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 2wfn_1_A DATA FIRST_RESID 41 DATA SEQUENCE WKKIQQNTFT RWCNEHLKCV SKRIANLQTD LSDGLRLIAL LEVLSQKKMH DATA SEQUENCE RKHNQRPTFR QMQLENVSVA LEFLDRESIK LVSIDSKAIV DGNLKLILGL DATA SEQUENCE IWTLILHYSI SMPMXXXXXX XXXXXQTPKQ RLLGWIQNKL PQLPITNFSR DATA SEQUENCE DWQSGRALGA LVDSCAPGLC PDWDSWDASK PVTNAREAMQ QADDWLGIPQ DATA SEQUENCE VITPEEIVDP NVDEHSVMTY LSQFPKAKLK PGAPLRPK 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 41 W HA 0.000 nan 4.660 nan 0.000 0.303 41 W C 0.000 176.481 176.519 -0.063 0.000 1.175 41 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 41 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 42 K N 2.079 122.129 120.400 -0.583 0.000 2.439 42 K HA 0.035 4.351 4.320 -0.006 0.000 0.197 42 K C 1.939 178.387 176.600 -0.254 0.000 1.041 42 K CA 1.189 57.164 56.287 -0.520 0.000 0.970 42 K CB -0.050 32.007 32.500 -0.740 0.000 0.773 42 K HN -0.113 nan 8.250 nan 0.000 0.479 43 K N 0.317 120.611 120.400 -0.176 0.000 2.097 43 K HA -0.093 4.224 4.320 -0.006 0.000 0.206 43 K C 1.863 178.417 176.600 -0.076 0.000 1.049 43 K CA 1.310 57.532 56.287 -0.107 0.000 0.933 43 K CB -0.236 32.224 32.500 -0.067 0.000 0.717 43 K HN 0.244 nan 8.250 nan 0.000 0.442 44 I N 1.145 121.693 120.570 -0.036 0.000 2.151 44 I HA -0.352 3.815 4.170 -0.006 0.000 0.243 44 I C 2.839 178.904 176.117 -0.087 0.000 1.080 44 I CA 1.470 62.760 61.300 -0.017 0.000 1.339 44 I CB -0.337 37.688 38.000 0.043 0.000 1.039 44 I HN 0.282 nan 8.210 nan 0.000 0.409 45 Q N 0.501 120.186 119.800 -0.191 0.000 2.084 45 Q HA -0.280 4.056 4.340 -0.006 0.000 0.202 45 Q C 2.313 177.997 176.000 -0.527 0.000 0.978 45 Q CA 1.674 57.200 55.803 -0.463 0.000 0.844 45 Q CB -0.047 28.334 28.738 -0.595 0.000 0.898 45 Q HN 0.526 nan 8.270 nan 0.000 0.426 46 Q N -0.161 119.468 119.800 -0.284 0.000 2.084 46 Q HA -0.175 4.161 4.340 -0.006 0.000 0.202 46 Q C 1.600 177.606 176.000 0.010 0.000 0.978 46 Q CA 1.470 57.200 55.803 -0.122 0.000 0.844 46 Q CB 0.113 28.803 28.738 -0.081 0.000 0.898 46 Q HN 0.411 nan 8.270 nan 0.000 0.426 47 N N -0.305 118.394 118.700 -0.000 0.000 2.120 47 N HA -0.108 4.628 4.740 -0.006 0.000 0.188 47 N C 1.714 177.299 175.510 0.125 0.000 1.024 47 N CA 1.893 54.977 53.050 0.055 0.000 0.852 47 N CB -0.627 37.878 38.487 0.030 0.000 1.003 47 N HN 0.234 nan 8.380 nan 0.000 0.424 48 T N 0.891 115.525 114.554 0.134 0.000 2.777 48 T HA -0.008 4.339 4.350 -0.006 0.000 0.266 48 T C 1.533 176.516 174.700 0.471 0.000 1.040 48 T CA 0.647 62.901 62.100 0.258 0.000 1.141 48 T CB -0.248 68.760 68.868 0.233 0.000 0.868 48 T HN 0.066 nan 8.240 nan 0.000 0.444 49 F N 2.035 122.079 119.950 0.157 0.000 2.234 49 F HA -0.010 4.512 4.527 -0.007 0.000 0.299 49 F C 2.727 178.685 175.800 0.262 0.000 1.087 49 F CA 0.446 58.568 58.000 0.203 0.000 1.340 49 F CB -1.579 37.504 39.000 0.139 0.000 1.031 49 F HN 0.143 nan 8.300 nan 0.000 0.500 50 T N -0.433 114.345 114.554 0.373 0.000 2.770 50 T HA -0.124 4.222 4.350 -0.006 0.000 0.263 50 T C 2.177 177.012 174.700 0.225 0.000 1.039 50 T CA 1.007 63.257 62.100 0.250 0.000 1.142 50 T CB -0.172 68.791 68.868 0.159 0.000 0.868 50 T HN 0.146 nan 8.240 nan 0.000 0.435 51 R N -0.451 120.185 120.500 0.226 0.000 2.096 51 R HA -0.093 4.244 4.340 -0.006 0.000 0.235 51 R C 2.248 178.672 176.300 0.207 0.000 1.127 51 R CA 1.386 57.593 56.100 0.179 0.000 0.968 51 R CB -0.311 30.088 30.300 0.165 0.000 0.861 51 R HN 0.479 nan 8.270 nan 0.000 0.440 52 W N 0.566 121.940 121.300 0.123 0.000 2.358 52 W HA -0.229 4.427 4.660 -0.007 0.000 0.303 52 W C 2.037 178.636 176.519 0.132 0.000 1.208 52 W CA 0.979 58.393 57.345 0.115 0.000 1.274 52 W CB -0.382 29.159 29.460 0.136 0.000 1.138 52 W HN 0.018 nan 8.180 nan 0.000 0.515 53 C N 0.872 120.343 119.300 0.285 0.000 2.432 53 C HA -0.193 4.263 4.460 -0.006 0.000 0.277 53 C C 2.421 177.388 174.990 -0.037 0.000 1.249 53 C CA 1.489 60.562 59.018 0.091 0.000 1.725 53 C CB -1.473 26.383 27.740 0.192 0.000 2.028 53 C HN 0.391 nan 8.230 nan 0.000 0.477 54 N N 0.608 119.308 118.700 -0.000 0.000 2.381 54 N HA -0.100 4.636 4.740 -0.006 0.000 0.182 54 N C 1.606 177.053 175.510 -0.105 0.000 1.025 54 N CA 0.892 53.921 53.050 -0.036 0.000 0.888 54 N CB -0.429 38.058 38.487 -0.001 0.000 0.965 54 N HN 0.554 nan 8.380 nan 0.000 0.438 55 E N -0.115 119.977 120.200 -0.180 0.000 2.274 55 E HA -0.061 4.286 4.350 -0.006 0.000 0.194 55 E C 1.427 177.764 176.600 -0.439 0.000 0.996 55 E CA 0.974 57.196 56.400 -0.297 0.000 0.840 55 E CB 0.071 29.561 29.700 -0.351 0.000 0.772 55 E HN 0.432 nan 8.360 nan 0.000 0.491 56 H N -0.956 117.904 119.070 -0.349 0.000 2.451 56 H HA 0.126 4.678 4.556 -0.006 0.000 0.294 56 H C 1.947 177.135 175.328 -0.234 0.000 1.028 56 H CA 0.735 56.574 56.048 -0.349 0.000 1.349 56 H CB 0.117 29.563 29.762 -0.527 0.000 1.444 56 H HN 0.170 nan 8.280 nan 0.000 0.538 57 L N 1.432 122.605 121.223 -0.082 0.000 2.201 57 L HA -0.177 4.159 4.340 -0.006 0.000 0.212 57 L C 2.339 179.167 176.870 -0.071 0.000 1.105 57 L CA 1.172 55.968 54.840 -0.073 0.000 0.775 57 L CB -0.111 41.913 42.059 -0.058 0.000 0.913 57 L HN 0.253 nan 8.230 nan 0.000 0.440 58 K N -1.053 119.297 120.400 -0.084 0.000 2.283 58 K HA -0.107 4.209 4.320 -0.006 0.000 0.202 58 K C 1.755 178.313 176.600 -0.071 0.000 1.048 58 K CA 1.330 57.572 56.287 -0.074 0.000 0.948 58 K CB -1.037 31.414 32.500 -0.081 0.000 0.742 58 K HN 0.123 nan 8.250 nan 0.000 0.458 59 C N 0.530 119.784 119.300 -0.078 0.000 2.456 59 C HA 0.102 4.558 4.460 -0.006 0.000 0.279 59 C C 1.379 176.336 174.990 -0.055 0.000 1.427 59 C CA 0.120 59.098 59.018 -0.067 0.000 1.778 59 C CB -0.516 27.183 27.740 -0.068 0.000 1.842 59 C HN 0.370 nan 8.230 nan 0.000 0.531 60 V N -0.108 119.773 119.914 -0.055 0.000 3.006 60 V HA 0.210 4.326 4.120 -0.006 0.000 0.357 60 V C 0.861 176.929 176.094 -0.043 0.000 1.377 60 V CA 0.268 62.538 62.300 -0.049 0.000 1.198 60 V CB -0.786 31.005 31.823 -0.054 0.000 1.216 60 V HN 0.487 nan 8.190 nan 0.000 0.520 61 S N 0.917 116.592 115.700 -0.042 0.000 3.581 61 S HA -0.202 4.264 4.470 -0.006 0.000 0.354 61 S C 0.317 174.896 174.600 -0.034 0.000 1.059 61 S CA 1.235 59.413 58.200 -0.037 0.000 1.060 61 S CB -0.872 62.309 63.200 -0.031 0.000 0.908 61 S HN 0.807 nan 8.310 nan 0.000 0.475 62 K N -0.081 120.296 120.400 -0.038 0.000 2.395 62 K HA 0.777 5.093 4.320 -0.006 0.000 0.245 62 K C 0.005 176.585 176.600 -0.033 0.000 1.017 62 K CA -0.977 55.290 56.287 -0.034 0.000 0.852 62 K CB 2.071 34.549 32.500 -0.037 0.000 1.311 62 K HN 0.184 nan 8.250 nan 0.000 0.452 63 R N 1.514 122.000 120.500 -0.024 0.000 2.604 63 R HA 0.303 4.639 4.340 -0.006 0.000 0.261 63 R C -1.490 174.807 176.300 -0.005 0.000 1.080 63 R CA -0.526 55.564 56.100 -0.016 0.000 0.917 63 R CB 1.175 31.466 30.300 -0.015 0.000 1.252 63 R HN 0.748 nan 8.270 nan 0.000 0.456 64 I N 0.330 120.904 120.570 0.007 0.000 2.607 64 I HA 0.755 4.922 4.170 -0.006 0.000 0.305 64 I C 0.152 176.283 176.117 0.024 0.000 0.995 64 I CA -0.436 60.874 61.300 0.018 0.000 1.148 64 I CB 2.384 40.404 38.000 0.032 0.000 1.323 64 I HN 0.691 nan 8.210 nan 0.000 0.461 65 A N 3.188 126.021 122.820 0.023 0.000 2.211 65 A HA 0.332 4.648 4.320 -0.006 0.000 0.208 65 A C 0.454 178.055 177.584 0.028 0.000 1.250 65 A CA 0.142 52.193 52.037 0.023 0.000 0.935 65 A CB 0.068 19.076 19.000 0.013 0.000 0.982 65 A HN 0.748 nan 8.150 nan 0.000 0.490 66 N N 0.193 118.912 118.700 0.031 0.000 2.571 66 N HA 0.295 5.031 4.740 -0.006 0.000 0.286 66 N C 0.087 175.622 175.510 0.042 0.000 1.138 66 N CA -0.295 52.774 53.050 0.032 0.000 0.859 66 N CB 1.290 39.789 38.487 0.020 0.000 1.414 66 N HN 0.111 nan 8.380 nan 0.000 0.529 67 L N 1.866 123.124 121.223 0.059 0.000 2.261 67 L HA -0.149 4.187 4.340 -0.006 0.000 0.216 67 L C 2.246 179.150 176.870 0.058 0.000 1.114 67 L CA 1.243 56.128 54.840 0.076 0.000 0.777 67 