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 2ggk_1_A DATA FIRST_RESID 3 DATA SEQUENCE RQMILAVGQQ GPIARAETRE QVVGRLLDML TNAASRGVNF IVFPELALTT DATA SEQUENCE FFPRWHFTDE AELDSFYETE MPGPVVRPLF ETAAELGIGF NLGYAELVVE DATA SEQUENCE GGVKRRFNTS ILVDKSGKIV GKYRKIHLPG HKEYEAYRPF QHLEKRYFEP DATA SEQUENCE GDLGFPVYDV DAAKMGMFIC NDRRWPETWR VMGLKGAEII CGGYNTPTHN DATA SEQUENCE PPVPQHDHLT SFHHLLSMQA GSYQNGAWSA AAGKVGMEEG CMLLGHSCIV DATA SEQUENCE APTGEIVALT TTLEDEVITA ALDLDRCREL REHIFNFKAH RQPQHYGLIC DATA SEQUENCE EF 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.274 176.300 -0.044 0.000 0.893 3 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 3 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 4 Q N 1.732 121.503 119.800 -0.048 0.000 2.312 4 Q HA 0.705 5.097 4.340 0.085 0.000 0.263 4 Q C 0.024 175.974 176.000 -0.084 0.000 0.995 4 Q CA -0.301 55.458 55.803 -0.073 0.000 0.853 4 Q CB 2.825 31.536 28.738 -0.045 0.000 1.300 4 Q HN 0.109 nan 8.270 nan 0.000 0.448 5 M N -0.193 119.329 119.600 -0.129 0.000 2.721 5 M HA 0.585 5.116 4.480 0.085 0.000 0.271 5 M C -1.735 174.490 176.300 -0.126 0.000 1.259 5 M CA -1.085 54.152 55.300 -0.105 0.000 0.835 5 M CB 1.789 34.328 32.600 -0.101 0.000 1.689 5 M HN 0.332 nan 8.290 nan 0.000 0.470 6 I N 2.868 123.394 120.570 -0.073 0.000 2.362 6 I HA 0.485 4.706 4.170 0.085 0.000 0.289 6 I C -1.134 174.963 176.117 -0.034 0.000 0.994 6 I CA -0.564 60.699 61.300 -0.062 0.000 1.158 6 I CB 1.444 39.425 38.000 -0.030 0.000 1.315 6 I HN 0.685 nan 8.210 nan 0.000 0.451 7 L N 6.586 127.781 121.223 -0.046 0.000 2.317 7 L HA 0.856 5.247 4.340 0.085 0.000 0.281 7 L C -0.255 176.635 176.870 0.033 0.000 1.024 7 L CA -0.017 54.833 54.840 0.016 0.000 0.810 7 L CB 1.598 43.643 42.059 -0.022 0.000 1.240 7 L HN 0.708 nan 8.230 nan 0.000 0.427 8 A N 4.239 127.084 122.820 0.042 0.000 2.354 8 A HA 0.857 5.228 4.320 0.085 0.000 0.321 8 A C -1.396 176.184 177.584 -0.007 0.000 1.125 8 A CA -0.606 51.433 52.037 0.003 0.000 0.799 8 A CB 1.774 20.749 19.000 -0.042 0.000 1.293 8 A HN 0.517 nan 8.150 nan 0.000 0.452 9 V N 0.371 120.290 119.914 0.008 0.000 2.555 9 V HA 0.665 4.836 4.120 0.085 0.000 0.302 9 V C 0.608 176.701 176.094 -0.002 0.000 1.038 9 V CA -0.009 62.297 62.300 0.011 0.000 0.887 9 V CB 2.043 33.924 31.823 0.097 0.000 0.991 9 V HN 1.216 nan 8.190 nan 0.000 0.434 10 G N 3.500 112.286 108.800 -0.023 0.000 2.873 10 G HA2 0.438 4.449 3.960 0.085 0.000 0.340 10 G HA3 0.438 4.449 3.960 0.085 0.000 0.340 10 G C -0.391 174.637 174.900 0.213 0.000 1.171 10 G CA -0.315 44.871 45.100 0.142 0.000 1.113 10 G HN 0.665 nan 8.290 nan 0.000 0.471 11 Q N 1.743 121.620 119.800 0.128 0.000 2.293 11 Q HA 0.326 4.717 4.340 0.085 0.000 0.251 11 Q C -0.414 175.629 176.000 0.070 0.000 0.930 11 Q CA -0.150 55.702 55.803 0.082 0.000 0.893 11 Q CB 1.026 29.805 28.738 0.069 0.000 1.215 11 Q HN 0.510 nan 8.270 nan 0.000 0.425 12 Q N 1.637 121.454 119.800 0.029 0.000 2.312 12 Q HA 0.482 4.874 4.340 0.085 0.000 0.263 12 Q C -0.209 175.790 176.000 -0.003 0.000 0.995 12 Q CA -0.638 55.174 55.803 0.015 0.000 0.853 12 Q CB 2.029 30.771 28.738 0.006 0.000 1.300 12 Q HN 0.892 nan 8.270 nan 0.000 0.448 13 G N 2.263 111.066 108.800 0.006 0.000 2.570 13 G HA2 0.307 4.318 3.960 0.085 0.000 0.276 13 G HA3 0.307 4.318 3.960 0.085 0.000 0.276 13 G C -2.345 172.556 174.900 0.001 0.000 1.346 13 G CA -0.839 44.262 45.100 0.002 0.000 1.034 13 G HN 0.368 nan 8.290 nan 0.000 0.512 14 P HA 0.190 nan 4.420 nan 0.000 0.270 14 P C -0.603 176.721 177.300 0.040 0.000 1.223 14 P CA 0.220 63.330 63.100 0.016 0.000 0.785 14 P CB 0.925 32.635 31.700 0.016 0.000 0.923 15 I N 0.813 121.423 120.570 0.067 0.000 2.410 15 I HA 0.367 4.589 4.170 0.085 0.000 0.286 15 I C 0.629 176.831 176.117 0.141 0.000 1.009 15 I CA -0.974 60.384 61.300 0.096 0.000 1.111 15 I CB 1.626 39.693 38.000 0.111 0.000 1.262 15 I HN 0.328 nan 8.210 nan 0.000 0.443 16 A N 5.806 128.707 122.820 0.134 0.000 2.386 16 A HA 0.241 4.612 4.320 0.085 0.000 0.246 16 A C 1.447 179.169 177.584 0.231 0.000 1.089 16 A CA -0.036 52.103 52.037 0.170 0.000 0.790 16 A CB 0.276 19.350 19.000 0.123 0.000 1.042 16 A HN 0.902 nan 8.150 nan 0.000 0.497 17 R N 0.243 120.910 120.500 0.278 0.000 2.127 17 R HA -0.166 4.226 4.340 0.085 0.000 0.238 17 R C 1.575 178.002 176.300 0.211 0.000 1.134 17 R CA 1.862 58.146 56.100 0.307 0.000 0.975 17 R CB -0.206 30.204 30.300 0.183 0.000 0.865 17 R HN 0.777 nan 8.270 nan 0.000 0.447 18 A N -0.369 122.532 122.820 0.136 0.000 2.348 18 A HA 0.085 4.457 4.320 0.085 0.000 0.224 18 A C 0.262 177.888 177.584 0.071 0.000 1.227 18 A CA -0.396 51.691 52.037 0.083 0.000 0.885 18 A CB 0.085 19.117 19.000 0.053 0.000 0.933 18 A HN 0.358 nan 8.150 nan 0.000 0.506 19 E N 1.377 121.631 120.200 0.091 0.000 2.373 19 E HA 0.292 4.693 4.350 0.085 0.000 0.267 19 E C 0.198 176.835 176.600 0.062 0.000 1.032 19 E CA 0.133 56.574 56.400 0.068 0.000 0.889 19 E CB 0.613 30.357 29.700 0.074 0.000 0.984 19 E HN 0.396 nan 8.360 nan 0.000 0.425 20 T N 1.371 115.945 114.554 0.034 0.000 2.934 20 T HA 0.306 4.707 4.350 0.085 0.000 0.283 20 T C 0.997 175.706 174.700 0.015 0.000 1.005 20 T CA -0.665 61.446 62.100 0.018 0.000 1.041 20 T CB 1.441 70.309 68.868 0.000 0.000 1.042 20 T HN 0.579 nan 8.240 nan 0.000 0.505 21 R N 0.181 120.685 120.500 0.007 0.000 2.127 21 R HA -0.103 4.288 4.340 0.085 0.000 0.238 21 R C 2.419 178.710 176.300 -0.014 0.000 1.134 21 R CA 1.585 57.686 56.100 0.003 0.000 0.975 21 R CB -0.152 30.145 30.300 -0.004 0.000 0.865 21 R HN 0.837 nan 8.270 nan 0.000 0.447 22 E N 0.904 121.094 120.200 -0.017 0.000 2.152 22 E HA -0.198 4.203 4.350 0.085 0.000 0.192 22 E C 1.594 178.178 176.600 -0.026 0.000 0.983 22 E CA 1.140 57.526 56.400 -0.024 0.000 0.818 22 E CB 0.190 29.877 29.700 -0.022 0.000 0.758 22 E HN 0.448 nan 8.360 nan 0.000 0.467 23 Q N 0.155 119.945 119.800 -0.016 0.000 2.046 23 Q HA -0.097 4.294 4.340 0.085 0.000 0.200 23 Q C 2.427 178.411 176.000 -0.026 0.000 0.975 23 Q CA 1.615 57.409 55.803 -0.015 0.000 0.836 23 Q CB 0.052 28.789 28.738 -0.001 0.000 0.896 23 Q HN 0.160 nan 8.270 nan 0.000 0.428 24 V N 0.413 120.314 119.914 -0.022 0.000 2.407 24 V HA -0.220 3.951 4.120 0.085 0.000 0.248 24 V C 2.213 178.254 176.094 -0.089 0.000 1.055 24 V CA 1.359 63.636 62.300 -0.038 0.000 1.049 24 V CB -0.394 31.422 31.823 -0.012 0.000 0.662 24 V HN 0.193 nan 8.190 nan 0.000 0.455 25 V N 0.856 120.720 119.914 -0.084 0.000 2.490 25 V HA -0.162 4.009 4.120 0.085 0.000 0.250 25 V C 2.576 178.597 176.094 -0.122 0.000 1.061 25 V CA 1.986 64.213 62.300 -0.121 0.000 1.064 25 V CB -1.289 30.484 31.823 -0.084 0.000 0.670 25 V HN 0.616 nan 8.190 nan 0.000 0.461 26 G N 0.034 108.785 108.800 -0.081 0.000 2.459 26 G HA2 -0.261 3.750 3.960 0.085 0.000 0.217 26 G HA3 -0.261 3.750 3.960 0.085 0.000 0.217 26 G C 1.717 176.572 174.900 -0.075 0.000 1.183 26 G CA 0.836 45.897 45.100 -0.066 0.000 0.776 26 G HN 0.426 nan 8.290 nan 0.000 0.552 27 R N -0.129 120.326 120.500 -0.074 0.000 2.096 27 R HA 0.001 4.392 4.340 0.085 0.000 0.240 27 R C 2.666 178.897 176.300 -0.115 0.000 1.139 27 R CA 1.208 57.265 56.100 -0.073 0.000 0.952 27 R CB -0.553 29.712 30.300 -0.058 0.000 0.854 27 R HN 0.328 nan 8.270 nan 0.000 0.436 28 L N 0.482 121.576 121.223 -0.215 0.000 2.083 28 L HA -0.195 4.196 4.340 0.085 0.000 0.209 28 L C 2.351 179.069 176.870 -0.253 0.000 1.083 28 L CA 1.133 55.734 54.840 -0.398 0.000 0.752 28 L CB -0.378 41.299 42.059 -0.637 0.000 0.899 28 L HN 0.243 nan 8.230 nan 0.000 0.433 29 L N -0.736 120.383 121.223 -0.174 0.000 2.109 29 L HA -0.180 4.211 4.340 0.085 0.000 0.207 29 L C 2.209 179.047 176.870 -0.054 0.000 1.086 29 L CA 0.850 55.624 54.840 -0.110 0.000 0.760 29 L CB -0.462 41.541 42.059 -0.093 0.000 0.910 29 L HN 0.236 nan 8.230 nan 0.000 0.437 30 D N -0.073 120.300 120.400 -0.045 0.000 2.097 30 D HA -0.208 4.483 4.640 0.085 0.000 0.195 30 D C 2.320 178.625 176.300 0.008 0.000 0.989 30 D CA 1.422 55.412 54.000 -0.017 0.000 0.827 30 D CB -0.109 40.682 40.800 -0.015 0.000 0.966 30 D HN 0.232 nan 8.370 nan 0.000 0.456 31 M N 0.111 119.728 119.600 0.028 0.000 2.108 31 M HA -0.134 4.397 4.480 0.085 0.000 0.261 31 M C 2.370 178.724 176.300 0.091 0.000 1.066 31 M CA 0.866 56.217 55.300 0.084 0.000 1.107 31 M CB -0.210 32.492 32.600 0.170 0.000 1.356 31 M HN 0.057 nan 8.290 nan 0.000 0.406 32 L N -0.150 121.132 121.223 0.100 0.000 2.042 32 L HA -0.235 4.157 4.340 0.085 0.000 0.210 32 L C 2.234 179.111 176.870 0.011 0.000 1.076 32 L CA 1.582 56.458 54.840 0.061 0.000 0.749 32 L CB -0.418 41.652 42.059 0.019 0.000 0.893 32 L HN 0.343 nan 8.230 nan 0.000 0.432 33 T N -0.586 113.970 114.554 0.004 0.000 2.737 33 T HA -0.194 4.207 4.350 0.085 0.000 0.265 33 T C 1.754 176.457 174.700 0.004 0.000 1.038 33 T CA 1.429 63.528 62.100 -0.002 0.000 1.144 33 T CB -0.468 68.396 68.868 -0.006 0.000 0.866 33 T HN 0.408 nan 8.240 nan 0.000 0.434 34 N N 1.818 120.525 118.700 0.012 0.000 2.149 34 N HA -0.129 4.663 4.740 0.085 0.000 0.188 34 N C 1.977 177.494 175.510 0.011 0.000 1.019 34 N CA 1.652 54.711 53.050 0.014 0.000 0.857 34 N CB -0.302 38.198 38.487 0.022 0.000 0.997 34 N HN 0.420 nan 8.380 nan 0.000 0.426 35 A N 0.705 123.531 122.820 0.009 0.000 1.897 35 A HA 0.150 4.522 4.320 0.085 0.000 0.215 35 A C 2.472 180.053 177.584 -0.005 0.000 1.181 35 A CA 1.728 53.764 52.037 -0.001 0.000 0.620 35 A CB -1.005 17.984 19.000 -0.019 0.000 0.821 35 A HN 0.432 nan 8.150 nan 0.000 0.443 36 A N 0.508 123.325 122.820 -0.006 0.000 1.940 36 A HA -0.134 4.237 4.320 0.085 0.000 0.219 36 A C 2.483 180.067 177.584 -0.000 0.000 1.176 36 A CA 2.401 54.435 52.037 -0.004 0.000 0.631 36 A CB -1.037 17.959 19.000 -0.005 0.000 0.814 36 A HN 1.086 nan 8.150 nan 0.000 0.446 37 S N -0.333 115.368 115.700 0.002 0.000 2.442 37 S HA -0.127 4.394 4.470 0.085 0.000 0.236 37 S C 1.506 176.108 174.600 0.004 0.000 1.007 37 S CA 1.226 59.428 58.200 0.004 0.000 0.965 37 S CB -0.316 62.887 63.200 0.005 0.000 0.773 37 S HN 0.606 nan 8.310 nan 0.000 0.504 38 R N 0.505 121.008 120.500 0.004 0.000 2.515 38 R HA 0.381 4.773 4.340 0.085 0.000 0.294 38 R C 1.260 177.562 176.300 0.002 0.000 1.021 38 R CA 0.321 56.424 56.100 0.005 0.000 1.081 38 R CB 0.094 30.398 30.300 0.008 0.000 1.263 38 R HN 0.498 nan 8.270 nan 0.000 0.557 39 G N 0.657 109.457 108.800 0.001 0.000 2.153 39 G HA2 -0.271 3.740 3.960 0.085 0.000 0.252 39 G HA3 -0.271 3.740 3.960 0.085 0.000 0.252 39 G C 0.288 175.187 174.900 -0.002 