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 1gzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC KPMSNFRFGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLVFTV KEAAAQQQES ATTQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKNXXXD DE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N 0.581 119.265 118.700 -0.027 0.000 2.309 2 N HA 0.058 4.801 4.740 0.005 0.000 0.182 2 N C 0.922 176.373 175.510 -0.099 0.000 1.018 2 N CA 1.139 54.150 53.050 -0.065 0.000 0.876 2 N CB 0.755 39.210 38.487 -0.053 0.000 0.972 2 N HN 0.832 nan 8.380 nan 0.000 0.434 3 G N -1.247 107.499 108.800 -0.091 0.000 3.140 3 G HA2 0.533 4.496 3.960 0.005 0.000 0.271 3 G HA3 0.533 4.496 3.960 0.005 0.000 0.271 3 G C -1.250 173.470 174.900 -0.299 0.000 1.370 3 G CA -0.233 44.710 45.100 -0.262 0.000 1.014 3 G HN -0.046 nan 8.290 nan 0.000 0.541 4 T N 0.735 115.025 114.554 -0.439 0.000 2.930 4 T HA 0.384 4.737 4.350 0.005 0.000 0.313 4 T C -0.519 174.067 174.700 -0.190 0.000 1.019 4 T CA -0.363 61.631 62.100 -0.177 0.000 1.004 4 T CB 1.507 70.395 68.868 0.033 0.000 0.987 4 T HN 0.496 nan 8.240 nan 0.000 0.456 5 E N 1.965 122.079 120.200 -0.143 0.000 2.343 5 E HA 0.617 4.970 4.350 0.005 0.000 0.269 5 E C 0.127 176.562 176.600 -0.275 0.000 1.047 5 E CA -0.423 55.926 56.400 -0.084 0.000 0.874 5 E CB 0.843 30.594 29.700 0.086 0.000 1.033 5 E HN 0.752 nan 8.360 nan 0.000 0.409 6 G N 2.296 110.620 108.800 -0.794 0.000 2.733 6 G HA2 0.303 4.266 3.960 0.005 0.000 0.288 6 G HA3 0.303 4.266 3.960 0.005 0.000 0.288 6 G C -2.024 172.443 174.900 -0.722 0.000 1.373 6 G CA -1.009 43.330 45.100 -1.269 0.000 0.895 6 G HN 0.424 nan 8.290 nan 0.000 0.479 7 P HA -0.117 nan 4.420 nan 0.000 0.217 7 P C 0.466 177.648 177.300 -0.197 0.000 1.151 7 P CA 1.591 64.583 63.100 -0.181 0.000 0.849 7 P CB 0.175 31.839 31.700 -0.060 0.000 0.787 8 N N -1.481 117.109 118.700 -0.184 0.000 2.466 8 N HA 0.163 4.906 4.740 0.005 0.000 0.272 8 N C -0.430 175.247 175.510 0.278 0.000 1.455 8 N CA -0.863 52.184 53.050 -0.006 0.000 0.875 8 N CB -0.565 37.944 38.487 0.037 0.000 1.372 8 N HN 0.164 nan 8.380 nan 0.000 0.492 9 F N -2.671 117.393 119.950 0.190 0.000 2.741 9 F HA 0.665 5.195 4.527 0.005 0.000 0.313 9 F C -2.115 173.786 175.800 0.168 0.000 1.153 9 F CA -1.784 56.321 58.000 0.174 0.000 0.931 9 F CB 1.051 40.137 39.000 0.143 0.000 1.335 9 F HN -0.131 nan 8.300 nan 0.000 0.460 10 Y N 2.000 122.526 120.300 0.376 0.000 2.422 10 Y HA 0.617 5.170 4.550 0.005 0.000 0.344 10 Y C -1.712 174.298 175.900 0.182 0.000 1.097 10 Y CA -1.037 57.209 58.100 0.243 0.000 1.307 10 Y CB 1.223 39.745 38.460 0.103 0.000 1.102 10 Y HN 0.695 nan 8.280 nan 0.000 0.520 11 V N 8.107 128.056 119.914 0.058 0.000 2.508 11 V HA 0.237 4.359 4.120 0.005 0.000 0.281 11 V C -1.843 174.250 176.094 -0.002 0.000 1.041 11 V CA -1.344 60.989 62.300 0.055 0.000 1.016 11 V CB 1.090 32.967 31.823 0.090 0.000 0.984 11 V HN 0.605 nan 8.190 nan 0.000 0.478 12 P HA 0.237 nan 4.420 nan 0.000 0.220 12 P C -0.865 176.596 177.300 0.267 0.000 1.806 12 P CA 0.136 63.368 63.100 0.219 0.000 0.976 12 P CB -0.344 31.621 31.700 0.442 0.000 1.952 13 F N 0.278 120.230 119.950 0.004 0.000 2.615 13 F HA 0.326 4.856 4.527 0.005 0.000 0.312 13 F C -0.200 175.602 175.800 0.004 0.000 1.119 13 F CA -0.753 57.276 58.000 0.050 0.000 0.979 13 F CB 2.040 41.142 39.000 0.169 0.000 1.266 13 F HN -0.190 nan 8.300 nan 0.000 0.444 14 S N 3.107 118.559 115.700 -0.413 0.000 2.562 14 S HA 0.100 4.573 4.470 0.005 0.000 0.281 14 S C 0.335 174.835 174.600 -0.167 0.000 1.333 14 S CA -0.086 57.951 58.200 -0.272 0.000 1.052 14 S CB 0.331 63.345 63.200 -0.311 0.000 0.884 14 S HN 0.705 nan 8.310 nan 0.000 0.506 15 N N 2.299 120.956 118.700 -0.072 0.000 2.320 15 N HA 0.125 4.868 4.740 0.005 0.000 0.237 15 N C 1.283 176.765 175.510 -0.048 0.000 1.129 15 N CA -0.169 52.862 53.050 -0.033 0.000 0.854 15 N CB 0.019 38.500 38.487 -0.010 0.000 1.083 15 N HN 0.808 nan 8.380 nan 0.000 0.504 16 K N -1.685 118.671 120.400 -0.072 0.000 2.283 16 K HA -0.056 4.267 4.320 0.005 0.000 0.202 16 K C 0.982 177.557 176.600 -0.042 0.000 1.048 16 K CA 1.569 57.822 56.287 -0.056 0.000 0.948 16 K CB -0.222 32.237 32.500 -0.068 0.000 0.742 16 K HN 0.134 nan 8.250 nan 0.000 0.458 17 T N -3.379 111.152 114.554 -0.038 0.000 3.122 17 T HA 0.274 4.627 4.350 0.005 0.000 0.250 17 T C 1.336 176.018 174.700 -0.030 0.000 1.067 17 T CA 0.065 62.154 62.100 -0.019 0.000 0.966 17 T CB 0.246 69.122 68.868 0.012 0.000 1.002 17 T HN 0.430 nan 8.240 nan 0.000 0.542 18 G N 0.846 109.620 108.800 -0.043 0.000 2.180 18 G HA2 -0.325 3.638 3.960 0.005 0.000 0.263 18 G HA3 -0.325 3.638 3.960 0.005 0.000 0.263 18 G C 0.911 175.740 174.900 -0.117 0.000 0.989 18 G CA 0.567 45.630 45.100 -0.061 0.000 0.692 18 G HN 0.796 nan 8.290 nan 0.000 0.526 19 V N -0.065 119.753 119.914 -0.161 0.000 2.591 19 V HA 0.165 4.288 4.120 0.005 0.000 0.249 19 V C 1.854 177.513 176.094 -0.724 0.000 1.053 19 V CA 1.281 63.374 62.300 -0.346 0.000 1.068 19 V CB 0.042 31.690 31.823 -0.292 0.000 0.689 19 V HN 0.426 nan 8.190 nan 0.000 0.462 20 V N 3.463 123.025 119.914 -0.587 0.000 2.720 20 V HA 0.131 4.254 4.120 0.005 0.000 0.307 20 V C 0.558 176.464 176.094 -0.314 0.000 1.071 20 V CA 0.680 62.652 62.300 -0.546 0.000 1.199 20 V CB -0.105 31.686 31.823 -0.053 0.000 0.900 20 V HN 0.499 nan 8.190 nan 0.000 0.494 21 R N 2.172 122.567 120.500 -0.174 0.000 2.855 21 R HA 0.476 4.819 4.340 0.005 0.000 0.266 21 R C -0.409 175.729 176.300 -0.271 0.000 1.034 21 R CA -0.768 55.249 56.100 -0.139 0.000 0.944 21 R CB 1.862 32.096 30.300 -0.111 0.000 1.219 21 R HN 0.679 nan 8.270 nan 0.000 0.474 22 S N 2.194 117.679 115.700 -0.359 0.000 2.531 22 S HA 0.156 4.629 4.470 0.005 0.000 0.279 22 S C -1.419 172.915 174.600 -0.443 0.000 1.305 22 S CA -1.200 56.573 58.200 -0.712 0.000 1.058 22 S CB 0.577 63.651 63.200 -0.209 0.000 0.899 22 S HN 0.307 nan 8.310 nan 0.000 0.493 23 P HA -0.008 nan 4.420 nan 0.000 0.236 23 P C 0.287 177.500 177.300 -0.145 0.000 1.172 23 P CA 0.781 63.687 63.100 -0.323 0.000 0.759 23 P CB -0.133 31.358 31.700 -0.349 0.000 0.843 24 F N 0.312 120.363 119.950 0.169 0.000 2.717 24 F HA 0.138 4.668 4.527 0.005 0.000 0.297 24 F C 2.319 178.275 175.800 0.261 0.000 1.113 24 F CA 0.167 58.341 58.000 0.290 0.000 1.319 24 F CB -0.169 38.962 39.000 0.218 0.000 1.097 24 F HN 0.019 nan 8.300 nan 0.000 0.595 25 E N 0.093 120.403 120.200 0.183 0.000 2.290 25 E HA 0.503 4.856 4.350 0.005 0.000 0.199 25 E C 0.598 176.959 176.600 -0.399 0.000 0.912 25 E CA 0.455 56.864 56.400 0.015 0.000 0.924 25 E CB 0.384 30.095 29.700 0.019 0.000 0.901 25 E HN 0.039 nan 8.360 nan 0.000 0.487 26 A N 1.053 123.448 122.820 -0.708 0.000 2.594 26 A HA 0.573 4.896 4.320 0.005 0.000 0.291 26 A C -2.873 174.073 177.584 -1.064 0.000 1.105 26 A CA -1.833 49.590 52.037 -1.024 0.000 0.694 26 A CB 1.184 19.920 19.000 -0.440 0.000 1.291 26 A HN -0.095 nan 8.150 nan 0.000 0.410 27 P HA 0.060 nan 4.420 nan 0.000 0.267 27 P C -0.332 176.597 177.300 -0.617 0.000 1.201 27 P CA 0.416 63.132 63.100 -0.641 0.000 0.775 27 P CB 0.400 31.740 31.700 -0.599 0.000 0.854 28 Q N 1.373 120.663 119.800 -0.850 0.000 2.201 28 Q HA 0.096 4.438 4.340 0.005 0.000 0.236 28 Q C 0.531 176.045 176.000 -0.810 0.000 0.857 28 Q CA -0.089 55.236 55.803 -0.796 0.000 1.025 28 Q CB -0.048 28.363 28.738 -0.545 0.000 1.124 28 Q HN 0.537 nan 8.270 nan 0.000 0.473 29 Y N -0.155 119.834 120.300 -0.519 0.000 2.465 29 Y HA -0.255 4.298 4.550 0.005 0.000 0.289 29 Y C 1.905 177.690 175.900 -0.191 0.000 1.150 29 Y CA 0.859 58.765 58.100 -0.324 0.000 1.293 29 Y CB -0.943 37.367 38.460 -0.251 0.000 0.977 29 Y HN 0.377 nan 8.280 nan 0.000 0.556 30 Y N -2.889 117.363 120.300 -0.081 0.000 2.516 30 Y HA 0.069 4.622 4.550 0.005 0.000 0.291 30 Y C 1.708 177.358 175.900 -0.416 0.000 1.131 30 Y CA 0.309 58.293 58.100 -0.193 0.000 1.281 30 Y CB -1.112 37.214 38.460 -0.223 0.000 1.013 30 Y HN 0.049 nan 8.280 nan 0.000 0.554 31 L N 0.228 120.976 121.223 -0.792 0.000 2.109 31 L HA 0.202 4.545 4.340 0.005 0.000 0.207 31 L C 1.230 177.924 176.870 -0.293 0.000 1.086 31 L CA 0.760 55.207 54.840 -0.654 0.000 0.760 31 L CB -0.285 41.457 42.059 -0.528 0.000 0.910 31 L HN 0.434 nan 8.230 nan 0.000 0.437 32 A N -1.625 121.115 122.820 -0.133 0.000 2.557 32 A HA 0.489 4.811 4.320 0.005 0.000 0.292 32 A C -1.202 176.355 177.584 -0.045 0.000 1.139 32 A CA -0.757 51.189 52.037 -0.152 0.000 0.665 32 A CB 0.785 19.567 19.000 -0.363 0.000 1.285 32 A HN -0.104 nan 8.150 nan 0.000 0.433 33 E N 0.387 120.453 120.200 -0.224 0.000 2.373 33 E HA 0.237 4.590 4.350 0.005 0.000 0.267 33 E C -1.850 174.670 176.600 -0.134 0.000 1.032 33 E CA -1.763 54.518 56.400 -0.199 0.000 0.889 33 E CB 0.389 29.879 29.700 -0.350 0.000 0.984 33 E HN 0.229 nan 8.360 nan 0.000 0.425 34 P HA -0.144 nan 4.420 nan 0.000 0.221 34 P C 1.259 178.621 177.300 0.104 0.000 1.145 34 P CA 1.143 64.283 63.100 0.066 0.000 0.795 34 P CB -0.052 31.435 31.700 -0.354 0.000 0.775 35 W N -0.209 121.104 121.300 0.021 0.000 2.519 35 W HA -0.029 4.634 4.660 0.005 0.000 0.266 35 W C 1.156 177.662 176.519 -0.022 0.000 1.253 35 W CA 0.478 57.816 57.345 -0.012 0.000 1.274 35 W CB -1.301 28.137 29.460 -0.037 0.000 1.114 35 W HN 0.078 nan 8.180 nan 0.000 0.596 36 Q N 0.124 119.462 119.800 -0.769 0.000 2.172 36 Q HA -0.098 4.245 4.340 0.005 0.000 0.200 36 Q C 1.997 177.692 176.000 -0.509 0.000 0.964 36 Q CA 1.543 56.822 55.803 -0.873 0.000 0.855 36 Q CB -0.488 27.562 28.738 -1.147 0.000 0.918 36 Q HN 0.238 nan 8.270 nan 0.000 0.444 37 F N -0.124 119.684 119.950 -0.237 0.000 2.325 37 F HA -0.095 4.435 4.527 0.005 0.000 0.299 37 F C 2.362 178.118 175.800 -0.073 0.000 1.090 37 F CA 0.751 58.673 58.000 -0.130 0.000 1.392 37 F CB 0.084 39.093 39.000 0.016 0.000 1.053 37 F HN -0.070 nan 8.300 nan 0.000 0.521 38 S N -0.362 115.414 115.700 0.126 0.000 2.406 38 S HA -0.159 4.314 4.470 0.005 0.000 0.228 38 S C 1.954 176.598 174.600 0.074 0.000 1.020 38 S CA 0.844 59.104 58.200 0.099 0.000 0.965 38 S CB -0.234 63.034 63.200 0.115 0.000 0.798 38 S HN 0.211 nan 8.310 nan 0.000 0.488 39 M N 1.554 121.183 119.600 0.048 0.000 2.086 39 M HA 0.052 4.535 4.480 0.005 0.000 0.261 39 M C 1.740 178.044 176.300 0.006 0.000 1.067 39 M CA 1.388 56.712 55.300 0.041 0.000 1.116 39 M CB -0.638 31.967 32.600 0.009 0.000 1.348 39 M HN 0.235 nan 8.290 nan 0.000 0.407 40 L N -1.099 120.048 121.223 -0.126 0.000 2.012 40 L HA -0.225 4.118 4.340 0.005 0.000 0.210 40 L C 2.551 179.505 176.870 0.141 0.000 1.073 40 L CA 1.365 56.121 54.840 -0.140 0.000 0.748 40 L CB -1.270 40.537 42.059 -0.419 0.000 0.891 40 L HN 0.360 nan 8.230 nan 0.000 0.431 41 A N 0.263 123.152 122.820 0.116 0.000 1.873 41 A HA -0.259 4.064 4.320 0.005 0.000 0.218 41 A C 2.556 180.252 177.584 0.187 0.000 1.193 41 A CA 2.178 54.308 52.037 0.154 0.000 0.629 41 A CB -0.906 18.152 19.000 0.096 0.000 0.826 41 A HN 0.432 nan 8.150 nan 0.000 0.447 42 A N -1.638 121.271 122.820 0.148 0.000 1.908 42 A HA -0.161 4.162 4.320 0.005 0.000 0.218 42 A C 2.164 179.895 177.584 0.245 0.000 1.181 42 A CA 1.901 54.032 52.037 0.157 0.000 0.627 42 A CB -0.905 18.162 19.000 0.111 0.000 0.818 42 A HN 0.786 nan 8.150 nan 0.000 0.445 43 Y N -0.060 120.301 120.300 0.101 0.000 2.097 43 Y HA -0.259 4.294 4.550 0.005 0.000 0.282 43 Y C 