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 2fl1_1_D DATA FIRST_RESID 4 DATA SEQUENCE SAHGLTDDMT MHFRMEGCVD GHKFVIEGNG NGNPFKGKQF INLCVIEGGP DATA SEQUENCE LPFSEDILSA AFXXXNRLFT EYPEGIVDYF KNSCPAGYTW HRSFRFEDGA DATA SEQUENCE VCICSADITV NVRENCIYHE STFYGVNFPA DGPVMKKMTT NWEPSCEKII DATA SEQUENCE PINSQKILKG DVSMYLLLKD GGRYRCQFDT IYKAKTEPKE MPDWHFIQHK DATA SEQUENCE LNREDRSDAK NQKWQLIEHA IASRSALP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.624 174.600 0.041 0.000 1.055 4 S CA 0.000 58.221 58.200 0.034 0.000 1.107 4 S CB 0.000 63.203 63.200 0.006 0.000 0.593 5 A N 1.858 124.721 122.820 0.072 0.000 2.363 5 A HA 0.639 4.959 4.320 -0.001 0.000 0.270 5 A C 1.148 178.813 177.584 0.135 0.000 1.121 5 A CA 0.136 52.190 52.037 0.029 0.000 0.800 5 A CB -0.364 18.666 19.000 0.049 0.000 1.052 5 A HN 0.750 nan 8.150 nan 0.000 0.493 6 H N 1.090 120.203 119.070 0.073 0.000 3.329 6 H HA -0.273 4.282 4.556 -0.001 0.000 0.245 6 H C 1.406 176.768 175.328 0.057 0.000 1.099 6 H CA 2.017 58.097 56.048 0.053 0.000 1.186 6 H CB -1.381 28.406 29.762 0.042 0.000 1.243 6 H HN 2.134 nan 8.280 nan 0.000 0.319 7 G N -0.606 108.284 108.800 0.151 0.000 2.179 7 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 7 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 7 G C 0.179 175.155 174.900 0.126 0.000 0.990 7 G CA 0.222 45.394 45.100 0.120 0.000 0.646 7 G HN 0.359 nan 8.290 nan 0.000 0.517 8 L N 1.632 122.957 121.223 0.169 0.000 2.334 8 L HA 0.758 5.097 4.340 -0.001 0.000 0.275 8 L C 0.970 178.032 176.870 0.319 0.000 1.036 8 L CA -0.195 54.747 54.840 0.170 0.000 0.807 8 L CB 1.826 43.904 42.059 0.032 0.000 1.231 8 L HN 0.378 nan 8.230 nan 0.000 0.438 9 T N -3.360 111.366 114.554 0.286 0.000 2.910 9 T HA 0.270 4.620 4.350 -0.001 0.000 0.287 9 T C 0.263 175.182 174.700 0.365 0.000 1.050 9 T CA -0.625 61.635 62.100 0.268 0.000 1.011 9 T CB 1.575 70.523 68.868 0.133 0.000 1.195 9 T HN 0.653 nan 8.240 nan 0.000 0.540 10 D N -0.788 119.741 120.400 0.215 0.000 2.378 10 D HA 0.149 4.789 4.640 -0.001 0.000 0.227 10 D C -0.027 176.384 176.300 0.185 0.000 1.012 10 D CA 0.092 54.232 54.000 0.233 0.000 0.905 10 D CB -0.009 40.832 40.800 0.069 0.000 0.895 10 D HN 0.546 nan 8.370 nan 0.000 0.532 11 D N -0.156 120.338 120.400 0.157 0.000 2.362 11 D HA 0.175 4.814 4.640 -0.001 0.000 0.232 11 D C -0.902 175.473 176.300 0.124 0.000 1.329 11 D CA -0.356 53.724 54.000 0.134 0.000 0.944 11 D CB 0.276 41.132 40.800 0.093 0.000 1.471 11 D HN -0.015 nan 8.370 nan 0.000 0.533 12 M N 0.284 119.974 119.600 0.150 0.000 2.872 12 M HA 0.579 5.058 4.480 -0.001 0.000 0.290 12 M C 0.560 176.954 176.300 0.156 0.000 1.180 12 M CA -0.713 54.669 55.300 0.136 0.000 0.839 12 M CB 1.987 34.657 32.600 0.117 0.000 1.667 12 M HN 0.327 nan 8.290 nan 0.000 0.512 13 T N -1.092 113.533 114.554 0.118 0.000 2.887 13 T HA 0.879 5.228 4.350 -0.001 0.000 0.292 13 T C -0.935 173.772 174.700 0.012 0.000 1.087 13 T CA -0.943 61.199 62.100 0.070 0.000 1.009 13 T CB 1.861 70.741 68.868 0.020 0.000 1.203 13 T HN 0.505 nan 8.240 nan 0.000 0.518 14 M N 1.158 120.693 119.600 -0.109 0.000 2.520 14 M HA 0.497 4.976 4.480 -0.001 0.000 0.283 14 M C -1.054 174.908 176.300 -0.563 0.000 1.237 14 M CA -0.706 54.380 55.300 -0.356 0.000 0.885 14 M CB 2.216 34.549 32.600 -0.445 0.000 1.727 14 M HN 0.895 nan 8.290 nan 0.000 0.468 15 H N 1.127 119.692 119.070 -0.841 0.000 2.538 15 H HA 0.680 5.235 4.556 -0.001 0.000 0.353 15 H C -2.005 172.959 175.328 -0.607 0.000 1.109 15 H CA -0.554 55.109 56.048 -0.643 0.000 1.192 15 H CB 1.040 30.427 29.762 -0.625 0.000 1.555 15 H HN 0.586 nan 8.280 nan 0.000 0.518 16 F N 3.094 122.775 119.950 -0.448 0.000 2.520 16 F HA 0.422 4.948 4.527 -0.001 0.000 0.322 16 F C 0.145 175.923 175.800 -0.036 0.000 1.103 16 F CA -0.857 57.129 58.000 -0.024 0.000 0.926 16 F CB 1.664 40.742 39.000 0.131 0.000 1.154 16 F HN 0.425 nan 8.300 nan 0.000 0.453 17 R N 3.839 124.580 120.500 0.402 0.000 2.510 17 R HA 0.632 4.971 4.340 -0.001 0.000 0.294 17 R C -1.903 174.561 176.300 0.273 0.000 1.056 17 R CA -0.479 55.806 56.100 0.309 0.000 0.918 17 R CB 1.357 31.841 30.300 0.308 0.000 1.187 17 R HN 0.824 nan 8.270 nan 0.000 0.437 18 M N 3.193 122.959 119.600 0.277 0.000 2.393 18 M HA 0.494 4.973 4.480 -0.001 0.000 0.299 18 M C -1.433 174.959 176.300 0.153 0.000 1.103 18 M CA -0.392 55.031 55.300 0.206 0.000 0.910 18 M CB 2.184 34.964 32.600 0.301 0.000 1.659 18 M HN 0.715 nan 8.290 nan 0.000 0.445 19 E N 2.889 123.089 120.200 -0.001 0.000 2.224 19 E HA 0.693 5.042 4.350 -0.001 0.000 0.265 19 E C -0.699 175.662 176.600 -0.398 0.000 0.878 19 E CA -0.774 55.538 56.400 -0.146 0.000 0.759 19 E CB 2.394 32.052 29.700 -0.070 0.000 1.164 19 E HN 0.887 nan 8.360 nan 0.000 0.414 20 G N 0.578 108.811 108.800 -0.944 0.000 2.766 20 G HA2 0.567 4.527 3.960 -0.001 0.000 0.288 20 G HA3 0.567 4.527 3.960 -0.001 0.000 0.288 20 G C -1.580 172.797 174.900 -0.870 0.000 1.408 20 G CA -0.570 43.902 45.100 -1.047 0.000 0.852 20 G HN 0.573 nan 8.290 nan 0.000 0.487 21 C N 0.369 119.616 119.300 -0.087 0.000 2.716 21 C HA 0.666 5.126 4.460 -0.001 0.000 0.366 21 C C -1.129 174.105 174.990 0.407 0.000 1.073 21 C CA -0.355 58.807 59.018 0.240 0.000 1.260 21 C CB 0.281 28.180 27.740 0.265 0.000 1.755 21 C HN 0.645 nan 8.230 nan 0.000 0.475 22 V N 6.601 126.793 119.914 0.464 0.000 2.407 22 V HA 0.466 4.586 4.120 -0.001 0.000 0.291 22 V C 0.037 176.327 176.094 0.327 0.000 1.018 22 V CA -0.036 62.455 62.300 0.317 0.000 0.842 22 V CB 1.540 33.309 31.823 -0.091 0.000 0.996 22 V HN 0.981 nan 8.190 nan 0.000 0.426 23 D N 4.447 124.999 120.400 0.253 0.000 2.737 23 D HA -0.222 4.418 4.640 -0.001 0.000 0.233 23 D C 1.331 177.757 176.300 0.209 0.000 1.155 23 D CA 1.839 55.964 54.000 0.208 0.000 0.667 23 D CB -0.899 40.038 40.800 0.229 0.000 1.060 23 D HN 1.384 nan 8.370 nan 0.000 0.427 24 G N -0.431 108.495 108.800 0.210 0.000 2.213 24 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.236 24 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.236 24 G C 0.099 175.143 174.900 0.240 0.000 0.991 24 G CA 0.346 45.557 45.100 0.184 0.000 0.629 24 G HN 0.693 nan 8.290 nan 0.000 0.517 25 H N 2.066 121.287 119.070 0.251 0.000 2.782 25 H HA 0.625 5.181 4.556 -0.001 0.000 0.285 25 H C 0.680 176.233 175.328 0.375 0.000 1.093 25 H CA -0.119 56.112 56.048 0.305 0.000 1.410 25 H CB 0.341 30.331 29.762 0.381 0.000 1.439 25 H HN 0.292 nan 8.280 nan 0.000 0.469 26 K N 4.459 124.794 120.400 -0.108 0.000 2.126 26 K HA 0.339 4.659 4.320 -0.001 0.000 0.257 26 K C -0.966 175.631 176.600 -0.005 0.000 1.007 26 K CA -0.442 55.807 56.287 -0.062 0.000 0.928 26 K CB 0.936 33.395 32.500 -0.069 0.000 1.013 26 K HN 0.542 nan 8.250 nan 0.000 0.473 27 F N -2.473 117.515 119.950 0.064 0.000 2.725 27 F HA 0.512 5.039 4.527 -0.001 0.000 0.309 27 F C -1.762 174.116 175.800 0.129 0.000 1.132 27 F CA -1.263 56.803 58.000 0.110 0.000 0.957 27 F CB 0.708 39.856 39.000 0.245 0.000 1.286 27 F HN 0.131 nan 8.300 nan 0.000 0.440 28 V N 3.116 123.251 119.914 0.367 0.000 2.789 28 V HA 0.623 4.742 4.120 -0.001 0.000 0.311 28 V C -0.588 175.697 176.094 0.318 0.000 1.073 28 V CA -0.758 61.701 62.300 0.265 0.000 0.921 28 V CB 2.074 33.980 31.823 0.139 0.000 1.009 28 V HN 0.800 nan 8.190 nan 0.000 0.426 29 I N 2.989 123.745 120.570 0.310 0.000 2.498 29 I HA 0.508 4.678 4.170 -0.001 0.000 0.290 29 I C -0.591 175.623 176.117 0.161 0.000 1.032 29 I CA -0.555 60.875 61.300 0.217 0.000 1.073 29 I CB 2.164 40.337 38.000 0.289 0.000 1.251 29 I HN 0.505 nan 8.210 nan 0.000 0.426 30 E N 4.134 124.365 120.200 0.051 0.000 2.171 30 E HA 0.736 5.085 4.350 -0.001 0.000 0.271 30 E C -0.373 176.187 176.600 -0.066 0.000 0.916 30 E CA -0.356 56.059 56.400 0.026 0.000 0.774 30 E CB 2.549 32.273 29.700 0.038 0.000 1.128 