0.000 0.994 39 G CA 0.079 45.179 45.100 -0.001 0.000 0.698 39 G HN 0.181 nan 8.290 nan 0.000 0.521 40 V N 0.081 119.993 119.914 -0.003 0.000 2.673 40 V HA 0.152 4.323 4.120 0.085 0.000 0.303 40 V C 1.421 177.519 176.094 0.006 0.000 1.046 40 V CA 1.347 63.646 62.300 -0.002 0.000 1.126 40 V CB 1.182 32.997 31.823 -0.014 0.000 0.934 40 V HN 0.497 nan 8.190 nan 0.000 0.487 41 N N 2.396 121.112 118.700 0.027 0.000 2.407 41 N HA 0.254 5.045 4.740 0.085 0.000 0.182 41 N C -0.453 175.130 175.510 0.120 0.000 1.079 41 N CA 0.125 53.209 53.050 0.056 0.000 0.882 41 N CB 0.567 39.084 38.487 0.050 0.000 1.106 41 N HN 0.588 nan 8.380 nan 0.000 0.461 42 F N 0.784 120.702 119.950 -0.053 0.000 2.596 42 F HA 0.541 5.119 4.527 0.086 0.000 0.311 42 F C -1.871 173.874 175.800 -0.092 0.000 1.116 42 F CA -1.089 56.876 58.000 -0.057 0.000 0.957 42 F CB 1.553 40.514 39.000 -0.065 0.000 1.250 42 F HN -0.281 nan 8.300 nan 0.000 0.444 43 I N 6.293 126.494 120.570 -0.615 0.000 2.498 43 I HA 0.588 4.809 4.170 0.085 0.000 0.290 43 I C -1.516 174.212 176.117 -0.648 0.000 1.032 43 I CA -0.836 60.160 61.300 -0.507 0.000 1.073 43 I CB 1.700 39.357 38.000 -0.573 0.000 1.251 43 I HN 0.371 nan 8.210 nan 0.000 0.426 44 V N 7.877 127.587 119.914 -0.340 0.000 2.383 44 V HA 0.372 4.544 4.120 0.085 0.000 0.275 44 V C -0.376 175.521 176.094 -0.329 0.000 1.036 44 V CA -0.195 61.983 62.300 -0.202 0.000 0.889 44 V CB 0.883 32.733 31.823 0.045 0.000 0.985 44 V HN 0.417 nan 8.190 nan 0.000 0.459 45 F N 5.535 125.519 119.950 0.056 0.000 2.483 45 F HA 0.642 5.220 4.527 0.085 0.000 0.329 45 F C -1.876 173.950 175.800 0.044 0.000 1.064 45 F CA -2.733 55.290 58.000 0.038 0.000 0.986 45 F CB 0.930 39.950 39.000 0.034 0.000 1.218 45 F HN 0.303 nan 8.300 nan 0.000 0.484 46 P HA 0.029 nan 4.420 nan 0.000 0.275 46 P C -0.774 176.605 177.300 0.132 0.000 1.270 46 P CA -0.505 62.655 63.100 0.101 0.000 0.791 46 P CB 0.410 32.122 31.700 0.020 0.000 1.089 47 E N 0.865 121.128 120.200 0.104 0.000 2.338 47 E HA 0.102 4.503 4.350 0.085 0.000 0.272 47 E C -0.111 176.594 176.600 0.175 0.000 1.029 47 E CA -0.337 56.150 56.400 0.144 0.000 0.872 47 E CB -0.223 29.577 29.700 0.167 0.000 1.015 47 E HN 0.332 nan 8.360 nan 0.000 0.417 48 L N 2.934 124.275 121.223 0.197 0.000 3.739 48 L HA -0.320 4.071 4.340 0.085 0.000 0.442 48 L C 1.078 178.081 176.870 0.222 0.000 1.241 48 L CA 0.334 55.321 54.840 0.245 0.000 0.819 48 L CB -1.575 40.659 42.059 0.293 0.000 1.679 48 L HN 0.689 nan 8.230 nan 0.000 0.889 49 A N -0.328 122.609 122.820 0.195 0.000 2.178 49 A HA 0.032 4.404 4.320 0.085 0.000 0.218 49 A C 1.833 179.477 177.584 0.100 0.000 1.157 49 A CA 1.459 53.573 52.037 0.129 0.000 0.689 49 A CB -0.119 18.949 19.000 0.113 0.000 0.787 49 A HN 0.619 nan 8.150 nan 0.000 0.465 50 L N -0.640 120.672 121.223 0.148 0.000 2.585 50 L HA 0.140 4.531 4.340 0.085 0.000 0.226 50 L C 1.096 178.050 176.870 0.140 0.000 1.113 50 L CA 0.740 55.649 54.840 0.115 0.000 0.876 50 L CB 0.003 42.135 42.059 0.121 0.000 1.072 50 L HN 0.573 nan 8.230 nan 0.000 0.468 51 T N -5.908 108.764 114.554 0.197 0.000 2.731 51 T HA 0.207 4.608 4.350 0.085 0.000 0.300 51 T C -0.190 174.670 174.700 0.267 0.000 1.283 51 T CA -0.504 61.752 62.100 0.260 0.000 1.005 51 T CB 1.896 70.994 68.868 0.384 0.000 1.420 51 T HN -0.219 nan 8.240 nan 0.000 0.503 52 T N 0.140 114.881 114.554 0.311 0.000 2.802 52 T HA 0.340 4.741 4.350 0.085 0.000 0.305 52 T C -0.361 174.480 174.700 0.236 0.000 1.053 52 T CA -0.392 61.875 62.100 0.278 0.000 1.058 52 T CB -0.300 68.797 68.868 0.381 0.000 0.988 52 T HN 0.480 nan 8.240 nan 0.000 0.539 53 F N 5.598 125.524 119.950 -0.041 0.000 2.678 53 F HA 0.209 4.787 4.527 0.084 0.000 0.358 53 F C 1.004 176.587 175.800 -0.362 0.000 1.256 53 F CA -1.590 56.301 58.000 -0.183 0.000 1.278 53 F CB -1.252 37.616 39.000 -0.221 0.000 1.681 53 F HN 0.654 nan 8.300 nan 0.000 0.661 54 F N 1.900 121.533 119.950 -0.528 0.000 2.147 54 F HA -0.115 4.464 4.527 0.086 0.000 0.301 54 F C -1.133 174.537 175.800 -0.216 0.000 1.084 54 F CA 0.473 58.211 58.000 -0.435 0.000 1.268 54 F CB -2.606 35.810 39.000 -0.974 0.000 1.009 54 F HN 0.151 nan 8.300 nan 0.000 0.486 55 P HA -0.199 nan 4.420 nan 0.000 0.227 55 P C 1.253 178.497 177.300 -0.094 0.000 1.145 55 P CA 1.524 64.375 63.100 -0.414 0.000 0.769 55 P CB -0.410 30.869 31.700 -0.703 0.000 0.769 56 R N -1.263 119.080 120.500 -0.262 0.000 2.235 56 R HA -0.050 4.341 4.340 0.085 0.000 0.213 56 R C -0.029 176.153 176.300 -0.197 0.000 1.059 56 R CA 0.542 56.521 56.100 -0.203 0.000 0.997 56 R CB -0.017 30.003 30.300 -0.467 0.000 0.884 56 R HN 0.137 nan 8.270 nan 0.000 0.462 57 W N 0.470 121.859 121.300 0.149 0.000 2.706 57 W HA 0.281 4.993 4.660 0.086 0.000 0.346 57 W C -0.370 176.174 176.519 0.041 0.000 1.071 57 W CA -1.109 56.234 57.345 -0.004 0.000 1.206 57 W CB 0.493 29.739 29.460 -0.355 0.000 1.413 57 W HN -0.007 nan 8.180 nan 0.000 0.542 58 H N 2.300 121.503 119.070 0.222 0.000 2.782 58 H HA 0.240 4.847 4.556 0.085 0.000 0.285 58 H C -1.321 174.030 175.328 0.037 0.000 1.093 58 H CA -0.001 56.189 56.048 0.237 0.000 1.410 58 H CB 0.099 30.012 29.762 0.251 0.000 1.439 58 H HN 0.133 nan 8.280 nan 0.000 0.469 59 F N 3.173 123.142 119.950 0.031 0.000 2.410 59 F HA 0.080 4.658 4.527 0.085 0.000 0.349 59 F C 1.774 177.499 175.800 -0.124 0.000 1.117 59 F CA -0.281 57.714 58.000 -0.007 0.000 1.104 59 F CB 1.946 40.930 39.000 -0.027 0.000 1.122 59 F HN 0.555 nan 8.300 nan 0.000 0.483 60 T N -2.794 111.855 114.554 0.158 0.000 3.023 60 T HA 0.023 4.424 4.350 0.085 0.000 0.249 60 T C 0.341 175.098 174.700 0.095 0.000 1.050 60 T CA 0.003 62.174 62.100 0.118 0.000 1.088 60 T CB -0.082 68.870 68.868 0.139 0.000 0.946 60 T HN 0.366 nan 8.240 nan 0.000 0.480 61 D N 1.999 122.468 120.400 0.116 0.000 2.393 61 D HA 0.158 4.849 4.640 0.085 0.000 0.232 61 D C 0.984 177.295 176.300 0.018 0.000 1.192 61 D CA -0.260 53.777 54.000 0.061 0.000 0.882 61 D CB 1.029 41.868 40.800 0.065 0.000 1.038 61 D HN 0.401 nan 8.370 nan 0.000 0.499 62 E N 2.713 122.901 120.200 -0.019 0.000 2.267 62 E HA -0.217 4.184 4.350 0.085 0.000 0.197 62 E C 1.365 177.888 176.600 -0.128 0.000 0.998 62 E CA 0.860 57.215 56.400 -0.075 0.000 0.830 62 E CB 0.265 29.923 29.700 -0.070 0.000 0.751 62 E HN 0.593 nan 8.360 nan 0.000 0.491 63 A N 0.778 123.535 122.820 -0.105 0.000 1.898 63 A HA -0.128 4.243 4.320 0.085 0.000 0.214 63 A C 2.018 179.495 177.584 -0.179 0.000 1.183 63 A CA 0.999 52.958 52.037 -0.130 0.000 0.622 63 A CB -0.260 18.682 19.000 -0.096 0.000 0.824 63 A HN 0.261 nan 8.150 nan 0.000 0.444 64 E N -0.159 119.948 120.200 -0.156 0.000 2.152 64 E HA -0.114 4.288 4.350 0.085 0.000 0.192 64 E C 1.914 178.273 176.600 -0.402 0.000 0.983 64 E CA 0.566 56.836 56.400 -0.217 0.000 0.818 64 E CB -0.120 29.552 29.700 -0.046 0.000 0.758 64 E HN 0.579 nan 8.360 nan 0.000 0.467 65 L N 1.257 122.225 121.223 -0.424 0.000 2.012 65 L HA -0.215 4.176 4.340 0.085 0.000 0.210 65 L C 1.537 178.214 176.870 -0.321 0.000 1.073 65 L CA 1.877 56.354 54.840 -0.605 0.000 0.748 65 L CB -0.385 41.374 42.059 -0.501 0.000 0.891 65 L HN 0.106 nan 8.230 nan 0.000 0.431 66 D N -0.430 119.797 120.400 -0.288 0.000 2.263 66 D HA -0.148 4.543 4.640 0.085 0.000 0.208 66 D C 2.366 178.582 176.300 -0.140 0.000 0.971 66 D CA 1.321 55.183 54.000 -0.229 0.000 0.867 66 D CB -0.020 40.630 40.800 -0.249 0.000 0.929 66 D HN 0.471 nan 8.370 nan 0.000 0.492 67 S N 0.110 115.614 115.700 -0.328 0.000 2.383 67 S HA -0.193 4.328 4.470 0.085 0.000 0.229 67 S C 1.875 176.210 174.600 -0.441 0.000 1.030 67 S CA 0.616 58.565 58.200 -0.419 0.000 1.002 67 S CB -1.033 61.820 63.200 -0.578 0.000 0.829 67 S HN 0.250 nan 8.310 nan 0.000 0.467 68 F N 0.839 120.588 119.950 -0.335 0.000 2.722 68 F HA 0.229 4.808 4.527 0.086 0.000 0.298 68 F C 0.567 176.086 175.800 -0.469 0.000 1.175 68 F CA -0.081 57.599 58.000 -0.533 0.000 1.462 68 F CB -0.445 37.809 39.000 -1.243 0.000 1.111 68 F HN 0.163 nan 8.300 nan 0.000 0.592 69 Y N -0.042 120.170 120.300 -0.146 0.000 2.496 69 Y HA 0.393 4.994 4.550 0.084 0.000 0.331 69 Y C 0.403 176.327 175.900 0.040 0.000 1.140 69 Y CA -1.724 56.374 58.100 -0.003 0.000 1.166 69 Y CB 0.662 39.103 38.460 -0.032 0.000 1.249 69 Y HN -0.212 nan 8.280 nan 0.000 0.479 70 E N 0.139 120.521 120.200 0.303 0.000 2.191 70 E HA 0.228 4.629 4.350 0.085 0.000 0.278 70 E C 0.183 176.895 176.600 0.187 0.000 0.972 70 E CA -0.175 56.344 56.400 0.199 0.000 0.804 70 E CB 1.488 31.300 29.700 0.186 0.000 1.110 70 E HN 0.769 nan 8.360 nan 0.000 0.394 71 T N -1.245 113.362 114.554 0.090 0.000 3.040 71 T HA 0.129 4.531 4.350 0.085 0.000 0.250 71 T C 0.368 175.094 174.700 0.044 0.000 1.058 71 T CA -0.073 62.066 62.100 0.065 0.000 0.988 71 T CB 0.156 69.035 68.868 0.019 0.000 0.993 71 T HN 0.544 nan 8.240 nan 0.000 0.519 72 E N 0.136 120.347 120.200 0.018 0.000 2.445 72 E HA 0.674 5.075 4.350 0.085 0.000 0.279 72 E C -1.525 175.018 176.600 -0.096 0.000 1.018 72 E CA -1.390 54.994 56.400 -0.026 0.000 0.816 72 E CB 1.504 31.173 29.700 -0.052 0.000 1.356 72 E HN 0.051 nan 8.360 nan 0.000 0.462 73 M N 1.849 121.357 119.600 -0.152 0.000 2.284 73 M HA 0.338 4.870 4.480 0.085 0.000 0.229 73 M C -2.994 173.061 176.300 -0.409 0.000 0.984 73 M CA -1.621 53.512 55.300 -0.279 0.000 1.016 73 M CB 1.816 34.248 32.600 -0.280 0.000 2.379 73 M HN 0.484 nan 8.290 nan 0.000 0.459 74 P HA 0.586 nan 4.420 nan 0.000 0.286 74 P C 0.043 177.171 177.300 -0.287 0.000 1.261 74 P CA -0.187 62.587 63.100 -0.543 0.000 0.821 74 P CB 1.268 32.467 31.700 -0.835 0.000 1.013 75 G N 2.327 111.016 108.800 -0.185 0.000 2.562 75 G HA2 0.276 4.288 3.960 0.085 0.000 0.275 75 G HA3 0.276 4.288 3.960 0.085 0.000 0.275 75 G C -1.683 173.158 174.900 -0.099 0.000 1.196 75 G CA -1.323 43.706 45.100 -0.118 0.000 0.908 75 G HN 0.256 nan 8.290 nan 0.000 0.524 76 P HA -0.188 nan 4.420 nan 0.000 0.218 76 P C 2.041 179.316 177.300 -0.042 0.000 1.154 76 P CA 1.626 64.694 63.100 -0.054 0.000 0.872 76 P CB -0.004 31.668 31.700 -0.045 0.000 0.790 77 V N -1.596 118.293 119.914 -0.040 0.000 2.427 77 V HA -0.149 4.022 4.120 0.085 0.000 0.248 77 V C 2.276 178.357 176.094 -0.021 0.000 1.051 77 V CA 1.714 63.996 62.300 -0.031 0.000 1.048 77 V CB -1.364 30.441 31.823 -0.030 0.000 0.666 77 V HN -0.019 nan 8.190 nan 0.000 0.456 78 V N -0.051 119.851 119.914 -0.019 0.000 3.235 78 V HA -0.015 4.156 4.120 0.085 0.000 0.259 78 V C 2.512 178.667 176.094 0.102 0.000 1.133 78 V CA 1.249 63.568 62.300 0.032 0.000 