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 2c7r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIG DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 I N -1.350 119.152 120.570 -0.114 0.000 2.947 2 I HA 0.715 4.885 4.170 -0.001 0.000 0.314 2 I C -0.347 175.729 176.117 -0.068 0.000 1.028 2 I CA -0.608 60.643 61.300 -0.082 0.000 1.077 2 I CB 1.741 39.682 38.000 -0.097 0.000 1.274 2 I HN 0.908 nan 8.210 nan 0.000 0.485 3 E N 3.226 123.402 120.200 -0.040 0.000 2.283 3 E HA 0.333 4.683 4.350 -0.001 0.000 0.278 3 E C -1.364 175.226 176.600 -0.016 0.000 1.027 3 E CA -0.652 55.736 56.400 -0.020 0.000 0.843 3 E CB 1.339 31.034 29.700 -0.008 0.000 1.062 3 E HN 0.525 nan 8.360 nan 0.000 0.401 4 I N 5.355 125.933 120.570 0.013 0.000 2.382 4 I HA 0.136 4.306 4.170 -0.001 0.000 0.285 4 I C 0.819 176.984 176.117 0.080 0.000 1.007 4 I CA -0.437 60.897 61.300 0.057 0.000 1.142 4 I CB 1.279 39.342 38.000 0.106 0.000 1.289 4 I HN 0.721 nan 8.210 nan 0.000 0.453 5 K N 2.969 123.418 120.400 0.081 0.000 2.044 5 K HA -0.030 4.290 4.320 -0.001 0.000 0.204 5 K C -0.237 176.427 176.600 0.106 0.000 1.049 5 K CA 1.028 57.361 56.287 0.077 0.000 0.945 5 K CB 0.135 32.667 32.500 0.054 0.000 0.724 5 K HN 0.554 nan 8.250 nan 0.000 0.440 6 D N 2.199 122.703 120.400 0.174 0.000 2.393 6 D HA 0.047 4.687 4.640 -0.001 0.000 0.232 6 D C -0.648 175.727 176.300 0.126 0.000 1.192 6 D CA -0.099 53.994 54.000 0.155 0.000 0.882 6 D CB 0.804 41.723 40.800 0.198 0.000 1.038 6 D HN -0.234 nan 8.370 nan 0.000 0.499 7 K N 3.290 123.729 120.400 0.067 0.000 2.054 7 K HA -0.006 4.314 4.320 -0.001 0.000 0.242 7 K C 0.934 177.522 176.600 -0.021 0.000 1.157 7 K CA -0.007 56.303 56.287 0.040 0.000 1.079 7 K CB 0.390 32.918 32.500 0.047 0.000 1.331 7 K HN 0.454 nan 8.250 nan 0.000 0.317 8 Q N 0.552 120.282 119.800 -0.117 0.000 2.297 8 Q HA -0.098 4.242 4.340 -0.001 0.000 0.208 8 Q C 1.220 177.172 176.000 -0.079 0.000 0.981 8 Q CA 1.128 56.817 55.803 -0.190 0.000 0.876 8 Q CB 0.106 28.574 28.738 -0.450 0.000 0.921 8 Q HN 0.510 nan 8.270 nan 0.000 0.446 9 L N 0.534 121.741 121.223 -0.026 0.000 2.700 9 L HA 0.145 4.485 4.340 -0.001 0.000 0.234 9 L C 0.314 177.217 176.870 0.055 0.000 1.156 9 L CA -0.291 54.564 54.840 0.024 0.000 0.946 9 L CB 0.170 42.252 42.059 0.039 0.000 1.216 9 L HN -0.116 nan 8.230 nan 0.000 0.493 10 T N 0.807 115.387 114.554 0.042 0.000 2.933 10 T HA 0.205 4.555 4.350 -0.001 0.000 0.306 10 T C 1.294 176.028 174.700 0.057 0.000 1.045 10 T CA 1.251 63.384 62.100 0.055 0.000 1.143 10 T CB 0.893 69.785 68.868 0.041 0.000 1.003 10 T HN 0.631 nan 8.240 nan 0.000 0.540 11 G N 2.277 111.119 108.800 0.069 0.000 2.199 11 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.254 11 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.254 11 G C 0.069 175.017 174.900 0.080 0.000 0.982 11 G CA -0.239 44.899 45.100 0.064 0.000 0.632 11 G HN 0.657 nan 8.290 nan 0.000 0.529 12 L N 0.453 121.741 121.223 0.108 0.000 2.325 12 L HA 0.671 5.011 4.340 -0.001 0.000 0.279 12 L C 0.845 177.836 176.870 0.201 0.000 1.054 12 L CA -0.962 53.962 54.840 0.139 0.000 0.804 12 L CB 1.342 43.485 42.059 0.141 0.000 1.200 12 L HN 0.101 nan 8.230 nan 0.000 0.436 13 R N 2.465 123.082 120.500 0.195 0.000 2.474 13 R HA 0.677 5.016 4.340 -0.001 0.000 0.295 13 R C -1.036 175.457 176.300 0.321 0.000 0.980 13 R CA -0.423 55.795 56.100 0.198 0.000 0.934 13 R CB 1.636 32.011 30.300 0.124 0.000 1.101 13 R HN 0.456 nan 8.270 nan 0.000 0.469 14 F N 0.598 120.618 119.950 0.117 0.000 2.643 14 F HA 0.670 5.197 4.527 -0.001 0.000 0.314 14 F C -0.987 174.808 175.800 -0.009 0.000 1.096 14 F CA -1.651 56.405 58.000 0.092 0.000 0.953 14 F CB 1.106 40.164 39.000 0.097 0.000 1.345 14 F HN 0.420 nan 8.300 nan 0.000 0.468 15 I N -0.183 120.364 120.570 -0.039 0.000 2.603 15 I HA 0.604 4.773 4.170 -0.001 0.000 0.300 15 I C -1.372 174.749 176.117 0.008 0.000 1.017 15 I CA -0.598 60.601 61.300 -0.169 0.000 1.098 15 I CB 2.045 39.866 38.000 -0.299 0.000 1.279 15 I HN 0.595 nan 8.210 nan 0.000 0.437 16 D N 6.396 126.755 120.400 -0.068 0.000 2.493 16 D HA 0.424 5.064 4.640 -0.001 0.000 0.235 16 D C -0.514 175.671 176.300 -0.191 0.000 1.117 16 D CA -0.192 53.785 54.000 -0.038 0.000 0.930 16 D CB 0.496 41.310 40.800 0.024 0.000 1.010 16 D HN 0.513 nan 8.370 nan 0.000 0.514 17 L N 2.498 123.606 121.223 -0.191 0.000 2.395 17 L HA 0.298 4.638 4.340 -0.001 0.000 0.269 17 L C 0.497 177.250 176.870 -0.196 0.000 1.133 17 L CA -0.877 53.769 54.840 -0.323 0.000 0.812 17 L CB 0.364 42.237 42.059 -0.311 0.000 1.125 17 L HN 0.333 nan 8.230 nan 0.000 0.452 18 F N 0.480 120.348 119.950 -0.136 0.000 3.004 18 F HA -0.300 4.227 4.527 -0.001 0.000 0.264 18 F C 1.575 177.346 175.800 -0.048 0.000 0.979 18 F CA 0.523 58.470 58.000 -0.089 0.000 0.896 18 F CB -1.911 37.063 39.000 -0.043 0.000 0.813 18 F HN 0.630 nan 8.300 nan 0.000 0.804 19 A N 0.298 123.091 122.820 -0.046 0.000 1.903 19 A HA 0.138 4.458 4.320 -0.001 0.000 0.219 19 A C 2.593 180.285 177.584 0.180 0.000 1.191 19 A CA 2.647 54.684 52.037 -0.001 0.000 0.638 19 A CB -1.136 17.648 19.000 -0.360 0.000 0.823 19 A HN 2.025 nan 8.150 nan 0.000 0.451 20 G N -1.368 107.522 108.800 0.151 0.000 2.591 20 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.298 20 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.298 20 G C 0.818 175.905 174.900 0.312 0.000 1.195 20 G CA 0.549 45.767 45.100 0.198 0.000 0.989 20 G HN 0.839 nan 8.290 nan 0.000 0.551 21 L N 2.107 123.499 121.223 0.282 0.000 2.395 21 L HA 0.371 4.711 4.340 -0.001 0.000 0.218 21 L C 2.238 179.500 176.870 0.654 0.000 1.130 21 L CA 1.139 56.200 54.840 0.367 0.000 0.826 21 L CB -0.326 41.726 42.059 -0.011 0.000 0.941 21 L HN 2.030 nan 8.230 nan 0.000 0.451 22 G N -0.632 108.523 108.800 0.591 0.000 2.164 22 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.212 22 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.212 22 G C 0.826 175.967 174.900 0.402 0.000 1.031 22 G CA 0.049 45.475 45.100 0.543 0.000 0.730 22 G HN 0.405 nan 8.290 nan 0.000 0.501 23 G N -0.053 108.951 108.800 0.340 0.000 2.442 23 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.219 23 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.219 23 G C 1.448 176.333 174.900 -0.024 0.000 1.141 23 G CA 1.513 46.662 45.100 0.083 0.000 0.763 23 G HN 0.494 nan 8.290 nan 0.000 0.554 24 F N 0.481 120.432 119.950 0.001 0.000 2.171 24 F HA 0.055 4.582 4.527 -0.001 0.000 0.300 24 F C 2.766 178.516 175.800 -0.084 0.000 1.090 24 F CA 1.455 59.398 58.000 -0.095 0.000 1.293 24 F CB -0.056 38.880 39.000 -0.106 0.000 1.013 24 F HN 0.037 nan 8.300 nan 0.000 0.486 25 R N 0.532 121.178 120.500 0.243 0.000 2.081 25 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 25 R C 2.133 178.534 176.300 0.169 0.000 1.131 25 R CA 1.350 57.595 56.100 0.243 0.000 0.960 25 R CB -0.451 29.815 30.300 -0.057 0.000 0.856 25 R HN 0.292 nan 8.270 nan 0.000 0.436 26 L N 0.156 121.480 121.223 0.168 0.000 2.017 26 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 26 L C 2.728 179.605 176.870 0.011 0.000 1.073 26 L CA 1.420 56.343 54.840 0.138 0.000 0.745 26 L CB -0.666 41.426 42.059 0.055 0.000 0.894 26 L HN 0.358 nan 8.230 nan 0.000 0.432 27 A N 0.023 122.795 122.820 -0.080 0.000 1.865 27 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 27 A C 2.206 179.741 177.584 -0.083 0.000 1.191 27 A CA 1.427 53.394 52.037 -0.117 0.000 0.623 27 A CB -0.717 18.167 19.000 -0.193 0.000 0.826 27 A HN 0.299 nan 8.150 nan 0.000 0.444 28 L N -0.391 120.737 121.223 -0.159 0.000 2.093 28 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 28 L C 2.439 179.252 176.870 -0.094 0.000 1.085 28 L CA 1.812 56.493 54.840 -0.265 0.000 0.755 28 L CB -1.260 40.251 42.059 -0.912 0.000 0.904 28 L HN 0.566 nan 8.230 nan 0.000 0.435 29 E N -0.153 120.067 120.200 0.034 0.000 2.150 29 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 29 E C 2.178 178.836 176.600 0.098 0.000 0.985 29 E CA 1.337 57.829 56.400 0.153 0.000 0.814 29 E CB 0.037 29.870 29.700 0.223 0.000 0.752 29 E HN 0.495 nan 8.360 nan 0.000 0.466 30 S N 0.004 115.740 115.700 0.059 0.000 2.447 30 S HA -0.114 4.356 4.470 -0.001 0.000 0.233 30 S C 1.900 176.534 174.600 0.057 0.000 1.006 30 S CA 0.678 58.907 58.200 0.047 0.000 0.957 30 S CB -0.264 62.943 63.200 0.010 0.000 0.773 30 S HN 0.253 nan 8.310 nan 0.000 0.507 31 C N 1.164 120.497 119.300 0.055 0.000 2.754 31 C HA 0.648 5.108 4.460 -0.001 0.000 0.276 31 C C 2.013 177.038 174.990 0.059 0.000 1.264 31 C CA -0.219 58.838 59.018 0.066 0.000 1.700 31 C CB -1.108 26.664 27.740 0.053 0.000 1.885 31 C HN 0.876 nan 8.230 nan 0.000 0.607 32 G N 0.500 109.345 108.800 0.076 0.000 2.176 32 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.232 32 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.232 32 G C 0.203 175.175 174.900 0.121 0.000 0.986 32 G CA 0.173 45.326 45.100 0.087 0.000 0.643 32 G HN 0.845 nan 8.290 nan 0.000 0.522 33 A N -0.023 122.888 122.820 0.151 0.000 2.313 33 A HA 0.665 4.985 4.320 -0.001 0.000 0.261 33 A C 0.407 178.224 177.584 0.388 0.000 1.090 33 A CA 0.683 52.877 52.037 0.262 0.000 0.807 33 A CB 0.566 19.720 19.000 0.257 0.000 1.055 33 A HN 0.853 nan 8.150 nan 0.000 0.492 34 E N 0.427 120.844 120.200 0.362 0.000 2.187 34 E HA 0.392 4.741 4.350 -0.001 0.000 0.268 34 E C -1.131 175.363 176.600 -0.177 0.000 0.896 34 E CA -0.662 55.838 56.400 0.168 0.000 0.766 34 E CB 1.371 31.120 29.700 0.083 0.000 1.142 34 E HN 0.699 nan 8.360 nan 0.000 0.408 35 C N 4.895 123.908 119.300 -0.479 0.000 2.514 35 C HA 0.333 4.792 4.460 -0.001 0.000 0.392 35 C C 1.279 176.004 174.990 -0.441 0.000 1.294 35 C CA -0.168 58.227 59.018 -1.039 0.000 1.957 35 C CB -0.450 26.813 27.740 -0.795 0.000 2.541 35 C HN 0.686 nan 8.230 nan 0.000 0.569 36 V N 3.447 123.139 119.914 -0.370 0.000 3.477 36 V HA 0.414 4.533 4.120 -0.001 0.000 0.297 36 V C -0.303 175.783 176.094 -0.012 0.000 1.433 36 V CA -0.028 62.194 62.300 -0.130 0.000 1.052 36 V CB -0.868 30.920 31.823 -0.058 0.000 0.895 36 V HN 0.856 nan 8.190 nan 0.000 0.438 37 Y N 0.707 120.856 120.300 -0.250 0.000 2.522 37 Y HA 0.615 5.165 4.550 -0.001 0.000 0.326 37 Y C -1.010 174.753 175.900 -0.229 0.000 1.198 37 Y CA -0.197 57.781 58.100 -0.204 0.000 1.112 37 Y CB 1.520 39.861 38.460 -0.197 0.000 1.342 37 Y HN 0.258 nan 8.280 nan 0.000 0.460 38 S N 5.370 120.500 115.700 -0.951 0.000 2.549 38 S HA 0.657 5.127 4.470 -0.001 0.000 0.280 38 S C -1.915 172.034 174.600 -1.086 0.000 1.109 38 S CA -0.857 56.852 58.200 -0.818 0.000 0.905 38 S CB 2.318 65.161 63.200 -0.595 0.000 1.081 38 S HN 0.787 nan 8.310 nan 0.000 0.477 39 N N 0.820 119.059 118.700 -0.769 0.000 2.336 39 N HA 0.507 5.247 4.740 -0.001 0.000 0.290 39 N C -1.996 173.248 175.510 -0.442 0.000 1.058 39 N CA -0.087 52.611 53.050 -0.586 0.000 0.865 39 N CB 2.297 40.501 38.487 -0.472 0.000 1.581 39 N HN 0.891 nan 8.380 nan 0.000 0.480 40 E N 3.243 123.265 120.200 -0.297 0.000 2.506 40 E HA 0.198 4.547 4.350 -0.001 0.000 0.308 40 E C -0.417 176.221 176.600 0.063 0.000 0.931 40 E CA -0.647 55.676 56.400 -0.128 0.000 0.800 40 E CB -0.031 29.581 29.700 -0.146 0.000 1.292 40 E HN 0.516 nan 8.360 nan 0.000 0.401 41 W N 4.453 125.712 121.300 -0.067 0.000 3.077 41 W HA 0.376 5.036 4.660 -0.000 0.000 0.266 41 W C -0.100 176.402 176.519 -0.029 0.000 1.300 41 W CA -0.047 57.271 57.345 -0.045 0.000 1.586 41 W CB -0.353 29.099 29.460 -0.013 0.000 1.103 41 W HN 0.493 nan 8.180 nan 0.000 0.652 42 D N 2.780 123.386 120.400 0.343 