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 1lvh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFXLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQKQ K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.966 176.300 -0.557 0.000 1.140 1 M CA 0.000 55.155 55.300 -0.241 0.000 0.988 1 M CB 0.000 32.396 32.600 -0.340 0.000 1.302 2 F N 3.013 122.188 119.950 -1.291 0.000 2.506 2 F HA 0.520 5.066 4.527 0.032 0.000 0.351 2 F C 0.608 176.075 175.800 -0.555 0.000 1.136 2 F CA -0.137 57.087 58.000 -1.294 0.000 1.298 2 F CB 0.352 38.219 39.000 -1.887 0.000 1.145 2 F HN 0.556 nan 8.300 nan 0.000 0.593 3 K N 1.850 122.131 120.400 -0.198 0.000 2.354 3 K HA 0.497 4.837 4.320 0.032 0.000 0.194 3 K C -0.126 176.471 176.600 -0.006 0.000 1.038 3 K CA 0.461 56.673 56.287 -0.126 0.000 1.052 3 K CB 0.625 33.089 32.500 -0.059 0.000 0.861 3 K HN 0.778 nan 8.250 nan 0.000 0.535 4 A N 0.335 123.215 122.820 0.099 0.000 2.604 4 A HA 0.609 4.948 4.320 0.032 0.000 0.295 4 A C -1.380 176.261 177.584 0.095 0.000 1.067 4 A CA -0.603 51.499 52.037 0.108 0.000 0.683 4 A CB 1.677 20.728 19.000 0.085 0.000 1.281 4 A HN -0.127 nan 8.150 nan 0.000 0.407 5 V N 1.794 121.751 119.914 0.072 0.000 2.487 5 V HA 0.461 4.601 4.120 0.032 0.000 0.298 5 V C -0.657 175.450 176.094 0.022 0.000 1.028 5 V CA -0.291 61.962 62.300 -0.078 0.000 0.860 5 V CB 1.351 33.081 31.823 -0.155 0.000 0.991 5 V HN 0.694 nan 8.190 nan 0.000 0.427 6 L N 5.405 126.614 121.223 -0.023 0.000 2.265 6 L HA 0.595 4.955 4.340 0.032 0.000 0.289 6 L C -0.573 176.387 176.870 0.150 0.000 1.033 6 L CA -0.061 54.897 54.840 0.197 0.000 0.814 6 L CB 0.623 42.886 42.059 0.341 0.000 1.203 6 L HN 0.410 nan 8.230 nan 0.000 0.423 10 D N 1.135 121.572 120.400 0.063 0.000 2.417 10 D HA 0.443 5.103 4.640 0.032 0.000 0.250 10 D C 1.458 177.801 176.300 0.072 0.000 1.166 10 D CA 2.156 56.192 54.000 0.059 0.000 0.881 10 D CB 0.774 41.646 40.800 0.121 0.000 1.164 10 D HN 1.021 nan 8.370 nan 0.000 0.467 11 G N 1.699 110.517 108.800 0.030 0.000 2.217 11 G HA2 -0.272 3.708 3.960 0.032 0.000 0.246 11 G HA3 -0.272 3.708 3.960 0.032 0.000 0.246 11 G C 0.789 175.830 174.900 0.234 0.000 0.990 11 G CA 0.322 45.524 45.100 0.170 0.000 0.627 11 G HN 0.519 nan 8.290 nan 0.000 0.522 12 V N 0.135 120.111 119.914 0.103 0.000 3.134 12 V HA 0.368 4.508 4.120 0.032 0.000 0.222 12 V C 2.385 178.574 176.094 0.157 0.000 1.247 12 V CA 1.125 63.583 62.300 0.263 0.000 1.281 12 V CB -0.276 31.724 31.823 0.296 0.000 1.169 12 V HN 0.245 nan 8.190 nan 0.000 0.512 13 I N -0.340 120.256 120.570 0.044 0.000 2.333 13 I HA 0.016 4.205 4.170 0.032 0.000 0.246 13 I C 1.189 177.139 176.117 -0.280 0.000 1.106 13 I CA 1.683 62.987 61.300 0.007 0.000 1.411 13 I CB 0.412 38.441 38.000 0.049 0.000 1.082 13 I HN 0.445 nan 8.210 nan 0.000 0.420 14 T N -1.676 112.555 114.554 -0.538 0.000 2.661 14 T HA 0.091 4.461 4.350 0.032 0.000 0.305 14 T C -2.021 172.348 174.700 -0.552 0.000 1.441 14 T CA -0.752 60.942 62.100 -0.677 0.000 0.999 14 T CB 1.514 70.280 68.868 -0.170 0.000 1.650 14 T HN 0.109 nan 8.240 nan 0.000 0.489 15 D N 0.547 120.851 120.400 -0.161 0.000 2.278 15 D HA 0.448 5.107 4.640 0.032 0.000 0.245 15 D C 0.719 177.146 176.300 0.211 0.000 1.052 15 D CA -0.156 53.886 54.000 0.071 0.000 0.834 15 D CB 2.072 42.997 40.800 0.208 0.000 1.194 15 D HN 0.703 nan 8.370 nan 0.000 0.481 16 T N 0.264 114.969 114.554 0.253 0.000 2.954 16 T HA 0.214 4.583 4.350 0.032 0.000 0.252 16 T C 1.899 176.830 174.700 0.385 0.000 0.983 16 T CA 0.597 62.939 62.100 0.403 0.000 0.941 16 T CB 0.152 69.225 68.868 0.342 0.000 1.141 16 T HN 0.290 nan 8.240 nan 0.000 0.500 17 A N 2.293 125.300 122.820 0.313 0.000 1.903 17 A HA -0.215 4.125 4.320 0.032 0.000 0.219 17 A C 2.257 180.019 177.584 0.297 0.000 1.191 17 A CA 2.440 54.663 52.037 0.308 0.000 0.638 17 A CB -1.016 18.103 19.000 0.199 0.000 0.823 17 A HN 0.564 nan 8.150 nan 0.000 0.451 18 E N -0.928 119.381 120.200 0.182 0.000 2.110 18 E HA -0.182 4.187 4.350 0.032 0.000 0.193 18 E C 1.623 178.315 176.600 0.154 0.000 0.988 18 E CA 1.663 58.148 56.400 0.142 0.000 0.804 18 E CB -0.518 29.147 29.700 -0.057 0.000 0.745 18 E HN 0.766 nan 8.360 nan 0.000 0.458 19 Y N -1.095 119.324 120.300 0.198 0.000 2.242 19 Y HA -0.120 4.449 4.550 0.031 0.000 0.291 19 Y C 2.300 178.322 175.900 0.205 0.000 1.137 19 Y CA 1.592 59.782 58.100 0.151 0.000 1.181 19 Y CB -0.224 38.284 38.460 0.080 0.000 0.989 19 Y HN 0.257 nan 8.280 nan 0.000 0.527 20 H N -1.836 117.491 119.070 0.429 0.000 2.357 20 H HA -0.177 4.398 4.556 0.031 0.000 0.301 20 H C 1.884 177.393 175.328 0.301 0.000 1.082 20 H CA 1.533 57.694 56.048 0.189 0.000 1.342 20 H CB -0.265 29.545 29.762 0.080 0.000 1.389 20 H HN 0.263 nan 8.280 nan 0.000 0.511 21 F N 1.936 122.085 119.950 0.332 0.000 2.069 21 F HA -0.203 4.344 4.527 0.033 0.000 0.298 21 F C 2.150 178.106 175.800 0.259 0.000 1.113 21 F CA 1.563 59.745 58.000 0.302 0.000 1.214 21 F CB -0.366 38.754 39.000 0.200 0.000 0.978 21 F HN -0.102 nan 8.300 nan 0.000 0.474 22 R N 0.151 120.644 120.500 -0.012 0.000 2.096 22 R HA -0.117 4.242 4.340 0.032 0.000 0.235 22 R C 2.485 178.757 176.300 -0.046 0.000 1.127 22 R CA 1.295 57.294 56.100 -0.167 0.000 0.968 22 R CB -0.872 29.405 30.300 -0.038 0.000 0.861 22 R HN 0.415 nan 8.270 nan 0.000 0.440 23 A N 0.288 123.133 122.820 0.042 0.000 1.877 23 A HA -0.183 4.156 4.320 0.032 0.000 0.216 23 A C 1.848 179.415 177.584 -0.028 0.000 1.186 23 A CA 1.157 53.180 52.037 -0.025 0.000 0.620 23 A CB -0.919 18.040 19.000 -0.068 0.000 0.822 23 A HN 0.480 nan 8.150 nan 0.000 0.443 24 W N -0.271 121.076 121.300 0.078 0.000 2.358 24 W HA -0.121 4.553 4.660 0.023 0.000 0.303 24 W C 2.420 178.953 176.519 0.024 0.000 1.208 24 W CA 1.420 58.811 57.345 0.077 0.000 1.274 24 W CB 0.058 29.611 29.460 0.155 0.000 1.138 24 W HN 0.284 nan 8.180 nan 0.000 0.515 25 K N 0.353 120.860 120.400 0.179 0.000 2.148 25 K HA -0.125 4.214 4.320 0.032 0.000 0.204 25 K C 2.075 178.683 176.600 0.013 0.000 1.050 25 K CA 1.408 57.703 56.287 0.012 0.000 0.942 25 K CB -0.245 32.093 32.500 -0.270 0.000 0.724 25 K HN 0.074 nan 8.250 nan 0.000 0.446 26 A N 0.659 123.485 122.820 0.010 0.000 1.970 26 A HA -0.062 4.277 4.320 0.032 0.000 0.216 26 A C 1.932 179.534 177.584 0.031 0.000 1.170 26 A CA 0.804 52.843 52.037 0.004 0.000 0.645 26 A CB -0.398 18.595 19.000 -0.012 0.000 0.816 26 A HN 0.343 nan 8.150 nan 0.000 0.447 27 L N -0.096 121.169 121.223 0.070 0.000 2.005 27 L HA 0.003 4.362 4.340 0.032 0.000 0.207 27 L C 2.671 179.600 176.870 0.097 0.000 1.072 27 L CA 2.151 57.045 54.840 0.089 0.000 0.744 27 L CB -0.870 41.283 42.059 0.156 0.000 0.895 27 L HN 0.324 nan 8.230 nan 0.000 0.433 28 A N -0.435 122.462 122.820 0.127 0.000 1.873 28 A HA -0.296 4.043 4.320 0.032 0.000 0.218 28 A C 2.149 179.756 177.584 0.037 0.000 1.193 28 A CA 2.207 54.292 52.037 0.080 0.000 0.629 28 A CB -0.903 18.138 19.000 0.069 0.000 0.826 28 A HN 0.639 nan 8.150 nan 0.000 0.447 29 E N -0.838 119.378 120.200 0.027 0.000 2.160 29 E HA -0.218 4.151 4.350 0.032 0.000 0.195 29 E C 2.039 178.646 176.600 0.012 0.000 0.991 29 E CA 1.103 57.509 56.400 0.010 0.000 0.810 29 E CB -0.152 29.549 29.700 0.001 0.000 0.742 29 E HN 0.801 nan 8.360 nan 0.000 0.466 30 E N 0.877 121.088 120.200 0.019 0.000 2.110 30 E HA -0.166 4.203 4.350 0.032 0.000 0.193 30 E C 1.692 178.302 176.600 0.017 0.000 0.988 30 E CA 1.037 57.447 56.400 0.015 0.000 0.804 30 E CB 0.020 29.730 29.700 0.017 0.000 0.745 30 E HN 0.390 nan 8.360 nan 0.000 0.458 31 I N -3.627 116.957 