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 2i9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNAASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT 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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 2 I N 1.806 122.317 120.570 -0.098 0.000 2.566 2 I HA 0.402 4.572 4.170 -0.000 0.000 0.303 2 I C 0.022 176.109 176.117 -0.049 0.000 0.983 2 I CA 0.047 61.308 61.300 -0.065 0.000 1.235 2 I CB 1.713 39.662 38.000 -0.086 0.000 1.386 2 I HN 0.771 nan 8.210 nan 0.000 0.494 3 E N 5.478 125.665 120.200 -0.021 0.000 2.289 3 E HA 0.339 4.689 4.350 -0.000 0.000 0.278 3 E C -1.107 175.493 176.600 -0.001 0.000 1.032 3 E CA -0.204 56.193 56.400 -0.006 0.000 0.854 3 E CB 0.640 30.341 29.700 0.001 0.000 1.046 3 E HN 0.419 nan 8.360 nan 0.000 0.409 4 I N 5.924 126.504 120.570 0.017 0.000 2.464 4 I HA 0.117 4.287 4.170 -0.000 0.000 0.277 4 I C 0.907 177.064 176.117 0.067 0.000 1.040 4 I CA -0.390 60.940 61.300 0.050 0.000 1.153 4 I CB 1.127 39.176 38.000 0.082 0.000 1.274 4 I HN 0.545 nan 8.210 nan 0.000 0.469 5 K N 2.723 123.158 120.400 0.058 0.000 2.025 5 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 5 K C 0.253 176.901 176.600 0.079 0.000 1.049 5 K CA 1.007 57.328 56.287 0.056 0.000 0.933 5 K CB 0.016 32.539 32.500 0.039 0.000 0.714 5 K HN 0.615 nan 8.250 nan 0.000 0.438 6 D N 2.479 122.953 120.400 0.123 0.000 2.422 6 D HA 0.024 4.663 4.640 -0.000 0.000 0.227 6 D C -0.625 175.765 176.300 0.151 0.000 1.190 6 D CA -0.149 53.936 54.000 0.143 0.000 0.905 6 D CB 0.688 41.606 40.800 0.196 0.000 1.034 6 D HN -0.222 nan 8.370 nan 0.000 0.507 7 K N 2.740 123.187 120.400 0.077 0.000 2.237 7 K HA 0.020 4.340 4.320 -0.000 0.000 0.283 7 K C 1.126 177.712 176.600 -0.022 0.000 1.080 7 K CA -0.204 56.108 56.287 0.041 0.000 0.965 7 K CB 0.755 33.279 32.500 0.039 0.000 1.098 7 K HN 0.396 nan 8.250 nan 0.000 0.434 8 Q N 1.093 120.824 119.800 -0.116 0.000 2.369 8 Q HA -0.004 4.336 4.340 -0.000 0.000 0.206 8 Q C 1.147 177.085 176.000 -0.103 0.000 0.963 8 Q CA 0.890 56.571 55.803 -0.204 0.000 0.894 8 Q CB 0.174 28.613 28.738 -0.498 0.000 0.965 8 Q HN 0.504 nan 8.270 nan 0.000 0.475 9 L N 0.936 122.128 121.223 -0.051 0.000 2.818 9 L HA 0.183 4.522 4.340 -0.000 0.000 0.243 9 L C 0.087 176.977 176.870 0.033 0.000 1.185 9 L CA -0.296 54.540 54.840 -0.006 0.000 0.988 9 L CB 0.139 42.195 42.059 -0.004 0.000 1.292 9 L HN -0.123 nan 8.230 nan 0.000 0.519 10 T N 0.606 115.175 114.554 0.025 0.000 2.934 10 T HA 0.254 4.603 4.350 -0.000 0.000 0.306 10 T C 1.364 176.091 174.700 0.045 0.000 1.042 10 T CA 0.985 63.110 62.100 0.041 0.000 1.145 10 T CB 1.140 70.026 68.868 0.031 0.000 0.982 10 T HN 0.609 nan 8.240 nan 0.000 0.544 11 G N 2.199 111.034 108.800 0.057 0.000 2.253 11 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.251 11 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.251 11 G C 0.126 175.068 174.900 0.069 0.000 0.998 11 G CA -0.222 44.910 45.100 0.053 0.000 0.621 11 G HN 0.669 nan 8.290 nan 0.000 0.524 12 L N 0.751 122.027 121.223 0.089 0.000 2.375 12 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 12 L C 0.946 177.925 176.870 0.181 0.000 1.107 12 L CA -0.714 54.197 54.840 0.119 0.000 0.806 12 L CB 1.013 43.141 42.059 0.116 0.000 1.146 12 L HN 0.143 nan 8.230 nan 0.000 0.447 13 R N 2.495 123.105 120.500 0.184 0.000 2.460 13 R HA 0.602 4.941 4.340 -0.000 0.000 0.303 13 R C -1.044 175.444 176.300 0.313 0.000 0.968 13 R CA -0.452 55.765 56.100 0.195 0.000 0.889 13 R CB 1.594 31.968 30.300 0.123 0.000 1.123 13 R HN 0.430 nan 8.270 nan 0.000 0.455 14 F N 0.448 120.462 119.950 0.107 0.000 2.599 14 F HA 0.627 5.154 4.527 -0.001 0.000 0.311 14 F C -1.192 174.608 175.800 -0.001 0.000 1.076 14 F CA -1.508 56.551 58.000 0.097 0.000 0.937 14 F CB 1.044 40.102 39.000 0.097 0.000 1.282 14 F HN 0.089 nan 8.300 nan 0.000 0.460 15 I N 1.966 122.499 120.570 -0.062 0.000 2.437 15 I HA 0.268 4.438 4.170 -0.000 0.000 0.298 15 I C -0.814 175.266 176.117 -0.061 0.000 0.984 15 I CA -0.469 60.694 61.300 -0.228 0.000 1.214 15 I CB 1.393 39.091 38.000 -0.503 0.000 1.365 15 I HN 0.655 nan 8.210 nan 0.000 0.469 16 D N 6.733 127.040 120.400 -0.155 0.000 2.479 16 D HA 0.392 5.032 4.640 -0.000 0.000 0.247 16 D C -0.586 175.552 176.300 -0.269 0.000 1.119 16 D CA -0.229 53.711 54.000 -0.100 0.000 0.922 16 D CB 0.262 41.056 40.800 -0.010 0.000 1.014 16 D HN 0.278 nan 8.370 nan 0.000 0.510 17 L N 2.866 123.926 121.223 -0.273 0.000 2.357 17 L HA 0.355 4.695 4.340 -0.000 0.000 0.273 17 L C 0.428 177.121 176.870 -0.295 0.000 1.080 17 L CA -0.976 53.600 54.840 -0.440 0.000 0.803 17 L CB 0.501 42.277 42.059 -0.472 0.000 1.174 17 L HN 0.342 nan 8.230 nan 0.000 0.443 18 F N 0.504 120.356 119.950 -0.165 0.000 3.048 18 F HA -0.308 4.219 4.527 -0.000 0.000 0.269 18 F C 1.603 177.363 175.800 -0.067 0.000 0.960 18 F CA 0.547 58.479 58.000 -0.113 0.000 0.909 18 F CB -1.990 36.971 39.000 -0.066 0.000 0.837 18 F HN 0.624 nan 8.300 nan 0.000 0.768 19 A N 0.183 122.978 122.820 -0.042 0.000 1.927 19 A HA 0.136 4.456 4.320 -0.000 0.000 0.220 19 A C 2.656 180.361 177.584 0.201 0.000 1.185 19 A CA 2.710 54.767 52.037 0.034 0.000 0.639 19 A CB -1.120 17.721 19.000 -0.265 0.000 0.820 19 A HN 1.955 nan 8.150 nan 0.000 0.451 20 G N -1.213 107.680 108.800 0.156 0.000 2.620 20 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.315 20 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.315 20 G C 0.865 175.951 174.900 0.310 0.000 1.179 20 G CA 0.665 45.883 45.100 0.198 0.000 0.971 20 G HN 0.833 nan 8.290 nan 0.000 0.544 21 L N 2.078 123.482 121.223 0.301 0.000 2.529 21 L HA 0.428 4.767 4.340 -0.000 0.000 0.223 21 L C 2.224 179.488 176.870 0.656 0.000 1.113 21 L CA 0.968 56.026 54.840 0.363 0.000 0.861 21 L CB -0.049 41.995 42.059 -0.026 0.000 1.012 21 L HN 1.901 nan 8.230 nan 0.000 0.461 22 G N -0.436 108.775 108.800 0.685 0.000 2.134 22 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.209 22 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.209 22 G C 0.931 176.104 174.900 0.455 0.000 0.993 22 G CA 0.102 45.626 45.100 0.706 0.000 0.669 22 G HN 0.394 nan 8.290 nan 0.000 0.519 23 G N 0.279 109.303 108.800 0.373 0.000 2.513 23 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.219 23 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.219 23 G C 1.461 176.368 174.900 0.012 0.000 1.160 23 G CA 1.646 46.805 45.100 0.098 0.000 0.767 23 G HN 0.516 nan 8.290 nan 0.000 0.571 24 F N 0.401 120.367 119.950 0.026 0.000 2.234 24 F HA 0.084 4.611 4.527 -0.001 0.000 0.299 24 F C 2.765 178.531 175.800 -0.056 0.000 1.087 24 F CA 1.368 59.334 58.000 -0.057 0.000 1.340 24 F CB -0.054 38.912 39.000 -0.056 0.000 1.031 24 F HN 0.016 nan 8.300 nan 0.000 0.500 25 R N 0.551 121.207 120.500 0.260 0.000 2.062 25 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 25 R C 2.260 178.609 176.300 0.083 0.000 1.128 25 R CA 1.094 57.323 56.100 0.215 0.000 0.960 25 R CB -0.585 29.699 30.300 -0.026 0.000 0.855 25 R HN 0.303 nan 8.270 nan 0.000 0.432 26 L N 0.469 121.758 121.223 0.110 0.000 2.021 26 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 26 L C 2.692 179.547 176.870 -0.025 0.000 1.074 26 L CA 1.740 56.630 54.840 0.084 0.000 0.760 26 L CB -0.605 41.445 42.059 -0.016 0.000 0.889 26 L HN 0.338 nan 8.230 nan 0.000 0.433 27 A N -0.176 122.584 122.820 -0.101 0.000 1.855 27 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 27 A C 2.161 179.670 177.584 -0.125 0.000 1.191 27 A CA 1.238 53.194 52.037 -0.135 0.000 0.613 27 A CB -0.672 18.214 19.000 -0.189 0.000 0.829 27 A HN 0.346 nan 8.150 nan 0.000 0.442 28 L N -0.888 120.202 121.223 -0.222 0.000 2.141 28 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 28 L C 2.533 179.285 176.870 -0.197 0.000 1.094 28 L CA 1.711 56.340 54.840 -0.352 0.000 0.763 28 L CB -0.751 40.699 42.059 -1.014 0.000 0.908 28 L HN 0.545 nan 8.230 nan 0.000 0.437 29 E N 0.191 120.345 120.200 -0.076 0.000 2.150 29 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 29 E C 2.245 178.877 176.600 0.053 0.000 0.985 29 E CA 1.333 57.783 56.400 0.083 0.000 0.814 29 E CB 0.161 29.950 29.700 0.149 0.000 0.752 29 E HN 0.478 nan 8.360 nan 0.000 0.466 30 S N -0.758 114.952 115.700 0.017 0.000 2.453 30 S HA -0.099 4.370 4.470 -0.000 0.000 0.231 30 S C 1.838 176.455 174.600 0.027 0.000 1.005 30 S CA 0.634 58.845 58.200 0.019 0.000 0.949 30 S CB -0.134 63.060 63.200 -0.010 0.000 0.774 30 S HN 0.278 nan 8.310 nan 0.000 0.510 31 C N 1.239 120.547 119.300 0.013 0.000 2.673 31 C HA 0.637 5.097 4.460 -0.000 0.000 0.274 31 C C 2.074 177.077 174.990 0.023 0.000 1.276 31 C CA -0.141 58.892 59.018 0.024 0.000 1.701 31 C CB -1.135 26.607 27.740 0.002 0.000 1.836 31 C HN 0.875 nan 8.230 nan 0.000 0.596 32 G N 0.599 109.424 108.800 0.042 0.000 2.234 32 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.235 32 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.235 32 G C 0.339 175.296 174.900 0.095 0.000 0.997 32 G CA 0.174 45.310 45.100 0.061 0.000 0.623 32 G HN 0.885 nan 8.290 nan 0.000 0.514 33 A N 0.317 123.196 122.820 0.099 0.000 2.466 33 A HA 0.526 4.845 4.320 -0.000 0.000 0.238 33 A C 0.480 178.300 177.584 0.395 0.000 1.074 33 A CA 1.153 53.317 52.037 0.212 0.000 0.774 33 A CB 0.321 19.391 19.000 0.117 0.000 1.015 33 A HN 0.943 nan 8.150 nan 0.000 0.498 34 E N 0.668 121.110 120.200 0.404 0.000 2.171 34 E HA 0.386 4.735 4.350 -0.000 0.000 0.271 34 E C -1.118 175.379 176.600 -0.173 0.000 0.916 34 E CA -0.703 55.824 56.400 0.212 0.000 0.774 34 E CB 1.358 31.110 29.700 0.086 0.000 1.128 34 E HN 0.700 nan 8.360 nan 0.000 0.403 35 C N 5.322 124.301 119.300 -0.535 0.000 2.482 35 C HA 0.285 4.745 4.460 -0.000 0.000 0.378 35 C C 1.374 176.086 174.990 -0.463 0.000 1.284 35 C CA -0.238 58.113 59.018 -1.112 0.000 1.826 35 C CB -0.712 26.492 27.740 -0.894 0.000 2.473 35 C HN 0.681 nan 8.230 nan 0.000 0.562 36 V N 3.685 123.374 119.914 -0.374 0.000 3.643 36 V HA 0.376 4.496 4.120 -0.000 0.000 0.280 36 V C -0.159 175.925 176.094 -0.018 0.000 1.351 36 V CA 0.123 62.344 62.300 -0.132 0.000 1.073 36 V CB -0.831 30.959 31.823 -0.056 0.000 0.863 36 V HN 0.830 nan 8.190 nan 0.000 0.436 37 Y N 0.923 121.064 120.300 -0.264 0.000 2.465 37 Y HA 0.622 5.172 4.550 -0.001 0.000 0.323 37 Y C -0.923 174.833 175.900 -0.240 0.000 1.191 37 Y CA -0.399 57.574 58.100 -0.213 0.000 1.082 37 Y CB 1.605 39.943 38.460 -0.203 0.000 1.334 37 Y HN 0.217 nan 8.280 nan 0.000 0.449 38 S N 5.774 120.932 115.700 -0.902 0.000 2.536 38 S HA 0.641 5.111 4.470 -0.000 0.000 0.287 38 S C -1.754 172.197 174.600 -1.082 0.000 1.101 38 S CA -0.867 56.844 58.200 -0.814 0.000 0.950 38 S CB 2.250 65.109 63.200 -0.568 0.000 1.056 38 S HN 0.777 nan 8.310 nan 0.000 0.481 39 N N 0.818 119.030 118.700 -0.812 0.000 2.310 39 N HA 0.521 5.261 4.740 -0.000 0.000 0.292 39 N C -1.920 173.323 175.510 -0.445 0.000 1.049 39 N CA -0.106 52.570 53.050 -0.623 0.000 0.849 39 N CB 2.223 40.374 38.487 -0.560 0.000 1.532 39 N HN 0.877 nan 8.380 nan 0.000 0.479 40 E N 2.916 122.947 120.200 -0.282 0.000 2.537 40 E HA 0.167 4.517 4.350 -0.000 0.000 0.301 40 E C -0.732 175.920 176.600 0.087 0.000 0.990 40 E CA -0.626 55.711 56.400 -0.106 0.000 0.828 40 E CB -0.080 29.545 29.700 -0.125 0.000 1.243 40 E HN 0.524 nan 8.360 nan 0.000 0.414 41 W N 4.328 125.611 121.300 -0.028 0.000 3.177 41 W HA 0.432 5.091 4.660 -0.000 0.000 0.309 41 W C -0.206 176.314 176.519 0.001 0.000 1.224 41 W CA -0.133 57.204 57.345 -0.013 0.000 1.718 41 W CB -0.247 29.222 29.460 