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 3ern_1_B DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.634 176.600 0.057 0.000 1.382 0 E CA 0.000 56.419 56.400 0.031 0.000 0.976 0 E CB 0.000 29.718 29.700 0.031 0.000 0.812 1 M N 0.712 120.352 119.600 0.066 0.000 2.664 1 M HA 0.611 5.091 4.480 -0.000 0.000 0.314 1 M C -0.526 175.832 176.300 0.097 0.000 1.200 1 M CA -0.882 54.472 55.300 0.090 0.000 0.916 1 M CB 2.230 34.873 32.600 0.070 0.000 1.717 1 M HN 0.371 nan 8.290 nan 0.000 0.470 2 R N 1.160 121.729 120.500 0.114 0.000 2.628 2 R HA 0.618 4.958 4.340 -0.000 0.000 0.288 2 R C -1.514 174.822 176.300 0.061 0.000 0.980 2 R CA -0.941 55.215 56.100 0.093 0.000 0.891 2 R CB 2.551 32.927 30.300 0.127 0.000 1.188 2 R HN 0.583 nan 8.270 nan 0.000 0.450 3 I N 0.752 121.350 120.570 0.047 0.000 2.440 3 I HA 0.522 4.692 4.170 -0.000 0.000 0.294 3 I C -0.076 176.063 176.117 0.038 0.000 0.995 3 I CA 0.080 61.406 61.300 0.042 0.000 1.306 3 I CB 1.703 39.728 38.000 0.042 0.000 1.407 3 I HN 0.745 nan 8.210 nan 0.000 0.501 4 G N 5.330 114.157 108.800 0.045 0.000 2.563 4 G HA2 0.416 4.376 3.960 -0.000 0.000 0.302 4 G HA3 0.416 4.376 3.960 -0.000 0.000 0.302 4 G C -1.822 173.146 174.900 0.112 0.000 1.301 4 G CA -0.367 44.765 45.100 0.054 0.000 0.965 4 G HN 0.733 nan 8.290 nan 0.000 0.480 5 H N -0.247 118.831 119.070 0.014 0.000 2.679 5 H HA 0.679 5.235 4.556 -0.000 0.000 0.360 5 H C -0.739 174.620 175.328 0.052 0.000 1.105 5 H CA -0.363 55.704 56.048 0.032 0.000 1.196 5 H CB 2.120 31.898 29.762 0.028 0.000 1.636 5 H HN 0.841 nan 8.280 nan 0.000 0.531 6 G N 2.824 111.366 108.800 -0.430 0.000 2.571 6 G HA2 0.488 4.448 3.960 -0.000 0.000 0.304 6 G HA3 0.488 4.448 3.960 -0.000 0.000 0.304 6 G C -2.222 172.552 174.900 -0.210 0.000 1.314 6 G CA -0.572 44.407 45.100 -0.202 0.000 0.975 6 G HN 0.388 nan 8.290 nan 0.000 0.485 7 F N 1.163 121.040 119.950 -0.122 0.000 2.588 7 F HA 0.643 5.170 4.527 -0.000 0.000 0.314 7 F C -1.821 173.980 175.800 0.002 0.000 1.134 7 F CA -0.870 57.101 58.000 -0.048 0.000 0.961 7 F CB 2.650 41.684 39.000 0.055 0.000 1.239 7 F HN 0.492 nan 8.300 nan 0.000 0.448 8 D N 3.626 123.573 120.400 -0.754 0.000 2.756 8 D HA 0.735 5.375 4.640 -0.000 0.000 0.226 8 D C -1.825 173.975 176.300 -0.833 0.000 1.186 8 D CA -0.195 53.407 54.000 -0.664 0.000 0.845 8 D CB 2.844 43.417 40.800 -0.377 0.000 1.610 8 D HN 0.366 nan 8.370 nan 0.000 0.465 9 V N 3.521 122.980 119.914 -0.759 0.000 2.733 9 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 9 V C -1.007 174.665 176.094 -0.702 0.000 1.084 9 V CA -0.706 61.251 62.300 -0.571 0.000 0.905 9 V CB 2.026 33.613 31.823 -0.394 0.000 1.010 9 V HN 0.611 nan 8.190 nan 0.000 0.424 10 H N 2.195 121.099 119.070 -0.277 0.000 2.637 10 H HA 0.748 5.304 4.556 -0.000 0.000 0.363 10 H C 0.042 175.188 175.328 -0.303 0.000 1.131 10 H CA -0.286 55.598 56.048 -0.274 0.000 1.183 10 H CB 2.339 31.948 29.762 -0.254 0.000 1.637 10 H HN 0.809 nan 8.280 nan 0.000 0.531 11 A N 2.786 125.539 122.820 -0.111 0.000 2.340 11 A HA 0.424 4.744 4.320 -0.000 0.000 0.268 11 A C -0.468 177.052 177.584 -0.107 0.000 1.100 11 A CA -0.363 51.590 52.037 -0.140 0.000 0.803 11 A CB -0.009 18.946 19.000 -0.075 0.000 1.043 11 A HN 0.418 nan 8.150 nan 0.000 0.488 12 F N 0.799 120.786 119.950 0.063 0.000 2.496 12 F HA 0.500 5.027 4.527 -0.000 0.000 0.344 12 F C 1.265 177.089 175.800 0.040 0.000 1.155 12 F CA 1.094 59.137 58.000 0.073 0.000 1.302 12 F CB 0.865 39.942 39.000 0.128 0.000 1.159 12 F HN 0.892 nan 8.300 nan 0.000 0.595 13 G N -0.207 108.754 108.800 0.267 0.000 2.358 13 G HA2 0.555 4.514 3.960 -0.000 0.000 0.301 13 G HA3 0.555 4.514 3.960 -0.000 0.000 0.301 13 G C -0.621 174.331 174.900 0.086 0.000 1.539 13 G CA 0.208 45.384 45.100 0.126 0.000 0.893 13 G HN 1.367 nan 8.290 nan 0.000 0.636 14 G N -0.086 108.741 108.800 0.045 0.000 2.645 14 G HA2 0.185 4.145 3.960 -0.000 0.000 0.239 14 G HA3 0.185 4.145 3.960 -0.000 0.000 0.239 14 G C -0.313 174.600 174.900 0.022 0.000 1.331 14 G CA 0.246 45.361 45.100 0.026 0.000 0.890 14 G HN 1.030 nan 8.290 nan 0.000 0.572 15 E N 0.504 120.713 120.200 0.014 0.000 2.248 15 E HA 0.553 4.903 4.350 -0.000 0.000 0.272 15 E C 1.102 177.717 176.600 0.025 0.000 1.008 15 E CA 0.192 56.595 56.400 0.005 0.000 0.856 15 E CB 1.076 30.773 29.700 -0.005 0.000 1.120 15 E HN 1.014 nan 8.360 nan 0.000 0.397 16 G N 2.243 111.056 108.800 0.021 0.000 2.712 16 G HA2 0.238 4.198 3.960 -0.000 0.000 0.258 16 G HA3 0.238 4.198 3.960 -0.000 0.000 0.258 16 G C -1.991 172.929 174.900 0.033 0.000 1.241 16 G CA -0.474 44.657 45.100 0.051 0.000 0.923 16 G HN 0.322 nan 8.290 nan 0.000 0.548 17 P HA 0.419 nan 4.420 nan 0.000 0.284 17 P C 0.066 177.407 177.300 0.067 0.000 1.292 17 P CA -0.625 62.510 63.100 0.059 0.000 0.800 17 P CB 1.095 32.814 31.700 0.033 0.000 1.188 18 I N -2.435 118.182 120.570 0.078 0.000 2.797 18 I HA 0.582 4.751 4.170 -0.000 0.000 0.310 18 I C -0.212 175.911 176.117 0.010 0.000 0.990 18 I CA -1.117 60.218 61.300 0.058 0.000 1.228 18 I CB 1.279 39.333 38.000 0.089 0.000 1.406 18 I HN 0.171 nan 8.210 nan 0.000 0.534 19 I N 4.729 125.299 120.570 0.001 0.000 2.439 19 I HA 0.439 4.609 4.170 -0.000 0.000 0.283 19 I C -1.274 174.844 176.117 0.002 0.000 1.023 19 I CA -0.567 60.732 61.300 -0.001 0.000 1.100 19 I CB 1.014 39.015 38.000 0.002 0.000 1.238 19 I HN 0.454 nan 8.210 nan 0.000 0.445 20 I N 7.104 127.674 120.570 0.001 0.000 2.406 20 I HA 0.373 4.542 4.170 -0.000 0.000 0.290 20 I C 1.054 177.194 