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 2icr_1_B 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 0.000 174.591 174.600 -0.015 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 5 A N 0.960 123.815 122.820 0.059 0.000 2.486 5 A HA 0.786 5.107 4.320 0.002 0.000 0.300 5 A C 0.286 177.933 177.584 0.104 0.000 1.048 5 A CA -0.421 51.604 52.037 -0.019 0.000 0.696 5 A CB 0.632 19.591 19.000 -0.068 0.000 1.278 5 A HN 0.530 nan 8.150 nan 0.000 0.405 6 H N 0.726 119.841 119.070 0.075 0.000 2.958 6 H HA -0.229 4.328 4.556 0.002 0.000 0.274 6 H C 1.388 176.751 175.328 0.058 0.000 1.184 6 H CA 1.960 58.041 56.048 0.056 0.000 1.143 6 H CB -1.366 28.427 29.762 0.052 0.000 1.297 6 H HN 2.426 nan 8.280 nan 0.000 0.356 7 G N -0.600 108.281 108.800 0.134 0.000 2.159 7 G HA2 -0.299 3.662 3.960 0.002 0.000 0.256 7 G HA3 -0.299 3.662 3.960 0.002 0.000 0.256 7 G C 0.244 175.220 174.900 0.127 0.000 0.977 7 G CA 0.489 45.655 45.100 0.110 0.000 0.652 7 G HN 0.438 nan 8.290 nan 0.000 0.531 8 L N 0.515 121.846 121.223 0.181 0.000 2.334 8 L HA 0.872 5.213 4.340 0.002 0.000 0.270 8 L C 0.843 177.892 176.870 0.298 0.000 1.018 8 L CA -0.353 54.607 54.840 0.200 0.000 0.811 8 L CB 2.110 44.254 42.059 0.143 0.000 1.271 8 L HN 0.373 nan 8.230 nan 0.000 0.443 9 T N -4.105 110.626 114.554 0.296 0.000 2.864 9 T HA 0.277 4.628 4.350 0.002 0.000 0.289 9 T C -0.069 174.862 174.700 0.384 0.000 1.082 9 T CA -0.634 61.632 62.100 0.276 0.000 1.009 9 T CB 1.681 70.638 68.868 0.149 0.000 1.234 9 T HN 0.652 nan 8.240 nan 0.000 0.526 10 D N -0.752 119.821 120.400 0.288 0.000 2.319 10 D HA 0.159 4.800 4.640 0.002 0.000 0.230 10 D C -0.153 176.283 176.300 0.228 0.000 1.094 10 D CA 0.026 54.223 54.000 0.328 0.000 0.856 10 D CB -0.037 40.888 40.800 0.208 0.000 0.915 10 D HN 0.548 nan 8.370 nan 0.000 0.517 11 D N 0.175 120.688 120.400 0.189 0.000 2.337 11 D HA 0.240 4.881 4.640 0.002 0.000 0.238 11 D C -0.973 175.416 176.300 0.149 0.000 1.331 11 D CA -0.309 53.786 54.000 0.158 0.000 0.967 11 D CB 0.459 41.325 40.800 0.110 0.000 1.382 11 D HN -0.012 nan 8.370 nan 0.000 0.549 12 M N 0.643 120.355 119.600 0.186 0.000 2.716 12 M HA 0.514 4.995 4.480 0.002 0.000 0.307 12 M C 0.307 176.702 176.300 0.157 0.000 1.223 12 M CA -0.830 54.571 55.300 0.169 0.000 0.871 12 M CB 2.344 35.058 32.600 0.191 0.000 1.739 12 M HN 0.261 nan 8.290 nan 0.000 0.475 13 T N -0.759 113.853 114.554 0.097 0.000 2.940 13 T HA 0.893 5.244 4.350 0.002 0.000 0.288 13 T C -0.672 173.998 174.700 -0.050 0.000 1.045 13 T CA -0.892 61.215 62.100 0.012 0.000 1.018 13 T CB 1.718 70.555 68.868 -0.052 0.000 1.151 13 T HN 0.551 nan 8.240 nan 0.000 0.529 14 M N 0.948 120.421 119.600 -0.212 0.000 2.550 14 M HA 0.486 4.967 4.480 0.002 0.000 0.292 14 M C -1.090 174.806 176.300 -0.673 0.000 1.221 14 M CA -0.609 54.476 55.300 -0.360 0.000 0.873 14 M CB 2.514 34.916 32.600 -0.330 0.000 1.727 14 M HN 0.645 nan 8.290 nan 0.000 0.459 15 H N 1.209 120.072 119.070 -0.345 0.000 2.589 15 H HA 0.634 5.191 4.556 0.002 0.000 0.351 15 H C -1.662 173.377 175.328 -0.482 0.000 1.074 15 H CA -0.405 55.539 56.048 -0.172 0.000 1.203 15 H CB 1.297 31.160 29.762 0.168 0.000 1.558 15 H HN 0.514 nan 8.280 nan 0.000 0.522 16 F N 1.181 121.222 119.950 0.153 0.000 2.563 16 F HA 0.550 5.078 4.527 0.002 0.000 0.316 16 F C 0.340 176.219 175.800 0.131 0.000 1.076 16 F CA -0.851 57.206 58.000 0.094 0.000 0.921 16 F CB 2.340 41.413 39.000 0.123 0.000 1.209 16 F HN 0.232 nan 8.300 nan 0.000 0.462 17 R N 3.140 123.826 120.500 0.310 0.000 2.510 17 R HA 0.606 4.947 4.340 0.002 0.000 0.287 17 R C -1.868 174.578 176.300 0.243 0.000 1.084 17 R CA -0.560 55.695 56.100 0.257 0.000 0.934 17 R CB 1.776 32.218 30.300 0.235 0.000 1.201 17 R HN 0.903 nan 8.270 nan 0.000 0.431 18 M N 3.462 123.213 119.600 0.253 0.000 2.326 18 M HA 0.451 4.932 4.480 0.002 0.000 0.306 18 M C -1.518 174.831 176.300 0.083 0.000 1.054 18 M CA -0.390 55.024 55.300 0.190 0.000 0.922 18 M CB 2.144 34.940 32.600 0.326 0.000 1.632 18 M HN 0.622 nan 8.290 nan 0.000 0.436 19 E N 2.578 122.745 120.200 -0.055 0.000 2.222 19 E HA 0.812 5.163 4.350 0.002 0.000 0.267 19 E C -0.674 175.661 176.600 -0.442 0.000 0.884 19 E CA -0.873 55.418 56.400 -0.181 0.000 0.764 19 E CB 2.513 32.166 29.700 -0.078 0.000 1.169 19 E HN 0.908 nan 8.360 nan 0.000 0.413 20 G N 0.276 108.574 108.800 -0.836 0.000 2.550 20 G HA2 0.506 4.467 3.960 0.002 0.000 0.293 20 G HA3 0.506 4.467 3.960 0.002 0.000 0.293 20 G C -1.770 172.722 174.900 -0.679 0.000 1.402 20 G CA -0.460 44.077 45.100 -0.939 0.000 0.784 20 G HN 0.603 nan 8.290 nan 0.000 0.482 21 C N 0.061 119.361 119.300 0.000 0.000 2.871 21 C HA 0.686 5.147 4.460 0.002 0.000 0.378 21 C C -1.251 174.014 174.990 0.459 0.000 1.052 21 C CA -0.305 58.917 59.018 0.341 0.000 1.250 21 C CB 0.481 28.406 27.740 0.307 0.000 1.689 21 C HN 0.782 nan 8.230 nan 0.000 0.506 22 V N 6.361 126.552 119.914 0.461 0.000 2.443 22 V HA 0.474 4.595 4.120 0.002 0.000 0.293 22 V C -0.180 176.080 176.094 0.277 0.000 1.021 22 V CA -0.052 62.400 62.300 0.254 0.000 0.848 22 V CB 1.607 33.287 31.823 -0.238 0.000 0.998 22 V HN 0.994 nan 8.190 nan 0.000 0.424 23 D N 4.471 125.008 120.400 0.228 0.000 2.708 23 D HA -0.208 4.433 4.640 0.002 0.000 0.236 23 D C 1.335 177.758 176.300 0.205 0.000 1.146 23 D CA 1.770 55.887 54.000 0.195 0.000 0.662 23 D CB -0.897 40.024 40.800 0.201 0.000 1.059 23 D HN 1.413 nan 8.370 nan 0.000 0.428 24 G N -0.217 108.707 108.800 0.206 0.000 2.199 24 G HA2 -0.364 3.597 3.960 0.002 0.000 0.254 24 G HA3 -0.364 3.597 3.960 0.002 0.000 0.254 24 G C 0.112 175.148 174.900 0.226 0.000 0.982 24 G CA 0.539 45.748 45.100 0.181 0.000 0.632 24 G HN 0.735 nan 8.290 nan 0.000 0.529 25 H N 1.667 120.883 119.070 0.244 0.000 2.761 25 H HA 0.610 5.167 4.556 0.002 0.000 0.284 25 H C 0.626 176.196 175.328 0.403 0.000 1.105 25 H CA -0.281 55.946 56.048 0.298 0.000 1.352 25 H CB 0.321 30.290 29.762 0.346 0.000 1.423 25 H HN 0.278 nan 8.280 nan 0.000 0.464 26 K N 5.091 125.464 120.400 -0.045 0.000 2.185 26 K HA 0.323 4.644 4.320 0.002 0.000 0.271 26 K C -0.929 175.765 176.600 0.158 0.000 1.013 26 K CA -0.461 55.861 56.287 0.058 0.000 0.943 26 K CB 1.048 33.540 32.500 -0.014 0.000 0.998 26 K HN 0.520 nan 8.250 nan 0.000 0.468 27 F N -2.333 117.691 119.950 0.123 0.000 2.713 27 F HA 0.631 5.159 4.527 0.002 0.000 0.311 27 F C -1.446 174.436 175.800 0.137 0.000 1.141 27 F CA -1.335 56.755 58.000 0.149 0.000 0.939 27 F CB 0.992 40.154 39.000 0.269 0.000 1.325 27 F HN 0.099 nan 8.300 nan 0.000 0.453 28 V N 2.542 122.619 119.914 0.272 0.000 2.686 28 V HA 0.567 4.688 4.120 0.002 0.000 0.306 28 V C -0.697 175.554 176.094 0.262 0.000 1.065 28 V CA -0.661 61.741 62.300 0.171 0.000 0.894 28 V CB 2.002 33.884 31.823 0.098 0.000 1.004 28 V HN 0.753 nan 8.190 nan 0.000 0.424 29 I N 3.217 123.945 120.570 0.262 0.000 2.545 29 I HA 0.545 4.717 4.170 0.002 0.000 0.292 29 I C -0.303 175.907 176.117 0.154 0.000 1.040 29 I CA -0.398 61.019 61.300 0.196 0.000 1.068 29 I CB 2.390 40.545 38.000 0.258 0.000 1.251 29 I HN 0.619 nan 8.210 nan 0.000 0.424 30 E N 2.803 123.045 120.200 0.069 0.000 2.244 30 E HA 0.827 5.178 4.350 0.002 0.000 0.266 30 E C -0.661 175.958 176.600 0.031 0.000 0.914 30 E CA -0.699 55.761 56.400 0.100 0.000 0.794 30 E CB 2.582 32.334 29.700 0.086 0.000 1.210 30 E HN 0.790 nan 8.360 nan 0.000 0.414 31 G N 1.303 110.192 108.800 0.149 0.000 2.550 31 G HA2 0.429 4.390 3.960 0.002 0.000 0.293 31 G HA3 0.429 4.390 3.960 0.002 0.000 0.293 31 G C -1.731 173.359 174.900 0.317 0.000 1.402 31 G CA -0.803 44.356 45.100 0.098 0.000 0.784 31 G HN 0.631 nan 8.290 nan 0.000 0.482 32 N N -1.872 116.975 118.700 0.245 