2.364 178.319 175.900 0.091 0.000 1.152 43 Y CA 2.319 60.474 58.100 0.091 0.000 1.136 43 Y CB -0.305 38.196 38.460 0.068 0.000 0.975 43 Y HN 0.232 nan 8.280 nan 0.000 0.498 44 M N -0.834 118.844 119.600 0.130 0.000 2.149 44 M HA -0.219 4.264 4.480 0.005 0.000 0.261 44 M C 2.222 178.515 176.300 -0.011 0.000 1.064 44 M CA 1.367 56.642 55.300 -0.042 0.000 1.102 44 M CB -1.826 30.836 32.600 0.104 0.000 1.369 44 M HN 0.453 nan 8.290 nan 0.000 0.408 45 F N 0.872 120.814 119.950 -0.013 0.000 2.126 45 F HA -0.219 4.310 4.527 0.005 0.000 0.299 45 F C 2.101 177.889 175.800 -0.020 0.000 1.096 45 F CA 1.501 59.506 58.000 0.008 0.000 1.255 45 F CB -0.182 38.838 39.000 0.033 0.000 0.997 45 F HN 0.010 nan 8.300 nan 0.000 0.479 46 L N -0.335 120.927 121.223 0.065 0.000 2.046 46 L HA -0.247 4.096 4.340 0.005 0.000 0.208 46 L C 2.429 179.211 176.870 -0.148 0.000 1.077 46 L CA 1.091 55.912 54.840 -0.031 0.000 0.747 46 L CB -0.684 41.374 42.059 -0.001 0.000 0.896 46 L HN 0.235 nan 8.230 nan 0.000 0.432 47 L N -0.506 120.571 121.223 -0.244 0.000 2.083 47 L HA -0.245 4.098 4.340 0.005 0.000 0.209 47 L C 2.446 179.269 176.870 -0.078 0.000 1.083 47 L CA 1.365 56.075 54.840 -0.216 0.000 0.752 47 L CB -0.370 41.445 42.059 -0.407 0.000 0.899 47 L HN 0.256 nan 8.230 nan 0.000 0.433 48 I N -0.955 119.547 120.570 -0.113 0.000 2.202 48 I HA -0.265 3.908 4.170 0.005 0.000 0.242 48 I C 2.411 178.444 176.117 -0.140 0.000 1.091 48 I CA 0.970 62.192 61.300 -0.130 0.000 1.368 48 I CB -0.188 37.698 38.000 -0.191 0.000 1.058 48 I HN 0.252 nan 8.210 nan 0.000 0.410 49 M N -0.063 119.394 119.600 -0.239 0.000 2.374 49 M HA -0.083 4.399 4.480 0.005 0.000 0.264 49 M C 2.198 178.484 176.300 -0.023 0.000 1.067 49 M CA 1.532 56.748 55.300 -0.140 0.000 1.103 49 M CB -0.944 31.503 32.600 -0.255 0.000 1.402 49 M HN 0.281 nan 8.290 nan 0.000 0.444 50 L N -1.235 119.965 121.223 -0.038 0.000 2.200 50 L HA 0.077 4.420 4.340 0.005 0.000 0.200 50 L C 2.453 179.324 176.870 0.002 0.000 1.072 50 L CA 0.777 55.610 54.840 -0.012 0.000 0.787 50 L CB -0.777 41.270 42.059 -0.019 0.000 0.957 50 L HN 0.311 nan 8.230 nan 0.000 0.459 51 G N -0.142 108.659 108.800 0.001 0.000 2.418 51 G HA2 -0.346 3.617 3.960 0.005 0.000 0.217 51 G HA3 -0.346 3.617 3.960 0.005 0.000 0.217 51 G C 1.434 176.356 174.900 0.037 0.000 1.158 51 G CA 0.741 45.844 45.100 0.005 0.000 0.771 51 G HN 0.303 nan 8.290 nan 0.000 0.545 52 F N 3.466 123.340 119.950 -0.125 0.000 2.046 52 F HA -0.054 4.476 4.527 0.005 0.000 0.297 52 F C 0.241 176.095 175.800 0.089 0.000 1.123 52 F CA 1.515 59.485 58.000 -0.050 0.000 1.199 52 F CB -1.203 37.781 39.000 -0.027 0.000 0.972 52 F HN 0.143 nan 8.300 nan 0.000 0.474 53 P HA -0.148 nan 4.420 nan 0.000 0.217 53 P C 2.090 179.322 177.300 -0.113 0.000 1.151 53 P CA 2.476 65.317 63.100 -0.431 0.000 0.828 53 P CB -0.602 30.919 31.700 -0.298 0.000 0.788 54 I N -3.149 117.402 120.570 -0.031 0.000 2.394 54 I HA -0.103 4.070 4.170 0.005 0.000 0.251 54 I C 1.952 178.111 176.117 0.071 0.000 1.136 54 I CA 1.383 62.703 61.300 0.033 0.000 1.425 54 I CB -0.942 37.084 38.000 0.043 0.000 1.079 54 I HN -0.195 nan 8.210 nan 0.000 0.425 55 N N 1.257 120.000 118.700 0.072 0.000 2.148 55 N HA -0.124 4.619 4.740 0.005 0.000 0.186 55 N C 1.865 177.454 175.510 0.131 0.000 1.031 55 N CA 1.479 54.587 53.050 0.097 0.000 0.848 55 N CB -0.474 38.070 38.487 0.096 0.000 1.005 55 N HN 0.390 nan 8.380 nan 0.000 0.427 56 F N 2.853 122.817 119.950 0.024 0.000 2.091 56 F HA -0.159 4.371 4.527 0.005 0.000 0.299 56 F C 2.304 178.152 175.800 0.081 0.000 1.103 56 F CA 1.055 59.082 58.000 0.044 0.000 1.228 56 F CB -0.465 38.484 39.000 -0.085 0.000 0.984 56 F HN -0.029 nan 8.300 nan 0.000 0.477 57 L N 0.003 121.283 121.223 0.096 0.000 2.013 57 L HA -0.253 4.090 4.340 0.005 0.000 0.212 57 L C 2.169 179.115 176.870 0.127 0.000 1.073 57 L CA 2.609 57.492 54.840 0.071 0.000 0.753 57 L CB -1.378 40.727 42.059 0.076 0.000 0.890 57 L HN 0.260 nan 8.230 nan 0.000 0.432 58 T N 0.894 115.558 114.554 0.184 0.000 2.652 58 T HA -0.229 4.123 4.350 0.005 0.000 0.267 58 T C 1.841 176.662 174.700 0.202 0.000 1.039 58 T CA 1.785 64.077 62.100 0.320 0.000 1.153 58 T CB -0.484 68.491 68.868 0.178 0.000 0.863 58 T HN 0.333 nan 8.240 nan 0.000 0.428 59 L N 0.512 121.759 121.223 0.041 0.000 1.989 59 L HA -0.101 4.242 4.340 0.005 0.000 0.211 59 L C 2.111 178.922 176.870 -0.098 0.000 1.071 59 L CA 1.852 56.668 54.840 -0.040 0.000 0.749 59 L CB -1.406 40.599 42.059 -0.091 0.000 0.890 59 L HN 0.330 nan 8.230 nan 0.000 0.431 60 Y N -0.149 119.920 120.300 -0.385 0.000 2.070 60 Y HA -0.263 4.290 4.550 0.005 0.000 0.280 60 Y C 2.467 178.310 175.900 -0.096 0.000 1.148 60 Y CA 2.637 60.534 58.100 -0.339 0.000 1.125 60 Y CB -0.682 37.478 38.460 -0.499 0.000 0.975 60 Y HN 0.028 nan 8.280 nan 0.000 0.492 61 V N -0.325 119.698 119.914 0.182 0.000 2.453 61 V HA -0.375 3.748 4.120 0.005 0.000 0.252 61 V C 2.247 178.375 176.094 0.057 0.000 1.068 61 V CA 2.411 64.766 62.300 0.093 0.000 1.070 61 V CB -1.118 30.656 31.823 -0.080 0.000 0.664 61 V HN 0.536 nan 8.190 nan 0.000 0.461 62 T N -0.297 114.336 114.554 0.132 0.000 2.770 62 T HA -0.130 4.223 4.350 0.005 0.000 0.263 62 T C 1.961 176.669 174.700 0.015 0.000 1.039 62 T CA 1.595 63.773 62.100 0.129 0.000 1.142 62 T CB -0.162 68.785 68.868 0.130 0.000 0.868 62 T HN 0.291 nan 8.240 nan 0.000 0.435 63 V N 1.742 121.614 119.914 -0.070 0.000 2.332 63 V HA -0.227 3.896 4.120 0.005 0.000 0.248 63 V C 2.628 178.648 176.094 -0.123 0.000 1.055 63 V CA 1.898 64.127 62.300 -0.118 0.000 1.038 63 V CB -0.703 31.012 31.823 -0.181 0.000 0.651 63 V HN 0.511 nan 8.190 nan 0.000 0.450 64 Q N -0.585 119.113 119.800 -0.170 0.000 2.170 64 Q HA -0.161 4.182 4.340 0.005 0.000 0.203 64 Q C 0.695 176.650 176.000 -0.074 0.000 0.976 64 Q CA 1.135 56.847 55.803 -0.151 0.000 0.858 64 Q CB 0.027 28.662 28.738 -0.173 0.000 0.907 64 Q HN 0.699 nan 8.270 nan 0.000 0.433 65 H N 0.809 119.824 119.070 -0.091 0.000 2.641 65 H HA 0.123 4.682 4.556 0.005 0.000 0.295 65 H C 0.424 175.732 175.328 -0.034 0.000 1.070 65 H CA -0.593 55.423 56.048 -0.053 0.000 1.257 65 H CB 1.295 31.029 29.762 -0.046 0.000 1.393 65 H HN 0.081 nan 8.280 nan 0.000 0.464 66 K N 2.606 123.023 120.400 0.028 0.000 2.152 66 K HA -0.159 4.164 4.320 0.005 0.000 0.206 66 K C 1.825 178.458 176.600 0.055 0.000 1.048 66 K CA 0.966 57.268 56.287 0.025 0.000 0.933 66 K CB 0.030 32.531 32.500 0.001 0.000 0.721 66 K HN 0.629 nan 8.250 nan 0.000 0.447 67 K N 0.469 120.912 120.400 0.073 0.000 2.362 67 K HA -0.082 4.241 4.320 0.005 0.000 0.200 67 K C 0.514 177.171 176.600 0.095 0.000 1.046 67 K CA 0.625 56.959 56.287 0.079 0.000 0.952 67 K CB -0.048 32.499 32.500 0.078 0.000 0.753 67 K HN -0.123 nan 8.250 nan 0.000 0.466 68 L N 2.773 124.058 121.223 0.104 0.000 2.533 68 L HA 0.124 4.467 4.340 0.005 0.000 0.239 68 L C 0.055 176.960 176.870 0.058 0.000 1.376 68 L CA 0.477 55.382 54.840 0.108 0.000 1.240 68 L CB 0.016 42.157 42.059 0.136 0.000 1.487 68 L HN 0.141 nan 8.230 nan 0.000 0.419 69 R N -0.393 120.169 120.500 0.103 0.000 2.727 69 R HA 0.248 4.591 4.340 0.005 0.000 0.410 69 R C 0.492 176.993 176.300 0.335 0.000 1.101 69 R CA -0.047 56.157 56.100 0.173 0.000 1.045 69 R CB 0.322 30.741 30.300 0.198 0.000 1.380 69 R HN 0.408 nan 8.270 nan 0.000 0.587 70 T N -3.381 111.339 114.554 0.276 0.000 2.897 70 T HA 0.394 4.746 4.350 0.005 0.000 0.278 70 T C -1.829 173.086 174.700 0.360 0.000 0.981 70 T CA -1.794 60.464 62.100 0.264 0.000 0.973 70 T CB 2.330 71.299 68.868 0.169 0.000 1.092 70 T HN -0.224 nan 8.240 nan 0.000 0.543 71 P HA -0.067 nan 4.420 nan 0.000 0.216 71 P C 1.716 179.145 177.300 0.215 0.000 1.153 71 P CA 0.458 63.715 63.100 0.262 0.000 0.858 71 P CB -0.065 31.722 31.700 0.144 0.000 0.789 72 L N -0.095 121.205 121.223 0.129 0.000 1.989 72 L HA -0.216 4.127 4.340 0.005 0.000 0.211 72 L C 1.781 178.673 176.870 0.037 0.000 1.071 72 L CA 2.025 56.902 54.840 0.061 0.000 0.749 72 L CB -1.587 40.514 42.059 0.070 0.000 0.890 72 L HN -0.059 nan 8.230 nan 0.000 0.431 73 N N -2.129 116.643 118.700 0.120 0.000 2.094 73 N HA -0.287 4.456 4.740 0.005 0.000 0.191 73 N C 1.817 177.328 175.510 0.002 0.000 1.023 73 N CA 1.782 54.887 53.050 0.092 0.000 0.857 73 N CB -0.381 38.175 38.487 0.115 0.000 1.013 73 N HN 0.339 nan 8.380 nan 0.000 0.426 74 Y N 1.040 121.377 120.300 0.062 0.000 2.145 74 Y HA -0.103 4.450 4.550 0.005 0.000 0.286 74 Y C 2.287 178.216 175.900 0.049 0.000 1.145 74 Y CA 0.843 58.988 58.100 0.074 0.000 1.148 74 Y CB -0.097 38.431 38.460 0.113 0.000 0.981 74 Y HN 0.080 nan 8.280 nan 0.000 0.507 75 I N -0.596 120.083 120.570 0.181 0.000 2.226 75 I HA -0.270 3.902 4.170 0.005 0.000 0.245 75 I C 2.142 178.234 176.117 -0.042 0.000 1.100 75 I CA 1.511 62.864 61.300 0.089 0.000 1.374 75 I CB -1.177 36.856 38.000 0.056 0.000 1.057 75 I HN 0.261 nan 8.210 nan 0.000 0.413 76 L N -0.238 120.858 121.223 -0.211 0.000 2.156 76 L HA -0.172 4.171 4.340 0.005 0.000 0.208 76 L C 2.410 179.156 176.870 -0.207 0.000 1.095 76 L CA 0.686 55.288 54.840 -0.396 0.000 0.770 76 L CB -0.480 40.914 42.059 -1.107 0.000 0.914 76 L HN 0.180 nan 8.230 nan 0.000 0.439 77 L N -0.153 121.008 121.223 -0.104 0.000 2.046 77 L HA -0.216 4.127 4.340 0.005 0.000 0.208 77 L C 2.205 179.115 176.870 0.066 0.000 1.077 77 L CA 1.759 56.589 54.840 -0.016 0.000 0.747 77 L CB -0.763 41.279 42.059 -0.029 0.000 0.896 77 L HN 0.282 nan 8.230 nan 0.000 0.432 78 N N -0.238 118.529 118.700 0.112 0.000 2.069 78 N HA -0.223 4.520 4.740 0.005 0.000 0.191 78 N C 1.807 177.426 175.510 0.181 0.000 1.031 78 N CA 2.231 55.414 53.050 0.223 0.000 0.852 78 N CB -0.402 38.233 38.487 0.248 0.000 1.018 78 N HN 0.483 nan 8.380 nan 0.000 0.423 79 L N -0.217 121.041 121.223 0.059 0.000 2.083 79 L HA -0.119 4.224 4.340 0.005 0.000 0.209 79 L C 2.458 179.356 176.870 0.046 0.000 1.083 79 L CA 1.233 56.080 54.840 0.012 0.000 0.752 79 L CB -0.703 41.314 42.059 -0.069 0.000 0.899 79 L HN 0.214 nan 8.230 nan 0.000 0.433 80 A N -0.207 122.640 122.820 0.044 0.000 1.908 80 A HA -0.169 4.154 4.320 0.005 0.000 0.218 80 A C 2.351 180.028 177.584 0.154 0.000 1.181 80 A CA 2.024 54.104 52.037 0.073 0.000 0.627 80 A CB -0.833 18.202 19.000 0.057 0.000 0.818 80 A HN 0.209 nan 8.150 nan 0.000 0.445 81 V N -0.371 119.680 119.914 0.229 0.000 2.379 81 V HA -0.188 3.935 4.120 0.005 0.000 0.245 81 V C 3.051 179.468 176.094 0.537 0.000 1.044 81 V CA 1.754 64.277 62.300 0.371 0.000 1.036 81 V CB -1.185 30.903 31.823 0.442 0.000 0.664 81 V HN 0.626 nan 8.190 nan 0.000 0.453 82 A N 0.197 123.273 122.820 0.427 0.000 1.883 82 A HA -0.277 4.045 4.320 0.005 0.000 0.217 82 A C 1.972 179.685 177.584 0.214 0.000 1.186 82 A CA 2.175 54.389 52.037 0.296 0.000 0.624 82 A CB -0.667 18.335 19.000 0.004 0.000 0.822 82 A HN 0.558 nan 8.150 nan 0.000 0.444 83 D N -0.021 120.442 120.400 0.104 0.000 2.144 83 D HA -0.099 4.543 4.640 0.005 0.000 0.199 83 D C 1.881 178.153 176.300 -0.047 0.000 0.984 83 D CA 0.931 54.926 54.000 -0.008 0.000 0.834 83 D CB -0.362 40.423 40.800 -0.026 0.000 0.955 83 D HN 0.465 nan 8.370 nan 0.000 0.465 84 L N -0.481 120.783 121.223 0.068 0.000 2.201 84 L HA -0.108 4.234 4.340 0.005 0.000 0.212 84 L C 2.202 179.036 176.870 -0.060 0.000 1.105 84 L CA 0.551 55.415 54.840 0.041 0.000 0.775 84 L CB -0.236 41.938 