0.000 0.324 99 G HA3 0.578 4.529 3.960 -0.016 0.000 0.324 99 G C -1.699 172.868 174.900 -0.555 0.000 1.214 99 G CA -0.685 44.237 45.100 -0.296 0.000 0.947 99 G HN 0.445 nan 8.290 nan 0.000 0.478 100 V N 1.768 121.211 119.914 -0.785 0.000 2.409 100 V HA 0.624 4.735 4.120 -0.016 0.000 0.291 100 V C -0.960 174.666 176.094 -0.779 0.000 1.020 100 V CA -0.548 61.411 62.300 -0.567 0.000 0.848 100 V CB 0.695 32.353 31.823 -0.275 0.000 0.990 100 V HN 0.567 nan 8.190 nan 0.000 0.430 101 F N 1.637 121.504 119.950 -0.139 0.000 2.577 101 F HA 0.660 5.177 4.527 -0.018 0.000 0.318 101 F C 0.376 176.069 175.800 -0.178 0.000 1.065 101 F CA -0.752 57.079 58.000 -0.281 0.000 0.929 101 F CB 2.236 40.873 39.000 -0.606 0.000 1.237 101 F HN 0.374 nan 8.300 nan 0.000 0.468 102 S N 2.048 117.759 115.700 0.017 0.000 2.451 102 S HA 0.849 5.309 4.470 -0.016 0.000 0.301 102 S C -1.015 173.577 174.600 -0.013 0.000 1.116 102 S CA -0.285 57.892 58.200 -0.039 0.000 1.093 102 S CB 0.251 63.400 63.200 -0.086 0.000 1.017 102 S HN 0.504 nan 8.310 nan 0.000 0.482 103 I N 4.678 125.214 120.570 -0.055 0.000 2.548 103 I HA 0.291 4.451 4.170 -0.016 0.000 0.287 103 I C -0.743 175.291 176.117 -0.139 0.000 1.103 103 I CA -0.521 60.755 61.300 -0.040 0.000 1.049 103 I CB 2.044 40.051 38.000 0.011 0.000 1.232 103 I HN 0.479 nan 8.210 nan 0.000 0.429 104 M N 5.560 125.073 119.600 -0.145 0.000 2.220 104 M HA 0.218 4.688 4.480 -0.016 0.000 0.343 104 M C 0.036 176.272 176.300 -0.107 0.000 1.470 104 M CA 0.263 55.399 55.300 -0.273 0.000 1.161 104 M CB -0.090 32.365 32.600 -0.241 0.000 1.737 104 M HN 0.494 nan 8.290 nan 0.000 0.464 105 E N 3.459 123.601 120.200 -0.098 0.000 2.134 105 E HA 0.222 4.562 4.350 -0.016 0.000 0.278 105 E C -0.425 176.190 176.600 0.025 0.000 0.959 105 E CA -0.644 55.754 56.400 -0.004 0.000 0.783 105 E CB 1.352 31.068 29.700 0.026 0.000 1.095 105 E HN 0.527 nan 8.360 nan 0.000 0.399 106 R N 3.990 124.504 120.500 0.023 0.000 2.504 106 R HA -0.067 4.263 4.340 -0.016 0.000 0.291 106 R C 0.000 176.296 176.300 -0.008 0.000 0.974 106 R CA 0.052 56.155 56.100 0.006 0.000 1.077 106 R CB 0.295 30.602 30.300 0.013 0.000 0.926 106 R HN 0.474 nan 8.270 nan 0.000 0.407 107 N N 4.734 123.379 118.700 -0.091 0.000 2.470 107 N HA 0.043 4.773 4.740 -0.016 0.000 0.268 107 N C -1.823 173.642 175.510 -0.076 0.000 1.136 107 N CA -1.539 51.422 53.050 -0.149 0.000 0.961 107 N CB 1.498 39.750 38.487 -0.393 0.000 1.067 107 N HN 0.436 nan 8.380 nan 0.000 0.468 108 P HA -0.093 nan 4.420 nan 0.000 0.218 108 P C -0.185 177.085 177.300 -0.051 0.000 1.148 108 P CA 1.084 64.174 63.100 -0.016 0.000 0.822 108 P CB 0.163 31.872 31.700 0.014 0.000 0.784 109 D N -0.828 119.516 120.400 -0.093 0.000 2.336 109 D HA 0.034 4.664 4.640 -0.016 0.000 0.249 109 D C 1.083 177.298 176.300 -0.143 0.000 1.213 109 D CA 0.107 54.033 54.000 -0.123 0.000 0.870 109 D CB 0.694 41.390 40.800 -0.173 0.000 1.076 109 D HN -0.008 nan 8.370 nan 0.000 0.483 110 S N 3.181 118.824 115.700 -0.095 0.000 2.474 110 S HA -0.096 4.364 4.470 -0.016 0.000 0.235 110 S C 1.036 175.582 174.600 -0.090 0.000 0.997 110 S CA 0.332 58.483 58.200 -0.081 0.000 0.949 110 S CB 0.029 63.200 63.200 -0.048 0.000 0.766 110 S HN 0.436 nan 8.310 nan 0.000 0.517 111 N N 1.364 120.003 118.700 -0.100 0.000 2.268 111 N HA 0.243 4.973 4.740 -0.016 0.000 0.204 111 N C -0.519 174.909 175.510 -0.137 0.000 1.124 111 N CA 0.235 53.233 53.050 -0.086 0.000 0.838 111 N CB 0.361 38.817 38.487 -0.051 0.000 0.994 111 N HN 0.564 nan 8.380 nan 0.000 0.489 112 K N 0.656 120.912 120.400 -0.241 0.000 2.318 112 K HA 0.314 4.624 4.320 -0.016 0.000 0.249 112 K C -0.513 175.869 176.600 -0.363 0.000 0.942 112 K CA -0.803 55.247 56.287 -0.394 0.000 0.808 112 K CB 1.492 33.518 32.500 -0.790 0.000 1.189 112 K HN -0.150 nan 8.250 nan 0.000 0.428 113 N N 2.961 121.475 118.700 -0.310 0.000 2.416 113 N HA 0.086 4.817 4.740 -0.016 0.000 0.246 113 N C -2.396 172.938 175.510 -0.293 0.000 1.260 113 N CA -1.220 51.642 53.050 -0.314 0.000 0.897 113 N CB 0.079 38.338 38.487 -0.381 0.000 1.110 113 N HN 0.327 nan 8.380 nan 0.000 0.439 114 P HA -0.001 nan 4.420 nan 0.000 0.270 114 P C -0.778 176.494 177.300 -0.047 0.000 1.223 114 P CA 0.303 63.346 63.100 -0.094 0.000 0.785 114 P CB 0.263 32.025 31.700 0.102 0.000 0.923 115 Y N 0.208 120.504 120.300 -0.007 0.000 2.310 115 Y HA 0.193 4.733 4.550 -0.016 0.000 0.326 115 Y C 1.432 177.128 175.900 -0.341 0.000 1.151 115 Y CA -0.230 57.817 58.100 -0.088 0.000 1.195 115 Y CB 0.341 38.735 38.460 -0.110 0.000 1.210 115 Y HN 0.303 nan 8.280 nan 0.000 0.483 116 N N 2.230 120.751 118.700 -0.299 0.000 2.401 116 N HA 0.129 4.859 4.740 -0.016 0.000 0.255 116 N C -1.232 174.077 175.510 -0.335 0.000 1.110 116 N CA 0.183 52.856 53.050 -0.628 0.000 0.949 116 N CB 0.439 38.446 38.487 -0.800 0.000 1.110 116 N HN 0.657 nan 8.380 nan 0.000 0.490 117 T N 1.638 116.022 114.554 -0.283 0.000 2.863 117 T HA 0.708 5.049 4.350 -0.016 0.000 0.285 117 T C -0.560 174.078 174.700 -0.102 0.000 1.009 117 T CA -0.649 61.345 62.100 -0.177 0.000 0.989 117 T CB 1.640 70.434 68.868 -0.123 0.000 1.004 117 T HN 0.531 nan 8.240 nan 0.000 0.455 118 A N 2.904 125.714 122.820 -0.015 0.000 2.342 118 A HA 0.906 5.217 4.320 -0.016 0.000 0.323 118 A C -0.479 177.141 177.584 0.060 0.000 1.125 118 A CA -0.918 51.141 52.037 0.038 0.000 0.785 118 A CB 0.426 19.482 19.000 0.092 0.000 1.221 118 A HN 0.938 nan 8.150 nan 0.000 0.463 119 I N -0.653 119.954 120.570 0.063 0.000 2.647 119 I HA 0.713 4.873 4.170 -0.016 0.000 0.295 119 I C -1.075 175.089 176.117 0.079 0.000 1.078 119 I CA -0.856 60.494 61.300 0.082 0.000 1.048 119 I CB 1.991 40.054 38.000 0.106 0.000 1.239 119 I HN 0.440 nan 8.210 nan 0.000 0.421 120 I N 5.863 126.474 120.570 0.068 0.000 2.378 120 I HA 0.474 4.634 4.170 -0.016 0.000 0.291 120 I C -0.507 175.674 176.117 0.107 0.000 0.992 120 I CA -0.509 60.829 61.300 0.063 0.000 1.154 120 I CB 1.732 39.760 38.000 0.047 0.000 1.315 120 I HN 0.461 nan 8.210 nan 0.000 0.448 121 I N 5.377 126.026 120.570 0.133 0.000 2.441 121 I HA 0.255 4.415 4.170 -0.016 0.000 0.295 121 I C -0.251 175.861 176.117 -0.010 0.000 0.994 121 I CA -0.775 60.587 61.300 0.103 0.000 1.144 121 I CB 1.574 39.686 38.000 0.188 0.000 1.314 121 I HN 0.569 nan 8.210 nan 0.000 0.445 122 D N 6.426 126.737 120.400 -0.148 0.000 2.451 122 D HA 0.243 4.873 4.640 -0.016 0.000 0.259 122 D C -2.280 173.741 176.300 -0.465 0.000 1.201 122 D CA -2.250 51.407 54.000 -0.573 0.000 1.028 122 D CB 0.240 40.758 40.800 -0.469 0.000 1.095 122 D HN 0.143 nan 8.370 nan 0.000 0.539 123 P HA -0.028 nan 4.420 nan 0.000 0.234 123 P C 0.442 177.648 177.300 -0.157 0.000 1.167 123 P CA 1.027 63.954 63.100 -0.288 0.000 0.763 123 P CB 0.154 31.697 31.700 -0.261 0.000 0.835 124 Q N -1.476 118.230 119.800 -0.157 0.000 2.319 124 Q HA 0.353 4.683 4.340 -0.016 0.000 0.202 124 Q C 1.302 177.268 176.000 -0.057 0.000 0.896 124 Q CA 0.552 56.304 55.803 -0.085 0.000 0.942 124 Q CB -0.470 28.224 28.738 -0.073 0.000 1.083 124 Q HN 0.149 nan 8.270 nan 0.000 0.510 125 G N 0.145 108.910 108.800 -0.059 0.000 2.136 125 G HA2 -0.213 3.737 3.960 -0.016 0.000 0.242 125 G HA3 -0.213 3.737 3.960 -0.016 0.000 0.242 125 G C -0.395 174.495 174.900 -0.016 0.000 0.989 125 G CA -0.165 44.920 45.100 -0.023 0.000 0.682 125 G HN 0.173 nan 8.290 nan 0.000 0.522 126 E N -0.121 120.063 120.200 -0.027 0.000 2.166 126 E HA 0.476 4.816 4.350 -0.016 0.000 0.275 126 E C 0.673 177.278 176.600 0.008 0.000 0.941 126 E CA -0.904 55.490 56.400 -0.011 0.000 0.784 126 E CB 1.425 31.114 29.700 -0.017 0.000 1.115 126 E HN 0.367 nan 8.360 nan 0.000 0.399 127 I N 4.268 124.852 120.570 0.024 0.000 2.578 127 I HA -0.034 4.127 4.170 -0.016 0.000 0.286 127 I C 1.589 177.726 176.117 0.033 0.000 1.126 127 I CA 0.387 61.712 61.300 0.042 0.000 1.380 127 I CB 0.026 38.050 38.000 0.041 0.000 1.408 127 I HN 0.518 nan 8.210 nan 0.000 0.532 128 I N 4.293 124.890 120.570 0.045 0.000 4.057 128 I HA 