0.000 2.732 32 N HA 0.866 5.608 4.740 0.002 0.000 0.259 32 N C -0.117 175.513 175.510 0.200 0.000 1.402 32 N CA -0.152 53.008 53.050 0.182 0.000 0.829 32 N CB 1.852 40.374 38.487 0.060 0.000 1.495 32 N HN 1.419 nan 8.380 nan 0.000 0.511 33 G N -1.032 107.832 108.800 0.107 0.000 2.488 33 G HA2 0.503 4.464 3.960 0.002 0.000 0.301 33 G HA3 0.503 4.464 3.960 0.002 0.000 0.301 33 G C -2.226 172.711 174.900 0.062 0.000 1.339 33 G CA -0.840 44.337 45.100 0.128 0.000 0.803 33 G HN 1.102 nan 8.290 nan 0.000 0.482 34 N N -1.059 117.699 118.700 0.097 0.000 2.591 34 N HA 0.744 5.485 4.740 0.002 0.000 0.263 34 N C -0.346 175.271 175.510 0.178 0.000 1.308 34 N CA -0.086 53.029 53.050 0.109 0.000 0.837 34 N CB 1.951 40.474 38.487 0.061 0.000 1.548 34 N HN 1.786 nan 8.380 nan 0.000 0.493 35 G N -0.101 108.849 108.800 0.249 0.000 2.349 35 G HA2 0.222 4.184 3.960 0.002 0.000 0.294 35 G HA3 0.222 4.184 3.960 0.002 0.000 0.294 35 G C -2.128 173.061 174.900 0.482 0.000 1.380 35 G CA -0.678 44.627 45.100 0.343 0.000 0.811 35 G HN 0.668 nan 8.290 nan 0.000 0.519 36 N N 0.552 119.540 118.700 0.480 0.000 2.564 36 N HA 0.490 5.231 4.740 0.002 0.000 0.248 36 N C -1.760 173.918 175.510 0.279 0.000 0.986 36 N CA -2.298 50.963 53.050 0.351 0.000 0.921 36 N CB 2.513 41.160 38.487 0.267 0.000 1.136 36 N HN 0.001 nan 8.380 nan 0.000 0.509 37 P HA -0.029 nan 4.420 nan 0.000 0.218 37 P C 0.834 177.919 177.300 -0.359 0.000 1.148 37 P CA 1.148 63.922 63.100 -0.543 0.000 0.822 37 P CB 0.011 31.129 31.700 -0.969 0.000 0.784 38 F N -0.340 119.632 119.950 0.038 0.000 2.604 38 F HA -0.016 4.511 4.527 0.001 0.000 0.298 38 F C 1.865 177.724 175.800 0.098 0.000 1.131 38 F CA 1.089 59.130 58.000 0.067 0.000 1.457 38 F CB -0.432 38.603 39.000 0.057 0.000 1.095 38 F HN -0.129 nan 8.300 nan 0.000 0.574 39 K N -0.417 120.125 120.400 0.237 0.000 2.374 39 K HA 0.241 4.562 4.320 0.002 0.000 0.202 39 K C 1.110 177.853 176.600 0.239 0.000 1.040 39 K CA 0.382 56.800 56.287 0.219 0.000 1.085 39 K CB 0.709 33.320 32.500 0.184 0.000 0.873 39 K HN 0.154 nan 8.250 nan 0.000 0.539 40 G N 2.895 111.826 108.800 0.217 0.000 2.305 40 G HA2 -0.308 3.653 3.960 0.002 0.000 0.287 40 G HA3 -0.308 3.653 3.960 0.002 0.000 0.287 40 G C -0.260 174.823 174.900 0.305 0.000 1.036 40 G CA 0.870 46.127 45.100 0.261 0.000 0.887 40 G HN 0.227 nan 8.290 nan 0.000 0.505 41 K N 0.125 120.663 120.400 0.228 0.000 2.426 41 K HA 0.659 4.980 4.320 0.002 0.000 0.254 41 K C -0.050 176.530 176.600 -0.034 0.000 0.936 41 K CA -0.690 55.586 56.287 -0.017 0.000 0.801 41 K CB 1.046 33.433 32.500 -0.187 0.000 1.139 41 K HN 0.577 nan 8.250 nan 0.000 0.424 42 Q N 2.701 122.304 119.800 -0.329 0.000 2.416 42 Q HA 0.506 4.847 4.340 0.002 0.000 0.281 42 Q C -1.344 174.328 176.000 -0.547 0.000 1.067 42 Q CA -0.938 54.600 55.803 -0.441 0.000 0.809 42 Q CB 1.553 29.736 28.738 -0.925 0.000 1.418 42 Q HN 0.395 nan 8.270 nan 0.000 0.411 43 F N 1.318 121.168 119.950 -0.167 0.000 2.477 43 F HA 0.587 5.113 4.527 -0.000 0.000 0.335 43 F C -0.519 175.206 175.800 -0.125 0.000 1.130 43 F CA -0.778 57.155 58.000 -0.111 0.000 0.948 43 F CB 1.598 40.555 39.000 -0.071 0.000 1.154 43 F HN 0.374 nan 8.300 nan 0.000 0.439 44 I N 3.826 124.367 120.570 -0.050 0.000 2.436 44 I HA 0.312 4.483 4.170 0.002 0.000 0.289 44 I C -0.861 175.101 176.117 -0.259 0.000 1.010 44 I CA -0.734 60.447 61.300 -0.199 0.000 1.098 44 I CB 1.546 39.259 38.000 -0.478 0.000 1.266 44 I HN 0.487 nan 8.210 nan 0.000 0.434 45 N N 8.098 126.660 118.700 -0.230 0.000 2.469 45 N HA 0.545 5.286 4.740 0.002 0.000 0.253 45 N C -1.011 174.247 175.510 -0.421 0.000 0.970 45 N CA -0.346 52.547 53.050 -0.262 0.000 0.940 45 N CB 2.006 40.421 38.487 -0.121 0.000 1.128 45 N HN 0.409 nan 8.380 nan 0.000 0.503 46 L N 0.804 121.610 121.223 -0.694 0.000 2.342 46 L HA 0.625 4.966 4.340 0.002 0.000 0.271 46 L C -0.246 176.173 176.870 -0.751 0.000 1.008 46 L CA -0.920 53.395 54.840 -0.876 0.000 0.818 46 L CB 2.245 43.385 42.059 -1.532 0.000 1.296 46 L HN 0.431 nan 8.230 nan 0.000 0.427 47 C N 2.267 121.266 119.300 -0.502 0.000 2.535 47 C HA 0.588 5.049 4.460 0.002 0.000 0.319 47 C C -0.276 174.614 174.990 -0.167 0.000 1.171 47 C CA -0.463 58.382 59.018 -0.289 0.000 1.394 47 C CB 1.416 29.069 27.740 -0.144 0.000 1.990 47 C HN 0.537 nan 8.230 nan 0.000 0.466 48 V N 8.262 128.134 119.914 -0.070 0.000 2.405 48 V HA 0.160 4.281 4.120 0.002 0.000 0.264 48 V C 1.114 177.246 176.094 0.064 0.000 1.048 48 V CA 0.399 62.734 62.300 0.058 0.000 0.966 48 V CB 0.652 32.545 31.823 0.117 0.000 1.015 48 V HN 0.834 nan 8.190 nan 0.000 0.477 49 I N 0.993 121.613 120.570 0.084 0.000 3.645 49 I HA 0.427 4.598 4.170 0.002 0.000 0.300 49 I C 0.538 176.707 176.117 0.086 0.000 1.260 49 I CA 0.460 61.802 61.300 0.071 0.000 1.365 49 I CB 0.331 38.368 38.000 0.062 0.000 1.077 49 I HN 0.487 nan 8.210 nan 0.000 0.439 50 E N 0.961 121.235 120.200 0.123 0.000 2.292 50 E HA 0.495 4.846 4.350 0.002 0.000 0.272 50 E C 0.045 176.753 176.600 0.180 0.000 0.881 50 E CA -0.282 56.190 56.400 0.119 0.000 0.754 50 E CB 2.010 31.766 29.700 0.094 0.000 1.201 50 E HN 0.268 nan 8.360 nan 0.000 0.425 51 G N 2.070 110.962 108.800 0.154 0.000 2.159 51 G HA2 -0.234 3.727 3.960 0.002 0.000 0.256 51 G HA3 -0.234 3.727 3.960 0.002 0.000 0.256 51 G C 0.417 175.505 174.900 0.313 0.000 0.977 51 G CA -0.159 45.084 45.100 0.238 0.000 0.652 51 G HN 0.722 nan 8.290 nan 0.000 0.531 52 G N 0.459 109.359 108.800 0.166 0.000 2.420 52 G HA2 0.693 4.654 3.960 0.002 0.000 0.284 52 G HA3 0.693 4.654 3.960 0.002 0.000 0.284 52 G C -1.175 173.755 174.900 0.050 0.000 1.177 52 G CA -0.394 44.755 45.100 0.082 0.000 0.841 52 G HN 0.340 nan 8.290 nan 0.000 0.527 53 P HA 0.285 nan 4.420 nan 0.000 0.278 53 P C -0.150 177.037 177.300 -0.189 0.000 1.238 53 P CA -0.489 62.562 63.100 -0.082 0.000 0.794 53 P CB 1.328 32.971 31.700 -0.095 0.000 0.955 54 L N 4.268 125.285 121.223 -0.345 0.000 2.453 54 L HA 0.124 4.466 4.340 0.002 0.000 0.272 54 L C -0.804 175.642 176.870 -0.707 0.000 1.182 54 L CA -1.326 53.095 54.840 -0.698 0.000 0.858 54 L CB 0.276 41.635 42.059 -1.167 0.000 1.120 54 L HN 0.343 nan 8.230 nan 0.000 0.474 55 P HA -0.040 nan 4.420 nan 0.000 0.236 55 P C -0.248 176.851 177.300 -0.333 0.000 1.177 55 P CA 0.594 63.438 63.100 -0.426 0.000 0.773 55 P CB 0.049 31.553 31.700 -0.327 0.000 0.878 56 F N -1.142 118.596 119.950 -0.353 0.000 2.507 56 F HA 0.680 5.208 4.527 0.002 0.000 0.327 56 F C 0.507 176.052 175.800 -0.425 0.000 1.068 56 F CA -2.042 55.716 58.000 -0.402 0.000 0.965 56 F CB 0.282 39.007 39.000 -0.459 0.000 1.192 56 F HN -0.346 nan 8.300 nan 0.000 0.476 57 S N 1.592 117.134 115.700 -0.263 0.000 2.544 57 S HA -0.005 4.466 4.470 0.002 0.000 0.290 57 S C 1.224 175.648 174.600 -0.294 0.000 1.276 57 S CA -0.091 57.915 58.200 -0.324 0.000 1.075 57 S CB 0.140 63.161 63.200 -0.300 0.000 0.849 57 S HN 0.859 nan 8.310 nan 0.000 0.494 58 E N 3.447 123.348 120.200 -0.498 0.000 2.472 58 E HA -0.155 4.196 4.350 0.002 0.000 0.200 58 E C 0.401 176.795 176.600 -0.343 0.000 1.046 58 E CA 0.684 56.751 56.400 -0.554 0.000 0.871 58 E CB -0.260 28.708 29.700 -1.220 0.000 0.806 58 E HN 0.715 nan 8.360 nan 0.000 0.533 59 D N 1.829 122.075 120.400 -0.257 0.000 2.263 59 D HA -0.126 4.516 4.640 0.002 0.000 0.208 59 D C 2.163 178.653 176.300 0.317 0.000 0.971 59 D CA 1.217 55.198 54.000 -0.033 0.000 0.867 59 D CB -0.214 40.457 40.800 -0.216 0.000 0.929 59 D HN 0.560 nan 8.370 nan 0.000 0.492 60 I N -2.018 118.671 120.570 0.198 0.000 2.756 60 I HA -0.139 4.032 4.170 0.002 0.000 0.262 60 I C 1.774 178.055 176.117 0.273 0.000 1.225 60 I CA 0.937 62.503 61.300 0.444 0.000 1.472 60 I CB -0.295 37.848 