30 E HN 0.857 nan 8.360 nan 0.000 0.403 31 G N 1.826 110.579 108.800 -0.078 0.000 2.649 31 G HA2 0.572 4.532 3.960 -0.001 0.000 0.290 31 G HA3 0.572 4.532 3.960 -0.001 0.000 0.290 31 G C -1.463 173.412 174.900 -0.042 0.000 1.426 31 G CA -0.918 44.153 45.100 -0.049 0.000 0.794 31 G HN 0.519 nan 8.290 nan 0.000 0.483 32 N N -1.433 117.313 118.700 0.076 0.000 2.431 32 N HA 0.689 5.429 4.740 -0.001 0.000 0.275 32 N C -0.321 175.256 175.510 0.112 0.000 1.091 32 N CA -0.265 52.787 53.050 0.002 0.000 0.922 32 N CB 1.828 40.291 38.487 -0.040 0.000 1.666 32 N HN 1.012 nan 8.380 nan 0.000 0.484 33 G N -0.006 108.865 108.800 0.117 0.000 2.866 33 G HA2 0.717 4.676 3.960 -0.001 0.000 0.289 33 G HA3 0.717 4.676 3.960 -0.001 0.000 0.289 33 G C -1.642 173.319 174.900 0.103 0.000 1.396 33 G CA -0.943 44.256 45.100 0.165 0.000 0.848 33 G HN 1.004 nan 8.290 nan 0.000 0.515 34 N N -2.044 116.744 118.700 0.146 0.000 2.416 34 N HA 0.815 5.555 4.740 -0.001 0.000 0.276 34 N C -0.298 175.383 175.510 0.285 0.000 1.261 34 N CA -0.215 52.938 53.050 0.172 0.000 0.790 34 N CB 2.221 40.765 38.487 0.095 0.000 1.554 34 N HN 1.235 nan 8.380 nan 0.000 0.481 35 G N -0.438 108.589 108.800 0.379 0.000 2.349 35 G HA2 0.243 4.203 3.960 -0.001 0.000 0.294 35 G HA3 0.243 4.203 3.960 -0.001 0.000 0.294 35 G C -2.024 173.173 174.900 0.495 0.000 1.380 35 G CA -0.851 44.554 45.100 0.508 0.000 0.811 35 G HN 0.675 nan 8.290 nan 0.000 0.519 36 N N 0.743 119.684 118.700 0.401 0.000 2.707 36 N HA 0.400 5.139 4.740 -0.001 0.000 0.235 36 N C -1.744 173.818 175.510 0.087 0.000 1.028 36 N CA -2.011 51.179 53.050 0.233 0.000 0.906 36 N CB 2.096 40.707 38.487 0.207 0.000 1.131 36 N HN -0.013 nan 8.380 nan 0.000 0.509 37 P HA -0.085 nan 4.420 nan 0.000 0.219 37 P C 0.476 177.474 177.300 -0.502 0.000 1.144 37 P CA 1.240 63.903 63.100 -0.728 0.000 0.806 37 P CB 0.026 31.151 31.700 -0.960 0.000 0.771 38 F N -1.158 118.766 119.950 -0.042 0.000 2.698 38 F HA 0.125 4.651 4.527 -0.001 0.000 0.295 38 F C 1.760 177.584 175.800 0.041 0.000 1.124 38 F CA 0.779 58.787 58.000 0.013 0.000 1.426 38 F CB -0.171 38.839 39.000 0.017 0.000 1.120 38 F HN -0.216 nan 8.300 nan 0.000 0.583 39 K N -0.076 120.429 120.400 0.175 0.000 2.414 39 K HA 0.254 4.573 4.320 -0.001 0.000 0.204 39 K C 0.956 177.602 176.600 0.076 0.000 1.026 39 K CA 0.224 56.588 56.287 0.128 0.000 1.108 39 K CB 0.557 33.117 32.500 0.100 0.000 0.855 39 K HN 0.151 nan 8.250 nan 0.000 0.517 40 G N 2.730 111.582 108.800 0.086 0.000 2.395 40 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.300 40 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.300 40 G C -0.348 174.576 174.900 0.040 0.000 0.998 40 G CA 0.691 45.858 45.100 0.112 0.000 1.046 40 G HN 0.173 nan 8.290 nan 0.000 0.513 41 K N 0.119 120.557 120.400 0.063 0.000 2.443 41 K HA 0.665 4.985 4.320 -0.001 0.000 0.252 41 K C -0.171 176.462 176.600 0.055 0.000 0.933 41 K CA -0.686 55.532 56.287 -0.116 0.000 0.792 41 K CB 1.173 33.535 32.500 -0.230 0.000 1.185 41 K HN 0.650 nan 8.250 nan 0.000 0.425 42 Q N 2.482 122.140 119.800 -0.237 0.000 2.391 42 Q HA 0.517 4.856 4.340 -0.001 0.000 0.279 42 Q C -1.403 174.347 176.000 -0.417 0.000 1.028 42 Q CA -0.889 54.749 55.803 -0.274 0.000 0.836 42 Q CB 1.387 29.644 28.738 -0.802 0.000 1.414 42 Q HN 0.324 nan 8.270 nan 0.000 0.397 43 F N 1.815 121.700 119.950 -0.110 0.000 2.445 43 F HA 0.538 5.064 4.527 -0.001 0.000 0.348 43 F C -0.458 175.303 175.800 -0.065 0.000 1.125 43 F CA -0.705 57.255 58.000 -0.068 0.000 0.983 43 F CB 1.276 40.258 39.000 -0.030 0.000 1.198 43 F HN 0.413 nan 8.300 nan 0.000 0.436 44 I N 3.982 124.554 120.570 0.003 0.000 2.377 44 I HA 0.334 4.504 4.170 -0.001 0.000 0.293 44 I C -0.522 175.520 176.117 -0.124 0.000 0.987 44 I CA -0.658 60.598 61.300 -0.073 0.000 1.185 44 I CB 1.277 39.059 38.000 -0.363 0.000 1.341 44 I HN 0.463 nan 8.210 nan 0.000 0.455 45 N N 8.037 126.670 118.700 -0.112 0.000 2.479 45 N HA 0.534 5.273 4.740 -0.001 0.000 0.261 45 N C -1.103 174.211 175.510 -0.327 0.000 0.979 45 N CA -0.413 52.525 53.050 -0.187 0.000 0.930 45 N CB 2.272 40.707 38.487 -0.085 0.000 1.172 45 N HN 0.390 nan 8.380 nan 0.000 0.499 46 L N 0.771 121.628 121.223 -0.611 0.000 2.342 46 L HA 0.637 4.976 4.340 -0.001 0.000 0.271 46 L C -0.239 176.164 176.870 -0.777 0.000 1.008 46 L CA -0.918 53.455 54.840 -0.779 0.000 0.818 46 L CB 2.258 43.583 42.059 -1.224 0.000 1.296 46 L HN 0.427 nan 8.230 nan 0.000 0.427 47 C N 2.452 121.444 119.300 -0.513 0.000 2.535 47 C HA 0.623 5.082 4.460 -0.001 0.000 0.319 47 C C -0.212 174.637 174.990 -0.235 0.000 1.171 47 C CA -0.475 58.330 59.018 -0.356 0.000 1.394 47 C CB 1.375 29.003 27.740 -0.187 0.000 1.990 47 C HN 0.551 nan 8.230 nan 0.000 0.466 48 V N 8.489 128.298 119.914 -0.175 0.000 2.405 48 V HA 0.165 4.285 4.120 -0.001 0.000 0.264 48 V C 1.142 177.250 176.094 0.023 0.000 1.048 48 V CA 0.309 62.597 62.300 -0.021 0.000 0.966 48 V CB 0.569 32.415 31.823 0.038 0.000 1.015 48 V HN 0.848 nan 8.190 nan 0.000 0.477 49 I N 0.881 121.487 120.570 0.059 0.000 3.228 49 I HA 0.394 4.563 4.170 -0.001 0.000 0.279 49 I C 0.547 176.713 176.117 0.082 0.000 1.221 49 I CA 0.543 61.878 61.300 0.060 0.000 1.458 49 I CB 0.318 38.355 38.000 0.061 0.000 1.105 49 I HN 0.488 nan 8.210 nan 0.000 0.445 50 E N 0.917 121.190 120.200 0.122 0.000 2.275 50 E HA 0.486 4.835 4.350 -0.001 0.000 0.270 50 E C 0.091 176.801 176.600 0.183 0.000 0.882 50 E CA -0.109 56.366 56.400 0.125 0.000 0.758 50 E CB 2.092 31.855 29.700 0.105 0.000 1.195 50 E HN 0.298 nan 8.360 nan 0.000 0.419 51 G N 2.413 111.305 108.800 0.152 0.000 2.258 51 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.233 51 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.233 51 G C 0.640 175.736 174.900 0.326 0.000 1.006 51 G CA -0.301 44.934 45.100 0.225 0.000 0.620 51 G HN 0.775 nan 8.290 nan 0.000 0.511 52 G N 1.663 110.571 108.800 0.180 0.000 2.491 52 G HA2 0.498 4.458 3.960 -0.001 0.000 0.238 52 G HA3 0.498 4.458 3.960 -0.001 0.000 0.238 52 G C -1.192 173.754 174.900 0.076 0.000 1.277 52 G CA 0.256 45.412 45.100 0.094 0.000 0.851 52 G HN 0.453 nan 8.290 nan 0.000 0.573 53 P HA 0.225 nan 4.420 nan 0.000 0.281 53 P C 0.017 177.229 177.300 -0.146 0.000 1.252 53 P CA -0.443 62.627 63.100 -0.051 0.000 0.778 53 P CB 1.270 32.930 31.700 -0.065 0.000 0.895 54 L N 5.898 126.961 121.223 -0.267 0.000 2.499 54 L HA 0.051 4.390 4.340 -0.001 0.000 0.273 54 L C -0.651 175.837 176.870 -0.637 0.000 1.195 54 L CA -1.154 53.322 54.840 -0.607 0.000 0.882 54 L CB 0.176 41.629 42.059 -1.010 0.000 1.133 54 L HN 0.321 nan 8.230 nan 0.000 0.483 55 P HA -0.079 nan 4.420 nan 0.000 0.236 55 P C -0.178 176.970 177.300 -0.253 0.000 1.177 55 P CA 0.736 63.616 63.100 -0.367 0.000 0.773 55 P CB 0.053 31.571 31.700 -0.304 0.000 0.878 56 F N -1.383 118.420 119.950 -0.246 0.000 2.541 56 F HA 0.694 5.221 4.527 -0.001 0.000 0.331 56 F C 0.440 176.042 175.800 -0.330 0.000 1.057 56 F CA -2.084 55.734 58.000 -0.303 0.000 0.975 56 F CB 0.156 38.949 39.000 -0.345 0.000 1.246 56 F HN -0.363 nan 8.300 nan 0.000 0.484 57 S N 0.972 116.586 115.700 -0.143 0.000 2.525 57 S HA 0.021 4.491 4.470 -0.001 0.000 0.285 57 S C 1.163 175.651 174.600 -0.185 0.000 1.283 57 S CA -0.007 58.052 58.200 -0.234 0.000 1.072 57 S CB 0.026 63.071 63.200 -0.258 0.000 0.867 57 S HN 0.869 nan 8.310 nan 0.000 0.492 58 E N 3.231 123.185 120.200 -0.410 0.000 2.409 58 E HA -0.184 4.166 4.350 -0.001 0.000 0.198 58 E C 0.449 176.826 176.600 -0.371 0.000 1.024 58 E CA 0.841 56.918 56.400 -0.538 0.000 0.861 58 E CB -0.193 28.741 29.700 -1.277 0.000 0.788 58 E HN 0.697 nan 8.360 nan 0.000 0.521 59 D N 1.937 122.168 120.400 -0.282 0.000 2.178 59 D HA -0.142 4.498 4.640 -0.001 0.000 0.201 59 D C 2.231 178.686 176.300 0.258 0.000 0.980 59 D CA 1.403 