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 2oi6_1_B DATA FIRST_RESID 3 DATA SEQUENCE NNAMSVVILA AGKGTRMYSD LPKVLHTLAG KAMVQHVIDA ANELGAAHVH DATA SEQUENCE LVYGHGGDLL KQALKDDNLN WVLQAEQLGT GHAMQQAAPF FADDEDILML DATA SEQUENCE YGDVPLISVE TLQRLRDAKP QGGIGLLTVK LDDPTGYGRI TRENGKVTGI DATA SEQUENCE VEHKDATDEQ RQIQEINTGI LIANGADMKR WLAKLTNNNA QGEYYITDII DATA SEQUENCE ALAYQEGREI VAVHPQRLSE VEGVNNRLQL SRLERVYQSE QAEKLLLAGV DATA SEQUENCE MLRDPARFDL RGTLTHGRDV EIDTNVIIEG NVTLGHRVKI GTGCVIKNSV DATA SEQUENCE IGDDCEISPY TVVEDANLAA ACTIGPFARL RPGAELLEGA HVGNFVEMKK DATA SEQUENCE ARLGKGSKAG HLTYLGDAEI GDNVNIGAGT ITCNYDGANK FKTIIGDDVF DATA SEQUENCE VGSDTQLVAP VTVGKGATIA AGTTVTRNVG ENALAISRVP QTQKEGWRRP DATA SEQUENCE VK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.512 175.510 0.003 0.000 1.280 3 N CA 0.000 53.051 53.050 0.002 0.000 0.885 3 N CB 0.000 38.488 38.487 0.001 0.000 1.341 4 N N 0.996 119.698 118.700 0.004 0.000 2.187 4 N HA 0.150 4.890 4.740 0.000 0.000 0.236 4 N C 0.593 176.105 175.510 0.003 0.000 1.244 4 N CA 0.755 53.808 53.050 0.005 0.000 0.850 4 N CB 0.579 39.069 38.487 0.004 0.000 1.090 4 N HN 0.601 nan 8.380 nan 0.000 0.450 5 A N 0.151 122.975 122.820 0.007 0.000 2.637 5 A HA 0.910 5.230 4.320 0.000 0.000 0.258 5 A C -0.346 177.240 177.584 0.004 0.000 1.250 5 A CA -0.473 51.566 52.037 0.002 0.000 0.931 5 A CB 0.705 19.706 19.000 0.003 0.000 1.488 5 A HN 0.784 nan 8.150 nan 0.000 0.464 6 M N -2.207 117.394 119.600 0.002 0.000 2.534 6 M HA 0.664 5.144 4.480 0.000 0.000 0.280 6 M C -1.203 175.104 176.300 0.012 0.000 1.217 6 M CA -0.242 55.060 55.300 0.003 0.000 0.893 6 M CB 1.810 34.401 32.600 -0.015 0.000 1.730 6 M HN 0.342 nan 8.290 nan 0.000 0.483 7 S N 0.925 116.642 115.700 0.027 0.000 2.568 7 S HA 0.872 5.342 4.470 0.000 0.000 0.302 7 S C -0.932 173.671 174.600 0.005 0.000 1.082 7 S CA -0.777 57.453 58.200 0.049 0.000 1.009 7 S CB 2.222 65.539 63.200 0.196 0.000 1.069 7 S HN 0.568 nan 8.310 nan 0.000 0.500 8 V N 2.036 121.944 119.914 -0.010 0.000 2.581 8 V HA 0.645 4.765 4.120 0.000 0.000 0.303 8 V C -0.444 175.697 176.094 0.078 0.000 1.041 8 V CA -0.664 61.639 62.300 0.004 0.000 0.907 8 V CB 1.784 33.595 31.823 -0.020 0.000 0.994 8 V HN 0.623 nan 8.190 nan 0.000 0.442 9 V N 6.489 126.472 119.914 0.114 0.000 2.483 9 V HA 0.598 4.718 4.120 0.000 0.000 0.297 9 V C -0.669 175.508 176.094 0.138 0.000 1.027 9 V CA -0.324 62.097 62.300 0.202 0.000 0.855 9 V CB 1.512 33.523 31.823 0.314 0.000 0.995 9 V HN 0.750 nan 8.190 nan 0.000 0.424 10 I N 7.559 128.190 120.570 0.101 0.000 2.339 10 I HA 0.394 4.564 4.170 0.000 0.000 0.290 10 I C -0.317 175.853 176.117 0.088 0.000 0.994 10 I CA -0.489 60.863 61.300 0.086 0.000 1.191 10 I CB 1.582 39.592 38.000 0.016 0.000 1.343 10 I HN 0.396 nan 8.210 nan 0.000 0.458 11 L N 6.524 127.823 121.223 0.126 0.000 2.278 11 L HA 0.496 4.836 4.340 0.000 0.000 0.287 11 L C 0.771 177.651 176.870 0.018 0.000 1.072 11 L CA -0.035 54.839 54.840 0.056 0.000 0.819 11 L CB 1.055 43.112 42.059 -0.003 0.000 1.176 11 L HN 0.785 nan 8.230 nan 0.000 0.435 12 A N 2.290 125.129 122.820 0.032 0.000 2.622 12 A HA 0.511 4.831 4.320 0.000 0.000 0.283 12 A C 1.262 178.901 177.584 0.092 0.000 0.998 12 A CA 0.447 52.514 52.037 0.051 0.000 0.985 12 A CB 0.410 19.443 19.000 0.055 0.000 1.236 12 A HN 0.729 nan 8.150 nan 0.000 0.559 13 A N -0.061 122.803 122.820 0.073 0.000 2.132 13 A HA 0.486 4.806 4.320 0.000 0.000 0.213 13 A C 1.425 179.064 177.584 0.092 0.000 1.154 13 A CA 0.785 52.881 52.037 0.098 0.000 0.753 13 A CB -0.433 18.598 19.000 0.052 0.000 0.826 13 A HN 0.915 nan 8.150 nan 0.000 0.469 14 G N 0.264 109.084 108.800 0.034 0.000 2.398 14 G HA2 0.347 4.307 3.960 0.000 0.000 0.246 14 G HA3 0.347 4.307 3.960 0.000 0.000 0.246 14 G C -0.020 174.871 174.900 -0.014 0.000 1.289 14 G CA -0.406 44.692 45.100 -0.003 0.000 0.869 14 G HN 0.354 nan 8.290 nan 0.000 0.543 15 K N 2.307 122.642 120.400 -0.109 0.000 2.284 15 K HA 0.258 4.578 4.320 0.000 0.000 0.287 15 K C 0.658 177.120 176.600 -0.231 0.000 1.081 15 K CA -0.430 55.664 56.287 -0.322 0.000 0.910 15 K CB 0.335 32.371 32.500 -0.773 0.000 1.088 15 K HN 0.424 nan 8.250 nan 0.000 0.478 16 G N 3.536 112.231 108.800 -0.175 0.000 2.605 16 G HA2 -0.001 3.959 3.960 0.000 0.000 0.301 16 G HA3 -0.001 3.959 3.960 0.000 0.000 0.301 16 G C 0.804 175.552 174.900 -0.253 0.000 0.881 16 G CA -0.388 44.594 45.100 -0.196 0.000 1.553 16 G HN 0.769 nan 8.290 nan 0.000 0.483 17 T N 2.280 116.674 114.554 -0.267 0.000 2.737 17 T HA -0.194 4.156 4.350 0.000 0.000 0.269 17 T C 2.532 176.890 174.700 -0.571 0.000 1.040 17 T CA 1.129 63.035 62.100 -0.323 0.000 1.142 17 T CB -0.073 68.652 68.868 -0.238 0.000 0.861 17 T HN 0.526 nan 8.240 nan 0.000 0.456 18 R N 0.322 120.521 120.500 -0.502 0.000 2.293 18 R HA 0.068 4.408 4.340 0.000 0.000 0.219 18 R C 2.059 178.018 176.300 -0.568 0.000 1.091 18 R CA 0.746 56.484 56.100 -0.603 0.000 1.004 18 R CB -0.154 29.957 30.300 -0.315 0.000 0.865 18 R HN 0.340 nan 8.270 nan 0.000 0.469 19 M N -0.917 118.429 119.600 -0.423 0.000 2.492 19 M HA -0.026 4.454 4.480 0.000 0.000 0.262 19 M C -0.102 176.137 176.300 -0.101 0.000 1.090 19 M CA 0.592 55.734 55.300 -0.264 0.000 1.110 19 M CB -0.321 32.087 32.600 -0.321 0.000 1.407 19 M HN 0.107 nan 8.290 nan 0.000 0.470 20 Y N 0.328 120.604 120.300 -0.041 0.000 3.001 20 Y HA -0.242 4.308 4.550 0.000 0.000 0.207 20 Y C 0.657 176.575 175.900 0.030 0.000 1.231 20 Y CA 0.260 58.355 58.100 -0.008 0.000 1.024 20 Y CB -1.832 36.624 38.460 -0.006 0.000 1.267 20 Y HN 0.230 nan 8.280 nan 0.000 0.501 21 S N -0.647 115.130 115.700 0.128 0.000 2.599 21 S HA 0.463 4.933 4.470 0.000 0.000 0.294 21 S C 0.427 175.127 174.600 0.166 0.000 1.094 21 S CA -0.827 57.482 58.200 0.182 0.000 0.931 21 S CB 1.436 64.813 63.200 0.295 0.000 1.093 21 S HN 0.249 nan 8.310 nan 0.000 0.488 22 D N 1.404 121.899 120.400 0.159 0.000 2.349 22 D HA 0.183 4.823 4.640 0.000 0.000 0.214 22 D C -0.222 176.179 176.300 0.167 0.000 1.063 22 D CA 0.175 54.267 54.000 0.153 0.000 0.847 22 D CB 0.230 41.091 40.800 0.102 0.000 0.933 22 D HN 0.286 nan 8.370 nan 0.000 0.513 23 L N 1.348 122.683 121.223 0.186 0.000 2.307 23 L HA 0.427 4.767 4.340 0.000 0.000 0.284 23 L C -2.591 174.459 176.870 0.300 0.000 1.023 23 L CA -1.955 52.978 54.840 0.155 0.000 0.810 23 L CB 1.518 43.556 42.059 -0.034 0.000 1.231 23 L HN -0.344 nan 8.230 nan 0.000 0.423 24 P HA -0.015 nan 4.420 nan 0.000 0.262 24 P C 0.184 177.663 177.300 0.298 0.000 1.182 24 P CA 0.155 63.441 63.100 0.311 0.000 0.761 24 P CB 0.480 32.334 31.700 0.257 0.000 0.795 25 K N 3.287 123.793 120.400 0.176 0.000 2.077 25 K HA -0.216 4.104 4.320 0.000 0.000 0.213 25 K C 1.427 178.121 176.600 0.158 0.000 1.051 25 K CA 2.415 58.737 56.287 0.059 0.000 0.929 25 K CB -0.503 31.952 32.500 -0.075 0.000 0.715 25 K HN 0.394 nan 8.250 nan 0.000 0.451 26 V N -0.958 119.036 119.914 0.133 0.000 3.241 26 V HA -0.090 4.030 4.120 0.000 0.000 0.269 26 V C 1.738 177.916 176.094 0.141 0.000 1.151 26 V CA 1.203 63.572 62.300 0.116 0.000 1.158 26 V CB -0.419 31.456 31.823 0.087 0.000 0.764 26 V HN 0.222 nan 8.190 nan 0.000 0.508 27 L N -0.801 120.531 121.223 0.182 0.000 2.529 27 L HA 0.273 4.613 4.340 0.000 0.000 0.223 27 L C 0.894 177.823 176.870 0.098 0.000 1.113 27 L CA -0.068 54.844 54.840 0.120 0.000 0.861 27 L CB -0.393 41.713 42.059 0.079 0.000 1.012 27 L HN 0.392 nan 8.230 nan 0.000 0.461 28 H N 0.543 119.639 119.070 0.044 0.000 2.897 28 H HA 0.055 4.611 4.556 0.000 0.000 0.347 28 H C 0.677 176.029 175.328 0.040 0.000 1.068 28 H CA 0.135 56.205 56.048 0.036 0.000 1.426 28 H CB 0.486 30.264 29.762 0.027 0.000 1.410 28 H HN 0.039 nan 8.280 nan 0.000 0.597 29 T N 1.104 115.723 114.554 0.107 0.000 2.922 29 T HA 0.492 4.842 4.350 0.000 0.000 0.285 29 T C -0.086 174.667 174.700 0.088 0.000 1.005 29 T CA -1.085 61.070 62.100 0.091 0.000 1.061 29 T CB 0.933 69.832 68.868 0.052 0.000 1.007 29 T HN 0.431 nan 8.240 nan 0.000 0.502 30 L N 2.238 123.519 121.223 0.097 0.000 2.406 30 L HA 0.558 4.898 4.340 0.000 0.000 0.272 30 L C 0.499 177.425 176.870 0.092 0.000 0.980 30 L CA -0.610 54.243 54.840 0.023 0.000 0.831 30 L CB 1.230 43.192 42.059 -0.160 0.000 1.253 30 L HN 1.211 nan 8.230 nan 0.000 0.406 31 A N 3.404 126.277 122.820 0.088 0.000 2.783 31 A HA -0.077 4.243 4.320 0.000 0.000 0.292 31 A C 1.347 179.002 177.584 0.118 0.000 1.495 31 A CA 1.359 53.489 52.037 0.155 0.000 0.787 31 A CB -2.164 17.041 19.000 0.341 0.000 1.017 31 A HN 2.219 nan 8.150 nan 0.000 0.516 32 G N -1.929 106.919 108.800 0.079 0.000 2.199 32 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 32 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 32 G C 0.082 175.002 174.900 0.033 0.000 0.982 32 G CA 1.407 46.535 45.100 0.048 0.000 0.632 32 G HN 1.634 nan 8.290 nan 0.000 0.529 33 K N 0.650 121.084 120.400 0.056 0.000 2.324 33 K HA 0.742 5.062 4.320 0.000 0.000 0.253 33 K C 0.572 177.208 176.600 0.060 0.000 0.932 33 K CA -0.204 56.066 56.287 -0.027 0.000 0.799 33 K CB 1.476 33.810 32.500 -0.276 0.000 1.154 33 K HN 0.691 nan 8.250 nan 0.000 0.425 34 A N 4.776 127.614 122.820 0.030 0.000 2.567 34 A HA -0.000 4.320 4.320 0.000 0.000 0.240 34 A C 1.374 179.054 177.584 0.161 0.000 1.053 34 A CA 0.205 52.291 52.037 0.082 0.000 0.755 34 A CB 0.012 19.043 19.000 0.051 0.000 0.978 34 A HN 1.039 nan 8.150 nan 0.000 0.507 35 M N 2.679 122.383 119.600 0.174 0.000 2.108 35 M HA -0.186 4.294 4.480 0.000 0.000 0.257 35 M C 2.003 178.392 176.300 0.149 0.000 1.071 35 M CA 2.133 57.536 55.300 0.173 0.000 1.093 35 M CB -0.521 32.129 32.600 0.083 0.000 1.345 35 M HN 0.689 nan 8.290 nan 0.000 0.403 36 V N -0.074 119.900 119.914 0.100 0.000 2.490 36 V HA -0.271 3.849 4.120 0.000 0.000 0.250 36 V C 2.255 178.374 176.094 0.041 0.000 1.061 36 V CA 2.133 64.471 62.300 0.064 0.000 1.064 36 V CB -0.333 31.518 31.823 0.046 0.000 0.670 36 V HN 0.508 nan 8.190 nan 0.000 0.461 37 Q N -0.274 119.544 119.800 0.029 0.000 2.119 37 Q HA -0.199 4.141 4.340 0.000 0.000 0.201 37 Q C 1.895 177.867 176.000 -0.047 0.000 0.972 37 Q CA 2.242 58.029 55.803 -0.027 0.000 0.847 37 Q CB -0.472 28.226 28.738 -0.066 0.000 0.903 37 Q HN 0.850 nan 8.270 nan 0.000 0.433 38 H N -1.479 117.581 119.070 -0.015 0.000 2.353 38 H HA -0.080 4.476 4.556 0.000 0.000 0.300 38 H C 1.834 177.153 175.328 -0.015 0.000 1.090 38 H CA 1.848 57.881 56.048 -0.025 0.000 1.327 38 H CB 0.121 29.851 29.762 -0.054 0.000 1.383 38 H HN 0.090 nan 8.280 nan 0.000 0.508 39 V N 0.436 120.425 119.914 0.125 0.000 2.358 39 V HA -0.224 3.896 4.120 0.000 0.000 0.246 39 V C 2.319 178.431 176.094 0.030 0.000 1.047 39 V CA 1.767 64.108 62.300 0.068 0.000 1.035 39 V CB -0.466 31.394 31.823 0.061 0.000 0.658 39 V HN 0.391 nan 8.190 nan 0.000 0.452 40 I N 0.292 120.868 120.570 0.009 0.000 2.226 40 I HA -0.233 3.937 4.170 0.000 0.000 0.245 40 I C 2.289 178.397 176.117 -0.014 0.000 1.100 40 I CA 1.538 62.827 61.300 -0.018 0.000 1.374 40 I CB -0.471 37.507 38.000 -0.036 0.000 1.057 40 I HN 0.331 nan 8.210 nan 0.000 0.413 41 D N 1.073 121.468 120.400 -0.009 0.000 2.117 41 D HA -0.163 4.477 4.640 0.000 0.000 0.197 41 D C 2.249 178.553 176.300 0.005 0.000 0.987 41 D CA 1.582 55.577 54.000 -0.009 0.000 0.829 41 D CB -0.208 40.581 40.800 -0.017 0.000 0.961 41 D HN 0.370 nan 8.370 nan 0.000 0.460 42 A N 1.101 123.933 122.820 0.020 0.000 1.898 42 A HA -0.001 4.319 4.320 0.000 0.000 0.216 42 A C 2.336 179.922 177.584 0.003 0.000 1.181 42 A CA 2.103 54.152 52.037 0.019 0.000 0.620 42 A CB -0.716 18.302 19.000 0.029 0.000 0.819 42 A HN 0.230 nan 8.150 nan 0.000 0.442 43 A N 0.303 123.122 122.820 -0.003 0.000 1.902 43 A HA -0.196 4.124 4.320 0.000 0.000 0.217 43 A C 1.773 179.343 177.584 -0.024 0.000 1.181 43 A CA 1.737 53.765 52.037 -0.015 0.000 0.623 43 A CB -0.640 18.347 19.000 -0.022 0.000 0.818 43 A HN 0.510 nan 8.150 nan 0.000 0.443 44 N N 0.177 118.863 118.700 -0.024 0.000 2.609 44 N HA -0.061 4.679 4.740 0.000 0.000 0.190 44 N C 0.582 176.079 175.510 -0.021 0.000 1.157 44 N CA 0.659 53.693 53.050 -0.027 0.000 0.918 44 N CB 0.009 38.482 38.487 -0.024 0.000 0.978 44 N HN 0.476 nan 8.380 nan 0.000 0.448 45 E N -0.185 120.006 120.200 -0.015 0.000 2.501 45 E HA 0.180 4.530 4.350 0.000 0.000 0.200 45 E C 1.113 177.705 176.600 -0.013 0.000 1.016 45 E CA -0.054 56.340 56.400 -0.011 0.000 0.921 45 E CB 0.482 30.181 29.700 -0.002 0.000 1.034 45 E HN 0.365 nan 8.360 nan 0.000 0.468 46 L N -0.474 120.738 121.223 -0.018 0.000 2.607 46 L HA 0.247 4.587 4.340 0.000 0.000 0.228 46 L C 0.992 177.847 176.870 -0.025 0.000 1.123 46 L CA 0.217 55.046 54.840 -0.019 0.000 0.890 46 L CB 0.157 42.204 42.059 -0.020 0.000 1.103 46 L HN 0.116 nan 8.230 nan 0.000 0.468 47 G N 1.485 110.267 108.800 -0.030 0.000 2.324 47 G HA2 -0.193 3.767 3.960 0.000 0.000 0.292 47 G HA3 -0.193 3.767 3.960 0.000 0.000 0.292 47 G C 0.181 175.054 174.900 -0.045 0.000 1.079 47 G CA 0.182 45.261 45.100 -0.036 0.000 1.026 47 G HN 0.466 nan 8.290 nan 0.000 0.506 48 A N -0.322 122.464 122.820 -0.056 0.000 2.304 48 A HA 0.939 5.259 4.320 0.000 0.000 0.301 48 A C 1.478 178.993 177.584 -0.116 0.000 1.132 48 A CA 0.579 52.575 52.037 -0.068 0.000 0.819 48 A CB 1.006 19.968 19.000 -0.062 0.000 1.094 48 A HN 1.804 nan 8.150 nan 0.000 0.492 49 A N 1.099 123.835 122.820 -0.141 0.000 1.898 49 A HA 0.174 4.494 4.320 0.000 0.000 0.216 49 A C 0.741 177.973 177.584 -0.587 0.000 1.181 49 A CA 1.580 53.419 52.037 -0.330 0.000 0.620 49 A CB -0.458 18.377 19.000 -0.276 0.000 0.819 49 A HN 0.916 nan 8.150 nan 0.000 0.442 50 H N -3.334 115.673 119.070 -0.105 0.000 2.851 50 H HA 0.607 5.163 4.556 0.000 0.000 0.372 50 H C -1.437 173.678 175.328 -0.355 0.000 1.158 50 H CA -0.766 55.139 56.048 -0.239 0.000 1.159 50 H CB 2.121 31.689 29.762 -0.324 0.000 1.757 50 H HN -0.035 nan 8.280 nan 0.000 0.546 51 V N 3.411 123.170 119.914 -0.258 0.000 2.376 51 V HA 0.195 4.315 4.120 0.000 0.000 0.287 51 V C -0.523 175.385 176.094 -0.310 0.000 1.015 51 V CA -0.797 61.357 62.300 -0.243 0.000 0.834 51 V CB 0.720 32.461 31.823 -0.136 0.000 1.001 51 V HN 0.765 nan 8.190 nan 0.000 0.428 52 H N 4.722 123.772 119.070 -0.032 0.000 2.467 52 H HA 0.566 5.122 4.556 0.000 0.000 0.331 52 H C -0.675 174.571 175.328 -0.137 0.000 1.120 52 H CA -0.709 55.279 56.048 -0.100 0.000 1.270 52 H CB 2.528 32.272 29.762 -0.031 0.000 1.466 52 H HN 0.451 nan 8.280 nan 0.000 0.504 53 L N 3.819 124.968 121.223 -0.123 0.000 2.345 53 L HA 0.245 4.585 4.340 0.000 0.000 0.274 53 L C -1.056 175.777 176.870 -0.062 0.000 0.999 53 L CA -0.606 54.101 54.840 -0.221 0.000 0.849 53 L CB 1.062 42.728 42.059 -0.654 0.000 1.220 53 L HN 0.295 nan 8.230 nan 0.000 0.422 54 V N 6.491 126.424 119.914 0.031 0.000 2.408 54 V HA 0.293 4.413 4.120 0.000 0.000 0.267 54 V C -0.240 175.936 176.094 0.137 0.000 1.047 54 V CA -0.221 62.124 62.300 0.076 0.000 0.937 54 V CB 0.082 31.929 31.823 0.041 0.000 0.999 54 V HN 0.729 nan 8.190 nan 0.000 0.472 55 Y N 3.218 123.560 120.300 0.070 0.000 2.598 55 Y HA 1.014 5.564 4.550 0.000 0.000 0.340 55 Y C 0.473 176.452 175.900 0.131 0.000 1.038 55 Y CA -0.110 58.067 58.100 0.129 0.000 1.100 55 Y CB 2.186 40.807 38.460 0.269 0.000 1.281 55 Y HN 0.620 nan 8.280 nan 0.000 0.488 56 G N 0.242 109.105 108.800 0.105 0.000 3.394 56 G HA2 -0.006 3.954 3.960 0.000 0.000 0.132 56 G HA3 -0.006 3.954 3.960 0.000 0.000 0.132 56 G C -1.237 173.746 174.900 0.138 0.000 1.220 56 G CA -0.372 44.729 45.100 0.003 0.000 1.421 56 G HN 0.943 nan 8.290 nan 0.000 0.711 57 H N 1.340 120.458 119.070 0.081 0.000 3.125 57 H HA 0.391 4.947 4.556 0.000 0.000 0.310 57 H C 1.388 176.791 175.328 0.125 0.000 0.980 57 H CA 1.634 57.732 56.048 0.084 0.000 1.422 57 H CB 0.341 30.137 29.762 0.056 0.000 1.432 57 H HN 1.492 nan 8.280 nan 0.000 0.577 58 G N 3.265 111.800 108.800 -0.441 0.000 2.283 58 G HA2 -0.308 3.652 3.960 0.000 0.000 0.280 58 G HA3 -0.308 3.652 3.960 0.000 0.000 0.280 58 G C 1.370 