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 2g82_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MKVGINGFGR IGRQVFRILH SRGVEVALIN DLTDNKTLAH LLKYDSIYHR DATA SEQUENCE FPGEVAYDDQ YLYVDGKAIR ATAVKDPKEI PWAEAGVGVV IESTGVFTDA DATA SEQUENCE DKAKAHLEGG AKKVIITAPA KGEDITIVMG VNHEAYDPSR HHIISNASXT DATA SEQUENCE TNSLAPVMKV LEEAFGVEKA LMTTVHSYTN DQRLLDLPHK DLRRARAAAI DATA SEQUENCE NIIPTTTGAA KATALVLPSL KGRFDGMALR VPTATGSISD ITALLKREVT DATA SEQUENCE AEEVNAALKA AAEGPLKGIL AYTEDEIVLQ DIVMDPHSSI VDAKLTKALG DATA SEQUENCE NMVKVFAWYD NEWGYANRVA DLVELVLRKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 0.888 121.298 120.400 0.016 0.000 2.177 2 K HA 0.945 5.265 4.320 -0.000 0.000 0.238 2 K C -0.570 176.029 176.600 -0.001 0.000 1.015 2 K CA -0.905 55.396 56.287 0.024 0.000 0.922 2 K CB 2.130 34.661 32.500 0.053 0.000 1.127 2 K HN 0.646 nan 8.250 nan 0.000 0.469 3 V N 0.515 120.435 119.914 0.011 0.000 2.547 3 V HA 0.551 4.671 4.120 -0.000 0.000 0.299 3 V C 0.247 176.343 176.094 0.002 0.000 1.040 3 V CA -0.673 61.612 62.300 -0.025 0.000 0.913 3 V CB 1.644 33.464 31.823 -0.004 0.000 0.992 3 V HN 0.926 nan 8.190 nan 0.000 0.449 4 G N 2.998 111.732 108.800 -0.110 0.000 2.519 4 G HA2 0.793 4.753 3.960 -0.000 0.000 0.307 4 G HA3 0.793 4.753 3.960 -0.000 0.000 0.307 4 G C -1.362 173.505 174.900 -0.056 0.000 1.266 4 G CA -0.626 44.459 45.100 -0.025 0.000 0.970 4 G HN 0.576 nan 8.290 nan 0.000 0.481 5 I N 1.129 121.800 120.570 0.168 0.000 2.436 5 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 5 I C -0.903 175.402 176.117 0.313 0.000 1.010 5 I CA -0.890 60.517 61.300 0.179 0.000 1.098 5 I CB 2.338 40.479 38.000 0.234 0.000 1.266 5 I HN 0.311 nan 8.210 nan 0.000 0.434 6 N N 4.556 123.425 118.700 0.281 0.000 2.469 6 N HA 0.606 5.346 4.740 -0.000 0.000 0.253 6 N C -0.275 175.409 175.510 0.290 0.000 0.970 6 N CA 0.080 53.343 53.050 0.355 0.000 0.940 6 N CB 1.418 40.189 38.487 0.473 0.000 1.128 6 N HN 0.845 nan 8.380 nan 0.000 0.503 7 G N 3.060 112.018 108.800 0.264 0.000 2.780 7 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.364 7 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.364 7 G C -0.736 174.325 174.900 0.267 0.000 1.045 7 G CA -0.752 44.486 45.100 0.230 0.000 1.202 7 G HN 0.500 nan 8.290 nan 0.000 0.534 8 F N 3.464 123.455 119.950 0.068 0.000 2.752 8 F HA 0.539 5.066 4.527 -0.000 0.000 0.332 8 F C 1.115 176.950 175.800 0.057 0.000 1.188 8 F CA -0.074 57.955 58.000 0.047 0.000 1.296 8 F CB -0.133 38.865 39.000 -0.003 0.000 1.526 8 F HN 0.563 nan 8.300 nan 0.000 0.576 9 G N 1.305 110.125 108.800 0.032 0.000 2.695 9 G HA2 0.165 4.125 3.960 -0.000 0.000 0.213 9 G HA3 0.165 4.125 3.960 -0.000 0.000 0.213 9 G C 1.006 175.882 174.900 -0.040 0.000 1.406 9 G CA -0.414 44.687 45.100 0.002 0.000 1.049 9 