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 3e12_1_B DATA FIRST_RESID 3 DATA SEQUENCE KFLVIAGPCA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGX XXXXXGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DASTQLPLSQ 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 0.000 176.681 176.600 0.135 0.000 0.988 3 K CA 0.000 56.355 56.287 0.114 0.000 0.838 3 K CB 0.000 32.555 32.500 0.092 0.000 1.064 4 F N 2.733 122.686 119.950 0.004 0.000 2.607 4 F HA 0.122 4.650 4.527 0.001 0.000 0.374 4 F C -0.180 175.571 175.800 -0.082 0.000 1.104 4 F CA 0.055 58.043 58.000 -0.019 0.000 1.296 4 F CB 0.427 39.407 39.000 -0.033 0.000 1.085 4 F HN 0.244 nan 8.300 nan 0.000 0.584 5 L N 6.462 127.317 121.223 -0.613 0.000 2.307 5 L HA 0.463 4.804 4.340 0.001 0.000 0.282 5 L C -0.876 175.642 176.870 -0.587 0.000 1.051 5 L CA -0.838 53.712 54.840 -0.483 0.000 0.804 5 L CB 1.549 43.372 42.059 -0.393 0.000 1.197 5 L HN 0.308 nan 8.230 nan 0.000 0.431 6 V N 5.295 124.929 119.914 -0.466 0.000 2.407 6 V HA 0.408 4.529 4.120 0.001 0.000 0.291 6 V C -0.040 175.902 176.094 -0.252 0.000 1.018 6 V CA -0.334 61.737 62.300 -0.382 0.000 0.842 6 V CB 1.757 33.273 31.823 -0.512 0.000 0.996 6 V HN 0.495 nan 8.190 nan 0.000 0.426 7 I N 4.655 125.092 120.570 -0.221 0.000 2.321 7 I HA 0.811 4.982 4.170 0.001 0.000 0.291 7 I C 0.296 176.180 176.117 -0.388 0.000 0.998 7 I CA -0.089 61.063 61.300 -0.246 0.000 1.227 7 I CB 1.534 39.404 38.000 -0.216 0.000 1.368 7 I HN 0.708 nan 8.210 nan 0.000 0.466 8 A N 4.534 127.159 122.820 -0.326 0.000 2.606 8 A HA 1.000 5.320 4.320 0.001 0.000 0.293 8 A C -0.480 176.814 177.584 -0.484 0.000 1.082 8 A CA -0.251 51.563 52.037 -0.371 0.000 0.685 8 A CB 1.961 20.873 19.000 -0.146 0.000 1.284 8 A HN 0.941 nan 8.150 nan 0.000 0.408 9 G N -0.141 108.357 108.800 -0.503 0.000 2.336 9 G HA2 0.518 4.479 3.960 0.001 0.000 0.300 9 G HA3 0.518 4.479 3.960 0.001 0.000 0.300 9 G C -3.632 171.037 174.900 -0.384 0.000 1.375 9 G CA -0.306 44.377 45.100 -0.695 0.000 0.885 9 G HN 0.713 nan 8.290 nan 0.000 0.599 10 P HA 0.281 nan 4.420 nan 0.000 0.279 10 P C 1.304 178.593 177.300 -0.018 0.000 1.239 10 P CA -0.194 62.870 63.100 -0.060 0.000 0.789 10 P CB 1.667 33.377 31.700 0.017 0.000 0.933 11 C N 3.118 122.450 119.300 0.054 0.000 2.376 11 C HA -0.036 4.425 4.460 0.001 0.000 0.275 11 C C 1.271 176.334 174.990 0.121 0.000 1.200 11 C CA 1.804 60.884 59.018 0.103 0.000 1.756 11 C CB -1.360 26.463 27.740 0.138 0.000 2.050 11 C HN 0.694 nan 8.230 nan 0.000 0.460 12 A N -0.672 122.246 122.820 0.163 0.000 2.374 12 A HA 0.697 5.018 4.320 0.001 0.000 0.317 12 A C -0.313 177.433 177.584 0.270 0.000 1.094 12 A CA -0.586 51.591 52.037 0.233 0.000 0.765 12 A CB 0.476 19.691 19.000 0.358 0.000 1.268 12 A HN 0.425 nan 8.150 nan 0.000 0.438 13 I N 2.561 123.328 120.570 0.328 0.000 2.472 13 I HA -0.009 4.161 4.170 0.001 0.000 0.305 13 I C 0.915 177.315 176.117 0.471 0.000 1.196 13 I CA 0.327 61.862 61.300 0.392 0.000 1.613 13 I CB -0.357 37.913 38.000 0.450 0.000 1.501 13 I HN 0.849 nan 8.210 nan 0.000 0.754 14 E N 2.789 123.190 120.200 0.334 0.000 2.150 14 E HA -0.078 4.273 4.350 0.001 0.000 0.193 14 E C 0.468 177.290 176.600 0.370 0.000 0.985 14 E CA 0.702 57.253 56.400 0.252 0.000 0.814 14 E CB 0.155 29.876 29.700 0.036 0.000 0.752 14 E HN 0.718 nan 8.360 nan 0.000 0.466 15 S N -1.338 114.554 115.700 0.319 0.000 2.565 15 S HA 0.126 4.596 4.470 0.001 0.000 0.274 15 S C 0.222 174.997 174.600 0.292 0.000 1.144 15 S CA -0.881 57.496 58.200 0.296 0.000 0.849 15 S CB 1.677 64.973 63.200 0.160 0.000 1.103 15 S HN 0.080 nan 8.310 nan 0.000 0.455 16 E N 0.882 121.253 120.200 0.284 0.000 2.118 16 E HA -0.242 4.109 4.350 0.001 0.000 0.195 16 E C 1.615 178.272 176.600 0.095 0.000 0.992 16 E CA 1.733 58.203 56.400 0.117 0.000 0.804 16 E CB -0.149 29.540 29.700 -0.018 0.000 0.741 16 E HN 0.762 nan 8.360 nan 0.000 0.458 17 E N 0.052 120.308 120.200 0.094 0.000 2.070 17 E HA -0.245 4.106 4.350 0.001 0.000 0.197 17 E C 2.192 178.829 176.600 0.062 0.000 1.004 17 E CA 1.327 57.766 56.400 0.065 0.000 0.805 17 E CB -0.150 29.584 29.700 0.056 0.000 0.744 17 E HN 0.299 nan 8.360 nan 0.000 0.451 18 L N 0.871 122.137 121.223 0.071 0.000 2.046 18 L HA -0.158 4.183 4.340 0.001 0.000 0.208 18 L C 2.139 179.058 176.870 0.081 0.000 1.077 18 L CA 1.521 56.380 54.840 0.032 0.000 0.747 18 L CB -0.343 41.725 42.059 0.016 0.000 0.896 18 L HN 0.221 nan 8.230 nan 0.000 0.432 19 L N -1.121 120.196 121.223 0.156 0.000 2.083 19 L HA -0.230 4.110 4.340 0.001 0.000 0.209 19 L C 2.571 179.514 176.870 0.120 0.000 1.083 19 L CA 1.404 56.387 54.840 0.239 0.000 0.752 19 L CB -0.774 41.413 42.059 0.214 0.000 0.899 19 L HN 0.354 nan 8.230 nan 0.000 0.433 20 L N -0.104 121.180 121.223 0.100 0.000 2.093 20 L HA -0.199 4.141 4.340 0.001 0.000 0.208 20 L C 2.724 179.659 176.870 0.108 0.000 1.085 20 L CA 1.181 56.118 54.840 0.162 0.000 0.755 20 L CB -0.484 41.656 42.059 0.135 0.000 0.904 20 L HN 0.262 nan 8.230 nan 0.000 0.435 21 K N 0.342 120.773 120.400 0.052 0.000 2.026 21 K HA -0.157 4.163 4.320 0.001 0.000 0.208 21 K C 2.020 178.596 176.600 -0.040 0.000 1.048 21 K CA 1.537 57.825 56.287 0.002 0.000 0.929 21 K CB -0.013 32.478 32.500 -0.015 0.000 0.713 21 K HN 0.046 nan 8.250 nan 0.000 0.439 22 V N 0.811 120.727 119.914 0.004 0.000 2.295 22 V HA -0.180 3.941 4.120 0.001 0.000 0.246 22 V C 2.436 178.536 176.094 0.009 0.000 1.049 22 V CA 2.139 64.458 62.300 0.032 0.000 1.024 22 V CB -1.000 30.883 31.823 0.101 0.000 0.648 22 V HN 0.639 nan 8.190 nan 0.000 0.447 23 G N -0.557 108.222 108.800 -0.036 0.000 2.450 23 G HA2 -0.315 3.645 3.960 0.001 0.000 0.220 23 G HA3 -0.315 3.645 3.960 0.001 0.000 0.220 23 G C 1.520 175.778 174.900 -1.071 0.000 1.130 23 G CA 1.026 45.852 45.100 -0.457 0.000 0.760 23 G HN 0.621 nan 8.290 nan 0.000 0.557 24 E N 0.183 119.849 120.200 -0.891 0.000 2.072 24 E HA -0.163 4.188 4.350 0.001 0.000 0.191 24 E C 2.254 178.598 176.600 -0.427 0.000 0.985 24 E CA 1.395 57.343 56.400 -0.753 0.000 0.801 24 E CB -0.130 29.441 29.700 -0.216 0.000 0.750 24 E HN 0.419 nan 8.360 nan 0.000 0.452 25 E N 0.510 120.541 120.200 -0.282 0.000 2.072 25 E HA -0.139 4.211 4.350 0.001 0.000 0.190 25 E C 1.926 178.386 176.600 -0.234 0.000 0.982 25 E CA 1.127 57.411 56.400 -0.193 0.000 0.803 25 E CB -0.155 29.474 29.700 -0.118 0.000 0.755 25 E HN 0.318 nan 8.360 nan 0.000 0.453 26 I N 1.021 121.444 120.570 -0.245 0.000 2.286 26 I HA -0.204 3.967 4.170 0.001 0.000 0.248 26 I C 2.219 178.088 176.117 -0.413 0.000 1.115 26 I CA 1.211 62.340 61.300 -0.284 0.000 1.392 26 I CB -1.249 36.706 38.000 -0.074 0.000 1.065 26 I HN 0.157 nan 8.210 nan 0.000 0.418 27 K N 1.594 121.756 120.400 -0.397 0.000 2.026 27 K HA -0.186 4.135 4.320 0.001 0.000 0.208 27 K C 2.322 178.775 176.600 -0.245 0.000 1.048 27 K CA 1.455 57.560 56.287 -0.303 0.000 0.929 27 K CB -0.392 31.926 32.500 -0.304 0.000 0.713 27 K HN 0.132 nan 8.250 nan 0.000 0.439 28 R N -0.263 120.096 120.500 -0.235 0.000 2.083 28 R HA -0.117 4.223 4.340 0.001 0.000 0.237 28 R C 1.855 178.032 176.300 -0.206 0.000 1.137 28 R CA 1.529 57.524 56.100 -0.175 0.000 0.951 28 R CB -0.299 29.915 30.300 -0.143 0.000 0.851 28 R HN 0.157 nan 8.270 nan 0.000 0.434 29 L N 0.943 122.006 121.223 -0.266 0.000 2.083 29 L HA -0.120 4.221 4.340 0.001 0.000 0.209 29 L C 2.561 179.243 176.870 -0.313 0.000 1.083 29 L CA 2.068 56.773 54.840 -0.225 0.000 0.752 29 L CB -1.073 40.860 42.059 -0.211 0.000 0.899 29 L HN 0.345 nan 8.230 nan 0.000 0.433 30 S N -1.484 113.859 115.700 -0.596 0.000 2.423 30 S HA -0.128 4.343 4.470 0.001 0.000 0.231 30 S C 1.686 176.284 174.600 -0.002 0.000 1.014 30 S CA 0.796 58.824 58.200 -0.286 0.000 0.965 30 S CB -0.195 62.886 63.200 -0.197 0.000 0.785 30 S HN 0.417 nan 8.310 nan 0.000 0.495 31 E N 1.462 121.613 120.200 -0.081 0.000 2.230 31 E HA 0.048 4.399 4.350 0.001 0.000 0.192 31 E C 1.912 178.463 176.600 -0.082 0.000 0.987 31 E CA 0.717 57.088 56.400 -0.049 0.000 0.841 31 E CB -0.193 29.469 29.700 -0.063 0.000 0.783 31 E HN 0.758 nan 8.360 nan 0.000 0.481 32 K N -0.243 120.048 120.400 -0.181 0.000 2.137 32 K HA 0.006 4.327 4.320 0.001 0.000 0.202 32 K C 0.071 176.418 176.600 -0.423 0.000 1.052 32 K CA 0.494 56.549 56.287 -0.387 0.000 0.961 32 K CB 0.198 32.319 32.500 -0.631 0.000 0.741 32 K HN -0.078 nan 8.250 nan 0.000 0.452 33 F N 1.677 121.705 119.950 0.129 0.000 2.366 33 F HA 0.309 4.837 4.527 0.001 0.000 0.357 33 F C 0.632 176.559 175.800 0.212 0.000 1.107 33 F CA -0.935 57.180 58.000 0.191 0.000 1.208 33 F CB 1.369 40.552 39.000 0.305 0.000 1.464 33 F HN -0.216 nan 8.300 nan 0.000 0.501 34 K N 1.271 121.817 120.400 0.243 0.000 2.365 34 K HA -0.118 4.202 4.320 0.001 0.000 0.199 34 K C 1.688 178.398 176.600 0.184 0.000 1.045 34 K CA 0.722 57.123 56.287 0.190 0.000 0.962 34 