176.117 0.039 0.000 0.999 20 I CA -0.478 60.827 61.300 0.008 0.000 1.124 20 I CB 0.969 38.961 38.000 -0.014 0.000 1.289 20 I HN 0.847 nan 8.210 nan 0.000 0.441 21 G N 4.705 113.534 108.800 0.048 0.000 2.305 21 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.287 21 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.287 21 G C 1.074 176.072 174.900 0.163 0.000 1.036 21 G CA 0.882 46.028 45.100 0.077 0.000 0.887 21 G HN 1.638 nan 8.290 nan 0.000 0.505 22 G N -3.219 105.666 108.800 0.140 0.000 2.189 22 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.267 22 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.267 22 G C 0.418 175.479 174.900 0.269 0.000 0.975 22 G CA 0.691 45.899 45.100 0.180 0.000 0.644 22 G HN 1.700 nan 8.290 nan 0.000 0.537 23 V N 1.286 121.327 119.914 0.213 0.000 2.347 23 V HA 0.454 4.574 4.120 -0.000 0.000 0.280 23 V C 0.929 177.054 176.094 0.053 0.000 1.021 23 V CA -0.838 61.569 62.300 0.178 0.000 0.847 23 V CB 1.395 33.285 31.823 0.113 0.000 0.990 23 V HN 0.365 nan 8.190 nan 0.000 0.444 24 R N 4.852 125.383 120.500 0.052 0.000 2.370 24 R HA 0.448 4.788 4.340 -0.000 0.000 0.309 24 R C -0.708 175.552 176.300 -0.067 0.000 1.059 24 R CA 0.240 56.341 56.100 0.002 0.000 0.981 24 R CB 0.302 30.616 30.300 0.022 0.000 0.972 24 R HN 0.606 nan 8.270 nan 0.000 0.437 25 I N 5.792 126.295 120.570 -0.112 0.000 2.418 25 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 25 I C -2.188 173.894 176.117 -0.058 0.000 1.008 25 I CA -2.799 58.370 61.300 -0.218 0.000 1.104 25 I CB 2.188 39.957 38.000 -0.385 0.000 1.264 25 I HN 0.300 nan 8.210 nan 0.000 0.438 26 P HA 0.094 nan 4.420 nan 0.000 0.267 26 P C -1.416 175.975 177.300 0.151 0.000 1.205 26 P CA 0.339 63.472 63.100 0.057 0.000 0.765 26 P CB 0.242 31.972 31.700 0.050 0.000 0.828 27 Y N 1.262 121.535 120.300 -0.045 0.000 2.597 27 Y HA 0.177 4.727 4.550 -0.000 0.000 0.340 27 Y C 1.169 177.018 175.900 -0.084 0.000 1.097 27 Y CA -0.908 57.148 58.100 -0.073 0.000 1.037 27 Y CB 1.534 39.941 38.460 -0.087 0.000 1.305 27 Y HN 0.299 nan 8.280 nan 0.000 0.463 28 E N 1.412 121.180 120.200 -0.721 0.000 2.085 28 E HA -0.127 4.222 4.350 -0.000 0.000 0.194 28 E C -0.503 175.895 176.600 -0.337 0.000 0.994 28 E CA 1.637 57.725 56.400 -0.520 0.000 0.801 28 E CB 0.028 29.349 29.700 -0.631 0.000 0.743 28 E HN 0.394 nan 8.360 nan 0.000 0.453 29 K N -0.446 119.739 120.400 -0.357 0.000 2.221 29 K HA 0.577 4.897 4.320 -0.000 0.000 0.243 29 K C 0.244 176.948 176.600 0.172 0.000 0.968 29 K CA -0.513 55.739 56.287 -0.057 0.000 0.846 29 K CB 1.920 34.381 32.500 -0.065 0.000 1.141 29 K HN 0.059 nan 8.250 nan 0.000 0.434 30 G N 0.581 109.487 108.800 0.176 0.000 2.543 30 G HA2 0.556 4.515 3.960 -0.000 0.000 0.267 30 G HA3 0.556 4.515 3.960 -0.000 0.000 0.267 30 G C -1.001 174.075 174.900 0.293 0.000 1.406 30 G CA -0.833 44.385 45.100 0.197 0.000 1.048 30 G HN 0.344 nan 8.290 nan 0.000 0.548 31 L N 0.154 121.457 121.223 0.133 0.000 2.349 31 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 31 L C -0.456 176.363 176.870 -0.085 0.000 0.996 31 L CA -0.555 54.303 54.840 0.030 0.000 0.825 31 L CB 1.995 44.020 42.059 -0.057 0.000 1.243 31 L HN 0.245 nan 8.230 nan 0.000 0.412 32 L N 3.942 125.114 121.223 -0.084 0.000 2.360 32 L HA 0.673 5.013 4.340 -0.000 0.000 0.276 32 L C 0.291 176.991 176.870 -0.283 0.000 1.121 32 L CA 0.093 54.854 54.840 -0.133 0.000 0.845 32 L CB 0.795 42.809 42.059 -0.076 0.000 1.143 32 L HN 0.768 nan 8.230 nan 0.000 0.452 33 A N 1.479 124.096 122.820 -0.337 0.000 2.566 33 A HA 0.399 4.719 4.320 -0.000 0.000 0.290 33 A C 0.066 177.475 177.584 -0.292 0.000 1.071 33 A CA -0.660 51.093 52.037 -0.472 0.000 0.658 33 A CB 0.764 19.192 19.000 -0.954 0.000 1.285 33 A HN 0.694 nan 8.150 nan 0.000 0.427 34 H N 0.161 119.184 119.070 -0.078 0.000 2.428 34 H HA 0.101 4.656 4.556 -0.000 0.000 0.296 34 H C 0.904 176.211 175.328 -0.034 0.000 1.062 34 H CA 1.880 57.911 56.048 -0.028 0.000 1.350 34 H CB 0.262 30.032 29.762 0.014 0.000 1.403 34 H HN 0.544 nan 8.280 nan 0.000 0.533 35 S N 0.172 115.901 115.700 0.049 0.000 2.998 35 S HA 0.038 4.508 4.470 -0.000 0.000 0.307 35 S C 0.771 175.323 174.600 -0.081 0.000 1.063 35 S CA -0.259 57.941 58.200 -0.000 0.000 0.895 35 S CB 0.959 64.176 63.200 0.028 0.000 1.362 35 S HN 0.363 nan 8.310 nan 0.000 0.657 36 D N 0.287 120.654 120.400 -0.056 0.000 2.392 36 D HA 0.131 4.771 4.640 -0.000 0.000 0.228 36 D C 1.121 177.353 176.300 -0.114 0.000 1.003 36 D CA 0.916 54.875 54.000 -0.069 0.000 0.917 36 D CB -0.931 39.847 40.800 -0.037 0.000 0.890 36 D HN 0.928 nan 8.370 nan 0.000 0.532 37 G N 0.393 109.078 108.800 -0.191 0.000 2.147 37 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 37 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 37 G C -0.184 174.670 174.900 -0.077 0.000 1.005 37 G CA 0.110 44.987 45.100 -0.371 0.000 0.713 37 G HN 0.518 nan 8.290 nan 0.000 0.515 38 D N 1.008 121.409 120.400 0.003 0.000 2.416 38 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 38 D C 2.098 178.448 176.300 0.084 0.000 1.250 38 D CA 0.438 54.462 54.000 0.040 0.000 0.967 38 D CB 0.623 41.444 40.800 0.036 0.000 1.059 38 D HN 0.530 nan 8.370 nan 0.000 0.512 39 V N 2.656 122.605 119.914 0.059 0.000 2.490 39 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 39 V C 2.071 178.164 176.094 -0.001 0.000 1.061 39 V CA 1.625 63.922 62.300 -0.005 0.000 1.064 39 V CB -0.826 30.939 31.823 -0.097 0.000 0.670 39 V HN 0.420 nan 8.190 nan 0.000 0.461 40 A N 0.834 