0.000 2.348 42 D HA -0.039 4.601 4.640 -0.001 0.000 0.253 42 D C 1.282 177.566 176.300 -0.028 0.000 1.161 42 D CA 0.186 54.228 54.000 0.071 0.000 0.876 42 D CB 1.500 42.404 40.800 0.174 0.000 1.160 42 D HN 0.045 nan 8.370 nan 0.000 0.459 43 K N 3.489 123.774 120.400 -0.192 0.000 2.020 43 K HA -0.253 4.066 4.320 -0.001 0.000 0.212 43 K C 1.311 177.717 176.600 -0.324 0.000 1.050 43 K CA 1.573 57.660 56.287 -0.333 0.000 0.929 43 K CB -0.120 32.017 32.500 -0.606 0.000 0.714 43 K HN 0.528 nan 8.250 nan 0.000 0.443 44 Y N 0.124 120.396 120.300 -0.046 0.000 2.314 44 Y HA -0.023 4.527 4.550 -0.001 0.000 0.293 44 Y C 2.371 178.231 175.900 -0.068 0.000 1.129 44 Y CA 0.862 58.880 58.100 -0.136 0.000 1.201 44 Y CB -0.506 37.711 38.460 -0.404 0.000 0.999 44 Y HN 0.207 nan 8.280 nan 0.000 0.541 45 A N 0.113 122.993 122.820 0.100 0.000 1.930 45 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 45 A C 2.101 179.790 177.584 0.176 0.000 1.175 45 A CA 1.470 53.585 52.037 0.130 0.000 0.627 45 A CB -0.594 18.482 19.000 0.126 0.000 0.815 45 A HN 0.506 nan 8.150 nan 0.000 0.443 46 Q N -0.286 119.579 119.800 0.108 0.000 2.124 46 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 46 Q C 1.917 178.022 176.000 0.175 0.000 0.977 46 Q CA 1.635 57.499 55.803 0.102 0.000 0.850 46 Q CB -0.220 28.530 28.738 0.020 0.000 0.901 46 Q HN 0.774 nan 8.270 nan 0.000 0.429 47 E N 0.203 120.505 120.200 0.170 0.000 2.051 47 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 47 E C 2.138 178.866 176.600 0.215 0.000 0.991 47 E CA 1.234 57.750 56.400 0.193 0.000 0.799 47 E CB -0.153 29.712 29.700 0.275 0.000 0.748 47 E HN 0.115 nan 8.360 nan 0.000 0.449 48 V N 0.446 120.545 119.914 0.309 0.000 2.427 48 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 48 V C 1.941 178.156 176.094 0.202 0.000 1.051 48 V CA 1.606 64.043 62.300 0.228 0.000 1.048 48 V CB -0.368 31.620 31.823 0.275 0.000 0.666 48 V HN 0.301 nan 8.190 nan 0.000 0.456 49 Y N 1.145 121.563 120.300 0.197 0.000 2.145 49 Y HA -0.246 4.303 4.550 -0.001 0.000 0.286 49 Y C 2.601 178.649 175.900 0.246 0.000 1.145 49 Y CA 2.533 60.820 58.100 0.312 0.000 1.148 49 Y CB -0.119 38.496 38.460 0.258 0.000 0.981 49 Y HN 0.436 nan 8.280 nan 0.000 0.507 50 E N -0.246 120.153 120.200 0.333 0.000 2.110 50 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 50 E C 2.296 178.917 176.600 0.035 0.000 0.988 50 E CA 1.282 57.797 56.400 0.192 0.000 0.804 50 E CB -0.252 29.535 29.700 0.145 0.000 0.745 50 E HN 0.556 nan 8.360 nan 0.000 0.458 51 M N 0.373 119.964 119.600 -0.016 0.000 2.213 51 M HA -0.152 4.328 4.480 -0.001 0.000 0.263 51 M C 1.377 177.526 176.300 -0.252 0.000 1.062 51 M CA 1.301 56.532 55.300 -0.116 0.000 1.105 51 M CB 0.110 32.637 32.600 -0.123 0.000 1.385 51 M HN 0.119 nan 8.290 nan 0.000 0.417 52 N N -1.345 117.117 118.700 -0.397 0.000 2.415 52 N HA 0.051 4.791 4.740 -0.001 0.000 0.174 52 N C 0.647 175.624 175.510 -0.887 0.000 1.048 52 N CA 0.915 53.506 53.050 -0.765 0.000 0.895 52 N CB 0.424 38.193 38.487 -1.198 0.000 1.036 52 N HN 0.310 nan 8.380 nan 0.000 0.449 53 F N -0.489 119.328 119.950 -0.223 0.000 2.728 53 F HA 0.350 4.877 4.527 -0.001 0.000 0.314 53 F C 1.590 177.347 175.800 -0.071 0.000 1.094 53 F CA 0.060 57.951 58.000 -0.182 0.000 1.217 53 F CB 0.394 39.173 39.000 -0.368 0.000 1.056 53 F HN -0.044 nan 8.300 nan 0.000 0.577 54 G N 1.218 110.065 108.800 0.078 0.000 2.148 54 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.254 54 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.254 54 G C 0.002 174.969 174.900 0.111 0.000 0.981 54 G CA 0.416 45.559 45.100 0.072 0.000 0.670 54 G HN 0.490 nan 8.290 nan 0.000 0.528 55 E N -1.009 119.304 120.200 0.188 0.000 2.367 55 E HA 0.677 5.027 4.350 -0.001 0.000 0.273 55 E C -0.662 176.068 176.600 0.216 0.000 0.903 55 E CA -1.362 55.141 56.400 0.172 0.000 0.764 55 E CB 1.752 31.549 29.700 0.162 0.000 1.252 55 E HN 0.144 nan 8.360 nan 0.000 0.446 56 K N 2.851 123.313 120.400 0.103 0.000 2.263 56 K HA 0.337 4.657 4.320 -0.001 0.000 0.272 56 K C -2.417 174.149 176.600 -0.057 0.000 1.033 56 K CA -1.951 54.368 56.287 0.054 0.000 0.884 56 K CB 0.763 33.278 32.500 0.026 0.000 1.107 56 K HN 0.298 nan 8.250 nan 0.000 0.460 57 P HA -0.082 nan 4.420 nan 0.000 0.269 57 P C -0.722 176.432 177.300 -0.244 0.000 1.217 57 P CA -0.099 62.782 63.100 -0.365 0.000 0.783 57 P CB 0.558 31.926 31.700 -0.553 0.000 0.898 58 E N 0.340 120.359 120.200 -0.301 0.000 2.392 58 E HA 0.334 4.684 4.350 -0.001 0.000 0.259 58 E C 0.575 177.112 176.600 -0.105 0.000 1.108 58 E CA -0.506 55.807 56.400 -0.145 0.000 0.916 58 E CB 0.329 29.992 29.700 -0.061 0.000 0.989 58 E HN 0.536 nan 8.360 nan 0.000 0.432 59 G N 1.269 110.059 108.800 -0.015 0.000 2.510 59 G HA2 0.005 3.965 3.960 -0.001 0.000 0.280 59 G HA3 0.005 3.965 3.960 -0.001 0.000 0.280 59 G C -0.530 174.413 174.900 0.070 0.000 1.386 59 G CA -0.409 44.727 45.100 0.060 0.000 1.047 59 G HN 0.728 nan 8.290 nan 0.000 0.527 60 D N -0.856 119.672 120.400 0.213 0.000 6.956 60 D HA -0.171 4.469 4.640 -0.001 0.000 0.144 60 D C 1.371 177.653 176.300 -0.029 0.000 1.168 60 D CA 0.082 54.175 54.000 0.155 0.000 0.780 60 D CB 0.033 41.021 40.800 0.314 0.000 1.512 60 D HN 0.191 nan 8.370 nan 0.000 0.872 61 I N 3.764 124.223 120.570 -0.185 0.000 2.493 61 I HA -0.230 3.940 4.170 -0.001 0.000 0.254 61 I C 2.431 178.486 176.117 -0.104 0.000 1.160 61 I CA 1.926 63.114 61.300 -0.186 0.000 1.445 61 I CB -0.303 37.475 38.000 -0.369 0.000 1.086 61 I HN 0.622 nan 8.210 nan 0.000 0.433 62 T N -2.202 112.304 114.554 -0.080 0.000 3.051 62 T HA -0.099 4.251 4.350 -0.001 0.000 0.269 62 T C 1.423 176.121 174.700 -0.003 0.000 1.127 62 T CA 0.852 62.936 62.100 -0.026 0.000 1.107 62 T CB -0.224 68.646 68.868 0.004 0.000 0.898 62 T HN 0.350 nan 8.240 nan 0.000 0.517 63 Q N 0.388 120.191 119.800 0.005 0.000 2.194 63 Q HA 0.378 4.718 4.340 -0.001 0.000 0.214 63 Q C -0.105 175.895 176.000 0.000 0.000 0.838 63 Q CA -0.043 55.769 55.803 0.015 0.000 0.972 63 Q CB 0.988 29.752 28.738 0.042 0.000 1.131 63 Q HN 0.421 nan 8.270 nan 0.000 0.498 64 V N 2.787 122.691 119.914 -0.018 0.000 2.465 64 V HA 0.167 4.287 4.120 -0.001 0.000 0.279 64 V C 0.396 176.461 176.094 -0.048 0.000 1.045 64 V CA -0.839 61.445 62.300 -0.027 0.000 0.938 64 V CB 1.444 33.252 31.823 -0.024 0.000 0.986 64 V HN 0.178 nan 8.190 nan 0.000 0.467 65 N N 4.539 123.209 118.700 -0.050 0.000 2.416 65 N HA 0.003 4.742 4.740 -0.001 0.000 0.265 65 N C 1.471 176.930 175.510 -0.085 0.000 1.195 65 N CA -0.111 52.905 53.050 -0.057 0.000 0.943 65 N CB 0.913 39.372 38.487 -0.047 0.000 1.115 65 N HN 0.803 nan 8.380 nan 0.000 0.481 66 E N 4.030 124.180 120.200 -0.084 0.000 2.284 66 E HA -0.255 4.095 4.350 -0.001 0.000 0.200 66 E C 0.321 176.860 176.600 -0.101 0.000 1.008 66 E CA 1.385 57.724 56.400 -0.101 0.000 0.829 66 E CB -0.130 29.523 29.700 -0.078 0.000 0.744 66 E HN 0.613 nan 8.360 nan 0.000 0.491 67 K N 0.602 120.953 120.400 -0.081 0.000 2.365 67 K HA -0.030 4.289 4.320 -0.001 0.000 0.199 67 K C 2.180 178.728 176.600 -0.087 0.000 1.045 67 K CA 1.472 57.717 56.287 -0.071 0.000 0.962 67 K CB -0.078 32.390 32.500 -0.052 0.000 0.759 67 K HN 0.369 nan 8.250 nan 0.000 0.469 68 T N -1.184 113.305 114.554 -0.110 0.000 3.081 68 T HA 0.128 4.477 4.350 -0.001 0.000 0.255 68 T C 0.863 175.441 174.700 -0.203 0.000 1.113 68 T CA -0.092 61.934 62.100 -0.122 0.000 1.082 68 T CB -0.203 68.604 68.868 -0.101 0.000 0.939 68 T HN -0.045 nan 8.240 nan 0.000 0.506 69 I N 3.124 123.526 120.570 -0.279 0.000 2.556 69 I HA 0.235 4.405 4.170 -0.001 0.000 0.284 69 I C -2.170 173.809 176.117 -0.230 0.000 1.114 69 I CA -2.490 58.538 61.300 -0.454 0.000 1.418 69 I CB 0.699 38.410 38.000 -0.480 0.000 1.394 69 I HN 0.018 nan 8.210 nan 0.000 0.552 70 P HA -0.020 nan 4.420 nan 0.000 0.268 70 P C -0.934 176.408 177.300 0.070 0.000 1.208 70 P CA -0.106 62.965 63.100 -0.049 0.000 0.777 70 P CB 0.365 32.049 31.700 -0.027 0.000 0.875 71 D N 1.499 121.922 120.400 0.038 0.000 2.399 71 D HA 0.139 4.779 4.640 -0.001 0.000 0.241 71 D C 0.363 176.717 176.300 0.090 0.000 1.133 71 D CA 0.879 54.886 54.000 0.011 0.000 0.890 71 D CB 0.116 40.902 40.800 -0.024 0.000 1.201 71 D HN 0.599 nan 8.370 nan 0.000 0.432 72 H N -2.582 116.492 119.070 0.007 0.000 2.981 72 H HA 0.359 4.915 4.556 -0.000 0.000 0.327 72 H C -0.633 174.735 175.328 0.067 0.000 1.342 72 H CA -0.771 55.300 56.048 0.038 0.000 1.123 72 H CB 1.061 30.847 29.762 0.041 0.000 1.851 72 H HN 0.032 nan 8.280 nan 0.000 0.531 73 D N 0.243 120.744 120.400 0.169 0.000 2.324 73 D HA 0.182 4.822 4.640 -0.001 0.000 0.212 73 D C 0.189 176.612 176.300 0.205 0.000 0.984 73 D CA 0.906 54.983 54.000 0.128 0.000 0.885 73 D CB 1.333 42.213 40.800 0.135 0.000 0.996 73 D HN 0.352 nan 8.370 nan 0.000 0.505 74 I N 1.492 122.270 120.570 0.347 0.000 2.499 74 I HA 0.256 4.426 4.170 -0.001 0.000 0.288 74 I C -0.929 175.414 176.117 0.378 0.000 1.048 74 I CA -0.753 60.737 61.300 0.317 0.000 1.062 74 I CB 3.179 41.331 38.000 0.252 0.000 1.238 74 I HN -0.206 nan 8.210 nan 0.000 0.426 75 L N 6.240 127.625 121.223 0.270 0.000 2.272 75 L HA 0.567 4.907 4.340 -0.001 0.000 0.289 75 L C -0.942 175.947 176.870 0.031 0.000 1.032 75 L CA -0.134 54.779 54.840 0.121 0.000 0.810 75 L CB 0.814 42.956 42.059 0.139 0.000 1.205 75 L HN 0.689 nan 8.230 nan 0.000 0.422 76 C N 4.777 124.023 119.300 -0.090 0.000 2.329 76 C HA 0.882 5.342 4.460 -0.001 0.000 0.329 76 C C 0.293 174.963 174.990 -0.532 0.000 1.275 76 C CA -0.509 58.225 59.018 -0.474 0.000 1.726 76 C CB 0.584 27.967 27.740 -0.595 0.000 2.291 76 C HN 0.897 nan 8.230 nan 0.000 0.514 77 A N 2.064 124.497 122.820 -0.645 0.000 2.604 77 A HA 0.624 4.944 4.320 -0.001 0.000 0.285 77 A C -0.146 177.384 177.584 -0.090 0.000 1.095 77 A CA -0.113 51.821 52.037 -0.173 0.000 0.842 77 A CB 0.172 19.272 19.000 0.167 0.000 1.385 77 A HN 1.147 nan 8.150 nan 0.000 0.404 78 G N 2.694 111.460 108.800 -0.056 0.000 3.058 78 G HA2 0.510 4.470 3.960 -0.001 0.000 0.316 78 G HA3 0.510 4.470 3.960 -0.001 0.000 0.316 78 G C 0.067 174.889 174.900 -0.131 0.000 0.951 78 G CA -0.393 44.709 45.100 0.003 0.000 1.535 78 G HN 0.936 nan 8.290 nan 0.000 0.500 79 F N 1.604 121.304 119.950 -0.417 0.000 2.444 79 F HA 0.581 5.108 4.527 -0.001 0.000 0.331 79 F C -2.173 173.364 175.800 -0.438 0.000 1.167 79 F CA -3.701 53.800 58.000 -0.831 0.000 1.262 79 F CB -0.589 37.854 39.000 -0.929 0.000 1.196 79 F HN 0.067 nan 8.300 nan 0.000 0.583 80 P HA -0.066 nan 4.420 nan 0.000 0.263 80 P C 0.255 177.555 177.300 -0.000 0.000 1.168 80 P CA 0.279 63.345 63.100 -0.057 0.000 0.759 80 P CB 0.148 31.866 31.700 0.031 0.000 0.782 81 C N 1.044 120.352 119.300 0.013 0.000 3.336 81 C HA 0.232 4.692 4.460 -0.001 0.000 0.291 81 C C 1.780 176.813 174.990 0.072 0.000 1.363 81 C CA -0.118 58.960 59.018 0.100 0.000 1.737 81 C CB -1.111 26.615 27.740 -0.024 0.000 2.274 81 C HN 0.423 nan 8.230 nan 0.000 0.663 82 Q N 2.730 122.533 119.800 0.005 0.000 2.135 82 Q HA -0.006 4.334 4.340 -0.001 0.000 0.204 82 Q C 2.304 178.188 176.000 -0.193 0.000 0.981 82 Q CA 2.291 58.048 55.803 -0.077 0.000 0.856 82 Q CB -0.361 28.293 28.738 -0.141 0.000 0.902 82 Q HN 0.813 nan 8.270 nan 0.000 0.425 83 A N -0.996 121.604 122.820 -0.366 0.000 2.235 83 A HA 0.058 4.378 4.320 -0.001 0.000 0.208 83 A C 0.815 177.754 177.584 -1.075 0.000 1.172 83 A CA 0.484 52.099 52.037 -0.702 0.000 0.786 83 A CB -0.186 18.293 19.000 -0.867 0.000 0.804 83 A HN 0.393 nan 8.150 nan 0.000 0.479 84 F N -1.068 118.742 