120.570 0.024 0.000 3.874 31 I HA 0.423 4.612 4.170 0.032 0.000 0.331 31 I C 0.898 177.024 176.117 0.016 0.000 1.489 31 I CA 0.273 61.587 61.300 0.023 0.000 1.187 31 I CB 0.195 38.215 38.000 0.035 0.000 1.150 31 I HN 0.115 nan 8.210 nan 0.000 0.412 32 G N 2.366 111.171 108.800 0.010 0.000 2.187 32 G HA2 -0.280 3.699 3.960 0.032 0.000 0.261 32 G HA3 -0.280 3.699 3.960 0.032 0.000 0.261 32 G C 0.099 174.996 174.900 -0.006 0.000 1.000 32 G CA 0.309 45.410 45.100 0.002 0.000 0.718 32 G HN 0.584 nan 8.290 nan 0.000 0.519 33 I N 1.199 121.765 120.570 -0.007 0.000 2.325 33 I HA 0.249 4.439 4.170 0.032 0.000 0.291 33 I C -0.027 176.062 176.117 -0.047 0.000 1.019 33 I CA -0.751 60.531 61.300 -0.029 0.000 1.302 33 I CB 0.737 38.719 38.000 -0.030 0.000 1.401 33 I HN 0.045 nan 8.210 nan 0.000 0.485 34 N N 4.484 123.146 118.700 -0.064 0.000 2.443 34 N HA 0.539 5.299 4.740 0.032 0.000 0.293 34 N C 0.694 176.130 175.510 -0.125 0.000 1.159 34 N CA -0.108 52.901 53.050 -0.068 0.000 0.904 34 N CB 2.046 40.507 38.487 -0.043 0.000 1.214 34 N HN 0.880 nan 8.380 nan 0.000 0.513 35 G N -0.904 107.826 108.800 -0.117 0.000 2.192 35 G HA2 -0.232 3.747 3.960 0.032 0.000 0.193 35 G HA3 -0.232 3.747 3.960 0.032 0.000 0.193 35 G C -0.309 174.443 174.900 -0.246 0.000 0.999 35 G CA -0.370 44.624 45.100 -0.177 0.000 0.659 35 G HN 0.413 nan 8.290 nan 0.000 0.503 36 V N 3.343 123.161 119.914 -0.159 0.000 2.153 36 V HA 0.449 4.589 4.120 0.032 0.000 0.250 36 V C 0.290 176.544 176.094 0.266 0.000 1.334 36 V CA 0.237 62.555 62.300 0.029 0.000 1.249 36 V CB -0.092 31.785 31.823 0.089 0.000 1.371 36 V HN 0.554 nan 8.190 nan 0.000 0.498 37 D N 2.332 122.925 120.400 0.323 0.000 2.449 37 D HA 0.259 4.919 4.640 0.032 0.000 0.250 37 D C 0.331 176.865 176.300 0.390 0.000 1.050 37 D CA -1.373 52.857 54.000 0.382 0.000 1.024 37 D CB 0.918 41.843 40.800 0.209 0.000 1.218 37 D HN 0.148 nan 8.370 nan 0.000 0.566 38 R N 0.464 121.121 120.500 0.262 0.000 2.853 38 R HA 0.050 4.409 4.340 0.032 0.000 0.238 38 R C 0.194 176.464 176.300 -0.049 0.000 1.538 38 R CA 0.501 56.493 56.100 -0.179 0.000 1.166 38 R CB -0.438 29.747 30.300 -0.192 0.000 1.201 38 R HN 0.647 nan 8.270 nan 0.000 0.606 39 Q N 1.412 121.208 119.800 -0.005 0.000 2.036 39 Q HA -0.133 4.226 4.340 0.032 0.000 0.154 39 Q C 0.486 176.519 176.000 0.055 0.000 0.671 39 Q CA -0.216 55.602 55.803 0.025 0.000 0.878 39 Q CB -0.585 28.197 28.738 0.073 0.000 1.138 39 Q HN 0.460 nan 8.270 nan 0.000 0.321 40 F N 2.941 122.888 119.950 -0.005 0.000 2.146 40 F HA 0.004 4.550 4.527 0.030 0.000 0.298 40 F C 1.844 177.632 175.800 -0.019 0.000 1.096 40 F CA 2.097 60.096 58.000 -0.002 0.000 1.275 40 F CB -0.261 38.756 39.000 0.029 0.000 1.008 40 F HN 0.243 nan 8.300 nan 0.000 0.480 41 N N 0.608 119.313 118.700 0.008 0.000 2.272 41 N HA -0.212 4.547 4.740 0.032 0.000 0.185 41 N C 1.541 176.929 175.510 -0.203 0.000 1.014 41 N CA 1.328 54.324 53.050 -0.090 0.000 0.870 41 N CB -0.201 38.245 38.487 -0.068 0.000 0.975 41 N HN 0.395 nan 8.380 nan 0.000 0.433 42 E N 0.693 120.779 120.200 -0.191 0.000 2.267 42 E HA -0.168 4.201 4.350 0.032 0.000 0.197 42 E C 1.344 177.832 176.600 -0.186 0.000 0.998 42 E CA 0.881 57.186 56.400 -0.157 0.000 0.830 42 E CB -0.112 29.518 29.700 -0.116 0.000 0.751 42 E HN 0.651 nan 8.360 nan 0.000 0.491 43 Q N -0.343 119.277 119.800 -0.300 0.000 2.403 43 Q HA 0.132 4.491 4.340 0.032 0.000 0.203 43 Q C 1.554 177.347 176.000 -0.345 0.000 0.932 43 Q CA 0.081 55.690 55.803 -0.323 0.000 0.945 43 Q CB 0.341 28.824 28.738 -0.424 0.000 1.045 43 Q HN 0.208 nan 8.270 nan 0.000 0.511 44 L N 0.225 121.244 121.223 -0.339 0.000 2.667 44 L HA 0.189 4.549 4.340 0.032 0.000 0.232 44 L C 0.111 176.901 176.870 -0.133 0.000 1.138 44 L CA 0.044 54.717 54.840 -0.278 0.000 0.921 44 L CB 0.226 42.090 42.059 -0.325 0.000 1.180 44 L HN -0.020 nan 8.230 nan 0.000 0.487 45 K N 0.458 120.792 120.400 -0.110 0.000 2.205 45 K HA 0.414 4.754 4.320 0.032 0.000 0.279 45 K C 0.997 177.567 176.600 -0.051 0.000 1.027 45 K CA 0.280 56.532 56.287 -0.058 0.000 0.932 45 K CB 1.310 33.783 32.500 -0.044 0.000 1.032 45 K HN 0.117 nan 8.250 nan 0.000 0.466 46 G N 0.898 109.678 108.800 -0.034 0.000 2.168 46 G HA2 -0.234 3.745 3.960 0.032 0.000 0.257 46 G HA3 -0.234 3.745 3.960 0.032 0.000 0.257 46 G C -0.012 174.870 174.900 -0.029 0.000 0.997 46 G CA 0.254 45.340 45.100 -0.024 0.000 0.708 46 G HN 0.356 nan 8.290 nan 0.000 0.520 47 V N 0.349 120.239 119.914 -0.040 0.000 2.881 47 V HA 0.796 4.935 4.120 0.032 0.000 0.316 47 V C 1.012 177.098 176.094 -0.013 0.000 1.070 47 V CA -0.202 62.075 62.300 -0.038 0.000 0.976 47 V CB 1.891 33.670 31.823 -0.074 0.000 1.038 47 V HN 0.910 nan 8.190 nan 0.000 0.446 48 S N 1.982 117.686 115.700 0.006 0.000 2.603 48 S HA 0.287 4.776 4.470 0.032 0.000 0.268 48 S C 0.931 175.578 174.600 0.078 0.000 1.317 48 S CA -0.221 58.001 58.200 0.036 0.000 1.012 48 S CB 0.875 64.103 63.200 0.047 0.000 0.926 48 S HN 0.679 nan 8.310 nan 0.000 0.539 49 R N 0.402 120.974 120.500 0.120 0.000 2.120 49 R HA -0.090 4.269 4.340 0.032 0.000 0.234 49 R C 1.600 178.029 176.300 0.215 0.000 1.123 49 R CA 1.632 57.881 56.100 0.248 0.000 0.975 49 R CB -0.253 30.149 30.300 0.171 0.000 0.866 49 R HN 0.790 nan 8.270 nan 0.000 0.446 50 E N 0.284 120.581 120.200 0.163 0.000 2.046 50 E HA -0.133 4.237 4.350 0.032 0.000 0.190 50 E C 1.544 178.299 176.600 0.259 0.000 0.982 50 E CA 1.414 57.966 56.400 0.254 0.000 0.800 50 E CB -0.137 29.750 29.700 0.313 0.000 0.756 50 E HN 0.281 nan 8.360 nan 0.000 0.449 51 D N -0.193 120.290 120.400 0.137 0.000 2.144 51 D HA -0.081 4.579 4.640 0.032 0.000 0.199 51 D C 1.905 178.200 176.300 -0.007 0.000 0.984 51 D CA 1.007 55.048 54.000 0.069 0.000 0.834 51 D CB -0.296 40.517 40.800 0.023 0.000 0.955 51 D HN -0.006 nan 8.370 nan 0.000 0.465 52 S N 0.366 116.015 115.700 -0.085 0.000 2.356 52 S HA -0.116 4.373 4.470 0.032 0.000 0.223 52 S C 1.829 176.171 174.600 -0.429 0.000 1.032 52 S CA 0.384 58.387 58.200 -0.328 0.000 1.005 52 S CB -0.257 62.653 63.200 -0.484 0.000 0.867 52 S HN 0.186 nan 8.310 nan 0.000 0.449 53 L N 1.938 122.975 121.223 -0.310 0.000 2.083 53 L HA -0.094 4.265 4.340 0.032 0.000 0.209 53 L C 2.276 179.178 176.870 0.054 0.000 1.083 53 L CA 1.842 56.583 54.840 -0.164 0.000 0.752 53 L CB -0.853 41.184 42.059 -0.036 0.000 0.899 53 L HN 0.168 nan 8.230 nan 0.000 0.433 54 Q N 0.064 119.969 119.800 0.174 0.000 2.084 54 Q HA -0.229 4.130 4.340 0.032 0.000 0.202 54 Q C 2.341 178.400 176.000 0.099 0.000 0.978 54 Q CA 1.925 57.846 55.803 0.198 0.000 0.844 54 Q CB -0.238 28.598 28.738 0.164 0.000 0.898 54 Q HN 0.503 nan 8.270 nan 0.000 0.426 55 K N -0.325 120.109 120.400 0.057 0.000 2.063 55 K HA -0.128 4.211 4.320 0.032 0.000 0.208 55 K C 1.983 178.714 176.600 0.217 0.000 1.048 55 K CA 1.545 57.898 56.287 0.109 0.000 0.928 55 K CB -0.216 32.302 32.500 0.029 0.000 0.713 55 K HN 0.303 nan 8.250 nan 0.000 0.442 56 I N 0.882 121.546 120.570 0.157 0.000 2.315 56 I HA -0.276 3.914 4.170 0.032 0.000 0.248 56 I C 2.052 178.178 176.117 0.015 0.000 1.117 56 I CA 0.999 62.342 61.300 0.072 0.000 1.404 56 I CB -0.161 37.842 38.000 0.004 0.000 1.071 56 I HN 0.159 nan 8.210 nan 0.000 0.419 57 L N 0.154 121.414 121.223 0.061 0.000 2.156 57 L HA -0.172 4.187 4.340 0.032 0.000 0.208 57 L C 1.809 178.703 176.870 0.039 0.000 1.095 57 L CA 0.978 55.856 54.840 0.063 0.000 0.770 57 L CB -0.571 41.561 42.059 0.121 0.000 0.914 57 L HN 0.209 nan 8.230 nan 0.000 0.439 58 D N 0.095 120.524 120.400 0.048 0.000 2.350 58 D HA -0.098 4.562 4.640 0.032 0.000 0.216 58 D C 2.268 178.576 176.300 0.012 0.000 0.968 58 D CA 0.804 54.825 54.000 0.035 0.000 0.894 58 D CB 0.102 40.933 40.800 0.051 0.000 0.909 58 D HN 0.312 nan 8.370 nan 0.000 0.520 59 L N -0.167 121.042 121.223 -0.022 0.000 2.156 59 L HA -0.008 4.351 4.340 0.032 0.000 0.208 59 L C 1.816 178.649 176.870 -0.061 0.000 1.095 59 L CA 0.913 55.704 54.840 -0.082 0.000 0.770 59 L CB -0.017 41.903 42.059 -0.232 0.000 0.914 59 L HN -0.041 nan 8.230 nan 0.000 0.439 60 A N -2.044 120.752 122.820 -0.040 0.000 2.538 60 A HA 0.105 4.445 4.320 0.032 0.000 0.269 60 A C 0.136 177.716 177.584 -0.007 0.000 1.231 60 A CA -0.273 51.748 52.037 -0.026 0.000 0.948 60 A CB 0.150 19.135 19.000 -0.025 0.000 1.110 60 A HN 0.383 nan 8.150 nan 0.000 0.529 61 D N -0.178 120.221 120.400 -0.001 0.000 2.701 61 D HA -0.165 4.494 4.640 0.032 0.000 0.235 61 D C 0.007 176.314 176.300 0.012 0.000 1.155 61 D CA 1.232 55.236 54.000 0.007 0.000 0.649 61 D CB -0.674 40.127 40.800 0.003 0.000 1.050 61 D HN 0.454 nan 8.370 nan 0.000 0.425 62 K N 1.207 121.619 120.400 0.020 0.000 2.297 62 K HA 0.156 4.496 4.320 0.032 0.000 0.286 62 K C 0.066 176.690 176.600 0.041 0.000 1.053 62 K CA -0.248 56.057 56.287 0.030 0.000 0.940 62 K CB 0.681 33.203 32.500 0.037 0.000 1.019 62 K HN -0.170 nan 8.250 nan 0.000 0.475 63 K N 2.765 123.187 120.400 0.035 0.000 2.164 63 K HA 0.544 4.883 4.320 0.032 0.000 0.258 63 K C -0.706 175.924 176.600 0.050 0.000 0.951 63 K CA -0.898 55.410 56.287 0.035 0.000 0.844 63 K CB 1.563 34.073 32.500 0.018 0.000 1.099 63 K HN 0.454 nan 8.250 nan 0.000 0.435 64 V N -2.255 117.697 119.914 0.063 0.000 3.120 64 V HA 0.517 4.657 4.120 0.032 0.000 0.303 64 V C -0.036 176.103 176.094 0.074 0.000 1.238 64 V CA -1.187 61.164 62.300 0.084 0.000 1.008 64 V CB 1.615 33.522 31.823 0.139 0.000 1.064 64 V HN 0.812 nan 8.190 nan 0.000 0.434 65 S N 2.012 117.755 115.700 0.071 0.000 2.579 65 S HA 0.543 5.033 4.470 0.032 0.000 0.275 65 S C 1.462 176.117 174.600 0.092 0.000 1.345 65 S CA 0.121 58.355 58.200 0.057 0.000 1.031 65 S CB 1.263 64.493 63.200 0.050 0.000 0.892 65 S HN 2.211 nan 8.310 nan 0.000 0.529 66 A N 0.792 123.646 122.820 0.056 0.000 2.076 66 A HA -0.116 4.223 4.320 0.032 0.000 0.220 66 A C 2.073 179.751 177.584 0.157 0.000 1.160 66 A CA 1.873 53.959 52.037 0.082 0.000 0.653 66 A CB -0.995 18.020 19.000 0.025 0.000 0.801 66 A HN 0.992 nan 8.150 nan 0.000 0.455 67 E N -0.174 120.091 120.200 0.109 0.000 2.016 67 E HA -0.151 4.219 4.350 0.032 0.000 0.190 67 E C 2.020 178.685 176.600 0.108 0.000 0.985 67 E CA 1.234 57.690 56.400 0.093 0.000 0.802 67 E CB -0.202 29.534 29.700 0.059 0.000 0.762 67 E HN 0.408 nan 8.360 nan 0.000 0.448 68 E N -0.352 119.914 120.200 0.110 0.000 2.204 68 E HA -0.168 4.201 4.350 0.032 0.000 0.195 68 E C 1.761 178.443 176.600 0.138 0.000 0.990 68 E CA 0.543 57.004 56.400 0.102 0.000 0.821 68 E CB -0.273 29.484 29.700 0.094 0.000 0.750 68 E HN 0.315 nan 8.360 nan 0.000 0.477 69 F N 1.605 121.577 119.950 0.037 0.000 2.113 69 F HA -0.129 4.405 4.527 0.011 0.000 0.297 69 F C 2.140 177.973 175.800 0.055 0.000 1.103 69 F CA 1.453 59.482 58.000 0.048 0.000 1.248 69 F CB 0.040 39.065 39.000 0.041 0.000 0.999 69 F HN -0.115 nan 8.300 nan 0.000 0.475 70 K N -0.336 120.145 120.400 0.134 0.000 2.147 70 K HA -0.200 4.139 4.320 0.032 0.000 0.205 70 K C 1.956 178.536 176.600 -0.034 0.000 1.049 70 K CA 1.490 57.794 56.287 0.029 0.000 0.936 70 K CB -0.220 32.337 32.500 0.095 0.000 0.722 70 K HN 0.157 nan 8.250 nan 0.000 0.446 71 E N 1.156 121.353 120.200 -0.005 0.000 2.107 71 E HA -0.062 4.308 4.350 0.032 0.000 0.191 71 E C 1.737 178.312 176.600 -0.041 0.000 0.982 71 E CA 0.805 57.196 56.400 -0.015 0.000 0.809 71 E CB -0.029 29.676 29.700 0.008 0.000 0.756 71 E HN 0.180 nan 8.360 nan 0.000 0.459 72 L N -0.441 120.746 121.223 -0.060 0.000 2.056 72 L HA -0.117 4.243 4.340 0.032 0.000 0.207 72 L C 2.411 179.228 176.870 -0.088 0.000 1.078 72 L CA 1.059 55.864 54.840 -0.057 0.000 0.749 72 L CB -0.576 41.453 42.059 -0.051 0.000 0.901 72 L HN 0.175 nan 8.230 nan 0.000 0.433 73 A N 0.361 123.078 122.820 -0.172 0.000 1.883 73 A HA -0.289 4.051 4.320 0.032 0.000 0.217 73 A C 2.391 179.902 177.584 -0.121 0.000 1.186 73 A CA 2.211 54.158 52.037 -0.149 0.000 0.624 73 A CB -0.519 18.358 19.000 -0.206 0.000 0.822 73 A HN 0.368 nan 8.150 nan 0.000 0.444 74 K N -1.010 119.334 120.400 -0.092 0.000 2.057 74 K HA -0.182 4.158 4.320 0.032 0.000 0.207 74 K C 2.210 178.759 176.600 -0.084 0.000 1.049 74 K CA 1.158 57.401 56.287 -0.074 0.000 0.931 74 K CB -0.157 32.314 32.500 -0.048 0.000 0.714 74 K HN 0.241 nan 8.250 nan 0.000 0.440 75 R N 1.227 121.680 120.500 -0.078 0.000 2.091 75 R HA -0.122 4.237 4.340 0.032 0.000 0.238 75 R C 2.286 178.518 176.300 -0.113 0.000 1.136 75 R CA 1.095 57.151 56.100 -0.073 0.000 0.959 75 R CB -0.553 29.719 30.300 -0.046 0.000 0.856 75 R HN 0.260 nan 8.270 nan 0.000 0.437 76 K N 1.236 121.527 120.400 -0.183 0.000 2.032 76 K HA -0.181 4.158 4.320 0.032 0.000 0.209 76 K C 1.658 178.093 176.600 -0.275 0.000 1.048 76 K CA 1.826 57.904 56.287 -0.349 0.000 0.927 76 K CB -0.350 31.682 32.500 -0.780 0.000 0.712 76 K HN 0.052 nan 8.250 nan 0.000 0.441 77 N N 1.216 119.794 118.700 -0.204 0.000 2.120 77 N HA -0.140 4.619 4.740 0.032 0.000 0.188 77 N C 1.297 176.789 175.510 -0.030 0.000 1.024 77 N CA 1.814 54.812 53.050 -0.087 0.000 0.852 77 N CB -0.108 38.336 38.487 -0.071 0.000 1.003 77 N HN 0.184 nan 8.380 nan 0.000 0.424 78 D N -0.150 120.209 120.400 -0.068 0.000 2.144 78 D HA -0.112 4.547 4.640 0.032 0.000 0.199 78 D C 1.356 177.612 176.300 -0.074 0.000 0.984 78 D CA 0.720 54.678 54.000 -0.071 0.000 0.834 78 D CB -0.383 40.376 40.800 -0.069 0.000 0.955 78 D HN 0.368 nan 8.370 nan 0.000 0.465 79 N N 0.350 119.010 118.700 -0.066 0.000 2.084 79 N HA -0.181 4.578 4.740 0.032 0.000 0.190 79 N C 1.826 177.307 175.510 -0.048 0.000 1.030 79 N CA 0.605 53.620 53.050 -0.057 0.000 0.849 79 N CB -0.787 37.666 38.487 -0.056 0.000 1.012 79 N HN 0.289 nan 8.380 nan 0.000 0.423 80 Y N 2.163 122.365 120.300 -0.163 0.000 2.128 80 Y HA -0.185 4.383 4.550 0.030 0.000 0.284 80 Y C 2.248 178.029 175.900 -0.199 0.000 1.154 80 Y CA 1.247 59.239 58.100 -0.179 0.000 1.149 80 Y CB -0.528 37.817 38.460 -0.191 0.000 0.976 80 Y HN -0.186 nan 8.280 nan 0.000 0.505 81 V N 0.848 120.599 119.914 -0.272 0.000 2.490 81 V HA -0.285 3.854 4.120 0.032 0.000 0.250 81 V C 2.425 178.305 176.094 -0.357 0.000 1.061 81 V CA 2.259 64.327 62.300 -0.388 0.000 1.064 81 V CB -0.676 31.001 31.823 -0.243 0.000 0.670 81 V HN 0.374 nan 8.190 nan 0.000 0.461 82 K N -0.248 120.008 120.400 -0.240 0.000 2.062 82 K HA -0.110 4.229 4.320 0.032 0.000 0.205 82 K C 2.179 178.665 176.600 -0.189 0.000 1.051 82 K CA 1.439 57.618 56.287 -0.179 0.000 0.941 82 K CB -0.146 32.286 32.500 -0.113 0.000 0.719 82 K HN 0.346 nan 8.250 nan 0.000 0.440 83 M N 1.078 120.547 119.600 -0.218 0.000 2.213 83 M HA -0.094 4.405 4.480 0.032 0.000 0.263 83 M C 1.851 177.889 176.300 -0.436 0.000 1.062 83 M CA 1.289 56.474 55.300 -0.191 0.000 1.105 83 M CB -0.151 32.425 32.600 -0.039 0.000 1.385 83 M HN 0.287 nan 8.290 nan 0.000 0.417 84 I N -2.760 117.428 120.570 -0.636 0.000 3.684 84 I HA -0.027 4.162 4.170 0.032 0.000 0.304 84 I C 1.529 177.531 176.117 -0.191 0.000 1.278 84 I CA 0.136 61.038 61.300 -0.664 0.000 1.272 84 I CB -0.401 37.190 38.000 -0.682 0.000 1.029 84 I HN 0.133 nan 8.210 nan 0.000 0.458 85 Q N 1.691 121.422 119.800 -0.115 0.000 2.297 85 Q HA -0.148 4.212 4.340 