L CB 0.112 42.237 42.059 0.110 0.000 0.910 67 L HN 0.636 nan 8.230 nan 0.000 0.440 68 Q N -0.691 119.133 119.800 0.039 0.000 2.123 68 Q HA -0.164 4.172 4.340 -0.006 0.000 0.199 68 Q C 1.917 177.932 176.000 0.026 0.000 0.966 68 Q CA 2.056 57.877 55.803 0.029 0.000 0.845 68 Q CB 0.233 28.981 28.738 0.016 0.000 0.907 68 Q HN 0.586 nan 8.270 nan 0.000 0.439 69 T N -3.581 110.987 114.554 0.023 0.000 2.999 69 T HA 0.079 4.425 4.350 -0.006 0.000 0.247 69 T C 0.860 175.570 174.700 0.017 0.000 1.012 69 T CA 0.342 62.452 62.100 0.018 0.000 1.048 69 T CB -0.064 68.811 68.868 0.013 0.000 1.020 69 T HN 0.051 nan 8.240 nan 0.000 0.478 70 D N 1.205 121.618 120.400 0.021 0.000 2.363 70 D HA 0.204 4.840 4.640 -0.006 0.000 0.226 70 D C 1.421 177.730 176.300 0.015 0.000 1.020 70 D CA 0.371 54.381 54.000 0.016 0.000 0.892 70 D CB 0.029 40.840 40.800 0.018 0.000 0.900 70 D HN 0.398 nan 8.370 nan 0.000 0.531 71 L N -0.413 120.823 121.223 0.021 0.000 2.664 71 L HA 0.131 4.467 4.340 -0.006 0.000 0.233 71 L C 1.816 178.694 176.870 0.013 0.000 1.113 71 L CA 0.064 54.914 54.840 0.018 0.000 0.896 71 L CB 0.310 42.389 42.059 0.034 0.000 1.163 71 L HN -0.144 nan 8.230 nan 0.000 0.497 72 S N 0.851 116.560 115.700 0.015 0.000 2.382 72 S HA -0.161 4.306 4.470 -0.006 0.000 0.228 72 S C 1.448 176.054 174.600 0.011 0.000 1.027 72 S CA 1.731 59.940 58.200 0.015 0.000 0.991 72 S CB -0.218 62.992 63.200 0.017 0.000 0.823 72 S HN 0.627 nan 8.310 nan 0.000 0.469 73 D N 0.282 120.684 120.400 0.004 0.000 2.347 73 D HA 0.161 4.797 4.640 -0.006 0.000 0.215 73 D C 1.399 177.695 176.300 -0.008 0.000 0.976 73 D CA 0.903 54.904 54.000 0.001 0.000 0.884 73 D CB -0.727 40.071 40.800 -0.004 0.000 0.915 73 D HN 0.401 nan 8.370 nan 0.000 0.526 74 G N 0.112 108.901 108.800 -0.019 0.000 2.205 74 G HA2 -0.355 3.602 3.960 -0.006 0.000 0.261 74 G HA3 -0.355 3.602 3.960 -0.006 0.000 0.261 74 G C 1.043 175.883 174.900 -0.100 0.000 0.980 74 G CA 0.511 45.582 45.100 -0.049 0.000 0.632 74 G HN 0.417 nan 8.290 nan 0.000 0.533 75 L N -0.627 120.552 121.223 -0.072 0.000 2.005 75 L HA 0.069 4.405 4.340 -0.006 0.000 0.207 75 L C 2.987 179.800 176.870 -0.095 0.000 1.072 75 L CA 1.848 56.636 54.840 -0.086 0.000 0.744 75 L CB -0.364 41.685 42.059 -0.016 0.000 0.895 75 L HN 0.208 nan 8.230 nan 0.000 0.433 76 R N -0.563 119.902 120.500 -0.059 0.000 2.299 76 R HA -0.037 4.299 4.340 -0.006 0.000 0.197 76 R C 1.951 178.216 176.300 -0.059 0.000 0.971 76 R CA 0.243 56.311 56.100 -0.053 0.000 1.030 76 R CB 0.012 30.295 30.300 -0.028 0.000 0.932 76 R HN 0.193 nan 8.270 nan 0.000 0.477 77 L N 0.723 121.908 121.223 -0.063 0.000 2.095 77 L HA -0.016 4.320 4.340 -0.006 0.000 0.204 77 L C 1.778 178.588 176.870 -0.100 0.000 1.080 77 L CA 1.563 56.371 54.840 -0.054 0.000 0.759 77 L CB -0.121 41.919 42.059 -0.032 0.000 0.914 77 L HN 0.041 nan 8.230 nan 0.000 0.439 78 I N -0.108 120.364 120.570 -0.164 0.000 2.179 78 I HA -0.300 3.866 4.170 -0.006 0.000 0.242 78 I C 2.625 178.614 176.117 -0.215 0.000 1.088 78 I CA 1.239 62.395 61.300 -0.241 0.000 1.357 78 I CB -0.690 37.070 38.000 -0.399 0.000 1.051 78 I HN 0.361 nan 8.210 nan 0.000 0.409 79 A N 0.739 123.459 122.820 -0.166 0.000 1.908 79 A HA -0.252 4.064 4.320 -0.006 0.000 0.218 79 A C 2.278 179.779 177.584 -0.139 0.000 1.181 79 A CA 1.873 53.830 52.037 -0.133 0.000 0.627 79 A CB -0.902 18.042 19.000 -0.093 0.000 0.818 79 A HN 0.416 nan 8.150 nan 0.000 0.445 80 L N -0.294 120.852 121.223 -0.128 0.000 2.046 80 L HA -0.102 4.234 4.340 -0.006 0.000 0.208 80 L C 2.251 179.000 176.870 -0.202 0.000 1.077 80 L CA 1.705 56.455 54.840 -0.150 0.000 0.747 80 L CB -0.394 41.607 42.059 -0.096 0.000 0.896 80 L HN 0.407 nan 8.230 nan 0.000 0.432 81 L N -0.891 120.231 121.223 -0.168 0.000 2.093 81 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 81 L C 2.507 179.255 176.870 -0.202 0.000 1.085 81 L CA 1.255 56.002 54.840 -0.155 0.000 0.755 81 L CB -0.602 41.407 42.059 -0.084 0.000 0.904 81 L HN 0.368 nan 8.230 nan 0.000 0.435 82 E N -0.508 119.544 120.200 -0.247 0.000 2.106 82 E HA -0.196 4.150 4.350 -0.006 0.000 0.192 82 E C 2.238 178.750 176.600 -0.146 0.000 0.984 82 E CA 1.075 57.343 56.400 -0.221 0.000 0.806 82 E CB 0.014 29.589 29.700 -0.209 0.000 0.750 82 E HN 0.247 nan 8.360 nan 0.000 0.458 83 V N 0.931 120.747 119.914 -0.164 0.000 2.591 83 V HA -0.132 3.985 4.120 -0.006 0.000 0.249 83 V C 1.974 177.947 176.094 -0.200 0.000 1.053 83 V CA 1.003 63.216 62.300 -0.145 0.000 1.068 83 V CB -0.054 31.694 31.823 -0.124 0.000 0.689 83 V HN 0.211 nan 8.190 nan 0.000 0.462 84 L N 0.470 121.483 121.223 -0.349 0.000 2.056 84 L HA -0.083 4.254 4.340 -0.006 0.000 0.207 84 L C 2.583 179.218 176.870 -0.392 0.000 1.078 84 L CA 1.940 56.432 54.840 -0.580 0.000 0.749 84 L CB -0.424 41.040 42.059 -0.992 0.000 0.901 84 L HN 0.565 nan 8.230 nan 0.000 0.433 85 S N -2.489 113.111 115.700 -0.168 0.000 2.524 85 S HA -0.044 4.422 4.470 -0.006 0.000 0.216 85 S C 1.016 175.701 174.600 0.141 0.000 0.987 85 S CA -0.222 58.083 58.200 0.173 0.000 0.909 85 S CB 0.286 63.742 63.200 0.427 0.000 0.781 85 S HN 0.386 nan 8.310 nan 0.000 0.521 86 Q N 0.016 119.841 119.800 0.043 0.000 2.481 86 Q HA -0.146 4.191 4.340 -0.006 0.000 0.258 86 Q C -0.781 175.256 176.000 0.061 0.000 0.961 86 Q CA 1.297 57.121 55.803 0.035 0.000 1.121 86 Q CB -1.797 26.964 28.738 0.039 0.000 1.503 86 Q HN 0.738 nan 8.270 nan 0.000 0.544 87 K N 0.061 120.520 120.400 0.099 0.000 2.375 87 K HA 0.544 4.860 4.320 -0.006 0.000 0.249 87 K C -0.020 176.597 176.600 0.030 0.000 0.942 87 K CA -0.916 55.448 56.287 0.129 0.000 0.806 87 K CB 1.960 34.632 32.500 0.286 0.000 1.227 87 K HN -0.175 nan 8.250 nan 0.000 0.430 88 K N 1.013 121.426 120.400 0.022 0.000 2.118 88 K HA 0.258 4.575 4.320 -0.006 0.000 0.240 88 K C -0.137 176.405 176.600 -0.097 0.000 1.035 88 K CA -0.278 55.977 56.287 -0.054 0.000 0.899 88 K CB 0.457 32.950 32.500 -0.011 0.000 1.085 88 K HN 0.376 nan 8.250 nan 0.000 0.498 89 M N 2.291 121.796 119.600 -0.159 0.000 2.242 89 M HA 0.097 4.573 4.480 -0.006 0.000 0.344 89 M C 1.047 177.360 176.300 0.021 0.000 1.140 89 M CA 0.352 55.549 55.300 -0.172 0.000 1.160 89 M CB 0.876 33.347 32.600 -0.215 0.000 1.491 89 M HN 0.765 nan 8.290 nan 0.000 0.459 90 H N 2.245 121.389 119.070 0.123 0.000 2.462 90 H HA 0.080 4.632 4.556 -0.006 0.000 0.292 90 H C -0.237 175.138 175.328 0.078 0.000 1.049 90 H CA 0.788 56.914 56.048 0.129 0.000 1.334 90 H CB -0.016 29.848 29.762 0.169 0.000 1.404 90 H HN 0.603 nan 8.280 nan 0.000 0.544 91 R N 0.333 120.596 120.500 -0.394 0.000 2.774 91 R HA 0.468 4.804 4.340 -0.006 0.000 0.272 91 R C -1.145 175.068 176.300 -0.145 0.000 1.000 91 R CA -1.054 54.925 56.100 -0.202 0.000 0.906 91 R CB 1.883 32.089 30.300 -0.156 0.000 1.227 91 R HN -0.119 nan 8.270 nan 0.000 0.468 92 K N 0.907 121.263 120.400 -0.073 0.000 2.258 92 K HA 0.137 4.453 4.320 -0.006 0.000 0.264 92 K C -0.378 176.210 176.600 -0.020 0.000 1.007 92 K CA -0.097 56.152 56.287 -0.063 0.000 0.941 92 K CB 0.392 32.839 32.500 -0.089 0.000 0.966 92 K HN 0.738 nan 8.250 nan 0.000 0.480 93 H N -1.572 117.450 119.070 -0.079 0.000 2.855 93 H HA 0.317 4.869 4.556 -0.007 0.000 0.363 93 H C -1.096 174.204 175.328 -0.047 0.000 1.185 93 H CA -1.168 54.842 56.048 -0.064 0.000 1.174 93 H CB 0.578 30.297 29.762 -0.072 0.000 1.857 93 H HN 0.410 nan 8.280 nan 0.000 0.565 94 N N 1.431 120.160 118.700 0.048 0.000 2.431 94 N HA -0.032 4.704 4.740 -0.006 0.000 0.265 94 N C 0.585 176.095 175.510 0.000 0.000 1.184 94 N CA -0.315 52.731 53.050 -0.007 0.000 0.943 94 N CB 0.852 39.356 38.487 0.028 0.000 1.080 94 N HN 0.546 nan 8.380 nan 0.000 0.477 95 Q N 1.759 121.499 119.800 -0.101 0.000 2.172 95 Q HA -0.021 4.316 4.340 -0.006 0.000 0.200 95 Q C 0.069 176.053 176.000 -0.028 0.000 0.964 95 Q CA 1.186 56.946 55.803 -0.073 0.000 0.855 95 Q CB 0.213 28.885 