119.950 -0.233 0.000 2.798 84 F HA 0.222 4.749 4.527 -0.000 0.000 0.328 84 F C 0.807 176.518 175.800 -0.148 0.000 1.098 84 F CA -0.271 57.515 58.000 -0.358 0.000 1.172 84 F CB 0.224 39.084 39.000 -0.234 0.000 1.072 84 F HN -0.111 nan 8.300 nan 0.000 0.555 85 S N 1.331 117.041 115.700 0.017 0.000 2.580 85 S HA 0.216 4.686 4.470 -0.001 0.000 0.274 85 S C 1.494 176.111 174.600 0.027 0.000 1.329 85 S CA -0.415 57.807 58.200 0.036 0.000 1.036 85 S CB 1.141 64.356 63.200 0.026 0.000 0.919 85 S HN 0.180 nan 8.310 nan 0.000 0.515 86 I N 1.674 122.269 120.570 0.042 0.000 2.614 86 I HA -0.123 4.047 4.170 -0.001 0.000 0.258 86 I C 1.963 178.096 176.117 0.026 0.000 1.189 86 I CA 0.782 62.105 61.300 0.039 0.000 1.462 86 I CB -0.173 37.850 38.000 0.039 0.000 1.092 86 I HN 0.531 nan 8.210 nan 0.000 0.442 87 S N 0.286 116.002 115.700 0.025 0.000 2.481 87 S HA 0.051 4.521 4.470 -0.001 0.000 0.231 87 S C 1.127 175.732 174.600 0.009 0.000 0.996 87 S CA 0.703 58.917 58.200 0.024 0.000 0.942 87 S CB -0.172 63.050 63.200 0.037 0.000 0.768 87 S HN 0.584 nan 8.310 nan 0.000 0.520 88 G N 0.755 109.550 108.800 -0.008 0.000 2.736 88 G HA2 0.356 4.316 3.960 -0.001 0.000 0.229 88 G HA3 0.356 4.316 3.960 -0.001 0.000 0.229 88 G C 0.256 175.137 174.900 -0.031 0.000 1.380 88 G CA -0.522 44.558 45.100 -0.033 0.000 1.040 88 G HN 0.167 nan 8.290 nan 0.000 0.568 89 K N -0.309 120.060 120.400 -0.052 0.000 2.400 89 K HA 0.094 4.413 4.320 -0.001 0.000 0.194 89 K C 0.383 176.965 176.600 -0.029 0.000 1.033 89 K CA 0.154 56.419 56.287 -0.038 0.000 1.021 89 K CB 0.272 32.745 32.500 -0.044 0.000 0.808 89 K HN 0.481 nan 8.250 nan 0.000 0.505 90 Q N 0.160 119.925 119.800 -0.059 0.000 2.475 90 Q HA -0.242 4.098 4.340 -0.001 0.000 0.280 90 Q C 0.019 176.041 176.000 0.037 0.000 1.234 90 Q CA 0.572 56.363 55.803 -0.020 0.000 0.873 90 Q CB -1.194 27.625 28.738 0.134 0.000 1.256 90 Q HN 0.305 nan 8.270 nan 0.000 0.475 91 K N -0.291 120.050 120.400 -0.099 0.000 2.486 91 K HA 0.028 4.347 4.320 -0.001 0.000 0.194 91 K C 1.476 178.021 176.600 -0.092 0.000 1.033 91 K CA 0.549 56.802 56.287 -0.057 0.000 1.004 91 K CB 0.054 32.516 32.500 -0.063 0.000 0.798 91 K HN 0.556 nan 8.250 nan 0.000 0.495 92 G N 1.996 110.558 108.800 -0.398 0.000 2.651 92 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.315 92 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.315 92 G C 0.576 175.334 174.900 -0.238 0.000 1.258 92 G CA 0.626 45.362 45.100 -0.606 0.000 1.002 92 G HN 0.222 nan 8.290 nan 0.000 0.551 93 F N 1.929 122.033 119.950 0.256 0.000 2.494 93 F HA 0.153 4.680 4.527 -0.001 0.000 0.298 93 F C 2.622 178.525 175.800 0.171 0.000 1.106 93 F CA 1.624 59.807 58.000 0.306 0.000 1.452 93 F CB -0.235 39.007 39.000 0.404 0.000 1.085 93 F HN 0.482 nan 8.300 nan 0.000 0.569 94 E N -0.683 119.655 120.200 0.229 0.000 2.489 94 E HA -0.049 4.301 4.350 -0.001 0.000 0.193 94 E C 0.270 176.916 176.600 0.076 0.000 1.057 94 E CA -0.064 56.418 56.400 0.137 0.000 0.866 94 E CB 0.104 29.861 29.700 0.095 0.000 0.916 94 E HN 0.164 nan 8.360 nan 0.000 0.500 95 D N -0.180 120.250 120.400 0.050 0.000 2.168 95 D HA 0.035 4.675 4.640 -0.001 0.000 0.246 95 D C 1.073 177.412 176.300 0.065 0.000 1.050 95 D CA -0.117 53.885 54.000 0.004 0.000 0.857 95 D CB 1.647 42.382 40.800 -0.110 0.000 1.169 95 D HN -0.041 nan 8.370 nan 0.000 0.453 96 S N 3.575 119.316 115.700 0.068 0.000 2.419 96 S HA -0.183 4.286 4.470 -0.001 0.000 0.235 96 S C 1.378 176.054 174.600 0.126 0.000 1.019 96 S CA 0.838 59.102 58.200 0.107 0.000 0.982 96 S CB -0.102 63.162 63.200 0.107 0.000 0.789 96 S HN 0.553 nan 8.310 nan 0.000 0.490 97 R N 0.725 121.280 120.500 0.091 0.000 2.317 97 R HA 0.270 4.609 4.340 -0.001 0.000 0.208 97 R C 1.721 178.085 176.300 0.108 0.000 0.914 97 R CA 0.437 56.596 56.100 0.098 0.000 1.060 97 R CB -0.036 30.302 30.300 0.064 0.000 1.015 97 R HN 0.510 nan 8.270 nan 0.000 0.498 98 G N 0.304 109.176 108.800 0.119 0.000 3.277 98 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.243 98 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.243 98 G C 0.915 176.159 174.900 0.573 0.000 1.107 98 G CA 0.052 45.284 45.100 0.221 0.000 0.771 98 G HN 0.294 nan 8.290 nan 0.000 0.544 99 T N -1.590 113.233 114.554 0.449 0.000 3.129 99 T HA 0.258 4.607 4.350 -0.001 0.000 0.267 99 T C 1.802 176.700 174.700 0.330 0.000 1.018 99 T CA -0.319 62.112 62.100 0.552 0.000 0.903 99 T CB 0.099 69.256 68.868 0.482 0.000 1.067 99 T HN -0.056 nan 8.240 nan 0.000 0.549 100 L N 0.381 121.725 121.223 0.202 0.000 2.275 100 L HA 0.133 4.472 4.340 -0.001 0.000 0.215 100 L C 2.019 178.804 176.870 -0.142 0.000 1.119 100 L CA 1.254 56.135 54.840 0.070 0.000 0.790 100 L CB -1.557 40.500 42.059 -0.004 0.000 0.919 100 L HN 0.384 nan 8.230 nan 0.000 0.443 101 F N 0.816 120.466 119.950 -0.499 0.000 2.161 101 F HA -0.250 4.276 4.527 -0.001 0.000 0.300 101 F C 2.138 177.583 175.800 -0.592 0.000 1.089 101 F CA 1.327 58.805 58.000 -0.869 0.000 1.282 101 F CB -0.483 37.901 39.000 -1.026 0.000 1.010 101 F HN -0.023 nan 8.300 nan 0.000 0.485 102 F N 0.695 120.421 119.950 -0.374 0.000 2.451 102 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 102 F C 2.295 177.889 175.800 -0.344 0.000 1.101 102 F CA 1.123 58.871 58.000 -0.420 0.000 1.436 102 F CB -0.877 38.007 39.000 -0.194 0.000 1.074 102 F HN 0.074 nan 8.300 nan 0.000 0.553 103 D N 0.142 120.463 120.400 -0.131 0.000 2.162 103 D HA -0.048 4.592 4.640 -0.001 0.000 0.203 103 D C 2.472 178.667 176.300 -0.175 0.000 0.967 103 D CA 0.932 54.877 54.000 -0.092 0.000 0.840 103 D CB -0.010 40.785 40.800 -0.009 0.000 0.972 103 D HN 0.278 nan 8.370 nan 0.000 0.482 104 I N 1.740 122.140 120.570 -0.284 0.000 2.142 104 I HA -0.253 3.917 4.170 -0.001 0.000 0.240 104 I C 2.694 178.587 176.117 -0.373 0.000 1.078 104 I CA 0.935 62.056 61.300 -0.299 0.000 1.343 104 I CB -0.251 37.518 38.000 -0.385 0.000 1.046 104 I HN -0.098 nan 8.210 nan 0.000 0.405 105 A N 0.873 123.325 122.820 -0.613 0.000 1.908 105 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 105 A C 2.424 179.869 177.584 -0.232 0.000 1.181 105 A CA 2.117 53.876 52.037 -0.464 0.000 0.627 105 A CB -0.754 17.922 19.000 -0.539 0.000 0.818 105 A HN 0.423 nan 8.150 nan 0.000 0.445 106 R N -0.260 120.127 120.500 -0.188 0.000 2.096 106 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 106 R C 1.852 178.095 176.300 -0.095 0.000 1.127 106 R CA 1.825 57.859 56.100 -0.110 0.000 0.968 106 R CB -0.388 29.859 30.300 -0.087 0.000 0.861 106 R HN 0.543 nan 8.270 nan 0.000 0.440 107 I N 0.189 120.694 120.570 -0.108 0.000 2.353 107 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 107 I C 2.175 178.266 176.117 -0.045 0.000 1.119 107 I CA 0.654 61.909 61.300 -0.074 0.000 1.417 107 I CB -0.043 37.910 38.000 -0.078 0.000 1.078 107 I HN 0.035 nan 8.210 nan 0.000 0.421 108 V N 0.904 120.770 119.914 -0.080 0.000 2.343 108 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 108 V C 2.634 178.718 176.094 -0.016 0.000 1.051 108 V CA 1.870 64.130 62.300 -0.066 0.000 1.036 108 V CB -0.745 30.963 31.823 -0.192 0.000 0.654 108 V HN 0.408 nan 8.190 nan 0.000 0.451 109 R N -0.053 120.427 120.500 -0.035 0.000 2.105 109 R HA -0.257 4.082 4.340 -0.001 0.000 0.239 109 R C 2.263 178.563 176.300 0.001 0.000 1.135 109 R CA 2.188 58.286 56.100 -0.002 0.000 0.967 109 R CB -0.082 30.204 30.300 -0.024 0.000 0.861 109 R HN 0.576 nan 8.270 nan 0.000 0.442 110 E N 0.013 120.203 120.200 -0.017 0.000 2.102 110 E HA -0.063 4.287 4.350 -0.001 0.000 0.190 110 E C 1.265 177.851 176.600 -0.023 0.000 0.971 110 E CA 1.152 57.539 56.400 -0.022 0.000 0.821 110 E CB 0.303 29.982 29.700 -0.035 0.000 0.777 110 E HN 0.065 nan 8.360 nan 0.000 0.460 111 K N 0.547 120.934 120.400 -0.022 0.000 2.323 111 K HA 0.102 4.422 4.320 -0.001 0.000 0.197 111 K C 0.027 176.579 176.600 -0.080 0.000 1.043 111 K CA 0.142 56.392 56.287 -0.061 0.000 0.997 111 K CB 0.298 32.771 32.500 -0.045 0.000 0.807 111 K HN -0.068 nan 8.250 nan 0.000 0.497 112 K N 1.648 122.053 120.400 0.008 0.000 3.730 112 K HA -0.137 4.182 4.320 -0.001 0.000 0.276 112 K C -2.452 174.179 176.600 0.051 0.000 0.904 112 K CA 0.361 56.706 56.287 0.096 0.000 0.741 112 K CB -1.638 30.895 32.500 0.055 0.000 1.542 112 K HN 0.310 nan 8.250 nan 0.000 0.446 113 P HA 0.076 nan 4.420 nan 0.000 0.274 113 P C 0.748 178.139 177.300 0.151 0.000 1.246 113 P CA -0.310 62.776 63.100 -0.024 0.000 0.795 113 P CB 0.764 32.444 31.700 -0.033 0.000 1.006 114 K N -0.284 120.177 120.400 0.102 0.000 2.057 114 K HA 0.021 4.341 4.320 -0.001 0.000 0.207 114 K C 0.484 177.199 176.600 0.192 0.000 1.049 114 K CA 1.155 57.517 56.287 0.125 0.000 0.931 114 K CB -0.121 32.446 32.500 0.111 0.000 0.714 114 K HN 0.281 nan 8.250 nan 0.000 0.440 115 V N 0.933 120.938 119.914 0.151 0.000 2.876 115 V HA 0.282 4.402 4.120 -0.001 0.000 0.312 115 V C -0.750 175.378 176.094 0.056 0.000 1.085 115 V CA -1.016 61.293 62.300 0.015 0.000 0.945 115 V CB 2.284 34.015 31.823 -0.154 0.000 1.017 115 V HN -0.242 nan 8.190 nan 0.000 0.428 116 V N 4.438 124.333 119.914 -0.030 0.000 2.407 116 V HA 0.456 4.576 4.120 -0.001 0.000 0.291 116 V C -1.042 175.088 176.094 0.059 0.000 1.018 116 V CA -0.391 61.909 62.300 -0.000 0.000 0.842 116 V CB 1.568 33.320 31.823 -0.118 0.000 0.996 116 V HN 0.699 nan 8.190 nan 0.000 0.426 117 F N 7.058 126.971 119.950 -0.061 0.000 2.366 117 F HA 0.706 5.233 4.527 -0.000 0.000 0.366 117 F C -0.340 175.484 175.800 0.041 0.000 1.096 117 F CA -1.526 56.476 58.000 0.003 0.000 1.060 117 F CB 1.150 40.190 39.000 0.067 0.000 1.282 117 F HN 0.389 nan 8.300 nan 0.000 0.450 118 M N 3.956 123.816 119.600 0.433 0.000 2.705 118 M HA 0.481 4.961 4.480 -0.001 0.000 0.311 118 M C -0.635 175.812 176.300 0.245 0.000 1.214 118 M CA -0.719 54.732 55.300 0.252 0.000 0.920 118 M CB 2.613 35.406 32.600 0.321 0.000 1.687 118 M HN 0.428 nan 8.290 nan 0.000 0.481 119 E N 1.605 121.822 120.200 0.029 0.000 2.343 119 E HA 0.454 4.804 4.350 -0.001 0.000 0.278 119 E C -2.136 174.133 176.600 -0.553 0.000 0.910 119 E CA -0.341 55.941 56.400 -0.195 0.000 0.757 119 E CB 2.573 32.251 29.700 -0.037 0.000 1.218 119 E HN 0.822 nan 8.360 nan 0.000 0.435 120 N N 1.308 119.616 118.700 -0.652 0.000 3.277 120 N HA 0.245 4.984 4.740 -0.001 0.000 0.278 120 N C -1.410 173.831 175.510 -0.448 0.000 1.544 120 N CA -0.397 52.195 53.050 -0.762 0.000 0.869 120 N CB 1.944 39.615 38.487 -1.361 0.000 1.584 120 N HN 0.271 nan 8.380 nan 0.000 0.564 121 V N 1.981 121.724 119.914 -0.285 0.000 2.881 121 V HA 0.115 4.234 4.120 -0.001 0.000 0.303 121 V C 1.865 177.927 176.094 -0.054 0.000 1.070 121 V CA 0.378 62.604 62.300 -0.123 0.000 1.074 121 V CB 1.091 32.898 31.823 -0.027 0.000 1.012 121 V HN 0.811 nan 8.190 nan 0.000 0.482 122 K N 4.089 124.469 120.400 -0.034 0.000 2.044 122 K HA -0.262 4.058 4.320 -0.001 0.000 0.210 122 K C 1.736 178.367 176.600 0.053 0.000 1.049 122 K CA 2.514 58.803 56.287 0.003 0.000 0.927 122 K CB -0.365 32.139 32.500 0.007 0.000 0.713 122 K HN 0.872 nan 8.250 nan 0.000 0.443 123 N N -0.296 118.443 118.700 0.066 0.000 2.430 123 N HA -0.184 4.556 4.740 -0.001 0.000 0.186 123 N C 1.665 177.243 175.510 0.113 0.000 1.032 123 N CA 0.565 53.667 53.050 0.086 0.000 0.893 123 N CB -0.110 38.433 38.487 0.092 0.000 0.957 123 N HN 0.250 nan 8.380 nan 0.000 0.442 124 F N 1.651 121.568 119.950 -0.056 0.000 2.202 124 F HA -0.125 4.402 4.527 -0.001 0.000 0.301 124 F C 2.276 178.032 175.800 -0.074 0.000 1.082 124 F CA 1.271 59.184 58.000 -0.144 0.000 1.313 124 F