123.658 122.820 0.007 0.000 1.872 40 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 40 A C 2.223 179.818 177.584 0.018 0.000 1.187 40 A CA 1.786 53.825 52.037 0.002 0.000 0.614 40 A CB -0.575 18.426 19.000 0.002 0.000 0.826 40 A HN 0.547 nan 8.150 nan 0.000 0.442 41 L N -1.546 119.699 121.223 0.037 0.000 2.156 41 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 41 L C 2.561 179.456 176.870 0.041 0.000 1.095 41 L CA 1.631 56.488 54.840 0.029 0.000 0.770 41 L CB -0.726 41.349 42.059 0.026 0.000 0.914 41 L HN 0.642 nan 8.230 nan 0.000 0.439 42 H N 0.278 119.338 119.070 -0.017 0.000 2.321 42 H HA -0.142 4.413 4.556 -0.000 0.000 0.300 42 H C 2.240 177.548 175.328 -0.032 0.000 1.087 42 H CA 1.744 57.785 56.048 -0.012 0.000 1.319 42 H CB 0.199 29.962 29.762 0.003 0.000 1.379 42 H HN 0.275 nan 8.280 nan 0.000 0.501 43 A N 0.477 123.366 122.820 0.115 0.000 1.930 43 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 43 A C 2.338 179.902 177.584 -0.035 0.000 1.175 43 A CA 1.454 53.506 52.037 0.024 0.000 0.627 43 A CB -0.803 18.180 19.000 -0.028 0.000 0.815 43 A HN 0.500 nan 8.150 nan 0.000 0.443 44 L N -0.110 121.094 121.223 -0.032 0.000 2.017 44 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 44 L C 2.403 179.241 176.870 -0.053 0.000 1.073 44 L CA 2.869 57.680 54.840 -0.048 0.000 0.745 44 L CB -1.111 40.921 42.059 -0.045 0.000 0.894 44 L HN 0.360 nan 8.230 nan 0.000 0.432 45 T N -0.446 114.075 114.554 -0.055 0.000 2.720 45 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 45 T C 1.527 176.193 174.700 -0.058 0.000 1.037 45 T CA 1.603 63.673 62.100 -0.050 0.000 1.144 45 T CB -0.446 68.383 68.868 -0.065 0.000 0.864 45 T HN 0.389 nan 8.240 nan 0.000 0.444 46 D N 1.162 121.509 120.400 -0.088 0.000 2.144 46 D HA 0.004 4.644 4.640 -0.000 0.000 0.199 46 D C 2.362 178.644 176.300 -0.030 0.000 0.984 46 D CA 1.204 55.167 54.000 -0.061 0.000 0.834 46 D CB -0.452 40.323 40.800 -0.042 0.000 0.955 46 D HN 0.414 nan 8.370 nan 0.000 0.465 47 A N 0.528 123.324 122.820 -0.039 0.000 1.873 47 A HA -0.109 4.210 4.320 -0.000 0.000 0.215 47 A C 2.401 179.973 177.584 -0.020 0.000 1.186 47 A CA 0.876 52.898 52.037 -0.026 0.000 0.616 47 A CB -0.765 18.206 19.000 -0.048 0.000 0.823 47 A HN 0.197 nan 8.150 nan 0.000 0.442 48 L N -0.632 120.576 121.223 -0.024 0.000 2.017 48 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 48 L C 2.569 179.423 176.870 -0.027 0.000 1.073 48 L CA 1.156 55.992 54.840 -0.006 0.000 0.745 48 L CB -0.528 41.546 42.059 0.026 0.000 0.894 48 L HN 0.365 nan 8.230 nan 0.000 0.432 49 L N -0.698 120.507 121.223 -0.030 0.000 2.093 49 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 49 L C 2.681 179.508 176.870 -0.072 0.000 1.085 49 L CA 1.242 56.047 54.840 -0.058 0.000 0.755 49 L CB -1.158 40.870 42.059 -0.053 0.000 0.904 49 L HN 0.329 nan 8.230 nan 0.000 0.435 50 G N -0.164 108.610 108.800 -0.042 0.000 2.440 50 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 50 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 50 G C 1.605 176.476 174.900 -0.048 0.000 1.154 50 G CA 0.704 45.789 45.100 -0.025 0.000 0.767 50 G HN 0.467 nan 8.290 nan 0.000 0.552 51 A N 0.134 122.912 122.820 -0.070 0.000 2.239 51 A HA 0.546 4.865 4.320 -0.000 0.000 0.209 51 A C 2.037 179.462 177.584 -0.263 0.000 1.171 51 A CA 1.584 53.561 52.037 -0.099 0.000 0.768 51 A CB -0.194 18.766 19.000 -0.066 0.000 0.790 51 A HN 0.840 nan 8.150 nan 0.000 0.478 52 A N -2.123 120.515 122.820 -0.305 0.000 2.545 52 A HA 0.591 4.911 4.320 -0.000 0.000 0.263 52 A C 1.220 178.730 177.584 -0.123 0.000 1.202 52 A CA 0.875 52.666 52.037 -0.411 0.000 0.959 52 A CB -0.513 18.138 19.000 -0.582 0.000 1.124 52 A HN 1.819 nan 8.150 nan 0.000 0.543 53 A N -0.601 122.174 122.820 -0.075 0.000 2.748 53 A HA -0.192 4.128 4.320 -0.000 0.000 0.297 53 A C 0.812 178.376 177.584 -0.033 0.000 1.508 53 A CA 1.281 53.300 52.037 -0.029 0.000 0.799 53 A CB -2.357 16.643 19.000 0.001 0.000 1.011 53 A HN 0.703 nan 8.150 nan 0.000 0.500 54 L N -1.224 119.965 121.223 -0.057 0.000 2.660 54 L HA 0.356 4.696 4.340 -0.000 0.000 0.238 54 L C 1.918 178.751 176.870 -0.061 0.000 1.161 54 L CA 0.660 55.462 54.840 -0.063 0.000 0.937 54 L CB -0.723 41.283 42.059 -0.088 0.000 1.122 54 L HN 1.232 nan 8.230 nan 0.000 0.435 55 G N 1.140 109.916 108.800 -0.039 0.000 2.779 55 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.284 55 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.284 55 G C -0.327 174.559 174.900 -0.024 0.000 1.326 55 G CA 0.263 45.347 45.100 -0.027 0.000 0.983 55 G HN 0.494 nan 8.290 nan 0.000 0.555 56 D N -1.332 119.047 120.400 -0.035 0.000 2.779 56 D HA 0.479 5.119 4.640 -0.000 0.000 0.331 56 D C 1.315 177.589 176.300 -0.044 0.000 1.331 56 D CA -0.160 53.822 54.000 -0.030 0.000 0.866 56 D CB 0.009 40.813 40.800 0.007 0.000 1.409 56 D HN 0.574 nan 8.370 nan 0.000 0.486 57 I N 0.448 120.997 120.570 -0.034 0.000 2.145 57 I HA -0.204 3.966 4.170 -0.000 0.000 0.244 57 I C 2.398 178.581 176.117 0.111 0.000 1.075 57 I CA 2.259 63.592 61.300 0.054 0.000 1.332 57 I CB -0.489 37.471 38.000 -0.067 0.000 1.033 57 I HN 0.674 nan 8.210 nan 0.000 0.410 58 G N 0.094 108.942 108.800 0.080 0.000 2.432 58 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 58 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 58 G C 1.748 176.668 174.900 0.033 0.000 1.135 58 G CA 0.634 45.786 45.100 0.087 0.000 0.767 58 G HN 0.310 nan 8.290 nan 0.000 0.550 59 K N -0.795 119.595 120.400 -0.016 0.000 2.116 59 