176.286 174.900 0.026 0.000 1.029 58 G CA 0.820 45.789 45.100 -0.217 0.000 0.840 58 G HN 1.074 nan 8.290 nan 0.000 0.505 59 G N 0.070 108.957 108.800 0.146 0.000 2.475 59 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 59 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 59 G C 1.346 176.269 174.900 0.037 0.000 1.125 59 G CA 1.492 46.766 45.100 0.290 0.000 0.755 59 G HN 0.598 nan 8.290 nan 0.000 0.565 60 D N 0.650 121.048 120.400 -0.003 0.000 2.097 60 D HA -0.095 4.545 4.640 0.000 0.000 0.195 60 D C 2.637 178.897 176.300 -0.066 0.000 0.989 60 D CA 0.733 54.691 54.000 -0.070 0.000 0.827 60 D CB -0.157 40.613 40.800 -0.049 0.000 0.966 60 D HN 0.333 nan 8.370 nan 0.000 0.456 61 L N 0.698 121.908 121.223 -0.022 0.000 2.046 61 L HA -0.150 4.190 4.340 0.000 0.000 0.208 61 L C 2.755 179.641 176.870 0.027 0.000 1.077 61 L CA 0.653 55.492 54.840 -0.002 0.000 0.747 61 L CB -0.437 41.630 42.059 0.013 0.000 0.896 61 L HN 0.031 nan 8.230 nan 0.000 0.432 62 L N -0.195 121.075 121.223 0.079 0.000 2.017 62 L HA -0.235 4.105 4.340 0.000 0.000 0.208 62 L C 2.714 179.688 176.870 0.174 0.000 1.073 62 L CA 1.533 56.486 54.840 0.188 0.000 0.745 62 L CB -0.363 41.896 42.059 0.333 0.000 0.894 62 L HN 0.259 nan 8.230 nan 0.000 0.432 63 K N -0.672 119.638 120.400 -0.149 0.000 2.097 63 K HA -0.255 4.066 4.320 0.000 0.000 0.206 63 K C 2.092 178.564 176.600 -0.214 0.000 1.049 63 K CA 1.318 57.302 56.287 -0.504 0.000 0.933 63 K CB -0.095 31.958 32.500 -0.745 0.000 0.717 63 K HN 0.117 nan 8.250 nan 0.000 0.442 64 Q N 0.629 120.355 119.800 -0.122 0.000 2.245 64 Q HA 0.028 4.368 4.340 0.000 0.000 0.201 64 Q C 1.676 177.664 176.000 -0.020 0.000 0.955 64 Q CA 1.435 57.194 55.803 -0.073 0.000 0.870 64 Q CB 0.021 28.722 28.738 -0.062 0.000 0.945 64 Q HN 0.278 nan 8.270 nan 0.000 0.461 65 A N -0.395 122.436 122.820 0.017 0.000 1.935 65 A HA 0.190 4.510 4.320 0.000 0.000 0.214 65 A C 0.488 178.112 177.584 0.066 0.000 1.178 65 A CA 0.291 52.351 52.037 0.037 0.000 0.640 65 A CB -0.021 19.007 19.000 0.046 0.000 0.825 65 A HN 0.304 nan 8.150 nan 0.000 0.447 66 L N 0.567 121.870 121.223 0.134 0.000 2.262 66 L HA 0.322 4.662 4.340 0.000 0.000 0.288 66 L C -0.196 176.787 176.870 0.188 0.000 1.035 66 L CA -0.195 54.752 54.840 0.179 0.000 0.820 66 L CB 1.252 43.479 42.059 0.281 0.000 1.204 66 L HN 0.130 nan 8.230 nan 0.000 0.424 67 K N 2.676 123.140 120.400 0.107 0.000 3.135 67 K HA 0.239 4.559 4.320 0.000 0.000 0.210 67 K C -0.878 175.772 176.600 0.083 0.000 1.176 67 K CA -0.328 56.009 56.287 0.082 0.000 1.064 67 K CB 0.541 33.060 32.500 0.031 0.000 1.009 67 K HN 0.534 nan 8.250 nan 0.000 0.472 68 D N 1.468 121.941 120.400 0.121 0.000 2.317 68 D HA 0.056 4.696 4.640 0.000 0.000 0.234 68 D C 0.021 176.391 176.300 0.116 0.000 1.112 68 D CA -0.111 53.938 54.000 0.082 0.000 0.840 68 D CB 1.535 42.362 40.800 0.045 0.000 1.078 68 D HN 0.158 nan 8.370 nan 0.000 0.486 69 D N 1.082 121.529 120.400 0.079 0.000 2.328 69 D HA -0.068 4.572 4.640 0.000 0.000 0.226 69 D C 1.084 177.425 176.300 0.069 0.000 1.066 69 D CA 0.272 54.323 54.000 0.085 0.000 0.861 69 D CB 0.228 41.060 40.800 0.054 0.000 0.912 69 D HN 0.493 nan 8.370 nan 0.000 0.521 70 N N 0.357 119.084 118.700 0.043 0.000 2.280 70 N HA 0.022 4.762 4.740 0.000 0.000 0.192 70 N C 0.067 175.576 175.510 -0.002 0.000 1.109 70 N CA -0.145 52.913 53.050 0.014 0.000 0.855 70 N CB 0.572 39.051 38.487 -0.014 0.000 0.974 70 N HN 0.045 nan 8.380 nan 0.000 0.482 71 L N 1.431 122.662 121.223 0.014 0.000 2.326 71 L HA 0.190 4.530 4.340 0.000 0.000 0.278 71 L C 0.239 177.102 176.870 -0.011 0.000 1.092 71 L CA -0.341 54.448 54.840 -0.084 0.000 0.810 71 L CB 1.064 42.974 42.059 -0.247 0.000 1.153 71 L HN 0.149 nan 8.230 nan 0.000 0.439 72 N N 2.890 121.542 118.700 -0.081 0.000 2.485 72 N HA 0.162 4.902 4.740 0.000 0.000 0.243 72 N C -1.315 174.175 175.510 -0.034 0.000 0.987 72 N CA -0.721 52.338 53.050 0.015 0.000 0.940 72 N CB 0.620 39.117 38.487 0.016 0.000 1.122 72 N HN 0.379 nan 8.380 nan 0.000 0.509 73 W N 3.614 124.906 121.300 -0.013 0.000 2.446 73 W HA 0.239 4.899 4.660 0.000 0.000 0.316 73 W C -0.121 176.486 176.519 0.146 0.000 1.376 73 W CA -0.405 56.981 57.345 0.069 0.000 1.300 73 W CB 0.560 29.997 29.460 -0.039 0.000 1.351 73 W HN 0.071 nan 8.180 nan 0.000 0.530 74 V N 6.490 126.586 119.914 0.303 0.000 2.357 74 V HA 0.223 4.343 4.120 0.000 0.000 0.284 74 V C -0.246 175.883 176.094 0.058 0.000 1.018 74 V CA -1.175 61.202 62.300 0.128 0.000 0.841 74 V CB 0.999 32.786 31.823 -0.060 0.000 0.991 74 V HN 0.311 nan 8.190 nan 0.000 0.437 75 L N 4.821 126.004 121.223 -0.067 0.000 2.331 75 L HA 0.418 4.758 4.340 0.000 0.000 0.278 75 L C 0.120 176.833 176.870 -0.263 0.000 1.106 75 L CA 0.666 55.223 54.840 -0.472 0.000 0.824 75 L CB 0.967 42.826 42.059 -0.333 0.000 1.142 75 L HN 0.810 nan 8.230 nan 0.000 0.443 76 Q N 4.381 124.012 119.800 -0.281 0.000 2.607 76 Q HA 0.396 4.736 4.340 0.000 0.000 0.247 76 Q C 0.451 176.410 176.000 -0.067 0.000 1.033 76 Q CA 0.045 55.790 55.803 -0.096 0.000 0.769 76 Q CB 1.321 30.042 28.738 -0.028 0.000 1.169 76 Q HN 0.986 nan 8.270 nan 0.000 0.508 77 A N 3.648 126.439 122.820 -0.048 0.000 1.978 77 A HA -0.128 4.192 4.320 0.000 0.000 0.220 77 A C 0.316 177.911 177.584 0.018 0.000 1.170 77 A CA 1.220 53.244 52.037 -0.022 0.000 0.636 77 A CB 0.098 19.093 19.000 -0.007 0.000 0.810 77 A HN 0.713 nan 8.150 nan 0.000 0.448 78 E N -0.333 119.897 120.200 0.049 0.000 2.165 78 E HA 0.408 4.758 4.350 0.000 0.000 0.266 78 E C -1.337 175.273 176.600 0.017 0.000 0.889 78 E CA -0.520 55.889 56.400 0.016 0.000 0.756 78 E CB 1.228 30.910 29.700 -0.030 0.000 1.131 78 E HN 0.255 nan 8.360 nan 0.000 0.411 79 Q N 2.512 122.318 119.800 0.011 0.000 2.553 79 Q HA 0.185 4.525 4.340 0.000 0.000 0.221 79 Q C 0.073 176.064 176.000 -0.014 0.000 1.219 79 Q CA 0.213 56.035 55.803 0.031 0.000 0.955 79 Q CB 0.190 28.946 28.738 0.029 0.000 1.399 79 Q HN 0.520 nan 8.270 nan 0.000 0.551 80 L N 0.434 121.607 121.223 -0.084 0.000 2.685 80 L HA 0.482 4.822 4.340 0.000 0.000 0.233 80 L C 0.622 177.574 176.870 0.137 0.000 1.173 80 L CA -0.395 54.398 54.840 -0.079 0.000 0.961 80 L CB -0.172 41.674 42.059 -0.356 0.000 1.217 80 L HN 0.644 nan 8.230 nan 0.000 0.478 81 G N -0.539 108.359 108.800 0.163 0.000 2.375 81 G HA2 -0.139 3.821 3.960 0.000 0.000 0.663 81 G HA3 -0.139 3.821 3.960 0.000 0.000 0.663 81 G C 0.440 175.469 174.900 0.215 0.000 1.391 81 G CA -0.234 44.996 45.100 0.216 0.000 0.949 81 G HN 0.079 nan 8.290 nan 0.000 0.646 82 T N -1.466 113.190 114.554 0.171 0.000 2.833 82 T HA 0.042 4.392 4.350 0.000 0.000 0.269 82 T C 2.530 177.347 174.700 0.194 0.000 1.054 82 T CA 2.283 64.457 62.100 0.123 0.000 1.135 82 T CB -0.391 68.526 68.868 0.083 0.000 0.869 82 T HN 1.771 nan 8.240 nan 0.000 0.466 83 G N 0.715 109.671 108.800 0.260 0.000 2.404 83 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 83 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 83 G C 1.533 176.542 174.900 0.182 0.000 1.174 83 G CA 0.767 46.020 45.100 0.254 0.000 0.780 83 G HN 0.668 nan 8.290 nan 0.000 0.537 84 H N 1.249 120.385 119.070 0.110 0.000 2.421 84 H HA 0.041 4.598 4.556 0.000 0.000 0.298 84 H C 2.682 178.005 175.328 -0.008 0.000 1.087 84 H CA 1.387 57.418 56.048 -0.028 0.000 1.330 84 H CB -0.066 29.687 29.762 -0.014 0.000 1.388 84 H HN 0.298 nan 8.280 nan 0.000 0.526 85 A N 1.316 124.172 122.820 0.061 0.000 1.902 85 A HA -0.141 4.179 4.320 0.000 0.000 0.217 85 A C 2.556 180.122 177.584 -0.030 0.000 1.181 85 A CA 1.445 53.483 52.037 0.002 0.000 0.623 85 A CB -0.487 18.550 19.000 0.061 0.000 0.818 85 A HN 0.335 nan 8.150 nan 0.000 0.443 86 M N -0.428 119.201 119.600 0.048 0.000 2.213 86 M HA -0.176 4.304 4.480 0.000 0.000 0.263 86 M C 2.193 178.470 176.300 -0.038 0.000 1.062 86 M CA 1.363 56.725 55.300 0.103 0.000 1.105 86 M CB -1.291 31.442 32.600 0.222 0.000 1.385 86 M HN 0.548 nan 8.290 nan 0.000 0.417 87 Q N -0.170 119.561 119.800 -0.116 0.000 2.181 87 Q HA -0.197 4.143 4.340 0.000 0.000 0.205 87 Q C 1.976 177.816 176.000 -0.267 0.000 0.980 87 Q CA 1.040 56.721 55.803 -0.204 0.000 0.862 87 Q CB -0.076 28.504 28.738 -0.264 0.000 0.905 87 Q HN 0.529 nan 8.270 nan 0.000 0.429 88 Q N -0.481 119.159 119.800 -0.267 0.000 2.230 88 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 88 Q C 1.670 177.585 176.000 -0.142 0.000 0.963 88 Q CA 1.313 56.994 55.803 -0.204 0.000 0.866 88 Q CB -0.092 28.539 28.738 -0.177 0.000 0.931 88 Q HN 0.368 nan 8.270 nan 0.000 0.452 89 A N 0.532 123.221 122.820 -0.218 0.000 2.095 89 A HA 0.318 4.638 4.320 0.000 0.000 0.212 89 A C 2.266 179.340 177.584 -0.850 0.000 1.162 89 A CA 0.872 52.725 52.037 -0.306 0.000 0.753 89 A CB -0.272 18.625 19.000 -0.171 0.000 0.840 89 A HN 0.270 nan 8.150 nan 0.000 0.468 90 A N 1.236 123.462 122.820 -0.990 0.000 1.940 90 A HA -0.147 4.173 4.320 0.000 0.000 0.221 90 A C 0.062 177.204 177.584 -0.737 0.000 1.190 90 A CA 2.208 53.544 52.037 -1.167 0.000 0.647 90 A CB -1.748 16.969 19.000 -0.471 0.000 0.821 90 A HN 0.436 nan 8.150 nan 0.000 0.457 91 P HA -0.103 nan 4.420 nan 0.000 0.223 91 P C 0.503 177.439 177.300 -0.607 0.000 1.144 91 P CA 0.906 63.686 63.100 -0.533 0.000 0.783 91 P CB -0.142 31.179 31.700 -0.632 0.000 0.771 92 F N -3.034 116.683 119.950 -0.388 0.000 2.727 92 F HA 0.228 4.755 4.527 0.000 0.000 0.302 92 F C 0.932 176.748 175.800 0.026 0.000 1.097 92 F CA -0.400 57.462 58.000 -0.231 0.000 1.330 92 F CB -0.567 38.208 39.000 -0.375 0.000 1.084 92 F HN -0.196 nan 8.300 nan 0.000 0.578 93 F N 1.152 121.126 119.950 0.040 0.000 2.427 93 F HA 0.517 5.044 4.527 0.000 0.000 0.352 93 F C 0.758 176.574 175.800 0.026 0.000 1.100 93 F CA -1.318 56.715 58.000 0.055 0.000 1.191 93 F CB 0.598 39.615 39.000 0.027 0.000 1.128 93 F HN -0.145 nan 8.300 nan 0.000 0.533 94 A N 2.810 125.777 122.820 0.246 0.000 2.327 94 A HA 0.193 4.513 4.320 0.000 0.000 0.283 94 A C 0.679 178.319 177.584 0.094 0.000 1.127 94 A CA -0.718 51.400 52.037 0.135 0.000 0.810 94 A CB 0.494 19.571 19.000 0.129 0.000 1.066 94 A HN 0.775 nan 8.150 nan 0.000 0.492 95 D N 0.918 121.349 120.400 0.052 0.000 2.178 95 D HA -0.124 4.516 4.640 0.000 0.000 0.201 95 D C 0.594 176.900 176.300 0.010 0.000 0.980 95 D CA 2.033 56.044 54.000 0.018 0.000 0.842 95 D CB -0.080 40.719 40.800 -0.000 0.000 0.948 95 D HN 0.809 nan 8.370 nan 0.000 0.472 96 D N -0.199 120.215 120.400 0.023 0.000 2.395 96 D HA 0.032 4.672 4.640 0.000 0.000 0.226 96 D C 0.125 176.438 176.300 0.022 0.000 1.146 96 D CA -0.301 53.709 54.000 0.016 0.000 0.830 96 D CB -0.314 40.498 40.800 0.019 0.000 0.958 96 D HN 0.344 nan 8.370 nan 0.000 0.501 97 E N -0.501 119.715 120.200 0.027 0.000 2.336 97 E HA 0.389 4.739 4.350 0.000 0.000 0.267 97 E C -1.134 175.462 176.600 -0.007 0.000 0.906 97 E CA -1.029 55.386 56.400 0.024 0.000 0.781 97 E CB 1.291 31.027 29.700 0.059 0.000 1.261 97 E HN -0.253 nan 8.360 nan 0.000 0.436 98 D N 1.292 121.682 120.400 -0.015 0.000 2.304 98 D HA 0.272 4.912 4.640 0.000 0.000 0.247 98 D C -0.359 175.893 176.300 -0.080 0.000 1.089 98 D CA -0.098 53.880 54.000 -0.038 0.000 0.910 98 D CB 0.923 41.709 40.800 -0.023 0.000 1.199 98 D HN 0.317 nan 8.370 nan 0.000 0.426 99 I N 2.938 123.425 120.570 -0.140 0.000 2.382 99 I HA 0.173 4.343 4.170 0.000 0.000 0.286 99 I C -0.325 175.703 176.117 -0.150 0.000 1.002 99 I CA -0.797 60.348 61.300 -0.257 0.000 1.135 99 I CB 1.057 38.702 38.000 -0.591 0.000 1.288 99 I HN 0.146 nan 8.210 nan 0.000 0.448 100 L N 7.797 128.962 121.223 -0.097 0.000 2.264 100 L HA 0.532 4.872 4.340 0.000 0.000 0.289 100 L C -0.354 176.499 176.870 -0.029 0.000 1.044 100 L CA -0.053 54.756 54.840 -0.051 0.000 0.807 100 L CB 1.168 43.206 42.059 -0.035 0.000 1.192 100 L HN 0.633 nan 8.230 nan 0.000 0.425 101 M N 6.137 125.728 119.600 -0.015 0.000 2.180 101 M HA 0.508 4.988 4.480 0.000 0.000 0.350 101 M C -1.631 174.672 176.300 0.004 0.000 1.125 101 M CA -0.370 54.951 55.300 0.036 0.000 1.031 101 M CB 0.737 33.383 32.600 0.077 0.000 1.623 101 M HN 0.617 nan 8.290 nan 0.000 0.451 102 L N 4.716 125.981 121.223 0.070 0.000 2.341 102 L HA 0.551 4.891 4.340 0.000 0.000 0.267 102 L C -1.268 175.773 176.870 0.285 0.000 1.009 102 L CA -0.914 53.965 54.840 0.065 0.000 0.819 102 L CB 2.024 44.115 42.059 0.053 0.000 1.323 102 L HN 0.643 nan 8.230 nan 0.000 0.425 103 Y N -0.537 119.779 120.300 0.027 0.000 2.360 103 Y HA 0.204 4.754 4.550 0.000 0.000 0.337 103 Y C 1.217 177.131 175.900 0.022 0.000 1.039 103 Y CA -0.958 57.159 58.100 0.028 0.000 1.109 103 Y CB 2.164 40.642 38.460 0.029 0.000 1.201 103 Y HN 0.801 nan 8.280 nan 0.000 0.458 104 G N 0.741 109.635 108.800 0.156 0.000 2.598 104 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 104 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 104 G C 0.530 175.479 174.900 0.081 0.000 1.131 104 G CA 0.546 45.701 45.100 0.092 0.000 0.785 104 G HN 0.758 nan 8.290 nan 0.000 0.539 105 D N -0.111 120.344 120.400 0.091 0.000 2.559 105 D HA 0.109 4.749 4.640 0.000 0.000 0.234 105 D C 0.103 176.449 176.300 0.078 0.000 1.226 105 D CA -0.350 53.685 54.000 0.057 0.000 0.830 105 D CB 0.280 41.087 40.800 0.011 0.000 1.028 105 D HN 0.051 nan 8.370 nan 0.000 0.492 106 V N 2.539 122.512 119.914 0.099 0.000 2.320 106 V HA 0.179 4.299 4.120 0.000 0.000 0.257 106 V C -1.425 174.683 176.094 0.024 0.000 0.996 106 V CA -1.087 61.255 62.300 0.070 0.000 0.928 106 V CB 1.454 33.334 31.823 0.095 0.000 1.169 106 V HN 0.007 nan 8.190 nan 0.000 0.475 107 P HA -0.104 nan 4.420 nan 0.000 0.217 107 P C 1.171 178.392 177.300 -0.131 0.000 1.150 107 P CA 1.184 64.232 63.100 -0.087 0.000 0.832 107 P CB 0.541 32.109 31.700 -0.220 0.000 0.787 108 L N -0.948 120.187 121.223 -0.148 0.000 2.627 108 L HA 0.144 4.484 4.340 0.000 0.000 0.232 108 L C 1.226 178.090 176.870 -0.011 0.000 1.150 108 L CA -0.854 53.922 54.840 -0.107 0.000 0.917 108 L CB -0.638 41.359 42.059 -0.104 0.000 1.104 108 L HN -0.064 nan 8.230 nan 0.000 0.445 109 I N 1.296 121.864 120.570 -0.002 0.000 2.821 109 I HA -0.103 4.067 4.170 0.000 0.000 0.294 109 I C 0.987 177.119 176.117 0.025 0.000 1.210 109 I CA 0.099 61.404 61.300 0.008 0.000 1.430 109 I CB 0.551 38.552 38.000 0.002 0.000 1.356 109 I HN 0.166 nan 8.210 nan 0.000 0.563 110 S N 5.843 121.558 115.700 0.025 0.000 2.586 110 S HA 0.320 4.790 4.470 0.000 0.000 0.274 110 S C 1.170 175.782 174.600 0.020 0.000 1.281 110 S CA -0.637 57.583 58.200 0.033 0.000 1.035 110 S CB 1.570 64.791 63.200 0.035 0.000 0.962 110 S HN 0.512 nan 8.310 nan 0.000 0.512 111 V N 2.516 122.443 119.914 0.023 0.000 2.324 111 V HA -0.198 3.922 4.120 0.000 0.000 0.250 111 V C 2.776 178.875 176.094 0.008 0.000 1.060 111 V CA 2.287 64.595 62.300 0.013 0.000 1.042 111 V CB -1.101 30.730 31.823 0.014 0.000 0.650 111 V HN 0.962 nan 8.190 nan 0.000 0.450 112 E N 0.075 120.282 120.200 0.011 0.000 2.038 112 E HA -0.245 4.105 4.350 0.000 0.000 0.195 112 E C 2.138 178.739 176.600 0.003 0.000 1.000 112 E CA 2.079 58.483 56.400 0.008 0.000 0.803 112 E CB -1.283 28.424 29.700 0.012 0.000 0.750 112 E HN 0.555 nan 8.360 nan 0.000 0.448 113 T N 2.278 116.834 114.554 0.003 0.000 2.720 113 T HA -0.062 4.288 4.350 0.000 0.000 0.268 113 T C 2.124 176.817 174.700 -0.013 0.000 1.037 113 T CA 1.103 63.201 62.100 -0.003 0.000 1.144 113 T CB -0.255 68.612 68.868 -0.001 0.000 0.864 113 T HN 0.092 nan 8.240 nan 0.000 0.444 114 L N 0.752 121.968 121.223 -0.011 0.000 2.093 114 L HA -0.103 4.237 4.340 0.000 0.000 0.208 114 L C 2.987 179.847 176.870 -0.016 0.000 1.085 114 L CA 1.003 55.833 54.840 -0.017 0.000 0.755 114 L CB -0.547 41.504 42.059 -0.013 0.000 0.904 114 L HN 0.215 nan 8.230 nan 0.000 0.435 115 Q N 0.122 119.916 119.800 -0.011 0.000 2.119 115 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 115 Q C 2.305 178.297 176.000 -0.013 0.000 0.972 115 Q CA 1.341 57.137 55.803 -0.011 0.000 0.847 115 Q CB -0.206 28.528 28.738 -0.007 0.000 0.903 115 Q HN 0.515 nan 8.270 