CB -0.231 38.589 39.000 -0.300 0.000 1.024 124 F HN 0.061 nan 8.300 nan 0.000 0.495 125 A N -0.806 122.078 122.820 0.107 0.000 1.969 125 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 125 A C 2.062 179.643 177.584 -0.006 0.000 1.169 125 A CA 1.749 53.824 52.037 0.062 0.000 0.635 125 A CB -0.912 18.134 19.000 0.076 0.000 0.810 125 A HN 0.427 nan 8.150 nan 0.000 0.445 126 S N -1.780 113.920 115.700 -0.001 0.000 2.629 126 S HA 0.197 4.667 4.470 -0.001 0.000 0.236 126 S C 0.322 174.909 174.600 -0.021 0.000 1.010 126 S CA -0.189 58.004 58.200 -0.012 0.000 0.981 126 S CB -0.646 62.557 63.200 0.005 0.000 0.919 126 S HN 0.608 nan 8.310 nan 0.000 0.514 127 H N 2.960 121.953 119.070 -0.129 0.000 3.001 127 H HA 0.263 4.818 4.556 -0.001 0.000 0.334 127 H C 0.261 175.516 175.328 -0.122 0.000 1.034 127 H CA 1.568 57.548 56.048 -0.113 0.000 1.420 127 H CB 0.044 29.729 29.762 -0.128 0.000 1.405 127 H HN 0.244 nan 8.280 nan 0.000 0.593 128 D N 3.644 123.625 120.400 -0.699 0.000 2.737 128 D HA -0.281 4.359 4.640 -0.001 0.000 0.238 128 D C -0.627 175.537 176.300 -0.226 0.000 1.157 128 D CA 1.549 55.251 54.000 -0.497 0.000 0.694 128 D CB -1.796 38.663 40.800 -0.567 0.000 1.021 128 D HN 0.997 nan 8.370 nan 0.000 0.420 129 N N -0.737 117.870 118.700 -0.154 0.000 2.710 129 N HA -0.229 4.511 4.740 -0.001 0.000 0.249 129 N C 1.136 176.603 175.510 -0.071 0.000 1.059 129 N CA 1.042 54.040 53.050 -0.086 0.000 0.720 129 N CB -1.130 37.318 38.487 -0.066 0.000 0.983 129 N HN 0.856 nan 8.380 nan 0.000 0.544 130 G N -0.820 107.929 108.800 -0.085 0.000 2.189 130 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.267 130 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.267 130 G C 0.955 175.812 174.900 -0.071 0.000 0.975 130 G CA 0.575 45.635 45.100 -0.067 0.000 0.644 130 G HN 0.526 nan 8.290 nan 0.000 0.537 131 N N 0.281 118.936 118.700 -0.075 0.000 2.223 131 N HA -0.085 4.655 4.740 -0.001 0.000 0.185 131 N C 2.195 177.696 175.510 -0.015 0.000 1.016 131 N CA 1.831 54.862 53.050 -0.031 0.000 0.863 131 N CB -0.392 38.088 38.487 -0.013 0.000 0.983 131 N HN 0.520 nan 8.380 nan 0.000 0.429 132 T N 1.815 116.308 114.554 -0.100 0.000 2.708 132 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 132 T C 1.987 176.523 174.700 -0.273 0.000 1.037 132 T CA 0.537 62.526 62.100 -0.185 0.000 1.146 132 T CB -0.275 68.300 68.868 -0.487 0.000 0.865 132 T HN 0.068 nan 8.240 nan 0.000 0.435 133 L N 1.444 122.487 121.223 -0.300 0.000 2.046 133 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 133 L C 2.381 179.195 176.870 -0.092 0.000 1.077 133 L CA 1.811 56.578 54.840 -0.123 0.000 0.747 133 L CB -0.706 41.358 42.059 0.008 0.000 0.896 133 L HN 0.083 nan 8.230 nan 0.000 0.432 134 E N -0.800 119.358 120.200 -0.070 0.000 2.118 134 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 134 E C 2.134 178.677 176.600 -0.094 0.000 0.992 134 E CA 1.571 57.931 56.400 -0.068 0.000 0.804 134 E CB -0.367 29.319 29.700 -0.023 0.000 0.741 134 E HN 0.351 nan 8.360 nan 0.000 0.458 135 V N -0.515 119.376 119.914 -0.038 0.000 2.343 135 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 135 V C 2.319 178.339 176.094 -0.124 0.000 1.051 135 V CA 1.544 63.844 62.300 -0.001 0.000 1.036 135 V CB -0.312 31.603 31.823 0.154 0.000 0.654 135 V HN 0.180 nan 8.190 nan 0.000 0.451 136 V N -0.100 119.626 119.914 -0.313 0.000 2.307 136 V HA -0.284 3.835 4.120 -0.001 0.000 0.245 136 V C 2.386 178.123 176.094 -0.595 0.000 1.045 136 V CA 2.357 64.284 62.300 -0.622 0.000 1.024 136 V CB -0.676 30.742 31.823 -0.674 0.000 0.651 136 V HN 0.560 nan 8.190 nan 0.000 0.449 137 K N 0.393 120.294 120.400 -0.832 0.000 2.009 137 K HA -0.249 4.071 4.320 -0.001 0.000 0.210 137 K C 2.093 178.454 176.600 -0.397 0.000 1.049 137 K CA 2.084 57.745 56.287 -1.043 0.000 0.929 137 K CB -0.252 31.850 32.500 -0.664 0.000 0.714 137 K HN 0.433 nan 8.250 nan 0.000 0.440 138 N N 0.230 118.804 118.700 -0.209 0.000 2.104 138 N HA -0.137 4.603 4.740 -0.001 0.000 0.190 138 N C 1.774 177.271 175.510 -0.023 0.000 1.024 138 N CA 1.912 54.918 53.050 -0.073 0.000 0.853 138 N CB -0.850 37.618 38.487 -0.032 0.000 1.008 138 N HN 0.284 nan 8.380 nan 0.000 0.424 139 T N 1.817 116.373 114.554 0.003 0.000 2.684 139 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 139 T C 1.932 176.678 174.700 0.078 0.000 1.036 139 T CA 1.040 63.198 62.100 0.096 0.000 1.148 139 T CB -0.076 68.963 68.868 0.284 0.000 0.863 139 T HN 0.107 nan 8.240 nan 0.000 0.436 140 M N 1.761 121.386 119.600 0.043 0.000 2.117 140 M HA -0.017 4.463 4.480 -0.001 0.000 0.262 140 M C 2.038 178.430 176.300 0.153 0.000 1.065 140 M CA 1.200 56.544 55.300 0.074 0.000 1.114 140 M CB -1.480 31.176 32.600 0.094 0.000 1.361 140 M HN 0.183 nan 8.290 nan 0.000 0.408 141 N N 0.739 119.494 118.700 0.090 0.000 2.120 141 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 141 N C 1.539 177.114 175.510 0.108 0.000 1.024 141 N CA 1.201 54.318 53.050 0.112 0.000 0.852 141 N CB -0.350 38.173 38.487 0.060 0.000 1.003 141 N HN 0.538 nan 8.380 nan 0.000 0.424 142 E N 0.361 120.609 120.200 0.080 0.000 2.338 142 E HA -0.026 4.323 4.350 -0.001 0.000 0.197 142 E C 1.335 177.993 176.600 0.096 0.000 1.007 142 E CA 0.321 56.763 56.400 0.070 0.000 0.849 142 E CB -0.010 29.719 29.700 0.049 0.000 0.774 142 E HN 0.338 nan 8.360 nan 0.000 0.506 143 L N 0.459 121.771 121.223 0.148 0.000 2.591 143 L HA 0.030 4.370 4.340 -0.001 0.000 0.228 143 L C -0.034 177.028 176.870 0.321 0.000 1.133 143 L CA -0.026 54.941 54.840 0.213 0.000 0.880 143 L CB 0.162 42.331 42.059 0.184 0.000 1.033 143 L HN 0.065 nan 8.230 nan 0.000 0.450 144 D N -0.985 119.551 120.400 0.228 0.000 2.798 144 D HA -0.215 4.424 4.640 -0.001 0.000 0.237 144 D C -1.000 175.303 176.300 0.004 0.000 1.092 144 D CA 0.612 54.669 54.000 0.095 0.000 0.727 144 D CB -1.107 39.690 40.800 -0.005 0.000 1.087 144 D HN 0.155 nan 8.370 nan 0.000 0.437 145 Y N -0.473 119.874 120.300 0.078 0.000 2.576 145 Y HA 0.557 5.107 4.550 -0.000 0.000 0.346 145 Y C 0.926 176.902 175.900 0.127 0.000 1.018 145 Y CA -0.491 57.673 58.100 0.108 0.000 1.050 145 Y CB 1.627 40.154 38.460 0.112 0.000 1.280 145 Y HN 0.021 nan 8.280 nan 0.000 0.474 146 S N 0.838 116.717 115.700 0.298 0.000 2.645 146 S HA 0.634 5.104 4.470 -0.001 0.000 0.266 146 S C -1.125 173.611 174.600 0.227 0.000 1.258 146 S CA -0.442 57.876 58.200 0.197 0.000 0.990 146 S CB 1.101 64.415 63.200 0.189 0.000 0.967 146 S HN 0.478 nan 8.310 nan 0.000 0.556 147 F N 1.475 121.338 119.950 -0.145 0.000 2.612 147 F HA 0.379 4.906 4.527 -0.001 0.000 0.332 147 F C -0.883 174.803 175.800 -0.191 0.000 1.167 147 F CA -0.565 57.382 58.000 -0.087 0.000 0.970 147 F CB 1.218 40.225 39.000 0.011 0.000 1.234 147 F HN 0.696 nan 8.300 nan 0.000 0.453 148 H N 5.127 124.031 119.070 -0.276 0.000 2.595 148 H HA 0.753 5.309 4.556 -0.001 0.000 0.313 148 H C -0.789 174.482 175.328 -0.096 0.000 1.023 148 H CA -0.636 55.392 56.048 -0.033 0.000 1.218 148 H CB 1.542 31.373 29.762 0.116 0.000 1.403 148 H HN 0.693 nan 8.280 nan 0.000 0.477 149 A N 3.604 126.446 122.820 0.036 0.000 2.371 149 A HA 0.628 4.948 4.320 -0.001 0.000 0.311 149 A C -0.479 177.082 177.584 -0.039 0.000 1.068 149 A CA -0.739 51.295 52.037 -0.004 0.000 0.744 149 A CB 1.881 20.793 19.000 -0.147 0.000 1.239 149 A HN 0.676 nan 8.150 nan 0.000 0.435 150 K N 1.793 122.024 120.400 -0.282 0.000 2.557 150 K HA 0.528 4.848 4.320 -0.001 0.000 0.261 150 K C -1.798 174.658 176.600 -0.239 0.000 0.932 150 K CA -0.538 55.455 56.287 -0.490 0.000 0.829 150 K CB 2.162 33.878 32.500 -1.308 0.000 1.358 150 K HN 0.471 nan 8.250 nan 0.000 0.430 151 V N 5.312 125.157 119.914 -0.114 0.000 2.461 151 V HA 0.356 4.476 4.120 -0.001 0.000 0.275 151 V C -0.171 175.947 176.094 0.040 0.000 1.047 151 V CA -0.411 61.886 62.300 -0.006 0.000 0.955 151 V CB 0.745 32.568 31.823 -0.000 0.000 0.988 151 V HN 0.562 nan 8.190 nan 0.000 0.471 152 L N 4.426 125.764 121.223 0.192 0.000 2.362 152 L HA 0.590 4.930 4.340 -0.001 0.000 0.271 152 L C -0.195 176.813 176.870 0.231 0.000 1.002 152 L CA -0.643 54.317 54.840 0.201 0.000 0.818 152 L CB 2.045 44.149 42.059 0.075 0.000 1.298 152 L HN 0.505 nan 8.230 nan 0.000 0.420 153 N N 0.994 119.816 118.700 0.203 0.000 2.419 153 N HA 0.328 5.067 4.740 -0.001 0.000 0.277 153 N C 0.548 176.167 175.510 0.182 0.000 1.006 153 N CA -0.048 53.086 53.050 0.139 0.000 0.923 153 N CB 2.183 40.705 38.487 0.058 0.000 1.140 153 N HN 0.763 nan 8.380 nan 0.000 0.488 154 A N 3.596 126.503 122.820 0.145 0.000 1.986 154 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 154 A C 1.943 179.556 177.584 0.047 0.000 1.171 154 A CA 1.671 53.789 52.037 0.136 0.000 0.640 154 A CB -0.670 18.381 19.000 0.084 0.000 0.811 154 A HN 0.769 nan 8.150 nan 0.000 0.451 155 L N -2.296 118.913 121.223 -0.023 0.000 2.265 155 L HA -0.056 4.283 4.340 -0.001 0.000 0.215 155 L C 0.939 177.655 176.870 -0.256 0.000 1.117 155 L CA 2.210 56.982 54.840 -0.114 0.000 0.782 155 L CB -0.671 41.340 42.059 -0.080 0.000 0.914 155 L HN 0.141 nan 8.230 nan 0.000 0.441 156 D N -1.111 119.083 120.400 -0.343 0.000 2.340 156 D HA -0.003 4.636 4.640 -0.001 0.000 0.220 156 D C 0.244 175.626 176.300 -1.529 0.000 1.039 156 D CA 0.780 54.308 54.000 -0.787 0.000 0.866 156 D CB 0.143 40.471 40.800 -0.787 0.000 0.913 156 D HN 0.559 nan 8.370 nan 0.000 0.523 157 Y N -0.626 119.296 120.300 -0.631 0.000 2.672 157 Y HA 0.355 4.905 4.550 -0.001 0.000 0.272 157 Y C 1.476 177.214 175.900 -0.269 0.000 1.055 157 Y CA -0.472 57.167 58.100 -0.768 0.000 1.151 157 Y CB 1.053 39.414 38.460 -0.165 0.000 1.190 157 Y HN -0.060 nan 8.280 nan 0.000 0.574 158 G N 0.533 109.177 108.800 -0.259 0.000 2.159 158 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.256 158 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.256 158 G C -0.223 174.691 174.900 0.022 0.000 0.977 158 G CA -0.081 45.086 45.100 0.111 0.000 0.652 158 G HN 0.210 nan 8.290 nan 0.000 0.531 159 I N 1.677 122.233 120.570 -0.024 0.000 2.378 159 I HA 0.321 4.491 4.170 -0.001 0.000 0.291 159 I C -2.026 174.040 176.117 -0.084 0.000 0.992 159 I CA -2.879 58.403 61.300 -0.031 0.000 1.154 159 I CB 1.620 39.629 38.000 0.016 0.000 1.315 159 I HN -0.133 nan 8.210 nan 0.000 0.448 160 P HA 0.150 nan 4.420 nan 0.000 0.230 160 P C -0.515 176.752 177.300 -0.056 0.000 1.791 160 P CA 0.056 63.080 63.100 -0.126 0.000 1.020 160 P CB 0.319 31.921 31.700 -0.163 0.000 1.977 161 Q N 1.149 120.926 119.800 -0.037 0.000 2.295 161 Q HA 0.234 4.574 4.340 -0.001 0.000 0.268 161 Q C -1.048 174.946 176.000 -0.010 0.000 1.010 161 Q CA -0.767 55.026 55.803 -0.015 0.000 0.856 161 Q CB 2.336 31.073 28.738 -0.002 0.000 1.349 161 Q HN 0.013 nan 8.270 nan 0.000 0.412 162 K N 3.981 124.371 120.400 -0.017 0.000 2.150 162 K HA 0.240 4.559 4.320 -0.001 0.000 0.261 162 K C -0.842 175.757 176.600 -0.001 0.000 1.127 162 K CA -0.048 56.231 56.287 -0.012 0.000 0.989 162 K CB 0.376 32.859 32.500 -0.028 0.000 1.475 162 K HN 0.449 nan 8.250 nan 0.000 0.391 163 R N 3.643 124.156 120.500 0.022 0.000 2.422 163 R HA 0.151 4.490 4.340 -0.001 0.000 0.307 163 R C -1.152 175.179 176.300 0.052 0.000 1.004 163 R CA -0.447 55.673 56.100 0.033 0.000 0.882 163 R CB 0.965 31.291 30.300 0.044 0.000 1.164 163 R HN 0.555 nan 8.270 nan 0.000 0.489 164 E N 4.168 124.389 120.200 0.035 0.000 2.174 164 E HA 0.356 4.705 4.350 -0.001 0.000 0.282 164 E C -0.417 176.182 176.600 -0.002 0.000 0.992 164 E CA -0.772 55.652 56.400 0.041 0.000 0.803 164 E CB 1.480 31.198 29.700 0.029 