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 2nx3_1_E DATA FIRST_RESID 3 DATA SEQUENCE KFLVIAGPNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG LGDKSGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DAPTALPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.694 176.600 0.157 0.000 0.988 3 K CA 0.000 56.360 56.287 0.121 0.000 0.838 3 K CB 0.000 32.553 32.500 0.089 0.000 1.064 4 F N 4.476 124.423 119.950 -0.005 0.000 2.518 4 F HA 0.296 4.823 4.527 -0.000 0.000 0.359 4 F C -0.367 175.386 175.800 -0.078 0.000 1.118 4 F CA -0.170 57.813 58.000 -0.029 0.000 1.287 4 F CB 0.575 39.546 39.000 -0.050 0.000 1.132 4 F HN 0.445 nan 8.300 nan 0.000 0.587 5 L N 6.173 127.044 121.223 -0.586 0.000 2.295 5 L HA 0.598 4.938 4.340 -0.000 0.000 0.285 5 L C -1.410 175.106 176.870 -0.590 0.000 1.035 5 L CA -0.685 53.877 54.840 -0.463 0.000 0.806 5 L CB 1.289 43.139 42.059 -0.348 0.000 1.214 5 L HN 0.353 nan 8.230 nan 0.000 0.426 6 V N 6.684 126.341 119.914 -0.428 0.000 2.357 6 V HA 0.362 4.481 4.120 -0.000 0.000 0.281 6 V C 0.042 176.006 176.094 -0.216 0.000 1.015 6 V CA -0.357 61.732 62.300 -0.352 0.000 0.827 6 V CB 1.469 32.998 31.823 -0.489 0.000 1.018 6 V HN 0.558 nan 8.190 nan 0.000 0.432 7 I N 4.485 124.941 120.570 -0.191 0.000 2.325 7 I HA 0.783 4.953 4.170 -0.000 0.000 0.291 7 I C 0.434 176.338 176.117 -0.356 0.000 1.019 7 I CA 0.030 61.209 61.300 -0.202 0.000 1.302 7 I CB 1.380 39.312 38.000 -0.112 0.000 1.401 7 I HN 0.687 nan 8.210 nan 0.000 0.485 8 A N 4.545 127.182 122.820 -0.305 0.000 2.609 8 A HA 0.999 5.319 4.320 -0.000 0.000 0.291 8 A C -0.360 176.942 177.584 -0.470 0.000 1.096 8 A CA -0.097 51.721 52.037 -0.366 0.000 0.684 8 A CB 1.912 20.818 19.000 -0.157 0.000 1.282 8 A HN 0.965 nan 8.150 nan 0.000 0.412 9 G N -0.832 107.683 108.800 -0.474 0.000 2.362 9 G HA2 0.447 4.407 3.960 -0.000 0.000 0.288 9 G HA3 0.447 4.407 3.960 -0.000 0.000 0.288 9 G C -3.612 171.053 174.900 -0.391 0.000 1.305 9 G CA -0.460 44.262 45.100 -0.629 0.000 0.910 9 G HN 0.658 nan 8.290 nan 0.000 0.518 10 P HA 0.221 nan 4.420 nan 0.000 0.271 10 P C 0.653 177.920 177.300 -0.055 0.000 1.216 10 P CA -0.154 62.888 63.100 -0.097 0.000 0.776 10 P CB 0.999 32.698 31.700 -0.002 0.000 0.881 11 N N 2.686 121.404 118.700 0.031 0.000 2.058 11 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 11 N C 0.010 175.581 175.510 0.101 0.000 1.037 11 N CA 1.418 54.515 53.050 0.079 0.000 0.848 11 N CB -0.113 38.446 38.487 0.120 0.000 1.021 11 N HN 0.467 nan 8.380 nan 0.000 0.422 12 A N -0.680 122.228 122.820 0.146 0.000 2.454 12 A HA 0.562 4.882 4.320 -0.000 0.000 0.302 12 A C -0.749 176.977 177.584 0.238 0.000 1.079 12 A CA -0.730 51.420 52.037 0.188 0.000 0.731 12 A CB 0.952 20.112 19.000 0.266 0.000 1.299 12 A HN 0.229 nan 8.150 nan 0.000 0.413 13 I N 2.340 123.068 120.570 0.263 0.000 2.453 13 I HA 0.026 4.196 4.170 -0.000 0.000 0.300 13 I C 0.882 177.228 176.117 0.382 0.000 1.159 13 I CA 0.331 61.829 61.300 0.329 0.000 1.379 13 I CB 0.043 38.276 38.000 0.389 0.000 1.460 13 I HN 0.836 nan 8.210 nan 0.000 0.601 14 E N 3.622 124.012 120.200 0.316 0.000 2.230 14 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 14 E C 0.366 177.197 176.600 0.385 0.000 0.987 14 E CA 0.382 56.932 56.400 0.250 0.000 0.841 14 E CB 0.258 29.997 29.700 0.065 0.000 0.783 14 E HN 0.744 nan 8.360 nan 0.000 0.481 15 S N -0.990 114.943 115.700 0.388 0.000 2.622 15 S HA 0.087 4.557 4.470 -0.000 0.000 0.275 15 S C -0.003 174.808 174.600 0.350 0.000 1.112 15 S CA -0.890 57.549 58.200 0.398 0.000 0.837 15 S CB 1.367 64.704 63.200 0.228 0.000 1.082 15 S HN 0.067 nan 8.310 nan 0.000 0.456 16 E N 0.349 120.755 120.200 0.343 0.000 2.358 16 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 16 E C 1.502 178.175 176.600 0.122 0.000 1.010 16 E CA 0.937 57.436 56.400 0.165 0.000 0.856 16 E CB -0.008 29.733 29.700 0.069 0.000 0.795 16 E HN 0.713 nan 8.360 nan 0.000 0.504 17 E N 0.145 120.425 120.200 0.133 0.000 2.152 17 E HA -0.177 4.172 4.350 -0.000 0.000 0.192 17 E C 2.026 178.671 176.600 0.074 0.000 0.983 17 E CA 0.514 56.968 56.400 0.090 0.000 0.818 17 E CB 0.092 29.841 29.700 0.081 0.000 0.758 17 E HN 0.256 nan 8.360 nan 0.000 0.467 18 L N 0.476 121.752 121.223 0.087 0.000 2.068 18 L HA -0.073 4.267 4.340 -0.000 0.000 0.204 18 L C 2.059 178.975 176.870 0.076 0.000 1.076 18 L CA 1.103 55.969 54.840 0.044 0.000 0.753 18 L CB -0.436 41.644 42.059 0.036 0.000 0.910 18 L HN 0.154 nan 8.230 nan 0.000 0.439 19 L N -0.520 120.787 121.223 0.141 0.000 1.971 19 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 19 L C 2.443 179.327 176.870 0.023 0.000 1.072 19 L CA 2.006 56.955 54.840 0.182 0.000 0.758 19 L CB -1.116 41.022 42.059 0.131 0.000 0.889 19 L HN 0.216 nan 8.230 nan 0.000 0.433 20 L N -1.053 120.199 121.223 0.048 0.000 2.191 20 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 20 L C 2.530 179.439 176.870 0.064 0.000 1.103 20 L CA 0.803 55.737 54.840 0.158 0.000 0.769 20 L CB -0.537 41.649 42.059 0.211 0.000 0.908 20 L HN 0.253 nan 8.230 nan 0.000 0.438 21 K N 0.630 121.049 120.400 0.032 0.000 2.001 21 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 21 K C 1.828 178.390 176.600 -0.064 0.000 1.048 21 K CA 1.716 58.000 56.287 -0.005 0.000 0.932 21 K CB -0.516 31.979 32.500 -0.007 0.000 0.715 21 K HN 0.026 nan 8.250 nan 0.000 0.437 22 V N 0.469 120.362 119.914 -0.035 0.000 2.283 22 V HA -0.075 4.045 4.120 -0.000 0.000 0.243 22 V C 2.353 178.402 176.094 -0.075 0.000 1.039 22 V CA 2.016 64.305 62.300 -0.018 0.000 1.016 22 V CB -1.192 30.673 31.823 0.071 0.000 0.650 22 V HN 0.586 nan 8.190 nan 0.000 0.449 23 G N -0.666 108.074 108.800 -0.100 0.000 2.517 23 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.222 23 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.222 23 G C 1.500 175.748 174.900 -1.087 0.000 1.109 23 G CA 1.203 45.999 45.100 -0.507 0.000 0.746 23 G HN 0.602 nan 8.290 nan 0.000 0.576 24 E N -0.083 119.516 120.200 -1.002 0.000 2.072 24 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 24 E C 2.308 178.671 176.600 -0.395 0.000 0.985 24 E CA 1.194 57.105 56.400 -0.813 0.000 0.801 24 E CB -0.068 29.497 29.700 -0.225 0.000 0.750 24 E HN 0.419 nan 8.360 nan 0.000 0.452 25 E N 0.852 120.892 120.200 -0.267 0.000 2.047 25 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 25 E C 1.908 178.376 176.600 -0.220 0.000 0.987 25 E CA 1.257 57.552 56.400 -0.175 0.000 0.799 25 E CB -0.293 29.341 29.700 -0.110 0.000 0.752 25 E HN 0.367 nan 8.360 nan 0.000 0.449 26 I N 0.402 120.826 120.570 -0.242 0.000 2.264 26 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 26 I C 2.271 178.125 176.117 -0.438 0.000 1.111 26 I CA 1.244 62.358 61.300 -0.310 0.000 1.382 26 I CB -0.312 37.614 38.000 -0.125 0.000 1.060 26 I HN 0.090 nan 8.210 nan 0.000 0.418 27 K N 1.472 121.657 120.400 -0.359 0.000 2.057 27 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 27 K C 2.203 178.684 176.600 -0.198 0.000 1.049 27 K CA 1.477 57.619 56.287 -0.243 0.000 0.931 27 K CB -0.279 32.120 32.500 -0.168 0.000 0.714 27 K HN 0.110 nan 8.250 nan 0.000 0.440 28 R N -0.025 120.359 120.500 -0.193 0.000 2.075 28 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 28 R C 2.155 178.342 176.300 -0.188 0.000 1.126 28 R CA 1.315 57.328 56.100 -0.144 0.000 0.963 28 R CB -0.238 29.995 30.300 -0.111 0.000 0.858 28 R HN 0.218 nan 8.270 nan 0.000 0.435 29 L N 0.686 121.753 121.223 -0.261 0.000 2.131 29 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 29 L C 2.474 179.175 176.870 -0.282 0.000 1.092 29 L CA 1.520 56.231 54.840 -0.216 0.000 0.759 29 L CB -0.407 41.511 42.059 -0.236 0.000 0.903 29 L HN 0.340 nan 8.230 nan 0.000 0.435 30 S N -1.395 113.956 115.700 -0.581 0.000 2.481 30 S HA -0.070 4.399 4.470 -0.000 0.000 0.231 30 S C 1.571 176.185 174.600 0.024 0.000 0.996 30 S CA 0.474 58.560 58.200 -0.190 0.000 0.942 30 S CB -0.100 63.007 63.200 -0.156 0.000 0.768 30 S HN 0.352 nan 8.310 nan 0.000 0.520 31 E N 0.960 121.117 120.200 -0.071 0.000 2.479 31 E HA 0.201 4.551 4.350 -0.000 0.000 0.193 31 E C 1.473 178.018 176.600 -0.092 0.000 1.049 31 E CA 0.317 56.688 56.400 -0.049 0.000 0.870 31 E CB 0.162 29.828 29.700 -0.057 0.000 0.944 31 E HN 0.697 nan 8.360 nan 0.000 0.492 32 K N -0.586 119.707 120.400 -0.179 0.000 2.387 32 K HA 0.118 4.438 4.320 -0.000 0.000 0.197 32 K C -0.255 176.084 176.600 -0.435 0.000 1.127 32 K CA 0.092 56.147 56.287 -0.387 0.000 0.950 32 K CB 0.573 32.682 32.500 -0.652 0.000 1.017 32 K HN -0.129 nan 8.250 nan 0.000 0.519 33 F N 2.297 122.341 119.950 0.157 0.000 2.319 33 F HA 0.334 4.861 4.527 -0.000 0.000 0.356 33 F C 0.665 176.596 175.800 0.217 0.000 1.100 33 F CA -0.822 57.298 58.000 0.200 0.000 1.220 33 F CB 1.334 40.509 39.000 0.292 0.000 1.506 33 F HN -0.236 nan 8.300 nan 0.000 0.512 34 K N 0.917 121.465 120.400 0.246 0.000 2.211 34 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 34 K C 1.587 178.298 176.600 0.185 0.000 1.050 34 K CA 0.833 57.235 56.287 0.191 0.000 0.945 34 K CB -0.011 32.558 32.500 0.114 0.000 0.732 34 K HN 0.517 nan 8.250 nan 0.000 0.451 35 E N 0.883 121.195 120.200 0.188 0.000 2.502 35 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 35 E C 0.186 176.866 176.600 0.133 0.000 1.062 35 E CA 0.007 