G HN 0.140 nan 8.290 nan 0.000 0.573 10 R N -0.750 119.766 120.500 0.027 0.000 2.083 10 R HA -0.058 4.282 4.340 -0.000 0.000 0.237 10 R C 2.409 178.758 176.300 0.082 0.000 1.137 10 R CA 0.889 57.030 56.100 0.068 0.000 0.951 10 R CB -0.911 29.453 30.300 0.107 0.000 0.851 10 R HN 0.398 nan 8.270 nan 0.000 0.434 11 I N -0.175 120.449 120.570 0.091 0.000 2.233 11 I HA -0.075 4.095 4.170 -0.000 0.000 0.243 11 I C 2.426 178.585 176.117 0.070 0.000 1.093 11 I CA 1.442 62.810 61.300 0.113 0.000 1.380 11 I CB -1.829 36.272 38.000 0.167 0.000 1.067 11 I HN 0.202 nan 8.210 nan 0.000 0.413 12 G N 1.042 109.882 108.800 0.066 0.000 2.440 12 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 12 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 12 G C 1.897 176.805 174.900 0.012 0.000 1.154 12 G CA 0.451 45.609 45.100 0.097 0.000 0.767 12 G HN 0.327 nan 8.290 nan 0.000 0.552 13 R N -0.453 119.889 120.500 -0.263 0.000 2.073 13 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 13 R C 2.771 179.077 176.300 0.009 0.000 1.120 13 R CA 1.132 56.985 56.100 -0.412 0.000 0.967 13 R CB -0.226 29.724 30.300 -0.585 0.000 0.862 13 R HN 0.272 nan 8.270 nan 0.000 0.436 14 Q N 0.395 120.206 119.800 0.018 0.000 2.079 14 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 14 Q C 2.313 178.204 176.000 -0.182 0.000 0.974 14 Q CA 1.063 56.845 55.803 -0.034 0.000 0.840 14 Q CB -0.574 28.125 28.738 -0.065 0.000 0.898 14 Q HN 0.153 nan 8.270 nan 0.000 0.430 15 V N 1.012 120.869 119.914 -0.095 0.000 2.332 15 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 15 V C 2.018 178.112 176.094 -0.001 0.000 1.055 15 V CA 1.856 64.097 62.300 -0.097 0.000 1.038 15 V CB -0.757 31.052 31.823 -0.023 0.000 0.651 15 V HN 0.246 nan 8.190 nan 0.000 0.450 16 F N 1.101 121.077 119.950 0.042 0.000 2.069 16 F HA -0.204 4.323 4.527 0.000 0.000 0.298 16 F C 2.688 178.587 175.800 0.165 0.000 1.113 16 F CA 1.869 59.955 58.000 0.144 0.000 1.214 16 F CB -0.259 38.925 39.000 0.306 0.000 0.978 16 F HN -0.080 nan 8.300 nan 0.000 0.474 17 R N 0.391 120.892 120.500 0.001 0.000 2.103 17 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 17 R C 2.220 178.474 176.300 -0.077 0.000 1.142 17 R CA 2.193 58.324 56.100 0.052 0.000 0.960 17 R CB -0.708 29.776 30.300 0.308 0.000 0.858 17 R HN 0.416 nan 8.270 nan 0.000 0.439 18 I N 0.600 121.049 120.570 -0.201 0.000 2.233 18 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 18 I C 2.306 178.313 176.117 -0.184 0.000 1.093 18 I CA 1.136 62.290 61.300 -0.245 0.000 1.380 18 I CB -0.226 37.506 38.000 -0.447 0.000 1.067 18 I HN 0.114 nan 8.210 nan 0.000 0.413 19 L N -0.118 120.994 121.223 -0.185 0.000 2.046 19 L HA -0.281 4.059 4.340 -0.000 0.000 0.208 19 L C 2.752 179.537 176.870 -0.143 0.000 1.077 19 L CA 1.645 56.401 