0.000 1.090 164 E HN 0.238 nan 8.360 nan 0.000 0.396 165 R N 2.030 122.514 120.500 -0.027 0.000 2.837 165 R HA 0.509 4.849 4.340 -0.001 0.000 0.271 165 R C -0.620 175.489 176.300 -0.318 0.000 0.993 165 R CA -0.946 55.017 56.100 -0.228 0.000 0.931 165 R CB 1.832 31.886 30.300 -0.410 0.000 1.206 165 R HN 0.559 nan 8.270 nan 0.000 0.474 166 I N 1.313 121.652 120.570 -0.385 0.000 2.392 166 I HA 0.361 4.531 4.170 -0.001 0.000 0.295 166 I C -1.126 174.724 176.117 -0.445 0.000 0.985 166 I CA -0.760 60.385 61.300 -0.258 0.000 1.221 166 I CB 0.738 38.682 38.000 -0.093 0.000 1.366 166 I HN 0.422 nan 8.210 nan 0.000 0.467 167 Y N 7.066 127.396 120.300 0.050 0.000 2.341 167 Y HA 0.521 5.070 4.550 -0.000 0.000 0.338 167 Y C -0.369 175.680 175.900 0.248 0.000 0.965 167 Y CA -0.722 57.512 58.100 0.223 0.000 1.108 167 Y CB 1.834 40.511 38.460 0.362 0.000 1.180 167 Y HN 0.368 nan 8.280 nan 0.000 0.458 168 M N 5.582 125.386 119.600 0.339 0.000 2.134 168 M HA 0.495 4.975 4.480 -0.001 0.000 0.310 168 M C -1.481 174.878 176.300 0.099 0.000 0.966 168 M CA -0.464 54.908 55.300 0.119 0.000 0.922 168 M CB 1.457 34.115 32.600 0.097 0.000 1.537 168 M HN 0.361 nan 8.290 nan 0.000 0.424 169 I N 2.830 123.329 120.570 -0.119 0.000 2.378 169 I HA 0.455 4.625 4.170 -0.001 0.000 0.291 169 I C -0.668 175.239 176.117 -0.351 0.000 0.992 169 I CA -0.650 60.393 61.300 -0.429 0.000 1.154 169 I CB 1.303 38.681 38.000 -1.037 0.000 1.315 169 I HN 0.712 nan 8.210 nan 0.000 0.448 170 C N 6.379 125.480 119.300 -0.332 0.000 2.441 170 C HA 0.645 5.105 4.460 -0.001 0.000 0.318 170 C C -0.247 174.657 174.990 -0.144 0.000 1.222 170 C CA -0.734 58.249 59.018 -0.057 0.000 1.474 170 C CB 0.692 28.517 27.740 0.142 0.000 2.125 170 C HN 0.503 nan 8.230 nan 0.000 0.479 171 F N 1.437 121.533 119.950 0.243 0.000 2.469 171 F HA 0.536 5.063 4.527 -0.000 0.000 0.332 171 F C 0.819 176.636 175.800 0.028 0.000 1.103 171 F CA -0.631 57.458 58.000 0.148 0.000 0.979 171 F CB 0.914 39.955 39.000 0.069 0.000 1.137 171 F HN 0.489 nan 8.300 nan 0.000 0.463 172 R N 2.337 122.808 120.500 -0.048 0.000 2.522 172 R HA 0.023 4.362 4.340 -0.001 0.000 0.284 172 R C 1.147 177.330 176.300 -0.196 0.000 1.032 172 R CA -0.073 55.684 56.100 -0.573 0.000 1.049 172 R CB 0.353 30.369 30.300 -0.474 0.000 0.956 172 R HN 0.668 nan 8.270 nan 0.000 0.422 173 N N 3.002 121.580 118.700 -0.204 0.000 2.094 173 N HA -0.226 4.513 4.740 -0.001 0.000 0.191 173 N C 0.921 176.402 175.510 -0.049 0.000 1.023 173 N CA 1.810 54.822 53.050 -0.064 0.000 0.857 173 N CB -0.189 38.272 38.487 -0.045 0.000 1.013 173 N HN 0.706 nan 8.380 nan 0.000 0.426 174 D N 0.799 121.153 120.400 -0.076 0.000 2.309 174 D HA -0.160 4.480 4.640 -0.001 0.000 0.212 174 D C 1.769 178.045 176.300 -0.039 0.000 0.968 174 D CA 0.517 54.486 54.000 -0.051 0.000 0.882 174 D CB -0.465 40.301 40.800 -0.057 0.000 0.918 174 D HN 0.319 nan 8.370 nan 0.000 0.503 175 L N -0.294 120.909 121.223 -0.033 0.000 2.395 175 L HA -0.073 4.267 4.340 -0.001 0.000 0.218 175 L C 0.615 177.466 176.870 -0.033 0.000 1.130 175 L CA 0.252 55.080 54.840 -0.021 0.000 0.826 175 L CB -0.966 41.104 42.059 0.019 0.000 0.941 175 L HN 0.000 nan 8.230 nan 0.000 0.451 176 N N 0.834 119.521 118.700 -0.022 0.000 2.714 176 N HA -0.210 4.530 4.740 -0.001 0.000 0.252 176 N C -0.458 175.025 175.510 -0.046 0.000 1.014 176 N CA 0.215 53.253 53.050 -0.019 0.000 0.735 176 N CB -0.751 37.725 38.487 -0.019 0.000 0.924 176 N HN 0.066 nan 8.380 nan 0.000 0.540 177 I N 1.090 121.600 120.570 -0.100 0.000 2.379 177 I HA 0.055 4.224 4.170 -0.001 0.000 0.290 177 I C 1.186 177.223 176.117 -0.134 0.000 1.063 177 I CA 0.393 61.546 61.300 -0.245 0.000 1.351 177 I CB 1.298 38.850 38.000 -0.746 0.000 1.410 177 I HN 0.367 nan 8.210 nan 0.000 0.505 178 Q N 4.305 124.060 119.800 -0.075 0.000 2.189 178 Q HA 0.098 4.437 4.340 -0.001 0.000 0.223 178 Q C 0.497 176.475 176.000 -0.036 0.000 0.828 178 Q CA 0.166 55.965 55.803 -0.008 0.000 0.967 178 Q CB 0.413 29.165 28.738 0.023 0.000 1.139 178 Q HN 0.756 nan 8.270 nan 0.000 0.497 179 N N -0.633 118.004 118.700 -0.104 0.000 2.291 179 N HA 0.036 4.776 4.740 -0.001 0.000 0.244 179 N C -0.405 174.990 175.510 -0.193 0.000 1.216 179 N CA -0.472 52.493 53.050 -0.143 0.000 0.879 179 N CB -0.348 38.027 38.487 -0.188 0.000 1.167 179 N HN -0.057 nan 8.380 nan 0.000 0.515 180 F N 3.158 122.890 119.950 -0.363 0.000 2.484 180 F HA 0.256 4.783 4.527 -0.001 0.000 0.360 180 F C 0.262 175.850 175.800 -0.352 0.000 1.101 180 F CA -0.311 57.449 58.000 -0.401 0.000 1.251 180 F CB 0.750 39.446 39.000 -0.507 0.000 1.132 180 F HN 0.269 nan 8.300 nan 0.000 0.570 181 Q N 4.987 123.930 119.800 -1.428 0.000 2.345 181 Q HA 0.422 4.762 4.340 -0.001 0.000 0.275 181 Q C -1.832 173.434 176.000 -1.223 0.000 1.063 181 Q CA -0.898 54.308 55.803 -0.996 0.000 0.819 181 Q CB 1.635 30.108 28.738 -0.442 0.000 1.356 181 Q HN 0.531 nan 8.270 nan 0.000 0.418 182 F N 2.018 121.621 119.950 -0.578 0.000 2.459 182 F HA 0.342 4.869 4.527 -0.000 0.000 0.346 182 F C -1.783 173.893 175.800 -0.207 0.000 1.128 182 F CA -1.710 56.101 58.000 -0.314 0.000 1.268 182 F CB 0.370 39.318 39.000 -0.087 0.000 1.161 182 F HN 0.458 nan 8.300 nan 0.000 0.583 183 P HA -0.024 nan 4.420 nan 0.000 0.266 183 P C -0.913 176.516 177.300 0.215 0.000 1.195 183 P CA -0.066 63.075 63.100 0.069 0.000 0.768 183 P CB 0.413 32.122 31.700 0.016 0.000 0.838 184 K N 3.727 124.207 120.400 0.132 0.000 2.205 184 K HA 0.384 4.703 4.320 -0.001 0.000 0.279 184 K C -2.280 174.334 176.600 0.023 0.000 1.027 184 K CA -2.000 54.336 56.287 0.082 0.000 0.932 184 K CB -0.240 32.268 32.500 0.013 0.000 1.032 184 K HN 0.287 nan 8.250 nan 0.000 0.466 185 P HA 0.167 nan 4.420 nan 0.000 0.272 185 P C -0.766 176.356 177.300 -0.297 0.000 1.230 185 P CA -0.143 62.596 63.100 -0.601 0.000 0.788 185 P CB 0.301 31.718 31.700 -0.472 0.000 0.949 186 F N -2.515 117.190 119.950 -0.409 0.000 2.626 186 F HA 0.511 5.038 4.527 -0.000 0.000 0.311 186 F C -0.187 175.486 175.800 -0.211 0.000 1.088 186 F CA -1.718 56.130 58.000 -0.253 0.000 0.949 186 F CB 0.909 39.774 39.000 -0.226 0.000 1.322 186 F HN 0.209 nan 8.300 nan 0.000 0.461 187 E N 1.691 121.963 120.200 0.119 0.000 2.465 187 E HA 0.140 4.490 4.350 -0.001 0.000 0.260 187 E C -1.081 175.559 176.600 0.066 0.000 0.980 187 E CA -0.473 55.955 56.400 0.046 0.000 0.927 187 E CB 0.813 30.548 29.700 0.058 0.000 0.934 187 E HN 0.704 nan 8.360 nan 0.000 0.459 188 L N 5.369 126.564 121.223 -0.047 0.000 2.319 188 L HA 0.128 4.468 4.340 -0.001 0.000 0.280 188 L C 0.483 177.280 176.870 -0.121 0.000 1.099 188 L CA 0.193 54.955 54.840 -0.131 0.000 0.828 188 L CB 0.786 42.699 42.059 -0.243 0.000 1.150 188 L HN 0.653 nan 8.230 nan 0.000 0.442 189 N N 1.276 119.888 118.700 -0.147 0.000 2.170 189 N HA 0.100 4.839 4.740 -0.001 0.000 0.222 189 N C -0.547 174.863 175.510 -0.166 0.000 1.218 189 N CA -0.287 52.730 53.050 -0.055 0.000 0.889 189 N CB 0.491 38.995 38.487 0.028 0.000 1.083 189 N HN 0.524 nan 8.380 nan 0.000 0.520 190 T N 0.819 115.061 114.554 -0.520 0.000 2.876 190 T HA 0.620 4.970 4.350 -0.001 0.000 0.289 190 T C -1.139 173.021 174.700 -0.901 0.000 1.014 190 T CA -0.318 61.529 62.100 -0.422 0.000 0.986 190 T CB 1.347 70.097 68.868 -0.197 0.000 1.021 190 T HN -0.021 nan 8.240 nan 0.000 0.458 191 F N -0.132 119.813 119.950 -0.009 0.000 2.664 191 F HA 0.475 5.001 4.527 -0.000 0.000 0.329 191 F C 1.492 177.268 175.800 -0.040 0.000 1.090 191 F CA -1.206 56.783 58.000 -0.018 0.000 0.978 191 F CB 0.400 39.395 39.000 -0.009 0.000 1.378 191 F HN 0.280 nan 8.300 nan 0.000 0.495 192 V N 0.875 120.862 119.914 0.122 0.000 2.278 192 V HA -0.354 3.766 4.120 -0.001 0.000 0.251 192 V C 2.148 178.225 176.094 -0.030 0.000 1.062 192 V CA 2.631 64.914 62.300 -0.029 0.000 1.038 192 V CB -0.954 30.797 31.823 -0.121 0.000 0.646 192 V HN 0.811 nan 8.190 nan 0.000 0.447 193 K N 0.550 120.969 120.400 0.032 0.000 2.360 193 K HA -0.170 4.149 4.320 -0.001 0.000 0.201 193 K C 1.304 177.915 176.600 0.019 0.000 1.046 193 K CA 1.929 58.225 56.287 0.016 0.000 0.940 193 K CB -0.572 31.948 32.500 0.034 0.000 0.748 193 K HN 0.437 nan 8.250 nan 0.000 0.465 194 D N 0.398 120.823 120.400 0.042 0.000 2.347 194 D HA 0.022 4.662 4.640 -0.001 0.000 0.213 194 D C 1.293 177.589 176.300 -0.008 0.000 0.985 194 D CA 0.761 54.778 54.000 0.028 0.000 0.879 194 D CB 0.230 41.059 40.800 0.050 0.000 0.919 194 D HN 0.300 nan 8.370 nan 0.000 0.526 195 L N 0.151 121.356 121.223 -0.031 0.000 2.664 195 L HA 0.213 4.553 4.340 -0.001 0.000 0.233 195 L C 0.792 177.625 176.870 -0.062 0.000 1.113 195 L CA -0.069 54.741 54.840 -0.050 0.000 0.896 195 L CB 0.351 42.369 42.059 -0.067 0.000 1.163 195 L HN -0.172 nan 8.230 nan 0.000 0.497 196 L N 1.214 122.400 121.223 -0.061 0.000 2.461 196 L HA 0.122 4.462 4.340 -0.001 0.000 0.272 196 L C 0.185 177.021 176.870 -0.056 0.000 1.197 196 L CA -0.041 54.761 54.840 -0.064 0.000 0.836 196 L CB 0.513 42.539 42.059 -0.055 0.000 1.105 196 L HN 0.056 nan 8.230 nan 0.000 0.477 197 L N 2.499 123.680 121.223 -0.069 0.000 2.454 197 L HA 0.371 4.711 4.340 -0.001 0.000 0.256 197 L C -1.971 174.872 176.870 -0.046 0.000 1.136 197 L CA -1.808 52.984 54.840 -0.080 0.000 0.804 197 L CB 0.307 42.276 42.059 -0.151 0.000 1.181 197 L HN 0.378 nan 8.230 nan 0.000 0.469 198 P HA 0.040 nan 4.420 nan 0.000 0.271 198 P C -0.295 177.005 177.300 0.001 0.000 1.218 198 P CA -0.241 62.852 63.100 -0.013 0.000 0.780 198 P CB 0.514 32.208 31.700 -0.010 0.000 0.901 199 D N 0.395 120.802 120.400 0.012 0.000 2.158 199 D HA -0.162 4.478 4.640 -0.001 0.000 0.197 199 D C 1.775 178.101 176.300 0.044 0.000 0.995 199 D CA 1.870 55.886 54.000 0.027 0.000 0.846 199 D CB -0.552 40.264 40.800 0.027 0.000 0.941 199 D HN 0.409 nan 8.370 nan 0.000 0.456 200 S N -0.058 115.665 115.700 0.039 0.000 2.469 200 S HA -0.135 4.335 4.470 -0.001 0.000 0.238 200 S C 1.478 176.125 174.600 0.078 0.000 0.998 200 S CA 0.785 59.016 58.200 0.051 0.000 0.957 200 S CB -0.236 62.984 63.200 0.033 0.000 0.764 200 S HN 0.326 nan 8.310 nan 0.000 0.514 201 E N 0.450 120.695 120.200 0.074 0.000 2.481 201 E HA 0.136 4.486 4.350 -0.001 0.000 0.198 201 E C 0.724 177.478 176.600 0.255 0.000 1.027 201 E CA 0.440 56.908 56.400 0.114 0.000 0.900 201 E CB 0.929 30.635 29.700 0.010 0.000 0.993 201 E HN 0.633 nan 8.360 nan 0.000 0.482 202 V N -2.810 117.209 119.914 0.176 0.000 3.172 202 V HA 0.219 4.339 4.120 -0.001 0.000 0.343 202 V C 0.945 177.030 176.094 -0.014 0.000 1.429 202 V CA -0.337 61.996 62.300 0.056 0.000 1.149 202 V CB 0.163 32.000 31.823 0.024 0.000 1.106 202 V HN -0.011 nan 8.190 nan 0.000 0.526 203 E N 1.531 121.825 120.200 0.156 0.000 2.153 203 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 203 E C 1.877 178.547 176.600 0.117 0.000 0.988 203 E CA 1.773 58.248 56.400 0.124 0.000 0.811 203 E CB -0.302 29.482 29.700 0.139 0.000 0.746 203 E HN 0.977 nan 8.360 nan 0.000 0.466 204 H N 0.343 119.460 119.070 0.079 0.000 2.545 204 H HA -0.012 4.543 4.556 -0.001 0.000 0.282 204 H C 1.664 177.043 175.328 0.084 0.000 1.020 204 H CA 0.662 56.752 56.048 0.071 0.000 1.243 204 H CB -0.292 29.511 29.762 0.067 0.000 1.377 204 H HN 0.208 nan 8.280 nan 0.000 0.581 205 L N 0.926 121.985 121.223 -0.274 0.000 2.585 205 L HA 0.158 4.497 4.340 -0.001 0.000 0.226 205 L C 0.419 177.299 176.870 0.016 0.000 1.113 205 L CA -0.247 54.516 54.840 -0.129 0.000 0.876 205 L CB 0.481 42.447 42.059 -0.153 0.000 1.072 205 L HN -0.051 nan 8.230 nan 0.000 0.468 206 V N 1.857 121.787 119.914 