0.015 0.000 1.078 41 W HN 0.486 nan 8.180 nan 0.000 0.618 42 D N 3.004 123.654 120.400 0.416 0.000 2.339 42 D HA -0.026 4.614 4.640 -0.000 0.000 0.256 42 D C 1.344 177.675 176.300 0.051 0.000 1.214 42 D CA 0.222 54.312 54.000 0.150 0.000 0.877 42 D CB 1.420 42.364 40.800 0.239 0.000 1.111 42 D HN 0.086 nan 8.370 nan 0.000 0.478 43 K N 3.670 124.009 120.400 -0.101 0.000 2.032 43 K HA -0.285 4.034 4.320 -0.000 0.000 0.218 43 K C 1.290 177.846 176.600 -0.073 0.000 1.054 43 K CA 1.722 57.910 56.287 -0.166 0.000 0.941 43 K CB -0.186 32.084 32.500 -0.384 0.000 0.720 43 K HN 0.485 nan 8.250 nan 0.000 0.449 44 Y N 0.197 120.505 120.300 0.013 0.000 2.165 44 Y HA -0.152 4.397 4.550 -0.001 0.000 0.286 44 Y C 2.490 178.424 175.900 0.057 0.000 1.155 44 Y CA 1.231 59.316 58.100 -0.024 0.000 1.164 44 Y CB -0.746 37.537 38.460 -0.294 0.000 0.978 44 Y HN 0.264 nan 8.280 nan 0.000 0.513 45 A N -0.092 122.855 122.820 0.212 0.000 1.930 45 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 45 A C 2.115 179.839 177.584 0.233 0.000 1.175 45 A CA 1.483 53.641 52.037 0.201 0.000 0.627 45 A CB -0.623 18.479 19.000 0.171 0.000 0.815 45 A HN 0.538 nan 8.150 nan 0.000 0.443 46 Q N -0.440 119.463 119.800 0.172 0.000 2.124 46 Q HA -0.210 4.129 4.340 -0.000 0.000 0.202 46 Q C 1.947 178.068 176.000 0.202 0.000 0.977 46 Q CA 1.597 57.490 55.803 0.150 0.000 0.850 46 Q CB -0.193 28.590 28.738 0.075 0.000 0.901 46 Q HN 0.770 nan 8.270 nan 0.000 0.429 47 E N 0.064 120.388 120.200 0.207 0.000 2.023 47 E HA -0.191 4.158 4.350 -0.000 0.000 0.196 47 E C 2.150 178.849 176.600 0.165 0.000 1.003 47 E CA 1.844 58.358 56.400 0.191 0.000 0.809 47 E CB -0.041 29.831 29.700 0.286 0.000 0.755 47 E HN 0.267 nan 8.360 nan 0.000 0.449 48 V N -0.214 119.857 119.914 0.261 0.000 2.343 48 V HA -0.278 3.841 4.120 -0.000 0.000 0.247 48 V C 2.136 178.296 176.094 0.109 0.000 1.051 48 V CA 1.841 64.232 62.300 0.152 0.000 1.036 48 V CB -1.091 30.871 31.823 0.231 0.000 0.654 48 V HN 0.258 nan 8.190 nan 0.000 0.451 49 Y N 1.499 121.873 120.300 0.124 0.000 2.114 49 Y HA -0.285 4.264 4.550 -0.001 0.000 0.282 49 Y C 2.814 178.776 175.900 0.102 0.000 1.165 49 Y CA 2.501 60.715 58.100 0.190 0.000 1.148 49 Y CB -0.163 38.441 38.460 0.239 0.000 0.972 49 Y HN 0.373 nan 8.280 nan 0.000 0.504 50 E N -0.198 120.146 120.200 0.241 0.000 2.051 50 E HA -0.293 4.057 4.350 -0.000 0.000 0.192 50 E C 2.305 178.877 176.600 -0.046 0.000 0.991 50 E CA 1.443 57.916 56.400 0.121 0.000 0.799 50 E CB -0.353 29.413 29.700 0.110 0.000 0.748 50 E HN 0.539 nan 8.360 nan 0.000 0.449 51 M N 0.338 119.885 119.600 -0.088 0.000 2.521 51 M HA -0.164 4.315 4.480 -0.000 0.000 0.260 51 M C 0.708 176.810 176.300 -0.331 0.000 1.068 51 M CA 1.238 56.431 55.300 -0.178 0.000 1.060 51 M CB 0.114 32.606 32.600 -0.180 0.000 1.398 51 M HN 0.126 nan 8.290 nan 0.000 0.473 52 N N -1.949 116.456 118.700 -0.490 0.000 2.239 52 N HA 0.101 4.840 4.740 -0.000 0.000 0.208 52 N C -0.085 174.841 175.510 -0.973 0.000 1.200 52 N CA 0.358 52.895 53.050 -0.855 0.000 0.895 52 N CB 0.814 38.501 38.487 -1.334 0.000 1.085 52 N HN 0.268 nan 8.380 nan 0.000 0.500 53 F N -0.075 119.739 119.950 -0.226 0.000 2.838 53 F HA 0.352 4.879 4.527 -0.000 0.000 0.329 53 F C 1.447 177.204 175.800 -0.071 0.000 1.116 53 F CA -0.355 57.536 58.000 -0.181 0.000 1.155 53 F CB 0.288 39.076 39.000 -0.353 0.000 1.106 53 F HN -0.090 nan 8.300 nan 0.000 0.538 54 G N 1.066 109.895 108.800 0.049 0.000 2.233 54 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.270 54 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.270 54 G C 0.110 175.073 174.900 0.105 0.000 1.011 54 G CA 0.638 45.772 45.100 0.057 0.000 0.762 54 G HN 0.423 nan 8.290 nan 0.000 0.511 55 E N -1.054 119.255 120.200 0.182 0.000 2.369 55 E HA 0.571 4.921 4.350 -0.000 0.000 0.270 55 E C -0.433 176.315 176.600 0.247 0.000 0.909 55 E CA -1.028 55.493 56.400 0.201 0.000 0.775 55 E CB 1.820 31.667 29.700 0.244 0.000 1.270 55 E HN 0.117 nan 8.360 nan 0.000 0.445 56 K N 2.612 123.097 120.400 0.142 0.000 2.425 56 K HA 0.377 4.697 4.320 -0.000 0.000 0.259 56 K C -2.626 173.967 176.600 -0.011 0.000 0.978 56 K CA -2.004 54.340 56.287 0.095 0.000 0.883 56 K CB 1.037 33.571 32.500 0.057 0.000 1.110 56 K HN 0.150 nan 8.250 nan 0.000 0.436 57 P HA -0.091 nan 4.420 nan 0.000 0.271 57 P C -1.007 176.183 177.300 -0.184 0.000 1.233 57 P CA -0.083 62.828 63.100 -0.315 0.000 0.795 57 P CB 0.505 31.917 31.700 -0.479 0.000 0.936 58 E N -0.069 119.992 120.200 -0.231 0.000 2.242 58 E HA 0.435 4.785 4.350 -0.000 0.000 0.275 58 E C 0.464 177.037 176.600 -0.045 0.000 1.002 58 E CA -0.854 55.498 56.400 -0.079 0.000 0.841 58 E CB 0.623 30.334 29.700 0.018 0.000 1.109 58 E HN 0.516 nan 8.360 nan 0.000 0.394 59 G N 2.230 111.050 108.800 0.034 0.000 2.590 59 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.276 59 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.276 59 G C -0.197 174.775 174.900 0.120 0.000 1.337 59 G CA -0.241 44.929 45.100 0.115 0.000 1.030 59 G HN 0.777 nan 8.290 nan 0.000 0.534 60 D N -0.897 119.666 120.400 0.271 0.000 6.725 60 D HA -0.165 4.475 4.640 -0.000 0.000 0.164 60 D C 1.470 177.778 176.300 0.013 0.000 1.245 60 D CA 0.065 54.191 54.000 0.210 0.000 0.790 60 D CB -0.047 40.970 40.800 0.362 0.000 1.490 60 D HN 0.212 nan 8.370 nan 0.000 0.862 61 I N 3.731 124.222 120.570 -0.132 0.000 2.423 61 I HA -0.255 3.915 4.170 -0.000 0.000 0.254 61 I C 2.424 178.500 176.117 -0.070 0.000 1.151 61 I CA 1.972 63.184 61.300 -0.147 0.000 1.421 61 I CB -0.334 37.474 38.000 -0.320 0.000 1.079 61 I HN 0.598 nan 8.210 nan 0.000 0.431 62 T N -1.358 113.172 114.554 -0.040 0.000 3.163 62 T HA -0.155 4.195 4.350 -0.000 0.000 0.260 62 T C 1.246 175.957 174.700 0.019 0.000 1.156 62 T CA 1.043 63.144 62.100 0.002 0.000 1.072 62 T CB -0.469 68.416 68.868 0.028 0.000 0.937 62 T HN 0.720 nan 8.240 nan 0.000 0.528 63 Q N -0.049 119.766 119.800 0.024 0.000 2.112 63 Q HA 0.432 4.771 4.340 -0.000 0.000 0.222 63 Q C -0.694 175.314 176.000 0.013 0.000 0.798 63 Q CA -0.463 55.357 55.803 0.028 0.000 1.060 63 Q CB 0.671 29.441 28.738 0.054 0.000 1.184 63 Q HN 0.337 nan 8.270 nan 0.000 0.475 64 V N 2.326 122.238 119.914 -0.003 0.000 2.427 64 V HA 0.209 4.329 4.120 -0.000 0.000 0.286 64 V C 0.026 176.097 176.094 -0.038 0.000 1.034 64 V CA -0.915 61.376 62.300 -0.015 0.000 0.893 64 V CB 1.477 33.296 31.823 -0.007 0.000 0.982 64 V HN 0.379 nan 8.190 nan 0.000 0.452 65 N N 4.340 123.013 118.700 -0.044 0.000 2.431 65 N HA 0.010 4.750 4.740 -0.000 0.000 0.265 65 N C 1.441 176.903 175.510 -0.079 0.000 1.184 65 N CA -0.131 52.888 53.050 -0.052 0.000 0.943 65 N CB 1.156 39.616 38.487 -0.045 0.000 1.080 65 N HN 0.837 nan 8.380 nan 0.000 0.477 66 E N 5.031 125.187 120.200 -0.072 0.000 2.086 66 E HA -0.274 4.076 4.350 -0.000 0.000 0.200 66 E C 0.639 177.183 176.600 -0.092 0.000 1.012 66 E CA 1.513 57.863 56.400 -0.084 0.000 0.812 66 E CB -0.367 29.297 29.700 -0.060 0.000 0.743 66 E HN 0.619 nan 8.360 nan 0.000 0.453 67 K N 0.234 120.591 120.400 -0.072 0.000 2.362 67 K HA -0.072 4.247 4.320 -0.000 0.000 0.202 67 K C 2.018 178.565 176.600 -0.089 0.000 1.045 67 K CA 1.505 57.752 56.287 -0.067 0.000 0.936 67 K CB -0.217 32.253 32.500 -0.050 0.000 0.747 67 K HN 0.153 nan 8.250 nan 0.000 0.467 68 T N 0.805 115.288 114.554 -0.118 0.000 3.043 68 T HA 0.046 4.395 4.350 -0.000 0.000 0.263 68 T C 0.496 175.039 174.700 -0.262 0.000 1.094 68 T CA 0.172 62.180 62.100 -0.154 0.000 1.127 68 T CB 0.038 68.823 68.868 -0.137 0.000 0.905 68 T HN -0.050 nan 8.240 nan 0.000 0.490 69 I N 2.693 123.070 120.570 -0.321 0.000 2.618 69 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 69 I C -2.153 173.810 176.117 -0.256 0.000 1.146 69 I CA -2.653 58.347 61.300 -0.500 0.000 1.425 69 I CB 0.204 37.962 38.000 -0.403 0.000 1.383 69 I HN -0.067 nan 8.210 nan 0.000 0.562 70 P HA 0.009 nan 4.420 nan 0.000 0.268 70 P C -0.932 176.405 177.300 0.062 0.000 1.208 70 P CA -0.124 62.932 63.100 -0.073 0.000 0.777 70 P CB 0.347 32.018 31.700 -0.049 0.000 0.875 71 D N 1.685 122.109 120.400 0.040 0.000 2.423 71 D HA 0.123 4.763 4.640 -0.000 0.000 0.238 71 D C 0.308 176.680 176.300 0.120 0.000 1.142 71 D CA 0.873 54.892 54.000 0.033 0.000 0.884 71 D CB 0.082 40.875 40.800 -0.010 0.000 1.199 71 D HN 0.614 nan 8.370 nan 0.000 0.438 72 H N -2.985 116.091 119.070 0.009 0.000 3.037 72 H HA 0.303 4.858 4.556 -0.000 0.000 0.336 72 H C -0.782 174.587 175.328 0.068 0.000 1.323 72 H CA -0.790 55.281 56.048 0.039 0.000 1.159 72 H CB 1.032 30.819 29.762 0.041 0.000 1.882 72 H HN 0.030 nan 8.280 nan 0.000 0.535 73 D N 1.038 121.528 120.400 0.150 0.000 2.327 73 D HA 0.152 4.791 4.640 -0.000 0.000 0.205 73 D C 0.213 176.622 176.300 0.181 0.000 0.989 73 D CA 0.928 54.994 54.000 0.109 0.000 0.873 73 D CB 1.277 42.148 40.800 0.118 0.000 0.955 73 D HN 0.391 nan 8.370 nan 0.000 0.515 74 I N 1.471 122.242 120.570 0.335 0.000 2.512 74 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 74 I C -0.915 175.445 176.117 0.406 0.000 1.069 74 I CA -0.726 60.764 61.300 0.317 0.000 1.056 74 I CB 3.032 41.181 38.000 0.248 0.000 1.229 74 I HN -0.216 nan 8.210 nan 0.000 0.429 75 L N 6.289 127.698 121.223 0.311 0.000 2.257 75 L HA 0.531 4.870 4.340 -0.000 0.000 0.290 75 L C -0.697 176.232 176.870 0.098 0.000 1.044 75 L CA -0.111 54.836 54.840 0.179 0.000 0.810 75 L CB 0.586 42.761 42.059 0.193 0.000 1.193 75 L HN 0.704 nan 8.230 nan 0.000 0.425 76 C N 4.653 123.953 119.300 0.001 0.000 2.358 76 C HA 0.908 5.367 4.460 -0.000 0.000 0.342 76 C C 0.302 174.999 174.990 -0.487 0.000 1.234 76 C CA -0.492 58.346 59.018 -0.300 0.000 1.969 76 C CB 0.612 28.178 27.740 -0.291 0.000 2.346 76 C HN 0.922 nan 8.230 nan 0.000 0.525 77 A N 1.726 124.120 122.820 -0.710 0.000 2.512 77 A HA 0.612 4.932 4.320 -0.000 0.000 0.290 77 A C -0.397 177.102 177.584 -0.142 0.000 1.041 77 A CA -0.027 51.857 52.037 -0.255 0.000 0.911 77 A CB 0.059 19.156 19.000 0.162 0.000 1.407 77 A HN 1.218 nan 8.150 nan 0.000 0.398 78 G N 2.716 111.442 108.800 -0.123 0.000 3.005 78 G HA2 0.562 4.522 3.960 -0.000 0.000 0.342 78 G HA3 0.562 4.522 3.960 -0.000 0.000 0.342 78 G C 0.010 174.851 174.900 -0.098 0.000 1.101 78 G CA -0.491 44.603 45.100 -0.011 0.000 1.225 78 G HN 1.027 nan 8.290 nan 0.000 0.462 79 F N 1.881 121.652 119.950 -0.297 0.000 2.480 79 F HA 0.582 5.108 4.527 -0.001 0.000 0.319 79 F C -2.111 173.453 175.800 -0.394 0.000 1.230 79 F CA -3.439 54.116 58.000 -0.741 0.000 1.285 79 F CB -0.800 37.749 39.000 -0.753 0.000 1.208 79 F HN 0.100 nan 8.300 nan 0.000 0.579 80 P HA -0.023 nan 4.420 nan 0.000 0.267 80 P C 0.215 177.516 177.300 0.002 0.000 1.195 80 P CA 0.345 63.400 63.100 -0.074 0.000 0.773 80 P CB 0.286 31.974 31.700 -0.020 0.000 0.837 81 C N -0.299 119.014 119.300 0.022 0.000 3.882 81 C HA 0.226 4.686 4.460 -0.000 0.000 0.340 81 C C 1.774 176.782 174.990 0.030 0.000 1.563 81 C CA -0.061 59.003 59.018 0.078 0.000 1.870 81 C CB -1.030 26.690 27.740 -0.034 0.000 2.795 81 C HN 0.398 nan 8.230 nan 0.000 0.692 82 Q N 3.070 122.867 119.800 -0.005 0.000 2.152 82 Q HA -0.010 4.330 4.340 -0.000 0.000 0.206 82 Q C 2.271 178.154 176.000 -0.196 0.000 0.985 82 Q CA 2.387 58.154 55.803 -0.060 0.000 0.863 82 Q CB -0.477 28.222 28.738 -0.065 0.000 0.904 82 Q HN 0.815 nan 8.270 nan 0.000 0.422 83 A N -1.075 121.521 122.820 -0.373 0.000 2.239 83 A HA 0.041 4.360 4.320 -0.000 0.000 0.209 83 A C 0.781 177.645 177.584 -1.201 0.000 1.171 83 A CA 0.653 52.236 52.037 -0.757 0.000 0.768 83 A CB -0.252 18.186 19.000 -0.936 0.000 0.790 