K HA 0.151 4.471 4.320 -0.000 0.000 0.203 59 K C 2.342 178.861 176.600 -0.136 0.000 1.052 59 K CA 0.408 56.662 56.287 -0.055 0.000 0.952 59 K CB -0.118 32.349 32.500 -0.054 0.000 0.729 59 K HN 0.258 nan 8.250 nan 0.000 0.446 60 L N -0.121 120.946 121.223 -0.260 0.000 2.131 60 L HA 0.030 4.370 4.340 -0.000 0.000 0.206 60 L C -0.015 176.420 176.870 -0.725 0.000 1.087 60 L CA 1.252 55.746 54.840 -0.578 0.000 0.767 60 L CB 0.275 41.807 42.059 -0.879 0.000 0.917 60 L HN -0.021 nan 8.230 nan 0.000 0.441 61 F N 0.063 119.989 119.950 -0.041 0.000 2.453 61 F HA 0.440 4.967 4.527 -0.000 0.000 0.358 61 F C -2.121 173.694 175.800 0.025 0.000 1.129 61 F CA -2.609 55.391 58.000 -0.001 0.000 1.200 61 F CB -0.338 38.647 39.000 -0.025 0.000 1.431 61 F HN -0.086 nan 8.300 nan 0.000 0.503 62 P HA 0.187 nan 4.420 nan 0.000 0.279 62 P C 0.576 177.927 177.300 0.085 0.000 1.282 62 P CA -0.307 62.844 63.100 0.085 0.000 0.788 62 P CB 1.097 32.823 31.700 0.044 0.000 1.139 63 D N -0.428 120.000 120.400 0.047 0.000 2.133 63 D HA -0.147 4.493 4.640 -0.000 0.000 0.192 63 D C 1.594 177.913 176.300 0.033 0.000 1.001 63 D CA 2.283 56.297 54.000 0.024 0.000 0.844 63 D CB -0.917 39.887 40.800 0.006 0.000 0.944 63 D HN 0.506 nan 8.370 nan 0.000 0.447 64 T N -2.289 112.287 114.554 0.036 0.000 3.100 64 T HA -0.013 4.336 4.350 -0.000 0.000 0.253 64 T C 0.514 175.241 174.700 0.046 0.000 1.118 64 T CA -0.171 61.948 62.100 0.032 0.000 1.058 64 T CB 0.262 69.144 68.868 0.024 0.000 0.953 64 T HN -0.193 nan 8.240 nan 0.000 0.515 65 D N 2.537 122.981 120.400 0.073 0.000 2.396 65 D HA 0.319 4.959 4.640 -0.000 0.000 0.225 65 D C -1.713 174.650 176.300 0.106 0.000 1.121 65 D CA -2.597 51.463 54.000 0.100 0.000 0.853 65 D CB 1.841 42.731 40.800 0.150 0.000 1.043 65 D HN 0.007 nan 8.370 nan 0.000 0.500 66 P HA -0.039 nan 4.420 nan 0.000 0.221 66 P C 1.124 178.431 177.300 0.012 0.000 1.150 66 P CA 0.731 63.851 63.100 0.032 0.000 0.800 66 P CB 0.219 31.923 31.700 0.006 0.000 0.787 67 A N -0.603 122.222 122.820 0.008 0.000 1.915 67 A HA -0.218 4.101 4.320 -0.000 0.000 0.220 67 A C 1.585 178.957 177.584 -0.352 0.000 1.198 67 A CA 1.912 53.850 52.037 -0.164 0.000 0.647 67 A CB -1.738 17.192 19.000 -0.118 0.000 0.825 67 A HN 0.226 nan 8.150 nan 0.000 0.456 68 F N -0.318 119.665 119.950 0.054 0.000 2.639 68 F HA 0.237 4.764 4.527 -0.000 0.000 0.302 68 F C 0.526 176.293 175.800 -0.055 0.000 1.097 68 F CA -0.301 57.683 58.000 -0.027 0.000 1.294 68 F CB 0.324 39.256 39.000 -0.112 0.000 1.027 68 F HN -0.045 nan 8.300 nan 0.000 0.550 69 K N 0.616 121.069 120.400 0.088 0.000 2.447 69 K HA 0.264 4.584 4.320 -0.000 0.000 0.281 69 K C 1.232 177.842 176.600 0.017 0.000 1.031 69 K CA 0.894 57.210 56.287 0.049 0.000 1.019 69 K CB 0.153 32.672 32.500 0.031 0.000 0.918 69 K HN 0.402 nan 8.250 nan 0.000 0.476 70 G N 1.401 110.212 108.800 0.017 0.000 2.159 70 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 70 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 70 G C 0.167 175.065 174.900 -0.003 0.000 0.977 70 G CA 0.123 45.225 45.100 0.004 0.000 0.652 70 G HN 0.823 nan 8.290 nan 0.000 0.531 71 A N 0.569 123.391 122.820 0.003 0.000 2.354 71 A HA 0.584 4.904 4.320 -0.000 0.000 0.269 71 A C 0.670 178.240 177.584 -0.022 0.000 1.109 71 A CA 0.484 52.522 52.037 0.002 0.000 0.800 71 A CB 0.341 19.377 19.000 0.059 0.000 1.045 71 A HN 0.943 nan 8.150 nan 0.000 0.489 72 D N 1.556 121.941 120.400 -0.025 0.000 2.369 72 D HA 0.130 4.770 4.640 -0.000 0.000 0.241 72 D C 0.867 177.138 176.300 -0.048 0.000 1.271 72 D CA 0.305 54.284 54.000 -0.034 0.000 0.942 72 D CB 0.335 41.112 40.800 -0.038 0.000 1.129 72 D HN 0.171 nan 8.370 nan 0.000 0.476 73 S N -0.705 114.972 115.700 -0.038 0.000 2.428 73 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 73 S C 1.784 176.355 174.600 -0.049 0.000 1.014 73 S CA 0.427 58.604 58.200 -0.039 0.000 0.957 73 S CB -0.177 63.024 63.200 0.003 0.000 0.784 73 S HN 0.404 nan 8.310 nan 0.000 0.499 74 R N 0.911 121.384 120.500 -0.045 0.000 2.090 74 R HA 0.015 4.355 4.340 -0.000 0.000 0.228 74 R C 2.269 178.550 176.300 -0.031 0.000 1.110 74 R CA 0.989 57.062 56.100 -0.044 0.000 0.973 74 R CB -0.166 30.088 30.300 -0.076 0.000 0.869 74 R HN 0.392 nan 8.270 nan 0.000 0.440 75 E N 0.858 121.041 120.200 -0.029 0.000 2.085 75 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 75 E C 1.910 178.485 176.600 -0.041 0.000 0.994 75 E CA 1.084 57.490 56.400 0.010 0.000 0.801 75 E CB 0.013 29.738 29.700 0.041 0.000 0.743 75 E HN 0.218 nan 8.360 nan 0.000 0.453 76 L N 0.059 121.185 121.223 -0.161 0.000 2.056 76 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 76 L C 2.456 179.247 176.870 -0.131 0.000 1.078 76 L CA 0.429 55.045 54.840 -0.373 0.000 0.749 76 L CB -0.442 41.341 42.059 -0.459 0.000 0.901 76 L HN 0.254 nan 8.230 nan 0.000 0.433 77 L N 0.102 121.294 121.223 -0.052 0.000 2.012 77 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 77 L C 2.738 179.661 176.870 0.088 0.000 1.073 77 L CA 1.767 56.616 54.840 0.013 0.000 0.748 77 L CB -0.549 41.502 42.059 -0.012 0.000 0.891 77 L HN 0.091 nan 8.230 nan 0.000 0.431 78 R N -0.678 119.872 120.500 0.083 0.000 2.081 78 R HA -0.197 4.142 4.340 -0.000 0.000 0.235 78 R C 2.218 178.629 176.300 0.185 0.000 1.131 78 R CA 1.473 57.669 56.100 0.160 0.000 0.960 78 R CB -0.347 30.025 30.300 0.119 0.000 0.856 78 R HN 0.405 nan 8.270 nan 0.000 0.436 79 E N 0.902 121.173 120.200 0.118 0.000 2.150 79 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 