0.028 0.000 2.637 206 V HA 0.080 4.200 4.120 -0.001 0.000 0.296 206 V C 0.195 176.329 176.094 0.065 0.000 1.046 206 V CA 0.375 62.719 62.300 0.072 0.000 1.066 206 V CB 1.296 33.156 31.823 0.062 0.000 0.968 206 V HN 0.080 nan 8.190 nan 0.000 0.483 207 I N 3.722 124.352 120.570 0.100 0.000 2.466 207 I HA 0.358 4.527 4.170 -0.001 0.000 0.289 207 I C -0.870 175.283 176.117 0.060 0.000 1.026 207 I CA -0.411 60.905 61.300 0.027 0.000 1.078 207 I CB 2.054 39.983 38.000 -0.119 0.000 1.249 207 I HN 0.554 nan 8.210 nan 0.000 0.429 208 D N 6.464 126.876 120.400 0.020 0.000 2.462 208 D HA 0.238 4.878 4.640 -0.001 0.000 0.249 208 D C -0.505 175.800 176.300 0.008 0.000 1.117 208 D CA -0.473 53.545 54.000 0.029 0.000 0.900 208 D CB 0.688 41.502 40.800 0.024 0.000 1.039 208 D HN 0.181 nan 8.370 nan 0.000 0.516 209 R N 3.047 123.558 120.500 0.017 0.000 2.254 209 R HA 0.256 4.596 4.340 -0.001 0.000 0.318 209 R C 0.748 177.054 176.300 0.011 0.000 1.031 209 R CA -0.362 55.738 56.100 -0.000 0.000 0.905 209 R CB 1.232 31.532 30.300 0.000 0.000 1.050 209 R HN 0.407 nan 8.270 nan 0.000 0.456 210 K N 1.171 121.571 120.400 0.001 0.000 2.505 210 K HA -0.040 4.279 4.320 -0.001 0.000 0.192 210 K C 0.344 176.945 176.600 0.002 0.000 1.025 210 K CA 0.587 56.875 56.287 0.003 0.000 1.086 210 K CB 0.351 32.851 32.500 -0.001 0.000 0.840 210 K HN 0.525 nan 8.250 nan 0.000 0.514 211 D N 0.450 120.851 120.400 0.003 0.000 2.462 211 D HA -0.018 4.621 4.640 -0.001 0.000 0.221 211 D C 0.184 176.488 176.300 0.008 0.000 1.173 211 D CA -0.435 53.566 54.000 0.002 0.000 0.831 211 D CB -0.135 40.663 40.800 -0.003 0.000 1.001 211 D HN -0.021 nan 8.370 nan 0.000 0.499 212 L N 1.299 122.531 121.223 0.015 0.000 2.462 212 L HA 0.221 4.561 4.340 -0.001 0.000 0.272 212 L C -0.843 176.026 176.870 -0.001 0.000 1.166 212 L CA -0.082 54.769 54.840 0.019 0.000 0.880 212 L CB 1.198 43.276 42.059 0.031 0.000 1.142 212 L HN -0.117 nan 8.230 nan 0.000 0.473 213 V N 7.117 127.023 119.914 -0.013 0.000 2.325 213 V HA 0.318 4.437 4.120 -0.001 0.000 0.280 213 V C 0.148 176.218 176.094 -0.040 0.000 1.016 213 V CA -0.712 61.574 62.300 -0.023 0.000 0.818 213 V CB 1.162 32.971 31.823 -0.023 0.000 1.019 213 V HN 0.718 nan 8.190 nan 0.000 0.434 214 M N 3.976 123.554 119.600 -0.037 0.000 2.227 214 M HA 0.162 4.641 4.480 -0.001 0.000 0.349 214 M C 1.306 177.577 176.300 -0.048 0.000 1.443 214 M CA 0.292 55.563 55.300 -0.050 0.000 1.110 214 M CB 0.623 33.200 32.600 -0.038 0.000 1.773 214 M HN 0.797 nan 8.290 nan 0.000 0.463 215 T N -0.492 114.024 114.554 -0.063 0.000 3.022 215 T HA 0.252 4.601 4.350 -0.001 0.000 0.250 215 T C 0.510 175.183 174.700 -0.046 0.000 1.060 215 T CA -0.019 62.049 62.100 -0.053 0.000 1.013 215 T CB 0.403 69.233 68.868 -0.063 0.000 0.982 215 T HN 0.599 nan 8.240 nan 0.000 0.508 216 N N 0.941 119.612 118.700 -0.049 0.000 2.591 216 N HA 0.244 4.984 4.740 -0.001 0.000 0.263 216 N C -1.451 174.039 175.510 -0.033 0.000 1.308 216 N CA -0.653 52.375 53.050 -0.037 0.000 0.837 216 N CB 1.936 40.401 38.487 -0.037 0.000 1.548 216 N HN 0.064 nan 8.380 nan 0.000 0.493 217 Q N 0.928 120.713 119.800 -0.024 0.000 2.340 217 Q HA 0.129 4.469 4.340 -0.001 0.000 0.249 217 Q C -0.001 175.988 176.000 -0.019 0.000 0.957 217 Q CA -0.083 55.708 55.803 -0.021 0.000 0.882 217 Q CB 1.002 29.730 28.738 -0.017 0.000 1.235 217 Q HN 0.538 nan 8.270 nan 0.000 0.439 218 E N 1.628 121.818 120.200 -0.017 0.000 2.422 218 E HA 0.149 4.498 4.350 -0.001 0.000 0.260 218 E C -0.581 176.011 176.600 -0.015 0.000 1.108 218 E CA -0.073 56.319 56.400 -0.012 0.000 0.943 218 E CB 0.333 30.028 29.700 -0.008 0.000 0.961 218 E HN 0.491 nan 8.360 nan 0.000 0.443 219 I N 0.240 120.800 120.570 -0.016 0.000 2.562 219 I HA 0.453 4.623 4.170 -0.001 0.000 0.301 219 I C 0.371 176.465 176.117 -0.038 0.000 1.003 219 I CA -0.767 60.517 61.300 -0.028 0.000 1.127 219 I CB 2.023 40.003 38.000 -0.033 0.000 1.304 219 I HN 0.383 nan 8.210 nan 0.000 0.446 220 E N 2.103 122.275 120.200 -0.045 0.000 2.251 220 E HA -0.004 4.346 4.350 -0.001 0.000 0.194 220 E C 0.327 176.878 176.600 -0.081 0.000 0.964 220 E CA 0.553 56.922 56.400 -0.051 0.000 0.868 220 E CB 0.207 29.884 29.700 -0.039 0.000 0.828 220 E HN 0.713 nan 8.360 nan 0.000 0.481 221 Q N 2.272 122.013 119.800 -0.098 0.000 2.307 221 Q HA 0.062 4.402 4.340 -0.001 0.000 0.259 221 Q C -0.604 175.261 176.000 -0.225 0.000 0.998 221 Q CA -0.136 55.586 55.803 -0.135 0.000 0.923 221 Q CB 0.580 29.260 28.738 -0.096 0.000 1.196 221 Q HN 0.032 nan 8.270 nan 0.000 0.416 222 T N 1.160 115.494 114.554 -0.367 0.000 2.932 222 T HA 0.323 4.672 4.350 -0.001 0.000 0.312 222 T C 0.161 174.497 174.700 -0.608 0.000 1.071 222 T CA -0.538 61.121 62.100 -0.735 0.000 1.128 222 T CB 1.229 69.193 68.868 -1.508 0.000 0.984 222 T HN 0.548 nan 8.240 nan 0.000 0.549 223 T N 2.232 116.504 114.554 -0.471 0.000 2.933 223 T HA 0.501 4.850 4.350 -0.001 0.000 0.305 223 T C -2.758 172.086 174.700 0.241 0.000 1.092 223 T CA -1.872 60.183 62.100 -0.075 0.000 1.008 223 T CB 2.009 70.856 68.868 -0.035 0.000 1.102 223 T HN 0.520 nan 8.240 nan 0.000 0.469 224 P HA 0.245 nan 4.420 nan 0.000 0.220 224 P C -0.798 176.573 177.300 0.118 0.000 1.778 224 P CA -0.149 63.102 63.100 0.252 0.000 0.912 224 P CB -0.846 30.943 31.700 0.149 0.000 1.861 225 K N -1.586 118.885 120.400 0.119 0.000 2.579 225 K HA 0.469 4.789 4.320 -0.001 0.000 0.284 225 K C -0.737 175.906 176.600 0.072 0.000 0.990 225 K CA -0.822 55.505 56.287 0.067 0.000 0.880 225 K CB 0.451 32.980 32.500 0.049 0.000 1.488 225 K HN -0.129 nan 8.250 nan 0.000 0.425 226 T N -0.811 113.767 114.554 0.039 0.000 2.851 226 T HA 0.353 4.703 4.350 -0.001 0.000 0.298 226 T C -0.029 174.745 174.700 0.124 0.000 0.977 226 T CA -0.620 61.500 62.100 0.033 0.000 1.126 226 T CB 0.688 69.493 68.868 -0.105 0.000 0.916 226 T HN 0.316 nan 8.240 nan 0.000 0.529 227 V N 4.198 124.230 119.914 0.198 0.000 2.325 227 V HA 0.404 4.524 4.120 -0.001 0.000 0.280 227 V C 0.496 176.720 176.094 0.216 0.000 1.016 227 V CA -0.969 61.432 62.300 0.169 0.000 0.818 227 V CB 0.865 32.748 31.823 0.100 0.000 1.019 227 V HN 0.926 nan 8.190 nan 0.000 0.434 228 R N 3.526 124.110 120.500 0.140 0.000 2.389 228 R HA 0.419 4.759 4.340 -0.001 0.000 0.295 228 R C 0.466 176.671 176.300 -0.159 0.000 1.075 228 R CA -0.093 55.908 56.100 -0.165 0.000 1.005 228 R CB 0.682 30.842 30.300 -0.234 0.000 0.987 228 R HN 0.743 nan 8.270 nan 0.000 0.452 229 L N 2.782 123.865 121.223 -0.233 0.000 2.575 229 L HA 0.420 4.760 4.340 -0.001 0.000 0.228 229 L C 0.966 177.740 176.870 -0.161 0.000 1.075 229 L CA 0.205 54.956 54.840 -0.149 0.000 0.867 229 L CB 0.792 42.783 42.059 -0.113 0.000 1.097 229 L HN 0.854 nan 8.230 nan 0.000 0.485 230 G N 0.540 109.197 108.800 -0.237 0.000 2.441 230 G HA2 0.519 4.479 3.960 -0.001 0.000 0.294 230 G HA3 0.519 4.479 3.960 -0.001 0.000 0.294 230 G C -1.847 172.927 174.900 -0.211 0.000 1.393 230 G CA -0.459 44.533 45.100 -0.180 0.000 0.796 230 G HN 0.000 nan 8.290 nan 0.000 0.494 231 I N -2.696 117.800 120.570 -0.123 0.000 3.074 231 I HA 0.917 5.087 4.170 -0.001 0.000 0.310 231 I C -1.270 174.838 176.117 -0.015 0.000 1.153 231 I CA -1.360 59.888 61.300 -0.087 0.000 0.993 231 I CB 2.131 40.089 38.000 -0.071 0.000 1.237 231 I HN 0.515 nan 8.210 nan 0.000 0.443 232 V N 2.628 122.562 119.914 0.033 0.000 2.960 232 V HA 0.806 4.925 4.120 -0.001 0.000 0.315 232 V C 0.933 177.044 176.094 0.029 0.000 1.087 232 V CA 0.702 63.037 62.300 0.059 0.000 0.982 232 V CB 1.447 33.360 31.823 0.149 0.000 1.039 232 V HN 1.301 nan 8.190 nan 0.000 0.437 233 G N 3.993 112.800 108.800 0.012 0.000 2.651 233 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.315 233 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.315 233 G C 0.571 175.472 174.900 0.001 0.000 1.258 233 G CA 0.982 46.083 45.100 0.002 0.000 1.002 233 G HN 0.745 nan 8.290 nan 0.000 0.551 234 K N 1.841 122.243 120.400 0.002 0.000 2.410 234 K HA 0.414 4.733 4.320 -0.001 0.000 0.200 234 K C 1.481 178.082 176.600 0.001 0.000 1.023 234 K CA 0.669 56.957 56.287 0.000 0.000 1.149 234 K CB 0.197 32.698 32.500 0.001 0.000 0.859 234 K HN 1.807 nan 8.250 nan 0.000 0.514 235 G N 1.515 110.316 108.800 0.002 0.000 2.198 235 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.260 235 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.260 235 G C 0.414 175.319 174.900 0.009 0.000 1.025 235 G CA 0.021 45.118 45.100 -0.004 0.000 0.769 235 G HN 0.492 nan 8.290 nan 0.000 0.507 236 G N -1.292 107.520 108.800 0.020 0.000 2.535 236 G HA2 0.519 4.479 3.960 -0.001 0.000 0.282 236 G HA3 0.519 4.479 3.960 -0.001 0.000 0.282 236 G C 0.273 175.198 174.900 0.043 0.000 1.350 236 G CA -0.410 44.706 45.100 0.027 0.000 1.039 236 G HN 0.550 nan 8.290 nan 0.000 0.509 237 Q N -0.625 119.203 119.800 0.047 0.000 2.300 237 Q HA 0.368 4.707 4.340 -0.001 0.000 0.280 237 Q C 1.146 177.189 176.000 0.071 0.000 1.033 237 Q CA 1.195 57.035 55.803 0.062 0.000 0.903 237 Q CB 0.768 29.539 28.738 0.055 0.000 1.195 237 Q HN 1.112 nan 8.270 nan 0.000 0.386 238 G N 2.783 111.642 108.800 0.099 0.000 2.176 238 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.253 238 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.253 238 G C 0.140 175.168 174.900 0.214 0.000 0.979 238 G CA 0.193 45.375 45.100 0.137 0.000 0.641 238 G HN 0.707 nan 8.290 nan 0.000 0.530 239 E N -0.331 119.963 120.200 0.158 0.000 2.887 239 E HA 0.257 4.607 4.350 -0.001 0.000 0.206 239 E C 0.495 177.137 176.600 0.070 0.000 0.983 239 E CA -0.364 56.144 56.400 0.179 0.000 1.141 239 E CB 0.709 30.458 29.700 0.082 0.000 1.061 239 E HN 0.465 nan 8.360 nan 0.000 0.468 240 R N 0.918 121.402 120.500 -0.028 0.000 2.599 240 R HA 0.569 4.909 4.340 -0.001 0.000 0.295 240 R C -0.578 175.367 176.300 -0.591 0.000 0.963 240 R CA -0.526 55.398 56.100 -0.292 0.000 0.883 240 R CB 2.077 32.234 30.300 -0.239 0.000 1.171 240 R HN -0.015 nan 8.270 nan 0.000 0.450 241 I N 3.003 123.123 120.570 -0.749 0.000 2.404 241 I HA 0.401 4.571 4.170 -0.001 0.000 0.293 241 I C -0.819 174.776 176.117 -0.870 0.000 0.992 241 I CA -0.781 60.058 61.300 -0.767 0.000 1.149 241 I CB 1.043 38.734 38.000 -0.515 0.000 1.315 241 I HN 0.457 nan 8.210 nan 0.000 0.446 242 Y N 2.556 122.565 120.300 -0.485 0.000 2.630 242 Y HA 0.450 5.000 4.550 -0.000 0.000 0.337 242 Y C 0.505 176.352 175.900 -0.088 0.000 1.051 242 Y CA -0.925 57.003 58.100 -0.285 0.000 1.121 242 Y CB 1.621 39.897 38.460 -0.306 0.000 1.299 242 Y HN 0.425 nan 8.280 nan 0.000 0.498 243 S N -0.198 115.625 115.700 0.204 0.000 2.537 243 S HA 0.135 4.604 4.470 -0.001 0.000 0.275 243 S C 0.963 175.724 174.600 0.269 0.000 1.272 243 S CA -0.091 58.217 58.200 0.179 0.000 1.050 243 S CB 0.460 63.719 63.200 0.098 0.000 0.961 243 S HN 0.825 nan 8.310 nan 0.000 0.496 244 T N 2.679 117.360 114.554 0.212 0.000 3.118 244 T HA 0.125 4.475 4.350 -0.001 0.000 0.260 244 T C 1.283 176.042 174.700 0.098 0.000 1.139 244 T CA 0.328 62.510 62.100 0.136 0.000 1.085 244 T CB -0.149 68.754 68.868 0.059 0.000 0.934 244 T HN 0.536 nan 8.240 nan 0.000 0.518 245 R N 0.934 121.475 120.500 0.069 0.000 2.310 245 R HA 0.447 4.786 4.340 -0.001 0.000 0.202 245 R C 1.460 177.746 176.300 -0.024 0.000 0.933 245 R CA 0.275 56.363 56.100 -0.019 0.000 1.054 245 R CB -0.175 30.081 30.300 -0.074 0.000 0.985 245 R HN 0.576 nan 8.270 nan 0.000 0.489 246 G N -0.134 108.734 108.800 0.113 0.000 2.890 246 G HA2 0.518 4.478 3.960 -0.001 0.000 0.189 246 G HA3 0.518 4.478 3.960 -0.001 0.000 0.189 246 G C -0.234 