54.840 -0.139 0.000 0.747 19 L CB -0.896 41.115 42.059 -0.081 0.000 0.896 19 L HN 0.337 nan 8.230 nan 0.000 0.432 20 H N 0.183 119.033 119.070 -0.367 0.000 2.319 20 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 20 H C 2.450 177.694 175.328 -0.140 0.000 1.092 20 H CA 1.916 57.772 56.048 -0.320 0.000 1.302 20 H CB -0.018 29.369 29.762 -0.624 0.000 1.373 20 H HN 0.375 nan 8.280 nan 0.000 0.497 21 S N -0.166 115.452 115.700 -0.137 0.000 2.447 21 S HA -0.103 4.367 4.470 -0.000 0.000 0.233 21 S C 1.957 176.477 174.600 -0.134 0.000 1.006 21 S CA 0.918 59.041 58.200 -0.129 0.000 0.957 21 S CB -0.103 63.072 63.200 -0.041 0.000 0.773 21 S HN 0.492 nan 8.310 nan 0.000 0.507 22 R N 0.545 120.967 120.500 -0.130 0.000 2.297 22 R HA 0.255 4.595 4.340 -0.000 0.000 0.197 22 R C 1.492 177.730 176.300 -0.104 0.000 0.943 22 R CA 0.428 56.465 56.100 -0.106 0.000 1.038 22 R CB -0.178 30.061 30.300 -0.101 0.000 0.957 22 R HN 0.598 nan 8.270 nan 0.000 0.484 23 G N 0.948 109.667 108.800 -0.136 0.000 2.136 23 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 23 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 23 G C 0.030 174.892 174.900 -0.063 0.000 0.989 23 G CA -0.013 45.020 45.100 -0.110 0.000 0.682 23 G HN 0.141 nan 8.290 nan 0.000 0.522 24 V N 1.020 120.899 119.914 -0.058 0.000 2.368 24 V HA 0.648 4.768 4.120 -0.000 0.000 0.266 24 V C 0.744 176.849 176.094 0.018 0.000 1.045 24 V CA 0.293 62.578 62.300 -0.025 0.000 0.899 24 V CB 0.715 32.515 31.823 -0.039 0.000 1.006 24 V HN 0.767 nan 8.190 nan 0.000 0.470 25 E N 4.695 124.922 120.200 0.044 0.000 2.223 25 E HA 0.475 4.825 4.350 -0.000 0.000 0.282 25 E C -0.425 176.249 176.600 0.123 0.000 1.046 25 E CA -0.323 56.138 56.400 0.100 0.000 0.857 25 E CB 1.326 31.078 29.700 0.087 0.000 1.055 25 E HN 0.546 nan 8.360 nan 0.000 0.409 26 V N 2.004 122.041 119.914 0.205 0.000 2.432 26 V HA 0.513 4.633 4.120 -0.000 0.000 0.275 26 V C 1.241 177.440 176.094 0.175 0.000 1.043 26 V CA 0.541 62.969 62.300 0.213 0.000 0.925 26 V CB 1.039 33.078 31.823 0.359 0.000 0.985 26 V HN 0.987 nan 8.190 nan 0.000 0.466 27 A N 5.121 128.022 122.820 0.136 0.000 2.229 27 A HA 0.521 4.841 4.320 -0.000 0.000 0.211 27 A C 0.265 177.911 177.584 0.104 0.000 1.193 27 A CA 0.281 52.389 52.037 0.119 0.000 0.879 27 A CB 0.295 19.364 19.000 0.116 0.000 0.911 27 A HN 0.627 nan 8.150 nan 0.000 0.492 28 L N 0.070 121.373 121.223 0.134 0.000 2.493 28 L HA 0.612 4.952 4.340 -0.000 0.000 0.265 28 L C -1.973 174.954 176.870 0.095 0.000 0.954 28 L CA -0.592 54.303 54.840 0.092 0.000 0.844 28 L CB 2.081 44.230 42.059 0.151 0.000 1.302 28 L HN 0.154 nan 8.230 nan 0.000 0.405 29 I N 3.818 124.329 120.570 -0.098 0.000 2.406 29 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 29 I C -0.764 175.253 176.117 -0.166 