38.000 0.237 0.000 1.094 60 I HN -0.110 nan 8.210 nan 0.000 0.454 61 L N 0.265 121.500 121.223 0.020 0.000 2.529 61 L HA 0.096 4.437 4.340 0.002 0.000 0.223 61 L C 2.515 179.590 176.870 0.342 0.000 1.113 61 L CA 0.132 54.910 54.840 -0.103 0.000 0.861 61 L CB -0.394 41.681 42.059 0.027 0.000 1.012 61 L HN 0.149 nan 8.230 nan 0.000 0.461 62 S N 1.190 117.167 115.700 0.462 0.000 2.374 62 S HA -0.235 4.236 4.470 0.002 0.000 0.227 62 S C 1.987 176.819 174.600 0.387 0.000 1.037 62 S CA 1.625 60.123 58.200 0.498 0.000 1.024 62 S CB -0.259 63.238 63.200 0.495 0.000 0.861 62 S HN 0.524 nan 8.310 nan 0.000 0.456 63 A N 0.302 123.281 122.820 0.265 0.000 2.252 63 A HA 0.529 4.850 4.320 0.002 0.000 0.207 63 A C 1.795 179.483 177.584 0.174 0.000 1.194 63 A CA 0.793 52.910 52.037 0.134 0.000 0.809 63 A CB -0.492 18.534 19.000 0.043 0.000 0.814 63 A HN 0.456 nan 8.150 nan 0.000 0.482 64 A N -1.082 121.894 122.820 0.259 0.000 2.195 64 A HA 0.520 4.841 4.320 0.002 0.000 0.210 64 A C 0.500 178.138 177.584 0.088 0.000 1.165 64 A CA 0.023 52.237 52.037 0.295 0.000 0.806 64 A CB -0.152 18.884 19.000 0.060 0.000 0.847 64 A HN 0.383 nan 8.150 nan 0.000 0.482 70 R N 1.794 122.326 120.500 0.054 0.000 2.339 70 R HA 0.143 4.484 4.340 0.002 0.000 0.199 70 R C 1.301 177.399 176.300 -0.336 0.000 1.018 70 R CA 0.159 55.946 56.100 -0.522 0.000 1.036 70 R CB 0.003 29.180 30.300 -1.871 0.000 0.899 70 R HN 0.569 nan 8.270 nan 0.000 0.473 71 L N -0.621 120.565 121.223 -0.061 0.000 2.201 71 L HA -0.060 4.281 4.340 0.002 0.000 0.212 71 L C 0.630 177.308 176.870 -0.319 0.000 1.105 71 L CA 0.957 55.696 54.840 -0.168 0.000 0.775 71 L CB -0.312 41.618 42.059 -0.215 0.000 0.913 71 L HN -0.004 nan 8.230 nan 0.000 0.440 72 F N 0.726 120.674 119.950 -0.004 0.000 2.626 72 F HA 0.168 4.697 4.527 0.002 0.000 0.353 72 F C 0.197 175.992 175.800 -0.008 0.000 1.230 72 F CA 0.074 58.076 58.000 0.004 0.000 1.298 72 F CB -0.165 38.864 39.000 0.048 0.000 1.670 72 F HN -0.176 nan 8.300 nan 0.000 0.633 73 T N 0.100 114.694 114.554 0.067 0.000 2.971 73 T HA 0.140 4.491 4.350 0.002 0.000 0.304 73 T C -0.758 173.972 174.700 0.050 0.000 1.038 73 T CA -0.878 61.236 62.100 0.025 0.000 1.007 73 T CB 1.901 70.767 68.868 -0.003 0.000 1.055 73 T HN 0.337 nan 8.240 nan 0.000 0.451 74 E N 2.692 122.890 120.200 -0.003 0.000 2.152 74 E HA 0.234 4.585 4.350 0.002 0.000 0.285 74 E C -1.267 175.303 176.600 -0.049 0.000 1.043 74 E CA -0.428 56.001 56.400 0.048 0.000 0.839 74 E CB 0.481 30.224 29.700 0.072 0.000 1.069 74 E HN 0.551 nan 8.360 nan 0.000 0.399 75 Y N 5.660 125.967 120.300 0.012 0.000 2.331 75 Y HA 0.289 4.840 4.550 0.002 0.000 0.338 75 Y C -1.703 174.191 175.900 -0.010 0.000 0.976 75 Y CA -1.998 56.087 58.100 -0.024 0.000 1.137 75 Y CB 1.203 39.639 38.460 -0.039 0.000 1.172 75 Y HN 0.550 nan 8.280 nan 0.000 0.478 76 P HA 0.105 nan 4.420 nan 0.000 0.274 76 P C 0.090 177.426 177.300 0.060 0.000 1.237 76 P CA -0.179 62.948 63.100 0.046 0.000 0.793 76 P CB 1.183 32.878 31.700 -0.008 0.000 0.977 77 E N 1.273 121.497 120.200 0.040 0.000 2.086 77 E HA -0.207 4.144 4.350 0.002 0.000 0.205 77 E C 1.857 178.460 176.600 0.005 0.000 1.027 77 E CA 1.908 58.323 56.400 0.026 0.000 0.830 77 E CB -0.805 28.903 29.700 0.013 0.000 0.751 77 E HN 0.724 nan 8.360 nan 0.000 0.456 78 G N 0.495 109.288 108.800 -0.012 0.000 2.956 78 G HA2 0.103 4.064 3.960 0.002 0.000 0.207 78 G HA3 0.103 4.064 3.960 0.002 0.000 0.207 78 G C 0.439 175.302 174.900 -0.061 0.000 1.162 78 G CA -0.075 45.004 45.100 -0.036 0.000 0.796 78 G HN 0.039 nan 8.290 nan 0.000 0.527 79 I N 0.895 121.438 120.570 -0.045 0.000 2.418 79 I HA 0.200 4.371 4.170 0.002 0.000 0.287 79 I C -0.187 175.881 176.117 -0.082 0.000 1.008 79 I CA -1.037 60.210 61.300 -0.089 0.000 1.104 79 I CB 2.537 40.464 38.000 -0.122 0.000 1.264 79 I HN -0.317 nan 8.210 nan 0.000 0.438 80 V N 4.701 124.529 119.914 -0.143 0.000 2.599 80 V HA -0.078 4.044 4.120 0.002 0.000 0.300 80 V C 0.367 176.219 176.094 -0.404 0.000 1.034 80 V CA 0.420 62.608 62.300 -0.186 0.000 1.115 80 V CB 0.598 32.346 31.823 -0.124 0.000 0.934 80 V HN 0.676 nan 8.190 nan 0.000 0.485 81 D N 3.576 123.672 120.400 -0.507 0.000 2.500 81 D HA 0.082 4.723 4.640 0.002 0.000 0.219 81 D C 0.599 176.572 176.300 -0.546 0.000 1.137 81 D CA -0.374 53.081 54.000 -0.908 0.000 0.946 81 D CB 0.280 40.676 40.800 -0.672 0.000 1.022 81 D HN 0.577 nan 8.370 nan 0.000 0.518 82 Y N 3.331 123.226 120.300 -0.676 0.000 2.207 82 Y HA -0.241 4.310 4.550 0.002 0.000 0.287 82 Y C 1.115 176.613 175.900 -0.670 0.000 1.156 82 Y CA 1.757 59.469 58.100 -0.647 0.000 1.182 82 Y CB -0.111 37.856 38.460 -0.822 0.000 0.979 82 Y HN 0.323 nan 8.280 nan 0.000 0.521 83 F N 0.105 119.889 119.950 -0.276 0.000 2.098 83 F HA -0.101 4.428 4.527 0.002 0.000 0.294 83 F C 2.296 177.888 175.800 -0.348 0.000 1.107 83 F CA 1.517 59.305 58.000 -0.353 0.000 1.234 83 F CB -0.495 38.285 39.000 -0.368 0.000 1.002 83 F HN -0.213 nan 8.300 nan 0.000 0.472 84 K N 0.089 120.369 120.400 -0.200 0.000 2.211 84 K HA -0.113 4.208 4.320 0.002 0.000 0.203 84 K C 1.537 177.766 176.600 -0.617 0.000 1.050 84 K CA 1.038 57.148 56.287 -0.296 0.000 0.945 84 K CB -0.309 32.058 32.500 -0.222 0.000 0.732 84 K HN 0.146 nan 8.250 nan 0.000 0.451 85 N N 0.777 119.105 118.700 -0.620 0.000 2.364 85 N HA -0.112 4.629 4.740 0.002 0.000 0.183 85 N C 1.598 176.834 175.510 -0.457 0.000 1.022 85 N CA 1.299 53.940 53.050 -0.681 0.000 0.883 85 N CB -0.083 38.149 38.487 -0.424 0.000 0.965 85 N HN 0.184 nan 8.380 nan 0.000 0.438 86 S N -1.239 114.230 115.700 -0.384 0.000 2.593 86 S HA 0.118 4.589 4.470 0.002 0.000 0.217 86 S C 0.798 175.345 174.600 -0.088 0.000 0.966 86 S CA -0.522 57.537 58.200 -0.235 0.000 0.914 86 S CB -0.357 62.700 63.200 -0.238 0.000 0.776 86 S HN 0.100 nan 8.310 nan 0.000 0.523 87 C N 3.073 122.313 119.300 -0.101 0.000 2.351 87 C HA 0.546 5.007 4.460 0.002 0.000 0.359 87 C C -0.852 174.189 174.990 0.086 0.000 1.193 87 C CA -1.450 57.580 59.018 0.019 0.000 2.270 87 C CB 1.383 29.142 27.740 0.031 0.000 2.369 87 C HN 0.366 nan 8.230 nan 0.000 0.553 88 P HA 0.013 nan 4.420 nan 0.000 0.245 88 P C 0.979 178.323 177.300 0.073 0.000 1.212 88 P CA 0.943 64.093 63.100 0.083 0.000 0.774 88 P CB 0.001 31.748 31.700 0.079 0.000 0.999 89 A N 0.304 123.160 122.820 0.060 0.000 1.902 89 A HA 0.271 4.592 4.320 0.002 0.000 0.217 89 A C 1.392 179.025 177.584 0.081 0.000 1.181 89 A CA 1.758 53.831 52.037 0.059 0.000 0.623 89 A CB -1.355 17.670 19.000 0.042 0.000 0.818 89 A HN 0.424 nan 8.150 nan 0.000 0.443 90 G N -2.444 106.420 108.800 0.106 0.000 2.447 90 G HA2 0.206 4.167 3.960 0.002 0.000 0.220 90 G HA3 0.206 4.167 3.960 0.002 0.000 0.220 90 G C -0.361 174.701 174.900 0.271 0.000 1.261 90 G CA 0.067 45.279 45.100 0.188 0.000 1.000 90 G HN 1.927 nan 8.290 nan 0.000 0.515 91 Y N -1.852 118.527 120.300 0.131 0.000 2.705 91 Y HA 0.854 5.405 4.550 0.001 0.000 0.332 91 Y C 0.070 176.076 175.900 0.176 0.000 1.221 91 Y CA -0.156 58.052 58.100 0.181 0.000 1.059 91 Y CB 1.339 39.988 38.460 0.316 0.000 1.298 91 Y HN 1.524 nan 8.280 nan 0.000 0.459 92 T N -0.782 113.803 114.554 0.051 0.000 2.916 92 T HA 0.754 5.105 4.350 0.002 0.000 0.292 92 T C -1.349 173.360 174.700 0.015 0.000 1.064 92 T CA -0.617 61.352 62.100 -0.218 0.000 1.011 92 T CB 2.189 70.951 68.868 -0.176 0.000 1.152 92 T HN 1.294 nan 8.240 nan 0.000 0.510 93 W N 0.126 121.196 121.300 -0.382 0.000 3.137 93 W HA 0.580 5.241 4.660 0.002 0.000 0.324 93 W C -1.879 174.237 176.519 -0.671 0.000 1.253 93 W CA -0.892 56.276 57.345 -0.295 0.000 1.183 93 W CB 0.854 30.322 29.460 0.013 0.000 1.424 93 W HN 0.731 nan 8.180 nan 0.000 0.566 94 H N 2.053 121.267 