1.128 78 V CB -0.693 31.149 31.823 0.032 0.000 0.757 78 V HN 0.466 nan 8.190 nan 0.000 0.469 79 R N 1.334 121.845 120.500 0.017 0.000 2.113 79 R HA -0.198 4.193 4.340 0.085 0.000 0.244 79 R C -0.272 176.092 176.300 0.107 0.000 1.142 79 R CA 2.369 58.488 56.100 0.031 0.000 0.953 79 R CB -1.364 28.920 30.300 -0.028 0.000 0.860 79 R HN 0.399 nan 8.270 nan 0.000 0.438 80 P HA -0.165 nan 4.420 nan 0.000 0.218 80 P C 1.147 178.454 177.300 0.012 0.000 1.148 80 P CA 0.918 64.033 63.100 0.025 0.000 0.822 80 P CB -0.096 31.599 31.700 -0.008 0.000 0.784 81 L N -1.487 119.736 121.223 0.001 0.000 1.994 81 L HA -0.149 4.242 4.340 0.085 0.000 0.208 81 L C 2.127 178.905 176.870 -0.152 0.000 1.071 81 L CA 1.955 56.705 54.840 -0.150 0.000 0.745 81 L CB -1.447 40.467 42.059 -0.242 0.000 0.892 81 L HN -0.169 nan 8.230 nan 0.000 0.431 82 F N 0.542 120.459 119.950 -0.056 0.000 2.069 82 F HA -0.224 4.354 4.527 0.085 0.000 0.298 82 F C 2.508 178.339 175.800 0.051 0.000 1.113 82 F CA 1.979 60.031 58.000 0.087 0.000 1.214 82 F CB -0.862 38.209 39.000 0.117 0.000 0.978 82 F HN 0.186 nan 8.300 nan 0.000 0.474 83 E N -0.385 119.932 120.200 0.195 0.000 2.049 83 E HA -0.216 4.185 4.350 0.085 0.000 0.198 83 E C 2.141 178.774 176.600 0.055 0.000 1.007 83 E CA 2.273 58.736 56.400 0.104 0.000 0.809 83 E CB -0.432 29.307 29.700 0.065 0.000 0.749 83 E HN 0.349 nan 8.360 nan 0.000 0.450 84 T N 0.933 115.496 114.554 0.014 0.000 2.622 84 T HA -0.224 4.177 4.350 0.085 0.000 0.266 84 T C 2.052 176.743 174.700 -0.015 0.000 1.047 84 T CA 1.438 63.530 62.100 -0.013 0.000 1.159 84 T CB -0.501 68.340 68.868 -0.046 0.000 0.863 84 T HN 0.290 nan 8.240 nan 0.000 0.422 85 A N 1.682 124.472 122.820 -0.050 0.000 1.917 85 A HA 0.053 4.424 4.320 0.085 0.000 0.219 85 A C 2.688 180.303 177.584 0.051 0.000 1.182 85 A CA 2.090 54.113 52.037 -0.023 0.000 0.633 85 A CB -1.244 17.711 19.000 -0.075 0.000 0.819 85 A HN 0.555 nan 8.150 nan 0.000 0.448 86 A N 0.532 123.401 122.820 0.082 0.000 1.908 86 A HA -0.204 4.167 4.320 0.085 0.000 0.218 86 A C 2.039 179.655 177.584 0.054 0.000 1.181 86 A CA 1.867 53.956 52.037 0.085 0.000 0.627 86 A CB -0.587 18.478 19.000 0.109 0.000 0.818 86 A HN 0.831 nan 8.150 nan 0.000 0.445 87 E N 0.006 120.230 120.200 0.040 0.000 2.158 87 E HA -0.067 4.334 4.350 0.085 0.000 0.191 87 E C 1.836 178.448 176.600 0.020 0.000 0.982 87 E CA 0.884 57.301 56.400 0.028 0.000 0.823 87 E CB -0.448 29.265 29.700 0.022 0.000 0.766 87 E HN 0.573 nan 8.360 nan 0.000 0.468 88 L N 0.515 121.747 121.223 0.016 0.000 2.141 88 L HA 0.056 4.447 4.340 0.085 0.000 0.209 88 L C 1.525 178.406 176.870 0.017 0.000 1.094 88 L CA 0.934 55.780 54.840 0.011 0.000 0.763 88 L CB -0.681 41.379 42.059 0.001 0.000 0.908 88 L HN 0.520 nan 8.230 nan 0.000 0.437 89 G N 1.156 109.972 108.800 0.027 0.000 2.255 89 G HA2 -0.240 3.771 3.960 0.085 0.000 0.239 89 G HA3 -0.240 3.771 3.960 0.085 0.000 0.239 89 G C -0.200 174.722 174.900 0.036 0.000 1.083 89 G CA -0.307 44.813 45.100 0.033 0.000 0.826 89 G HN 0.279 nan 8.290 nan 0.000 0.493 90 I N 1.167 121.757 120.570 0.035 0.000 2.410 90 I HA 0.522 4.743 4.170 0.085 0.000 0.286 90 I C 1.154 177.290 176.117 0.031 0.000 1.009 90 I CA -0.613 60.699 61.300 0.021 0.000 1.111 90 I CB 1.624 39.616 38.000 -0.015 0.000 1.262 90 I HN 0.208 nan 8.210 nan 0.000 0.443 91 G N 5.542 114.343 108.800 0.002 0.000 2.636 91 G HA2 0.494 4.505 3.960 0.085 0.000 0.246 91 G HA3 0.494 4.505 3.960 0.085 0.000 0.246 91 G C -0.795 173.711 174.900 -0.657 0.000 1.216 91 G CA -0.059 44.954 45.100 -0.145 0.000 0.854 91 G HN 0.620 nan 8.290 nan 0.000 0.572 92 F N -1.358 118.032 119.950 -0.933 0.000 2.686 92 F HA 0.573 5.152 4.527 0.086 0.000 0.311 92 F C -0.938 174.534 175.800 -0.546 0.000 1.128 92 F CA -1.709 55.662 58.000 -1.049 0.000 0.946 92 F CB 1.800 40.483 39.000 -0.530 0.000 1.336 92 F HN 0.405 nan 8.300 nan 0.000 0.457 93 N N 2.108 120.691 118.700 -0.195 0.000 2.424 93 N HA 0.487 5.278 4.740 0.085 0.000 0.271 93 N C -2.083 173.583 175.510 0.260 0.000 0.985 93 N CA -0.355 52.749 53.050 0.091 0.000 0.921 93 N CB 1.738 40.329 38.487 0.174 0.000 1.149 93 N HN 0.878 nan 8.380 nan 0.000 0.492 94 L N 2.874 124.290 121.223 0.323 0.000 2.356 94 L HA 0.753 5.144 4.340 0.085 0.000 0.277 94 L C 0.134 177.242 176.870 0.397 0.000 0.996 94 L CA -0.507 54.596 54.840 0.438 0.000 0.822 94 L CB 1.634 44.002 42.059 0.515 0.000 1.256 94 L HN 0.556 nan 8.230 nan 0.000 0.413 95 G N 3.580 112.583 108.800 0.337 0.000 2.400 95 G HA2 0.549 4.560 3.960 0.085 0.000 0.301 95 G HA3 0.549 4.560 3.960 0.085 0.000 0.301 95 G C -1.653 173.482 174.900 0.391 0.000 1.154 95 G CA -0.169 45.102 45.100 0.285 0.000 0.852 95 G HN 0.811 nan 8.290 nan 0.000 0.511 96 Y N -1.333 119.057 120.300 0.150 0.000 2.677 96 Y HA 0.729 5.331 4.550 0.087 0.000 0.334 96 Y C -0.240 175.767 175.900 0.179 0.000 1.196 96 Y CA -1.935 56.262 58.100 0.161 0.000 1.059 96 Y CB 0.800 39.355 38.460 0.159 0.000 1.315 96 Y HN 0.841 nan 8.280 nan 0.000 0.455 97 A N 1.677 124.652 122.820 0.258 0.000 2.362 97 A HA 0.469 4.840 4.320 0.085 0.000 0.276 97 A C -0.297 177.515 177.584 0.380 0.000 1.153 97 A CA -0.298 51.892 52.037 0.254 0.000 0.813 97 A CB 0.233 19.209 19.000 -0.039 0.000 1.081 97 A HN 0.727 nan 8.150 nan 0.000 0.507 98 E N 2.162 122.617 120.200 0.426 0.000 2.171 98 E HA 0.517 4.919 4.350 0.085 0.000 0.271 98 E C -1.930 174.946 176.600 0.459 0.000 0.916 98 E CA -0.692 55.967 56.400 0.432 0.000 0.774 98 E CB 1.206 31.061 29.700 0.258 0.000 1.128 98 E HN 0.491 nan 8.360 nan 0.000 0.403 99 L N 6.200 127.618 121.223 0.324 0.000 2.345 99 L HA 0.446 4.837 4.340 0.085 0.000 0.274 99 L C -1.583 175.344 176.870 0.094 0.000 0.999 99 L CA -0.685 54.221 54.840 0.111 0.000 0.849 99 L CB 1.375 43.440 42.059 0.009 0.000 1.220 99 L HN 0.393 nan 8.230 nan 0.000 0.422 100 V N 5.884 125.848 119.914 0.083 0.000 2.735 100 V HA 0.669 4.840 4.120 0.085 0.000 0.310 100 V C -1.134 174.977 176.094 0.028 0.000 1.061 100 V CA -0.502 61.847 62.300 0.082 0.000 0.913 100 V CB 2.574 34.488 31.823 0.152 0.000 1.005 100 V HN 0.361 nan 8.190 nan 0.000 0.428 101 V N 6.970 126.892 119.914 0.014 0.000 2.347 101 V HA 0.586 4.758 4.120 0.085 0.000 0.280 101 V C -0.364 175.736 176.094 0.011 0.000 1.021 101 V CA -0.375 61.922 62.300 -0.006 0.000 0.847 101 V CB 1.310 33.120 31.823 -0.021 0.000 0.990 101 V HN 1.001 nan 8.190 nan 0.000 0.444 102 E N 3.278 123.486 120.200 0.013 0.000 2.278 102 E HA 0.610 5.011 4.350 0.085 0.000 0.272 102 E C 0.391 176.997 176.600 0.010 0.000 0.890 102 E CA -0.726 55.685 56.400 0.019 0.000 0.770 102 E CB 1.857 31.579 29.700 0.037 0.000 1.212 102 E HN 0.849 nan 8.360 nan 0.000 0.415 103 G N 2.042 110.846 108.800 0.006 0.000 2.323 103 G HA2 -0.113 3.898 3.960 0.085 0.000 0.292 103 G HA3 -0.113 3.898 3.960 0.085 0.000 0.292 103 G C 0.985 175.883 174.900 -0.003 0.000 1.040 103 G CA 0.554 45.655 45.100 0.002 0.000 0.942 103 G HN 1.743 nan 8.290 nan 0.000 0.506 104 G N -3.363 105.432 108.800 -0.008 0.000 2.159 104 G HA2 0.008 4.020 3.960 0.085 0.000 0.256 104 G HA3 0.008 4.020 3.960 0.085 0.000 0.256 104 G C 0.280 175.167 174.900 -0.021 0.000 0.977 104 G CA 0.531 45.623 45.100 -0.015 0.000 0.652 104 G HN 1.726 nan 8.290 nan 0.000 0.531 105 V N 0.454 120.355 119.914 -0.022 0.000 2.487 105 V HA 0.483 4.654 4.120 0.085 0.000 0.298 105 V C 0.462 176.527 176.094 -0.050 0.000 1.028 105 V CA -0.998 61.282 62.300 -0.034 0.000 0.860 105 V CB 1.889 33.694 31.823 -0.028 0.000 0.991 105 V HN 0.262 nan 8.190 nan 0.000 0.427 106 K N 5.367 125.722 120.400 -0.075 0.000 2.220 106 K HA 0.345 4.717 4.320 0.085 0.000 0.283 106 K C -0.081 176.428 176.600 -0.152 0.000 1.098 106 K CA -0.342 55.881 56.287 -0.107 0.000 0.928 106 K CB 0.183 32.609 32.500 -0.122 0.000 1.214 106 K HN 0.602 nan 8.250 nan 0.000 0.442 107 R N 3.565 123.968 120.500 -0.161 0.000 2.349 107 R HA 0.338 4.729 4.340 0.085 0.000 0.299 107 R C -0.344 175.729 176.300 -0.378 0.000 1.027 107 R CA -0.589 55.327 56.100 -0.306 0.000 0.958 107 R CB 1.342 31.474 30.300 -0.280 0.000 1.047 107 R HN 0.363 nan 8.270 nan 0.000 0.468 108 R N 2.634 122.845 120.500 -0.482 0.000 2.439 108 R HA 0.412 4.803 4.340 0.085 0.000 0.310 108 R C -1.173 175.034 176.300 -0.154 0.000 0.955 108 R CA -0.502 55.478 56.100 -0.200 0.000 0.853 108 R CB 1.230 31.462 30.300 -0.113 0.000 1.171 108 R HN 0.356 nan 8.270 nan 0.000 0.449 109 F N 0.722 120.926 119.950 0.422 0.000 2.563 109 F HA 0.309 4.887 4.527 0.084 0.000 0.316 109 F C 0.333 176.187 175.800 0.091 0.000 1.076 109 F CA -1.185 56.947 58.000 0.220 0.000 0.921 109 F CB 1.711 40.714 39.000 0.004 0.000 1.209 109 F HN 0.317 nan 8.300 nan 0.000 0.462 110 N N 1.643 120.193 118.700 -0.249 0.000 2.420 110 N HA 0.278 5.069 4.740 0.085 0.000 0.249 110 N C -1.135 174.180 175.510 -0.324 0.000 1.033 110 N CA 0.215 52.883 53.050 -0.636 0.000 0.944 110 N CB 0.786 38.637 38.487 -1.061 0.000 1.113 110 N HN 0.605 nan 8.380 nan 0.000 0.502 111 T N 1.227 115.588 114.554 -0.321 0.000 2.885 111 T HA 0.586 4.987 4.350 0.085 0.000 0.285 111 T C -0.401 174.117 174.700 -0.303 0.000 1.019 111 T CA -0.677 61.186 62.100 -0.394 0.000 1.010 111 T CB 1.221 69.716 68.868 -0.622 0.000 1.022 111 T HN 0.534 nan 8.240 nan 0.000 0.466 112 S N 1.342 116.983 115.700 -0.098 0.000 2.569 112 S HA 0.852 5.373 4.470 0.085 0.000 0.280 112 S C -0.818 173.878 174.600 0.159 0.000 1.111 112 S CA -1.013 57.241 58.200 0.090 0.000 0.887 112 S CB 0.980 64.263 63.200 0.139 0.000 1.095 112 S HN 0.813 nan 8.310 nan 0.000 0.476 113 I N -0.806 119.899 120.570 0.226 0.000 2.785 113 I HA 0.672 4.893 4.170 0.085 0.000 0.302 113 I C -1.382 174.764 176.117 0.048 0.000 1.069 113 I CA -1.515 59.872 61.300 0.146 0.000 1.045 113 I CB 1.653 39.778 38.000 0.208 0.000 1.236 113 I HN 0.561 nan 8.210 nan 0.000 0.429 114 L N 4.667 125.872 121.223 -0.030 0.000 2.287 114 L HA 0.598 4.990 4.340 0.085 0.000 0.287 114 L C -0.692 176.064 176.870 -0.188 0.000 1.022 114 L CA -0.948 53.864 54.840 -0.047 0.000 0.814 114 L CB 1.811 43.889 42.059 0.031 0.000 1.217 114 L HN 0.405 nan 8.230 nan 0.000 0.420 115 V N 1.774 121.436 119.914 -0.419 0.000 2.398 115 V HA 0.250 4.421 4.120 0.085 0.000 0.286 115 V C -0.144 175.812 176.094 -0.230 0.000 1.026 115 V CA -0.921 61.094 62.300 -0.475 0.000 0.868 115 V CB 1.588 32.771 31.823 -1.066 0.000 0.982 115 V HN 0.783 nan 8.190 nan 0.000 0.443 116 D N 4.358 124.712 120.400 -0.078 0.000 2.414 116 D HA 0.101 4.792 4.640 0.085 0.000 0.259 116 D C 1.074 177.390 