0.032 0.000 0.208 85 Q C 0.886 176.894 176.000 0.014 0.000 0.981 85 Q CA 1.354 57.186 55.803 0.049 0.000 0.876 85 Q CB -0.295 28.430 28.738 -0.021 0.000 0.921 85 Q HN 0.655 nan 8.270 nan 0.000 0.446 86 D N -0.330 120.042 120.400 -0.047 0.000 2.340 86 D HA 0.055 4.715 4.640 0.032 0.000 0.217 86 D C 0.013 176.294 176.300 -0.032 0.000 1.081 86 D CA -0.069 53.916 54.000 -0.024 0.000 0.842 86 D CB 0.641 41.447 40.800 0.010 0.000 0.934 86 D HN -0.058 nan 8.370 nan 0.000 0.511 87 V N 1.600 121.457 119.914 -0.094 0.000 2.673 87 V HA 0.157 4.297 4.120 0.032 0.000 0.303 87 V C 0.864 176.901 176.094 -0.095 0.000 1.046 87 V CA 0.253 62.501 62.300 -0.086 0.000 1.126 87 V CB 1.017 32.734 31.823 -0.176 0.000 0.934 87 V HN 0.250 nan 8.190 nan 0.000 0.487 88 S N 4.181 119.855 115.700 -0.043 0.000 2.720 88 S HA 0.577 5.067 4.470 0.032 0.000 0.287 88 S C -2.418 172.170 174.600 -0.021 0.000 1.168 88 S CA -1.364 56.809 58.200 -0.045 0.000 0.832 88 S CB 1.934 65.123 63.200 -0.018 0.000 1.166 88 S HN 0.347 nan 8.310 nan 0.000 0.493 89 P HA 0.003 nan 4.420 nan 0.000 0.218 89 P C 1.399 178.717 177.300 0.031 0.000 1.146 89 P CA 1.953 65.058 63.100 0.009 0.000 0.813 89 P CB -0.233 31.474 31.700 0.012 0.000 0.778 90 A N -0.337 122.502 122.820 0.032 0.000 2.125 90 A HA -0.167 4.172 4.320 0.032 0.000 0.219 90 A C 1.623 179.249 177.584 0.071 0.000 1.156 90 A CA 1.534 53.598 52.037 0.045 0.000 0.671 90 A CB -0.988 18.034 19.000 0.038 0.000 0.794 90 A HN 0.117 nan 8.150 nan 0.000 0.459 91 D N -0.319 120.127 120.400 0.076 0.000 2.340 91 D HA 0.115 4.775 4.640 0.032 0.000 0.220 91 D C 0.137 176.522 176.300 0.142 0.000 1.039 91 D CA 0.172 54.242 54.000 0.116 0.000 0.866 91 D CB 0.102 40.968 40.800 0.111 0.000 0.913 91 D HN 0.171 nan 8.370 nan 0.000 0.523 92 V N 1.791 121.775 119.914 0.116 0.000 2.572 92 V HA -0.022 4.117 4.120 0.032 0.000 0.291 92 V C 0.627 176.873 176.094 0.253 0.000 1.039 92 V CA -0.442 61.937 62.300 0.132 0.000 1.055 92 V CB -0.063 31.812 31.823 0.087 0.000 0.969 92 V HN 0.139 nan 8.190 nan 0.000 0.482 93 Y N 4.946 125.290 120.300 0.073 0.000 2.652 93 Y HA 0.042 4.611 4.550 0.032 0.000 0.344 93 Y C -1.566 174.368 175.900 0.056 0.000 1.254 93 Y CA -1.674 56.469 58.100 0.071 0.000 1.480 93 Y CB 0.544 39.067 38.460 0.105 0.000 1.345 93 Y HN 0.470 nan 8.280 nan 0.000 0.617 94 P HA -0.013 nan 4.420 nan 0.000 0.264 94 P C 0.513 177.850 177.300 0.062 0.000 1.193 94 P CA 1.599 64.720 63.100 0.036 0.000 0.763 94 P CB 0.522 32.188 31.700 -0.057 0.000 0.810 95 G N 3.072 111.900 108.800 0.047 0.000 2.284 95 G HA2 -0.308 3.671 3.960 0.032 0.000 0.247 95 G HA3 -0.308 3.671 3.960 0.032 0.000 0.247 95 G C 1.046 176.011 174.900 0.108 0.000 1.012 95 G CA 0.168 45.303 45.100 0.059 0.000 0.618 95 G HN 0.433 nan 8.290 nan 0.000 0.521 96 I N 0.548 121.207 120.570 0.150 0.000 2.179 96 I HA -0.059 4.130 4.170 0.032 0.000 0.242 96 I C 2.739 178.865 176.117 0.015 0.000 1.088 96 I CA 1.851 63.240 61.300 0.150 0.000 1.357 96 I CB -1.241 36.872 38.000 0.188 0.000 1.051 96 I HN 0.346 nan 8.210 nan 0.000 0.409 97 L N 0.911 122.127 121.223 -0.012 0.000 2.012 97 L HA -0.245 4.115 4.340 0.032 0.000 0.210 97 L C 2.570 179.343 176.870 -0.162 0.000 1.073 97 L CA 1.932 56.706 54.840 -0.110 0.000 0.748 97 L CB -0.914 41.125 42.059 -0.034 0.000 0.891 97 L HN 0.183 nan 8.230 nan 0.000 0.431 98 Q N -0.923 118.839 119.800 -0.063 0.000 2.124 98 Q HA -0.192 4.168 4.340 0.032 0.000 0.202 98 Q C 2.073 178.045 176.000 -0.046 0.000 0.977 98 Q CA 1.929 57.704 55.803 -0.047 0.000 0.850 98 Q CB -0.561 28.174 28.738 -0.004 0.000 0.901 98 Q HN 0.525 nan 8.270 nan 0.000 0.429 99 L N -0.490 120.728 121.223 -0.009 0.000 2.017 99 L HA -0.114 4.245 4.340 0.032 0.000 0.208 99 L C 1.925 178.773 176.870 -0.036 0.000 1.073 99 L CA 1.687 56.550 54.840 0.039 0.000 0.745 99 L CB -0.634 41.508 42.059 0.139 0.000 0.894 99 L HN 0.343 nan 8.230 nan 0.000 0.432 100 L N -0.577 120.537 121.223 -0.182 0.000 2.012 100 L HA -0.271 4.089 4.340 0.032 0.000 0.210 100 L C 2.629 179.277 176.870 -0.370 0.000 1.073 100 L CA 1.794 56.403 54.840 -0.385 0.000 0.748 100 L CB -0.710 40.894 42.059 -0.757 0.000 0.891 100 L HN 0.243 nan 8.230 nan 0.000 0.431 101 K N -0.109 120.044 120.400 -0.411 0.000 2.032 101 K HA -0.199 4.140 4.320 0.032 0.000 0.209 101 K C 1.781 178.364 176.600 -0.029 0.000 1.048 101 K CA 1.796 57.999 56.287 -0.140 0.000 0.927 101 K CB -0.271 32.188 32.500 -0.069 0.000 0.712 101 K HN 0.265 nan 8.250 nan 0.000 0.441 102 D N 0.834 121.216 120.400 -0.030 0.000 2.144 102 D HA -0.123 4.536 4.640 0.032 0.000 0.199 102 D C 1.899 178.206 176.300 0.013 0.000 0.984 102 D CA 0.957 54.961 54.000 0.007 0.000 0.834 102 D CB -0.121 40.694 40.800 0.025 0.000 0.955 102 D HN 0.139 nan 8.370 nan 0.000 0.465 103 L N 0.122 121.352 121.223 0.013 0.000 2.072 103 L HA -0.056 4.303 4.340 0.032 0.000 0.205 103 L C 2.612 179.488 176.870 0.011 0.000 1.079 103 L CA 0.758 55.614 54.840 0.027 0.000 0.752 103 L CB -0.255 41.837 42.059 0.056 0.000 0.906 103 L HN -0.043 nan 8.230 nan 0.000 0.436 104 R N 0.545 121.059 120.500 0.023 0.000 2.070 104 R HA -0.177 4.183 4.340 0.032 0.000 0.233 104 R C 2.512 178.831 176.300 0.031 0.000 1.137 104 R CA 1.938 58.068 56.100 0.050 0.000 0.945 104 R CB -0.255 30.131 30.300 0.143 0.000 0.845 104 R HN 0.412 nan 8.270 nan 0.000 0.430 105 S N -0.177 115.542 115.700 0.033 0.000 2.500 105 S HA -0.044 4.445 4.470 0.032 0.000 0.239 105 S C 1.210 175.807 174.600 -0.004 0.000 0.989 105 S CA 0.975 59.186 58.200 0.019 0.000 0.951 105 S CB -0.194 63.020 63.200 0.023 0.000 0.759 105 S HN 0.409 nan 8.310 nan 0.000 0.523 106 N N 1.071 119.761 118.700 -0.016 0.000 2.230 106 N HA 0.095 4.855 4.740 0.032 0.000 0.202 106 N C -0.667 174.805 175.510 -0.064 0.000 1.119 106 N CA -0.021 53.001 53.050 -0.046 0.000 0.851 106 N CB 0.208 38.657 38.487 -0.065 0.000 0.990 106 N HN 0.161 nan 8.380 nan 0.000 0.497 107 K N 0.408 120.784 120.400 -0.039 0.000 3.071 107 K HA -0.173 4.167 4.320 0.032 0.000 0.265 107 K C -0.393 176.171 176.600 -0.059 0.000 1.060 107 K CA 0.650 56.913 56.287 -0.041 0.000 0.767 107 K CB -2.259 30.215 32.500 -0.044 0.000 1.241 107 K HN 0.394 nan 8.250 nan 0.000 0.486 108 I N 1.725 122.262 120.570 -0.054 0.000 2.336 108 I HA 0.111 4.300 4.170 0.032 0.000 0.292 108 I C 0.893 177.010 176.117 -0.001 0.000 0.991 108 I CA -0.870 60.397 61.300 -0.055 0.000 1.227 108 I CB 1.035 39.000 38.000 -0.058 0.000 1.366 108 I HN -0.180 nan 8.210 nan 0.000 0.466 109 K N 6.835 127.240 120.400 0.009 0.000 2.485 109 K HA 0.331 4.670 4.320 0.032 0.000 0.277 109 K C -0.482 176.144 176.600 0.042 0.000 0.990 109 K CA 0.263 56.566 56.287 0.026 0.000 0.994 109 K CB 0.717 33.240 32.500 0.038 0.000 0.906 109 K HN 0.498 nan 8.250 nan 0.000 0.488 110 I N 1.471 122.041 120.570 -0.001 0.000 2.466 110 I HA 0.375 4.564 4.170 0.032 0.000 0.289 110 I C -0.438 175.655 176.117 -0.039 0.000 1.026 110 I CA -0.737 60.518 61.300 -0.074 0.000 1.078 110 I CB 2.029 39.811 38.000 -0.362 0.000 1.249 110 I HN 0.530 nan 8.210 nan 0.000 0.429 111 A N 5.942 128.840 122.820 0.130 0.000 2.449 111 A HA 0.792 5.131 4.320 0.032 0.000 0.302 111 A C -1.541 176.324 177.584 0.467 0.000 1.048 111 A CA -0.540 51.667 52.037 0.283 0.000 0.708 111 A CB 1.777 20.899 19.000 0.203 0.000 1.274 111 A HN 0.599 nan 8.150 nan 0.000 0.410 112 L N 1.883 123.397 121.223 0.485 0.000 2.292 112 L HA 0.706 5.065 4.340 0.032 0.000 0.284 112 L C 0.414 177.362 176.870 0.129 0.000 1.065 112 L CA 0.325 55.374 54.840 0.348 0.000 0.806 112 L CB 1.440 43.532 42.059 