119.070 0.239 0.000 2.782 94 H HA 0.484 5.041 4.556 0.002 0.000 0.347 94 H C -0.982 174.423 175.328 0.128 0.000 1.038 94 H CA -0.676 55.428 56.048 0.094 0.000 1.255 94 H CB 3.239 32.998 29.762 -0.005 0.000 1.623 94 H HN 0.423 nan 8.280 nan 0.000 0.525 95 R N 1.567 122.211 120.500 0.240 0.000 2.795 95 R HA 0.498 4.839 4.340 0.002 0.000 0.275 95 R C -0.930 175.316 176.300 -0.090 0.000 0.981 95 R CA -0.631 55.448 56.100 -0.034 0.000 0.917 95 R CB 1.731 31.894 30.300 -0.229 0.000 1.202 95 R HN 0.714 nan 8.270 nan 0.000 0.469 96 S N 2.038 117.612 115.700 -0.210 0.000 2.503 96 S HA 0.621 5.092 4.470 0.002 0.000 0.301 96 S C -0.939 173.499 174.600 -0.269 0.000 1.087 96 S CA -0.712 57.434 58.200 -0.089 0.000 1.042 96 S CB 1.133 64.308 63.200 -0.041 0.000 1.043 96 S HN 0.359 nan 8.310 nan 0.000 0.489 97 F N 1.084 120.936 119.950 -0.163 0.000 2.382 97 F HA 0.497 5.025 4.527 0.001 0.000 0.361 97 F C 0.671 176.341 175.800 -0.217 0.000 1.109 97 F CA -0.791 57.085 58.000 -0.207 0.000 1.031 97 F CB 1.507 40.412 39.000 -0.157 0.000 1.234 97 F HN 0.430 nan 8.300 nan 0.000 0.445 98 R N 3.599 124.026 120.500 -0.121 0.000 2.275 98 R HA 0.462 4.803 4.340 0.002 0.000 0.326 98 R C -1.208 174.981 176.300 -0.185 0.000 0.973 98 R CA -0.603 55.446 56.100 -0.086 0.000 0.854 98 R CB 1.093 31.362 30.300 -0.053 0.000 1.156 98 R HN 0.403 nan 8.270 nan 0.000 0.487 99 F N 1.344 121.300 119.950 0.010 0.000 2.371 99 F HA 0.066 4.594 4.527 0.001 0.000 0.329 99 F C 1.953 177.702 175.800 -0.084 0.000 1.107 99 F CA -0.440 57.500 58.000 -0.100 0.000 1.137 99 F CB 1.044 40.011 39.000 -0.056 0.000 1.214 99 F HN 0.550 nan 8.300 nan 0.000 0.536 100 E N -0.179 120.046 120.200 0.041 0.000 2.331 100 E HA -0.219 4.132 4.350 0.002 0.000 0.199 100 E C 0.348 177.043 176.600 0.159 0.000 1.008 100 E CA 1.458 57.906 56.400 0.080 0.000 0.843 100 E CB -0.455 29.288 29.700 0.072 0.000 0.761 100 E HN 0.673 nan 8.360 nan 0.000 0.507 101 D N -0.475 120.082 120.400 0.262 0.000 2.395 101 D HA 0.150 4.791 4.640 0.002 0.000 0.226 101 D C 1.223 177.606 176.300 0.139 0.000 1.146 101 D CA 0.227 54.358 54.000 0.219 0.000 0.830 101 D CB 0.455 41.420 40.800 0.276 0.000 0.958 101 D HN 0.313 nan 8.370 nan 0.000 0.501 102 G N -0.395 108.474 108.800 0.115 0.000 2.217 102 G HA2 -0.210 3.751 3.960 0.002 0.000 0.246 102 G HA3 -0.210 3.751 3.960 0.002 0.000 0.246 102 G C 0.604 175.508 174.900 0.007 0.000 0.990 102 G CA 0.040 45.173 45.100 0.055 0.000 0.627 102 G HN 0.846 nan 8.290 nan 0.000 0.522 103 A N -0.271 122.532 122.820 -0.027 0.000 2.483 103 A HA 0.633 4.954 4.320 0.002 0.000 0.238 103 A C 0.272 177.825 177.584 -0.053 0.000 1.070 103 A CA 0.891 52.747 52.037 -0.302 0.000 0.770 103 A CB 0.912 19.314 19.000 -0.996 0.000 1.008 103 A HN 1.276 nan 8.150 nan 0.000 0.497 104 V N 1.421 121.265 119.914 -0.117 0.000 2.709 104 V HA 0.447 4.568 4.120 0.002 0.000 0.308 104 V C -0.360 175.755 176.094 0.035 0.000 1.062 104 V CA -0.538 61.785 62.300 0.037 0.000 0.901 104 V CB 1.540 33.368 31.823 0.010 0.000 1.003 104 V HN 1.108 nan 8.190 nan 0.000 0.425 105 C N 5.301 124.680 119.300 0.131 0.000 2.707 105 C HA 0.820 5.281 4.460 0.002 0.000 0.313 105 C C -0.383 174.623 174.990 0.026 0.000 1.209 105 C CA -0.752 58.233 59.018 -0.054 0.000 1.635 105 C CB 1.405 28.960 27.740 -0.308 0.000 2.206 105 C HN 0.895 nan 8.230 nan 0.000 0.485 106 I N -0.085 120.375 120.570 -0.184 0.000 2.686 106 I HA 0.840 5.011 4.170 0.002 0.000 0.295 106 I C -0.931 175.098 176.117 -0.147 0.000 1.114 106 I CA -0.234 61.075 61.300 0.015 0.000 1.038 106 I CB 1.573 39.604 38.000 0.052 0.000 1.238 106 I HN 0.703 nan 8.210 nan 0.000 0.420 107 C N 3.571 122.931 119.300 0.100 0.000 3.086 107 C HA 0.867 5.328 4.460 0.002 0.000 0.311 107 C C -0.693 174.239 174.990 -0.096 0.000 1.260 107 C CA 0.194 59.222 59.018 0.016 0.000 1.426 107 C CB 1.941 29.844 27.740 0.270 0.000 1.826 107 C HN 0.985 nan 8.230 nan 0.000 0.474 108 S N 1.793 117.264 115.700 -0.381 0.000 2.546 108 S HA 0.959 5.430 4.470 0.002 0.000 0.274 108 S C -0.833 173.142 174.600 -1.042 0.000 1.121 108 S CA -0.162 57.611 58.200 -0.712 0.000 0.887 108 S CB 1.770 64.841 63.200 -0.214 0.000 1.094 108 S HN 1.449 nan 8.310 nan 0.000 0.474 109 A N 1.371 123.262 122.820 -1.547 0.000 2.566 109 A HA 0.820 5.141 4.320 0.002 0.000 0.292 109 A C -2.000 175.015 177.584 -0.949 0.000 1.112 109 A CA -0.588 50.721 52.037 -1.213 0.000 0.707 109 A CB 1.657 19.887 19.000 -1.282 0.000 1.302 109 A HN 0.669 nan 8.150 nan 0.000 0.409 110 D N 0.957 120.955 120.400 -0.669 0.000 2.593 110 D HA 0.556 5.197 4.640 0.002 0.000 0.251 110 D C -1.617 174.449 176.300 -0.389 0.000 1.140 110 D CA -0.117 53.620 54.000 -0.438 0.000 0.855 110 D CB 1.222 41.875 40.800 -0.245 0.000 1.267 110 D HN 0.214 nan 8.370 nan 0.000 0.532 111 I N 2.424 122.803 120.570 -0.319 0.000 2.377 111 I HA 0.323 4.494 4.170 0.002 0.000 0.293 111 I C 0.324 176.452 176.117 0.019 0.000 0.987 111 I CA -0.190 61.037 61.300 -0.122 0.000 1.185 111 I CB 2.054 40.035 38.000 -0.031 0.000 1.341 111 I HN 0.193 nan 8.210 nan 0.000 0.455 112 T N 5.154 119.762 114.554 0.091 0.000 2.861 112 T HA 0.578 4.929 4.350 0.002 0.000 0.287 112 T C -0.595 174.190 174.700 0.142 0.000 1.003 112 T CA -0.528 61.645 62.100 0.122 0.000 0.977 112 T CB 1.798 70.754 68.868 0.145 0.000 0.996 112 T HN 0.142 nan 8.240 nan 0.000 0.448 113 V N 3.759 123.745 119.914 0.120 0.000 2.439 113 V HA 0.430 4.551 4.120 0.002 0.000 0.282 113 V C 0.251 176.407 176.094 0.103 0.000 1.039 113 V CA -0.894 61.474 62.300 0.115 0.000 0.913 113 V CB 1.383 33.265 31.823 0.098 0.000 0.983 113 V HN 0.789 nan 8.190 nan 0.000 0.460 114 N N 4.449 123.215 118.700 0.109 0.000 2.801 114 N HA 0.186 4.927 4.740 0.002 0.000 0.235 114 N C 0.626 176.185 175.510 0.081 0.000 1.069 114 N CA -0.161 52.943 53.050 0.089 0.000 0.946 114 N CB 1.384 39.930 38.487 0.098 0.000 1.212 114 N HN 0.356 nan 8.380 nan 0.000 0.509 115 V N 3.418 123.373 119.914 0.069 0.000 2.407 115 V HA -0.195 3.926 4.120 0.002 0.000 0.248 115 V C 2.515 178.643 176.094 0.056 0.000 1.055 115 V CA 1.624 63.963 62.300 0.065 0.000 1.049 115 V CB -0.549 31.308 31.823 0.057 0.000 0.662 115 V HN 0.636 nan 8.190 nan 0.000 0.455 116 R N 0.293 120.821 120.500 0.047 0.000 2.117 116 R HA -0.216 4.125 4.340 0.002 0.000 0.243 116 R C 1.747 178.074 176.300 0.045 0.000 1.143 116 R CA 1.998 58.121 56.100 0.039 0.000 0.968 116 R CB 0.008 30.325 30.300 0.028 0.000 0.863 116 R HN 0.510 nan 8.270 nan 0.000 0.444 117 E N -0.503 119.732 120.200 0.059 0.000 2.501 117 E HA 0.047 4.398 4.350 0.002 0.000 0.201 117 E C -0.523 176.129 176.600 0.087 0.000 1.016 117 E CA -0.016 56.427 56.400 0.072 0.000 0.920 117 E CB 0.598 30.346 29.700 0.080 0.000 1.023 117 E HN 0.325 nan 8.360 nan 0.000 0.474 118 N N 0.476 119.226 118.700 0.084 0.000 2.714 118 N HA -0.209 4.532 4.740 0.002 0.000 0.253 118 N C -1.210 174.363 175.510 0.105 0.000 1.024 118 N CA 0.888 53.992 53.050 0.090 0.000 0.726 118 N CB -1.598 36.938 38.487 0.083 0.000 0.908 118 N HN 0.361 nan 8.380 nan 0.000 0.542 119 C N -1.429 117.942 119.300 0.119 0.000 3.285 119 C HA 0.864 5.325 4.460 0.002 0.000 0.320 119 C C -0.232 174.847 174.990 0.148 0.000 1.411 119 C CA -1.420 57.677 59.018 0.132 0.000 1.429 119 C CB 1.316 29.161 27.740 0.174 0.000 1.812 119 C HN 0.245 nan 8.230 nan 0.000 0.454 120 I N 1.733 122.387 120.570 0.141 0.000 2.433 120 I HA 0.365 4.536 4.170 0.002 0.000 0.292 120 I C -0.917 175.291 176.117 0.153 0.000 1.001 120 I CA -0.250 61.139 61.300 0.148 0.000 1.119 120 I CB 1.216 39.315 38.000 0.165 0.000 1.289 120 I HN 0.878 nan 8.210 nan 0.000 0.438 121 Y N 6.227 126.568 120.300 0.070 0.000 2.331 121 Y HA 0.406 4.957 4.550 0.002 0.000 