0.383 4.543 4.170 -0.016 0.000 0.334 128 I C 0.096 176.238 176.117 0.041 0.000 1.308 128 I CA 0.145 61.471 61.300 0.043 0.000 1.125 128 I CB 0.516 38.553 38.000 0.061 0.000 1.034 128 I HN 0.405 nan 8.210 nan 0.000 0.401 129 L N 2.001 123.252 121.223 0.047 0.000 2.505 129 L HA 0.529 4.859 4.340 -0.016 0.000 0.266 129 L C -1.277 175.625 176.870 0.053 0.000 0.954 129 L CA -0.512 54.356 54.840 0.045 0.000 0.852 129 L CB 2.027 44.109 42.059 0.038 0.000 1.282 129 L HN 0.068 nan 8.230 nan 0.000 0.403 130 K N 4.091 124.522 120.400 0.052 0.000 2.535 130 K HA 0.346 4.656 4.320 -0.016 0.000 0.253 130 K C -2.176 174.465 176.600 0.069 0.000 0.953 130 K CA -0.537 55.775 56.287 0.041 0.000 0.863 130 K CB 1.388 33.888 32.500 -0.000 0.000 1.111 130 K HN 0.551 nan 8.250 nan 0.000 0.431 131 Y N 3.461 123.725 120.300 -0.060 0.000 2.364 131 Y HA 0.448 4.988 4.550 -0.016 0.000 0.340 131 Y C -1.149 174.691 175.900 -0.099 0.000 0.975 131 Y CA -0.821 57.238 58.100 -0.069 0.000 1.089 131 Y CB 1.357 39.793 38.460 -0.039 0.000 1.192 131 Y HN 0.504 nan 8.280 nan 0.000 0.454 132 R N 4.969 124.954 120.500 -0.860 0.000 2.295 132 R HA 0.266 4.596 4.340 -0.016 0.000 0.324 132 R C -0.698 174.987 176.300 -1.025 0.000 0.968 132 R CA -1.041 54.595 56.100 -0.773 0.000 0.837 132 R CB 1.259 31.146 30.300 -0.688 0.000 1.133 132 R HN 0.631 nan 8.270 nan 0.000 0.450 133 K N 3.505 123.520 120.400 -0.641 0.000 2.404 133 K HA -0.130 4.180 4.320 -0.016 0.000 0.271 133 K C 0.676 177.175 176.600 -0.168 0.000 1.130 133 K CA 0.223 56.338 56.287 -0.287 0.000 1.181 133 K CB 0.380 32.863 32.500 -0.028 0.000 0.840 133 K HN 0.601 nan 8.250 nan 0.000 0.483 134 L N 4.372 125.548 121.223 -0.078 0.000 2.179 134 L HA -0.040 4.290 4.340 -0.016 0.000 0.208 134 L C 0.305 176.922 176.870 -0.422 0.000 1.096 134 L CA 0.796 55.484 54.840 -0.254 0.000 0.779 134 L CB -0.001 41.908 42.059 -0.250 0.000 0.922 134 L HN 0.534 nan 8.230 nan 0.000 0.443 135 F N -0.224 119.847 119.950 0.202 0.000 2.453 135 F HA 0.375 4.893 4.527 -0.016 0.000 0.358 135 F C -2.295 173.721 175.800 0.359 0.000 1.129 135 F CA -2.533 55.633 58.000 0.277 0.000 1.200 135 F CB 0.197 39.400 39.000 0.340 0.000 1.431 135 F HN -0.277 nan 8.300 nan 0.000 0.503 136 P HA -0.163 nan 4.420 nan 0.000 0.266 136 P C -0.378 177.073 177.300 0.251 0.000 1.195 136 P CA -0.068 63.234 63.100 0.336 0.000 0.768 136 P CB 0.520 32.367 31.700 0.244 0.000 0.838 137 W N 5.037 126.348 121.300 0.019 0.000 2.429 137 W HA 0.081 4.732 4.660 -0.015 0.000 0.431 137 W C -0.373 176.035 176.519 -0.186 0.000 1.038 137 W CA -0.133 57.054 57.345 -0.264 0.000 1.635 137 W CB -1.188 28.227 29.460 -0.075 0.000 1.721 137 W HN 0.269 nan 8.180 nan 0.000 0.366 138 N N 5.750 124.320 118.700 -0.216 0.000 2.530 138 N HA 0.205 4.935 4.740 -0.016 0.000 0.277 138 N C -1.435 173.887 175.510 -0.313 0.000 1.168 138 N CA -0.961 51.966 53.050 -0.205 0.000 0.979 138 N CB 0.786 39.228 38.487 -0.075 0.000 1.141 138 N HN 0.259 nan 8.380 nan 0.000 0.459 139 P HA 0.224 nan 4.420 nan 0.000 0.261 139 P C 0.990 178.246 177.300 -0.073 0.000 1.352 139 P CA 0.137 63.207 63.100 -0.050 0.000 0.891 139 P CB 0.406 32.162 31.700 0.093 0.000 1.383 140 I N -0.119 120.211 120.570 -0.400 0.000 2.716 140 I HA 0.033 4.193 4.170 -0.016 0.000 0.259 140 I C 0.349 176.401 176.117 -0.108 0.000 1.172 140 I CA 0.546 61.474 61.300 -0.620 0.000 1.478 140 I CB 0.395 37.786 38.000 -1.015 0.000 1.104 140 I HN -0.103 nan 8.210 nan 0.000 0.439 141 E N 2.008 122.136 120.200 -0.120 0.000 2.151 141 E HA 0.213 4.554 4.350 -0.016 0.000 0.275 141 E C -1.967 174.312 176.600 -0.536 0.000 0.936 141 E CA -1.803 54.460 56.400 -0.228 0.000 0.777 141 E CB 1.167 30.916 29.700 0.082 0.000 1.108 141 E HN 0.087 nan 8.360 nan 0.000 0.401 142 P HA 0.060 nan 4.420 nan 0.000 0.266 142 P C -0.848 176.027 177.300 -0.708 0.000 1.381 142 P CA -0.273 62.285 63.100 -0.904 0.000 0.940 142 P CB -0.023 31.019 31.700 -1.097 0.000 1.435 143 W N -0.012 121.118 121.300 -0.284 0.000 2.190 143 W HA 0.204 4.854 4.660 -0.016 0.000 0.330 143 W C 0.673 177.110 176.519 -0.136 0.000 1.299 143 W CA -0.910 56.309 57.345 -0.209 0.000 1.215 143 W CB -0.002 29.376 29.460 -0.136 0.000 1.147 143 W HN -0.031 nan 8.180 nan 0.000 0.563 144 Y N 5.426 125.728 120.300 0.004 0.000 2.425 144 Y HA 0.111 4.651 4.550 -0.016 0.000 0.331 144 Y C -1.409 174.557 175.900 0.110 0.000 1.157 144 Y CA -2.182 55.879 58.100 -0.065 0.000 1.372 144 Y CB 0.256 38.522 38.460 -0.324 0.000 1.253 144 Y HN 0.112 nan 8.280 nan 0.000 0.536 145 P HA 0.024 nan 4.420 nan 0.000 0.264 145 P C -0.000 177.388 177.300 0.148 0.000 1.193 145 P CA 0.064 63.135 63.100 -0.049 0.000 0.763 145 P CB 0.520 32.087 31.700 -0.222 0.000 0.810 146 G N 2.910 111.711 108.800 0.001 0.000 2.559 146 G HA2 0.091 4.041 3.960 -0.016 0.000 0.235 146 G HA3 0.091 4.041 3.960 -0.016 0.000 0.235 146 G C 0.434 175.257 174.900 -0.128 0.000 1.266 146 G CA -0.318 44.687 45.100 -0.158 0.000 0.847 146 G HN 0.631 nan 8.290 nan 0.000 0.583 147 D N 0.228 120.495 120.400 -0.222 0.000 2.563 147 D HA 0.015 4.646 4.640 -0.016 0.000 0.237 147 D C 1.034 177.262 176.300 -0.120 0.000 1.282 147 D CA -0.127 53.809 54.000 -0.106 0.000 0.816 147 D CB -0.102 40.683 40.800 -0.025 0.000 1.066 147 D HN 0.339 nan 8.370 nan 0.000 0.501 148 L N 0.384 121.515 121.223 -0.154 0.000 3.066 148 L HA 0.433 4.763 4.340 -0.016 0.000 0.265 148 L C 1.293 178.165 176.870 0.003 0.000 1.232 148 L CA -0.106 54.682 54.840 -0.086 0.000 1.031 148 L CB 0.409 42.395 42.059 -0.121 0.000 1.379 148 L HN 0.194 nan 8.230 nan 0.000 0.563 149 G N 1.751 110.561 108.800 0.017 0.000 2.578 149 G HA2 -0.375 3.575 3.960 -0.016 0.000 0.275 149 G HA3 -0.375 3.575 3.960 -0.016 0.000 0.275 149 G C -0.246 174.781 174.900 0.212 0.000 1.271 149 G CA 0.312 45.463 45.100 0.085 0.000 0.941 149 G HN 0.161 nan 8.290 nan 0.000 0.564 150 M N 3.000 122.708 119.600 0.179 0.000 2.131 150 M HA 0.524 4.995 4.480 -0.016 0.000 0.345 150 M C -2.133 174.223 176.300 0.094 0.000 1.060 150 M CA -3.145 52.251 55.300 0.160 0.000 1.011 150 M CB 1.304 33.975 32.600 0.118 0.000 1.328 150 M HN 0.447 nan 8.290 nan 0.000 0.396 151 P HA 0.375 nan 4.420 nan 0.000 0.281 151 P C -1.209 176.106 177.300 0.026 0.000 1.249 151 P CA -0.374 62.762 63.100 0.061 0.000 0.810 151 P CB 1.370 33.116 31.700 0.077 0.000 1.008 152 V N 1.987 121.912 119.914 0.019 0.000 2.680 152 V HA 0.447 4.558 4.120 -0.016 0.000 0.309 152 V C 0.551 176.644 176.094 -0.002 0.000 1.052 152 V CA -0.367 61.935 62.300 0.004 0.000 0.908 152 V CB 1.715 33.538 31.823 -0.000 0.000 1.001 152 V HN 0.970 nan 8.190 nan 0.000 0.431 153 C N 1.942 121.234 119.300 -0.013 0.000 2.913 153 C HA 0.771 5.221 4.460 -0.016 0.000 0.322 153 C C -0.326 174.641 174.990 -0.039 0.000 1.292 153 C CA -0.890 58.121 59.018 -0.011 0.000 1.649 153 C CB 1.728 29.474 27.740 0.010 0.000 2.139 153 C HN 0.769 nan 8.230 nan 0.000 0.475 154 E N 0.822 121.006 120.200 -0.027 0.000 2.316 154 E HA 0.508 4.849 4.350 -0.016 0.000 0.275 154 E C 0.441 176.971 176.600 -0.118 0.000 1.029 154 E CA 0.536 56.902 56.400 -0.057 0.000 0.871 154 E CB 1.419 31.108 29.700 -0.018 0.000 1.022 154 E HN 0.992 nan 8.360 nan 0.000 0.418 155 G N 2.919 111.548 108.800 -0.285 0.000 3.108 155 G HA2 0.581 4.532 3.960 -0.016 0.000 0.268 155 G HA3 0.581 4.532 3.960 -0.016 0.000 0.268 155 G C -2.583 171.889 174.900 -0.713 0.000 1.361 155 G CA -1.115 43.569 45.100 -0.694 0.000 1.047 155 G HN 0.290 nan 8.290 nan 0.000 0.540 156 P HA 0.268 nan 4.420 nan 0.000 0.276 156 P C 0.715 177.637 177.300 -0.630 0.000 1.252 156 P CA 0.926 63.605 63.100 -0.703 0.000 0.802 156 P CB 1.019 32.275 31.700 -0.740 0.000 1.035 157 G N 0.370 109.027 108.800 -0.238 0.000 2.258 157 G HA2 -0.125 3.826 3.960 -0.016 0.000 0.274 157 G HA3 -0.125 3.826 3.960 -0.016 0.000 0.274 157 G C 0.832 175.725 174.900 -0.012 0.000 1.021 157 G CA 0.809 45.895 45.100 -0.024 0.000 0.798 157 G HN 1.113 nan 8.290 nan 0.000 0.507 158 G N -1.785 106.964 108.800 -0.085 