K CB 0.061 32.627 32.500 0.110 0.000 0.759 34 K HN 0.659 nan 8.250 nan 0.000 0.469 35 E N 0.590 120.903 120.200 0.188 0.000 2.489 35 E HA 0.010 4.360 4.350 0.001 0.000 0.193 35 E C -0.158 176.528 176.600 0.144 0.000 1.057 35 E CA 0.064 56.551 56.400 0.145 0.000 0.866 35 E CB 0.285 30.057 29.700 0.120 0.000 0.916 35 E HN -0.195 nan 8.360 nan 0.000 0.500 36 V N 1.653 121.668 119.914 0.169 0.000 2.547 36 V HA 0.182 4.303 4.120 0.001 0.000 0.299 36 V C -0.167 175.938 176.094 0.017 0.000 1.040 36 V CA -0.778 61.546 62.300 0.039 0.000 0.913 36 V CB 1.626 33.356 31.823 -0.155 0.000 0.992 36 V HN 0.196 nan 8.190 nan 0.000 0.449 37 E N 3.349 123.511 120.200 -0.063 0.000 2.115 37 E HA 0.376 4.727 4.350 0.001 0.000 0.282 37 E C -1.427 175.086 176.600 -0.144 0.000 0.987 37 E CA -0.459 55.935 56.400 -0.010 0.000 0.797 37 E CB 0.632 30.338 29.700 0.010 0.000 1.086 37 E HN 0.495 nan 8.360 nan 0.000 0.397 38 F N 3.022 123.002 119.950 0.049 0.000 2.385 38 F HA 0.314 4.841 4.527 0.001 0.000 0.336 38 F C 0.055 175.870 175.800 0.025 0.000 1.100 38 F CA -0.525 57.493 58.000 0.030 0.000 1.116 38 F CB 1.434 40.465 39.000 0.053 0.000 1.166 38 F HN 0.136 nan 8.300 nan 0.000 0.511 39 V N 4.243 124.248 119.914 0.152 0.000 2.577 39 V HA 0.235 4.356 4.120 0.001 0.000 0.303 39 V C -0.822 175.348 176.094 0.127 0.000 1.042 39 V CA -1.049 61.319 62.300 0.113 0.000 0.872 39 V CB 1.704 33.529 31.823 0.004 0.000 0.998 39 V HN 0.549 nan 8.190 nan 0.000 0.423 40 F N 5.656 125.624 119.950 0.030 0.000 2.438 40 F HA 0.495 5.022 4.527 0.001 0.000 0.356 40 F C 0.302 176.096 175.800 -0.008 0.000 1.099 40 F CA 0.162 58.164 58.000 0.004 0.000 1.185 40 F CB 0.534 39.548 39.000 0.022 0.000 1.115 40 F HN 0.377 nan 8.300 nan 0.000 0.526 41 K N 5.003 125.080 120.400 -0.538 0.000 2.270 41 K HA 0.542 4.863 4.320 0.001 0.000 0.255 41 K C -1.574 174.778 176.600 -0.413 0.000 0.936 41 K CA -0.362 55.730 56.287 -0.324 0.000 0.809 41 K CB 1.757 34.070 32.500 -0.311 0.000 1.131 41 K HN 0.706 nan 8.250 nan 0.000 0.427 42 S N 1.474 117.137 115.700 -0.062 0.000 2.535 42 S HA 0.331 4.802 4.470 0.001 0.000 0.272 42 S C -1.557 173.117 174.600 0.123 0.000 1.149 42 S CA -0.521 57.697 58.200 0.030 0.000 0.888 42 S CB 1.282 64.563 63.200 0.135 0.000 1.110 42 S HN 0.515 nan 8.310 nan 0.000 0.463 43 S N 3.302 119.060 115.700 0.096 0.000 2.489 43 S HA 0.301 4.772 4.470 0.001 0.000 0.277 43 S C 0.937 175.587 174.600 0.083 0.000 1.230 43 S CA -0.520 57.695 58.200 0.025 0.000 1.053 43 S CB 0.121 63.307 63.200 -0.023 0.000 0.955 43 S HN 0.673 nan 8.310 nan 0.000 0.488 44 F N 0.899 120.944 119.950 0.158 0.000 2.502 44 F HA 0.337 4.864 4.527 0.001 0.000 0.298 44 F C 0.474 176.326 175.800 0.087 0.000 1.111 44 F CA -0.058 58.037 58.000 0.158 0.000 1.445 44 F CB -0.001 39.093 39.000 0.155 0.000 1.081 44 F HN 0.407 nan 8.300 nan 0.000 0.558 45 D N 0.409 120.566 120.400 -0.404 0.000 2.970 45 D HA 0.223 4.864 4.640 0.001 0.000 0.230 45 D C -1.463 174.613 176.300 -0.375 0.000 1.276 45 D CA -0.702 53.107 54.000 -0.319 0.000 0.910 45 D CB 1.336 41.955 40.800 -0.302 0.000 1.590 45 D HN -0.171 nan 8.370 nan 0.000 0.551 46 K N 2.823 123.046 120.400 -0.294 0.000 2.206 46 K HA 0.511 4.832 4.320 0.001 0.000 0.268 46 K C 0.372 176.787 176.600 -0.308 0.000 1.111 46 K CA -0.337 55.804 56.287 -0.244 0.000 0.955 46 K CB 0.929 33.359 32.500 -0.117 0.000 1.406 46 K HN 0.441 nan 8.250 nan 0.000 0.427 47 A N 2.830 125.362 122.820 -0.480 0.000 2.251 47 A HA -0.053 4.268 4.320 0.001 0.000 0.209 47 A C 0.970 178.436 177.584 -0.196 0.000 1.187 47 A CA 0.504 52.277 52.037 -0.439 0.000 0.823 47 A CB -0.510 18.000 19.000 -0.817 0.000 0.846 47 A HN 0.826 nan 8.150 nan 0.000 0.486 48 N N -1.403 117.222 118.700 -0.124 0.000 2.377 48 N HA 0.119 4.860 4.740 0.001 0.000 0.259 48 N C -0.334 175.195 175.510 0.031 0.000 1.332 48 N CA -0.720 52.338 53.050 0.014 0.000 0.877 48 N CB 0.487 39.051 38.487 0.128 0.000 1.299 48 N HN -0.069 nan 8.380 nan 0.000 0.501 49 R N 0.586 121.074 120.500 -0.020 0.000 2.734 49 R HA 0.084 4.425 4.340 0.001 0.000 0.266 49 R C 0.918 177.229 176.300 0.019 0.000 1.044 49 R CA 0.070 56.171 56.100 0.002 0.000 1.128 49 R CB 0.593 30.885 30.300 -0.014 0.000 1.010 49 R HN 0.195 nan 8.270 nan 0.000 0.461 50 S N 0.477 116.197 115.700 0.035 0.000 2.368 50 S HA -0.103 4.368 4.470 0.001 0.000 0.225 50 S C 1.041 175.642 174.600 0.002 0.000 1.030 50 S CA 1.127 59.344 58.200 0.028 0.000 0.999 50 S CB 0.031 63.254 63.200 0.038 0.000 0.844 50 S HN 0.638 nan 8.310 nan 0.000 0.459 51 S N 0.053 115.755 115.700 0.003 0.000 2.525 51 S HA 0.365 4.836 4.470 0.001 0.000 0.290 51 S C 0.743 175.301 174.600 -0.070 0.000 1.152 51 S CA -0.691 57.498 58.200 -0.018 0.000 1.072 51 S CB 0.900 64.121 63.200 0.035 0.000 1.027 51 S HN 0.160 nan 8.310 nan 0.000 0.500 52 I N 4.252 124.719 120.570 -0.172 0.000 2.567 52 I HA -0.067 4.103 4.170 0.001 0.000 0.257 52 I C 1.330 177.278 176.117 -0.281 0.000 1.184 52 I CA 1.845 62.987 61.300 -0.263 0.000 1.451 52 I CB -0.393 37.385 38.000 -0.371 0.000 1.089 52 I HN 0.838 nan 8.210 nan 0.000 0.441 53 H N -1.464 117.608 119.070 0.004 0.000 2.539 53 H HA 0.293 4.850 4.556 0.002 0.000 0.269 53 H C 1.132 176.476 175.328 0.027 0.000 0.980 53 H CA -0.039 56.017 56.048 0.013 0.000 1.152 53 H CB 0.134 29.905 29.762 0.015 0.000 1.407 53 H HN 0.160 nan 8.280 nan 0.000 0.564 54 S N 0.451 116.209 115.700 0.097 0.000 2.632 54 S HA 0.078 4.549 4.470 0.001 0.000 0.267 54 S C -0.251 174.407 174.600 0.097 0.000 1.276 54 S CA -0.758 57.503 58.200 0.101 0.000 0.998 54 S CB 0.628 63.871 63.200 0.073 0.000 0.953 54 S HN 0.231 nan 8.310 nan 0.000 0.547 55 F N 1.913 121.856 119.950 -0.011 0.000 2.543 55 F HA 0.169 4.697 4.527 0.001 0.000 0.375 55 F C 1.318 177.083 175.800 -0.058 0.000 1.075 55 F CA 0.276 58.253 58.000 -0.039 0.000 1.225 55 F CB 0.383 39.360 39.000 -0.038 0.000 1.099 55 F HN 0.557 nan 8.300 nan 0.000 0.561 56 R N 3.209 123.210 120.500 -0.832 0.000 2.140 56 R HA 0.470 4.811 4.340 0.001 0.000 0.200 56 R C 0.629 176.323 176.300 -1.010 0.000 1.069 56 R CA 0.225 55.914 56.100 -0.685 0.000 1.088 56 R CB 0.131 30.192 30.300 -0.399 0.000 1.012 56 R HN 0.896 nan 8.270 nan 0.000 0.500 57 G N -0.692 107.208 108.800 -1.501 0.000 2.340 57 G HA2 -0.082 3.879 3.960 0.001 0.000 0.282 57 G HA3 -0.082 3.879 3.960 0.001 0.000 0.282 57 G C -1.093 173.414 174.900 -0.654 0.000 1.312 57 G CA -0.819 43.680 45.100 -1.002 0.000 0.942 57 G HN 0.350 nan 8.290 nan 0.000 0.495 58 H N 0.203 119.236 119.070 -0.062 0.000 2.592 58 H HA 0.510 5.067 4.556 0.001 0.000 0.279 58 H C 1.098 176.442 175.328 0.027 0.000 1.089 58 H CA 0.912 56.891 56.048 -0.115 0.000 1.150 58 H CB 0.740 30.202 29.762 -0.499 0.000 1.575 58 H HN 1.747 nan 8.280 nan 0.000 0.547 59 G N 0.630 109.539 108.800 0.182 0.000 2.663 59 G HA2 -0.226 3.735 3.960 0.001 0.000 0.686 59 G HA3 -0.226 3.735 3.960 0.001 0.000 0.686 59 G C 0.216 175.269 174.900 0.256 0.000 1.246 59 G CA -0.274 44.961 45.100 0.225 0.000 0.795 59 G HN 0.203 nan 8.290 nan 0.000 0.627 60 L N 0.259 121.551 121.223 0.115 0.000 2.056 60 L HA 0.131 4.472 4.340 0.001 0.000 0.207 60 L C 2.276 179.064 176.870 -0.137 0.000 1.078 60 L CA 2.975 57.626 54.840 -0.316 0.000 0.749 60 L CB -1.318 40.419 42.059 -0.536 0.000 0.901 60 L HN 0.823 nan 8.230 nan 0.000 0.433 61 E N -1.145 119.069 120.200 0.023 0.000 2.031 61 E HA -0.295 4.055 4.350 0.001 0.000 0.193 61 E C 2.126 178.783 176.600 0.094 0.000 0.994 61 E CA 1.794 58.222 56.400 0.047 0.000 0.800 61 E CB -0.494 29.252 29.700 0.077 0.000 0.752 61 E HN 0.642 nan 8.360 nan 0.000 0.447 62 Y N 1.103 121.437 120.300 0.057 0.000 2.165 62 Y HA -0.211 4.340 4.550 0.001 0.000 0.286 62 Y C 2.301 178.264 175.900 0.104 0.000 1.155 62 Y CA 1.884 60.035 58.100 0.085 0.000 1.164 62 Y CB -0.491 38.050 38.460 0.134 0.000 0.978 62 Y HN 0.011 nan 8.280 nan 0.000 0.513 63 G N -0.799 108.217 108.800 0.360 0.000 2.404 63 G HA2 -0.225 3.736 3.960 0.001 0.000 0.215 63 G HA3 -0.225 3.736 3.960 0.001 0.000 0.215 63 G C 1.686 176.670 174.900 0.140 0.000 1.174 63 G CA 1.154 46.451 45.100 0.329 0.000 0.780 63 G HN 0.354 nan 8.290 nan 0.000 0.537 64 V N 0.661 120.594 119.914 0.031 0.000 2.407 64 V HA -0.153 3.967 4.120 0.001 0.000 0.248 64 V C 2.703 178.784 176.094 -0.021 0.000 1.055 64 V CA 2.308 64.604 62.300 -0.008 0.000 1.049 64 V CB -0.329 31.454 31.823 -0.067 0.000 0.662 64 V HN 0.417 nan 8.190 nan 0.000 0.455 65 K N 0.086 120.450 120.400 -0.060 0.000 2.026 65 K HA -0.152 4.168 4.320 0.001 0.000 0.208 65 K C 2.206 178.725 176.600 -0.135 0.000 1.048 65 K CA 1.542 57.764 56.287 -0.110 0.000 0.929 65 K CB -0.385 32.020 32.500 -0.160 0.000 0.713 65 K HN 0.425 nan 8.250 nan 0.000 0.439 66 A N 0.961 123.675 122.820 -0.177 0.000 1.902 66 A HA -0.130 4.191 4.320 0.001 0.000 0.217 66 A C 2.097 179.658 177.584 -0.038 0.000 1.181 66 