0.338 121 Y C -0.540 175.401 175.900 0.068 0.000 0.992 121 Y CA -0.342 57.794 58.100 0.060 0.000 1.121 121 Y CB 0.596 39.090 38.460 0.056 0.000 1.184 121 Y HN 0.516 nan 8.280 nan 0.000 0.469 122 H N 6.051 124.657 119.070 -0.774 0.000 2.727 122 H HA 0.336 4.894 4.556 0.002 0.000 0.330 122 H C -1.479 173.524 175.328 -0.542 0.000 0.986 122 H CA -0.524 55.256 56.048 -0.447 0.000 1.251 122 H CB 1.453 31.110 29.762 -0.175 0.000 1.493 122 H HN 0.918 nan 8.280 nan 0.000 0.515 123 E N 3.889 123.814 120.200 -0.458 0.000 2.199 123 E HA 0.434 4.785 4.350 0.002 0.000 0.265 123 E C -1.160 175.287 176.600 -0.256 0.000 0.882 123 E CA -0.633 55.621 56.400 -0.243 0.000 0.759 123 E CB 1.227 30.868 29.700 -0.098 0.000 1.148 123 E HN 0.717 nan 8.360 nan 0.000 0.412 124 S N 1.906 117.537 115.700 -0.115 0.000 2.651 124 S HA 0.729 5.200 4.470 0.002 0.000 0.279 124 S C -0.658 173.860 174.600 -0.136 0.000 1.148 124 S CA -0.777 57.304 58.200 -0.198 0.000 0.837 124 S CB 1.740 64.853 63.200 -0.146 0.000 1.138 124 S HN 0.472 nan 8.310 nan 0.000 0.478 125 T N -1.130 113.309 114.554 -0.192 0.000 2.912 125 T HA 0.754 5.105 4.350 0.002 0.000 0.299 125 T C -1.301 173.195 174.700 -0.340 0.000 1.052 125 T CA -0.626 61.310 62.100 -0.273 0.000 0.996 125 T CB 1.255 70.024 68.868 -0.164 0.000 1.070 125 T HN 0.823 nan 8.240 nan 0.000 0.465 126 F N 2.445 121.943 119.950 -0.754 0.000 2.573 126 F HA 0.663 5.191 4.527 0.002 0.000 0.316 126 F C -2.081 173.289 175.800 -0.717 0.000 1.148 126 F CA -0.948 56.753 58.000 -0.497 0.000 0.940 126 F CB 1.463 40.400 39.000 -0.106 0.000 1.214 126 F HN 0.719 nan 8.300 nan 0.000 0.448 127 Y N 3.428 123.633 120.300 -0.158 0.000 2.462 127 Y HA 0.789 5.340 4.550 0.002 0.000 0.346 127 Y C 0.256 176.072 175.900 -0.139 0.000 0.976 127 Y CA -1.269 56.812 58.100 -0.031 0.000 1.044 127 Y CB 2.512 40.943 38.460 -0.048 0.000 1.230 127 Y HN 0.759 nan 8.280 nan 0.000 0.455 128 G N 0.599 109.518 108.800 0.198 0.000 2.690 128 G HA2 0.658 4.619 3.960 0.002 0.000 0.293 128 G HA3 0.658 4.619 3.960 0.002 0.000 0.293 128 G C -1.742 173.228 174.900 0.118 0.000 1.399 128 G CA -0.901 44.280 45.100 0.135 0.000 0.890 128 G HN 0.860 nan 8.290 nan 0.000 0.485 129 V N -1.793 118.115 119.914 -0.011 0.000 3.114 129 V HA 0.742 4.863 4.120 0.002 0.000 0.308 129 V C -0.139 175.852 176.094 -0.171 0.000 1.168 129 V CA -1.256 61.030 62.300 -0.023 0.000 1.015 129 V CB 1.806 33.626 31.823 -0.006 0.000 1.050 129 V HN 0.903 nan 8.190 nan 0.000 0.433 130 N N 0.323 118.977 118.700 -0.077 0.000 2.727 130 N HA -0.190 4.551 4.740 0.002 0.000 0.251 130 N C -0.859 174.566 175.510 -0.143 0.000 1.040 130 N CA 1.038 54.044 53.050 -0.073 0.000 0.712 130 N CB -1.261 37.184 38.487 -0.071 0.000 0.912 130 N HN 0.790 nan 8.380 nan 0.000 0.545 131 F N 1.004 120.968 119.950 0.023 0.000 2.445 131 F HA 0.263 4.792 4.527 0.002 0.000 0.359 131 F C -1.264 174.533 175.800 -0.005 0.000 1.101 131 F CA -1.643 56.352 58.000 -0.008 0.000 1.177 131 F CB 0.677 39.647 39.000 -0.050 0.000 1.110 131 F HN -0.054 nan 8.300 nan 0.000 0.522 132 P HA 0.035 nan 4.420 nan 0.000 0.268 132 P C 0.089 177.429 177.300 0.066 0.000 1.205 132 P CA 0.033 63.185 63.100 0.086 0.000 0.771 132 P CB 0.989 32.726 31.700 0.062 0.000 0.858 133 A N 2.910 125.757 122.820 0.045 0.000 2.019 133 A HA -0.170 4.151 4.320 0.002 0.000 0.219 133 A C 1.203 178.784 177.584 -0.006 0.000 1.164 133 A CA 1.835 53.885 52.037 0.021 0.000 0.644 133 A CB -0.946 18.065 19.000 0.019 0.000 0.805 133 A HN 0.649 nan 8.150 nan 0.000 0.449 134 D N -0.975 119.421 120.400 -0.006 0.000 2.388 134 D HA 0.298 4.939 4.640 0.002 0.000 0.221 134 D C 0.715 176.987 176.300 -0.047 0.000 1.133 134 D CA 0.341 54.325 54.000 -0.026 0.000 0.831 134 D CB -0.640 40.151 40.800 -0.016 0.000 0.962 134 D HN 0.245 nan 8.370 nan 0.000 0.502 135 G N 1.165 109.932 108.800 -0.055 0.000 2.504 135 G HA2 0.370 4.331 3.960 0.002 0.000 0.288 135 G HA3 0.370 4.331 3.960 0.002 0.000 0.288 135 G C -1.511 173.261 174.900 -0.213 0.000 1.182 135 G CA -1.321 43.710 45.100 -0.115 0.000 0.894 135 G HN -0.131 nan 8.290 nan 0.000 0.521 136 P HA -0.083 nan 4.420 nan 0.000 0.220 136 P C 1.911 178.988 177.300 -0.371 0.000 1.148 136 P CA 0.404 63.275 63.100 -0.382 0.000 0.803 136 P CB 0.159 31.533 31.700 -0.543 0.000 0.782 137 V N -0.329 119.329 119.914 -0.428 0.000 2.379 137 V HA -0.169 3.952 4.120 0.002 0.000 0.245 137 V C 2.418 178.321 176.094 -0.318 0.000 1.044 137 V CA 1.613 63.657 62.300 -0.427 0.000 1.036 137 V CB -1.001 30.402 31.823 -0.699 0.000 0.664 137 V HN 0.051 nan 8.190 nan 0.000 0.453 138 M N -0.742 118.724 119.600 -0.223 0.000 2.514 138 M HA 0.055 4.536 4.480 0.002 0.000 0.258 138 M C 1.705 177.921 176.300 -0.141 0.000 1.119 138 M CA 1.090 56.302 55.300 -0.147 0.000 1.111 138 M CB -0.824 31.738 32.600 -0.063 0.000 1.390 138 M HN 0.264 nan 8.290 nan 0.000 0.475 139 K N 0.557 120.865 120.400 -0.154 0.000 2.404 139 K HA 0.041 4.362 4.320 0.002 0.000 0.194 139 K C -0.054 176.454 176.600 -0.153 0.000 1.023 139 K CA -0.159 56.047 56.287 -0.134 0.000 1.094 139 K CB 0.400 32.827 32.500 -0.121 0.000 0.841 139 K HN -0.021 nan 8.250 nan 0.000 0.523 140 K N 0.287 120.573 120.400 -0.189 0.000 3.148 140 K HA -0.198 4.123 4.320 0.002 0.000 0.267 140 K C 0.177 176.669 176.600 -0.180 0.000 0.996 140 K CA 0.743 56.910 56.287 -0.200 0.000 0.737 140 K CB -1.269 31.120 32.500 -0.185 0.000 1.308 140 K HN 0.244 nan 8.250 nan 0.000 0.470 141 M N -0.503 118.984 119.600 -0.188 0.000 2.383 141 M HA -0.002 4.479 4.480 0.002 0.000 0.247 141 M C 0.727 176.925 176.300 -0.171 0.000 1.117 141 M CA 0.420 55.623 55.300 -0.163 0.000 0.995 141 M CB 0.015 32.522 32.600 -0.155 0.000 1.480 141 M HN 0.283 nan 8.290 nan 0.000 0.485 142 T N -1.576 112.856 114.554 -0.204 0.000 2.922 142 T HA 0.458 4.809 4.350 0.002 0.000 0.285 142 T C 1.109 175.694 174.700 -0.191 0.000 1.005 142 T CA 0.045 62.020 62.100 -0.209 0.000 1.061 142 T CB 1.849 70.560 68.868 -0.262 0.000 1.007 142 T HN 0.348 nan 8.240 nan 0.000 0.502 143 T N -1.129 113.319 114.554 -0.177 0.000 3.176 143 T HA 0.360 4.711 4.350 0.002 0.000 0.259 143 T C 0.369 174.988 174.700 -0.135 0.000 0.978 143 T CA -0.282 61.734 62.100 -0.140 0.000 1.050 143 T CB 0.168 68.981 68.868 -0.093 0.000 1.136 143 T HN 0.612 nan 8.240 nan 0.000 0.465 144 N N -0.793 117.818 118.700 -0.147 0.000 3.043 144 N HA 0.261 5.002 4.740 0.002 0.000 0.243 144 N C -2.136 173.312 175.510 -0.102 0.000 1.347 144 N CA -0.584 52.411 53.050 -0.091 0.000 0.896 144 N CB 1.156 39.652 38.487 0.014 0.000 1.501 144 N HN 0.280 nan 8.380 nan 0.000 0.504 145 W N 1.259 122.602 121.300 0.073 0.000 2.218 145 W HA 0.292 4.953 4.660 0.001 0.000 0.326 145 W C 1.232 177.791 176.519 0.066 0.000 1.276 145 W CA -0.080 57.317 57.345 0.087 0.000 1.210 145 W CB 0.459 29.970 29.460 0.085 0.000 1.143 145 W HN 0.355 nan 8.180 nan 0.000 0.563 146 E N 3.239 123.632 120.200 0.321 0.000 2.349 146 E HA 0.203 4.554 4.350 0.002 0.000 0.265 146 E C -1.987 174.717 176.600 0.174 0.000 1.064 146 E CA -1.904 54.612 56.400 0.194 0.000 0.886 146 E CB 0.620 30.418 29.700 0.164 0.000 1.036 146 E HN 0.018 nan 8.360 nan 0.000 0.413 147 P HA -0.032 nan 4.420 nan 0.000 0.267 147 P C -1.132 176.212 177.300 0.073 0.000 1.200 147 P CA 0.150 63.302 63.100 0.087 0.000 0.772 147 P CB 0.846 32.576 31.700 0.050 0.000 0.855 148 S N 1.364 117.108 115.700 0.073 0.000 2.740 148 S HA 0.664 5.135 4.470 0.002 0.000 0.300 148 S C -1.188 173.446 174.600 0.057 0.000 1.147 148 S CA -0.737 57.495 58.200 0.052 0.000 0.871 148 S CB 1.421 64.620 63.200 -0.002 0.000 1.173 148 S HN 0.565 nan 8.310 nan 0.000 0.510 149 C N 1.429 120.745 119.300 0.027 0.000 2.478 149 C HA 0.626 5.087 4.460 