0.054 0.000 1.175 112 L HN 0.908 nan 8.230 nan 0.000 0.431 113 A N 3.713 126.562 122.820 0.048 0.000 3.165 113 A HA 0.598 4.937 4.320 0.032 0.000 0.331 113 A C -0.290 177.139 177.584 -0.257 0.000 1.034 113 A CA -0.276 51.620 52.037 -0.234 0.000 0.906 113 A CB 0.156 18.791 19.000 -0.608 0.000 1.054 113 A HN 0.606 nan 8.150 nan 0.000 0.484 114 S N 0.009 115.640 115.700 -0.116 0.000 2.532 114 S HA 0.634 5.123 4.470 0.032 0.000 0.301 114 S C 1.031 175.596 174.600 -0.059 0.000 1.083 114 S CA 0.226 58.386 58.200 -0.067 0.000 1.025 114 S CB 1.624 64.820 63.200 -0.007 0.000 1.056 114 S HN 1.169 nan 8.310 nan 0.000 0.494 115 A N 2.679 125.478 122.820 -0.035 0.000 2.167 115 A HA 0.244 4.583 4.320 0.032 0.000 0.214 115 A C 1.223 178.809 177.584 0.002 0.000 1.151 115 A CA 0.472 52.496 52.037 -0.023 0.000 0.735 115 A CB -0.621 18.369 19.000 -0.017 0.000 0.802 115 A HN 0.894 nan 8.150 nan 0.000 0.467 116 S N 0.216 115.932 115.700 0.026 0.000 2.546 116 S HA 0.042 4.532 4.470 0.032 0.000 0.290 116 S C 0.893 175.523 174.600 0.050 0.000 1.262 116 S CA -0.026 58.212 58.200 0.064 0.000 1.083 116 S CB 0.178 63.433 63.200 0.092 0.000 0.859 116 S HN 0.487 nan 8.310 nan 0.000 0.495 117 K N 3.686 124.122 120.400 0.061 0.000 2.486 117 K HA 0.087 4.427 4.320 0.032 0.000 0.194 117 K C 0.602 177.236 176.600 0.057 0.000 1.033 117 K CA 0.401 56.714 56.287 0.042 0.000 1.004 117 K CB 0.025 32.545 32.500 0.033 0.000 0.798 117 K HN 0.542 nan 8.250 nan 0.000 0.495 118 N N 0.167 118.928 118.700 0.102 0.000 2.234 118 N HA 0.031 4.791 4.740 0.032 0.000 0.227 118 N C 1.256 176.839 175.510 0.121 0.000 1.151 118 N CA 0.119 53.244 53.050 0.125 0.000 0.865 118 N CB 1.094 39.684 38.487 0.172 0.000 1.066 118 N HN 0.184 nan 8.380 nan 0.000 0.515 119 G N 2.957 111.787 108.800 0.050 0.000 2.553 119 G HA2 -0.218 3.761 3.960 0.032 0.000 0.218 119 G HA3 -0.218 3.761 3.960 0.032 0.000 0.218 119 G C -0.748 174.112 174.900 -0.066 0.000 1.195 119 G CA 0.877 45.963 45.100 -0.023 0.000 0.779 119 G HN 0.280 nan 8.290 nan 0.000 0.577 120 P HA -0.107 nan 4.420 nan 0.000 0.215 120 P C 1.646 178.932 177.300 -0.024 0.000 1.153 120 P CA 0.850 63.914 63.100 -0.059 0.000 0.853 120 P CB -0.147 31.542 31.700 -0.018 0.000 0.788 121 F N 0.330 120.221 119.950 -0.097 0.000 2.102 121 F HA -0.166 4.382 4.527 0.035 0.000 0.298 121 F C 1.915 177.648 175.800 -0.112 0.000 1.105 121 F CA 1.502 59.443 58.000 -0.098 0.000 1.239 121 F CB -1.057 37.884 39.000 -0.097 0.000 0.991 121 F HN -0.264 nan 8.300 nan 0.000 0.474 122 L N -0.029 121.072 121.223 -0.204 0.000 2.046 122 L HA -0.240 4.119 4.340 0.032 0.000 0.208 122 L C 2.509 179.192 176.870 -0.312 0.000 1.077 122 L CA 1.212 55.858 54.840 -0.322 0.000 0.747 122 L CB -0.781 41.216 42.059 -0.104 0.000 0.896 122 L HN 0.255 nan 8.230 nan 0.000 0.432 123 L N -0.707 120.358 121.223 -0.263 0.000 2.141 123 L HA -0.183 4.177 4.340 0.032 0.000 0.209 123 L C 2.521 179.264 176.870 -0.212 0.000 1.094 123 L CA 1.062 55.746 54.840 -0.259 0.000 0.763 123 L CB -0.391 41.441 42.059 -0.378 0.000 0.908 123 L HN 0.315 nan 8.230 nan 0.000 0.437 124 E N -0.098 119.960 120.200 -0.237 0.000 2.107 124 E HA -0.165 4.205 4.350 0.032 0.000 0.191 124 E C 2.328 178.778 176.600 -0.249 0.000 0.982 124 E CA 0.574 56.853 56.400 -0.202 0.000 0.809 124 E CB 0.256 29.851 29.700 -0.175 0.000 0.756 124 E HN 0.249 nan 8.360 nan 0.000 0.459 125 R N -0.228 120.026 120.500 -0.410 0.000 2.115 125 R HA -0.022 4.337 4.340 0.032 0.000 0.230 125 R C 1.907 178.072 176.300 -0.225 0.000 1.111 125 R CA 0.928 56.791 56.100 -0.396 0.000 0.976 125 R CB -0.210 29.703 30.300 -0.645 0.000 0.870 125 R HN 0.336 nan 8.270 nan 0.000 0.445 126 M N -0.332 119.156 119.600 -0.186 0.000 2.495 126 M HA 0.060 4.559 4.480 0.032 0.000 0.237 126 M C -0.355 175.921 176.300 -0.040 0.000 1.131 126 M CA 0.061 55.306 55.300 -0.092 0.000 1.032 126 M CB -0.017 32.540 32.600 -0.072 0.000 1.513 126 M HN 0.054 nan 8.290 nan 0.000 0.488 127 N N 0.225 118.889 118.700 -0.060 0.000 2.780 127 N HA -0.166 4.593 4.740 0.032 0.000 0.248 127 N C -0.046 175.494 175.510 0.050 0.000 1.102 127 N CA 0.332 53.369 53.050 -0.021 0.000 0.697 127 N CB -1.135 37.350 38.487 -0.004 0.000 1.028 127 N HN 0.355 nan 8.380 nan 0.000 0.554 128 L N -1.929 119.332 121.223 0.063 0.000 2.766 128 L HA 0.163 4.522 4.340 0.032 0.000 0.242 128 L C 1.782 178.783 176.870 0.219 0.000 1.136 128 L CA 0.131 55.117 54.840 0.243 0.000 0.933 128 L CB 0.079 42.282 42.059 0.240 0.000 1.241 128 L HN 0.183 nan 8.230 nan 0.000 0.522 129 T N 0.648 115.220 114.554 0.031 0.000 2.624 129 T HA -0.234 4.135 4.350 0.032 0.000 0.268 129 T C 1.944 176.680 174.700 0.061 0.000 1.041 129 T CA 1.980 64.088 62.100 0.014 0.000 1.159 129 T CB -0.549 68.290 68.868 -0.047 0.000 0.863 129 T HN 0.560 nan 8.240 nan 0.000 0.434 130 G N -0.477 108.278 108.800 -0.075 0.000 2.479 130 G HA2 -0.201 3.778 3.960 0.032 0.000 0.220 130 G HA3 -0.201 3.778 3.960 0.032 0.000 0.220 130 G C 1.127 175.922 174.900 -0.176 0.000 1.115 130 G CA 0.523 45.523 45.100 -0.166 0.000 0.757 130 G HN 0.590 nan 8.290 nan 0.000 0.560 131 Y N -0.990 119.357 120.300 0.078 0.000 2.420 131 Y HA 0.290 4.860 4.550 0.032 0.000 0.292 131 Y C 0.696 176.535 175.900 -0.102 0.000 1.119 131 Y CA -0.590 57.496 58.100 -0.024 0.000 1.229 131 Y CB 0.096 38.503 38.460 -0.089 0.000 1.026 131 Y HN -0.003 nan 8.280 nan 0.000 0.554 132 F N 1.397 121.381 119.950 0.057 0.000 2.456 132 F HA 0.048 4.595 4.527 0.033 0.000 0.358 132 F C 1.086 176.898 175.800 0.019 0.000 1.095 132 F CA -0.463 57.548 58.000 0.018 0.000 1.216 132 F CB 0.580 39.571 39.000 -0.015 0.000 1.125 132 F HN 0.075 nan 8.300 nan 0.000 0.549 133 D N 2.002 122.473 120.400 0.120 0.000 2.346 133 D HA 0.256 4.916 4.640 0.032 0.000 0.206 133 D C 0.314 176.684 176.300 0.115 0.000 1.001 133 D CA 0.593 54.648 54.000 0.092 0.000 0.871 133 D CB 0.540 41.372 40.800 0.054 0.000 0.943 133 D HN 0.444 nan 8.370 nan 0.000 0.518 134 A N 0.404 123.327 122.820 0.171 0.000 2.599 134 A HA 0.514 4.853 4.320 0.032 0.000 0.294 134 A C -1.771 175.919 177.584 0.175 0.000 1.055 134 A CA -0.607 51.515 52.037 0.143 0.000 0.683 134 A CB 1.336 20.404 19.000 0.113 0.000 1.278 134 A HN -0.052 nan 8.150 nan 0.000 0.412 135 I N 1.608 122.238 120.570 0.099 0.000 2.410 135 I HA 0.519 4.708 4.170 0.032 0.000 0.286 135 I C 0.660 176.798 176.117 0.036 0.000 1.009 135 I CA -0.407 60.927 61.300 0.057 0.000 1.111 135 I CB 1.019 39.014 38.000 -0.007 0.000 1.262 135 I HN 0.877 nan 8.210 nan 0.000 0.443 136 A N 4.858 127.693 122.820 0.025 0.000 2.404 136 A HA 0.179 4.519 4.320 0.032 0.000 0.273 136 A C 0.099 177.673 177.584 -0.016 0.000 1.144 136 A CA -0.241 51.796 52.037 -0.000 0.000 0.806 136 A CB -0.044 18.936 19.000 -0.033 0.000 1.080 136 A HN 0.670 nan 8.150 nan 0.000 0.509 137 D N 3.853 124.249 120.400 -0.007 0.000 2.338 137 D HA 0.250 4.910 4.640 0.032 0.000 0.255 137 D C -1.543 174.748 176.300 -0.016 0.000 1.237 137 D CA -1.863 52.132 54.000 -0.009 0.000 0.883 137 D CB 1.099 41.899 40.800 0.000 0.000 1.087 137 D HN 0.173 nan 8.370 nan 0.000 0.485 138 P HA -0.147 nan 4.420 nan 0.000 0.216 138 P C 0.797 178.090 177.300 -0.012 0.000 1.150 138 P CA 1.363 64.450 63.100 -0.022 0.000 0.843 138 P CB 0.192 31.882 31.700 -0.017 0.000 0.787 139 A N -0.639 122.178 122.820 -0.006 0.000 2.209 139 A HA -0.099 4.240 4.320 0.032 0.000 0.212 139 A C 1.750 179.334 177.584 0.001 0.000 1.158 139 A CA 1.160 53.196 52.037 -0.002 0.000 0.742 139 A CB -0.583 18.417 19.000 0.000 0.000 0.790 139 A HN 0.054 nan 8.150 nan 0.000 0.472 