55.335 54.000 -0.114 0.000 0.842 59 D CB -0.200 40.424 40.800 -0.293 0.000 0.948 59 D HN 0.546 nan 8.370 nan 0.000 0.472 60 I N -1.701 119.015 120.570 0.244 0.000 2.567 60 I HA -0.175 3.994 4.170 -0.001 0.000 0.257 60 I C 1.880 178.305 176.117 0.513 0.000 1.184 60 I CA 1.030 62.682 61.300 0.588 0.000 1.451 60 I CB -0.348 37.935 38.000 0.471 0.000 1.089 60 I HN -0.096 nan 8.210 nan 0.000 0.441 61 L N 0.349 121.685 121.223 0.188 0.000 2.375 61 L HA 0.047 4.386 4.340 -0.001 0.000 0.215 61 L C 2.620 179.734 176.870 0.406 0.000 1.108 61 L CA 0.257 55.135 54.840 0.063 0.000 0.830 61 L CB -0.551 41.563 42.059 0.093 0.000 0.959 61 L HN 0.157 nan 8.230 nan 0.000 0.457 62 S N 1.364 117.335 115.700 0.452 0.000 2.393 62 S HA -0.336 4.133 4.470 -0.001 0.000 0.235 62 S C 2.044 176.845 174.600 0.335 0.000 1.061 62 S CA 1.934 60.396 58.200 0.437 0.000 1.129 62 S CB -0.468 62.987 63.200 0.424 0.000 1.011 62 S HN 0.548 nan 8.310 nan 0.000 0.436 63 A N 0.478 123.391 122.820 0.156 0.000 2.248 63 A HA 0.392 4.711 4.320 -0.001 0.000 0.210 63 A C 1.975 179.601 177.584 0.069 0.000 1.174 63 A CA 1.163 53.206 52.037 0.011 0.000 0.750 63 A CB -0.646 18.303 19.000 -0.084 0.000 0.780 63 A HN 0.520 nan 8.150 nan 0.000 0.478 64 A N -0.813 122.134 122.820 0.211 0.000 1.984 64 A HA 0.443 4.762 4.320 -0.001 0.000 0.214 64 A C 0.710 178.420 177.584 0.210 0.000 1.173 64 A CA 0.169 52.374 52.037 0.280 0.000 0.673 64 A CB -0.201 18.850 19.000 0.084 0.000 0.830 64 A HN 0.376 nan 8.150 nan 0.000 0.453 70 R N 1.146 121.624 120.500 -0.036 0.000 2.357 70 R HA 0.124 4.464 4.340 -0.001 0.000 0.202 70 R C 1.430 177.489 176.300 -0.401 0.000 1.047 70 R CA 0.155 55.902 56.100 -0.590 0.000 1.034 70 R CB -0.067 29.033 30.300 -2.000 0.000 0.875 70 R HN 0.563 nan 8.270 nan 0.000 0.473 71 L N -0.635 120.552 121.223 -0.059 0.000 2.201 71 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 71 L C 0.578 177.299 176.870 -0.247 0.000 1.105 71 L CA 0.950 55.723 54.840 -0.112 0.000 0.775 71 L CB -0.292 41.721 42.059 -0.076 0.000 0.913 71 L HN 0.003 nan 8.230 nan 0.000 0.440 72 F N 0.452 120.362 119.950 -0.066 0.000 2.669 72 F HA 0.155 4.681 4.527 -0.001 0.000 0.353 72 F C 0.309 176.069 175.800 -0.065 0.000 1.192 72 F CA 0.106 58.072 58.000 -0.057 0.000 1.317 72 F CB -0.290 38.698 39.000 -0.020 0.000 1.652 72 F HN -0.186 nan 8.300 nan 0.000 0.608 73 T N -0.268 114.304 114.554 0.030 0.000 2.916 73 T HA 0.160 4.510 4.350 -0.001 0.000 0.298 73 T C -0.693 174.037 174.700 0.050 0.000 1.031 73 T CA -0.860 61.247 62.100 0.013 0.000 0.993 73 T CB 2.030 70.896 68.868 -0.003 0.000 1.045 73 T HN 0.278 nan 8.240 nan 0.000 0.454 74 E N 2.468 122.669 120.200 0.002 0.000 2.105 74 E HA 0.212 4.562 4.350 -0.001 0.000 0.285 74 E C -1.266 175.313 176.600 -0.035 0.000 1.055 74 E CA -0.405 56.024 56.400 0.047 0.000 0.843 74 E CB 0.423 30.163 29.700 0.067 0.000 1.067 74 E HN 0.547 nan 8.360 nan 0.000 0.398 75 Y N 5.985 126.303 120.300 0.030 0.000 2.353 75 Y HA 0.266 4.816 4.550 -0.001 0.000 0.340 75 Y C -1.622 174.286 175.900 0.013 0.000 0.972 75 Y CA -1.908 56.197 58.100 0.008 0.000 1.157 75 Y CB 1.047 39.505 38.460 -0.003 0.000 1.157 75 Y HN 0.537 nan 8.280 nan 0.000 0.495 76 P HA 0.076 nan 4.420 nan 0.000 0.272 76 P C -0.055 177.285 177.300 0.068 0.000 1.240 76 P CA -0.159 62.976 63.100 0.057 0.000 0.791 76 P CB 1.186 32.889 31.700 0.004 0.000 0.978 77 E N 0.538 120.763 120.200 0.042 0.000 2.160 77 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 77 E C 1.999 178.602 176.600 0.005 0.000 0.991 77 E CA 1.500 57.917 56.400 0.028 0.000 0.810 77 E CB -0.624 29.086 29.700 0.016 0.000 0.742 77 E HN 0.706 nan 8.360 nan 0.000 0.466 78 G N 0.625 109.419 108.800 -0.010 0.000 2.598 78 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.215 78 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.215 78 G C 0.600 175.462 174.900 -0.064 0.000 1.131 78 G CA 0.105 45.182 45.100 -0.039 0.000 0.785 78 G HN 0.020 nan 8.290 nan 0.000 0.539 79 I N 1.614 122.161 120.570 -0.038 0.000 2.406 79 I HA 0.287 4.457 4.170 -0.001 0.000 0.290 79 I C 0.139 176.231 176.117 -0.042 0.000 0.999 79 I CA -1.526 59.730 61.300 -0.073 0.000 1.124 79 I CB 1.278 39.229 38.000 -0.081 0.000 1.289 79 I HN -0.308 nan 8.210 nan 0.000 0.441 80 V N 4.953 124.787 119.914 -0.133 0.000 2.763 80 V HA -0.038 4.081 4.120 -0.001 0.000 0.306 80 V C 0.679 176.545 176.094 -0.381 0.000 1.059 80 V CA 0.194 62.391 62.300 -0.173 0.000 1.138 80 V CB 0.554 32.298 31.823 -0.132 0.000 0.940 80 V HN 0.702 nan 8.190 nan 0.000 0.489 81 D N 2.495 122.624 120.400 -0.452 0.000 2.622 81 D HA 0.106 4.745 4.640 -0.001 0.000 0.262 81 D C 0.782 176.784 176.300 -0.496 0.000 1.189 81 D CA -0.498 53.014 54.000 -0.812 0.000 0.985 81 D CB -0.072 40.370 40.800 -0.596 0.000 0.994 81 D HN 0.581 nan 8.370 nan 0.000 0.513 82 Y N 1.968 121.915 120.300 -0.588 0.000 2.133 82 Y HA -0.400 4.149 4.550 -0.001 0.000 0.279 82 Y C 1.099 176.617 175.900 -0.637 0.000 1.209 82 Y CA 2.019 59.772 58.100 -0.579 0.000 1.152 82 Y CB -0.182 37.861 38.460 -0.695 0.000 0.961 82 Y HN 0.259 nan 8.280 nan 0.000 0.512 83 F N 0.087 119.935 119.950 -0.170 0.000 2.060 83 F HA -0.163 4.364 4.527 -0.001 0.000 0.295 83 F C 2.360 177.985 175.800 -0.291 0.000 1.120 83 F CA 1.865 59.700 58.000 -0.275 0.000 1.205 83 F CB -0.654 38.125 39.000 -0.368 0.000 0.986 83 F HN -0.180 nan 8.300 nan 0.000 0.470 84 K N 0.015 120.332 120.400 -0.137 0.000 2.148 84 K HA -0.156 4.164 4.320 -0.001 0.000 0.204 84 K C 1.689 177.978 176.600 -0.517 0.000 1.050 84 K CA 1.345 57.489 56.287 -0.237 0.000 0.942 84 K CB -0.431 31.952 32.500 -0.195 0.000 0.724 84 K HN 0.144 nan 8.250 nan 0.000 0.446 85 N N 0.813 119.203 118.700 -0.516 0.000 2.137 85 N HA -0.139 4.601 4.740 -0.001 0.000 0.190 85 N C 1.357 176.559 175.510 -0.514 0.000 1.017 85 N CA 1.652 54.340 53.050 -0.604 0.000 0.859 85 N CB -0.026 38.207 38.487 -0.423 0.000 1.002 85 N HN 0.159 nan 8.380 nan 0.000 0.428 86 S N -1.708 113.757 115.700 -0.393 0.000 2.660 86 S HA 0.240 4.710 4.470 -0.001 0.000 0.227 86 S C 0.484 175.027 174.600 -0.096 0.000 0.948 86 S CA -0.654 57.403 58.200 -0.239 0.000 0.948 86 S CB -0.554 62.508 63.200 -0.230 0.000 0.779 86 S HN 0.121 nan 8.310 nan 0.000 0.487 87 C N 2.943 122.163 119.300 -0.133 0.000 2.325 87 C HA 0.548 5.007 4.460 -0.001 0.000 0.370 87 C C -0.825 174.210 174.990 0.074 0.000 1.217 87 C CA -1.468 57.553 59.018 0.006 0.000 2.254 87 C CB 1.436 29.188 27.740 0.019 0.000 2.282 87 C HN 0.348 nan 8.230 nan 0.000 0.564 88 P HA 0.037 nan 4.420 nan 0.000 0.245 88 P C 0.915 178.277 177.300 0.103 0.000 1.212 88 P CA 0.897 64.059 63.100 0.105 0.000 0.774 88 P CB -0.017 31.745 31.700 0.104 0.000 0.999 89 A N 0.649 123.520 122.820 0.085 0.000 1.873 89 A HA 0.197 4.517 4.320 -0.001 0.000 0.218 89 A C 1.389 179.045 177.584 0.120 0.000 1.193 89 A CA 1.982 54.069 52.037 0.083 0.000 0.629 89 A CB -1.440 17.596 19.000 0.061 0.000 0.826 89 A HN 0.452 nan 8.150 nan 0.000 0.447 90 G N -2.810 106.085 108.800 0.159 0.000 2.396 90 G HA2 0.305 4.264 3.960 -0.001 0.000 0.254 90 G HA3 0.305 4.264 3.960 -0.001 0.000 0.254 90 G C -0.434 174.684 174.900 0.363 0.000 1.248 90 G CA 0.029 45.289 45.100 0.267 0.000 1.033 90 G HN 1.992 nan 8.290 nan 0.000 0.502 91 Y N -2.172 118.258 120.300 0.217 0.000 2.689 91 Y HA 0.828 5.378 4.550 -0.001 0.000 0.333 91 Y C -0.084 175.976 175.900 0.267 0.000 1.208 91 Y CA -0.306 57.949 58.100 0.258 0.000 1.055 91 Y CB 1.313 40.005 38.460 0.387 0.000 1.304 91 Y HN 1.528 nan 8.280 nan 0.000 0.455 92 T N -0.368 114.218 114.554 0.053 0.000 2.907 92 T HA 0.734 5.083 4.350 -0.001 0.000 0.292 92 T C -1.338 173.354 174.700 -0.013 0.000 1.043 92 T CA -0.570 61.410 62.100 -0.200 0.000 1.003 92 T CB 1.994 70.754 68.868 -0.181 0.000 1.084 92 T HN 1.231 nan 8.240 nan 