176.300 0.025 0.000 1.269 116 D CA -0.498 53.514 54.000 0.021 0.000 1.028 116 D CB 0.711 41.528 40.800 0.028 0.000 1.093 116 D HN 0.572 nan 8.370 nan 0.000 0.545 117 K N -1.036 119.399 120.400 0.058 0.000 2.305 117 K HA -0.072 4.300 4.320 0.085 0.000 0.199 117 K C 1.643 178.274 176.600 0.051 0.000 1.047 117 K CA 0.969 57.291 56.287 0.058 0.000 0.976 117 K CB -0.219 32.319 32.500 0.063 0.000 0.765 117 K HN 0.332 nan 8.250 nan 0.000 0.474 118 S N 0.213 115.940 115.700 0.044 0.000 2.453 118 S HA 0.087 4.608 4.470 0.085 0.000 0.231 118 S C 1.493 176.129 174.600 0.059 0.000 1.005 118 S CA 0.616 58.843 58.200 0.045 0.000 0.949 118 S CB -0.307 62.914 63.200 0.035 0.000 0.774 118 S HN 0.659 nan 8.310 nan 0.000 0.510 119 G N 1.269 110.104 108.800 0.059 0.000 2.143 119 G HA2 -0.198 3.813 3.960 0.085 0.000 0.175 119 G HA3 -0.198 3.813 3.960 0.085 0.000 0.175 119 G C -0.214 174.746 174.900 0.099 0.000 1.004 119 G CA -0.110 45.046 45.100 0.093 0.000 0.671 119 G HN 0.945 nan 8.290 nan 0.000 0.512 120 K N 0.897 121.326 120.400 0.049 0.000 2.234 120 K HA 0.681 5.053 4.320 0.085 0.000 0.282 120 K C 0.674 177.278 176.600 0.006 0.000 1.039 120 K CA -1.022 55.290 56.287 0.041 0.000 0.928 120 K CB 1.158 33.670 32.500 0.019 0.000 1.039 120 K HN 0.194 nan 8.250 nan 0.000 0.470 121 I N 4.470 125.061 120.570 0.036 0.000 2.792 121 I HA -0.138 4.083 4.170 0.085 0.000 0.284 121 I C 0.801 176.866 176.117 -0.087 0.000 1.166 121 I CA -0.199 61.093 61.300 -0.013 0.000 1.375 121 I CB 0.247 38.272 38.000 0.040 0.000 1.421 121 I HN 0.591 nan 8.210 nan 0.000 0.544 122 V N 5.766 125.590 119.914 -0.151 0.000 2.992 122 V HA 0.226 4.397 4.120 0.085 0.000 0.250 122 V C 1.056 176.845 176.094 -0.507 0.000 1.090 122 V CA 0.978 63.153 62.300 -0.209 0.000 1.101 122 V CB 0.107 31.850 31.823 -0.134 0.000 0.743 122 V HN 0.956 nan 8.190 nan 0.000 0.468 123 G N -0.310 108.123 108.800 -0.611 0.000 2.667 123 G HA2 0.538 4.549 3.960 0.085 0.000 0.294 123 G HA3 0.538 4.549 3.960 0.085 0.000 0.294 123 G C -1.633 172.996 174.900 -0.451 0.000 1.467 123 G CA -0.547 43.825 45.100 -1.214 0.000 0.852 123 G HN 0.032 nan 8.290 nan 0.000 0.521 124 K N -0.274 120.008 120.400 -0.197 0.000 2.385 124 K HA 0.754 5.125 4.320 0.085 0.000 0.248 124 K C -1.949 174.777 176.600 0.209 0.000 0.955 124 K CA -1.041 55.270 56.287 0.041 0.000 0.816 124 K CB 2.455 34.956 32.500 0.003 0.000 1.250 124 K HN 0.605 nan 8.250 nan 0.000 0.434 125 Y N 1.586 121.893 120.300 0.012 0.000 2.504 125 Y HA 0.491 5.090 4.550 0.082 0.000 0.344 125 Y C -1.671 174.154 175.900 -0.124 0.000 1.023 125 Y CA -0.781 57.301 58.100 -0.031 0.000 1.020 125 Y CB 1.799 40.275 38.460 0.027 0.000 1.282 125 Y HN 0.592 nan 8.280 nan 0.000 0.454 126 R N 4.111 123.900 120.500 -1.185 0.000 2.534 126 R HA 0.339 4.730 4.340 0.085 0.000 0.301 126 R C -1.162 174.429 176.300 -1.181 0.000 0.961 126 R CA -1.191 54.338 56.100 -0.953 0.000 0.871 126 R CB 1.886 31.710 30.300 -0.794 0.000 1.170 126 R HN 0.634 nan 8.270 nan 0.000 0.446 127 K N 3.236 123.237 120.400 -0.666 0.000 2.453 127 K HA -0.020 4.351 4.320 0.085 0.000 0.280 127 K C 0.514 176.970 176.600 -0.241 0.000 1.045 127 K CA 0.324 56.414 56.287 -0.327 0.000 1.059 127 K CB 0.458 32.888 32.500 -0.116 0.000 0.901 127 K HN 0.601 nan 8.250 nan 0.000 0.475 128 I N 3.050 123.530 120.570 -0.149 0.000 2.585 128 I HA -0.101 4.120 4.170 0.085 0.000 0.254 128 I C 0.189 176.132 176.117 -0.291 0.000 1.129 128 I CA 0.313 61.439 61.300 -0.290 0.000 1.455 128 I CB 0.035 37.728 38.000 -0.511 0.000 1.111 128 I HN 0.620 nan 8.210 nan 0.000 0.433 129 H N 2.156 121.241 119.070 0.024 0.000 2.818 129 H HA 0.380 4.984 4.556 0.080 0.000 0.269 129 H C -0.568 174.801 175.328 0.068 0.000 1.277 129 H CA -0.278 55.743 56.048 -0.045 0.000 1.290 129 H CB 0.065 29.738 29.762 -0.149 0.000 1.479 129 H HN 0.075 nan 8.280 nan 0.000 0.507 130 L N 5.682 126.976 121.223 0.117 0.000 2.315 130 L HA 0.269 4.661 4.340 0.085 0.000 0.283 130 L C -1.873 175.070 176.870 0.123 0.000 1.089 130 L CA -1.935 52.977 54.840 0.120 0.000 0.833 130 L CB 0.470 42.581 42.059 0.088 0.000 1.170 130 L HN 0.426 nan 8.230 nan 0.000 0.442 131 P HA 0.397 nan 4.420 nan 0.000 0.293 131 P C 0.383 177.595 177.300 -0.148 0.000 1.304 131 P CA 0.138 63.300 63.100 0.104 0.000 0.767 131 P CB 0.992 32.839 31.700 0.244 0.000 1.247 132 G N -0.720 108.016 108.800 -0.108 0.000 2.525 132 G HA2 -0.116 3.895 3.960 0.085 0.000 0.248 132 G HA3 -0.116 3.895 3.960 0.085 0.000 0.248 132 G C -0.502 174.410 174.900 0.019 0.000 1.238 132 G CA 0.215 45.231 45.100 -0.139 0.000 0.926 132 G HN 1.135 nan 8.290 nan 0.000 0.574 133 H N -0.531 118.458 119.070 -0.135 0.000 2.907 133 H HA 0.696 5.303 4.556 0.085 0.000 0.361 133 H C 0.755 176.026 175.328 -0.094 0.000 1.194 133 H CA -0.475 55.523 56.048 -0.083 0.000 1.152 133 H CB 1.507 31.223 29.762 -0.076 0.000 1.867 133 H HN 0.561 nan 8.280 nan 0.000 0.561 134 K N -0.715 119.673 120.400 -0.020 0.000 2.276 134 K HA 0.077 4.448 4.320 0.085 0.000 0.198 134 K C -0.227 176.364 176.600 -0.015 0.000 1.052 134 K CA 0.422 56.669 56.287 -0.067 0.000 0.984 134 K CB 0.553 33.050 32.500 -0.004 0.000 0.836 134 K HN 0.492 nan 8.250 nan 0.000 0.490 135 E N 0.208 120.479 120.200 0.117 0.000 2.195 135 E HA 0.050 4.451 4.350 0.085 0.000 0.271 135 E C -1.163 175.616 176.600 0.298 0.000 0.923 135 E CA -0.891 55.619 56.400 0.183 0.000 0.790 135 E CB 1.045 30.833 29.700 0.147 0.000 1.155 135 E HN 0.036 nan 8.360 nan 0.000 0.402 136 Y N 1.672 122.076 120.300 0.173 0.000 2.987 136 Y HA -0.158 4.443 4.550 0.086 0.000 0.339 136 Y C -0.131 175.770 175.900 0.001 0.000 1.272 136 Y CA 1.074 59.243 58.100 0.116 0.000 1.562 136 Y CB 0.467 38.861 38.460 -0.109 0.000 1.253 136 Y HN 0.391 nan 8.280 nan 0.000 0.604 137 E N 5.268 124.953 120.200 -0.858 0.000 2.267 137 E HA 0.395 4.796 4.350 0.085 0.000 0.248 137 E C 0.249 176.179 176.600 -1.116 0.000 0.899 137 E CA -0.063 55.786 56.400 -0.919 0.000 0.764 137 E CB 1.338 30.396 29.700 -1.069 0.000 1.227 137 E HN 0.876 nan 8.360 nan 0.000 0.421 138 A N 3.077 125.474 122.820 -0.706 0.000 1.908 138 A HA -0.226 4.145 4.320 0.085 0.000 0.218 138 A C 1.557 179.001 177.584 -0.233 0.000 1.181 138 A CA 1.404 53.257 52.037 -0.306 0.000 0.627 138 A CB -0.714 18.342 19.000 0.094 0.000 0.818 138 A HN 0.753 nan 8.150 nan 0.000 0.445 139 Y N 0.703 120.906 120.300 -0.163 0.000 2.473 139 Y HA 0.352 4.953 4.550 0.084 0.000 0.329 139 Y C 0.467 176.274 175.900 -0.156 0.000 1.207 139 Y CA -0.145 57.883 58.100 -0.120 0.000 1.266 139 Y CB -0.706 37.695 38.460 -0.098 0.000 1.091 139 Y HN 0.415 nan 8.280 nan 0.000 0.501 140 R N -0.005 120.279 120.500 -0.361 0.000 2.628 140 R HA 0.408 4.800 4.340 0.085 0.000 0.288 140 R C -2.664 173.496 176.300 -0.233 0.000 0.980 140 R CA -1.957 53.954 56.100 -0.314 0.000 0.891 140 R CB 1.581 31.586 30.300 -0.491 0.000 1.188 140 R HN -0.094 nan 8.270 nan 0.000 0.450 141 P HA -0.097 nan 4.420 nan 0.000 0.215 141 P C -0.010 177.361 177.300 0.119 0.000 1.157 141 P CA 1.162 64.273 63.100 0.020 0.000 0.863 141 P CB -0.005 31.771 31.700 0.126 0.000 0.787 142 F N -1.888 118.100 119.950 0.063 0.000 2.561 142 F HA 0.669 5.247 4.527 0.085 0.000 0.321 142 F C 0.004 175.840 175.800 0.060 0.000 1.065 142 F CA -1.645 56.391 58.000 0.059 0.000 0.934 142 F CB 0.546 39.568 39.000 0.036 0.000 1.215 142 F HN -0.326 nan 8.300 nan 0.000 0.471 143 Q N 1.124 121.065 119.800 0.235 0.000 2.212 143 Q HA 0.227 4.618 4.340 0.085 0.000 0.238 143 Q C -1.110 175.114 176.000 0.373 0.000 0.955 143 Q CA -0.325 55.626 55.803 0.246 0.000 0.906 143 Q CB 1.388 30.276 28.738 0.250 0.000 1.215 143 Q HN 1.030 nan 8.270 nan 0.000 0.478 144 H N 1.099 120.313 119.070 0.240 0.000 2.490 144 H HA 0.295 4.902 4.556 0.086 0.000 0.230 144 H C -0.504 174.697 175.328 -0.211 0.000 1.417 144 H CA -0.092 56.030 56.048 0.124 0.000 1.449 144 H CB -0.057 29.860 29.762 0.259 0.000 1.649 144 H HN 0.388 nan 8.280 nan 0.000 0.519 145 L N 3.118 124.198 121.223 -0.238 0.000 2.928 145 L HA 0.136 4.527 4.340 0.085 0.000 0.236 145 L C 1.558 178.103 176.870 -0.542 0.000 1.290 145 L CA 0.104 54.579 54.840 -0.608 0.000 1.099 145 L CB 0.049 41.660 42.059 -0.747 0.000 1.437 145 L HN 0.593 nan 8.230 nan 0.000 0.493 146 E N 0.311 120.355 120.200 -0.260 0.000 2.077 146 E HA -0.224 4.177 4.350 0.085 0.000 0.193 146 E C 1.688 178.317 176.600 0.049 0.000 0.989 146 E CA 1.108 57.541 56.400 0.056 0.000 0.800 146 E CB 0.146 29.957 29.700 0.184 0.000 0.746 146 E HN 0.467 nan 8.360 nan 0.000 0.452 147 K N 0.450 120.789 120.400 -0.101 0.000 2.147 147 K HA -0.157 4.214 4.320 0.085 0.000 0.205 147 K C 2.235 178.769 176.600 -0.110 0.000 1.049 147 K CA 0.831 57.080 56.287 -0.064 0.000 0.936 147 K CB -0.087 32.370 32.500 -0.073 0.000 0.722 147 K HN -0.024 nan 8.250 nan 0.000 0.446 148 R N -0.173 120.160 120.500 -0.277 0.000 2.073 148 R HA -0.098 4.293 4.340 0.085 0.000 0.229 148 R C 1.327 177.532 176.300 -0.158 0.000 1.120 148 R CA 1.258 57.180 56.100 -0.296 0.000 0.967 148 R CB 0.095 30.072 30.300 -0.539 0.000 0.862 148 R HN 0.167 nan 8.270 nan 0.000 0.436 149 Y N -1.472 118.732 120.300 -0.160 0.000 2.462 149 Y HA 0.275 4.876 4.550 0.086 0.000 0.261 149 Y C -0.402 175.191 175.900 -0.513 0.000 1.146 149 Y CA -0.347 57.570 58.100 -0.305 0.000 1.283 149 Y CB 0.352 38.595 38.460 -0.361 0.000 1.090 149 Y HN -0.134 nan 8.280 nan 0.000 0.526 150 F N -0.194 119.859 119.950 0.172 0.000 2.613 150 F HA 0.403 4.981 4.527 0.085 0.000 0.314 150 F C -0.119 175.670 175.800 -0.017 0.000 1.075 150 F CA -1.955 56.095 58.000 0.084 0.000 0.945 150 F CB 1.521 40.585 39.000 0.107 0.000 1.310 150 F HN -0.189 nan 8.300 nan 0.000 0.467 151 E N 2.292 122.559 120.200 0.112 0.000 2.221 151 E HA 0.569 4.971 4.350 0.085 0.000 0.268 151 E C -2.969 173.703 176.600 0.120 0.000 0.933 151 E CA -2.361 54.062 56.400 0.039 0.000 0.809 151 E CB 1.954 31.604 29.700 -0.084 0.000 1.190 151 E HN 0.139 nan 8.360 nan 0.000 0.406 152 P HA 0.019 nan 4.420 nan 0.000 0.265 152 P C 0.142 177.480 177.300 0.064 0.000 1.187 152 P CA 0.143 63.254 63.100 0.017 0.000 0.766 152 P CB 0.518 32.185 31.700 -0.055 0.000 0.820 153 G N 2.034 110.777 108.800 -0.094 0.000 2.527 153 G HA2 0.188 4.199 3.960 0.085 0.000 0.248 153 G HA3 0.188 4.199 3.960 0.085 0.000 0.248 153 G C 0.352 175.094 174.900 -0.262 0.000 1.231 153 G CA -0.425 44.534 45.100 -0.234 0.000 0.838 153 G HN 0.584 nan 8.290 nan 0.000 0.570 154 D N 0.597 120.792 120.400 -0.342 0.000 2.463 154 D HA 0.041 4.732 4.640 0.085 0.000 