0.000 0.999 29 I CA -0.453 60.744 61.300 -0.171 0.000 1.124 29 I CB 1.993 39.658 38.000 -0.557 0.000 1.289 29 I HN 0.547 nan 8.210 nan 0.000 0.441 30 N N 4.747 123.421 118.700 -0.043 0.000 2.284 30 N HA 0.452 5.192 4.740 -0.000 0.000 0.300 30 N C -1.377 174.155 175.510 0.038 0.000 1.047 30 N CA -0.336 52.681 53.050 -0.055 0.000 0.821 30 N CB 2.070 40.506 38.487 -0.086 0.000 1.337 30 N HN 0.664 nan 8.380 nan 0.000 0.482 31 D N 1.744 122.153 120.400 0.016 0.000 3.455 31 D HA 0.318 4.958 4.640 -0.000 0.000 0.320 31 D C -0.407 175.918 176.300 0.042 0.000 1.401 31 D CA -0.244 53.797 54.000 0.069 0.000 0.982 31 D CB 0.621 41.478 40.800 0.094 0.000 1.397 31 D HN 0.423 nan 8.370 nan 0.000 0.607 32 L N 0.520 121.769 121.223 0.043 0.000 3.016 32 L HA 0.242 4.582 4.340 -0.000 0.000 0.267 32 L C 0.757 177.634 176.870 0.012 0.000 1.182 32 L CA 0.122 54.978 54.840 0.027 0.000 0.997 32 L CB 1.310 43.390 42.059 0.036 0.000 1.354 32 L HN 0.177 nan 8.230 nan 0.000 0.569 33 T N -0.902 113.657 114.554 0.008 0.000 2.883 33 T HA 0.375 4.725 4.350 -0.000 0.000 0.284 33 T C -1.234 173.450 174.700 -0.027 0.000 1.041 33 T CA -0.595 61.504 62.100 -0.001 0.000 1.007 33 T CB 1.639 70.517 68.868 0.018 0.000 1.220 33 T HN 0.213 nan 8.240 nan 0.000 0.552 34 D N 1.096 121.475 120.400 -0.036 0.000 2.383 34 D HA 0.289 4.929 4.640 -0.000 0.000 0.248 34 D C 0.858 177.098 176.300 -0.100 0.000 1.170 34 D CA -0.491 53.475 54.000 -0.057 0.000 0.977 34 D CB 0.309 41.083 40.800 -0.043 0.000 1.120 34 D HN 0.342 nan 8.370 nan 0.000 0.481 35 N N -0.348 118.285 118.700 -0.112 0.000 2.331 35 N HA -0.121 4.619 4.740 -0.000 0.000 0.180 35 N C 1.368 176.622 175.510 -0.428 0.000 1.019 35 N CA 0.623 53.578 53.050 -0.159 0.000 0.881 35 N CB -0.264 38.211 38.487 -0.020 0.000 0.972 35 N HN 0.569 nan 8.380 nan 0.000 0.435 36 K N 0.509 120.508 120.400 -0.668 0.000 2.063 36 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 36 K C 1.404 177.743 176.600 -0.434 0.000 1.048 36 K CA 1.542 57.180 56.287 -1.082 0.000 0.928 36 K CB -0.018 32.137 32.500 -0.575 0.000 0.713 36 K HN 0.061 nan 8.250 nan 0.000 0.442 37 T N 1.512 115.949 114.554 -0.196 0.000 2.857 37 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 37 T C 1.780 176.501 174.700 0.034 0.000 1.048 37 T CA 1.014 63.103 62.100 -0.019 0.000 1.139 37 T CB -0.061 68.809 68.868 0.003 0.000 0.874 37 T HN 0.141 nan 8.240 nan 0.000 0.455 38 L N 0.923 122.140 121.223 -0.009 0.000 2.017 38 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 38 L C 3.084 180.015 176.870 0.101 0.000 1.073 38 L CA 1.324 56.216 54.840 0.087 0.000 0.745 38 L CB -0.729 41.284 42.059 -0.077 0.000 0.894 38 L HN 0.240 nan 8.230 nan 0.000 0.432 39 A N -0.616 122.186 122.820 -0.029 0.000 1.902 39 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 