0.000 0.483 93 W N 0.751 121.845 121.300 -0.344 0.000 3.083 93 W HA 0.612 5.272 4.660 -0.001 0.000 0.333 93 W C -1.701 174.457 176.519 -0.602 0.000 1.217 93 W CA -0.890 56.275 57.345 -0.300 0.000 1.170 93 W CB 0.828 30.317 29.460 0.048 0.000 1.437 93 W HN 0.677 nan 8.180 nan 0.000 0.557 94 H N 2.087 121.282 119.070 0.209 0.000 2.689 94 H HA 0.513 5.069 4.556 -0.001 0.000 0.346 94 H C -0.852 174.575 175.328 0.165 0.000 1.037 94 H CA -0.672 55.416 56.048 0.068 0.000 1.234 94 H CB 3.053 32.805 29.762 -0.016 0.000 1.572 94 H HN 0.450 nan 8.280 nan 0.000 0.524 95 R N 1.665 122.345 120.500 0.301 0.000 2.725 95 R HA 0.557 4.896 4.340 -0.001 0.000 0.277 95 R C -1.085 175.263 176.300 0.081 0.000 0.987 95 R CA -0.560 55.660 56.100 0.200 0.000 0.901 95 R CB 1.792 32.245 30.300 0.254 0.000 1.207 95 R HN 0.765 nan 8.270 nan 0.000 0.463 96 S N 2.159 117.884 115.700 0.042 0.000 2.595 96 S HA 0.854 5.324 4.470 -0.001 0.000 0.281 96 S C -1.057 173.584 174.600 0.068 0.000 1.117 96 S CA -0.747 57.401 58.200 -0.086 0.000 0.873 96 S CB 1.592 64.733 63.200 -0.098 0.000 1.108 96 S HN 0.540 nan 8.310 nan 0.000 0.477 97 F N -1.638 118.187 119.950 -0.207 0.000 2.669 97 F HA 0.670 5.197 4.527 -0.001 0.000 0.315 97 F C -0.945 174.695 175.800 -0.267 0.000 1.109 97 F CA -1.104 56.759 58.000 -0.229 0.000 1.028 97 F CB 1.261 40.095 39.000 -0.276 0.000 1.287 97 F HN 0.853 nan 8.300 nan 0.000 0.452 98 R N 3.059 123.509 120.500 -0.082 0.000 2.445 98 R HA 0.685 5.025 4.340 -0.001 0.000 0.308 98 R C -1.696 174.517 176.300 -0.145 0.000 0.961 98 R CA -0.533 55.505 56.100 -0.104 0.000 0.862 98 R CB 1.010 31.275 30.300 -0.057 0.000 1.144 98 R HN 0.697 nan 8.270 nan 0.000 0.447 99 F N 1.903 121.861 119.950 0.013 0.000 2.370 99 F HA 0.113 4.639 4.527 -0.001 0.000 0.324 99 F C 1.707 177.440 175.800 -0.111 0.000 1.116 99 F CA -0.205 57.724 58.000 -0.118 0.000 1.123 99 F CB 1.259 40.153 39.000 -0.177 0.000 1.238 99 F HN 0.656 nan 8.300 nan 0.000 0.536 100 E N -0.282 119.927 120.200 0.015 0.000 2.333 100 E HA -0.241 4.109 4.350 -0.001 0.000 0.200 100 E C 0.383 177.059 176.600 0.126 0.000 1.010 100 E CA 1.527 57.958 56.400 0.052 0.000 0.841 100 E CB -0.529 29.199 29.700 0.046 0.000 0.757 100 E HN 0.679 nan 8.360 nan 0.000 0.508 101 D N -0.740 119.789 120.400 0.215 0.000 2.388 101 D HA 0.149 4.789 4.640 -0.001 0.000 0.221 101 D C 1.268 177.645 176.300 0.129 0.000 1.133 101 D CA 0.289 54.410 54.000 0.201 0.000 0.831 101 D CB 0.591 41.563 40.800 0.287 0.000 0.962 101 D HN 0.293 nan 8.370 nan 0.000 0.502 102 G N -0.127 108.733 108.800 0.100 0.000 2.279 102 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.223 102 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.223 102 G C 0.627 175.519 174.900 -0.014 0.000 1.015 102 G CA 0.027 45.148 45.100 0.035 0.000 0.621 102 G HN 0.832 nan 8.290 nan 0.000 0.506 103 A N 0.095 122.893 122.820 -0.037 0.000 2.483 103 A HA 0.657 4.976 4.320 -0.001 0.000 0.238 103 A C 0.590 178.111 177.584 -0.104 0.000 1.070 103 A CA 0.941 52.810 52.037 -0.280 0.000 0.770 103 A CB 0.787 19.262 19.000 -0.876 0.000 1.008 103 A HN 2.091 nan 8.150 nan 0.000 0.497 104 V N 0.746 120.524 119.914 -0.227 0.000 2.841 104 V HA 0.728 4.848 4.120 -0.001 0.000 0.310 104 V C -0.571 175.326 176.094 -0.329 0.000 1.090 104 V CA -0.726 61.446 62.300 -0.213 0.000 0.930 104 V CB 1.159 32.869 31.823 -0.189 0.000 1.014 104 V HN 1.117 nan 8.190 nan 0.000 0.425 105 C N 5.504 124.435 119.300 -0.616 0.000 2.779 105 C HA 0.873 5.332 4.460 -0.001 0.000 0.314 105 C C -0.335 174.079 174.990 -0.960 0.000 1.231 105 C CA -0.717 57.796 59.018 -0.842 0.000 1.652 105 C CB 1.225 28.339 27.740 -1.044 0.000 2.198 105 C HN 1.139 nan 8.230 nan 0.000 0.483 106 I N -0.144 119.972 120.570 -0.758 0.000 2.722 106 I HA 0.852 5.022 4.170 -0.001 0.000 0.295 106 I C -0.792 175.069 176.117 -0.426 0.000 1.161 106 I CA -0.334 60.692 61.300 -0.456 0.000 1.032 106 I CB 1.457 39.321 38.000 -0.228 0.000 1.244 106 I HN 0.783 nan 8.210 nan 0.000 0.421 107 C N 1.990 121.188 119.300 -0.171 0.000 2.888 107 C HA 0.921 5.381 4.460 -0.001 0.000 0.308 107 C C -0.210 174.662 174.990 -0.196 0.000 1.213 107 C CA -0.575 58.383 59.018 -0.099 0.000 1.461 107 C CB 0.943 28.816 27.740 0.221 0.000 1.934 107 C HN 0.882 nan 8.230 nan 0.000 0.474 108 S N 0.185 115.629 115.700 -0.427 0.000 2.549 108 S HA 0.969 5.438 4.470 -0.001 0.000 0.280 108 S C -0.642 173.361 174.600 -0.994 0.000 1.109 108 S CA -0.270 57.504 58.200 -0.710 0.000 0.905 108 S CB 1.861 64.960 63.200 -0.168 0.000 1.081 108 S HN 1.597 nan 8.310 nan 0.000 0.477 109 A N 1.536 123.498 122.820 -1.431 0.000 2.549 109 A HA 0.703 5.022 4.320 -0.001 0.000 0.297 109 A C -1.891 175.235 177.584 -0.762 0.000 1.061 109 A CA -0.631 50.781 52.037 -1.040 0.000 0.690 109 A CB 1.468 19.921 19.000 -0.911 0.000 1.287 109 A HN 0.713 nan 8.150 nan 0.000 0.402 110 D N 2.329 122.456 120.400 -0.454 0.000 2.440 110 D HA 0.487 5.126 4.640 -0.001 0.000 0.239 110 D C -1.275 174.958 176.300 -0.113 0.000 1.084 110 D CA -0.172 53.673 54.000 -0.259 0.000 0.843 110 D CB 0.841 41.549 40.800 -0.152 0.000 1.097 110 D HN 0.233 nan 8.370 nan 0.000 0.531 111 I N 2.895 123.422 120.570 -0.072 0.000 2.315 111 I HA 0.221 4.391 4.170 -0.001 0.000 0.291 111 I C 0.508 176.732 176.117 0.178 0.000 1.006 111 I CA -0.073 61.318 61.300 0.151 0.000 1.265 111 I CB 1.759 39.899 38.000 0.233 0.000 1.387 111 I HN 0.184 nan 8.210 nan 0.000 0.475 112 T N 5.590 120.272 114.554 0.215 0.000 2.848 112 T HA 0.562 4.912 4.350 -0.001 0.000 0.285 112 T C -0.569 174.267 174.700 0.228 0.000 0.995 112 T CA -0.493 61.723 62.100 0.192 0.000 0.970 112 T CB 1.666 70.622 68.868 0.147 0.000 0.976 112 T HN 0.133 nan 8.240 nan 0.000 0.441 113 V N 4.103 124.130 119.914 0.187 0.000 2.394 113 V HA 0.416 4.536 4.120 -0.001 0.000 0.282 113 V C 0.403 176.594 176.094 0.162 0.000 1.031 113 V CA -0.904 61.502 62.300 0.176 0.000 0.881 113 V CB 1.315 33.222 31.823 0.139 0.000 0.982 113 V HN 0.862 nan 8.190 nan 0.000 0.451 114 N N 3.493 122.309 118.700 0.193 0.000 2.589 114 N HA 0.222 4.961 4.740 -0.001 0.000 0.232 114 N C 1.118 176.702 175.510 0.123 0.000 1.015 114 N CA -0.431 52.715 53.050 0.160 0.000 0.931 114 N CB 1.695 40.319 38.487 0.228 0.000 1.150 114 N HN 0.612 nan 8.380 nan 0.000 0.512 115 V N 2.546 122.515 119.914 0.093 0.000 2.282 115 V HA -0.258 3.862 4.120 -0.001 0.000 0.249 115 V C 2.401 178.537 176.094 0.069 0.000 1.057 115 V CA 1.409 63.756 62.300 0.078 0.000 1.032 115 V CB -0.742 31.119 31.823 0.064 0.000 0.645 115 V HN 0.689 nan 8.190 nan 0.000 0.447 116 R N 0.661 121.198 120.500 0.062 0.000 2.103 116 R HA -0.197 4.142 4.340 -0.001 0.000 0.242 116 R C 2.288 178.626 176.300 0.062 0.000 1.142 116 R CA 2.381 58.513 56.100 0.053 0.000 0.960 116 R CB -0.260 30.066 30.300 0.042 0.000 0.858 116 R HN 0.761 nan 8.270 nan 0.000 0.439 117 E N -0.432 119.819 120.200 0.085 0.000 2.474 117 E HA -0.054 4.296 4.350 -0.001 0.000 0.194 117 E C 0.024 176.674 176.600 0.084 0.000 1.041 117 E CA 0.132 56.587 56.400 0.092 0.000 0.874 117 E CB 0.088 29.870 29.700 0.138 0.000 0.914 117 E HN 0.342 nan 8.360 nan 0.000 0.498 118 N N 0.440 119.192 118.700 0.086 0.000 2.735 118 N HA -0.196 4.543 4.740 -0.001 0.000 0.248 118 N C -1.538 174.020 175.510 0.079 0.000 1.083 118 N CA 0.617 53.716 53.050 0.081 0.000 0.703 118 N CB -1.576 36.953 38.487 0.069 0.000 1.005 118 N HN 0.263 nan 8.380 nan 0.000 0.550 119 C N 0.367 119.721 119.300 0.089 0.000 2.634 119 C HA 0.772 5.231 4.460 -0.001 0.000 0.313 119 C C 0.016 175.041 174.990 0.058 0.000 1.198 119 C CA -1.079 57.962 59.018 0.038 0.000 1.605 119 C CB 0.846 28.572 27.740 -0.023 0.000 2.196 119 C HN 0.340 nan 8.230 nan 0.000 0.486 120 I N 4.279 124.844 120.570 -0.009 0.000 2.377 120 I HA 0.334 4.503 4.170 -0.001 0.000 0.293 120 