0.224 154 D C 1.210 177.370 176.300 -0.234 0.000 1.174 154 D CA -0.142 53.725 54.000 -0.222 0.000 0.829 154 D CB 0.109 40.844 40.800 -0.108 0.000 0.993 154 D HN 0.310 nan 8.370 nan 0.000 0.497 155 L N -0.574 120.481 121.223 -0.281 0.000 2.766 155 L HA 0.428 4.819 4.340 0.085 0.000 0.242 155 L C 1.333 178.116 176.870 -0.145 0.000 1.136 155 L CA 0.063 54.798 54.840 -0.176 0.000 0.933 155 L CB 0.306 42.285 42.059 -0.133 0.000 1.241 155 L HN 0.263 nan 8.230 nan 0.000 0.522 156 G N 0.877 109.530 108.800 -0.245 0.000 2.598 156 G HA2 -0.298 3.713 3.960 0.085 0.000 0.244 156 G HA3 -0.298 3.713 3.960 0.085 0.000 0.244 156 G C -0.498 174.199 174.900 -0.337 0.000 1.302 156 G CA -0.355 44.573 45.100 -0.286 0.000 0.903 156 G HN 0.056 nan 8.290 nan 0.000 0.575 157 F N 2.698 122.675 119.950 0.044 0.000 2.310 157 F HA 0.455 5.028 4.527 0.077 0.000 0.365 157 F C -1.403 174.334 175.800 -0.104 0.000 1.080 157 F CA -1.413 56.574 58.000 -0.022 0.000 1.187 157 F CB 1.516 40.461 39.000 -0.091 0.000 1.465 157 F HN 0.282 nan 8.300 nan 0.000 0.496 158 P HA 0.203 nan 4.420 nan 0.000 0.274 158 P C -0.592 176.491 177.300 -0.361 0.000 1.246 158 P CA -0.189 62.752 63.100 -0.266 0.000 0.795 158 P CB 2.120 33.552 31.700 -0.448 0.000 1.006 159 V N 1.922 121.553 119.914 -0.471 0.000 2.588 159 V HA 0.335 4.506 4.120 0.085 0.000 0.304 159 V C -0.780 175.037 176.094 -0.461 0.000 1.042 159 V CA -0.410 61.682 62.300 -0.346 0.000 0.877 159 V CB 1.210 32.947 31.823 -0.142 0.000 0.996 159 V HN 0.397 nan 8.190 nan 0.000 0.425 160 Y N 1.236 121.532 120.300 -0.008 0.000 2.468 160 Y HA 0.466 5.068 4.550 0.088 0.000 0.342 160 Y C 0.338 176.226 175.900 -0.019 0.000 1.021 160 Y CA -1.340 56.755 58.100 -0.007 0.000 1.079 160 Y CB 1.156 39.614 38.460 -0.003 0.000 1.226 160 Y HN 0.537 nan 8.280 nan 0.000 0.460 161 D N 2.448 122.937 120.400 0.148 0.000 2.346 161 D HA 0.147 4.839 4.640 0.085 0.000 0.267 161 D C -0.746 175.594 176.300 0.067 0.000 1.320 161 D CA 0.381 54.427 54.000 0.076 0.000 0.951 161 D CB 0.669 41.504 40.800 0.058 0.000 1.079 161 D HN 0.157 nan 8.370 nan 0.000 0.509 162 V N 4.439 124.369 119.914 0.027 0.000 2.293 162 V HA 0.118 4.289 4.120 0.085 0.000 0.275 162 V C 0.708 176.796 176.094 -0.009 0.000 1.021 162 V CA -0.605 61.699 62.300 0.006 0.000 0.815 162 V CB 0.853 32.663 31.823 -0.022 0.000 1.025 162 V HN 0.563 nan 8.190 nan 0.000 0.448 163 D N 4.117 124.524 120.400 0.011 0.000 4.230 163 D HA -0.312 4.379 4.640 0.085 0.000 0.138 163 D C 1.484 177.783 176.300 -0.002 0.000 0.772 163 D CA 2.017 56.023 54.000 0.010 0.000 1.136 163 D CB -0.653 40.158 40.800 0.018 0.000 0.547 163 D HN 0.676 nan 8.370 nan 0.000 0.537 164 A N 0.816 123.628 122.820 -0.014 0.000 2.238 164 A HA 0.529 4.900 4.320 0.085 0.000 0.210 164 A C 0.801 178.369 177.584 -0.026 0.000 1.179 164 A CA 1.493 53.520 52.037 -0.017 0.000 0.827 164 A CB 0.109 19.097 19.000 -0.019 0.000 0.856 164 A HN 0.626 nan 8.150 nan 0.000 0.488 165 A N 0.225 123.018 122.820 -0.045 0.000 2.337 165 A HA 0.616 4.987 4.320 0.085 0.000 0.329 165 A C -0.396 177.162 177.584 -0.044 0.000 1.146 165 A CA -0.700 51.299 52.037 -0.062 0.000 0.800 165 A CB 0.561 19.484 19.000 -0.128 0.000 1.220 165 A HN 0.280 nan 8.150 nan 0.000 0.472 166 K N 2.285 122.671 120.400 -0.023 0.000 2.284 166 K HA 0.443 4.815 4.320 0.085 0.000 0.287 166 K C -0.814 175.772 176.600 -0.023 0.000 1.081 166 K CA 0.504 56.785 56.287 -0.010 0.000 0.910 166 K CB 0.687 33.189 32.500 0.002 0.000 1.088 166 K HN 0.704 nan 8.250 nan 0.000 0.478 167 M N 1.686 121.270 119.600 -0.027 0.000 2.383 167 M HA 0.400 4.931 4.480 0.085 0.000 0.325 167 M C 0.199 176.492 176.300 -0.012 0.000 1.092 167 M CA -0.817 54.453 55.300 -0.050 0.000 0.961 167 M CB 2.236 34.755 32.600 -0.134 0.000 1.672 167 M HN 0.667 nan 8.290 nan 0.000 0.438 168 G N 2.832 111.610 108.800 -0.037 0.000 2.481 168 G HA2 0.856 4.867 3.960 0.085 0.000 0.315 168 G HA3 0.856 4.867 3.960 0.085 0.000 0.315 168 G C -1.153 173.691 174.900 -0.095 0.000 1.231 168 G CA -0.774 44.288 45.100 -0.063 0.000 0.968 168 G HN 0.635 nan 8.290 nan 0.000 0.482 169 M N 0.699 120.209 119.600 -0.150 0.000 2.508 169 M HA 0.605 5.137 4.480 0.085 0.000 0.327 169 M C -0.832 175.208 176.300 -0.434 0.000 1.160 169 M CA -0.684 54.468 55.300 -0.248 0.000 0.980 169 M CB 2.249 34.791 32.600 -0.096 0.000 1.693 169 M HN 0.595 nan 8.290 nan 0.000 0.452 170 F N 0.319 120.089 119.950 -0.300 0.000 2.620 170 F HA 0.930 5.508 4.527 0.085 0.000 0.320 170 F C -1.556 174.298 175.800 0.090 0.000 1.069 170 F CA -1.355 56.505 58.000 -0.233 0.000 0.953 170 F CB 1.093 39.930 39.000 -0.272 0.000 1.322 170 F HN 0.425 nan 8.300 nan 0.000 0.479 171 I N 2.747 123.642 120.570 0.542 0.000 2.478 171 I HA 0.337 4.559 4.170 0.085 0.000 0.287 171 I C 0.355 176.809 176.117 0.562 0.000 1.042 171 I CA -0.767 60.796 61.300 0.438 0.000 1.067 171 I CB 1.308 39.503 38.000 0.325 0.000 1.233 171 I HN 1.256 nan 8.210 nan 0.000 0.431 172 C N 4.941 124.603 119.300 0.603 0.000 2.650 172 C HA -0.349 4.162 4.460 0.085 0.000 0.148 172 C C 2.550 177.769 174.990 0.383 0.000 1.104 172 C CA 1.910 61.221 59.018 0.488 0.000 1.084 172 C CB -1.423 26.543 27.740 0.377 0.000 3.217 172 C HN 1.073 nan 8.230 nan 0.000 1.005 173 N N 1.284 120.196 118.700 0.353 0.000 2.364 173 N HA -0.127 4.664 4.740 0.085 0.000 0.183 173 N C 1.048 176.799 175.510 0.401 0.000 1.022 173 N CA 2.071 55.322 53.050 0.335 0.000 0.883 173 N CB -0.723 37.991 38.487 0.379 0.000 0.965 173 N HN 0.771 nan 8.380 nan 0.000 0.438 174 D N 1.105 121.766 120.400 0.436 0.000 2.172 174 D HA -0.230 4.461 4.640 0.085 0.000 0.196 174 D C 1.932 178.332 176.300 0.167 0.000 0.999 174 D CA 1.034 55.283 54.000 0.415 0.000 0.856 174 D CB -0.274 40.830 40.800 0.506 0.000 0.934 174 D HN 0.667 nan 8.370 nan 0.000 0.453 175 R N 0.697 121.182 120.500 -0.026 0.000 2.285 175 R HA 0.027 4.418 4.340 0.085 0.000 0.213 175 R C 1.601 177.951 176.300 0.084 0.000 1.068 175 R CA 0.720 56.712 56.100 -0.180 0.000 1.004 175 R CB -0.126 29.858 30.300 -0.527 0.000 0.873 175 R HN 0.111 nan 8.270 nan 0.000 0.467 176 R N -0.380 120.095 120.500 -0.042 0.000 2.300 176 R HA 0.083 4.474 4.340 0.085 0.000 0.199 176 R C -0.528 175.491 176.300 -0.469 0.000 0.920 176 R CA 0.241 56.165 56.100 -0.293 0.000 1.046 176 R CB 0.217 30.264 30.300 -0.421 0.000 0.984 176 R HN 0.156 nan 8.270 nan 0.000 0.493 177 W N 2.045 123.257 121.300 -0.147 0.000 2.329 177 W HA 0.305 5.014 4.660 0.082 0.000 0.312 177 W C -1.659 174.820 176.519 -0.067 0.000 1.054 177 W CA -2.510 54.721 57.345 -0.190 0.000 1.245 177 W CB 1.112 30.300 29.460 -0.453 0.000 1.255 177 W HN -0.161 nan 8.180 nan 0.000 0.436 178 P HA -0.213 nan 4.420 nan 0.000 0.219 178 P C 0.725 178.056 177.300 0.052 0.000 1.146 178 P CA 1.684 64.799 63.100 0.025 0.000 0.808 178 P CB 0.520 32.167 31.700 -0.088 0.000 0.779 179 E N -0.615 119.615 120.200 0.050 0.000 2.106 179 E HA -0.095 4.306 4.350 0.085 0.000 0.192 179 E C 2.090 178.545 176.600 -0.243 0.000 0.984 179 E CA 1.435 57.808 56.400 -0.045 0.000 0.806 179 E CB -1.148 28.570 29.700 0.029 0.000 0.750 179 E HN 0.213 nan 8.360 nan 0.000 0.458 180 T N 0.105 114.481 114.554 -0.296 0.000 2.607 180 T HA -0.218 4.183 4.350 0.085 0.000 0.267 180 T C 1.302 175.697 174.700 -0.508 0.000 1.049 180 T CA 1.744 63.410 62.100 -0.723 0.000 1.162 180 T CB -0.560 68.067 68.868 -0.402 0.000 0.863 180 T HN 0.324 nan 8.240 nan 0.000 0.424 181 W N 1.193 122.328 121.300 -0.274 0.000 2.358 181 W HA -0.019 4.689 4.660 0.080 0.000 0.303 181 W C 2.835 179.252 176.519 -0.169 0.000 1.208 181 W CA 0.698 57.930 57.345 -0.189 0.000 1.274 181 W CB -0.401 28.957 29.460 -0.170 0.000 1.138 181 W HN 0.078 nan 8.180 nan 0.000 0.515 182 R N 0.584 121.093 120.500 0.016 0.000 2.073 182 R HA -0.095 4.297 4.340 0.085 0.000 0.229 182 R C 1.912 178.170 176.300 -0.071 0.000 1.120 182 R CA 1.680 57.744 56.100 -0.060 0.000 0.967 182 R CB -1.128 29.082 30.300 -0.149 0.000 0.862 182 R HN 0.060 nan 8.270 nan 0.000 0.436 183 V N 0.896 120.735 119.914 -0.124 0.000 2.278 183 V HA -0.345 3.826 4.120 0.085 0.000 0.251 183 V C 2.320 178.398 176.094 -0.028 0.000 1.062 183 V CA 2.421 64.675 62.300 -0.076 0.000 1.038 183 V CB -0.453 31.313 31.823 -0.094 0.000 0.646 183 V HN 0.382 nan 8.190 nan 0.000 0.447 184 M N -0.281 119.284 119.600 -0.059 0.000 2.288 184 M HA 0.025 4.556 4.480 0.085 0.000 0.266 184 M C 2.303 178.632 176.300 0.050 0.000 1.072 184 M CA 1.593 56.880 55.300 -0.020 0.000 1.132 184 M CB -0.756 31.799 32.600 -0.074 0.000 1.386 184 M HN 0.480 nan 8.290 nan 0.000 0.432 185 G N 0.970 109.831 108.800 0.102 0.000 2.446 185 G HA2 -0.201 3.810 3.960 0.085 0.000 0.217 185 G HA3 -0.201 3.810 3.960 0.085 0.000 0.217 185 G C 1.448 176.530 174.900 0.303 0.000 1.168 185 G CA 0.737 45.971 45.100 0.223 0.000 0.771 185 G HN 0.355 nan 8.290 nan 0.000 0.551 186 L N -0.327 121.029 121.223 0.221 0.000 2.362 186 L HA 0.061 4.452 4.340 0.085 0.000 0.219 186 L C 2.302 179.254 176.870 0.136 0.000 1.134 186 L CA 0.815 55.785 54.840 0.216 0.000 0.807 186 L CB -0.009 42.096 42.059 0.077 0.000 0.927 186 L HN 0.158 nan 8.230 nan 0.000 0.447 187 K N -0.024 120.426 120.400 0.083 0.000 2.437 187 K HA 0.218 4.589 4.320 0.085 0.000 0.198 187 K C 1.057 177.678 176.600 0.035 0.000 1.024 187 K CA 0.504 56.816 56.287 0.041 0.000 1.148 187 K CB 0.395 32.896 32.500 0.002 0.000 0.860 187 K HN 0.267 nan 8.250 nan 0.000 0.515 188 G N 1.398 110.231 108.800 0.056 0.000 2.147 188 G HA2 -0.312 3.700 3.960 0.085 0.000 0.244 188 G HA3 -0.312 3.700 3.960 0.085 0.000 0.244 188 G C 0.204 175.122 174.900 0.030 0.000 1.005 188 G CA 0.012 45.131 45.100 0.032 0.000 0.713 188 G HN 0.460 nan 8.290 nan 0.000 0.515 189 A N -0.620 122.224 122.820 0.039 0.000 2.540 189 A HA 0.558 4.929 4.320 0.085 0.000 0.239 189 A C 1.058 178.685 177.584 0.072 0.000 1.061 189 A CA 1.362 53.423 52.037 0.040 0.000 0.758 189 A CB 0.235 19.256 19.000 0.035 0.000 0.991 189 A HN 0.589 nan 8.150 nan 0.000 0.502 190 E N 1.065 121.312 120.200 0.078 0.000 2.340 190 E HA 0.233 4.634 4.350 0.085 0.000 0.198 190 E C -0.470 176.260 176.600 0.218 0.000 0.961 190 E CA 0.463 56.950 56.400 0.144 0.000 0.905 190 E CB 0.350 30.116 29.700 0.110 0.000 0.884 190 E HN 0.747 nan 8.360 nan 0.000 0.491 191 I N 1.395 122.035 120.570 0.117 0.000 2.533 191 I HA 0.363 4.585 4.170 0.085 0.000 0.290 191 I C -0.929 175.232 176.117 0.073 0.000 1.056 191 I CA -0.629 60.745 61.300 0.124 0.000 1.057 191 I CB 2.290 40.280 38.000 -0.018 0.000 1.240 191 I HN -0.130 