nan 0.000 0.433 116 R N 0.194 120.686 120.500 -0.013 0.000 2.092 116 R HA -0.100 4.240 4.340 0.000 0.000 0.231 116 R C 2.335 178.620 176.300 -0.025 0.000 1.119 116 R CA 0.766 56.857 56.100 -0.016 0.000 0.970 116 R CB -0.349 29.942 30.300 -0.014 0.000 0.864 116 R HN 0.115 nan 8.270 nan 0.000 0.440 117 L N 1.273 122.478 121.223 -0.030 0.000 2.017 117 L HA -0.153 4.187 4.340 0.000 0.000 0.208 117 L C 2.356 179.208 176.870 -0.029 0.000 1.073 117 L CA 1.749 56.565 54.840 -0.039 0.000 0.745 117 L CB -0.473 41.560 42.059 -0.043 0.000 0.894 117 L HN 0.002 nan 8.230 nan 0.000 0.432 118 R N -0.642 119.844 120.500 -0.023 0.000 2.105 118 R HA -0.184 4.156 4.340 0.000 0.000 0.239 118 R C 1.647 177.939 176.300 -0.013 0.000 1.135 118 R CA 1.917 58.007 56.100 -0.017 0.000 0.967 118 R CB -0.285 30.005 30.300 -0.016 0.000 0.861 118 R HN 0.456 nan 8.270 nan 0.000 0.442 119 D N -0.248 120.144 120.400 -0.014 0.000 2.277 119 D HA -0.039 4.601 4.640 0.000 0.000 0.208 119 D C 1.340 177.633 176.300 -0.011 0.000 0.962 119 D CA 1.133 55.127 54.000 -0.010 0.000 0.865 119 D CB 0.099 40.894 40.800 -0.010 0.000 0.939 119 D HN 0.376 nan 8.370 nan 0.000 0.510 120 A N 0.405 123.214 122.820 -0.019 0.000 2.208 120 A HA -0.051 4.269 4.320 0.000 0.000 0.209 120 A C 1.273 178.848 177.584 -0.015 0.000 1.161 120 A CA -0.048 51.976 52.037 -0.022 0.000 0.782 120 A CB -0.264 18.711 19.000 -0.041 0.000 0.816 120 A HN -0.034 nan 8.150 nan 0.000 0.477 121 K N 2.324 122.719 120.400 -0.008 0.000 2.419 121 K HA 0.110 4.430 4.320 0.000 0.000 0.282 121 K C -2.396 174.214 176.600 0.016 0.000 1.056 121 K CA -1.355 54.935 56.287 0.006 0.000 1.035 121 K CB 0.462 32.968 32.500 0.011 0.000 0.921 121 K HN 0.182 nan 8.250 nan 0.000 0.472 122 P HA -0.004 nan 4.420 nan 0.000 0.275 122 P C -0.677 176.649 177.300 0.043 0.000 1.228 122 P CA -0.370 62.748 63.100 0.030 0.000 0.786 122 P CB 0.805 32.525 31.700 0.033 0.000 0.927 123 Q N 1.149 120.970 119.800 0.035 0.000 2.286 123 Q HA 0.080 4.420 4.340 0.000 0.000 0.290 123 Q C 1.534 177.567 176.000 0.054 0.000 1.049 123 Q CA 1.787 57.611 55.803 0.036 0.000 0.923 123 Q CB -0.197 28.556 28.738 0.025 0.000 1.183 123 Q HN 0.901 nan 8.270 nan 0.000 0.383 124 G N 2.722 111.557 108.800 0.059 0.000 2.205 124 G HA2 -0.297 3.663 3.960 0.000 0.000 0.269 124 G HA3 -0.297 3.663 3.960 0.000 0.000 0.269 124 G C 0.449 175.455 174.900 0.177 0.000 0.977 124 G CA 0.681 45.831 45.100 0.084 0.000 0.652 124 G HN 0.878 nan 8.290 nan 0.000 0.539 125 G N -1.135 107.765 108.800 0.167 0.000 3.122 125 G HA2 0.757 4.717 3.960 0.000 0.000 0.180 125 G HA3 0.757 4.717 3.960 0.000 0.000 0.180 125 G C -0.557 174.467 174.900 0.207 0.000 1.279 125 G CA -0.766 44.456 45.100 0.202 0.000 0.987 125 G HN 0.642 nan 8.290 nan 0.000 0.589 126 I N 0.072 120.707 120.570 0.109 0.000 2.582 126 I HA 0.489 4.659 4.170 0.000 0.000 0.292 126 I C 0.187 176.315 176.117 0.017 0.000 1.066 126 I CA -0.933 60.409 61.300 0.071 0.000 1.053 126 I CB 2.490 40.482 38.000 -0.013 0.000 1.241 126 I HN 0.557 nan 8.210 nan 0.000 0.421 127 G N 5.495 114.299 108.800 0.007 0.000 2.319 127 G HA2 0.576 4.536 3.960 0.000 0.000 0.308 127 G HA3 0.576 4.536 3.960 0.000 0.000 0.308 127 G C -1.334 173.538 174.900 -0.046 0.000 1.117 127 G CA -0.267 44.818 45.100 -0.025 0.000 0.903 127 G HN 0.362 nan 8.290 nan 0.000 0.436 128 L N 3.493 124.674 121.223 -0.071 0.000 2.349 128 L HA 0.577 4.917 4.340 0.000 0.000 0.278 128 L C -0.756 176.050 176.870 -0.107 0.000 0.996 128 L CA -1.126 53.664 54.840 -0.083 0.000 0.825 128 L CB 1.826 43.837 42.059 -0.080 0.000 1.243 128 L HN 0.376 nan 8.230 nan 0.000 0.412 129 L N 5.595 126.757 121.223 -0.101 0.000 2.325 129 L HA 0.599 4.939 4.340 0.000 0.000 0.284 129 L C 0.171 176.993 176.870 -0.080 0.000 1.089 129 L CA 0.633 55.413 54.840 -0.100 0.000 0.836 129 L CB 0.538 42.545 42.059 -0.087 0.000 1.184 129 L HN 0.897 nan 8.230 nan 0.000 0.444 130 T N 2.259 116.780 114.554 -0.055 0.000 2.907 130 T HA 0.844 5.194 4.350 0.000 0.000 0.290 130 T C -0.837 173.949 174.700 0.143 0.000 1.066 130 T CA -0.727 61.380 62.100 0.012 0.000 1.012 130 T CB 1.744 70.627 68.868 0.025 0.000 1.184 130 T HN 0.514 nan 8.240 nan 0.000 0.522 131 V N -0.017 119.923 119.914 0.043 0.000 3.264 131 V HA 0.675 4.795 4.120 0.000 0.000 0.294 131 V C -1.684 174.356 176.094 -0.091 0.000 1.429 131 V CA -1.097 61.198 62.300 -0.009 0.000 1.053 131 V CB 2.405 34.197 31.823 -0.051 0.000 1.128 131 V HN 1.270 nan 8.190 nan 0.000 0.452 132 K N 3.944 124.272 120.400 -0.120 0.000 2.185 132 K HA 0.757 5.077 4.320 0.000 0.000 0.269 132 K C -1.649 174.884 176.600 -0.111 0.000 0.987 132 K CA -0.537 55.683 56.287 -0.112 0.000 0.865 132 K CB 1.276 33.710 32.500 -0.110 0.000 1.090 132 K HN 0.649 nan 8.250 nan 0.000 0.450 133 L N 3.310 124.468 121.223 -0.108 0.000 2.341 133 L HA 0.278 4.618 4.340 0.000 0.000 0.267 133 L C 0.621 177.462 176.870 -0.049 0.000 1.009 133 L CA -0.931 53.853 54.840 -0.093 0.000 0.819 133 L CB 1.918 43.894 42.059 -0.139 0.000 1.323 133 L HN 0.766 nan 8.230 nan 0.000 0.425 134 D N 0.164 120.546 120.400 -0.030 0.000 2.219 134 D HA -0.095 4.545 4.640 0.000 0.000 0.205 134 D C 0.004 176.307 176.300 0.006 0.000 0.970 134 D CA 1.520 55.513 54.000 -0.012 0.000 0.851 134 D CB 0.378 41.174 40.800 -0.008 0.000 0.943 134 D HN 0.417 nan 8.370 nan 0.000 0.488 135 D N -0.263 120.147 120.400 0.016 0.000 2.420 135 D HA 0.132 4.772 4.640 0.000 0.000 0.255 135 D C -2.065 174.284 176.300 0.083 0.000 1.185 135 D CA -1.871 52.155 54.000 0.044 0.000 0.904 135 D CB 1.744 42.570 40.800 0.044 0.000 1.102 135 D HN -0.087 nan 8.370 nan 0.000 0.534 136 P HA 0.080 nan 4.420 nan 0.000 0.257 136 P C -0.052 177.388 177.300 0.234 0.000 1.281 136 P CA -0.189 63.010 63.100 0.165 0.000 0.826 136 P CB 0.010 31.765 31.700 0.093 0.000 1.237 137 T N 0.943 115.559 114.554 0.103 0.000 2.866 137 T HA 0.262 4.612 4.350 0.000 0.000 0.293 137 T C 1.539 176.033 174.700 -0.343 0.000 1.005 137 T CA 1.653 63.672 62.100 -0.135 0.000 1.162 137 T CB -0.175 68.614 68.868 -0.131 0.000 0.968 137 T HN 0.389 nan 8.240 nan 0.000 0.530 138 G N 2.564 110.888 108.800 -0.793 0.000 2.225 138 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 138 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 138 G C -0.001 174.704 174.900 -0.324 0.000 0.988 138 G CA -0.210 44.542 45.100 -0.580 0.000 0.625 138 G HN 0.702 nan 8.290 nan 0.000 0.527 139 Y N 1.098 121.349 120.300 -0.083 0.000 2.335 139 Y HA 0.519 5.069 4.550 0.000 0.000 0.323 139 Y C 1.430 177.338 175.900 0.014 0.000 1.224 139 Y CA -0.009 58.077 58.100 -0.022 0.000 1.241 139 Y CB 1.171 39.620 38.460 -0.018 0.000 1.235 139 Y HN 0.275 nan 8.280 nan 0.000 0.492 140 G N 2.103 111.007 108.800 0.174 0.000 2.441 140 G HA2 0.346 4.306 3.960 0.000 0.000 0.243 140 G HA3 0.346 4.306 3.960 0.000 0.000 0.243 140 G C -0.569 174.379 174.900 0.079 0.000 1.281 140 G CA -0.562 44.583 45.100 0.075 0.000 0.854 140 G HN 0.436 nan 8.290 nan 0.000 0.560 141 R N 0.540 121.067 120.500 0.045 0.000 2.368 141 R HA 0.360 4.700 4.340 0.000 0.000 0.302 141 R C 0.300 176.596 176.300 -0.007 0.000 1.002 141 R CA -0.855 55.259 56.100 0.024 0.000 0.929 141 R CB 1.049 31.362 30.300 0.022 0.000 1.073 141 R HN 0.300 nan 8.270 nan 0.000 0.464 142 I N 3.059 123.619 120.570 -0.017 0.000 2.352 142 I HA 0.167 4.337 4.170 0.000 0.000 0.290 142 I C 0.587 176.676 176.117 -0.047 0.000 1.036 142 I CA -0.197 61.082 61.300 -0.036 0.000 1.336 142 I CB 0.665 38.646 38.000 -0.031 0.000 1.407 142 I HN 0.627 nan 8.210 nan 0.000 0.497 143 T N 5.276 119.787 114.554 -0.072 0.000 2.867 143 T HA 0.721 5.071 4.350 0.000 0.000 0.282 143 T C 0.004 174.632 174.700 -0.119 0.000 1.000 143 T CA -0.919 61.131 62.100 -0.084 0.000 1.042 143 T CB 2.065 70.878 68.868 -0.091 0.000 0.973 143 T HN 0.549 nan 8.240 nan 0.000 0.465 144 R N 1.119 121.558 120.500 -0.102 0.000 2.744 144 R HA 0.563 4.903 4.340 0.000 0.000 0.279 144 R C -0.983 175.260 176.300 -0.095 0.000 0.977 144 R CA -0.913 55.121 56.100 -0.110 0.000 0.906 144 R CB 2.063 32.324 30.300 -0.065 0.000 1.197 144 R HN 0.643 nan 8.270 nan 0.000 0.463 145 E N 2.133 122.275 120.200 -0.097 0.000 2.260 145 E HA 0.169 4.519 4.350 0.000 0.000 0.266 145 E C -0.912 175.684 176.600 -0.006 0.000 0.887 145 E CA -0.562 55.812 56.400 -0.043 0.000 0.777 145 E CB 1.601 31.280 29.700 -0.034 0.000 1.205 145 E HN 0.560 nan 8.360 nan 0.000 0.414 146 N N 1.929 120.632 118.700 0.004 0.000 2.740 146 N HA -0.242 4.498 4.740 0.000 0.000 0.248 146 N C 0.833 176.350 175.510 0.012 0.000 1.062 146 N CA 1.314 54.373 53.050 0.015 0.000 0.704 146 N CB -1.295 37.211 38.487 0.033 0.000 0.968 146 N HN 0.990 nan 8.380 nan 0.000 0.547 147 G N -1.324 107.475 108.800 -0.001 0.000 2.189 147 G HA2 -0.390 3.570 3.960 0.000 0.000 0.267 147 G HA3 -0.390 3.570 3.960 0.000 0.000 0.267 147 G C 0.097 174.994 174.900 -0.004 0.000 0.975 147 G CA 1.164 46.264 45.100 -0.001 0.000 0.644 147 G HN 0.569 nan 8.290 nan 0.000 0.537 148 K N 0.221 120.618 120.400 -0.006 0.000 2.143 148 K HA 0.567 4.887 4.320 0.000 0.000 0.272 148 K C 0.305 176.852 176.600 -0.089 0.000 1.001 148 K CA -0.843 55.441 56.287 -0.006 0.000 0.915 148 K CB 2.445 34.987 32.500 0.071 0.000 1.047 148 K HN -0.001 nan 8.250 nan 0.000 0.458 149 V N 2.888 122.746 119.914 -0.093 0.000 2.479 149 V HA -0.036 4.084 4.120 0.000 0.000 0.281 149 V C 1.377 177.262 176.094 -0.348 0.000 1.031 149 V CA 0.454 62.659 62.300 -0.158 0.000 1.038 149 V CB 0.763 32.526 31.823 -0.100 0.000 0.981 149 V HN 1.055 nan 8.190 nan 0.000 0.478 150 T N 0.923 115.192 114.554 -0.475 0.000 2.990 150 T HA 0.532 4.882 4.350 0.000 0.000 0.250 150 T C 0.659 175.114 174.700 -0.408 0.000 1.041 150 T CA 0.442 62.021 62.100 -0.868 0.000 1.010 150 T CB 0.692 69.044 68.868 -0.860 0.000 1.003 150 T HN 1.144 nan 8.240 nan 0.000 0.499 151 G N 0.483 109.145 108.800 -0.231 0.000 2.317 151 G HA2 0.486 4.446 3.960 0.000 0.000 0.293 151 G HA3 0.486 4.446 3.960 0.000 0.000 0.293 151 G C -2.262 172.587 174.900 -0.086 0.000 1.287 151 G CA -1.014 44.010 45.100 -0.128 0.000 0.850 151 G HN 0.335 nan 8.290 nan 0.000 0.515 152 I N 0.127 120.667 120.570 -0.049 0.000 2.498 152 I HA 0.582 4.752 4.170 0.000 0.000 0.290 152 I C -0.642 175.467 176.117 -0.013 0.000 1.032 152 I CA -1.214 60.068 61.300 -0.031 0.000 1.073 152 I CB 2.205 40.191 38.000 -0.024 0.000 1.251 152 I HN 0.396 nan 8.210 nan 0.000 0.426 153 V N 6.272 126.178 119.914 -0.014 0.000 2.378 153 V HA 0.400 4.520 4.120 0.000 0.000 0.288 153 V C 0.051 176.133 176.094 -0.021 0.000 1.016 153 V CA -0.376 61.922 62.300 -0.004 0.000 0.840 153 V CB 1.493 33.314 31.823 -0.003 0.000 0.994 153 V HN 0.627 nan 8.190 nan 0.000 0.431 154 E N 3.565 123.723 120.200 -0.069 0.000 2.436 154 E HA -0.029 4.321 4.350 0.000 0.000 0.262 154 E C 0.795 177.389 176.600 -0.010 0.000 1.063 154 E CA 0.548 56.880 56.400 -0.113 0.000 0.944 154 E CB 0.659 30.148 29.700 -0.353 0.000 0.950 154 E HN 0.931 nan 8.360 nan 0.000 0.444 155 H N 3.132 122.166 119.070 -0.059 0.000 2.319 155 H HA -0.135 4.421 4.556 0.000 0.000 0.297 155 H C 1.457 176.776 175.328 -0.015 0.000 1.097 155 H CA 2.192 58.224 56.048 -0.026 0.000 1.285 155 H CB 0.426 30.168 29.762 -0.034 0.000 1.368 155 H HN 0.240 nan 8.280 nan 0.000 0.495 156 K N 0.232 120.656 120.400 0.041 0.000 2.103 156 K HA -0.123 4.197 4.320 0.000 0.000 0.207 156 K C 1.486 178.073 176.600 -0.021 0.000 1.048 156 K CA 1.560 57.853 56.287 0.012 0.000 0.930 156 K CB -0.126 32.416 32.500 0.071 0.000 0.716 156 K HN 0.618 nan 8.250 nan 0.000 0.444 157 D N 0.659 121.066 120.400 0.011 0.000 2.348 157 D HA 0.027 4.667 4.640 0.000 0.000 0.211 157 D C 0.415 176.700 176.300 -0.025 0.000 0.998 157 D CA 0.087 54.100 54.000 0.021 0.000 0.873 157 D CB 0.268 41.125 40.800 0.094 0.000 0.925 157 D HN 0.053 nan 8.370 nan 0.000 0.524 158 A N 1.707 124.482 122.820 -0.074 0.000 2.425 158 A HA 0.318 4.638 4.320 0.000 0.000 0.249 158 A C 0.936 178.463 177.584 -0.095 0.000 1.084 158 A CA -0.340 51.647 52.037 -0.083 0.000 0.781 158 A CB 0.274 19.212 19.000 -0.104 0.000 1.019 158 A HN 0.125 nan 8.150 nan 0.000 0.490 159 T N 0.042 114.561 114.554 -0.060 0.000 2.788 159 T HA 0.227 4.577 4.350 0.000 0.000 0.287 159 T C 0.434 175.099 174.700 -0.058 0.000 1.007 159 T CA 0.265 62.334 62.100 -0.052 0.000 1.005 159 T CB 0.488 69.337 68.868 -0.032 0.000 1.012 159 T HN 0.520 nan 8.240 nan 0.000 0.530 160 D N -0.239 120.133 120.400 -0.047 0.000 2.182 160 D HA -0.100 4.540 4.640 0.000 0.000 0.201 160 D C 1.911 178.195 176.300 -0.026 0.000 0.986 160 D CA 1.379 55.355 54.000 -0.038 0.000 0.847 160 D CB -0.067 40.718 40.800 -0.025 0.000 0.942 160 D HN 0.858 nan 8.370 nan 0.000 0.467 161 E N 0.173 120.360 120.200 -0.023 0.000 2.072 161 E HA -0.167 4.183 4.350 0.000 0.000 0.190 161 E C 1.777 178.367 176.600 -0.017 0.000 0.982 161 E CA 0.643 57.034 56.400 -0.016 0.000 0.803 161 E CB 0.096 29.788 29.700 -0.014 0.000 0.755 161 E HN 0.322 nan 8.360 nan 0.000 0.453 162 Q N -0.045 119.741 119.800 -0.023 0.000 2.224 162 Q HA -0.069 4.271 4.340 0.000 0.000 0.203 162 Q C 2.004 177.995 176.000 -0.015 0.000 0.970 162 Q CA 0.784 56.575 55.803 -0.021 0.000 0.865 162 Q CB 0.014 28.735 28.738 -0.027 0.000 0.922 162 Q HN 0.151 nan 8.270 nan 0.000 0.445 163 R N 0.171 120.656 120.500 -0.025 0.000 2.316 163 R HA -0.051 4.289 4.340 0.000 0.000 0.202 163 R C 1.648 177.964 176.300 0.026 0.000 1.029 163 R CA 0.427 56.524 56.100 -0.004 0.000 1.018 163 R CB 0.237 30.509 30.300 -0.046 0.000 0.888 163 R HN 0.242 nan 8.270 nan 0.000 0.471 164 Q N 0.244 120.050 119.800 0.010 0.000 2.389 164 Q HA 0.080 4.420 4.340 0.000 0.000 0.204 164 Q C 0.631 176.637 176.000 0.010 0.000 0.944 164 Q CA 0.469 56.279 55.803 0.012 0.000 0.908 164 Q CB 0.253 28.992 28.738 0.002 0.000 1.002 164 Q HN 0.350 nan 8.270 nan 0.000 0.493 165 I N 2.143 122.718 120.570 0.008 0.000 2.668 165 I HA -0.128 4.042 4.170 0.000 0.000 0.285 165 I C 1.319 177.440 176.117 0.007 0.000 1.168 165 I CA 0.534 61.835 61.300 0.002 0.000 1.424 165 I CB 0.438 38.437 38.000 -0.002 0.000 1.377 165 I HN 0.072 nan 8.210 nan 0.000 0.560 166 Q N 4.115 123.910 119.800 -0.008 0.000 2.319 166 Q HA 0.076 4.416 4.340 0.000 0.000 0.209 166 Q C 0.294 176.270 176.000 -0.040 0.000 0.884 166 Q CA 0.039 55.832 55.803 -0.017 0.000 0.938 166 Q CB 0.484 29.208 28.738 -0.025 0.000 1.098 166 Q HN 0.609 nan 8.270 nan 0.000 0.517 167 E N 1.998 122.177 120.200 -0.034 0.000 2.194 167 E HA 0.255 4.605 4.350 0.000 0.000 0.284 167 E C -0.812 175.765 176.600 -0.038 0.000 1.035 167 E CA -0.494 55.882 56.400 -0.039 0.000 0.836 167 E CB 0.501 30.190 29.700 -0.019 0.000 1.070 167 E HN 0.127 nan 8.360 nan 0.000 0.401 168 I N 1.475 122.001 120.570 -0.073 0.000 2.910 168 I HA 0.460 4.630 4.170 0.000 0.000 0.310 168 I C -0.466 175.611 176.117 -0.067 0.000 1.043 168 I CA -1.178 60.078 61.300 -0.072 0.000 1.053 168 I CB 1.413 39.314 38.000 -0.164 0.000 1.242 168 I HN 0.302 nan 8.210 nan 0.000 0.452 169 N N 1.410 120.100 118.700 -0.017 0.000 2.458 169 N HA 0.203 4.943 4.740 0.000 0.000 0.270 169 N C 0.852 176.354 175.510 -0.013 0.000 1.102 169 N CA 0.362 53.402 53.050 -0.017 0.000 0.967 169 N CB 1.007 39.498 38.487 0.006 0.000 1.078 169 N HN 0.876 nan 8.380 nan 0.000 0.471 170 T N 0.634 115.148 114.554 -0.066 0.000 3.088 170 T HA 0.206 4.556 4.350 0.000 0.000 0.259 170 T C 1.325 175.961 174.700 -0.108 0.000 1.122 170 T CA 0.616 62.675 62.100 -0.068 0.000 1.095 170 T CB -0.331 68.484 68.868 -0.088 0.000 0.930 170 T HN 0.736 nan 8.240 nan 0.000 0.508 171 G N 1.171 109.851 108.800 -0.200 0.000 2.234 171 G HA2 -0.176 3.784 3.960 0.000 0.000 0.235 171 G HA3 -0.176 3.784 3.960 0.000 0.000 0.235 171 G C -0.001 174.483 174.900 -0.692 0.000 0.997 171 G CA -0.086 44.666 45.100 -0.581 0.000 0.623 171 G HN 0.626 nan 8.290 nan 0.000 0.514 172 I N 1.955 122.299 120.570 -0.377 0.000 2.365 172 I HA 0.630 4.800 4.170 0.000 0.000 0.291 172 I C 0.350 176.371 176.117 -0.161 0.000 1.004 172 I