0.002 0.000 0.334 149 C C -0.398 174.636 174.990 0.075 0.000 1.106 149 C CA -0.239 58.775 59.018 -0.007 0.000 1.363 149 C CB -0.433 27.197 27.740 -0.183 0.000 1.941 149 C HN 1.023 nan 8.230 nan 0.000 0.436 150 E N 4.105 124.413 120.200 0.179 0.000 2.266 150 E HA 0.357 4.708 4.350 0.002 0.000 0.277 150 E C -0.630 176.131 176.600 0.268 0.000 1.018 150 E CA -0.375 56.144 56.400 0.198 0.000 0.840 150 E CB 0.875 30.740 29.700 0.274 0.000 1.082 150 E HN 0.726 nan 8.360 nan 0.000 0.395 151 K N 5.135 125.672 120.400 0.228 0.000 2.185 151 K HA 0.293 4.614 4.320 0.002 0.000 0.269 151 K C -0.863 175.780 176.600 0.072 0.000 0.987 151 K CA -0.648 55.765 56.287 0.210 0.000 0.865 151 K CB 0.697 33.289 32.500 0.153 0.000 1.090 151 K HN 0.422 nan 8.250 nan 0.000 0.450 152 I N 6.171 126.706 120.570 -0.058 0.000 2.354 152 I HA 0.354 4.525 4.170 0.002 0.000 0.292 152 I C -0.226 175.823 176.117 -0.113 0.000 0.989 152 I CA -0.732 60.470 61.300 -0.163 0.000 1.188 152 I CB 1.181 38.869 38.000 -0.520 0.000 1.342 152 I HN 0.647 nan 8.210 nan 0.000 0.457 153 I N 8.181 128.734 120.570 -0.027 0.000 2.498 153 I HA 0.365 4.536 4.170 0.002 0.000 0.290 153 I C -2.335 173.776 176.117 -0.010 0.000 1.032 153 I CA -1.759 59.548 61.300 0.012 0.000 1.073 153 I CB 2.904 40.908 38.000 0.006 0.000 1.251 153 I HN 0.316 nan 8.210 nan 0.000 0.426 154 P HA 0.338 nan 4.420 nan 0.000 0.284 154 P C -0.733 176.559 177.300 -0.013 0.000 1.253 154 P CA -0.206 62.873 63.100 -0.033 0.000 0.800 154 P CB 1.336 33.035 31.700 -0.001 0.000 0.961 155 I N 3.156 123.712 120.570 -0.024 0.000 2.557 155 I HA 0.189 4.360 4.170 0.002 0.000 0.277 155 I C 1.247 177.368 176.117 0.007 0.000 1.106 155 I CA -0.534 60.764 61.300 -0.003 0.000 1.180 155 I CB 0.223 38.225 38.000 0.004 0.000 1.392 155 I HN 0.168 nan 8.210 nan 0.000 0.506 156 N N 2.262 120.969 118.700 0.012 0.000 2.061 156 N HA -0.201 4.540 4.740 0.002 0.000 0.193 156 N C 2.108 177.632 175.510 0.024 0.000 1.030 156 N CA 2.033 55.095 53.050 0.020 0.000 0.856 156 N CB -0.126 38.373 38.487 0.019 0.000 1.023 156 N HN 0.623 nan 8.380 nan 0.000 0.424 157 S N -0.172 115.540 115.700 0.020 0.000 2.442 157 S HA -0.047 4.424 4.470 0.002 0.000 0.236 157 S C 1.485 176.101 174.600 0.027 0.000 1.007 157 S CA 0.806 59.018 58.200 0.020 0.000 0.965 157 S CB 0.040 63.249 63.200 0.015 0.000 0.773 157 S HN 0.254 nan 8.310 nan 0.000 0.504 158 Q N 0.346 120.165 119.800 0.032 0.000 2.247 158 Q HA 0.250 4.591 4.340 0.002 0.000 0.211 158 Q C -0.360 175.679 176.000 0.066 0.000 0.861 158 Q CA -0.013 55.817 55.803 0.044 0.000 0.949 158 Q CB 0.285 29.048 28.738 0.042 0.000 1.115 158 Q HN 0.623 nan 8.270 nan 0.000 0.507 159 K N 0.993 121.433 120.400 0.067 0.000 3.071 159 K HA -0.184 4.137 4.320 0.002 0.000 0.265 159 K C 0.035 176.740 176.600 0.175 0.000 1.060 159 K CA 0.670 57.026 56.287 0.115 0.000 0.767 159 K CB -2.083 30.483 32.500 0.110 0.000 1.241 159 K HN 0.399 nan 8.250 nan 0.000 0.486 160 I N -3.314 117.298 120.570 0.070 0.000 3.145 160 I HA 0.669 4.840 4.170 0.002 0.000 0.313 160 I C -0.356 175.663 176.117 -0.163 0.000 1.122 160 I CA -1.593 59.719 61.300 0.019 0.000 0.987 160 I CB 1.773 39.830 38.000 0.095 0.000 1.236 160 I HN -0.126 nan 8.210 nan 0.000 0.453 161 L N 1.755 122.857 121.223 -0.201 0.000 2.341 161 L HA 0.620 4.961 4.340 0.002 0.000 0.267 161 L C -0.622 176.320 176.870 0.119 0.000 1.009 161 L CA -0.776 53.986 54.840 -0.129 0.000 0.819 161 L CB 2.033 43.925 42.059 -0.279 0.000 1.323 161 L HN 0.585 nan 8.230 nan 0.000 0.425 162 K N 0.345 120.809 120.400 0.107 0.000 2.270 162 K HA 0.707 5.028 4.320 0.002 0.000 0.255 162 K C -0.581 176.129 176.600 0.184 0.000 0.936 162 K CA -0.334 56.020 56.287 0.111 0.000 0.809 162 K CB 2.061 34.584 32.500 0.039 0.000 1.131 162 K HN 0.709 nan 8.250 nan 0.000 0.427 163 G N 1.866 110.793 108.800 0.211 0.000 2.452 163 G HA2 0.387 4.349 3.960 0.002 0.000 0.324 163 G HA3 0.387 4.349 3.960 0.002 0.000 0.324 163 G C -1.589 173.368 174.900 0.096 0.000 1.214 163 G CA -0.347 44.908 45.100 0.258 0.000 0.947 163 G HN 0.582 nan 8.290 nan 0.000 0.478 164 D N 0.463 120.910 120.400 0.078 0.000 2.575 164 D HA 0.459 5.100 4.640 0.002 0.000 0.250 164 D C -1.309 175.004 176.300 0.022 0.000 1.279 164 D CA -0.422 53.596 54.000 0.030 0.000 0.925 164 D CB 1.777 42.587 40.800 0.016 0.000 1.261 164 D HN 0.376 nan 8.370 nan 0.000 0.567 165 V N 2.902 122.796 119.914 -0.034 0.000 2.777 165 V HA 0.549 4.670 4.120 0.002 0.000 0.306 165 V C -1.207 174.753 176.094 -0.224 0.000 1.112 165 V CA -0.572 61.666 62.300 -0.102 0.000 0.917 165 V CB 2.087 33.834 31.823 -0.128 0.000 1.018 165 V HN 0.544 nan 8.190 nan 0.000 0.426 166 S N 8.241 123.835 115.700 -0.177 0.000 2.411 166 S HA 0.617 5.088 4.470 0.002 0.000 0.294 166 S C -0.289 174.135 174.600 -0.294 0.000 1.115 166 S CA -0.645 57.418 58.200 -0.229 0.000 1.071 166 S CB 0.171 63.311 63.200 -0.101 0.000 0.967 166 S HN 0.656 nan 8.310 nan 0.000 0.488 167 M N 4.494 123.799 119.600 -0.493 0.000 2.423 167 M HA 0.420 4.901 4.480 0.002 0.000 0.335 167 M C -1.435 174.694 176.300 -0.285 0.000 1.177 167 M CA -0.368 54.716 55.300 -0.360 0.000 1.038 167 M CB 1.369 33.491 32.600 -0.796 0.000 1.641 167 M HN 0.638 nan 8.290 nan 0.000 0.455 168 Y N 1.836 122.279 120.300 0.239 0.000 2.338 168 Y HA 0.453 5.004 4.550 0.002 0.000 0.333 168 Y C -0.596 175.411 175.900 0.178 0.000 0.968 168 Y CA -0.905 57.308 58.100 0.188 0.000 1.123 168 Y CB 1.656 40.171 38.460 0.093 0.000 1.165 168 Y HN 0.471 nan 8.280 nan 0.000 0.452 169 L N 5.163 126.419 121.223 0.055 0.000 2.264 169 L HA 0.484 4.825 4.340 0.002 0.000 0.289 169 L C -0.864 175.973 176.870 -0.056 0.000 1.044 169 L CA -0.469 54.166 54.840 -0.341 0.000 0.807 169 L CB 0.317 41.977 42.059 -0.664 0.000 1.192 169 L HN 0.555 nan 8.230 nan 0.000 0.425 170 L N 5.903 127.085 121.223 -0.069 0.000 2.397 170 L HA 0.303 4.644 4.340 0.002 0.000 0.271 170 L C -0.172 176.660 176.870 -0.064 0.000 1.148 170 L CA -0.199 54.627 54.840 -0.023 0.000 0.825 170 L CB 0.514 42.565 42.059 -0.013 0.000 1.117 170 L HN 0.522 nan 8.230 nan 0.000 0.456 171 L N 2.659 123.858 121.223 -0.040 0.000 2.334 171 L HA 0.363 4.704 4.340 0.002 0.000 0.270 171 L C 1.088 177.921 176.870 -0.061 0.000 1.018 171 L CA -0.872 53.928 54.840 -0.067 0.000 0.811 171 L CB 1.583 43.608 42.059 -0.057 0.000 1.271 171 L HN 0.572 nan 8.230 nan 0.000 0.443 172 K N 0.498 120.852 120.400 -0.076 0.000 2.280 172 K HA -0.144 4.177 4.320 0.002 0.000 0.202 172 K C 0.570 177.140 176.600 -0.050 0.000 1.047 172 K CA 1.329 57.577 56.287 -0.066 0.000 0.942 172 K CB -0.079 32.375 32.500 -0.076 0.000 0.739 172 K HN 0.656 nan 8.250 nan 0.000 0.457 173 D N -1.106 119.266 120.400 -0.046 0.000 2.342 173 D HA 0.077 4.718 4.640 0.002 0.000 0.221 173 D C 0.968 177.253 176.300 -0.025 0.000 1.101 173 D CA 0.401 54.380 54.000 -0.035 0.000 0.837 173 D CB 0.369 41.148 40.800 -0.035 0.000 0.938 173 D HN 0.194 nan 8.370 nan 0.000 0.508 174 G N -0.887 107.898 108.800 -0.024 0.000 2.176 174 G HA2 -0.176 3.785 3.960 0.002 0.000 0.253 174 G HA3 -0.176 3.785 3.960 0.002 0.000 0.253 174 G C 0.677 175.573 174.900 -0.006 0.000 0.979 174 G CA 0.021 45.111 45.100 -0.016 0.000 0.641 174 G HN 0.796 nan 8.290 nan 0.000 0.530 175 G N -0.341 108.458 108.800 -0.001 0.000 2.535 175 G HA2 0.749 4.710 3.960 0.002 0.000 0.282 175 G HA3 0.749 4.710 3.960 0.002 0.000 0.282 175 G C 0.121 175.050 174.900 0.049 0.000 1.350 175 G CA -0.077 45.036 45.100 0.023 0.000 1.039 175 G HN 1.175 nan 8.290 nan 0.000 0.509 176 R N -2.209 118.354 120.500 0.105 0.000 2.740 176 R HA 0.561 4.902 4.340 0.002 0.000 0.273 176 R C -2.203 174.279 176.300 0.303 0.000 0.998 176 R CA -0.987 55.227 56.100 0.190 