0.000 2.147 158 G HA2 0.099 4.049 3.960 -0.016 0.000 0.244 158 G HA3 0.099 4.049 3.960 -0.016 0.000 0.244 158 G C 0.562 175.423 174.900 -0.065 0.000 1.005 158 G CA 1.104 46.171 45.100 -0.055 0.000 0.713 158 G HN 2.377 nan 8.290 nan 0.000 0.515 159 S N -0.449 115.161 115.700 -0.150 0.000 2.562 159 S HA 0.712 5.172 4.470 -0.016 0.000 0.275 159 S C -0.022 174.497 174.600 -0.135 0.000 1.281 159 S CA -0.691 57.437 58.200 -0.121 0.000 1.045 159 S CB 2.064 65.144 63.200 -0.200 0.000 0.962 159 S HN 0.244 nan 8.310 nan 0.000 0.503 160 K N 3.073 123.432 120.400 -0.069 0.000 2.334 160 K HA 0.386 4.696 4.320 -0.016 0.000 0.265 160 K C -0.765 175.809 176.600 -0.042 0.000 1.039 160 K CA -0.169 56.081 56.287 -0.061 0.000 0.920 160 K CB 0.950 33.426 32.500 -0.039 0.000 1.160 160 K HN 0.639 nan 8.250 nan 0.000 0.451 161 L N 1.794 122.973 121.223 -0.073 0.000 2.334 161 L HA 0.609 4.940 4.340 -0.016 0.000 0.277 161 L C 0.218 177.075 176.870 -0.021 0.000 1.075 161 L CA -0.698 54.108 54.840 -0.057 0.000 0.804 161 L CB 1.405 43.390 42.059 -0.123 0.000 1.174 161 L HN 0.575 nan 8.230 nan 0.000 0.438 162 A N 2.713 125.538 122.820 0.009 0.000 2.515 162 A HA 0.727 5.037 4.320 -0.016 0.000 0.298 162 A C -1.451 176.065 177.584 -0.113 0.000 1.059 162 A CA -0.514 51.519 52.037 -0.006 0.000 0.698 162 A CB 2.202 21.258 19.000 0.094 0.000 1.289 162 A HN 0.421 nan 8.150 nan 0.000 0.404 163 V N 1.945 121.716 119.914 -0.239 0.000 2.540 163 V HA 0.677 4.787 4.120 -0.016 0.000 0.302 163 V C -0.150 175.578 176.094 -0.611 0.000 1.035 163 V CA -0.259 61.828 62.300 -0.354 0.000 0.873 163 V CB 0.979 32.690 31.823 -0.187 0.000 0.992 163 V HN 1.718 nan 8.190 nan 0.000 0.428 164 C N 5.895 124.868 119.300 -0.545 0.000 2.719 164 C HA 0.800 5.251 4.460 -0.016 0.000 0.327 164 C C -0.427 174.521 174.990 -0.070 0.000 1.238 164 C CA -1.013 57.792 59.018 -0.355 0.000 1.727 164 C CB 0.882 28.473 27.740 -0.249 0.000 2.256 164 C HN 0.796 nan 8.230 nan 0.000 0.489 165 I N 3.221 123.889 120.570 0.163 0.000 2.382 165 I HA 0.365 4.525 4.170 -0.016 0.000 0.286 165 I C 1.292 177.512 176.117 0.172 0.000 1.002 165 I CA 0.438 61.826 61.300 0.146 0.000 1.135 165 I CB 1.737 39.827 38.000 0.150 0.000 1.288 165 I HN 1.194 nan 8.210 nan 0.000 0.448 166 S N 3.959 119.752 115.700 0.155 0.000 4.135 166 S HA -0.503 3.958 4.470 -0.016 0.000 0.538 166 S C 1.712 176.416 174.600 0.173 0.000 1.060 166 S CA 2.190 60.507 58.200 0.196 0.000 3.492 166 S CB -1.066 62.240 63.200 0.177 0.000 2.226 166 S HN 0.903 nan 8.310 nan 0.000 0.457 167 H N 2.796 121.910 119.070 0.073 0.000 2.390 167 H HA -0.049 4.497 4.556 -0.016 0.000 0.298 167 H C 1.705 177.114 175.328 0.134 0.000 1.106 167 H CA 2.330 58.419 56.048 0.068 0.000 1.297 167 H CB -0.863 29.007 29.762 0.180 0.000 1.375 167 H HN 0.590 nan 8.280 nan 0.000 0.509 168 D N -0.396 120.105 120.400 0.168 0.000 2.172 168 D HA -0.164 4.466 4.640 -0.016 0.000 0.196 168 D C 2.319 178.614 176.300 -0.009 0.000 0.999 168 D CA 1.517 55.603 54.000 0.145 0.000 0.856 168 D CB -0.977 40.012 40.800 0.314 0.000 0.934 168 D HN 0.649 nan 8.370 nan 0.000 0.453 169 G N 0.006 108.809 108.800 0.004 0.000 2.535 169 G HA2 -0.188 3.762 3.960 -0.016 0.000 0.218 169 G HA3 -0.188 3.762 3.960 -0.016 0.000 0.218 169 G C 1.329 176.195 174.900 -0.058 0.000 1.122 169 G CA 0.270 45.369 45.100 -0.002 0.000 0.769 169 G HN 0.158 nan 8.290 nan 0.000 0.549 170 M N 0.436 119.948 119.600 -0.146 0.000 2.556 170 M HA 0.269 4.739 4.480 -0.016 0.000 0.245 170 M C 0.163 176.351 176.300 -0.187 0.000 1.128 170 M CA 0.197 55.406 55.300 -0.153 0.000 1.069 170 M CB -0.027 32.462 32.600 -0.184 0.000 1.469 170 M HN -0.007 nan 8.290 nan 0.000 0.494 171 I N 2.901 123.321 120.570 -0.250 0.000 2.306 171 I HA 0.177 4.337 4.170 -0.016 0.000 0.288 171 I C -1.392 174.639 176.117 -0.144 0.000 1.036 171 I CA -2.004 59.121 61.300 -0.292 0.000 1.221 171 I CB 0.698 38.315 38.000 -0.639 0.000 1.385 171 I HN -0.075 nan 8.210 nan 0.000 0.472 172 P HA -0.113 nan 4.420 nan 0.000 0.220 172 P C 0.956 178.223 177.300 -0.054 0.000 1.148 172 P CA 1.221 64.302 63.100 -0.030 0.000 0.803 172 P CB 0.597 32.290 31.700 -0.011 0.000 0.782 173 E N -0.340 119.826 120.200 -0.056 0.000 2.153 173 E HA -0.126 4.214 4.350 -0.016 0.000 0.194 173 E C 1.899 178.487 176.600 -0.020 0.000 0.988 173 E CA 0.581 56.964 56.400 -0.029 0.000 0.811 173 E CB -0.958 28.750 29.700 0.014 0.000 0.746 173 E HN 0.123 nan 8.360 nan 0.000 0.466 174 L N 0.121 121.339 121.223 -0.009 0.000 2.109 174 L HA 0.059 4.390 4.340 -0.016 0.000 0.207 174 L C 1.977 178.828 176.870 -0.032 0.000 1.086 174 L CA 1.667 56.549 54.840 0.070 0.000 0.760 174 L CB -0.778 41.385 42.059 0.174 0.000 0.910 174 L HN 0.104 nan 8.230 nan 0.000 0.437 175 A N -0.587 122.148 122.820 -0.141 0.000 1.930 175 A HA -0.220 4.090 4.320 -0.016 0.000 0.217 175 A C 2.423 179.810 177.584 -0.328 0.000 1.175 175 A CA 1.557 53.310 52.037 -0.473 0.000 0.627 175 A CB -0.506 18.286 19.000 -0.347 0.000 0.815 175 A HN 0.410 nan 8.150 nan 0.000 0.443 176 R N 0.254 120.659 120.500 -0.159 0.000 2.081 176 R HA -0.160 4.171 4.340 -0.016 0.000 0.235 176 R C 2.025 178.293 176.300 -0.054 0.000 1.131 176 R CA 2.027 58.067 56.100 -0.100 0.000 0.960 176 R CB -0.489 29.759 30.300 -0.086 0.000 0.856 176 R HN 0.546 nan 8.270 nan 0.000 0.436 177 E N -0.026 120.146 120.200 -0.046 0.000 2.058 177 E HA -0.126 4.214 4.350 -0.016 0.000 0.194 177 E C 1.736 178.368 176.600 0.054 0.000 0.997 177 E CA 1.878 58.288 56.400 0.016 0.000 0.801 177 E CB -0.498 29.223 29.700 0.035 0.000 0.746 177 E HN 0.375 nan 8.360 nan 0.000 0.450 178 A N 0.929 123.733 122.820 -0.026 0.000 1.883 178 A HA -0.108 4.203 4.320 -0.016 0.000 0.217 178 A C 2.503 180.069 177.584 -0.030 0.000 1.186 178 A CA 2.514 54.535 52.037 -0.027 0.000 0.624 178 A CB -1.262 17.692 19.000 -0.077 0.000 0.822 178 A HN 0.426 nan 8.150 nan 0.000 0.444 179 A N -1.865 120.906 122.820 -0.082 0.000 1.933 179 A HA -0.143 4.168 4.320 -0.016 0.000 0.218 179 A C 2.131 179.726 177.584 0.017 0.000 1.175 179 A CA 1.694 53.700 52.037 -0.051 0.000 0.628 179 A CB -0.824 18.125 19.000 -0.084 0.000 0.814 179 A HN 0.724 nan 8.150 nan 0.000 0.444 180 Y N 0.574 120.833 120.300 -0.068 0.000 2.333 180 Y HA -0.132 4.408 4.550 -0.016 0.000 0.290 180 Y C 1.664 177.545 175.900 -0.032 0.000 1.144 180 Y CA 2.036 60.111 58.100 -0.042 0.000 1.228 180 Y CB -0.059 38.378 38.460 -0.039 0.000 0.985 180 Y HN 0.270 nan 8.280 nan 0.000 0.542 181 K N -0.855 119.563 120.400 0.030 0.000 2.410 181 K HA 0.274 4.584 4.320 -0.016 0.000 0.200 181 K C 1.041 177.608 176.600 -0.055 0.000 1.023 181 K CA 0.538 56.806 56.287 -0.032 0.000 1.149 181 K CB 0.229 32.751 32.500 0.037 0.000 0.859 181 K HN 0.429 nan 8.250 nan 0.000 0.514 182 G N 1.012 109.773 108.800 -0.066 0.000 2.201 182 G HA2 -0.261 3.690 3.960 -0.016 0.000 0.212 182 G HA3 -0.261 3.690 3.960 -0.016 0.000 0.212 182 G C 0.300 175.174 174.900 -0.043 0.000 0.994 182 G CA -0.243 44.818 45.100 -0.065 0.000 0.644 182 G HN 0.387 nan 8.290 nan 0.000 0.508 183 C N 2.416 121.701 119.300 -0.026 0.000 2.596 183 C HA 0.495 4.945 4.460 -0.016 0.000 0.414 183 C C 1.628 176.618 174.990 -0.000 0.000 1.396 183 C CA 1.039 60.056 59.018 -0.002 0.000 1.698 183 C CB -0.400 27.355 27.740 0.025 0.000 2.572 183 C HN 0.689 nan 8.230 nan 0.000 0.604 184 N N 3.070 121.789 118.700 0.031 0.000 2.166 184 N HA 0.179 4.910 4.740 -0.016 0.000 0.213 184 N C -0.855 174.759 175.510 0.174 0.000 1.222 184 N CA -0.001 53.090 53.050 0.069 0.000 0.900 184 N CB 0.409 38.924 38.487 0.047 0.000 1.055 184 N HN 0.375 nan 8.380 nan 0.000 0.515 185 V N 1.710 121.715 119.914 0.152 0.000 2.462 185 V HA 0.272 4.382 4.120 -0.016 0.000 0.288 185 V C -1.731 174.468 176.094 0.176 0.000 1.020 185 V CA -0.858 61.552 62.300 0.184 0.000 0.857 185 V CB 0.950 32.861 31.823 0.146 0.000 1.013 185 V HN 0.145 nan 8.190 nan 0.000 0.431 186 Y N 6.016 126.332 120.300 0.028 0.000 2.434 186 Y HA 0.620 5.161 4.550 -0.016 0.000 0.341 186 Y