56.492 56.400 0.142 0.000 0.867 35 E CB -0.309 29.464 29.700 0.121 0.000 0.888 35 E HN -0.131 nan 8.360 nan 0.000 0.510 36 V N 1.456 121.463 119.914 0.155 0.000 2.483 36 V HA 0.226 4.346 4.120 -0.000 0.000 0.295 36 V C -0.015 176.061 176.094 -0.030 0.000 1.035 36 V CA -0.849 61.452 62.300 0.002 0.000 0.896 36 V CB 1.724 33.439 31.823 -0.179 0.000 0.986 36 V HN 0.138 nan 8.190 nan 0.000 0.447 37 E N 3.791 123.920 120.200 -0.119 0.000 2.042 37 E HA 0.365 4.715 4.350 -0.000 0.000 0.260 37 E C -1.062 175.461 176.600 -0.128 0.000 0.975 37 E CA -0.479 55.899 56.400 -0.037 0.000 0.799 37 E CB 0.327 30.025 29.700 -0.004 0.000 1.131 37 E HN 0.519 nan 8.360 nan 0.000 0.423 38 F N 2.293 122.274 119.950 0.052 0.000 2.450 38 F HA 0.245 4.772 4.527 -0.000 0.000 0.339 38 F C 0.234 176.052 175.800 0.030 0.000 1.146 38 F CA -0.270 57.750 58.000 0.034 0.000 1.267 38 F CB 1.129 40.166 39.000 0.061 0.000 1.178 38 F HN 0.101 nan 8.300 nan 0.000 0.585 39 V N 3.889 123.916 119.914 0.189 0.000 2.559 39 V HA 0.127 4.247 4.120 -0.000 0.000 0.289 39 V C -0.788 175.379 176.094 0.120 0.000 1.036 39 V CA -0.952 61.425 62.300 0.129 0.000 0.887 39 V CB 1.290 33.129 31.823 0.026 0.000 1.022 39 V HN 0.545 nan 8.190 nan 0.000 0.442 40 F N 5.800 125.776 119.950 0.042 0.000 2.543 40 F HA 0.455 4.982 4.527 -0.000 0.000 0.375 40 F C 0.375 176.180 175.800 0.008 0.000 1.075 40 F CA 0.649 58.656 58.000 0.010 0.000 1.225 40 F CB 0.405 39.413 39.000 0.014 0.000 1.099 40 F HN 0.427 nan 8.300 nan 0.000 0.561 41 K N 4.529 124.581 120.400 -0.579 0.000 2.375 41 K HA 0.631 4.951 4.320 -0.000 0.000 0.249 41 K C -1.673 174.691 176.600 -0.393 0.000 0.942 41 K CA -0.548 55.557 56.287 -0.304 0.000 0.806 41 K CB 1.918 34.291 32.500 -0.211 0.000 1.227 41 K HN 0.657 nan 8.250 nan 0.000 0.430 42 S N 1.046 116.702 115.700 -0.073 0.000 2.604 42 S HA 0.293 4.763 4.470 -0.000 0.000 0.296 42 S C -1.741 172.917 174.600 0.095 0.000 1.097 42 S CA -0.532 57.675 58.200 0.012 0.000 0.883 42 S CB 0.914 64.182 63.200 0.114 0.000 1.081 42 S HN 0.527 nan 8.310 nan 0.000 0.448 43 S N 3.173 118.909 115.700 0.059 0.000 2.525 43 S HA 0.423 4.893 4.470 -0.000 0.000 0.278 43 S C 0.779 175.394 174.600 0.025 0.000 1.234 43 S CA -0.565 57.612 58.200 -0.038 0.000 1.058 43 S CB 0.365 63.513 63.200 -0.087 0.000 0.983 43 S HN 0.682 nan 8.310 nan 0.000 0.495 44 F N 0.311 120.341 119.950 0.133 0.000 2.743 44 F HA 0.471 4.998 4.527 -0.000 0.000 0.297 44 F C 0.385 176.209 175.800 0.040 0.000 1.131 44 F CA -0.453 57.620 58.000 0.122 0.000 1.426 44 F CB -0.014 39.067 39.000 0.134 0.000 1.116 44 F HN 0.465 nan 8.300 nan 0.000 0.583 45 D N 0.262 120.440 120.400 -0.371 0.000 2.931 45 D HA 0.208 4.847 4.640 -0.000 0.000 0.215 45 D C -1.465 174.609 176.300 -0.376 0.000 1.297 45 D CA -0.547 53.260 54.000 -0.322 0.000 0.892 45 D CB 1.219 41.876 40.800 -0.238 0.000 1.642 45 D HN -0.188 nan 8.370 nan 0.000 0.560 46 K N 3.107 123.351 120.400 -0.260 0.000 2.206 46 K HA 0.483 4.803 4.320 -0.000 0.000 0.268 46 K C 0.433 176.927 176.600 -0.176 0.000 1.111 46 K CA -0.234 55.964 56.287 -0.149 0.000 0.955 46 K CB 1.008 33.462 32.500 -0.076 0.000 1.406 46 K HN 0.500 nan 8.250 nan 0.000 0.427 47 A N 2.789 125.465 122.820 -0.240 0.000 2.167 47 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 47 A C 0.934 178.512 177.584 -0.011 0.000 1.151 47 A CA 0.766 52.694 52.037 -0.182 0.000 0.735 47 A CB -0.329 18.492 19.000 -0.299 0.000 0.802 47 A HN 0.657 nan 8.150 nan 0.000 0.467 48 N N -0.647 118.087 118.700 0.057 0.000 2.338 48 N HA 0.094 4.834 4.740 -0.000 0.000 0.251 48 N C -0.143 175.426 175.510 0.098 0.000 1.199 48 N CA -0.550 52.570 53.050 0.117 0.000 0.879 48 N CB 0.032 38.696 38.487 0.294 0.000 1.159 48 N HN 0.023 nan 8.380 nan 0.000 0.514 49 R N 0.022 120.550 120.500 0.046 0.000 2.811 49 R HA 0.077 4.417 4.340 -0.000 0.000 0.265 49 R C 0.827 177.148 176.300 0.035 0.000 1.026 49 R CA 0.087 56.215 56.100 0.046 0.000 1.142 49 R CB 0.158 30.474 30.300 0.026 0.000 1.027 49 R HN 0.204 nan 8.270 nan 0.000 0.465 50 S N 0.133 115.855 115.700 0.036 0.000 2.357 50 S HA -0.063 4.407 4.470 -0.000 0.000 0.221 50 S C 0.957 175.542 174.600 -0.025 0.000 1.031 50 S CA 0.849 59.055 58.200 0.010 0.000 0.982 50 S CB 0.108 63.320 63.200 0.020 0.000 0.853 50 S HN 0.602 nan 8.310 nan 0.000 0.458 51 S N -0.187 115.497 115.700 -0.028 0.000 2.537 51 S HA 0.434 4.904 4.470 -0.000 0.000 0.301 51 S C 0.597 175.157 174.600 -0.065 0.000 1.092 51 S CA -0.677 57.471 58.200 -0.088 0.000 1.048 51 S CB 1.135 64.266 63.200 -0.115 0.000 1.053 51 S HN 0.181 nan 8.310 nan 0.000 0.501 52 I N 3.696 124.196 120.570 -0.117 0.000 2.756 52 I HA -0.043 4.127 4.170 -0.000 0.000 0.262 52 I C 1.383 177.574 176.117 0.124 0.000 1.225 52 I CA 1.739 63.031 61.300 -0.013 0.000 1.472 52 I CB -0.346 37.651 38.000 -0.005 0.000 1.094 52 I HN 0.815 nan 8.210 nan 0.000 0.454 53 H N -1.075 118.009 119.070 0.023 0.000 2.547 53 H HA 0.243 4.799 4.556 -0.000 0.000 0.266 53 H C 0.706 176.066 175.328 0.053 0.000 0.988 53 H CA -0.303 55.766 56.048 0.034 0.000 1.147 53 H CB 0.055 29.836 29.762 0.030 0.000 1.365 53 H HN 0.209 nan 8.280 nan 0.000 0.589 54 S N 0.935 116.728 115.700 0.154 0.000 2.585 54 S HA 0.084 4.554 4.470 -0.000 0.000 0.277 54 S C -0.191 174.500 174.600 0.151 0.000 1.241 54 S CA -0.817 57.468 58.200 0.141 0.000 1.041 54 S CB 0.998 64.258 63.200 0.099 0.000 0.987 54 S HN 0.193 nan 8.310 nan 0.000 0.512 55 F N 2.259 122.226 119.950 0.029 0.000 2.626 55 F HA 0.105 4.632 4.527 -0.000 0.000 0.354 55 F C 1.397 177.194 175.800 -0.006 0.000 1.168 55 F CA 0.586 58.590 58.000 0.007 0.000 1.368 55 F CB 0.449 39.449 39.000 -0.000 0.000 1.092 55 F HN 0.624 nan 8.300 nan 0.000 0.612 56 R N 1.846 121.760 120.500 -0.977 0.000 2.562 56 R HA 0.443 4.783 4.340 -0.000 0.000 0.191 56 R C 0.326 176.069 176.300 -0.928 0.000 0.835 56 R CA 0.049 55.732 56.100 -0.695 0.000 1.036 56 R CB 0.603 30.684 30.300 -0.365 0.000 1.437 56 R HN 0.894 nan 8.270 nan 0.000 0.654 57 G N -0.089 107.903 108.800 -1.346 0.000 2.362 57 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.288 57 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.288 57 G C -1.326 173.273 174.900 -0.502 0.000 1.305 57 G CA -0.858 43.748 45.100 -0.824 0.000 0.910 57 G HN 0.218 nan 8.290 nan 0.000 0.518 58 H N 0.713 119.816 119.070 0.055 0.000 2.490 58 H HA 0.494 5.050 4.556 -0.000 0.000 0.285 58 H C 1.255 176.664 175.328 0.136 0.000 1.127 58 H CA 0.436 56.507 56.048 0.039 0.000 0.993 58 H CB 0.150 29.821 29.762 -0.152 0.000 1.653 58 H HN 1.937 nan 8.280 nan 0.000 0.557 59 G N 0.757 109.691 108.800 0.222 0.000 2.755 59 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 59 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 59 G C 0.796 175.832 174.900 0.227 0.000 1.427 59 G CA -0.071 45.163 45.100 0.224 0.000 0.873 59 G HN 0.466 nan 8.290 nan 0.000 0.580 60 L N 0.434 121.706 121.223 0.082 0.000 2.127 60 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 60 L C 2.982 179.754 176.870 -0.164 0.000 1.089 60 L CA 2.520 57.141 54.840 -0.366 0.000 0.757 60 L CB -0.321 41.489 42.059 -0.415 0.000 0.899 60 L HN 0.897 nan 8.230 nan 0.000 0.434 61 E N -0.224 119.988 120.200 0.020 0.000 2.007 61 E HA -0.354 3.996 4.350 -0.000 0.000 0.194 61 E C 2.188 178.845 176.600 0.096 0.000 0.999 61 E CA 1.912 58.344 56.400 0.053 0.000 0.811 61 E CB -1.390 28.365 29.700 0.091 0.000 0.762 61 E HN 0.618 nan 8.360 nan 0.000 0.450 62 Y N 2.571 122.910 120.300 0.066 0.000 2.256 62 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 62 Y C 2.384 178.355 175.900 0.120 0.000 1.155 62 Y CA 1.838 59.998 58.100 0.100 0.000 1.203 62 Y CB -0.577 37.978 38.460 0.160 0.000 0.980 62 Y HN 0.169 nan 8.280 nan 0.000 0.530 63 G N -0.604 108.324 108.800 0.213 0.000 2.556 63 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 63 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 63 G C 1.681 176.609 174.900 0.048 0.000 1.258 63 G CA 1.520 46.733 45.100 0.188 0.000 0.811 63 G HN 0.272 nan 8.290 nan 0.000 0.557 64 V N 1.520 121.409 119.914 -0.041 0.000 2.428 64 V HA -0.239 3.881 4.120 -0.000 0.000 0.255 64 V C 2.765 178.839 176.094 -0.033 0.000 1.080 64 V CA 2.325 64.599 62.300 -0.043 0.000 1.083 64 V CB -0.443 31.324 31.823 -0.094 0.000 0.665 64 V HN 0.374 nan 8.190 nan 0.000 0.461 65 K N 0.335 120.696 120.400 -0.064 0.000 2.116 65 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 65 K C 2.192 178.712 176.600 -0.135 0.000 1.052 65 K CA 1.453 57.685 56.287 -0.092 0.000 0.952 65 K CB -0.232 32.205 32.500 -0.104 0.000 0.729 65 K HN 0.415 nan 8.250 nan 0.000 0.446 66 A N 1.734 124.434 122.820 -0.200 0.000 1.902 66 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 66 A C 2.302 179.846 177.584 -0.066 0.000 1.181 66 A CA 1.152 53.068 52.037 -0.201 0.000 0.623 66 A CB -0.525 18.335 19.000 -0.232 0.000 0.818 66 A HN 0.306 nan 8.150 nan 0.000 0.443 67 L N -1.106 120.120 121.223 0.004 0.000 2.141 67 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 67 L C 2.713 179.581 176.870 -0.002 0.000 1.094 67 L CA 1.465 56.333 54.840 0.046 0.000 0.763 67 L CB -0.471 41.664 42.059 0.127 0.000 0.908 67 L HN 0.476 nan 8.230 nan 0.000 0.437 68 R N 0.879 121.369 120.500 -0.018 0.000 2.120 68 R HA -0.228 4.112 4.340 -0.000 0.000 0.234 68 R C 