174.832 174.900 0.276 0.000 1.342 246 G CA -0.634 44.572 45.100 0.176 0.000 1.026 246 G HN 0.169 nan 8.290 nan 0.000 0.579 247 I N -2.221 118.466 120.570 0.195 0.000 2.822 247 I HA 0.801 4.971 4.170 -0.001 0.000 0.312 247 I C 0.359 176.524 176.117 0.080 0.000 1.011 247 I CA -1.283 60.088 61.300 0.119 0.000 1.105 247 I CB 1.994 40.029 38.000 0.058 0.000 1.291 247 I HN 0.542 nan 8.210 nan 0.000 0.474 248 A N 3.650 126.494 122.820 0.039 0.000 2.425 248 A HA 0.399 4.719 4.320 -0.001 0.000 0.249 248 A C -0.229 177.343 177.584 -0.021 0.000 1.084 248 A CA -0.246 51.833 52.037 0.069 0.000 0.781 248 A CB 0.185 19.190 19.000 0.008 0.000 1.019 248 A HN 0.658 nan 8.150 nan 0.000 0.490 249 I N 1.705 122.214 120.570 -0.100 0.000 2.696 249 I HA 0.396 4.566 4.170 -0.001 0.000 0.284 249 I C 1.207 177.274 176.117 -0.083 0.000 1.129 249 I CA 0.448 61.579 61.300 -0.282 0.000 1.410 249 I CB 0.955 38.585 38.000 -0.617 0.000 1.399 249 I HN 0.707 nan 8.210 nan 0.000 0.579 250 G N 7.700 116.462 108.800 -0.064 0.000 2.225 250 G HA2 0.186 4.146 3.960 -0.001 0.000 0.245 250 G HA3 0.186 4.146 3.960 -0.001 0.000 0.245 250 G C -0.047 174.865 174.900 0.021 0.000 1.249 250 G CA -0.511 44.585 45.100 -0.006 0.000 0.919 250 G HN 0.691 nan 8.290 nan 0.000 0.486 251 L N 1.461 122.712 121.223 0.047 0.000 2.467 251 L HA 0.298 4.638 4.340 -0.001 0.000 0.270 251 L C 0.981 177.890 176.870 0.064 0.000 1.205 251 L CA 0.089 54.971 54.840 0.070 0.000 0.828 251 L CB 1.001 43.121 42.059 0.102 0.000 1.101 251 L HN 0.539 nan 8.230 nan 0.000 0.479 252 S N 0.297 116.033 115.700 0.060 0.000 2.542 252 S HA 0.663 5.132 4.470 -0.001 0.000 0.293 252 S C 0.380 174.998 174.600 0.029 0.000 1.089 252 S CA 0.010 58.242 58.200 0.054 0.000 0.961 252 S CB 1.957 65.190 63.200 0.055 0.000 1.062 252 S HN 0.661 nan 8.310 nan 0.000 0.483 253 A N 2.827 125.648 122.820 0.002 0.000 1.924 253 A HA 0.281 4.601 4.320 -0.001 0.000 0.211 253 A C 0.738 178.123 177.584 -0.331 0.000 1.198 253 A CA 0.600 52.535 52.037 -0.170 0.000 0.657 253 A CB -0.505 18.355 19.000 -0.233 0.000 0.852 253 A HN 0.845 nan 8.150 nan 0.000 0.454 254 Y N 0.209 120.534 120.300 0.041 0.000 2.584 254 Y HA 0.369 4.918 4.550 -0.001 0.000 0.254 254 Y C 1.519 177.433 175.900 0.023 0.000 1.177 254 Y CA -0.641 57.478 58.100 0.031 0.000 1.216 254 Y CB -0.026 38.451 38.460 0.029 0.000 1.172 254 Y HN 0.281 nan 8.280 nan 0.000 0.529 255 G N 0.247 109.118 108.800 0.117 0.000 2.544 255 G HA2 0.409 4.368 3.960 -0.001 0.000 0.242 255 G HA3 0.409 4.368 3.960 -0.001 0.000 0.242 255 G C 0.489 175.421 174.900 0.052 0.000 1.247 255 G CA 0.299 45.448 45.100 0.081 0.000 0.840 255 G HN 0.351 nan 8.290 nan 0.000 0.578 256 G N -1.304 107.523 108.800 0.046 0.000 2.990 256 G HA2 0.840 4.800 3.960 -0.001 0.000 0.208 256 G HA3 0.840 4.800 3.960 -0.001 0.000 0.208 256 G C 0.282 175.195 174.900 0.021 0.000 1.334 256 G CA 0.011 45.127 45.100 0.027 0.000 1.024 256 G HN 2.032 nan 8.290 nan 0.000 0.574 257 G N -1.821 106.983 108.800 0.005 0.000 2.699 257 G HA2 0.080 4.039 3.960 -0.001 0.000 0.686 257 G HA3 0.080 4.039 3.960 -0.001 0.000 0.686 257 G C 0.524 175.391 174.900 -0.054 0.000 1.301 257 G CA 0.136 45.236 45.100 0.000 0.000 0.816 257 G HN 1.304 nan 8.290 nan 0.000 0.595 258 I N -0.212 120.280 120.570 -0.129 0.000 2.567 258 I HA 0.164 4.334 4.170 -0.001 0.000 0.257 258 I C 1.485 177.352 176.117 -0.416 0.000 1.184 258 I CA 1.178 62.295 61.300 -0.304 0.000 1.451 258 I CB -0.254 37.478 38.000 -0.446 0.000 1.089 258 I HN 0.399 nan 8.210 nan 0.000 0.441 259 F N 1.194 121.115 119.950 -0.048 0.000 2.925 259 F HA 0.536 5.063 4.527 -0.001 0.000 0.302 259 F C 1.132 176.881 175.800 -0.085 0.000 1.189 259 F CA -0.492 57.471 58.000 -0.062 0.000 1.346 259 F CB -1.031 37.941 39.000 -0.047 0.000 0.954 259 F HN -0.075 nan 8.300 nan 0.000 0.506 260 A N 0.849 123.671 122.820 0.004 0.000 2.587 260 A HA 0.196 4.516 4.320 -0.001 0.000 0.233 260 A C 1.472 178.984 177.584 -0.120 0.000 1.049 260 A CA 0.240 52.253 52.037 -0.040 0.000 0.754 260 A CB 0.229 19.191 19.000 -0.062 0.000 0.977 260 A HN 0.569 nan 8.150 nan 0.000 0.509 261 K N -0.685 119.674 120.400 -0.068 0.000 3.870 261 K HA -0.274 4.046 4.320 -0.001 0.000 0.370 261 K C 1.178 177.757 176.600 -0.035 0.000 0.607 261 K CA 2.822 59.066 56.287 -0.073 0.000 1.617 261 K CB -2.414 29.987 32.500 -0.165 0.000 1.221 261 K HN 1.433 nan 8.250 nan 0.000 0.485 262 T N -2.257 112.263 114.554 -0.057 0.000 2.969 262 T HA 0.440 4.790 4.350 -0.001 0.000 0.250 262 T C 0.901 175.683 174.700 0.135 0.000 1.021 262 T CA 1.452 63.587 62.100 0.059 0.000 1.003 262 T CB 0.937 69.843 68.868 0.063 0.000 1.040 262 T HN 1.198 nan 8.240 nan 0.000 0.492 263 G N -0.057 108.801 108.800 0.096 0.000 2.746 263 G HA2 0.330 4.290 3.960 -0.001 0.000 0.685 263 G HA3 0.330 4.290 3.960 -0.001 0.000 0.685 263 G C -0.089 174.720 174.900 -0.153 0.000 1.350 263 G CA -0.545 44.569 45.100 0.023 0.000 0.837 263 G HN 1.006 nan 8.290 nan 0.000 0.564 264 G N -0.965 107.444 108.800 -0.652 0.000 2.410 264 G HA2 0.763 4.722 3.960 -0.001 0.000 0.330 264 G HA3 0.763 4.722 3.960 -0.001 0.000 0.330 264 G C -1.181 173.187 174.900 -0.887 0.000 1.142 264 G CA -0.641 43.785 45.100 -1.123 0.000 0.902 264 G HN 0.823 nan 8.290 nan 0.000 0.491 265 Y N -0.476 119.663 120.300 -0.269 0.000 2.512 265 Y HA 0.406 4.956 4.550 -0.000 0.000 0.348 265 Y C -0.237 175.610 175.900 -0.089 0.000 0.990 265 Y CA -0.938 57.097 58.100 -0.108 0.000 1.033 265 Y CB 2.539 40.984 38.460 -0.025 0.000 1.259 265 Y HN 0.496 nan 8.280 nan 0.000 0.461 266 L N 3.970 125.240 121.223 0.077 0.000 2.283 266 L HA 0.616 4.956 4.340 -0.001 0.000 0.287 266 L C -1.214 175.702 176.870 0.076 0.000 1.073 266 L CA -0.250 54.616 54.840 0.043 0.000 0.822 266 L CB 0.039 42.105 42.059 0.011 0.000 1.186 266 L HN 0.410 nan 8.230 nan 0.000 0.436 267 V N 5.378 125.332 119.914 0.065 0.000 2.443 267 V HA 0.352 4.472 4.120 -0.001 0.000 0.293 267 V C 0.349 176.466 176.094 0.039 0.000 1.021 267 V CA -0.862 61.470 62.300 0.054 0.000 0.848 267 V CB 1.124 32.980 31.823 0.056 0.000 0.998 267 V HN 0.882 nan 8.190 nan 0.000 0.424 268 N N 3.905 122.622 118.700 0.029 0.000 2.716 268 N HA -0.242 4.498 4.740 -0.001 0.000 0.250 268 N C 1.148 176.671 175.510 0.023 0.000 1.033 268 N CA 0.693 53.757 53.050 0.023 0.000 0.727 268 N CB -0.686 37.814 38.487 0.022 0.000 0.950 268 N HN 1.422 nan 8.380 nan 0.000 0.541 269 G N -1.255 107.558 108.800 0.022 0.000 2.179 269 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.260 269 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.260 269 G C 0.023 174.939 174.900 0.026 0.000 0.977 269 G CA 0.949 46.061 45.100 0.019 0.000 0.641 269 G HN 0.481 nan 8.290 nan 0.000 0.533 270 K N 0.372 120.793 120.400 0.035 0.000 2.281 270 K HA 0.668 4.988 4.320 -0.001 0.000 0.242 270 K C -0.014 176.621 176.600 0.059 0.000 0.971 270 K CA -0.132 56.184 56.287 0.048 0.000 0.834 270 K CB 1.727 34.259 32.500 0.053 0.000 1.181 270 K HN 0.261 nan 8.250 nan 0.000 0.435 271 T N -0.547 114.058 114.554 0.084 0.000 2.771 271 T HA 0.606 4.956 4.350 -0.001 0.000 0.281 271 T C -0.431 174.392 174.700 0.205 0.000 0.982 271 T CA -0.952 61.207 62.100 0.099 0.000 0.978 271 T CB 0.744 69.681 68.868 0.115 0.000 0.930 271 T HN 0.790 nan 8.240 nan 0.000 0.447 272 R N 1.507 122.119 120.500 0.186 0.000 2.764 272 R HA 0.629 4.969 4.340 -0.001 0.000 0.270 272 R C -0.890 175.578 176.300 0.280 0.000 1.014 272 R CA -1.263 55.000 56.100 0.271 0.000 0.904 272 R CB 1.546 31.937 30.300 0.153 0.000 1.236 272 R HN 0.737 nan 8.270 nan 0.000 0.466 273 K N 1.486 122.087 120.400 0.335 0.000 2.209 273 K HA 0.430 4.750 4.320 -0.001 0.000 0.238 273 K C -0.463 176.270 176.600 0.222 0.000 1.028 273 K CA -0.900 55.568 56.287 0.302 0.000 0.935 273 K CB 0.798 33.457 32.500 0.265 0.000 1.162 273 K HN 0.383 nan 8.250 nan 0.000 0.485 274 L N 0.755 122.107 121.223 0.216 0.000 2.439 274 L HA 0.245 4.584 4.340 -0.001 0.000 0.261 274 L C 0.445 177.499 176.870 0.307 0.000 1.153 274 L CA -0.784 54.173 54.840 0.194 0.000 0.808 274 L CB 0.549 42.690 42.059 0.138 0.000 1.126 274 L HN 0.702 nan 8.230 nan 0.000 0.460 275 H N 2.073 121.229 119.070 0.143 0.000 2.511 275 H HA 0.160 4.715 4.556 -0.001 0.000 0.346 275 H C -1.913 173.471 175.328 0.094 0.000 1.128 275 H CA -1.359 54.771 56.048 0.137 0.000 1.342 275 H CB 1.590 31.387 29.762 0.059 0.000 1.470 275 H HN 0.258 nan 8.280 nan 0.000 0.546 276 P HA -0.211 nan 4.420 nan 0.000 0.216 276 P C 1.300 178.596 177.300 -0.007 0.000 1.150 276 P CA 1.365 64.383 63.100 -0.135 0.000 0.843 276 P CB 0.200 31.722 31.700 -0.297 0.000 0.787 277 R N 0.625 121.330 120.500 0.340 0.000 2.115 277 R HA -0.101 4.239 4.340 -0.001 0.000 0.230 277 R C 1.850 178.116 176.300 -0.056 0.000 1.111 277 R CA 1.632 57.791 56.100 0.098 0.000 0.976 277 R CB -1.044 29.303 30.300 0.078 0.000 0.870 277 R HN 0.220 nan 8.270 nan 0.000 0.445 278 E N -0.999 119.200 120.200 -0.000 0.000 2.158 278 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 278 E C 2.036 178.557 176.600 -0.131 0.000 0.982 278 E CA 1.135 57.497 56.400 -0.062 0.000 0.823 278 E CB -0.128 29.558 29.700 -0.023 0.000 0.766 278 E HN 0.313 nan 8.360 nan 0.000 0.468 279 C N 1.008 120.209 119.300 -0.164 0.000 2.446 279 C HA -0.070 4.390 4.460 -0.001 0.000 0.277 279 C C 2.937 177.575 174.990 -0.586 0.000 1.275 279 C CA 0.849 59.712 59.018 -0.259 0.000 1.727 279 C CB -0.898 26.746 27.740 -0.160 0.000 2.010 279 C HN 0.526 nan 8.230 nan 0.000 0.486 280 A N 0.809 123.044 122.820 -0.976 0.000 1.883 280 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 280 A C 2.215 179.646 177.584 -0.255 0.000 1.186 280 A CA 1.620 53.064 52.037 -0.987 0.000 0.624 280 A CB -0.532 18.063 19.000 -0.675 0.000 0.822 280 A HN 0.674 nan 8.150 nan 0.000 0.444 281 R N -0.421 119.974 120.500 -0.175 0.000 2.081 281 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 281 R C 2.010 178.278 176.300 -0.053 0.000 1.131 281 R CA 1.602 57.661 56.100 -0.069 0.000 0.960 281 R CB -0.686 29.573 30.300 -0.068 0.000 0.856 281 R HN 0.597 nan 8.270 nan 0.000 0.436 282 V N -1.788 118.078 119.914 -0.080 0.000 3.141 282 V HA -0.019 4.101 4.120 -0.001 0.000 0.265 282 V C 1.529 177.625 176.094 0.002 0.000 1.126 282 V CA 1.255 63.527 62.300 -0.046 0.000 1.141 282 V CB -0.127 31.663 31.823 -0.055 0.000 0.743 282 V HN 0.173 nan 8.190 nan 0.000 0.492 283 M N 0.666 120.288 119.600 0.036 0.000 2.371 283 M HA 0.411 4.891 4.480 -0.001 0.000 0.246 283 M C 1.671 178.064 176.300 0.155 0.000 1.103 283 M CA 0.793 56.185 55.300 0.153 0.000 1.010 283 M CB -0.217 32.563 32.600 0.300 0.000 1.457 283 M HN 0.719 nan 8.290 nan 0.000 0.486 284 G N 0.523 109.369 108.800 0.076 0.000 2.143 284 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.249 284 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.249 284 G C -0.285 174.588 174.900 -0.044 0.000 0.981 284 G CA -0.168 44.929 45.100 -0.004 0.000 0.665 284 G HN 0.422 nan 8.290 nan 0.000 0.528 285 Y N 1.753 122.019 120.300 -0.057 0.000 2.346 285 Y HA 0.443 4.992 4.550 -0.000 0.000 0.330 285 Y C -1.022 174.877 175.900 -0.000 0.000 1.178 285 Y CA -1.631 56.446 58.100 -0.039 0.000 1.331 285 Y CB 0.818 39.241 38.460 -0.063 0.000 1.253 285 Y HN 0.058 nan 8.280 nan 0.000 0.529 286 P HA 0.015 nan 4.420 nan 0.000 0.274 286 P C -0.310 177.085 177.300 0.158 0.000 1.231 286 P CA -0.198 62.971 63.100 0.115 0.000 0.790 286 P CB 1.193 32.950 31.700 0.095 0.000 0.951 287 D N 0.247 120.704 120.400 0.094 0.000 2.350 287 D HA -0.106 4.534 4.640 -0.001 0.000 0.216 