79 E C 1.733 178.407 176.600 0.124 0.000 0.985 79 E CA 1.339 57.802 56.400 0.105 0.000 0.814 79 E CB -0.073 29.599 29.700 -0.047 0.000 0.752 79 E HN 0.306 nan 8.360 nan 0.000 0.466 80 A N 1.075 124.005 122.820 0.183 0.000 1.877 80 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 80 A C 2.275 179.970 177.584 0.186 0.000 1.186 80 A CA 1.437 53.565 52.037 0.152 0.000 0.620 80 A CB -1.435 17.664 19.000 0.166 0.000 0.822 80 A HN 0.680 nan 8.150 nan 0.000 0.443 81 W N 0.523 121.827 121.300 0.006 0.000 2.332 81 W HA -0.238 4.422 4.660 -0.000 0.000 0.321 81 W C 2.501 179.032 176.519 0.020 0.000 1.219 81 W CA 1.784 59.134 57.345 0.009 0.000 1.277 81 W CB -0.308 29.161 29.460 0.015 0.000 1.161 81 W HN 0.382 nan 8.180 nan 0.000 0.476 82 R N 0.483 120.977 120.500 -0.010 0.000 2.159 82 R HA -0.265 4.075 4.340 -0.000 0.000 0.252 82 R C 2.305 178.518 176.300 -0.145 0.000 1.144 82 R CA 2.408 58.434 56.100 -0.123 0.000 0.961 82 R CB -0.554 29.753 30.300 0.012 0.000 0.877 82 R HN 0.211 nan 8.270 nan 0.000 0.444 83 R N -0.406 120.051 120.500 -0.071 0.000 2.236 83 R HA 0.018 4.358 4.340 -0.000 0.000 0.208 83 R C 2.127 178.379 176.300 -0.079 0.000 1.036 83 R CA 0.788 56.846 56.100 -0.070 0.000 1.001 83 R CB 0.041 30.301 30.300 -0.067 0.000 0.896 83 R HN 0.361 nan 8.270 nan 0.000 0.464 84 I N 0.153 120.657 120.570 -0.110 0.000 2.429 84 I HA -0.173 3.996 4.170 -0.000 0.000 0.247 84 I C 2.305 178.322 176.117 -0.167 0.000 1.099 84 I CA 0.862 62.105 61.300 -0.095 0.000 1.422 84 I CB -0.104 37.882 38.000 -0.022 0.000 1.112 84 I HN 0.084 nan 8.210 nan 0.000 0.430 85 Q N 0.582 120.080 119.800 -0.504 0.000 2.234 85 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 85 Q C 2.141 177.994 176.000 -0.245 0.000 0.980 85 Q CA 1.616 57.094 55.803 -0.540 0.000 0.869 85 Q CB -0.092 28.152 28.738 -0.825 0.000 0.912 85 Q HN 0.577 nan 8.270 nan 0.000 0.436 86 A N 0.117 122.834 122.820 -0.171 0.000 2.132 86 A HA -0.017 4.303 4.320 -0.000 0.000 0.213 86 A C 1.578 179.129 177.584 -0.054 0.000 1.154 86 A CA 0.382 52.360 52.037 -0.099 0.000 0.753 86 A CB 0.133 19.086 19.000 -0.079 0.000 0.826 86 A HN 0.065 nan 8.150 nan 0.000 0.469 87 K N -0.968 119.429 120.400 -0.006 0.000 2.487 87 K HA 0.164 4.484 4.320 -0.000 0.000 0.192 87 K C 1.108 177.674 176.600 -0.056 0.000 1.027 87 K CA 0.544 56.858 56.287 0.045 0.000 1.054 87 K CB -0.033 32.587 32.500 0.200 0.000 0.824 87 K HN 0.605 nan 8.250 nan 0.000 0.510 88 G N 0.257 108.997 108.800 -0.100 0.000 2.259 88 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 88 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 88 G C -0.194 174.578 174.900 -0.214 0.000 1.001 88 G CA -0.473 44.505 45.100 -0.203 0.000 0.627 88 G HN 0.215 nan 8.290 nan 0.000 0.501 89 Y N 2.474 122.730 120.300 -0.074 0.000 2.411 89 Y HA 0.488 5.037 4.550 -0.000 0.000 0.333 89 Y C 1.363 177.235 175.900 -0.046 0.000 1.186 89 Y CA 0.764 58.843 58.100 -0.034 0.000 1.381 89 Y CB 1.112 39.572 38.460 -0.001 0.000 1.273 89 Y HN 0.326 nan 8.280 nan 0.000 0.546 90 T N 0.161 114.848 114.554 0.221 0.000 2.910 90 T HA 0.594 4.944 4.350 -0.000 0.000 0.287 90 T C -1.150 173.782 174.700 0.386 0.000 1.050 90 T CA -1.081 61.172 62.100 0.255 0.000 1.011 90 T CB 1.433 70.399 68.868 0.163 0.000 1.195 90 T HN 0.444 nan 8.240 nan 0.000 0.540 91 L N 1.354 122.838 121.223 0.434 0.000 2.292 91 L HA 0.662 5.001 4.340 -0.000 0.000 0.284 91 L C 1.044 178.012 176.870 0.164 0.000 1.065 91 L CA 0.334 55.350 54.840 0.292 0.000 0.806 91 L CB 0.827 42.970 42.059 0.139 0.000 1.175 91 L HN 0.977 nan 8.230 nan 0.000 0.431 92 G N 3.933 112.805 108.800 0.121 0.000 2.655 92 G HA2 0.068 4.028 3.960 -0.000 0.000 0.217 92 G HA3 0.068 4.028 3.960 -0.000 0.000 0.217 92 G C 0.004 174.933 174.900 0.048 0.000 1.279 92 G CA 0.551 45.700 45.100 0.080 0.000 0.870 92 G HN 0.771 nan 8.290 nan 0.000 0.560 93 N N -1.475 117.242 118.700 0.028 0.000 2.961 93 N HA 0.369 5.109 4.740 -0.000 0.000 0.245 93 N C -1.316 174.187 175.510 -0.013 0.000 1.404 93 N CA -0.114 52.938 53.050 0.004 0.000 0.880 93 N CB 2.060 40.554 38.487 0.011 0.000 1.461 93 N HN 0.749 nan 8.380 nan 0.000 0.510 94 V N -2.360 117.537 119.914 -0.029 0.000 3.001 94 V HA 0.797 4.917 4.120 -0.000 0.000 0.314 94 V C -1.307 174.774 176.094 -0.021 0.000 1.099 94 V CA -0.602 61.678 62.300 -0.033 0.000 0.989 94 V CB 1.822 33.607 31.823 -0.064 0.000 1.040 94 V HN 0.870 nan 8.190 nan 0.000 0.434 95 D N 1.093 121.484 120.400 -0.015 0.000 2.936 95 D HA 0.652 5.292 4.640 -0.000 0.000 0.238 95 D C -1.376 174.918 176.300 -0.010 0.000 1.248 95 D CA -0.114 53.882 54.000 -0.008 0.000 0.903 95 D CB 2.199 43.002 40.800 0.004 0.000 1.544 95 D HN 0.641 nan 8.370 nan 0.000 0.543 96 V N 2.694 122.601 119.914 -0.011 0.000 2.555 96 V HA 0.641 4.761 4.120 -0.000 0.000 0.302 96 V C -0.001 176.091 176.094 -0.002 0.000 1.038 96 V CA -0.597 61.696 62.300 -0.012 0.000 0.887 96 V CB 2.090 33.903 31.823 -0.017 0.000 0.991 96 V HN 0.650 nan 8.190 nan 0.000 0.434 97 T N 5.699 120.257 114.554 0.006 0.000 2.892 97 T HA 0.594 4.944 4.350 -0.000 0.000 0.311 97 T C -0.310 174.397 174.700 0.012 0.000 1.033 97 T CA -0.115 61.993 62.100 0.014 0.000 0.991 97 T CB 0.583 69.469 68.868 0.030 0.000 0.981 97 T HN 0.380 nan 8.240 nan 0.000 0.457 98 I N 3.609 124.180 120.570 0.001 0.000 2.428 98 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 98 I C -0.114 175.997 176.117 -0.010 0.000 1.019 98 I CA -0.582 60.712 61.300 -0.010 0.000 1.351 98 I CB 1.064 39.057 38.000 -0.012 0.000 1.412 98 