28.738 -0.110 0.000 0.918 95 Q HN 0.451 nan 8.270 nan 0.000 0.444 96 R N 1.571 122.046 120.500 -0.041 0.000 2.477 96 R HA 0.218 4.554 4.340 -0.006 0.000 0.285 96 R C -2.324 173.936 176.300 -0.067 0.000 1.415 96 R CA -1.310 54.758 56.100 -0.055 0.000 1.446 96 R CB 1.037 31.296 30.300 -0.068 0.000 1.110 96 R HN -0.038 nan 8.270 nan 0.000 0.590 97 P HA 0.053 nan 4.420 nan 0.000 0.252 97 P C 0.055 177.280 177.300 -0.126 0.000 1.727 97 P CA -0.015 63.054 63.100 -0.051 0.000 1.134 97 P CB 1.055 32.748 31.700 -0.011 0.000 1.876 98 T N 1.433 115.839 114.554 -0.246 0.000 2.674 98 T HA -0.039 4.307 4.350 -0.006 0.000 0.265 98 T C 0.606 174.930 174.700 -0.627 0.000 1.039 98 T CA 1.500 63.270 62.100 -0.549 0.000 1.150 98 T CB -0.347 67.984 68.868 -0.895 0.000 0.864 98 T HN 0.186 nan 8.240 nan 0.000 0.427 99 F N 0.217 120.171 119.950 0.006 0.000 2.575 99 F HA 0.481 5.008 4.527 0.000 0.000 0.330 99 F C 1.351 177.156 175.800 0.008 0.000 1.056 99 F CA -1.802 56.201 58.000 0.006 0.000 0.964 99 F CB 1.101 40.104 39.000 0.005 0.000 1.258 99 F HN -0.142 nan 8.300 nan 0.000 0.484 100 R N -0.198 120.427 120.500 0.209 0.000 2.200 100 R HA -0.192 4.144 4.340 -0.006 0.000 0.234 100 R C 1.394 177.753 176.300 0.098 0.000 1.127 100 R CA 1.579 57.747 56.100 0.113 0.000 0.989 100 R CB -0.371 29.980 30.300 0.085 0.000 0.869 100 R HN 0.629 nan 8.270 nan 0.000 0.459 101 Q N 1.128 121.002 119.800 0.123 0.000 2.170 101 Q HA -0.039 4.297 4.340 -0.006 0.000 0.203 101 Q C 1.855 177.907 176.000 0.086 0.000 0.976 101 Q CA 1.958 57.816 55.803 0.091 0.000 0.858 101 Q CB -0.055 28.735 28.738 0.088 0.000 0.907 101 Q HN 0.535 nan 8.270 nan 0.000 0.433 102 M N -1.079 118.582 119.600 0.102 0.000 2.388 102 M HA -0.039 4.437 4.480 -0.006 0.000 0.265 102 M C 1.930 178.262 176.300 0.053 0.000 1.088 102 M CA 0.886 56.229 55.300 0.071 0.000 1.134 102 M CB 0.091 32.727 32.600 0.062 0.000 1.384 102 M HN 0.129 nan 8.290 nan 0.000 0.447 103 Q N 0.254 120.084 119.800 0.051 0.000 2.119 103 Q HA -0.102 4.235 4.340 -0.006 0.000 0.201 103 Q C 1.958 177.979 176.000 0.035 0.000 0.972 103 Q CA 0.937 56.762 55.803 0.037 0.000 0.847 103 Q CB -0.033 28.726 28.738 0.035 0.000 0.903 103 Q HN 0.339 nan 8.270 nan 0.000 0.433 104 L N 1.166 122.414 121.223 0.042 0.000 2.083 104 L HA -0.169 4.167 4.340 -0.006 0.000 0.209 104 L C 1.981 178.874 176.870 0.038 0.000 1.083 104 L CA 1.767 56.630 54.840 0.038 0.000 0.752 104 L CB -0.944 41.139 42.059 0.039 0.000 0.899 104 L HN 0.268 nan 8.230 nan 0.000 0.433 105 E N -0.690 119.535 120.200 0.042 0.000 2.072 105 E HA -0.196 4.150 4.350 -0.006 0.000 0.191 105 E C 1.871 178.494 176.600 0.039 0.000 0.985 105 E CA 0.971 57.397 56.400 0.043 0.000 0.801 105 E CB -0.013 29.715 29.700 0.046 0.000 0.750 105 E HN 0.455 nan 8.360 nan 0.000 0.452 106 N N 0.244 118.965 118.700 0.034 0.000 2.166 106 N HA -0.119 4.618 4.740 -0.006 0.000 0.186 106 N C 1.763 177.261 175.510 -0.020 0.000 1.019 106 N CA 0.773 53.828 53.050 0.008 0.000 0.856 106 N CB -0.168 38.322 38.487 0.006 0.000 0.993 106 N HN -0.004 nan 8.380 nan 0.000 0.426 107 V N 0.051 119.967 119.914 0.004 0.000 2.591 107 V HA -0.074 4.042 4.120 -0.006 0.000 0.249 107 V C 2.114 178.228 176.094 0.033 0.000 1.053 107 V CA 1.135 63.442 62.300 0.011 0.000 1.068 107 V CB -0.478 31.357 31.823 0.020 0.000 0.689 107 V HN 0.236 nan 8.190 nan 0.000 0.462 108 S N -0.065 115.659 115.700 0.040 0.000 2.356 108 S HA -0.195 4.272 4.470 -0.006 0.000 0.223 108 S C 2.043 176.696 174.600 0.089 0.000 1.032 108 S CA 1.652 59.887 58.200 0.059 0.000 1.005 108 S CB -0.299 62.934 63.200 0.055 0.000 0.867 108 S HN 0.407 nan 8.310 nan 0.000 0.449 109 V N 1.715 121.673 119.914 0.074 0.000 2.515 109 V HA -0.105 4.012 4.120 -0.006 0.000 0.250 109 V C 2.239 178.424 176.094 0.153 0.000 1.058 109 V CA 1.708 64.066 62.300 0.097 0.000 1.064 109 V CB -0.822 30.982 31.823 -0.031 0.000 0.675 109 V HN 0.469 nan 8.190 nan 0.000 0.461 110 A N -0.377 122.487 122.820 0.072 0.000 1.898 110 A HA -0.085 4.231 4.320 -0.006 0.000 0.216 110 A C 2.010 179.692 177.584 0.164 0.000 1.181 110 A CA 1.884 53.972 52.037 0.085 0.000 0.620 110 A CB -0.568 18.438 19.000 0.009 0.000 0.819 110 A HN 0.507 nan 8.150 nan 0.000 0.442 111 L N -0.185 121.110 121.223 0.120 0.000 2.156 111 L HA -0.065 4.271 4.340 -0.006 0.000 0.208 111 L C 2.299 179.230 176.870 0.102 0.000 1.095 111 L CA 1.672 56.571 54.840 0.098 0.000 0.770 111 L CB -0.597 41.500 42.059 0.064 0.000 0.914 111 L HN 0.461 nan 8.230 nan 0.000 0.439 112 E N -1.343 118.948 120.200 0.153 0.000 2.047 112 E HA -0.250 4.096 4.350 -0.006 0.000 0.191 112 E C 2.054 178.691 176.600 0.062 0.000 0.987 112 E CA 1.176 57.647 56.400 0.118 0.000 0.799 112 E CB -0.216 29.617 29.700 0.222 0.000 0.752 112 E HN 0.397 nan 8.360 nan 0.000 0.449 113 F N 0.981 120.994 119.950 0.106 0.000 2.171 113 F HA -0.189 4.335 4.527 -0.006 0.000 0.300 113 F C 1.934 177.735 175.800 0.000 0.000 1.090 113 F CA 0.833 58.867 58.000 0.057 0.000 1.293 113 F CB 0.042 39.163 39.000 0.202 0.000 1.013 113 F HN -0.008 nan 8.300 nan 0.000 0.486 114 L N 0.313 121.586 121.223 0.083 0.000 2.156 114 L HA -0.158 4.179 4.340 -0.006 0.000 0.208 114 L C 2.142 178.924 176.870 -0.145 0.000 1.095 114 L CA 1.758 56.578 54.840 -0.033 0.000 0.770 114 L CB -0.972 41.125 42.059 0.064 0.000 0.914 114 L HN 0.178 nan 8.230 nan 0.000 0.439 115 D N -0.242 120.093 120.400 -0.108 0.000 2.123 115 D HA -0.165 4.471 4.640 -0.006 0.000 0.200 115 D C 1.987 178.184 176.300 -0.171 0.000 0.976 115 D CA 0.793 54.721 54.000 -0.120 0.000 0.831 115 D CB 0.203 40.960 40.800 -0.072 0.000 0.974 115 D HN 0.411 nan 8.370 nan 0.000 0.469 116 R N 0.545 120.912 120.500 -0.222 0.000 2.323 116 R HA 0.017 4.353 4.340 -0.006 0.000 0.198 116 R C 0.896 177.022 176.300 -0.290 0.000 0.988 116 R CA 0.521 56.474 56.100 -0.246 0.000 1.041 116 R CB 0.021 30.148 30.300 -0.288 0.000 0.926 116 R HN -0.104 nan 8.270 nan 0.000 0.476 117 E N 0.538 120.531 120.200 -0.344 0.000 2.501 117 E HA 0.134 4.481 4.350 -0.006 0.000 0.200 117 E C -0.386 176.049 176.600 -0.275 0.000 1.016 117 E CA -0.010 56.182 56.400 -0.346 0.000 0.921 117 E CB 0.522 29.936 29.700 -0.477 0.000 1.034 117 E HN 0.312 nan 8.360 nan 0.000 0.468 118 S N -0.672 114.891 115.700 -0.228 0.000 3.382 118 S HA -0.229 4.237 4.470 -0.006 0.000 0.293 118 S C 0.283 174.735 174.600 -0.246 0.000 1.262 118 S CA 0.622 58.708 58.200 -0.189 0.000 0.969 118 S CB -1.898 61.220 63.200 -0.136 0.000 1.136 118 S HN 0.368 nan 8.310 nan 0.000 0.635 119 I N 2.118 122.490 120.570 -0.329 0.000 2.337 119 I HA 0.133 4.300 4.170 -0.006 0.000 0.291 119 I C 0.585 176.576 176.117 -0.209 0.000 1.046 119 I CA -0.139 60.927 61.300 -0.390 0.000 1.324 119 I CB 0.657 38.357 38.000 -0.499 0.000 1.409 119 I HN 0.054 nan 8.210 nan 0.000 0.494 120 K N 7.295 127.598 120.400 -0.162 0.000 2.383 120 K HA 0.366 4.682 4.320 -0.006 0.000 0.286 120 K C -0.892 175.668 176.600 -0.067 0.000 1.051 120 K CA -0.234 55.997 56.287 -0.093 0.000 0.974 120 K CB 0.540 32.999 32.500 -0.067 0.000 0.968 120 K HN 0.443 nan 8.250 nan 0.000 0.475 121 L N 3.263 124.461 121.223 -0.042 0.000 2.272 121 L HA 0.164 4.500 4.340 -0.006 0.000 0.289 121 L C 0.011 176.884 176.870 0.005 0.000 1.032 121 L CA -0.659 54.172 54.840 -0.014 0.000 0.810 121 L CB 1.678 43.732 42.059 -0.008 0.000 1.205 121 L HN 0.432 nan 8.230 nan 0.000 0.422 122 V N 4.083 124.012 119.914 0.024 0.000 2.071 122 V HA 0.153 4.270 4.120 -0.006 0.000 0.254 122 V C 0.396 176.513 176.094 0.039 0.000 1.456 122 V CA 0.092 62.414 62.300 0.038 0.000 1.383 122 V CB -0.479 31.381 31.823 0.061 0.000 1.433 122 V HN 0.964 nan 8.190 nan 0.000 0.499 123 S N 4.454 120.171 115.700 0.028 0.000 3.527 123 S HA -0.170 4.296 4.470 -0.006 0.000 0.409 123 S C -0.362 174.257 174.600 0.031 0.000 0.900 123 S CA 0.953 59.169 58.200 0.026 0.000 1.320 123 S CB -1.091 62.124 