I C -1.086 174.970 176.117 -0.101 0.000 0.987 120 I CA -0.379 60.960 61.300 0.065 0.000 1.185 120 I CB 1.084 39.179 38.000 0.158 0.000 1.341 120 I HN 0.589 nan 8.210 nan 0.000 0.455 121 Y N 4.208 124.568 120.300 0.100 0.000 2.335 121 Y HA 0.295 4.844 4.550 -0.001 0.000 0.339 121 Y C -0.043 175.966 175.900 0.181 0.000 0.987 121 Y CA -0.356 57.809 58.100 0.108 0.000 1.140 121 Y CB 0.789 39.294 38.460 0.076 0.000 1.173 121 Y HN 0.448 nan 8.280 nan 0.000 0.486 122 H N 2.986 122.143 119.070 0.145 0.000 2.595 122 H HA 0.347 4.902 4.556 -0.001 0.000 0.313 122 H C -0.975 174.511 175.328 0.263 0.000 1.023 122 H CA -0.622 55.569 56.048 0.239 0.000 1.218 122 H CB 0.641 30.645 29.762 0.403 0.000 1.403 122 H HN 0.484 nan 8.280 nan 0.000 0.477 123 E N 3.018 123.149 120.200 -0.115 0.000 2.081 123 E HA 0.189 4.539 4.350 -0.001 0.000 0.276 123 E C -0.688 175.714 176.600 -0.330 0.000 0.950 123 E CA -0.294 56.038 56.400 -0.113 0.000 0.776 123 E CB 1.532 31.190 29.700 -0.070 0.000 1.094 123 E HN 0.477 nan 8.360 nan 0.000 0.402 124 S N 2.306 117.881 115.700 -0.208 0.000 2.482 124 S HA 0.560 5.030 4.470 -0.001 0.000 0.303 124 S C -0.621 173.877 174.600 -0.169 0.000 1.091 124 S CA -0.395 57.651 58.200 -0.257 0.000 1.057 124 S CB 1.302 64.374 63.200 -0.212 0.000 1.031 124 S HN 0.315 nan 8.310 nan 0.000 0.485 125 T N 4.134 118.555 114.554 -0.222 0.000 2.881 125 T HA 0.664 5.013 4.350 -0.001 0.000 0.290 125 T C -1.821 172.713 174.700 -0.277 0.000 1.000 125 T CA -0.378 61.570 62.100 -0.255 0.000 0.978 125 T CB 0.495 69.255 68.868 -0.179 0.000 0.997 125 T HN 0.531 nan 8.240 nan 0.000 0.443 126 F N 4.641 124.179 119.950 -0.687 0.000 2.573 126 F HA 0.661 5.187 4.527 -0.001 0.000 0.316 126 F C -2.045 173.297 175.800 -0.763 0.000 1.148 126 F CA -0.702 57.011 58.000 -0.478 0.000 0.940 126 F CB 1.352 40.340 39.000 -0.021 0.000 1.214 126 F HN 0.601 nan 8.300 nan 0.000 0.448 127 Y N 3.458 123.514 120.300 -0.406 0.000 2.457 127 Y HA 0.721 5.270 4.550 -0.001 0.000 0.343 127 Y C 0.163 175.837 175.900 -0.377 0.000 0.994 127 Y CA -1.267 56.705 58.100 -0.212 0.000 1.031 127 Y CB 2.473 40.830 38.460 -0.171 0.000 1.246 127 Y HN 0.771 nan 8.280 nan 0.000 0.449 128 G N 0.957 109.803 108.800 0.077 0.000 2.612 128 G HA2 0.706 4.665 3.960 -0.001 0.000 0.298 128 G HA3 0.706 4.665 3.960 -0.001 0.000 0.298 128 G C -1.620 173.326 174.900 0.076 0.000 1.336 128 G CA -0.981 44.152 45.100 0.054 0.000 0.953 128 G HN 0.835 nan 8.290 nan 0.000 0.482 129 V N -1.663 118.200 119.914 -0.085 0.000 3.087 129 V HA 0.724 4.844 4.120 -0.001 0.000 0.306 129 V C -0.191 175.771 176.094 -0.219 0.000 1.187 129 V CA -1.242 61.012 62.300 -0.076 0.000 0.999 129 V CB 1.814 33.602 31.823 -0.059 0.000 1.049 129 V HN 0.895 nan 8.190 nan 0.000 0.431 130 N N 0.097 118.737 118.700 -0.101 0.000 2.758 130 N HA -0.180 4.559 4.740 -0.001 0.000 0.248 130 N C -0.828 174.594 175.510 -0.148 0.000 1.076 130 N CA 1.006 53.997 53.050 -0.097 0.000 0.696 130 N CB -1.432 36.998 38.487 -0.095 0.000 0.979 130 N HN 0.802 nan 8.380 nan 0.000 0.550 131 F N 1.110 121.092 119.950 0.053 0.000 2.445 131 F HA 0.279 4.806 4.527 -0.001 0.000 0.359 131 F C -1.264 174.552 175.800 0.028 0.000 1.101 131 F CA -1.657 56.366 58.000 0.037 0.000 1.177 131 F CB 0.635 39.644 39.000 0.014 0.000 1.110 131 F HN -0.114 nan 8.300 nan 0.000 0.522 132 P HA -0.023 nan 4.420 nan 0.000 0.266 132 P C 0.109 177.463 177.300 0.090 0.000 1.195 132 P CA 0.189 63.352 63.100 0.105 0.000 0.768 132 P CB 0.880 32.629 31.700 0.082 0.000 0.838 133 A N 3.339 126.196 122.820 0.061 0.000 1.933 133 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 133 A C 1.386 178.977 177.584 0.012 0.000 1.175 133 A CA 1.962 54.023 52.037 0.040 0.000 0.628 133 A CB -0.905 18.114 19.000 0.032 0.000 0.814 133 A HN 0.664 nan 8.150 nan 0.000 0.444 134 D N -0.628 119.776 120.400 0.007 0.000 2.358 134 D HA 0.238 4.878 4.640 -0.001 0.000 0.224 134 D C 0.755 177.034 176.300 -0.035 0.000 1.123 134 D CA 0.410 54.401 54.000 -0.016 0.000 0.833 134 D CB -0.731 40.063 40.800 -0.010 0.000 0.946 134 D HN 0.260 nan 8.370 nan 0.000 0.505 135 G N 1.714 110.495 108.800 -0.032 0.000 2.572 135 G HA2 0.287 4.246 3.960 -0.001 0.000 0.261 135 G HA3 0.287 4.246 3.960 -0.001 0.000 0.261 135 G C -1.255 173.537 174.900 -0.181 0.000 1.197 135 G CA -1.111 43.939 45.100 -0.083 0.000 0.870 135 G HN -0.100 nan 8.290 nan 0.000 0.548 136 P HA -0.089 nan 4.420 nan 0.000 0.222 136 P C 1.783 178.862 177.300 -0.368 0.000 1.147 136 P CA 0.538 63.420 63.100 -0.364 0.000 0.790 136 P CB 0.250 31.645 31.700 -0.508 0.000 0.780 137 V N 0.003 119.671 119.914 -0.410 0.000 2.323 137 V HA -0.161 3.959 4.120 -0.001 0.000 0.244 137 V C 2.640 178.570 176.094 -0.274 0.000 1.041 137 V CA 1.601 63.661 62.300 -0.400 0.000 1.025 137 V CB -0.980 30.468 31.823 -0.626 0.000 0.656 137 V HN 0.022 nan 8.190 nan 0.000 0.451 138 M N -0.628 118.864 119.600 -0.179 0.000 2.394 138 M HA 0.011 4.491 4.480 -0.001 0.000 0.264 138 M C 1.682 177.915 176.300 -0.113 0.000 1.073 138 M CA 1.219 56.459 55.300 -0.100 0.000 1.111 138 M CB -0.815 31.774 32.600 -0.018 0.000 1.401 138 M HN 0.208 nan 8.290 nan 0.000 0.448 139 K N 0.715 121.034 120.400 -0.134 0.000 2.404 139 K HA 0.077 4.396 4.320 -0.001 0.000 0.194 139 K C 0.163 176.674 176.600 -0.147 0.000 1.023 139 K CA 0.021 56.233 56.287 -0.124 0.000 1.094 139 K CB 0.254 32.685 32.500 -0.114 0.000 0.841 139 K HN 0.214 nan 8.250 nan 0.000 0.523 140 K N 0.496 120.787 120.400 -0.182 0.000 3.150 140 K HA -0.162 4.157 4.320 -0.001 0.000 0.267 140 K C 0.144 176.633 176.600 -0.185 0.000 1.028 140 K CA 0.617 56.785 56.287 -0.198 0.000 0.753 140 K CB -1.475 30.915 32.500 -0.184 0.000 1.288 140 K HN 0.142 nan 8.250 nan 0.000 0.473 141 M N 0.016 119.498 119.600 -0.197 0.000 2.655 141 M HA 0.020 4.500 4.480 -0.001 0.000 0.311 141 M C 0.734 176.921 176.300 -0.189 0.000 1.229 141 M CA 0.287 55.482 55.300 -0.174 0.000 0.972 141 M CB -0.017 32.487 32.600 -0.160 0.000 1.366 141 M HN 0.265 nan 8.290 nan 0.000 0.500 142 T N -2.271 112.152 114.554 -0.218 0.000 2.925 142 T HA 0.607 4.956 4.350 -0.001 0.000 0.285 142 T C 1.034 175.609 174.700 -0.208 0.000 1.021 142 T CA -0.186 61.776 62.100 -0.229 0.000 1.042 142 T CB 2.122 70.815 68.868 -0.292 0.000 1.037 142 T HN 0.330 nan 8.240 nan 0.000 0.481 143 T N -1.265 113.176 114.554 -0.189 0.000 3.028 143 T HA 0.371 4.720 4.350 -0.001 0.000 0.250 143 T C 0.398 175.008 174.700 -0.152 0.000 0.979 143 T CA -0.245 61.763 62.100 -0.154 0.000 1.004 143 T CB 0.102 68.906 68.868 -0.107 0.000 1.120 143 T HN 0.612 nan 8.240 nan 0.000 0.482 144 N N -0.867 117.731 118.700 -0.170 0.000 3.265 144 N HA 0.232 4.971 4.740 -0.001 0.000 0.235 144 N C -2.237 173.193 175.510 -0.134 0.000 1.343 144 N CA -0.568 52.409 53.050 -0.122 0.000 0.904 144 N CB 1.050 39.521 38.487 -0.028 0.000 1.492 144 N HN 0.271 nan 8.380 nan 0.000 0.504 145 W N 1.424 122.728 121.300 0.006 0.000 2.316 145 W HA 0.297 4.957 4.660 -0.001 0.000 0.311 145 W C 1.139 177.657 176.519 -0.003 0.000 1.217 145 W CA -0.195 57.156 57.345 0.009 0.000 1.199 145 W CB 0.534 29.981 29.460 -0.022 0.000 1.202 145 W HN 0.381 nan 8.180 nan 0.000 0.528 146 E N 4.495 124.851 120.200 0.260 0.000 2.383 146 E HA 0.150 4.499 4.350 -0.001 0.000 0.264 146 E C -1.940 174.729 176.600 0.116 0.000 1.050 146 E CA -1.751 54.734 56.400 0.142 0.000 0.896 146 E CB 0.605 30.369 29.700 0.108 0.000 0.982 146 E HN 0.051 nan 8.360 nan 0.000 0.424 147 P HA -0.073 nan 4.420 nan 0.000 0.264 147 P C -1.145 176.165 177.300 0.017 0.000 1.179 147 P CA 0.343 63.461 63.100 0.030 0.000 0.763 147 P CB 0.739 32.439 31.700 -0.001 0.000 0.806 148 S N 1.523 117.233 115.700 0.016 0.000 2.740 148 S HA 0.629 5.098 4.470 -0.001 0.000 0.300 148 S C -1.202 173.415 174.600 0.028 0.000 1.147 148 S CA -0.724 57.477 