C -0.015 175.863 175.900 -0.038 0.000 0.965 186 Y CA -1.195 56.892 58.100 -0.022 0.000 1.205 186 Y CB 0.900 39.345 38.460 -0.025 0.000 1.121 186 Y HN 0.561 nan 8.280 nan 0.000 0.507 187 I N 6.843 127.249 120.570 -0.273 0.000 2.365 187 I HA 0.374 4.534 4.170 -0.016 0.000 0.291 187 I C 0.038 175.904 176.117 -0.419 0.000 1.004 187 I CA -0.446 60.694 61.300 -0.268 0.000 1.311 187 I CB 1.009 38.905 38.000 -0.172 0.000 1.401 187 I HN 0.437 nan 8.210 nan 0.000 0.491 188 R N 7.984 128.315 120.500 -0.283 0.000 2.371 188 R HA 0.492 4.822 4.340 -0.016 0.000 0.312 188 R C -0.872 175.417 176.300 -0.019 0.000 0.980 188 R CA -0.620 55.356 56.100 -0.208 0.000 0.867 188 R CB 0.918 31.088 30.300 -0.216 0.000 1.163 188 R HN 0.736 nan 8.270 nan 0.000 0.492 189 I N 0.740 121.299 120.570 -0.018 0.000 2.353 189 I HA 0.524 4.684 4.170 -0.016 0.000 0.293 189 I C -0.828 175.336 176.117 0.078 0.000 0.992 189 I CA -0.256 61.062 61.300 0.031 0.000 1.268 189 I CB 2.046 40.033 38.000 -0.021 0.000 1.387 189 I HN 0.340 nan 8.210 nan 0.000 0.478 190 S N 3.327 119.091 115.700 0.106 0.000 2.541 190 S HA 0.678 5.138 4.470 -0.016 0.000 0.280 190 S C 0.345 174.983 174.600 0.063 0.000 1.112 190 S CA -0.439 57.830 58.200 0.115 0.000 0.925 190 S CB 1.859 65.175 63.200 0.194 0.000 1.067 190 S HN 0.939 nan 8.310 nan 0.000 0.479 191 G N 0.642 109.515 108.800 0.122 0.000 3.596 191 G HA2 0.399 4.349 3.960 -0.016 0.000 0.274 191 G HA3 0.399 4.349 3.960 -0.016 0.000 0.274 191 G C -0.864 173.929 174.900 -0.178 0.000 1.007 191 G CA -0.022 45.153 45.100 0.124 0.000 0.825 191 G HN 0.573 nan 8.290 nan 0.000 0.508 192 Y N 0.647 120.921 120.300 -0.042 0.000 2.301 192 Y HA 0.362 4.903 4.550 -0.015 0.000 0.334 192 Y C 0.214 175.924 175.900 -0.317 0.000 1.158 192 Y CA -1.167 56.823 58.100 -0.183 0.000 1.266 192 Y CB 1.734 39.984 38.460 -0.350 0.000 1.153 192 Y HN 0.094 nan 8.280 nan 0.000 0.453 193 S N 0.481 116.061 115.700 -0.201 0.000 2.668 193 S HA 0.239 4.700 4.470 -0.016 0.000 0.244 193 S C -0.410 174.133 174.600 -0.095 0.000 1.140 193 S CA -0.428 57.577 58.200 -0.326 0.000 1.134 193 S CB 0.521 63.112 63.200 -1.014 0.000 0.954 193 S HN 0.479 nan 8.310 nan 0.000 0.490 194 T N 1.740 116.328 114.554 0.057 0.000 2.794 194 T HA 0.411 4.751 4.350 -0.016 0.000 0.280 194 T C 0.269 175.074 174.700 0.176 0.000 0.987 194 T CA -0.037 62.158 62.100 0.159 0.000 0.993 194 T CB 0.636 69.669 68.868 0.276 0.000 0.939 194 T HN 0.334 nan 8.240 nan 0.000 0.449 195 Q N 2.199 122.096 119.800 0.162 0.000 2.253 195 Q HA -0.136 4.194 4.340 -0.016 0.000 0.186 195 Q C 0.701 176.800 176.000 0.165 0.000 0.624 195 Q CA 1.365 57.265 55.803 0.160 0.000 1.417 195 Q CB -2.133 26.710 28.738 0.175 0.000 1.543 195 Q HN 0.541 nan 8.270 nan 0.000 0.809 196 V N 0.592 120.603 119.914 0.162 0.000 3.276 196 V HA 0.125 4.235 4.120 -0.016 0.000 0.319 196 V C 1.654 177.855 176.094 0.178 0.000 1.427 196 V CA 0.912 63.314 62.300 0.170 0.000 1.102 196 V CB -0.018 31.906 31.823 0.169 0.000 1.020 196 V HN 0.448 nan 8.190 nan 0.000 0.456 197 N N 0.619 119.407 118.700 0.147 0.000 2.104 197 N HA -0.198 4.533 4.740 -0.016 0.000 0.190 197 N C 1.390 177.025 175.510 0.208 0.000 1.024 197 N CA 2.194 55.340 53.050 0.159 0.000 0.853 197 N CB 0.113 38.660 38.487 0.100 0.000 1.008 197 N HN 0.463 nan 8.380 nan 0.000 0.424 198 D N -0.018 120.473 120.400 0.152 0.000 2.117 198 D HA -0.136 4.494 4.640 -0.016 0.000 0.197 198 D C 1.854 178.235 176.300 0.134 0.000 0.987 198 D CA 1.125 55.200 54.000 0.125 0.000 0.829 198 D CB -0.345 40.511 40.800 0.092 0.000 0.961 198 D HN 0.419 nan 8.370 nan 0.000 0.460 199 Q N -1.076 118.815 119.800 0.152 0.000 2.311 199 Q HA -0.030 4.301 4.340 -0.016 0.000 0.203 199 Q C 1.705 177.800 176.000 0.158 0.000 0.954 199 Q CA 0.430 56.313 55.803 0.134 0.000 0.885 199 Q CB -0.222 28.597 28.738 0.134 0.000 0.963 199 Q HN 0.404 nan 8.270 nan 0.000 0.471 200 W N 0.469 121.785 121.300 0.026 0.000 2.381 200 W HA -0.072 4.578 4.660 -0.017 0.000 0.301 200 W C 1.361 177.888 176.519 0.014 0.000 1.205 200 W CA 1.187 58.541 57.345 0.015 0.000 1.285 200 W CB -0.043 29.427 29.460 0.015 0.000 1.133 200 W HN 0.061 nan 8.180 nan 0.000 0.521 201 I N -0.074 120.610 120.570 0.190 0.000 2.202 201 I HA -0.294 3.866 4.170 -0.016 0.000 0.242 201 I C 2.366 178.451 176.117 -0.053 0.000 1.091 201 I CA 1.162 62.486 61.300 0.039 0.000 1.368 201 I CB -0.896 37.167 38.000 0.106 0.000 1.058 201 I HN 0.019 nan 8.210 nan 0.000 0.410 202 L N 0.795 122.014 121.223 -0.007 0.000 1.989 202 L HA -0.227 4.103 4.340 -0.016 0.000 0.211 202 L C 2.688 179.525 176.870 -0.054 0.000 1.071 202 L CA 2.680 57.508 54.840 -0.021 0.000 0.749 202 L CB -1.091 40.978 42.059 0.016 0.000 0.890 202 L HN 0.433 nan 8.230 nan 0.000 0.431 203 T N -3.323 111.189 114.554 -0.070 0.000 2.904 203 T HA -0.094 4.246 4.350 -0.016 0.000 0.267 203 T C 1.794 176.415 174.700 -0.131 0.000 1.059 203 T CA 1.091 63.144 62.100 -0.079 0.000 1.137 203 T CB -0.695 68.131 68.868 -0.069 0.000 0.879 203 T HN 0.341 nan 8.240 nan 0.000 0.467 204 N N 1.523 120.074 118.700 -0.250 0.000 2.223 204 N HA 0.004 4.734 4.740 -0.016 0.000 0.185 204 N C 2.077 177.506 175.510 -0.136 0.000 1.016 204 N CA 0.917 53.809 53.050 -0.264 0.000 0.863 204 N CB -0.259 37.942 38.487 -0.476 0.000 0.983 204 N HN 0.537 nan 8.380 nan 0.000 0.429 205 R N 0.357 120.786 120.500 -0.117 0.000 2.062 205 R HA 0.008 4.338 4.340 -0.016 0.000 0.226 205 R C 2.463 178.728 176.300 -0.058 0.000 1.125 205 R CA 1.423 57.476 56.100 -0.078 0.000 0.966 205 R CB -0.261 29.990 30.300 -0.081 0.000 0.861 205 R HN 0.313 nan 8.270 nan 0.000 0.433 206 S N 1.089 116.736 115.700 -0.087 0.000 2.368 206 S HA -0.098 4.362 4.470 -0.016 0.000 0.224 206 S C 1.684 176.173 174.600 -0.185 0.000 1.029 206 S CA 1.037 59.125 58.200 -0.188 0.000 0.988 206 S CB -0.343 62.771 63.200 -0.143 0.000 0.838 206 S HN 0.209 nan 8.310 nan 0.000 0.462 207 N N 2.824 121.501 118.700 -0.038 0.000 2.137 207 N HA -0.031 4.699 4.740 -0.016 0.000 0.190 207 N C 1.928 177.425 175.510 -0.021 0.000 1.017 207 N CA 1.622 54.675 53.050 0.004 0.000 0.859 207 N CB -0.966 37.557 38.487 0.060 0.000 1.002 207 N HN 0.658 nan 8.380 nan 0.000 0.428 208 A N 0.966 123.787 122.820 0.002 0.000 1.841 208 A HA -0.136 4.174 4.320 -0.016 0.000 0.214 208 A C 2.143 179.756 177.584 0.049 0.000 1.195 208 A CA 1.146 53.196 52.037 0.023 0.000 0.611 208 A CB -1.228 17.785 19.000 0.022 0.000 0.835 208 A HN 0.604 nan 8.150 nan 0.000 0.443 209 W N 0.377 121.598 121.300 -0.131 0.000 2.335 209 W HA -0.246 4.404 4.660 -0.017 0.000 0.311 209 W C 2.008 178.514 176.519 -0.021 0.000 1.213 209 W CA 2.045 59.328 57.345 -0.103 0.000 1.274 209 W CB -0.563 28.796 29.460 -0.167 0.000 1.148 209 W HN 0.537 nan 8.180 nan 0.000 0.498 210 H N 0.264 119.180 119.070 -0.256 0.000 2.422 210 H HA -0.116 4.431 4.556 -0.016 0.000 0.298 210 H C 1.451 176.580 175.328 -0.333 0.000 1.098 210 H CA 1.641 57.470 56.048 -0.366 0.000 1.315 210 H CB -0.553 29.123 29.762 -0.143 0.000 1.382 210 H HN 0.314 nan 8.280 nan 0.000 0.523 211 N N -0.069 118.560 118.700 -0.120 0.000 2.184 211 N HA 0.066 4.797 4.740 -0.016 0.000 0.206 211 N C 0.162 175.586 175.510 -0.143 0.000 1.151 211 N CA -0.059 52.918 53.050 -0.123 0.000 0.878 211 N CB 1.368 39.783 38.487 -0.119 0.000 1.014 211 N HN 0.158 nan 8.380 nan 0.000 0.512 212 L N 1.181 122.304 121.223 -0.167 0.000 3.762 212 L HA -0.225 4.105 4.340 -0.016 0.000 0.460 212 L C -0.197 176.609 176.870 -0.108 0.000 1.255 212 L CA 0.584 55.335 54.840 -0.148 0.000 0.783 212 L CB -1.506 40.374 42.059 -0.298 0.000 1.600 212 L HN 0.327 nan 8.230 nan 0.000 0.862 213 M N -2.750 116.835 119.600 -0.025 0.000 2.575 213 M HA 0.567 5.038 4.480 -0.016 0.000 0.284 213 M C -0.656 175.684 176.300 0.067 0.000 1.253 213 M CA -1.024 54.290 55.300 0.024 0.000 0.861 213 M CB 1.655 34.264 32.600 0.015 0.000 1.733 213 M HN -0.089 nan 8.290 nan 0.000 0.462 214 Y N 0.954 121.323 120.300 0.116 0.000 2.397 214 Y HA 0.431 4.972 4.550 -0.016 