2.270 178.542 176.300 -0.046 0.000 1.123 68 R CA 1.491 57.576 56.100 -0.025 0.000 0.975 68 R CB 0.025 30.307 30.300 -0.030 0.000 0.866 68 R HN 0.060 nan 8.270 nan 0.000 0.446 69 K N 0.140 120.499 120.400 -0.067 0.000 2.057 69 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 69 K C 1.793 178.342 176.600 -0.086 0.000 1.050 69 K CA 1.631 57.868 56.287 -0.083 0.000 0.935 69 K CB -0.246 32.201 32.500 -0.088 0.000 0.715 69 K HN 0.069 nan 8.250 nan 0.000 0.439 70 V N 1.079 120.935 119.914 -0.096 0.000 2.343 70 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 70 V C 1.838 177.910 176.094 -0.036 0.000 1.051 70 V CA 1.789 64.023 62.300 -0.110 0.000 1.036 70 V CB -0.490 31.059 31.823 -0.458 0.000 0.654 70 V HN 0.321 nan 8.190 nan 0.000 0.451 71 K N 0.078 120.457 120.400 -0.035 0.000 3.165 71 K HA -0.010 4.310 4.320 -0.000 0.000 0.270 71 K C 1.152 177.743 176.600 -0.015 0.000 1.111 71 K CA 0.222 56.511 56.287 0.003 0.000 1.216 71 K CB 0.028 32.541 32.500 0.022 0.000 1.229 71 K HN 0.476 nan 8.250 nan 0.000 0.435 72 E N -0.276 119.897 120.200 -0.046 0.000 3.706 72 E HA -0.092 4.258 4.350 -0.000 0.000 0.266 72 E C 0.878 177.389 176.600 -0.148 0.000 1.251 72 E CA 0.148 56.501 56.400 -0.079 0.000 1.870 72 E CB -0.119 29.529 29.700 -0.087 0.000 1.842 72 E HN 0.343 nan 8.360 nan 0.000 0.862 73 E N -0.613 119.426 120.200 -0.268 0.000 2.153 73 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 73 E C 1.192 177.398 176.600 -0.658 0.000 0.988 73 E CA 1.252 57.340 56.400 -0.521 0.000 0.811 73 E CB 0.041 29.276 29.700 -0.775 0.000 0.746 73 E HN 0.146 nan 8.360 nan 0.000 0.466 74 F N -1.015 118.884 119.950 -0.085 0.000 2.706 74 F HA 0.332 4.859 4.527 -0.000 0.000 0.308 74 F C 1.129 176.899 175.800 -0.050 0.000 1.095 74 F CA 0.319 58.273 58.000 -0.076 0.000 1.244 74 F CB 0.881 39.815 39.000 -0.109 0.000 1.063 74 F HN 0.007 nan 8.300 nan 0.000 0.582 75 G N 2.475 111.321 108.800 0.077 0.000 2.372 75 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.297 75 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.297 75 G C -0.349 174.606 174.900 0.093 0.000 1.005 75 G CA 0.057 45.194 45.100 0.061 0.000 1.173 75 G HN 0.311 nan 8.290 nan 0.000 0.511 76 L N -0.489 120.795 121.223 0.103 0.000 2.342 76 L HA 0.511 4.851 4.340 -0.000 0.000 0.271 76 L C 0.980 177.922 176.870 0.120 0.000 1.008 76 L CA -1.228 53.685 54.840 0.122 0.000 0.818 76 L CB 1.534 43.671 42.059 0.131 0.000 1.296 76 L HN 0.122 nan 8.230 nan 0.000 0.427 77 K N 2.039 122.520 120.400 0.135 0.000 2.230 77 K HA 0.419 4.739 4.320 -0.000 0.000 0.253 77 K C -0.707 175.986 176.600 0.155 0.000 1.008 77 K CA -0.309 56.052 56.287 0.123 0.000 0.910 77 K CB 0.747 33.315 32.500 0.113 0.000 0.994 77 K HN 0.272 nan 8.250 nan 0.000 0.495 78 I N 0.251 120.904 120.570 0.139 0.000 2.934 78 I HA 0.329 4.499 4.170 -0.000 0.000 0.306 78 I C -0.134 176.063 176.117 0.132 0.000 1.110 78 I CA -0.496 60.908 61.300 0.173 0.000 1.019 78 I CB 1.949 40.049 38.000 0.166 0.000 1.227 78 I HN 0.609 nan 8.210 nan 0.000 0.434 79 T N 1.912 116.549 114.554 0.138 0.000 3.097 79 T HA 0.579 4.929 4.350 -0.000 0.000 0.332 79 T C -1.172 173.594 174.700 0.110 0.000 1.269 79 T CA -0.203 61.956 62.100 0.099 0.000 1.076 79 T CB 1.524 70.430 68.868 0.064 0.000 1.209 79 T HN 0.905 nan 8.240 nan 0.000 0.474 80 T N 2.431 117.046 114.554 0.101 0.000 2.821 80 T HA 0.563 4.913 4.350 -0.000 0.000 0.306 80 T C -2.087 172.627 174.700 0.022 0.000 1.313 80 T CA -0.694 61.466 62.100 0.099 0.000 1.012 80 T CB 1.544 70.547 68.868 0.226 0.000 1.298 80 T HN 0.799 nan 8.240 nan 0.000 0.502 81 D N 2.889 123.228 120.400 -0.103 0.000 2.163 81 D HA 0.472 5.112 4.640 -0.000 0.000 0.248 81 D C 0.349 176.389 176.300 -0.434 0.000 1.035 81 D CA -0.625 53.216 54.000 -0.265 0.000 0.872 81 D CB 1.156 41.745 40.800 -0.353 0.000 1.183 81 D HN 0.777 nan 8.370 nan 0.000 0.445 82 I N -1.507 118.828 120.570 -0.391 0.000 2.676 82 I HA 0.472 4.642 4.170 -0.000 0.000 0.309 82 I C -0.378 175.355 176.117 -0.642 0.000 0.990 82 I CA -0.878 60.237 61.300 -0.309 0.000 1.168 82 I CB 1.583 39.517 38.000 -0.111 0.000 1.343 82 I HN 0.306 nan 8.210 nan 0.000 0.482 83 H N 0.502 119.510 119.070 -0.105 0.000 3.440 83 H HA 0.476 5.032 4.556 -0.000 0.000 0.259 83 H C -0.733 174.551 175.328 -0.073 0.000 1.120 83 H CA -0.293 55.708 56.048 -0.079 0.000 1.191 83 H CB 0.606 30.331 29.762 -0.061 0.000 1.537 83 H HN 0.606 nan 8.280 nan 0.000 0.547 84 E N -0.423 119.739 120.200 -0.064 0.000 2.352 84 E HA 0.284 4.634 4.350 -0.000 0.000 0.280 84 E C 0.019 176.476 176.600 -0.239 0.000 0.930 84 E CA -0.271 56.073 56.400 -0.095 0.000 0.765 84 E CB 2.564 32.271 29.700 0.012 0.000 1.219 84 E HN -0.037 nan 8.360 nan 0.000 0.434 85 S N 1.968 117.634 115.700 -0.056 0.000 2.435 85 S HA -0.251 4.219 4.470 -0.000 0.000 0.250 85 S C 1.692 176.267 174.600 -0.041 0.000 1.065 85 S CA 2.383 60.578 58.200 -0.009 0.000 1.243 85 S CB -0.579 62.678 63.200 0.097 0.000 1.158 85 S HN 0.838 nan 8.310 nan 0.000 0.430 86 W N 1.856 123.190 121.300 0.057 0.000 2.296 86 W HA -0.257 4.403 4.660 -0.000 0.000 0.282 86 W C 1.301 177.852 176.519 0.053 0.000 1.207 86 W CA 1.420 58.794 57.345 0.048 0.000 1.183 86 W CB -1.073 28.412 29.460 0.042 0.000 1.135 86 W HN 0.460 nan 8.180 nan 0.000 0.557 87 Q N 0.660 120.065 119.800 -0.658 0.000 2.432 87 Q HA 0.070 4.410 4.340 -0.000 0.000 0.205 87 Q C 2.687 178.575 176.000 -0.186 0.000 0.945 87 Q CA 1.024 56.480 55.803 -0.579 0.000 0.924 87 Q CB -0.163 28.149 28.738 -0.710 0.000 1.016 87 Q HN 0.343 nan 8.270 nan 0.000 0.503 88 A N 1.741 124.497 122.820 -0.107 0.000 1.845 88 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 88 A C 1.856 179.440 177.584 0.001 0.000 1.195 88 A CA 1.521 53.538 52.037 -0.033 0.000 0.616 88 A CB -0.383 18.610 19.000 -0.011 0.000 0.832 88 A HN 0.317 nan 8.150 nan 0.000 0.443 89 E N -0.336 119.880 120.200 0.027 0.000 2.023 89 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 89 E C -0.349 176.271 176.600 0.033 0.000 1.003 89 E CA 1.476 57.900 56.400 0.040 0.000 0.809 89 E CB -1.152 28.585 29.700 0.062 0.000 0.755 89 E HN 0.563 nan 8.360 nan 0.000 0.449 90 P HA -0.160 nan 4.420 nan 0.000 0.215 90 P C 1.922 179.215 177.300 -0.010 0.000 1.153 90 P CA 1.746 64.859 63.100 0.022 0.000 0.853 90 P CB -0.234 31.491 31.700 0.043 0.000 0.788 91 V N -1.565 118.333 119.914 -0.028 0.000 2.453 91 V HA 0.055 4.175 4.120 -0.000 0.000 0.247 91 V C 2.419 178.527 176.094 0.024 0.000 1.048 91 V CA 1.632 63.926 62.300 -0.010 0.000 1.049 91 V CB -2.196 29.641 31.823 0.024 0.000 0.672 91 V HN 0.044 nan 8.190 nan 0.000 0.457 92 A N 0.096 122.930 122.820 0.023 0.000 2.276 92 A HA -0.031 4.289 4.320 -0.000 0.000 0.205 92 A C 1.890 179.492 177.584 0.030 0.000 1.234 92 A CA 1.350 53.406 52.037 0.031 0.000 0.797 92 A CB -0.761 18.255 19.000 0.027 0.000 0.769 92 A HN 0.787 nan 8.150 nan 0.000 0.491 93 E N -1.934 118.281 120.200 0.026 0.000 2.465 93 E HA 0.091 4.441 4.350 -0.000 0.000 0.209 93 E C 1.402 178.017 176.600 0.026 0.000 0.951 93 E CA 0.522 56.936 56.400 0.023 0.000 0.997 93 E CB 0.500 30.210 29.700 0.017 0.000 1.025 93 E HN 0.381 nan 8.360 nan 0.000 0.500 94 V N 0.039 119.972 119.914 0.032 0.000 3.307 94 V HA 0.380 4.500 4.120 -0.000 0.000 0.244 94 V C 0.214 176.344 176.094 0.059 0.000 1.196 94 V CA 0.468 62.792 62.300 0.039 0.000 1.132 94 V CB 0.914 32.758 31.823 0.036 0.000 0.875 94 V HN 0.116 nan 8.190 nan 0.000 0.468 95 A N -0.037 122.825 122.820 0.069 0.000 2.303 95 A HA 0.478 4.798 4.320 -0.000 0.000 0.317 95 A C 0.507 178.134 177.584 0.073 0.000 1.149 95 A CA -0.051 52.036 52.037 0.084 0.000 0.822 95 A CB 0.609 19.668 19.000 0.098 0.000 1.131 95 A HN 0.442 nan 8.150 nan 0.000 0.493 96 D N 0.680 121.128 120.400 0.080 0.000 2.240 96 D HA 0.100 4.740 4.640 -0.000 0.000 0.206 96 D C 0.011 176.363 176.300 0.087 0.000 0.963 96 D CA 1.316 55.363 54.000 0.079 0.000 0.863 96 D CB 0.329 41.179 40.800 0.084 0.000 0.973 96 D HN 0.519 nan 8.370 nan 0.000 0.501 97 I N 1.881 122.502 120.570 0.085 0.000 2.410 97 I HA 0.264 4.434 4.170 -0.000 0.000 0.286 97 I C -0.289 175.866 176.117 0.063 0.000 1.009 97 I CA -0.566 60.786 61.300 0.087 0.000 1.111 97 I CB 2.460 40.497 38.000 0.062 0.000 1.262 97 I HN -0.308 nan 8.210 nan 0.000 0.443 98 I N 6.071 126.674 120.570 0.055 0.000 2.312 98 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 98 I C 0.218 176.332 176.117 -0.004 0.000 1.031 98 I CA -0.148 61.168 61.300 0.027 0.000 1.293 98 I CB 1.021 39.033 38.000 0.020 0.000 1.403 98 I HN 0.615 nan 8.210 nan 0.000 0.484 99 Q N 6.314 126.091 119.800 -0.039 0.000 2.257 99 Q HA 0.467 4.807 4.340 -0.000 0.000 0.255 99 Q C -1.266 174.643 176.000 -0.152 0.000 0.920 99 Q CA -0.795 54.950 55.803 -0.097 0.000 0.927 99 Q CB 1.476 30.146 28.738 -0.113 0.000 1.229 99 Q HN 0.498 nan 8.270 nan 0.000 0.433 100 I N 6.950 127.427 120.570 -0.155 0.000 2.354 100 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 100 I C -2.224 173.769 176.117 -0.208 0.000 0.989 100 I CA -2.484 58.715 61.300 -0.169 0.000 1.188 100 I CB 1.430 39.366 38.000 -0.107 0.000 1.342 100 I HN 0.557 nan 8.210 nan 0.000 0.457 101 P HA 0.026 nan 4.420 nan 0.000 0.267 101 P C 0.346 177.517 177.300 -0.214 0.000 1.200 101 P CA 0.082 63.038 63.100 -0.240 0.000 0.772 101 P CB 0.783 32.383 