63.200 0.025 0.000 0.915 123 S HN 0.716 nan 8.310 nan 0.000 0.575 124 I N 2.837 123.425 120.570 0.031 0.000 2.439 124 I HA 0.398 4.564 4.170 -0.006 0.000 0.285 124 I C 0.002 176.137 176.117 0.031 0.000 1.021 124 I CA -0.608 60.713 61.300 0.035 0.000 1.091 124 I CB 1.624 39.651 38.000 0.044 0.000 1.242 124 I HN 0.340 nan 8.210 nan 0.000 0.439 125 D N 3.364 123.782 120.400 0.029 0.000 2.440 125 D HA 0.310 4.946 4.640 -0.006 0.000 0.258 125 D C 0.649 176.968 176.300 0.031 0.000 1.092 125 D CA -0.668 53.349 54.000 0.028 0.000 1.016 125 D CB 1.302 42.116 40.800 0.024 0.000 1.141 125 D HN 0.275 nan 8.370 nan 0.000 0.552 126 S N -0.459 115.260 115.700 0.031 0.000 2.382 126 S HA -0.180 4.286 4.470 -0.006 0.000 0.228 126 S C 1.614 176.232 174.600 0.030 0.000 1.027 126 S CA 1.271 59.490 58.200 0.032 0.000 0.991 126 S CB -0.292 62.928 63.200 0.033 0.000 0.823 126 S HN 0.598 nan 8.310 nan 0.000 0.469 127 K N 1.249 121.666 120.400 0.027 0.000 2.103 127 K HA -0.084 4.232 4.320 -0.006 0.000 0.207 127 K C 2.163 178.778 176.600 0.025 0.000 1.048 127 K CA 1.160 57.462 56.287 0.025 0.000 0.930 127 K CB -0.307 32.207 32.500 0.022 0.000 0.716 127 K HN 0.316 nan 8.250 nan 0.000 0.444 128 A N 0.959 123.795 122.820 0.026 0.000 1.933 128 A HA -0.127 4.190 4.320 -0.006 0.000 0.218 128 A C 2.019 179.621 177.584 0.030 0.000 1.175 128 A CA 1.404 53.458 52.037 0.027 0.000 0.628 128 A CB -0.425 18.593 19.000 0.030 0.000 0.814 128 A HN 0.327 nan 8.150 nan 0.000 0.444 129 I N -0.892 119.698 120.570 0.033 0.000 2.333 129 I HA -0.135 4.031 4.170 -0.006 0.000 0.246 129 I C 2.291 178.426 176.117 0.029 0.000 1.106 129 I CA 0.713 62.033 61.300 0.034 0.000 1.411 129 I CB -0.231 37.791 38.000 0.036 0.000 1.082 129 I HN 0.125 nan 8.210 nan 0.000 0.420 130 V N 0.777 120.708 119.914 0.027 0.000 2.343 130 V HA -0.274 3.842 4.120 -0.006 0.000 0.247 130 V C 1.700 177.809 176.094 0.025 0.000 1.051 130 V CA 1.911 64.227 62.300 0.026 0.000 1.036 130 V CB -0.611 31.229 31.823 0.029 0.000 0.654 130 V HN 0.381 nan 8.190 nan 0.000 0.451 131 D N 0.057 120.472 120.400 0.024 0.000 2.363 131 D HA 0.144 4.780 4.640 -0.006 0.000 0.220 131 D C 1.565 177.877 176.300 0.019 0.000 0.994 131 D CA 1.088 55.101 54.000 0.021 0.000 0.890 131 D CB -0.008 40.804 40.800 0.019 0.000 0.906 131 D HN 0.541 nan 8.370 nan 0.000 0.530 132 G N 1.745 110.557 108.800 0.021 0.000 2.248 132 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.263 132 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.263 132 G C -0.004 174.906 174.900 0.018 0.000 1.082 132 G CA -0.282 44.830 45.100 0.020 0.000 0.863 132 G HN 0.272 nan 8.290 nan 0.000 0.495 133 N N 0.244 118.957 118.700 0.020 0.000 2.421 133 N HA 0.317 5.053 4.740 -0.006 0.000 0.260 133 N C 1.581 177.104 175.510 0.021 0.000 1.173 133 N CA -0.391 52.669 53.050 0.017 0.000 0.960 133 N CB 0.571 39.069 38.487 0.018 0.000 1.273 133 N HN 0.288 nan 8.380 nan 0.000 0.497 134 L N 4.269 125.499 121.223 0.012 0.000 2.043 134 L HA -0.144 4.192 4.340 -0.006 0.000 0.212 134 L C 2.160 179.040 176.870 0.016 0.000 1.075 134 L CA 1.831 56.679 54.840 0.014 0.000 0.752 134 L CB -0.404 41.651 42.059 -0.007 0.000 0.891 134 L HN 0.601 nan 8.230 nan 0.000 0.432 135 K N -0.836 119.565 120.400 0.003 0.000 2.026 135 K HA -0.166 4.151 4.320 -0.006 0.000 0.208 135 K C 2.077 178.697 176.600 0.033 0.000 1.048 135 K CA 1.730 58.017 56.287 0.001 0.000 0.929 135 K CB -0.209 32.284 32.500 -0.013 0.000 0.713 135 K HN 0.400 nan 8.250 nan 0.000 0.439 136 L N 0.669 121.916 121.223 0.039 0.000 2.240 136 L HA -0.061 4.275 4.340 -0.006 0.000 0.211 136 L C 2.186 179.104 176.870 0.079 0.000 1.106 136 L CA 0.431 55.305 54.840 0.056 0.000 0.793 136 L CB -0.122 41.964 42.059 0.044 0.000 0.927 136 L HN 0.231 nan 8.230 nan 0.000 0.446 137 I N -0.315 120.301 120.570 0.078 0.000 2.252 137 I HA -0.299 3.867 4.170 -0.006 0.000 0.245 137 I C 2.309 178.519 176.117 0.154 0.000 1.102 137 I CA 1.247 62.606 61.300 0.099 0.000 1.385 137 I CB -0.146 37.904 38.000 0.083 0.000 1.064 137 I HN 0.189 nan 8.210 nan 0.000 0.414 138 L N 0.389 121.716 121.223 0.172 0.000 2.131 138 L HA -0.143 4.193 4.340 -0.006 0.000 0.210 138 L C 2.600 179.688 176.870 0.363 0.000 1.092 138 L CA 1.432 56.453 54.840 0.302 0.000 0.759 138 L CB -1.011 41.145 42.059 0.162 0.000 0.903 138 L HN 0.332 nan 8.230 nan 0.000 0.435 139 G N -0.249 108.689 108.800 0.231 0.000 2.408 139 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.217 139 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.217 139 G C 1.572 176.597 174.900 0.207 0.000 1.150 139 G CA 0.189 45.432 45.100 0.237 0.000 0.776 139 G HN 0.224 nan 8.290 nan 0.000 0.542 140 L N 0.580 121.892 121.223 0.148 0.000 2.056 140 L HA -0.016 4.320 4.340 -0.006 0.000 0.207 140 L C 2.608 179.521 176.870 0.073 0.000 1.078 140 L CA 1.384 56.283 54.840 0.099 0.000 0.749 140 L CB -0.416 41.696 42.059 0.088 0.000 0.901 140 L HN 0.090 nan 8.230 nan 0.000 0.433 141 I N -0.753 119.868 120.570 0.085 0.000 2.252 141 I HA -0.332 3.834 4.170 -0.006 0.000 0.245 141 I C 2.482 178.430 176.117 -0.283 0.000 1.102 141 I CA 1.256 62.531 61.300 -0.042 0.000 1.385 141 I CB -1.493 36.513 38.000 0.010 0.000 1.064 141 I HN 0.585 nan 8.210 nan 0.000 0.414 142 W N 2.391 123.460 121.300 -0.384 0.000 2.363 142 W HA -0.244 4.412 4.660 -0.007 0.000 0.296 142 W C 2.197 178.573 176.519 -0.238 0.000 1.212 142 W CA 1.829 58.933 57.345 -0.402 0.000 1.260 142 W CB -0.171 29.313 29.460 0.040 0.000 1.131 142 W HN 0.128 nan 8.180 nan 0.000 0.530 143 T N 2.253 116.692 114.554 -0.192 0.000 2.720 143 T HA -0.227 4.119 4.350 -0.006 0.000 0.268 143 T C 1.906 176.458 174.700 -0.247 0.000 1.037 143 T CA 1.988 63.947 62.100 -0.235 0.000 1.144 143 T CB -0.699 68.129 68.868 -0.066 0.000 0.864 143 T HN 0.174 nan 8.240 nan 0.000 0.444 144 L N 0.064 121.191 121.223 -0.159 0.000 2.093 144 L HA 0.021 4.357 4.340 -0.006 0.000 0.208 144 L C 2.469 179.255 176.870 -0.140 0.000 1.085 144 L CA 1.065 55.924 54.840 0.032 0.000 0.755 144 L CB -0.665 41.491 42.059 0.161 0.000 0.904 144 L HN 0.255 nan 8.230 nan 0.000 0.435 145 I N -0.194 119.961 120.570 -0.691 0.000 2.252 145 I HA -0.297 3.869 4.170 -0.006 0.000 0.245 145 I C 2.511 178.199 176.117 -0.715 0.000 1.102 145 I CA 1.307 62.024 61.300 -0.973 0.000 1.385 145 I CB -0.193 37.039 38.000 -1.280 0.000 1.064 145 I HN 0.203 nan 8.210 nan 0.000 0.414 146 L N -0.123 120.543 121.223 -0.927 0.000 2.046 146 L HA -0.277 4.059 4.340 -0.006 0.000 0.208 146 L C 2.782 179.416 176.870 -0.393 0.000 1.077 146 L CA 1.478 55.860 54.840 -0.763 0.000 0.747 146 L CB -0.696 40.854 42.059 -0.848 0.000 0.896 146 L HN 0.430 nan 8.230 nan 0.000 0.432 147 H N -1.306 117.535 119.070 -0.382 0.000 2.343 147 H HA -0.149 4.404 4.556 -0.006 0.000 0.303 147 H C 1.996 177.107 175.328 -0.361 0.000 1.068 147 H CA 1.858 57.686 56.048 -0.368 0.000 1.359 147 H CB 0.248 29.755 29.762 -0.426 0.000 1.402 147 H HN 0.267 nan 8.280 nan 0.000 0.515 148 Y N -0.090 120.131 120.300 -0.132 0.000 2.389 148 Y HA 0.054 4.600 4.550 -0.006 0.000 0.292 148 Y C 2.952 178.817 175.900 -0.057 0.000 1.117 148 Y CA 0.850 58.896 58.100 -0.091 0.000 1.195 148 Y CB 0.234 38.735 38.460 0.068 0.000 1.076 148 Y HN 0.100 nan 8.280 nan 0.000 0.548 149 S N -0.551 115.223 115.700 0.124 0.000 2.458 149 S HA 0.093 4.560 4.470 -0.006 0.000 0.223 149 S C 1.673 176.232 174.600 -0.069 0.000 1.019 149 S CA 0.828 59.086 58.200 0.098 0.000 0.937 149 S CB 0.082 63.400 63.200 0.196 0.000 0.788 149 S HN 0.290 nan 8.310 nan 0.000 0.511 150 I N 0.543 121.011 120.570 -0.170 0.000 3.136 150 I HA 0.031 4.197 4.170 -0.006 0.000 0.262 150 I C 2.185 178.188 176.117 -0.190 0.000 1.132 150 I CA 0.719 61.901 61.300 -0.197 0.000 1.450 150 I CB -0.100 37.745 38.000 -0.260 0.000 1.315 150 I HN 0.246 nan 8.210 nan 0.000 0.460 151 S N 0.115 115.676 115.700 -0.232 0.000 2.486 151 S