0.000 0.335 214 Y C 0.776 176.725 175.900 0.083 0.000 1.213 214 Y CA 0.618 58.776 58.100 0.097 0.000 1.391 214 Y CB 1.008 39.509 38.460 0.069 0.000 1.293 214 Y HN 0.700 nan 8.280 nan 0.000 0.557 215 T N -0.369 114.311 114.554 0.209 0.000 2.824 215 T HA 0.691 5.031 4.350 -0.016 0.000 0.282 215 T C -1.180 173.553 174.700 0.055 0.000 0.993 215 T CA -0.894 61.283 62.100 0.129 0.000 0.967 215 T CB 0.992 69.901 68.868 0.069 0.000 0.960 215 T HN 0.306 nan 8.240 nan 0.000 0.441 216 V N 3.136 123.052 119.914 0.003 0.000 2.376 216 V HA 0.620 4.730 4.120 -0.016 0.000 0.287 216 V C -0.256 175.798 176.094 -0.067 0.000 1.015 216 V CA -0.653 61.625 62.300 -0.036 0.000 0.834 216 V CB 1.201 32.998 31.823 -0.045 0.000 1.001 216 V HN 1.106 nan 8.190 nan 0.000 0.428 217 S N 3.449 119.118 115.700 -0.052 0.000 2.526 217 S HA 0.815 5.275 4.470 -0.016 0.000 0.293 217 S C -0.836 173.921 174.600 0.262 0.000 1.092 217 S CA -0.705 57.497 58.200 0.004 0.000 0.980 217 S CB 2.345 65.361 63.200 -0.306 0.000 1.048 217 S HN 0.577 nan 8.310 nan 0.000 0.483 218 V N 2.729 122.852 119.914 0.349 0.000 2.777 218 V HA 0.574 4.684 4.120 -0.016 0.000 0.306 218 V C -1.357 174.845 176.094 0.179 0.000 1.112 218 V CA -0.629 61.840 62.300 0.282 0.000 0.917 218 V CB 2.197 34.072 31.823 0.086 0.000 1.018 218 V HN 0.930 nan 8.190 nan 0.000 0.426 219 N N 3.994 122.659 118.700 -0.059 0.000 2.430 219 N HA 0.601 5.332 4.740 -0.016 0.000 0.298 219 N C -0.829 174.624 175.510 -0.094 0.000 1.130 219 N CA -0.604 52.321 53.050 -0.208 0.000 0.894 219 N CB 1.530 39.622 38.487 -0.658 0.000 1.209 219 N HN 0.650 nan 8.380 nan 0.000 0.503 220 L N 2.280 123.479 121.223 -0.039 0.000 2.525 220 L HA 0.199 4.529 4.340 -0.016 0.000 0.278 220 L C 0.881 177.749 176.870 -0.003 0.000 1.218 220 L CA 0.623 55.474 54.840 0.019 0.000 0.878 220 L CB 0.483 42.578 42.059 0.060 0.000 1.127 220 L HN 0.855 nan 8.230 nan 0.000 0.492 221 A N 3.357 126.152 122.820 -0.042 0.000 2.035 221 A HA 0.534 4.844 4.320 -0.016 0.000 0.208 221 A C 0.865 178.406 177.584 -0.072 0.000 1.206 221 A CA 0.738 52.739 52.037 -0.060 0.000 0.773 221 A CB -0.341 18.586 19.000 -0.121 0.000 0.878 221 A HN 0.745 nan 8.150 nan 0.000 0.469 229 Y N 1.004 121.050 120.300 -0.422 0.000 2.563 229 Y HA 0.528 5.068 4.550 -0.018 0.000 0.351 229 Y C -0.618 174.815 175.900 -0.778 0.000 1.087 229 Y CA -1.195 56.628 58.100 -0.462 0.000 1.272 229 Y CB 0.164 38.421 38.460 -0.339 0.000 1.095 229 Y HN 0.306 nan 8.280 nan 0.000 0.620 230 F N -0.830 119.165 119.950 0.075 0.000 2.901 230 F HA 0.450 4.968 4.527 -0.015 0.000 0.329 230 F C 1.146 176.914 175.800 -0.053 0.000 1.185 230 F CA -0.950 57.063 58.000 0.023 0.000 1.114 230 F CB 0.561 39.564 39.000 0.005 0.000 1.199 230 F HN 0.424 nan 8.300 nan 0.000 0.513 231 G N -0.032 108.806 108.800 0.064 0.000 2.502 231 G HA2 0.683 4.633 3.960 -0.016 0.000 0.305 231 G HA3 0.683 4.633 3.960 -0.016 0.000 0.305 231 G C -0.645 174.202 174.900 -0.088 0.000 1.190 231 G CA -0.002 45.080 45.100 -0.030 0.000 0.933 231 G HN -0.008 nan 8.290 nan 0.000 0.503 232 E N -1.785 118.320 120.200 -0.158 0.000 2.396 232 E HA 0.564 4.905 4.350 -0.016 0.000 0.280 232 E C -0.827 175.762 176.600 -0.018 0.000 1.065 232 E CA -0.472 55.830 56.400 -0.163 0.000 0.831 232 E CB 1.870 31.251 29.700 -0.533 0.000 1.272 232 E HN 0.989 nan 8.360 nan 0.000 0.443 233 G N 1.184 110.099 108.800 0.191 0.000 2.659 233 G HA2 0.497 4.447 3.960 -0.016 0.000 0.291 233 G HA3 0.497 4.447 3.960 -0.016 0.000 0.291 233 G C -1.516 173.527 174.900 0.239 0.000 1.379 233 G CA -0.379 44.869 45.100 0.246 0.000 1.254 233 G HN 0.198 nan 8.290 nan 0.000 0.590 234 Q N 1.978 121.907 119.800 0.214 0.000 2.284 234 Q HA 0.585 4.915 4.340 -0.016 0.000 0.269 234 Q C -1.425 174.577 176.000 0.003 0.000 1.026 234 Q CA -0.746 55.106 55.803 0.082 0.000 0.831 234 Q CB 2.221 30.970 28.738 0.018 0.000 1.322 234 Q HN 0.554 nan 8.270 nan 0.000 0.419 235 I N 2.956 123.527 120.570 0.002 0.000 2.378 235 I HA 0.464 4.624 4.170 -0.016 0.000 0.291 235 I C -0.723 175.404 176.117 0.017 0.000 0.992 235 I CA -0.768 60.535 61.300 0.005 0.000 1.154 235 I CB 1.548 39.546 38.000 -0.004 0.000 1.315 235 I HN 0.594 nan 8.210 nan 0.000 0.448 236 C N 4.665 123.984 119.300 0.032 0.000 2.417 236 C HA 0.413 4.863 4.460 -0.016 0.000 0.324 236 C C 0.495 175.493 174.990 0.013 0.000 1.240 236 C CA -0.769 58.252 59.018 0.004 0.000 1.632 236 C CB 1.013 28.731 27.740 -0.036 0.000 2.241 236 C HN 0.688 nan 8.230 nan 0.000 0.499 237 N N 0.773 119.412 118.700 -0.102 0.000 2.415 237 N HA 0.150 4.880 4.740 -0.016 0.000 0.248 237 N C 0.777 176.024 175.510 -0.440 0.000 1.271 237 N CA -0.662 52.171 53.050 -0.361 0.000 0.913 237 N CB 0.257 38.520 38.487 -0.373 0.000 1.129 237 N HN 0.619 nan 8.380 nan 0.000 0.444 238 F N -0.278 119.329 119.950 -0.572 0.000 2.494 238 F HA 0.018 4.535 4.527 -0.017 0.000 0.298 238 F C 1.207 176.966 175.800 -0.068 0.000 1.106 238 F CA 0.436 58.217 58.000 -0.365 0.000 1.452 238 F CB -0.422 38.304 39.000 -0.457 0.000 1.085 238 F HN 0.419 nan 8.300 nan 0.000 0.569 239 D N -0.702 119.534 120.400 -0.273 0.000 2.368 239 D HA 0.214 4.845 4.640 -0.016 0.000 0.218 239 D C 1.804 178.163 176.300 0.099 0.000 1.112 239 D CA 0.339 54.431 54.000 0.153 0.000 0.834 239 D CB -0.057 40.746 40.800 0.005 0.000 0.953 239 D HN 0.420 nan 8.370 nan 0.000 0.505 240 G N -0.081 108.733 108.800 0.024 0.000 2.176 240 G HA2 -0.258 3.693 3.960 -0.016 0.000 0.253 240 G HA3 -0.258 3.693 3.960 -0.016 0.000 0.253 240 G C 0.338 175.176 174.900 -0.102 0.000 0.979 240 G CA 0.336 45.427 45.100 -0.015 0.000 0.641 240 G HN 0.444 nan 8.290 nan 0.000 0.530 241 T N 2.297 116.769 114.554 -0.137 0.000 2.832 241 T HA 0.486 4.826 4.350 -0.016 0.000 0.296 241 T C 0.627 175.273 174.700 -0.089 0.000 0.968 241 T CA 0.558 62.584 62.100 -0.124 0.000 1.107 241 T CB 1.308 70.093 68.868 -0.138 0.000 0.916 241 T HN 0.237 nan 8.240 nan 0.000 0.517 242 T N 4.519 119.034 114.554 -0.066 0.000 2.799 242 T HA 0.191 4.531 4.350 -0.016 0.000 0.296 242 T C 1.421 176.106 174.700 -0.024 0.000 0.947 242 T CA -0.307 61.769 62.100 -0.040 0.000 1.141 242 T CB 0.296 69.145 68.868 -0.031 0.000 0.891 242 T HN 0.419 nan 8.240 nan 0.000 0.533 243 L N 3.169 124.389 121.223 -0.005 0.000 2.316 243 L HA 0.264 4.595 4.340 -0.016 0.000 0.207 243 L C 0.187 177.067 176.870 0.016 0.000 1.070 243 L CA 0.231 55.077 54.840 0.011 0.000 0.820 243 L CB 0.268 42.350 42.059 0.038 0.000 0.992 243 L HN 0.377 nan 8.230 nan 0.000 0.466 244 V N -0.470 119.453 119.914 0.016 0.000 2.808 244 V HA 0.468 4.579 4.120 -0.016 0.000 0.308 244 V C -1.253 174.861 176.094 0.035 0.000 1.099 244 V CA -0.609 61.706 62.300 0.024 0.000 0.920 244 V CB 2.036 33.866 31.823 0.012 0.000 1.014 244 V HN 0.033 nan 8.190 nan 0.000 0.425 245 Q N 1.869 121.699 119.800 0.050 0.000 2.275 245 Q HA 0.686 5.017 4.340 -0.016 0.000 0.266 245 Q C -0.232 175.822 176.000 0.090 0.000 1.002 245 Q CA 0.054 55.891 55.803 0.057 0.000 0.761 245 Q CB 1.985 30.734 28.738 0.019 0.000 1.255 245 Q HN 1.048 nan 8.270 nan 0.000 0.446 246 G N 2.514 111.381 108.800 0.112 0.000 2.476 246 G HA2 0.336 4.287 3.960 -0.016 0.000 0.286 246 G HA3 0.336 4.287 3.960 -0.016 0.000 0.286 246 G C -0.331 174.653 174.900 0.139 0.000 1.177 246 G CA -0.206 44.992 45.100 0.164 0.000 0.870 246 G HN 0.713 nan 8.290 nan 0.000 0.528 247 H N 0.058 119.165 119.070 0.062 0.000 2.839 247 H HA 0.277 4.824 4.556 -0.014 0.000 0.211 247 H C 0.699 176.056 175.328 0.049 0.000 1.535 247 H CA -0.424 55.657 56.048 0.056 0.000 1.621 247 H CB 0.908 30.700 29.762 0.051 0.000 1.522 247 H HN 0.295 nan 8.280 nan 0.000 0.873 248 R N 0.967 121.588 120.500 0.202 0.000 2.507 248 R HA 0.191 4.521 4.340 -0.016 0.000 0.298 248 R C -0.360 176.030 176.300 0.150 0.000 0.999 248 R CA -0.192 55.983 56.100 0.124 0.000 1.082 248 R CB 0.110 30.468 30.300 0.097 0.000 1.246 248 R HN 0.409 nan 8.270 nan 0.000 0.553 249 N N 2.394 121.189 118.700 0.159 0.000 2.524 249 N HA 0.239 4.970 4.740 -0.016 