287 D C 1.767 178.124 176.300 0.094 0.000 0.968 287 D CA 1.277 55.328 54.000 0.084 0.000 0.894 287 D CB -0.275 40.548 40.800 0.039 0.000 0.909 287 D HN 0.423 nan 8.370 nan 0.000 0.520 288 S N -0.861 114.896 115.700 0.095 0.000 2.522 288 S HA -0.126 4.343 4.470 -0.001 0.000 0.227 288 S C 0.819 175.460 174.600 0.069 0.000 0.986 288 S CA -0.363 57.873 58.200 0.059 0.000 0.929 288 S CB -0.491 62.730 63.200 0.036 0.000 0.769 288 S HN 0.227 nan 8.310 nan 0.000 0.529 289 Y N 3.596 123.930 120.300 0.058 0.000 2.442 289 Y HA 0.308 4.858 4.550 -0.001 0.000 0.330 289 Y C 0.092 176.030 175.900 0.062 0.000 1.129 289 Y CA -0.502 57.643 58.100 0.076 0.000 1.365 289 Y CB 0.431 39.038 38.460 0.246 0.000 1.233 289 Y HN 0.075 nan 8.280 nan 0.000 0.529 290 K N 6.420 126.562 120.400 -0.429 0.000 2.276 290 K HA 0.382 4.702 4.320 -0.001 0.000 0.285 290 K C -0.634 175.916 176.600 -0.084 0.000 1.062 290 K CA -0.757 55.401 56.287 -0.214 0.000 0.918 290 K CB 0.811 33.148 32.500 -0.273 0.000 1.055 290 K HN 0.532 nan 8.250 nan 0.000 0.477 291 V N 0.155 120.146 119.914 0.128 0.000 2.834 291 V HA 0.143 4.263 4.120 -0.001 0.000 0.301 291 V C 0.515 176.662 176.094 0.089 0.000 1.066 291 V CA -0.760 61.670 62.300 0.217 0.000 1.052 291 V CB 1.032 33.031 31.823 0.294 0.000 1.021 291 V HN 0.760 nan 8.190 nan 0.000 0.480 292 H N 5.829 124.911 119.070 0.020 0.000 2.928 292 H HA 0.161 4.717 4.556 -0.001 0.000 0.338 292 H C -1.516 173.800 175.328 -0.021 0.000 1.047 292 H CA -0.623 55.423 56.048 -0.003 0.000 1.435 292 H CB 1.866 31.622 29.762 -0.010 0.000 1.428 292 H HN 0.625 nan 8.280 nan 0.000 0.590 293 P HA -0.133 nan 4.420 nan 0.000 0.219 293 P C 0.521 177.819 177.300 -0.004 0.000 1.146 293 P CA 0.726 63.731 63.100 -0.158 0.000 0.808 293 P CB 0.260 31.827 31.700 -0.222 0.000 0.779 294 S N 0.228 116.060 115.700 0.220 0.000 2.416 294 S HA 0.205 4.675 4.470 -0.001 0.000 0.287 294 S C 1.498 176.108 174.600 0.017 0.000 1.139 294 S CA -0.100 58.168 58.200 0.113 0.000 1.058 294 S CB -0.028 63.204 63.200 0.054 0.000 0.967 294 S HN 0.231 nan 8.310 nan 0.000 0.495 295 T N 2.510 117.024 114.554 -0.066 0.000 2.759 295 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 295 T C 1.981 176.584 174.700 -0.162 0.000 1.042 295 T CA 1.790 63.765 62.100 -0.208 0.000 1.140 295 T CB -0.684 68.067 68.868 -0.196 0.000 0.864 295 T HN 0.550 nan 8.240 nan 0.000 0.455 296 S N 0.542 116.233 115.700 -0.014 0.000 2.368 296 S HA -0.155 4.315 4.470 -0.001 0.000 0.225 296 S C 2.311 176.893 174.600 -0.030 0.000 1.030 296 S CA 1.033 59.268 58.200 0.058 0.000 0.999 296 S CB -0.492 62.704 63.200 -0.007 0.000 0.844 296 S HN 0.489 nan 8.310 nan 0.000 0.459 297 Q N 0.615 120.321 119.800 -0.157 0.000 2.172 297 Q HA 0.132 4.472 4.340 -0.001 0.000 0.200 297 Q C 2.460 178.359 176.000 -0.169 0.000 0.964 297 Q CA 1.296 56.951 55.803 -0.248 0.000 0.855 297 Q CB -0.848 27.572 28.738 -0.532 0.000 0.918 297 Q HN 0.648 nan 8.270 nan 0.000 0.444 298 A N -0.017 122.732 122.820 -0.118 0.000 1.898 298 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 298 A C 1.812 179.400 177.584 0.006 0.000 1.181 298 A CA 1.122 53.100 52.037 -0.097 0.000 0.620 298 A CB -0.756 18.215 19.000 -0.049 0.000 0.819 298 A HN 0.279 nan 8.150 nan 0.000 0.442 299 Y N 0.163 120.503 120.300 0.066 0.000 2.224 299 Y HA -0.174 4.375 4.550 -0.001 0.000 0.289 299 Y C 2.391 178.298 175.900 0.011 0.000 1.146 299 Y CA 1.552 59.704 58.100 0.087 0.000 1.182 299 Y CB -0.380 38.103 38.460 0.039 0.000 0.983 299 Y HN 0.369 nan 8.280 nan 0.000 0.524 300 K N 0.309 120.753 120.400 0.074 0.000 2.026 300 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 300 K C 1.947 178.490 176.600 -0.094 0.000 1.048 300 K CA 1.758 57.997 56.287 -0.080 0.000 0.929 300 K CB -0.124 32.272 32.500 -0.172 0.000 0.713 300 K HN 0.387 nan 8.250 nan 0.000 0.439 301 Q N -0.525 119.191 119.800 -0.140 0.000 2.050 301 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 301 Q C 2.013 177.868 176.000 -0.241 0.000 0.980 301 Q CA 1.824 57.494 55.803 -0.223 0.000 0.840 301 Q CB -0.158 28.366 28.738 -0.356 0.000 0.898 301 Q HN 0.262 nan 8.270 nan 0.000 0.424 302 F N -0.119 119.800 119.950 -0.052 0.000 2.234 302 F HA -0.012 4.514 4.527 -0.001 0.000 0.299 302 F C 2.273 178.070 175.800 -0.004 0.000 1.087 302 F CA 1.180 59.137 58.000 -0.070 0.000 1.340 302 F CB -0.700 38.258 39.000 -0.070 0.000 1.031 302 F HN 0.116 nan 8.300 nan 0.000 0.500 303 G N -1.052 107.847 108.800 0.166 0.000 2.598 303 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.215 303 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.215 303 G C 1.518 176.457 174.900 0.065 0.000 1.131 303 G CA 0.536 45.699 45.100 0.105 0.000 0.785 303 G HN 0.220 nan 8.290 nan 0.000 0.539 304 N N -0.421 118.306 118.700 0.045 0.000 2.322 304 N HA 0.121 4.861 4.740 -0.001 0.000 0.181 304 N C 1.212 176.763 175.510 0.068 0.000 1.088 304 N CA -0.040 53.038 53.050 0.047 0.000 0.885 304 N CB 0.425 38.932 38.487 0.033 0.000 1.013 304 N HN 0.143 nan 8.380 nan 0.000 0.472 305 S N -0.191 115.563 115.700 0.090 0.000 2.617 305 S HA 0.280 4.750 4.470 -0.001 0.000 0.255 305 S C 0.293 174.976 174.600 0.137 0.000 1.318 305 S CA -0.524 57.762 58.200 0.143 0.000 0.978 305 S CB 0.488 63.809 63.200 0.203 0.000 0.961 305 S HN 0.059 nan 8.310 nan 0.000 0.582 306 V N 0.089 120.091 119.914 0.148 0.000 2.850 306 V HA 0.710 4.830 4.120 -0.001 0.000 0.315 306 V C -0.406 175.729 176.094 0.068 0.000 1.064 306 V CA -0.869 61.458 62.300 0.045 0.000 0.979 306 V CB 1.383 33.120 31.823 -0.143 0.000 1.039 306 V HN 0.491 nan 8.190 nan 0.000 0.452 307 V N 4.677 124.613 119.914 0.036 0.000 2.353 307 V HA 0.205 4.325 4.120 -0.001 0.000 0.264 307 V C 1.513 177.547 176.094 -0.099 0.000 1.049 307 V CA -0.350 61.961 62.300 0.019 0.000 0.896 307 V CB 0.445 32.302 31.823 0.057 0.000 1.025 307 V HN 0.806 nan 8.190 nan 0.000 0.475 308 I N 4.054 124.511 120.570 -0.188 0.000 2.113 308 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 308 I C 2.134 178.103 176.117 -0.246 0.000 1.064 308 I CA 1.818 62.946 61.300 -0.286 0.000 1.320 308 I CB -1.218 36.551 38.000 -0.385 0.000 1.028 308 I HN 0.616 nan 8.210 nan 0.000 0.406 309 N N 0.979 119.558 118.700 -0.201 0.000 2.061 309 N HA -0.152 4.588 4.740 -0.001 0.000 0.193 309 N C 1.936 177.262 175.510 -0.306 0.000 1.030 309 N CA 1.288 54.176 53.050 -0.270 0.000 0.856 309 N CB -0.818 37.622 38.487 -0.079 0.000 1.023 309 N HN 0.207 nan 8.380 nan 0.000 0.424 310 V N 1.039 120.873 119.914 -0.134 0.000 2.343 310 V HA -0.172 3.947 4.120 -0.001 0.000 0.247 310 V C 2.186 178.145 176.094 -0.225 0.000 1.051 310 V CA 1.318 63.502 62.300 -0.194 0.000 1.036 310 V CB -0.600 31.058 31.823 -0.275 0.000 0.654 310 V HN 0.316 nan 8.190 nan 0.000 0.451 311 L N -0.680 120.424 121.223 -0.199 0.000 2.141 311 L HA -0.200 4.140 4.340 -0.001 0.000 0.209 311 L C 2.668 179.512 176.870 -0.043 0.000 1.094 311 L CA 1.427 56.204 54.840 -0.105 0.000 0.763 311 L CB -0.597 41.249 42.059 -0.355 0.000 0.908 311 L HN 0.419 nan 8.230 nan 0.000 0.437 312 Q N -0.808 118.882 119.800 -0.184 0.000 2.050 312 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 312 Q C 2.207 178.155 176.000 -0.086 0.000 0.980 312 Q CA 1.688 57.380 55.803 -0.184 0.000 0.840 312 Q CB -0.163 28.360 28.738 -0.358 0.000 0.898 312 Q HN 0.437 nan 8.270 nan 0.000 0.424 313 Y N 0.448 120.747 120.300 -0.002 0.000 2.181 313 Y HA -0.182 4.368 4.550 -0.001 0.000 0.288 313 Y C 2.044 177.961 175.900 0.028 0.000 1.146 313 Y CA 0.744 58.847 58.100 0.005 0.000 1.164 313 Y CB -0.372 38.069 38.460 -0.031 0.000 0.982 313 Y HN 0.103 nan 8.280 nan 0.000 0.515 314 I N -0.600 120.048 120.570 0.130 0.000 2.252 314 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 314 I C 2.556 178.714 176.117 0.069 0.000 1.102 314 I CA 1.168 62.511 61.300 0.072 0.000 1.385 314 I CB -0.615 37.398 38.000 0.023 0.000 1.064 314 I HN 0.167 nan 8.210 nan 0.000 0.414 315 A N 0.053 122.942 122.820 0.115 0.000 1.933 315 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 315 A C 2.289 179.944 177.584 0.119 0.000 1.175 315 A CA 1.486 53.588 52.037 0.109 0.000 0.628 315 A CB -1.043 18.045 19.000 0.146 0.000 0.814 315 A HN 0.516 nan 8.150 nan 0.000 0.444 316 Y N 1.204 121.534 120.300 0.049 0.000 2.181 316 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 316 Y C 2.147 178.081 175.900 0.056 0.000 1.146 316 Y CA 2.176 60.308 58.100 0.053 0.000 1.164 316 Y CB -0.149 38.353 38.460 0.070 0.000 0.982 316 Y HN 0.356 nan 8.280 nan 0.000 0.515 317 N N 0.270 119.120 118.700 0.250 0.000 2.244 317 N HA -0.135 4.604 4.740 -0.001 0.000 0.183 317 N C 1.820 177.452 175.510 0.203 0.000 1.016 317 N CA 1.593 54.726 53.050 0.138 0.000 0.866 317 N CB -0.328 38.137 38.487 -0.037 0.000 0.980 317 N HN 0.429 nan 8.380 nan 0.000 0.430 318 I N 0.149 120.877 120.570 0.263 0.000 2.202 318 I HA -0.155 4.015 4.170 -0.001 0.000 0.242 318 I C 2.320 178.538 176.117 0.168 0.000 1.091 318 I CA 1.258 62.729 61.300 0.286 0.000 1.368 318 I CB -0.596 37.423 38.000 0.032 0.000 1.058 318 I HN 0.164 nan 8.210 nan 0.000 0.410 319 G N -0.070 108.755 108.800 0.042 0.000 2.418 319 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 319 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 319 G C 1.756 176.615 174.900 -0.069 0.000 1.158 319 G CA 0.927 46.007 45.100 -0.034 0.000 0.771 319 G HN 0.346 nan 8.290 nan 0.000 0.545 320 S N 0.846 116.474 115.700 -0.120 0.000 2.359 320 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 320 S C 2.750 177.340 174.600 -0.016 0.000 1.035 320 S CA 1.524 59.666 58.200 -0.096 0.000 1.018 320 S CB -0.287 62.869 63.200 -0.073 0.000 0.876 320 S HN 0.380 nan 8.310 nan 0.000 0.448 321 S N 1.567 117.266 115.700 -0.002 0.000 2.368 321 S HA 0.075 4.545 4.470 -0.001 0.000 0.224 321 S C 1.811 176.398 174.600 -0.021 0.000 1.029 321 S CA 0.856 59.034 58.200 -0.037 0.000 0.988 321 S CB -0.411 62.713 63.200 -0.127 0.000 0.838 321 S HN 0.363 nan 8.310 nan 0.000 0.462 322 L N 1.664 122.892 121.223 0.009 0.000 2.131 322 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 322 L C 1.704 178.582 176.870 0.012 0.000 1.092 322 L CA 0.802 55.655 54.840 0.022 0.000 0.759 322 L CB -0.555 41.550 42.059 0.077 0.000 0.903 322 L HN 0.271 nan 8.230 nan 0.000 0.435 323 N N -0.348 118.364 118.700 0.020 0.000 2.463 323 N HA -0.063 4.677 4.740 -0.001 0.000 0.181 323 N C 0.270 175.810 175.510 0.049 0.000 1.078 323 N CA 0.327 53.385 53.050 0.014 0.000 0.902 323 N CB 0.064 38.550 38.487 -0.001 0.000 0.970 323 N HN 0.104 nan 8.380 nan 0.000 0.451 324 F N 2.473 122.376 119.950 -0.078 0.000 2.462 324 F HA 0.199 4.726 4.527 -0.000 0.000 0.354 324 F C -0.100 175.647 175.800 -0.088 0.000 1.192 324 F CA -0.602 57.353 58.000 -0.076 0.000 1.173 324 F CB -0.027 38.928 39.000 -0.075 0.000 1.402 324 F HN -0.272 nan 8.300 nan 0.000 0.595 325 K N 7.076 127.205 120.400 -0.451 0.000 2.877 325 K HA 0.273 4.593 4.320 -0.001 0.000 0.176 325 K C -2.325 173.944 176.600 -0.553 0.000 1.075 325 K CA -1.467 54.552 56.287 -0.446 0.000 0.939 325 K CB 0.362 32.693 32.500 -0.282 0.000 1.237 325 K HN 0.389 nan 8.250 nan 0.000 0.607 326 P HA 0.042 nan 4.420 nan 0.000 0.272 326 P C -0.403 176.699 177.300 -0.330 0.000 1.240 326 P CA -0.191 62.618 63.100 -0.485 0.000 0.791 326 P CB 0.649 32.045 31.700 -0.507 0.000 0.978 327 Y N 0.000 120.211 120.300 -0.149 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.043 58.100 -0.096 0.000 1.940 327 Y CB 0.000 38.419 38.460 -0.067 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758