CA -0.875 60.265 61.300 -0.266 0.000 1.311 172 I CB 1.234 39.131 38.000 -0.171 0.000 1.401 172 I HN 0.371 nan 8.210 nan 0.000 0.491 173 L N 6.154 127.308 121.223 -0.115 0.000 2.600 173 L HA 0.748 5.088 4.340 0.000 0.000 0.257 173 L C -1.122 175.728 176.870 -0.033 0.000 1.048 173 L CA -0.775 54.027 54.840 -0.063 0.000 0.869 173 L CB 1.814 43.846 42.059 -0.046 0.000 1.482 173 L HN 0.542 nan 8.230 nan 0.000 0.408 174 I N -0.064 120.500 120.570 -0.011 0.000 2.827 174 I HA 0.936 5.106 4.170 0.000 0.000 0.298 174 I C -1.365 174.777 176.117 0.041 0.000 1.235 174 I CA -0.326 60.973 61.300 -0.002 0.000 1.021 174 I CB 1.996 39.986 38.000 -0.016 0.000 1.259 174 I HN 1.251 nan 8.210 nan 0.000 0.427 175 A N 5.309 128.157 122.820 0.046 0.000 2.586 175 A HA 0.374 4.694 4.320 0.000 0.000 0.290 175 A C -1.448 176.153 177.584 0.027 0.000 1.086 175 A CA -0.760 51.341 52.037 0.106 0.000 0.665 175 A CB 1.350 20.537 19.000 0.312 0.000 1.279 175 A HN 0.772 nan 8.150 nan 0.000 0.423 176 N N 0.228 118.939 118.700 0.019 0.000 2.454 176 N HA 0.098 4.838 4.740 0.000 0.000 0.254 176 N C 1.298 176.762 175.510 -0.077 0.000 1.228 176 N CA 0.810 53.837 53.050 -0.038 0.000 0.900 176 N CB 1.269 39.727 38.487 -0.048 0.000 1.089 176 N HN 0.843 nan 8.380 nan 0.000 0.449 177 G N 2.919 111.681 108.800 -0.063 0.000 2.440 177 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 177 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 177 G C 1.419 176.313 174.900 -0.009 0.000 1.154 177 G CA 1.142 46.228 45.100 -0.024 0.000 0.767 177 G HN 0.764 nan 8.290 nan 0.000 0.552 178 A N 1.011 123.794 122.820 -0.061 0.000 1.877 178 A HA -0.060 4.260 4.320 0.000 0.000 0.216 178 A C 2.119 179.557 177.584 -0.245 0.000 1.186 178 A CA 2.061 54.035 52.037 -0.105 0.000 0.620 178 A CB -0.462 18.481 19.000 -0.095 0.000 0.822 178 A HN 0.299 nan 8.150 nan 0.000 0.443 179 D N -0.800 119.376 120.400 -0.374 0.000 2.104 179 D HA -0.181 4.459 4.640 0.000 0.000 0.194 179 D C 1.853 177.571 176.300 -0.970 0.000 0.994 179 D CA 1.868 55.354 54.000 -0.857 0.000 0.830 179 D CB -0.394 39.814 40.800 -0.987 0.000 0.959 179 D HN 0.396 nan 8.370 nan 0.000 0.452 180 M N 1.496 120.860 119.600 -0.394 0.000 2.082 180 M HA -0.200 4.280 4.480 0.000 0.000 0.258 180 M C 1.774 178.118 176.300 0.075 0.000 1.069 180 M CA 1.707 57.027 55.300 0.034 0.000 1.102 180 M CB -0.161 32.522 32.600 0.139 0.000 1.336 180 M HN -0.183 nan 8.290 nan 0.000 0.404 181 K N -0.746 119.675 120.400 0.036 0.000 2.063 181 K HA -0.181 4.139 4.320 0.000 0.000 0.208 181 K C 2.090 178.669 176.600 -0.035 0.000 1.048 181 K CA 1.872 58.178 56.287 0.030 0.000 0.928 181 K CB -0.268 32.237 32.500 0.008 0.000 0.713 181 K HN 0.439 nan 8.250 nan 0.000 0.442 182 R N -0.233 120.168 120.500 -0.165 0.000 2.081 182 R HA -0.124 4.216 4.340 0.000 0.000 0.235 182 R C 2.198 178.491 176.300 -0.010 0.000 1.131 182 R CA 1.440 57.444 56.100 -0.160 0.000 0.960 182 R CB -0.166 29.943 30.300 -0.317 0.000 0.856 182 R HN 0.331 nan 8.270 nan 0.000 0.436 183 W N 0.919 122.256 121.300 0.062 0.000 2.436 183 W HA 0.002 4.662 4.660 0.000 0.000 0.284 183 W C 1.890 178.454 176.519 0.075 0.000 1.225 183 W CA 0.430 57.816 57.345 0.069 0.000 1.271 183 W CB -0.744 28.762 29.460 0.077 0.000 1.114 183 W HN 0.104 nan 8.180 nan 0.000 0.559 184 L N 0.356 121.749 121.223 0.283 0.000 2.083 184 L HA -0.167 4.173 4.340 0.000 0.000 0.209 184 L C 2.513 179.456 176.870 0.121 0.000 1.083 184 L CA 1.467 56.421 54.840 0.190 0.000 0.752 184 L CB -1.047 41.095 42.059 0.139 0.000 0.899 184 L HN -0.136 nan 8.230 nan 0.000 0.433 185 A N -0.391 122.485 122.820 0.094 0.000 2.168 185 A HA -0.104 4.216 4.320 0.000 0.000 0.215 185 A C 1.997 179.634 177.584 0.087 0.000 1.152 185 A CA 0.901 52.971 52.037 0.056 0.000 0.716 185 A CB -0.190 18.825 19.000 0.025 0.000 0.794 185 A HN 0.352 nan 8.150 nan 0.000 0.465 186 K N -0.425 120.057 120.400 0.136 0.000 2.374 186 K HA 0.293 4.613 4.320 0.000 0.000 0.196 186 K C -0.360 176.331 176.600 0.152 0.000 1.023 186 K CA -0.215 56.157 56.287 0.141 0.000 1.103 186 K CB 0.139 32.742 32.500 0.172 0.000 0.848 186 K HN 0.386 nan 8.250 nan 0.000 0.528 187 L N 2.295 123.626 121.223 0.181 0.000 2.416 187 L HA 0.072 4.412 4.340 0.000 0.000 0.272 187 L C 0.612 177.656 176.870 0.289 0.000 1.161 187 L CA 0.100 55.079 54.840 0.233 0.000 0.845 187 L CB 0.526 42.769 42.059 0.306 0.000 1.119 187 L HN 0.154 nan 8.230 nan 0.000 0.464 188 T N -1.822 112.834 114.554 0.171 0.000 2.906 188 T HA 0.313 4.663 4.350 0.000 0.000 0.295 188 T C 0.070 174.600 174.700 -0.283 0.000 1.075 188 T CA -0.994 61.136 62.100 0.050 0.000 1.005 188 T CB 1.685 70.558 68.868 0.008 0.000 1.136 188 T HN 0.610 nan 8.240 nan 0.000 0.498 189 N N 0.375 118.753 118.700 -0.537 0.000 2.380 189 N HA 0.052 4.792 4.740 0.000 0.000 0.255 189 N C -0.350 174.917 175.510 -0.406 0.000 1.158 189 N CA -0.511 52.118 53.050 -0.702 0.000 0.878 189 N CB -0.317 37.559 38.487 -1.018 0.000 1.138 189 N HN 0.557 nan 8.380 nan 0.000 0.509 190 N N 1.546 120.081 118.700 -0.275 0.000 2.968 190 N HA 0.057 4.797 4.740 0.000 0.000 0.271 190 N C -1.141 174.264 175.510 -0.174 0.000 1.174 190 N CA -0.284 52.659 53.050 -0.179 0.000 1.096 190 N CB -0.485 37.938 38.487 -0.106 0.000 1.403 190 N HN 0.533 nan 8.380 nan 0.000 0.522 191 N N -0.688 117.884 118.700 -0.213 0.000 2.972 191 N HA 0.412 5.152 4.740 0.000 0.000 0.262 191 N C 0.350 175.804 175.510 -0.094 0.000 1.478 191 N CA -0.595 52.360 53.050 -0.158 0.000 0.841 191 N CB 0.140 38.440 38.487 -0.312 0.000 1.512 191 N HN -0.074 nan 8.380 nan 0.000 0.548 192 A N -1.001 121.822 122.820 0.005 0.000 2.131 192 A HA -0.139 4.181 4.320 0.000 0.000 0.220 192 A C 1.409 179.004 177.584 0.019 0.000 1.158 192 A CA 1.411 53.462 52.037 0.024 0.000 0.665 192 A CB -0.684 18.353 19.000 0.061 0.000 0.795 192 A HN 0.681 nan 8.150 nan 0.000 0.460 193 Q N -2.440 117.369 119.800 0.016 0.000 2.246 193 Q HA 0.293 4.633 4.340 0.000 0.000 0.222 193 Q C 0.963 176.915 176.000 -0.079 0.000 0.851 193 Q CA 0.288 56.096 55.803 0.009 0.000 0.945 193 Q CB 0.601 29.414 28.738 0.125 0.000 1.122 193 Q HN 0.807 nan 8.270 nan 0.000 0.508 194 G N 1.746 110.444 108.800 -0.169 0.000 2.198 194 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 194 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 194 G C -0.240 174.480 174.900 -0.300 0.000 1.025 194 G CA 0.519 45.487 45.100 -0.220 0.000 0.769 194 G HN 0.319 nan 8.290 nan 0.000 0.507 195 E N -1.479 118.501 120.200 -0.367 0.000 2.264 195 E HA 0.584 4.934 4.350 0.000 0.000 0.260 195 E C -0.830 175.457 176.600 -0.521 0.000 0.961 195 E CA -1.092 55.124 56.400 -0.306 0.000 0.834 195 E CB 1.010 30.704 29.700 -0.011 0.000 1.230 195 E HN 0.219 nan 8.360 nan 0.000 0.412 196 Y N 0.943 121.205 120.300 -0.063 0.000 2.454 196 Y HA 0.178 4.728 4.550 0.000 0.000 0.345 196 Y C -0.532 175.453 175.900 0.141 0.000 0.970 196 Y CA -0.405 57.690 58.100 -0.008 0.000 1.204 196 Y CB 0.149 38.662 38.460 0.088 0.000 1.122 196 Y HN 0.329 nan 8.280 nan 0.000 0.514 197 Y N 3.874 124.258 120.300 0.140 0.000 2.393 197 Y HA 0.033 4.583 4.550 0.000 0.000 0.338 197 Y C 1.360 177.349 175.900 0.147 0.000 1.029 197 Y CA -0.820 57.352 58.100 0.119 0.000 1.239 197 Y CB 0.888 39.391 38.460 0.071 0.000 1.170 197 Y HN 0.642 nan 8.280 nan 0.000 0.515 198 I N 2.828 123.587 120.570 0.315 0.000 2.454 198 I HA -0.242 3.928 4.170 0.000 0.000 0.254 198 I C 2.315 178.549 176.117 0.195 0.000 1.156 198 I CA 1.848 63.299 61.300 0.251 0.000 1.433 198 I CB -0.339 37.814 38.000 0.255 0.000 1.082 198 I HN 0.758 nan 8.210 nan 0.000 0.432 199 T N -3.050 111.614 114.554 0.183 0.000 3.025 199 T HA -0.122 4.228 4.350 0.000 0.000 0.270 199 T C 1.518 176.270 174.700 0.086 0.000 1.126 199 T CA 1.203 63.362 62.100 0.100 0.000 1.105 199 T CB -0.600 68.291 68.868 0.039 0.000 0.884 199 T HN 0.275 nan 8.240 nan 0.000 0.522 200 D N 1.599 122.087 120.400 0.146 0.000 2.312 200 D HA 0.044 4.684 4.640 0.000 0.000 0.211 200 D C 1.983 178.290 176.300 0.013 0.000 0.964 200 D CA 0.480 54.541 54.000 0.102 0.000 0.877 200 D CB -0.343 40.540 40.800 0.138 0.000 0.924 200 D HN 0.726 nan 8.370 nan 0.000 0.515 201 I N -2.280 118.283 120.570 -0.011 0.000 2.614 201 I HA -0.170 4.000 4.170 0.000 0.000 0.258 201 I C 1.622 177.500 176.117 -0.399 0.000 1.189 201 I CA 0.575 61.761 61.300 -0.190 0.000 1.462 201 I CB -0.200 37.753 38.000 -0.079 0.000 1.092 201 I HN -0.176 nan 8.210 nan 0.000 0.442 202 I N 2.786 123.223 120.570 -0.221 0.000 2.113 202 I HA -0.242 3.928 4.170 0.000 0.000 0.238 202 I C 3.097 179.112 176.117 -0.170 0.000 1.070 202 I CA 1.873 63.043 61.300 -0.215 0.000 1.332 202 I CB -1.787 36.139 38.000 -0.124 0.000 1.044 202 I HN 0.346 nan 8.210 nan 0.000 0.402 203 A N 0.711 123.474 122.820 -0.094 0.000 1.972 203 A HA -0.146 4.174 4.320 0.000 0.000 0.219 203 A C 2.430 180.005 177.584 -0.015 0.000 1.169 203 A CA 1.279 53.308 52.037 -0.014 0.000 0.635 203 A CB -0.806 18.197 19.000 0.004 0.000 0.810 203 A HN 0.422 nan 8.150 nan 0.000 0.446 204 L N -1.022 120.126 121.223 -0.125 0.000 2.056 204 L HA -0.153 4.187 4.340 0.000 0.000 0.207 204 L C 3.078 179.814 176.870 -0.225 0.000 1.078 204 L CA 0.995 55.755 54.840 -0.134 0.000 0.749 204 L CB -0.469 41.507 42.059 -0.140 0.000 0.901 204 L HN 0.424 nan 8.230 nan 0.000 0.433 205 A N -0.829 121.663 122.820 -0.546 0.000 1.898 205 A HA -0.278 4.042 4.320 0.000 0.000 0.216 205 A C 2.190 179.736 177.584 -0.065 0.000 1.181 205 A CA 1.351 53.133 52.037 -0.425 0.000 0.620 205 A CB -0.878 17.672 19.000 -0.750 0.000 0.819 205 A HN 0.451 nan 8.150 nan 0.000 0.442 206 Y N 0.291 120.497 120.300 -0.157 0.000 2.207 206 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 206 Y C 2.426 178.311 175.900 -0.026 0.000 1.156 206 Y CA 2.289 60.346 58.100 -0.072 0.000 1.182 206 Y CB -0.290 38.126 38.460 -0.073 0.000 0.979 206 Y HN 0.337 nan 8.280 nan 0.000 0.521 207 Q N 0.525 120.305 119.800 -0.034 0.000 2.167 207 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 207 Q C 1.593 177.560 176.000 -0.056 0.000 0.970 207 Q CA 1.696 57.462 55.803 -0.061 0.000 0.855 207 Q CB -0.109 28.645 28.738 0.026 0.000 0.911 207 Q HN 0.599 nan 8.270 nan 0.000 0.438 208 E N -1.265 118.940 120.200 0.008 0.000 2.494 208 E HA 0.115 4.465 4.350 0.000 0.000 0.193 208 E C 0.471 177.070 176.600 -0.002 0.000 1.074 208 E CA 0.344 56.775 56.400 0.052 0.000 0.867 208 E CB 0.065 29.873 29.700 0.179 0.000 0.924 208 E HN 0.448 nan 8.360 nan 0.000 0.502 209 G N 2.127 110.868 108.800 -0.100 0.000 2.147 209 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 209 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 209 G C 0.104 174.980 174.900 -0.040 0.000 1.005 209 G CA -0.097 44.932 45.100 -0.119 0.000 0.713 209 G HN 0.022 nan 8.290 nan 0.000 0.515 210 R N 0.338 120.845 120.500 0.013 0.000 2.500 210 R HA 0.562 4.902 4.340 0.000 0.000 0.277 210 R C 0.285 176.627 176.300 0.069 0.000 1.026 210 R CA -0.728 55.420 56.100 0.080 0.000 1.058 210 R CB 0.909 31.327 30.300 0.196 0.000 1.078 210 R HN 0.569 nan 8.270 nan 0.000 0.509 211 E N 1.349 121.596 120.200 0.078 0.000 2.231 211 E HA 0.320 4.670 4.350 0.000 0.000 0.277 211 E C -0.814 175.821 176.600 0.059 0.000 0.999 211 E CA -0.676 55.769 56.400 0.076 0.000 0.827 211 E CB 0.905 30.640 29.700 0.057 0.000 1.101 211 E HN 0.317 nan 8.360 nan 0.000 0.393 212 I N 4.156 124.755 120.570 0.047 0.000 2.382 212 I HA 0.177 4.347 4.170 0.000 0.000 0.285 212 I C -0.824 175.287 176.117 -0.011 0.000 1.007 212 I CA -0.624 60.677 61.300 0.002 0.000 1.142 212 I CB 1.777 39.760 38.000 -0.029 0.000 1.289 212 I HN 0.247 nan 8.210 nan 0.000 0.453 213 V N 5.915 125.816 119.914 -0.022 0.000 2.383 213 V HA 0.622 4.742 4.120 0.000 0.000 0.275 213 V C 0.584 176.627 176.094 -0.084 0.000 1.036 213 V CA -0.672 61.603 62.300 -0.042 0.000 0.889 213 V CB 1.280 33.084 31.823 -0.032 0.000 0.985 213 V HN 0.805 nan 8.190 nan 0.000 0.459 214 A N 5.715 128.466 122.820 -0.115 0.000 2.362 214 A HA 0.695 5.015 4.320 0.000 0.000 0.276 214 A C -0.325 177.050 177.584 -0.349 0.000 1.153 214 A CA -0.263 51.654 52.037 -0.200 0.000 0.813 214 A CB 0.519 19.416 19.000 -0.173 0.000 1.081 214 A HN 0.673 nan 8.150 nan 0.000 0.507 215 V N 3.967 123.658 119.914 -0.373 0.000 2.715 215 V HA 0.449 4.569 4.120 0.000 0.000 0.310 215 V C -0.363 175.439 176.094 -0.488 0.000 1.054 215 V CA -0.791 61.275 62.300 -0.389 0.000 0.928 215 V CB 1.703 33.419 31.823 -0.179 0.000 1.007 215 V HN 0.940 nan 8.190 nan 0.000 0.437 216 H N 3.142 122.192 119.070 -0.033 0.000 2.569 216 H HA 0.557 5.113 4.556 0.000 0.000 0.357 216 H C -2.388 172.920 175.328 -0.033 0.000 1.153 216 H CA -1.821 54.204 56.048 -0.038 0.000 1.193 216 H CB 2.259 32.000 29.762 -0.036 0.000 1.602 216 H HN 0.471 nan 8.280 nan 0.000 0.523 217 P HA 0.166 nan 4.420 nan 0.000 0.279 217 P C 0.089 177.411 177.300 0.037 0.000 1.276 217 P CA -0.418 62.705 63.100 0.038 0.000 0.801 217 P CB 1.813 33.523 31.700 0.017 0.000 1.127 218 Q N -0.447 119.367 119.800 0.023 0.000 2.096 218 Q HA -0.005 4.335 4.340 0.000 0.000 0.197 218 Q C 0.281 176.288 176.000 0.011 0.000 0.964 218 Q CA 1.179 56.993 55.803 0.018 0.000 0.838 218 Q CB -0.095 28.654 28.738 0.017 0.000 0.906 218 Q HN 0.352 nan 8.270 nan 0.000 0.444 219 R N -0.300 120.207 120.500 0.011 0.000 2.807 219 R HA 0.330 4.670 4.340 0.000 0.000 0.276 219 R C 0.642 176.941 176.300 -0.000 0.000 0.979 219 R CA -0.364 55.740 56.100 0.007 0.000 0.928 219 R CB 1.152 31.463 30.300 0.019 0.000 1.191 219 R HN -0.053 nan 8.270 nan 0.000 0.471 220 L N 0.345 121.562 121.223 -0.011 0.000 2.083 220 L HA -0.189 4.151 4.340 0.000 0.000 0.209 220 L C 2.000 178.862 176.870 -0.012 0.000 1.083 220 L CA 1.897 56.722 54.840 -0.025 0.000 0.752 220 L CB -0.590 41.449 42.059 -0.034 0.000 0.899 220 L HN 0.814 nan 8.230 nan 0.000 0.433 221 S N 0.600 116.305 115.700 0.009 0.000 2.419 221 S HA -0.242 4.228 4.470 0.000 0.000 0.235 221 S C 1.644 176.254 174.600 0.017 0.000 1.019 221 S CA 1.392 59.606 58.200 0.024 0.000 0.982 221 S CB -0.578 62.656 63.200 0.056 0.000 0.789 221 S HN 0.728 nan 8.310 nan 0.000 0.490 222 E N 1.249 121.459 120.200 0.017 0.000 2.482 222 E HA 0.009 4.359 4.350 0.000 0.000 0.196 222 E C 1.390 177.987 176.600 -0.005 0.000 1.047 222 E CA 0.896 57.303 56.400 0.011 0.000 0.869 222 E CB -0.187 29.526 29.700 0.022 0.000 0.836 222 E HN 0.669 nan 8.360 nan 0.000 0.520 223 V N -2.500 117.408 119.914 -0.011 0.000 3.330 223 V HA 0.245 4.365 4.120 0.000 0.000 0.309 223 V C 0.159 176.251 176.094 -0.002 0.000 1.481 223 V CA -0.673 61.616 62.300 -0.018 0.000 1.068 223 V CB -0.147 31.651 31.823 -0.041 0.000 0.935 223 V HN 0.007 nan 8.190 nan 0.000 0.453 224 E N 1.805 122.013 120.200 0.013 0.000 2.360 224 E HA 0.507 4.857 4.350 0.000 0.000 0.269 224 E C 0.548 177.225 176.600 0.128 0.000 1.022 224 E CA 0.352 56.799 56.400 0.077 0.000 0.887 224 E CB 1.481 31.220 29.700 0.065 0.000 0.990 224 E HN 0.629 nan 8.360 nan 0.000 0.426 225 G N 1.054 110.009 108.800 0.257 0.000 2.462 225 G HA2 0.441 4.401 3.960 0.000 0.000 0.319 225 G HA3 0.441 4.401 3.960 0.000 0.000 0.319 225 G C -0.828 174.106 174.900 0.057 0.000 1.171 225 G CA -0.481 44.714 45.100 0.158 0.000 0.920 225 G HN 0.337 nan 8.290 nan 0.000 0.499 226 V N 1.697 121.612 119.914 0.001 0.000 2.376 226 V HA 0.271 4.391 4.120 0.000 0.000 0.287 226 V C -0.272 175.768 176.094 -0.090 0.000 1.015 226 V CA -0.784 61.489 62.300 -0.044 0.000 0.834 226 V CB 1.436 33.235 31.823 -0.039 0.000 1.001 226 V HN 0.733 nan 8.190 nan 0.000 0.428 227 N N 3.310 121.934 118.700 -0.126 0.000 2.227 227 N HA 0.121 4.861 4.740 0.000 0.000 0.196 227 N C 0.119 175.527 175.510 -0.171 0.000 1.142 227 N CA 0.141 53.095 53.050 -0.161 0.000 0.887 227 N CB 0.683 39.054 38.487 -0.194 0.000 1.022 227 N HN 0.877 nan 8.380 nan 0.000 0.500 228 N N -1.486 117.131 118.700 -0.138 0.000 2.934 228 N HA 0.282 5.022 4.740 0.000 0.000 0.253 228 N C 0.299 175.763 175.510 -0.077 0.000 1.466 228 N CA -0.609 52.370 