A CA 1.365 53.322 52.037 -0.133 0.000 0.623 66 A CB -0.653 18.287 19.000 -0.100 0.000 0.818 66 A HN 0.317 nan 8.150 nan 0.000 0.443 67 L N -1.177 120.062 121.223 0.027 0.000 2.083 67 L HA -0.169 4.171 4.340 0.001 0.000 0.209 67 L C 2.839 179.702 176.870 -0.013 0.000 1.083 67 L CA 1.189 56.059 54.840 0.049 0.000 0.752 67 L CB -0.446 41.691 42.059 0.131 0.000 0.899 67 L HN 0.354 nan 8.230 nan 0.000 0.433 68 R N 0.070 120.555 120.500 -0.026 0.000 2.091 68 R HA -0.218 4.123 4.340 0.001 0.000 0.238 68 R C 2.335 178.591 176.300 -0.074 0.000 1.136 68 R CA 1.465 57.539 56.100 -0.042 0.000 0.959 68 R CB -0.202 30.070 30.300 -0.047 0.000 0.856 68 R HN 0.086 nan 8.270 nan 0.000 0.437 69 K N 0.539 120.882 120.400 -0.094 0.000 2.057 69 K HA -0.100 4.220 4.320 0.001 0.000 0.207 69 K C 1.857 178.365 176.600 -0.154 0.000 1.049 69 K CA 1.223 57.435 56.287 -0.126 0.000 0.931 69 K CB -0.344 32.081 32.500 -0.124 0.000 0.714 69 K HN -0.050 nan 8.250 nan 0.000 0.440 70 V N 1.152 120.985 119.914 -0.136 0.000 2.295 70 V HA -0.251 3.870 4.120 0.001 0.000 0.246 70 V C 2.424 178.474 176.094 -0.074 0.000 1.049 70 V CA 2.186 64.407 62.300 -0.131 0.000 1.024 70 V CB -0.491 31.069 31.823 -0.438 0.000 0.648 70 V HN 0.438 nan 8.190 nan 0.000 0.447 71 K N -0.088 120.267 120.400 -0.073 0.000 2.097 71 K HA -0.215 4.106 4.320 0.001 0.000 0.206 71 K C 2.076 178.648 176.600 -0.047 0.000 1.049 71 K CA 1.823 58.094 56.287 -0.027 0.000 0.933 71 K CB -0.057 32.438 32.500 -0.007 0.000 0.717 71 K HN 0.575 nan 8.250 nan 0.000 0.442 72 E N 0.215 120.359 120.200 -0.093 0.000 2.051 72 E HA -0.175 4.175 4.350 0.001 0.000 0.189 72 E C 1.951 178.439 176.600 -0.187 0.000 0.979 72 E CA 1.103 57.435 56.400 -0.114 0.000 0.803 72 E CB 0.083 29.715 29.700 -0.112 0.000 0.761 72 E HN 0.358 nan 8.360 nan 0.000 0.451 73 E N -0.485 119.519 120.200 -0.327 0.000 2.106 73 E HA -0.149 4.202 4.350 0.001 0.000 0.192 73 E C 0.879 177.081 176.600 -0.664 0.000 0.984 73 E CA 1.019 57.056 56.400 -0.605 0.000 0.806 73 E CB 0.168 29.294 29.700 -0.958 0.000 0.750 73 E HN 0.172 nan 8.360 nan 0.000 0.458 74 F N -1.575 118.320 119.950 -0.091 0.000 2.728 74 F HA 0.368 4.895 4.527 0.001 0.000 0.314 74 F C 1.280 177.047 175.800 -0.055 0.000 1.094 74 F CA 0.297 58.249 58.000 -0.081 0.000 1.217 74 F CB 1.082 40.015 39.000 -0.111 0.000 1.056 74 F HN 0.072 nan 8.300 nan 0.000 0.577 75 G N 1.847 110.695 108.800 0.081 0.000 2.198 75 G HA2 -0.302 3.658 3.960 0.001 0.000 0.260 75 G HA3 -0.302 3.658 3.960 0.001 0.000 0.260 75 G C 0.000 174.951 174.900 0.085 0.000 1.025 75 G CA -0.026 45.110 45.100 0.060 0.000 0.769 75 G HN 0.292 nan 8.290 nan 0.000 0.507 76 L N -0.219 121.064 121.223 0.100 0.000 2.334 76 L HA 0.395 4.736 4.340 0.001 0.000 0.277 76 L C 1.201 178.135 176.870 0.105 0.000 1.075 76 L CA -0.797 54.109 54.840 0.110 0.000 0.804 76 L CB 0.961 43.085 42.059 0.109 0.000 1.174 76 L HN 0.061 nan 8.230 nan 0.000 0.438 77 K N 2.633 123.106 120.400 0.121 0.000 2.336 77 K HA 0.325 4.646 4.320 0.001 0.000 0.262 77 K C -0.625 176.062 176.600 0.145 0.000 0.992 77 K CA -0.164 56.190 56.287 0.112 0.000 0.927 77 K CB 0.722 33.282 32.500 0.099 0.000 0.956 77 K HN 0.309 nan 8.250 nan 0.000 0.495 78 I N 1.003 121.651 120.570 0.129 0.000 2.608 78 I HA 0.236 4.407 4.170 0.001 0.000 0.295 78 I C -0.006 176.188 176.117 0.128 0.000 1.049 78 I CA -0.365 61.036 61.300 0.169 0.000 1.063 78 I CB 1.930 40.020 38.000 0.150 0.000 1.248 78 I HN 0.577 nan 8.210 nan 0.000 0.424 79 T N 3.294 117.928 114.554 0.134 0.000 2.909 79 T HA 0.687 5.038 4.350 0.001 0.000 0.299 79 T C -0.921 173.846 174.700 0.112 0.000 1.073 79 T CA -0.206 61.950 62.100 0.093 0.000 0.999 79 T CB 1.714 70.613 68.868 0.051 0.000 1.098 79 T HN 0.812 nan 8.240 nan 0.000 0.477 80 T N 2.075 116.692 114.554 0.104 0.000 2.821 80 T HA 0.544 4.895 4.350 0.001 0.000 0.306 80 T C -1.947 172.770 174.700 0.028 0.000 1.313 80 T CA -0.720 61.444 62.100 0.106 0.000 1.012 80 T CB 1.432 70.437 68.868 0.229 0.000 1.298 80 T HN 0.796 nan 8.240 nan 0.000 0.502 81 D N 2.206 122.556 120.400 -0.084 0.000 2.229 81 D HA 0.546 5.187 4.640 0.001 0.000 0.249 81 D C 0.276 176.300 176.300 -0.461 0.000 1.027 81 D CA -0.628 53.224 54.000 -0.246 0.000 0.923 81 D CB 0.889 41.526 40.800 -0.273 0.000 1.174 81 D HN 0.768 nan 8.370 nan 0.000 0.443 82 I N -2.888 117.381 120.570 -0.501 0.000 2.797 82 I HA 0.515 4.686 4.170 0.001 0.000 0.307 82 I C -0.381 175.250 176.117 -0.810 0.000 1.033 82 I CA -0.944 60.038 61.300 -0.530 0.000 1.071 82 I CB 2.066 39.942 38.000 -0.205 0.000 1.255 82 I HN 0.333 nan 8.210 nan 0.000 0.445 83 H N 0.157 119.162 119.070 -0.107 0.000 3.400 83 H HA 0.430 4.987 4.556 0.001 0.000 0.251 83 H C -0.555 174.737 175.328 -0.060 0.000 1.040 83 H CA -0.219 55.780 56.048 -0.082 0.000 1.175 83 H CB 0.880 30.594 29.762 -0.080 0.000 1.487 83 H HN 0.599 nan 8.280 nan 0.000 0.505 84 E N -0.429 119.732 120.200 -0.064 0.000 2.408 84 E HA 0.289 4.640 4.350 0.001 0.000 0.275 84 E C -0.022 176.475 176.600 -0.171 0.000 0.935 84 E CA -0.326 56.045 56.400 -0.048 0.000 0.775 84 E CB 2.400 32.166 29.700 0.110 0.000 1.277 84 E HN -0.051 nan 8.360 nan 0.000 0.455 85 S N 1.081 116.781 115.700 0.000 0.000 2.383 85 S HA -0.145 4.326 4.470 0.001 0.000 0.229 85 S C 1.575 176.192 174.600 0.029 0.000 1.030 85 S CA 1.495 59.707 58.200 0.020 0.000 1.002 85 S CB -0.244 63.009 63.200 0.088 0.000 0.829 85 S HN 0.718 nan 8.310 nan 0.000 0.467 86 W N 1.997 123.328 121.300 0.051 0.000 2.421 86 W HA -0.106 4.554 4.660 0.001 0.000 0.270 86 W C 1.155 177.700 176.519 0.043 0.000 1.233 86 W CA 0.756 58.126 57.345 0.042 0.000 1.226 86 W CB -0.854 28.630 29.460 0.039 0.000 1.121 86 W HN 0.395 nan 8.180 nan 0.000 0.579 87 Q N 0.918 120.313 119.800 -0.676 0.000 2.369 87 Q HA -0.001 4.339 4.340 0.001 0.000 0.206 87 Q C 2.687 178.550 176.000 -0.229 0.000 0.963 87 Q CA 1.288 56.694 55.803 -0.663 0.000 0.894 87 Q CB -0.282 27.982 28.738 -0.791 0.000 0.965 87 Q HN 0.337 nan 8.270 nan 0.000 0.475 88 A N 1.695 124.439 122.820 -0.126 0.000 1.883 88 A HA -0.280 4.040 4.320 0.001 0.000 0.217 88 A C 1.979 179.552 177.584 -0.018 0.000 1.186 88 A CA 1.722 53.728 52.037 -0.052 0.000 0.624 88 A CB -0.486 18.501 19.000 -0.022 0.000 0.822 88 A HN 0.438 nan 8.150 nan 0.000 0.444 89 E N -0.333 119.874 120.200 0.012 0.000 2.031 89 E HA -0.144 4.207 4.350 0.001 0.000 0.193 89 E C -0.565 176.046 176.600 0.018 0.000 0.994 89 E CA 1.331 57.748 56.400 0.028 0.000 0.800 89 E CB -0.571 29.161 29.700 0.054 0.000 0.752 89 E HN 0.471 nan 8.360 nan 0.000 0.447 90 P HA -0.113 nan 4.420 nan 0.000 0.217 90 P C 1.670 178.947 177.300 -0.037 0.000 1.150 90 P CA 0.933 64.033 63.100 0.000 0.000 0.832 90 P CB -0.030 31.680 31.700 0.016 0.000 0.787 91 V N 1.009 120.885 119.914 -0.063 0.000 2.407 91 V HA -0.210 3.910 4.120 0.001 0.000 0.248 91 V C 2.741 178.837 176.094 0.004 0.000 1.055 91 V CA 2.104 64.380 62.300 -0.040 0.000 1.049 91 V CB -1.708 30.109 31.823 -0.010 0.000 0.662 91 V HN 0.103 nan 8.190 nan 0.000 0.455 92 A N -0.449 122.375 122.820 0.007 0.000 2.125 92 A HA -0.185 4.135 4.320 0.001 0.000 0.219 92 A C 2.100 179.696 177.584 0.019 0.000 1.156 92 A CA 1.345 53.394 52.037 0.019 0.000 0.671 92 A CB -0.353 18.658 19.000 0.018 0.000 0.794 92 A HN 0.595 nan 8.150 nan 0.000 0.459 93 E N -0.728 119.479 120.200 0.012 0.000 2.153 93 E HA -0.124 4.227 4.350 0.001 0.000 0.194 93 E C 1.807 178.415 176.600 0.014 0.000 0.988 93 E CA 1.509 57.915 56.400 0.010 0.000 0.811 93 E CB -0.256 29.446 29.700 0.003 0.000 0.746 93 E HN 0.477 nan 8.360 nan 0.000 0.466 94 V N -0.253 119.673 119.914 0.019 0.000 3.484 94 V HA 0.314 4.435 4.120 0.001 0.000 0.252 94 V C 0.310 176.434 176.094 0.049 0.000 1.282 94 V CA 0.521 62.839 62.300 0.029 0.000 1.104 94 V CB 0.606 32.446 31.823 0.028 0.000 0.868 94 V HN 0.094 nan 8.190 nan 0.000 0.457 95 A N 0.509 123.362 122.820 0.055 0.000 2.354 95 A HA 0.309 4.629 4.320 0.001 0.000 0.281 95 A C 0.800 178.421 177.584 0.062 0.000 1.174 95 A CA 0.064 52.143 52.037 0.070 0.000 0.828 95 A CB 0.028 19.074 19.000 0.077 0.000 1.099 95 A HN 0.524 nan 8.150 nan 0.000 0.516 96 D N 1.725 122.166 120.400 0.068 0.000 2.183 96 D HA 0.013 4.653 4.640 0.001 0.000 0.203 96 D C 0.162 176.506 176.300 0.073 0.000 0.969 96 D CA 1.441 55.481 54.000 0.067 0.000 0.842 96 D CB 0.249 41.091 40.800 0.070 0.000 0.957 96 D HN 0.569 nan 8.370 nan 0.000 0.484 97 I N 1.407 122.017 120.570 0.068 0.000 2.466 97 I HA 0.277 4.448 4.170 0.001 0.000 0.289 97 I C -0.423 175.728 176.117 0.056 0.000 1.026 97 I CA -0.632 60.709 61.300 0.069 0.000 1.078 97 I CB 2.702 40.722 38.000 0.033 0.000 1.249 97 I HN -0.296 nan 8.210 nan 0.000 0.429 98 I N 5.594 126.196 120.570 0.053 0.000 2.331 98 I HA 0.251 4.421 4.170 0.001 0.000 0.292 98 I C 0.032 176.155 176.117 0.009 0.000 0.998 98 I CA -0.319 60.998 61.300 0.028 