140 E N -0.497 119.703 120.200 -0.001 0.000 2.481 140 E HA 0.168 4.537 4.350 0.032 0.000 0.198 140 E C -0.508 176.093 176.600 0.002 0.000 1.027 140 E CA 0.120 56.523 56.400 0.004 0.000 0.900 140 E CB 0.519 30.223 29.700 0.007 0.000 0.993 140 E HN 0.250 nan 8.360 nan 0.000 0.482 141 V N 1.791 121.702 119.914 -0.005 0.000 2.364 141 V HA 0.226 4.366 4.120 0.032 0.000 0.272 141 V C 1.293 177.387 176.094 -0.001 0.000 1.036 141 V CA 0.110 62.405 62.300 -0.008 0.000 0.880 141 V CB 1.172 32.981 31.823 -0.023 0.000 0.991 141 V HN 0.127 nan 8.190 nan 0.000 0.460 142 A N 4.564 127.387 122.820 0.005 0.000 1.898 142 A HA 0.340 4.679 4.320 0.032 0.000 0.216 142 A C 1.257 178.846 177.584 0.009 0.000 1.181 142 A CA 1.426 53.468 52.037 0.008 0.000 0.620 142 A CB -0.006 19.001 19.000 0.012 0.000 0.819 142 A HN 1.101 nan 8.150 nan 0.000 0.442 143 A N 0.007 122.832 122.820 0.009 0.000 2.330 143 A HA 0.600 4.940 4.320 0.032 0.000 0.313 143 A C 0.415 178.007 177.584 0.012 0.000 1.124 143 A CA 0.106 52.150 52.037 0.012 0.000 0.774 143 A CB 0.722 19.733 19.000 0.017 0.000 1.198 143 A HN 0.932 nan 8.150 nan 0.000 0.465 144 S N 2.175 117.882 115.700 0.011 0.000 2.598 144 S HA 0.146 4.635 4.470 0.032 0.000 0.256 144 S C 1.320 175.936 174.600 0.027 0.000 1.350 144 S CA 0.537 58.743 58.200 0.011 0.000 0.984 144 S CB 0.433 63.638 63.200 0.009 0.000 0.930 144 S HN 0.787 nan 8.310 nan 0.000 0.577 145 K N 1.905 122.324 120.400 0.032 0.000 2.091 145 K HA -0.197 4.142 4.320 0.032 0.000 0.225 145 K C -0.936 175.722 176.600 0.097 0.000 1.028 145 K CA 2.818 59.149 56.287 0.073 0.000 0.965 145 K CB -2.003 30.543 32.500 0.076 0.000 0.786 145 K HN 0.599 nan 8.250 nan 0.000 0.459 146 P HA -0.219 nan 4.420 nan 0.000 0.219 146 P C -0.201 177.138 177.300 0.067 0.000 1.158 146 P CA 2.040 65.175 63.100 0.059 0.000 0.895 146 P CB -0.246 31.476 31.700 0.036 0.000 0.792 147 A N -0.222 122.633 122.820 0.059 0.000 2.466 147 A HA 0.171 4.510 4.320 0.032 0.000 0.238 147 A C -1.207 176.433 177.584 0.094 0.000 1.074 147 A CA -0.624 51.447 52.037 0.058 0.000 0.774 147 A CB -0.648 18.377 19.000 0.041 0.000 1.015 147 A HN 0.137 nan 8.150 nan 0.000 0.498 148 P HA -0.008 nan 4.420 nan 0.000 0.240 148 P C 0.066 177.436 177.300 0.118 0.000 1.190 148 P CA 0.629 63.809 63.100 0.134 0.000 0.781 148 P CB 0.091 31.838 31.700 0.080 0.000 0.931 149 D N 1.027 121.462 120.400 0.058 0.000 2.248 149 D HA -0.237 4.423 4.640 0.032 0.000 0.189 149 D C 1.892 178.186 176.300 -0.011 0.000 1.011 149 D CA 1.287 55.297 54.000 0.017 0.000 0.868 149 D CB -1.135 39.670 40.800 0.009 0.000 0.931 149 D HN 0.220 nan 8.370 nan 0.000 0.449 150 I N -0.964 119.582 120.570 -0.040 0.000 2.315 150 I HA -0.223 3.966 4.170 0.032 0.000 0.248 150 I C 1.657 177.656 176.117 -0.196 0.000 1.117 150 I CA 0.994 62.208 61.300 -0.144 0.000 1.404 150 I CB 0.012 37.870 38.000 -0.236 0.000 1.071 150 I HN -0.076 nan 8.210 nan 0.000 0.419 151 F N 0.487 120.432 119.950 -0.009 0.000 2.325 151 F HA -0.082 4.465 4.527 0.033 0.000 0.299 151 F C 2.168 177.936 175.800 -0.053 0.000 1.090 151 F CA 1.052 59.046 58.000 -0.011 0.000 1.392 151 F CB -0.220 38.777 39.000 -0.006 0.000 1.053 151 F HN -0.005 nan 8.300 nan 0.000 0.521 152 I N -0.419 120.182 120.570 0.051 0.000 2.286 152 I HA -0.256 3.934 4.170 0.032 0.000 0.245 152 I C 2.605 178.564 176.117 -0.262 0.000 1.104 152 I CA 1.092 62.299 61.300 -0.155 0.000 1.397 152 I CB -0.591 37.304 38.000 -0.174 0.000 1.072 152 I HN 0.083 nan 8.210 nan 0.000 0.417 153 A N 0.688 123.437 122.820 -0.118 0.000 1.930 153 A HA -0.087 4.252 4.320 0.032 0.000 0.217 153 A C 2.524 180.112 177.584 0.007 0.000 1.175 153 A CA 1.613 53.619 52.037 -0.053 0.000 0.627 153 A CB -0.695 18.291 19.000 -0.024 0.000 0.815 153 A HN 0.409 nan 8.150 nan 0.000 0.443 154 A N -0.103 122.719 122.820 0.004 0.000 1.902 154 A HA 0.190 4.529 4.320 0.032 0.000 0.217 154 A C 2.477 180.123 177.584 0.103 0.000 1.181 154 A CA 1.994 54.065 52.037 0.056 0.000 0.623 154 A CB -0.912 18.116 19.000 0.045 0.000 0.818 154 A HN 0.957 nan 8.150 nan 0.000 0.443 155 A N -0.824 122.055 122.820 0.098 0.000 1.873 155 A HA -0.154 4.186 4.320 0.032 0.000 0.215 155 A C 1.935 179.643 177.584 0.207 0.000 1.186 155 A CA 1.505 53.625 52.037 0.138 0.000 0.616 155 A CB -1.061 18.015 19.000 0.127 0.000 0.823 155 A HN 0.738 nan 8.150 nan 0.000 0.442 156 H N -0.714 118.399 119.070 0.071 0.000 2.422 156 H HA -0.068 4.508 4.556 0.032 0.000 0.298 156 H C 2.396 177.754 175.328 0.050 0.000 1.098 156 H CA 0.575 56.657 56.048 0.056 0.000 1.315 156 H CB 0.035 29.827 29.762 0.049 0.000 1.382 156 H HN 0.571 nan 8.280 nan 0.000 0.523 157 A N 0.953 123.881 122.820 0.180 0.000 2.070 157 A HA -0.107 4.232 4.320 0.032 0.000 0.220 157 A C 2.236 179.878 177.584 0.098 0.000 1.159 157 A CA 1.572 53.679 52.037 0.117 0.000 0.656 157 A CB -0.426 18.633 19.000 0.098 0.000 0.800 157 A HN 0.341 nan 8.150 nan 0.000 0.453 158 V N -4.443 115.535 119.914 0.106 0.000 3.376 158 V HA 0.571 4.710 4.120 0.032 0.000 0.313 158 V C 1.096 177.232 176.094 0.070 0.000 1.393 158 V CA 0.415 62.764 62.300 0.083 0.000 1.125 158 V CB -0.815 31.059 31.823 0.085 0.000 1.037 158 V HN 1.412 nan 8.190 nan 0.000 0.440 159 G N 0.526 109.371 108.800 0.075 0.000 2.160 159 G HA2 -0.130 3.849 3.960 0.032 0.000 0.244 159 G HA3 -0.130 3.849 3.960 0.032 0.000 0.244 159 G C 0.032 174.964 174.900 0.054 0.000 1.022 159 G CA 0.688 45.816 45.100 0.048 0.000 0.741 159 G HN 1.883 nan 8.290 nan 0.000 0.508 160 V N -3.746 116.227 119.914 0.099 0.000 3.141 160 V HA 1.010 5.149 4.120 0.032 0.000 0.312 160 V C 0.366 176.570 176.094 0.183 0.000 1.157 160 V CA -0.547 61.816 62.300 0.107 0.000 1.041 160 V CB 1.756 33.636 31.823 0.094 0.000 1.071 160 V HN 1.776 nan 8.190 nan 0.000 0.441 161 A N 1.724 124.643 122.820 0.165 0.000 2.279 161 A HA 0.824 5.164 4.320 0.032 0.000 0.303 161 A C -1.789 175.904 177.584 0.182 0.000 1.108 161 A CA -1.666 50.500 52.037 0.215 0.000 0.830 161 A CB 0.741 19.836 19.000 0.159 0.000 1.106 161 A HN 0.772 nan 8.150 nan 0.000 0.493 162 P HA -0.140 nan 4.420 nan 0.000 0.218 162 P C 1.608 178.990 177.300 0.136 0.000 1.149 162 P CA 1.951 65.122 63.100 0.119 0.000 0.817 162 P CB 0.094 31.838 31.700 0.075 0.000 0.785 163 S N -0.468 115.316 115.700 0.141 0.000 2.500 163 S HA -0.150 4.339 4.470 0.032 0.000 0.239 163 S C 1.307 176.077 174.600 0.284 0.000 0.989 163 S CA 1.010 59.308 58.200 0.162 0.000 0.951 163 S CB -1.046 62.226 63.200 0.120 0.000 0.759 163 S HN 0.302 nan 8.310 nan 0.000 0.523 164 E N 0.921 121.272 120.200 0.251 0.000 2.451 164 E HA 0.277 4.647 4.350 0.032 0.000 0.194 164 E C -0.342 176.356 176.600 0.162 0.000 1.027 164 E CA -0.257 56.304 56.400 0.268 0.000 0.914 164 E CB 0.589 30.377 29.700 0.148 0.000 1.054 164 E HN 0.411 nan 8.360 nan 0.000 0.461 165 S N 0.322 116.143 115.700 0.202 0.000 2.671 165 S HA 0.567 5.056 4.470 0.032 0.000 0.299 165 S C -0.308 174.337 174.600 0.076 0.000 1.116 165 S CA -0.689 57.559 58.200 0.079 0.000 0.912 165 S CB 1.708 64.954 63.200 0.078 0.000 1.130 165 S HN 0.045 nan 8.310 nan 0.000 0.501 166 I N 1.043 121.535 120.570 -0.130 0.000 2.509 166 I HA 0.581 4.771 4.170 0.032 0.000 0.293 166 I C 0.257 176.237 176.117 -0.228 0.000 1.020 166 I CA -0.512 60.664 61.300 -0.206 0.000 1.088 166 I CB 1.987 39.689 38.000 -0.496 0.000 1.267 166 I HN 0.745 nan 8.210 nan 0.000 0.430 167 G N 6.693 115.351 108.800 -0.237 0.000 2.470 167 G HA2 0.683 4.662 3.960 0.032 0.000 0.320 167 G HA3 0.683 4.662 3.960 0.032 0.000 0.320 167 G C -0.982 173.753 174.900 -0.276 0.000 