HA 0.039 4.505 4.470 -0.006 0.000 0.220 151 S C 1.841 176.295 174.600 -0.243 0.000 1.011 151 S CA 0.136 58.207 58.200 -0.215 0.000 0.921 151 S CB -0.065 63.010 63.200 -0.208 0.000 0.785 151 S HN 0.184 nan 8.310 nan 0.000 0.517 152 M N 2.939 122.346 119.600 -0.321 0.000 2.156 152 M HA 0.219 4.695 4.480 -0.006 0.000 0.264 152 M C -1.160 175.036 176.300 -0.173 0.000 1.067 152 M CA 0.992 56.106 55.300 -0.311 0.000 1.131 152 M CB -1.183 31.175 32.600 -0.403 0.000 1.368 152 M HN 0.263 nan 8.290 nan 0.000 0.416 153 P HA 0.118 nan 4.420 nan 0.000 0.204 153 P C 0.305 177.546 177.300 -0.099 0.000 1.215 153 P CA 0.807 63.845 63.100 -0.104 0.000 0.908 153 P CB 0.239 31.875 31.700 -0.107 0.000 0.738 167 T N -1.142 113.427 114.554 0.025 0.000 2.932 167 T HA 0.179 4.525 4.350 -0.006 0.000 0.312 167 T C -1.430 173.278 174.700 0.013 0.000 1.071 167 T CA -0.503 61.608 62.100 0.018 0.000 1.128 167 T CB 0.167 69.055 68.868 0.034 0.000 0.984 167 T HN 0.530 nan 8.240 nan 0.000 0.549 168 P HA -0.144 nan 4.420 nan 0.000 0.217 168 P C 1.363 178.652 177.300 -0.019 0.000 1.148 168 P CA 1.151 64.223 63.100 -0.046 0.000 0.828 168 P CB 0.148 31.779 31.700 -0.114 0.000 0.783 169 K N 0.646 121.050 120.400 0.008 0.000 2.026 169 K HA -0.169 4.147 4.320 -0.006 0.000 0.208 169 K C 2.343 179.046 176.600 0.171 0.000 1.048 169 K CA 1.552 57.868 56.287 0.048 0.000 0.929 169 K CB -0.174 32.370 32.500 0.074 0.000 0.713 169 K HN 0.201 nan 8.250 nan 0.000 0.439 170 Q N -0.513 119.377 119.800 0.149 0.000 2.435 170 Q HA -0.045 4.292 4.340 -0.006 0.000 0.207 170 Q C 1.752 177.846 176.000 0.155 0.000 0.956 170 Q CA 0.269 56.172 55.803 0.168 0.000 0.917 170 Q CB 0.066 28.875 28.738 0.119 0.000 0.997 170 Q HN 0.137 nan 8.270 nan 0.000 0.497 171 R N 0.663 121.237 120.500 0.123 0.000 2.066 171 R HA -0.051 4.285 4.340 -0.006 0.000 0.232 171 R C 2.246 178.659 176.300 0.187 0.000 1.131 171 R CA 0.925 57.097 56.100 0.120 0.000 0.955 171 R CB -0.499 29.836 30.300 0.058 0.000 0.851 171 R HN 0.300 nan 8.270 nan 0.000 0.432 172 L N 1.085 122.422 121.223 0.189 0.000 2.056 172 L HA -0.114 4.223 4.340 -0.006 0.000 0.207 172 L C 2.227 179.366 176.870 0.448 0.000 1.078 172 L CA 1.302 56.301 54.840 0.266 0.000 0.749 172 L CB -0.579 41.574 42.059 0.156 0.000 0.901 172 L HN 0.070 nan 8.230 nan 0.000 0.433 173 L N -0.304 121.214 121.223 0.490 0.000 2.046 173 L HA -0.025 4.311 4.340 -0.006 0.000 0.208 173 L C 2.303 179.299 176.870 0.211 0.000 1.077 173 L CA 2.089 57.131 54.840 0.337 0.000 0.747 173 L CB -1.310 40.902 42.059 0.256 0.000 0.896 173 L HN 0.294 nan 8.230 nan 0.000 0.432 174 G N -1.470 107.453 108.800 0.205 0.000 2.422 174 G HA2 -0.360 3.597 3.960 -0.006 0.000 0.218 174 G HA3 -0.360 3.597 3.960 -0.006 0.000 0.218 174 G C 1.375 176.376 174.900 0.168 0.000 1.146 174 G CA 0.693 45.882 45.100 0.148 0.000 0.769 174 G HN 0.639 nan 8.290 nan 0.000 0.547 175 W N 1.015 122.358 121.300 0.070 0.000 2.381 175 W HA 0.071 4.728 4.660 -0.006 0.000 0.301 175 W C 2.286 178.840 176.519 0.059 0.000 1.205 175 W CA 1.038 58.420 57.345 0.062 0.000 1.285 175 W CB -0.063 29.438 29.460 0.070 0.000 1.133 175 W HN 0.154 nan 8.180 nan 0.000 0.521 176 I N 0.452 121.215 120.570 0.320 0.000 2.394 176 I HA -0.300 3.866 4.170 -0.006 0.000 0.251 176 I C 2.430 178.513 176.117 -0.056 0.000 1.136 176 I CA 1.416 62.799 61.300 0.139 0.000 1.425 176 I CB -0.672 37.526 38.000 0.329 0.000 1.079 176 I HN 0.044 nan 8.210 nan 0.000 0.425 177 Q N 1.832 121.616 119.800 -0.025 0.000 2.061 177 Q HA -0.240 4.096 4.340 -0.006 0.000 0.204 177 Q C 1.688 177.617 176.000 -0.118 0.000 0.984 177 Q CA 2.341 58.104 55.803 -0.067 0.000 0.846 177 Q CB -0.167 28.554 28.738 -0.030 0.000 0.902 177 Q HN 0.649 nan 8.270 nan 0.000 0.421 178 N N -0.993 117.612 118.700 -0.160 0.000 2.422 178 N HA -0.036 4.700 4.740 -0.006 0.000 0.181 178 N C 0.925 176.286 175.510 -0.249 0.000 1.080 178 N CA 0.415 53.358 53.050 -0.178 0.000 0.893 178 N CB 0.025 38.423 38.487 -0.149 0.000 0.973 178 N HN 0.079 nan 8.380 nan 0.000 0.456 179 K N 0.405 120.587 120.400 -0.364 0.000 2.155 179 K HA 0.139 4.455 4.320 -0.006 0.000 0.203 179 K C 0.174 176.633 176.600 -0.235 0.000 1.052 179 K CA 0.607 56.669 56.287 -0.375 0.000 0.948 179 K CB 0.141 32.303 32.500 -0.563 0.000 0.728 179 K HN 0.313 nan 8.250 nan 0.000 0.448 180 L N 2.139 123.240 121.223 -0.203 0.000 2.556 180 L HA 0.201 4.538 4.340 -0.006 0.000 0.243 180 L C -1.880 174.912 176.870 -0.131 0.000 1.331 180 L CA -1.168 53.565 54.840 -0.179 0.000 0.927 180 L CB 1.358 43.283 42.059 -0.223 0.000 1.219 180 L HN -0.140 nan 8.230 nan 0.000 0.490 181 P HA -0.161 nan 4.420 nan 0.000 0.225 181 P C 1.143 178.413 177.300 -0.049 0.000 1.156 181 P CA 0.894 63.950 63.100 -0.072 0.000 0.787 181 P CB 0.295 31.958 31.700 -0.061 0.000 0.802 182 Q N -0.155 119.629 119.800 -0.027 0.000 2.472 182 Q HA 0.039 4.375 4.340 -0.006 0.000 0.208 182 Q C 0.454 176.454 176.000 0.000 0.000 0.958 182 Q CA 0.534 56.341 55.803 0.007 0.000 0.932 182 Q CB -0.591 28.185 28.738 0.064 0.000 1.007 182 Q HN 0.307 nan 8.270 nan 0.000 0.508 183 L N 2.635 123.830 121.223 -0.046 0.000 2.334 183 L HA 0.452 4.788 4.340 -0.006 0.000 0.276 183 L C -2.279 174.522 176.870 -0.115 0.000 1.014 183 L CA -2.311 52.480 54.840 -0.082 0.000 0.815 183 L CB 2.015 43.985 42.059 -0.149 0.000 1.268 183 L HN -0.106 nan 8.230 nan 0.000 0.428 184 P HA 0.333 nan 4.420 nan 0.000 0.234 184 P C -0.718 176.481 177.300 -0.168 0.000 1.799 184 P CA -0.267 62.763 63.100 -0.117 0.000 1.118 184 P CB 0.082 31.729 31.700 -0.087 0.000 1.827 185 I N 1.824 122.277 120.570 -0.196 0.000 2.342 185 I HA 0.204 4.371 4.170 -0.006 0.000 0.291 185 I C 1.363 177.374 176.117 -0.177 0.000 1.010 185 I CA 0.574 61.720 61.300 -0.257 0.000 1.308 185 I CB 1.132 38.947 38.000 -0.308 0.000 1.400 185 I HN 0.146 nan 8.210 nan 0.000 0.488 186 T N 3.251 117.700 114.554 -0.175 0.000 3.057 186 T HA 0.185 4.531 4.350 -0.006 0.000 0.254 186 T C 0.395 175.028 174.700 -0.111 0.000 0.965 186 T CA -0.196 61.839 62.100 -0.109 0.000 0.978 186 T CB 0.101 68.929 68.868 -0.067 0.000 1.169 186 T HN 0.686 nan 8.240 nan 0.000 0.489 187 N N 0.087 118.710 118.700 -0.128 0.000 2.577 187 N HA 0.398 5.134 4.740 -0.006 0.000 0.285 187 N C -1.418 174.075 175.510 -0.028 0.000 1.309 187 N CA -0.722 52.306 53.050 -0.037 0.000 0.798 187 N CB 1.281 39.807 38.487 0.064 0.000 1.463 187 N HN -0.034 nan 8.380 nan 0.000 0.518 188 F N 0.248 120.384 119.950 0.309 0.000 2.942 188 F HA 0.279 4.802 4.527 -0.006 0.000 0.324 188 F C 1.087 177.060 175.800 0.287 0.000 1.265 188 F CA -0.267 57.939 58.000 0.343 0.000 1.255 188 F CB 0.027 39.111 39.000 0.140 0.000 1.048 188 F HN 0.656 nan 8.300 nan 0.000 0.512 189 S N -1.343 114.644 115.700 0.479 0.000 5.058 189 S HA 0.179 4.646 4.470 -0.006 0.000 0.145 189 S C 1.567 176.324 174.600 0.263 0.000 1.005 189 S CA -0.492 57.892 58.200 0.308 0.000 1.316 189 S CB 0.496 63.797 63.200 0.168 0.000 2.001 189 S HN 0.162 nan 8.310 nan 0.000 0.729 190 R N 1.557 122.135 120.500 0.130 0.000 2.115 190 R HA 0.074 4.410 4.340 -0.006 0.000 0.230 190 R C 0.829 177.124 176.300 -0.008 0.000 1.111 190 R CA 1.511 57.642 56.100 0.052 0.000 0.976 190 R CB -0.461 29.843 30.300 0.007 0.000 0.870 190 R HN 0.486 nan 8.270 nan 0.000 0.445 191 D N -0.952 119.382 120.400 -0.110 0.000 2.384 191 D HA -0.151 4.485 4.640 -0.006 0.000 0.222 191 D C 0.626 176.584 176.300 -0.570 0.000 0.976 191 D CA 0.933 54.685 54.000 -0.413 0.000 0.915 191 D CB -0.030 40.377 40.800 -0.655 0.000 0.896 191 D HN 0.372 nan 8.370 nan 0.000 0.523 192 W N -0.070 121.236 121.300 0.011 0.000 2.714 192 W HA 0.268 4.924 4.660 -0.006 0.000 0.353 192 W C 1.954 178.502 176.519 0.049 0.000 0.999 192 W CA -0.447 56.919 57.345 0.035 0.000 1.629 192 W CB 0.061 29.554 29.460 0.056 0.000 1.106 192 W HN -0.140 nan 8.180 nan 0.000 0.545 193 Q N 0.656 120.568 119.800 