I HN 0.496 nan 8.210 nan 0.000 0.513 99 I N 6.127 126.684 120.570 -0.022 0.000 2.466 99 I HA 0.621 4.791 4.170 -0.000 0.000 0.279 99 I C -0.358 175.728 176.117 -0.052 0.000 1.033 99 I CA -0.131 61.151 61.300 -0.030 0.000 1.123 99 I CB 1.263 39.252 38.000 -0.018 0.000 1.237 99 I HN 0.651 nan 8.210 nan 0.000 0.460 100 A N 4.184 126.983 122.820 -0.036 0.000 2.517 100 A HA 0.521 4.841 4.320 -0.000 0.000 0.297 100 A C -0.008 177.575 177.584 -0.001 0.000 1.050 100 A CA -0.459 51.568 52.037 -0.017 0.000 0.694 100 A CB 2.061 21.055 19.000 -0.011 0.000 1.277 100 A HN 0.536 nan 8.150 nan 0.000 0.400 101 Q N 0.872 120.688 119.800 0.026 0.000 2.123 101 Q HA 0.409 4.749 4.340 -0.000 0.000 0.199 101 Q C 0.475 176.497 176.000 0.035 0.000 0.966 101 Q CA 2.124 57.946 55.803 0.032 0.000 0.845 101 Q CB 0.143 28.914 28.738 0.055 0.000 0.907 101 Q HN 1.544 nan 8.270 nan 0.000 0.439 102 A N -0.489 122.349 122.820 0.030 0.000 2.608 102 A HA 0.624 4.944 4.320 -0.000 0.000 0.292 102 A C -2.759 174.665 177.584 -0.266 0.000 1.066 102 A CA -1.304 50.713 52.037 -0.034 0.000 0.676 102 A CB 0.779 19.825 19.000 0.076 0.000 1.277 102 A HN 0.065 nan 8.150 nan 0.000 0.413 103 P HA 0.222 nan 4.420 nan 0.000 0.274 103 P C -0.867 176.423 177.300 -0.018 0.000 1.260 103 P CA -0.218 62.792 63.100 -0.150 0.000 0.793 103 P CB 0.329 31.946 31.700 -0.139 0.000 1.048 104 K N 0.898 121.332 120.400 0.058 0.000 2.448 104 K HA 0.105 4.425 4.320 -0.000 0.000 0.278 104 K C 1.080 177.769 176.600 0.148 0.000 1.009 104 K CA 0.264 56.597 56.287 0.077 0.000 0.995 104 K CB 0.154 32.697 32.500 0.072 0.000 0.917 104 K HN 0.446 nan 8.250 nan 0.000 0.481 105 M N 1.708 121.376 119.600 0.114 0.000 2.638 105 M HA -0.008 4.472 4.480 -0.000 0.000 0.256 105 M C 1.645 178.014 176.300 0.115 0.000 1.282 105 M CA 0.153 55.552 55.300 0.165 0.000 1.155 105 M CB -0.741 31.900 32.600 0.068 0.000 1.345 105 M HN 0.442 nan 8.290 nan 0.000 0.523 106 L N 2.512 123.750 121.223 0.025 0.000 2.010 106 L HA -0.161 4.179 4.340 -0.000 0.000 0.219 106 L C -0.848 175.962 176.870 -0.100 0.000 1.077 106 L CA 2.673 57.495 54.840 -0.031 0.000 0.773 106 L CB -1.836 40.203 42.059 -0.033 0.000 0.892 106 L HN 0.107 nan 8.230 nan 0.000 0.436 107 P HA -0.091 nan 4.420 nan 0.000 0.226 107 P C 0.900 177.964 177.300 -0.393 0.000 1.153 107 P CA 1.389 64.281 63.100 -0.347 0.000 0.777 107 P CB -0.179 31.227 31.700 -0.490 0.000 0.794 108 H N -1.840 117.211 119.070 -0.033 0.000 2.595 108 H HA 0.231 4.787 4.556 -0.000 0.000 0.265 108 H C 1.953 177.242 175.328 -0.066 0.000 0.953 108 H CA 0.219 56.241 56.048 -0.043 0.000 1.197 108 H CB -0.121 29.627 29.762 -0.022 0.000 1.438 108 H HN 0.171 nan 8.280 nan 0.000 0.531 109 I N 1.623 122.207 120.570 0.022 0.000 2.226 109 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 109 I C -0.550 175.532 176.117 -0.059 0.000 1.100 109 I CA 0.945 62.237 61.300 -0.013 0.000 1.374 109 I CB -1.029 36.963 38.000 -0.013 0.000 1.057 109 I HN 0.135 nan 8.210 nan 0.000 0.413 110 P HA -0.253 nan 4.420 nan 0.000 0.216 110 P C 1.538 178.741 177.300 -0.163 0.000 1.154 110 P CA 1.594 64.635 63.100 -0.098 0.000 0.865 110 P CB -0.051 31.594 31.700 -0.092 0.000 0.789 111 Q N -1.542 118.126 119.800 -0.220 0.000 2.245 111 Q HA -0.024 4.316 4.340 -0.000 0.000 0.201 111 Q C 2.028 177.668 176.000 -0.600 0.000 0.955 111 Q CA 0.826 56.351 55.803 -0.464 0.000 0.870 111 Q CB -0.296 28.165 28.738 -0.462 0.000 0.945 111 Q HN 0.211 nan 8.270 nan 0.000 0.461 112 M N -0.377 119.065 119.600 -0.264 0.000 2.086 112 M HA -0.205 4.274 4.480 -0.000 0.000 0.261 112 M C 2.110 178.356 176.300 -0.090 0.000 1.067 112 M CA 1.651 56.885 55.300 -0.110 0.000 1.116 112 M CB -0.251 32.336 32.600 -0.022 0.000 1.348 112 M HN 0.109 nan 8.290 nan 0.000 0.407 113 R N -0.202 120.236 120.500 -0.103 0.000 2.081 113 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 113 R C 2.202 178.461 176.300 -0.067 0.000 1.131 113 R CA 1.325 57.385 56.100 -0.068 0.000 0.960 113 R CB -0.728 29.536 30.300 -0.060 0.000 0.856 113 R HN 0.238 nan 8.270 nan 0.000 0.436 114 V N 0.761 120.595 119.914 -0.134 0.000 2.287 114 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 114 V C 2.069 178.195 176.094 0.053 0.000 1.053 114 V CA 1.753 63.997 62.300 -0.094 0.000 1.027 114 V CB -0.519 31.194 31.823 -0.183 0.000 0.646 114 V HN 0.143 nan 8.190 nan 0.000 0.447 115 F N -0.289 119.651 119.950 -0.018 0.000 2.186 115 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 115 F C 2.178 177.954 175.800 -0.040 0.000 1.090 115 F CA 0.797 58.784 58.000 -0.022 0.000 1.307 115 F CB -1.056 37.936 39.000 -0.014 0.000 1.019 115 F HN 0.112 nan 8.300 nan 0.000 0.489 116 I N -0.125 120.525 120.570 0.133 0.000 2.202 116 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 116 I C 2.643 178.739 176.117 -0.036 0.000 1.091 116 I CA 1.229 62.539 61.300 0.017 0.000 1.368 116 I CB -0.811 37.177 38.000 -0.020 0.000 1.058 116 I HN 0.051 nan 8.210 nan 0.000 0.410 117 A N 0.526 123.334 122.820 -0.020 0.000 1.892 117 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 117 A C 2.217 179.782 177.584 -0.032 0.000 1.188 117 A CA 1.979 53.992 52.037 -0.040 0.000 0.631 117 A CB -0.697 18.289 19.000 -0.023 0.000 0.822 117 A HN 0.471 nan 8.150 nan 0.000 0.447 118 E N -0.312 119.900 120.200 0.019 0.000 2.058 118 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 118 E C 1.481 178.093 176.600 0.019 0.000 0.997 118 E CA 1.290 57.711 56.400 0.034 0.000 0.801 118 E CB -0.267 29.483 29.700 0.083 0.000 0.746 118 