53.050 -0.118 0.000 0.858 228 N CB 1.027 39.463 38.487 -0.084 0.000 1.459 228 N HN -0.410 nan 8.380 nan 0.000 0.532 229 R N -0.388 120.090 120.500 -0.037 0.000 2.148 229 R HA 0.012 4.352 4.340 0.000 0.000 0.227 229 R C 1.446 177.749 176.300 0.005 0.000 1.103 229 R CA 0.532 56.630 56.100 -0.004 0.000 0.983 229 R CB -1.301 29.020 30.300 0.036 0.000 0.874 229 R HN 0.661 nan 8.270 nan 0.000 0.451 230 L N 1.619 122.844 121.223 0.004 0.000 2.027 230 L HA -0.137 4.203 4.340 0.000 0.000 0.206 230 L C 2.125 178.996 176.870 0.002 0.000 1.074 230 L CA 1.775 56.619 54.840 0.007 0.000 0.745 230 L CB -0.523 41.539 42.059 0.006 0.000 0.898 230 L HN 0.102 nan 8.230 nan 0.000 0.433 231 Q N -0.936 118.856 119.800 -0.013 0.000 2.124 231 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 231 Q C 2.196 178.194 176.000 -0.003 0.000 0.977 231 Q CA 1.667 57.465 55.803 -0.008 0.000 0.850 231 Q CB -0.403 28.317 28.738 -0.030 0.000 0.901 231 Q HN 0.482 nan 8.270 nan 0.000 0.429 232 L N 0.278 121.494 121.223 -0.013 0.000 2.017 232 L HA -0.147 4.193 4.340 0.000 0.000 0.208 232 L C 2.330 179.206 176.870 0.011 0.000 1.073 232 L CA 1.897 56.734 54.840 -0.006 0.000 0.745 232 L CB -0.916 41.141 42.059 -0.004 0.000 0.894 232 L HN 0.017 nan 8.230 nan 0.000 0.432 233 S N -0.774 114.938 115.700 0.019 0.000 2.368 233 S HA -0.193 4.277 4.470 0.000 0.000 0.225 233 S C 2.137 176.755 174.600 0.030 0.000 1.030 233 S CA 1.382 59.598 58.200 0.028 0.000 0.999 233 S CB -0.194 63.023 63.200 0.028 0.000 0.844 233 S HN 0.507 nan 8.310 nan 0.000 0.459 234 R N 0.311 120.827 120.500 0.026 0.000 2.096 234 R HA 0.035 4.375 4.340 0.000 0.000 0.235 234 R C 2.366 178.689 176.300 0.038 0.000 1.127 234 R CA 1.207 57.326 56.100 0.031 0.000 0.968 234 R CB -0.431 29.886 30.300 0.028 0.000 0.861 234 R HN 0.388 nan 8.270 nan 0.000 0.440 235 L N 0.698 121.938 121.223 0.029 0.000 2.056 235 L HA -0.194 4.146 4.340 0.000 0.000 0.207 235 L C 2.420 179.320 176.870 0.050 0.000 1.078 235 L CA 1.458 56.314 54.840 0.026 0.000 0.749 235 L CB -0.215 41.837 42.059 -0.011 0.000 0.901 235 L HN 0.168 nan 8.230 nan 0.000 0.433 236 E N 0.124 120.350 120.200 0.043 0.000 2.058 236 E HA -0.248 4.102 4.350 0.000 0.000 0.194 236 E C 2.266 178.936 176.600 0.116 0.000 0.997 236 E CA 1.414 57.862 56.400 0.080 0.000 0.801 236 E CB 0.020 29.753 29.700 0.056 0.000 0.746 236 E HN 0.148 nan 8.360 nan 0.000 0.450 237 R N 0.052 120.598 120.500 0.078 0.000 2.083 237 R HA -0.090 4.250 4.340 0.000 0.000 0.237 237 R C 2.476 178.824 176.300 0.079 0.000 1.137 237 R CA 1.386 57.528 56.100 0.069 0.000 0.951 237 R CB -1.158 29.172 30.300 0.049 0.000 0.851 237 R HN 0.239 nan 8.270 nan 0.000 0.434 238 V N 0.390 120.353 119.914 0.083 0.000 2.295 238 V HA -0.269 3.851 4.120 0.000 0.000 0.246 238 V C 2.142 178.308 176.094 0.119 0.000 1.049 238 V CA 1.785 64.134 62.300 0.082 0.000 1.024 238 V CB -0.742 31.125 31.823 0.073 0.000 0.648 238 V HN 0.223 nan 8.190 nan 0.000 0.447 239 Y N 0.876 121.180 120.300 0.008 0.000 2.181 239 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 239 Y C 2.699 178.618 175.900 0.032 0.000 1.146 239 Y CA 1.705 59.812 58.100 0.011 0.000 1.164 239 Y CB -0.193 38.264 38.460 -0.006 0.000 0.982 239 Y HN 0.216 nan 8.280 nan 0.000 0.515 240 Q N -0.403 119.445 119.800 0.081 0.000 2.119 240 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 240 Q C 2.450 178.452 176.000 0.003 0.000 0.972 240 Q CA 1.592 57.398 55.803 0.003 0.000 0.847 240 Q CB -0.520 28.248 28.738 0.051 0.000 0.903 240 Q HN 0.441 nan 8.270 nan 0.000 0.433 241 S N 1.186 116.898 115.700 0.020 0.000 2.368 241 S HA -0.134 4.336 4.470 0.000 0.000 0.224 241 S C 1.801 176.393 174.600 -0.015 0.000 1.029 241 S CA 1.120 59.331 58.200 0.019 0.000 0.988 241 S CB -0.066 63.148 63.200 0.023 0.000 0.838 241 S HN 0.436 nan 8.310 nan 0.000 0.462 242 E N 1.125 121.297 120.200 -0.047 0.000 2.072 242 E HA -0.150 4.200 4.350 0.000 0.000 0.191 242 E C 2.329 178.864 176.600 -0.108 0.000 0.985 242 E CA 0.869 57.228 56.400 -0.069 0.000 0.801 242 E CB -0.147 29.513 29.700 -0.065 0.000 0.750 242 E HN 0.538 nan 8.360 nan 0.000 0.452 243 Q N 0.272 119.959 119.800 -0.189 0.000 2.079 243 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 243 Q C 2.273 178.257 176.000 -0.027 0.000 0.974 243 Q CA 1.225 56.937 55.803 -0.153 0.000 0.840 243 Q CB -0.131 28.479 28.738 -0.213 0.000 0.898 243 Q HN 0.240 nan 8.270 nan 0.000 0.430 244 A N 1.313 124.148 122.820 0.025 0.000 1.902 244 A HA -0.227 4.093 4.320 0.000 0.000 0.217 244 A C 1.831 179.380 177.584 -0.058 0.000 1.181 244 A CA 1.439 53.487 52.037 0.018 0.000 0.623 244 A CB -0.407 18.646 19.000 0.090 0.000 0.818 244 A HN 0.318 nan 8.150 nan 0.000 0.443 245 E N -0.045 120.131 120.200 -0.040 0.000 2.077 245 E HA -0.207 4.143 4.350 0.000 0.000 0.193 245 E C 2.059 178.629 176.600 -0.049 0.000 0.989 245 E CA 1.402 57.775 56.400 -0.045 0.000 0.800 245 E CB -0.191 29.491 29.700 -0.030 0.000 0.746 245 E HN 0.610 nan 8.360 nan 0.000 0.452 246 K N 0.650 121.023 120.400 -0.044 0.000 2.057 246 K HA -0.129 4.191 4.320 0.000 0.000 0.207 246 K C 2.275 178.849 176.600 -0.042 0.000 1.049 246 K CA 0.964 57.232 56.287 -0.032 0.000 0.931 246 K CB -0.177 32.310 32.500 -0.022 0.000 0.714 246 K HN 0.096 nan 8.250 nan 0.000 0.440 247 L N 0.876 122.056 121.223 -0.073 0.000 2.046 247 L HA -0.212 4.128 4.340 0.000 0.000 0.208 247 L C 2.361 179.129 176.870 -0.170 0.000 1.077 247 L CA 1.120 55.877 54.840 -0.138 0.000 0.747 247 L CB -0.428 41.500 42.059 -0.218 0.000 0.896 247 L HN 0.172 nan 8.230 nan 0.000 0.432 248 L N -0.705 120.427 121.223 -0.151 0.000 2.017 248 L HA -0.238 4.102 4.340 0.000 0.000 0.208 248 L C 2.479 179.297 176.870 -0.086 0.000 1.073 248 L CA 1.216 55.977 54.840 -0.132 0.000 0.745 248 L CB -0.433 41.561 42.059 -0.109 0.000 0.894 248 L HN 0.232 nan 8.230 nan 0.000 0.432 249 L N -0.422 120.765 121.223 -0.061 0.000 2.131 249 L HA -0.178 4.162 4.340 0.000 0.000 0.210 249 L C 2.555 179.412 176.870 -0.022 0.000 1.092 249 L CA 1.004 55.823 54.840 -0.035 0.000 0.759 249 L CB -0.627 41.419 42.059 -0.022 0.000 0.903 249 L HN 0.247 nan 8.230 nan 0.000 0.435 250 A N -0.615 122.194 122.820 -0.018 0.000 2.235 250 A HA 0.268 4.588 4.320 0.000 0.000 0.208 250 A C 1.686 179.284 177.584 0.024 0.000 1.172 250 A CA 0.844 52.899 52.037 0.031 0.000 0.786 250 A CB -0.393 18.666 19.000 0.099 0.000 0.804 250 A HN 0.543 nan 8.150 nan 0.000 0.479 251 G N -2.081 106.692 108.800 -0.045 0.000 2.148 251 G HA2 -0.146 3.814 3.960 0.000 0.000 0.203 251 G HA3 -0.146 3.814 3.960 0.000 0.000 0.203 251 G C -0.004 174.818 174.900 -0.130 0.000 0.993 251 G CA -0.047 45.022 45.100 -0.051 0.000 0.661 251 G HN 0.744 nan 8.290 nan 0.000 0.518 252 V N 1.508 121.276 119.914 -0.244 0.000 2.383 252 V HA 0.635 4.755 4.120 0.000 0.000 0.275 252 V C 0.655 176.605 176.094 -0.240 0.000 1.036 252 V CA -0.542 61.568 62.300 -0.318 0.000 0.889 252 V CB 1.526 33.047 31.823 -0.505 0.000 0.985 252 V HN 0.338 nan 8.190 nan 0.000 0.459 253 M N 7.234 126.720 119.600 -0.189 0.000 2.383 253 M HA 0.369 4.849 4.480 0.000 0.000 0.337 253 M C -0.757 175.426 176.300 -0.195 0.000 1.422 253 M CA -0.113 55.093 55.300 -0.157 0.000 1.333 253 M CB -0.454 32.082 32.600 -0.106 0.000 1.488 253 M HN 0.446 nan 8.290 nan 0.000 0.454 254 L N 4.609 125.694 121.223 -0.231 0.000 2.265 254 L HA 0.359 4.699 4.340 0.000 0.000 0.288 254 L C 1.224 178.012 176.870 -0.137 0.000 1.058 254 L CA -0.729 53.958 54.840 -0.255 0.000 0.809 254 L CB 0.794 42.636 42.059 -0.362 0.000 1.179 254 L HN 0.595 nan 8.230 nan 0.000 0.429 255 R N 1.009 121.451 120.500 -0.096 0.000 2.200 255 R HA -0.091 4.249 4.340 0.000 0.000 0.234 255 R C -0.113 176.167 176.300 -0.034 0.000 1.127 255 R CA 0.995 57.062 56.100 -0.055 0.000 0.989 255 R CB -0.166 30.109 30.300 -0.041 0.000 0.869 255 R HN 0.590 nan 8.270 nan 0.000 0.459 256 D N -2.419 117.966 120.400 -0.025 0.000 2.354 256 D HA 0.148 4.788 4.640 0.000 0.000 0.230 256 D C -2.324 173.989 176.300 0.021 0.000 1.361 256 D CA -1.846 52.154 54.000 0.001 0.000 0.992 256 D CB 1.542 42.355 40.800 0.021 0.000 1.409 256 D HN -0.230 nan 8.370 nan 0.000 0.573 257 P HA -0.074 nan 4.420 nan 0.000 0.217 257 P C 1.035 178.383 177.300 0.080 0.000 1.148 257 P CA 1.152 64.267 63.100 0.024 0.000 0.828 257 P CB 0.320 32.017 31.700 -0.004 0.000 0.783 258 A N -0.822 122.033 122.820 0.059 0.000 2.167 258 A HA -0.017 4.303 4.320 0.000 0.000 0.214 258 A C 1.426 179.055 177.584 0.075 0.000 1.151 258 A CA 0.675 52.749 52.037 0.061 0.000 0.735 258 A CB -0.539 18.485 19.000 0.040 0.000 0.802 258 A HN 0.113 nan 8.150 nan 0.000 0.467 259 R N -1.201 119.357 120.500 0.097 0.000 2.886 259 R HA 0.411 4.752 4.340 0.000 0.000 0.306 259 R C -1.528 174.875 176.300 0.172 0.000 1.300 259 R CA -0.115 56.044 56.100 0.098 0.000 1.441 259 R CB 0.274 30.617 30.300 0.072 0.000 1.328 259 R HN 0.332 nan 8.270 nan 0.000 0.629 260 F N 0.232 120.180 119.950 -0.005 0.000 2.596 260 F HA 0.389 4.916 4.527 0.000 0.000 0.311 260 F C -1.731 174.069 175.800 -0.001 0.000 1.116 260 F CA -0.945 57.049 58.000 -0.011 0.000 0.957 260 F CB 2.034 41.019 39.000 -0.025 0.000 1.250 260 F HN 0.037 nan 8.300 nan 0.000 0.444 261 D N 5.101 124.909 120.400 -0.986 0.000 2.787 261 D HA 0.511 5.151 4.640 0.000 0.000 0.246 261 D C -1.785 173.969 176.300 -0.909 0.000 1.150 261 D CA -0.300 53.279 54.000 -0.702 0.000 0.864 261 D CB 2.506 43.130 40.800 -0.292 0.000 1.481 261 D HN 0.493 nan 8.370 nan 0.000 0.509 262 L N 2.146 123.051 121.223 -0.531 0.000 2.319 262 L HA 0.547 4.887 4.340 0.000 0.000 0.281 262 L C -1.018 175.821 176.870 -0.052 0.000 1.005 262 L CA -0.405 54.284 54.840 -0.251 0.000 0.828 262 L CB 1.031 43.073 42.059 -0.029 0.000 1.227 262 L HN 0.387 nan 8.230 nan 0.000 0.415 263 R N 4.748 125.234 120.500 -0.024 0.000 2.651 263 R HA 0.722 5.062 4.340 0.000 0.000 0.282 263 R C -0.026 176.300 176.300 0.043 0.000 1.565 263 R CA -0.066 56.058 56.100 0.039 0.000 1.661 263 R CB 0.991 31.299 30.300 0.014 0.000 1.189 263 R HN 0.978 nan 8.270 nan 0.000 0.621 264 G N -0.005 108.838 108.800 0.071 0.000 2.384 264 G HA2 -0.091 3.869 3.960 0.000 0.000 0.150 264 G HA3 -0.091 3.869 3.960 0.000 0.000 0.150 264 G C -1.114 173.827 174.900 0.068 0.000 1.269 264 G CA -0.736 44.397 45.100 0.056 0.000 1.094 264 G HN 0.147 nan 8.290 nan 0.000 0.467 265 T N 0.688 115.274 114.554 0.055 0.000 2.841 265 T HA 0.625 4.975 4.350 0.000 0.000 0.283 265 T C -1.280 173.460 174.700 0.067 0.000 1.000 265 T CA -0.234 61.902 62.100 0.060 0.000 0.977 265 T CB 1.853 70.746 68.868 0.041 0.000 0.979 265 T HN 1.050 nan 8.240 nan 0.000 0.446 266 L N 3.111 124.388 121.223 0.091 0.000 2.343 266 L HA 0.635 4.975 4.340 0.000 0.000 0.278 266 L C -0.494 176.446 176.870 0.115 0.000 0.996 266 L CA -0.008 54.900 54.840 0.114 0.000 0.831 266 L CB 1.577 43.736 42.059 0.167 0.000 1.232 266 L HN 0.607 nan 8.230 nan 0.000 0.413 267 T N 4.275 118.868 114.554 0.065 0.000 2.795 267 T HA 0.681 5.031 4.350 0.000 0.000 0.282 267 T C -0.990 173.721 174.700 0.018 0.000 0.980 267 T CA -0.195 61.898 62.100 -0.012 0.000 1.012 267 T CB 0.660 69.501 68.868 -0.044 0.000 0.936 267 T HN 0.814 nan 8.240 nan 0.000 0.457 268 H N -0.355 118.691 119.070 -0.040 0.000 2.980 268 H HA 0.776 5.332 4.556 0.000 0.000 0.367 268 H C 0.225 175.497 175.328 -0.093 0.000 1.206 268 H CA -1.163 54.847 56.048 -0.063 0.000 1.126 268 H CB 0.770 30.506 29.762 -0.043 0.000 1.838 268 H HN 0.692 nan 8.280 nan 0.000 0.552 269 G N 0.532 109.312 108.800 -0.034 0.000 2.630 269 G HA2 0.384 4.344 3.960 0.000 0.000 0.223 269 G HA3 0.384 4.344 3.960 0.000 0.000 0.223 269 G C -0.429 174.613 174.900 0.237 0.000 1.434 269 G CA -1.107 43.917 45.100 -0.127 0.000 1.057 269 G HN 0.508 nan 8.290 nan 0.000 0.570 270 R N 0.195 120.964 120.500 0.448 0.000 2.457 270 R HA 0.315 4.655 4.340 0.000 0.000 0.284 270 R C -0.600 175.797 176.300 0.162 0.000 1.024 270 R CA -0.584 55.675 56.100 0.265 0.000 1.025 270 R CB 0.473 30.882 30.300 0.181 0.000 1.063 270 R HN 0.584 nan 8.270 nan 0.000 0.493 271 D N -0.282 120.162 120.400 0.073 0.000 2.800 271 D HA -0.140 4.500 4.640 0.000 0.000 0.232 271 D C -0.468 175.838 176.300 0.010 0.000 1.137 271 D CA 0.641 54.657 54.000 0.027 0.000 0.718 271 D CB -1.200 39.616 40.800 0.027 0.000 1.084 271 D HN 0.146 nan 8.370 nan 0.000 0.432 272 V N 0.490 120.399 119.914 -0.009 0.000 2.614 272 V HA 0.115 4.235 4.120 0.000 0.000 0.291 272 V C 0.892 176.941 176.094 -0.075 0.000 1.049 272 V CA 0.291 62.569 62.300 -0.036 0.000 1.038 272 V CB 1.494 33.284 31.823 -0.054 0.000 0.980 272 V HN 0.017 nan 8.190 nan 0.000 0.481 273 E N 4.894 125.055 120.200 -0.065 0.000 2.176 273 E HA 0.580 4.930 4.350 0.000 0.000 0.267 273 E C -1.140 175.411 176.600 -0.081 0.000 0.893 273 E CA -0.419 55.934 56.400 -0.077 0.000 0.761 273 E CB 2.210 31.877 29.700 -0.056 0.000 1.133 273 E HN 0.520 nan 8.360 nan 0.000 0.409 274 I N 2.655 123.161 120.570 -0.107 0.000 2.439 274 I HA 0.213 4.383 4.170 0.000 0.000 0.285 274 I C -0.041 176.034 176.117 -0.070 0.000 1.021 274 I CA -0.766 60.483 61.300 -0.085 0.000 1.091 274 I CB 1.410 39.335 38.000 -0.125 0.000 1.242 274 I HN 0.477 nan 8.210 nan 0.000 0.439 275 D N 3.639 124.009 120.400 -0.050 0.000 2.398 275 D HA 0.149 4.789 4.640 0.000 0.000 0.264 275 D C 0.292 176.585 176.300 -0.011 0.000 1.263 275 D CA 0.114 54.086 54.000 -0.045 0.000 1.037 275 D CB 1.088 41.848 40.800 -0.068 0.000 1.101 275 D HN 0.559 nan 8.370 nan 0.000 0.551 276 T N -0.550 113.998 114.554 -0.010 0.000 2.903 276 T HA 0.065 4.415 4.350 0.000 0.000 0.314 276 T C 0.516 175.231 174.700 0.025 0.000 1.078 276 T CA -0.415 61.699 62.100 0.023 0.000 1.114 276 T CB 0.199 69.079 68.868 0.020 0.000 0.987 276 T HN 0.456 nan 8.240 nan 0.000 0.548 277 N N -0.619 118.117 118.700 0.060 0.000 2.735 277 N HA -0.137 4.603 4.740 0.000 0.000 0.248 277 N C -0.492 175.038 175.510 0.033 0.000 1.083 277 N CA 0.498 53.579 53.050 0.051 0.000 0.703 277 N CB -1.762 36.761 38.487 0.059 0.000 1.005 277 N HN 0.590 nan 8.380 nan 0.000 0.550 278 V N 1.058 121.016 119.914 0.073 0.000 2.644 278 V HA 0.451 4.571 4.120 0.000 0.000 0.295 278 V C 0.940 177.014 176.094 -0.033 0.000 1.053 278 V CA -0.380 61.953 62.300 0.055 0.000 0.987 278 V CB 1.896 33.804 31.823 0.141 0.000 1.006 278 V HN 0.102 nan 8.190 nan 0.000 0.472 279 I N 5.184 125.716 120.570 -0.064 0.000 2.418 279 I HA 0.437 4.607 4.170 0.000 0.000 0.287 279 I C -0.901 175.151 176.117 -0.108 0.000 1.008 279 I CA -0.470 60.743 61.300 -0.145 0.000 1.104 279 I CB 1.775 39.725 38.000 -0.084 0.000 1.264 279 I HN 0.299 nan 8.210 nan 0.000 0.438 280 I N 5.923 126.392 120.570 -0.169 0.000 2.378 280 I HA 0.419 4.589 4.170 0.000 0.000 0.291 280 I C -0.064 176.021 176.117 -0.053 0.000 0.992 280 I CA -0.463 60.802 61.300 -0.059 0.000 1.154 280 I CB 1.375 39.378 38.000 0.006 0.000 1.315 280 I HN 0.615 nan 8.210 nan 0.000 0.448 281 E N 3.323 123.512 120.200 -0.018 0.000 2.256 281 E HA 0.643 4.993 4.350 0.000 0.000 0.267 281 E C 0.331 176.934 176.600 0.005 0.000 0.892 281 E CA -0.647 55.748 56.400 -0.008 0.000 0.775 281 E CB 2.523 32.218 29.700 -0.009 0.000 1.207 281 E HN 0.799 nan 8.360 nan 0.000 0.420 282 G N 3.020 111.825 108.800 0.009 0.000 2.552 282 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 282 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 282 G C -0.522 174.388 174.900 0.017 0.000 1.234 282 G CA -0.560 44.546 45.100 0.011 0.000 0.944 282 G HN 0.559 nan 8.290 nan 0.000 0.568 283 N N 0.393 119.102 118.700 0.014 0.000 2.426 283 N HA 0.510 5.250 4.740 0.000 0.000 0.257 283 N C -0.476 175.044 175.510 0.017 0.000 1.002 283 N CA -0.113 52.947 53.050 0.017 0.000 0.942 283 N CB 1.737 40.229 38.487 0.010 0.000 1.112 283 N HN 0.537 nan 8.380 nan 0.000 0.499 284 V N 1.731 121.661 119.914 0.027 0.000 2.604 284 V HA 0.451 4.571 4.120 0.000 0.000 0.305 284 V C 0.095 176.205 176.094 0.027 0.000 1.043 284 V CA -0.526 61.789 62.300 0.027 0.000 0.888 284 V CB 2.222 