0.000 0.900 176 R CB 1.807 32.228 30.300 0.201 0.000 1.223 176 R HN 0.466 nan 8.270 nan 0.000 0.466 177 Y N 1.773 122.163 120.300 0.150 0.000 2.327 177 Y HA 0.410 4.961 4.550 0.001 0.000 0.325 177 Y C -0.804 175.189 175.900 0.154 0.000 0.999 177 Y CA -1.293 56.893 58.100 0.142 0.000 1.195 177 Y CB 1.557 40.065 38.460 0.079 0.000 1.132 177 Y HN 0.754 nan 8.280 nan 0.000 0.455 178 R N 4.689 125.112 120.500 -0.128 0.000 2.441 178 R HA 0.606 4.947 4.340 0.002 0.000 0.284 178 R C -1.408 174.674 176.300 -0.362 0.000 1.070 178 R CA -0.048 55.817 56.100 -0.393 0.000 1.047 178 R CB 0.507 30.587 30.300 -0.366 0.000 1.016 178 R HN 0.807 nan 8.270 nan 0.000 0.477 179 C N 3.639 122.721 119.300 -0.364 0.000 2.535 179 C HA 0.320 4.781 4.460 0.002 0.000 0.319 179 C C -1.156 173.635 174.990 -0.331 0.000 1.171 179 C CA -0.607 58.182 59.018 -0.381 0.000 1.394 179 C CB 1.724 29.327 27.740 -0.229 0.000 1.990 179 C HN 0.862 nan 8.230 nan 0.000 0.466 180 Q N 3.983 123.641 119.800 -0.236 0.000 2.314 180 Q HA 0.607 4.948 4.340 0.002 0.000 0.259 180 Q C -1.575 174.406 176.000 -0.031 0.000 0.951 180 Q CA -0.062 55.642 55.803 -0.166 0.000 0.909 180 Q CB 0.460 29.123 28.738 -0.124 0.000 1.236 180 Q HN 0.558 nan 8.270 nan 0.000 0.444 181 F N 2.898 122.658 119.950 -0.317 0.000 2.404 181 F HA 0.400 4.928 4.527 0.002 0.000 0.354 181 F C -0.268 175.357 175.800 -0.292 0.000 1.122 181 F CA -1.096 56.656 58.000 -0.413 0.000 1.080 181 F CB 1.333 40.045 39.000 -0.481 0.000 1.131 181 F HN 0.472 nan 8.300 nan 0.000 0.471 182 D N 2.584 122.909 120.400 -0.126 0.000 2.425 182 D HA 0.372 5.013 4.640 0.002 0.000 0.240 182 D C -0.416 175.787 176.300 -0.161 0.000 1.080 182 D CA -0.042 53.896 54.000 -0.103 0.000 0.836 182 D CB 2.066 42.818 40.800 -0.080 0.000 1.125 182 D HN 0.337 nan 8.370 nan 0.000 0.525 183 T N 1.839 116.294 114.554 -0.166 0.000 2.893 183 T HA 0.511 4.862 4.350 0.002 0.000 0.291 183 T C -0.016 174.513 174.700 -0.284 0.000 1.028 183 T CA -0.672 61.254 62.100 -0.289 0.000 0.995 183 T CB 1.826 70.349 68.868 -0.575 0.000 1.051 183 T HN 0.150 nan 8.240 nan 0.000 0.470 184 I N 2.638 123.072 120.570 -0.227 0.000 2.406 184 I HA 0.375 4.546 4.170 0.002 0.000 0.290 184 I C -1.147 174.928 176.117 -0.070 0.000 0.999 184 I CA -0.911 60.346 61.300 -0.073 0.000 1.124 184 I CB 1.420 39.459 38.000 0.064 0.000 1.289 184 I HN 0.705 nan 8.210 nan 0.000 0.441 185 Y N 5.283 125.738 120.300 0.258 0.000 2.331 185 Y HA 0.441 4.992 4.550 0.002 0.000 0.338 185 Y C 0.136 176.250 175.900 0.356 0.000 0.992 185 Y CA -0.686 57.663 58.100 0.414 0.000 1.121 185 Y CB 1.557 40.257 38.460 0.400 0.000 1.184 185 Y HN 0.308 nan 8.280 nan 0.000 0.469 186 K N 2.670 123.445 120.400 0.624 0.000 2.579 186 K HA 0.686 5.007 4.320 0.002 0.000 0.250 186 K C -0.713 176.170 176.600 0.471 0.000 0.952 186 K CA -0.798 55.774 56.287 0.475 0.000 0.857 186 K CB 2.001 34.692 32.500 0.318 0.000 1.123 186 K HN 0.738 nan 8.250 nan 0.000 0.433 187 A N 2.543 125.580 122.820 0.360 0.000 2.425 187 A HA 0.082 4.403 4.320 0.002 0.000 0.242 187 A C 0.654 178.296 177.584 0.096 0.000 1.077 187 A CA 0.080 52.159 52.037 0.070 0.000 0.781 187 A CB 0.324 19.089 19.000 -0.392 0.000 1.020 187 A HN 0.836 nan 8.150 nan 0.000 0.494 188 K N -0.195 120.253 120.400 0.079 0.000 2.243 188 K HA 0.010 4.331 4.320 0.002 0.000 0.201 188 K C 0.779 177.393 176.600 0.023 0.000 1.051 188 K CA 1.277 57.601 56.287 0.062 0.000 0.970 188 K CB 0.061 32.598 32.500 0.062 0.000 0.755 188 K HN 0.847 nan 8.250 nan 0.000 0.465 189 T N -0.877 113.668 114.554 -0.015 0.000 2.855 189 T HA 0.177 4.528 4.350 0.002 0.000 0.281 189 T C -0.494 174.174 174.700 -0.054 0.000 1.007 189 T CA -0.930 61.154 62.100 -0.027 0.000 1.009 189 T CB 1.854 70.705 68.868 -0.028 0.000 0.983 189 T HN 0.056 nan 8.240 nan 0.000 0.455 190 E N 3.449 123.631 120.200 -0.030 0.000 2.493 190 E HA 0.158 4.509 4.350 0.002 0.000 0.255 190 E C -2.037 174.525 176.600 -0.062 0.000 0.999 190 E CA -1.315 55.068 56.400 -0.029 0.000 0.934 190 E CB 0.154 29.849 29.700 -0.008 0.000 0.940 190 E HN 0.448 nan 8.360 nan 0.000 0.473 191 P HA -0.003 nan 4.420 nan 0.000 0.268 191 P C -0.385 176.885 177.300 -0.050 0.000 1.205 191 P CA 0.166 63.200 63.100 -0.111 0.000 0.771 191 P CB 0.687 32.351 31.700 -0.061 0.000 0.858 192 K N 1.149 121.517 120.400 -0.054 0.000 2.379 192 K HA 0.049 4.370 4.320 0.002 0.000 0.194 192 K C 0.563 177.151 176.600 -0.019 0.000 1.031 192 K CA 0.530 56.801 56.287 -0.027 0.000 1.037 192 K CB 0.425 32.911 32.500 -0.023 0.000 0.824 192 K HN 0.633 nan 8.250 nan 0.000 0.516 193 E N 0.112 120.296 120.200 -0.026 0.000 2.372 193 E HA 0.321 4.672 4.350 0.002 0.000 0.279 193 E C -1.061 175.542 176.600 0.005 0.000 0.946 193 E CA -0.846 55.546 56.400 -0.015 0.000 0.769 193 E CB 1.419 31.103 29.700 -0.027 0.000 1.230 193 E HN -0.236 nan 8.360 nan 0.000 0.442 194 M N 2.078 121.690 119.600 0.019 0.000 2.456 194 M HA 0.463 4.945 4.480 0.002 0.000 0.324 194 M C -2.496 173.811 176.300 0.012 0.000 1.124 194 M CA -2.485 52.842 55.300 0.045 0.000 0.959 194 M CB 1.246 33.871 32.600 0.041 0.000 1.692 194 M HN 0.523 nan 8.290 nan 0.000 0.444 195 P HA 0.306 nan 4.420 nan 0.000 0.276 195 P C -0.846 176.473 177.300 0.030 0.000 1.261 195 P CA -0.309 62.790 63.100 -0.003 0.000 0.800 195 P CB 0.960 32.677 31.700 0.028 0.000 1.066 196 D N -0.732 119.675 120.400 0.012 0.000 2.466 196 D HA 0.137 4.778 4.640 0.002 0.000 0.262 196 D C 0.194 176.540 176.300 0.077 0.000 1.177 196 D CA -0.208 53.799 54.000 0.012 0.000 1.035 196 D CB 0.295 41.042 40.800 -0.089 0.000 1.105 196 D HN 0.438 nan 8.370 nan 0.000 0.551 197 W N 1.530 122.835 121.300 0.009 0.000 2.123 197 W HA 0.185 4.846 4.660 0.001 0.000 0.351 197 W C -0.306 176.205 176.519 -0.013 0.000 1.292 197 W CA -0.038 57.269 57.345 -0.064 0.000 1.263 197 W CB -0.218 29.157 29.460 -0.143 0.000 1.165 197 W HN 0.428 nan 8.180 nan 0.000 0.590 198 H N -0.547 118.477 119.070 -0.077 0.000 2.932 198 H HA 0.519 5.076 4.556 0.002 0.000 0.307 198 H C -2.035 173.231 175.328 -0.103 0.000 1.391 198 H CA -1.357 54.440 56.048 -0.418 0.000 1.130 198 H CB 0.550 30.139 29.762 -0.289 0.000 1.836 198 H HN 0.449 nan 8.280 nan 0.000 0.522 199 F N -0.031 120.003 119.950 0.141 0.000 2.523 199 F HA 0.648 5.177 4.527 0.003 0.000 0.329 199 F C 0.268 176.069 175.800 0.002 0.000 1.061 199 F CA -0.978 57.078 58.000 0.094 0.000 0.967 199 F CB 2.041 41.101 39.000 0.101 0.000 1.218 199 F HN 0.232 nan 8.300 nan 0.000 0.480 200 I N 1.866 122.532 120.570 0.159 0.000 2.497 200 I HA 0.206 4.377 4.170 0.002 0.000 0.284 200 I C -0.969 175.003 176.117 -0.242 0.000 1.060 200 I CA -0.570 60.653 61.300 -0.128 0.000 1.071 200 I CB 1.790 39.638 38.000 -0.254 0.000 1.216 200 I HN 0.508 nan 8.210 nan 0.000 0.442 201 Q N 5.449 125.088 119.800 -0.267 0.000 2.235 201 Q HA 0.489 4.830 4.340 0.002 0.000 0.250 201 Q C -1.005 174.798 176.000 -0.328 0.000 0.909 201 Q CA -0.494 55.188 55.803 -0.201 0.000 0.910 201 Q CB 1.899 30.552 28.738 -0.141 0.000 1.223 201 Q HN 0.543 nan 8.270 nan 0.000 0.432 202 H N 1.008 120.041 119.070 -0.061 0.000 2.821 202 H HA 0.483 5.040 4.556 0.001 0.000 0.373 202 H C -0.850 174.467 175.328 -0.018 0.000 1.165 202 H CA -0.850 55.172 56.048 -0.044 0.000 1.154 202 H CB 1.999 31.739 29.762 -0.036 0.000 1.765 202 H HN 0.323 nan 8.280 nan 0.000 0.549 203 K N 2.003 122.490 120.400 0.144 0.000 2.507 203 K HA 0.364 4.685 4.320 0.002 0.000 0.252 203 K C -1.473 175.200 176.600 0.121 0.000 0.943 203 K CA -0.856 55.500 56.287 0.115 0.000 0.808 203 K CB 2.544 35.097 32.500 0.089 0.000 1.142 203 K HN 0.188 nan 8.250 nan 0.000 0.426 204 L N 3.019 124.319 121.223 0.128 0.000 2.441 204 L HA 0.454 4.795 4.340 0.002 0.000 0.270 