0.000 0.283 249 N C -2.574 172.973 175.510 0.061 0.000 1.142 249 N CA -1.562 51.592 53.050 0.172 0.000 0.984 249 N CB 1.229 39.814 38.487 0.165 0.000 1.155 249 N HN -0.168 nan 8.380 nan 0.000 0.467 250 P HA -0.010 nan 4.420 nan 0.000 0.269 250 P C -0.357 176.914 177.300 -0.048 0.000 1.215 250 P CA 0.190 63.144 63.100 -0.243 0.000 0.780 250 P CB 0.211 31.659 31.700 -0.420 0.000 0.898 251 W N -1.823 119.453 121.300 -0.039 0.000 2.589 251 W HA -0.206 4.451 4.660 -0.005 0.000 0.272 251 W C 0.107 176.646 176.519 0.034 0.000 1.060 251 W CA 0.133 57.477 57.345 -0.002 0.000 0.533 251 W CB -2.113 27.340 29.460 -0.013 0.000 2.084 251 W HN 0.398 nan 8.180 nan 0.000 1.371 252 E N 1.289 121.604 120.200 0.193 0.000 2.351 252 E HA 0.116 4.456 4.350 -0.016 0.000 0.266 252 E C 0.493 177.167 176.600 0.124 0.000 1.031 252 E CA -0.092 56.399 56.400 0.151 0.000 0.911 252 E CB 0.457 30.229 29.700 0.121 0.000 0.986 252 E HN -0.058 nan 8.360 nan 0.000 0.446 253 I N 4.145 124.787 120.570 0.120 0.000 2.307 253 I HA 0.159 4.319 4.170 -0.016 0.000 0.289 253 I C 0.039 176.155 176.117 -0.002 0.000 1.021 253 I CA -0.650 60.680 61.300 0.050 0.000 1.224 253 I CB 0.838 38.880 38.000 0.069 0.000 1.376 253 I HN 0.177 nan 8.210 nan 0.000 0.470 254 V N 6.738 126.635 119.914 -0.029 0.000 2.432 254 V HA 0.377 4.487 4.120 -0.016 0.000 0.271 254 V C 0.675 176.695 176.094 -0.123 0.000 1.046 254 V CA -0.054 62.224 62.300 -0.037 0.000 0.945 254 V CB 1.265 33.093 31.823 0.007 0.000 0.992 254 V HN 0.945 nan 8.190 nan 0.000 0.471 255 T N 1.947 116.413 114.554 -0.147 0.000 2.906 255 T HA 0.923 5.264 4.350 -0.016 0.000 0.295 255 T C -0.285 174.323 174.700 -0.153 0.000 1.061 255 T CA -0.283 61.680 62.100 -0.228 0.000 1.000 255 T CB 2.220 70.832 68.868 -0.426 0.000 1.103 255 T HN 1.095 nan 8.240 nan 0.000 0.486 256 G N 0.433 109.120 108.800 -0.188 0.000 2.547 256 G HA2 0.490 4.441 3.960 -0.016 0.000 0.291 256 G HA3 0.490 4.441 3.960 -0.016 0.000 0.291 256 G C -1.919 172.813 174.900 -0.281 0.000 1.471 256 G CA -0.842 44.158 45.100 -0.167 0.000 0.798 256 G HN 0.825 nan 8.290 nan 0.000 0.504 257 E N 0.129 120.163 120.200 -0.277 0.000 2.200 257 E HA 0.539 4.880 4.350 -0.016 0.000 0.283 257 E C -0.069 176.082 176.600 -0.747 0.000 1.015 257 E CA -0.524 55.577 56.400 -0.498 0.000 0.819 257 E CB 0.793 30.272 29.700 -0.367 0.000 1.081 257 E HN 0.273 nan 8.360 nan 0.000 0.397 258 I N 5.238 125.137 120.570 -1.118 0.000 2.404 258 I HA 0.202 4.363 4.170 -0.016 0.000 0.293 258 I C -0.768 174.673 176.117 -1.127 0.000 0.992 258 I CA -0.762 59.772 61.300 -1.277 0.000 1.149 258 I CB 0.853 37.920 38.000 -1.555 0.000 1.315 258 I HN 0.573 nan 8.210 nan 0.000 0.446 259 Y N 6.556 126.616 120.300 -0.399 0.000 2.919 259 Y HA 0.339 4.879 4.550 -0.016 0.000 0.341 259 Y C -1.725 174.250 175.900 0.124 0.000 1.045 259 Y CA -1.993 56.088 58.100 -0.031 0.000 1.218 259 Y CB 0.629 39.156 38.460 0.110 0.000 1.137 259 Y HN 0.426 nan 8.280 nan 0.000 0.577 260 P HA -0.195 nan 4.420 nan 0.000 0.219 260 P C 1.663 179.031 177.300 0.114 0.000 1.146 260 P CA 1.184 64.394 63.100 0.183 0.000 0.808 260 P CB 0.518 32.294 31.700 0.128 0.000 0.779 261 K N -0.399 120.063 120.400 0.103 0.000 2.147 261 K HA -0.052 4.258 4.320 -0.016 0.000 0.205 261 K C 2.014 178.591 176.600 -0.038 0.000 1.049 261 K CA 1.435 57.740 56.287 0.029 0.000 0.936 261 K CB -1.023 31.508 32.500 0.051 0.000 0.722 261 K HN 0.028 nan 8.250 nan 0.000 0.446 262 M N -0.563 119.043 119.600 0.010 0.000 2.159 262 M HA -0.103 4.367 4.480 -0.016 0.000 0.263 262 M C 1.952 177.850 176.300 -0.670 0.000 1.063 262 M CA 1.706 56.912 55.300 -0.156 0.000 1.110 262 M CB -0.154 32.514 32.600 0.115 0.000 1.374 262 M HN 0.275 nan 8.290 nan 0.000 0.411 263 A N 0.089 122.570 122.820 -0.565 0.000 1.898 263 A HA -0.177 4.133 4.320 -0.016 0.000 0.216 263 A C 1.643 178.916 177.584 -0.518 0.000 1.181 263 A CA 1.991 53.576 52.037 -0.753 0.000 0.620 263 A CB -0.739 18.119 19.000 -0.237 0.000 0.819 263 A HN 0.411 nan 8.150 nan 0.000 0.442 264 D N 0.378 120.603 120.400 -0.292 0.000 2.097 264 D HA -0.139 4.491 4.640 -0.016 0.000 0.195 264 D C 1.711 177.856 176.300 -0.258 0.000 0.989 264 D CA 1.238 55.105 54.000 -0.221 0.000 0.827 264 D CB -0.466 40.259 40.800 -0.126 0.000 0.966 264 D HN 0.338 nan 8.370 nan 0.000 0.456 265 N N 0.769 119.317 118.700 -0.254 0.000 2.061 265 N HA -0.151 4.580 4.740 -0.016 0.000 0.193 265 N C 1.771 177.099 175.510 -0.304 0.000 1.030 265 N CA 1.404 54.330 53.050 -0.208 0.000 0.856 265 N CB -0.404 38.004 38.487 -0.132 0.000 1.023 265 N HN 0.149 nan 8.380 nan 0.000 0.424 266 A N 1.527 123.978 122.820 -0.615 0.000 1.883 266 A HA -0.151 4.159 4.320 -0.016 0.000 0.217 266 A C 2.256 179.373 177.584 -0.779 0.000 1.186 266 A CA 1.475 52.820 52.037 -1.152 0.000 0.624 266 A CB -0.536 17.457 19.000 -1.678 0.000 0.822 266 A HN 0.288 nan 8.150 nan 0.000 0.444 267 R N -0.817 119.374 120.500 -0.514 0.000 2.152 267 R HA 0.012 4.343 4.340 -0.016 0.000 0.232 267 R C 1.828 178.007 176.300 -0.202 0.000 1.117 267 R CA 1.311 57.231 56.100 -0.300 0.000 0.981 267 R CB -0.319 29.836 30.300 -0.241 0.000 0.870 267 R HN 0.551 nan 8.270 nan 0.000 0.451 268 L N -1.137 119.974 121.223 -0.186 0.000 2.221 268 L HA 0.051 4.381 4.340 -0.016 0.000 0.202 268 L C 2.066 178.896 176.870 -0.066 0.000 1.074 268 L CA 0.663 55.423 54.840 -0.133 0.000 0.795 268 L CB -0.069 41.921 42.059 -0.116 0.000 0.960 268 L HN 0.037 nan 8.230 nan 0.000 0.458 269 S N -1.411 114.293 115.700 0.007 0.000 2.377 269 S HA -0.035 4.426 4.470 -0.016 0.000 0.223 269 S C 0.214 174.974 174.600 0.266 0.000 1.030 269 S CA 0.290 58.574 58.200 0.140 0.000 0.970 269 S CB -0.174 63.164 63.200 0.230 0.000 0.830 269 S HN 0.191 nan 8.310 nan 0.000 0.473 270 W N 1.634 122.913 121.300 -0.035 0.000 2.170 270 W HA 0.534 5.184 4.660 -0.017 0.000 0.336 270 W C 1.381 177.904 176.519 0.007 0.000 1.283 270 W CA -0.630 56.719 57.345 0.007 0.000 1.224 270 W CB -0.187 29.295 29.460 0.036 0.000 1.132 270 W HN 0.214 nan 8.180 nan 0.000 0.571 271 G N 0.730 109.664 108.800 0.223 0.000 2.894 271 G HA2 -0.020 3.931 3.960 -0.016 0.000 0.202 271 G HA3 -0.020 3.931 3.960 -0.016 0.000 0.202 271 G C 1.179 176.204 174.900 0.208 0.000 1.130 271 G CA -0.100 45.116 45.100 0.193 0.000 0.820 271 G HN 0.399 nan 8.290 nan 0.000 0.647 272 L N 0.611 121.914 121.223 0.133 0.000 2.017 272 L HA 0.015 4.345 4.340 -0.016 0.000 0.208 272 L C 2.352 179.331 176.870 0.183 0.000 1.073 272 L CA 1.325 56.234 54.840 0.115 0.000 0.745 272 L CB -0.190 41.895 42.059 0.042 0.000 0.894 272 L HN 0.222 nan 8.230 nan 0.000 0.432 273 E N -1.065 119.291 120.200 0.260 0.000 2.463 273 E HA -0.004 4.337 4.350 -0.016 0.000 0.193 273 E C 0.376 177.163 176.600 0.312 0.000 1.041 273 E CA -0.158 56.479 56.400 0.395 0.000 0.879 273 E CB -0.092 29.997 29.700 0.649 0.000 0.997 273 E HN 0.149 nan 8.360 nan 0.000 0.478 274 N N 1.448 120.324 118.700 0.293 0.000 3.103 274 N HA 0.050 4.780 4.740 -0.016 0.000 0.305 274 N C -0.245 175.353 175.510 0.146 0.000 1.232 274 N CA 0.066 53.237 53.050 0.201 0.000 1.190 274 N CB -0.215 38.407 38.487 0.226 0.000 1.461 274 N HN 0.253 nan 8.380 nan 0.000 0.538 275 N N 0.723 119.430 118.700 0.012 0.000 2.244 275 N HA -0.082 4.648 4.740 -0.016 0.000 0.183 275 N C 1.772 177.291 175.510 0.016 0.000 1.016 275 N CA 0.561 53.607 53.050 -0.006 0.000 0.866 275 N CB 0.333 38.744 38.487 -0.126 0.000 0.980 275 N HN 0.432 nan 8.380 nan 0.000 0.430 276 I N -0.123 120.447 120.570 0.000 0.000 2.361 276 I HA -0.292 3.868 4.170 -0.016 0.000 0.251 276 I C 1.915 178.115 176.117 0.139 0.000 1.133 276 I CA 1.151 62.472 61.300 0.035 0.000 1.413 276 I CB 0.027 38.028 38.000 0.003 0.000 1.073 276 I HN 0.194 nan 8.210 nan 0.000 0.424 277 Y N 1.708 122.049 120.300 0.069 0.000 2.243 277 Y HA -0.177 4.364 4.550 -0.016 0.000 0.293 277 Y C 2.279 178.324 175.900 0.242 0.000 1.124 277 Y CA 1.520 59.706 58.100 0.145 0.000 1.159 277 Y CB -0.366 38.145 38.460 0.084 0.000 1.008 277 Y HN 0.220 nan 