31.700 -0.167 0.000 0.855 102 A N 2.811 125.423 122.820 -0.346 0.000 1.917 102 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 102 A C 1.661 179.171 177.584 -0.123 0.000 1.182 102 A CA 1.837 53.663 52.037 -0.352 0.000 0.633 102 A CB -1.646 17.033 19.000 -0.534 0.000 0.819 102 A HN 0.519 nan 8.150 nan 0.000 0.448 103 F N -0.427 119.553 119.950 0.050 0.000 2.333 103 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 103 F C 1.457 177.358 175.800 0.169 0.000 1.083 103 F CA 0.584 58.704 58.000 0.201 0.000 1.395 103 F CB -0.450 38.616 39.000 0.110 0.000 1.056 103 F HN 0.085 nan 8.300 nan 0.000 0.529 104 L N -0.270 121.087 121.223 0.223 0.000 2.872 104 L HA 0.144 4.484 4.340 -0.000 0.000 0.245 104 L C 1.534 178.453 176.870 0.081 0.000 1.211 104 L CA -0.196 54.725 54.840 0.134 0.000 1.013 104 L CB -0.529 41.571 42.059 0.068 0.000 1.326 104 L HN 0.234 nan 8.230 nan 0.000 0.525 105 C N -1.875 117.483 119.300 0.096 0.000 2.511 105 C HA 0.131 4.591 4.460 -0.000 0.000 0.277 105 C C 2.069 177.097 174.990 0.062 0.000 1.451 105 C CA -0.289 58.746 59.018 0.027 0.000 1.735 105 C CB -0.727 26.980 27.740 -0.055 0.000 1.704 105 C HN 0.472 nan 8.230 nan 0.000 0.571 106 R N -0.173 120.399 120.500 0.120 0.000 2.446 106 R HA 0.166 4.506 4.340 -0.000 0.000 0.254 106 R C 0.194 176.524 176.300 0.050 0.000 0.918 106 R CA 0.124 56.280 56.100 0.093 0.000 1.069 106 R CB -0.130 30.256 30.300 0.143 0.000 1.194 106 R HN 0.571 nan 8.270 nan 0.000 0.534 107 Q N 1.634 121.463 119.800 0.048 0.000 2.513 107 Q HA 0.087 4.427 4.340 -0.000 0.000 0.227 107 Q C 0.749 176.761 176.000 0.020 0.000 1.257 107 Q CA 0.196 56.017 55.803 0.031 0.000 0.915 107 Q CB 0.421 29.181 28.738 0.036 0.000 1.507 107 Q HN 0.053 nan 8.270 nan 0.000 0.543 108 T N 1.626 116.188 114.554 0.013 0.000 2.567 108 T HA -0.243 4.107 4.350 -0.000 0.000 0.261 108 T C 1.002 175.715 174.700 0.021 0.000 1.123 108 T CA 2.090 64.195 62.100 0.009 0.000 1.166 108 T CB -0.013 68.853 68.868 -0.003 0.000 0.860 108 T HN 0.514 nan 8.240 nan 0.000 0.436 109 D N 0.756 121.172 120.400 0.026 0.000 2.133 109 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 109 D C 2.063 178.381 176.300 0.030 0.000 0.997 109 D CA 0.693 54.714 54.000 0.035 0.000 0.840 109 D CB -0.559 40.267 40.800 0.042 0.000 0.947 109 D HN 0.206 nan 8.370 nan 0.000 0.452 110 L N 0.458 121.693 121.223 0.020 0.000 2.131 110 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 110 L C 2.132 179.001 176.870 -0.002 0.000 1.092 110 L CA 1.261 56.102 54.840 0.003 0.000 0.759 110 L CB -0.297 41.760 42.059 -0.004 0.000 0.903 110 L HN 0.012 nan 8.230 nan 0.000 0.435 111 L N -1.787 119.440 121.223 0.007 0.000 2.049 111 L HA -0.160 4.180 4.340 -0.000 0.000 0.203 111 L C 2.432 179.316 176.870 0.024 0.000 1.074 111 L CA 1.003 55.849 54.840 0.009 0.000 0.749 111 L CB -0.560 41.505 42.059 0.010 0.000 0.907 111 L HN 0.206 nan 8.230 nan 0.000 0.439 112 L N -0.069 121.178 121.223 0.039 0.000 2.043 112 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 112 L C 2.886 179.782 176.870 0.044 0.000 1.075 112 L CA 1.337 56.212 54.840 0.058 0.000 0.752 112 L CB -0.827 41.278 42.059 0.076 0.000 0.891 112 L HN 0.285 nan 8.230 nan 0.000 0.432 113 A N 0.004 122.845 122.820 0.035 0.000 1.877 113 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 113 A C 2.528 180.123 177.584 0.020 0.000 1.186 113 A CA 1.896 53.951 52.037 0.029 0.000 0.620 113 A CB -0.798 18.216 19.000 0.024 0.000 0.822 113 A HN 0.412 nan 8.150 nan 0.000 0.443 114 A N -0.445 122.382 122.820 0.010 0.000 1.969 114 A HA 0.218 4.538 4.320 -0.000 0.000 0.218 114 A C 2.444 180.039 177.584 0.018 0.000 1.169 114 A CA 1.953 53.995 52.037 0.008 0.000 0.635 114 A CB -0.851 18.148 19.000 -0.003 0.000 0.810 114 A HN 0.975 nan 8.150 nan 0.000 0.445 115 A N 1.246 124.079 122.820 0.022 0.000 1.841 115 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 115 A C 2.085 179.680 177.584 0.018 0.000 1.195 115 A CA 1.940 53.991 52.037 0.023 0.000 0.611 115 A CB -0.619 18.399 19.000 0.030 0.000 0.835 115 A HN 0.679 nan 8.150 nan 0.000 0.443 116 K N 0.186 120.598 120.400 0.020 0.000 2.127 116 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 116 K C 1.714 178.323 176.600 0.015 0.000 1.047 116 K CA 2.292 58.588 56.287 0.015 0.000 0.927 116 K CB -1.377 31.135 32.500 0.020 0.000 0.716 116 K HN 0.495 nan 8.250 nan 0.000 0.450 117 T N -2.975 111.590 114.554 0.019 0.000 2.897 117 T HA -0.032 4.318 4.350 -0.000 0.000 0.271 117 T C 1.760 176.472 174.700 0.019 0.000 1.084 117 T CA 1.469 63.581 62.100 0.021 0.000 1.123 117 T CB -0.679 68.203 68.868 0.023 0.000 0.865 117 T HN 0.670 nan 8.240 nan 0.000 0.496 118 G N 0.920 109.730 108.800 0.017 0.000 2.268 118 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.240 118 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.240 118 G C 0.382 175.296 174.900 0.023 0.000 1.010 118 G CA 0.140 45.249 45.100 0.016 0.000 0.618 118 G HN 0.764 nan 8.290 nan 0.000 0.516 119 R N 1.272 121.790 120.500 0.030 0.000 2.893 119 R HA 0.622 4.962 4.340 -0.000 0.000 0.279 119 R C 1.088 177.417 176.300 0.049 0.000 1.076 119 R CA 0.790 56.916 56.100 0.042 0.000 1.203 119 R CB -0.027 30.301 30.300 0.046 0.000 1.137 119 R HN 0.879 nan 8.270 nan 0.000 0.541 120 A N 0.651 123.515 122.820 0.074 0.000 2.388 120 A HA 0.418 4.738 4.320 -0.000 0.000 0.257 120 A C -0.756 176.893 177.584 0.109 0.000 1.095 120 A CA -0.459 51.638 52.037 0.101 0.000 0.791 120 A CB 0.599 19.711 19.000 0.186 0.000 1.029 120 A HN 0.349 nan 8.150 nan 0.000 0.489 121 V N 2.831 122.806 119.914 0.101 0.000 2.448 121 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 121 V C -0.320 175.859 176.094 0.143 0.000 1.025 121 V CA -0.701 61.651 62.300 0.087 0.000 0.859 121 V CB 1.555 33.402 31.823 0.040 0.000 0.988 121 V HN 0.935 nan 8.190 nan 0.000 0.431 122 N N 4.023 122.784 118.700 0.102 0.000 2.531 122 N HA 0.466 5.206 4.740 -0.000 0.000 0.268 122 N C -1.266 174.225 175.510 -0.032 0.000 1.023 122 N CA -0.293 52.808 53.050 0.085 0.000 0.896 122 N CB 1.819 40.321 38.487 0.024 0.000 1.233 122 N HN 0.361 nan 8.380 nan 0.000 0.512 123 V N 3.897 123.791 119.914 -0.035 0.000 2.394 123 V HA 0.395 4.515 4.120 -0.000 0.000 0.282 123 V C 0.217 176.223 176.094 -0.147 0.000 1.031 123 V CA -0.864 61.381 62.300 -0.091 0.000 0.881 123 V CB 1.176 32.963 31.823 -0.060 0.000 0.982 123 V HN 0.468 nan 8.190 nan 0.000 0.451 124 K N 3.796 124.063 120.400 -0.222 0.000 2.339 124 K HA 0.189 4.509 4.320 -0.000 0.000 0.286 124 K C 0.076 176.517 176.600 -0.265 0.000 1.050 124 K CA -0.252 55.861 56.287 -0.290 0.000 0.956 124 K CB 0.772 33.042 32.500 -0.383 0.000 0.990 124 K HN 0.619 nan 8.250 nan 0.000 0.475 125 K N 1.729 121.977 120.400 -0.254 0.000 2.412 125 K HA 0.053 4.373 4.320 -0.000 0.000 0.284 125 K C 0.269 176.632 176.600 -0.396 0.000 1.046 125 K CA -0.055 56.067 56.287 -0.276 0.000 0.999 125 K CB 0.360 32.724 32.500 -0.227 0.000 0.941 125 K HN 0.709 nan 8.250 nan 0.000 0.474 126 G N 3.405 111.867 108.800 -0.564 0.000 2.353 126 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.239 126 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.239 126 G C 0.249 174.643 174.900 -0.843 0.000 1.295 126 G CA -0.438 44.099 45.100 -0.937 0.000 0.884 126 G HN 0.817 nan 8.290 nan 0.000 0.537 127 Q N 0.958 120.471 119.800 -0.478 0.000 2.449 127 Q HA -0.140 4.200 4.340 -0.000 0.000 0.214 127 Q C 1.537 177.481 176.000 -0.094 0.000 0.986 127 Q CA 1.645 57.340 55.803 -0.179 0.000 0.893 127 Q CB -0.269 28.497 28.738 0.048 0.000 0.940 127 Q HN 0.857 nan 8.270 nan 0.000 0.477 128 F N -3.337 116.621 119.950 0.013 0.000 2.704 128 F HA 0.360 4.887 4.527 -0.000 0.000 0.304 128 F C 0.219 175.997 175.800 -0.037 0.000 1.094 128 F CA -0.937 57.066 58.000 0.005 0.000 1.275 128 F CB 0.072 39.092 39.000 0.034 0.000 1.073 128 F HN -0.127 nan 8.300 nan 0.000 0.586 129 L N 2.137 123.111 121.223 -0.416 0.000 2.312 129 L HA 0.738 5.078 4.340 -0.000 0.000 0.281 129 L C 0.230 176.925 176.870 -0.291 0.000 1.070 129 L CA -0.933 53.744 54.840 -0.271 0.000 0.805 129 L CB 1.037 42.862 42.059 -0.391 0.000 1.174 129 L HN 0.219 nan 8.230 nan 0.000 0.434 130 A N 6.927 129.545 122.820 -0.337 0.000 2.354 130 A HA 0.503 4.823 4.320 -0.000 0.000 0.269 130 A C -1.657 175.499 177.584 -0.712 0.000 1.109 130 A CA -1.082 50.543 52.037 -0.687 0.000 0.800 130 A CB -0.100 18.310 19.000 -0.982 0.000 1.045 130 A HN 0.741 nan 8.150 nan 0.000 0.489 131 P HA -0.197 nan 4.420 nan 0.000 0.216 131 P C 0.912 178.194 177.300 -0.029 0.000 1.150 131 P CA 1.998 64.906 63.100 -0.320 0.000 0.843 131 P CB -0.202 31.356 31.700 -0.237 0.000 0.787 132 W N 0.446 121.868 121.300 0.204 0.000 2.678 132 W HA 0.104 4.764 4.660 -0.000 0.000 0.256 132 W C 1.048 177.660 176.519 0.155 0.000 1.280 132 W CA 0.457 58.001 57.345 0.331 0.000 1.345 132 W CB -1.660 27.938 29.460 0.230 0.000 1.118 132 W HN -0.158 nan 8.180 nan 0.000 0.629 133 D N 0.917 121.348 120.400 0.051 0.000 2.347 133 D HA -0.112 4.528 4.640 -0.000 0.000 0.213 133 D C 2.055 178.317 176.300 -0.064 0.000 0.985 133 D CA 1.879 55.895 54.000 0.026 0.000 0.879 133 D CB -0.444 40.348 40.800 -0.012 0.000 0.919 133 D HN 0.358 nan 8.370 nan 0.000 0.526 134 T N -1.320 113.224 114.554 -0.017 0.000 3.051 134 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 