58.200 0.003 0.000 0.871 148 S CB 1.461 64.623 63.200 -0.064 0.000 1.173 148 S HN 0.537 nan 8.310 nan 0.000 0.510 149 C N 1.645 120.947 119.300 0.003 0.000 2.654 149 C HA 0.573 5.032 4.460 -0.001 0.000 0.315 149 C C -0.193 174.835 174.990 0.064 0.000 1.054 149 C CA -0.282 58.723 59.018 -0.022 0.000 1.419 149 C CB -0.916 26.708 27.740 -0.194 0.000 1.889 149 C HN 1.005 nan 8.230 nan 0.000 0.447 150 E N 3.342 123.650 120.200 0.181 0.000 2.331 150 E HA 0.275 4.625 4.350 -0.001 0.000 0.272 150 E C -0.434 176.327 176.600 0.268 0.000 1.036 150 E CA -0.226 56.296 56.400 0.203 0.000 0.864 150 E CB 0.712 30.595 29.700 0.306 0.000 1.035 150 E HN 0.618 nan 8.360 nan 0.000 0.408 151 K N 5.325 125.868 120.400 0.239 0.000 2.264 151 K HA 0.225 4.545 4.320 -0.001 0.000 0.277 151 K C -1.002 175.664 176.600 0.109 0.000 1.067 151 K CA -0.477 55.952 56.287 0.236 0.000 0.900 151 K CB 0.478 33.093 32.500 0.191 0.000 1.124 151 K HN 0.383 nan 8.250 nan 0.000 0.469 152 I N 6.726 127.285 120.570 -0.019 0.000 2.304 152 I HA 0.275 4.445 4.170 -0.001 0.000 0.291 152 I C -0.291 175.819 176.117 -0.011 0.000 1.018 152 I CA -0.819 60.421 61.300 -0.100 0.000 1.260 152 I CB 0.474 38.188 38.000 -0.478 0.000 1.390 152 I HN 0.542 nan 8.210 nan 0.000 0.475 153 I N 8.998 129.608 120.570 0.068 0.000 2.493 153 I HA 0.481 4.651 4.170 -0.001 0.000 0.298 153 I C -2.288 173.879 176.117 0.083 0.000 0.998 153 I CA -2.006 59.354 61.300 0.100 0.000 1.137 153 I CB 1.883 39.924 38.000 0.068 0.000 1.310 153 I HN 0.340 nan 8.210 nan 0.000 0.445 154 P HA 0.369 nan 4.420 nan 0.000 0.294 154 P C -1.021 176.315 177.300 0.059 0.000 1.294 154 P CA -0.334 62.805 63.100 0.064 0.000 0.827 154 P CB 1.612 33.365 31.700 0.089 0.000 0.992 155 I N 4.124 124.722 120.570 0.047 0.000 2.361 155 I HA 0.142 4.311 4.170 -0.001 0.000 0.282 155 I C 1.539 177.691 176.117 0.057 0.000 1.075 155 I CA -0.488 60.842 61.300 0.050 0.000 1.205 155 I CB -0.194 37.835 38.000 0.049 0.000 1.406 155 I HN 0.308 nan 8.210 nan 0.000 0.481 156 N N 3.190 121.923 118.700 0.054 0.000 2.000 156 N HA -0.174 4.566 4.740 -0.001 0.000 0.198 156 N C 1.727 177.266 175.510 0.048 0.000 1.057 156 N CA 1.578 54.660 53.050 0.053 0.000 0.858 156 N CB -0.062 38.453 38.487 0.046 0.000 1.057 156 N HN 0.422 nan 8.380 nan 0.000 0.423 157 S N 1.151 116.875 115.700 0.041 0.000 2.407 157 S HA -0.190 4.280 4.470 -0.001 0.000 0.244 157 S C 1.657 176.282 174.600 0.042 0.000 1.077 157 S CA 1.421 59.643 58.200 0.036 0.000 1.159 157 S CB -0.272 62.946 63.200 0.031 0.000 1.045 157 S HN 0.414 nan 8.310 nan 0.000 0.438 158 Q N 0.159 119.988 119.800 0.050 0.000 2.319 158 Q HA 0.224 4.563 4.340 -0.001 0.000 0.202 158 Q C -0.258 175.791 176.000 0.081 0.000 0.896 158 Q CA 0.081 55.920 55.803 0.059 0.000 0.942 158 Q CB 0.093 28.866 28.738 0.059 0.000 1.083 158 Q HN 0.550 nan 8.270 nan 0.000 0.510 159 K N 0.925 121.377 120.400 0.088 0.000 3.393 159 K HA -0.185 4.134 4.320 -0.001 0.000 0.272 159 K C -0.107 176.617 176.600 0.207 0.000 1.004 159 K CA 0.517 56.881 56.287 0.129 0.000 0.764 159 K CB -2.102 30.461 32.500 0.105 0.000 1.373 159 K HN 0.394 nan 8.250 nan 0.000 0.458 160 I N -3.563 117.092 120.570 0.140 0.000 3.279 160 I HA 0.631 4.801 4.170 -0.001 0.000 0.315 160 I C -0.672 175.397 176.117 -0.080 0.000 1.225 160 I CA -1.637 59.714 61.300 0.084 0.000 0.947 160 I CB 1.755 39.827 38.000 0.120 0.000 1.293 160 I HN -0.090 nan 8.210 nan 0.000 0.468 161 L N 1.596 122.712 121.223 -0.178 0.000 2.333 161 L HA 0.614 4.953 4.340 -0.001 0.000 0.269 161 L C -0.484 176.481 176.870 0.159 0.000 1.010 161 L CA -0.731 54.070 54.840 -0.064 0.000 0.818 161 L CB 1.996 43.909 42.059 -0.245 0.000 1.306 161 L HN 0.592 nan 8.230 nan 0.000 0.430 162 K N 0.412 120.906 120.400 0.157 0.000 2.270 162 K HA 0.671 4.991 4.320 -0.001 0.000 0.255 162 K C -0.565 176.173 176.600 0.230 0.000 0.936 162 K CA -0.490 55.882 56.287 0.143 0.000 0.809 162 K CB 2.035 34.582 32.500 0.080 0.000 1.131 162 K HN 0.778 nan 8.250 nan 0.000 0.427 163 G N 1.823 110.753 108.800 0.217 0.000 2.415 163 G HA2 0.313 4.272 3.960 -0.001 0.000 0.327 163 G HA3 0.313 4.272 3.960 -0.001 0.000 0.327 163 G C -1.541 173.449 174.900 0.150 0.000 1.182 163 G CA -0.260 45.011 45.100 0.285 0.000 0.924 163 G HN 0.589 nan 8.290 nan 0.000 0.470 164 D N 0.744 121.224 120.400 0.135 0.000 2.476 164 D HA 0.408 5.047 4.640 -0.001 0.000 0.251 164 D C -1.360 174.982 176.300 0.071 0.000 1.291 164 D CA -0.392 53.661 54.000 0.089 0.000 0.939 164 D CB 1.695 42.535 40.800 0.067 0.000 1.221 164 D HN 0.344 nan 8.370 nan 0.000 0.567 165 V N 2.979 122.906 119.914 0.023 0.000 2.668 165 V HA 0.507 4.627 4.120 -0.001 0.000 0.304 165 V C -0.889 175.100 176.094 -0.174 0.000 1.071 165 V CA -0.487 61.772 62.300 -0.069 0.000 0.894 165 V CB 2.057 33.794 31.823 -0.142 0.000 1.008 165 V HN 0.544 nan 8.190 nan 0.000 0.425 166 S N 8.598 124.225 115.700 -0.122 0.000 2.448 166 S HA 0.560 5.029 4.470 -0.001 0.000 0.279 166 S C -0.163 174.312 174.600 -0.207 0.000 1.195 166 S CA -0.423 57.684 58.200 -0.154 0.000 1.051 166 S CB 0.443 63.627 63.200 -0.026 0.000 0.948 166 S HN 0.665 nan 8.310 nan 0.000 0.493 167 M N 3.303 122.664 119.600 -0.398 0.000 2.472 167 M HA 0.456 4.936 4.480 -0.001 0.000 0.331 167 M C -1.317 174.902 176.300 -0.135 0.000 1.170 167 M CA -0.417 54.705 55.300 -0.297 0.000 1.009 167 M CB 1.165 33.263 32.600 -0.837 0.000 1.672 167 M HN 0.534 nan 8.290 nan 0.000 0.453 168 Y N 1.879 122.308 120.300 0.215 0.000 2.338 168 Y HA 0.444 4.993 4.550 -0.001 0.000 0.333 168 Y C -0.525 175.476 175.900 0.168 0.000 0.968 168 Y CA -0.964 57.246 58.100 0.183 0.000 1.123 168 Y CB 1.582 40.094 38.460 0.086 0.000 1.165 168 Y HN 0.492 nan 8.280 nan 0.000 0.452 169 L N 5.394 126.658 121.223 0.068 0.000 2.259 169 L HA 0.465 4.804 4.340 -0.001 0.000 0.288 169 L C -0.860 175.963 176.870 -0.077 0.000 1.051 169 L CA -0.367 54.264 54.840 -0.348 0.000 0.824 169 L CB -0.077 41.585 42.059 -0.661 0.000 1.206 169 L HN 0.562 nan 8.230 nan 0.000 0.429 170 L N 5.849 127.030 121.223 -0.070 0.000 2.490 170 L HA 0.157 4.496 4.340 -0.001 0.000 0.274 170 L C -0.094 176.727 176.870 -0.082 0.000 1.201 170 L CA 0.245 55.066 54.840 -0.032 0.000 0.869 170 L CB 0.162 42.203 42.059 -0.029 0.000 1.123 170 L HN 0.534 nan 8.230 nan 0.000 0.484 171 L N 3.403 124.593 121.223 -0.055 0.000 2.331 171 L HA 0.335 4.674 4.340 -0.001 0.000 0.275 171 L C 1.165 177.990 176.870 -0.076 0.000 1.022 171 L CA -0.826 53.961 54.840 -0.087 0.000 0.812 171 L CB 1.589 43.600 42.059 -0.079 0.000 1.257 171 L HN 0.570 nan 8.230 nan 0.000 0.435 172 K N 0.800 121.145 120.400 -0.092 0.000 2.113 172 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 172 K C 0.908 177.473 176.600 -0.059 0.000 1.047 172 K CA 2.056 58.297 56.287 -0.076 0.000 0.928 172 K CB -0.144 32.306 32.500 -0.084 0.000 0.716 172 K HN 0.761 nan 8.250 nan 0.000 0.446 173 D N -0.966 119.399 120.400 -0.058 0.000 2.338 173 D HA 0.038 4.677 4.640 -0.001 0.000 0.239 173 D C 0.981 177.262 176.300 -0.031 0.000 1.095 173 D CA 0.660 54.634 54.000 -0.043 0.000 0.888 173 D CB 0.117 40.890 40.800 -0.044 0.000 0.899 173 D HN 0.297 nan 8.370 nan 0.000 0.525 174 G N -1.052 107.730 108.800 -0.031 0.000 2.205 174 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.261 174 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.261 174 G C 0.688 175.585 174.900 -0.005 0.000 0.980 174 G CA 0.038 45.127 45.100 -0.020 0.000 0.632 174 G HN 0.823 nan 8.290 nan 0.000 0.533 175 G N -0.657 108.143 108.800 -0.000 0.000 2.599 175 G HA2 0.569 4.528 3.960 -0.001 0.000 0.264 175 G HA3 0.569 4.528 3.960 -0.001 0.000 0.264 175 G C -0.018 174.919 174.900 0.062 0.000 1.200 175 G CA -0.522 44.596 45.100 0.030 0.000 0.896 175 G HN 0.474 nan 8.290 nan 0.000 0.536 176 R N -0.665 119.909 120.500 0.123 