0.186 0.000 2.167 193 Q HA -0.146 4.191 4.340 -0.006 0.000 0.202 193 Q C 2.275 178.343 176.000 0.113 0.000 0.970 193 Q CA 1.964 57.846 55.803 0.131 0.000 0.855 193 Q CB -0.132 28.652 28.738 0.078 0.000 0.911 193 Q HN 0.297 nan 8.270 nan 0.000 0.438 194 S N -1.273 114.491 115.700 0.106 0.000 2.428 194 S HA 0.016 4.482 4.470 -0.006 0.000 0.230 194 S C 1.635 176.337 174.600 0.171 0.000 1.014 194 S CA 0.854 59.124 58.200 0.117 0.000 0.957 194 S CB 0.114 63.377 63.200 0.106 0.000 0.784 194 S HN 0.533 nan 8.310 nan 0.000 0.499 195 G N 1.589 110.517 108.800 0.213 0.000 2.195 195 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.246 195 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.246 195 G C 1.095 176.237 174.900 0.404 0.000 0.984 195 G CA 0.298 45.568 45.100 0.284 0.000 0.633 195 G HN 0.416 nan 8.290 nan 0.000 0.525 196 R N 0.568 121.278 120.500 0.350 0.000 2.081 196 R HA 0.119 4.455 4.340 -0.006 0.000 0.235 196 R C 2.989 179.381 176.300 0.153 0.000 1.131 196 R CA 1.857 58.180 56.100 0.372 0.000 0.960 196 R CB -0.784 29.701 30.300 0.310 0.000 0.856 196 R HN 0.722 nan 8.270 nan 0.000 0.436 197 A N 0.975 123.816 122.820 0.034 0.000 1.969 197 A HA -0.089 4.227 4.320 -0.006 0.000 0.218 197 A C 2.220 179.842 177.584 0.064 0.000 1.169 197 A CA 0.922 52.860 52.037 -0.166 0.000 0.635 197 A CB -0.304 18.392 19.000 -0.506 0.000 0.810 197 A HN 0.095 nan 8.150 nan 0.000 0.445 198 L N -0.236 121.170 121.223 0.305 0.000 2.017 198 L HA -0.054 4.282 4.340 -0.006 0.000 0.208 198 L C 2.781 179.778 176.870 0.211 0.000 1.073 198 L CA 1.900 56.937 54.840 0.328 0.000 0.745 198 L CB -0.966 41.319 42.059 0.377 0.000 0.894 198 L HN 0.391 nan 8.230 nan 0.000 0.432 199 G N -1.190 107.752 108.800 0.236 0.000 2.422 199 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.218 199 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.218 199 G C 1.708 176.411 174.900 -0.329 0.000 1.146 199 G CA 0.839 45.996 45.100 0.094 0.000 0.769 199 G HN 0.493 nan 8.290 nan 0.000 0.547 200 A N 0.352 122.730 122.820 -0.738 0.000 1.898 200 A HA 0.129 4.445 4.320 -0.006 0.000 0.216 200 A C 2.369 179.582 177.584 -0.617 0.000 1.181 200 A CA 1.244 52.428 52.037 -1.422 0.000 0.620 200 A CB -0.427 17.471 19.000 -1.837 0.000 0.819 200 A HN 0.356 nan 8.150 nan 0.000 0.442 201 L N -0.272 120.778 121.223 -0.288 0.000 2.056 201 L HA -0.132 4.204 4.340 -0.006 0.000 0.207 201 L C 2.490 179.395 176.870 0.059 0.000 1.078 201 L CA 1.351 56.129 54.840 -0.104 0.000 0.749 201 L CB -0.246 41.758 42.059 -0.091 0.000 0.901 201 L HN 0.273 nan 8.230 nan 0.000 0.433 202 V N -0.202 119.802 119.914 0.150 0.000 2.343 202 V HA -0.316 3.800 4.120 -0.006 0.000 0.247 202 V C 2.028 178.222 176.094 0.166 0.000 1.051 202 V CA 2.197 64.669 62.300 0.288 0.000 1.036 202 V CB -0.476 31.548 31.823 0.335 0.000 0.654 202 V HN 0.505 nan 8.190 nan 0.000 0.451 203 D N -0.865 119.566 120.400 0.051 0.000 2.224 203 D HA -0.129 4.508 4.640 -0.006 0.000 0.205 203 D C 2.334 178.650 176.300 0.027 0.000 0.965 203 D CA 1.146 55.174 54.000 0.048 0.000 0.852 203 D CB 0.004 40.833 40.800 0.048 0.000 0.947 203 D HN 0.312 nan 8.370 nan 0.000 0.494 204 S N -1.333 114.349 115.700 -0.031 0.000 2.383 204 S HA -0.144 4.322 4.470 -0.006 0.000 0.227 204 S C 2.051 176.670 174.600 0.032 0.000 1.026 204 S CA 1.256 59.437 58.200 -0.031 0.000 0.981 204 S CB -0.546 62.591 63.200 -0.105 0.000 0.818 204 S HN 0.494 nan 8.310 nan 0.000 0.472 205 C N 1.166 120.529 119.300 0.106 0.000 2.450 205 C HA 0.535 4.991 4.460 -0.006 0.000 0.279 205 C C 1.341 176.403 174.990 0.120 0.000 1.335 205 C CA 0.122 59.235 59.018 0.159 0.000 1.749 205 C CB -1.144 26.757 27.740 0.269 0.000 1.963 205 C HN 0.672 nan 8.230 nan 0.000 0.501 206 A N 0.330 123.215 122.820 0.108 0.000 2.768 206 A HA 0.549 4.865 4.320 -0.006 0.000 0.298 206 A C -3.048 174.580 177.584 0.074 0.000 1.159 206 A CA -0.716 51.372 52.037 0.086 0.000 0.783 206 A CB 0.260 19.318 19.000 0.097 0.000 1.333 206 A HN 0.133 nan 8.150 nan 0.000 0.412 207 P HA 0.336 nan 4.420 nan 0.000 0.260 207 P C 1.150 178.479 177.300 0.048 0.000 1.207 207 P CA 1.911 65.045 63.100 0.057 0.000 0.780 207 P CB 0.743 32.469 31.700 0.044 0.000 0.789 208 G N 2.310 111.147 108.800 0.063 0.000 2.813 208 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.194 208 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.194 208 G C 0.807 175.747 174.900 0.068 0.000 1.010 208 G CA -0.246 44.883 45.100 0.047 0.000 0.771 208 G HN 0.419 nan 8.290 nan 0.000 0.485 209 L N 0.141 121.423 121.223 0.097 0.000 2.072 209 L HA 0.155 4.492 4.340 -0.006 0.000 0.205 209 L C 1.037 178.032 176.870 0.207 0.000 1.079 209 L CA 1.334 56.263 54.840 0.148 0.000 0.752 209 L CB 0.018 42.189 42.059 0.187 0.000 0.906 209 L HN 0.377 nan 8.230 nan 0.000 0.436 210 C N -0.048 119.371 119.300 0.198 0.000 3.414 210 C HA 0.254 4.710 4.460 -0.006 0.000 0.208 210 C C -1.083 174.007 174.990 0.167 0.000 1.422 210 C CA -0.950 58.203 59.018 0.224 0.000 1.437 210 C CB 0.193 28.061 27.740 0.214 0.000 1.850 210 C HN 0.222 nan 8.230 nan 0.000 0.481 211 P HA -0.084 nan 4.420 nan 0.000 0.219 211 P C 0.572 177.850 177.300 -0.037 0.000 1.150 211 P CA 1.694 64.846 63.100 0.087 0.000 0.814 211 P CB 0.156 31.891 31.700 0.059 0.000 0.787 212 D N -0.734 119.622 120.400 -0.075 0.000 2.587 212 D HA -0.052 4.584 4.640 -0.006 0.000 0.233 212 D C 1.640 177.564 176.300 -0.627 0.000 1.213 212 D CA -0.784 53.082 54.000 -0.223 0.000 0.827 212 D CB -1.345 39.457 40.800 0.003 0.000 1.006 212 D HN 0.364 nan 8.370 nan 0.000 0.490 213 W N 0.517 121.288 121.300 -0.882 0.000 2.374 213 W HA -0.125 4.532 4.660 -0.006 0.000 0.288 213 W C 0.850 176.904 176.519 -0.775 0.000 1.218 213 W CA 0.615 57.051 57.345 -1.514 0.000 1.245 213 W CB -0.718 28.135 29.460 -1.011 0.000 1.126 213 W HN -0.029 nan 8.180 nan 0.000 0.545 214 D N 1.644 121.218 120.400 -1.376 0.000 2.117 214 D HA -0.164 4.472 4.640 -0.006 0.000 0.197 214 D C 1.682 177.706 176.300 -0.460 0.000 0.987 214 D CA 2.401 55.696 54.000 -1.176 0.000 0.829 214 D CB -0.165 39.907 40.800 -1.213 0.000 0.961 214 D HN 0.223 nan 8.370 nan 0.000 0.460 215 S N -0.595 114.908 115.700 -0.328 0.000 2.602 215 S HA 0.117 4.583 4.470 -0.006 0.000 0.246 215 S C 0.089 174.782 174.600 0.155 0.000 1.009 215 S CA -0.912 57.239 58.200 -0.080 0.000 1.052 215 S CB -0.482 62.675 63.200 -0.071 0.000 0.778 215 S HN 0.096 nan 8.310 nan 0.000 0.455 216 W N 2.224 123.521 121.300 -0.005 0.000 2.251 216 W HA 0.423 5.079 4.660 -0.006 0.000 0.329 216 W C 0.280 176.819 176.519 0.035 0.000 1.234 216 W CA -1.576 55.795 57.345 0.043 0.000 1.228 216 W CB 0.139 29.662 29.460 0.105 0.000 1.135 216 W HN 0.179 nan 8.180 nan 0.000 0.576 217 D N 1.781 122.316 120.400 0.224 0.000 2.342 217 D HA 0.225 4.862 4.640 -0.006 0.000 0.260 217 D C 1.058 177.429 176.300 0.118 0.000 1.278 217 D CA 0.198 54.269 54.000 0.119 0.000 0.910 217 D CB 1.013 41.846 40.800 0.055 0.000 1.079 217 D HN 0.379 nan 8.370 nan 0.000 0.496 218 A N 2.954 125.843 122.820 0.114 0.000 2.121 218 A HA -0.119 4.197 4.320 -0.006 0.000 0.218 218 A C 1.849 179.474 177.584 0.067 0.000 1.154 218 A CA 1.346 53.445 52.037 0.104 0.000 0.679 218 A CB -0.269 18.782 19.000 0.085 0.000 0.795 218 A HN 0.539 nan 8.150 nan 0.000 0.458 219 S N -1.112 114.618 115.700 0.049 0.000 2.631 219 S HA 0.180 4.646 4.470 -0.006 0.000 0.217 219 S C 0.514 175.127 174.600 0.022 0.000 0.958 219 S CA -0.121 58.097 58.200 0.031 0.000 0.920 219 S CB -0.093 63.121 63.200 0.023 0.000 0.776 219 S HN 0.459 nan 8.310 nan 0.000 0.517 220 K N 2.187 122.601 120.400 0.022 0.000 2.682 220 K HA 0.274 4.590 4.320 -0.006 0.000 0.189 220 K C -2.290 174.311 176.600 0.002 0.000 1.062 220 K CA -1.963 54.323 56.287 -0.002 0.000 0.997 220 K CB 1.468 33.949 32.500 -0.030 0.000 1.405 220 K HN 0.151 nan 8.250 nan 0.000 0.588 221 P HA -0.127 nan 4.420 nan 