83 A HN 0.415 nan 8.150 nan 0.000 0.478 84 F N -2.108 117.653 119.950 -0.315 0.000 2.925 84 F HA 0.273 4.800 4.527 -0.000 0.000 0.359 84 F C 1.105 176.767 175.800 -0.230 0.000 1.038 84 F CA -0.139 57.584 58.000 -0.461 0.000 1.130 84 F CB -0.044 38.689 39.000 -0.446 0.000 1.093 84 F HN 0.032 nan 8.300 nan 0.000 0.561 85 S N 1.474 117.168 115.700 -0.010 0.000 2.579 85 S HA 0.134 4.604 4.470 -0.000 0.000 0.275 85 S C 1.493 176.101 174.600 0.013 0.000 1.345 85 S CA -0.372 57.832 58.200 0.006 0.000 1.031 85 S CB 0.604 63.806 63.200 0.003 0.000 0.892 85 S HN 0.393 nan 8.310 nan 0.000 0.529 86 I N 3.731 124.313 120.570 0.021 0.000 2.361 86 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 86 I C 2.299 178.427 176.117 0.019 0.000 1.133 86 I CA 1.555 62.871 61.300 0.026 0.000 1.413 86 I CB -0.284 37.728 38.000 0.021 0.000 1.073 86 I HN 0.719 nan 8.210 nan 0.000 0.424 87 S N 0.025 115.735 115.700 0.016 0.000 2.453 87 S HA 0.070 4.540 4.470 -0.000 0.000 0.231 87 S C 1.135 175.740 174.600 0.007 0.000 1.005 87 S CA 0.702 58.913 58.200 0.017 0.000 0.949 87 S CB -0.488 62.729 63.200 0.027 0.000 0.774 87 S HN 0.605 nan 8.310 nan 0.000 0.510 88 G N -0.370 108.426 108.800 -0.007 0.000 2.702 88 G HA2 0.507 4.467 3.960 -0.000 0.000 0.254 88 G HA3 0.507 4.467 3.960 -0.000 0.000 0.254 88 G C 0.577 175.460 174.900 -0.029 0.000 1.380 88 G CA 0.163 45.246 45.100 -0.028 0.000 1.042 88 G HN 0.330 nan 8.290 nan 0.000 0.557 89 K N -1.193 119.179 120.400 -0.047 0.000 2.525 89 K HA 0.192 4.511 4.320 -0.000 0.000 0.192 89 K C 1.184 177.767 176.600 -0.029 0.000 1.029 89 K CA 1.220 57.485 56.287 -0.036 0.000 1.029 89 K CB -0.903 31.571 32.500 -0.043 0.000 0.814 89 K HN 0.636 nan 8.250 nan 0.000 0.503 90 Q N -2.451 117.321 119.800 -0.048 0.000 2.436 90 Q HA -0.275 4.065 4.340 -0.000 0.000 0.264 90 Q C 1.397 177.423 176.000 0.043 0.000 1.093 90 Q CA 0.937 56.743 55.803 0.004 0.000 0.994 90 Q CB -2.175 26.663 28.738 0.166 0.000 1.434 90 Q HN 0.778 nan 8.270 nan 0.000 0.520 91 K N 0.243 120.596 120.400 -0.079 0.000 2.616 91 K HA 0.178 4.498 4.320 -0.000 0.000 0.192 91 K C 1.259 177.806 176.600 -0.088 0.000 1.031 91 K CA 1.575 57.832 56.287 -0.050 0.000 1.004 91 K CB -1.039 31.425 32.500 -0.059 0.000 0.810 91 K HN 0.768 nan 8.250 nan 0.000 0.497 92 G N 0.370 108.990 108.800 -0.300 0.000 2.661 92 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.327 92 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.327 92 G C 0.887 175.573 174.900 -0.358 0.000 1.320 92 G CA 0.825 45.602 45.100 -0.538 0.000 0.997 92 G HN 0.589 nan 8.290 nan 0.000 0.543 93 F N 2.077 122.108 119.950 0.134 0.000 2.451 93 F HA 0.223 4.750 4.527 -0.000 0.000 0.299 93 F C 3.058 178.932 175.800 0.123 0.000 1.101 93 F CA 2.034 60.161 58.000 0.213 0.000 1.436 93 F CB -1.113 38.106 39.000 0.365 0.000 1.074 93 F HN 0.688 nan 8.300 nan 0.000 0.553 94 E N -0.003 120.325 120.200 0.214 0.000 2.274 94 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 94 E C 0.926 177.571 176.600 0.075 0.000 0.996 94 E CA 0.910 57.390 56.400 0.133 0.000 0.840 94 E CB -0.600 29.154 29.700 0.090 0.000 0.772 94 E HN 0.323 nan 8.360 nan 0.000 0.491 95 D N -0.943 119.469 120.400 0.021 0.000 2.382 95 D HA 0.320 4.960 4.640 -0.000 0.000 0.245 95 D C 1.571 177.893 176.300 0.037 0.000 1.120 95 D CA 0.662 54.650 54.000 -0.020 0.000 0.890 95 D CB 1.330 42.049 40.800 -0.135 0.000 1.201 95 D HN 0.188 nan 8.370 nan 0.000 0.433 96 S N 4.082 119.808 115.700 0.043 0.000 2.365 96 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 96 S C 1.714 176.369 174.600 0.092 0.000 1.039 96 S CA 1.320 59.567 58.200 0.079 0.000 1.033 96 S CB -0.198 63.051 63.200 0.082 0.000 0.887 96 S HN 0.569 nan 8.310 nan 0.000 0.447 97 R N 0.939 121.477 120.500 0.063 0.000 2.328 97 R HA 0.251 4.591 4.340 -0.000 0.000 0.206 97 R C 1.652 177.984 176.300 0.052 0.000 0.990 97 R CA 0.540 56.678 56.100 0.064 0.000 1.085 97 R CB -0.298 30.036 30.300 0.057 0.000 0.998 97 R HN 0.422 nan 8.270 nan 0.000 0.484 98 G N -0.492 108.347 108.800 0.066 0.000 3.044 98 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.223 98 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.223 98 G C 1.135 176.305 174.900 0.450 0.000 1.123 98 G CA 0.210 45.389 45.100 0.131 0.000 0.765 98 G HN 0.380 nan 8.290 nan 0.000 0.546 99 T N -0.857 113.907 114.554 0.349 0.000 3.081 99 T HA 0.150 4.500 4.350 -0.000 0.000 0.250 99 T C 2.152 176.972 174.700 0.199 0.000 1.100 99 T CA -0.188 62.154 62.100 0.403 0.000 1.038 99 T CB -0.036 69.049 68.868 0.361 0.000 0.962 99 T HN -0.040 nan 8.240 nan 0.000 0.516 100 L N 0.771 122.064 121.223 0.117 0.000 2.151 100 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 100 L C 2.126 178.898 176.870 -0.162 0.000 1.084 100 L CA 1.700 56.549 54.840 0.016 0.000 0.764 100 L CB -1.672 40.337 42.059 -0.084 0.000 0.891 100 L HN 0.400 nan 8.230 nan 0.000 0.435 101 F N 0.339 119.963 119.950 -0.543 0.000 2.216 101 F HA -0.237 4.290 4.527 -0.001 0.000 0.300 101 F C 2.131 177.552 175.800 -0.631 0.000 1.085 101 F CA 1.197 58.640 58.000 -0.928 0.000 1.326 101 F CB -0.419 37.845 39.000 -1.227 0.000 1.027 101 F HN -0.047 nan 8.300 nan 0.000 0.497 102 F N 0.764 120.483 119.950 -0.385 0.000 2.502 102 F HA -0.029 4.498 4.527 -0.001 0.000 0.298 102 F C 1.957 177.556 175.800 -0.334 0.000 1.111 102 F CA 1.071 58.820 58.000 -0.419 0.000 1.445 102 F CB -1.123 37.755 39.000 -0.204 0.000 1.081 102 F HN 0.027 nan 8.300 nan 0.000 0.558 103 D N 0.151 120.469 120.400 -0.136 0.000 2.194 103 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 103 D C 2.307 178.514 176.300 -0.155 0.000 0.964 103 D CA 0.850 54.804 54.000 -0.076 0.000 0.846 103 D CB -0.000 40.812 40.800 0.021 0.000 0.962 103 D HN 0.185 nan 8.370 nan 0.000 0.490 104 I N 0.716 121.117 120.570 -0.282 0.000 2.233 104 I HA -0.179 3.990 4.170 -0.000 0.000 0.243 104 I C 2.466 178.363 176.117 -0.367 0.000 1.093 104 I CA 0.701 61.827 61.300 -0.290 0.000 1.380 104 I CB -0.321 37.458 38.000 -0.368 0.000 1.067 104 I HN -0.031 nan 8.210 nan 0.000 0.413 105 A N 1.970 124.422 122.820 -0.614 0.000 1.958 105 A HA -0.273 4.046 4.320 -0.000 0.000 0.221 105 A C 2.339 179.797 177.584 -0.210 0.000 1.178 105 A CA 2.481 54.241 52.037 -0.460 0.000 0.642 105 A CB -0.788 17.923 19.000 -0.481 0.000 0.816 105 A HN 0.613 nan 8.150 nan 0.000 0.453 106 R N -1.198 119.206 120.500 -0.161 0.000 2.246 106 R HA 0.177 4.517 4.340 -0.000 0.000 0.199 106 R C 1.504 177.758 176.300 -0.076 0.000 0.984 106 R CA 0.752 56.798 56.100 -0.090 0.000 1.015 106 R CB -0.255 30.006 30.300 -0.065 0.000 0.930 106 R HN 0.353 nan 8.270 nan 0.000 0.475 107 I N 1.326 121.840 120.570 -0.092 0.000 2.202 107 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 107 I C 2.264 178.366 176.117 -0.025 0.000 1.091 107 I CA 1.008 62.276 61.300 -0.054 0.000 1.368 107 I CB -0.641 37.327 38.000 -0.053 0.000 1.058 107 I HN 0.039 nan 8.210 nan 0.000 0.410 108 V N 0.936 120.815 119.914 -0.058 0.000 2.392 108 V HA -0.275 3.844 4.120 -0.000 0.000 0.249 108 V C 2.728 178.829 176.094 0.012 0.000 1.059 108 V CA 1.780 64.052 62.300 -0.046 0.000 1.051 108 V CB -0.886 30.828 31.823 -0.182 0.000 0.658 108 V HN 0.386 nan 8.190 nan 0.000 0.455 109 R N -0.350 120.144 120.500 -0.009 0.000 2.096 109 R HA -0.207 4.132 4.340 -0.000 0.000 0.240 109 R C 2.471 178.778 176.300 0.011 0.000 1.139 109 R CA 1.886 57.995 56.100 0.014 0.000 0.952 109 R CB -0.160 30.134 30.300 -0.010 0.000 0.854 109 R HN 0.464 nan 8.270 nan 0.000 0.436 110 E N 0.321 120.516 120.200 -0.008 0.000 2.014 110 E HA -0.108 4.241 4.350 -0.000 0.000 0.190 110 E C 1.773 178.364 176.600 -0.016 0.000 0.980 110 E CA 1.120 57.511 56.400 -0.015 0.000 0.807 110 E CB 0.103 29.787 29.700 -0.027 0.000 0.770 110 E HN 0.136 nan 8.360 nan 0.000 0.451 111 K N 0.918 121.308 120.400 -0.016 0.000 2.288 111 K HA -0.037 4.283 4.320 -0.000 0.000 0.201 111 K C 0.502 177.053 176.600 -0.081 0.000 1.048 111 K CA 0.120 56.373 56.287 -0.057 0.000 0.956 111 K CB -0.049 32.429 32.500 -0.038 0.000 0.746 111 K HN -0.041 nan 8.250 nan 0.000 0.461 112 K N 1.037 121.438 120.400 0.002 0.000 3.311 112 K HA -0.134 4.186 4.320 -0.000 0.000 0.270 112 K C -2.447 174.188 176.600 0.058 0.000 0.927 112 K CA 0.341 56.680 56.287 0.088 0.000 0.706 112 K CB -1.797 30.730 32.500 0.045 0.000 1.418 112 K HN 0.318 nan 8.250 nan 0.000 0.459 113 P HA -0.038 nan 4.420 nan 0.000 0.268 113 P C 0.777 178.170 177.300 0.156 0.000 1.208 113 P CA 0.029 63.088 63.100 -0.068 0.000 0.777 113 P CB 0.658 32.293 31.700 -0.107 0.000 0.875 114 K N 0.170 120.630 120.400 0.100 0.000 2.097 114 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 114 K C 0.449 177.180 176.600 0.219 0.000 1.050 114 K CA 1.061 57.434 56.287 0.143 0.000 0.938 114 K CB -0.088 32.475 32.500 0.105 0.000 0.718 114 K HN 0.310 nan 8.250 nan 0.000 0.442 115 V N 1.400 121.405 119.914 0.152 0.000 2.760 115 V HA 0.220 4.339 4.120 -0.000 0.000 0.309 115 V C -0.699 175.396 176.094 0.003 0.000 1.077 115 V CA -1.019 61.280 62.300 -0.001 0.000 0.910 115 V CB 2.247 33.979 31.823 -0.152 0.000 1.008 115 V HN -0.224 nan 8.190 nan 0.000 0.424 116 V N 5.098 124.958 119.914 -0.090 0.000 2.334 116 V HA 0.456 4.576 4.120 -0.000 0.000 0.281 116 V C -0.768 175.351 176.094 0.041 0.000 1.016 116 V CA -0.393 61.881 62.300 -0.044 0.000 0.832 116 V CB 1.391 33.105 31.823 -0.182 0.000 0.999 116 V HN 0.682 nan 8.190 nan 0.000 0.439 117 F N 6.864 126.790 119.950 -0.040 0.000 2.411 117 F HA 0.769 5.296 4.527 -0.000 0.000 0.352 117 F C -0.259 175.605 175.800 0.107 0.000 1.123 117 F CA -1.606 56.421 58.000 0.044 0.000 1.044 117 F CB 1.474 40.550 39.000 0.126 0.000 1.135 117 F HN 0.384 nan 8.300 nan 0.000 0.461 118 M N 4.628 124.561 119.600 0.555 0.000 2.572 118 M HA 0.400 4.880 4.480 -0.000 0.000 0.299 118 M C -0.990 175.499 176.300 0.315 0.000 1.205 118 M CA -0.721 54.781 55.300 0.337 0.000 0.876 118 M CB 2.886 35.748 32.600 0.437 0.000 1.728 118 M HN 0.467 nan 8.290 nan 0.000 0.458 119 E N 2.189 122.468 120.200 0.131 0.000 2.331 119 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 119 E C -2.157 174.203 176.600 -0.399 0.000 0.895 119 E CA -0.321 56.024 56.400 -0.092 0.000 0.753 119 E CB 2.432 32.173 29.700 0.069 0.000 1.216 119 E HN 0.809 nan 8.360 nan 0.000 0.434 120 N N 1.201 119.615 118.700 -0.477 0.000 3.179 120 N HA 0.235 4.975 4.740 -0.000 0.000 0.250 120 N C -0.735 174.552 175.510 -0.372 0.000 1.507 120 N CA -0.088 52.641 53.050 -0.535 0.000 0.883 120 N CB 1.671 39.680 38.487 -0.797 0.000 1.435 120 N HN 0.315 nan 8.380 nan 0.000 0.532 121 V N 0.280 120.031 119.914 -0.272 0.000 3.185 121 V HA 0.242 4.361 4.120 -0.000 0.000 0.305 121 V C 1.811 177.809 176.094 -0.160 0.000 1.090 121 V CA -0.008 62.186 62.300 -0.176 0.000 1.107 121 V CB 0.752 32.520 31.823 -0.093 0.000 1.061 121 V HN 0.924 nan 8.190 nan 0.000 0.480 122 K N 1.922 122.255 120.400 -0.111 0.000 2.063 122 K HA -0.251 4.068 4.320 -0.000 0.000 0.208 122 K C 1.948 178.519 176.600 -0.049 0.000 1.048 122 K CA 2.252 58.492 56.287 -0.079 0.000 0.928 122 K CB -0.423 32.049 32.500 -0.046 0.000 0.713 122 K HN 0.906 nan 8.250 nan 0.000 0.442 123 N N 0.086 118.772 118.700 -0.024 0.000 2.430 123 N HA -0.162 4.577 4.740 -0.000 0.000 0.186 123 N C 1.452 176.983 175.510 0.035 0.000 1.032 123 N CA 0.947 54.008 53.050 0.019 0.000 0.893 123 N CB -0.049 38.465 38.487 0.045 0.000 0.957 123 N HN 0.389 nan 8.380 nan 0.000 0.442 124 A N 0.705 123.501 122.820 -0.039 0.000 2.015 124 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 124 A C 2.373 179.917 177.584 -0.066 0.000 1.163 124 A CA 1.373 53.342 52.037 -0.113 0.000 0.646 124 A CB -0.599 18.194 19.000 -0.345 0.000 0.806 124 A HN 0.441 nan 8.150 nan 0.000 0.448 125 A N 0.268 123.061 122.820 -0.045 0.000 1.908 125 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 125 A C 2.326 179.922 177.584 0.019 0.000 1.181 125 A CA 2.352 54.382 52.037 -0.012 0.000 0.627 125 A CB -0.649 18.344 19.000 -0.013 0.000 0.818 125 A HN 1.088 nan 8.150 nan 0.000 0.445 126 S N -1.955 113.765 115.700 0.033 0.000 2.559 126 S HA 0.164 4.634 4.470 -0.000 0.000 0.226 126 S C 0.493 175.123 174.600 0.051 0.000 1.000 126 S CA 0.065 58.286 58.200 0.035 0.000 0.948 126 S CB -0.652 62.562 63.200 0.023 0.000 0.870 126 S HN 0.628 nan 8.310 nan 0.000 0.497 127 H N 3.160 122.227 119.070 -0.006 0.000 3.152 127 H HA 0.143 4.699 4.556 -0.000 0.000 0.319 127 H C 0.284 175.615 175.328 0.005 0.000 0.994 127 H CA 1.840 57.895 56.048 0.013 0.000 1.370 127 H CB -0.176 29.623 29.762 0.063 0.000 1.322 127 H HN 0.361 nan 8.280 nan 0.000 0.590 128 D N 3.513 123.541 120.400 -0.620 0.000 2.803 128 D HA -0.278 4.362 4.640 -0.000 0.000 0.233 128 D C -0.614 175.593 176.300 -0.155 0.000 1.182 128 D CA 1.536 55.285 54.000 -0.418 0.000 0.726 128 D CB -1.661 38.865 40.800 -0.457 0.000 0.987 128 D HN 0.973 nan 8.370 nan 0.000 0.412 129 N N -0.271 118.368 118.700 -0.101 0.000 2.721 129 N HA -0.191 4.548 4.740 -0.000 0.000 0.249 129 N C 1.115 176.615 175.510 -0.018 0.000 1.072 129 N CA 1.500 54.525 53.050 -0.043 0.000 0.710 129 N CB -1.223 37.245 38.487 -0.032 0.000 0.993 129 N HN 0.962 nan 8.380 nan 0.000 0.547 130 G N -1.105 107.689 108.800 -0.011 0.000 2.180 130 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.263 130 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.263 130 G C 0.943 175.858 174.900 0.025 0.000 0.989 130 G CA 0.617 45.726 45.100 0.015 0.000 0.692 130 G HN 0.538 nan 8.290 nan 0.000 0.526 131 N N -0.186 118.530 118.700 0.026 0.000 2.354 131 N HA -0.023 4.717 4.740 -0.000 0.000 0.179 131 N C 2.188 177.770 175.510 0.120 0.000 1.021 131 N CA 1.486 54.574 53.050 0.063 0.000 0.887 131 N CB -0.325 38.201 38.487 0.065 0.000 0.974 131 N HN 0.450 nan 8.380 nan 0.000 0.437 132 T N 1.753 116.371 114.554 0.106 0.000 2.701 132 T HA -0.070 4.279 4.350 -0.000 0.000 0.263 132 T C 1.942 176.666 174.700 0.039 0.000 1.040 132 T CA 0.568 62.728 62.100 0.100 0.000 1.147 132 T CB -0.289 68.577 68.868 -0.003 0.000 0.865 132 T HN 0.061 nan 8.240 nan 0.000 0.426 133 L N 1.345 122.560 121.223 -0.014 0.000 2.127 133 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 133 L C 2.306 179.131 176.870 -0.075 0.000 1.089 133 L CA 1.910 56.731 54.840 -0.032 0.000 0.757 133 L CB -0.579 41.498 42.059 0.029 0.000 0.899 133 L HN 0.296 nan 8.230 nan 0.000 0.434 134 E N -1.314 118.870 120.200 -0.028 0.000 2.072 134 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 134 E C 2.139 178.700 176.600 -0.065 0.000 0.985 134 E CA 1.289 57.657 56.400 -0.053 0.000 0.801 134 E CB -0.020 29.681 29.700 0.002 0.000 0.750 134 E HN 0.367 nan 8.360 nan 0.000 0.452 135 V N 0.195 120.131 119.914 0.036 0.000 2.343 135 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 135 V C 2.297 178.376 176.094 -0.025 0.000 1.051 135 V CA 1.441 63.791 62.300 0.085 0.000 1.036 135 V CB -0.164 31.823 31.823 0.273 0.000 0.654 135 V HN 0.224 nan 8.190 nan 0.000 0.451 136 V N 0.130 119.909 119.914 -0.225 0.000 2.343 136 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 136 V C 2.388 178.177 176.094 -0.509 0.000 1.051 136 V CA 2.500 64.482 62.300 -0.529 0.000 1.036 136 V CB -0.713 30.663 31.823 -0.745 0.000 0.654 136 V HN 0.619 nan 8.190 nan 0.000 0.451 137 K N 0.407 120.314 120.400 -0.821 0.000 2.002 137 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 137 K C 2.026 178.336 176.600 -0.484 0.000 1.048 137 K CA 2.016 57.543 56.287 -1.265 0.000 0.930 137 K CB -0.254 31.696 32.500 -0.916 0.000 0.714 137 K HN 0.449 nan 8.250 nan 0.000 0.438 138 N N 0.215 118.774 118.700 -0.235 0.000 2.120 138 N HA -0.110 4.629 4.740 -0.000 0.000 0.188 138 N C 1.704 177.208 175.510 -0.010 0.000 1.024 138 N CA 1.765 54.767 53.050 -0.081 0.000 0.852 138 N CB -0.682 37.785 38.487 -0.033 0.000 1.003 138 N HN 0.268 nan 8.380 nan 0.000 0.424 139 T N 0.918 115.493 114.554 0.035 0.000 2.881 139 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 139 T C 1.831 176.614 174.700 0.137 0.000 1.068 139 T CA 0.871 63.054 62.100 0.139 0.000 1.131 139 T CB -0.041 69.029 68.868 0.337 0.000 0.871 139 T HN 0.068 nan 8.240 nan 0.000 0.479 140 M N 1.274 120.938 119.600 0.107 0.000 2.325 140 M HA 0.167 4.647 4.480 -0.000 0.000 0.265 140 M C 1.858 178.279 176.300 0.202 0.000 1.094 140 M CA 0.884 56.283 55.300 0.166 0.000 1.161 140 M CB -0.400 32.344 32.600 0.239 0.000 1.358 140 M HN 0.008 nan 8.290 nan 0.000 0.446 141 N N 0.415 119.184 118.700 0.115 0.000 2.069 141 N HA -0.179 4.560 4.740 -0.000 0.000 0.191 141 N C 1.359 176.936 175.510 0.111 0.000 1.031 141 N CA 1.448 54.568 53.050 0.117 0.000 0.852 141 N CB -0.437 38.082 38.487 0.054 0.000 1.018 141 N HN 0.511 nan 8.380 nan 0.000 0.423 142 E N 0.252 120.504 120.200 0.086 0.000 2.515 142 E HA -0.001 4.349 4.350 -0.000 0.000 0.201 142 E C 1.220 177.877 176.600 0.096 0.000 1.071 142 E CA 0.198 56.642 56.400 0.073 0.000 0.880 142 E CB 0.037 29.767 29.700 0.051 0.000 0.828 142 E HN 0.336 nan 8.360 nan 0.000 0.540 143 L N -0.464 120.857 121.223 0.163 0.000 2.640 143 L HA 0.121 4.461 4.340 -0.000 0.000 0.230 143 L C 0.027 177.046 176.870 0.249 0.000 1.123 143 L CA -0.044 54.930 54.840 0.222 0.000 0.900 143 L CB 0.436 42.658 42.059 0.272 0.000 1.146 143 L HN 0.051 nan 8.230 nan 0.000 0.484 144 D N -1.181 119.322 120.400 0.171 0.000 2.924 144 D HA -0.201 4.439 4.640 -0.000 0.000 0.224 144 D C -0.820 175.416 176.300 -0.106 0.000 1.080 144 D CA 0.425 54.435 54.000 0.016 0.000 0.781 144 D CB -1.088 39.665 40.800 -0.079 0.000 1.087 144 D HN 0.157 nan 8.370 nan 0.000 0.441 145 Y N 0.017 120.370 120.300 0.088 0.000 2.485 145 Y HA 0.548 5.097 4.550 -0.000 0.000 0.345 145 Y C 0.964 176.952 175.900 0.146 0.000 0.998 145 Y CA -0.388 57.785 58.100 0.121 0.000 1.059 145 Y CB 1.740 40.277 38.460 0.128 0.000 1.234 145 Y HN 0.063 nan 8.280 nan 0.000 0.461 146 S N 1.069 116.956 115.700 0.311 0.000 2.624 146 S HA 0.527 4.996 4.470 -0.000 0.000 0.263 146 S C -1.020 173.738 174.600 0.263 0.000 1.287 146 S CA -0.422 57.908 58.200 0.216 0.000 0.990 146 S CB 0.872 64.195 63.200 0.205 0.000 0.950 146 S HN 0.510 nan 8.310 nan 0.000 0.561 147 F N 1.592 121.489 119.950 -0.089 0.000 2.771 147 F HA 0.342 4.869 4.527 -0.001 0.000 0.365 147 F C -0.624 175.132 175.800 -0.072 0.000 1.169 147 F CA -0.532 57.456 58.000 -0.018 0.000 1.093 147 F CB 0.880 39.904 39.000 0.040 0.000 1.363 147 F HN 0.687 nan 8.300 nan 0.000 0.496 148 H N 4.758 123.764 119.070 -0.107 0.000 2.597 148 H HA 0.718 5.273 4.556 -0.000 0.000 0.303 148 H C -0.542 174.814 175.328 0.046 0.000 1.057 148 H CA -0.417 55.700 56.048 0.115 0.000 1.261 148 H CB 1.377 31.276 29.762 0.229 0.000 1.397 148 H HN 0.640 nan 8.280 nan 0.000 0.461 149 A N 3.884 126.801 122.820 0.161 0.000 2.356 149 A HA 0.611 4.930 4.320 -0.000 0.000 0.310 149 A C -0.383 177.184 177.584 -0.028 0.000 1.075 149 A CA -0.721 51.334 52.037 0.031 0.000 0.746 149 A CB 1.890 20.826 19.000 -0.107 0.000 1.221 149 A HN 0.695 nan 8.150 nan 0.000 0.443 150 K N 1.387 121.614 120.400 -0.289 0.000 2.551 150 K HA 0.591 4.911 4.320 -0.000 0.000 0.269 150 K C -1.924 174.522 176.600 -0.257 0.000 0.949 150 K CA -0.552 55.457 56.287 -0.462 0.000 0.849 150 K CB 2.304 34.097 32.500 -1.179 0.000 1.411 150 K HN 0.456 nan 8.250 nan 0.000 0.432 151 V N 4.863 124.690 119.914 -0.146 0.000 2.347 151 V HA 0.412 4.532 4.120 -0.000 0.000 0.280 151 V C -0.291 175.815 176.094 0.020 0.000 1.021 151 V CA -0.677 61.598 62.300 -0.042 0.000 0.847 151 V CB 0.882 32.682 31.823 -0.038 0.000 0.990 151 V HN 0.543 nan 8.190 nan 0.000 0.444 152 L N 3.973 125.293 121.223 0.161 0.000 2.330 152 L HA 0.661 5.001 4.340 -0.000 0.000 0.271 152 L C -0.256 176.755 176.870 0.234 0.000 1.013 152 L CA -0.712 54.251 54.840 0.206 0.000 0.816 152 L CB 2.012 44.137 42.059 0.110 0.000 1.287 152 L HN 0.498 nan 8.230 nan 0.000 0.435 153 N N 0.296 119.132 118.700 0.227 0.000 2.372 153 N HA 0.382 5.122 4.740 -0.000 0.000 0.291 153 N C 0.414 176.042 175.510 0.198 0.000 1.024 153 N CA -0.099 53.039 53.050 0.148 0.000 0.873 153 N CB 2.215 40.737 38.487 0.057 0.000 1.206 153 N HN 0.732 nan 8.380 nan 0.000 0.486 154 A N 3.242 126.154 122.820 0.155 0.000 1.948 154 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 154 A C 1.932 179.546 177.584 0.050 0.000 1.177 154 A CA 1.866 53.991 52.037 0.147 0.000 0.636 154 A CB -0.833 18.219 19.000 0.086 0.000 0.815 154 A HN 0.774 nan 8.150 nan 0.000 0.449 155 L N -2.089 119.121 121.223 -0.022 0.000 2.351 155 L HA -0.102 4.238 4.340 -0.000 0.000 0.220 155 L C 0.791 177.513 176.870 -0.246 0.000 1.127 155 L CA 2.285 57.060 54.840 -0.109 0.000 0.786 155 L CB -0.728 41.288 42.059 -0.073 0.000 0.914 155 L HN 0.160 nan 8.230 nan 0.000 0.443 156 D N -1.369 118.835 120.400 -0.326 0.000 2.339 156 D HA 0.053 4.692 4.640 -0.000 0.000 0.217 156 D C -0.101 175.274 176.300 -1.541 0.000 1.050 156 D CA 0.550 54.083 54.000 -0.779 0.000 0.856 156 D CB 0.173 40.522 40.800 -0.752 0.000 0.922 156 D HN 0.553 nan 8.370 nan 0.000 0.518 157 Y N -0.776 119.185 120.300 -0.565 0.000 2.614 157 Y HA 0.357 4.906 4.550 -0.001 0.000 0.296 157 Y C 1.448 177.255 175.900 -0.155 0.000 0.942 157 Y CA -0.568 57.136 58.100 -0.660 0.000 1.111 157 Y CB 1.150 39.555 38.460 -0.092 0.000 1.182 157 Y HN -0.051 nan 8.280 nan 0.000 0.624 158 G N 0.440 109.138 108.800 -0.171 0.000 2.184 158 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 158 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 158 G C -0.120 174.805 174.900 0.041 0.000 0.975 158 G CA 0.108 45.314 45.100 0.178 0.000 0.642 158 G HN 0.257 nan 8.290 nan 0.000 0.536 159 I N 2.103 122.671 120.570 -0.002 0.000 2.362 159 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 159 I C -2.095 173.977 176.117 -0.075 0.000 0.994 159 I CA -2.945 58.342 61.300 -0.023 0.000 1.158 159 I CB 1.574 39.589 38.000 0.024 0.000 1.315 159 I HN -0.131 nan 8.210 nan 0.000 0.451 160 P HA 0.124 nan 4.420 nan 0.000 0.241 160 P C -0.505 176.767 177.300 -0.046 0.000 1.760 160 P CA 0.095 63.129 63.100 -0.109 0.000 1.081 160 P CB 0.295 31.911 31.700 -0.140 0.000 1.975 161 Q N 1.466 121.248 119.800 -0.030 0.000 2.284 161 Q HA 0.188 4.528 4.340 -0.000 0.000 0.269 161 Q C -0.265 175.730 176.000 -0.008 0.000 1.026 161 Q CA -0.682 55.114 55.803 -0.013 0.000 0.831 161 Q CB 2.103 30.841 28.738 -0.001 0.000 1.322 161 Q HN 0.038 nan 8.270 nan 0.000 0.419 162 K N 3.512 123.901 120.400 -0.019 0.000 3.225 162 K HA 0.080 4.400 4.320 -0.000 0.000 0.282 162 K C -0.126 176.470 176.600 -0.007 0.000 1.060 162 K CA -0.013 56.262 56.287 -0.019 0.000 1.186 162 K CB 0.082 32.555 32.500 -0.044 0.000 1.214 162 K HN 0.381 nan 8.250 nan 0.000 0.428 163 R N 1.878 122.386 120.500 0.013 0.000 2.248 163 R HA 0.052 4.391 4.340 -0.000 0.000 0.337 163 R C -0.996 175.330 176.300 0.042 0.000 1.106 163 R CA -0.128 55.987 56.100 0.024 0.000 0.959 163 R CB 0.349 30.672 30.300 0.038 0.000 1.075 163 R HN 0.209 nan 8.270 nan 0.000 0.480 164 E N 4.533 124.744 120.200 0.019 0.000 2.167 164 E HA 0.275 4.625 4.350 -0.000 0.000 0.284 164 E C -0.473 176.110 176.600 -0.028 0.000 1.016 164 E CA -0.674 55.738 56.400 0.020 0.000 0.817 164 E CB 1.236 30.939 