0.000 2.562 176 R HA 0.248 4.588 4.340 -0.001 0.000 0.298 176 R C -1.685 174.798 176.300 0.306 0.000 0.961 176 R CA -0.736 55.493 56.100 0.215 0.000 0.881 176 R CB 2.006 32.465 30.300 0.265 0.000 1.159 176 R HN 0.519 nan 8.270 nan 0.000 0.450 177 Y N 3.888 124.262 120.300 0.124 0.000 2.587 177 Y HA 0.251 4.801 4.550 -0.001 0.000 0.328 177 Y C 0.011 175.991 175.900 0.134 0.000 0.980 177 Y CA -1.097 57.071 58.100 0.115 0.000 1.272 177 Y CB 0.303 38.791 38.460 0.047 0.000 1.094 177 Y HN 0.437 nan 8.280 nan 0.000 0.503 178 R N 3.893 124.343 120.500 -0.085 0.000 2.643 178 R HA 0.456 4.795 4.340 -0.001 0.000 0.270 178 R C -1.194 174.930 176.300 -0.294 0.000 1.061 178 R CA 0.278 56.149 56.100 -0.382 0.000 1.107 178 R CB 0.257 30.325 30.300 -0.386 0.000 0.999 178 R HN 0.780 nan 8.270 nan 0.000 0.460 179 C N 2.762 121.877 119.300 -0.308 0.000 2.985 179 C HA 0.305 4.765 4.460 -0.001 0.000 0.332 179 C C -1.580 173.281 174.990 -0.216 0.000 1.164 179 C CA -0.657 58.207 59.018 -0.258 0.000 1.347 179 C CB 2.123 29.764 27.740 -0.165 0.000 1.764 179 C HN 0.758 nan 8.230 nan 0.000 0.489 180 Q N 3.449 123.195 119.800 -0.090 0.000 2.368 180 Q HA 0.458 4.797 4.340 -0.001 0.000 0.263 180 Q C -1.351 174.776 176.000 0.211 0.000 1.009 180 Q CA -0.293 55.507 55.803 -0.004 0.000 0.818 180 Q CB 1.052 29.779 28.738 -0.019 0.000 1.239 180 Q HN 0.676 nan 8.270 nan 0.000 0.464 181 F N 2.213 122.054 119.950 -0.181 0.000 2.424 181 F HA 0.270 4.797 4.527 -0.001 0.000 0.356 181 F C 0.448 176.212 175.800 -0.060 0.000 1.110 181 F CA -0.742 57.167 58.000 -0.152 0.000 1.161 181 F CB 0.912 39.739 39.000 -0.289 0.000 1.115 181 F HN 0.210 nan 8.300 nan 0.000 0.507 182 D N 2.529 123.009 120.400 0.133 0.000 2.505 182 D HA 0.342 4.982 4.640 -0.001 0.000 0.250 182 D C -0.502 175.817 176.300 0.031 0.000 1.164 182 D CA -0.096 53.947 54.000 0.071 0.000 0.870 182 D CB 1.908 42.737 40.800 0.048 0.000 1.160 182 D HN 0.367 nan 8.370 nan 0.000 0.549 183 T N 1.647 116.192 114.554 -0.016 0.000 2.907 183 T HA 0.548 4.897 4.350 -0.001 0.000 0.292 183 T C -0.040 174.518 174.700 -0.236 0.000 1.043 183 T CA -0.690 61.314 62.100 -0.159 0.000 1.003 183 T CB 1.885 70.522 68.868 -0.384 0.000 1.084 183 T HN 0.147 nan 8.240 nan 0.000 0.483 184 I N 2.588 123.012 120.570 -0.243 0.000 2.439 184 I HA 0.346 4.516 4.170 -0.001 0.000 0.285 184 I C -1.293 174.742 176.117 -0.137 0.000 1.021 184 I CA -0.926 60.308 61.300 -0.111 0.000 1.091 184 I CB 1.373 39.413 38.000 0.067 0.000 1.242 184 I HN 0.707 nan 8.210 nan 0.000 0.439 185 Y N 5.331 125.752 120.300 0.202 0.000 2.331 185 Y HA 0.448 4.997 4.550 -0.001 0.000 0.338 185 Y C 0.231 176.261 175.900 0.217 0.000 0.976 185 Y CA -0.679 57.605 58.100 0.307 0.000 1.137 185 Y CB 1.419 40.029 38.460 0.250 0.000 1.172 185 Y HN 0.303 nan 8.280 nan 0.000 0.478 186 K N 2.488 123.187 120.400 0.499 0.000 2.413 186 K HA 0.745 5.064 4.320 -0.001 0.000 0.257 186 K C -0.752 176.143 176.600 0.492 0.000 0.946 186 K CA -0.870 55.669 56.287 0.419 0.000 0.823 186 K CB 2.017 34.678 32.500 0.267 0.000 1.109 186 K HN 0.731 nan 8.250 nan 0.000 0.427 187 A N 2.564 125.646 122.820 0.437 0.000 2.401 187 A HA 0.144 4.464 4.320 -0.001 0.000 0.259 187 A C 0.448 178.115 177.584 0.139 0.000 1.103 187 A CA -0.305 51.852 52.037 0.200 0.000 0.789 187 A CB 0.289 19.133 19.000 -0.260 0.000 1.035 187 A HN 0.820 nan 8.150 nan 0.000 0.491 188 K N 0.500 120.981 120.400 0.135 0.000 2.555 188 K HA 0.004 4.324 4.320 -0.001 0.000 0.193 188 K C 0.081 176.706 176.600 0.042 0.000 1.032 188 K CA 1.111 57.452 56.287 0.091 0.000 1.004 188 K CB -0.195 32.361 32.500 0.094 0.000 0.804 188 K HN 0.838 nan 8.250 nan 0.000 0.496 189 T N -1.891 112.664 114.554 0.001 0.000 2.928 189 T HA 0.152 4.502 4.350 -0.001 0.000 0.296 189 T C -0.690 173.970 174.700 -0.067 0.000 1.000 189 T CA -1.110 60.973 62.100 -0.029 0.000 0.989 189 T CB 1.846 70.691 68.868 -0.039 0.000 1.005 189 T HN -0.014 nan 8.240 nan 0.000 0.442 190 E N 5.075 125.252 120.200 -0.037 0.000 3.102 190 E HA 0.020 4.369 4.350 -0.001 0.000 0.235 190 E C -1.823 174.725 176.600 -0.085 0.000 0.995 190 E CA -0.744 55.633 56.400 -0.040 0.000 0.950 190 E CB 0.116 29.805 29.700 -0.018 0.000 0.905 190 E HN 0.482 nan 8.360 nan 0.000 0.553 191 P HA -0.044 nan 4.420 nan 0.000 0.271 191 P C -0.261 176.984 177.300 -0.092 0.000 1.226 191 P CA -0.071 62.920 63.100 -0.182 0.000 0.765 191 P CB 1.067 32.633 31.700 -0.224 0.000 0.835 192 K N 2.530 122.875 120.400 -0.093 0.000 2.243 192 K HA 0.037 4.356 4.320 -0.001 0.000 0.201 192 K C 0.411 176.986 176.600 -0.041 0.000 1.051 192 K CA 0.920 57.176 56.287 -0.051 0.000 0.970 192 K CB 0.579 33.054 32.500 -0.042 0.000 0.755 192 K HN 0.515 nan 8.250 nan 0.000 0.465 193 E N 0.679 120.844 120.200 -0.058 0.000 2.278 193 E HA 0.257 4.607 4.350 -0.001 0.000 0.272 193 E C -1.169 175.417 176.600 -0.023 0.000 0.890 193 E CA -0.553 55.825 56.400 -0.037 0.000 0.770 193 E CB 1.275 30.949 29.700 -0.043 0.000 1.212 193 E HN -0.093 nan 8.360 nan 0.000 0.415 194 M N 4.984 124.593 119.600 0.016 0.000 2.209 194 M HA 0.399 4.879 4.480 -0.001 0.000 0.355 194 M C -2.234 174.087 176.300 0.036 0.000 1.171 194 M CA -2.552 52.786 55.300 0.064 0.000 1.069 194 M CB 0.660 33.310 32.600 0.082 0.000 1.622 194 M HN 0.411 nan 8.290 nan 0.000 0.459 195 P HA 0.304 nan 4.420 nan 0.000 0.276 195 P C -0.944 176.380 177.300 0.040 0.000 1.252 195 P CA -0.346 62.753 63.100 -0.002 0.000 0.802 195 P CB 0.864 32.542 31.700 -0.035 0.000 1.035 196 D N -0.273 120.122 120.400 -0.010 0.000 2.411 196 D HA 0.147 4.787 4.640 -0.001 0.000 0.251 196 D C 0.148 176.506 176.300 0.096 0.000 1.201 196 D CA -0.100 53.906 54.000 0.010 0.000 0.996 196 D CB 0.096 40.825 40.800 -0.117 0.000 1.101 196 D HN 0.404 nan 8.370 nan 0.000 0.504 197 W N 1.462 122.806 121.300 0.073 0.000 2.123 197 W HA 0.231 4.891 4.660 -0.001 0.000 0.351 197 W C -0.231 176.338 176.519 0.084 0.000 1.292 197 W CA -0.087 57.281 57.345 0.037 0.000 1.263 197 W CB -0.223 29.191 29.460 -0.077 0.000 1.165 197 W HN 0.484 nan 8.180 nan 0.000 0.590 198 H N -0.604 118.440 119.070 -0.044 0.000 2.917 198 H HA 0.481 5.036 4.556 -0.001 0.000 0.299 198 H C -2.062 173.204 175.328 -0.104 0.000 1.418 198 H CA -1.463 54.352 56.048 -0.388 0.000 1.138 198 H CB 0.329 29.912 29.762 -0.298 0.000 1.830 198 H HN 0.452 nan 8.280 nan 0.000 0.514 199 F N 0.020 120.041 119.950 0.118 0.000 2.483 199 F HA 0.651 5.177 4.527 -0.001 0.000 0.329 199 F C 0.392 176.158 175.800 -0.057 0.000 1.064 199 F CA -0.989 57.041 58.000 0.049 0.000 0.986 199 F CB 1.923 40.974 39.000 0.085 0.000 1.218 199 F HN 0.233 nan 8.300 nan 0.000 0.484 200 I N 1.950 122.587 120.570 0.111 0.000 2.503 200 I HA 0.169 4.339 4.170 -0.001 0.000 0.282 200 I C -0.900 175.037 176.117 -0.300 0.000 1.059 200 I CA -0.521 60.674 61.300 -0.174 0.000 1.081 200 I CB 1.636 39.478 38.000 -0.265 0.000 1.210 200 I HN 0.531 nan 8.210 nan 0.000 0.450 201 Q N 5.323 124.961 119.800 -0.271 0.000 2.293 201 Q HA 0.435 4.774 4.340 -0.001 0.000 0.251 201 Q C -0.860 174.934 176.000 -0.343 0.000 0.930 201 Q CA -0.245 55.435 55.803 -0.206 0.000 0.893 201 Q CB 1.594 30.245 28.738 -0.144 0.000 1.215 201 Q HN 0.542 nan 8.270 nan 0.000 0.425 202 H N 1.009 120.030 119.070 -0.081 0.000 2.834 202 H HA 0.500 5.055 4.556 -0.001 0.000 0.369 202 H C -0.940 174.352 175.328 -0.061 0.000 1.174 202 H CA -0.865 55.142 56.048 -0.069 0.000 1.165 202 H CB 2.204 31.915 29.762 -0.085 0.000 1.820 202 H HN 0.374 nan 8.280 nan 0.000 0.558 203 K N 2.024 122.488 120.400 0.106 0.000 2.652 203 K HA 0.279 4.599 4.320 -0.001 0.000 0.249 203 K C -2.059 174.579 176.600 0.062 0.000 0.986 203 K CA -0.605 55.716 56.287 0.058 0.000 0.867 203 K CB 1.388 33.898 32.500 0.016 0.000 1.201 203 K HN 0.297 nan 8.250 nan 0.000 0.450 204 L N 4.294 125.554 121.223 