42.059 0.191 0.000 0.913 84 L HN -0.065 nan 8.230 nan 0.000 0.440 85 F N -0.675 119.281 119.950 0.009 0.000 2.206 85 F HA -0.156 4.374 4.527 0.005 0.000 0.298 85 F C 2.478 178.070 175.800 -0.347 0.000 1.090 85 F CA 1.226 59.172 58.000 -0.090 0.000 1.323 85 F CB -0.226 38.906 39.000 0.221 0.000 1.028 85 F HN -0.028 nan 8.300 nan 0.000 0.492 86 M N -1.005 118.515 119.600 -0.134 0.000 2.099 86 M HA -0.182 4.301 4.480 0.005 0.000 0.262 86 M C 2.198 177.915 176.300 -0.973 0.000 1.067 86 M CA 1.214 56.225 55.300 -0.481 0.000 1.124 86 M CB -0.572 31.695 32.600 -0.555 0.000 1.353 86 M HN -0.045 nan 8.290 nan 0.000 0.410 87 V N 0.414 119.797 119.914 -0.886 0.000 2.214 87 V HA -0.293 3.830 4.120 0.005 0.000 0.245 87 V C 2.109 177.814 176.094 -0.648 0.000 1.047 87 V CA 2.205 63.991 62.300 -0.856 0.000 0.998 87 V CB -0.759 30.540 31.823 -0.874 0.000 0.633 87 V HN 0.274 nan 8.190 nan 0.000 0.446 88 F N 1.034 120.805 119.950 -0.299 0.000 2.259 88 F HA 0.096 4.626 4.527 0.005 0.000 0.298 88 F C 2.295 177.878 175.800 -0.361 0.000 1.088 88 F CA 1.130 58.958 58.000 -0.286 0.000 1.358 88 F CB -1.286 37.535 39.000 -0.298 0.000 1.040 88 F HN 0.206 nan 8.300 nan 0.000 0.505 89 G N -0.941 107.560 108.800 -0.499 0.000 2.453 89 G HA2 0.141 4.104 3.960 0.005 0.000 0.215 89 G HA3 0.141 4.104 3.960 0.005 0.000 0.215 89 G C 1.841 176.559 174.900 -0.304 0.000 1.147 89 G CA 0.787 45.323 45.100 -0.939 0.000 0.802 89 G HN 0.504 nan 8.290 nan 0.000 0.535 90 G N -0.190 108.516 108.800 -0.156 0.000 2.881 90 G HA2 0.186 4.148 3.960 0.005 0.000 0.198 90 G HA3 0.186 4.148 3.960 0.005 0.000 0.198 90 G C 1.364 176.446 174.900 0.302 0.000 1.081 90 G CA 0.091 45.298 45.100 0.178 0.000 0.787 90 G HN 0.121 nan 8.290 nan 0.000 0.622 91 F N 3.213 123.164 119.950 0.003 0.000 2.171 91 F HA -0.071 4.459 4.527 0.004 0.000 0.300 91 F C 3.125 178.959 175.800 0.056 0.000 1.090 91 F CA 1.422 59.421 58.000 -0.001 0.000 1.293 91 F CB -1.420 37.526 39.000 -0.090 0.000 1.013 91 F HN 0.230 nan 8.300 nan 0.000 0.486 92 T N -3.171 111.526 114.554 0.238 0.000 2.759 92 T HA -0.189 4.164 4.350 0.005 0.000 0.269 92 T C 1.848 176.721 174.700 0.289 0.000 1.042 92 T CA 1.969 64.204 62.100 0.225 0.000 1.140 92 T CB -1.058 67.919 68.868 0.181 0.000 0.864 92 T HN 0.201 nan 8.240 nan 0.000 0.455 93 T N 1.508 116.240 114.554 0.296 0.000 2.851 93 T HA -0.048 4.304 4.350 0.005 0.000 0.262 93 T C 2.294 177.192 174.700 0.331 0.000 1.043 93 T CA 1.627 63.943 62.100 0.359 0.000 1.140 93 T CB -0.777 68.319 68.868 0.380 0.000 0.872 93 T HN 0.632 nan 8.240 nan 0.000 0.446 94 T N 1.835 116.572 114.554 0.304 0.000 2.867 94 T HA -0.056 4.297 4.350 0.005 0.000 0.268 94 T C 1.970 176.801 174.700 0.218 0.000 1.057 94 T CA 0.912 63.152 62.100 0.233 0.000 1.136 94 T CB -0.425 68.546 68.868 0.171 0.000 0.874 94 T HN 0.159 nan 8.240 nan 0.000 0.466 95 L N 0.310 121.679 121.223 0.242 0.000 1.976 95 L HA 0.031 4.374 4.340 0.005 0.000 0.209 95 L C 2.158 179.165 176.870 0.228 0.000 1.071 95 L CA 2.171 57.152 54.840 0.236 0.000 0.746 95 L CB -1.589 40.622 42.059 0.253 0.000 0.890 95 L HN 0.401 nan 8.230 nan 0.000 0.432 96 Y N 0.476 120.847 120.300 0.118 0.000 2.193 96 Y HA -0.274 4.279 4.550 0.005 0.000 0.285 96 Y C 2.438 178.318 175.900 -0.034 0.000 1.166 96 Y CA 2.411 60.548 58.100 0.062 0.000 1.181 96 Y CB -0.799 37.676 38.460 0.026 0.000 0.976 96 Y HN 0.318 nan 8.280 nan 0.000 0.520 97 T N -0.890 113.758 114.554 0.156 0.000 2.746 97 T HA -0.171 4.182 4.350 0.005 0.000 0.267 97 T C 2.108 176.740 174.700 -0.113 0.000 1.039 97 T CA 1.652 63.664 62.100 -0.146 0.000 1.142 97 T CB -0.418 68.150 68.868 -0.500 0.000 0.866 97 T HN 0.324 nan 8.240 nan 0.000 0.444 98 S N 1.301 117.016 115.700 0.024 0.000 2.382 98 S HA 0.041 4.514 4.470 0.005 0.000 0.228 98 S C 2.009 176.656 174.600 0.078 0.000 1.027 98 S CA 0.779 59.044 58.200 0.108 0.000 0.991 98 S CB -0.427 62.871 63.200 0.163 0.000 0.823 98 S HN 0.365 nan 8.310 nan 0.000 0.469 99 L N 0.155 121.386 121.223 0.014 0.000 2.056 99 L HA -0.111 4.232 4.340 0.005 0.000 0.207 99 L C 2.030 178.791 176.870 -0.181 0.000 1.078 99 L CA 1.370 56.159 54.840 -0.084 0.000 0.749 99 L CB -0.532 41.424 42.059 -0.172 0.000 0.901 99 L HN 0.340 nan 8.230 nan 0.000 0.433 100 H N -0.665 118.247 119.070 -0.263 0.000 2.548 100 H HA 0.155 4.714 4.556 0.005 0.000 0.265 100 H C 1.568 176.742 175.328 -0.256 0.000 0.969 100 H CA 0.492 56.394 56.048 -0.244 0.000 1.155 100 H CB 0.153 29.672 29.762 -0.405 0.000 1.394 100 H HN 0.364 nan 8.280 nan 0.000 0.570 101 G N -0.183 108.454 108.800 -0.272 0.000 2.148 101 G HA2 -0.297 3.666 3.960 0.005 0.000 0.254 101 G HA3 -0.297 3.666 3.960 0.005 0.000 0.254 101 G C -0.191 174.478 174.900 -0.384 0.000 0.981 101 G CA 0.801 45.481 45.100 -0.700 0.000 0.670 101 G HN 0.666 nan 8.290 nan 0.000 0.528 102 Y N -4.035 116.035 120.300 -0.384 0.000 2.810 102 Y HA 0.616 5.168 4.550 0.005 0.000 0.355 102 Y C -0.995 174.733 175.900 -0.286 0.000 1.211 102 Y CA -3.090 54.809 58.100 -0.335 0.000 1.112 102 Y CB 0.164 38.464 38.460 -0.266 0.000 1.383 102 Y HN 0.077 nan 8.280 nan 0.000 0.458 103 F N 3.006 122.899 119.950 -0.095 0.000 2.619 103 F HA 0.293 4.822 4.527 0.005 0.000 0.350 103 F C 1.546 177.256 175.800 -0.150 0.000 1.259 103 F CA 0.028 57.986 58.000 -0.071 0.000 1.204 103 F CB 0.620 39.719 39.000 0.164 0.000 1.556 103 F HN 0.617 nan 8.300 nan 0.000 0.650 104 V N -0.366 119.221 119.914 -0.545 0.000 2.913 104 V HA -0.207 3.916 4.120 0.005 0.000 0.260 104 V C 1.514 177.571 176.094 -0.062 0.000 1.098 104 V CA 1.613 63.649 62.300 -0.441 0.000 1.121 104 V CB -1.114 30.294 31.823 -0.692 0.000 0.714 104 V HN 0.606 nan 8.190 nan 0.000 0.487 105 F N 1.697 121.674 119.950 0.045 0.000 2.773 105 F HA 0.523 5.053 4.527 0.005 0.000 0.304 105 F C 1.844 177.731 175.800 0.144 0.000 1.129 105 F CA 0.060 58.092 58.000 0.052 0.000 1.378 105 F CB -0.196 38.814 39.000 0.017 0.000 1.095 105 F HN 0.512 nan 8.300 nan 0.000 0.565 106 G N 1.759 110.822 108.800 0.439 0.000 2.633 106 G HA2 -0.311 3.652 3.960 0.005 0.000 0.263 106 G HA3 -0.311 3.652 3.960 0.005 0.000 0.263 106 G C -1.853 173.173 174.900 0.211 0.000 1.310 106 G CA -0.449 44.875 45.100 0.373 0.000 0.914 106 G HN 0.162 nan 8.290 nan 0.000 0.569 107 P HA -0.093 nan 4.420 nan 0.000 0.217 107 P C 2.106 179.363 177.300 -0.072 0.000 1.148 107 P CA 2.761 65.649 63.100 -0.353 0.000 0.828 107 P CB -0.129 31.262 31.700 -0.515 0.000 0.783 108 T N -1.936 112.602 114.554 -0.027 0.000 2.788 108 T HA -0.090 4.263 4.350 0.005 0.000 0.268 108 T C 1.997 176.728 174.700 0.050 0.000 1.044 108 T CA 1.863 63.960 62.100 -0.005 0.000 1.139 108 T CB -1.281 67.570 68.868 -0.027 0.000 0.867 108 T HN 0.098 nan 8.240 nan 0.000 0.454 109 G N -0.135 108.761 108.800 0.160 0.000 2.402 109 G HA2 -0.210 3.753 3.960 0.005 0.000 0.216 109 G HA3 -0.210 3.753 3.960 0.005 0.000 0.216 109 G C 2.076 177.090 174.900 0.191 0.000 1.162 109 G CA 0.948 46.225 45.100 0.294 0.000 0.777 109 G HN 0.639 nan 8.290 nan 0.000 0.539 110 c N 0.781 119.337 118.600 -0.073 0.000 2.425 110 c HA -0.038 4.534 4.570 0.005 0.000 0.277 110 c C 2.720 176.775 174.090 -0.058 0.000 1.280 110 c CA 1.298 57.414 56.329 -0.354 0.000 1.744 110 c CB -1.186 41.094 42.510 -0.383 0.000 1.989 110 c HN 0.388 nan 8.230 nan 0.000 0.491 111 N N 0.804 119.512 118.700 0.013 0.000 2.142 111 N HA -0.040 4.703 4.740 0.005 0.000 0.186 111 N C 1.701 177.182 175.510 -0.048 0.000 1.023 111 N CA 1.401 54.468 53.050 0.029 0.000 0.852 111 N CB -0.601 37.913 38.487 0.045 0.000 0.998 111 N HN 0.542 nan 8.380 nan 0.000 0.424 112 L N 1.115 122.379 121.223 0.069 0.000 2.012 112 L HA -0.151 4.192 4.340 0.005 0.000 0.210 112 L C 2.474 179.518 176.870 0.290 0.000 1.073 112 L CA 1.231 56.211 54.840 0.233 0.000 0.748 112 L CB -0.373 41.854 42.059 0.280 0.000 0.891 112 L HN 0.153 nan 8.230 nan 0.000 0.431 113 E N 0.276 120.608 120.200 0.219 0.000 2.051 113 E HA -0.190 4.163 4.350 0.005 0.000 0.192 113 E C 2.087 178.722 176.600 0.059 0.000 0.991 113 E CA 1.571 58.110 56.400 0.232 0.000 0.799 113 E CB -0.212 29.689 29.700 0.335 0.000 0.748 113 E HN 0.491 nan 8.360 nan 0.000 0.449 114 G N 0.121 108.810 108.800 -0.184 0.000 2.394 114 G HA2 -0.247 3.716 3.960 0.005 0.000 0.215 114 G HA3 -0.247 3.716 3.960 0.005 0.000 0.215 114 G C 1.515 175.877 174.900 -0.896 0.000 1.165 114 G CA 0.524 45.282 45.100 -0.571 0.000 0.784 114 G HN 0.278 nan 8.290 nan 0.000 0.535 115 F N 1.247 120.546 119.950 -1.085 0.000 2.026 115 F HA 0.002 4.531 4.527 0.005 0.000 0.296 115 F C 2.331 177.865 175.800 -0.443 0.000 1.133 115 F CA 1.343 58.899 58.000 -0.741 0.000 1.188 115 F CB -0.518 38.086 39.000 -0.659 0.000 0.968 115 F HN 0.113 nan 8.300 nan 0.000 0.476 116 F N 0.486 120.363 119.950 -0.121 0.000 2.269 116 F HA -0.101 4.429 4.527 0.005 0.000 0.301 116 F C 2.464 178.156 175.800 -0.179 0.000 1.082 116 F CA 1.031 58.929 58.000 -0.170 0.000 1.360 116 F CB -1.501 37.511 39.000 0.019 0.000 1.041 116 F HN 0.110 nan 8.300 nan 0.000 0.512 117 A N -0.209 122.634 122.820 0.039 0.000 1.841 117 A HA -0.145 4.177 4.320 0.005 0.000 0.214 117 A C 2.292 179.886 177.584 0.017 0.000 1.195 117 A CA 2.164 54.258 52.037 0.095 0.000 0.611 117 A CB -1.312 17.762 19.000 0.123 0.000 0.835 117 A HN 0.307 nan 8.150 nan 0.000 0.443 118 T N 0.337 114.838 114.554 -0.087 0.000 2.684 118 T HA -0.182 4.171 4.350 0.005 0.000 0.267 118 T C 1.852 176.394 174.700 -0.264 0.000 1.036 118 T CA 1.662 63.684 62.100 -0.129 0.000 1.148 118 T CB -0.450 68.408 68.868 -0.017 0.000 0.863 118 T HN 0.292 nan 8.240 nan 0.000 0.436 119 L N 1.314 122.278 121.223 -0.432 0.000 1.994 119 L HA 0.071 4.414 4.340 0.005 0.000 0.208 119 L C 2.638 179.296 176.870 -0.353 0.000 1.071 119 L CA 2.153 56.679 54.840 -0.522 0.000 0.745 119 L CB -1.185 40.393 42.059 -0.801 0.000 0.892 119 L HN 0.297 nan 8.230 nan 0.000 0.431 120 G N -1.268 107.411 108.800 -0.202 0.000 2.418 120 G HA2 -0.212 3.751 3.960 0.005 0.000 0.217 120 G HA3 -0.212 3.751 3.960 0.005 0.000 0.217 120 G C 1.497 176.361 174.900 -0.060 0.000 1.158 120 G CA 0.631 45.667 45.100 -0.105 0.000 0.771 120 G HN 0.611 nan 8.290 nan 0.000 0.545 121 G N 0.528 109.297 108.800 -0.052 0.000 2.433 121 G HA2 -0.145 3.818 3.960 0.005 0.000 0.216 121 G HA3 -0.145 3.818 3.960 0.005 0.000 0.216 121 G C 1.667 176.429 174.900 -0.229 0.000 1.186 121 G CA 1.121 46.085 45.100 -0.226 0.000 0.779 121 G HN 0.343 nan 8.290 nan 0.000 0.543 122 E N 0.452 120.506 120.200 -0.243 0.000 2.077 122 E HA -0.062 4.291 4.350 0.005 0.000 0.193 122 E C 2.584 179.156 176.600 -0.046 0.000 0.989 122 E CA 0.459 56.792 56.400 -0.110 0.000 0.800 122 E CB -0.288 29.361 29.700 -0.086 0.000 0.746 122 E HN 0.517 nan 8.360 nan 0.000 0.452 123 I N 0.968 121.418 120.570 -0.201 0.000 2.264 123 I HA -0.282 3.891 4.170 0.005 0.000 0.248 123 I C 2.374 178.415 176.117 -0.128 0.000 1.111 123 I CA 1.132 62.267 61.300 -0.275 0.000 1.382 123 I CB -0.215 37.462 38.000 -0.539 0.000 1.060 123 I HN 0.010 nan 8.210 nan 0.000 0.418 124 A N 0.398 123.175 122.820 -0.072 0.000 1.898 124 A HA -0.166 4.157 4.320 0.005 0.000 0.216 124 A C 2.357 179.868 177.584 -0.120 0.000 1.181 124 A CA 1.192 53.230 52.037 0.001 0.000 0.620 124 A CB -0.713 18.398 19.000 0.185 0.000 0.819 124 A HN 0.404 nan 8.150 nan 0.000 0.442 125 L N -1.724 119.342 121.223 -0.261 0.000 1.976 125 L HA -0.201 4.142 