1.245 167 G CA -0.499 44.439 45.100 -0.271 0.000 0.935 167 G HN 0.409 nan 8.290 nan 0.000 0.476 168 L N 2.356 123.410 121.223 -0.282 0.000 2.272 168 L HA 0.570 4.929 4.340 0.032 0.000 0.289 168 L C -0.221 176.647 176.870 -0.004 0.000 1.032 168 L CA -0.641 54.031 54.840 -0.280 0.000 0.810 168 L CB 1.483 43.120 42.059 -0.704 0.000 1.205 168 L HN 0.350 nan 8.230 nan 0.000 0.422 169 E N 2.090 122.343 120.200 0.090 0.000 2.393 169 E HA 0.193 4.563 4.350 0.032 0.000 0.273 169 E C -0.733 175.971 176.600 0.174 0.000 0.918 169 E CA -0.307 56.184 56.400 0.152 0.000 0.773 169 E CB 2.801 32.565 29.700 0.106 0.000 1.275 169 E HN 0.674 nan 8.360 nan 0.000 0.451 170 D N -1.031 119.467 120.400 0.164 0.000 2.469 170 D HA 0.008 4.667 4.640 0.032 0.000 0.213 170 D C 0.172 176.534 176.300 0.103 0.000 1.135 170 D CA -0.051 54.035 54.000 0.143 0.000 0.834 170 D CB 0.450 41.349 40.800 0.165 0.000 1.009 170 D HN 0.166 nan 8.370 nan 0.000 0.507 171 S N -0.678 115.081 115.700 0.098 0.000 2.566 171 S HA 0.241 4.731 4.470 0.032 0.000 0.298 171 S C 0.910 175.544 174.600 0.058 0.000 1.083 171 S CA -0.607 57.637 58.200 0.073 0.000 0.978 171 S CB 3.096 66.343 63.200 0.079 0.000 1.073 171 S HN -0.105 nan 8.310 nan 0.000 0.491 172 Q N 1.474 121.298 119.800 0.040 0.000 2.050 172 Q HA -0.087 4.272 4.340 0.032 0.000 0.202 172 Q C 2.165 178.184 176.000 0.032 0.000 0.980 172 Q CA 2.196 58.015 55.803 0.027 0.000 0.840 172 Q CB -0.998 27.750 28.738 0.016 0.000 0.898 172 Q HN 0.972 nan 8.270 nan 0.000 0.424 173 A N 0.334 123.179 122.820 0.041 0.000 1.908 173 A HA -0.129 4.210 4.320 0.032 0.000 0.218 173 A C 2.331 179.964 177.584 0.082 0.000 1.181 173 A CA 1.927 53.995 52.037 0.052 0.000 0.627 173 A CB -1.218 17.813 19.000 0.051 0.000 0.818 173 A HN 0.557 nan 8.150 nan 0.000 0.445 174 G N -0.039 108.826 108.800 0.109 0.000 2.418 174 G HA2 -0.158 3.821 3.960 0.032 0.000 0.217 174 G HA3 -0.158 3.821 3.960 0.032 0.000 0.217 174 G C 1.411 176.339 174.900 0.047 0.000 1.158 174 G CA 1.072 46.280 45.100 0.180 0.000 0.771 174 G HN 0.358 nan 8.290 nan 0.000 0.545 175 I N 0.856 121.430 120.570 0.006 0.000 2.163 175 I HA -0.182 4.007 4.170 0.032 0.000 0.243 175 I C 2.717 178.791 176.117 -0.072 0.000 1.085 175 I CA 1.488 62.754 61.300 -0.056 0.000 1.347 175 I CB -1.033 36.955 38.000 -0.020 0.000 1.044 175 I HN 0.243 nan 8.210 nan 0.000 0.408 176 Q N 1.154 120.940 119.800 -0.023 0.000 2.124 176 Q HA -0.093 4.266 4.340 0.032 0.000 0.202 176 Q C 2.230 178.220 176.000 -0.016 0.000 0.977 176 Q CA 2.142 57.935 55.803 -0.016 0.000 0.850 176 Q CB -0.309 28.433 28.738 0.007 0.000 0.901 176 Q HN 0.457 nan 8.270 nan 0.000 0.429 177 A N 0.084 122.915 122.820 0.019 0.000 1.902 177 A HA -0.149 4.190 4.320 0.032 0.000 0.217 177 A C 2.111 179.663 177.584 -0.053 0.000 1.181 177 A CA 1.517 53.607 52.037 0.087 0.000 0.623 177 A CB -0.700 18.489 19.000 0.315 0.000 0.818 177 A HN 0.477 nan 8.150 nan 0.000 0.443 178 I N -0.693 119.671 120.570 -0.343 0.000 2.202 178 I HA -0.260 3.929 4.170 0.032 0.000 0.242 178 I C 2.482 178.466 176.117 -0.222 0.000 1.091 178 I CA 1.587 62.571 61.300 -0.528 0.000 1.368 178 I CB -0.306 37.292 38.000 -0.669 0.000 1.058 178 I HN 0.275 nan 8.210 nan 0.000 0.410 179 K N 0.681 120.992 120.400 -0.148 0.000 2.032 179 K HA -0.212 4.128 4.320 0.032 0.000 0.209 179 K C 1.601 178.170 176.600 -0.051 0.000 1.048 179 K CA 1.789 58.025 56.287 -0.085 0.000 0.927 179 K CB -0.235 32.227 32.500 -0.063 0.000 0.712 179 K HN 0.259 nan 8.250 nan 0.000 0.441 180 D N -0.011 120.369 120.400 -0.033 0.000 2.350 180 D HA -0.086 4.573 4.640 0.032 0.000 0.216 180 D C 1.816 178.119 176.300 0.006 0.000 0.968 180 D CA 1.089 55.085 54.000 -0.006 0.000 0.894 180 D CB 0.024 40.830 40.800 0.009 0.000 0.909 180 D HN 0.238 nan 8.370 nan 0.000 0.520 181 S N -1.109 114.591 115.700 0.001 0.000 2.478 181 S HA 0.217 4.706 4.470 0.032 0.000 0.222 181 S C 1.796 176.407 174.600 0.018 0.000 1.008 181 S CA 0.845 59.058 58.200 0.023 0.000 0.928 181 S CB 0.568 63.802 63.200 0.056 0.000 0.781 181 S HN 0.261 nan 8.310 nan 0.000 0.518 182 G N 0.629 109.428 108.800 -0.003 0.000 2.179 182 G HA2 -0.012 3.967 3.960 0.032 0.000 0.220 182 G HA3 -0.012 3.967 3.960 0.032 0.000 0.220 182 G C 0.239 175.149 174.900 0.016 0.000 0.990 182 G CA -0.073 45.032 45.100 0.008 0.000 0.646 182 G HN 1.171 nan 8.290 nan 0.000 0.517 183 A N -0.247 122.571 122.820 -0.004 0.000 2.287 183 A HA 0.791 5.130 4.320 0.032 0.000 0.273 183 A C 0.154 177.722 177.584 -0.027 0.000 1.091 183 A CA -0.060 51.986 52.037 0.014 0.000 0.817 183 A CB 0.906 19.885 19.000 -0.035 0.000 1.069 183 A HN 1.407 nan 8.150 nan 0.000 0.492 184 L N 2.926 124.168 121.223 0.031 0.000 2.260 184 L HA 0.467 4.826 4.340 0.032 0.000 0.289 184 L C -2.156 174.667 176.870 -0.078 0.000 1.057 184 L CA -1.834 52.996 54.840 -0.017 0.000 0.811 184 L CB 1.039 43.130 42.059 0.053 0.000 1.184 184 L HN 0.433 nan 8.230 nan 0.000 0.429 185 P HA 0.308 nan 4.420 nan 0.000 0.282 185 P C -1.029 176.244 177.300 -0.045 0.000 1.249 185 P CA -0.195 62.835 63.100 -0.117 0.000 0.806 185 P CB 1.432 33.059 31.700 -0.123 0.000 0.984 186 I N 1.796 122.359 120.570 -0.011 0.000 2.540 186 I HA 0.310 4.499 4.170 0.032 0.000 0.280 186 I C 0.747 176.984 176.117 0.201 0.000 1.083 186 I CA -0.584 60.790 61.300 0.123 0.000 1.080 186 I CB 1.832 39.954 38.000 0.203 0.000 1.205 186 I HN 0.350 nan 8.210 nan 0.000 0.459 187 G N 4.012 112.905 108.800 0.154 0.000 2.562 187 G HA2 0.506 4.485 3.960 0.032 0.000 0.275 187 G HA3 0.506 4.485 3.960 0.032 0.000 0.275 187 G C -0.966 174.023 174.900 0.148 0.000 1.196 187 G CA -0.386 44.807 45.100 0.155 0.000 0.908 187 G HN 0.325 nan 8.290 nan 0.000 0.524 188 V N 0.839 120.827 119.914 0.123 0.000 2.483 188 V HA 0.837 4.976 4.120 0.032 0.000 0.297 188 V C 0.434 176.541 176.094 0.021 0.000 1.027 188 V CA 1.117 63.412 62.300 -0.009 0.000 0.855 188 V CB 0.917 32.719 31.823 -0.035 0.000 0.995 188 V HN 1.872 nan 8.190 nan 0.000 0.424 189 G N 6.662 115.449 108.800 -0.021 0.000 2.350 189 G HA2 0.202 4.181 3.960 0.032 0.000 0.085 189 G HA3 0.202 4.181 3.960 0.032 0.000 0.085 189 G C -0.682 174.203 174.900 -0.024 0.000 1.159 189 G CA -0.139 44.957 45.100 -0.007 0.000 1.146 189 G HN 1.340 nan 8.290 nan 0.000 0.449 190 R N 0.397 120.890 120.500 -0.012 0.000 2.698 190 R HA 0.650 5.010 4.340 0.032 0.000 0.275 190 R C -2.121 174.173 176.300 -0.010 0.000 1.001 190 R CA -1.098 54.991 56.100 -0.019 0.000 0.896 190 R CB 2.861 33.149 30.300 -0.020 0.000 1.218 190 R HN 0.309 nan 8.270 nan 0.000 0.462 191 P HA -0.225 nan 4.420 nan 0.000 0.217 191 P C 0.183 177.479 177.300 -0.006 0.000 1.148 191 P CA 1.421 64.517 63.100 -0.007 0.000 0.828 191 P CB 0.296 31.990 31.700 -0.010 0.000 0.783 192 E N -0.188 120.007 120.200 -0.009 0.000 2.209 192 E HA -0.159 4.210 4.350 0.032 0.000 0.196 192 E C 1.658 178.255 176.600 -0.005 0.000 0.993 192 E CA 1.364 57.759 56.400 -0.008 0.000 0.819 192 E CB -0.474 29.220 29.700 -0.010 0.000 0.745 192 E HN 0.395 nan 8.360 nan 0.000 0.477 193 D N -0.960 119.439 120.400 -0.002 0.000 2.323 193 D HA 0.011 4.670 4.640 0.032 0.000 0.218 193 D C 1.496 177.800 176.300 0.006 0.000 0.973 193 D CA 0.333 54.334 54.000 0.002 0.000 0.890 193 D CB 0.153 40.956 40.800 0.006 0.000 1.011 193 D HN 0.083 nan 8.370 nan 0.000 0.499 194 L N 0.102 121.329 121.223 0.007 0.000 2.249 194 L HA 0.302 4.661 4.340 0.032 0.000 0.207 194 L C 1.267 178.139 176.870 0.003 0.000 1.090 194 L CA 0.682 55.528 54.840 0.010 0.000 0.802 194 L CB -0.636 41.432 42.059 0.016 0.000 0.947 194 L HN 