0.061 0.000 2.349 204 L HA 0.564 4.904 4.340 -0.001 0.000 0.278 204 L C -1.553 175.366 176.870 0.083 0.000 0.996 204 L CA -0.206 54.668 54.840 0.057 0.000 0.825 204 L CB 1.505 43.594 42.059 0.050 0.000 1.243 204 L HN 0.595 nan 8.230 nan 0.000 0.412 205 N N 4.260 122.987 118.700 0.045 0.000 2.269 205 N HA 0.505 5.245 4.740 -0.001 0.000 0.304 205 N C -1.367 174.166 175.510 0.039 0.000 1.072 205 N CA -0.697 52.378 53.050 0.041 0.000 0.802 205 N CB 2.786 41.285 38.487 0.020 0.000 1.348 205 N HN 0.544 nan 8.380 nan 0.000 0.484 206 R N 0.882 121.396 120.500 0.024 0.000 2.494 206 R HA 0.273 4.613 4.340 -0.001 0.000 0.305 206 R C -1.043 175.261 176.300 0.005 0.000 0.959 206 R CA -0.478 55.628 56.100 0.010 0.000 0.864 206 R CB 1.381 31.627 30.300 -0.091 0.000 1.159 206 R HN 0.628 nan 8.270 nan 0.000 0.446 207 E N 3.643 123.879 120.200 0.060 0.000 2.185 207 E HA 0.094 4.443 4.350 -0.001 0.000 0.261 207 E C -1.431 175.229 176.600 0.100 0.000 0.879 207 E CA -0.824 55.609 56.400 0.054 0.000 0.756 207 E CB 1.313 31.050 29.700 0.061 0.000 1.152 207 E HN 0.530 nan 8.360 nan 0.000 0.416 208 D N 3.459 123.890 120.400 0.051 0.000 2.371 208 D HA 0.042 4.681 4.640 -0.001 0.000 0.256 208 D C 0.005 176.355 176.300 0.083 0.000 1.193 208 D CA 0.111 54.160 54.000 0.083 0.000 0.881 208 D CB 0.638 41.440 40.800 0.003 0.000 1.143 208 D HN 0.367 nan 8.370 nan 0.000 0.473 209 R N 2.495 123.064 120.500 0.115 0.000 2.613 209 R HA 0.184 4.524 4.340 -0.001 0.000 0.361 209 R C 0.074 176.400 176.300 0.045 0.000 1.072 209 R CA -0.417 55.719 56.100 0.059 0.000 1.089 209 R CB -0.010 30.314 30.300 0.040 0.000 1.343 209 R HN 0.264 nan 8.270 nan 0.000 0.571 210 S N 2.045 117.782 115.700 0.061 0.000 2.579 210 S HA 0.096 4.565 4.470 -0.001 0.000 0.275 210 S C 0.258 174.868 174.600 0.017 0.000 1.345 210 S CA 0.102 58.327 58.200 0.043 0.000 1.031 210 S CB 0.732 63.962 63.200 0.050 0.000 0.892 210 S HN 0.395 nan 8.310 nan 0.000 0.529 211 D N -0.682 119.724 120.400 0.009 0.000 2.812 211 D HA 0.586 5.226 4.640 -0.001 0.000 0.318 211 D C 0.373 176.673 176.300 -0.000 0.000 1.234 211 D CA -0.544 53.457 54.000 0.002 0.000 0.989 211 D CB 0.181 40.981 40.800 0.000 0.000 1.442 211 D HN 0.337 nan 8.370 nan 0.000 0.537 212 A N -0.914 121.905 122.820 -0.002 0.000 2.178 212 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 212 A C 1.759 179.343 177.584 0.000 0.000 1.157 212 A CA 1.753 53.789 52.037 -0.002 0.000 0.689 212 A CB -0.686 18.312 19.000 -0.002 0.000 0.787 212 A HN 0.496 nan 8.150 nan 0.000 0.465 213 K N -0.992 119.408 120.400 0.001 0.000 2.225 213 K HA 0.102 4.421 4.320 -0.001 0.000 0.204 213 K C 0.043 176.645 176.600 0.003 0.000 1.047 213 K CA 0.345 56.634 56.287 0.002 0.000 0.970 213 K CB 0.169 32.670 32.500 0.001 0.000 0.939 213 K HN 0.531 nan 8.250 nan 0.000 0.472 214 N N 0.678 119.378 118.700 -0.000 0.000 2.292 214 N HA 0.086 4.826 4.740 -0.001 0.000 0.303 214 N C -1.602 173.912 175.510 0.006 0.000 1.140 214 N CA -0.611 52.438 53.050 -0.002 0.000 0.788 214 N CB 2.208 40.684 38.487 -0.018 0.000 1.361 214 N HN 0.069 nan 8.380 nan 0.000 0.489 215 Q N 2.443 122.253 119.800 0.016 0.000 2.331 215 Q HA 0.266 4.606 4.340 -0.001 0.000 0.257 215 Q C -1.413 174.607 176.000 0.034 0.000 0.957 215 Q CA -0.344 55.499 55.803 0.067 0.000 0.923 215 Q CB 0.432 29.228 28.738 0.096 0.000 1.212 215 Q HN 0.563 nan 8.270 nan 0.000 0.443 216 K N 2.453 122.892 120.400 0.066 0.000 2.536 216 K HA 0.756 5.076 4.320 -0.001 0.000 0.269 216 K C -1.578 175.084 176.600 0.102 0.000 0.965 216 K CA -0.996 55.218 56.287 -0.122 0.000 0.860 216 K CB 1.307 33.719 32.500 -0.147 0.000 1.423 216 K HN 0.585 nan 8.250 nan 0.000 0.438 217 W N -0.395 120.845 121.300 -0.101 0.000 2.989 217 W HA 0.422 5.081 4.660 -0.001 0.000 0.344 217 W C -1.971 174.483 176.519 -0.109 0.000 1.233 217 W CA -0.786 56.501 57.345 -0.098 0.000 1.187 217 W CB 1.016 30.411 29.460 -0.107 0.000 1.443 217 W HN 0.769 nan 8.180 nan 0.000 0.573 218 Q N 1.490 121.405 119.800 0.192 0.000 2.365 218 Q HA 0.733 5.073 4.340 -0.001 0.000 0.269 218 Q C -1.660 174.424 176.000 0.139 0.000 1.061 218 Q CA -0.906 54.947 55.803 0.082 0.000 0.816 218 Q CB 2.032 30.814 28.738 0.074 0.000 1.325 218 Q HN 0.718 nan 8.270 nan 0.000 0.446 219 L N 4.712 125.962 121.223 0.045 0.000 2.381 219 L HA 0.564 4.903 4.340 -0.001 0.000 0.274 219 L C -0.763 176.056 176.870 -0.085 0.000 0.988 219 L CA -0.691 54.158 54.840 0.015 0.000 0.824 219 L CB 1.865 43.925 42.059 0.001 0.000 1.263 219 L HN 0.607 nan 8.230 nan 0.000 0.410 220 I N 2.917 123.418 120.570 -0.115 0.000 2.355 220 I HA 0.318 4.487 4.170 -0.001 0.000 0.288 220 I C -0.204 175.794 176.117 -0.198 0.000 0.999 220 I CA -0.285 60.842 61.300 -0.288 0.000 1.163 220 I CB 1.945 39.745 38.000 -0.333 0.000 1.316 220 I HN 0.650 nan 8.210 nan 0.000 0.454 221 E N 6.128 126.191 120.200 -0.228 0.000 2.183 221 E HA 0.329 4.678 4.350 -0.001 0.000 0.271 221 E C -1.351 175.212 176.600 -0.061 0.000 0.919 221 E CA -0.642 55.700 56.400 -0.097 0.000 0.781 221 E CB 1.405 31.061 29.700 -0.073 0.000 1.140 221 E HN 0.479 nan 8.360 nan 0.000 0.402 222 H N 2.474 121.503 119.070 -0.069 0.000 2.823 222 H HA 0.630 5.185 4.556 -0.001 0.000 0.332 222 H C -1.810 173.495 175.328 -0.038 0.000 0.980 222 H CA -0.445 55.573 56.048 -0.049 0.000 1.286 222 H CB 1.333 31.063 29.762 -0.054 0.000 1.541 222 H HN 0.587 nan 8.280 nan 0.000 0.521 223 A N 5.396 128.354 122.820 0.231 0.000 2.414 223 A HA 0.689 5.009 4.320 -0.001 0.000 0.306 223 A C -1.290 176.271 177.584 -0.039 0.000 1.054 223 A CA -0.747 51.274 52.037 -0.028 0.000 0.724 223 A CB 1.237 20.171 19.000 -0.111 0.000 1.267 223 A HN 0.658 nan 8.150 nan 0.000 0.418 224 I N 1.185 121.648 120.570 -0.180 0.000 2.644 224 I HA 0.680 4.849 4.170 -0.001 0.000 0.291 224 I C -0.070 175.901 176.117 -0.244 0.000 1.180 224 I CA -0.646 60.554 61.300 -0.166 0.000 1.040 224 I CB 1.855 39.792 38.000 -0.103 0.000 1.255 224 I HN 0.903 nan 8.210 nan 0.000 0.422 225 A N 4.793 127.408 122.820 -0.342 0.000 2.271 225 A HA 0.924 5.244 4.320 -0.001 0.000 0.288 225 A C -0.260 177.222 177.584 -0.171 0.000 1.094 225 A CA 0.419 52.247 52.037 -0.349 0.000 0.828 225 A CB 0.940 19.406 19.000 -0.889 0.000 1.091 225 A HN 1.070 nan 8.150 nan 0.000 0.493 226 S N 0.042 115.712 115.700 -0.050 0.000 2.660 226 S HA 0.603 5.072 4.470 -0.001 0.000 0.264 226 S C -0.694 173.919 174.600 0.022 0.000 1.131 226 S CA -0.961 57.232 58.200 -0.011 0.000 0.846 226 S CB 0.639 63.855 63.200 0.027 0.000 1.151 226 S HN 0.891 nan 8.310 nan 0.000 0.486 227 R N -0.097 120.401 120.500 -0.003 0.000 3.151 227 R HA 0.711 5.051 4.340 -0.001 0.000 0.231 227 R C -0.230 176.180 176.300 0.183 0.000 1.511 227 R CA -0.793 55.238 56.100 -0.116 0.000 1.047 227 R CB 0.817 30.955 30.300 -0.269 0.000 1.565 227 R HN 0.733 nan 8.270 nan 0.000 0.513 228 S N 0.406 116.232 115.700 0.210 0.000 2.575 228 S HA 0.002 4.471 4.470 -0.001 0.000 0.295 228 S C 1.161 175.886 174.600 0.208 0.000 1.267 228 S CA 0.189 58.620 58.200 0.386 0.000 1.074 228 S CB 0.784 64.201 63.200 0.362 0.000 0.829 228 S HN 0.624 nan 8.310 nan 0.000 0.497 229 A N 5.807 128.736 122.820 0.182 0.000 2.070 229 A HA 0.126 4.446 4.320 -0.001 0.000 0.220 229 A C 0.858 178.488 177.584 0.077 0.000 1.159 229 A CA 0.765 52.857 52.037 0.092 0.000 0.656 229 A CB -0.466 18.566 19.000 0.052 0.000 0.800 229 A HN 0.793 nan 8.150 nan 0.000 0.453 230 L N 1.756 123.040 121.223 0.101 0.000 2.380 230 L HA 0.239 4.579 4.340 -0.001 0.000 0.273 230 L C -1.363 175.551 176.870 0.074 0.000 1.138 230 L CA -1.825 53.063 54.840 0.080 0.000 0.832 230 L CB 0.258 42.371 42.059 0.090 0.000 1.124 230 L HN 0.248 nan 8.230 nan 0.000 0.454 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.126 63.100 0.043 0.000 0.800 231 P CB 0.000 31.718 31.700 0.031 0.000 0.726