E HN 0.534 nan 8.360 nan 0.000 0.450 119 D N 0.191 120.591 120.400 0.001 0.000 2.264 119 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 119 D C 1.651 177.902 176.300 -0.083 0.000 0.966 119 D CA 0.855 54.849 54.000 -0.011 0.000 0.864 119 D CB 0.128 40.913 40.800 -0.024 0.000 0.933 119 D HN 0.189 nan 8.370 nan 0.000 0.499 120 L N -1.065 120.016 121.223 -0.236 0.000 2.693 120 L HA 0.258 4.598 4.340 -0.000 0.000 0.235 120 L C 1.209 178.007 176.870 -0.121 0.000 1.127 120 L CA 0.101 54.571 54.840 -0.617 0.000 0.914 120 L CB 0.276 41.834 42.059 -0.834 0.000 1.193 120 L HN -0.008 nan 8.230 nan 0.000 0.502 121 G N 1.426 110.238 108.800 0.020 0.000 2.249 121 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.273 121 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.273 121 G C 0.188 175.112 174.900 0.040 0.000 1.036 121 G CA 0.350 45.501 45.100 0.087 0.000 0.824 121 G HN 0.504 nan 8.290 nan 0.000 0.504 122 C N -1.761 117.522 119.300 -0.028 0.000 2.771 122 C HA 0.875 5.335 4.460 -0.000 0.000 0.333 122 C C 0.822 175.775 174.990 -0.063 0.000 1.267 122 C CA -1.765 57.245 59.018 -0.014 0.000 1.721 122 C CB 1.214 28.945 27.740 -0.016 0.000 2.222 122 C HN 0.452 nan 8.230 nan 0.000 0.485 123 H N 1.231 120.306 119.070 0.008 0.000 2.757 123 H HA 0.113 4.669 4.556 -0.000 0.000 0.370 123 H C 1.261 176.583 175.328 -0.010 0.000 1.172 123 H CA 0.279 56.330 56.048 0.004 0.000 1.426 123 H CB 0.794 30.561 29.762 0.009 0.000 1.438 123 H HN 0.668 nan 8.280 nan 0.000 0.612 124 M N 0.838 120.506 119.600 0.113 0.000 2.202 124 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 124 M C 1.504 177.832 176.300 0.047 0.000 1.063 124 M CA 1.194 56.525 55.300 0.052 0.000 1.097 124 M CB -0.766 31.857 32.600 0.039 0.000 1.382 124 M HN 0.570 nan 8.290 nan 0.000 0.413 125 D N 0.728 121.172 120.400 0.074 0.000 2.309 125 D HA -0.146 4.493 4.640 -0.000 0.000 0.212 125 D C 0.849 177.165 176.300 0.026 0.000 0.968 125 D CA 0.971 54.992 54.000 0.035 0.000 0.882 125 D CB -0.025 40.782 40.800 0.012 0.000 0.918 125 D HN 0.267 nan 8.370 nan 0.000 0.503 126 D N -0.743 119.680 120.400 0.038 0.000 2.339 126 D HA 0.059 4.699 4.640 -0.000 0.000 0.217 126 D C -0.293 176.001 176.300 -0.010 0.000 1.050 126 D CA 0.108 54.118 54.000 0.017 0.000 0.856 126 D CB 0.975 41.791 40.800 0.027 0.000 0.922 126 D HN 0.032 nan 8.370 nan 0.000 0.518 127 V N 1.342 121.249 119.914 -0.011 0.000 2.443 127 V HA 0.290 4.409 4.120 -0.000 0.000 0.293 127 V C -0.429 175.654 176.094 -0.019 0.000 1.021 127 V CA -0.978 61.307 62.300 -0.026 0.000 0.848 127 V CB 1.817 33.619 31.823 -0.035 0.000 0.998 127 V HN -0.118 nan 8.190 nan 0.000 0.424 128 N N 3.239 121.927 118.700 -0.019 0.000 2.342 128 N HA 0.750 5.489 4.740 -0.000 0.000 0.293 128 N C -1.306 174.195 175.510 -0.015 0.000 1.026 128 N CA -0.276 52.765 53.050 -0.014 0.000 0.857 128 N CB 2.014 40.496 38.487 -0.008 0.000 1.256 128 N HN 0.409 nan 8.380 nan 0.000 0.484 129 V N 3.150 123.055 119.914 -0.015 0.000 2.638 129 V HA 0.551 4.671 4.120 -0.000 0.000 0.306 129 V C -0.513 175.576 176.094 -0.009 0.000 1.052 129 V CA -0.780 61.513 62.300 -0.012 0.000 0.885 129 V CB 1.655 33.469 31.823 -0.014 0.000 0.999 129 V HN 0.790 nan 8.190 nan 0.000 0.424 130 K N 3.166 123.564 120.400 -0.004 0.000 2.495 130 K HA 0.991 5.311 4.320 -0.000 0.000 0.268 130 K C -1.215 175.386 176.600 0.000 0.000 1.008 130 K CA -0.900 55.385 56.287 -0.003 0.000 0.882 130 K CB 2.865 35.364 32.500 -0.001 0.000 1.443 130 K HN 0.825 nan 8.250 nan 0.000 0.447 131 A N 0.580 123.401 122.820 0.001 0.000 2.449 131 A HA 0.679 4.999 4.320 -0.000 0.000 0.302 131 A C -1.216 176.368 177.584 -0.000 0.000 1.048 131 A CA -0.633 51.405 52.037 0.002 0.000 0.708 131 A CB 2.200 21.203 19.000 0.006 0.000 1.274 131 A HN 0.694 nan 8.150 nan 0.000 0.410 132 T N 0.129 114.682 114.554 -0.002 0.000 2.896 132 T HA 0.751 5.101 4.350 -0.000 0.000 0.297 132 T C 0.116 174.809 174.700 -0.012 0.000 1.108 132 T CA 0.350 62.447 62.100 -0.005 0.000 1.004 132 T CB 1.474 70.340 68.868 -0.004 0.000 1.159 132 T HN 1.451 nan 8.240 nan 0.000 0.499 133 T N -0.722 113.825 114.554 -0.013 0.000 2.923 133 T HA 0.540 4.889 4.350 -0.000 0.000 0.281 133 T C 0.758 175.439 174.700 -0.031 0.000 0.995 133 T CA -0.113 61.975 62.100 -0.020 0.000 0.985 133 T CB 1.041 69.903 68.868 -0.010 0.000 1.114 133 T HN 0.699 nan 8.240 nan 0.000 0.548 134 T N -1.332 113.195 114.554 -0.045 0.000 3.275 134 T HA 0.268 4.618 4.350 -0.000 0.000 0.265 134 T C -0.040 174.640 174.700 -0.034 0.000 0.978 134 T CA -0.677 61.394 62.100 -0.050 0.000 0.923 134 T CB -0.741 68.074 68.868 -0.088 0.000 1.126 134 T HN 0.769 nan 8.240 nan 0.000 0.538 135 E N 2.220 122.408 120.200 -0.020 0.000 2.199 135 E HA -0.232 4.118 4.350 -0.000 0.000 0.208 135 E C 0.029 176.625 176.600 -0.007 0.000 1.310 135 E CA 0.505 56.899 56.400 -0.010 0.000 0.709 135 E CB -1.294 28.401 29.700 -0.009 0.000 1.127 135 E HN 0.650 nan 8.360 nan 0.000 0.354 136 K N -2.689 117.708 120.400 -0.006 0.000 3.349 136 K HA -0.208 4.112 4.320 -0.000 0.000 0.310 136 K C 0.361 176.959 176.600 -0.003 0.000 1.267 136 K CA 1.126 57.414 56.287 0.003 0.000 0.920 136 K CB -1.855 30.651 32.500 0.010 0.000 1.240 136 K HN 0.433 nan 8.250 nan 0.000 0.453 137 L N 0.421 121.632 121.223 -0.020 0.000 2.325 137 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 137 L C 1.213 178.052 176.870 -0.052 0.000 1.023 137 L CA 0.203 55.030 54.840 -0.022 0.000 0.811 137 L CB 1.775 43.822 42.059 -0.021 0.000 1.249 137 L HN 0.385 nan 