0.096 nan 8.230 nan 0.000 0.453 195 G N -1.048 107.752 108.800 -0.001 0.000 2.406 195 G HA2 -0.083 3.897 3.960 0.032 0.000 0.680 195 G HA3 -0.083 3.897 3.960 0.032 0.000 0.680 195 G C -0.563 174.333 174.900 -0.005 0.000 1.338 195 G CA -0.310 44.787 45.100 -0.004 0.000 0.941 195 G HN -0.026 nan 8.290 nan 0.000 0.633 196 D N -0.146 120.249 120.400 -0.008 0.000 2.369 196 D HA 0.067 4.727 4.640 0.032 0.000 0.211 196 D C 1.120 177.413 176.300 -0.010 0.000 1.077 196 D CA 0.818 54.813 54.000 -0.008 0.000 0.842 196 D CB 0.494 41.288 40.800 -0.009 0.000 0.947 196 D HN 0.578 nan 8.370 nan 0.000 0.509 197 D N 1.065 121.457 120.400 -0.013 0.000 2.388 197 D HA 0.003 4.662 4.640 0.032 0.000 0.221 197 D C 0.783 177.071 176.300 -0.020 0.000 1.133 197 D CA -0.206 53.784 54.000 -0.018 0.000 0.831 197 D CB 0.378 41.166 40.800 -0.021 0.000 0.962 197 D HN 0.135 nan 8.370 nan 0.000 0.502 198 I N -2.566 117.997 120.570 -0.011 0.000 2.994 198 I HA 0.460 4.649 4.170 0.032 0.000 0.306 198 I C -0.711 175.415 176.117 0.015 0.000 1.195 198 I CA -1.374 59.921 61.300 -0.007 0.000 1.001 198 I CB 1.471 39.465 38.000 -0.010 0.000 1.244 198 I HN -0.353 nan 8.210 nan 0.000 0.437 199 V N 4.662 124.595 119.914 0.031 0.000 2.655 199 V HA 0.293 4.433 4.120 0.032 0.000 0.300 199 V C 0.433 176.592 176.094 0.108 0.000 1.044 199 V CA 0.228 62.577 62.300 0.081 0.000 1.095 199 V CB 0.787 32.675 31.823 0.109 0.000 0.952 199 V HN 0.532 nan 8.190 nan 0.000 0.485 200 I N 4.685 125.314 120.570 0.097 0.000 2.569 200 I HA 0.462 4.651 4.170 0.032 0.000 0.290 200 I C -0.558 175.543 176.117 -0.027 0.000 1.088 200 I CA -0.905 60.424 61.300 0.048 0.000 1.047 200 I CB 2.300 40.307 38.000 0.010 0.000 1.237 200 I HN 0.482 nan 8.210 nan 0.000 0.421 201 V N 3.257 123.095 119.914 -0.126 0.000 2.483 201 V HA 0.482 4.622 4.120 0.032 0.000 0.295 201 V C -2.296 173.646 176.094 -0.253 0.000 1.035 201 V CA -1.717 60.398 62.300 -0.307 0.000 0.896 201 V CB 1.295 32.809 31.823 -0.515 0.000 0.986 201 V HN 0.524 nan 8.190 nan 0.000 0.447 202 P HA -0.040 nan 4.420 nan 0.000 0.218 202 P C -0.228 177.004 177.300 -0.113 0.000 1.148 202 P CA 1.695 64.695 63.100 -0.166 0.000 0.822 202 P CB -0.006 31.576 31.700 -0.198 0.000 0.784 203 D N -5.532 114.815 120.400 -0.088 0.000 2.609 203 D HA 0.147 4.807 4.640 0.032 0.000 0.239 203 D C 0.637 176.853 176.300 -0.140 0.000 1.229 203 D CA -0.653 53.303 54.000 -0.073 0.000 0.808 203 D CB 0.014 40.797 40.800 -0.029 0.000 1.448 203 D HN -0.226 nan 8.370 nan 0.000 0.433 204 T N -1.927 112.534 114.554 -0.155 0.000 3.007 204 T HA -0.163 4.206 4.350 0.032 0.000 0.270 204 T C 1.734 176.370 174.700 -0.108 0.000 1.107 204 T CA 1.268 63.276 62.100 -0.154 0.000 1.118 204 T CB -0.737 68.249 68.868 0.197 0.000 0.889 204 T HN 0.504 nan 8.240 nan 0.000 0.506 205 S N 1.167 116.753 115.700 -0.190 0.000 2.465 205 S HA -0.173 4.316 4.470 0.032 0.000 0.241 205 S C 1.400 175.756 174.600 -0.407 0.000 1.000 205 S CA 0.949 58.980 58.200 -0.281 0.000 0.964 205 S CB -0.875 62.091 63.200 -0.390 0.000 0.763 205 S HN 0.814 nan 8.310 nan 0.000 0.512 206 H N -0.982 117.961 119.070 -0.211 0.000 2.539 206 H HA 0.298 4.873 4.556 0.032 0.000 0.269 206 H C -0.357 174.825 175.328 -0.243 0.000 0.980 206 H CA -0.026 55.839 56.048 -0.304 0.000 1.152 206 H CB -0.203 29.266 29.762 -0.488 0.000 1.407 206 H HN 0.515 nan 8.280 nan 0.000 0.564 207 Y N 2.643 122.926 120.300 -0.029 0.000 2.568 207 Y HA 0.086 4.655 4.550 0.032 0.000 0.338 207 Y C 0.549 176.501 175.900 0.087 0.000 1.245 207 Y CA -0.825 57.306 58.100 0.052 0.000 1.667 207 Y CB -0.085 38.418 38.460 0.071 0.000 1.568 207 Y HN 0.139 nan 8.280 nan 0.000 0.471 208 T N -1.642 113.085 114.554 0.289 0.000 2.950 208 T HA 0.186 4.556 4.350 0.032 0.000 0.288 208 T C 0.678 175.520 174.700 0.237 0.000 1.035 208 T CA -1.002 61.227 62.100 0.215 0.000 1.028 208 T CB 1.784 70.754 68.868 0.170 0.000 1.109 208 T HN 0.381 nan 8.240 nan 0.000 0.514 209 L N 0.687 122.016 121.223 0.176 0.000 2.079 209 L HA 0.032 4.392 4.340 0.032 0.000 0.210 209 L C 2.502 179.487 176.870 0.192 0.000 1.081 209 L CA 2.018 56.966 54.840 0.180 0.000 0.752 209 L CB -1.117 41.015 42.059 0.122 0.000 0.896 209 L HN 0.991 nan 8.230 nan 0.000 0.433 210 E N -1.427 118.877 120.200 0.173 0.000 2.051 210 E HA -0.289 4.080 4.350 0.032 0.000 0.192 210 E C 2.166 178.884 176.600 0.197 0.000 0.991 210 E CA 1.427 57.923 56.400 0.161 0.000 0.799 210 E CB -0.362 29.422 29.700 0.140 0.000 0.748 210 E HN 0.502 nan 8.360 nan 0.000 0.449 211 F N 1.275 121.294 119.950 0.114 0.000 2.102 211 F HA -0.157 4.389 4.527 0.032 0.000 0.298 211 F C 1.896 177.771 175.800 0.125 0.000 1.105 211 F CA 1.269 59.340 58.000 0.117 0.000 1.239 211 F CB -0.149 38.930 39.000 0.131 0.000 0.991 211 F HN 0.014 nan 8.300 nan 0.000 0.474 212 L N 0.122 121.470 121.223 0.207 0.000 2.042 212 L HA -0.273 4.086 4.340 0.032 0.000 0.210 212 L C 2.443 179.373 176.870 0.100 0.000 1.076 212 L CA 1.833 56.705 54.840 0.052 0.000 0.749 212 L CB -0.963 41.096 42.059 0.001 0.000 0.893 212 L HN 0.167 nan 8.230 nan 0.000 0.432 213 K N -0.049 120.499 120.400 0.247 0.000 2.026 213 K HA -0.243 4.096 4.320 0.032 0.000 0.208 213 K C 2.053 178.761 176.600 0.180 0.000 1.048 213 K CA 1.580 58.051 56.287 0.306 0.000 0.929 213 K CB -0.128 32.484 32.500 0.187 0.000 0.713 213 K HN 0.076 nan 8.250 nan 0.000 0.439 214 E N 0.954 121.175 120.200 0.035 0.000 2.118 214 E HA -0.144 4.225 4.350 0.032 0.000 0.195 214 E C 1.753 178.290 176.600 -0.104 0.000 0.992 214 E CA 0.974 57.350 56.400 -0.039 0.000 0.804 214 E CB -0.053 29.593 29.700 -0.090 0.000 0.741 214 E HN 0.025 nan 8.360 nan 0.000 0.458 215 V N 0.288 120.067 119.914 -0.224 0.000 2.427 215 V HA -0.175 3.965 4.120 0.032 0.000 0.248 215 V C 2.036 178.111 176.094 -0.032 0.000 1.051 215 V CA 1.708 63.874 62.300 -0.223 0.000 1.048 215 V CB -0.675 30.943 31.823 -0.341 0.000 0.666 215 V HN 0.522 nan 8.190 nan 0.000 0.456 216 W N 0.227 121.469 121.300 -0.097 0.000 2.388 216 W HA -0.108 4.571 4.660 0.032 0.000 0.294 216 W C 2.020 178.542 176.519 0.006 0.000 1.212 216 W CA 1.313 58.654 57.345 -0.007 0.000 1.271 216 W CB -0.135 29.430 29.460 0.175 0.000 1.126 216 W HN 0.238 nan 8.180 nan 0.000 0.535 217 L N 0.538 121.852 121.223 0.151 0.000 1.988 217 L HA -0.249 4.110 4.340 0.032 0.000 0.207 217 L C 2.517 179.349 176.870 -0.063 0.000 1.071 217 L CA 1.550 56.419 54.840 0.048 0.000 0.744 217 L CB -1.086 41.016 42.059 0.071 0.000 0.893 217 L HN -0.096 nan 8.230 nan 0.000 0.433 218 Q N -0.300 119.461 119.800 -0.064 0.000 2.561 218 Q HA -0.207 4.152 4.340 0.032 0.000 0.217 218 Q C 1.847 177.774 176.000 -0.123 0.000 0.980 218 Q CA 0.729 56.482 55.803 -0.084 0.000 0.927 218 Q CB 0.034 28.726 28.738 -0.077 0.000 0.980 218 Q HN 0.375 nan 8.270 nan 0.000 0.525 219 K N 0.640 120.927 120.400 -0.188 0.000 2.202 219 K HA -0.041 4.299 4.320 0.032 0.000 0.201 219 K C 0.961 177.408 176.600 -0.256 0.000 1.051 219 K CA 0.027 56.165 56.287 -0.249 0.000 0.977 219 K CB 0.279 32.542 32.500 -0.394 0.000 0.792 219 K HN 0.011 nan 8.250 nan 0.000 0.469 220 Q N 2.067 121.701 119.800 -0.277 0.000 2.477 220 Q HA -0.102 4.258 4.340 0.032 0.000 0.276 220 Q C -1.217 174.702 176.000 -0.134 0.000 1.317 220 Q CA 1.009 56.684 55.803 -0.214 0.000 0.963 220 Q CB 0.032 28.675 28.738 -0.159 0.000 1.451 220 Q HN 0.088 nan 8.270 nan 0.000 0.492 221 K N 0.000 120.323 120.400 -0.129 0.000 2.780 221 K HA 0.000 4.339 4.320 0.032 0.000 0.191 221 K CA 0.000 56.233 56.287 -0.089 0.000 0.838 221 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543