134 T C 1.700 176.246 174.700 -0.256 0.000 1.127 134 T CA 0.613 62.701 62.100 -0.020 0.000 1.107 134 T CB 0.071 69.035 68.868 0.162 0.000 0.898 134 T HN 0.083 nan 8.240 nan 0.000 0.517 135 K N 1.358 121.358 120.400 -0.666 0.000 2.057 135 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 135 K C 2.043 178.263 176.600 -0.635 0.000 1.049 135 K CA 1.296 56.738 56.287 -1.407 0.000 0.931 135 K CB -0.183 31.273 32.500 -1.740 0.000 0.714 135 K HN 0.269 nan 8.250 nan 0.000 0.440 136 N N 0.494 118.972 118.700 -0.368 0.000 2.381 136 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 136 N C 1.701 177.116 175.510 -0.159 0.000 1.025 136 N CA 0.883 53.804 53.050 -0.215 0.000 0.888 136 N CB 0.068 38.473 38.487 -0.137 0.000 0.965 136 N HN 0.043 nan 8.380 nan 0.000 0.438 137 V N 0.662 120.484 119.914 -0.154 0.000 2.379 137 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 137 V C 2.428 178.479 176.094 -0.073 0.000 1.044 137 V CA 0.990 63.238 62.300 -0.086 0.000 1.036 137 V CB -0.351 31.436 31.823 -0.061 0.000 0.664 137 V HN 0.028 nan 8.190 nan 0.000 0.453 138 V N 0.080 119.926 119.914 -0.113 0.000 2.307 138 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 138 V C 2.442 178.511 176.094 -0.042 0.000 1.045 138 V CA 2.267 64.534 62.300 -0.056 0.000 1.024 138 V CB -0.588 31.205 31.823 -0.049 0.000 0.651 138 V HN 0.662 nan 8.190 nan 0.000 0.449 139 E N 0.471 120.619 120.200 -0.087 0.000 2.058 139 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 139 E C 2.260 178.874 176.600 0.023 0.000 0.997 139 E CA 1.660 58.039 56.400 -0.035 0.000 0.801 139 E CB -0.071 29.579 29.700 -0.083 0.000 0.746 139 E HN 0.579 nan 8.360 nan 0.000 0.450 140 K N 0.196 120.587 120.400 -0.015 0.000 2.032 140 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 140 K C 2.348 179.003 176.600 0.092 0.000 1.048 140 K CA 1.550 57.849 56.287 0.020 0.000 0.927 140 K CB -0.237 32.252 32.500 -0.018 0.000 0.712 140 K HN 0.217 nan 8.250 nan 0.000 0.441 141 L N 1.221 122.473 121.223 0.049 0.000 2.042 141 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 141 L C 2.366 179.274 176.870 0.064 0.000 1.076 141 L CA 1.469 56.338 54.840 0.050 0.000 0.749 141 L CB -0.401 41.672 42.059 0.024 0.000 0.893 141 L HN 0.182 nan 8.230 nan 0.000 0.432 142 K N -0.580 119.860 120.400 0.067 0.000 2.057 142 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 142 K C 2.065 178.716 176.600 0.085 0.000 1.049 142 K CA 1.386 57.710 56.287 0.061 0.000 0.931 142 K CB -0.311 32.224 32.500 0.057 0.000 0.714 142 K HN 0.092 nan 8.250 nan 0.000 0.440 143 F N 1.266 121.207 119.950 -0.016 0.000 2.307 143 F HA -0.090 4.437 4.527 -0.000 0.000 0.301 143 F C 1.681 177.476 175.800 -0.007 0.000 1.076 143 F CA 1.216 59.209 58.000 -0.012 0.000 1.383 143 F CB -0.018 38.973 39.000 -0.015 0.000 1.055 143 F HN -0.021 nan 8.300 nan 0.000 0.526 144 G N -1.310 107.557 108.800 0.113 0.000 3.284 144 G HA2 0.347 4.307 3.960 -0.000 0.000 0.236 144 G HA3 0.347 4.307 3.960 -0.000 0.000 0.236 144 G C 1.263 176.158 174.900 -0.009 0.000 1.158 144 G CA 0.203 45.331 45.100 0.048 0.000 0.774 144 G HN 0.749 nan 8.290 nan 0.000 0.545 145 G N -0.992 107.786 108.800 -0.037 0.000 2.176 145 G HA2 0.059 4.019 3.960 -0.000 0.000 0.253 145 G HA3 0.059 4.019 3.960 -0.000 0.000 0.253 145 G C 0.693 175.585 174.900 -0.013 0.000 0.979 145 G CA 0.233 45.312 45.100 -0.036 0.000 0.641 145 G HN 1.394 nan 8.290 nan 0.000 0.530 146 A N -0.388 122.433 122.820 0.001 0.000 2.445 146 A HA 0.693 5.013 4.320 -0.000 0.000 0.242 146 A C 1.115 178.694 177.584 -0.008 0.000 1.075 146 A CA 1.390 53.428 52.037 0.002 0.000 0.777 146 A CB 0.386 19.392 19.000 0.010 0.000 1.013 146 A HN 0.483 nan 8.150 nan 0.000 0.493 147 K N 0.248 120.638 120.400 -0.016 0.000 2.412 147 K HA 0.119 4.439 4.320 -0.000 0.000 0.201 147 K C 0.339 176.904 176.600 -0.059 0.000 1.275 147 K CA 0.217 56.487 56.287 -0.027 0.000 0.910 147 K CB 0.361 32.849 32.500 -0.020 0.000 1.346 147 K HN 0.779 nan 8.250 nan 0.000 0.490 148 E N 2.390 122.546 120.200 -0.073 0.000 2.014 148 E HA 0.239 4.589 4.350 -0.000 0.000 0.275 148 E C -1.145 175.321 176.600 -0.223 0.000 0.997 148 E CA -0.183 56.117 56.400 -0.166 0.000 0.804 148 E CB 0.337 29.971 29.700 -0.109 0.000 1.090 148 E HN 0.123 nan 8.360 nan 0.000 0.401 149 I N 4.557 124.954 120.570 -0.287 0.000 2.441 149 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 149 I C -0.998 174.926 176.117 -0.321 0.000 0.994 149 I CA -0.893 60.287 61.300 -0.201 0.000 1.144 149 I CB 1.089 39.049 38.000 -0.066 0.000 1.314 149 I HN 0.488 nan 8.210 nan 0.000 0.445 150 Y N 5.610 125.907 120.300 -0.004 0.000 2.462 150 Y HA 0.612 5.162 4.550 -0.000 0.000 0.346 150 Y C -0.501 175.380 175.900 -0.032 0.000 0.976 150 Y CA -0.747 57.341 58.100 -0.021 0.000 1.044 150 Y CB 1.872 40.309 38.460 -0.039 0.000 1.230 150 Y HN 0.264 nan 8.280 nan 0.000 0.455 151 L N 2.864 124.168 121.223 0.135 0.000 2.341 151 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 151 L C -0.640 176.225 176.870 -0.009 0.000 1.005 151 L CA -0.588 54.278 54.840 0.045 0.000 0.818 151 L CB 2.028 44.123 42.059 0.061 0.000 1.259 151 L HN 0.642 nan 8.230 nan 0.000 0.418 152 T N 1.202 115.699 114.554 -0.093 0.000 2.770 152 T HA 0.216 4.566 4.350 -0.000 0.000 0.283 152 T C -0.305 174.295 174.700 -0.168 0.000 0.988 152 T CA -0.470 61.536 62.100 -0.157 0.000 0.957 152 T CB 1.479 70.162 68.868 -0.307 0.000 0.930 152 T HN 0.397 nan 8.240 nan 0.000 0.443 153 E N 2.794 122.933 120.200 -0.101 0.000 2.257 153 E HA 0.234 4.584 4.350 -0.000 0.000 0.278 153 E C 0.723 177.231 176.600 -0.154 0.000 1.049 153 E CA -0.442 55.904 56.400 -0.091 0.000 0.876 153 E CB 0.406 30.122 29.700 0.026 0.000 1.035 153 E HN 0.711 nan 8.360 nan 0.000 0.419 154 R N 3.017 123.402 120.500 -0.192 0.000 2.549 154 R HA 0.462 4.802 4.340 -0.000 0.000 0.399 154 R C 0.211 176.422 176.300 -0.148 0.000 0.964 154 R CA -0.138 55.842 56.100 -0.200 0.000 1.173 154 R CB 0.171 30.318 30.300 -0.254 0.000 1.535 154 R HN 0.614 nan 8.270 nan 0.000 0.551 155 G N 0.254 108.965 108.800 -0.148 0.000 2.619 155 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 155 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 155 G C -0.888 173.932 174.900 -0.133 0.000 1.256 155 G CA -0.460 44.562 45.100 -0.130 0.000 0.826 155 G HN 0.114 nan 8.290 nan 0.000 0.619 156 T N 0.561 115.054 114.554 -0.102 0.000 2.908 156 T HA 0.673 5.023 4.350 -0.000 0.000 0.290 156 T C 0.426 175.141 174.700 0.026 0.000 1.034 156 T CA -0.092 61.968 62.100 -0.068 0.000 1.010 156 T CB 1.717 70.532 68.868 -0.087 0.000 1.068 156 T HN 0.818 nan 8.240 nan 0.000 0.481 157 T N 2.829 117.423 114.554 0.067 0.000 2.793 157 T HA 0.187 4.537 4.350 -0.000 0.000 0.289 157 T C -0.788 174.017 174.700 0.176 0.000 0.956 157 T CA 0.359 62.533 62.100 0.123 0.000 1.177 157 T CB -0.549 68.396 68.868 0.128 0.000 0.897 157 T HN 0.388 nan 8.240 nan 0.000 0.533 158 F N 4.451 124.393 119.950 -0.013 0.000 2.451 158 F HA 0.531 5.058 4.527 -0.000 0.000 0.367 158 F C 0.816 176.586 175.800 -0.051 0.000 1.100 158 F CA -0.177 57.802 58.000 -0.035 0.000 1.171 158 F CB -0.311 38.669 39.000 -0.033 0.000 1.405 158 F HN 0.889 nan 8.300 nan 0.000 0.482 159 G N 2.944 111.569 108.800 -0.291 0.000 2.645 159 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.239 159 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.239 159 G C -1.201 173.565 174.900 -0.223 0.000 1.331 159 G CA -0.433 44.416 45.100 -0.419 0.000 0.890 159 G HN 0.479 nan 8.290 nan 0.000 0.572 160 Y N 1.741 122.012 120.300 -0.048 0.000 2.304 160 Y HA 0.418 4.968 4.550 -0.000 0.000 0.328 160 Y C 1.550 177.461 175.900 0.018 0.000 1.123 160 Y CA -0.425 57.671 58.100 -0.006 0.000 1.218 160 Y CB 0.745 39.197 38.460 -0.012 0.000 1.207 160 Y HN 0.639 nan 8.280 nan 0.000 0.495 161 N N 1.557 120.391 118.700 0.225 0.000 2.721 161 N HA -0.295 4.445 4.740 -0.000 0.000 0.249 161 N C -0.964 174.626 175.510 0.134 0.000 1.072 161 N CA 0.911 54.051 53.050 0.150 0.000 0.710 161 N CB -0.985 37.574 38.487 0.120 0.000 0.993 161 N HN 0.722 nan 8.380 nan 0.000 0.547 162 N N -0.272 118.514 118.700 0.143 0.000 2.484 162 N HA 0.640 5.380 4.740 -0.000 0.000 0.269 162 N C -1.534 174.076 175.510 0.166 0.000 1.237 162 N CA -0.501 52.640 53.050 0.151 0.000 0.838 162 N CB 1.339 39.934 38.487 0.180 0.000 1.593 162 N HN 0.100 nan 8.380 nan 0.000 0.485 163 L N 0.998 122.297 121.223 0.126 0.000 2.354 163 L HA 0.773 5.113 4.340 -0.000 0.000 0.264 163 L C -0.772 176.095 176.870 -0.004 0.000 1.008 163 L CA -1.244 53.642 54.840 0.077 0.000 0.819 163 L CB 2.105 44.184 42.059 0.033 0.000 1.339 163 L HN 0.321 nan 8.230 nan 0.000 0.420 164 V N 2.232 122.092 119.914 -0.089 0.000 2.876 164 V HA 0.527 4.647 4.120 -0.000 0.000 0.312 164 V C -0.840 175.124 176.094 -0.217 0.000 1.085 164 V CA -0.511 61.640 62.300 -0.249 0.000 0.945 164 V CB 2.614 34.098 31.823 -0.564 0.000 1.017 164 V HN 0.402 nan 8.190 nan 0.000 0.428 165 V N 5.216 124.985 119.914 -0.241 0.000 2.334 165 V HA 0.344 4.464 4.120 -0.000 0.000 0.267 165 V C -0.151 175.698 176.094 -0.409 0.000 1.040 165 V CA -0.428 61.651 62.300 -0.368 0.000 0.866 165 V CB 1.221 32.726 31.823 -0.530 0.000 1.019 165 V HN 0.900 nan 8.190 nan 0.000 0.468 166 D N 4.125 124.327 120.400 -0.330 0.000 