8.280 nan 0.000 0.527 278 N N 0.689 119.509 118.700 0.201 0.000 2.205 278 N HA -0.190 4.541 4.740 -0.016 0.000 0.186 278 N C 1.875 177.402 175.510 0.028 0.000 1.015 278 N CA 1.345 54.471 53.050 0.127 0.000 0.862 278 N CB -0.683 37.887 38.487 0.138 0.000 0.986 278 N HN 0.417 nan 8.380 nan 0.000 0.429 279 L N 0.803 122.033 121.223 0.013 0.000 2.081 279 L HA -0.062 4.269 4.340 -0.016 0.000 0.212 279 L C 1.842 178.669 176.870 -0.071 0.000 1.080 279 L CA 1.880 56.704 54.840 -0.026 0.000 0.754 279 L CB -0.839 41.202 42.059 -0.029 0.000 0.893 279 L HN 0.167 nan 8.230 nan 0.000 0.433 280 G N -3.325 105.407 108.800 -0.112 0.000 2.887 280 G HA2 -0.020 3.930 3.960 -0.016 0.000 0.211 280 G HA3 -0.020 3.930 3.960 -0.016 0.000 0.211 280 G C -0.185 174.403 174.900 -0.520 0.000 1.152 280 G CA 0.138 45.068 45.100 -0.283 0.000 0.769 280 G HN 0.601 nan 8.290 nan 0.000 0.541 281 H N 0.067 119.045 119.070 -0.152 0.000 2.535 281 H HA 0.345 4.892 4.556 -0.016 0.000 0.232 281 H C -0.003 175.323 175.328 -0.004 0.000 1.405 281 H CA -0.833 55.156 56.048 -0.097 0.000 1.224 281 H CB 0.227 29.797 29.762 -0.319 0.000 1.763 281 H HN 0.047 nan 8.280 nan 0.000 0.529 282 R N 0.751 121.265 120.500 0.022 0.000 2.537 282 R HA 0.179 4.509 4.340 -0.016 0.000 0.281 282 R C 0.812 177.108 176.300 -0.005 0.000 0.988 282 R CA 0.805 56.904 56.100 -0.001 0.000 1.077 282 R CB 0.189 30.472 30.300 -0.029 0.000 0.932 282 R HN 0.771 nan 8.270 nan 0.000 0.409 283 G N 3.464 112.224 108.800 -0.067 0.000 2.372 283 G HA2 -0.283 3.667 3.960 -0.016 0.000 0.290 283 G HA3 -0.283 3.667 3.960 -0.016 0.000 0.290 283 G C 0.271 175.142 174.900 -0.050 0.000 0.965 283 G CA 0.784 45.818 45.100 -0.111 0.000 1.263 283 G HN 0.903 nan 8.290 nan 0.000 0.498 284 Y N -1.767 118.568 120.300 0.058 0.000 2.571 284 Y HA 0.285 4.825 4.550 -0.016 0.000 0.294 284 Y C 1.949 177.881 175.900 0.055 0.000 1.141 284 Y CA 0.679 58.820 58.100 0.069 0.000 1.308 284 Y CB -0.447 38.091 38.460 0.130 0.000 1.002 284 Y HN 0.188 nan 8.280 nan 0.000 0.551 285 V N 0.997 120.950 119.914 0.066 0.000 2.302 285 V HA -0.162 3.948 4.120 -0.016 0.000 0.243 285 V C 2.720 178.851 176.094 0.061 0.000 1.036 285 V CA 1.847 64.202 62.300 0.091 0.000 1.020 285 V CB -1.216 30.603 31.823 -0.006 0.000 0.657 285 V HN 0.538 nan 8.190 nan 0.000 0.453 286 A N -0.632 122.200 122.820 0.019 0.000 2.014 286 A HA -0.046 4.264 4.320 -0.016 0.000 0.218 286 A C 1.484 179.083 177.584 0.024 0.000 1.163 286 A CA 0.979 53.025 52.037 0.015 0.000 0.652 286 A CB -0.073 18.925 19.000 -0.004 0.000 0.808 286 A HN 0.440 nan 8.150 nan 0.000 0.449 287 K N 0.599 121.021 120.400 0.035 0.000 2.616 287 K HA 0.380 4.690 4.320 -0.016 0.000 0.241 287 K C -3.202 173.441 176.600 0.071 0.000 0.961 287 K CA -2.387 53.919 56.287 0.031 0.000 0.942 287 K CB 1.500 33.999 32.500 -0.002 0.000 1.153 287 K HN -0.068 nan 8.250 nan 0.000 0.452 288 P HA -0.002 nan 4.420 nan 0.000 0.262 288 P C 0.571 177.933 177.300 0.103 0.000 1.182 288 P CA 1.116 64.278 63.100 0.103 0.000 0.761 288 P CB 0.802 32.544 31.700 0.070 0.000 0.795 289 G N 2.082 110.971 108.800 0.149 0.000 2.267 289 G HA2 -0.041 3.909 3.960 -0.016 0.000 0.257 289 G HA3 -0.041 3.909 3.960 -0.016 0.000 0.257 289 G C 0.569 175.617 174.900 0.246 0.000 0.998 289 G CA 0.327 45.548 45.100 0.201 0.000 0.620 289 G HN 1.055 nan 8.290 nan 0.000 0.529 290 G N -0.737 108.151 108.800 0.147 0.000 2.814 290 G HA2 0.282 4.232 3.960 -0.016 0.000 0.677 290 G HA3 0.282 4.232 3.960 -0.016 0.000 0.677 290 G C -0.421 174.363 174.900 -0.194 0.000 1.429 290 G CA 0.775 45.922 45.100 0.078 0.000 0.868 290 G HN 1.623 nan 8.290 nan 0.000 0.553 291 E N -0.224 119.884 120.200 -0.152 0.000 2.257 291 E HA 0.479 4.819 4.350 -0.016 0.000 0.278 291 E C 1.272 177.749 176.600 -0.204 0.000 1.049 291 E CA 0.095 56.367 56.400 -0.213 0.000 0.876 291 E CB 0.205 29.844 29.700 -0.103 0.000 1.035 291 E HN 0.564 nan 8.360 nan 0.000 0.419 292 H N 1.982 120.995 119.070 -0.095 0.000 2.482 292 H HA 0.056 4.602 4.556 -0.016 0.000 0.286 292 H C 0.001 175.251 175.328 -0.131 0.000 1.017 292 H CA 0.534 56.484 56.048 -0.163 0.000 1.322 292 H CB 0.368 30.047 29.762 -0.139 0.000 1.426 292 H HN 0.449 nan 8.280 nan 0.000 0.546 293 D N 0.404 120.809 120.400 0.009 0.000 2.336 293 D HA 0.186 4.817 4.640 -0.016 0.000 0.249 293 D C 0.960 177.237 176.300 -0.038 0.000 1.213 293 D CA 0.059 54.047 54.000 -0.021 0.000 0.870 293 D CB 0.965 41.754 40.800 -0.018 0.000 1.076 293 D HN 0.307 nan 8.370 nan 0.000 0.483 294 A N 3.548 126.338 122.820 -0.050 0.000 2.070 294 A HA 0.170 4.481 4.320 -0.016 0.000 0.220 294 A C 1.815 179.382 177.584 -0.028 0.000 1.159 294 A CA 0.891 52.901 52.037 -0.045 0.000 0.656 294 A CB -0.702 18.263 19.000 -0.058 0.000 0.800 294 A HN 1.092 nan 8.150 nan 0.000 0.453 295 G N -1.369 107.414 108.800 -0.029 0.000 2.225 295 G HA2 -0.181 3.770 3.960 -0.016 0.000 0.264 295 G HA3 -0.181 3.770 3.960 -0.016 0.000 0.264 295 G C -0.204 174.695 174.900 -0.002 0.000 1.060 295 G CA 0.331 45.422 45.100 -0.015 0.000 0.833 295 G HN 0.600 nan 8.290 nan 0.000 0.498 296 L N 0.585 121.800 121.223 -0.013 0.000 2.343 296 L HA 0.424 4.754 4.340 -0.016 0.000 0.278 296 L C 1.868 178.735 176.870 -0.005 0.000 0.996 296 L CA -0.401 54.451 54.840 0.021 0.000 0.831 296 L CB 1.485 43.568 42.059 0.040 0.000 1.232 296 L HN 0.345 nan 8.230 nan 0.000 0.413 297 T N -1.157 113.424 114.554 0.044 0.000 2.788 297 T HA -0.269 4.072 4.350 -0.016 0.000 0.268 297 T C 1.687 176.413 174.700 0.043 0.000 1.044 297 T CA 1.726 63.843 62.100 0.029 0.000 1.139 297 T CB -0.470 68.417 68.868 0.032 0.000 0.867 297 T HN 0.670 nan 8.240 nan 0.000 0.454 298 Y N 1.861 122.164 120.300 0.005 0.000 2.293 298 Y HA 0.100 4.641 4.550 -0.016 0.000 0.291 298 Y C 2.067 178.028 175.900 0.101 0.000 1.137 298 Y CA 0.237 58.368 58.100 0.052 0.000 1.202 298 Y CB -0.560 37.950 38.460 0.083 0.000 0.990 298 Y HN 0.072 nan 8.280 nan 0.000 0.537 299 I N 1.454 121.587 120.570 -0.729 0.000 2.163 299 I HA -0.263 3.897 4.170 -0.016 0.000 0.243 299 I C 2.184 178.151 176.117 -0.250 0.000 1.085 299 I CA 1.682 62.610 61.300 -0.620 0.000 1.347 299 I CB -1.085 36.625 38.000 -0.484 0.000 1.044 299 I HN 0.338 nan 8.210 nan 0.000 0.408 300 K N 0.381 120.690 120.400 -0.151 0.000 2.148 300 K HA -0.157 4.153 4.320 -0.016 0.000 0.204 300 K C 1.706 178.288 176.600 -0.030 0.000 1.050 300 K CA 1.246 57.488 56.287 -0.076 0.000 0.942 300 K CB -0.066 32.402 32.500 -0.053 0.000 0.724 300 K HN 0.236 nan 8.250 nan 0.000 0.446 301 D N 0.761 121.162 120.400 0.002 0.000 2.097 301 D HA -0.133 4.498 4.640 -0.016 0.000 0.197 301 D C 1.707 178.068 176.300 0.102 0.000 0.984 301 D CA 0.753 54.785 54.000 0.054 0.000 0.826 301 D CB -0.110 40.731 40.800 0.069 0.000 0.973 301 D HN -0.017 nan 8.370 nan 0.000 0.460 302 L N 0.608 121.913 121.223 0.136 0.000 2.093 302 L HA 0.037 4.367 4.340 -0.016 0.000 0.208 302 L C 2.015 178.906 176.870 0.035 0.000 1.085 302 L CA 1.338 56.256 54.840 0.130 0.000 0.755 302 L CB -0.637 41.495 42.059 0.121 0.000 0.904 302 L HN -0.028 nan 8.230 nan 0.000 0.435 303 A N -0.685 122.128 122.820 -0.012 0.000 1.972 303 A HA -0.028 4.282 4.320 -0.016 0.000 0.219 303 A C 2.244 179.824 177.584 -0.007 0.000 1.169 303 A CA 1.545 53.566 52.037 -0.026 0.000 0.635 303 A CB -0.834 18.133 19.000 -0.054 0.000 0.810 303 A HN 0.508 nan 8.150 nan 0.000 0.446 304 A N -2.079 120.744 122.820 0.006 0.000 2.308 304 A HA 0.446 4.756 4.320 -0.016 0.000 0.217 304 A C 1.618 179.217 177.584 0.024 0.000 1.216 304 A CA 1.060 53.103 52.037 0.010 0.000 0.864 304 A CB -0.677 18.327 19.000 0.007 0.000 0.902 304 A HN 1.875 nan 8.150 nan 0.000 0.499 305 G N 0.692 109.516 108.800 0.040 0.000 2.182 305 G HA2 -0.267 3.683 3.960 -0.016 0.000 0.248 305 G HA3 -0.267 3.683 3.960 -0.016 0.000 0.248 305 G C 0.330 175.269 174.900 0.065 0.000 1.042 305 G CA 0.599 45.729 45.100 0.051 0.000 0.775 305 G HN 0.958 nan 8.290 nan 0.000 0.501 306 K N -0.733 119.715 120.400 0.080 0.000 2.592 306 K HA 