0.000 1.267 98 I CB 1.433 39.444 38.000 0.018 0.000 1.386 98 I HN 0.591 nan 8.210 nan 0.000 0.476 99 Q N 6.426 126.214 119.800 -0.020 0.000 2.257 99 Q HA 0.442 4.783 4.340 0.001 0.000 0.255 99 Q C -1.201 174.736 176.000 -0.106 0.000 0.920 99 Q CA -0.740 55.032 55.803 -0.053 0.000 0.927 99 Q CB 1.474 30.184 28.738 -0.048 0.000 1.229 99 Q HN 0.473 nan 8.270 nan 0.000 0.433 100 I N 6.198 126.708 120.570 -0.100 0.000 2.339 100 I HA 0.368 4.539 4.170 0.001 0.000 0.290 100 I C -2.207 173.828 176.117 -0.137 0.000 0.994 100 I CA -2.661 58.573 61.300 -0.111 0.000 1.191 100 I CB 0.960 38.922 38.000 -0.063 0.000 1.343 100 I HN 0.529 nan 8.210 nan 0.000 0.458 101 P HA 0.120 nan 4.420 nan 0.000 0.269 101 P C 0.579 177.791 177.300 -0.147 0.000 1.215 101 P CA -0.018 62.979 63.100 -0.170 0.000 0.780 101 P CB 0.929 32.570 31.700 -0.098 0.000 0.898 102 A N 2.052 124.717 122.820 -0.258 0.000 1.908 102 A HA -0.206 4.115 4.320 0.001 0.000 0.218 102 A C 1.673 179.271 177.584 0.023 0.000 1.181 102 A CA 1.729 53.631 52.037 -0.225 0.000 0.627 102 A CB -1.619 17.165 19.000 -0.360 0.000 0.818 102 A HN 0.495 nan 8.150 nan 0.000 0.445 103 F N -0.202 119.778 119.950 0.051 0.000 2.333 103 F HA 0.005 4.532 4.527 0.001 0.000 0.300 103 F C 1.622 177.545 175.800 0.204 0.000 1.083 103 F CA 0.420 58.548 58.000 0.214 0.000 1.395 103 F CB -0.574 38.499 39.000 0.122 0.000 1.056 103 F HN 0.106 nan 8.300 nan 0.000 0.529 104 L N -0.422 120.963 121.223 0.271 0.000 2.700 104 L HA 0.075 4.416 4.340 0.001 0.000 0.234 104 L C 1.976 178.919 176.870 0.122 0.000 1.156 104 L CA -0.039 54.902 54.840 0.169 0.000 0.946 104 L CB -0.731 41.389 42.059 0.101 0.000 1.216 104 L HN 0.250 nan 8.230 nan 0.000 0.493 105 C N -1.313 118.071 119.300 0.139 0.000 2.422 105 C HA -0.027 4.434 4.460 0.001 0.000 0.286 105 C C 2.236 177.281 174.990 0.091 0.000 1.412 105 C CA 0.067 59.126 59.018 0.068 0.000 1.786 105 C CB -0.995 26.739 27.740 -0.011 0.000 1.835 105 C HN 0.488 nan 8.230 nan 0.000 0.533 106 R N 0.028 120.616 120.500 0.148 0.000 2.362 106 R HA 0.140 4.481 4.340 0.001 0.000 0.227 106 R C 0.172 176.505 176.300 0.054 0.000 0.905 106 R CA -0.053 56.107 56.100 0.100 0.000 1.067 106 R CB 0.007 30.382 30.300 0.125 0.000 1.078 106 R HN 0.535 nan 8.270 nan 0.000 0.516 107 Q N 1.093 120.928 119.800 0.057 0.000 2.381 107 Q HA 0.057 4.398 4.340 0.001 0.000 0.243 107 Q C 0.666 176.685 176.000 0.031 0.000 1.154 107 Q CA 0.385 56.212 55.803 0.039 0.000 0.899 107 Q CB 1.029 29.796 28.738 0.047 0.000 1.396 107 Q HN 0.078 nan 8.270 nan 0.000 0.485 108 T N 1.544 116.110 114.554 0.021 0.000 2.665 108 T HA -0.174 4.176 4.350 0.001 0.000 0.268 108 T C 0.925 175.646 174.700 0.034 0.000 1.035 108 T CA 1.690 63.801 62.100 0.018 0.000 1.151 108 T CB 0.093 68.961 68.868 0.001 0.000 0.862 108 T HN 0.482 nan 8.240 nan 0.000 0.438 109 D N 0.667 121.090 120.400 0.037 0.000 2.144 109 D HA -0.036 4.605 4.640 0.001 0.000 0.199 109 D C 2.030 178.356 176.300 0.044 0.000 0.984 109 D CA 0.541 54.570 54.000 0.048 0.000 0.834 109 D CB -0.397 40.434 40.800 0.052 0.000 0.955 109 D HN 0.189 nan 8.370 nan 0.000 0.465 110 L N 0.579 121.822 121.223 0.033 0.000 2.027 110 L HA -0.083 4.258 4.340 0.001 0.000 0.206 110 L C 2.262 179.140 176.870 0.013 0.000 1.074 110 L CA 1.231 56.081 54.840 0.016 0.000 0.745 110 L CB -0.472 41.591 42.059 0.008 0.000 0.898 110 L HN -0.010 nan 8.230 nan 0.000 0.433 111 L N -1.351 119.885 121.223 0.022 0.000 2.017 111 L HA -0.257 4.084 4.340 0.001 0.000 0.208 111 L C 2.473 179.368 176.870 0.041 0.000 1.073 111 L CA 1.361 56.217 54.840 0.026 0.000 0.745 111 L CB -0.612 41.465 42.059 0.030 0.000 0.894 111 L HN 0.283 nan 8.230 nan 0.000 0.432 112 L N -0.603 120.655 121.223 0.058 0.000 2.093 112 L HA -0.162 4.179 4.340 0.001 0.000 0.208 112 L C 2.877 179.779 176.870 0.053 0.000 1.085 112 L CA 0.980 55.866 54.840 0.077 0.000 0.755 112 L CB -0.727 41.397 42.059 0.108 0.000 0.904 112 L HN 0.238 nan 8.230 nan 0.000 0.435 113 A N 0.209 123.055 122.820 0.043 0.000 1.902 113 A HA -0.175 4.146 4.320 0.001 0.000 0.217 113 A C 2.548 180.145 177.584 0.021 0.000 1.181 113 A CA 1.759 53.816 52.037 0.034 0.000 0.623 113 A CB -0.681 18.337 19.000 0.030 0.000 0.818 113 A HN 0.391 nan 8.150 nan 0.000 0.443 114 A N -0.179 122.649 122.820 0.013 0.000 1.902 114 A HA 0.163 4.484 4.320 0.001 0.000 0.217 114 A C 2.502 180.098 177.584 0.020 0.000 1.181 114 A CA 2.100 54.143 52.037 0.010 0.000 0.623 114 A CB -1.000 18.002 19.000 0.003 0.000 0.818 114 A HN 1.061 nan 8.150 nan 0.000 0.443 115 A N -0.351 122.485 122.820 0.026 0.000 1.933 115 A HA -0.155 4.166 4.320 0.001 0.000 0.218 115 A C 2.113 179.707 177.584 0.016 0.000 1.175 115 A CA 1.890 53.941 52.037 0.025 0.000 0.628 115 A CB -0.450 18.570 19.000 0.033 0.000 0.814 115 A HN 0.528 nan 8.150 nan 0.000 0.444 116 K N -0.083 120.327 120.400 0.017 0.000 2.209 116 K HA -0.150 4.171 4.320 0.001 0.000 0.204 116 K C 1.890 178.497 176.600 0.012 0.000 1.048 116 K CA 1.758 58.052 56.287 0.010 0.000 0.940 116 K CB -0.278 32.232 32.500 0.018 0.000 0.729 116 K HN 0.667 nan 8.250 nan 0.000 0.451 117 T N -3.219 111.344 114.554 0.016 0.000 3.072 117 T HA 0.048 4.398 4.350 0.001 0.000 0.266 117 T C 1.405 176.115 174.700 0.017 0.000 1.127 117 T CA 0.904 63.014 62.100 0.017 0.000 1.107 117 T CB -0.198 68.682 68.868 0.019 0.000 0.910 117 T HN 0.393 nan 8.240 nan 0.000 0.513 118 G N 1.499 110.308 108.800 0.015 0.000 2.184 118 G HA2 -0.256 3.704 3.960 0.001 0.000 0.264 118 G HA3 -0.256 3.704 3.960 0.001 0.000 0.264 118 G C 0.292 175.207 174.900 0.025 0.000 0.975 118 G CA 0.043 45.152 45.100 0.016 0.000 0.642 118 G HN 0.627 nan 8.290 nan 0.000 0.536 119 R N 0.485 121.004 120.500 0.031 0.000 2.577 119 R HA 0.724 5.065 4.340 0.001 0.000 0.269 119 R C 0.931 177.265 176.300 0.056 0.000 1.084 119 R CA 0.108 56.234 56.100 0.045 0.000 1.163 119 R CB 0.103 30.430 30.300 0.046 0.000 1.100 119 R HN 0.674 nan 8.270 nan 0.000 0.547 120 A N 0.837 123.708 122.820 0.084 0.000 2.406 120 A HA 0.369 4.690 4.320 0.001 0.000 0.243 120 A C -0.262 177.396 177.584 0.123 0.000 1.082 120 A CA -0.240 51.870 52.037 0.122 0.000 0.786 120 A CB 0.466 19.601 19.000 0.224 0.000 1.029 120 A HN 0.335 nan 8.150 nan 0.000 0.495 121 V N 2.180 122.176 119.914 0.137 0.000 2.638 121 V HA 0.378 4.499 4.120 0.001 0.000 0.306 121 V C -0.112 176.090 176.094 0.181 0.000 1.052 121 V CA -0.770 61.597 62.300 0.113 0.000 0.885 121 V CB 1.796 33.656 31.823 0.060 0.000 0.999 121 V HN 0.982 nan 8.190 nan 0.000 0.424 122 N N 3.156 121.937 118.700 0.134 0.000 2.443 122 N HA 0.562 5.303 4.740 0.001 0.000 0.269 122 N C -1.461 174.061 175.510 0.021 0.000 0.985 122 N CA -0.387 52.740 53.050 0.130 0.000 0.921 122 N CB 1.896 40.409 38.487 0.043 0.000 1.195 122 N HN 0.439 nan 8.380 nan 0.000 0.492 123 V N 4.115 124.037 119.914 0.013 0.000 2.370 123 V HA 0.246 4.366 4.120 0.001 0.000 0.279 123 V C 0.227 176.263 176.094 -0.096 0.000 1.029 123 V CA -0.779 61.495 62.300 -0.043 0.000 0.870 123 V CB 1.125 32.932 31.823 -0.026 0.000 0.984 123 V HN 0.584 nan 8.190 nan 0.000 0.451 124 K N 4.000 124.305 120.400 -0.158 0.000 2.416 124 K HA 0.140 4.460 4.320 0.001 0.000 0.283 124 K C 0.098 176.573 176.600 -0.207 0.000 1.037 124 K CA -0.179 55.973 56.287 -0.225 0.000 0.995 124 K CB 0.721 33.038 32.500 -0.305 0.000 0.938 124 K HN 0.616 nan 8.250 nan 0.000 0.475 125 K N 1.757 122.029 120.400 -0.213 0.000 2.383 125 K HA 0.086 4.407 4.320 0.001 0.000 0.286 125 K C 0.301 176.693 176.600 -0.346 0.000 1.051 125 K CA -0.164 55.981 56.287 -0.238 0.000 0.974 125 K CB 0.452 32.831 32.500 -0.202 0.000 0.968 125 K HN 0.691 nan 8.250 nan 0.000 0.475 126 G N 3.133 111.628 108.800 -0.509 0.000 2.484 126 G HA2 -0.095 3.866 3.960 0.001 0.000 0.235 126 G HA3 -0.095 3.866 3.960 0.001 0.000 0.235 126 G C 0.167 174.609 174.900 -0.765 0.000 1.282 126 G CA -0.388 44.170 45.100 -0.902 0.000 0.857 126 G HN 0.821 nan 8.290 nan 0.000 0.571 127 Q N 0.573 120.088 119.800 -0.474 0.000 2.437 127 Q HA -0.034 4.307 4.340 0.001 0.000 0.210 127 Q C 1.659 177.590 176.000 -0.116 0.000 0.972 127 Q CA 1.306 57.003 55.803 -0.176 0.000 0.903 127 Q CB -0.158 28.619 28.738 0.065 0.000 0.967 127 Q HN 0.821 nan 8.270 nan 0.000 0.486 128 F N -2.824 117.140 119.950 0.022 0.000 2.749 128 F HA 0.324 4.852 4.527 0.001 0.000 0.300 128 F C 0.300 176.077 175.800 -0.040 0.000 1.103 128 F CA -0.794 57.205 58.000 -0.002 0.000 1.342 128 F CB 0.029 39.032 39.000 0.005 0.000 1.098 128 F HN -0.120 nan 8.300 nan 0.000 0.586 129 L N 1.897 122.944 121.223 -0.293 0.000 2.312 129 L HA 0.703 5.044 4.340 0.001 0.000 0.281 129 L C 0.286 177.004 176.870 -0.254 0.000 1.070 129 L CA -1.146 53.578 54.840 -0.193 0.000 0.805 129 L CB 0.988 42.865 42.059 -0.303 0.000 1.174 129 L HN 0.215 nan 8.230 nan 0.000 0.434 130 A N 6.142 128.773 122.820 -0.316 0.000 2.322 130 