204 L C -1.615 175.350 176.870 0.157 0.000 0.973 204 L CA -0.284 54.633 54.840 0.128 0.000 0.842 204 L CB 1.619 43.753 42.059 0.125 0.000 1.239 204 L HN 0.622 nan 8.230 nan 0.000 0.406 205 N N 3.069 121.834 118.700 0.109 0.000 2.269 205 N HA 0.619 5.360 4.740 0.002 0.000 0.304 205 N C -1.414 174.155 175.510 0.099 0.000 1.072 205 N CA -0.710 52.400 53.050 0.100 0.000 0.802 205 N CB 1.803 40.328 38.487 0.063 0.000 1.348 205 N HN 0.666 nan 8.380 nan 0.000 0.484 206 R N 1.980 122.532 120.500 0.087 0.000 2.562 206 R HA 0.340 4.681 4.340 0.002 0.000 0.298 206 R C -1.247 175.085 176.300 0.054 0.000 0.961 206 R CA -0.560 55.589 56.100 0.083 0.000 0.881 206 R CB 1.104 31.401 30.300 -0.006 0.000 1.159 206 R HN 0.647 nan 8.270 nan 0.000 0.450 207 E N 3.663 123.919 120.200 0.094 0.000 2.216 207 E HA 0.094 4.445 4.350 0.002 0.000 0.260 207 E C -1.460 175.202 176.600 0.104 0.000 0.880 207 E CA -0.738 55.705 56.400 0.071 0.000 0.765 207 E CB 1.359 31.101 29.700 0.069 0.000 1.174 207 E HN 0.638 nan 8.360 nan 0.000 0.417 208 D N 3.020 123.454 120.400 0.057 0.000 2.443 208 D HA 0.022 4.663 4.640 0.002 0.000 0.239 208 D C 0.094 176.441 176.300 0.080 0.000 1.136 208 D CA 0.407 54.455 54.000 0.080 0.000 0.879 208 D CB 0.639 41.443 40.800 0.006 0.000 1.195 208 D HN 0.409 nan 8.370 nan 0.000 0.443 209 R N 2.082 122.643 120.500 0.102 0.000 2.615 209 R HA 0.168 4.509 4.340 0.002 0.000 0.448 209 R C -0.294 176.030 176.300 0.039 0.000 1.009 209 R CA -0.465 55.666 56.100 0.053 0.000 1.111 209 R CB 0.533 30.854 30.300 0.036 0.000 1.461 209 R HN 0.308 nan 8.270 nan 0.000 0.587 210 S N 2.011 117.741 115.700 0.050 0.000 2.573 210 S HA 0.041 4.512 4.470 0.002 0.000 0.277 210 S C 0.200 174.808 174.600 0.013 0.000 1.346 210 S CA 0.215 58.436 58.200 0.034 0.000 1.034 210 S CB 0.610 63.828 63.200 0.030 0.000 0.879 210 S HN 0.363 nan 8.310 nan 0.000 0.528 211 D N -0.558 119.847 120.400 0.008 0.000 2.732 211 D HA 0.595 5.236 4.640 0.002 0.000 0.292 211 D C 0.678 176.978 176.300 0.001 0.000 1.135 211 D CA -0.431 53.571 54.000 0.002 0.000 1.071 211 D CB 0.216 41.017 40.800 0.000 0.000 1.457 211 D HN 0.347 nan 8.370 nan 0.000 0.547 212 A N -0.356 122.464 122.820 -0.001 0.000 1.986 212 A HA -0.188 4.133 4.320 0.002 0.000 0.220 212 A C 1.754 179.339 177.584 0.002 0.000 1.171 212 A CA 1.693 53.730 52.037 -0.001 0.000 0.640 212 A CB -0.628 18.371 19.000 -0.001 0.000 0.811 212 A HN 0.519 nan 8.150 nan 0.000 0.451 213 K N -1.622 118.780 120.400 0.003 0.000 2.308 213 K HA 0.135 4.456 4.320 0.002 0.000 0.197 213 K C -0.487 176.119 176.600 0.009 0.000 1.049 213 K CA 0.511 56.802 56.287 0.006 0.000 0.991 213 K CB 0.225 32.729 32.500 0.006 0.000 0.836 213 K HN 0.522 nan 8.250 nan 0.000 0.500 214 N N -0.021 118.684 118.700 0.008 0.000 2.494 214 N HA 0.049 4.791 4.740 0.002 0.000 0.270 214 N C -1.766 173.757 175.510 0.021 0.000 1.285 214 N CA -0.765 52.293 53.050 0.013 0.000 0.812 214 N CB 1.648 40.139 38.487 0.006 0.000 1.557 214 N HN -0.067 nan 8.380 nan 0.000 0.487 215 Q N 1.389 121.213 119.800 0.040 0.000 2.288 215 Q HA 0.334 4.675 4.340 0.002 0.000 0.258 215 Q C -1.166 174.906 176.000 0.119 0.000 0.957 215 Q CA 0.245 56.100 55.803 0.086 0.000 0.919 215 Q CB 0.433 29.225 28.738 0.089 0.000 1.185 215 Q HN 0.416 nan 8.270 nan 0.000 0.408 216 K N 3.638 124.130 120.400 0.152 0.000 2.536 216 K HA 0.635 4.956 4.320 0.002 0.000 0.269 216 K C -1.727 175.015 176.600 0.236 0.000 0.965 216 K CA -0.727 55.585 56.287 0.040 0.000 0.860 216 K CB 1.559 34.031 32.500 -0.046 0.000 1.423 216 K HN 0.749 nan 8.250 nan 0.000 0.438 217 W N -0.041 121.194 121.300 -0.107 0.000 2.989 217 W HA 0.411 5.071 4.660 0.001 0.000 0.344 217 W C -1.905 174.545 176.519 -0.115 0.000 1.233 217 W CA -0.829 56.455 57.345 -0.102 0.000 1.187 217 W CB 0.855 30.249 29.460 -0.109 0.000 1.443 217 W HN 0.506 nan 8.180 nan 0.000 0.573 218 Q N 1.864 121.745 119.800 0.134 0.000 2.333 218 Q HA 0.678 5.019 4.340 0.002 0.000 0.267 218 Q C -1.597 174.470 176.000 0.113 0.000 1.012 218 Q CA -0.760 55.060 55.803 0.029 0.000 0.824 218 Q CB 1.786 30.555 28.738 0.052 0.000 1.290 218 Q HN 0.707 nan 8.270 nan 0.000 0.449 219 L N 4.888 126.123 121.223 0.018 0.000 2.329 219 L HA 0.602 4.943 4.340 0.002 0.000 0.279 219 L C -0.626 176.207 176.870 -0.062 0.000 1.014 219 L CA -0.857 54.002 54.840 0.031 0.000 0.814 219 L CB 1.716 43.776 42.059 0.002 0.000 1.257 219 L HN 0.638 nan 8.230 nan 0.000 0.424 220 I N 2.588 123.113 120.570 -0.076 0.000 2.447 220 I HA 0.355 4.526 4.170 0.002 0.000 0.287 220 I C -0.514 175.505 176.117 -0.164 0.000 1.023 220 I CA -0.347 60.804 61.300 -0.248 0.000 1.083 220 I CB 2.244 40.080 38.000 -0.273 0.000 1.245 220 I HN 0.632 nan 8.210 nan 0.000 0.434 221 E N 6.011 126.087 120.200 -0.206 0.000 2.238 221 E HA 0.427 4.778 4.350 0.002 0.000 0.267 221 E C -1.618 174.976 176.600 -0.011 0.000 0.887 221 E CA -0.676 55.694 56.400 -0.050 0.000 0.769 221 E CB 2.240 31.943 29.700 0.005 0.000 1.187 221 E HN 0.665 nan 8.360 nan 0.000 0.416 222 H N 1.569 120.616 119.070 -0.038 0.000 2.840 222 H HA 0.653 5.210 4.556 0.001 0.000 0.340 222 H C -1.795 173.526 175.328 -0.013 0.000 1.004 222 H CA -0.721 55.310 56.048 -0.028 0.000 1.288 222 H CB 1.591 31.333 29.762 -0.033 0.000 1.607 222 H HN 0.536 nan 8.280 nan 0.000 0.522 223 A N 5.966 128.857 122.820 0.120 0.000 2.422 223 A HA 0.631 4.953 4.320 0.002 0.000 0.302 223 A C -1.353 176.113 177.584 -0.195 0.000 1.041 223 A CA -0.586 51.367 52.037 -0.140 0.000 0.708 223 A CB 1.191 20.103 19.000 -0.147 0.000 1.257 223 A HN 0.626 nan 8.150 nan 0.000 0.414 224 I N 1.418 121.809 120.570 -0.299 0.000 2.569 224 I HA 0.578 4.749 4.170 0.002 0.000 0.290 224 I C 0.388 176.326 176.117 -0.298 0.000 1.088 224 I CA -0.732 60.410 61.300 -0.263 0.000 1.047 224 I CB 2.171 40.033 38.000 -0.229 0.000 1.237 224 I HN 0.756 nan 8.210 nan 0.000 0.421 225 A N 4.347 126.926 122.820 -0.402 0.000 2.316 225 A HA 0.876 5.197 4.320 0.002 0.000 0.284 225 A C -0.019 177.438 177.584 -0.212 0.000 1.115 225 A CA -0.143 51.649 52.037 -0.408 0.000 0.812 225 A CB 0.769 19.160 19.000 -1.016 0.000 1.064 225 A HN 0.848 nan 8.150 nan 0.000 0.489 226 S N 1.277 116.939 115.700 -0.062 0.000 2.611 226 S HA 0.751 5.222 4.470 0.002 0.000 0.268 226 S C -0.744 173.858 174.600 0.003 0.000 1.156 226 S CA -1.061 57.128 58.200 -0.018 0.000 0.817 226 S CB 1.108 64.331 63.200 0.039 0.000 1.122 226 S HN 0.724 nan 8.310 nan 0.000 0.466 227 R N 0.410 120.881 120.500 -0.048 0.000 2.867 227 R HA 0.634 4.975 4.340 0.002 0.000 0.227 227 R C 0.365 176.737 176.300 0.120 0.000 1.372 227 R CA -0.910 55.075 56.100 -0.192 0.000 1.083 227 R CB 1.150 31.285 30.300 -0.274 0.000 1.596 227 R HN 0.816 nan 8.270 nan 0.000 0.522 228 S N 0.012 115.819 115.700 0.178 0.000 2.558 228 S HA 0.079 4.550 4.470 0.002 0.000 0.288 228 S C 1.166 175.891 174.600 0.208 0.000 1.318 228 S CA 0.328 58.756 58.200 0.380 0.000 1.056 228 S CB 0.747 64.169 63.200 0.370 0.000 0.853 228 S HN 0.553 nan 8.310 nan 0.000 0.505 229 A N 5.038 127.970 122.820 0.187 0.000 2.119 229 A HA 0.201 4.522 4.320 0.002 0.000 0.217 229 A C 0.581 178.212 177.584 0.078 0.000 1.153 229 A CA 0.481 52.575 52.037 0.095 0.000 0.692 229 A CB -0.266 18.766 19.000 0.054 0.000 0.799 229 A HN 0.625 nan 8.150 nan 0.000 0.458 230 L N 0.794 122.078 121.223 0.102 0.000 2.326 230 L HA 0.376 4.717 4.340 0.002 0.000 0.278 230 L C -1.781 175.131 176.870 0.071 0.000 1.092 230 L CA -1.980 52.908 54.840 0.079 0.000 0.810 230 L CB -0.332 41.781 42.059 0.089 0.000 1.153 230 L HN 0.100 nan 8.230 nan 0.000 0.439 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.124 63.100 0.041 0.000 0.800 231 P CB 0.000 31.718 31.700 0.030 0.000 0.726