29.700 0.005 0.000 1.080 164 E HN 0.309 nan 8.360 nan 0.000 0.397 165 R N 2.075 122.547 120.500 -0.047 0.000 2.771 165 R HA 0.483 4.822 4.340 -0.000 0.000 0.274 165 R C -0.681 175.387 176.300 -0.385 0.000 0.987 165 R CA -0.931 55.011 56.100 -0.264 0.000 0.908 165 R CB 1.917 31.970 30.300 -0.411 0.000 1.213 165 R HN 0.584 nan 8.270 nan 0.000 0.468 166 I N 2.042 122.347 120.570 -0.442 0.000 2.315 166 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 166 I C -1.085 174.776 176.117 -0.426 0.000 1.006 166 I CA -0.656 60.455 61.300 -0.315 0.000 1.265 166 I CB 0.465 38.356 38.000 -0.182 0.000 1.387 166 I HN 0.428 nan 8.210 nan 0.000 0.475 167 Y N 7.224 127.540 120.300 0.026 0.000 2.331 167 Y HA 0.507 5.056 4.550 -0.000 0.000 0.338 167 Y C -0.213 175.830 175.900 0.239 0.000 0.992 167 Y CA -0.757 57.474 58.100 0.217 0.000 1.121 167 Y CB 1.698 40.379 38.460 0.367 0.000 1.184 167 Y HN 0.407 nan 8.280 nan 0.000 0.469 168 M N 5.347 125.156 119.600 0.349 0.000 2.114 168 M HA 0.459 4.938 4.480 -0.000 0.000 0.332 168 M C -1.356 175.001 176.300 0.095 0.000 1.014 168 M CA -0.359 54.988 55.300 0.079 0.000 0.956 168 M CB 1.329 33.906 32.600 -0.038 0.000 1.551 168 M HN 0.388 nan 8.290 nan 0.000 0.427 169 I N 3.362 123.876 120.570 -0.094 0.000 2.359 169 I HA 0.328 4.497 4.170 -0.000 0.000 0.284 169 I C -0.757 175.123 176.117 -0.395 0.000 1.018 169 I CA -0.452 60.582 61.300 -0.444 0.000 1.173 169 I CB 0.917 38.308 38.000 -1.015 0.000 1.326 169 I HN 0.714 nan 8.210 nan 0.000 0.462 170 C N 6.652 125.749 119.300 -0.338 0.000 2.322 170 C HA 0.631 5.091 4.460 -0.000 0.000 0.324 170 C C 0.010 174.900 174.990 -0.165 0.000 1.284 170 C CA -0.662 58.307 59.018 -0.081 0.000 1.606 170 C CB 0.215 28.005 27.740 0.084 0.000 2.251 170 C HN 0.467 nan 8.230 nan 0.000 0.502 171 F N 1.362 121.465 119.950 0.256 0.000 2.458 171 F HA 0.517 5.044 4.527 -0.000 0.000 0.330 171 F C 0.978 176.861 175.800 0.140 0.000 1.082 171 F CA -0.712 57.398 58.000 0.184 0.000 0.995 171 F CB 0.846 39.889 39.000 0.072 0.000 1.170 171 F HN 0.429 nan 8.300 nan 0.000 0.478 172 R N 1.986 122.557 120.500 0.120 0.000 2.489 172 R HA 0.031 4.371 4.340 -0.000 0.000 0.287 172 R C 0.952 177.166 176.300 -0.144 0.000 1.053 172 R CA -0.069 55.782 56.100 -0.415 0.000 1.036 172 R CB 0.433 30.538 30.300 -0.326 0.000 0.966 172 R HN 0.677 nan 8.270 nan 0.000 0.432 173 N N 2.851 121.439 118.700 -0.186 0.000 2.205 173 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 173 N C 0.701 176.180 175.510 -0.052 0.000 1.015 173 N CA 1.397 54.413 53.050 -0.058 0.000 0.862 173 N CB -0.039 38.419 38.487 -0.048 0.000 0.986 173 N HN 0.590 nan 8.380 nan 0.000 0.429 174 D N 1.605 121.954 120.400 -0.085 0.000 2.137 174 D HA -0.166 4.473 4.640 -0.000 0.000 0.189 174 D C 0.929 177.201 176.300 -0.047 0.000 0.998 174 D CA 0.662 54.624 54.000 -0.063 0.000 0.839 174 D CB -0.812 39.944 40.800 -0.073 0.000 0.962 174 D HN 0.253 nan 8.370 nan 0.000 0.446 175 L N 1.303 122.501 121.223 -0.043 0.000 2.525 175 L HA 0.027 4.367 4.340 -0.000 0.000 0.278 175 L C 0.981 177.827 176.870 -0.040 0.000 1.218 175 L CA -0.019 54.798 54.840 -0.039 0.000 0.878 175 L CB -0.075 41.977 42.059 -0.012 0.000 1.127 175 L HN -0.025 nan 8.230 nan 0.000 0.492 176 N N 4.047 122.715 118.700 -0.054 0.000 3.194 176 N HA 0.188 4.928 4.740 -0.000 0.000 0.271 176 N C -0.678 174.794 175.510 -0.063 0.000 1.308 176 N CA -0.408 52.619 53.050 -0.039 0.000 1.042 176 N CB 0.331 38.802 38.487 -0.028 0.000 1.310 176 N HN 0.384 nan 8.380 nan 0.000 0.502 177 I N 2.427 122.923 120.570 -0.123 0.000 2.379 177 I HA 0.072 4.242 4.170 -0.000 0.000 0.290 177 I C 1.181 177.229 176.117 -0.115 0.000 1.063 177 I CA 0.435 61.579 61.300 -0.260 0.000 1.351 177 I CB 1.136 38.657 38.000 -0.798 0.000 1.410 177 I HN 0.387 nan 8.210 nan 0.000 0.505 178 Q N 3.445 123.214 119.800 -0.051 0.000 2.179 178 Q HA 0.057 4.397 4.340 -0.000 0.000 0.244 178 Q C 0.734 176.741 176.000 0.011 0.000 0.808 178 Q CA 0.011 55.832 55.803 0.029 0.000 0.955 178 Q CB 0.537 29.304 28.738 0.048 0.000 1.141 178 Q HN 0.712 nan 8.270 nan 0.000 0.485 179 N N -0.026 118.649 118.700 -0.041 0.000 2.276 179 N HA -0.004 4.736 4.740 -0.000 0.000 0.212 179 N C -0.271 175.169 175.510 -0.117 0.000 1.127 179 N CA -0.279 52.721 53.050 -0.083 0.000 0.834 179 N CB -0.188 38.216 38.487 -0.139 0.000 1.014 179 N HN 0.005 nan 8.380 nan 0.000 0.491 180 F N 2.915 122.703 119.950 -0.270 0.000 2.506 180 F HA 0.230 4.757 4.527 -0.001 0.000 0.351 180 F C 0.293 175.927 175.800 -0.277 0.000 1.136 180 F CA -0.361 57.440 58.000 -0.331 0.000 1.298 180 F CB 0.668 39.375 39.000 -0.487 0.000 1.145 180 F HN 0.323 nan 8.300 nan 0.000 0.593 181 Q N 3.900 122.720 119.800 -1.634 0.000 2.435 181 Q HA 0.434 4.774 4.340 -0.000 0.000 0.282 181 Q C -2.061 173.085 176.000 -1.423 0.000 1.020 181 Q CA -0.933 54.172 55.803 -1.162 0.000 0.820 181 Q CB 1.508 29.966 28.738 -0.468 0.000 1.436 181 Q HN 0.518 nan 8.270 nan 0.000 0.395 182 F N 1.465 121.034 119.950 -0.636 0.000 2.384 182 F HA 0.446 4.973 4.527 -0.000 0.000 0.338 182 F C -1.867 173.835 175.800 -0.164 0.000 1.103 182 F CA -1.981 55.826 58.000 -0.322 0.000 1.157 182 F CB 0.804 39.742 39.000 -0.103 0.000 1.167 182 F HN 0.429 nan 8.300 nan 0.000 0.529 183 P HA -0.078 nan 4.420 nan 0.000 0.266 183 P C -0.833 176.614 177.300 0.245 0.000 1.186 183 P CA 0.090 63.277 63.100 0.145 0.000 0.767 183 P CB 0.394 32.193 31.700 0.165 0.000 0.820 184 K N 3.736 124.227 120.400 0.151 0.000 2.205 184 K HA 0.369 4.689 4.320 -0.000 0.000 0.279 184 K C -2.246 174.371 176.600 0.028 0.000 1.027 184 K CA -2.021 54.320 56.287 0.090 0.000 0.932 184 K CB -0.277 32.239 32.500 0.025 0.000 1.032 184 K HN 0.280 nan 8.250 nan 0.000 0.466 185 P HA 0.151 nan 4.420 nan 0.000 0.270 185 P C -0.799 176.316 177.300 -0.308 0.000 1.223 185 P CA -0.119 62.642 63.100 -0.564 0.000 0.785 185 P CB 0.291 31.729 31.700 -0.436 0.000 0.923 186 F N -2.726 116.989 119.950 -0.393 0.000 2.619 186 F HA 0.451 4.978 4.527 -0.000 0.000 0.308 186 F C -0.331 175.340 175.800 -0.215 0.000 1.097 186 F CA -1.574 56.274 58.000 -0.253 0.000 0.953 186 F CB 0.732 39.588 39.000 -0.239 0.000 1.287 186 F HN 0.156 nan 8.300 nan 0.000 0.446 187 E N 2.093 122.344 120.200 0.084 0.000 2.765 187 E HA -0.027 4.323 4.350 -0.000 0.000 0.256 187 E C -0.705 175.916 176.600 0.035 0.000 0.935 187 E CA 0.103 56.522 56.400 0.031 0.000 0.954 187 E CB 0.609 30.343 29.700 0.057 0.000 0.908 187 E HN 0.610 nan 8.360 nan 0.000 0.500 188 L N 4.905 126.083 121.223 -0.075 0.000 2.369 188 L HA 0.068 4.408 4.340 -0.000 0.000 0.279 188 L C 0.467 177.233 176.870 -0.173 0.000 1.108 188 L CA 0.141 54.882 54.840 -0.165 0.000 0.852 188 L CB 0.366 42.269 42.059 -0.259 0.000 1.169 188 L HN 0.434 nan 8.230 nan 0.000 0.452 189 N N 1.083 119.694 118.700 -0.148 0.000 2.203 189 N HA 0.120 4.859 4.740 -0.000 0.000 0.207 189 N C -0.477 174.915 175.510 -0.198 0.000 1.130 189 N CA -0.318 52.690 53.050 -0.071 0.000 0.861 189 N CB 0.436 38.938 38.487 0.026 0.000 1.005 189 N HN 0.488 nan 8.380 nan 0.000 0.507 190 T N 0.214 114.448 114.554 -0.534 0.000 2.876 190 T HA 0.578 4.928 4.350 -0.000 0.000 0.289 190 T C -1.164 172.994 174.700 -0.903 0.000 1.014 190 T CA -0.418 61.420 62.100 -0.437 0.000 0.986 190 T CB 1.166 69.921 68.868 -0.189 0.000 1.021 190 T HN -0.002 nan 8.240 nan 0.000 0.458 191 F N -0.032 119.919 119.950 0.002 0.000 2.654 191 F HA 0.471 4.998 4.527 -0.000 0.000 0.334 191 F C 1.499 177.285 175.800 -0.023 0.000 1.078 191 F CA -1.199 56.797 58.000 -0.005 0.000 0.986 191 F CB 0.444 39.446 39.000 0.002 0.000 1.362 191 F HN 0.283 nan 8.300 nan 0.000 0.498 192 V N 0.873 120.875 119.914 0.148 0.000 2.250 192 V HA -0.364 3.756 4.120 -0.000 0.000 0.250 192 V C 2.173 178.270 176.094 0.005 0.000 1.060 192 V CA 2.660 64.965 62.300 0.008 0.000 1.030 192 V CB -0.951 30.843 31.823 -0.048 0.000 0.643 192 V HN 0.824 nan 8.190 nan 0.000 0.445 193 K N 0.482 120.919 120.400 0.062 0.000 2.360 193 K HA -0.161 4.159 4.320 -0.000 0.000 0.201 193 K C 1.341 177.966 176.600 0.041 0.000 1.046 193 K CA 1.889 58.200 56.287 0.041 0.000 0.945 193 K CB -0.586 31.945 32.500 0.051 0.000 0.750 193 K HN 0.438 nan 8.250 nan 0.000 0.464 194 D N 0.302 120.742 120.400 0.066 0.000 2.323 194 D HA 0.037 4.676 4.640 -0.000 0.000 0.209 194 D C 1.382 177.689 176.300 0.012 0.000 0.973 194 D CA 0.779 54.809 54.000 0.050 0.000 0.874 194 D CB 0.247 41.090 40.800 0.072 0.000 0.930 194 D HN 0.287 nan 8.370 nan 0.000 0.521 195 L N 0.160 121.377 121.223 -0.009 0.000 2.590 195 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 195 L C 1.034 177.879 176.870 -0.042 0.000 1.099 195 L CA -0.076 54.745 54.840 -0.031 0.000 0.872 195 L CB 0.333 42.362 42.059 -0.050 0.000 1.088 195 L HN -0.141 nan 8.230 nan 0.000 0.479 196 L N 0.802 122.000 121.223 -0.042 0.000 2.483 196 L HA -0.003 4.337 4.340 -0.000 0.000 0.277 196 L C 0.161 177.008 176.870 -0.037 0.000 1.248 196 L CA 0.264 55.077 54.840 -0.045 0.000 0.825 196 L CB 0.344 42.383 42.059 -0.033 0.000 1.096 196 L HN 0.066 nan 8.230 nan 0.000 0.512 197 L N 1.351 122.549 121.223 -0.042 0.000 2.400 197 L HA 0.432 4.772 4.340 -0.000 0.000 0.264 197 L C -2.090 174.762 176.870 -0.030 0.000 1.061 197 L CA -1.900 52.906 54.840 -0.056 0.000 0.799 197 L CB 1.099 43.088 42.059 -0.117 0.000 1.240 197 L HN 0.362 nan 8.230 nan 0.000 0.461 198 P HA 0.066 nan 4.420 nan 0.000 0.271 198 P C -0.367 176.936 177.300 0.004 0.000 1.218 198 P CA -0.262 62.832 63.100 -0.011 0.000 0.780 198 P CB 0.535 32.227 31.700 -0.015 0.000 0.901 199 D N 0.594 121.004 120.400 0.017 0.000 2.170 199 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 199 D C 1.843 178.171 176.300 0.045 0.000 1.004 199 D CA 2.121 56.142 54.000 0.036 0.000 0.860 199 D CB -0.675 40.145 40.800 0.033 0.000 0.931 199 D HN 0.427 nan 8.370 nan 0.000 0.448 200 S N 0.024 115.740 115.700 0.026 0.000 2.419 200 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 200 S C 1.725 176.336 174.600 0.018 0.000 1.019 200 S CA 1.044 59.256 58.200 0.020 0.000 0.982 200 S CB -0.276 62.925 63.200 0.003 0.000 0.789 200 S HN 0.328 nan 8.310 nan 0.000 0.490 201 E N 0.527 120.734 120.200 0.012 0.000 2.385 201 E HA 0.061 4.411 4.350 -0.000 0.000 0.194 201 E C 1.509 178.196 176.600 0.145 0.000 1.013 201 E CA 0.779 57.176 56.400 -0.005 0.000 0.866 201 E CB 0.395 30.045 29.700 -0.082 0.000 0.832 201 E HN 0.668 nan 8.360 nan 0.000 0.500 202 V N -2.425 117.603 119.914 0.190 0.000 3.427 202 V HA 0.182 4.302 4.120 -0.000 0.000 0.305 202 V C 1.358 177.641 176.094 0.315 0.000 1.412 202 V CA -0.063 62.416 62.300 0.300 0.000 1.086 202 V CB 0.217 32.126 31.823 0.144 0.000 0.964 202 V HN 0.018 nan 8.190 nan 0.000 0.439 203 E N 2.268 122.651 120.200 0.305 0.000 2.049 203 E HA -0.304 4.045 4.350 -0.000 0.000 0.198 203 E C 1.981 178.737 176.600 0.261 0.000 1.007 203 E CA 2.333 58.864 56.400 0.218 0.000 0.809 203 E CB -0.431 29.354 29.700 0.142 0.000 0.749 203 E HN 1.067 nan 8.360 nan 0.000 0.450 204 H N -0.134 118.984 119.070 0.080 0.000 2.492 204 H HA -0.077 4.479 4.556 -0.001 0.000 0.296 204 H C 1.914 177.302 175.328 0.099 0.000 1.095 204 H CA 0.759 56.856 56.048 0.082 0.000 1.281 204 H CB -0.297 29.516 29.762 0.084 0.000 1.374 204 H HN 0.134 nan 8.280 nan 0.000 0.545 205 L N 1.059 122.166 121.223 -0.193 0.000 2.509 205 L HA 0.118 4.457 4.340 -0.000 0.000 0.222 205 L C 0.431 177.326 176.870 0.042 0.000 1.123 205 L CA -0.367 54.390 54.840 -0.138 0.000 0.856 205 L CB 0.304 42.275 42.059 -0.146 0.000 0.985 205 L HN 0.092 nan 8.230 nan 0.000 0.456 206 V N 1.863 