2.422 166 D HA 0.202 4.842 4.640 -0.000 0.000 0.227 166 D C 0.691 176.847 176.300 -0.240 0.000 1.190 166 D CA -0.328 53.549 54.000 -0.205 0.000 0.905 166 D CB 0.584 41.297 40.800 -0.144 0.000 1.034 166 D HN 0.395 nan 8.370 nan 0.000 0.507 167 F N 2.112 122.007 119.950 -0.090 0.000 2.641 167 F HA 0.007 4.534 4.527 -0.000 0.000 0.298 167 F C 2.214 177.968 175.800 -0.076 0.000 1.146 167 F CA 0.459 58.400 58.000 -0.099 0.000 1.464 167 F CB 0.015 38.942 39.000 -0.123 0.000 1.101 167 F HN 0.299 nan 8.300 nan 0.000 0.585 168 R N -0.335 120.206 120.500 0.069 0.000 2.237 168 R HA -0.121 4.219 4.340 -0.000 0.000 0.219 168 R C 2.466 178.776 176.300 0.016 0.000 1.080 168 R CA 1.192 57.324 56.100 0.053 0.000 0.995 168 R CB -0.486 29.856 30.300 0.071 0.000 0.875 168 R HN 0.346 nan 8.270 nan 0.000 0.462 169 S N 0.626 116.305 115.700 -0.036 0.000 2.383 169 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 169 S C 1.851 176.411 174.600 -0.067 0.000 1.026 169 S CA 0.706 58.863 58.200 -0.071 0.000 0.981 169 S CB -0.151 62.970 63.200 -0.132 0.000 0.818 169 S HN 0.054 nan 8.310 nan 0.000 0.472 170 L N 2.931 124.125 121.223 -0.047 0.000 1.971 170 L HA 0.006 4.346 4.340 -0.000 0.000 0.215 170 L C -0.292 176.524 176.870 -0.090 0.000 1.072 170 L CA 2.116 56.927 54.840 -0.048 0.000 0.758 170 L CB -1.768 40.290 42.059 -0.002 0.000 0.889 170 L HN 0.302 nan 8.230 nan 0.000 0.433 171 P HA -0.136 nan 4.420 nan 0.000 0.221 171 P C 2.073 179.280 177.300 -0.154 0.000 1.150 171 P CA 1.523 64.561 63.100 -0.104 0.000 0.800 171 P CB 0.143 31.808 31.700 -0.058 0.000 0.787 172 I N -0.564 119.929 120.570 -0.128 0.000 2.233 172 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 172 I C 2.660 178.516 176.117 -0.435 0.000 1.093 172 I CA 1.431 62.627 61.300 -0.173 0.000 1.380 172 I CB -0.509 37.504 38.000 0.021 0.000 1.067 172 I HN -0.173 nan 8.210 nan 0.000 0.413 173 M N -0.018 119.398 119.600 -0.307 0.000 2.557 173 M HA -0.120 4.360 4.480 -0.000 0.000 0.259 173 M C 1.909 177.901 176.300 -0.512 0.000 1.086 173 M CA 0.894 55.965 55.300 -0.381 0.000 1.096 173 M CB -0.262 32.286 32.600 -0.086 0.000 1.424 173 M HN -0.029 nan 8.290 nan 0.000 0.488 174 K N 1.072 121.240 120.400 -0.387 0.000 2.439 174 K HA -0.077 4.243 4.320 -0.000 0.000 0.197 174 K C 1.584 177.967 176.600 -0.361 0.000 1.041 174 K CA 1.147 57.263 56.287 -0.286 0.000 0.970 174 K CB -0.069 32.316 32.500 -0.193 0.000 0.773 174 K HN 0.390 nan 8.250 nan 0.000 0.479 175 Q N -1.218 118.193 119.800 -0.647 0.000 2.291 175 Q HA -0.100 4.240 4.340 -0.000 0.000 0.205 175 Q C 0.234 176.062 176.000 -0.287 0.000 0.970 175 Q CA 1.476 56.941 55.803 -0.563 0.000 0.876 175 Q CB 0.036 28.263 28.738 -0.852 0.000 0.935 175 Q HN 0.608 nan 8.270 nan 0.000 0.455 176 W N -2.701 118.602 121.300 0.004 0.000 1.762 176 W HA 0.718 5.378 4.660 -0.000 0.000 0.260 176 W C -0.373 176.134 176.519 -0.021 0.000 0.846 176 W CA -0.370 56.973 57.345 -0.003 0.000 1.326 176 W CB 0.041 29.505 29.460 0.006 0.000 1.010 176 W HN -0.109 nan 8.180 nan 0.000 0.482 177 A N 0.662 123.530 122.820 0.080 0.000 2.567 177 A HA 0.575 4.895 4.320 -0.000 0.000 0.291 177 A C -1.135 176.436 177.584 -0.022 0.000 1.048 177 A CA -1.288 50.781 52.037 0.052 0.000 0.661 177 A CB 0.820 19.902 19.000 0.137 0.000 1.288 177 A HN 0.055 nan 8.150 nan 0.000 0.424 178 K N 0.485 120.856 120.400 -0.048 0.000 2.298 178 K HA 0.496 4.816 4.320 -0.000 0.000 0.280 178 K C -0.741 175.906 176.600 0.079 0.000 1.032 178 K CA -0.228 56.058 56.287 -0.002 0.000 0.958 178 K CB 1.205 33.686 32.500 -0.032 0.000 0.978 178 K HN 0.369 nan 8.250 nan 0.000 0.472 179 V N 5.121 125.066 119.914 0.051 0.000 2.435 179 V HA 0.396 4.516 4.120 -0.000 0.000 0.290 179 V C 0.038 176.162 176.094 0.050 0.000 1.030 179 V CA -0.741 61.584 62.300 0.042 0.000 0.881 179 V CB 1.103 32.919 31.823 -0.011 0.000 0.983 179 V HN 0.609 nan 8.190 nan 0.000 0.445 180 I N 4.026 124.620 120.570 0.039 0.000 2.693 180 I HA 0.449 4.619 4.170 -0.000 0.000 0.303 180 I C -1.263 174.899 176.117 0.075 0.000 1.025 180 I CA -0.952 60.354 61.300 0.011 0.000 1.086 180 I CB 2.117 40.074 38.000 -0.072 0.000 1.268 180 I HN 0.614 nan 8.210 nan 0.000 0.440 181 Y N 4.087 124.385 120.300 -0.004 0.000 2.328 181 Y HA 0.301 4.851 4.550 -0.000 0.000 0.333 181 Y C -0.429 175.517 175.900 0.078 0.000 0.958 181 Y CA -1.095 57.020 58.100 0.023 0.000 1.167 181 Y CB 0.979 39.491 38.460 0.088 0.000 1.151 181 Y HN 0.444 nan 8.280 nan 0.000 0.470 182 D N 5.201 125.284 120.400 -0.528 0.000 2.402 182 D HA 0.216 4.856 4.640 -0.000 0.000 0.235 182 D C 0.542 176.398 176.300 -0.740 0.000 1.226 182 D CA 0.360 54.145 54.000 -0.359 0.000 0.918 182 D CB 1.077 41.720 40.800 -0.262 0.000 1.043 182 D HN 0.778 nan 8.370 nan 0.000 0.506 183 A N 2.911 125.397 122.820 -0.556 0.000 2.238 183 A HA -0.034 4.286 4.320 -0.000 0.000 0.208 183 A C 1.828 179.343 177.584 -0.115 0.000 1.177 183 A CA 1.226 53.048 52.037 -0.358 0.000 0.804 183 A CB -0.168 18.857 19.000 0.041 0.000 0.823 183 A HN 0.598 nan 8.150 nan 0.000 0.482 184 T N -4.327 110.148 114.554 -0.133 0.000 3.046 184 T HA 0.042 4.392 4.350 -0.000 0.000 0.242 184 T C 1.540 176.074 174.700 -0.277 0.000 1.018 184 T CA 1.051 63.029 62.100 -0.204 0.000 1.131 184 T CB -0.512 68.164 68.868 -0.319 0.000 0.904 184 T HN 0.519 nan 8.240 nan 0.000 0.459 185 H N 0.982 120.027 119.070 -0.041 0.000 2.551 185 H HA 0.422 4.977 4.556 -0.000 0.000 0.266 185 H C 2.324 177.608 175.328 -0.073 0.000 0.964 185 H CA 0.713 56.726 56.048 -0.058 0.000 1.180 185 H CB 0.142 29.843 29.762 -0.102 0.000 1.408 185 H HN 0.293 nan 8.280 nan 0.000 0.563 186 S N 0.265 115.953 115.700 -0.019 0.000 2.453 186 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 186 S C 1.909 176.529 174.600 0.033 0.000 1.005 186 S CA 1.074 59.264 58.200 -0.017 0.000 0.949 186 S CB -0.004 63.182 63.200 -0.024 0.000 0.774 186 S HN 0.460 nan 8.310 nan 0.000 0.510 187 V N -0.293 119.653 119.914 0.054 0.000 3.542 187 V HA 0.299 4.419 4.120 -0.000 0.000 0.296 187 V C 0.364 176.509 176.094 0.085 0.000 1.364 187 V CA -0.374 61.984 62.300 0.098 0.000 1.118 187 V CB -0.666 31.255 31.823 0.163 0.000 0.972 187 V HN 0.312 nan 8.190 nan 0.000 0.430 188 Q N 1.341 121.177 119.800 0.060 0.000 2.340 188 Q HA 0.493 4.832 4.340 -0.000 0.000 0.249 188 Q C -0.859 175.190 176.000 0.082 0.000 0.957 188 Q CA -0.507 55.338 55.803 0.069 0.000 0.882 188 Q CB 1.341 30.129 28.738 0.084 0.000 1.235 188 Q HN 0.673 nan 8.270 nan 0.000 0.439 189 L N 5.966 127.242 121.223 0.087 0.000 2.321 189 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 189 L C -2.162 174.767 176.870 0.097 0.000 1.050 189 L CA -2.312 52.584 54.840 0.094 0.000 0.893 189 L CB 1.038 43.152 42.059 0.092 0.000 1.272 189 L HN 0.535 nan 8.230 nan 0.000 0.435 190 P HA -0.113 nan 4.420 nan 0.000 0.245 190 P C 0.982 178.344 177.300 0.105 0.000 1.123 190 P CA 0.862 64.037 63.100 0.125 0.000 0.853 190 P CB 0.233 32.024 31.700 0.151 0.000 0.786 191 G N 3.580 112.435 108.800 0.091 0.000 2.366 191 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.299 191 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.299 191 G C 1.097 176.030 174.900 0.056 0.000 1.020 191 G CA 0.090 45.229 45.100 0.065 0.000 1.026 191 G HN 0.688 nan 8.290 nan 0.000 0.512 192 G N -1.137 107.701 108.800 0.063 0.000 2.920 192 G HA2 0.318 4.278 3.960 -0.000 0.000 0.208 192 G HA3 0.318 4.278 3.960 -0.000 0.000 0.208 192 G C 1.199 176.127 174.900 0.047 0.000 1.159 192 G CA 0.583 45.719 45.100 0.060 0.000 0.784 192 G HN 0.645 nan 8.290 nan 0.000 0.535 193 L N -0.213 121.034 121.223 0.042 0.000 3.014 193 L HA 0.359 4.699 4.340 -0.000 0.000 0.263 193 L C 1.699 178.585 176.870 0.026 0.000 1.207 193 L CA 0.246 55.107 54.840 0.034 0.000 1.017 193 L CB 0.465 42.545 42.059 0.035 0.000 1.360 193 L HN 0.312 nan 8.230 nan 0.000 0.560 194 G N 0.734 109.547 108.800 0.021 0.000 4.933 194 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.285 194 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.285 194 G C 0.577 175.481 174.900 0.007 0.000 1.596 194 G CA 0.285 45.390 45.100 0.010 0.000 1.081 194 G HN 0.288 nan 8.290 nan 0.000 0.710 195 D N 2.016 122.422 120.400 0.010 0.000 2.350 195 D HA 0.202 4.842 4.640 -0.000 0.000 0.213 195 D C 0.940 177.254 176.300 0.024 0.000 1.031 195 D CA 0.891 54.895 54.000 0.006 0.000 0.861 195 D CB 0.581 41.384 40.800 0.005 0.000 0.926 195 D HN 0.464 nan 8.370 nan 0.000 0.520 196 K N -0.024 120.396 120.400 0.034 0.000 2.477 196 K HA 0.419 4.739 4.320 -0.000 0.000 0.255 196 K C -0.750 175.881 176.600 0.052 0.000 0.952 196 K CA -0.603 55.712 56.287 0.047 0.000 0.826 196 K CB 2.680 35.208 32.500 0.047 0.000 1.331 196 K HN -0.256 nan 8.250 nan 0.000 0.437 197 S N 0.413 116.152 115.700 0.064 0.000 2.565 197 S HA 0.399 4.869 4.470 -0.000 0.000 0.274 197 S C 0.229 174.866 174.600 0.061 0.000 1.309 197 S CA -0.697 57.545 58.200 0.071 0.000 1.043 197 S CB 1.363 64.617 63.200 0.090 0.000 0.939 197 S HN 0.721 nan 8.310 nan 0.000 0.504 198 G N 0.573 109.411 108.800 0.062 0.000 2.606 198 G HA2 0.790 4.750 3.960 -0.000 0.000 0.262 198 G HA3 0.790 4.750 3.960 -0.000 0.000 0.262 198 G C -0.075 174.861 174.900 0.060 0.000 1.394 198 G CA -0.364 44.770 45.100 0.056 0.000 1.044 198 G HN 1.013 nan 8.290 nan 0.000 0.553 199 G N -2.005 106.832 108.800 0.063 0.000 2.466 199 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 199 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 199 G C -1.163 173.792 174.900 0.092 0.000 1.460 199 G CA -0.829 44.314 45.100 0.072 0.000 0.791 199 G HN 0.532 nan 8.290 nan 0.000 0.505 200 M N 1.607 121.288 119.600 0.136 0.000 1.960 200 M HA 0.313 4.793 4.480 -0.000 0.000 0.271 200 M C 1.203 177.576 176.300 0.122 0.000 0.862 200 M CA -0.667 54.736 55.300 0.172 0.000 0.854 200 M CB 2.056 34.910 32.600 0.423 0.000 1.575 200 M HN 0.679 nan 8.290 nan 0.000 0.375 201 R N 2.217 122.734 120.500 0.028 0.000 2.127 201 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 201 R C 1.900 178.180 176.300 -0.033 0.000 1.134 201 R CA 2.100 58.206 56.100 0.010 0.000 0.975 201 R CB 0.177 30.469 30.300 -0.014 0.000 0.865 201 R HN 0.715 nan 8.270 nan 0.000 0.447 202 E N -0.226 119.866 120.200 -0.180 0.000 2.331 202 E HA -0.205 4.144 4.350 -0.000 0.000 0.199 202 E C 0.627 177.001 176.600 -0.376 0.000 1.008 202 E CA 1.122 57.318 56.400 -0.340 0.000 0.843 202 E CB -0.199 29.157 29.700 -0.573 0.000 0.761 202 E HN 0.427 nan 8.360 nan 0.000 0.507 203 F N 0.278 120.274 119.950 0.077 0.000 2.678 203 F HA 0.362 4.889 4.527 -0.000 0.000 0.305 203 F C 1.898 177.773 175.800 0.125 0.000 1.090 203 F CA -0.566 57.486 58.000 0.087 0.000 1.272 203 F CB 0.021 39.066 39.000 0.075 0.000 1.060 203 F HN -0.098 nan 8.300 nan 0.000 0.576 204 I N -0.850 119.874 120.570 0.256 0.000 2.163 204 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 204 I C 2.450 178.762 176.117 0.324 0.000 1.081 204 I CA 1.267 62.715 61.300 0.248 0.000 1.353 204 I CB -0.389 37.703 38.000 0.153 0.000 1.054 204 I HN 0.068 nan 8.210 nan 0.000 0.407 205 F N 2.677 122.688 119.950 0.101 0.000 2.102 205 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 205 F C -0.601 175.257 175.800 0.097 0.000 1.105 205 F CA 0.946 58.998 58.000 0.086 0.000 1.239 205 F CB -1.988 37.038 39.000 0.043 0.000 0.991 205 F HN -0.031 nan 8.300 nan 0.000 0.474 206 P HA -0.175 nan 4.420 nan 0.000 0.215 206 P C 2.129 179.413 177.300 -0.026 0.000 1.153 206 P CA 1.775 64.819 63.100 -0.094 0.000 0.853 206 P CB -0.126 31.612 31.700 0.064 0.000 0.788 207 L N -1.778 119.532 121.223 0.144 0.000 2.291 207 L HA -0.070 4.270 4.340 -0.000 0.000 0.214 207 L C 2.294 179.258 176.870 0.156 0.000 1.120 207 L CA 0.835 55.794 54.840 0.197 0.000 0.799 207 L CB -0.560 41.739 42.059 0.401 0.000 0.925 207 L HN -0.022 nan 8.230 nan 0.000 0.446 208 I N -0.405 120.309 120.570 0.241 0.000 2.286 208 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 208 I C 2.673 178.829 176.117 0.065 0.000 1.104 208 I CA 1.010 62.476 61.300 0.276 0.000 1.397 208 I CB -0.196 38.038 38.000 0.390 0.000 1.072 208 I HN 0.226 nan 8.210 nan 0.000 0.417 209 R N 0.820 121.280 120.500 -0.066 0.000 2.096 209 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 209 R C 2.381 178.568 176.300 -0.188 0.000 1.127 209 R CA 1.508 57.514 56.100 -0.157 0.000 0.968 209 R CB -0.484 29.632 30.300 -0.306 0.000 0.861 209 R HN 0.351 nan 8.270 nan 0.000 0.440 210 A N 1.450 124.103 122.820 -0.278 0.000 1.898 210 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 210 A C 2.421 179.701 177.584 -0.507 0.000 1.181 210 A CA 1.497 53.234 52.037 -0.499 0.000 0.620 210 A CB -0.536 17.964 19.000 -0.833 0.000 0.819 210 A HN 0.370 nan 8.150 nan 0.000 0.442 211 A N 0.098 122.707 122.820 -0.352 0.000 1.883 211 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 211 A C 2.306 179.855 177.584 -0.057 0.000 1.186 211 A CA 2.426 54.357 52.037 -0.178 0.000 0.624 211 A CB -1.342 17.459 19.000 -0.332 0.000 0.822 211 A HN 1.138 nan 8.150 nan 0.000 0.444 212 V N -2.654 117.254 119.914 -0.009 0.000 2.626 212 V HA 0.033 4.152 4.120 -0.000 0.000 0.252 212 V C 2.414 178.555 176.094 0.077 0.000 1.067 212 V CA 1.739 64.062 62.300 0.039 0.000 1.081 212 V CB -1.317 30.493 31.823 -0.022 0.000 0.686 212 V HN 0.509 nan 8.190 nan 0.000 0.468 213 A N 0.191 123.009 122.820 -0.003 0.000 1.930 213 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 213 A C 2.309 179.952 177.584 0.099 0.000 1.176 213 A CA 1.608 53.670 52.037 0.042 0.000 0.632 213 A CB -0.531 18.423 19.000 -0.076 0.000 0.819 213 A HN 0.385 nan 8.150 nan 0.000 0.445 214 V N -0.684 119.203 119.914 -0.044 0.000 2.379 214 V HA 0.241 4.361 4.120 -0.000 0.000 0.245 214 V C 1.309 177.323 176.094 -0.133 0.000 1.044 214 V CA 1.496 63.762 62.300 -0.056 0.000 1.036 214 V CB -0.964 30.805 31.823 -0.090 0.000 0.664 214 V HN 1.195 nan 8.190 nan 0.000 0.453 215 G N -0.301 108.335 108.800 -0.273 0.000 3.305 215 G HA2 0.115 4.075 3.960 -0.000 0.000 0.649 215 G HA3 0.115 4.075 3.960 -0.000 0.000 0.649 215 G C -0.775 173.890 174.900 -0.392 0.000 1.255 215 G CA -0.629 43.970 45.100 -0.835 0.000 1.137 215 G HN 1.026 nan 8.290 nan 0.000 0.535 216 C N 0.406 119.596 119.300 -0.183 0.000 3.288 216 C HA 0.835 5.295 4.460 -0.000 0.000 0.318 216 C C 0.602 175.672 174.990 0.134 0.000 1.356 216 C CA -0.561 58.459 59.018 0.003 0.000 1.359 216 C CB 1.886 29.684 27.740 0.097 0.000 1.688 216 C HN 0.633 nan 8.230 nan 0.000 0.467 217 D N 0.480 120.910 120.400 0.051 0.000 2.349 217 D HA 0.366 5.006 4.640 -0.000 0.000 0.215 217 D C 0.830 176.924 176.300 -0.344 0.000 1.016 217 D CA 1.463 55.467 54.000 0.007 0.000 0.870 217 D CB 0.758 41.586 40.800 0.046 0.000 0.917 217 D HN 1.089 nan 8.370 nan 0.000 0.524 218 G N -0.436 108.076 108.800 -0.479 0.000 2.466 218 G HA2 0.383 4.343 3.960 -0.000 0.000 0.291 218 G HA3 0.383 4.343 3.960 -0.000 0.000 0.291 218 G C -1.834 172.837 174.900 -0.381 0.000 1.460 218 G CA -0.555 43.967 45.100 -0.963 0.000 0.791 218 G HN -0.052 nan 8.290 nan 0.000 0.505 219 V N 0.313 120.046 119.914 -0.301 0.000 2.680 219 V HA 0.704 4.824 4.120 -0.000 0.000 0.309 219 V C -1.196 174.911 176.094 0.021 0.000 1.052 219 V CA -0.674 61.659 62.300 0.055 0.000 0.908 219 V CB 1.837 33.802 31.823 0.238 0.000 1.001 219 V HN 0.753 nan 8.190 nan 0.000 0.431 220 F N 5.797 125.682 119.950 -0.109 0.000 2.426 220 F HA 0.812 5.339 4.527 -0.000 0.000 0.348 220 F C -0.294 175.439 175.800 -0.111 0.000 1.124 220 F CA -0.395 57.526 58.000 -0.132 0.000 1.008 220 F CB 1.206 40.114 39.000 -0.153 0.000 1.139 220 F HN 0.394 nan 8.300 nan 0.000 0.452 221 M N 4.715 124.032 119.600 -0.471 0.000 2.550 221 M HA 0.414 4.894 4.480 -0.000 0.000 0.292 221 M C -1.361 174.668 176.300 -0.453 0.000 1.221 221 M CA -0.756 54.356 55.300 -0.314 0.000 0.873 221 M CB 2.816 35.323 32.600 -0.155 0.000 1.727 221 M HN 0.443 nan 8.290 nan 0.000 0.459 222 E N 0.996 121.030 120.200 -0.277 0.000 2.176 222 E HA 0.514 4.864 4.350 -0.000 0.000 0.267 222 E C -1.141 175.378 176.600 -0.135 0.000 0.893 222 E CA -0.473 55.791 56.400 -0.227 0.000 0.761 222 E CB 2.713 32.326 29.700 -0.146 0.000 1.133 222 E HN 0.551 nan 8.360 nan 0.000 0.409 223 T N 1.533 116.017 114.554 -0.116 0.000 2.930 223 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 223 T C -1.559 173.158 174.700 0.028 0.000 1.052 223 T CA -0.519 61.553 62.100 -0.047 0.000 1.017 223 T CB 1.318 70.147 68.868 -0.066 0.000 1.137 223 T HN 0.457 nan 8.240 nan 0.000 0.511 224 H N 2.720 121.759 119.070 -0.053 0.000 3.129 224 H HA 0.304 4.859 4.556 -0.000 0.000 0.342 224 H C -2.423 172.890 175.328 -0.025 0.000 1.092 224 H CA -1.465 54.564 56.048 -0.031 0.000 1.310 224 H CB 2.568 32.313 29.762 -0.029 0.000 1.932 224 H HN 0.372 nan 8.280 nan 0.000 0.507 225 P HA -0.115 nan 4.420 nan 0.000 0.217 225 P C -0.435 176.994 177.300 0.214 0.000 1.148 225 P CA 1.225 64.400 63.100 0.125 0.000 0.828 225 P CB 0.744 32.462 31.700 0.031 0.000 0.783 226 E N -1.275 119.211 120.200 0.477 0.000 3.117 226 E HA 0.192 4.542 4.350 -0.000 0.000 0.262 226 E C -2.334 174.092 176.600 -0.291 0.000 1.202 226 E CA -1.739 54.722 56.400 0.103 0.000 0.853 226 E CB 1.272 31.022 29.700 0.083 0.000 1.426 226 E HN 0.055 nan 8.360 nan 0.000 0.387 227 P HA -0.284 nan 4.420 nan 0.000 0.218 227 P C 1.212 178.346 177.300 -0.278 0.000 1.146 227 P CA 1.295 64.214 63.100 -0.302 0.000 0.813 227 P CB 0.175 31.813 31.700 -0.104 0.000 0.778 228 E N 0.556 120.644 120.200 -0.187 0.000 2.204 228 E HA -0.188 4.161 4.350 -0.000 0.000 0.195 228 E C 1.135 177.645 176.600 -0.150 0.000 0.990 228 E CA 1.138 57.461 56.400 -0.129 0.000 0.821 228 E CB -0.630 29.023 29.700 -0.079 0.000 0.750 228 E HN 0.267 nan 8.360 nan 0.000 0.477 229 K N 0.636 120.902 120.400 -0.224 0.000 2.372 229 K HA 0.313 4.633 4.320 -0.000 0.000 0.200 229 K C 0.159 176.619 176.600 -0.234 0.000 1.022 229 K CA 0.028 56.207 56.287 -0.180 0.000 1.125 229 K CB 0.987 33.428 32.500 -0.098 0.000 0.855 229 K HN 0.121 nan 8.250 nan 0.000 0.524 230 A N 1.017 123.620 122.820 -0.361 0.000 2.483 230 A HA 0.095 4.415 4.320 -0.000 0.000 0.238 230 A C 0.843 178.363 177.584 -0.107 0.000 1.070 230 A CA -0.011 51.883 52.037 -0.240 0.000 0.770 230 A CB 0.142 19.016 19.000 -0.209 0.000 1.008 230 A HN 0.330 nan 8.150 nan 0.000 0.497 231 L N 1.055 122.228 121.223 -0.083 0.000 2.592 231 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 231 L C 0.806 177.724 176.870 0.080 0.000 1.127 231 L CA 0.596 55.370 54.840 -0.110 0.000 0.884 231 L CB 0.024 41.768 42.059 -0.525 0.000 1.065 231 L HN 0.652 nan 8.230 nan 0.000 0.457 232 S N -0.494 