A HA 0.559 4.879 4.320 0.001 0.000 0.269 130 A C -1.787 175.351 177.584 -0.743 0.000 1.094 130 A CA -1.064 50.572 52.037 -0.668 0.000 0.807 130 A CB -0.126 18.288 19.000 -0.977 0.000 1.047 130 A HN 0.719 nan 8.150 nan 0.000 0.487 131 P HA -0.158 nan 4.420 nan 0.000 0.215 131 P C 1.041 178.291 177.300 -0.083 0.000 1.153 131 P CA 1.910 64.801 63.100 -0.348 0.000 0.853 131 P CB -0.206 31.359 31.700 -0.226 0.000 0.788 132 W N 0.113 121.519 121.300 0.176 0.000 2.465 132 W HA -0.013 4.648 4.660 0.001 0.000 0.268 132 W C 0.876 177.368 176.519 -0.045 0.000 1.242 132 W CA 0.598 58.061 57.345 0.198 0.000 1.248 132 W CB -1.945 27.623 29.460 0.180 0.000 1.118 132 W HN -0.122 nan 8.180 nan 0.000 0.587 133 D N 0.826 121.171 120.400 -0.091 0.000 2.371 133 D HA -0.116 4.524 4.640 0.001 0.000 0.221 133 D C 2.101 178.326 176.300 -0.126 0.000 0.986 133 D CA 1.908 55.867 54.000 -0.070 0.000 0.899 133 D CB -0.460 40.286 40.800 -0.091 0.000 0.902 133 D HN 0.410 nan 8.370 nan 0.000 0.530 134 T N -2.313 112.160 114.554 -0.136 0.000 3.067 134 T HA 0.003 4.354 4.350 0.001 0.000 0.261 134 T C 1.723 176.275 174.700 -0.247 0.000 1.110 134 T CA 0.261 62.294 62.100 -0.113 0.000 1.113 134 T CB 0.238 69.114 68.868 0.013 0.000 0.917 134 T HN 0.013 nan 8.240 nan 0.000 0.499 135 K N 1.609 121.630 120.400 -0.632 0.000 2.074 135 K HA -0.160 4.160 4.320 0.001 0.000 0.209 135 K C 2.062 178.395 176.600 -0.446 0.000 1.048 135 K CA 1.813 57.521 56.287 -0.965 0.000 0.926 135 K CB -0.351 31.220 32.500 -1.549 0.000 0.713 135 K HN 0.509 nan 8.250 nan 0.000 0.444 136 N N -0.368 118.154 118.700 -0.296 0.000 2.244 136 N HA -0.125 4.616 4.740 0.001 0.000 0.183 136 N C 1.637 177.080 175.510 -0.111 0.000 1.016 136 N CA 0.791 53.739 53.050 -0.170 0.000 0.866 136 N CB 0.168 38.584 38.487 -0.119 0.000 0.980 136 N HN -0.033 nan 8.380 nan 0.000 0.430 137 V N 0.564 120.419 119.914 -0.098 0.000 2.295 137 V HA -0.193 3.927 4.120 0.001 0.000 0.246 137 V C 2.205 178.279 176.094 -0.033 0.000 1.049 137 V CA 1.338 63.608 62.300 -0.050 0.000 1.024 137 V CB -0.451 31.348 31.823 -0.040 0.000 0.648 137 V HN 0.143 nan 8.190 nan 0.000 0.447 138 V N -0.026 119.860 119.914 -0.047 0.000 2.343 138 V HA -0.290 3.831 4.120 0.001 0.000 0.247 138 V C 2.475 178.566 176.094 -0.005 0.000 1.051 138 V CA 2.314 64.608 62.300 -0.010 0.000 1.036 138 V CB -0.599 31.236 31.823 0.018 0.000 0.654 138 V HN 0.683 nan 8.190 nan 0.000 0.451 139 E N 0.359 120.534 120.200 -0.042 0.000 2.085 139 E HA -0.274 4.077 4.350 0.001 0.000 0.194 139 E C 2.258 178.881 176.600 0.038 0.000 0.994 139 E CA 1.474 57.868 56.400 -0.011 0.000 0.801 139 E CB -0.051 29.616 29.700 -0.055 0.000 0.743 139 E HN 0.592 nan 8.360 nan 0.000 0.453 140 K N 0.186 120.592 120.400 0.011 0.000 2.032 140 K HA -0.162 4.159 4.320 0.001 0.000 0.209 140 K C 2.321 178.995 176.600 0.124 0.000 1.048 140 K CA 1.434 57.752 56.287 0.051 0.000 0.927 140 K CB -0.182 32.326 32.500 0.014 0.000 0.712 140 K HN 0.218 nan 8.250 nan 0.000 0.441 141 L N 1.095 122.362 121.223 0.073 0.000 2.093 141 L HA -0.175 4.166 4.340 0.001 0.000 0.208 141 L C 2.347 179.261 176.870 0.073 0.000 1.085 141 L CA 1.262 56.143 54.840 0.068 0.000 0.755 141 L CB -0.273 41.809 42.059 0.038 0.000 0.904 141 L HN 0.137 nan 8.230 nan 0.000 0.435 142 K N -0.440 120.005 120.400 0.075 0.000 2.057 142 K HA -0.219 4.101 4.320 0.001 0.000 0.207 142 K C 2.103 178.755 176.600 0.087 0.000 1.049 142 K CA 1.627 57.954 56.287 0.066 0.000 0.931 142 K CB -0.343 32.195 32.500 0.063 0.000 0.714 142 K HN 0.118 nan 8.250 nan 0.000 0.440 143 F N 1.322 121.269 119.950 -0.005 0.000 2.161 143 F HA -0.139 4.389 4.527 0.001 0.000 0.300 143 F C 1.843 177.644 175.800 0.001 0.000 1.089 143 F CA 1.732 59.731 58.000 -0.003 0.000 1.282 143 F CB -0.316 38.681 39.000 -0.005 0.000 1.010 143 F HN -0.014 nan 8.300 nan 0.000 0.485 144 G N -1.290 107.560 108.800 0.082 0.000 2.920 144 G HA2 0.300 4.260 3.960 0.001 0.000 0.208 144 G HA3 0.300 4.260 3.960 0.001 0.000 0.208 144 G C 1.263 176.132 174.900 -0.053 0.000 1.159 144 G CA 0.348 45.446 45.100 -0.002 0.000 0.784 144 G HN 0.976 nan 8.290 nan 0.000 0.535 145 G N -1.471 107.296 108.800 -0.055 0.000 2.184 145 G HA2 0.147 4.108 3.960 0.001 0.000 0.206 145 G HA3 0.147 4.108 3.960 0.001 0.000 0.206 145 G C 0.510 175.399 174.900 -0.017 0.000 0.995 145 G CA 0.087 45.157 45.100 -0.050 0.000 0.651 145 G HN 1.257 nan 8.290 nan 0.000 0.511 146 A N 0.132 122.953 122.820 0.001 0.000 2.477 146 A HA 0.658 4.978 4.320 0.001 0.000 0.246 146 A C 1.293 178.876 177.584 -0.002 0.000 1.078 146 A CA 0.949 52.989 52.037 0.006 0.000 0.770 146 A CB 0.454 19.463 19.000 0.016 0.000 1.011 146 A HN 0.205 nan 8.150 nan 0.000 0.494 147 K N 0.759 121.155 120.400 -0.007 0.000 2.367 147 K HA 0.102 4.423 4.320 0.001 0.000 0.198 147 K C -0.074 176.501 176.600 -0.041 0.000 1.132 147 K CA 0.454 56.732 56.287 -0.016 0.000 0.941 147 K CB 0.398 32.893 32.500 -0.008 0.000 1.052 147 K HN 0.734 nan 8.250 nan 0.000 0.507 148 E N 1.492 121.665 120.200 -0.046 0.000 2.102 148 E HA 0.364 4.714 4.350 0.001 0.000 0.263 148 E C -1.298 175.199 176.600 -0.172 0.000 0.894 148 E CA -0.153 56.177 56.400 -0.117 0.000 0.746 148 E CB 0.407 30.087 29.700 -0.034 0.000 1.129 148 E HN 0.041 nan 8.360 nan 0.000 0.416 149 I N 4.735 125.121 120.570 -0.306 0.000 2.498 149 I HA 0.381 4.551 4.170 0.001 0.000 0.290 149 I C -0.994 174.873 176.117 -0.416 0.000 1.032 149 I CA -0.962 60.208 61.300 -0.216 0.000 1.073 149 I CB 1.239 39.189 38.000 -0.083 0.000 1.251 149 I HN 0.478 nan 8.210 nan 0.000 0.426 150 Y N 5.573 125.877 120.300 0.007 0.000 2.485 150 Y HA 0.682 5.233 4.550 0.001 0.000 0.345 150 Y C -0.464 175.429 175.900 -0.012 0.000 0.998 150 Y CA -0.849 57.249 58.100 -0.004 0.000 1.059 150 Y CB 1.858 40.307 38.460 -0.018 0.000 1.234 150 Y HN 0.263 nan 8.280 nan 0.000 0.461 151 L N 2.077 123.387 121.223 0.146 0.000 2.362 151 L HA 0.604 4.944 4.340 0.001 0.000 0.275 151 L C -0.683 176.203 176.870 0.027 0.000 0.998 151 L CA -0.582 54.294 54.840 0.060 0.000 0.820 151 L CB 2.195 44.289 42.059 0.058 0.000 1.270 151 L HN 0.633 nan 8.230 nan 0.000 0.415 152 T N 1.134 115.657 114.554 -0.053 0.000 2.770 152 T HA 0.220 4.570 4.350 0.001 0.000 0.283 152 T C -0.384 174.231 174.700 -0.140 0.000 0.988 152 T CA -0.450 61.582 62.100 -0.113 0.000 0.957 152 T CB 1.507 70.237 68.868 -0.230 0.000 0.930 152 T HN 0.425 nan 8.240 nan 0.000 0.443 153 E N 2.710 122.855 120.200 -0.092 0.000 2.257 153 E HA 0.220 4.571 4.350 0.001 0.000 0.278 153 E C 0.542 177.036 176.600 -0.177 0.000 1.049 153 E CA -0.337 56.007 56.400 -0.094 0.000 0.876 153 E CB 0.413 30.126 29.700 0.021 0.000 1.035 153 E HN 0.633 nan 8.360 nan 0.000 0.419 154 R N 3.080 123.461 120.500 -0.199 0.000 2.592 154 R HA 0.483 4.824 4.340 0.001 0.000 0.439 154 R C 0.208 176.417 176.300 -0.152 0.000 0.995 154 R CA -0.182 55.788 56.100 -0.217 0.000 1.141 154 R CB 0.097 30.239 30.300 -0.263 0.000 1.495 154 R HN 0.650 nan 8.270 nan 0.000 0.579 155 G N -0.022 108.694 108.800 -0.139 0.000 2.662 155 G HA2 -0.033 3.927 3.960 0.001 0.000 0.686 155 G HA3 -0.033 3.927 3.960 0.001 0.000 0.686 155 G C -0.878 173.953 174.900 -0.114 0.000 1.271 155 G CA -0.433 44.598 45.100 -0.115 0.000 0.816 155 G HN 0.193 nan 8.290 nan 0.000 0.608 156 T N 0.750 115.254 114.554 -0.083 0.000 2.893 156 T HA 0.645 4.996 4.350 0.001 0.000 0.293 156 T C 0.369 175.092 174.700 0.037 0.000 1.027 156 T CA -0.008 62.060 62.100 -0.053 0.000 0.988 156 T CB 1.718 70.539 68.868 -0.079 0.000 1.043 156 T HN 0.895 nan 8.240 nan 0.000 0.461 157 T N 2.975 117.572 114.554 0.071 0.000 2.866 157 T HA 0.169 4.520 4.350 0.001 0.000 0.293 157 T C -0.742 174.066 174.700 0.181 0.000 1.005 157 T CA 0.535 62.709 62.100 0.123 0.000 1.162 157 T CB -0.413 68.527 68.868 0.119 0.000 0.968 157 T HN 0.420 nan 8.240 nan 0.000 0.530 158 F N 4.032 123.973 119.950 -0.015 0.000 2.691 158 F HA 0.515 5.043 4.527 0.001 0.000 0.371 158 F C 0.726 176.490 175.800 -0.060 0.000 1.159 158 F CA -0.041 57.935 58.000 -0.039 0.000 1.174 158 F CB -0.136 38.844 39.000 -0.034 0.000 1.419 158 F HN 0.905 nan 8.300 nan 0.000 0.514 159 G N 3.089 111.658 108.800 -0.386 0.000 2.575 159 G HA2 -0.316 3.645 3.960 0.001 0.000 0.267 159 G HA3 -0.316 3.645 3.960 0.001 0.000 0.267 159 G C -1.127 173.602 174.900 -0.285 0.000 1.264 159 G CA 0.013 44.821 45.100 -0.486 0.000 0.935 159 G HN 0.547 nan 8.290 nan 0.000 0.568 160 Y N 1.723 121.985 120.300 -0.063 0.000 2.334 160 Y HA 0.484 5.034 4.550 0.001 0.000 0.328 160 Y C 1.422 177.329 175.900 0.011 0.000 1.130 160 Y CA -0.555 57.536 58.100 -0.015 0.000 1.163 160 Y CB 1.038 39.487 38.460 -0.018 0.000 1.207 160 Y HN 0.642 nan 8.280 nan 0.000 0.471 161 N N 1.739 120.570 118.700 0.218 0.000 2.735 161 N HA -0.310 4.430 4.740 0.001 0.000 0.248 161 N C -0.830 174.758 175.510 0.130 0.000 1.083 161 N