nan 8.210 nan 0.000 0.423 192 I N 6.096 126.749 120.570 0.137 0.000 2.410 192 I HA 0.440 4.662 4.170 0.085 0.000 0.286 192 I C -0.429 175.763 176.117 0.125 0.000 1.009 192 I CA -0.410 60.925 61.300 0.059 0.000 1.111 192 I CB 1.400 39.372 38.000 -0.046 0.000 1.262 192 I HN 0.702 nan 8.210 nan 0.000 0.443 193 C N 3.213 122.493 119.300 -0.032 0.000 2.971 193 C HA 1.086 5.597 4.460 0.085 0.000 0.310 193 C C 0.151 174.770 174.990 -0.619 0.000 1.285 193 C CA -0.555 58.393 59.018 -0.117 0.000 1.593 193 C CB 0.987 28.734 27.740 0.013 0.000 2.076 193 C HN 1.023 nan 8.230 nan 0.000 0.472 194 G N -0.466 107.918 108.800 -0.692 0.000 2.315 194 G HA2 0.695 4.706 3.960 0.085 0.000 0.294 194 G HA3 0.695 4.706 3.960 0.085 0.000 0.294 194 G C -0.835 173.891 174.900 -0.290 0.000 1.300 194 G CA 0.175 44.766 45.100 -0.848 0.000 0.843 194 G HN 1.782 nan 8.290 nan 0.000 0.527 195 G N -1.772 107.008 108.800 -0.035 0.000 3.015 195 G HA2 1.020 5.031 3.960 0.085 0.000 0.281 195 G HA3 1.020 5.031 3.960 0.085 0.000 0.281 195 G C -1.347 173.790 174.900 0.394 0.000 1.386 195 G CA -0.207 45.016 45.100 0.205 0.000 0.959 195 G HN 1.942 nan 8.290 nan 0.000 0.522 196 Y N -2.320 118.078 120.300 0.163 0.000 2.620 196 Y HA 0.647 5.249 4.550 0.086 0.000 0.331 196 Y C -1.630 174.270 175.900 -0.001 0.000 1.173 196 Y CA -1.734 56.441 58.100 0.125 0.000 1.076 196 Y CB 0.803 39.363 38.460 0.167 0.000 1.336 196 Y HN 0.393 nan 8.280 nan 0.000 0.459 197 N N 0.952 119.644 118.700 -0.013 0.000 2.483 197 N HA 0.575 5.366 4.740 0.085 0.000 0.267 197 N C -1.580 173.800 175.510 -0.216 0.000 0.998 197 N CA -0.692 52.192 53.050 -0.277 0.000 0.918 197 N CB 2.100 40.147 38.487 -0.733 0.000 1.215 197 N HN 0.689 nan 8.380 nan 0.000 0.500 198 T N 2.688 117.212 114.554 -0.050 0.000 2.864 198 T HA 0.391 4.792 4.350 0.085 0.000 0.310 198 T C -2.649 171.991 174.700 -0.100 0.000 1.040 198 T CA -1.410 60.669 62.100 -0.035 0.000 0.977 198 T CB 1.328 70.224 68.868 0.047 0.000 0.976 198 T HN 0.178 nan 8.240 nan 0.000 0.459 199 P HA 0.121 nan 4.420 nan 0.000 0.268 199 P C 1.163 178.456 177.300 -0.010 0.000 1.205 199 P CA -0.229 62.792 63.100 -0.130 0.000 0.771 199 P CB 0.442 32.078 31.700 -0.107 0.000 0.858 200 T N -1.773 112.784 114.554 0.005 0.000 3.113 200 T HA -0.053 4.348 4.350 0.085 0.000 0.256 200 T C 0.590 175.391 174.700 0.168 0.000 1.131 200 T CA 0.699 62.836 62.100 0.061 0.000 1.074 200 T CB -0.572 68.314 68.868 0.029 0.000 0.944 200 T HN 0.460 nan 8.240 nan 0.000 0.516 201 H N 1.183 120.323 119.070 0.117 0.000 2.469 201 H HA 0.430 5.038 4.556 0.086 0.000 0.342 201 H C -1.176 174.322 175.328 0.284 0.000 1.115 201 H CA -0.780 55.395 56.048 0.211 0.000 1.204 201 H CB 1.242 31.174 29.762 0.284 0.000 1.492 201 H HN 0.211 nan 8.280 nan 0.000 0.499 202 N N 6.081 124.528 118.700 -0.421 0.000 2.576 202 N HA 0.151 4.942 4.740 0.085 0.000 0.269 202 N C -2.425 172.754 175.510 -0.551 0.000 1.058 202 N CA -1.782 51.063 53.050 -0.342 0.000 0.860 202 N CB 2.214 40.655 38.487 -0.078 0.000 1.249 202 N HN 0.354 nan 8.380 nan 0.000 0.525 203 P HA -0.056 nan 4.420 nan 0.000 0.215 203 P C -1.450 175.751 177.300 -0.165 0.000 1.153 203 P CA 1.260 64.135 63.100 -0.374 0.000 0.853 203 P CB -0.445 31.030 31.700 -0.374 0.000 0.788 204 P HA -0.048 nan 4.420 nan 0.000 0.217 204 P C 0.269 177.515 177.300 -0.089 0.000 1.150 204 P CA 1.450 64.511 63.100 -0.066 0.000 0.832 204 P CB -0.021 31.654 31.700 -0.042 0.000 0.787 205 V N 0.535 120.373 119.914 -0.127 0.000 2.384 205 V HA 0.181 4.353 4.120 0.085 0.000 0.257 205 V C -1.986 174.016 176.094 -0.152 0.000 0.969 205 V CA -0.949 61.238 62.300 -0.188 0.000 0.910 205 V CB 1.268 32.911 31.823 -0.298 0.000 1.150 205 V HN -0.024 nan 8.190 nan 0.000 0.481 206 P HA -0.128 nan 4.420 nan 0.000 0.226 206 P C 1.617 178.982 177.300 0.107 0.000 1.153 206 P CA 0.749 63.877 63.100 0.047 0.000 0.777 206 P CB 0.220 32.014 31.700 0.158 0.000 0.794 207 Q N -0.638 119.187 119.800 0.042 0.000 2.541 207 Q HA -0.159 4.232 4.340 0.085 0.000 0.215 207 Q C 0.672 176.852 176.000 0.301 0.000 0.977 207 Q CA 1.354 57.241 55.803 0.140 0.000 0.934 207 Q CB -1.238 27.544 28.738 0.074 0.000 0.988 207 Q HN 0.509 nan 8.270 nan 0.000 0.521 208 H N -0.135 118.996 119.070 0.101 0.000 2.594 208 H HA 0.122 4.728 4.556 0.085 0.000 0.279 208 H C 0.516 175.830 175.328 -0.024 0.000 1.042 208 H CA -0.457 55.597 56.048 0.011 0.000 1.177 208 H CB 0.735 30.548 29.762 0.086 0.000 1.524 208 H HN 0.192 nan 8.280 nan 0.000 0.537 209 D N 0.711 121.239 120.400 0.214 0.000 2.117 209 D HA -0.162 4.529 4.640 0.085 0.000 0.197 209 D C 2.096 178.475 176.300 0.132 0.000 0.987 209 D CA 1.175 55.288 54.000 0.188 0.000 0.829 209 D CB -0.217 40.736 40.800 0.256 0.000 0.961 209 D HN 0.695 nan 8.370 nan 0.000 0.460 210 H N -0.104 119.006 119.070 0.067 0.000 2.556 210 H HA 0.064 4.672 4.556 0.086 0.000 0.268 210 H C 1.424 176.743 175.328 -0.015 0.000 0.996 210 H CA 0.303 56.364 56.048 0.022 0.000 1.157 210 H CB -0.485 29.282 29.762 0.007 0.000 1.355 210 H HN 0.183 nan 8.280 nan 0.000 0.597 211 L N 0.835 121.806 121.223 -0.421 0.000 2.700 211 L HA 0.133 4.525 4.340 0.085 0.000 0.234 211 L C 1.565 178.315 176.870 -0.201 0.000 1.156 211 L CA -0.081 54.522 54.840 -0.395 0.000 0.946 211 L CB 0.231 41.892 42.059 -0.662 0.000 1.216 211 L HN 0.084 nan 8.230 nan 0.000 0.493 212 T N -0.804 113.720 114.554 -0.050 0.000 2.708 212 T HA -0.207 4.194 4.350 0.085 0.000 0.266 212 T C 2.120 176.863 174.700 0.072 0.000 1.037 212 T CA 2.019 64.139 62.100 0.033 0.000 1.146 212 T CB 0.003 68.895 68.868 0.041 0.000 0.865 212 T HN 0.329 nan 8.240 nan 0.000 0.435 213 S N 0.556 116.306 115.700 0.083 0.000 2.368 213 S HA -0.119 4.403 4.470 0.085 0.000 0.225 213 S C 1.793 176.519 174.600 0.209 0.000 1.030 213 S CA 1.075 59.394 58.200 0.198 0.000 0.999 213 S CB -0.646 62.676 63.200 0.203 0.000 0.844 213 S HN 0.415 nan 8.310 nan 0.000 0.459 214 F N 2.657 122.584 119.950 -0.038 0.000 2.063 214 F HA -0.195 4.384 4.527 0.087 0.000 0.298 214 F C 2.364 178.121 175.800 -0.072 0.000 1.109 214 F CA 2.494 60.427 58.000 -0.112 0.000 1.212 214 F CB -0.928 37.915 39.000 -0.261 0.000 0.973 214 F HN 0.357 nan 8.300 nan 0.000 0.480 215 H N -1.225 117.727 119.070 -0.198 0.000 2.389 215 H HA -0.129 4.480 4.556 0.087 0.000 0.299 215 H C 2.410 177.585 175.328 -0.255 0.000 1.081 215 H CA 1.641 57.482 56.048 -0.345 0.000 1.345 215 H CB -1.124 28.541 29.762 -0.161 0.000 1.393 215 H HN 0.537 nan 8.280 nan 0.000 0.520 216 H N 0.804 119.824 119.070 -0.083 0.000 2.321 216 H HA -0.081 4.526 4.556 0.085 0.000 0.300 216 H C 2.069 177.300 175.328 -0.163 0.000 1.087 216 H CA 1.383 57.346 56.048 -0.140 0.000 1.319 216 H CB 0.003 29.688 29.762 -0.128 0.000 1.379 216 H HN 0.221 nan 8.280 nan 0.000 0.501 217 L N 0.112 121.128 121.223 -0.345 0.000 2.044 217 L HA -0.158 4.234 4.340 0.085 0.000 0.205 217 L C 2.878 179.526 176.870 -0.369 0.000 1.075 217 L CA 0.392 55.002 54.840 -0.383 0.000 0.747 217 L CB -0.459 41.489 42.059 -0.183 0.000 0.903 217 L HN 0.226 nan 8.230 nan 0.000 0.435 218 L N 0.030 120.997 121.223 -0.427 0.000 2.010 218 L HA -0.315 4.076 4.340 0.085 0.000 0.219 218 L C 2.638 179.265 176.870 -0.405 0.000 1.077 218 L CA 2.087 56.648 54.840 -0.465 0.000 0.773 218 L CB -0.746 40.909 42.059 -0.673 0.000 0.892 218 L HN 0.158 nan 8.230 nan 0.000 0.436 219 S N -1.147 114.318 115.700 -0.391 0.000 2.356 219 S HA -0.183 4.339 4.470 0.085 0.000 0.223 219 S C 1.888 176.205 174.600 -0.472 0.000 1.032 219 S CA 1.689 59.660 58.200 -0.381 0.000 1.005 219 S CB -0.277 62.759 63.200 -0.274 0.000 0.867 219 S HN 0.395 nan 8.310 nan 0.000 0.449 220 M N 1.540 120.906 119.600 -0.391 0.000 2.067 220 M HA -0.101 4.431 4.480 0.085 0.000 0.260 220 M C 2.285 178.306 176.300 -0.465 0.000 1.069 220 M CA 1.527 56.626 55.300 -0.334 0.000 1.117 220 M CB -1.571 30.895 32.600 -0.222 0.000 1.334 220 M HN 0.369 nan 8.290 nan 0.000 0.407 221 Q N -0.180 119.402 119.800 -0.364 0.000 2.050 221 Q HA -0.088 4.303 4.340 0.085 0.000 0.202 221 Q C 2.272 178.078 176.000 -0.322 0.000 0.980 221 Q CA 1.740 57.366 55.803 -0.295 0.000 0.840 221 Q CB -0.288 28.306 28.738 -0.239 0.000 0.898 221 Q HN 0.583 nan 8.270 nan 0.000 0.424 222 A N 0.990 123.581 122.820 -0.383 0.000 1.877 222 A HA -0.121 4.250 4.320 0.085 0.000 0.216 222 A C 2.313 179.573 177.584 -0.539 0.000 1.186 222 A CA 1.679 53.512 52.037 -0.340 0.000 0.620 222 A CB -1.350 17.449 19.000 -0.336 0.000 0.822 222 A HN 0.487 nan 8.150 nan 0.000 0.443 223 G N -0.749 107.413 108.800 -1.062 0.000 2.476 223 G HA2 -0.217 3.794 3.960 0.085 0.000 0.218 223 G HA3 -0.217 3.794 3.960 0.085 0.000 0.218 223 G C 1.880 176.170 174.900 -1.016 0.000 1.164 223 G CA 1.443 45.479 45.100 -1.773 0.000 0.768 223 G HN 0.478 nan 8.290 nan 0.000 0.560 224 S N -0.418 114.799 115.700 -0.805 0.000 2.356 224 S HA -0.128 4.394 4.470 0.085 0.000 0.223 224 S C 1.993 176.542 174.600 -0.086 0.000 1.032 224 S CA 1.343 59.408 58.200 -0.226 0.000 1.005 224 S CB -0.428 62.691 63.200 -0.135 0.000 0.867 224 S HN 0.535 nan 8.310 nan 0.000 0.449 225 Y N 2.228 122.404 120.300 -0.208 0.000 2.145 225 Y HA -0.153 4.449 4.550 0.087 0.000 0.286 225 Y C 2.224 178.160 175.900 0.060 0.000 1.145 225 Y CA 1.729 59.795 58.100 -0.057 0.000 1.148 225 Y CB -0.727 37.701 38.460 -0.054 0.000 0.981 225 Y HN 0.268 nan 8.280 nan 0.000 0.507 226 Q N -0.331 119.257 119.800 -0.353 0.000 2.291 226 Q HA -0.132 4.259 4.340 0.085 0.000 0.205 226 Q C 1.042 176.752 176.000 -0.484 0.000 0.970 226 Q CA 1.611 56.952 55.803 -0.770 0.000 0.876 226 Q CB -0.115 28.268 28.738 -0.591 0.000 0.935 226 Q HN 0.622 nan 8.270 nan 0.000 0.455 227 N N -1.314 117.305 118.700 -0.135 0.000 2.184 227 N HA 0.150 4.941 4.740 0.085 0.000 0.206 227 N C 0.101 175.640 175.510 0.049 0.000 1.151 227 N CA 0.406 53.505 53.050 0.081 0.000 0.878 227 N CB 1.445 40.036 38.487 0.173 0.000 1.014 227 N HN 0.197 nan 8.380 nan 0.000 0.512 228 G N 0.551 109.371 108.800 0.033 0.000 2.323 228 G HA2 -0.190 3.821 3.960 0.085 0.000 0.292 228 G HA3 -0.190 3.821 3.960 0.085 0.000 0.292 228 G C -0.120 174.782 174.900 0.005 0.000 1.040 228 G CA 0.456 45.564 45.100 0.013 0.000 0.942 228 G HN 0.535 nan 8.290 nan 0.000 0.506 229 A N -0.655 122.193 122.820 0.047 0.000 2.337 229 A HA 0.734 5.106 4.320 0.085 0.000 0.329 229 A C 0.043 177.686 177.584 0.097 0.000 1.146 229 A CA -0.868 51.246 52.037 0.128 0.000 0.800 229 A CB 0.869 20.013 19.000 0.240 0.000 1.220 229 A HN 0.608 nan 8.150 nan 0.000 0.472 230 W N 1.914 123.279 