121.822 119.914 0.075 0.000 2.694 206 V HA -0.039 4.081 4.120 -0.000 0.000 0.306 206 V C 0.254 176.409 176.094 0.102 0.000 1.054 206 V CA 0.612 62.975 62.300 0.104 0.000 1.161 206 V CB 0.989 32.867 31.823 0.092 0.000 0.916 206 V HN 0.081 nan 8.190 nan 0.000 0.490 207 I N 4.218 124.873 120.570 0.143 0.000 2.433 207 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 207 I C -0.491 175.679 176.117 0.088 0.000 1.001 207 I CA -0.304 61.053 61.300 0.094 0.000 1.119 207 I CB 1.916 39.962 38.000 0.076 0.000 1.289 207 I HN 0.543 nan 8.210 nan 0.000 0.438 208 D N 7.357 127.782 120.400 0.041 0.000 2.454 208 D HA 0.354 4.994 4.640 -0.000 0.000 0.247 208 D C -0.781 175.526 176.300 0.012 0.000 1.129 208 D CA -0.454 53.567 54.000 0.036 0.000 0.877 208 D CB 1.079 41.897 40.800 0.031 0.000 1.082 208 D HN 0.420 nan 8.370 nan 0.000 0.537 209 R N 3.166 123.673 120.500 0.011 0.000 2.534 209 R HA 0.274 4.613 4.340 -0.000 0.000 0.301 209 R C 1.148 177.447 176.300 -0.001 0.000 0.961 209 R CA -0.716 55.378 56.100 -0.009 0.000 0.871 209 R CB 2.098 32.377 30.300 -0.035 0.000 1.170 209 R HN 0.138 nan 8.270 nan 0.000 0.446 210 K N 0.928 121.324 120.400 -0.006 0.000 2.152 210 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 210 K C 0.870 177.468 176.600 -0.005 0.000 1.048 210 K CA 1.839 58.123 56.287 -0.004 0.000 0.933 210 K CB 0.097 32.593 32.500 -0.006 0.000 0.721 210 K HN 0.580 nan 8.250 nan 0.000 0.447 211 D N 0.432 120.827 120.400 -0.009 0.000 2.324 211 D HA -0.091 4.548 4.640 -0.000 0.000 0.235 211 D C 0.273 176.571 176.300 -0.003 0.000 1.095 211 D CA -0.002 53.992 54.000 -0.010 0.000 0.871 211 D CB -0.433 40.358 40.800 -0.016 0.000 0.906 211 D HN 0.138 nan 8.370 nan 0.000 0.522 212 L N 0.933 122.160 121.223 0.005 0.000 2.477 212 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 212 L C -0.959 175.912 176.870 0.002 0.000 1.157 212 L CA -0.138 54.712 54.840 0.016 0.000 0.889 212 L CB 0.536 42.612 42.059 0.030 0.000 1.158 212 L HN -0.172 nan 8.230 nan 0.000 0.473 213 V N 6.658 126.569 119.914 -0.007 0.000 2.357 213 V HA 0.276 4.395 4.120 -0.000 0.000 0.281 213 V C 0.179 176.255 176.094 -0.030 0.000 1.015 213 V CA -0.690 61.600 62.300 -0.017 0.000 0.827 213 V CB 1.391 33.203 31.823 -0.019 0.000 1.018 213 V HN 0.692 nan 8.190 nan 0.000 0.432 214 M N 4.008 123.591 119.600 -0.029 0.000 2.194 214 M HA 0.198 4.677 4.480 -0.000 0.000 0.347 214 M C 1.202 177.478 176.300 -0.041 0.000 1.439 214 M CA 0.203 55.479 55.300 -0.040 0.000 1.131 214 M CB 0.560 33.142 32.600 -0.031 0.000 1.733 214 M HN 0.800 nan 8.290 nan 0.000 0.467 215 T N -0.727 113.794 114.554 -0.055 0.000 3.054 215 T HA 0.266 4.615 4.350 -0.000 0.000 0.255 215 T C 0.429 175.102 174.700 -0.046 0.000 1.035 215 T CA -0.134 61.937 62.100 -0.048 0.000 0.941 215 T CB 0.343 69.178 68.868 -0.055 0.000 1.026 215 T HN 0.583 nan 8.240 nan 0.000 0.533 216 N N 1.366 120.035 118.700 -0.051 0.000 2.324 216 N HA 0.205 4.945 4.740 -0.000 0.000 0.285 216 N C -1.434 174.054 175.510 -0.037 0.000 1.076 216 N CA -0.499 52.526 53.050 -0.043 0.000 0.864 216 N CB 2.486 40.944 38.487 -0.049 0.000 1.632 216 N HN 0.275 nan 8.380 nan 0.000 0.478 217 Q N 0.964 120.748 119.800 -0.028 0.000 2.313 217 Q HA 0.029 4.369 4.340 -0.000 0.000 0.266 217 Q C -0.037 175.949 176.000 -0.023 0.000 0.989 217 Q CA 0.060 55.849 55.803 -0.023 0.000 0.890 217 Q CB 0.996 29.722 28.738 -0.019 0.000 1.200 217 Q HN 0.438 nan 8.270 nan 0.000 0.396 218 E N 2.449 122.636 120.200 -0.021 0.000 2.537 218 E HA -0.091 4.258 4.350 -0.000 0.000 0.269 218 E C -0.828 175.760 176.600 -0.019 0.000 1.038 218 E CA 0.376 56.766 56.400 -0.017 0.000 0.977 218 E CB 0.309 30.002 29.700 -0.012 0.000 0.973 218 E HN 0.457 nan 8.360 nan 0.000 0.456 219 I N 0.572 121.129 120.570 -0.021 0.000 2.377 219 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 219 I C 0.436 176.526 176.117 -0.045 0.000 0.987 219 I CA -0.810 60.470 61.300 -0.033 0.000 1.185 219 I CB 1.858 39.835 38.000 -0.038 0.000 1.341 219 I HN 0.435 nan 8.210 nan 0.000 0.455 220 E N 4.127 124.300 120.200 -0.046 0.000 2.072 220 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 220 E C 0.004 176.557 176.600 -0.078 0.000 0.982 220 E CA 1.197 57.567 56.400 -0.051 0.000 0.803 220 E CB -0.355 29.321 29.700 -0.040 0.000 0.755 220 E HN 0.766 nan 8.360 nan 0.000 0.453 221 Q N 1.287 121.030 119.800 -0.094 0.000 2.256 221 Q HA 0.344 4.683 4.340 -0.000 0.000 0.257 221 Q C -0.445 175.418 176.000 -0.228 0.000 0.936 221 Q CA -0.402 55.318 55.803 -0.139 0.000 0.903 221 Q CB 1.578 30.253 28.738 -0.104 0.000 1.263 221 Q HN 0.253 nan 8.270 nan 0.000 0.440 222 T N -0.142 114.176 114.554 -0.393 0.000 2.932 222 T HA 0.275 4.625 4.350 -0.000 0.000 0.312 222 T C 0.196 174.504 174.700 -0.653 0.000 1.071 222 T CA -0.480 61.123 62.100 -0.830 0.000 1.128 222 T CB 0.615 68.544 68.868 -1.566 0.000 0.984 222 T HN 0.701 nan 8.240 nan 0.000 0.549 223 T N -1.066 113.170 114.554 -0.531 0.000 2.932 223 T HA 0.503 4.853 4.350 -0.000 0.000 0.318 223 T C -2.976 171.931 174.700 0.345 0.000 1.265 223 T CA -1.631 60.454 62.100 -0.024 0.000 1.036 223 T CB 2.142 70.999 68.868 -0.018 0.000 1.209 223 T HN 0.422 nan 8.240 nan 0.000 0.484 224 P HA 0.185 nan 4.420 nan 0.000 0.246 224 P C -0.539 176.825 177.300 0.107 0.000 1.686 224 P CA -0.074 63.154 63.100 0.213 0.000 0.867 224 P CB -0.724 31.040 31.700 0.106 0.000 1.733 225 K N -1.981 118.492 120.400 0.121 0.000 2.555 225 K HA 0.494 4.813 4.320 -0.000 0.000 0.279 225 K C -0.712 175.935 176.600 0.077 0.000 0.986 225 K CA -0.869 55.459 56.287 0.068 0.000 0.880 225 K CB 0.461 32.990 32.500 0.048 0.000 1.474 225 K HN -0.174 nan 8.250 nan 0.000 0.433 226 T N -1.193 113.386 114.554 0.041 0.000 2.832 226 T HA 0.326 4.676 4.350 -0.000 0.000 0.296 226 T C -0.130 174.649 174.700 0.132 0.000 0.968 226 T CA -0.683 61.438 62.100 0.035 0.000 1.107 226 T CB 1.016 69.801 68.868 -0.137 0.000 0.916 226 T HN 0.592 nan 8.240 nan 0.000 0.517 227 V N 4.792 124.829 119.914 0.205 0.000 2.349 227 V HA 0.490 4.609 4.120 -0.000 0.000 0.284 227 V C 0.280 176.492 176.094 0.196 0.000 1.014 227 V CA -1.132 61.271 62.300 0.173 0.000 0.826 227 V CB 0.939 32.812 31.823 0.082 0.000 1.009 227 V HN 1.090 nan 8.190 nan 0.000 0.431 228 R N 4.618 125.195 120.500 0.128 0.000 2.537 228 R HA 0.314 4.653 4.340 -0.000 0.000 0.280 228 R C -0.150 176.036 176.300 -0.189 0.000 1.058 228 R CA 0.148 56.083 56.100 -0.274 0.000 1.057 228 R CB 0.917 31.022 30.300 -0.324 0.000 0.973 228 R HN 0.913 nan 8.270 nan 0.000 0.438 229 L N 2.457 123.528 121.223 -0.255 0.000 2.588 229 L HA 0.390 4.730 4.340 -0.000 0.000 0.194 229 L C 1.131 177.910 176.870 -0.151 0.000 1.070 229 L CA 0.470 55.220 54.840 -0.150 0.000 0.852 229 L CB 0.418 42.410 42.059 -0.113 0.000 1.199 229 L HN 0.828 nan 8.230 nan 0.000 0.486 230 G N -0.563 108.117 108.800 -0.199 0.000 2.975 230 G HA2 0.763 4.723 3.960 -0.000 0.000 0.291 230 G HA3 0.763 4.723 3.960 -0.000 0.000 0.291 230 G C -1.545 173.255 174.900 -0.166 0.000 1.334 230 G CA -0.344 44.670 45.100 -0.143 0.000 0.843 230 G HN -0.085 nan 8.290 nan 0.000 0.548 231 I N -1.128 119.391 120.570 -0.085 0.000 2.947 231 I HA 0.471 4.640 4.170 -0.000 0.000 0.301 231 I C -1.204 174.918 176.117 0.007 0.000 1.453 231 I CA -1.013 60.258 61.300 -0.048 0.000 0.984 231 I CB 2.549 40.511 38.000 -0.063 0.000 1.333 231 I HN 0.507 nan 8.210 nan 0.000 0.475 232 V N 3.427 123.365 119.914 0.040 0.000 2.864 232 V HA 0.940 5.059 4.120 -0.000 0.000 0.314 232 V C 0.534 176.625 176.094 -0.005 0.000 1.073 232 V CA 0.805 63.118 62.300 0.022 0.000 0.956 232 V CB 1.354 33.190 31.823 0.022 0.000 1.023 232 V HN 1.180 nan 8.190 nan 0.000 0.435 233 G N 5.250 114.039 108.800 -0.019 0.000 2.611 233 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.301 233 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.301 233 G C 0.455 175.345 174.900 -0.015 0.000 1.233 233 G CA 0.774 45.861 45.100 -0.022 0.000 0.993 233 G HN 1.019 nan 8.290 nan 0.000 0.553 234 K N 1.886 122.277 120.400 -0.014 0.000 2.437 234 K HA 0.394 4.713 4.320 -0.000 0.000 0.198 234 K C 1.580 178.176 176.600 -0.007 0.000 1.024 234 K CA 0.704 56.985 56.287 -0.010 0.000 1.148 234 K CB 0.086 32.581 32.500 -0.009 0.000 0.860 234 K HN 1.856 nan 8.250 nan 0.000 0.515 235 G N 1.638 110.435 108.800 -0.005 0.000 2.225 235 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.267 235 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.267 235 G C 0.454 175.360 174.900 0.010 0.000 1.024 235 G CA 0.098 45.196 45.100 -0.003 0.000 0.784 235 G HN 0.504 nan 8.290 nan 0.000 0.507 236 G N -1.323 107.486 108.800 0.015 0.000 2.588 236 G HA2 0.496 4.456 3.960 -0.000 0.000 0.278 236 G HA3 0.496 4.456 3.960 -0.000 0.000 0.278 236 G C 0.334 175.260 174.900 0.044 0.000 1.307 236 G CA -0.326 44.788 45.100 0.023 0.000 1.016 236 G HN 0.581 nan 8.290 nan 0.000 0.503 237 Q N -0.626 119.202 119.800 0.046 0.000 2.283 237 Q HA 0.311 4.651 4.340 -0.000 0.000 0.301 237 Q C 1.249 177.292 176.000 0.072 0.000 1.063 237 Q CA 1.217 57.058 55.803 0.063 0.000 0.952 237 Q CB 0.490 29.258 28.738 0.050 0.000 1.166 237 Q HN 1.163 nan 8.270 nan 0.000 0.381 238 G N 2.790 111.658 108.800 0.114 0.000 2.153 238 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.252 238 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.252 238 G C 0.177 175.211 174.900 0.224 0.000 0.994 238 G CA 0.460 45.655 45.100 0.158 0.000 0.698 238 G HN 0.759 nan 8.290 nan 0.000 0.521 239 E N -0.998 119.323 120.200 0.201 0.000 2.759 239 E HA 0.156 4.506 4.350 -0.000 0.000 0.220 239 E C 0.656 177.358 176.600 0.170 0.000 0.974 239 E CA -0.418 56.096 56.400 0.192 0.000 1.148 239 E CB 0.807 30.540 29.700 0.055 0.000 1.059 239 E HN 0.496 nan 8.360 nan 0.000 0.493 240 R N 1.254 121.821 120.500 0.112 0.000 2.445 240 R HA 0.508 4.848 4.340 -0.000 0.000 0.308 240 R C -0.351 175.698 176.300 -0.418 0.000 0.961 240 R CA -0.431 55.569 56.100 -0.166 0.000 0.862 240 R CB 1.849 32.053 30.300 -0.161 0.000 1.144 240 R HN -0.039 nan 8.270 nan 0.000 0.447 241 I N 3.605 123.843 120.570 -0.554 0.000 2.331 241 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 241 I C -0.589 175.077 176.117 -0.751 0.000 0.998 241 I CA -0.608 60.333 61.300 -0.599 0.000 1.267 241 I CB 0.634 38.424 38.000 -0.351 0.000 1.386 241 I HN 0.448 nan 8.210 nan 0.000 0.476 242 Y N 2.864 122.855 120.300 -0.514 0.000 2.598 242 Y HA 0.344 4.894 4.550 -0.000 0.000 0.340 242 Y C 0.564 176.380 175.900 -0.140 0.000 1.038 242 Y CA -0.874 57.019 58.100 -0.344 0.000 1.100 242 Y CB 1.701 39.903 38.460 -0.430 0.000 1.281 242 Y HN 0.429 nan 8.280 nan 0.000 0.488 243 S N 0.147 115.942 115.700 0.157 0.000 2.499 243 S HA 0.071 4.540 4.470 -0.000 0.000 0.275 243 S C 1.063 175.800 174.600 0.229 0.000 1.257 243 S CA -0.080 58.206 58.200 0.143 0.000 1.050 243 S CB 0.246 63.495 63.200 0.082 0.000 0.937 243 S HN 0.837 nan 8.310 nan 0.000 0.490 244 T N 3.347 118.023 114.554 0.202 0.000 2.977 244 T HA -0.045 4.305 4.350 -0.000 0.000 0.271 244 T C 1.636 176.410 174.700 0.123 0.000 1.105 244 T CA 0.698 62.897 62.100 0.165 0.000 1.116 244 T CB -0.192 68.730 68.868 0.090 0.000 0.878 244 T HN 0.562 nan 8.240 nan 0.000 0.509 245 R N 1.289 121.833 120.500 0.073 0.000 2.236 245 R HA 0.329 4.669 4.340 -0.000 0.000 0.208 245 R C 1.556 177.841 176.300 -0.024 0.000 1.036 245 R CA 0.609 56.696 56.100 -0.021 0.000 1.001 245 R CB -0.498 29.755 30.300 -0.078 0.000 0.896 245 R HN 0.603 nan 8.270 nan 0.000 0.464 246 G N -0.428 108.436 108.800 0.108 0.000 2.695 246 G HA2 0.427 4.387 3.960 -0.000 0.000 