CA 0.979 54.116 53.050 0.145 0.000 0.703 161 N CB -1.176 37.382 38.487 0.118 0.000 1.005 161 N HN 0.892 nan 8.380 nan 0.000 0.550 162 N N -0.295 118.489 118.700 0.139 0.000 2.367 162 N HA 0.502 5.242 4.740 0.001 0.000 0.278 162 N C -1.447 174.162 175.510 0.166 0.000 1.117 162 N CA -0.514 52.626 53.050 0.151 0.000 0.867 162 N CB 1.560 40.156 38.487 0.181 0.000 1.649 162 N HN -0.021 nan 8.380 nan 0.000 0.479 163 L N 2.217 123.516 121.223 0.126 0.000 2.362 163 L HA 0.671 5.012 4.340 0.001 0.000 0.271 163 L C -0.562 176.318 176.870 0.017 0.000 1.002 163 L CA -1.014 53.877 54.840 0.084 0.000 0.818 163 L CB 2.026 44.108 42.059 0.039 0.000 1.298 163 L HN 0.263 nan 8.230 nan 0.000 0.420 164 V N 3.117 122.994 119.914 -0.062 0.000 2.715 164 V HA 0.509 4.630 4.120 0.001 0.000 0.310 164 V C -0.550 175.425 176.094 -0.198 0.000 1.054 164 V CA -0.512 61.653 62.300 -0.225 0.000 0.928 164 V CB 2.460 33.954 31.823 -0.547 0.000 1.007 164 V HN 0.414 nan 8.190 nan 0.000 0.437 165 V N 5.275 125.056 119.914 -0.222 0.000 2.348 165 V HA 0.330 4.450 4.120 0.001 0.000 0.270 165 V C -0.165 175.698 176.094 -0.384 0.000 1.037 165 V CA -0.465 61.624 62.300 -0.351 0.000 0.872 165 V CB 1.278 32.797 31.823 -0.506 0.000 1.002 165 V HN 0.909 nan 8.190 nan 0.000 0.464 166 D N 4.024 124.234 120.400 -0.316 0.000 2.393 166 D HA 0.224 4.865 4.640 0.001 0.000 0.232 166 D C 0.661 176.836 176.300 -0.209 0.000 1.192 166 D CA -0.280 53.603 54.000 -0.196 0.000 0.882 166 D CB 0.588 41.304 40.800 -0.139 0.000 1.038 166 D HN 0.407 nan 8.370 nan 0.000 0.499 167 F N 2.138 122.041 119.950 -0.078 0.000 2.546 167 F HA 0.013 4.541 4.527 0.001 0.000 0.298 167 F C 2.215 177.982 175.800 -0.056 0.000 1.120 167 F CA 0.348 58.298 58.000 -0.083 0.000 1.456 167 F CB 0.060 38.993 39.000 -0.112 0.000 1.088 167 F HN 0.288 nan 8.300 nan 0.000 0.572 168 R N -0.135 120.421 120.500 0.092 0.000 2.200 168 R HA -0.162 4.179 4.340 0.001 0.000 0.234 168 R C 2.418 178.743 176.300 0.042 0.000 1.127 168 R CA 1.404 57.546 56.100 0.070 0.000 0.989 168 R CB -0.694 29.657 30.300 0.086 0.000 0.869 168 R HN 0.356 nan 8.270 nan 0.000 0.459 169 S N 0.559 116.251 115.700 -0.013 0.000 2.423 169 S HA -0.094 4.377 4.470 0.001 0.000 0.231 169 S C 1.844 176.437 174.600 -0.011 0.000 1.014 169 S CA 0.704 58.883 58.200 -0.035 0.000 0.965 169 S CB -0.115 63.023 63.200 -0.103 0.000 0.785 169 S HN 0.064 nan 8.310 nan 0.000 0.495 170 L N 2.592 123.816 121.223 0.002 0.000 1.994 170 L HA 0.085 4.426 4.340 0.001 0.000 0.208 170 L C -0.493 176.361 176.870 -0.028 0.000 1.071 170 L CA 1.696 56.539 54.840 0.004 0.000 0.745 170 L CB -1.659 40.422 42.059 0.037 0.000 0.892 170 L HN 0.252 nan 8.230 nan 0.000 0.431 171 P HA -0.110 nan 4.420 nan 0.000 0.219 171 P C 2.077 179.315 177.300 -0.103 0.000 1.150 171 P CA 1.437 64.501 63.100 -0.061 0.000 0.814 171 P CB 0.116 31.796 31.700 -0.034 0.000 0.787 172 I N -0.787 119.749 120.570 -0.056 0.000 2.179 172 I HA -0.205 3.966 4.170 0.001 0.000 0.242 172 I C 2.692 178.661 176.117 -0.248 0.000 1.088 172 I CA 1.573 62.819 61.300 -0.090 0.000 1.357 172 I CB -0.641 37.434 38.000 0.125 0.000 1.051 172 I HN -0.163 nan 8.210 nan 0.000 0.409 173 M N 0.049 119.614 119.600 -0.060 0.000 2.319 173 M HA -0.149 4.332 4.480 0.001 0.000 0.265 173 M C 2.123 178.372 176.300 -0.085 0.000 1.068 173 M CA 1.102 56.431 55.300 0.047 0.000 1.118 173 M CB -0.305 32.355 32.600 0.099 0.000 1.395 173 M HN -0.008 nan 8.290 nan 0.000 0.435 174 K N 1.156 121.465 120.400 -0.152 0.000 2.360 174 K HA -0.131 4.190 4.320 0.001 0.000 0.201 174 K C 1.608 178.053 176.600 -0.258 0.000 1.046 174 K CA 1.413 57.613 56.287 -0.145 0.000 0.945 174 K CB -0.208 32.221 32.500 -0.118 0.000 0.750 174 K HN 0.419 nan 8.250 nan 0.000 0.464 175 Q N -1.478 117.993 119.800 -0.548 0.000 2.226 175 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 175 Q C 0.786 176.398 176.000 -0.647 0.000 0.975 175 Q CA 1.240 56.569 55.803 -0.789 0.000 0.866 175 Q CB 0.015 27.879 28.738 -1.456 0.000 0.915 175 Q HN 0.461 nan 8.270 nan 0.000 0.440 176 W N -1.854 119.451 121.300 0.008 0.000 2.661 176 W HA 0.582 5.243 4.660 0.001 0.000 0.288 176 W C 0.320 176.826 176.519 -0.022 0.000 1.014 176 W CA 0.063 57.408 57.345 -0.000 0.000 1.396 176 W CB 0.573 30.038 29.460 0.009 0.000 0.963 176 W HN -0.115 nan 8.180 nan 0.000 0.584 177 A N 0.794 123.698 122.820 0.140 0.000 2.588 177 A HA 0.593 4.914 4.320 0.001 0.000 0.290 177 A C -0.831 176.749 177.584 -0.007 0.000 1.136 177 A CA -0.811 51.254 52.037 0.045 0.000 0.681 177 A CB 1.140 20.177 19.000 0.062 0.000 1.282 177 A HN -0.104 nan 8.150 nan 0.000 0.421 178 K N 0.216 120.573 120.400 -0.071 0.000 2.326 178 K HA 0.495 4.815 4.320 0.001 0.000 0.275 178 K C -0.937 175.723 176.600 0.099 0.000 1.018 178 K CA -0.110 56.172 56.287 -0.009 0.000 0.962 178 K CB 1.127 33.588 32.500 -0.065 0.000 0.953 178 K HN 0.350 nan 8.250 nan 0.000 0.475 179 V N 4.827 124.798 119.914 0.095 0.000 2.495 179 V HA 0.339 4.459 4.120 0.001 0.000 0.298 179 V C -0.259 175.886 176.094 0.085 0.000 1.031 179 V CA -0.906 61.446 62.300 0.087 0.000 0.871 179 V CB 1.369 33.219 31.823 0.045 0.000 0.988 179 V HN 0.581 nan 8.190 nan 0.000 0.432 180 I N 4.172 124.783 120.570 0.069 0.000 2.493 180 I HA 0.376 4.547 4.170 0.001 0.000 0.298 180 I C -0.705 175.458 176.117 0.078 0.000 0.998 180 I CA -0.878 60.439 61.300 0.029 0.000 1.137 180 I CB 1.674 39.651 38.000 -0.039 0.000 1.310 180 I HN 0.671 nan 8.210 nan 0.000 0.445 181 Y N 4.847 125.152 120.300 0.007 0.000 2.335 181 Y HA 0.306 4.856 4.550 0.001 0.000 0.339 181 Y C 0.000 175.932 175.900 0.053 0.000 0.987 181 Y CA -0.877 57.238 58.100 0.025 0.000 1.140 181 Y CB 0.718 39.238 38.460 0.100 0.000 1.173 181 Y HN 0.513 nan 8.280 nan 0.000 0.486 182 D N 5.079 125.050 120.400 -0.714 0.000 2.352 182 D HA 0.230 4.871 4.640 0.001 0.000 0.245 182 D C 0.504 176.276 176.300 -0.881 0.000 1.224 182 D CA 0.340 54.004 54.000 -0.560 0.000 0.879 182 D CB 1.357 41.845 40.800 -0.521 0.000 1.057 182 D HN 0.778 nan 8.370 nan 0.000 0.491 183 A N 3.182 125.711 122.820 -0.485 0.000 2.067 183 A HA -0.035 4.285 4.320 0.001 0.000 0.217 183 A C 1.916 179.446 177.584 -0.091 0.000 1.156 183 A CA 0.957 52.852 52.037 -0.235 0.000 0.683 183 A CB 0.055 19.121 19.000 0.110 0.000 0.808 183 A HN 0.577 nan 8.150 nan 0.000 0.455 184 T N -0.898 113.570 114.554 -0.143 0.000 2.837 184 T HA -0.003 4.348 4.350 0.001 0.000 0.248 184 T C 1.518 176.048 174.700 -0.285 0.000 1.033 184 T CA 1.572 63.531 62.100 -0.234 0.000 1.150 184 T CB -0.361 68.264 68.868 -0.405 0.000 0.865 184 T HN 0.707 nan 8.240 nan 0.000 0.425 185 H N 0.376 119.412 119.070 -0.057 0.000 2.548 185 H HA 0.342 4.898 4.556 0.001 0.000 0.265 185 H C 2.110 177.385 175.328 -0.088 0.000 0.969 185 H CA 0.223 56.223 56.048 -0.080 0.000 1.155 185 H CB 0.160 29.836 29.762 -0.144 0.000 1.394 185 H HN 0.146 nan 8.280 nan 0.000 0.570 186 S N 0.157 115.837 115.700 -0.033 0.000 2.527 186 S HA -0.036 4.435 4.470 0.001 0.000 0.222 186 S C 1.653 176.275 174.600 0.036 0.000 0.985 186 S CA 0.889 59.074 58.200 -0.025 0.000 0.921 186 S CB 0.225 63.400 63.200 -0.041 0.000 0.772 186 S HN 0.467 nan 8.310 nan 0.000 0.529 187 V N -2.123 117.829 119.914 0.063 0.000 3.330 187 V HA 0.384 4.505 4.120 0.001 0.000 0.309 187 V C 0.085 176.241 176.094 0.104 0.000 1.481 187 V CA -0.444 61.919 62.300 0.104 0.000 1.068 187 V CB 0.001 31.936 31.823 0.187 0.000 0.935 187 V HN 0.061 nan 8.190 nan 0.000 0.453 188 Q N 1.912 121.758 119.800 0.077 0.000 2.289 188 Q HA 0.363 4.703 4.340 0.001 0.000 0.273 188 Q C -0.616 175.436 176.000 0.088 0.000 1.029 188 Q CA 0.236 56.089 55.803 0.082 0.000 0.896 188 Q CB 1.327 30.122 28.738 0.095 0.000 1.182 188 Q HN 0.585 nan 8.270 nan 0.000 0.385 189 L N 7.599 128.878 121.223 0.093 0.000 2.260 189 L HA 0.330 4.670 4.340 0.001 0.000 0.289 189 L C -1.873 175.053 176.870 0.093 0.000 1.057 189 L CA -1.726 53.172 54.840 0.096 0.000 0.811 189 L CB 1.024 43.143 42.059 0.100 0.000 1.184 189 L HN 0.338 nan 8.230 nan 0.000 0.429 190 P HA 0.313 nan 4.420 nan 0.000 0.275 190 P C 0.186 177.544 177.300 0.096 0.000 1.228 190 P CA 0.323 63.487 63.100 0.107 0.000 0.786 190 P CB 1.476 33.259 31.700 0.137 0.000 0.927 199 G N -1.632 107.424 108.800 0.426 0.000 2.356 199 G HA2 0.577 4.538 3.960 0.001 0.000 0.294 199 G HA3 0.577 4.538 3.960 0.001 0.000 0.294 199 G C -0.161 174.884 174.900 0.242 0.000 1.423 199 G CA 0.193 45.555 45.100 0.437 0.000 0.806 199 G HN 0.733 nan 8.290 nan 0.000 0.527 200 M N -0.979 118.702 119.600 0.136 0.000 2.146 200 M HA 0.249 4.730 4.480 0.001 0.000 0.194 200 M C 2.227 178.600 176.300 0.122 0.000 1.652 200 M CA -0.187 55.243 55.300 0.217 0.000 0.986 200 M CB 0.438 33.122 32.600 0.140 0.000 1.496 200 M HN 0.506 nan 8.290 nan 0.000 0.576 201 R N 1.889 122.403 120.500 0.023 0.000 2.105 201 R HA -0.181 4.159 4.340 