4.340 0.005 0.000 0.209 125 L C 2.522 179.095 176.870 -0.495 0.000 1.071 125 L CA 1.977 56.405 54.840 -0.687 0.000 0.746 125 L CB -0.456 41.178 42.059 -0.708 0.000 0.890 125 L HN 0.678 nan 8.230 nan 0.000 0.432 126 W N -0.344 120.825 121.300 -0.220 0.000 2.425 126 W HA -0.136 4.527 4.660 0.005 0.000 0.277 126 W C 2.770 179.262 176.519 -0.046 0.000 1.231 126 W CA 0.890 58.156 57.345 -0.132 0.000 1.248 126 W CB -0.357 28.977 29.460 -0.210 0.000 1.117 126 W HN 0.102 nan 8.180 nan 0.000 0.568 127 S N 0.591 116.352 115.700 0.101 0.000 2.382 127 S HA -0.148 4.325 4.470 0.005 0.000 0.228 127 S C 1.825 176.457 174.600 0.054 0.000 1.027 127 S CA 1.038 59.293 58.200 0.093 0.000 0.991 127 S CB -0.522 62.696 63.200 0.029 0.000 0.823 127 S HN 0.204 nan 8.310 nan 0.000 0.469 128 L N 1.046 122.241 121.223 -0.048 0.000 2.079 128 L HA -0.110 4.232 4.340 0.005 0.000 0.210 128 L C 2.274 179.128 176.870 -0.027 0.000 1.081 128 L CA 0.840 55.635 54.840 -0.075 0.000 0.752 128 L CB -0.755 41.176 42.059 -0.214 0.000 0.896 128 L HN 0.222 nan 8.230 nan 0.000 0.433 129 V N -0.762 119.150 119.914 -0.004 0.000 2.237 129 V HA -0.263 3.859 4.120 0.005 0.000 0.245 129 V C 2.446 178.639 176.094 0.165 0.000 1.046 129 V CA 1.628 63.978 62.300 0.084 0.000 1.007 129 V CB -0.384 31.562 31.823 0.206 0.000 0.638 129 V HN 0.168 nan 8.190 nan 0.000 0.445 130 V N -0.226 119.836 119.914 0.245 0.000 2.324 130 V HA -0.301 3.822 4.120 0.005 0.000 0.250 130 V C 2.335 178.504 176.094 0.126 0.000 1.060 130 V CA 2.178 64.625 62.300 0.245 0.000 1.042 130 V CB -0.526 31.487 31.823 0.316 0.000 0.650 130 V HN 0.442 nan 8.190 nan 0.000 0.450 131 L N -0.411 120.859 121.223 0.079 0.000 2.056 131 L HA -0.145 4.197 4.340 0.005 0.000 0.207 131 L C 2.710 179.582 176.870 0.003 0.000 1.078 131 L CA 1.549 56.397 54.840 0.013 0.000 0.749 131 L CB -0.762 41.306 42.059 0.016 0.000 0.901 131 L HN 0.377 nan 8.230 nan 0.000 0.433 132 A N 0.250 123.094 122.820 0.041 0.000 1.902 132 A HA -0.185 4.138 4.320 0.005 0.000 0.217 132 A C 2.179 179.822 177.584 0.099 0.000 1.181 132 A CA 1.486 53.561 52.037 0.063 0.000 0.623 132 A CB -0.621 18.419 19.000 0.067 0.000 0.818 132 A HN 0.368 nan 8.150 nan 0.000 0.443 133 I N -0.689 119.951 120.570 0.116 0.000 2.252 133 I HA -0.198 3.975 4.170 0.005 0.000 0.245 133 I C 2.629 178.782 176.117 0.060 0.000 1.102 133 I CA 1.480 62.898 61.300 0.196 0.000 1.385 133 I CB -0.315 37.820 38.000 0.225 0.000 1.064 133 I HN 0.415 nan 8.210 nan 0.000 0.414 134 E N 1.396 121.472 120.200 -0.206 0.000 2.077 134 E HA -0.221 4.131 4.350 0.005 0.000 0.193 134 E C 2.262 178.692 176.600 -0.284 0.000 0.989 134 E CA 1.220 57.235 56.400 -0.641 0.000 0.800 134 E CB 0.078 29.292 29.700 -0.811 0.000 0.746 134 E HN 0.277 nan 8.360 nan 0.000 0.452 135 R N -0.025 120.413 120.500 -0.103 0.000 2.092 135 R HA -0.138 4.205 4.340 0.005 0.000 0.231 135 R C 2.242 178.568 176.300 0.044 0.000 1.119 135 R CA 1.045 57.129 56.100 -0.026 0.000 0.970 135 R CB -1.478 28.832 30.300 0.018 0.000 0.864 135 R HN 0.341 nan 8.270 nan 0.000 0.440 136 Y N 1.466 121.738 120.300 -0.047 0.000 2.089 136 Y HA -0.183 4.370 4.550 0.005 0.000 0.282 136 Y C 2.222 178.122 175.900 0.000 0.000 1.139 136 Y CA 1.144 59.235 58.100 -0.014 0.000 1.123 136 Y CB -0.707 37.775 38.460 0.036 0.000 0.980 136 Y HN -0.225 nan 8.280 nan 0.000 0.493 137 V N -0.463 119.338 119.914 -0.188 0.000 2.332 137 V HA -0.310 3.813 4.120 0.005 0.000 0.248 137 V C 2.419 178.429 176.094 -0.140 0.000 1.055 137 V CA 1.967 64.130 62.300 -0.228 0.000 1.038 137 V CB -0.884 30.955 31.823 0.026 0.000 0.651 137 V HN 0.375 nan 8.190 nan 0.000 0.450 138 V N -0.824 119.021 119.914 -0.115 0.000 2.871 138 V HA -0.076 4.047 4.120 0.005 0.000 0.256 138 V C 2.004 178.064 176.094 -0.058 0.000 1.082 138 V CA 1.257 63.508 62.300 -0.083 0.000 1.105 138 V CB 0.281 32.047 31.823 -0.095 0.000 0.713 138 V HN 0.435 nan 8.190 nan 0.000 0.473 139 V N -2.049 117.837 119.914 -0.048 0.000 3.644 139 V HA 0.032 4.154 4.120 0.005 0.000 0.267 139 V C 1.507 177.590 176.094 -0.019 0.000 1.277 139 V CA 1.095 63.382 62.300 -0.022 0.000 1.096 139 V CB 0.469 32.293 31.823 0.000 0.000 0.828 139 V HN 0.654 nan 8.190 nan 0.000 0.446 140 C N -0.723 118.544 119.300 -0.054 0.000 3.931 140 C HA 0.187 4.650 4.460 0.005 0.000 0.378 140 C C 1.157 176.087 174.990 -0.100 0.000 1.554 140 C CA -0.853 58.137 59.018 -0.046 0.000 1.926 140 C CB -0.374 27.373 27.740 0.012 0.000 2.837 140 C HN 0.722 nan 8.230 nan 0.000 0.701 141 K N 1.170 121.483 120.400 -0.145 0.000 3.602 141 K HA -0.240 4.083 4.320 0.005 0.000 0.274 141 K C -1.672 174.863 176.600 -0.107 0.000 0.864 141 K CA 0.905 57.124 56.287 -0.113 0.000 0.682 141 K CB -1.669 30.803 32.500 -0.046 0.000 1.576 141 K HN 0.418 nan 8.250 nan 0.000 0.447 142 P HA -0.220 nan 4.420 nan 0.000 0.212 142 P C 0.903 178.171 177.300 -0.054 0.000 1.180 142 P CA 1.038 64.070 63.100 -0.113 0.000 0.906 142 P CB 0.063 31.665 31.700 -0.163 0.000 0.782 143 M N 0.402 119.964 119.600 -0.065 0.000 2.228 143 M HA 0.030 4.513 4.480 0.005 0.000 0.303 143 M C 0.806 177.109 176.300 0.006 0.000 1.099 143 M CA 0.447 55.723 55.300 -0.039 0.000 1.171 143 M CB -0.321 32.221 32.600 -0.097 0.000 1.412 143 M HN -0.147 nan 8.290 nan 0.000 0.447 144 S N 0.797 116.502 115.700 0.009 0.000 2.688 144 S HA -0.069 4.403 4.470 0.005 0.000 0.248 144 S C 0.346 174.994 174.600 0.080 0.000 1.361 144 S CA -0.160 58.061 58.200 0.034 0.000 0.979 144 S CB -0.255 62.959 63.200 0.024 0.000 0.947 144 S HN 0.810 nan 8.310 nan 0.000 0.545 145 N N 0.925 119.668 118.700 0.072 0.000 2.670 145 N HA 0.093 4.835 4.740 0.005 0.000 0.296 145 N C -1.199 174.394 175.510 0.139 0.000 1.216 145 N CA -0.137 52.957 53.050 0.074 0.000 1.123 145 N CB -0.290 38.224 38.487 0.044 0.000 1.459 145 N HN 0.287 nan 8.380 nan 0.000 0.509 146 F N 2.480 122.407 119.950 -0.039 0.000 2.523 146 F HA 0.473 5.003 4.527 0.005 0.000 0.329 146 F C -0.508 175.252 175.800 -0.066 0.000 1.061 146 F CA -1.322 56.644 58.000 -0.057 0.000 0.967 146 F CB 1.107 40.065 39.000 -0.071 0.000 1.218 146 F HN 0.211 nan 8.300 nan 0.000 0.480 147 R N 4.188 123.976 120.500 -1.186 0.000 2.435 147 R HA 0.382 4.725 4.340 0.005 0.000 0.308 147 R C -1.831 173.699 176.300 -1.282 0.000 0.975 147 R CA -0.577 54.987 56.100 -0.894 0.000 0.867 147 R CB 0.612 30.660 30.300 -0.420 0.000 1.171 147 R HN 0.601 nan 8.270 nan 0.000 0.470 148 F N 3.714 123.090 119.950 -0.956 0.000 2.626 148 F HA 0.397 4.927 4.527 0.005 0.000 0.353 148 F C 0.429 176.042 175.800 -0.311 0.000 1.230 148 F CA -0.295 57.310 58.000 -0.659 0.000 1.298 148 F CB 0.122 38.952 39.000 -0.283 0.000 1.670 148 F HN 0.822 nan 8.300 nan 0.000 0.633 149 G N 2.237 110.944 108.800 -0.155 0.000 2.641 149 G HA2 0.102 4.065 3.960 0.005 0.000 0.239 149 G HA3 0.102 4.065 3.960 0.005 0.000 0.239 149 G C 0.770 175.678 174.900 0.014 0.000 1.402 149 G CA -0.302 44.794 45.100 -0.007 0.000 1.046 149 G HN 0.414 nan 8.290 nan 0.000 0.565 150 E N 0.221 120.415 120.200 -0.011 0.000 2.085 150 E HA -0.169 4.184 4.350 0.005 0.000 0.194 150 E C 2.346 178.826 176.600 -0.200 0.000 0.994 150 E CA 1.097 57.430 56.400 -0.112 0.000 0.801 150 E CB -0.060 29.639 29.700 -0.002 0.000 0.743 150 E HN 0.357 nan 8.360 nan 0.000 0.453 151 N N 0.669 119.308 118.700 -0.103 0.000 2.069 151 N HA -0.173 4.569 4.740 0.005 0.000 0.191 151 N C 1.746 177.107 175.510 -0.249 0.000 1.031 151 N CA 1.379 54.338 53.050 -0.152 0.000 0.852 151 N CB -0.592 37.823 38.487 -0.121 0.000 1.018 151 N HN 0.345 nan 8.380 nan 0.000 0.423 152 H N 0.908 119.798 119.070 -0.300 0.000 2.457 152 H HA 0.139 4.698 4.556 0.005 0.000 0.294 152 H C 2.080 177.214 175.328 -0.323 0.000 1.064 152 H CA 1.080 56.869 56.048 -0.432 0.000 1.330 152 H CB -0.251 28.957 29.762 -0.923 0.000 1.395 152 H HN 0.292 nan 8.280 nan 0.000 0.541 153 A N 1.297 124.022 122.820 -0.159 0.000 1.865 153 A HA -0.171 4.152 4.320 0.005 0.000 0.217 153 A C 2.128 179.593 177.584 -0.200 0.000 1.191 153 A CA 1.727 53.657 52.037 -0.178 0.000 0.623 153 A CB -0.521 18.077 19.000 -0.671 0.000 0.826 153 A HN 0.267 nan 8.150 nan 0.000 0.444 154 I N -0.635 119.756 120.570 -0.298 0.000 2.163 154 I HA -0.252 3.921 4.170 0.005 0.000 0.243 154 I C 2.502 178.608 176.117 -0.018 0.000 1.085 154 I CA 1.462 62.693 61.300 -0.115 0.000 1.347 154 I CB -1.445 36.494 38.000 -0.101 0.000 1.044 154 I HN 0.253 nan 8.210 nan 0.000 0.408 155 M N 0.860 120.416 119.600 -0.072 0.000 2.213 155 M HA -0.085 4.398 4.480 0.005 0.000 0.263 155 M C 2.375 178.723 176.300 0.081 0.000 1.062 155 M CA 1.564 56.845 55.300 -0.031 0.000 1.105 155 M CB -1.931 30.582 32.600 -0.145 0.000 1.385 155 M HN 0.332 nan 8.290 nan 0.000 0.417 156 G N -0.526 108.333 108.800 0.099 0.000 2.404 156 G HA2 -0.084 3.879 3.960 0.005 0.000 0.215 156 G HA3 -0.084 3.879 3.960 0.005 0.000 0.215 156 G C 1.686 176.775 174.900 0.315 0.000 1.174 156 G CA 0.811 46.054 45.100 0.238 0.000 0.780 156 G HN 0.342 nan 8.290 nan 0.000 0.537 157 V N 1.683 121.753 119.914 0.261 0.000 2.261 157 V HA -0.141 3.981 4.120 0.005 0.000 0.246 157 V C 3.368 179.693 176.094 0.386 0.000 1.047 157 V CA 2.085 64.580 62.300 0.325 0.000 1.015 157 V CB -0.982 31.029 31.823 0.313 0.000 0.642 157 V HN 0.469 nan 8.190 nan 0.000 0.446 158 A N -0.345 122.642 122.820 0.277 0.000 1.917 158 A HA -0.297 4.026 4.320 0.005 0.000 0.219 158 A C 2.116 179.858 177.584 0.264 0.000 1.182 158 A CA 2.311 54.493 52.037 0.242 0.000 0.633 158 A CB -0.809 18.271 19.000 0.133 0.000 0.819 158 A HN 0.548 nan 8.150 nan 0.000 0.448 159 F N 2.035 122.045 119.950 0.100 0.000 2.065 159 F HA -0.249 4.280 4.527 0.004 0.000 0.298 159 F C 2.794 178.587 175.800 -0.011 0.000 1.112 159 F CA 2.733 60.752 58.000 0.031 0.000 1.212 159 F CB -1.010 38.014 39.000 0.040 0.000 0.975 159 F HN 0.363 nan 8.300 nan 0.000 0.476 160 T N -2.428 112.087 114.554 -0.065 0.000 2.737 160 T HA -0.308 4.045 4.350 0.005 0.000 0.269 160 T C 1.813 176.296 174.700 -0.362 0.000 1.040 160 T CA 1.719 63.677 62.100 -0.237 0.000 1.142 160 T CB -1.303 67.538 68.868 -0.044 0.000 0.861 160 T HN 0.515 nan 8.240 nan 0.000 0.456 161 W N 0.811 122.016 121.300 -0.157 0.000 2.436 161 W HA 0.211 4.875 4.660 0.005 0.000 0.284 161 W C 2.603 179.002 176.519 -0.200 0.000 1.225 161 W CA 0.123 57.379 57.345 -0.149 0.000 1.271 161 W CB -0.479 28.930 29.460 -0.085 0.000 1.114 161 W HN 0.087 nan 8.180 nan 0.000 0.559 162 V N 0.125 119.999 119.914 -0.066 0.000 2.307 162 V HA -0.323 3.800 4.120 0.005 0.000 0.245 162 V C 2.269 178.182 176.094 -0.301 0.000 1.045 162 V CA 1.462 63.681 62.300 -0.135 0.000 1.024 162 V CB -0.758 30.989 31.823 -0.127 0.000 0.651 162 V HN 0.065 nan 8.190 nan 0.000 0.449 163 M N 0.140 119.346 119.600 -0.657 0.000 2.077 163 M HA -0.086 4.396 4.480 0.005 0.000 0.261 163 M C 2.480 178.501 176.300 -0.465 0.000 1.070 163 M CA 2.255 57.058 55.300 -0.828 0.000 1.125 163 M CB -1.631 29.699 32.600 -2.117 0.000 1.339 163 M HN 0.385 nan 8.290 nan 0.000 0.409 164 A N 0.210 122.763 122.820 -0.444 0.000 1.940 164 A HA -0.145 4.178 4.320 0.005 0.000 0.219 164 A C 2.317 179.747 177.584 -0.256 0.000 1.176 164 A CA 1.436 53.294 52.037 -0.299 0.000 0.631 164 A CB -0.970 17.802 19.000 -0.379 0.000 0.814 164 A HN 0.495 nan 8.150 nan 0.000 0.446 165 L N -1.174 119.955 121.223 -0.156 0.000 2.240 165 L HA -0.077 4.266 4.340 0.005 0.000 0.211 