34.068 31.823 0.038 0.000 0.995 284 V HN 0.527 nan 8.190 nan 0.000 0.429 285 T N 6.153 120.715 114.554 0.013 0.000 2.792 285 T HA 0.681 5.031 4.350 0.000 0.000 0.280 285 T C -0.633 174.067 174.700 -0.000 0.000 0.990 285 T CA -0.313 61.788 62.100 0.001 0.000 0.960 285 T CB 0.870 69.728 68.868 -0.017 0.000 0.939 285 T HN 0.361 nan 8.240 nan 0.000 0.439 286 L N 2.635 123.861 121.223 0.004 0.000 2.356 286 L HA 0.646 4.986 4.340 0.000 0.000 0.277 286 L C 1.087 177.927 176.870 -0.050 0.000 0.996 286 L CA -1.030 53.808 54.840 -0.004 0.000 0.822 286 L CB 1.667 43.743 42.059 0.028 0.000 1.256 286 L HN 0.753 nan 8.230 nan 0.000 0.413 287 G N 0.462 109.216 108.800 -0.078 0.000 2.570 287 G HA2 0.192 4.152 3.960 0.000 0.000 0.276 287 G HA3 0.192 4.152 3.960 0.000 0.000 0.276 287 G C -0.379 174.412 174.900 -0.181 0.000 1.346 287 G CA -0.401 44.596 45.100 -0.172 0.000 1.034 287 G HN 0.645 nan 8.290 nan 0.000 0.512 288 H N -1.025 118.056 119.070 0.017 0.000 2.815 288 H HA 0.297 4.853 4.556 0.000 0.000 0.350 288 H C 0.751 176.084 175.328 0.008 0.000 1.080 288 H CA 0.413 56.472 56.048 0.017 0.000 1.433 288 H CB 0.469 30.237 29.762 0.009 0.000 1.432 288 H HN 0.588 nan 8.280 nan 0.000 0.592 289 R N -0.447 120.130 120.500 0.128 0.000 3.758 289 R HA -0.171 4.169 4.340 0.000 0.000 0.299 289 R C -0.814 175.503 176.300 0.028 0.000 1.182 289 R CA 0.196 56.333 56.100 0.062 0.000 0.809 289 R CB -2.028 28.308 30.300 0.058 0.000 1.249 289 R HN 0.233 nan 8.270 nan 0.000 0.497 290 V N 1.438 121.363 119.914 0.017 0.000 2.637 290 V HA 0.078 4.198 4.120 0.000 0.000 0.296 290 V C 0.805 176.892 176.094 -0.013 0.000 1.046 290 V CA 0.457 62.757 62.300 0.000 0.000 1.066 290 V CB 1.300 33.120 31.823 -0.005 0.000 0.968 290 V HN 0.113 nan 8.190 nan 0.000 0.483 291 K N 6.035 126.424 120.400 -0.019 0.000 2.323 291 K HA 0.645 4.965 4.320 0.000 0.000 0.259 291 K C -1.127 175.450 176.600 -0.039 0.000 0.947 291 K CA -0.435 55.833 56.287 -0.031 0.000 0.819 291 K CB 2.063 34.544 32.500 -0.031 0.000 1.109 291 K HN 0.491 nan 8.250 nan 0.000 0.429 292 I N 2.196 122.738 120.570 -0.046 0.000 2.382 292 I HA 0.249 4.419 4.170 0.000 0.000 0.286 292 I C 0.688 176.759 176.117 -0.077 0.000 1.002 292 I CA -0.701 60.567 61.300 -0.053 0.000 1.135 292 I CB 1.828 39.811 38.000 -0.029 0.000 1.288 292 I HN 0.686 nan 8.210 nan 0.000 0.448 293 G N 3.264 111.998 108.800 -0.111 0.000 2.651 293 G HA2 0.194 4.154 3.960 0.000 0.000 0.260 293 G HA3 0.194 4.154 3.960 0.000 0.000 0.260 293 G C 0.056 174.833 174.900 -0.204 0.000 1.216 293 G CA -0.228 44.780 45.100 -0.153 0.000 0.913 293 G HN 0.491 nan 8.290 nan 0.000 0.535 294 T N -1.112 113.291 114.554 -0.252 0.000 2.946 294 T HA 0.369 4.719 4.350 0.000 0.000 0.311 294 T C 1.703 176.075 174.700 -0.547 0.000 1.063 294 T CA 1.842 63.763 62.100 -0.299 0.000 1.139 294 T CB -0.085 68.640 68.868 -0.239 0.000 0.994 294 T HN 2.046 nan 8.240 nan 0.000 0.547 295 G N 2.760 111.369 108.800 -0.319 0.000 2.184 295 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 295 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 295 G C 0.611 175.444 174.900 -0.112 0.000 0.975 295 G CA 0.155 45.122 45.100 -0.222 0.000 0.642 295 G HN 0.996 nan 8.290 nan 0.000 0.536 296 C N 0.084 119.302 119.300 -0.137 0.000 2.676 296 C HA 0.548 5.008 4.460 0.000 0.000 0.416 296 C C 1.012 175.994 174.990 -0.013 0.000 1.299 296 C CA -0.349 58.630 59.018 -0.064 0.000 2.048 296 C CB 1.083 28.780 27.740 -0.071 0.000 2.713 296 C HN 0.420 nan 8.230 nan 0.000 0.624 297 V N 4.213 124.130 119.914 0.005 0.000 2.407 297 V HA 0.485 4.605 4.120 0.000 0.000 0.291 297 V C -0.239 175.859 176.094 0.007 0.000 1.018 297 V CA -0.091 62.214 62.300 0.008 0.000 0.842 297 V CB 1.126 32.963 31.823 0.023 0.000 0.996 297 V HN 0.677 nan 8.190 nan 0.000 0.426 298 I N 4.808 125.380 120.570 0.004 0.000 2.418 298 I HA 0.566 4.736 4.170 0.000 0.000 0.287 298 I C -0.392 175.729 176.117 0.007 0.000 1.008 298 I CA -0.548 60.757 61.300 0.008 0.000 1.104 298 I CB 1.940 39.948 38.000 0.014 0.000 1.264 298 I HN 0.516 nan 8.210 nan 0.000 0.438 299 K N 5.721 126.125 120.400 0.007 0.000 2.378 299 K HA 0.385 4.705 4.320 0.000 0.000 0.252 299 K C -0.479 176.124 176.600 0.006 0.000 0.931 299 K CA -0.564 55.726 56.287 0.006 0.000 0.794 299 K CB 1.095 33.598 32.500 0.004 0.000 1.181 299 K HN 0.562 nan 8.250 nan 0.000 0.425 300 N N 1.963 120.667 118.700 0.007 0.000 2.678 300 N HA -0.162 4.578 4.740 0.000 0.000 0.268 300 N C -1.527 173.985 175.510 0.003 0.000 1.010 300 N CA 1.157 54.210 53.050 0.005 0.000 0.784 300 N CB -0.790 37.699 38.487 0.003 0.000 0.905 300 N HN 0.528 nan 8.380 nan 0.000 0.552 301 S N -0.941 114.762 115.700 0.005 0.000 2.618 301 S HA 0.673 5.143 4.470 0.000 0.000 0.277 301 S C -0.258 174.342 174.600 0.001 0.000 1.138 301 S CA -0.733 57.468 58.200 0.001 0.000 0.844 301 S CB 3.029 66.230 63.200 0.001 0.000 1.127 301 S HN 0.019 nan 8.310 nan 0.000 0.474 302 V N 2.821 122.733 119.914 -0.004 0.000 2.444 302 V HA 0.525 4.645 4.120 0.000 0.000 0.294 302 V C -1.104 174.985 176.094 -0.009 0.000 1.022 302 V CA -0.595 61.700 62.300 -0.007 0.000 0.850 302 V CB 1.368 33.184 31.823 -0.010 0.000 0.992 302 V HN 0.674 nan 8.190 nan 0.000 0.426 303 I N 4.288 124.852 120.570 -0.011 0.000 2.382 303 I HA 0.494 4.664 4.170 0.000 0.000 0.286 303 I C 0.897 177.003 176.117 -0.017 0.000 1.002 303 I CA -0.105 61.188 61.300 -0.011 0.000 1.135 303 I CB 1.246 39.241 38.000 -0.008 0.000 1.288 303 I HN 0.678 nan 8.210 nan 0.000 0.448 304 G N 4.707 113.499 108.800 -0.014 0.000 2.651 304 G HA2 0.205 4.165 3.960 0.000 0.000 0.260 304 G HA3 0.205 4.165 3.960 0.000 0.000 0.260 304 G C -0.204 174.690 174.900 -0.009 0.000 1.216 304 G CA -0.399 44.692 45.100 -0.014 0.000 0.913 304 G HN 0.548 nan 8.290 nan 0.000 0.535 305 D N 0.197 120.597 120.400 0.001 0.000 2.449 305 D HA 0.084 4.724 4.640 0.000 0.000 0.236 305 D C 0.699 177.016 176.300 0.029 0.000 1.149 305 D CA 0.515 54.532 54.000 0.028 0.000 0.878 305 D CB 0.491 41.337 40.800 0.077 0.000 1.198 305 D HN 0.497 nan 8.370 nan 0.000 0.446 306 D N -0.951 119.470 120.400 0.035 0.000 3.070 306 D HA -0.205 4.435 4.640 0.000 0.000 0.220 306 D C -0.135 176.172 176.300 0.011 0.000 1.176 306 D CA 0.561 54.575 54.000 0.023 0.000 0.924 306 D CB -1.445 39.369 40.800 0.023 0.000 1.124 306 D HN 0.334 nan 8.370 nan 0.000 0.411 307 C N 1.145 120.449 119.300 0.007 0.000 2.657 307 C HA 0.244 4.704 4.460 0.000 0.000 0.404 307 C C 0.968 175.955 174.990 -0.004 0.000 1.291 307 C CA -0.144 58.876 59.018 0.002 0.000 2.218 307 C CB 0.437 28.175 27.740 -0.003 0.000 2.687 307 C HN 0.101 nan 8.230 nan 0.000 0.634 308 E N 2.246 122.443 120.200 -0.005 0.000 2.216 308 E HA 0.391 4.741 4.350 0.000 0.000 0.260 308 E C -1.131 175.455 176.600 -0.024 0.000 0.880 308 E CA -0.398 55.993 56.400 -0.016 0.000 0.765 308 E CB 1.141 30.834 29.700 -0.013 0.000 1.174 308 E HN 0.394 nan 8.360 nan 0.000 0.417 309 I N 2.544 123.090 120.570 -0.040 0.000 2.330 309 I HA 0.214 4.384 4.170 0.000 0.000 0.286 309 I C 0.488 176.552 176.117 -0.088 0.000 1.025 309 I CA -0.404 60.862 61.300 -0.057 0.000 1.197 309 I CB 0.576 38.544 38.000 -0.052 0.000 1.358 309 I HN 0.349 nan 8.210 nan 0.000 0.467 310 S N 7.875 123.513 115.700 -0.103 0.000 2.608 310 S HA 0.312 4.782 4.470 0.000 0.000 0.261 310 S C -2.172 172.291 174.600 -0.228 0.000 1.314 310 S CA -0.712 57.400 58.200 -0.146 0.000 0.992 310 S CB 0.305 63.425 63.200 -0.133 0.000 0.935 310 S HN 0.416 nan 8.310 nan 0.000 0.564 311 P HA -0.011 nan 4.420 nan 0.000 0.266 311 P C -0.726 176.253 177.300 -0.535 0.000 1.186 311 P CA 0.562 63.352 63.100 -0.517 0.000 0.767 311 P CB -0.179 31.214 31.700 -0.511 0.000 0.820 312 Y N -1.419 118.763 120.300 -0.197 0.000 3.168 312 Y HA -0.227 4.323 4.550 0.000 0.000 0.207 312 Y C 0.240 176.088 175.900 -0.087 0.000 1.280 312 Y CA 0.202 58.225 58.100 -0.127 0.000 1.235 312 Y CB -2.549 35.817 38.460 -0.158 0.000 1.370 312 Y HN 0.241 nan 8.280 nan 0.000 0.537 313 T N 0.454 114.992 114.554 -0.026 0.000 2.829 313 T HA 0.683 5.033 4.350 0.000 0.000 0.280 313 T C -0.161 174.554 174.700 0.025 0.000 0.999 313 T CA -0.742 61.358 62.100 -0.000 0.000 0.983 313 T CB 2.127 70.959 68.868 -0.059 0.000 0.968 313 T HN 0.014 nan 8.240 nan 0.000 0.446 314 V N 3.890 123.833 119.914 0.049 0.000 2.448 314 V HA 0.629 4.749 4.120 0.000 0.000 0.295 314 V C -0.565 175.547 176.094 0.029 0.000 1.025 314 V CA -0.596 61.731 62.300 0.045 0.000 0.859 314 V CB 1.815 33.677 31.823 0.066 0.000 0.988 314 V HN 0.709 nan 8.190 nan 0.000 0.431 315 V N 4.408 124.332 119.914 0.018 0.000 2.638 315 V HA 0.598 4.718 4.120 0.000 0.000 0.306 315 V C -0.539 175.561 176.094 0.010 0.000 1.052 315 V CA -0.595 61.712 62.300 0.011 0.000 0.885 315 V CB 1.946 33.770 31.823 0.001 0.000 0.999 315 V HN 0.962 nan 8.190 nan 0.000 0.424 316 E N 2.961 123.166 120.200 0.010 0.000 2.275 316 E HA 0.359 4.709 4.350 0.000 0.000 0.270 316 E C -0.862 175.741 176.600 0.004 0.000 0.882 316 E CA -0.532 55.873 56.400 0.008 0.000 0.758 316 E CB 1.507 31.213 29.700 0.010 0.000 1.195 316 E HN 0.753 nan 8.360 nan 0.000 0.419 317 D N 1.464 121.865 120.400 0.002 0.000 2.701 317 D HA -0.216 4.424 4.640 0.000 0.000 0.235 317 D C -0.792 175.506 176.300 -0.003 0.000 1.155 317 D CA 1.340 55.340 54.000 -0.000 0.000 0.649 317 D CB -0.956 39.843 40.800 -0.001 0.000 1.050 317 D HN 0.460 nan 8.370 nan 0.000 0.425 318 A N 0.547 123.365 122.820 -0.003 0.000 2.311 318 A HA 0.629 4.949 4.320 0.000 0.000 0.334 318 A C 0.265 177.845 177.584 -0.008 0.000 1.139 318 A CA -0.546 51.487 52.037 -0.007 0.000 0.830 318 A CB 1.520 20.516 19.000 -0.008 0.000 1.234 318 A HN 0.155 nan 8.150 nan 0.000 0.483 319 N N 1.131 119.825 118.700 -0.010 0.000 2.504 319 N HA 0.437 5.177 4.740 0.000 0.000 0.280 319 N C -2.230 173.273 175.510 -0.011 0.000 1.052 319 N CA -0.283 52.761 53.050 -0.010 0.000 0.887 319 N CB 1.111 39.593 38.487 -0.009 0.000 1.323 319 N HN 0.391 nan 8.380 nan 0.000 0.509 320 L N 2.608 123.825 121.223 -0.011 0.000 2.305 320 L HA 0.615 4.955 4.340 0.000 0.000 0.284 320 L C 0.858 177.724 176.870 -0.007 0.000 1.013 320 L CA -0.398 54.435 54.840 -0.010 0.000 0.819 320 L CB 1.336 43.388 42.059 -0.011 0.000 1.227 320 L HN 0.582 nan 8.230 nan 0.000 0.417 321 A N 2.787 125.604 122.820 -0.005 0.000 2.262 321 A HA 0.770 5.090 4.320 0.000 0.000 0.273 321 A C 0.466 178.051 177.584 0.002 0.000 1.202 321 A CA 0.127 52.163 52.037 -0.001 0.000 0.811 321 A CB -0.056 18.944 19.000 0.001 0.000 1.159 321 A HN 0.828 nan 8.150 nan 0.000 0.505 322 A N -2.120 120.703 122.820 0.006 0.000 2.466 322 A HA 0.519 4.839 4.320 0.000 0.000 0.238 322 A C 1.336 178.927 177.584 0.011 0.000 1.074 322 A CA 0.840 52.883 52.037 0.011 0.000 0.774 322 A CB -0.904 18.106 19.000 0.016 0.000 1.015 322 A HN 2.666 nan 8.150 nan 0.000 0.498 323 A N -0.138 122.689 122.820 0.013 0.000 2.847 323 A HA -0.183 4.137 4.320 0.000 0.000 0.263 323 A C 0.656 178.250 177.584 0.017 0.000 1.391 323 A CA 0.879 52.924 52.037 0.013 0.000 0.866 323 A CB -2.742 16.265 19.000 0.012 0.000 1.057 323 A HN 1.280 nan 8.150 nan 0.000 0.673 324 C N 0.537 119.847 119.300 0.016 0.000 2.534 324 C HA 0.714 5.174 4.460 0.000 0.000 0.385 324 C C 1.098 176.107 174.990 0.032 0.000 1.264 324 C CA 0.538 59.570 59.018 0.023 0.000 2.342 324 C CB 0.918 28.663 27.740 0.007 0.000 2.564 324 C HN 1.119 nan 8.230 nan 0.000 0.603 325 T N 1.074 115.669 114.554 0.069 0.000 2.879 325 T HA 0.715 5.065 4.350 0.000 0.000 0.290 325 T C -0.866 173.872 174.700 0.063 0.000 0.993 325 T CA -0.432 61.728 62.100 0.099 0.000 0.975 325 T CB 0.860 69.834 68.868 0.176 0.000 0.981 325 T HN 0.747 nan 8.240 nan 0.000 0.439 326 I N -0.384 120.176 120.570 -0.017 0.000 2.828 326 I HA 0.891 5.061 4.170 0.000 0.000 0.302 326 I C 0.346 176.406 176.117 -0.096 0.000 1.101 326 I CA -0.713 60.525 61.300 -0.104 0.000 1.031 326 I CB 1.776 39.721 38.000 -0.092 0.000 1.231 326 I HN 1.212 nan 8.210 nan 0.000 0.427 327 G N 4.060 112.777 108.800 -0.137 0.000 2.698 327 G HA2 -0.100 3.860 3.960 0.000 0.000 0.225 327 G HA3 -0.100 3.860 3.960 0.000 0.000 0.225 327 G C -3.074 171.747 174.900 -0.131 0.000 1.345 327 G CA -0.388 44.629 45.100 -0.139 0.000 0.871 327 G HN 0.726 nan 8.290 nan 0.000 0.540 328 P HA 0.493 nan 4.420 nan 0.000 0.274 328 P C 0.139 177.262 177.300 -0.295 0.000 1.246 328 P CA 0.311 63.189 63.100 -0.370 0.000 0.795 328 P CB 0.096 31.438 31.700 -0.598 0.000 1.006 329 F N -3.430 116.519 119.950 -0.002 0.000 3.071 329 F HA -0.176 4.351 4.527 0.000 0.000 0.295 329 F C 0.620 176.410 175.800 -0.017 0.000 0.919 329 F CA 0.654 58.672 58.000 0.030 0.000 1.050 329 F CB -2.496 36.496 39.000 -0.014 0.000 1.040 329 F HN 0.429 nan 8.300 nan 0.000 0.692 330 A N 0.372 123.238 122.820 0.076 0.000 2.294 330 A HA 0.914 5.234 4.320 0.000 0.000 0.330 330 A C 0.183 177.811 177.584 0.073 0.000 1.133 330 A CA -0.721 51.342 52.037 0.043 0.000 0.836 330 A CB 1.505 20.480 19.000 -0.042 0.000 1.190 330 A HN 0.264 nan 8.150 nan 0.000 0.492 331 R N 2.069 122.611 120.500 0.071 0.000 2.507 331 R HA 0.426 4.766 4.340 0.000 0.000 0.298 331 R C -2.083 174.248 176.300 0.051 0.000 1.087 331 R CA -0.305 55.840 56.100 0.074 0.000 0.917 331 R CB 0.462 30.824 30.300 0.104 0.000 1.173 331 R HN 0.730 nan 8.270 nan 0.000 0.472 332 L N 5.046 126.287 121.223 0.030 0.000 2.296 332 L HA 0.594 4.934 4.340 0.000 0.000 0.286 332 L C 0.828 177.710 176.870 0.022 0.000 1.023 332 L CA -0.791 54.059 54.840 0.016 0.000 0.812 332 L CB 1.714 43.772 42.059 -0.002 0.000 1.223 332 L HN 0.353 nan 8.230 nan 0.000 0.421 333 R N 2.533 123.047 120.500 0.024 0.000 2.810 333 R HA 0.495 4.835 4.340 0.000 0.000 0.245 333 R C -2.448 173.858 176.300 0.011 0.000 1.168 333 R CA -2.032 54.082 56.100 0.024 0.000 1.096 333 R CB 0.931 31.256 30.300 0.041 0.000 1.259 333 R HN 0.264 nan 8.270 nan 0.000 0.518 334 P HA -0.063 nan 4.420 nan 0.000 0.261 334 P C 0.392 177.691 177.300 -0.002 0.000 1.173 334 P CA 1.300 64.401 63.100 0.001 0.000 0.760 334 P CB 0.302 32.002 31.700 0.001 0.000 0.783 335 G N 2.100 110.897 108.800 -0.006 0.000 2.195 335 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 335 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 335 G C 0.409 175.299 174.900 -0.016 0.000 0.984 335 G CA -0.064 45.030 45.100 -0.010 0.000 0.633 335 G HN 0.839 nan 8.290 nan 0.000 0.525 336 A N 0.332 123.143 122.820 -0.015 0.000 2.492 336 A HA 0.576 4.896 4.320 0.000 0.000 0.254 336 A C 0.354 177.926 177.584 -0.021 0.000 1.091 336 A CA 1.190 53.214 52.037 -0.022 0.000 0.768 336 A CB 0.323 19.311 19.000 -0.018 0.000 1.028 336 A HN 0.798 nan 8.150 nan 0.000 0.498 337 E N 2.463 122.648 120.200 -0.025 0.000 2.263 337 E HA 0.539 4.889 4.350 0.000 0.000 0.268 337 E C -2.028 174.559 176.600 -0.022 0.000 0.884 337 E CA -0.615 55.773 56.400 -0.020 0.000 0.766 337 E CB 1.006 30.696 29.700 -0.016 0.000 1.196 337 E HN 0.496 nan 8.360 nan 0.000 0.416 338 L N 4.635 125.847 121.223 -0.019 0.000 2.341 338 L HA 0.458 4.798 4.340 0.000 0.000 0.278 338 L C -0.283 176.582 176.870 -0.009 0.000 1.005 338 L CA -0.386 54.444 54.840 -0.017 0.000 0.818 338 L CB 1.497 43.544 42.059 -0.021 0.000 1.259 338 L HN 0.576 nan 8.230 nan 0.000 0.418 339 L N 0.905 122.125 121.223 -0.005 0.000 2.469 339 L HA 0.364 4.704 4.340 0.000 0.000 0.253 339 L C 0.729 177.601 176.870 0.004 0.000 1.143 339 L CA -0.835 54.004 54.840 -0.000 0.000 0.804 339 L CB 0.577 42.637 42.059 0.001 0.000 1.214 339 L HN 0.617 nan 8.230 nan 0.000 0.476 340 E N 0.323 120.526 120.200 0.006 0.000 2.652 340 E HA -0.005 4.345 4.350 0.000 0.000 0.255 340 E C 0.916 177.524 176.600 0.013 0.000 0.952 340 E CA 1.023 57.428 56.400 0.009 0.000 0.947 340 E CB 0.137 29.842 29.700 0.009 0.000 0.912 340 E HN 0.743 nan 8.360 nan 0.000 0.489 341 G N 2.434 111.244 108.800 0.016 0.000 2.162 341 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 341 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 341 G C 0.341 175.263 174.900 