115.261 115.700 0.092 0.000 2.584 232 S HA 0.266 4.736 4.470 -0.000 0.000 0.280 232 S C -0.998 173.656 174.600 0.090 0.000 1.162 232 S CA -0.720 57.558 58.200 0.129 0.000 0.951 232 S CB 0.737 64.058 63.200 0.200 0.000 1.108 232 S HN 0.381 nan 8.310 nan 0.000 0.464 233 D N 1.917 122.362 120.400 0.075 0.000 2.907 233 D HA -0.171 4.469 4.640 -0.000 0.000 0.226 233 D C 1.119 177.421 176.300 0.004 0.000 1.141 233 D CA 1.079 55.110 54.000 0.050 0.000 0.779 233 D CB -1.261 39.580 40.800 0.069 0.000 1.095 233 D HN 0.698 nan 8.370 nan 0.000 0.430 234 A N -0.449 122.365 122.820 -0.010 0.000 1.948 234 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 234 A C -0.094 177.462 177.584 -0.047 0.000 1.177 234 A CA 1.637 53.642 52.037 -0.054 0.000 0.636 234 A CB -0.948 18.015 19.000 -0.062 0.000 0.815 234 A HN 0.350 nan 8.150 nan 0.000 0.449 235 P HA -0.071 nan 4.420 nan 0.000 0.221 235 P C 1.480 178.769 177.300 -0.018 0.000 1.150 235 P CA 1.822 64.915 63.100 -0.013 0.000 0.800 235 P CB -0.105 31.601 31.700 0.009 0.000 0.787 236 T N -4.162 110.373 114.554 -0.032 0.000 3.051 236 T HA 0.316 4.666 4.350 -0.000 0.000 0.255 236 T C 1.055 175.712 174.700 -0.073 0.000 1.085 236 T CA -0.037 62.028 62.100 -0.059 0.000 1.109 236 T CB -0.764 68.035 68.868 -0.116 0.000 0.921 236 T HN 0.014 nan 8.240 nan 0.000 0.488 237 A N 1.955 124.739 122.820 -0.061 0.000 2.567 237 A HA 0.448 4.768 4.320 -0.000 0.000 0.240 237 A C -0.001 177.561 177.584 -0.037 0.000 1.053 237 A CA -0.314 51.696 52.037 -0.046 0.000 0.755 237 A CB -0.378 18.599 19.000 -0.037 0.000 0.978 237 A HN 0.519 nan 8.150 nan 0.000 0.507 238 L N 5.331 126.533 121.223 -0.035 0.000 2.289 238 L HA 0.504 4.844 4.340 -0.000 0.000 0.285 238 L C -2.275 174.587 176.870 -0.014 0.000 1.049 238 L CA -2.030 52.791 54.840 -0.031 0.000 0.804 238 L CB 1.166 43.198 42.059 -0.045 0.000 1.195 238 L HN 0.370 nan 8.230 nan 0.000 0.428 239 P HA -0.076 nan 4.420 nan 0.000 0.261 239 P C 0.536 177.832 177.300 -0.008 0.000 1.183 239 P CA 0.104 63.202 63.100 -0.003 0.000 0.761 239 P CB 0.476 32.166 31.700 -0.017 0.000 0.785 240 L N 4.873 126.101 121.223 0.007 0.000 2.127 240 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 240 L C 2.056 178.917 176.870 -0.016 0.000 1.089 240 L CA 2.443 57.277 54.840 -0.010 0.000 0.757 240 L CB -1.166 40.886 42.059 -0.012 0.000 0.899 240 L HN 0.389 nan 8.230 nan 0.000 0.434 241 S N -2.029 113.663 115.700 -0.013 0.000 2.453 241 S HA -0.189 4.281 4.470 -0.000 0.000 0.231 241 S C 1.803 176.388 174.600 -0.024 0.000 1.005 241 S CA 0.840 59.030 58.200 -0.015 0.000 0.949 241 S CB -0.497 62.695 63.200 -0.013 0.000 0.774 241 S HN 0.663 nan 8.310 nan 0.000 0.510 242 Q N -0.025 119.752 119.800 -0.039 0.000 2.435 242 Q HA 0.206 4.546 4.340 -0.000 0.000 0.207 242 Q C 1.786 177.740 176.000 -0.077 0.000 0.956 242 Q CA 0.250 56.010 55.803 -0.073 0.000 0.917 242 Q CB -0.252 28.430 28.738 -0.093 0.000 0.997 242 Q HN 0.429 nan 8.270 nan 0.000 0.497 243 L N 1.404 122.604 121.223 -0.038 0.000 2.012 243 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 243 L C 2.198 179.082 176.870 0.024 0.000 1.073 243 L CA 1.947 56.779 54.840 -0.012 0.000 0.748 243 L CB -0.392 41.672 42.059 0.008 0.000 0.891 243 L HN 0.236 nan 8.230 nan 0.000 0.431 244 E N -1.198 119.040 120.200 0.064 0.000 2.031 244 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 244 E C 2.111 178.767 176.600 0.094 0.000 0.994 244 E CA 1.095 57.595 56.400 0.167 0.000 0.800 244 E CB -0.489 29.319 29.700 0.180 0.000 0.752 244 E HN 0.574 nan 8.360 nan 0.000 0.447 245 G N 1.152 109.957 108.800 0.008 0.000 2.476 245 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 245 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 245 G C 1.477 176.294 174.900 -0.138 0.000 1.164 245 G CA 1.223 46.291 45.100 -0.053 0.000 0.768 245 G HN 0.218 nan 8.290 nan 0.000 0.560 246 I N 1.079 121.512 120.570 -0.228 0.000 2.179 246 I HA -0.090 4.080 4.170 -0.000 0.000 0.242 246 I C 2.747 178.809 176.117 -0.090 0.000 1.088 246 I CA 0.572 61.715 61.300 -0.262 0.000 1.357 246 I CB -0.441 37.418 38.000 -0.236 0.000 1.051 246 I HN 0.174 nan 8.210 nan 0.000 0.409 247 I N -0.001 120.498 120.570 -0.119 0.000 2.208 247 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 247 I C 2.506 178.411 176.117 -0.353 0.000 1.097 247 I CA 1.468 62.619 61.300 -0.249 0.000 1.363 247 I CB -0.399 37.365 38.000 -0.394 0.000 1.051 247 I HN 0.240 nan 8.210 nan 0.000 0.413 248 E N 1.483 121.533 120.200 -0.250 0.000 2.110 248 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 248 E C 2.059 178.641 176.600 -0.030 0.000 0.988 248 E CA 1.748 58.096 56.400 -0.087 0.000 0.804 248 E CB -0.160 29.619 29.700 0.133 0.000 0.745 248 E HN 0.431 nan 8.360 nan 0.000 0.458 249 A N 0.635 123.465 122.820 0.016 0.000 1.873 249 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 249 A C 2.280 179.891 177.584 0.045 0.000 1.186 249 A CA 1.794 53.894 52.037 0.105 0.000 0.616 249 A CB -0.936 18.261 19.000 0.328 0.000 0.823 249 A HN 0.483 nan 8.150 nan 0.000 0.442 250 I N -1.308 119.268 120.570 0.010 0.000 2.286 250 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 250 I C 2.046 178.032 176.117 -0.218 0.000 1.115 250 I CA 1.518 62.767 61.300 -0.086 0.000 1.392 250 I CB -0.673 37.277 38.000 -0.083 0.000 1.065 250 I HN 0.245 nan 8.210 nan 0.000 0.418 251 L N 0.471 121.561 121.223 -0.222 0.000 2.017 251 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 251 L C 2.749 179.541 176.870 -0.130 0.000 1.073 251 L CA 1.872 56.583 54.840 -0.215 0.000 0.745 251 L CB -0.881 41.081 42.059 -0.163 0.000 0.894 251 L HN 0.334 nan 8.230 nan 0.000 0.432 252 E N 0.325 120.482 120.200 -0.072 0.000 2.031 252 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 252 E C 2.283 178.849 176.600 -0.057 0.000 0.994 252 E CA 1.398 57.773 56.400 -0.041 0.000 0.800 252 E CB -0.177 29.520 29.700 -0.005 0.000 0.752 252 E HN 0.459 nan 8.360 nan 0.000 0.447 253 I N 0.818 121.353 120.570 -0.059 0.000 2.208 253 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 253 I C 2.785 178.853 176.117 -0.081 0.000 1.097 253 I CA 1.043 62.308 61.300 -0.059 0.000 1.363 253 I CB -0.286 37.681 38.000 -0.054 0.000 1.051 253 I HN 0.066 nan 8.210 nan 0.000 0.413 254 R N 1.122 121.545 120.500 -0.129 0.000 2.081 254 R HA -0.239 4.101 4.340 -0.000 0.000 0.235 254 R C 2.218 178.421 176.300 -0.163 0.000 1.131 254 R CA 1.906 57.918 56.100 -0.146 0.000 0.960 254 R CB -0.223 29.907 30.300 -0.282 0.000 0.856 254 R HN 0.397 nan 8.270 nan 0.000 0.436 255 E N -0.156 119.961 120.200 -0.138 0.000 2.097 255 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 255 E C 1.813 178.321 176.600 -0.153 0.000 1.000 255 E CA 1.692 58.017 56.400 -0.125 0.000 0.804 255 E CB -0.033 29.618 29.700 -0.081 0.000 0.740 255 E HN 0.266 nan 8.360 nan 0.000 0.454 256 V N -0.158 119.681 119.914 -0.125 0.000 2.500 256 V HA 0.082 4.202 4.120 -0.000 0.000 0.243 256 V C 2.073 178.076 176.094 -0.150 0.000 1.039 256 V CA 1.565 63.798 62.300 -0.112 0.000 1.053 256 V CB 0.097 31.907 31.823 -0.021 0.000 0.695 256 V HN 0.395 nan 8.190 nan 0.000 0.463 257 A N 0.607 123.351 122.820 -0.127 0.000 2.015 257 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 257 A C 2.486 179.697 177.584 -0.622 0.000 1.163 257 A CA 1.973 53.943 52.037 -0.111 0.000 0.646 257 A CB -0.876 18.128 19.000 0.008 0.000 0.806 257 A HN 0.914 nan 8.150 nan 0.000 0.448 258 S N 0.935 116.090 115.700 -0.907 0.000 2.442 258 S HA -0.218 4.252 4.470 -0.000 0.000 0.236 258 S C 1.648 175.734 174.600 -0.858 0.000 1.007 258 S CA 1.426 58.751 58.200 -1.459 0.000 0.965 258 S CB -0.502 62.299 63.200 -0.665 0.000 0.773 258 S HN 0.790 nan 8.310 nan 0.000 0.504 259 K N -0.485 119.491 120.400 -0.706 0.000 2.505 259 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 259 K C 0.257 176.425 176.600 -0.720 0.000 1.025 259 K CA 0.390 56.279 56.287 -0.664 0.000 1.086 259 K CB -0.247 31.818 32.500 -0.724 0.000 0.840 259 K HN 0.488 nan 8.250 nan 0.000 0.514 260 Y N -0.795 119.375 120.300 -0.217 0.000 2.527 260 Y HA 0.252 4.802 4.550 -0.000 0.000 0.247 260 Y C -0.330 175.592 175.900 0.038 0.000 1.138 260 Y CA -1.342 56.709 58.100 -0.082 0.000 1.228 260 Y CB 0.099 38.518 38.460 -0.068 0.000 1.252 260 Y HN -0.111 nan 8.280 nan 0.000 0.531 261 Y N 2.066 122.402 120.300 0.061 0.000 2.597 261 Y HA 0.170 4.720 4.550 -0.000 0.000 0.336 261 Y C 0.843 176.759 175.900 0.027 0.000 1.216 261 Y CA -0.933 57.189 58.100 0.037 0.000 1.463 261 Y CB 0.196 38.664 38.460 0.012 0.000 1.303 261 Y HN 0.066 nan 8.280 nan 0.000 0.576 262 E N 0.368 120.677 120.200 0.183 0.000 2.374 262 E HA 0.261 4.611 4.350 -0.000 0.000 0.260 262 E C -0.398 176.244 176.600 0.070 0.000 1.101 262 E CA -0.232 56.224 56.400 0.094 0.000 0.907 262 E CB 0.418 30.149 29.700 0.052 0.000 1.014 262 E HN 0.433 nan 8.360 nan 0.000 0.427 263 T N 2.483 117.064 114.554 0.044 0.000 2.771 263 T HA 0.396 4.746 4.350 -0.000 0.000 0.291 263 T C 0.664 175.367 174.700 0.006 0.000 0.954 263 T CA -0.621 61.497 62.100 0.029 0.000 1.045 263 T CB -0.001 68.883 68.868 0.025 0.000 0.917 263 T HN 0.414 nan 8.240 nan 0.000 0.484 264 I N 0.000 120.565 120.570 -0.009 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 264 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494