165 L C 2.926 179.817 176.870 0.035 0.000 1.106 165 L CA 0.700 55.532 54.840 -0.012 0.000 0.793 165 L CB -0.395 41.714 42.059 0.085 0.000 0.927 165 L HN 0.419 nan 8.230 nan 0.000 0.446 166 A N -1.305 121.513 122.820 -0.004 0.000 2.067 166 A HA -0.231 4.091 4.320 0.005 0.000 0.219 166 A C 2.366 180.036 177.584 0.144 0.000 1.158 166 A CA 1.657 53.773 52.037 0.132 0.000 0.661 166 A CB -0.801 18.310 19.000 0.185 0.000 0.801 166 A HN 0.572 nan 8.150 nan 0.000 0.452 167 C N -2.147 117.019 119.300 -0.223 0.000 2.487 167 C HA 0.516 4.979 4.460 0.005 0.000 0.311 167 C C 2.996 178.034 174.990 0.080 0.000 1.367 167 C CA 0.853 59.668 59.018 -0.339 0.000 1.865 167 C CB -0.658 26.466 27.740 -1.027 0.000 2.277 167 C HN 0.637 nan 8.230 nan 0.000 0.521 168 A N 0.195 123.022 122.820 0.013 0.000 1.975 168 A HA 0.361 4.683 4.320 0.005 0.000 0.215 168 A C 2.292 180.129 177.584 0.421 0.000 1.170 168 A CA 1.638 53.758 52.037 0.139 0.000 0.656 168 A CB -0.760 18.055 19.000 -0.310 0.000 0.821 168 A HN 0.706 nan 8.150 nan 0.000 0.449 169 A N 0.276 123.319 122.820 0.373 0.000 1.898 169 A HA 0.155 4.478 4.320 0.005 0.000 0.214 169 A C 0.118 177.798 177.584 0.160 0.000 1.183 169 A CA 1.225 53.454 52.037 0.319 0.000 0.622 169 A CB -1.427 17.720 19.000 0.245 0.000 0.824 169 A HN 0.386 nan 8.150 nan 0.000 0.444 170 P HA -0.172 nan 4.420 nan 0.000 0.218 170 P C -1.419 175.875 177.300 -0.011 0.000 1.154 170 P CA 2.026 65.248 63.100 0.203 0.000 0.872 170 P CB -0.743 31.246 31.700 0.482 0.000 0.790 171 P HA -0.034 nan 4.420 nan 0.000 0.237 171 P C 1.209 178.329 177.300 -0.301 0.000 1.178 171 P CA 0.995 63.767 63.100 -0.546 0.000 0.766 171 P CB -0.309 30.722 31.700 -1.116 0.000 0.876 172 L N -0.287 120.872 121.223 -0.106 0.000 2.375 172 L HA 0.033 4.376 4.340 0.005 0.000 0.215 172 L C 1.765 178.606 176.870 -0.047 0.000 1.108 172 L CA 0.741 55.554 54.840 -0.045 0.000 0.830 172 L CB 0.013 42.036 42.059 -0.059 0.000 0.959 172 L HN -0.120 nan 8.230 nan 0.000 0.457 173 V N -4.163 115.735 119.914 -0.025 0.000 2.988 173 V HA 0.655 4.778 4.120 0.005 0.000 0.356 173 V C 0.805 176.908 176.094 0.014 0.000 1.380 173 V CA 0.248 62.543 62.300 -0.007 0.000 1.184 173 V CB 0.087 31.912 31.823 0.004 0.000 1.204 173 V HN 0.360 nan 8.190 nan 0.000 0.530 174 G N -0.811 107.998 108.800 0.015 0.000 2.316 174 G HA2 -0.247 3.716 3.960 0.005 0.000 0.203 174 G HA3 -0.247 3.716 3.960 0.005 0.000 0.203 174 G C -0.382 174.601 174.900 0.138 0.000 0.999 174 G CA -0.068 45.062 45.100 0.051 0.000 0.649 174 G HN 0.657 nan 8.290 nan 0.000 0.489 175 W N 2.631 123.865 121.300 -0.110 0.000 2.288 175 W HA 0.687 5.349 4.660 0.004 0.000 0.325 175 W C 0.677 177.007 176.519 -0.314 0.000 1.019 175 W CA -0.125 57.159 57.345 -0.102 0.000 1.403 175 W CB 0.171 29.629 29.460 -0.003 0.000 1.226 175 W HN 1.003 nan 8.180 nan 0.000 0.391 176 S N 3.081 118.712 115.700 -0.115 0.000 3.697 176 S HA -0.177 4.296 4.470 0.005 0.000 0.638 176 S C -0.463 173.901 174.600 -0.393 0.000 2.176 176 S CA 1.254 59.224 58.200 -0.383 0.000 2.349 176 S CB -0.563 62.018 63.200 -1.031 0.000 0.329 176 S HN 1.001 nan 8.310 nan 0.000 1.794 177 R N -0.341 119.875 120.500 -0.473 0.000 2.709 177 R HA 0.554 4.897 4.340 0.005 0.000 0.270 177 R C -1.924 174.108 176.300 -0.446 0.000 1.038 177 R CA -1.039 54.811 56.100 -0.418 0.000 0.872 177 R CB -0.024 30.166 30.300 -0.184 0.000 1.259 177 R HN 0.481 nan 8.270 nan 0.000 0.473 178 Y N 1.247 121.489 120.300 -0.096 0.000 2.319 178 Y HA 0.555 5.108 4.550 0.005 0.000 0.328 178 Y C 0.564 176.465 175.900 0.003 0.000 1.133 178 Y CA -0.370 57.703 58.100 -0.046 0.000 1.265 178 Y CB 0.931 39.380 38.460 -0.018 0.000 1.218 178 Y HN 0.490 nan 8.280 nan 0.000 0.508 179 I N 4.959 125.646 120.570 0.195 0.000 2.802 179 I HA 0.449 4.621 4.170 0.005 0.000 0.298 179 I C -2.808 173.405 176.117 0.160 0.000 1.176 179 I CA -2.783 58.622 61.300 0.174 0.000 1.025 179 I CB 2.837 40.923 38.000 0.143 0.000 1.243 179 I HN 0.330 nan 8.210 nan 0.000 0.424 180 P HA 0.166 nan 4.420 nan 0.000 0.268 180 P C -1.520 175.863 177.300 0.139 0.000 1.205 180 P CA 0.139 63.341 63.100 0.170 0.000 0.771 180 P CB 0.444 32.210 31.700 0.109 0.000 0.858 181 E N 0.980 121.323 120.200 0.239 0.000 2.336 181 E HA 0.494 4.846 4.350 0.005 0.000 0.267 181 E C 0.716 177.478 176.600 0.269 0.000 0.906 181 E CA -0.748 55.800 56.400 0.247 0.000 0.781 181 E CB 1.667 31.625 29.700 0.430 0.000 1.261 181 E HN 0.562 nan 8.360 nan 0.000 0.436 182 G N 1.668 110.641 108.800 0.289 0.000 2.660 182 G HA2 -0.397 3.565 3.960 0.005 0.000 0.321 182 G HA3 -0.397 3.565 3.960 0.005 0.000 0.321 182 G C 0.789 175.770 174.900 0.136 0.000 1.246 182 G CA 0.900 46.144 45.100 0.240 0.000 1.000 182 G HN 0.590 nan 8.290 nan 0.000 0.550 183 M N 1.324 120.948 119.600 0.039 0.000 2.722 183 M HA 0.075 4.558 4.480 0.005 0.000 0.238 183 M C 1.036 177.371 176.300 0.057 0.000 1.098 183 M CA 1.504 56.769 55.300 -0.057 0.000 1.062 183 M CB -0.108 32.287 32.600 -0.341 0.000 1.573 183 M HN 0.524 nan 8.290 nan 0.000 0.531 184 Q N -2.458 117.412 119.800 0.116 0.000 2.493 184 Q HA -0.212 4.130 4.340 0.005 0.000 0.260 184 Q C 0.377 176.462 176.000 0.142 0.000 0.905 184 Q CA 0.786 56.674 55.803 0.142 0.000 1.140 184 Q CB -2.908 25.843 28.738 0.022 0.000 1.435 184 Q HN 0.631 nan 8.270 nan 0.000 0.581 185 C N 0.386 119.789 119.300 0.171 0.000 3.104 185 C HA 0.375 4.838 4.460 0.005 0.000 0.284 185 C C 1.079 176.213 174.990 0.240 0.000 1.326 185 C CA 0.469 59.504 59.018 0.028 0.000 1.725 185 C CB -0.081 27.740 27.740 0.134 0.000 2.156 185 C HN 0.581 nan 8.230 nan 0.000 0.638 186 S N -1.234 114.731 115.700 0.441 0.000 2.564 186 S HA 0.699 5.172 4.470 0.005 0.000 0.274 186 S C -1.179 173.694 174.600 0.455 0.000 1.124 186 S CA -0.470 57.958 58.200 0.379 0.000 0.869 186 S CB 1.125 64.327 63.200 0.003 0.000 1.105 186 S HN 0.214 nan 8.310 nan 0.000 0.472 187 c N 1.456 120.263 118.600 0.345 0.000 2.455 187 c HA 0.989 5.562 4.570 0.005 0.000 0.320 187 c C 0.922 175.171 174.090 0.265 0.000 1.226 187 c CA 0.165 56.647 56.329 0.256 0.000 1.569 187 c CB 0.745 43.316 42.510 0.103 0.000 2.200 187 c HN 1.226 nan 8.230 nan 0.000 0.491 188 G N 2.232 111.235 108.800 0.340 0.000 3.015 188 G HA2 0.642 4.604 3.960 0.005 0.000 0.281 188 G HA3 0.642 4.604 3.960 0.005 0.000 0.281 188 G C -0.788 174.254 174.900 0.237 0.000 1.386 188 G CA -0.473 44.868 45.100 0.402 0.000 0.959 188 G HN 0.518 nan 8.290 nan 0.000 0.522 189 I N 0.878 121.461 120.570 0.021 0.000 2.836 189 I HA 0.060 4.232 4.170 0.005 0.000 0.285 189 I C 0.121 175.775 176.117 -0.772 0.000 1.174 189 I CA -0.377 60.702 61.300 -0.368 0.000 1.405 189 I CB 1.230 39.129 38.000 -0.168 0.000 1.385 189 I HN 0.372 nan 8.210 nan 0.000 0.594 190 D N 5.256 125.389 120.400 -0.446 0.000 2.416 190 D HA 0.017 4.660 4.640 0.005 0.000 0.240 190 D C 0.256 176.457 176.300 -0.166 0.000 1.250 190 D CA 0.056 53.935 54.000 -0.202 0.000 0.967 190 D CB 0.033 40.806 40.800 -0.044 0.000 1.059 190 D HN 0.261 nan 8.370 nan 0.000 0.512 191 Y N 1.892 122.247 120.300 0.093 0.000 2.462 191 Y HA 0.091 4.644 4.550 0.005 0.000 0.261 191 Y C 1.167 177.041 175.900 -0.043 0.000 1.146 191 Y CA -0.258 57.862 58.100 0.033 0.000 1.283 191 Y CB -0.517 37.844 38.460 -0.165 0.000 1.090 191 Y HN 0.368 nan 8.280 nan 0.000 0.526 192 Y N 0.780 121.183 120.300 0.172 0.000 2.286 192 Y HA 0.021 4.575 4.550 0.005 0.000 0.293 192 Y C 1.294 177.135 175.900 -0.098 0.000 1.124 192 Y CA 0.736 58.819 58.100 -0.027 0.000 1.178 192 Y CB -0.165 38.212 38.460 -0.139 0.000 1.010 192 Y HN -0.017 nan 8.280 nan 0.000 0.536 193 T N -3.374 111.282 114.554 0.170 0.000 2.906 193 T HA 0.311 4.663 4.350 0.005 0.000 0.295 193 T C -2.313 172.495 174.700 0.180 0.000 1.075 193 T CA -2.287 59.903 62.100 0.150 0.000 1.005 193 T CB 2.559 71.535 68.868 0.181 0.000 1.136 193 T HN -0.256 nan 8.240 nan 0.000 0.498 194 P HA -0.033 nan 4.420 nan 0.000 0.221 194 P C 0.684 178.109 177.300 0.210 0.000 1.155 194 P CA 0.597 63.794 63.100 0.162 0.000 0.812 194 P CB -0.417 31.338 31.700 0.093 0.000 0.801 195 H N 1.610 120.731 119.070 0.085 0.000 2.000 195 H HA -0.133 4.426 4.556 0.004 0.000 0.321 195 H C 0.657 176.031 175.328 0.076 0.000 0.878 195 H CA 0.048 56.138 56.048 0.071 0.000 1.061 195 H CB -0.192 29.610 29.762 0.066 0.000 1.579 195 H HN 0.210 nan 8.280 nan 0.000 0.316 196 E N 2.478 122.662 120.200 -0.028 0.000 2.233 196 E HA -0.227 4.125 4.350 0.005 0.000 0.199 196 E C 1.507 178.061 176.600 -0.077 0.000 1.004 196 E CA 1.613 58.001 56.400 -0.020 0.000 0.819 196 E CB 0.033 29.724 29.700 -0.015 0.000 0.738 196 E HN 0.749 nan 8.360 nan 0.000 0.478 197 E N -0.016 120.031 120.200 -0.255 0.000 2.265 197 E HA -0.103 4.250 4.350 0.005 0.000 0.196 197 E C 1.657 178.217 176.600 -0.066 0.000 0.996 197 E CA 1.594 57.872 56.400 -0.204 0.000 0.832 197 E CB -0.195 29.309 29.700 -0.328 0.000 0.756 197 E HN 0.348 nan 8.360 nan 0.000 0.491 198 T N -2.492 112.072 114.554 0.017 0.000 3.132 198 T HA 0.151 4.503 4.350 0.005 0.000 0.274 198 T C 0.162 175.016 174.700 0.257 0.000 1.011 198 T CA -0.564 61.629 62.100 0.155 0.000 0.899 198 T CB -0.093 68.907 68.868 0.220 0.000 1.089 198 T HN -0.029 nan 8.240 nan 0.000 0.543 199 N N 2.509 121.337 118.700 0.213 0.000 2.714 199 N HA -0.180 4.563 4.740 0.005 0.000 0.252 199 N C 0.299 176.041 175.510 0.387 0.000 1.014 199 N CA 0.540 53.773 53.050 0.304 0.000 0.735 199 N CB -1.162 37.532 38.487 0.344 0.000 0.924 199 N HN 0.443 nan 8.380 nan 0.000 0.540 200 N N 1.322 120.187 118.700 0.275 0.000 2.011 200 N HA -0.193 4.550 4.740 0.005 0.000 0.199 200 N C 1.681 177.378 175.510 0.311 0.000 1.047 200 N CA 1.725 54.918 53.050 0.239 0.000 0.863 200 N CB -0.328 38.297 38.487 0.231 0.000 1.056 200 N HN 0.454 nan 8.380 nan 0.000 0.427 201 E N 0.515 120.931 120.200 0.360 0.000 2.086 201 E HA -0.208 4.145 4.350 0.005 0.000 0.205 201 E C 1.962 178.796 176.600 0.390 0.000 1.027 201 E CA 2.115 58.787 56.400 0.454 0.000 0.830 201 E CB -0.479 29.417 29.700 0.327 0.000 0.751 201 E HN 0.496 nan 8.360 nan 0.000 0.456 202 S N -0.990 114.944 115.700 0.390 0.000 2.423 202 S HA -0.149 4.324 4.470 0.005 0.000 0.231 202 S C 2.023 176.867 174.600 0.407 0.000 1.014 202 S CA 0.957 59.417 58.200 0.434 0.000 0.965 202 S CB -0.544 62.956 63.200 0.500 0.000 0.785 202 S HN 0.386 nan 8.310 nan 0.000 0.495 203 F N 2.302 122.273 119.950 0.035 0.000 2.187 203 F HA 0.107 4.637 4.527 0.005 0.000 0.295 203 F C 2.197 177.869 175.800 -0.214 0.000 1.091 203 F CA 0.902 58.567 58.000 -0.558 0.000 1.308 203 F CB -0.411 37.937 39.000 -1.087 0.000 1.030 203 F HN 0.049 nan 8.300 nan 0.000 0.487 204 V N 1.105 121.008 119.914 -0.018 0.000 2.332 204 V HA -0.337 3.785 4.120 0.005 0.000 0.248 204 V C 2.472 178.487 176.094 -0.131 0.000 1.055 204 V CA 1.692 63.874 62.300 -0.197 0.000 1.038 204 V CB -0.669 30.726 31.823 -0.713 0.000 0.651 204 V HN 0.335 nan 8.190 nan 0.000 0.450 205 I N -0.477 120.097 120.570 0.006 0.000 2.179 205 I HA -0.255 3.918 4.170 0.005 0.000 0.242 205 I C 2.460 178.643 176.117 0.110 0.000 1.088 205 I CA 2.141 63.529 61.300 0.147 0.000 1.357 205 I CB -1.296 36.837 38.000 0.220 0.000 1.051 205 I HN 0.473 nan 8.210 nan 0.000 0.409 206 Y N 1.630 121.874 120.300 -0.093 0.000 2.128 206 Y HA -0.298 4.254 4.550 0.005 0.000 0.284 206 Y C 2.795 178.574 175.900 -0.200 0.000 1.154 206 Y CA 2.048 60.071 58.100 -0.129 0.000 1.149 206 Y CB -0.449 37.889 38.460 -0.204 0.000 0.976 206 Y HN 0.049 nan 8.280 nan 0.000 0.505 207 M N -1.085 118.132 119.600 -0.637 0.000 2.065 207 M HA -0.227 4.255 4.480 0.005 0.000 0.259 207 M C 1.915 178.032 176.300 -0.306 0.000 1.071 207 M CA 2.203 57.125 55.300 -0.630 0.000 1.109 207 M CB -0.492 31.699 32.600 -0.682 0.000 1.313 207 M HN 0.342 nan 8.290 nan 0.000 0.408 208 F N -0.172 119.698 119.950 -0.132 0.000 2.171 208 F HA -0.170 4.361 4.527 0.006 0.000 0.300 208 F C 2.206 178.040 175.800 0.057 0.000 1.090 208 F CA 1.239 59.248 58.000 0.015 0.000 1.293 208 F CB -0.790 38.238 39.000 0.047 0.000 1.013 208 F HN -0.010 nan 8.300 nan 0.000 0.486 209 V N -1.493 118.510 119.914 0.150 0.000 2.331 209 V HA -0.161 3.962 4.120 0.005 0.000 0.242 209 V C 2.107 178.170 176.094 -0.052 0.000 1.034 209 V CA 1.291 63.631 62.300 0.067 0.000 1.027 209 V CB -0.435 31.433 31.823 0.076 0.000 0.667 209 V HN 0.081 nan 8.190 nan 0.000 0.457 210 V N -0.761 119.032 119.914 -0.201 0.000 2.649 210 V HA -0.041 4.081 4.120 0.005 0.000 0.248 210 V C 1.724 177.543 176.094 -0.459 0.000 1.054 210 V CA 1.238 63.330 62.300 -0.346 0.000 1.073 210 V CB -0.604 30.889 31.823 -0.549 0.000 0.699 210 V HN 0.612 nan 8.190 nan 0.000 0.463 211 H N -2.456 116.535 119.070 -0.133 0.000 2.487 211 H HA 0.280 4.839 4.556 0.005 0.000 0.290 211 H C 0.841 176.132 175.328 -0.061 0.000 1.081 211 H CA 0.148 56.162 56.048 -0.057 0.000 1.116 211 H CB 0.912 30.587 29.762 -0.145 0.000 1.560 211 H HN 0.478 nan 8.280 nan 0.000 0.548 212 F N -0.396 119.438 119.950 -0.192 0.000 1.772 212 F HA 0.064 4.593 4.527 0.004 0.000 0.237 212 F C 1.328 177.034 175.800 -0.157 0.000 1.224 212 F CA -0.160 57.755 58.000 -0.143 0.000 1.315 212 F CB -0.351 38.659 39.000 0.016 0.000 1.872 212 F HN -0.182 nan 8.300 nan 0.000 0.307 213 I N 2.139 122.598 120.570 -0.186 0.000 2.076 213 I HA -0.265 3.908 4.170 0.005 0.000 0.237 213 I C 2.494 178.455 176.117 -0.261 0.000 1.059 213 I CA 1.900 63.032 61.300 -0.280 0.000 1.317 213 I CB -1.388 36.564 38.000 -0.080 0.000 1.037 213 I HN 0.276 nan 8.210 nan 0.000 0.398 214 I N 0.927 121.391 120.570 -0.177 0.000 2.113 214 I HA -0.271 3.902 4.170 0.005 0.000 0.242 214 I C -0.276 175.699 176.117 -0.236 0.000 1.064 214 I CA 1.990 63.205 61.300 -0.141 0.000 1.320 214 I CB -1.852 36.122 38.000 -0.043 0.000 1.028 214 I HN 0.160 nan 8.210 nan 0.000 0.406 215 P HA -0.185 nan 4.420 nan 0.000 0.216 215 P C 1.934 178.988 177.300 -0.410 0.000 1.153 215 P CA 1.535 64.254 63.100 -0.635 0.000 0.858 215 P CB -0.009 31.030 31.700 -1.102 0.000 0.789 216 L N -1.617 119.351 121.223 -0.425 0.000 2.093 216 L HA -0.153 4.190 4.340 0.005 0.000 0.208 216 L C 2.424 179.199 176.870 -0.159 0.000 1.085 216 L CA 1.255 55.889 54.840 -0.343 0.000 0.755 216 L CB -0.726 41.035 42.059 -0.495 0.000 0.904 216 L HN -0.036 nan 8.230 nan 0.000 0.435 217 I N -0.756 119.737 120.570 -0.129 0.000 2.127 217 I HA -0.297 3.876 4.170 0.005 0.000 0.241 217 I C 2.503 178.671 176.117 0.085 0.000 1.075 217 I CA 1.274 62.586 61.300 0.020 0.000 1.334 217 I CB -0.291 37.700 38.000 -0.014 0.000 1.040 217 I HN 0.012 nan 8.210 nan 0.000 0.405 218 V N 1.312 121.224 119.914 -0.002 0.000 2.287 218 V HA -0.311 3.812 4.120 0.005 0.000 0.248 218 V C 2.290 178.443 176.094 0.099 0.000 1.053 218 V CA 2.067 64.384 62.300 0.028 0.000 1.027 218 V CB -0.482 31.343 31.823 0.003 0.000 0.646 218 V HN 0.343 nan 8.190 nan 0.000 0.447 219 I N -1.060 119.533 120.570 0.038 0.000 2.226 219 I HA -0.239 3.934 4.170 0.005 0.000 0.245 219 I C 2.341 178.557 176.117 0.164 0.000 1.100 219 I CA 1.668 63.004 61.300 0.060 0.000 1.374 219 I CB -0.475 37.505 38.000 -0.034 0.000 1.057 219 I HN 0.311 nan 8.210 nan 0.000 0.413 220 F N 1.557 121.499 119.950 -0.013 0.000 2.126 220 F HA -0.289 4.240 4.527 0.003 0.000 0.299 220 F C 2.245 178.099 175.800 0.090 0.000 1.096 220 F CA 1.276 59.284 58.000 0.014 0.000 1.255 220 F CB -0.713 38.266 39.000 -0.034 0.000 0.997 220 F HN 0.041 nan 8.300 nan 0.000 0.479 221 F N 0.256 120.149 119.950 -0.096 0.000 2.075 221 F HA -0.238 4.291 4.527 0.004 0.000 0.297 221 F C 2.466 178.098 175.800 -0.280 0.000 1.113 221 F CA 2.025 59.873 58.000 -0.253 0.000 1.218 221 F CB -1.092 37.792 39.000 -0.194 0.000 0.984 221 F HN 0.030 nan 8.300 nan 0.000 0.472 222 C N -0.182 119.054 119.300 -0.108 0.000 2.413 222 C HA -0.213 4.250 4.460 0.005 0.000 0.276 222 C C 2.572 177.448 174.990 -0.191 0.000 1.248 222 C CA 1.247 60.116 59.018 -0.247 0.000 1.742 222 C CB -1.803 25.935 27.740 -0.003 0.000 2.017 222 C HN 0.701 nan 8.230 nan 0.000 0.481 223 Y N 2.155 122.350 120.300 -0.174 0.000 2.274 223 Y HA -0.043 4.510 4.550 0.004 0.000 0.290 223 Y C 2.292 178.061 175.900 -0.218 0.000 1.145 223 Y CA 1.600 59.628 58.100 -0.121 0.000 1.203 223 Y CB -0.661 37.793 38.460 -0.011 0.000 0.984 223 Y HN 0.241 nan 8.280 nan 0.000 0.533 224 G N -0.123 108.480 108.800 -0.329 0.000 2.433 224 G HA2 -0.233 3.730 3.960 0.005 0.000 0.216 224 G HA3 -0.233 3.730 3.960 0.005 0.000 0.216 224 G C 1.411 176.060 174.900 -0.420 0.000 1.186 224 G CA 0.792 45.620 45.100 -0.453 0.000 0.779 224 G HN 0.365 nan 8.290 nan 0.000 0.543 225 Q N -0.139 119.344 119.800 -0.529 0.000 2.226 225 Q HA 0.015 4.358 4.340 0.005 0.000 0.204 225 Q C 2.658 178.601 176.000 -0.095 0.000 0.975 225 Q CA 0.762 56.363 55.803 -0.336 0.000 0.866 225 Q CB -0.204 28.264 28.738 -0.450 0.000 0.915 225 Q HN 0.460 nan 8.270 nan 0.000 0.440 226 L N -0.837 120.290 121.223 -0.160 0.000 2.131 226 L HA -0.089 4.254 4.340 0.005 0.000 0.206 226 L C 2.354 179.124 176.870 -0.166 0.000 1.087 226 L CA 0.479 55.250 54.840 -0.116 0.000 0.767 226 L CB -0.286 41.701 42.059 -0.119 0.000 0.917 226 L HN -0.047 nan 8.230 nan 0.000 0.441 227 V N -0.735 118.996 119.914 -0.305 0.000 2.295 227 V HA -0.312 3.811 4.120 0.005 0.000 0.246 227 V C 2.232 178.256 176.094 -0.118 0.000 1.049 227 V CA 1.882 64.017 62.300 -0.275 0.000 1.024 227 V CB -0.518 31.064 31.823 -0.401 0.000 0.648 227 V HN 0.353 nan 8.190 nan 0.000 0.447 228 F N 1.180 121.003 119.950 -0.212 0.000 2.043 228 F HA -0.266 4.264 4.527 0.004 0.000 0.297 228 F C 2.529 178.266 175.800 -0.107 0.000 1.121 228 F CA 2.589 60.501 58.000 -0.147 0.000 1.199 228 F CB -0.693 38.214 39.000 -0.154 0.000 0.968 228 F HN 0.091 nan 8.300 nan 0.000 0.478 229 T N -0.029 114.570 114.554 0.075 0.000 2.674 229 T HA -0.159 4.193 4.350 0.005 0.000 0.265 229 T C 2.049 176.698 174.700 -0.086 0.000 1.039 229 T CA 1.679 63.778 62.100 -0.003 0.000 1.150 229 T CB -0.651 68.260 68.868 0.073 0.000 0.864 229 T HN 0.110 nan 8.240 nan 0.000 0.427 230 V N 1.519 121.386 119.914 -0.078 0.000 2.982 230 V HA -0.137 3.986 4.120 0.005 0.000 0.265 230 V C 2.161 178.189 176.094 -0.109 0.000 1.122 230 V CA 1.456 63.707 62.300 -0.081 0.000 1.143 230 V CB -0.542 31.235 31.823 -0.076 0.000 0.726 230 V HN 0.309 nan 8.190 nan 0.000 0.507 231 K N 0.838 121.139 120.400 -0.166 0.000 2.159 231 K HA 0.051 4.374 4.320 0.005 0.000 0.210 231 K C 1.852 178.308 176.600 -0.240 0.000 1.026 231 K CA 1.363 57.528 56.287 -0.203 0.000 0.959 231 K CB 0.045 32.394 32.500 -0.251 0.000 0.890 231 K HN 0.304 nan 8.250 nan 0.000 0.459 232 E N -1.644 118.328 120.200 -0.381 0.000 2.715 232 E HA 0.263 4.616 4.350 0.005 0.000 0.224 232 E C -0.106 176.326 176.600 -0.279 0.000 0.962 232 E CA 0.242 56.444 56.400 -0.331 0.000 1.145 232 E CB 0.857 30.332 29.700 -0.374 0.000 1.083 232 E HN 0.295 nan 8.360 nan 0.000 0.506 233 A N -0.085 122.591 122.820 -0.241 0.000 2.431 233 A HA 0.540 4.862 4.320 0.005 0.000 0.239 233 A C 1.539 179.111 177.584 -0.021 0.000 1.230 233 A CA 0.616 52.623 52.037 -0.051 0.000 0.928 233 A CB 0.428 19.515 19.000 0.145 0.000 1.006 233 A HN 0.210 nan 8.150 nan 0.000 0.520 234 A N -0.936 121.850 122.820 -0.055 0.000 2.192 234 A HA 0.590 4.913 4.320 0.005 0.000 0.208 234 A C 1.943 179.504 177.584 -0.039 0.000 1.220 234 A CA 0.974 52.989 52.037 -0.036 0.000 0.900 234 A CB -0.318 18.659 19.000 -0.038 0.000 0.937 234 A HN 0.848 nan 8.150 nan 0.000 0.487 235 A N -0.442 122.346 122.820 -0.053 0.000 2.209 235 A HA -0.012 4.311 4.320 0.005 0.000 0.212 235 A C 1.739 179.304 177.584 -0.033 0.000 1.158 235 A CA 1.190 53.200 52.037 -0.045 0.000 0.742 235 A CB -0.276 18.690 19.000 -0.056 0.000 0.790 235 A HN 0.576 nan 8.150 nan 0.000 0.472 236 Q N -1.382 118.400 119.800 -0.029 0.000 2.281 236 Q HA 0.097 4.439 4.340 0.005 0.000 0.215 236 Q C 0.881 176.875 176.000 -0.010 0.000 0.867 236 Q CA 0.002 55.795 55.803 -0.017 0.000 0.940 236 Q CB 0.445 29.176 28.738 -0.012 0.000 1.111 236 Q HN 0.482 nan 8.270 nan 0.000 0.513 237 Q N 0.230 120.023 119.800 -0.012 0.000 2.319 237 Q HA 0.064 4.407 4.340 0.005 0.000 0.202 237 Q C -0.216 175.778 176.000 -0.010 0.000 0.896 237 Q CA 0.188 55.986 55.803 -0.008 0.000 0.942 237 Q CB 0.656 29.389 28.738 -0.008 0.000 1.083 237 Q HN 0.362 nan 8.270 nan 0.000 0.510 238 Q N 0.593 120.385 119.800 -0.013 0.000 2.437 238 Q HA -0.210 4.133 4.340 0.005 0.000 0.274 238 Q C -0.910 175.083 176.000 -0.011 0.000 1.165 238 Q CA 0.526 56.322 55.803 -0.012 0.000 0.925 238 Q CB -1.542 27.191 28.738 -0.009 0.000 1.327 238 Q HN 0.462 nan 8.270 nan 0.000 0.505 239 E N 1.502 121.694 120.200 -0.013 0.000 2.463 239 E HA 0.070 4.423 4.350 0.005 0.000 0.248 239 E C 0.360 176.954 176.600 -0.010 0.000 1.106 239 E CA 0.301 56.694 56.400 -0.012 0.000 0.946 239 E CB 0.233 29.924 29.700 -0.014 0.000 0.971 239 E HN 0.327 nan 8.360 nan 0.000 0.478 240 S N 2.206 117.901 115.700 -0.007 0.000 2.546 240 S HA 0.056 4.529 4.470 0.005 0.000 0.290 240 S C 1.302 175.899 174.600 -0.005 0.000 1.290 240 S CA -0.200 57.996 58.200 -0.006 0.000 1.069 240 S CB 1.529 64.726 63.200 -0.004 0.000 0.846 240 S HN 0.586 nan 8.310 nan 0.000 0.495 241 A N 3.549 126.366 122.820 -0.005 0.000 2.139 241 A HA -0.071 4.252 4.320 0.005 0.000 0.221 241 A C 2.149 179.732 177.584 -0.001 0.000 1.159 241 A CA 1.967 54.001 52.037 -0.004 0.000 0.662 241 A CB -1.345 17.652 19.000 -0.005 0.000 0.796 241 A HN 0.892 nan 8.150 nan 0.000 0.463 242 T N -0.950 113.604 114.554 0.000 0.000 2.896 242 T HA -0.055 4.298 4.350 0.005 0.000 0.263 242 T C 1.982 176.685 174.700 0.005 0.000 1.050 242 T CA 1.785 63.886 62.100 0.003 0.000 1.140 242 T CB -0.211 68.659 68.868 0.003 0.000 0.877 242 T HN 0.565 nan 8.240 nan 0.000 0.457 243 T N 1.786 116.342 114.554 0.003 0.000 2.894 243 T HA -0.005 4.348 4.350 0.005 0.000 0.258 243 T C 2.089 176.792 174.700 0.005 0.000 1.043 243 T CA 0.677 62.780 62.100 0.005 0.000 1.141 243 T CB -0.195 68.674 68.868 0.002 0.000 0.873 243 T HN 0.329 nan 8.240 nan 0.000 0.449 244 Q N 0.739 120.539 119.800 0.001 0.000 2.152 244 Q HA -0.162 4.181 4.340 0.005 0.000 0.206 244 Q C 2.280 178.283 176.000 0.005 0.000 0.985 244 Q CA 1.330 57.133 55.803 0.000 0.000 0.863 244 Q CB -0.134 28.601 28.738 -0.005 0.000 0.904 244 Q HN 0.394 nan 8.270 nan 0.000 0.422 245 K N -0.571 119.833 120.400 0.007 0.000 2.283 245 K HA -0.088 4.234 4.320 0.005 0.000 0.202 245 K C 1.565 178.175 176.600 0.017 0.000 1.048 245 K CA 0.989 57.283 56.287 0.011 0.000 0.948 245 K CB 0.085 32.591 32.500 0.009 0.000 0.742 245 K HN 0.150 nan 8.250 nan 0.000 0.458 246 A N 0.136 122.966 122.820 0.017 0.000 2.115 246 A HA 0.061 4.384 4.320 0.005 0.000 0.211 246 A C 1.374 178.974 177.584 0.027 0.000 1.169 246 A CA 0.276 52.327 52.037 0.024 