0.037 0.000 0.976 341 G CA 0.166 45.279 45.100 0.023 0.000 0.655 341 G HN 0.883 nan 8.290 nan 0.000 0.533 342 A N -0.318 122.521 122.820 0.032 0.000 2.406 342 A HA 0.624 4.944 4.320 0.000 0.000 0.243 342 A C 0.110 177.740 177.584 0.077 0.000 1.082 342 A CA 0.921 52.981 52.037 0.039 0.000 0.786 342 A CB 0.451 19.455 19.000 0.007 0.000 1.029 342 A HN 1.655 nan 8.150 nan 0.000 0.495 343 H N -0.512 118.538 119.070 -0.034 0.000 2.771 343 H HA 0.619 5.175 4.556 0.000 0.000 0.361 343 H C -1.705 173.586 175.328 -0.063 0.000 1.108 343 H CA -0.547 55.473 56.048 -0.047 0.000 1.201 343 H CB 1.668 31.401 29.762 -0.048 0.000 1.681 343 H HN 0.400 nan 8.280 nan 0.000 0.534 344 V N 5.354 124.795 119.914 -0.790 0.000 2.483 344 V HA 0.554 4.674 4.120 0.000 0.000 0.297 344 V C 0.820 176.462 176.094 -0.753 0.000 1.027 344 V CA 0.049 61.998 62.300 -0.585 0.000 0.855 344 V CB 1.384 33.044 31.823 -0.272 0.000 0.995 344 V HN 1.033 nan 8.190 nan 0.000 0.424 345 G N 3.820 112.265 108.800 -0.592 0.000 2.714 345 G HA2 0.247 4.207 3.960 0.000 0.000 0.197 345 G HA3 0.247 4.207 3.960 0.000 0.000 0.197 345 G C -0.002 174.752 174.900 -0.243 0.000 1.449 345 G CA -0.740 44.143 45.100 -0.361 0.000 1.065 345 G HN 0.822 nan 8.290 nan 0.000 0.575 346 N N -1.433 117.109 118.700 -0.263 0.000 2.529 346 N HA 0.269 5.009 4.740 0.000 0.000 0.278 346 N C -0.875 174.387 175.510 -0.413 0.000 1.146 346 N CA -0.416 52.336 53.050 -0.496 0.000 0.980 346 N CB 0.885 38.852 38.487 -0.867 0.000 1.124 346 N HN 0.342 nan 8.380 nan 0.000 0.458 347 F N -1.875 118.173 119.950 0.163 0.000 3.071 347 F HA -0.178 4.349 4.527 0.000 0.000 0.295 347 F C -0.890 174.961 175.800 0.084 0.000 0.919 347 F CA -0.312 57.751 58.000 0.104 0.000 1.050 347 F CB -2.340 36.701 39.000 0.067 0.000 1.040 347 F HN 0.235 nan 8.300 nan 0.000 0.692 348 V N -0.079 119.925 119.914 0.150 0.000 2.628 348 V HA 0.614 4.734 4.120 0.000 0.000 0.306 348 V C 0.088 176.243 176.094 0.101 0.000 1.045 348 V CA -1.065 61.293 62.300 0.097 0.000 0.905 348 V CB 2.401 34.219 31.823 -0.008 0.000 0.997 348 V HN 0.299 nan 8.190 nan 0.000 0.436 349 E N 4.132 124.410 120.200 0.130 0.000 2.248 349 E HA 0.706 5.056 4.350 0.000 0.000 0.267 349 E C -1.518 175.128 176.600 0.078 0.000 0.877 349 E CA -0.726 55.764 56.400 0.150 0.000 0.759 349 E CB 1.894 31.762 29.700 0.280 0.000 1.182 349 E HN 0.666 nan 8.360 nan 0.000 0.418 350 M N 3.577 123.194 119.600 0.030 0.000 2.393 350 M HA 0.409 4.889 4.480 0.000 0.000 0.299 350 M C -0.900 175.392 176.300 -0.013 0.000 1.103 350 M CA -0.725 54.544 55.300 -0.052 0.000 0.910 350 M CB 2.418 34.982 32.600 -0.059 0.000 1.659 350 M HN 0.236 nan 8.290 nan 0.000 0.445 351 K N 2.769 123.138 120.400 -0.051 0.000 2.507 351 K HA 0.338 4.658 4.320 0.000 0.000 0.251 351 K C -0.965 175.612 176.600 -0.037 0.000 0.943 351 K CA -0.476 55.809 56.287 -0.004 0.000 0.794 351 K CB 1.425 33.971 32.500 0.077 0.000 1.188 351 K HN 0.689 nan 8.250 nan 0.000 0.428 352 K N 0.857 121.244 120.400 -0.022 0.000 3.490 352 K HA -0.231 4.089 4.320 0.000 0.000 0.273 352 K C -1.043 175.532 176.600 -0.041 0.000 0.916 352 K CA 0.929 57.201 56.287 -0.025 0.000 0.718 352 K CB -1.261 31.230 32.500 -0.015 0.000 1.477 352 K HN 0.623 nan 8.250 nan 0.000 0.452 353 A N 1.427 124.217 122.820 -0.049 0.000 2.520 353 A HA 0.664 4.984 4.320 0.000 0.000 0.298 353 A C -0.861 176.695 177.584 -0.046 0.000 1.051 353 A CA -0.860 51.141 52.037 -0.060 0.000 0.690 353 A CB 1.596 20.534 19.000 -0.103 0.000 1.281 353 A HN 0.391 nan 8.150 nan 0.000 0.402 354 R N 1.677 122.155 120.500 -0.038 0.000 2.494 354 R HA 0.700 5.040 4.340 0.000 0.000 0.305 354 R C -1.893 174.389 176.300 -0.030 0.000 0.959 354 R CA -0.595 55.488 56.100 -0.029 0.000 0.864 354 R CB 1.233 31.522 30.300 -0.019 0.000 1.159 354 R HN 0.643 nan 8.270 nan 0.000 0.446 355 L N 4.308 125.514 121.223 -0.029 0.000 2.305 355 L HA 0.579 4.919 4.340 0.000 0.000 0.284 355 L C 0.082 176.944 176.870 -0.014 0.000 1.013 355 L CA -0.030 54.794 54.840 -0.026 0.000 0.819 355 L CB 1.637 43.675 42.059 -0.036 0.000 1.227 355 L HN 0.840 nan 8.230 nan 0.000 0.417 356 G N 3.476 112.272 108.800 -0.006 0.000 2.611 356 G HA2 0.159 4.119 3.960 0.000 0.000 0.273 356 G HA3 0.159 4.119 3.960 0.000 0.000 0.273 356 G C -0.579 174.325 174.900 0.007 0.000 1.305 356 G CA -0.761 44.340 45.100 0.001 0.000 1.010 356 G HN 0.678 nan 8.290 nan 0.000 0.509 357 K N 0.036 120.442 120.400 0.009 0.000 2.472 357 K HA 0.314 4.634 4.320 0.000 0.000 0.280 357 K C 1.197 177.808 176.600 0.019 0.000 1.028 357 K CA 0.820 57.114 56.287 0.013 0.000 1.045 357 K CB 0.455 32.962 32.500 0.012 0.000 0.902 357 K HN 0.997 nan 8.250 nan 0.000 0.478 358 G N 2.076 110.890 108.800 0.023 0.000 2.166 358 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 358 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 358 G C 0.033 174.956 174.900 0.038 0.000 0.986 358 G CA 0.411 45.529 45.100 0.029 0.000 0.683 358 G HN 0.544 nan 8.290 nan 0.000 0.527 359 S N -0.104 115.616 115.700 0.033 0.000 2.610 359 S HA 0.634 5.104 4.470 0.000 0.000 0.273 359 S C 0.276 174.902 174.600 0.043 0.000 1.274 359 S CA -0.179 58.041 58.200 0.032 0.000 1.023 359 S CB 1.380 64.589 63.200 0.015 0.000 0.962 359 S HN 0.462 nan 8.310 nan 0.000 0.523 360 K N 0.953 121.378 120.400 0.043 0.000 2.427 360 K HA 0.663 4.983 4.320 0.000 0.000 0.252 360 K C -1.327 175.273 176.600 0.000 0.000 0.931 360 K CA -0.682 55.642 56.287 0.062 0.000 0.793 360 K CB 2.103 34.678 32.500 0.126 0.000 1.211 360 K HN 0.562 nan 8.250 nan 0.000 0.426 361 A N 1.640 124.423 122.820 -0.062 0.000 2.763 361 A HA 0.445 4.765 4.320 0.000 0.000 0.325 361 A C 0.632 178.105 177.584 -0.185 0.000 1.209 361 A CA -0.598 51.387 52.037 -0.087 0.000 0.764 361 A CB 0.459 19.407 19.000 -0.087 0.000 1.120 361 A HN 0.907 nan 8.150 nan 0.000 0.463 362 G N 0.680 109.341 108.800 -0.232 0.000 2.712 362 G HA2 0.324 4.284 3.960 0.000 0.000 0.212 362 G HA3 0.324 4.284 3.960 0.000 0.000 0.212 362 G C 0.508 174.929 174.900 -0.800 0.000 1.142 362 G CA 0.437 45.192 45.100 -0.575 0.000 0.789 362 G HN 0.862 nan 8.290 nan 0.000 0.535 363 H N -1.861 117.230 119.070 0.036 0.000 3.123 363 H HA 0.207 4.763 4.556 0.000 0.000 0.346 363 H C -0.347 175.048 175.328 0.112 0.000 1.138 363 H CA -1.302 54.794 56.048 0.080 0.000 1.273 363 H CB 0.572 30.398 29.762 0.106 0.000 1.926 363 H HN -0.079 nan 8.280 nan 0.000 0.524 364 L N 1.234 122.646 121.223 0.315 0.000 3.965 364 L HA -0.214 4.126 4.340 0.000 0.000 0.476 364 L C -0.581 176.395 176.870 0.176 0.000 1.201 364 L CA 0.899 55.893 54.840 0.256 0.000 0.710 364 L CB -1.623 40.567 42.059 0.217 0.000 1.509 364 L HN 0.744 nan 8.230 nan 0.000 0.815 365 T N -1.061 113.590 114.554 0.162 0.000 2.909 365 T HA 0.555 4.905 4.350 0.000 0.000 0.299 365 T C -1.220 173.586 174.700 0.176 0.000 1.073 365 T CA -0.622 61.559 62.100 0.134 0.000 0.999 365 T CB 2.172 71.086 68.868 0.077 0.000 1.098 365 T HN 0.134 nan 8.240 nan 0.000 0.477 366 Y N 2.862 123.183 120.300 0.035 0.000 2.350 366 Y HA 0.698 5.248 4.550 0.000 0.000 0.338 366 Y C -1.760 174.152 175.900 0.021 0.000 0.961 366 Y CA -1.354 56.763 58.100 0.028 0.000 1.100 366 Y CB 0.773 39.251 38.460 0.029 0.000 1.179 366 Y HN 0.491 nan 8.280 nan 0.000 0.454 367 L N 7.088 127.940 121.223 -0.618 0.000 2.345 367 L HA 0.715 5.055 4.340 0.000 0.000 0.274 367 L C 0.038 176.442 176.870 -0.777 0.000 0.999 367 L CA -0.792 53.709 54.840 -0.565 0.000 0.849 367 L CB 1.576 43.484 42.059 -0.253 0.000 1.220 367 L HN 0.909 nan 8.230 nan 0.000 0.422 368 G N 0.742 109.063 108.800 -0.799 0.000 2.566 368 G HA2 0.456 4.416 3.960 0.000 0.000 0.311 368 G HA3 0.456 4.416 3.960 0.000 0.000 0.311 368 G C -0.651 174.165 174.900 -0.141 0.000 1.322 368 G CA -0.307 44.536 45.100 -0.429 0.000 0.969 368 G HN 0.641 nan 8.290 nan 0.000 0.490 369 D N -0.719 119.641 120.400 -0.066 0.000 2.812 369 D HA -0.094 4.546 4.640 0.000 0.000 0.237 369 D C 0.381 176.670 176.300 -0.017 0.000 1.162 369 D CA 1.624 55.614 54.000 -0.016 0.000 0.740 369 D CB -0.873 39.942 40.800 0.026 0.000 1.000 369 D HN 0.972 nan 8.370 nan 0.000 0.416 370 A N 1.028 123.823 122.820 -0.041 0.000 2.539 370 A HA 0.658 4.978 4.320 0.000 0.000 0.296 370 A C -0.607 176.960 177.584 -0.028 0.000 1.073 370 A CA -0.750 51.267 52.037 -0.034 0.000 0.700 370 A CB 1.855 20.817 19.000 -0.064 0.000 1.296 370 A HN 0.083 nan 8.150 nan 0.000 0.405 371 E N 1.701 121.892 120.200 -0.015 0.000 2.220 371 E HA 0.457 4.807 4.350 0.000 0.000 0.256 371 E C -1.224 175.370 176.600 -0.011 0.000 0.881 371 E CA -0.543 55.850 56.400 -0.011 0.000 0.766 371 E CB 1.719 31.417 29.700 -0.002 0.000 1.187 371 E HN 0.461 nan 8.360 nan 0.000 0.419 372 I N 2.213 122.774 120.570 -0.015 0.000 2.404 372 I HA 0.337 4.507 4.170 0.000 0.000 0.293 372 I C 1.073 177.187 176.117 -0.004 0.000 0.992 372 I CA -0.519 60.774 61.300 -0.012 0.000 1.149 372 I CB 1.049 39.037 38.000 -0.021 0.000 1.315 372 I HN 0.560 nan 8.210 nan 0.000 0.446 373 G N 5.066 113.868 108.800 0.003 0.000 2.529 373 G HA2 0.180 4.140 3.960 0.000 0.000 0.277 373 G HA3 0.180 4.140 3.960 0.000 0.000 0.277 373 G C -0.282 174.624 174.900 0.011 0.000 1.383 373 G CA -0.329 44.776 45.100 0.008 0.000 1.050 373 G HN 0.590 nan 8.290 nan 0.000 0.526 374 D N -0.763 119.646 120.400 0.015 0.000 2.294 374 D HA 0.180 4.820 4.640 0.000 0.000 0.250 374 D C 0.634 176.950 176.300 0.027 0.000 1.058 374 D CA -0.241 53.770 54.000 0.018 0.000 0.950 374 D CB 1.004 41.813 40.800 0.016 0.000 1.158 374 D HN 0.434 nan 8.370 nan 0.000 0.453 375 N N -0.364 118.354 118.700 0.031 0.000 2.735 375 N HA -0.179 4.561 4.740 0.000 0.000 0.248 375 N C -1.550 173.994 175.510 0.057 0.000 1.083 375 N CA 0.283 53.358 53.050 0.043 0.000 0.703 375 N CB -0.923 37.588 38.487 0.040 0.000 1.005 375 N HN 0.160 nan 8.380 nan 0.000 0.550 376 V N 0.723 120.664 119.914 0.046 0.000 2.532 376 V HA 0.445 4.565 4.120 0.000 0.000 0.295 376 V C 0.451 176.568 176.094 0.038 0.000 1.041 376 V CA -0.869 61.457 62.300 0.044 0.000 0.926 376 V CB 1.790 33.623 31.823 0.018 0.000 0.992 376 V HN 0.397 nan 8.190 nan 0.000 0.457 377 N N 3.860 122.575 118.700 0.025 0.000 2.399 377 N HA 0.372 5.112 4.740 0.000 0.000 0.280 377 N C -1.406 173.999 175.510 -0.175 0.000 1.008 377 N CA -0.496 52.535 53.050 -0.033 0.000 0.894 377 N CB 1.505 40.022 38.487 0.050 0.000 1.273 377 N HN 0.420 nan 8.380 nan 0.000 0.486 378 I N 2.735 123.236 120.570 -0.116 0.000 2.307 378 I HA 0.245 4.415 4.170 0.000 0.000 0.287 378 I C 1.456 177.515 176.117 -0.097 0.000 1.054 378 I CA -0.547 60.682 61.300 -0.118 0.000 1.218 378 I CB 0.184 38.148 38.000 -0.060 0.000 1.398 378 I HN 0.433 nan 8.210 nan 0.000 0.475 379 G N 4.708 113.401 108.800 -0.178 0.000 2.630 379 G HA2 0.322 4.282 3.960 0.000 0.000 0.236 379 G HA3 0.322 4.282 3.960 0.000 0.000 0.236 379 G C 0.425 175.348 174.900 0.038 0.000 1.248 379 G CA -0.290 44.756 45.100 -0.089 0.000 0.844 379 G HN 0.811 nan 8.290 nan 0.000 0.588 380 A N -0.060 122.825 122.820 0.110 0.000 2.555 380 A HA 0.507 4.827 4.320 0.000 0.000 0.233 380 A C 1.762 179.386 177.584 0.066 0.000 1.060 380 A CA 1.295 53.414 52.037 0.136 0.000 0.759 380 A CB -0.343 18.635 19.000 -0.037 0.000 0.995 380 A HN 2.669 nan 8.150 nan 0.000 0.506 381 G N 1.468 110.324 108.800 0.092 0.000 2.162 381 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 381 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 381 G C 0.480 175.415 174.900 0.059 0.000 0.976 381 G CA 0.684 45.825 45.100 0.068 0.000 0.655 381 G HN 1.228 nan 8.290 nan 0.000 0.533 382 T N 0.733 115.318 114.554 0.052 0.000 2.901 382 T HA 0.542 4.892 4.350 0.000 0.000 0.301 382 T C 0.443 175.183 174.700 0.067 0.000 1.012 382 T CA 0.566 62.688 62.100 0.038 0.000 1.135 382 T CB 1.088 69.960 68.868 0.005 0.000 0.936 382 T HN 0.366 nan 8.240 nan 0.000 0.539 383 I N 2.610 123.226 120.570 0.076 0.000 2.569 383 I HA 0.267 4.437 4.170 0.000 0.000 0.290 383 I C 0.328 176.516 176.117 0.118 0.000 1.088 383 I CA -0.951 60.432 61.300 0.137 0.000 1.047 383 I CB 2.360 40.454 38.000 0.156 0.000 1.237 383 I HN 0.598 nan 8.210 nan 0.000 0.421 384 T N 1.513 116.138 114.554 0.118 0.000 2.728 384 T HA 0.285 4.635 4.350 0.000 0.000 0.296 384 T C -0.152 174.667 174.700 0.199 0.000 0.940 384 T CA -0.609 61.543 62.100 0.085 0.000 1.013 384 T CB 0.188 69.044 68.868 -0.021 0.000 0.912 384 T HN 0.556 nan 8.240 nan 0.000 0.484 385 C N 5.834 125.231 119.300 0.163 0.000 2.218 385 C HA 0.262 4.722 4.460 0.000 0.000 0.353 385 C C 1.870 176.989 174.990 0.214 0.000 1.070 385 C CA -1.061 58.069 59.018 0.187 0.000 1.497 385 C CB -1.934 25.881 27.740 0.126 0.000 1.951 385 C HN 0.980 nan 8.230 nan 0.000 0.493 386 N N 0.542 119.407 118.700 0.275 0.000 2.336 386 N HA -0.050 4.690 4.740 0.000 0.000 0.189 386 N C -0.309 175.426 175.510 0.375 0.000 1.113 386 N CA 0.198 53.423 53.050 0.292 0.000 0.858 386 N CB 0.141 38.768 38.487 0.233 0.000 0.970 386 N HN 0.657 nan 8.380 nan 0.000 0.471 387 Y N 1.740 122.151 120.300 0.184 0.000 2.361 387 Y HA 0.305 4.855 4.550 0.000 0.000 0.337 387 Y C -0.373 175.621 175.900 0.156 0.000 0.965 387 Y CA -1.751 56.434 58.100 0.142 0.000 1.091 387 Y CB 1.452 39.960 38.460 0.080 0.000 1.182 387 Y HN -0.040 nan 8.280 nan 0.000 0.450 388 D N 2.149 122.447 120.400 -0.170 0.000 2.363 388 D HA 0.253 4.893 4.640 0.000 0.000 0.214 388 D C 1.444 177.463 176.300 -0.467 0.000 1.093 388 D CA 0.638 54.529 54.000 -0.181 0.000 0.837 388 D CB 0.359 41.212 40.800 0.088 0.000 0.948 388 D HN 0.887 nan 8.370 nan 0.000 0.507 389 G N -0.606 107.460 108.800 -1.223 0.000 2.259 389 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 389 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 389 G C 0.937 175.502 174.900 -0.559 0.000 1.001 389 G CA 0.118 44.694 45.100 -0.873 0.000 0.627 389 G HN 0.875 nan 8.290 nan 0.000 0.501 390 A N -0.345 122.213 122.820 -0.437 0.000 1.853 390 A HA 0.617 4.937 4.320 0.000 0.000 0.204 390 A C 0.564 178.134 177.584 -0.024 0.000 1.724 390 A CA 1.299 53.272 52.037 -0.107 0.000 1.105 390 A CB 0.315 19.279 19.000 -0.059 0.000 1.101 390 A HN 0.531 nan 8.150 nan 0.000 0.495 391 N N -0.207 118.432 118.700 -0.102 0.000 2.402 391 N HA 0.576 5.316 4.740 0.000 0.000 0.294 391 N C -1.044 174.320 175.510 -0.243 0.000 1.203 391 N CA -0.603 52.325 53.050 -0.202 0.000 0.838 391 N CB 1.293 39.542 38.487 -0.397 0.000 1.306 391 N HN 0.108 nan 8.380 nan 0.000 0.510 392 K N 0.626 120.779 120.400 -0.410 0.000 2.316 392 K HA 0.520 4.840 4.320 0.000 0.000 0.251 392 K C -1.391 174.853 176.600 -0.593 0.000 0.934 392 K CA -0.536 55.613 56.287 -0.230 0.000 0.802 392 K CB 1.504 33.992 32.500 -0.020 0.000 1.171 392 K HN 0.341 nan 8.250 nan 0.000 0.426 393 F N 0.775 120.774 119.950 0.083 0.000 2.593 393 F HA 0.427 4.954 4.527 0.000 0.000 0.320 393 F C 0.236 176.061 175.800 0.041 0.000 1.060 393 F CA -1.011 57.019 58.000 0.051 0.000 0.940 393 F CB 1.566 40.590 39.000 0.039 0.000 1.268 393 F HN 0.189 nan 8.300 nan 0.000 0.475 394 K N 0.641 121.179 120.400 0.230 0.000 2.143 394 K HA 0.504 4.824 4.320 0.000 0.000 0.272 394 K C -1.008 175.653 176.600 0.101 0.000 1.001 394 K CA -0.234 56.127 56.287 0.124 0.000 0.915 394 K CB 1.128 33.678 32.500 0.083 0.000 1.047 394 K HN 0.710 nan 8.250 nan 0.000 0.458 395 T N 4.561 119.151 114.554 0.060 0.000 2.797 395 T HA 0.465 4.815 4.350 0.000 0.000 0.279 395 T C -0.298 174.414 174.700 0.020 0.000 0.991 395 T CA -0.549 61.573 62.100 0.037 0.000 0.979 395 T CB 0.536 69.417 68.868 0.022 0.000 0.943 395 T HN 0.434 nan 8.240 nan 0.000 0.444 396 I N 3.948 124.529 120.570 0.018 0.000 2.436 396 I HA 0.502 4.672 4.170 0.000 0.000 0.289 396 I C -0.653 175.469 176.117 0.008 0.000 1.010 396 I CA -0.771 60.536 61.300 0.012 0.000 1.098 396 I CB 1.693 39.702 38.000 0.016 0.000 1.266 396 I HN 0.438 nan 8.210 nan 0.000 0.434 397 I N 5.060 125.633 120.570 0.004 0.000 2.418 397 I HA 0.403 4.573 4.170 0.000 0.000 0.287 397 I C 0.789 176.911 176.117 0.009 0.000 1.008 397 I CA -0.456 