0.000 0.215 221 P C 1.389 178.705 177.300 0.026 0.000 1.157 221 P CA 0.910 64.036 63.100 0.043 0.000 0.859 221 P CB 0.234 31.962 31.700 0.047 0.000 0.786 222 V N 0.336 120.254 119.914 0.007 0.000 2.427 222 V HA -0.174 3.942 4.120 -0.006 0.000 0.248 222 V C 2.597 178.674 176.094 -0.029 0.000 1.051 222 V CA 2.476 64.775 62.300 -0.002 0.000 1.048 222 V CB -2.154 29.667 31.823 -0.003 0.000 0.666 222 V HN 0.166 nan 8.190 nan 0.000 0.456 223 T N 0.543 115.062 114.554 -0.058 0.000 2.746 223 T HA -0.154 4.192 4.350 -0.006 0.000 0.267 223 T C 1.868 176.450 174.700 -0.197 0.000 1.039 223 T CA 1.649 63.681 62.100 -0.113 0.000 1.142 223 T CB -0.370 68.421 68.868 -0.127 0.000 0.866 223 T HN 0.447 nan 8.240 nan 0.000 0.444 224 N N 1.607 120.182 118.700 -0.209 0.000 2.106 224 N HA 0.007 4.743 4.740 -0.006 0.000 0.188 224 N C 2.201 177.672 175.510 -0.064 0.000 1.029 224 N CA 1.371 54.233 53.050 -0.314 0.000 0.848 224 N CB -0.670 37.794 38.487 -0.040 0.000 1.007 224 N HN 0.423 nan 8.380 nan 0.000 0.423 225 A N 1.328 124.173 122.820 0.042 0.000 1.902 225 A HA -0.138 4.178 4.320 -0.006 0.000 0.217 225 A C 2.294 179.922 177.584 0.073 0.000 1.181 225 A CA 1.484 53.583 52.037 0.102 0.000 0.623 225 A CB -0.539 18.508 19.000 0.078 0.000 0.818 225 A HN 0.260 nan 8.150 nan 0.000 0.443 226 R N -0.460 120.049 120.500 0.016 0.000 2.096 226 R HA -0.190 4.146 4.340 -0.006 0.000 0.235 226 R C 2.139 178.462 176.300 0.038 0.000 1.127 226 R CA 1.840 57.950 56.100 0.016 0.000 0.968 226 R CB -0.201 30.092 30.300 -0.010 0.000 0.861 226 R HN 0.542 nan 8.270 nan 0.000 0.440 227 E N 0.299 120.499 120.200 -0.000 0.000 2.047 227 E HA -0.113 4.233 4.350 -0.006 0.000 0.191 227 E C 1.681 178.398 176.600 0.195 0.000 0.987 227 E CA 1.779 58.203 56.400 0.040 0.000 0.799 227 E CB -0.276 29.348 29.700 -0.127 0.000 0.752 227 E HN 0.406 nan 8.360 nan 0.000 0.449 228 A N 0.401 123.388 122.820 0.277 0.000 1.877 228 A HA -0.144 4.172 4.320 -0.006 0.000 0.216 228 A C 2.335 180.119 177.584 0.333 0.000 1.186 228 A CA 1.898 54.171 52.037 0.394 0.000 0.620 228 A CB -0.548 18.730 19.000 0.463 0.000 0.822 228 A HN 0.374 nan 8.150 nan 0.000 0.443 229 M N -1.353 118.410 119.600 0.273 0.000 2.394 229 M HA -0.117 4.359 4.480 -0.006 0.000 0.264 229 M C 2.326 178.738 176.300 0.187 0.000 1.073 229 M CA 1.516 56.977 55.300 0.270 0.000 1.111 229 M CB -0.130 32.568 32.600 0.163 0.000 1.401 229 M HN 0.595 nan 8.290 nan 0.000 0.448 230 Q N 0.658 120.546 119.800 0.147 0.000 2.046 230 Q HA -0.163 4.173 4.340 -0.006 0.000 0.200 230 Q C 2.052 178.120 176.000 0.113 0.000 0.975 230 Q CA 1.629 57.491 55.803 0.100 0.000 0.836 230 Q CB 0.000 28.792 28.738 0.090 0.000 0.896 230 Q HN 0.378 nan 8.270 nan 0.000 0.428 231 Q N -0.423 119.499 119.800 0.203 0.000 2.119 231 Q HA -0.070 4.266 4.340 -0.006 0.000 0.201 231 Q C 2.016 178.158 176.000 0.237 0.000 0.972 231 Q CA 1.438 57.415 55.803 0.290 0.000 0.847 231 Q CB -0.405 28.538 28.738 0.341 0.000 0.903 231 Q HN 0.516 nan 8.270 nan 0.000 0.433 232 A N 1.149 124.092 122.820 0.204 0.000 1.969 232 A HA -0.189 4.127 4.320 -0.006 0.000 0.218 232 A C 1.863 179.455 177.584 0.014 0.000 1.169 232 A CA 1.775 53.885 52.037 0.120 0.000 0.635 232 A CB -0.358 18.748 19.000 0.176 0.000 0.810 232 A HN 0.285 nan 8.150 nan 0.000 0.445 233 D N -0.246 120.167 120.400 0.022 0.000 2.137 233 D HA -0.100 4.537 4.640 -0.006 0.000 0.202 233 D C 1.210 177.417 176.300 -0.154 0.000 0.970 233 D CA 1.264 55.236 54.000 -0.048 0.000 0.837 233 D CB -0.148 40.642 40.800 -0.017 0.000 0.981 233 D HN 0.317 nan 8.370 nan 0.000 0.475 234 D N -1.026 119.222 120.400 -0.253 0.000 2.123 234 D HA -0.074 4.562 4.640 -0.006 0.000 0.200 234 D C 1.213 177.048 176.300 -0.776 0.000 0.976 234 D CA 0.825 54.436 54.000 -0.649 0.000 0.831 234 D CB -0.250 39.994 40.800 -0.926 0.000 0.974 234 D HN 0.469 nan 8.370 nan 0.000 0.469 235 W N -0.347 120.965 121.300 0.021 0.000 2.714 235 W HA 0.370 5.027 4.660 -0.006 0.000 0.353 235 W C 1.439 177.960 176.519 0.003 0.000 0.999 235 W CA -0.259 57.097 57.345 0.019 0.000 1.629 235 W CB 0.544 30.027 29.460 0.038 0.000 1.106 235 W HN -0.179 nan 8.180 nan 0.000 0.545 236 L N -0.158 121.135 121.223 0.117 0.000 2.878 236 L HA 0.419 4.756 4.340 -0.006 0.000 0.253 236 L C 1.596 178.428 176.870 -0.063 0.000 1.135 236 L CA 0.526 55.382 54.840 0.026 0.000 0.943 236 L CB 0.318 42.364 42.059 -0.022 0.000 1.307 236 L HN 0.054 nan 8.230 nan 0.000 0.545 237 G N 1.888 110.640 108.800 -0.079 0.000 2.198 237 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.257 237 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.257 237 G C 0.001 174.814 174.900 -0.144 0.000 1.042 237 G CA -0.024 45.012 45.100 -0.106 0.000 0.791 237 G HN 0.293 nan 8.290 nan 0.000 0.502 238 I N 2.354 122.818 120.570 -0.176 0.000 2.307 238 I HA 0.285 4.451 4.170 -0.006 0.000 0.287 238 I C -1.631 174.450 176.117 -0.060 0.000 1.054 238 I CA -2.357 58.804 61.300 -0.230 0.000 1.218 238 I CB 1.374 39.059 38.000 -0.526 0.000 1.398 238 I HN -0.054 nan 8.210 nan 0.000 0.475 239 P HA 0.075 nan 4.420 nan 0.000 0.275 239 P C -1.001 176.424 177.300 0.208 0.000 1.228 239 P CA -0.450 62.679 63.100 0.049 0.000 0.786 239 P CB 0.630 32.323 31.700 -0.011 0.000 0.927 240 Q N 1.198 121.100 119.800 0.169 0.000 2.815 240 Q HA 0.086 4.423 4.340 -0.006 0.000 0.235 240 Q C 1.323 177.403 176.000 0.134 0.000 1.354 240 Q CA -0.365 55.532 55.803 0.157 0.000 0.953 240 Q CB -0.167 28.598 28.738 0.045 0.000 1.613 240 Q HN 0.313 nan 8.270 nan 0.000 0.572 241 V N -0.272 119.790 119.914 0.247 0.000 2.759 241 V HA 0.007 4.123 4.120 -0.006 0.000 0.256 241 V C 0.872 177.067 176.094 0.168 0.000 1.080 241 V CA 0.978 63.419 62.300 0.235 0.000 1.101 241 V CB -0.276 31.757 31.823 0.350 0.000 0.698 241 V HN 0.527 nan 8.190 nan 0.000 0.477 242 I N 1.389 121.995 120.570 0.060 0.000 2.569 242 I HA 0.541 4.708 4.170 -0.006 0.000 0.296 242 I C 0.316 176.356 176.117 -0.129 0.000 1.028 242 I CA -0.379 60.895 61.300 -0.043 0.000 1.082 242 I CB 2.220 40.173 38.000 -0.078 0.000 1.264 242 I HN 0.311 nan 8.210 nan 0.000 0.429 243 T N 3.233 117.747 114.554 -0.065 0.000 2.922 243 T HA 0.430 4.776 4.350 -0.006 0.000 0.285 243 T C -2.043 172.617 174.700 -0.065 0.000 1.005 243 T CA -1.674 60.392 62.100 -0.057 0.000 1.061 243 T CB 1.402 70.259 68.868 -0.018 0.000 1.007 243 T HN 0.334 nan 8.240 nan 0.000 0.502 244 P HA -0.144 nan 4.420 nan 0.000 0.216 244 P C 1.166 178.461 177.300 -0.009 0.000 1.154 244 P CA 1.248 64.331 63.100 -0.027 0.000 0.865 244 P CB 0.052 31.745 31.700 -0.011 0.000 0.789 245 E N -0.673 119.525 120.200 -0.004 0.000 2.204 245 E HA -0.152 4.194 4.350 -0.006 0.000 0.194 245 E C 1.906 178.514 176.600 0.014 0.000 0.989 245 E CA 1.022 57.426 56.400 0.007 0.000 0.824 245 E CB -0.540 29.165 29.700 0.008 0.000 0.756 245 E HN 0.445 nan 8.360 nan 0.000 0.477 246 E N 0.085 120.289 120.200 0.007 0.000 2.076 246 E HA -0.021 4.325 4.350 -0.006 0.000 0.190 246 E C 2.026 178.638 176.600 0.019 0.000 0.979 246 E CA 0.396 56.806 56.400 0.017 0.000 0.807 246 E CB 0.003 29.709 29.700 0.010 0.000 0.761 246 E HN 0.211 nan 8.360 nan 0.000 0.454 247 I N 1.075 121.646 120.570 0.001 0.000 2.394 247 I HA -0.179 3.987 4.170 -0.006 0.000 0.251 247 I C 2.097 178.254 176.117 0.066 0.000 1.136 247 I CA 0.760 62.072 61.300 0.019 0.000 1.425 247 I CB 0.281 38.265 38.000 -0.027 0.000 1.079 247 I HN 0.025 nan 8.210 nan 0.000 0.425 248 V N -2.691 117.256 119.914 0.056 0.000 3.406 248 V HA 0.030 4.146 4.120 -0.006 0.000 0.263 248 V C 1.020 177.141 176.094 0.045 0.000 1.172 248 V CA 0.043 62.383 62.300 0.066 0.000 1.140 248 V CB -0.826 31.032 31.823 0.058 0.000 0.784 248 V HN 0.254 nan 8.190 nan 0.000 0.467 249 D N 2.270 122.691 120.400 0.034 0.000 2.533 249 D HA 0.028 4.664 4.640 -0.006 0.000 0.236 249 D C -1.506 174.790 176.300 -0.006 0.000 1.137 249 D CA -0.842 53.170 54.000 