0.297 4.607 4.320 -0.016 0.000 0.203 306 K C 0.311 176.966 176.600 0.091 0.000 1.070 306 K CA -0.921 55.405 56.287 0.065 0.000 1.062 306 K CB 0.540 33.058 32.500 0.029 0.000 0.814 306 K HN 0.312 nan 8.250 nan 0.000 0.502 307 Y N 3.342 123.650 120.300 0.014 0.000 2.745 307 Y HA -0.039 4.501 4.550 -0.016 0.000 0.335 307 Y C -0.509 175.381 175.900 -0.017 0.000 1.212 307 Y CA 0.719 58.833 58.100 0.024 0.000 1.535 307 Y CB 0.426 38.925 38.460 0.065 0.000 1.220 307 Y HN 0.107 nan 8.280 nan 0.000 0.531 308 K N 8.034 128.235 120.400 -0.331 0.000 2.601 308 K HA 0.345 4.656 4.320 -0.016 0.000 0.249 308 K C -1.709 174.594 176.600 -0.494 0.000 0.966 308 K CA -0.647 55.462 56.287 -0.298 0.000 0.827 308 K CB 0.869 33.271 32.500 -0.162 0.000 1.178 308 K HN 0.743 nan 8.250 nan 0.000 0.437 309 L N 5.803 126.680 121.223 -0.578 0.000 2.397 309 L HA 0.239 4.570 4.340 -0.016 0.000 0.271 309 L C -1.534 174.919 176.870 -0.695 0.000 1.148 309 L CA -1.877 52.445 54.840 -0.862 0.000 0.825 309 L CB 0.754 42.033 42.059 -1.300 0.000 1.117 309 L HN 0.525 nan 8.230 nan 0.000 0.456 310 P HA -0.157 nan 4.420 nan 0.000 0.219 310 P C 0.673 177.958 177.300 -0.025 0.000 1.146 310 P CA 1.274 64.262 63.100 -0.187 0.000 0.808 310 P CB 0.025 31.730 31.700 0.008 0.000 0.779 311 W N -1.260 120.062 121.300 0.037 0.000 3.239 311 W HA 0.400 5.050 4.660 -0.016 0.000 0.348 311 W C 1.191 177.761 176.519 0.084 0.000 1.183 311 W CA -0.371 57.024 57.345 0.084 0.000 1.819 311 W CB -1.105 28.394 29.460 0.065 0.000 1.091 311 W HN -0.113 nan 8.180 nan 0.000 0.629 312 E N 1.367 121.471 120.200 -0.160 0.000 2.130 312 E HA -0.228 4.112 4.350 -0.016 0.000 0.196 312 E C 1.128 177.729 176.600 0.001 0.000 0.998 312 E CA 1.761 58.108 56.400 -0.088 0.000 0.806 312 E CB -0.107 29.495 29.700 -0.164 0.000 0.738 312 E HN 0.275 nan 8.360 nan 0.000 0.459 313 D N -0.500 119.874 120.400 -0.043 0.000 2.264 313 D HA -0.094 4.537 4.640 -0.016 0.000 0.208 313 D C 1.183 177.328 176.300 -0.258 0.000 0.966 313 D CA 0.956 54.852 54.000 -0.172 0.000 0.864 313 D CB 0.002 40.638 40.800 -0.273 0.000 0.933 313 D HN 0.334 nan 8.370 nan 0.000 0.499 314 H N -0.897 118.231 119.070 0.096 0.000 2.542 314 H HA 0.240 4.787 4.556 -0.016 0.000 0.283 314 H C 0.568 175.961 175.328 0.108 0.000 1.059 314 H CA -0.155 55.949 56.048 0.094 0.000 1.162 314 H CB 0.441 30.262 29.762 0.098 0.000 1.539 314 H HN 0.113 nan 8.280 nan 0.000 0.543 315 M N 0.912 120.632 119.600 0.199 0.000 2.228 315 M HA 0.036 4.506 4.480 -0.016 0.000 0.351 315 M C 1.344 177.708 176.300 0.108 0.000 1.233 315 M CA 0.346 55.753 55.300 0.178 0.000 1.129 315 M CB 1.432 34.149 32.600 0.194 0.000 1.604 315 M HN 0.033 nan 8.290 nan 0.000 0.457 316 K N 2.375 122.829 120.400 0.090 0.000 2.044 316 K HA 0.128 4.438 4.320 -0.016 0.000 0.204 316 K C 0.126 176.751 176.600 0.041 0.000 1.049 316 K CA 1.005 57.325 56.287 0.055 0.000 0.945 316 K CB 0.173 32.697 32.500 0.040 0.000 0.724 316 K HN 0.557 nan 8.250 nan 0.000 0.440 317 I N 1.603 122.203 120.570 0.049 0.000 2.330 317 I HA 0.127 4.288 4.170 -0.016 0.000 0.286 317 I C 0.213 176.359 176.117 0.048 0.000 1.025 317 I CA -0.081 61.241 61.300 0.038 0.000 1.197 317 I CB 1.325 39.342 38.000 0.028 0.000 1.358 317 I HN -0.015 nan 8.210 nan 0.000 0.467 318 K N 3.895 124.318 120.400 0.037 0.000 2.520 318 K HA 0.184 4.494 4.320 -0.016 0.000 0.206 318 K C -0.921 175.694 176.600 0.026 0.000 1.122 318 K CA -0.169 56.140 56.287 0.037 0.000 1.045 318 K CB 0.673 33.193 32.500 0.034 0.000 0.932 318 K HN 0.748 nan 8.250 nan 0.000 0.571 319 D N -2.596 117.819 120.400 0.024 0.000 2.664 319 D HA 0.201 4.831 4.640 -0.016 0.000 0.292 319 D C 0.287 176.617 176.300 0.050 0.000 1.214 319 D CA -0.858 53.156 54.000 0.024 0.000 0.932 319 D CB 0.558 41.364 40.800 0.010 0.000 1.420 319 D HN -0.131 nan 8.370 nan 0.000 0.471 320 G N -1.163 107.685 108.800 0.080 0.000 3.609 320 G HA2 0.192 4.143 3.960 -0.016 0.000 0.280 320 G HA3 0.192 4.143 3.960 -0.016 0.000 0.280 320 G C 0.882 175.901 174.900 0.198 0.000 1.155 320 G CA 0.295 45.514 45.100 0.198 0.000 0.876 320 G HN 0.475 nan 8.290 nan 0.000 0.535 321 S N 0.025 115.767 115.700 0.071 0.000 2.423 321 S HA -0.057 4.403 4.470 -0.016 0.000 0.231 321 S C 2.157 176.733 174.600 -0.039 0.000 1.014 321 S CA 0.502 58.704 58.200 0.004 0.000 0.965 321 S CB -0.193 62.993 63.200 -0.024 0.000 0.785 321 S HN 0.304 nan 8.310 nan 0.000 0.495 322 I N -0.247 120.292 120.570 -0.051 0.000 2.454 322 I HA -0.108 4.053 4.170 -0.016 0.000 0.254 322 I C 1.125 177.044 176.117 -0.329 0.000 1.156 322 I CA 1.207 62.395 61.300 -0.188 0.000 1.433 322 I CB 0.017 37.880 38.000 -0.229 0.000 1.082 322 I HN 0.268 nan 8.210 nan 0.000 0.432 323 Y N 0.344 120.586 120.300 -0.097 0.000 2.485 323 Y HA 0.341 4.881 4.550 -0.016 0.000 0.260 323 Y C 1.483 177.166 175.900 -0.362 0.000 1.173 323 Y CA 0.326 58.317 58.100 -0.182 0.000 1.252 323 Y CB 0.527 38.923 38.460 -0.106 0.000 1.123 323 Y HN 0.215 nan 8.280 nan 0.000 0.524 324 G N -0.635 108.061 108.800 -0.173 0.000 2.142 324 G HA2 -0.296 3.655 3.960 -0.016 0.000 0.225 324 G HA3 -0.296 3.655 3.960 -0.016 0.000 0.225 324 G C -0.547 174.181 174.900 -0.288 0.000 1.015 324 G CA -0.497 44.465 45.100 -0.229 0.000 0.716 324 G HN 0.231 nan 8.290 nan 0.000 0.508 325 Y N 1.011 121.282 120.300 -0.048 0.000 2.323 325 Y HA 0.524 5.064 4.550 -0.016 0.000 0.331 325 Y C -1.299 174.430 175.900 -0.285 0.000 1.092 325 Y CA -2.499 55.502 58.100 -0.166 0.000 1.150 325 Y CB 1.160 39.566 38.460 -0.090 0.000 1.200 325 Y HN 0.032 nan 8.280 nan 0.000 0.472 326 P HA 0.030 nan 4.420 nan 0.000 0.269 326 P C 0.416 177.535 177.300 -0.302 0.000 1.215 326 P CA -0.091 62.810 63.100 -0.331 0.000 0.780 326 P CB 0.955 32.392 31.700 -0.438 0.000 0.898 327 T N -3.840 110.619 114.554 -0.158 0.000 3.086 327 T HA 0.011 4.351 4.350 -0.016 0.000 0.250 327 T C 1.212 175.878 174.700 -0.056 0.000 1.074 327 T CA 0.655 62.703 62.100 -0.087 0.000 0.988 327 T CB -1.019 67.820 68.868 -0.048 0.000 0.988 327 T HN 0.477 nan 8.240 nan 0.000 0.530 328 T N -1.733 112.781 114.554 -0.068 0.000 3.054 328 T HA 0.502 4.842 4.350 -0.016 0.000 0.259 328 T C 1.519 176.248 174.700 0.047 0.000 1.092 328 T CA 0.402 62.495 62.100 -0.011 0.000 1.121 328 T CB -0.491 68.370 68.868 -0.011 0.000 0.912 328 T HN 1.037 nan 8.240 nan 0.000 0.489 329 G N 0.599 109.454 108.800 0.091 0.000 2.568 329 G HA2 0.336 4.287 3.960 -0.016 0.000 0.222 329 G HA3 0.336 4.287 3.960 -0.016 0.000 0.222 329 G C 0.416 175.509 174.900 0.323 0.000 1.321 329 G CA -0.189 45.058 45.100 0.246 0.000 0.893 329 G HN 1.829 nan 8.290 nan 0.000 0.569 330 G N -0.740 108.204 108.800 0.239 0.000 2.645 330 G HA2 0.193 4.144 3.960 -0.016 0.000 0.239 330 G HA3 0.193 4.144 3.960 -0.016 0.000 0.239 330 G C 0.090 175.050 174.900 0.099 0.000 1.331 330 G CA 1.182 46.373 45.100 0.153 0.000 0.890 330 G HN 2.116 nan 8.290 nan 0.000 0.572 331 R N 0.439 120.954 120.500 0.025 0.000 2.234 331 R HA 0.657 4.987 4.340 -0.016 0.000 0.324 331 R C -0.077 176.251 176.300 0.046 0.000 1.054 331 R CA -0.053 55.993 56.100 -0.090 0.000 0.912 331 R CB -0.416 29.838 30.300 -0.076 0.000 1.030 331 R HN 0.992 nan 8.270 nan 0.000 0.455 332 F N 0.457 120.408 119.950 0.001 0.000 2.643 332 F HA 0.711 5.228 4.527 -0.016 0.000 0.314 332 F C 0.726 176.549 175.800 0.038 0.000 1.096 332 F CA -1.018 56.997 58.000 0.024 0.000 0.953 332 F CB 1.365 40.390 39.000 0.042 0.000 1.345 332 F HN 0.542 nan 8.300 nan 0.000 0.468 333 G N 0.880 109.868 108.800 0.312 0.000 2.130 333 G HA2 -0.177 3.773 3.960 -0.016 0.000 0.216 333 G HA3 -0.177 3.773 3.960 -0.016 0.000 0.216 333 G C 0.010 174.983 174.900 0.122 0.000 0.999 333 G CA -0.119 45.118 45.100 0.229 0.000 0.686 333 G HN 0.932 nan 8.290 nan 0.000 0.515 334 K N 0.000 120.459 120.400 0.098 0.000 2.780 334 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 334 K CA 0.000 56.329 56.287 0.069 0.000 0.838 334 K CB 0.000 32.534 32.500 0.057 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543