0.213 246 G HA3 0.427 4.387 3.960 -0.000 0.000 0.213 246 G C -0.224 174.841 174.900 0.276 0.000 1.406 246 G CA -0.436 44.766 45.100 0.170 0.000 1.049 246 G HN 0.226 nan 8.290 nan 0.000 0.573 247 I N -2.299 118.393 120.570 0.203 0.000 2.750 247 I HA 0.807 4.977 4.170 -0.000 0.000 0.308 247 I C 0.256 176.438 176.117 0.109 0.000 1.016 247 I CA -1.257 60.126 61.300 0.137 0.000 1.098 247 I CB 2.051 40.094 38.000 0.072 0.000 1.279 247 I HN 0.549 nan 8.210 nan 0.000 0.454 248 A N 4.837 127.704 122.820 0.078 0.000 2.351 248 A HA 0.578 4.898 4.320 -0.000 0.000 0.257 248 A C 0.286 177.864 177.584 -0.010 0.000 1.087 248 A CA -0.727 51.388 52.037 0.129 0.000 0.798 248 A CB 0.269 19.281 19.000 0.020 0.000 1.033 248 A HN 0.807 nan 8.150 nan 0.000 0.488 249 I N -1.133 119.378 120.570 -0.097 0.000 3.322 249 I HA 0.353 4.522 4.170 -0.000 0.000 0.296 249 I C 0.235 176.317 176.117 -0.059 0.000 1.101 249 I CA -0.517 60.664 61.300 -0.198 0.000 1.166 249 I CB 0.041 37.822 38.000 -0.365 0.000 1.475 249 I HN 0.457 nan 8.210 nan 0.000 0.665 250 T N 3.899 118.423 114.554 -0.050 0.000 2.834 250 T HA 0.290 4.640 4.350 -0.000 0.000 0.298 250 T C 0.003 174.712 174.700 0.014 0.000 0.966 250 T CA -0.327 61.768 62.100 -0.008 0.000 1.141 250 T CB 0.191 69.056 68.868 -0.006 0.000 0.905 250 T HN 0.205 nan 8.240 nan 0.000 0.535 251 L N 4.261 125.503 121.223 0.033 0.000 2.453 251 L HA 0.272 4.611 4.340 -0.000 0.000 0.272 251 L C 0.922 177.819 176.870 0.045 0.000 1.182 251 L CA 0.458 55.328 54.840 0.050 0.000 0.858 251 L CB 0.452 42.556 42.059 0.075 0.000 1.120 251 L HN 0.825 nan 8.230 nan 0.000 0.474 252 S N 1.398 117.121 115.700 0.039 0.000 2.607 252 S HA 0.799 5.268 4.470 -0.000 0.000 0.303 252 S C 0.529 175.132 174.600 0.005 0.000 1.086 252 S CA -0.223 57.997 58.200 0.033 0.000 0.995 252 S CB 1.760 64.987 63.200 0.045 0.000 1.084 252 S HN 0.622 nan 8.310 nan 0.000 0.507 253 A N 0.205 123.003 122.820 -0.038 0.000 1.943 253 A HA 0.272 4.591 4.320 -0.000 0.000 0.213 253 A C 1.042 178.389 177.584 -0.394 0.000 1.181 253 A CA 0.423 52.322 52.037 -0.230 0.000 0.653 253 A CB -0.660 18.135 19.000 -0.343 0.000 0.833 253 A HN 0.855 nan 8.150 nan 0.000 0.451 254 Y N -0.255 120.063 120.300 0.031 0.000 2.445 254 Y HA 0.331 4.881 4.550 -0.000 0.000 0.247 254 Y C 1.709 177.615 175.900 0.011 0.000 1.129 254 Y CA -0.745 57.368 58.100 0.022 0.000 1.251 254 Y CB -0.262 38.211 38.460 0.021 0.000 1.176 254 Y HN 0.250 nan 8.280 nan 0.000 0.522 255 G N 0.952 109.825 108.800 0.121 0.000 2.349 255 G HA2 0.266 4.226 3.960 -0.000 0.000 0.232 255 G HA3 0.266 4.226 3.960 -0.000 0.000 0.232 255 G C 0.657 175.583 174.900 0.043 0.000 1.240 255 G CA 0.526 45.670 45.100 0.073 0.000 0.870 255 G HN 0.391 nan 8.290 nan 0.000 0.528 256 G N -0.296 108.526 108.800 0.036 0.000 3.008 256 G HA2 0.886 4.846 3.960 -0.000 0.000 0.181 256 G HA3 0.886 4.846 3.960 -0.000 0.000 0.181 256 G C 0.384 175.283 174.900 -0.002 0.000 1.309 256 G CA -0.009 45.098 45.100 0.012 0.000 1.009 256 G HN 2.121 nan 8.290 nan 0.000 0.584 257 G N -1.811 106.974 108.800 -0.024 0.000 2.690 257 G HA2 0.059 4.019 3.960 -0.000 0.000 0.686 257 G HA3 0.059 4.019 3.960 -0.000 0.000 0.686 257 G C 0.567 175.398 174.900 -0.115 0.000 1.277 257 G CA 0.100 45.173 45.100 -0.045 0.000 0.799 257 G HN 1.195 nan 8.290 nan 0.000 0.613 258 I N 0.145 120.576 120.570 -0.232 0.000 2.315 258 I HA 0.026 4.196 4.170 -0.000 0.000 0.251 258 I C 1.688 177.522 176.117 -0.471 0.000 1.125 258 I CA 1.379 62.431 61.300 -0.413 0.000 1.392 258 I CB -0.305 37.315 38.000 -0.633 0.000 1.065 258 I HN 0.415 nan 8.210 nan 0.000 0.424 259 F N 1.387 121.307 119.950 -0.049 0.000 2.986 259 F HA 0.518 5.045 4.527 -0.000 0.000 0.297 259 F C 1.133 176.871 175.800 -0.103 0.000 1.210 259 F CA -0.649 57.312 58.000 -0.065 0.000 1.346 259 F CB -1.313 37.670 39.000 -0.028 0.000 1.007 259 F HN -0.076 nan 8.300 nan 0.000 0.512 260 A N 1.019 123.821 122.820 -0.030 0.000 2.592 260 A HA 0.044 4.363 4.320 -0.000 0.000 0.250 260 A C 1.367 178.863 177.584 -0.147 0.000 1.017 260 A CA 0.570 52.564 52.037 -0.071 0.000 0.794 260 A CB -0.337 18.609 19.000 -0.089 0.000 0.917 260 A HN 0.821 nan 8.150 nan 0.000 0.515 261 K N -0.264 120.096 120.400 -0.066 0.000 3.606 261 K HA -0.267 4.053 4.320 -0.000 0.000 0.279 261 K C 1.151 177.724 176.600 -0.046 0.000 1.137 261 K CA 2.296 58.545 56.287 -0.063 0.000 1.058 261 K CB -1.969 30.474 32.500 -0.096 0.000 1.343 261 K HN 1.181 nan 8.250 nan 0.000 0.462 262 T N -2.837 111.683 114.554 -0.057 0.000 2.964 262 T HA 0.408 4.757 4.350 -0.000 0.000 0.249 262 T C 0.803 175.604 174.700 0.169 0.000 1.000 262 T CA 0.910 63.033 62.100 0.038 0.000 0.992 262 T CB 1.064 69.930 68.868 -0.004 0.000 1.087 262 T HN 1.011 nan 8.240 nan 0.000 0.489 263 G N 0.081 108.969 108.800 0.146 0.000 2.705 263 G HA2 0.335 4.294 3.960 -0.000 0.000 0.686 263 G HA3 0.335 4.294 3.960 -0.000 0.000 0.686 263 G C -0.032 174.772 174.900 -0.160 0.000 1.285 263 G CA -0.527 44.623 45.100 0.082 0.000 0.800 263 G HN 0.944 nan 8.290 nan 0.000 0.611 264 G N -0.285 108.073 108.800 -0.736 0.000 2.420 264 G HA2 0.695 4.654 3.960 -0.000 0.000 0.284 264 G HA3 0.695 4.654 3.960 -0.000 0.000 0.284 264 G C -0.812 173.514 174.900 -0.956 0.000 1.177 264 G CA -0.368 43.800 45.100 -1.554 0.000 0.841 264 G HN 0.826 nan 8.290 nan 0.000 0.527 265 Y N -0.126 119.918 120.300 -0.427 0.000 2.553 265 Y HA 0.412 4.962 4.550 -0.000 0.000 0.347 265 Y C -0.198 175.621 175.900 -0.136 0.000 1.019 265 Y CA -1.125 56.872 58.100 -0.171 0.000 1.032 265 Y CB 2.446 40.858 38.460 -0.079 0.000 1.284 265 Y HN 0.361 nan 8.280 nan 0.000 0.466 266 L N 4.093 125.357 121.223 0.069 0.000 2.264 266 L HA 0.591 4.930 4.340 -0.000 0.000 0.287 266 L C -1.527 175.379 176.870 0.061 0.000 1.039 266 L CA -0.565 54.295 54.840 0.034 0.000 0.829 266 L CB 0.236 42.297 42.059 0.003 0.000 1.211 266 L HN 0.491 nan 8.230 nan 0.000 0.427 267 V N 5.100 125.046 119.914 0.054 0.000 2.376 267 V HA 0.333 4.452 4.120 -0.000 0.000 0.287 267 V C 0.359 176.474 176.094 0.036 0.000 1.015 267 V CA -0.815 61.512 62.300 0.046 0.000 0.834 267 V CB 1.188 33.039 31.823 0.047 0.000 1.001 267 V HN 0.932 nan 8.190 nan 0.000 0.428 268 N N 4.177 122.893 118.700 0.028 0.000 2.714 268 N HA -0.234 4.506 4.740 -0.000 0.000 0.253 268 N C 1.195 176.718 175.510 0.023 0.000 1.024 268 N CA 0.628 53.691 53.050 0.023 0.000 0.726 268 N CB -0.796 37.705 38.487 0.023 0.000 0.908 268 N HN 1.382 nan 8.380 nan 0.000 0.542 269 G N -1.183 107.629 108.800 0.020 0.000 2.267 269 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.257 269 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.257 269 G C 0.148 175.064 174.900 0.026 0.000 0.998 269 G CA 1.031 46.142 45.100 0.019 0.000 0.620 269 G HN 0.486 nan 8.290 nan 0.000 0.529 270 K N 0.336 120.757 120.400 0.034 0.000 2.118 270 K HA 0.622 4.942 4.320 -0.000 0.000 0.254 270 K C -0.395 176.236 176.600 0.052 0.000 0.961 270 K CA -0.232 56.083 56.287 0.047 0.000 0.876 270 K CB 1.664 34.197 32.500 0.054 0.000 1.077 270 K HN 0.020 nan 8.250 nan 0.000 0.440 271 T N 2.408 117.004 114.554 0.070 0.000 2.758 271 T HA 0.394 4.744 4.350 -0.000 0.000 0.285 271 T C -1.028 173.760 174.700 0.147 0.000 0.981 271 T CA -0.624 61.520 62.100 0.073 0.000 0.965 271 T CB 0.157 69.087 68.868 0.104 0.000 0.927 271 T HN 0.707 nan 8.240 nan 0.000 0.448 272 R N 2.417 122.972 120.500 0.090 0.000 2.752 272 R HA 0.609 4.949 4.340 -0.000 0.000 0.271 272 R C -1.075 175.295 176.300 0.118 0.000 1.026 272 R CA -1.262 54.954 56.100 0.193 0.000 0.901 272 R CB 1.353 31.737 30.300 0.140 0.000 1.243 272 R HN 0.494 nan 8.270 nan 0.000 0.463 273 K N 1.382 121.944 120.400 0.270 0.000 2.109 273 K HA 0.397 4.717 4.320 -0.000 0.000 0.243 273 K C -0.561 176.132 176.600 0.154 0.000 1.006 273 K CA -0.826 55.606 56.287 0.241 0.000 0.917 273 K CB 1.030 33.699 32.500 0.282 0.000 1.081 273 K HN 0.443 nan 8.250 nan 0.000 0.468 274 L N 1.313 122.616 121.223 0.132 0.000 2.453 274 L HA 0.187 4.527 4.340 -0.000 0.000 0.261 274 L C 0.485 177.500 176.870 0.243 0.000 1.179 274 L CA -0.627 54.278 54.840 0.109 0.000 0.813 274 L CB 0.383 42.456 42.059 0.024 0.000 1.110 274 L HN 0.728 nan 8.230 nan 0.000 0.466 275 H N 2.053 121.190 119.070 0.111 0.000 2.511 275 H HA 0.175 4.730 4.556 -0.001 0.000 0.346 275 H C -1.936 173.419 175.328 0.045 0.000 1.128 275 H CA -1.351 54.762 56.048 0.108 0.000 1.342 275 H CB 1.584 31.382 29.762 0.060 0.000 1.470 275 H HN 0.234 nan 8.280 nan 0.000 0.546 276 P HA -0.211 nan 4.420 nan 0.000 0.216 276 P C 1.282 178.480 177.300 -0.171 0.000 1.154 276 P CA 1.664 64.537 63.100 -0.379 0.000 0.865 276 P CB 0.191 31.577 31.700 -0.523 0.000 0.789 277 R N 0.373 120.998 120.500 0.208 0.000 2.092 277 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 277 R C 2.055 178.326 176.300 -0.049 0.000 1.119 277 R CA 1.569 57.732 56.100 0.105 0.000 0.970 277 R CB -0.768 29.645 30.300 0.188 0.000 0.864 277 R HN 0.195 nan 8.270 nan 0.000 0.440 278 E N -0.582 119.633 120.200 0.025 0.000 2.106 278 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 278 E C 2.125 178.627 176.600 -0.164 0.000 0.984 278 E CA 1.340 57.705 56.400 -0.059 0.000 0.806 278 E CB -0.150 29.541 29.700 -0.015 0.000 0.750 278 E HN 0.401 nan 8.360 nan 0.000 0.458 279 C N 1.002 120.166 119.300 -0.227 0.000 2.413 279 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 279 C C 2.960 177.578 174.990 -0.620 0.000 1.228 279 C CA 0.858 59.665 59.018 -0.352 0.000 1.731 279 C CB -1.109 26.431 27.740 -0.333 0.000 2.042 279 C HN 0.541 nan 8.230 nan 0.000 0.468 280 A N 0.870 123.052 122.820 -1.062 0.000 1.896 280 A HA -0.293 4.026 4.320 -0.000 0.000 0.220 280 A C 2.195 179.645 177.584 -0.224 0.000 1.206 280 A CA 2.214 53.705 52.037 -0.910 0.000 0.647 280 A CB -0.683 17.999 19.000 -0.530 0.000 0.828 280 A HN 0.703 nan 8.150 nan 0.000 0.455 281 R N -1.166 119.240 120.500 -0.158 0.000 2.096 281 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 281 R C 1.941 178.208 176.300 -0.055 0.000 1.127 281 R CA 1.312 57.377 56.100 -0.058 0.000 0.968 281 R CB -0.540 29.725 30.300 -0.058 0.000 0.861 281 R HN 0.387 nan 8.270 nan 0.000 0.440 282 V N 0.786 120.638 119.914 -0.102 0.000 2.759 282 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 282 V C 1.799 177.883 176.094 -0.018 0.000 1.080 282 V CA 1.269 63.524 62.300 -0.074 0.000 1.101 282 V CB -0.137 31.625 31.823 -0.103 0.000 0.698 282 V HN 0.318 nan 8.190 nan 0.000 0.477 283 M N -0.848 118.760 119.600 0.013 0.000 2.428 283 M HA 0.321 4.801 4.480 -0.000 0.000 0.239 283 M C 1.612 178.023 176.300 0.184 0.000 1.121 283 M CA 0.865 56.256 55.300 0.152 0.000 1.019 283 M CB -0.219 32.559 32.600 0.296 0.000 1.485 283 M HN 0.450 nan 8.290 nan 0.000 0.484 284 G N 0.502 109.362 108.800 0.100 0.000 2.143 284 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.249 284 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.249 284 G C -0.295 174.608 174.900 0.005 0.000 0.981 284 G CA -0.167 44.950 45.100 0.030 0.000 0.665 284 G HN 0.422 nan 8.290 nan 0.000 0.528 285 Y N 1.640 121.922 120.300 -0.029 0.000 2.309 285 Y HA 0.442 4.992 4.550 -0.000 0.000 0.327 285 Y C -1.196 174.720 175.900 0.026 0.000 1.172 285 Y CA -1.739 56.357 58.100 -0.006 0.000 1.280 285 Y CB 0.893 39.349 38.460 -0.005 0.000 1.234 285 Y HN 0.045 nan 8.280 nan 0.000 0.512 286 P HA 0.007 nan 4.420 nan 0.000 0.276 286 P C -0.259 177.152 177.300 0.184 0.000 1.230 286 P CA -0.168 63.015 63.100 0.138 0.000 0.776 286 P CB 1.193 32.963 31.700 0.116 0.000 0.888 287 D N 1.347 121.818 120.400 0.118 0.000 