0.021 0.000 0.867 249 D CB 1.857 42.679 40.800 0.036 0.000 1.170 249 D HN 0.191 nan 8.370 nan 0.000 0.474 250 P HA -0.063 nan 4.420 nan 0.000 0.223 250 P C 0.140 177.345 177.300 -0.159 0.000 1.144 250 P CA 0.810 63.867 63.100 -0.072 0.000 0.783 250 P CB 0.276 31.933 31.700 -0.072 0.000 0.771 251 N N -1.271 117.305 118.700 -0.207 0.000 2.338 251 N HA 0.080 4.816 4.740 -0.006 0.000 0.251 251 N C -0.505 174.855 175.510 -0.250 0.000 1.199 251 N CA -0.192 52.589 53.050 -0.448 0.000 0.879 251 N CB 0.539 38.479 38.487 -0.911 0.000 1.159 251 N HN -0.008 nan 8.380 nan 0.000 0.514 252 V N 2.430 122.295 119.914 -0.081 0.000 2.637 252 V HA 0.022 4.138 4.120 -0.006 0.000 0.296 252 V C 0.007 176.106 176.094 0.008 0.000 1.046 252 V CA -0.439 61.869 62.300 0.013 0.000 1.066 252 V CB 0.603 32.452 31.823 0.043 0.000 0.968 252 V HN 0.317 nan 8.190 nan 0.000 0.483 253 D N 4.507 124.933 120.400 0.042 0.000 2.313 253 D HA 0.098 4.734 4.640 -0.006 0.000 0.247 253 D C 0.583 176.919 176.300 0.060 0.000 1.094 253 D CA -0.432 53.585 54.000 0.028 0.000 0.925 253 D CB 1.419 42.207 40.800 -0.020 0.000 1.188 253 D HN 0.636 nan 8.370 nan 0.000 0.430 254 E N 0.034 120.298 120.200 0.106 0.000 2.153 254 E HA -0.187 4.159 4.350 -0.006 0.000 0.194 254 E C 1.666 178.295 176.600 0.049 0.000 0.988 254 E CA 0.888 57.383 56.400 0.158 0.000 0.811 254 E CB -0.051 29.781 29.700 0.220 0.000 0.746 254 E HN 0.565 nan 8.360 nan 0.000 0.466 255 H N -0.474 118.449 119.070 -0.245 0.000 2.389 255 H HA -0.022 4.530 4.556 -0.006 0.000 0.299 255 H C 2.360 177.614 175.328 -0.123 0.000 1.081 255 H CA 1.000 56.753 56.048 -0.491 0.000 1.345 255 H CB 0.283 29.489 29.762 -0.927 0.000 1.393 255 H HN 0.062 nan 8.280 nan 0.000 0.520 256 S N 0.333 116.074 115.700 0.069 0.000 2.355 256 S HA -0.107 4.359 4.470 -0.006 0.000 0.222 256 S C 2.510 177.196 174.600 0.143 0.000 1.031 256 S CA 0.968 59.247 58.200 0.131 0.000 0.993 256 S CB -0.241 62.984 63.200 0.042 0.000 0.859 256 S HN 0.117 nan 8.310 nan 0.000 0.453 257 V N 2.088 122.054 119.914 0.087 0.000 2.358 257 V HA -0.168 3.948 4.120 -0.006 0.000 0.246 257 V C 2.258 178.377 176.094 0.042 0.000 1.047 257 V CA 1.574 63.913 62.300 0.065 0.000 1.035 257 V CB -0.659 31.187 31.823 0.038 0.000 0.658 257 V HN 0.456 nan 8.190 nan 0.000 0.452 258 M N -0.139 119.425 119.600 -0.061 0.000 2.108 258 M HA -0.192 4.284 4.480 -0.006 0.000 0.261 258 M C 2.296 178.594 176.300 -0.004 0.000 1.066 258 M CA 2.185 57.357 55.300 -0.213 0.000 1.107 258 M CB -0.720 31.689 32.600 -0.318 0.000 1.356 258 M HN 0.435 nan 8.290 nan 0.000 0.406 259 T N -0.547 114.094 114.554 0.145 0.000 2.684 259 T HA -0.228 4.118 4.350 -0.006 0.000 0.267 259 T C 1.500 176.318 174.700 0.198 0.000 1.036 259 T CA 1.575 63.765 62.100 0.150 0.000 1.148 259 T CB -0.553 68.449 68.868 0.222 0.000 0.863 259 T HN 0.408 nan 8.240 nan 0.000 0.436 260 Y N 1.720 122.088 120.300 0.114 0.000 2.163 260 Y HA 0.040 4.587 4.550 -0.006 0.000 0.288 260 Y C 1.982 178.000 175.900 0.196 0.000 1.136 260 Y CA 0.993 59.181 58.100 0.148 0.000 1.147 260 Y CB -0.509 38.023 38.460 0.120 0.000 0.987 260 Y HN 0.107 nan 8.280 nan 0.000 0.509 261 L N 0.044 121.291 121.223 0.040 0.000 2.291 261 L HA -0.141 4.195 4.340 -0.006 0.000 0.214 261 L C 2.449 179.346 176.870 0.045 0.000 1.120 261 L CA 1.216 56.038 54.840 -0.030 0.000 0.799 261 L CB -0.776 41.204 42.059 -0.131 0.000 0.925 261 L HN 0.335 nan 8.230 nan 0.000 0.446 262 S N -0.911 114.784 115.700 -0.009 0.000 2.547 262 S HA -0.182 4.285 4.470 -0.006 0.000 0.235 262 S C 1.645 176.200 174.600 -0.075 0.000 0.980 262 S CA 0.651 58.813 58.200 -0.063 0.000 0.941 262 S CB -0.233 62.928 63.200 -0.064 0.000 0.763 262 S HN 0.548 nan 8.310 nan 0.000 0.532 263 Q N -0.692 119.077 119.800 -0.051 0.000 2.424 263 Q HA 0.214 4.551 4.340 -0.006 0.000 0.204 263 Q C 0.952 176.820 176.000 -0.219 0.000 0.933 263 Q CA 0.457 56.175 55.803 -0.142 0.000 0.929 263 Q CB -0.197 28.411 28.738 -0.218 0.000 1.037 263 Q HN 0.611 nan 8.270 nan 0.000 0.511 264 F N 0.892 120.682 119.950 -0.267 0.000 2.234 264 F HA 0.002 4.525 4.527 -0.006 0.000 0.296 264 F C -0.668 174.950 175.800 -0.304 0.000 1.089 264 F CA 0.320 58.207 58.000 -0.187 0.000 1.343 264 F CB -1.090 37.896 39.000 -0.022 0.000 1.040 264 F HN 0.065 nan 8.300 nan 0.000 0.498 265 P HA -0.172 nan 4.420 nan 0.000 0.222 265 P C 0.875 178.040 177.300 -0.225 0.000 1.147 265 P CA 1.432 64.049 63.100 -0.805 0.000 0.790 265 P CB -0.092 30.940 31.700 -1.114 0.000 0.780 266 K N -1.699 118.597 120.400 -0.173 0.000 2.414 266 K HA 0.378 4.694 4.320 -0.006 0.000 0.204 266 K C 0.360 176.921 176.600 -0.065 0.000 1.026 266 K CA -0.295 55.939 56.287 -0.089 0.000 1.108 266 K CB 0.001 32.446 32.500 -0.092 0.000 0.855 266 K HN -0.118 nan 8.250 nan 0.000 0.517 267 A N 1.812 124.591 122.820 -0.069 0.000 2.407 267 A HA 0.364 4.680 4.320 -0.006 0.000 0.248 267 A C -0.322 177.256 177.584 -0.010 0.000 1.082 267 A CA -0.060 51.930 52.037 -0.078 0.000 0.785 267 A CB 0.407 19.320 19.000 -0.144 0.000 1.020 267 A HN 0.175 nan 8.150 nan 0.000 0.489 268 K N 1.821 122.215 120.400 -0.010 0.000 2.345 268 K HA 0.322 4.638 4.320 -0.006 0.000 0.255 268 K C -1.004 175.624 176.600 0.047 0.000 0.934 268 K CA -0.484 55.817 56.287 0.023 0.000 0.801 268 K CB 1.887 34.397 32.500 0.016 0.000 1.137 268 K HN 0.724 nan 8.250 nan 0.000 0.424 269 L N 3.527 124.791 121.223 0.068 0.000 2.410 269 L HA 0.101 4.438 4.340 -0.006 0.000 0.273 269 L C 0.269 177.206 176.870 0.111 0.000 1.144 269 L CA 0.308 55.207 54.840 0.098 0.000 0.863 269 L CB 0.342 42.450 42.059 0.081 0.000 1.140 269 L HN 0.373 nan 8.230 nan 0.000 0.463 270 K N 5.828 126.338 120.400 0.183 0.000 2.185 270 K HA 0.196 4.512 4.320 -0.006 0.000 0.271 270 K C -1.559 175.147 176.600 0.178 0.000 1.013 270 K CA -1.482 54.936 56.287 0.218 0.000 0.943 270 K CB 0.896 33.610 32.500 0.356 0.000 0.998 270 K HN 0.425 nan 8.250 nan 0.000 0.468 271 P HA -0.155 nan 4.420 nan 0.000 0.216 271 P C 0.831 178.138 177.300 0.012 0.000 1.153 271 P CA 1.084 64.224 63.100 0.067 0.000 0.858 271 P CB 0.181 31.924 31.700 0.070 0.000 0.789 272 G N -1.185 107.647 108.800 0.055 0.000 3.262 272 G HA2 0.303 4.259 3.960 -0.006 0.000 0.228 272 G HA3 0.303 4.259 3.960 -0.006 0.000 0.228 272 G C 0.367 174.848 174.900 -0.699 0.000 1.197 272 G CA 0.097 45.126 45.100 -0.118 0.000 0.819 272 G HN 0.416 nan 8.290 nan 0.000 0.531 273 A N 1.510 123.849 122.820 -0.803 0.000 2.511 273 A HA 0.507 4.823 4.320 -0.006 0.000 0.242 273 A C -1.949 175.164 177.584 -0.784 0.000 1.069 273 A CA -0.876 50.377 52.037 -1.306 0.000 0.763 273 A CB 0.308 18.947 19.000 -0.602 0.000 1.001 273 A HN 0.156 nan 8.150 nan 0.000 0.498 274 P HA 0.283 nan 4.420 nan 0.000 0.266 274 P C -1.141 176.038 177.300 -0.201 0.000 1.586 274 P CA -0.253 62.640 63.100 -0.344 0.000 1.088 274 P CB 0.321 31.885 31.700 -0.227 0.000 1.584 275 L N 4.754 125.887 121.223 -0.150 0.000 2.255 275 L HA 0.399 4.735 4.340 -0.006 0.000 0.289 275 L C 1.199 178.048 176.870 -0.035 0.000 1.046 275 L CA -0.205 54.592 54.840 -0.071 0.000 0.816 275 L CB 0.251 42.275 42.059 -0.059 0.000 1.197 275 L HN 0.426 nan 8.230 nan 0.000 0.427 276 R N 4.207 124.704 120.500 -0.004 0.000 2.778 276 R HA 0.722 5.058 4.340 -0.006 0.000 0.277 276 R C -2.263 174.049 176.300 0.019 0.000 0.977 276 R CA -1.478 54.627 56.100 0.008 0.000 0.950 276 R CB 1.310 31.623 30.300 0.020 0.000 1.165 276 R HN 0.200 nan 8.270 nan 0.000 0.474 277 P HA 0.096 nan 4.420 nan 0.000 0.232 277 P C -0.707 176.599 177.300 0.010 0.000 1.170 277 P CA 0.160 63.267 63.100 0.012 0.000 0.824 277 P CB 0.437 32.140 31.700 0.004 0.000 0.896 278 K N 0.000 120.409 120.400 0.015 0.000 2.780 278 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 278 K CA 0.000 56.295 56.287 0.014 0.000 0.838 278 K CB 0.000 32.516 32.500 0.027 0.000 1.064 278 K HN 0.000 nan 8.250 nan 0.000 0.543