121.300 0.109 0.000 2.210 230 W HA 0.401 5.112 4.660 0.085 0.000 0.330 230 W C 0.869 177.492 176.519 0.173 0.000 1.334 230 W CA 0.935 58.346 57.345 0.110 0.000 1.227 230 W CB 0.777 30.276 29.460 0.065 0.000 1.178 230 W HN 0.787 nan 8.180 nan 0.000 0.560 231 S N 1.486 117.438 115.700 0.420 0.000 2.634 231 S HA 0.964 5.485 4.470 0.085 0.000 0.296 231 S C -0.852 173.972 174.600 0.374 0.000 1.104 231 S CA -1.098 57.367 58.200 0.441 0.000 0.920 231 S CB 2.220 65.812 63.200 0.654 0.000 1.111 231 S HN 0.859 nan 8.310 nan 0.000 0.493 232 A N 0.213 123.253 122.820 0.368 0.000 2.459 232 A HA 0.867 5.238 4.320 0.085 0.000 0.296 232 A C -0.727 177.077 177.584 0.368 0.000 1.039 232 A CA -0.492 51.729 52.037 0.306 0.000 0.698 232 A CB 1.224 20.355 19.000 0.218 0.000 1.261 232 A HN 1.833 nan 8.150 nan 0.000 0.405 233 A N 1.506 124.570 122.820 0.407 0.000 2.340 233 A HA 0.762 5.134 4.320 0.085 0.000 0.297 233 A C -0.021 177.876 177.584 0.522 0.000 1.195 233 A CA 0.178 52.558 52.037 0.573 0.000 0.769 233 A CB 0.719 20.135 19.000 0.693 0.000 1.163 233 A HN 2.261 nan 8.150 nan 0.000 0.472 234 A N 2.410 125.440 122.820 0.349 0.000 2.294 234 A HA 0.654 5.025 4.320 0.085 0.000 0.316 234 A C 0.676 178.137 177.584 -0.205 0.000 1.359 234 A CA 0.184 52.303 52.037 0.137 0.000 0.956 234 A CB 0.028 19.090 19.000 0.102 0.000 1.155 234 A HN 1.493 nan 8.150 nan 0.000 0.544 235 G N 1.352 109.871 108.800 -0.468 0.000 2.444 235 G HA2 0.457 4.468 3.960 0.085 0.000 0.268 235 G HA3 0.457 4.468 3.960 0.085 0.000 0.268 235 G C -0.120 174.524 174.900 -0.426 0.000 1.203 235 G CA -0.519 43.940 45.100 -1.069 0.000 0.835 235 G HN 0.791 nan 8.290 nan 0.000 0.543 236 K N 0.632 120.798 120.400 -0.390 0.000 2.240 236 K HA 0.535 4.906 4.320 0.085 0.000 0.271 236 K C -0.108 176.384 176.600 -0.180 0.000 1.018 236 K CA -0.640 55.539 56.287 -0.180 0.000 0.874 236 K CB 1.232 33.675 32.500 -0.095 0.000 1.098 236 K HN 0.492 nan 8.250 nan 0.000 0.458 237 V N 0.696 120.544 119.914 -0.109 0.000 3.167 237 V HA 0.952 5.124 4.120 0.085 0.000 0.310 237 V C 0.113 176.173 176.094 -0.056 0.000 1.207 237 V CA 0.152 62.401 62.300 -0.085 0.000 1.059 237 V CB 0.884 32.676 31.823 -0.052 0.000 1.079 237 V HN 1.060 nan 8.190 nan 0.000 0.446 238 G N 0.972 109.742 108.800 -0.050 0.000 2.725 238 G HA2 0.008 4.019 3.960 0.085 0.000 0.220 238 G HA3 0.008 4.019 3.960 0.085 0.000 0.220 238 G C -0.514 174.356 174.900 -0.050 0.000 1.357 238 G CA 0.076 45.154 45.100 -0.038 0.000 0.866 238 G HN 2.104 nan 8.290 nan 0.000 0.548 239 M N 1.164 120.743 119.600 -0.034 0.000 2.220 239 M HA 0.537 5.068 4.480 0.085 0.000 0.343 239 M C 0.165 176.452 176.300 -0.022 0.000 1.470 239 M CA 0.439 55.717 55.300 -0.037 0.000 1.161 239 M CB 0.240 32.829 32.600 -0.019 0.000 1.737 239 M HN 0.527 nan 8.290 nan 0.000 0.464 240 E N 3.928 124.103 120.200 -0.043 0.000 2.191 240 E HA 0.178 4.579 4.350 0.085 0.000 0.263 240 E C -0.642 175.966 176.600 0.013 0.000 0.881 240 E CA -0.297 56.100 56.400 -0.006 0.000 0.757 240 E CB 0.744 30.429 29.700 -0.025 0.000 1.147 240 E HN 0.671 nan 8.360 nan 0.000 0.414 241 E N 2.610 122.867 120.200 0.094 0.000 2.269 241 E HA -0.286 4.116 4.350 0.085 0.000 0.223 241 E C 0.591 177.262 176.600 0.119 0.000 1.244 241 E CA 1.230 57.737 56.400 0.178 0.000 0.713 241 E CB -1.604 28.306 29.700 0.351 0.000 1.178 241 E HN 1.076 nan 8.360 nan 0.000 0.370 242 G N -1.336 107.500 108.800 0.059 0.000 2.205 242 G HA2 -0.388 3.623 3.960 0.085 0.000 0.261 242 G HA3 -0.388 3.623 3.960 0.085 0.000 0.261 242 G C 0.420 175.294 174.900 -0.042 0.000 0.980 242 G CA 0.358 45.479 45.100 0.035 0.000 0.632 242 G HN 0.769 nan 8.290 nan 0.000 0.533 243 C N 1.413 120.638 119.300 -0.125 0.000 2.298 243 C HA 0.837 5.348 4.460 0.085 0.000 0.323 243 C C 0.587 175.436 174.990 -0.235 0.000 1.284 243 C CA -0.798 58.042 59.018 -0.297 0.000 1.577 243 C CB 0.180 27.583 27.740 -0.562 0.000 2.249 243 C HN 0.605 nan 8.230 nan 0.000 0.497 244 M N 7.016 126.497 119.600 -0.198 0.000 2.162 244 M HA 0.556 5.087 4.480 0.085 0.000 0.356 244 M C -1.092 175.115 176.300 -0.155 0.000 1.303 244 M CA 0.220 55.440 55.300 -0.134 0.000 1.116 244 M CB 0.301 32.855 32.600 -0.076 0.000 1.632 244 M HN 0.628 nan 8.290 nan 0.000 0.469 245 L N 5.126 126.267 121.223 -0.136 0.000 2.334 245 L HA 0.547 4.938 4.340 0.085 0.000 0.273 245 L C -0.570 176.253 176.870 -0.078 0.000 1.013 245 L CA -1.305 53.454 54.840 -0.135 0.000 0.816 245 L CB 1.391 43.345 42.059 -0.175 0.000 1.278 245 L HN 0.633 nan 8.230 nan 0.000 0.431 246 L N 1.473 122.667 121.223 -0.049 0.000 2.490 246 L HA 0.344 4.736 4.340 0.085 0.000 0.274 246 L C 0.791 177.670 176.870 0.016 0.000 1.201 246 L CA 0.736 55.559 54.840 -0.028 0.000 0.869 246 L CB 0.908 42.944 42.059 -0.038 0.000 1.123 246 L HN 0.694 nan 8.230 nan 0.000 0.484 247 G N 1.353 110.148 108.800 -0.008 0.000 3.086 247 G HA2 0.151 4.162 3.960 0.085 0.000 0.159 247 G HA3 0.151 4.162 3.960 0.085 0.000 0.159 247 G C -0.285 174.756 174.900 0.235 0.000 1.654 247 G CA 0.153 45.296 45.100 0.072 0.000 1.078 247 G HN 0.874 nan 8.290 nan 0.000 0.558 248 H N -1.000 118.163 119.070 0.155 0.000 2.839 248 H HA -0.123 4.484 4.556 0.085 0.000 0.298 248 H C 0.755 176.295 175.328 0.353 0.000 1.224 248 H CA -0.121 56.059 56.048 0.220 0.000 1.144 248 H CB -1.974 27.930 29.762 0.236 0.000 1.372 248 H HN 0.321 nan 8.280 nan 0.000 0.408 249 S N -0.244 115.700 115.700 0.408 0.000 2.576 249 S HA 0.466 4.988 4.470 0.085 0.000 0.272 249 S C 0.987 175.767 174.600 0.300 0.000 1.352 249 S CA 0.215 58.658 58.200 0.406 0.000 1.021 249 S CB 1.487 64.840 63.200 0.256 0.000 0.887 249 S HN 0.798 nan 8.310 nan 0.000 0.542 250 C N 0.424 119.896 119.300 0.287 0.000 3.292 250 C HA 0.703 5.214 4.460 0.085 0.000 0.338 250 C C -1.274 173.835 174.990 0.198 0.000 1.323 250 C CA -1.154 57.980 59.018 0.194 0.000 1.232 250 C CB -0.470 27.351 27.740 0.135 0.000 1.517 250 C HN 0.767 nan 8.230 nan 0.000 0.470 251 I N 1.366 122.036 120.570 0.166 0.000 2.530 251 I HA 0.772 4.994 4.170 0.085 0.000 0.297 251 I C -0.593 175.636 176.117 0.187 0.000 1.011 251 I CA -0.785 60.636 61.300 0.202 0.000 1.107 251 I CB 2.035 40.155 38.000 0.200 0.000 1.285 251 I HN 0.616 nan 8.210 nan 0.000 0.436 252 V N 3.995 124.044 119.914 0.225 0.000 2.709 252 V HA 0.639 4.810 4.120 0.085 0.000 0.308 252 V C 0.113 176.261 176.094 0.090 0.000 1.062 252 V CA -0.676 61.695 62.300 0.119 0.000 0.901 252 V CB 1.788 33.645 31.823 0.056 0.000 1.003 252 V HN 0.869 nan 8.190 nan 0.000 0.425 253 A N 5.432 128.157 122.820 -0.159 0.000 2.287 253 A HA 0.677 5.048 4.320 0.085 0.000 0.273 253 A C -1.688 175.524 177.584 -0.620 0.000 1.091 253 A CA -1.385 50.196 52.037 -0.760 0.000 0.817 253 A CB 0.181 18.784 19.000 -0.662 0.000 1.069 253 A HN 0.684 nan 8.150 nan 0.000 0.492 254 P HA -0.131 nan 4.420 nan 0.000 0.223 254 P C 1.280 178.486 177.300 -0.158 0.000 1.144 254 P CA 2.040 64.888 63.100 -0.420 0.000 0.783 254 P CB -0.047 31.394 31.700 -0.431 0.000 0.771 255 T N -5.976 108.466 114.554 -0.187 0.000 3.081 255 T HA 0.270 4.672 4.350 0.085 0.000 0.255 255 T C 1.591 176.239 174.700 -0.087 0.000 1.113 255 T CA 0.624 62.690 62.100 -0.056 0.000 1.082 255 T CB -0.665 68.121 68.868 -0.136 0.000 0.939 255 T HN 0.212 nan 8.240 nan 0.000 0.506 256 G N 1.183 109.910 108.800 -0.121 0.000 2.157 256 G HA2 -0.202 3.809 3.960 0.085 0.000 0.239 256 G HA3 -0.202 3.809 3.960 0.085 0.000 0.239 256 G C -0.316 174.491 174.900 -0.155 0.000 0.982 256 G CA -0.197 44.819 45.100 -0.141 0.000 0.650 256 G HN 0.631 nan 8.290 nan 0.000 0.527 257 E N 0.092 120.203 120.200 -0.148 0.000 2.259 257 E HA 0.454 4.856 4.350 0.085 0.000 0.281 257 E C 0.573 177.131 176.600 -0.071 0.000 1.037 257 E CA -0.502 55.831 56.400 -0.112 0.000 0.854 257 E CB 1.090 30.729 29.700 -0.102 0.000 1.051 257 E HN 0.406 nan 8.360 nan 0.000 0.409 258 I N 4.048 124.584 120.570 -0.056 0.000 2.494 258 I HA -0.080 4.142 4.170 0.085 0.000 0.289 258 I C 1.302 177.426 176.117 0.012 0.000 1.106 258 I CA 0.010 61.297 61.300 -0.021 0.000 1.369 258 I CB 0.436 38.409 38.000 -0.046 0.000 1.410 258 I HN 0.485 nan 8.210 nan 0.000 0.523 259 V N 3.361 123.313 119.914 0.063 0.000 3.590 259 V HA 0.538 4.709 4.120 0.085 0.000 0.265 259 V C 0.693 176.838 176.094 0.085 0.000 1.239 259 V CA 0.419 62.773 62.300 0.089 0.000 1.117 259 V CB -0.035 31.887 31.823 0.165 0.000 0.818 259 V HN 0.687 nan 8.190 nan 0.000 0.451 260 A N 0.502 123.372 122.820 0.083 0.000 2.517 260 A HA 0.841 5.212 4.320 0.085 0.000 0.297 260 A C -1.655 175.968 177.584 0.065 0.000 1.050 260 A CA -0.472 51.608 52.037 0.072 0.000 0.694 260 A CB 2.214 21.265 19.000 0.085 0.000 1.277 260 A HN 0.586 nan 8.150 nan 0.000 0.400 261 L N 1.668 122.921 121.223 0.050 0.000 2.455 261 L HA 0.756 5.148 4.340 0.085 0.000 0.264 261 L C 0.348 177.261 176.870 0.072 0.000 0.968 261 L CA 0.192 55.056 54.840 0.041 0.000 0.827 261 L CB 2.377 44.412 42.059 -0.040 0.000 1.317 261 L HN 0.972 nan 8.230 nan 0.000 0.407 262 T N -0.440 114.184 114.554 0.117 0.000 2.904 262 T HA 0.456 4.857 4.350 0.085 0.000 0.290 262 T C 0.757 175.553 174.700 0.159 0.000 1.018 262 T CA 0.256 62.434 62.100 0.130 0.000 1.075 262 T CB 1.083 70.035 68.868 0.140 0.000 0.986 262 T HN 0.816 nan 8.240 nan 0.000 0.523 263 T N -2.233 112.396 114.554 0.124 0.000 2.954 263 T HA 0.227 4.628 4.350 0.085 0.000 0.252 263 T C 1.071 175.827 174.700 0.094 0.000 0.983 263 T CA 0.305 62.479 62.100 0.123 0.000 0.941 263 T CB -0.290 68.632 68.868 0.090 0.000 1.141 263 T HN 0.947 nan 8.240 nan 0.000 0.500 264 T N 0.624 115.225 114.554 0.078 0.000 2.902 264 T HA 0.617 5.018 4.350 0.085 0.000 0.280 264 T C 0.397 175.129 174.700 0.053 0.000 0.992 264 T CA -0.947 61.187 62.100 0.056 0.000 1.015 264 T CB 0.887 69.783 68.868 0.045 0.000 1.044 264 T HN 0.202 nan 8.240 nan 0.000 0.520 265 L N 1.135 122.377 121.223 0.033 0.000 3.036 265 L HA 0.440 4.831 4.340 0.085 0.000 0.237 265 L C 0.552 177.432 176.870 0.016 0.000 1.319 265 L CA -0.172 54.679 54.840 0.020 0.000 1.112 265 L CB -0.591 41.470 42.059 0.004 0.000 1.480 265 L HN 0.751 nan 8.230 nan 0.000 0.506 266 E N -1.173 119.042 120.200 0.025 0.000 2.440 266 E HA 0.277 4.678 4.350 0.085 0.000 0.263 266 E C -1.035 175.582 176.600 0.029 0.000 0.938 266 E CA -1.101 55.312 56.400 0.022 0.000 0.831 266 E CB 1.211 30.924 29.700 0.023 0.000 1.456 266 E HN -0.028 nan 8.360 nan 0.000 0.427 267 D N 1.925 122.341 120.400 0.027 0.000 2.531 267 D HA 0.048 4.739 4.640 0.085 0.000 0.239 267 D C -0.653 175.673 176.300 