0.000 0.787 246 A CB 0.183 19.197 19.000 0.024 0.000 0.858 246 A HN 0.164 nan 8.150 nan 0.000 0.474 247 E N -0.225 119.987 120.200 0.019 0.000 2.474 247 E HA 0.013 4.366 4.350 0.005 0.000 0.194 247 E C 1.411 178.021 176.600 0.018 0.000 1.041 247 E CA 0.339 56.748 56.400 0.016 0.000 0.874 247 E CB 0.248 29.951 29.700 0.006 0.000 0.914 247 E HN 0.630 nan 8.360 nan 0.000 0.498 248 K N 0.993 121.405 120.400 0.019 0.000 2.284 248 K HA -0.024 4.299 4.320 0.005 0.000 0.198 248 K C 1.931 178.550 176.600 0.032 0.000 1.048 248 K CA 0.234 56.533 56.287 0.021 0.000 0.987 248 K CB 0.421 32.930 32.500 0.014 0.000 0.800 248 K HN -0.023 nan 8.250 nan 0.000 0.486 249 E N 0.529 120.751 120.200 0.036 0.000 2.017 249 E HA -0.174 4.178 4.350 0.005 0.000 0.193 249 E C 1.737 178.371 176.600 0.058 0.000 0.997 249 E CA 1.595 58.023 56.400 0.047 0.000 0.804 249 E CB 0.078 29.807 29.700 0.048 0.000 0.757 249 E HN 0.052 nan 8.360 nan 0.000 0.448 250 V N 0.998 120.946 119.914 0.056 0.000 2.343 250 V HA -0.248 3.874 4.120 0.005 0.000 0.247 250 V C 2.462 178.588 176.094 0.054 0.000 1.051 250 V CA 2.190 64.527 62.300 0.062 0.000 1.036 250 V CB -0.838 31.017 31.823 0.054 0.000 0.654 250 V HN 0.378 nan 8.190 nan 0.000 0.451 251 T N -0.682 113.898 114.554 0.043 0.000 2.777 251 T HA -0.174 4.178 4.350 0.005 0.000 0.266 251 T C 2.109 176.845 174.700 0.060 0.000 1.040 251 T CA 1.397 63.523 62.100 0.044 0.000 1.141 251 T CB -0.224 68.662 68.868 0.031 0.000 0.868 251 T HN 0.360 nan 8.240 nan 0.000 0.444 252 R N 0.358 120.893 120.500 0.059 0.000 2.091 252 R HA 0.001 4.344 4.340 0.005 0.000 0.238 252 R C 2.544 178.890 176.300 0.076 0.000 1.136 252 R CA 1.445 57.585 56.100 0.067 0.000 0.959 252 R CB -0.340 29.995 30.300 0.059 0.000 0.856 252 R HN 0.377 nan 8.270 nan 0.000 0.437 253 M N 0.270 119.917 119.600 0.078 0.000 2.086 253 M HA -0.179 4.304 4.480 0.005 0.000 0.261 253 M C 1.926 178.278 176.300 0.086 0.000 1.067 253 M CA 1.605 56.959 55.300 0.091 0.000 1.116 253 M CB 0.097 32.761 32.600 0.106 0.000 1.348 253 M HN 0.022 nan 8.290 nan 0.000 0.407 254 V N 0.873 120.831 119.914 0.074 0.000 2.343 254 V HA -0.307 3.816 4.120 0.005 0.000 0.247 254 V C 2.276 178.417 176.094 0.078 0.000 1.051 254 V CA 1.956 64.296 62.300 0.066 0.000 1.036 254 V CB -0.695 31.160 31.823 0.052 0.000 0.654 254 V HN 0.521 nan 8.190 nan 0.000 0.451 255 I N -0.436 120.188 120.570 0.090 0.000 2.208 255 I HA -0.249 3.924 4.170 0.005 0.000 0.245 255 I C 2.352 178.519 176.117 0.082 0.000 1.097 255 I CA 1.393 62.752 61.300 0.099 0.000 1.363 255 I CB -0.358 37.720 38.000 0.129 0.000 1.051 255 I HN 0.230 nan 8.210 nan 0.000 0.413 256 I N 0.348 120.969 120.570 0.084 0.000 2.226 256 I HA -0.289 3.884 4.170 0.005 0.000 0.245 256 I C 2.566 178.740 176.117 0.095 0.000 1.100 256 I CA 1.870 63.218 61.300 0.080 0.000 1.374 256 I CB -0.876 37.174 38.000 0.084 0.000 1.057 256 I HN 0.295 nan 8.210 nan 0.000 0.413 257 M N -0.337 119.335 119.600 0.120 0.000 2.159 257 M HA -0.161 4.321 4.480 0.005 0.000 0.263 257 M C 2.297 178.707 176.300 0.183 0.000 1.063 257 M CA 1.285 56.690 55.300 0.176 0.000 1.110 257 M CB -0.362 32.326 32.600 0.147 0.000 1.374 257 M HN 0.017 nan 8.290 nan 0.000 0.411 258 V N 0.411 120.393 119.914 0.114 0.000 2.379 258 V HA -0.222 3.901 4.120 0.005 0.000 0.245 258 V C 2.155 178.324 176.094 0.126 0.000 1.044 258 V CA 1.531 63.886 62.300 0.091 0.000 1.036 258 V CB -0.499 31.340 31.823 0.027 0.000 0.664 258 V HN 0.435 nan 8.190 nan 0.000 0.453 259 I N 0.557 121.175 120.570 0.081 0.000 2.252 259 I HA -0.189 3.984 4.170 0.005 0.000 0.245 259 I C 2.692 178.836 176.117 0.045 0.000 1.102 259 I CA 1.366 62.700 61.300 0.057 0.000 1.385 259 I CB -0.597 37.421 38.000 0.030 0.000 1.064 259 I HN 0.283 nan 8.210 nan 0.000 0.414 260 A N 0.794 123.613 122.820 -0.002 0.000 1.940 260 A HA -0.273 4.049 4.320 0.005 0.000 0.219 260 A C 2.233 179.667 177.584 -0.250 0.000 1.176 260 A CA 1.523 53.429 52.037 -0.219 0.000 0.631 260 A CB -0.976 17.803 19.000 -0.367 0.000 0.814 260 A HN 0.475 nan 8.150 nan 0.000 0.446 261 F N 0.513 120.429 119.950 -0.056 0.000 2.134 261 F HA -0.107 4.422 4.527 0.004 0.000 0.299 261 F C 1.839 177.776 175.800 0.228 0.000 1.097 261 F CA 1.642 59.764 58.000 0.204 0.000 1.264 261 F CB -0.202 38.950 39.000 0.252 0.000 1.001 261 F HN 0.139 nan 8.300 nan 0.000 0.479 262 L N -0.245 121.184 121.223 0.343 0.000 2.093 262 L HA -0.195 4.148 4.340 0.005 0.000 0.208 262 L C 2.469 179.409 176.870 0.118 0.000 1.085 262 L CA 1.115 56.110 54.840 0.259 0.000 0.755 262 L CB -0.621 41.557 42.059 0.198 0.000 0.904 262 L HN 0.180 nan 8.230 nan 0.000 0.435 263 I N -0.864 119.736 120.570 0.050 0.000 2.252 263 I HA -0.350 3.823 4.170 0.005 0.000 0.245 263 I C 2.790 178.971 176.117 0.107 0.000 1.102 263 I CA 1.111 62.444 61.300 0.056 0.000 1.385 263 I CB -0.223 37.786 38.000 0.014 0.000 1.064 263 I HN 0.454 nan 8.210 nan 0.000 0.414 264 C N 0.019 119.247 119.300 -0.120 0.000 2.466 264 C HA -0.146 4.317 4.460 0.005 0.000 0.278 264 C C 2.452 177.184 174.990 -0.430 0.000 1.288 264 C CA 0.409 59.187 59.018 -0.400 0.000 1.722 264 C CB -1.079 26.301 27.740 -0.599 0.000 2.017 264 C HN 0.649 nan 8.230 nan 0.000 0.488 265 W N -0.634 120.505 121.300 -0.268 0.000 2.808 265 W HA 0.281 4.944 4.660 0.004 0.000 0.266 265 W C 2.053 178.549 176.519 -0.037 0.000 1.247 265 W CA -0.414 56.798 57.345 -0.222 0.000 1.440 265 W CB -0.478 28.640 29.460 -0.571 0.000 1.040 265 W HN 0.066 nan 8.180 nan 0.000 0.606 266 L N 1.300 122.650 121.223 0.211 0.000 2.043 266 L HA -0.163 4.180 4.340 0.005 0.000 0.212 266 L C -0.491 176.438 176.870 0.098 0.000 1.075 266 L CA 2.161 57.102 54.840 0.170 0.000 0.752 266 L CB -2.200 39.953 42.059 0.156 0.000 0.891 266 L HN -0.165 nan 8.230 nan 0.000 0.432 267 P HA -0.239 nan 4.420 nan 0.000 0.215 267 P C 1.559 178.880 177.300 0.035 0.000 1.153 267 P CA 1.393 64.517 63.100 0.040 0.000 0.853 267 P CB -0.166 31.562 31.700 0.047 0.000 0.788 268 Y N 0.623 120.921 120.300 -0.004 0.000 2.163 268 Y HA -0.149 4.404 4.550 0.005 0.000 0.288 268 Y C 2.389 178.272 175.900 -0.028 0.000 1.136 268 Y CA 1.494 59.592 58.100 -0.004 0.000 1.147 268 Y CB -1.106 37.405 38.460 0.085 0.000 0.987 268 Y HN -0.136 nan 8.280 nan 0.000 0.509 269 A N 0.326 123.163 122.820 0.029 0.000 1.859 269 A HA -0.221 4.102 4.320 0.005 0.000 0.217 269 A C 2.541 180.073 177.584 -0.087 0.000 1.198 269 A CA 2.270 54.258 52.037 -0.082 0.000 0.629 269 A CB -1.808 17.066 19.000 -0.210 0.000 0.830 269 A HN 0.605 nan 8.150 nan 0.000 0.446 270 G N -0.843 107.908 108.800 -0.081 0.000 2.446 270 G HA2 -0.167 3.796 3.960 0.005 0.000 0.217 270 G HA3 -0.167 3.796 3.960 0.005 0.000 0.217 270 G C 1.532 176.391 174.900 -0.068 0.000 1.168 270 G CA 1.414 46.481 45.100 -0.054 0.000 0.771 270 G HN 0.380 nan 8.290 nan 0.000 0.551 271 V N 1.504 121.271 119.914 -0.245 0.000 2.407 271 V HA -0.114 4.009 4.120 0.005 0.000 0.248 271 V C 3.313 179.185 176.094 -0.369 0.000 1.055 271 V CA 1.968 64.011 62.300 -0.428 0.000 1.049 271 V CB -0.813 30.538 31.823 -0.788 0.000 0.662 271 V HN 0.506 nan 8.190 nan 0.000 0.455 272 A N -0.385 122.125 122.820 -0.517 0.000 1.877 272 A HA -0.258 4.065 4.320 0.005 0.000 0.216 272 A C 2.125 179.516 177.584 -0.322 0.000 1.186 272 A CA 2.103 53.695 52.037 -0.742 0.000 0.620 272 A CB -0.784 17.472 19.000 -1.240 0.000 0.822 272 A HN 0.509 nan 8.150 nan 0.000 0.443 273 F N -1.077 118.736 119.950 -0.229 0.000 2.171 273 F HA -0.182 4.348 4.527 0.004 0.000 0.300 273 F C 2.107 177.900 175.800 -0.010 0.000 1.090 273 F CA 1.906 59.772 58.000 -0.223 0.000 1.293 273 F CB -0.426 38.296 39.000 -0.464 0.000 1.013 273 F HN 0.399 nan 8.300 nan 0.000 0.486 274 Y N 0.751 121.062 120.300 0.018 0.000 2.070 274 Y HA -0.227 4.325 4.550 0.004 0.000 0.279 274 Y C 2.297 178.215 175.900 0.030 0.000 1.134 274 Y CA 2.162 60.282 58.100 0.032 0.000 1.113 274 Y CB -0.753 37.718 38.460 0.018 0.000 0.981 274 Y HN 0.060 nan 8.280 nan 0.000 0.487 275 I N -0.661 119.908 120.570 -0.002 0.000 2.145 275 I HA -0.381 3.792 4.170 0.005 0.000 0.244 275 I C 2.294 178.363 176.117 -0.078 0.000 1.075 275 I CA 1.903 63.130 61.300 -0.122 0.000 1.332 275 I CB -0.649 37.137 38.000 -0.356 0.000 1.033 275 I HN 0.279 nan 8.210 nan 0.000 0.410 276 F N 1.990 121.795 119.950 -0.242 0.000 2.202 276 F HA -0.228 4.301 4.527 0.004 0.000 0.301 276 F C 2.493 178.128 175.800 -0.276 0.000 1.082 276 F CA 1.902 59.776 58.000 -0.210 0.000 1.313 276 F CB -0.449 38.429 39.000 -0.203 0.000 1.024 276 F HN 0.122 nan 8.300 nan 0.000 0.495 277 T N -3.727 110.578 114.554 -0.415 0.000 3.186 277 T HA 0.164 4.517 4.350 0.005 0.000 0.257 277 T C -0.099 174.202 174.700 -0.664 0.000 1.029 277 T CA 0.134 61.899 62.100 -0.559 0.000 0.916 277 T CB -0.605 67.940 68.868 -0.539 0.000 1.041 277 T HN 0.384 nan 8.240 nan 0.000 0.562 278 H N 0.421 119.240 119.070 -0.417 0.000 3.064 278 H HA 0.310 4.869 4.556 0.004 0.000 0.232 278 H C -0.275 174.999 175.328 -0.091 0.000 1.308 278 H CA -0.786 55.076 56.048 -0.310 0.000 1.010 278 H CB 0.068 29.488 29.762 -0.571 0.000 2.408 278 H HN 0.369 nan 8.280 nan 0.000 0.599 279 Q N 0.321 120.092 119.800 -0.049 0.000 2.304 279 Q HA 0.213 4.556 4.340 0.005 0.000 0.301 279 Q C 1.048 177.091 176.000 0.071 0.000 1.063 279 Q CA 1.332 57.150 55.803 0.026 0.000 0.947 279 Q CB 0.688 29.386 28.738 -0.067 0.000 1.201 279 Q HN 0.772 nan 8.270 nan 0.000 0.389 280 G N 1.427 110.299 108.800 0.120 0.000 2.267 280 G HA2 -0.355 3.608 3.960 0.005 0.000 0.257 280 G HA3 -0.355 3.608 3.960 0.005 0.000 0.257 280 G C 0.349 175.310 174.900 0.102 0.000 0.998 280 G CA 0.301 45.484 45.100 0.138 0.000 0.620 280 G HN 0.827 nan 8.290 nan 0.000 0.529 281 S N 0.137 115.934 115.700 0.162 0.000 2.580 281 S HA 0.387 4.860 4.470 0.005 0.000 0.266 281 S C -0.040 174.601 174.600 0.069 0.000 1.354 281 S CA 0.330 58.637 58.200 0.179 0.000 1.008 281 S CB 1.420 64.811 63.200 0.318 0.000 0.898 281 S HN 0.261 nan 8.310 nan 0.000 0.555 282 D N 1.635 122.084 120.400 0.082 0.000 2.402 282 D HA 0.411 5.054 4.640 0.005 0.000 0.235 282 D C -0.880 175.479 176.300 0.098 0.000 1.226 282 D CA -0.269 53.734 54.000 0.005 0.000 0.918 282 D CB -0.786 40.021 40.800 0.012 0.000 1.043 282 D HN 0.462 nan 8.370 nan 0.000 0.506 283 F N 0.403 120.431 119.950 0.129 0.000 2.578 283 F HA 0.745 5.274 4.527 0.005 0.000 0.311 283 F C 0.247 176.168 175.800 0.202 0.000 1.094 283 F CA -1.461 56.590 58.000 0.084 0.000 0.923 283 F CB 0.706 39.763 39.000 0.093 0.000 1.230 283 F HN 0.111 nan 8.300 nan 0.000 0.450 284 G N 0.891 109.936 108.800 0.408 0.000 2.547 284 G HA2 0.512 4.475 3.960 0.005 0.000 0.291 284 G HA3 0.512 4.475 3.960 0.005 0.000 0.291 284 G C -2.032 173.141 174.900 0.455 0.000 1.211 284 G CA -1.706 43.612 45.100 0.363 0.000 0.950 284 G HN 0.555 nan 8.290 nan 0.000 0.504 285 P HA -0.022 nan 4.420 nan 0.000 0.226 285 P C 1.558 178.962 177.300 0.175 0.000 1.153 285 P CA 0.758 64.001 63.100 0.238 0.000 0.777 285 P CB 0.289 32.041 31.700 0.087 0.000 0.794 286 I N -1.992 118.667 120.570 0.149 0.000 3.059 286 I HA -0.121 4.052 4.170 0.005 0.000 0.270 286 I C 2.235 178.462 176.117 0.183 0.000 1.238 286 I CA 0.464 61.812 61.300 0.081 0.000 1.478 286 I CB -0.621 37.392 38.000 0.023 0.000 1.097 286 I HN -0.185 nan 8.210 nan 0.000 0.455 287 F N 1.611 121.619 119.950 0.097 0.000 2.126 287 F HA -0.256 4.274 