2.315 287 D HA -0.135 4.505 4.640 -0.000 0.000 0.211 287 D C 1.697 178.069 176.300 0.120 0.000 0.977 287 D CA 1.540 55.605 54.000 0.109 0.000 0.894 287 D CB -0.341 40.494 40.800 0.057 0.000 0.910 287 D HN 0.463 nan 8.370 nan 0.000 0.490 288 S N -0.725 115.044 115.700 0.114 0.000 2.555 288 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 288 S C 0.670 175.321 174.600 0.086 0.000 0.978 288 S CA -0.364 57.882 58.200 0.076 0.000 0.934 288 S CB -0.518 62.713 63.200 0.052 0.000 0.766 288 S HN 0.232 nan 8.310 nan 0.000 0.533 289 Y N 3.422 123.764 120.300 0.070 0.000 2.359 289 Y HA 0.380 4.930 4.550 -0.001 0.000 0.334 289 Y C -0.019 175.916 175.900 0.057 0.000 1.058 289 Y CA -0.965 57.182 58.100 0.078 0.000 1.244 289 Y CB 0.564 39.169 38.460 0.241 0.000 1.187 289 Y HN 0.055 nan 8.280 nan 0.000 0.510 290 K N 6.696 126.829 120.400 -0.445 0.000 2.316 290 K HA 0.373 4.692 4.320 -0.000 0.000 0.289 290 K C -0.486 176.072 176.600 -0.070 0.000 1.070 290 K CA -0.710 55.447 56.287 -0.218 0.000 0.928 290 K CB 0.684 33.011 32.500 -0.289 0.000 1.039 290 K HN 0.550 nan 8.250 nan 0.000 0.480 291 V N 0.114 120.120 119.914 0.155 0.000 3.003 291 V HA 0.119 4.239 4.120 -0.000 0.000 0.305 291 V C 0.611 176.749 176.094 0.073 0.000 1.078 291 V CA -0.726 61.702 62.300 0.214 0.000 1.083 291 V CB 0.918 32.907 31.823 0.276 0.000 1.039 291 V HN 0.744 nan 8.190 nan 0.000 0.481 292 H N 5.203 124.270 119.070 -0.005 0.000 2.871 292 H HA 0.186 4.741 4.556 -0.000 0.000 0.355 292 H C -1.546 173.759 175.328 -0.038 0.000 1.092 292 H CA -0.710 55.322 56.048 -0.026 0.000 1.420 292 H CB 1.861 31.595 29.762 -0.046 0.000 1.400 292 H HN 0.614 nan 8.280 nan 0.000 0.604 293 P HA -0.114 nan 4.420 nan 0.000 0.222 293 P C 0.430 177.776 177.300 0.075 0.000 1.147 293 P CA 0.622 63.693 63.100 -0.047 0.000 0.790 293 P CB 0.340 31.970 31.700 -0.117 0.000 0.780 294 S N 0.228 116.088 115.700 0.267 0.000 2.411 294 S HA 0.234 4.703 4.470 -0.000 0.000 0.294 294 S C 1.443 176.018 174.600 -0.042 0.000 1.115 294 S CA -0.229 58.014 58.200 0.073 0.000 1.071 294 S CB 0.112 63.279 63.200 -0.055 0.000 0.967 294 S HN 0.178 nan 8.310 nan 0.000 0.488 295 T N 2.673 117.178 114.554 -0.082 0.000 2.759 295 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 295 T C 1.983 176.597 174.700 -0.143 0.000 1.042 295 T CA 1.780 63.749 62.100 -0.217 0.000 1.140 295 T CB -0.702 68.063 68.868 -0.172 0.000 0.864 295 T HN 0.550 nan 8.240 nan 0.000 0.455 296 S N 0.463 116.156 115.700 -0.011 0.000 2.356 296 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 296 S C 2.326 176.892 174.600 -0.057 0.000 1.032 296 S CA 0.975 59.208 58.200 0.055 0.000 1.005 296 S CB -0.469 62.725 63.200 -0.010 0.000 0.867 296 S HN 0.431 nan 8.310 nan 0.000 0.449 297 Q N 0.938 120.597 119.800 -0.236 0.000 2.046 297 Q HA 0.074 4.413 4.340 -0.000 0.000 0.200 297 Q C 2.570 178.434 176.000 -0.228 0.000 0.975 297 Q CA 1.487 57.070 55.803 -0.366 0.000 0.836 297 Q CB -1.167 27.094 28.738 -0.794 0.000 0.896 297 Q HN 0.618 nan 8.270 nan 0.000 0.428 298 A N 0.376 123.091 122.820 -0.175 0.000 1.903 298 A HA -0.246 4.073 4.320 -0.000 0.000 0.219 298 A C 1.970 179.550 177.584 -0.006 0.000 1.191 298 A CA 1.774 53.745 52.037 -0.110 0.000 0.638 298 A CB -1.052 17.878 19.000 -0.118 0.000 0.823 298 A HN 0.348 nan 8.150 nan 0.000 0.451 299 Y N -0.027 120.291 120.300 0.030 0.000 2.165 299 Y HA -0.203 4.346 4.550 -0.000 0.000 0.286 299 Y C 2.436 178.332 175.900 -0.007 0.000 1.155 299 Y CA 1.689 59.820 58.100 0.051 0.000 1.164 299 Y CB -0.464 37.996 38.460 0.000 0.000 0.978 299 Y HN 0.402 nan 8.280 nan 0.000 0.513 300 K N 0.364 120.801 120.400 0.061 0.000 2.032 300 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 300 K C 1.934 178.471 176.600 -0.105 0.000 1.048 300 K CA 1.938 58.164 56.287 -0.101 0.000 0.927 300 K CB -0.164 32.213 32.500 -0.205 0.000 0.712 300 K HN 0.424 nan 8.250 nan 0.000 0.441 301 Q N -0.579 119.146 119.800 -0.126 0.000 2.050 301 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 301 Q C 2.038 177.915 176.000 -0.206 0.000 0.980 301 Q CA 1.834 57.523 55.803 -0.189 0.000 0.840 301 Q CB -0.163 28.397 28.738 -0.296 0.000 0.898 301 Q HN 0.270 nan 8.270 nan 0.000 0.424 302 F N 0.179 120.078 119.950 -0.085 0.000 2.259 302 F HA -0.021 4.506 4.527 -0.001 0.000 0.298 302 F C 2.276 178.056 175.800 -0.033 0.000 1.088 302 F CA 1.116 59.051 58.000 -0.107 0.000 1.358 302 F CB -0.848 38.081 39.000 -0.119 0.000 1.040 302 F HN 0.124 nan 8.300 nan 0.000 0.505 303 G N 0.596 109.486 108.800 0.150 0.000 2.446 303 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 303 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 303 G C 1.160 176.087 174.900 0.045 0.000 1.168 303 G CA 1.180 46.328 45.100 0.079 0.000 0.771 303 G HN 0.461 nan 8.290 nan 0.000 0.551 304 N N -0.380 118.329 118.700 0.015 0.000 2.279 304 N HA 0.217 4.957 4.740 -0.000 0.000 0.226 304 N C 0.628 176.172 175.510 0.056 0.000 1.126 304 N CA 0.254 53.319 53.050 0.026 0.000 0.846 304 N CB 0.451 38.947 38.487 0.015 0.000 1.050 304 N HN 0.219 nan 8.380 nan 0.000 0.502 305 S N -0.736 115.014 115.700 0.083 0.000 2.481 305 S HA 0.566 5.036 4.470 -0.000 0.000 0.267 305 S C -0.277 174.409 174.600 0.143 0.000 1.174 305 S CA -0.425 57.855 58.200 0.134 0.000 1.027 305 S CB 0.465 63.760 63.200 0.158 0.000 1.117 305 S HN 0.065 nan 8.310 nan 0.000 0.495 306 V N 0.481 120.502 119.914 0.178 0.000 3.078 306 V HA 0.620 4.739 4.120 -0.000 0.000 0.311 306 V C -1.223 174.928 176.094 0.095 0.000 1.138 306 V CA -0.737 61.617 62.300 0.090 0.000 1.007 306 V CB 2.072 33.867 31.823 -0.046 0.000 1.045 306 V HN 0.608 nan 8.190 nan 0.000 0.432 307 V N 7.494 127.440 119.914 0.054 0.000 2.370 307 V HA 0.151 4.271 4.120 -0.000 0.000 0.257 307 V C 1.586 177.623 176.094 -0.095 0.000 1.064 307 V CA -0.191 62.123 62.300 0.024 0.000 0.975 307 V CB 0.383 32.236 31.823 0.050 0.000 1.067 307 V HN 0.777 nan 8.190 nan 0.000 0.485 308 I N 4.267 124.732 120.570 -0.175 0.000 2.103 308 I HA -0.317 3.852 4.170 -0.000 0.000 0.241 308 I C 2.174 178.144 176.117 -0.246 0.000 1.036 308 I CA 2.021 63.156 61.300 -0.274 0.000 1.300 308 I CB -1.403 36.382 38.000 -0.358 0.000 1.010 308 I HN 0.613 nan 8.210 nan 0.000 0.406 309 N N 0.971 119.551 118.700 -0.200 0.000 2.060 309 N HA -0.168 4.572 4.740 -0.000 0.000 0.195 309 N C 1.887 177.198 175.510 -0.331 0.000 1.028 309 N CA 1.537 54.426 53.050 -0.269 0.000 0.861 309 N CB -0.941 37.510 38.487 -0.060 0.000 1.029 309 N HN 0.263 nan 8.380 nan 0.000 0.428 310 V N 0.460 120.278 119.914 -0.160 0.000 2.295 310 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 310 V C 2.175 178.091 176.094 -0.297 0.000 1.049 310 V CA 1.210 63.369 62.300 -0.236 0.000 1.024 310 V CB -0.588 31.067 31.823 -0.279 0.000 0.648 310 V HN 0.216 nan 8.190 nan 0.000 0.447 311 L N -0.397 120.663 121.223 -0.271 0.000 2.191 311 L HA -0.184 4.155 4.340 -0.000 0.000 0.212 311 L C 2.458 179.258 176.870 -0.117 0.000 1.103 311 L CA 1.755 56.471 54.840 -0.207 0.000 0.769 311 L CB -0.822 40.996 42.059 -0.403 0.000 0.908 311 L HN 0.413 nan 8.230 nan 0.000 0.438 312 Q N -2.307 117.350 119.800 -0.237 0.000 2.020 312 Q HA -0.189 4.151 4.340 -0.000 0.000 0.198 312 Q C 2.180 178.102 176.000 -0.131 0.000 0.974 312 Q CA 1.511 57.178 55.803 -0.227 0.000 0.829 312 Q CB -0.261 28.245 28.738 -0.387 0.000 0.894 312 Q HN 0.400 nan 8.270 nan 0.000 0.433 313 Y N 0.687 120.989 120.300 0.003 0.000 2.207 313 Y HA -0.218 4.331 4.550 -0.001 0.000 0.287 313 Y C 2.017 177.933 175.900 0.028 0.000 1.156 313 Y CA 0.809 58.922 58.100 0.022 0.000 1.182 313 Y CB -0.438 38.031 38.460 0.016 0.000 0.979 313 Y HN 0.123 nan 8.280 nan 0.000 0.521 314 I N -0.701 119.924 120.570 0.091 0.000 2.193 314 I HA -0.277 3.892 4.170 -0.000 0.000 0.240 314 I C 2.599 178.725 176.117 0.014 0.000 1.084 314 I CA 1.103 62.426 61.300 0.038 0.000 1.365 314 I CB -0.685 37.306 38.000 -0.016 0.000 1.064 314 I HN 0.149 nan 8.210 nan 0.000 0.410 315 A N 0.253 123.093 122.820 0.032 0.000 1.917 315 A HA -0.318 4.001 4.320 -0.000 0.000 0.219 315 A C 2.323 179.936 177.584 0.047 0.000 1.182 315 A CA 1.875 53.924 52.037 0.020 0.000 0.633 315 A CB -1.235 17.801 19.000 0.060 0.000 0.819 315 A HN 0.565 nan 8.150 nan 0.000 0.448 316 Y N 1.088 121.394 120.300 0.009 0.000 2.181 316 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 316 Y C 2.073 178.000 175.900 0.045 0.000 1.146 316 Y CA 2.212 60.331 58.100 0.031 0.000 1.164 316 Y CB -0.207 38.287 38.460 0.057 0.000 0.982 316 Y HN 0.356 nan 8.280 nan 0.000 0.515 317 N N 0.344 119.207 118.700 0.273 0.000 2.396 317 N HA -0.104 4.635 4.740 -0.000 0.000 0.180 317 N C 1.726 177.349 175.510 0.188 0.000 1.028 317 N CA 1.399 54.568 53.050 0.199 0.000 0.893 317 N CB -0.236 38.323 38.487 0.121 0.000 0.967 317 N HN 0.459 nan 8.380 nan 0.000 0.440 318 I N -0.133 120.524 120.570 0.144 0.000 2.202 318 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 318 I C 2.330 178.496 176.117 0.083 0.000 1.091 318 I CA 1.162 62.540 61.300 0.130 0.000 1.368 318 I CB -0.645 37.304 38.000 -0.085 0.000 1.058 318 I HN 0.155 nan 8.210 nan 0.000 0.410 319 G N 0.339 109.114 108.800 -0.041 0.000 2.421 319 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.216 319 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.216 319 G C 1.737 176.574 174.900 -0.105 0.000 1.171 319 G CA 1.000 46.042 45.100 -0.097 0.000 0.775 319 G HN 0.359 nan 8.290 nan 0.000 0.543 320 S N 1.074 116.675 115.700 -0.166 0.000 2.369 320 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 320 S C 2.725 177.320 174.600 -0.009 0.000 1.043 320 S CA 1.761 59.904 58.200 -0.095 0.000 1.074 320 S CB -0.586 62.585 63.200 -0.050 0.000 0.962 320 S HN 0.406 nan 8.310 nan 0.000 0.433 321 S N 1.679 117.376 115.700 -0.005 0.000 2.365 321 S HA -0.050 4.419 4.470 -0.000 0.000 0.225 321 S C 1.850 176.415 174.600 -0.057 0.000 1.039 321 S CA 1.126 59.297 58.200 -0.049 0.000 1.033 321 S CB -0.569 62.534 63.200 -0.163 0.000 0.887 321 S HN 0.323 nan 8.310 nan 0.000 0.447 322 L N 1.580 122.780 121.223 -0.039 0.000 2.079 322 L HA -0.137 4.202 4.340 -0.000 0.000 0.210 322 L C 1.985 178.845 176.870 -0.017 0.000 1.081 322 L CA 1.002 55.832 54.840 -0.017 0.000 0.752 322 L CB -0.485 41.602 42.059 0.046 0.000 0.896 322 L HN 0.321 nan 8.230 nan 0.000 0.433 323 N N -0.516 118.184 118.700 -0.001 0.000 2.416 323 N HA -0.086 4.653 4.740 -0.000 0.000 0.177 323 N C 0.436 175.965 175.510 0.030 0.000 1.036 323 N CA 0.295 53.345 53.050 -0.001 0.000 0.901 323 N CB 0.041 38.524 38.487 -0.007 0.000 0.976 323 N HN 0.094 nan 8.380 nan 0.000 0.444 324 F N 3.145 123.045 119.950 -0.083 0.000 2.600 324 F HA 0.123 4.650 4.527 -0.000 0.000 0.345 324 F C -0.081 175.666 175.800 -0.089 0.000 1.271 324 F CA -0.377 57.578 58.000 -0.076 0.000 1.138 324 F CB -0.268 38.689 39.000 -0.072 0.000 1.449 324 F HN -0.274 nan 8.300 nan 0.000 0.645 325 K N 7.443 127.545 120.400 -0.496 0.000 2.679 325 K HA 0.277 4.596 4.320 -0.000 0.000 0.188 325 K C -2.225 174.031 176.600 -0.575 0.000 1.055 325 K CA -1.532 54.451 56.287 -0.507 0.000 1.006 325 K CB 0.539 32.850 32.500 -0.316 0.000 1.317 325 K HN 0.381 nan 8.250 nan 0.000 0.584 326 P HA 0.045 nan 4.420 nan 0.000 0.275 326 P C -0.442 176.666 177.300 -0.320 0.000 1.270 326 P CA -0.162 62.675 63.100 -0.437 0.000 0.791 326 P CB 0.592 32.053 31.700 -0.399 0.000 1.089 327 Y N 0.000 120.217 120.300 -0.139 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.045 58.100 -0.091 0.000 1.940 327 Y CB 0.000 38.422 38.460 -0.063 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758