0.044 0.000 1.144 267 D CA 1.224 55.245 54.000 0.035 0.000 0.869 267 D CB 0.361 41.176 40.800 0.025 0.000 1.160 267 D HN 0.238 nan 8.370 nan 0.000 0.484 268 E N 1.207 121.442 120.200 0.059 0.000 2.343 268 E HA 0.273 4.674 4.350 0.085 0.000 0.286 268 E C -1.640 175.002 176.600 0.070 0.000 0.915 268 E CA -0.605 55.831 56.400 0.060 0.000 0.784 268 E CB 1.514 31.252 29.700 0.062 0.000 1.251 268 E HN 0.085 nan 8.360 nan 0.000 0.407 269 V N 5.541 125.491 119.914 0.061 0.000 2.481 269 V HA 0.516 4.687 4.120 0.085 0.000 0.286 269 V C 0.294 176.418 176.094 0.050 0.000 1.042 269 V CA -0.410 61.923 62.300 0.055 0.000 0.928 269 V CB 1.059 32.908 31.823 0.043 0.000 0.986 269 V HN 0.503 nan 8.190 nan 0.000 0.462 270 I N 2.022 122.624 120.570 0.052 0.000 2.785 270 I HA 0.950 5.171 4.170 0.085 0.000 0.302 270 I C -0.138 176.006 176.117 0.045 0.000 1.069 270 I CA -0.489 60.843 61.300 0.054 0.000 1.045 270 I CB 2.593 40.636 38.000 0.072 0.000 1.236 270 I HN 0.642 nan 8.210 nan 0.000 0.429 271 T N 1.024 115.603 114.554 0.042 0.000 2.901 271 T HA 0.932 5.334 4.350 0.085 0.000 0.293 271 T C -0.684 174.040 174.700 0.039 0.000 1.084 271 T CA -0.803 61.316 62.100 0.032 0.000 1.008 271 T CB 1.981 70.860 68.868 0.018 0.000 1.170 271 T HN 1.367 nan 8.240 nan 0.000 0.509 272 A N 0.543 123.375 122.820 0.021 0.000 2.555 272 A HA 0.817 5.189 4.320 0.085 0.000 0.297 272 A C -0.297 177.254 177.584 -0.054 0.000 1.060 272 A CA -0.589 51.460 52.037 0.021 0.000 0.710 272 A CB 0.876 19.925 19.000 0.081 0.000 1.282 272 A HN 1.685 nan 8.150 nan 0.000 0.399 273 A N 2.230 125.019 122.820 -0.051 0.000 2.454 273 A HA 0.598 4.969 4.320 0.085 0.000 0.260 273 A C -0.177 177.224 177.584 -0.305 0.000 1.106 273 A CA 0.174 52.139 52.037 -0.119 0.000 0.780 273 A CB -0.454 18.518 19.000 -0.047 0.000 1.044 273 A HN 0.954 nan 8.150 nan 0.000 0.498 274 L N 2.313 123.221 121.223 -0.525 0.000 2.329 274 L HA 0.500 4.892 4.340 0.085 0.000 0.279 274 L C -0.587 175.915 176.870 -0.613 0.000 1.014 274 L CA -0.888 53.261 54.840 -1.152 0.000 0.814 274 L CB 1.852 43.141 42.059 -1.283 0.000 1.257 274 L HN 0.654 nan 8.230 nan 0.000 0.424 275 D N 2.508 122.675 120.400 -0.387 0.000 2.425 275 D HA 0.327 5.018 4.640 0.085 0.000 0.240 275 D C 0.572 176.966 176.300 0.157 0.000 1.080 275 D CA -0.435 53.554 54.000 -0.019 0.000 0.836 275 D CB 1.756 42.641 40.800 0.141 0.000 1.125 275 D HN 0.432 nan 8.370 nan 0.000 0.525 276 L N 2.306 123.561 121.223 0.052 0.000 2.275 276 L HA -0.040 4.351 4.340 0.085 0.000 0.215 276 L C 1.136 178.116 176.870 0.184 0.000 1.119 276 L CA 0.652 55.571 54.840 0.132 0.000 0.790 276 L CB -0.030 42.046 42.059 0.028 0.000 0.919 276 L HN 0.382 nan 8.230 nan 0.000 0.443 277 D N -0.170 120.316 120.400 0.143 0.000 2.312 277 D HA -0.079 4.612 4.640 0.085 0.000 0.211 277 D C 2.194 178.578 176.300 0.140 0.000 0.964 277 D CA 0.424 54.493 54.000 0.116 0.000 0.877 277 D CB -0.052 40.796 40.800 0.080 0.000 0.924 277 D HN 0.162 nan 8.370 nan 0.000 0.515 278 R N 0.321 120.954 120.500 0.221 0.000 2.193 278 R HA -0.059 4.332 4.340 0.085 0.000 0.229 278 R C 2.124 178.467 176.300 0.072 0.000 1.110 278 R CA 0.250 56.449 56.100 0.163 0.000 0.988 278 R CB -0.811 29.635 30.300 0.244 0.000 0.871 278 R HN 0.268 nan 8.270 nan 0.000 0.458 279 C N 0.203 119.569 119.300 0.110 0.000 2.403 279 C HA -0.115 4.396 4.460 0.085 0.000 0.277 279 C C 2.558 177.564 174.990 0.026 0.000 1.248 279 C CA 0.673 59.718 59.018 0.045 0.000 1.762 279 C CB -0.932 26.859 27.740 0.086 0.000 2.014 279 C HN 0.484 nan 8.230 nan 0.000 0.486 280 R N 0.774 121.302 120.500 0.047 0.000 2.127 280 R HA -0.152 4.239 4.340 0.085 0.000 0.238 280 R C 2.028 178.398 176.300 0.118 0.000 1.134 280 R CA 1.274 57.404 56.100 0.050 0.000 0.975 280 R CB -0.397 29.938 30.300 0.058 0.000 0.865 280 R HN 0.680 nan 8.270 nan 0.000 0.447 281 E N 0.241 120.497 120.200 0.094 0.000 2.130 281 E HA -0.186 4.215 4.350 0.085 0.000 0.196 281 E C 1.688 178.335 176.600 0.078 0.000 0.998 281 E CA 0.980 57.426 56.400 0.077 0.000 0.806 281 E CB 0.100 29.792 29.700 -0.013 0.000 0.738 281 E HN 0.199 nan 8.360 nan 0.000 0.459 282 L N -0.363 120.885 121.223 0.042 0.000 2.298 282 L HA 0.063 4.454 4.340 0.085 0.000 0.209 282 L C 2.053 178.940 176.870 0.029 0.000 1.084 282 L CA 0.799 55.650 54.840 0.017 0.000 0.816 282 L CB -0.582 41.515 42.059 0.062 0.000 0.967 282 L HN 0.028 nan 8.230 nan 0.000 0.460 283 R N 0.391 120.880 120.500 -0.018 0.000 2.254 283 R HA 0.065 4.456 4.340 0.085 0.000 0.195 283 R C 1.226 177.446 176.300 -0.134 0.000 0.957 283 R CA 0.324 56.341 56.100 -0.139 0.000 1.024 283 R CB 0.229 30.407 30.300 -0.204 0.000 0.952 283 R HN 0.449 nan 8.270 nan 0.000 0.484 284 E N -0.848 119.290 120.200 -0.104 0.000 2.481 284 E HA 0.084 4.485 4.350 0.085 0.000 0.198 284 E C 0.294 176.609 176.600 -0.474 0.000 1.027 284 E CA 0.024 56.265 56.400 -0.265 0.000 0.900 284 E CB 0.534 30.058 29.700 -0.294 0.000 0.993 284 E HN 0.328 nan 8.360 nan 0.000 0.482 285 H N -0.628 118.434 119.070 -0.013 0.000 5.295 285 H HA 0.166 4.773 4.556 0.085 0.000 0.122 285 H C 1.649 177.011 175.328 0.057 0.000 1.318 285 H CA -0.449 55.605 56.048 0.009 0.000 0.249 285 H CB -0.379 29.361 29.762 -0.037 0.000 1.675 285 H HN -0.064 nan 8.280 nan 0.000 0.189 286 I N 0.750 121.348 120.570 0.047 0.000 2.264 286 I HA -0.251 3.971 4.170 0.085 0.000 0.248 286 I C 0.347 176.372 176.117 -0.154 0.000 1.111 286 I CA 1.585 62.751 61.300 -0.223 0.000 1.382 286 I CB 0.103 37.766 38.000 -0.563 0.000 1.060 286 I HN 0.094 nan 8.210 nan 0.000 0.418 287 F N 0.679 120.675 119.950 0.076 0.000 2.963 287 F HA 0.295 4.876 4.527 0.090 0.000 0.321 287 F C 0.369 176.179 175.800 0.017 0.000 1.234 287 F CA -1.203 56.855 58.000 0.098 0.000 1.296 287 F CB -1.115 37.882 39.000 -0.005 0.000 0.981 287 F HN -0.026 nan 8.300 nan 0.000 0.507 288 N N 1.183 120.033 118.700 0.250 0.000 2.400 288 N HA -0.052 4.739 4.740 0.085 0.000 0.267 288 N C 0.977 176.615 175.510 0.213 0.000 1.208 288 N CA 0.216 53.302 53.050 0.059 0.000 0.951 288 N CB 0.026 38.482 38.487 -0.052 0.000 1.227 288 N HN 0.001 nan 8.380 nan 0.000 0.488 289 F N 2.812 122.811 119.950 0.082 0.000 2.134 289 F HA -0.083 4.503 4.527 0.097 0.000 0.299 289 F C 2.027 177.847 175.800 0.034 0.000 1.097 289 F CA 0.879 58.926 58.000 0.078 0.000 1.264 289 F CB -0.453 38.581 39.000 0.056 0.000 1.001 289 F HN 0.493 nan 8.300 nan 0.000 0.479 290 K N 0.019 120.522 120.400 0.172 0.000 2.032 290 K HA -0.140 4.232 4.320 0.085 0.000 0.209 290 K C 2.291 178.885 176.600 -0.010 0.000 1.048 290 K CA 1.451 57.773 56.287 0.059 0.000 0.927 290 K CB -0.474 32.031 32.500 0.009 0.000 0.712 290 K HN 0.199 nan 8.250 nan 0.000 0.441 291 A N 0.197 122.948 122.820 -0.116 0.000 1.969 291 A HA -0.146 4.225 4.320 0.085 0.000 0.218 291 A C 1.366 178.795 177.584 -0.259 0.000 1.169 291 A CA 1.444 53.303 52.037 -0.296 0.000 0.635 291 A CB -0.386 18.258 19.000 -0.592 0.000 0.810 291 A HN 0.405 nan 8.150 nan 0.000 0.445 292 H N -2.857 116.289 119.070 0.126 0.000 2.927 292 H HA 0.271 4.877 4.556 0.084 0.000 0.255 292 H C 0.933 176.347 175.328 0.144 0.000 0.974 292 H CA -0.478 55.652 56.048 0.137 0.000 1.199 292 H CB 0.470 30.336 29.762 0.173 0.000 1.447 292 H HN 0.226 nan 8.280 nan 0.000 0.467 293 R N 1.715 122.370 120.500 0.259 0.000 2.594 293 R HA 0.080 4.471 4.340 0.085 0.000 0.272 293 R C -0.364 175.988 176.300 0.088 0.000 1.074 293 R CA 0.095 56.322 56.100 0.211 0.000 1.105 293 R CB 0.514 30.902 30.300 0.148 0.000 1.008 293 R HN 0.195 nan 8.270 nan 0.000 0.472 294 Q N 3.842 123.628 119.800 -0.025 0.000 2.773 294 Q HA 0.187 4.578 4.340 0.085 0.000 0.373 294 Q C -2.091 173.389 176.000 -0.867 0.000 0.940 294 Q CA -1.637 53.998 55.803 -0.280 0.000 1.015 294 Q CB 1.658 30.366 28.738 -0.051 0.000 1.349 294 Q HN 0.519 nan 8.270 nan 0.000 0.413 295 P HA -0.187 nan 4.420 nan 0.000 0.225 295 P C 1.401 178.382 177.300 -0.533 0.000 1.148 295 P CA 1.028 63.693 63.100 -0.725 0.000 0.779 295 P CB 0.323 31.913 31.700 -0.183 0.000 0.780 296 Q N -0.531 118.993 119.800 -0.460 0.000 2.248 296 Q HA -0.219 4.173 4.340 0.085 0.000 0.208 296 Q C 0.789 176.488 176.000 -0.501 0.000 0.984 296 Q CA 1.878 57.416 55.803 -0.441 0.000 0.875 296 Q CB -1.610 26.824 28.738 -0.506 0.000 0.910 296 Q HN 0.493 nan 8.270 nan 0.000 0.433 297 H N -1.408 117.465 119.070 -0.328 0.000 2.652 297 H HA 0.147 4.752 4.556 0.082 0.000 0.274 297 H C 0.258 175.622 175.328 0.061 0.000 1.021 297 H CA -0.084 55.882 56.048 -0.138 0.000 1.187 297 H CB 0.436 30.144 29.762 -0.090 0.000 1.505 297 H HN 0.152 nan 8.280 nan 0.000 0.530 298 Y N -0.588 119.750 120.300 0.064 0.000 2.466 298 Y HA 0.213 4.798 4.550 0.058 0.000 0.272 298 Y C 2.294 178.212 175.900 0.030 0.000 1.169 298 Y CA 0.026 58.147 58.100 0.036 0.000 1.285 298 Y CB -0.554 37.907 38.460 0.001 0.000 1.078 298 Y HN 0.241 nan 8.280 nan 0.000 0.523 299 G N 0.776 109.667 108.800 0.150 0.000 2.545 299 G HA2 -0.321 3.690 3.960 0.085 0.000 0.222 299 G HA3 -0.321 3.690 3.960 0.085 0.000 0.222 299 G C 1.735 176.695 174.900 0.100 0.000 1.126 299 G CA 1.183 46.341 45.100 0.098 0.000 0.754 299 G HN 0.396 nan 8.290 nan 0.000 0.583 300 L N 0.947 122.231 121.223 0.102 0.000 2.131 300 L HA 0.056 4.447 4.340 0.085 0.000 0.210 300 L C 2.645 179.570 176.870 0.092 0.000 1.092 300 L CA 1.131 56.022 54.840 0.085 0.000 0.759 300 L CB -0.339 41.766 42.059 0.077 0.000 0.903 300 L HN 0.327 nan 8.230 nan 0.000 0.435 301 I N -1.473 119.155 120.570 0.097 0.000 2.335 301 I HA -0.357 3.865 4.170 0.085 0.000 0.251 301 I C 1.815 177.996 176.117 0.107 0.000 1.129 301 I CA 1.198 62.550 61.300 0.087 0.000 1.402 301 I CB -0.547 37.486 38.000 0.056 0.000 1.069 301 I HN 0.352 nan 8.210 nan 0.000 0.424 302 C N 0.174 119.548 119.300 0.123 0.000 2.906 302 C HA 0.173 4.684 4.460 0.085 0.000 0.274 302 C C 1.004 176.139 174.990 0.240 0.000 1.257 302 C CA -0.622 58.492 59.018 0.160 0.000 1.695 302 C CB -1.238 26.587 27.740 0.141 0.000 1.958 302 C HN 0.334 nan 8.230 nan 0.000 0.619 303 E N 1.487 121.788 120.200 0.170 0.000 2.344 303 E HA 0.391 4.792 4.350 0.085 0.000 0.270 303 E C -0.492 176.227 176.600 0.197 0.000 1.021 303 E CA 0.353 56.824 56.400 0.118 0.000 0.887 303 E CB 0.556 30.285 29.700 0.047 0.000 0.997 303 E HN 0.585 nan 8.360 nan 0.000 0.429 304 F N 0.000 119.963 119.950 0.021 0.000 2.286 304 F HA 0.000 4.549 4.527 0.037 0.000 0.279 304 F CA 0.000 58.010 58.000 0.017 0.000 1.383 304 F CB 0.000 39.007 39.000 0.012 0.000 1.145 304 F HN 0.000 nan 8.300 nan 0.000 0.574