4.527 0.004 0.000 0.299 287 F C 2.220 178.051 175.800 0.053 0.000 1.096 287 F CA 1.787 59.824 58.000 0.062 0.000 1.255 287 F CB -0.091 38.967 39.000 0.097 0.000 0.997 287 F HN 0.073 nan 8.300 nan 0.000 0.479 288 M N -1.022 118.604 119.600 0.044 0.000 2.514 288 M HA 0.093 4.576 4.480 0.005 0.000 0.258 288 M C 1.766 178.157 176.300 0.151 0.000 1.159 288 M CA 1.030 56.326 55.300 -0.007 0.000 1.116 288 M CB -0.716 31.980 32.600 0.159 0.000 1.333 288 M HN -0.052 nan 8.290 nan 0.000 0.487 289 T N 1.293 115.936 114.554 0.148 0.000 2.684 289 T HA -0.101 4.252 4.350 0.005 0.000 0.267 289 T C 1.738 176.522 174.700 0.140 0.000 1.036 289 T CA 1.789 63.980 62.100 0.153 0.000 1.148 289 T CB -0.242 68.585 68.868 -0.068 0.000 0.863 289 T HN 0.256 nan 8.240 nan 0.000 0.436 290 I N 1.462 122.045 120.570 0.022 0.000 2.142 290 I HA -0.058 4.114 4.170 0.005 0.000 0.240 290 I C -0.602 175.564 176.117 0.082 0.000 1.078 290 I CA 1.251 62.545 61.300 -0.010 0.000 1.343 290 I CB -2.652 35.305 38.000 -0.071 0.000 1.046 290 I HN 0.185 nan 8.210 nan 0.000 0.405 291 P HA -0.087 nan 4.420 nan 0.000 0.216 291 P C 1.768 179.206 177.300 0.229 0.000 1.153 291 P CA 1.986 65.175 63.100 0.148 0.000 0.848 291 P CB 0.011 31.754 31.700 0.071 0.000 0.787 292 A N -0.967 122.026 122.820 0.288 0.000 1.851 292 A HA -0.209 4.114 4.320 0.005 0.000 0.216 292 A C 1.984 179.528 177.584 -0.066 0.000 1.195 292 A CA 1.684 53.803 52.037 0.136 0.000 0.622 292 A CB -1.880 17.284 19.000 0.274 0.000 0.831 292 A HN 0.073 nan 8.150 nan 0.000 0.444 293 F N -1.462 118.473 119.950 -0.025 0.000 2.216 293 F HA -0.071 4.459 4.527 0.004 0.000 0.300 293 F C 1.957 177.773 175.800 0.028 0.000 1.085 293 F CA 1.139 59.123 58.000 -0.026 0.000 1.326 293 F CB -0.633 38.276 39.000 -0.152 0.000 1.027 293 F HN 0.363 nan 8.300 nan 0.000 0.497 294 F N 0.950 120.897 119.950 -0.004 0.000 2.146 294 F HA -0.097 4.432 4.527 0.004 0.000 0.298 294 F C 2.323 178.020 175.800 -0.172 0.000 1.096 294 F CA 1.127 59.100 58.000 -0.045 0.000 1.275 294 F CB -0.868 38.076 39.000 -0.093 0.000 1.008 294 F HN -0.095 nan 8.300 nan 0.000 0.480 295 A N 0.447 122.979 122.820 -0.479 0.000 2.024 295 A HA -0.228 4.094 4.320 0.005 0.000 0.220 295 A C 2.114 179.185 177.584 -0.855 0.000 1.164 295 A CA 1.698 53.115 52.037 -1.033 0.000 0.643 295 A CB -0.810 17.386 19.000 -1.340 0.000 0.806 295 A HN 0.520 nan 8.150 nan 0.000 0.451 296 K N 0.011 120.131 120.400 -0.467 0.000 2.574 296 K HA -0.063 4.260 4.320 0.005 0.000 0.193 296 K C 1.534 178.043 176.600 -0.151 0.000 1.035 296 K CA 1.252 57.393 56.287 -0.244 0.000 0.982 296 K CB -0.361 31.880 32.500 -0.432 0.000 0.795 296 K HN 0.734 nan 8.250 nan 0.000 0.491 297 T N -1.705 112.696 114.554 -0.255 0.000 3.160 297 T HA -0.054 4.299 4.350 0.005 0.000 0.257 297 T C 1.809 176.504 174.700 -0.010 0.000 1.147 297 T CA 0.848 62.863 62.100 -0.141 0.000 1.064 297 T CB -0.189 68.550 68.868 -0.214 0.000 0.949 297 T HN 0.143 nan 8.240 nan 0.000 0.526 298 S N 1.401 117.069 115.700 -0.053 0.000 2.474 298 S HA 0.174 4.647 4.470 0.005 0.000 0.235 298 S C 2.174 176.681 174.600 -0.154 0.000 0.997 298 S CA 0.421 58.609 58.200 -0.019 0.000 0.949 298 S CB -0.561 62.776 63.200 0.229 0.000 0.766 298 S HN 0.697 nan 8.310 nan 0.000 0.517 299 A N 0.474 123.292 122.820 -0.004 0.000 2.208 299 A HA 0.449 4.772 4.320 0.005 0.000 0.209 299 A C 1.849 179.398 177.584 -0.057 0.000 1.161 299 A CA 0.647 52.675 52.037 -0.014 0.000 0.782 299 A CB -0.151 18.913 19.000 0.107 0.000 0.816 299 A HN 0.449 nan 8.150 nan 0.000 0.477 300 V N -1.866 117.998 119.914 -0.082 0.000 3.250 300 V HA -0.037 4.086 4.120 0.005 0.000 0.240 300 V C 2.044 178.114 176.094 -0.040 0.000 1.275 300 V CA 0.778 63.050 62.300 -0.045 0.000 1.206 300 V CB -0.908 30.918 31.823 0.004 0.000 0.976 300 V HN 0.713 nan 8.190 nan 0.000 0.467 301 Y N 1.259 121.565 120.300 0.010 0.000 2.256 301 Y HA -0.103 4.449 4.550 0.005 0.000 0.288 301 Y C 2.030 177.961 175.900 0.051 0.000 1.155 301 Y CA 1.549 59.664 58.100 0.024 0.000 1.203 301 Y CB -1.154 37.306 38.460 0.001 0.000 0.980 301 Y HN 0.198 nan 8.280 nan 0.000 0.530 302 N N 1.459 119.984 118.700 -0.291 0.000 2.080 302 N HA -0.081 4.662 4.740 0.005 0.000 0.189 302 N C -0.669 174.855 175.510 0.023 0.000 1.036 302 N CA 1.836 54.839 53.050 -0.080 0.000 0.846 302 N CB -1.541 36.812 38.487 -0.224 0.000 1.015 302 N HN 0.319 nan 8.380 nan 0.000 0.423 303 P HA -0.068 nan 4.420 nan 0.000 0.218 303 P C 1.723 179.123 177.300 0.167 0.000 1.148 303 P CA 0.726 63.884 63.100 0.097 0.000 0.822 303 P CB 0.107 31.851 31.700 0.073 0.000 0.784 304 V N -0.552 119.442 119.914 0.134 0.000 2.307 304 V HA -0.222 3.901 4.120 0.005 0.000 0.245 304 V C 2.321 178.513 176.094 0.162 0.000 1.045 304 V CA 1.576 63.961 62.300 0.140 0.000 1.024 304 V CB -1.057 30.842 31.823 0.127 0.000 0.651 304 V HN 0.062 nan 8.190 nan 0.000 0.449 305 I N -1.065 119.618 120.570 0.187 0.000 2.208 305 I HA -0.283 3.890 4.170 0.005 0.000 0.245 305 I C 2.458 178.701 176.117 0.210 0.000 1.097 305 I CA 1.910 63.321 61.300 0.186 0.000 1.363 305 I CB -0.475 37.648 38.000 0.206 0.000 1.051 305 I HN 0.338 nan 8.210 nan 0.000 0.413 306 Y N 1.823 122.145 120.300 0.036 0.000 2.030 306 Y HA -0.287 4.265 4.550 0.005 0.000 0.274 306 Y C 2.402 178.349 175.900 0.079 0.000 1.153 306 Y CA 1.543 59.633 58.100 -0.017 0.000 1.115 306 Y CB -0.703 37.649 38.460 -0.180 0.000 0.969 306 Y HN 0.042 nan 8.280 nan 0.000 0.488 307 I N -0.537 120.122 120.570 0.148 0.000 2.194 307 I HA -0.377 3.796 4.170 0.005 0.000 0.246 307 I C 2.181 178.348 176.117 0.083 0.000 1.093 307 I CA 1.457 62.833 61.300 0.127 0.000 1.355 307 I CB -0.403 37.688 38.000 0.152 0.000 1.046 307 I HN 0.263 nan 8.210 nan 0.000 0.413 308 M N -0.876 118.783 119.600 0.098 0.000 2.492 308 M HA -0.016 4.467 4.480 0.005 0.000 0.262 308 M C 1.823 178.170 176.300 0.077 0.000 1.090 308 M CA 1.488 56.835 55.300 0.078 0.000 1.110 308 M CB -0.473 32.176 32.600 0.082 0.000 1.407 308 M HN 0.297 nan 8.290 nan 0.000 0.470 309 M N -1.546 118.114 119.600 0.099 0.000 2.306 309 M HA 0.152 4.635 4.480 0.005 0.000 0.292 309 M C 0.325 176.684 176.300 0.098 0.000 1.018 309 M CA 0.027 55.385 55.300 0.096 0.000 1.007 309 M CB 0.708 33.374 32.600 0.111 0.000 1.510 309 M HN 0.051 nan 8.290 nan 0.000 0.537 310 N N 1.686 120.441 118.700 0.091 0.000 2.696 310 N HA 0.131 4.874 4.740 0.005 0.000 0.246 310 N C 0.268 175.800 175.510 0.037 0.000 1.057 310 N CA 0.124 53.225 53.050 0.086 0.000 0.867 310 N CB 1.222 39.793 38.487 0.140 0.000 1.141 310 N HN 0.125 nan 8.380 nan 0.000 0.517 311 K N 2.114 122.532 120.400 0.030 0.000 2.089 311 K HA -0.229 4.094 4.320 0.005 0.000 0.210 311 K C 1.594 178.180 176.600 -0.023 0.000 1.048 311 K CA 1.616 57.904 56.287 0.002 0.000 0.926 311 K CB 0.189 32.694 32.500 0.009 0.000 0.714 311 K HN 0.577 nan 8.250 nan 0.000 0.448 312 Q N -0.600 119.201 119.800 0.002 0.000 2.050 312 Q HA -0.199 4.144 4.340 0.005 0.000 0.202 312 Q C 1.981 177.931 176.000 -0.083 0.000 0.980 312 Q CA 1.717 57.511 55.803 -0.015 0.000 0.840 312 Q CB -0.163 28.597 28.738 0.036 0.000 0.898 312 Q HN 0.413 nan 8.270 nan 0.000 0.424 313 F N 0.996 120.822 119.950 -0.206 0.000 2.186 313 F HA -0.114 4.416 4.527 0.005 0.000 0.299 313 F C 2.456 178.067 175.800 -0.314 0.000 1.090 313 F CA 1.535 59.322 58.000 -0.355 0.000 1.307 313 F CB -0.144 38.381 39.000 -0.792 0.000 1.019 313 F HN -0.031 nan 8.300 nan 0.000 0.489 314 R N 0.494 120.845 120.500 -0.249 0.000 2.080 314 R HA -0.205 4.138 4.340 0.005 0.000 0.236 314 R C 2.034 178.172 176.300 -0.269 0.000 1.137 314 R CA 2.308 58.268 56.100 -0.233 0.000 0.943 314 R CB -0.611 29.637 30.300 -0.086 0.000 0.846 314 R HN 0.415 nan 8.270 nan 0.000 0.431 315 N N -0.596 117.984 118.700 -0.199 0.000 2.104 315 N HA -0.199 4.544 4.740 0.005 0.000 0.190 315 N C 1.876 177.256 175.510 -0.218 0.000 1.024 315 N CA 1.414 54.370 53.050 -0.156 0.000 0.853 315 N CB -0.190 38.242 38.487 -0.092 0.000 1.008 315 N HN 0.271 nan 8.380 nan 0.000 0.424 316 C N 0.698 119.781 119.300 -0.362 0.000 2.425 316 C HA -0.076 4.387 4.460 0.005 0.000 0.277 316 C C 2.730 177.388 174.990 -0.554 0.000 1.280 316 C CA 0.485 59.169 59.018 -0.556 0.000 1.744 316 C CB -0.862 26.309 27.740 -0.949 0.000 1.989 316 C HN 0.516 nan 8.230 nan 0.000 0.491 317 M N 0.431 119.664 119.600 -0.612 0.000 2.067 317 M HA -0.144 4.339 4.480 0.005 0.000 0.260 317 M C 2.142 178.316 176.300 -0.211 0.000 1.069 317 M CA 1.992 57.023 55.300 -0.450 0.000 1.117 317 M CB -0.270 32.038 32.600 -0.486 0.000 1.334 317 M HN 0.234 nan 8.290 nan 0.000 0.407 318 V N 0.561 120.370 119.914 -0.175 0.000 2.332 318 V HA -0.294 3.828 4.120 0.005 0.000 0.248 318 V C 2.285 178.347 176.094 -0.052 0.000 1.055 318 V CA 2.367 64.613 62.300 -0.091 0.000 1.038 318 V CB -1.374 30.404 31.823 -0.075 0.000 0.651 318 V HN 0.604 nan 8.190 nan 0.000 0.450 319 T N -0.589 113.937 114.554 -0.048 0.000 2.674 319 T HA -0.212 4.141 4.350 0.005 0.000 0.265 319 T C 1.978 176.713 174.700 0.057 0.000 1.039 319 T CA 2.141 64.253 62.100 0.020 0.000 1.150 319 T CB -0.507 68.410 68.868 0.083 0.000 0.864 319 T HN 0.534 nan 8.240 nan 0.000 0.427 320 T N 2.461 117.066 114.554 0.085 0.000 2.665 320 T HA -0.015 4.337 4.350 0.005 0.000 0.268 320 T C 1.932 176.673 174.700 0.068 0.000 1.035 320 T CA 1.033 63.218 62.100 0.141 0.000 1.151 320 T CB -0.501 68.470 68.868 0.170 0.000 0.862 320 T HN 0.248 nan 8.240 nan 0.000 0.438 321 L N 0.042 121.272 121.223 0.011 0.000 2.291 321 L HA 0.001 4.344 4.340 0.005 0.000 0.214 321 L C 2.029 178.897 176.870 -0.004 0.000 1.120 321 L CA 0.605 55.439 54.840 -0.009 0.000 0.799 321 L CB -0.258 41.783 42.059 -0.030 0.000 0.925 321 L HN 0.386 nan 8.230 nan 0.000 0.446 322 C N -1.840 117.462 119.300 0.002 0.000 3.038 322 C HA 0.274 4.737 4.460 0.005 0.000 0.279 322 C C 0.848 175.845 174.990 0.011 0.000 1.276 322 C CA -1.265 57.754 59.018 0.002 0.000 1.697 322 C CB -0.987 26.751 27.740 -0.003 0.000 2.032 322 C HN 0.662 nan 8.230 nan 0.000 0.636 323 C N 1.444 120.757 119.300 0.023 0.000 1.632 323 C HA 0.227 4.689 4.460 0.005 0.000 0.231 323 C C 1.643 176.643 174.990 0.016 0.000 0.744 323 C CA 1.250 60.283 59.018 0.026 0.000 3.239 323 C CB -1.873 25.880 27.740 0.021 0.000 1.832 323 C HN 1.306 nan 8.230 nan 0.000 0.254 324 G N 3.410 112.220 108.800 0.016 0.000 5.452 324 G HA2 -0.271 3.692 3.960 0.005 0.000 0.310 324 G HA3 -0.271 3.692 3.960 0.005 0.000 0.310 324 G C -0.143 174.762 174.900 0.008 0.000 1.392 324 G CA 1.046 46.149 45.100 0.005 0.000 0.942 324 G HN 0.970 nan 8.290 nan 0.000 0.776 325 K N 2.127 122.531 120.400 0.006 0.000 2.118 325 K HA 0.650 4.973 4.320 0.005 0.000 0.254 325 K C 0.194 176.795 176.600 0.002 0.000 0.961 325 K CA -0.146 56.144 56.287 0.004 0.000 0.876 325 K CB 1.350 33.851 32.500 0.001 0.000 1.077 325 K HN 0.913 nan 8.250 nan 0.000 0.440 331 D N -1.756 118.589 120.400 -0.092 0.000 1.083 331 D HA 0.680 5.323 4.640 0.005 0.000 0.827 331 D C 0.848 177.076 176.300 -0.121 0.000 0.597 331 D CA 2.104 56.086 54.000 -0.030 0.000 1.220 331 D CB -1.125 39.758 40.800 0.138 0.000 1.950 331 D HN 2.026 nan 8.370 nan 0.000 0.370 332 E N 0.000 120.043 120.200 -0.261 0.000 2.725 332 E HA 0.000 4.353 4.350 0.005 0.000 0.291 332 E CA 0.000 nan 56.400 nan 0.000 0.976 332 E CB 0.000 nan 29.700 nan 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440