0.001 0.000 0.239 201 R C 1.797 178.069 176.300 -0.046 0.000 1.135 201 R CA 2.292 58.393 56.100 0.001 0.000 0.967 201 R CB -0.210 30.081 30.300 -0.016 0.000 0.861 201 R HN 0.545 nan 8.270 nan 0.000 0.442 202 E N -0.625 119.453 120.200 -0.204 0.000 2.331 202 E HA -0.197 4.154 4.350 0.001 0.000 0.199 202 E C 0.823 177.217 176.600 -0.344 0.000 1.008 202 E CA 1.025 57.223 56.400 -0.336 0.000 0.843 202 E CB -0.191 29.184 29.700 -0.542 0.000 0.761 202 E HN 0.409 nan 8.360 nan 0.000 0.507 203 F N 0.514 120.514 119.950 0.084 0.000 2.749 203 F HA 0.314 4.841 4.527 0.001 0.000 0.300 203 F C 1.815 177.699 175.800 0.139 0.000 1.103 203 F CA -0.428 57.630 58.000 0.096 0.000 1.342 203 F CB -0.024 39.028 39.000 0.086 0.000 1.098 203 F HN -0.058 nan 8.300 nan 0.000 0.586 204 I N -0.438 120.291 120.570 0.264 0.000 2.099 204 I HA -0.359 3.811 4.170 0.001 0.000 0.239 204 I C 2.527 178.848 176.117 0.341 0.000 1.066 204 I CA 1.862 63.318 61.300 0.259 0.000 1.324 204 I CB -0.477 37.617 38.000 0.157 0.000 1.037 204 I HN 0.138 nan 8.210 nan 0.000 0.401 205 F N 1.996 122.010 119.950 0.108 0.000 2.113 205 F HA -0.133 4.394 4.527 0.001 0.000 0.297 205 F C -0.478 175.378 175.800 0.092 0.000 1.103 205 F CA 0.958 59.011 58.000 0.088 0.000 1.248 205 F CB -0.985 38.042 39.000 0.047 0.000 0.999 205 F HN 0.019 nan 8.300 nan 0.000 0.475 206 P HA -0.187 nan 4.420 nan 0.000 0.215 206 P C 1.569 178.889 177.300 0.034 0.000 1.153 206 P CA 1.345 64.431 63.100 -0.023 0.000 0.853 206 P CB -0.027 31.717 31.700 0.073 0.000 0.788 207 L N -1.548 119.781 121.223 0.176 0.000 2.217 207 L HA -0.054 4.287 4.340 0.001 0.000 0.211 207 L C 2.372 179.318 176.870 0.126 0.000 1.107 207 L CA 1.253 56.204 54.840 0.186 0.000 0.783 207 L CB -1.206 41.071 42.059 0.363 0.000 0.919 207 L HN -0.074 nan 8.230 nan 0.000 0.442 208 I N -0.776 119.970 120.570 0.294 0.000 2.163 208 I HA -0.358 3.813 4.170 0.001 0.000 0.243 208 I C 2.604 178.787 176.117 0.111 0.000 1.085 208 I CA 1.241 62.724 61.300 0.305 0.000 1.347 208 I CB -0.290 37.962 38.000 0.421 0.000 1.044 208 I HN 0.255 nan 8.210 nan 0.000 0.408 209 R N 0.734 121.263 120.500 0.049 0.000 2.091 209 R HA -0.193 4.148 4.340 0.001 0.000 0.238 209 R C 2.445 178.655 176.300 -0.150 0.000 1.136 209 R CA 1.610 57.668 56.100 -0.069 0.000 0.959 209 R CB -0.639 29.540 30.300 -0.203 0.000 0.856 209 R HN 0.399 nan 8.270 nan 0.000 0.437 210 A N 1.502 124.162 122.820 -0.266 0.000 1.883 210 A HA -0.171 4.150 4.320 0.001 0.000 0.217 210 A C 2.443 179.719 177.584 -0.513 0.000 1.186 210 A CA 1.877 53.598 52.037 -0.527 0.000 0.624 210 A CB -0.721 17.700 19.000 -0.966 0.000 0.822 210 A HN 0.424 nan 8.150 nan 0.000 0.444 211 A N -0.858 121.750 122.820 -0.352 0.000 1.902 211 A HA -0.018 4.302 4.320 0.001 0.000 0.217 211 A C 2.224 179.789 177.584 -0.033 0.000 1.181 211 A CA 1.882 53.836 52.037 -0.138 0.000 0.623 211 A CB -0.870 17.980 19.000 -0.248 0.000 0.818 211 A HN 0.430 nan 8.150 nan 0.000 0.443 212 V N -0.488 119.434 119.914 0.012 0.000 2.548 212 V HA -0.127 3.993 4.120 0.001 0.000 0.249 212 V C 2.947 179.103 176.094 0.103 0.000 1.055 212 V CA 1.558 63.906 62.300 0.079 0.000 1.065 212 V CB -0.800 31.060 31.823 0.062 0.000 0.681 212 V HN 0.612 nan 8.190 nan 0.000 0.462 213 A N -0.255 122.575 122.820 0.016 0.000 1.930 213 A HA -0.119 4.201 4.320 0.001 0.000 0.217 213 A C 2.359 180.002 177.584 0.098 0.000 1.175 213 A CA 1.826 53.897 52.037 0.057 0.000 0.627 213 A CB -0.494 18.469 19.000 -0.060 0.000 0.815 213 A HN 0.325 nan 8.150 nan 0.000 0.443 214 V N -0.797 119.088 119.914 -0.049 0.000 2.307 214 V HA 0.226 4.346 4.120 0.001 0.000 0.245 214 V C 1.354 177.333 176.094 -0.191 0.000 1.045 214 V CA 1.446 63.706 62.300 -0.066 0.000 1.024 214 V CB -1.301 30.476 31.823 -0.076 0.000 0.651 214 V HN 1.284 nan 8.190 nan 0.000 0.449 215 G N -0.551 108.052 108.800 -0.329 0.000 3.400 215 G HA2 0.110 4.071 3.960 0.001 0.000 0.679 215 G HA3 0.110 4.071 3.960 0.001 0.000 0.679 215 G C -0.778 173.910 174.900 -0.354 0.000 1.239 215 G CA -0.657 43.921 45.100 -0.870 0.000 1.049 215 G HN 1.006 nan 8.290 nan 0.000 0.539 216 C N 0.290 119.508 119.300 -0.137 0.000 3.285 216 C HA 0.884 5.344 4.460 0.001 0.000 0.320 216 C C 0.635 175.711 174.990 0.143 0.000 1.411 216 C CA -0.492 58.546 59.018 0.034 0.000 1.429 216 C CB 1.841 29.657 27.740 0.126 0.000 1.812 216 C HN 0.639 nan 8.230 nan 0.000 0.454 217 D N 0.206 120.646 120.400 0.066 0.000 2.367 217 D HA 0.387 5.027 4.640 0.001 0.000 0.207 217 D C 0.772 176.860 176.300 -0.353 0.000 1.034 217 D CA 1.342 55.354 54.000 0.020 0.000 0.861 217 D CB 0.966 41.806 40.800 0.066 0.000 0.943 217 D HN 1.060 nan 8.370 nan 0.000 0.515 218 G N 0.124 108.632 108.800 -0.487 0.000 2.356 218 G HA2 0.407 4.368 3.960 0.001 0.000 0.294 218 G HA3 0.407 4.368 3.960 0.001 0.000 0.294 218 G C -1.528 173.145 174.900 -0.378 0.000 1.423 218 G CA -0.437 44.055 45.100 -1.013 0.000 0.806 218 G HN 0.040 nan 8.290 nan 0.000 0.527 219 V N -2.141 117.601 119.914 -0.287 0.000 2.823 219 V HA 0.893 5.013 4.120 0.001 0.000 0.312 219 V C -1.132 174.972 176.094 0.017 0.000 1.072 219 V CA -1.224 61.102 62.300 0.043 0.000 0.937 219 V CB 1.814 33.772 31.823 0.224 0.000 1.013 219 V HN 1.229 nan 8.190 nan 0.000 0.430 220 F N 5.235 125.112 119.950 -0.122 0.000 2.426 220 F HA 0.869 5.397 4.527 0.001 0.000 0.348 220 F C -0.475 175.247 175.800 -0.131 0.000 1.124 220 F CA -1.031 56.883 58.000 -0.142 0.000 1.008 220 F CB 1.810 40.714 39.000 -0.160 0.000 1.139 220 F HN 0.822 nan 8.300 nan 0.000 0.452 221 M N 5.926 125.327 119.600 -0.331 0.000 2.238 221 M HA 0.343 4.824 4.480 0.001 0.000 0.278 221 M C -1.587 174.515 176.300 -0.331 0.000 1.040 221 M CA -0.253 54.924 55.300 -0.206 0.000 0.969 221 M CB 1.676 34.224 32.600 -0.086 0.000 1.694 221 M HN 0.650 nan 8.290 nan 0.000 0.472 222 E N 1.800 121.841 120.200 -0.265 0.000 2.343 222 E HA 0.479 4.830 4.350 0.001 0.000 0.269 222 E C -0.823 175.696 176.600 -0.134 0.000 1.047 222 E CA -0.252 56.012 56.400 -0.226 0.000 0.874 222 E CB 1.890 31.505 29.700 -0.142 0.000 1.033 222 E HN 0.557 nan 8.360 nan 0.000 0.409 223 T N 1.530 116.020 114.554 -0.106 0.000 2.923 223 T HA 0.244 4.595 4.350 0.001 0.000 0.311 223 T C -1.889 172.827 174.700 0.027 0.000 1.183 223 T CA -0.625 61.447 62.100 -0.047 0.000 1.020 223 T CB 1.150 69.973 68.868 -0.075 0.000 1.165 223 T HN 0.455 nan 8.240 nan 0.000 0.482 224 H N 3.253 122.291 119.070 -0.054 0.000 2.974 224 H HA 0.356 4.913 4.556 0.001 0.000 0.366 224 H C -2.485 172.827 175.328 -0.026 0.000 1.155 224 H CA -1.648 54.380 56.048 -0.033 0.000 1.186 224 H CB 2.786 32.530 29.762 -0.030 0.000 1.799 224 H HN 0.321 nan 8.280 nan 0.000 0.541 225 P HA -0.066 nan 4.420 nan 0.000 0.216 225 P C -0.682 176.712 177.300 0.156 0.000 1.150 225 P CA 1.370 64.487 63.100 0.028 0.000 0.837 225 P CB 0.430 32.094 31.700 -0.060 0.000 0.786 226 E N -1.959 118.486 120.200 0.407 0.000 2.914 226 E HA 0.168 4.519 4.350 0.001 0.000 0.246 226 E C -2.212 174.410 176.600 0.036 0.000 1.146 226 E CA -1.766 54.752 56.400 0.197 0.000 0.803 226 E CB 1.091 30.866 29.700 0.125 0.000 1.409 226 E HN 0.053 nan 8.360 nan 0.000 0.392 227 P HA -0.304 nan 4.420 nan 0.000 0.216 227 P C 1.264 178.439 177.300 -0.208 0.000 1.154 227 P CA 1.486 64.483 63.100 -0.172 0.000 0.865 227 P CB 0.181 31.845 31.700 -0.061 0.000 0.789 228 E N 0.248 120.378 120.200 -0.117 0.000 2.333 228 E HA -0.177 4.173 4.350 0.001 0.000 0.198 228 E C 1.246 177.775 176.600 -0.118 0.000 1.007 228 E CA 1.107 57.452 56.400 -0.093 0.000 0.845 228 E CB -0.563 29.107 29.700 -0.050 0.000 0.766 228 E HN 0.247 nan 8.360 nan 0.000 0.507 229 K N 0.458 120.758 120.400 -0.168 0.000 2.358 229 K HA 0.286 4.607 4.320 0.001 0.000 0.197 229 K C 0.309 176.754 176.600 -0.258 0.000 1.025 229 K CA 0.095 56.291 56.287 -0.151 0.000 1.104 229 K CB 0.847 33.311 32.500 -0.060 0.000 0.855 229 K HN 0.141 nan 8.250 nan 0.000 0.531 230 A N 1.013 123.562 122.820 -0.451 0.000 2.425 230 A HA 0.128 4.449 4.320 0.001 0.000 0.242 230 A C 0.905 178.362 177.584 -0.212 0.000 1.077 230 A CA -0.070 51.685 52.037 -0.471 0.000 0.781 230 A CB 0.180 18.882 19.000 -0.496 0.000 1.020 230 A HN 0.268 nan 8.150 nan 0.000 0.494 231 L N 1.026 122.139 121.223 -0.182 0.000 2.567 231 L HA 0.118 4.458 4.340 0.001 0.000 0.225 231 L C 0.625 177.496 176.870 0.003 0.000 1.119 231 L CA 0.737 55.471 54.840 -0.177 0.000 0.871 231 L CB -0.408 41.305 42.059 -0.576 0.000 1.036 231 L HN 0.796 nan 8.230 nan 0.000 0.459 232 S N -2.645 113.071 115.700 0.026 0.000 2.536 232 S HA 0.329 4.800 4.470 0.001 0.000 0.271 232 S C -0.462 174.168 174.600 0.050 0.000 1.134 232 S CA -0.823 57.426 58.200 0.081 0.000 0.897 232 S CB 2.047 65.336 63.200 0.149 0.000 1.094 232 S HN 0.156 nan 8.310 nan 0.000 0.473 233 D N 0.618 121.053 120.400 0.059 0.000 2.701 233 D HA -0.203 4.437 4.640 0.001 0.000 