60.847 61.300 0.006 0.000 1.104 397 I CB 1.874 39.873 38.000 -0.001 0.000 1.264 397 I HN 0.638 nan 8.210 nan 0.000 0.438 398 G N 4.335 113.143 108.800 0.014 0.000 2.653 398 G HA2 0.142 4.102 3.960 0.000 0.000 0.265 398 G HA3 0.142 4.102 3.960 0.000 0.000 0.265 398 G C -0.283 174.629 174.900 0.020 0.000 1.237 398 G CA -0.401 44.709 45.100 0.016 0.000 0.946 398 G HN 0.534 nan 8.290 nan 0.000 0.522 399 D N -0.019 120.394 120.400 0.021 0.000 2.357 399 D HA 0.172 4.812 4.640 0.000 0.000 0.242 399 D C 0.317 176.638 176.300 0.035 0.000 1.153 399 D CA 0.241 54.257 54.000 0.025 0.000 0.918 399 D CB 0.632 41.445 40.800 0.022 0.000 1.181 399 D HN 0.416 nan 8.370 nan 0.000 0.435 400 D N -0.932 119.494 120.400 0.044 0.000 3.012 400 D HA -0.156 4.484 4.640 0.000 0.000 0.222 400 D C -0.411 175.940 176.300 0.085 0.000 1.167 400 D CA 0.430 54.466 54.000 0.060 0.000 0.854 400 D CB -1.366 39.461 40.800 0.045 0.000 1.107 400 D HN 0.056 nan 8.370 nan 0.000 0.421 401 V N 0.707 120.670 119.914 0.082 0.000 2.546 401 V HA 0.353 4.473 4.120 0.000 0.000 0.284 401 V C 0.278 176.463 176.094 0.153 0.000 1.050 401 V CA -0.513 61.847 62.300 0.100 0.000 0.981 401 V CB 1.300 33.156 31.823 0.054 0.000 0.990 401 V HN 0.101 nan 8.190 nan 0.000 0.474 402 F N 5.215 125.175 119.950 0.018 0.000 2.361 402 F HA 0.567 5.094 4.527 0.000 0.000 0.364 402 F C -0.143 175.671 175.800 0.024 0.000 1.117 402 F CA -0.549 57.464 58.000 0.022 0.000 1.071 402 F CB 1.255 40.267 39.000 0.021 0.000 1.188 402 F HN 0.240 nan 8.300 nan 0.000 0.464 403 V N 6.645 126.334 119.914 -0.376 0.000 2.348 403 V HA 0.400 4.520 4.120 0.000 0.000 0.270 403 V C 0.930 176.809 176.094 -0.357 0.000 1.037 403 V CA -0.577 61.578 62.300 -0.243 0.000 0.872 403 V CB 0.620 32.355 31.823 -0.146 0.000 1.002 403 V HN 0.917 nan 8.190 nan 0.000 0.464 404 G N 3.945 112.647 108.800 -0.165 0.000 2.559 404 G HA2 0.270 4.230 3.960 0.000 0.000 0.235 404 G HA3 0.270 4.230 3.960 0.000 0.000 0.235 404 G C 0.525 175.377 174.900 -0.081 0.000 1.266 404 G CA 0.178 45.221 45.100 -0.094 0.000 0.847 404 G HN 0.956 nan 8.290 nan 0.000 0.583 405 S N 0.003 115.672 115.700 -0.052 0.000 2.568 405 S HA 0.163 4.633 4.470 0.000 0.000 0.282 405 S C 0.578 175.174 174.600 -0.007 0.000 1.338 405 S CA 0.665 58.847 58.200 -0.029 0.000 1.045 405 S CB 0.937 64.125 63.200 -0.020 0.000 0.873 405 S HN 0.958 nan 8.310 nan 0.000 0.516 406 D N 0.295 120.697 120.400 0.003 0.000 2.907 406 D HA -0.146 4.494 4.640 0.000 0.000 0.226 406 D C -0.428 175.879 176.300 0.012 0.000 1.141 406 D CA 1.332 55.340 54.000 0.012 0.000 0.779 406 D CB -1.735 39.070 40.800 0.009 0.000 1.095 406 D HN 0.724 nan 8.370 nan 0.000 0.430 407 T N 0.870 115.428 114.554 0.007 0.000 2.897 407 T HA 0.459 4.809 4.350 0.000 0.000 0.294 407 T C 0.270 174.982 174.700 0.020 0.000 1.004 407 T CA -0.300 61.805 62.100 0.008 0.000 1.106 407 T CB 1.231 70.097 68.868 -0.004 0.000 0.949 407 T HN 0.069 nan 8.240 nan 0.000 0.520 408 Q N 2.094 121.907 119.800 0.023 0.000 2.333 408 Q HA 0.531 4.871 4.340 0.000 0.000 0.265 408 Q C -1.029 174.988 176.000 0.029 0.000 0.989 408 Q CA -0.384 55.440 55.803 0.035 0.000 0.842 408 Q CB 1.557 30.316 28.738 0.035 0.000 1.262 408 Q HN 0.493 nan 8.270 nan 0.000 0.451 409 L N 2.606 123.851 121.223 0.036 0.000 2.264 409 L HA 0.388 4.728 4.340 0.000 0.000 0.287 409 L C -0.696 176.198 176.870 0.040 0.000 1.039 409 L CA -0.870 53.987 54.840 0.029 0.000 0.829 409 L CB 1.048 43.120 42.059 0.023 0.000 1.211 409 L HN 0.383 nan 8.230 nan 0.000 0.427 410 V N 3.582 123.510 119.914 0.024 0.000 2.352 410 V HA 0.308 4.428 4.120 0.000 0.000 0.253 410 V C 1.005 177.098 176.094 -0.000 0.000 1.083 410 V CA -0.404 61.907 62.300 0.018 0.000 0.993 410 V CB 0.376 32.194 31.823 -0.007 0.000 1.111 410 V HN 0.822 nan 8.190 nan 0.000 0.490 411 A N 8.811 131.656 122.820 0.043 0.000 2.425 411 A HA 0.587 4.907 4.320 0.000 0.000 0.242 411 A C -1.864 175.652 177.584 -0.113 0.000 1.077 411 A CA -1.041 51.025 52.037 0.047 0.000 0.781 411 A CB -0.013 19.087 19.000 0.167 0.000 1.020 411 A HN 0.647 nan 8.150 nan 0.000 0.494 412 P HA 0.455 nan 4.420 nan 0.000 0.285 412 P C -0.848 176.433 177.300 -0.032 0.000 1.259 412 P CA -0.058 63.034 63.100 -0.014 0.000 0.794 412 P CB 1.463 33.167 31.700 0.007 0.000 0.940 413 V N 2.352 122.269 119.914 0.005 0.000 3.167 413 V HA 0.460 4.580 4.120 0.000 0.000 0.293 413 V C -1.291 174.809 176.094 0.010 0.000 1.379 413 V CA -0.253 62.045 62.300 -0.003 0.000 1.019 413 V CB 2.643 34.462 31.823 -0.007 0.000 1.115 413 V HN 0.611 nan 8.190 nan 0.000 0.442 414 T N 3.931 118.489 114.554 0.007 0.000 2.848 414 T HA 0.626 4.976 4.350 0.000 0.000 0.285 414 T C -1.039 173.667 174.700 0.009 0.000 0.995 414 T CA -0.346 61.760 62.100 0.010 0.000 0.970 414 T CB 1.592 70.466 68.868 0.011 0.000 0.976 414 T HN 0.576 nan 8.240 nan 0.000 0.441 415 V N 3.058 122.979 119.914 0.011 0.000 2.357 415 V HA 0.594 4.714 4.120 0.000 0.000 0.284 415 V C 1.034 177.138 176.094 0.017 0.000 1.018 415 V CA -0.830 61.478 62.300 0.014 0.000 0.841 415 V CB 1.308 33.139 31.823 0.015 0.000 0.991 415 V HN 1.044 nan 8.190 nan 0.000 0.437 416 G N 4.234 113.044 108.800 0.017 0.000 2.554 416 G HA2 0.241 4.201 3.960 0.000 0.000 0.238 416 G HA3 0.241 4.201 3.960 0.000 0.000 0.238 416 G C 0.153 175.066 174.900 0.022 0.000 1.259 416 G CA -0.538 44.573 45.100 0.018 0.000 0.843 416 G HN 0.898 nan 8.290 nan 0.000 0.582 417 K N 0.158 120.571 120.400 0.021 0.000 2.469 417 K HA 0.379 4.699 4.320 0.000 0.000 0.274 417 K C 1.165 177.782 176.600 0.029 0.000 0.983 417 K CA 0.237 56.538 56.287 0.025 0.000 0.974 417 K CB 0.441 32.953 32.500 0.021 0.000 0.913 417 K HN 1.380 nan 8.250 nan 0.000 0.493 418 G N 0.831 109.653 108.800 0.037 0.000 2.212 418 G HA2 -0.360 3.600 3.960 0.000 0.000 0.266 418 G HA3 -0.360 3.600 3.960 0.000 0.000 0.266 418 G C 0.390 175.319 174.900 0.048 0.000 0.978 418 G CA 0.181 45.305 45.100 0.040 0.000 0.632 418 G HN 1.109 nan 8.290 nan 0.000 0.537 419 A N -0.256 122.594 122.820 0.050 0.000 2.448 419 A HA 0.628 4.948 4.320 0.000 0.000 0.239 419 A C 0.610 178.248 177.584 0.090 0.000 1.080 419 A CA 1.482 53.553 52.037 0.056 0.000 0.779 419 A CB 0.380 19.406 19.000 0.044 0.000 1.026 419 A HN 0.873 nan 8.150 nan 0.000 0.499 420 T N 1.513 116.123 114.554 0.093 0.000 2.824 420 T HA 0.557 4.907 4.350 0.000 0.000 0.282 420 T C -0.450 174.321 174.700 0.118 0.000 0.993 420 T CA 0.002 62.192 62.100 0.150 0.000 0.967 420 T CB 0.763 69.712 68.868 0.134 0.000 0.960 420 T HN 0.429 nan 8.240 nan 0.000 0.441 421 I N 2.541 123.188 120.570 0.128 0.000 2.362 421 I HA 0.539 4.709 4.170 0.000 0.000 0.289 421 I C 0.747 176.919 176.117 0.092 0.000 0.994 421 I CA -1.066 60.279 61.300 0.076 0.000 1.158 421 I CB 1.441 39.462 38.000 0.035 0.000 1.315 421 I HN 0.700 nan 8.210 nan 0.000 0.451 422 A N 4.953 127.818 122.820 0.075 0.000 2.483 422 A HA 0.548 4.868 4.320 0.000 0.000 0.238 422 A C 0.619 178.236 177.584 0.054 0.000 1.070 422 A CA -0.185 51.896 52.037 0.074 0.000 0.770 422 A CB 0.229 19.258 19.000 0.049 0.000 1.008 422 A HN 0.857 nan 8.150 nan 0.000 0.497 423 A N 0.902 123.757 122.820 0.059 0.000 2.498 423 A HA 0.490 4.810 4.320 0.000 0.000 0.239 423 A C 1.577 179.174 177.584 0.022 0.000 1.068 423 A CA 0.681 52.740 52.037 0.035 0.000 0.766 423 A CB -0.711 18.312 19.000 0.040 0.000 1.003 423 A HN 2.791 nan 8.150 nan 0.000 0.497 424 G N 1.927 110.735 108.800 0.013 0.000 2.160 424 G HA2 -0.191 3.769 3.960 0.000 0.000 0.251 424 G HA3 -0.191 3.769 3.960 0.000 0.000 0.251 424 G C 0.329 175.235 174.900 0.010 0.000 1.008 424 G CA 0.542 45.648 45.100 0.010 0.000 0.724 424 G HN 1.176 nan 8.290 nan 0.000 0.514 425 T N 1.147 115.709 114.554 0.013 0.000 2.889 425 T HA 0.543 4.893 4.350 0.000 0.000 0.291 425 T C 0.417 175.123 174.700 0.010 0.000 0.995 425 T CA 0.411 62.519 62.100 0.012 0.000 1.092 425 T CB 1.477 70.355 68.868 0.016 0.000 0.954 425 T HN 0.178 nan 8.240 nan 0.000 0.506 426 T N 3.064 117.623 114.554 0.008 0.000 2.770 426 T HA 0.383 4.733 4.350 0.000 0.000 0.297 426 T C -0.018 174.685 174.700 0.005 0.000 0.997 426 T CA -0.511 61.593 62.100 0.008 0.000 0.949 426 T CB 0.521 69.392 68.868 0.005 0.000 0.941 426 T HN 0.325 nan 8.240 nan 0.000 0.457 427 V N 4.881 124.798 119.914 0.006 0.000 2.334 427 V HA 0.277 4.397 4.120 0.000 0.000 0.267 427 V C 1.441 177.533 176.094 -0.004 0.000 1.040 427 V CA -0.339 61.963 62.300 0.003 0.000 0.866 427 V CB 0.582 32.408 31.823 0.006 0.000 1.019 427 V HN 1.106 nan 8.190 nan 0.000 0.468 428 T N 1.766 116.313 114.554 -0.011 0.000 3.010 428 T HA 0.365 4.715 4.350 0.000 0.000 0.257 428 T C 0.642 175.324 174.700 -0.030 0.000 1.020 428 T CA -0.151 61.935 62.100 -0.025 0.000 0.938 428 T CB 0.408 69.260 68.868 -0.027 0.000 1.049 428 T HN 0.485 nan 8.240 nan 0.000 0.522 429 R N 0.882 121.370 120.500 -0.020 0.000 2.867 429 R HA 0.512 4.852 4.340 0.000 0.000 0.268 429 R C -1.036 175.258 176.300 -0.011 0.000 1.014 429 R CA -1.062 55.027 56.100 -0.019 0.000 0.946 429 R CB 0.939 31.230 30.300 -0.016 0.000 1.208 429 R HN 0.058 nan 8.270 nan 0.000 0.477 430 N N 0.306 119.000 118.700 -0.009 0.000 2.395 430 N HA 0.049 4.789 4.740 0.000 0.000 0.246 430 N C -0.694 174.818 175.510 0.002 0.000 1.246 430 N CA 0.232 53.281 53.050 -0.002 0.000 0.879 430 N CB 0.604 39.090 38.487 -0.001 0.000 1.098 430 N HN 0.151 nan 8.380 nan 0.000 0.444 431 V N 0.722 120.640 119.914 0.007 0.000 2.417 431 V HA 0.474 4.594 4.120 0.000 0.000 0.291 431 V C 1.097 177.198 176.094 0.012 0.000 1.024 431 V CA -0.980 61.327 62.300 0.011 0.000 0.861 431 V CB 1.323 33.156 31.823 0.016 0.000 0.985 431 V HN 0.746 nan 8.190 nan 0.000 0.436 432 G N 3.242 112.049 108.800 0.012 0.000 2.614 432 G HA2 0.250 4.210 3.960 0.000 0.000 0.239 432 G HA3 0.250 4.210 3.960 0.000 0.000 0.239 432 G C -0.066 174.843 174.900 0.015 0.000 1.240 432 G CA -0.363 44.744 45.100 0.012 0.000 0.842 432 G HN 0.758 nan 8.290 nan 0.000 0.584 433 E N 0.854 121.063 120.200 0.014 0.000 2.413 433 E HA -0.041 4.309 4.350 0.000 0.000 0.263 433 E C 0.280 176.890 176.600 0.017 0.000 1.015 433 E CA -0.077 56.333 56.400 0.016 0.000 0.916 433 E CB 0.360 30.068 29.700 0.014 0.000 0.947 433 E HN 0.536 nan 8.360 nan 0.000 0.440 434 N N -0.775 117.937 118.700 0.021 0.000 2.732 434 N HA -0.224 4.516 4.740 0.000 0.000 0.250 434 N C -0.756 174.765 175.510 0.019 0.000 1.097 434 N CA 1.285 54.347 53.050 0.019 0.000 0.812 434 N CB -1.179 37.316 38.487 0.013 0.000 1.148 434 N HN 0.531 nan 8.380 nan 0.000 0.572 435 A N 0.049 122.882 122.820 0.022 0.000 2.294 435 A HA 0.708 5.028 4.320 0.000 0.000 0.330 435 A C 0.130 177.731 177.584 0.029 0.000 1.133 435 A CA -0.606 51.443 52.037 0.021 0.000 0.836 435 A CB 1.097 20.108 19.000 0.017 0.000 1.190 435 A HN 0.211 nan 8.150 nan 0.000 0.492 436 L N 1.697 122.936 121.223 0.026 0.000 2.265 436 L HA 0.678 5.018 4.340 0.000 0.000 0.288 436 L C 0.272 177.159 176.870 0.029 0.000 1.058 436 L CA 0.104 54.964 54.840 0.034 0.000 0.809 436 L CB 0.835 42.911 42.059 0.030 0.000 1.179 436 L HN 0.789 nan 8.230 nan 0.000 0.429 437 A N 6.628 129.469 122.820 0.034 0.000 2.312 437 A HA 0.776 5.096 4.320 0.000 0.000 0.326 437 A C -0.740 176.860 177.584 0.027 0.000 1.172 437 A CA -0.509 51.543 52.037 0.025 0.000 0.821 437 A CB 0.688 19.701 19.000 0.022 0.000 1.166 437 A HN 0.875 nan 8.150 nan 0.000 0.493 438 I N 1.289 121.870 120.570 0.019 0.000 2.918 438 I HA 0.569 4.739 4.170 0.000 0.000 0.301 438 I C -0.618 175.506 176.117 0.011 0.000 1.312 438 I CA -0.117 61.194 61.300 0.018 0.000 1.007 438 I CB 2.396 40.407 38.000 0.019 0.000 1.281 438 I HN 0.751 nan 8.210 nan 0.000 0.440 439 S N 5.381 121.087 115.700 0.010 0.000 2.680 439 S HA 0.455 4.925 4.470 0.000 0.000 0.140 439 S C -0.745 173.857 174.600 0.003 0.000 1.357 439 S CA -0.881 57.322 58.200 0.005 0.000 1.201 439 S CB 0.256 63.458 63.200 0.003 0.000 1.547 439 S HN 0.861 nan 8.310 nan 0.000 0.411 440 R N -0.038 120.463 120.500 0.003 0.000 2.795 440 R HA 0.846 5.186 4.340 0.000 0.000 0.275 440 R C -1.535 174.763 176.300 -0.003 0.000 0.981 440 R CA -0.961 55.139 56.100 0.000 0.000 0.917 440 R CB 1.403 31.705 30.300 0.003 0.000 1.202 440 R HN 0.140 nan 8.270 nan 0.000 0.469 441 V N 3.085 122.995 119.914 -0.007 0.000 2.546 441 V HA 0.303 4.423 4.120 0.000 0.000 0.284 441 V C -1.820 174.268 176.094 -0.011 0.000 1.050 441 V CA -1.638 60.656 62.300 -0.010 0.000 0.981 441 V CB 0.967 32.780 31.823 -0.015 0.000 0.990 441 V HN 0.777 nan 8.190 nan 0.000 0.474 442 P HA 0.141 nan 4.420 nan 0.000 0.271 442 P C -0.405 176.885 177.300 -0.016 0.000 1.216 442 P CA -0.234 62.860 63.100 -0.010 0.000 0.776 442 P CB 0.370 32.065 31.700 -0.008 0.000 0.881 443 Q N 1.640 121.430 119.800 -0.017 0.000 2.337 443 Q HA 0.269 4.609 4.340 0.000 0.000 0.270 443 Q C -0.235 175.750 176.000 -0.025 0.000 1.002 443 Q CA 0.192 55.980 55.803 -0.024 0.000 0.888 443 Q CB 0.363 29.088 28.738 -0.021 0.000 1.222 443 Q HN 0.628 nan 8.270 nan 0.000 0.400 444 T N 0.751 115.284 114.554 -0.035 0.000 2.831 444 T HA 0.563 4.913 4.350 0.000 0.000 0.287 444 T C -1.009 173.665 174.700 -0.043 0.000 1.070 444 T CA -0.940 61.141 62.100 -0.032 0.000 1.010 444 T CB 1.914 70.764 68.868 -0.030 0.000 1.264 444 T HN 0.654 nan 8.240 nan 0.000 0.532 445 Q N -0.324 119.455 119.800 -0.034 0.000 2.340 445 Q HA 0.490 4.830 4.340 0.000 0.000 0.276 445 Q C -1.893 174.096 176.000 -0.018 0.000 1.048 445 Q CA -0.820 54.962 55.803 -0.036 0.000 0.832 445 Q CB 1.846 30.573 28.738 -0.018 0.000 1.373 445 Q HN 0.662 nan 8.270 nan 0.000 0.409 446 K N 2.785 123.176 120.400 -0.016 0.000 2.413 446 K HA 0.335 4.655 4.320 0.000 0.000 0.257 446 K C -0.926 175.733 176.600 0.098 0.000 0.946 446 K CA -0.941 55.375 56.287 0.047 0.000 0.823 446 K CB 1.678 34.224 32.500 0.076 0.000 1.109 446 K HN 0.519 nan 8.250 nan 0.000 0.427 447 E N 0.380 120.636 120.200 0.093 0.000 2.390 447 E HA 0.074 4.424 4.350 0.000 0.000 0.261 447 E C 0.758 177.437 176.600 0.131 0.000 1.076 447 E CA 0.107 56.564 56.400 0.094 0.000 0.905 447 E CB 0.595 30.332 29.700 0.061 0.000 0.984 447 E HN 0.822 nan 8.360 nan 0.000 0.427 448 G N 2.375 111.244 108.800 0.114 0.000 2.372 448 G HA2 -0.246 3.714 3.960 0.000 0.000 0.297 448 G HA3 -0.246 3.714 3.960 0.000 0.000 0.297 448 G C -0.331 174.653 174.900 0.140 0.000 1.005 448 G CA 0.274 45.433 45.100 0.099 0.000 1.173 448 G HN 0.502 nan 8.290 nan 0.000 0.511 449 W N 2.358 123.658 121.300 0.000 0.000 2.335 449 W HA 0.572 5.232 4.660 0.000 0.000 0.306 449 W C -0.226 176.293 176.519 -0.000 0.000 1.216 449 W CA -0.966 56.379 57.345 -0.000 0.000 1.237 449 W CB 0.689 30.149 29.460 0.000 0.000 1.243 449 W HN 0.175 nan 8.180 nan 0.000 0.493 450 R N 5.634 125.790 120.500 -0.572 0.000 2.229 450 R HA 0.313 4.653 4.340 0.000 0.000 0.332 450 R C -0.045 175.936 176.300 -0.533 0.000 0.989 450 R CA -1.032 54.826 56.100 -0.403 0.000 0.842 450 R CB 1.034 31.156 30.300 -0.297 0.000 1.119 450 R HN 0.520 nan 8.270 nan 0.000 0.456 451 R N 2.476 122.858 120.500 -0.197 0.000 2.643 451 R HA 0.185 4.525 4.340 0.000 0.000 0.270 451 R C -1.713 174.532 176.300 -0.091 0.000 1.061 451 R CA -0.979 55.088 56.100 -0.054 0.000 1.107 451 R CB 0.024 30.369 30.300 0.075 0.000 0.999 451 R HN 0.340 nan 8.270 nan 0.000 0.460 452 P HA -0.098 nan 4.420 nan 0.000 0.267 452 P C -0.858 176.422 177.300 -0.034 0.000 1.201 452 P CA -0.030 63.042 63.100 -0.047 0.000 0.775 452 P CB 0.576 32.272 31.700 -0.006 0.000 0.854 453 V N 1.983 121.874 119.914 -0.039 0.000 3.345 453 V HA 0.583 4.703 4.120 0.000 0.000 0.308 453 V C -0.176 175.907 176.094 -0.018 0.000 1.168 453 V CA -0.105 62.178 62.300 -0.029 0.000 1.024 453 V CB 1.134 32.935 31.823 -0.036 0.000 1.211 453 V HN 0.950 nan 8.190 nan 0.000 0.461 454 K N 0.000 120.391 120.400 -0.015 0.000 2.780 454 K HA 0.000 4.320 4.320 0.000 0.000 0.191 454 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 454 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 454 K HN 0.000 nan 8.250 nan 0.000 0.543