8.230 nan 0.000 0.431 138 G N 1.708 110.492 108.800 -0.026 0.000 2.782 138 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.228 138 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.228 138 G C 0.021 174.898 174.900 -0.038 0.000 1.372 138 G CA 0.257 45.333 45.100 -0.040 0.000 0.862 138 G HN 0.856 nan 8.290 nan 0.000 0.547 139 F N -0.800 119.171 119.950 0.036 0.000 2.451 139 F HA 0.114 4.641 4.527 -0.000 0.000 0.299 139 F C 2.486 178.312 175.800 0.044 0.000 1.101 139 F CA 1.796 59.818 58.000 0.037 0.000 1.436 139 F CB -0.681 38.334 39.000 0.024 0.000 1.074 139 F HN 0.771 nan 8.300 nan 0.000 0.553 140 T N -2.436 111.743 114.554 -0.624 0.000 2.894 140 T HA 0.167 4.517 4.350 -0.000 0.000 0.258 140 T C 2.214 176.856 174.700 -0.096 0.000 1.043 140 T CA 0.710 62.612 62.100 -0.330 0.000 1.141 140 T CB -1.111 67.466 68.868 -0.484 0.000 0.873 140 T HN 0.324 nan 8.240 nan 0.000 0.449 141 G N 1.569 110.302 108.800 -0.112 0.000 2.432 141 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.219 141 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.219 141 G C 1.852 176.768 174.900 0.026 0.000 1.135 141 G CA 0.156 45.236 45.100 -0.032 0.000 0.767 141 G HN 0.519 nan 8.290 nan 0.000 0.550 142 R N -0.107 120.424 120.500 0.052 0.000 2.299 142 R HA 0.201 4.541 4.340 -0.000 0.000 0.197 142 R C 1.562 177.941 176.300 0.132 0.000 0.971 142 R CA 0.496 56.648 56.100 0.086 0.000 1.030 142 R CB 0.174 30.532 30.300 0.097 0.000 0.932 142 R HN 0.387 nan 8.270 nan 0.000 0.477 143 G N 1.557 110.464 108.800 0.180 0.000 2.142 143 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.225 143 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.225 143 G C 0.320 175.495 174.900 0.457 0.000 1.015 143 G CA 0.150 45.425 45.100 0.293 0.000 0.716 143 G HN 0.403 nan 8.290 nan 0.000 0.508 144 E N -0.794 119.640 120.200 0.391 0.000 2.340 144 E HA 0.412 4.762 4.350 -0.000 0.000 0.194 144 E C 1.487 178.262 176.600 0.291 0.000 0.996 144 E CA 0.742 57.364 56.400 0.371 0.000 0.869 144 E CB 0.482 30.349 29.700 0.277 0.000 0.835 144 E HN 0.849 nan 8.360 nan 0.000 0.493 145 G N -0.007 108.880 108.800 0.146 0.000 2.488 145 G HA2 0.522 4.482 3.960 -0.000 0.000 0.301 145 G HA3 0.522 4.482 3.960 -0.000 0.000 0.301 145 G C -1.678 173.044 174.900 -0.297 0.000 1.339 145 G CA -0.865 44.028 45.100 -0.345 0.000 0.803 145 G HN -0.024 nan 8.290 nan 0.000 0.482 146 I N 0.450 120.816 120.570 -0.341 0.000 2.545 146 I HA 0.669 4.839 4.170 -0.000 0.000 0.292 146 I C 0.216 176.268 176.117 -0.109 0.000 1.040 146 I CA -0.939 60.244 61.300 -0.195 0.000 1.068 146 I CB 2.181 40.037 38.000 -0.240 0.000 1.251 146 I HN 0.771 nan 8.210 nan 0.000 0.424 147 A N 4.410 127.181 122.820 -0.081 0.000 2.384 147 A HA 0.820 5.140 4.320 -0.000 0.000 0.312 147 A C -1.359 176.143 177.584 -0.137 0.000 1.113 147 A CA -0.497 51.459 52.037 -0.135 0.000 0.779 147 A CB 1.889 20.899 19.000 0.018 0.000 1.307 147 A HN 0.805 nan 8.150 nan 0.000 0.436 148 C N 0.891 120.054 119.300 -0.228 0.000 2.686 148 C HA 0.695 5.155 4.460 -0.000 0.000 0.318 148 C C -1.008 173.965 174.990 -0.029 0.000 1.160 148 C CA -0.416 58.543 59.018 -0.099 0.000 1.396 148 C CB 0.825 28.508 27.740 -0.096 0.000 1.924 148 C HN 0.902 nan 8.230 nan 0.000 0.471 149 E N 2.616 122.867 120.200 0.086 0.000 2.207 149 E HA 0.730 5.080 4.350 -0.000 0.000 0.270 149 E C -0.642 175.951 176.600 -0.012 0.000 0.927 149 E CA -0.427 56.041 56.400 0.115 0.000 0.799 149 E CB 2.174 31.990 29.700 0.194 0.000 1.172 149 E HN 0.877 nan 8.360 nan 0.000 0.404 150 A N 1.460 124.206 122.820 -0.123 0.000 2.515 150 A HA 0.664 4.983 4.320 -0.000 0.000 0.298 150 A C -0.890 176.616 177.584 -0.129 0.000 1.059 150 A CA -0.716 51.262 52.037 -0.099 0.000 0.698 150 A CB 1.483 20.435 19.000 -0.081 0.000 1.289 150 A HN 0.366 nan 8.150 nan 0.000 0.404 151 V N -1.762 118.133 119.914 -0.031 0.000 2.962 151 V HA 1.028 5.148 4.120 -0.000 0.000 0.313 151 V C -0.201 175.898 176.094 0.008 0.000 1.099 151 V CA -0.296 62.017 62.300 0.021 0.000 0.971 151 V CB 1.195 33.066 31.823 0.080 0.000 1.028 151 V HN 2.324 nan 8.190 nan 0.000 0.430 152 A N 3.242 126.073 122.820 0.018 0.000 2.539 152 A HA 0.926 5.246 4.320 -0.000 0.000 0.296 152 A C -1.806 175.793 177.584 0.026 0.000 1.073 152 A CA -0.635 51.407 52.037 0.007 0.000 0.700 152 A CB 1.952 20.945 19.000 -0.011 0.000 1.296 152 A HN 1.295 nan 8.150 nan 0.000 0.405 153 L N 1.569 122.810 121.223 0.031 0.000 2.376 153 L HA 0.692 5.032 4.340 -0.000 0.000 0.275 153 L C -1.033 175.883 176.870 0.076 0.000 0.987 153 L CA -0.198 54.673 54.840 0.051 0.000 0.828 153 L CB 1.317 43.404 42.059 0.047 0.000 1.249 153 L HN 0.694 nan 8.230 nan 0.000 0.409 154 L N 4.865 126.150 121.223 0.104 0.000 2.330 154 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 154 L C -0.588 176.409 176.870 0.212 0.000 1.013 154 L CA -0.772 54.175 54.840 0.179 0.000 0.816 154 L CB 2.161 44.324 42.059 0.173 0.000 1.287 154 L HN 0.446 nan 8.230 nan 0.000 0.435 155 I N 2.153 122.861 120.570 0.230 0.000 2.321 155 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 155 I C 0.161 176.377 176.117 0.164 0.000 0.998 155 I CA -0.282 61.118 61.300 0.167 0.000 1.227 155 I CB 1.423 39.491 38.000 0.113 0.000 1.368 155 I HN 0.556 nan 8.210 nan 0.000 0.466 156 K N 0.000 120.444 120.400 0.074 0.000 2.780 156 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 156 K CA 0.000 56.176 56.287 -0.185 0.000 0.838 156 K CB 0.000 32.416 32.500 -0.140 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543