0.235 233 D C 1.277 177.577 176.300 -0.000 0.000 1.155 233 D CA 1.042 55.073 54.000 0.053 0.000 0.649 233 D CB -1.322 39.543 40.800 0.108 0.000 1.050 233 D HN 0.860 nan 8.370 nan 0.000 0.425 234 A N 0.187 122.992 122.820 -0.025 0.000 1.940 234 A HA -0.211 4.110 4.320 0.001 0.000 0.219 234 A C 2.251 179.808 177.584 -0.046 0.000 1.176 234 A CA 2.202 54.198 52.037 -0.068 0.000 0.631 234 A CB -0.373 18.579 19.000 -0.080 0.000 0.814 234 A HN 0.523 nan 8.150 nan 0.000 0.446 235 S N -1.031 114.659 115.700 -0.016 0.000 2.515 235 S HA -0.049 4.422 4.470 0.001 0.000 0.231 235 S C 1.319 175.916 174.600 -0.004 0.000 0.987 235 S CA 1.504 59.700 58.200 -0.005 0.000 0.936 235 S CB -0.635 62.575 63.200 0.016 0.000 0.766 235 S HN 0.793 nan 8.310 nan 0.000 0.528 236 T N -3.342 111.202 114.554 -0.016 0.000 3.058 236 T HA 0.331 4.682 4.350 0.001 0.000 0.278 236 T C 0.056 174.724 174.700 -0.053 0.000 0.974 236 T CA -0.485 61.598 62.100 -0.028 0.000 0.893 236 T CB 0.001 68.844 68.868 -0.042 0.000 1.138 236 T HN 0.086 nan 8.240 nan 0.000 0.529 237 Q N 1.641 121.412 119.800 -0.049 0.000 2.332 237 Q HA 0.477 4.818 4.340 0.001 0.000 0.263 237 Q C -0.487 175.495 176.000 -0.029 0.000 0.979 237 Q CA -0.658 55.119 55.803 -0.043 0.000 0.885 237 Q CB 0.497 29.224 28.738 -0.018 0.000 1.218 237 Q HN 0.240 nan 8.270 nan 0.000 0.405 238 L N 5.825 127.028 121.223 -0.035 0.000 2.380 238 L HA 0.330 4.671 4.340 0.001 0.000 0.273 238 L C -2.116 174.746 176.870 -0.013 0.000 1.138 238 L CA -2.083 52.738 54.840 -0.032 0.000 0.832 238 L CB 0.421 42.448 42.059 -0.054 0.000 1.124 238 L HN 0.522 nan 8.230 nan 0.000 0.454 239 P HA -0.006 nan 4.420 nan 0.000 0.265 239 P C 1.237 178.530 177.300 -0.011 0.000 1.193 239 P CA 0.016 63.117 63.100 0.003 0.000 0.765 239 P CB 0.541 32.238 31.700 -0.004 0.000 0.823 240 L N 2.877 124.098 121.223 -0.004 0.000 2.081 240 L HA -0.250 4.090 4.340 0.001 0.000 0.212 240 L C 2.058 178.912 176.870 -0.026 0.000 1.080 240 L CA 2.506 57.332 54.840 -0.023 0.000 0.754 240 L CB -0.567 41.474 42.059 -0.030 0.000 0.893 240 L HN 0.446 nan 8.230 nan 0.000 0.433 241 S N -1.647 114.041 115.700 -0.020 0.000 2.474 241 S HA -0.210 4.261 4.470 0.001 0.000 0.235 241 S C 1.613 176.198 174.600 -0.025 0.000 0.997 241 S CA 0.724 58.913 58.200 -0.019 0.000 0.949 241 S CB -0.179 63.013 63.200 -0.013 0.000 0.766 241 S HN 0.573 nan 8.310 nan 0.000 0.517 242 Q N -0.179 119.597 119.800 -0.040 0.000 2.424 242 Q HA 0.285 4.626 4.340 0.001 0.000 0.204 242 Q C 1.789 177.732 176.000 -0.094 0.000 0.933 242 Q CA 0.114 55.874 55.803 -0.071 0.000 0.929 242 Q CB -0.156 28.527 28.738 -0.091 0.000 1.037 242 Q HN 0.462 nan 8.270 nan 0.000 0.511 243 L N 1.478 122.665 121.223 -0.060 0.000 2.017 243 L HA -0.220 4.120 4.340 0.001 0.000 0.208 243 L C 2.230 179.088 176.870 -0.020 0.000 1.073 243 L CA 1.947 56.757 54.840 -0.050 0.000 0.745 243 L CB -0.334 41.715 42.059 -0.018 0.000 0.894 243 L HN 0.214 nan 8.230 nan 0.000 0.432 244 E N -0.972 119.249 120.200 0.035 0.000 2.058 244 E HA -0.221 4.130 4.350 0.001 0.000 0.194 244 E C 2.080 178.727 176.600 0.079 0.000 0.997 244 E CA 1.281 57.764 56.400 0.138 0.000 0.801 244 E CB -0.518 29.279 29.700 0.162 0.000 0.746 244 E HN 0.603 nan 8.360 nan 0.000 0.450 245 G N 1.114 109.917 108.800 0.004 0.000 2.418 245 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 245 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 245 G C 1.608 176.437 174.900 -0.119 0.000 1.158 245 G CA 0.889 45.974 45.100 -0.025 0.000 0.771 245 G HN 0.273 nan 8.290 nan 0.000 0.545 246 I N 0.343 120.755 120.570 -0.264 0.000 2.315 246 I HA -0.084 4.086 4.170 0.001 0.000 0.248 246 I C 2.620 178.638 176.117 -0.165 0.000 1.117 246 I CA 0.620 61.673 61.300 -0.411 0.000 1.404 246 I CB -0.146 37.532 38.000 -0.536 0.000 1.071 246 I HN 0.154 nan 8.210 nan 0.000 0.419 247 I N 0.647 121.119 120.570 -0.163 0.000 2.179 247 I HA -0.292 3.879 4.170 0.001 0.000 0.242 247 I C 2.622 178.533 176.117 -0.343 0.000 1.088 247 I CA 1.394 62.539 61.300 -0.259 0.000 1.357 247 I CB -0.305 37.467 38.000 -0.381 0.000 1.051 247 I HN 0.210 nan 8.210 nan 0.000 0.409 248 E N 1.541 121.586 120.200 -0.258 0.000 2.085 248 E HA -0.222 4.129 4.350 0.001 0.000 0.194 248 E C 2.071 178.661 176.600 -0.016 0.000 0.994 248 E CA 1.755 58.104 56.400 -0.084 0.000 0.801 248 E CB -0.196 29.595 29.700 0.152 0.000 0.743 248 E HN 0.418 nan 8.360 nan 0.000 0.453 249 A N 0.765 123.611 122.820 0.043 0.000 1.883 249 A HA -0.167 4.154 4.320 0.001 0.000 0.217 249 A C 2.415 180.044 177.584 0.075 0.000 1.186 249 A CA 1.653 53.771 52.037 0.134 0.000 0.624 249 A CB -0.868 18.374 19.000 0.403 0.000 0.822 249 A HN 0.379 nan 8.150 nan 0.000 0.444 250 I N -0.290 120.308 120.570 0.047 0.000 2.145 250 I HA -0.335 3.836 4.170 0.001 0.000 0.244 250 I C 2.436 178.455 176.117 -0.163 0.000 1.075 250 I CA 1.621 62.898 61.300 -0.037 0.000 1.332 250 I CB -0.352 37.616 38.000 -0.054 0.000 1.033 250 I HN 0.333 nan 8.210 nan 0.000 0.410 251 L N -0.069 121.043 121.223 -0.185 0.000 2.093 251 L HA -0.190 4.150 4.340 0.001 0.000 0.208 251 L C 2.467 179.267 176.870 -0.116 0.000 1.085 251 L CA 1.357 56.077 54.840 -0.201 0.000 0.755 251 L CB -0.611 41.355 42.059 -0.154 0.000 0.904 251 L HN 0.261 nan 8.230 nan 0.000 0.435 252 E N 0.475 120.641 120.200 -0.057 0.000 2.047 252 E HA -0.201 4.150 4.350 0.001 0.000 0.191 252 E C 2.271 178.845 176.600 -0.042 0.000 0.987 252 E CA 1.232 57.614 56.400 -0.029 0.000 0.799 252 E CB -0.108 29.595 29.700 0.005 0.000 0.752 252 E HN 0.453 nan 8.360 nan 0.000 0.449 253 I N 0.831 121.377 120.570 -0.040 0.000 2.226 253 I HA -0.259 3.911 4.170 0.001 0.000 0.245 253 I C 2.727 178.814 176.117 -0.050 0.000 1.100 253 I CA 0.984 62.262 61.300 -0.037 0.000 1.374 253 I CB -0.232 37.753 38.000 -0.025 0.000 1.057 253 I HN 0.028 nan 8.210 nan 0.000 0.413 254 R N 1.008 121.455 120.500 -0.088 0.000 2.081 254 R HA -0.222 4.119 4.340 0.001 0.000 0.235 254 R C 2.356 178.568 176.300 -0.147 0.000 1.131 254 R CA 1.537 57.577 56.100 -0.100 0.000 0.960 254 R CB -0.229 29.929 30.300 -0.237 0.000 0.856 254 R HN 0.256 nan 8.270 nan 0.000 0.436 255 E N 0.299 120.423 120.200 -0.126 0.000 2.085 255 E HA -0.156 4.194 4.350 0.001 0.000 0.194 255 E C 1.843 178.364 176.600 -0.132 0.000 0.994 255 E CA 1.673 58.003 56.400 -0.116 0.000 0.801 255 E CB 0.019 29.675 29.700 -0.074 0.000 0.743 255 E HN 0.275 nan 8.360 nan 0.000 0.453 256 V N 0.891 120.747 119.914 -0.098 0.000 2.346 256 V HA -0.132 3.989 4.120 0.001 0.000 0.244 256 V C 2.528 178.571 176.094 -0.085 0.000 1.037 256 V CA 1.627 63.884 62.300 -0.072 0.000 1.029 256 V CB -0.765 31.048 31.823 -0.018 0.000 0.663 256 V HN 0.327 nan 8.190 nan 0.000 0.454 257 A N 0.782 123.552 122.820 -0.083 0.000 2.015 257 A HA -0.153 4.168 4.320 0.001 0.000 0.219 257 A C 2.463 179.788 177.584 -0.431 0.000 1.163 257 A CA 1.760 53.773 52.037 -0.040 0.000 0.646 257 A CB -0.652 18.388 19.000 0.066 0.000 0.806 257 A HN 0.674 nan 8.150 nan 0.000 0.448 258 S N 0.310 115.538 115.700 -0.786 0.000 2.442 258 S HA -0.223 4.248 4.470 0.001 0.000 0.236 258 S C 1.799 175.932 174.600 -0.779 0.000 1.007 258 S CA 1.493 58.850 58.200 -1.406 0.000 0.965 258 S CB -0.420 62.313 63.200 -0.779 0.000 0.773 258 S HN 0.672 nan 8.310 nan 0.000 0.504 259 K N 0.582 120.626 120.400 -0.593 0.000 2.211 259 K HA -0.153 4.167 4.320 0.001 0.000 0.204 259 K C 0.930 177.129 176.600 -0.669 0.000 1.047 259 K CA 1.531 57.422 56.287 -0.660 0.000 0.935 259 K CB -0.274 31.690 32.500 -0.893 0.000 0.728 259 K HN 0.649 nan 8.250 nan 0.000 0.452 260 Y N -0.915 119.285 120.300 -0.167 0.000 2.458 260 Y HA 0.133 4.683 4.550 0.001 0.000 0.256 260 Y C -0.242 175.715 175.900 0.096 0.000 1.159 260 Y CA -1.096 56.983 58.100 -0.035 0.000 1.261 260 Y CB 0.303 38.751 38.460 -0.021 0.000 1.119 260 Y HN -0.133 nan 8.280 nan 0.000 0.524 261 Y N 2.420 122.763 120.300 0.071 0.000 2.721 261 Y HA 0.050 4.601 4.550 0.001 0.000 0.329 261 Y C 0.621 176.539 175.900 0.031 0.000 1.211 261 Y CA -0.914 57.215 58.100 0.047 0.000 1.512 261 Y CB -0.227 38.249 38.460 0.026 0.000 1.249 261 Y HN 0.142 nan 8.280 nan 0.000 0.549 262 E N 0.686 120.993 120.200 0.178 0.000 2.373 262 E HA 0.195 4.546 4.350 0.001 0.000 0.263 262 E C -0.155 176.484 176.600 0.064 0.000 1.073 262 E CA -0.234 56.223 56.400 0.095 0.000 0.894 262 E CB 0.396 30.131 29.700 0.059 0.000 1.008 262 E HN 0.425 nan 8.360 nan 0.000 0.420 263 T N 3.534 118.112 114.554 0.040 0.000 2.834 263 T HA 0.215 4.566 4.350 0.001 0.000 0.298 263 T C 0.794 175.489 174.700 -0.007 0.000 0.966 263 T CA -0.158 61.954 62.100 0.020 0.000 1.141 263 T CB -0.187 68.690 68.868 0.015 0.000 0.905 263 T HN 0.480 nan 8.240 nan 0.000 0.535 264 I N 0.000 120.557 120.570 -0.022 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 264 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494