39 A C 2.148 179.784 177.584 0.086 0.000 1.181 39 A CA 1.969 54.013 52.037 0.012 0.000 0.623 39 A CB -0.819 18.193 19.000 0.019 0.000 0.818 39 A HN 0.500 nan 8.150 nan 0.000 0.443 40 H N -0.001 119.069 119.070 0.001 0.000 2.353 40 H HA 0.015 4.571 4.556 -0.000 0.000 0.300 40 H C 1.710 177.124 175.328 0.144 0.000 1.090 40 H CA 1.930 58.035 56.048 0.096 0.000 1.327 40 H CB -0.315 29.497 29.762 0.083 0.000 1.383 40 H HN 0.363 nan 8.280 nan 0.000 0.508 41 L N -0.594 120.633 121.223 0.007 0.000 2.093 41 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 41 L C 2.401 179.269 176.870 -0.003 0.000 1.085 41 L CA 0.795 55.617 54.840 -0.030 0.000 0.755 41 L CB -0.369 41.706 42.059 0.027 0.000 0.904 41 L HN 0.283 nan 8.230 nan 0.000 0.435 42 L N 0.215 121.468 121.223 0.049 0.000 2.056 42 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 42 L C 2.532 179.436 176.870 0.056 0.000 1.078 42 L CA 1.804 56.676 54.840 0.054 0.000 0.749 42 L CB -0.550 41.560 42.059 0.086 0.000 0.901 42 L HN 0.118 nan 8.230 nan 0.000 0.433 43 K N -1.550 118.835 120.400 -0.024 0.000 2.025 43 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 43 K C -0.399 176.079 176.600 -0.204 0.000 1.049 43 K CA 1.108 57.315 56.287 -0.134 0.000 0.933 43 K CB -0.054 32.276 32.500 -0.283 0.000 0.714 43 K HN 0.268 nan 8.250 nan 0.000 0.438 44 Y N 0.646 120.956 120.300 0.017 0.000 2.328 44 Y HA 0.282 4.832 4.550 -0.000 0.000 0.333 44 Y C -0.793 175.108 175.900 0.003 0.000 0.958 44 Y CA -1.484 56.620 58.100 0.008 0.000 1.167 44 Y CB 1.555 39.964 38.460 -0.085 0.000 1.151 44 Y HN -0.020 nan 8.280 nan 0.000 0.470 45 D N 1.271 121.808 120.400 0.229 0.000 2.629 45 D HA 0.218 4.858 4.640 -0.000 0.000 0.250 45 D C 0.118 176.477 176.300 0.098 0.000 1.126 45 D CA -0.179 53.907 54.000 0.143 0.000 0.852 45 D CB 2.123 43.030 40.800 0.178 0.000 1.335 45 D HN 0.507 nan 8.370 nan 0.000 0.518 46 S N 2.864 118.585 115.700 0.035 0.000 2.447 46 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 46 S C 1.769 176.254 174.600 -0.192 0.000 1.006 46 S CA 0.431 58.636 58.200 0.009 0.000 0.957 46 S CB 0.247 63.454 63.200 0.013 0.000 0.773 46 S HN 0.576 nan 8.310 nan 0.000 0.507 47 I N -0.776 119.563 120.570 -0.385 0.000 2.681 47 I HA 0.101 4.271 4.170 -0.000 0.000 0.247 47 I C 1.359 176.853 176.117 -1.038 0.000 1.091 47 I CA 1.065 61.910 61.300 -0.758 0.000 1.442 47 I CB -1.362 36.046 38.000 -0.986 0.000 1.219 47 I HN 0.237 nan 8.210 nan 0.000 0.451 48 Y N 0.231 120.324 120.300 -0.344 0.000 2.482 48 Y HA 0.178 4.728 4.550 -0.000 0.000 0.270 48 Y C 0.852 176.645 175.900 -0.177 0.000 1.152 48 Y CA -0.437 57.471 58.100 -0.319 0.000 1.292 48 Y CB -0.798 37.524 38.460 -0.230 0.000 1.070 48 Y HN 0.287 nan 8.280 nan 0.000 0.528 49 H N -1.773 117.338 119.070 0.069 0.000 1.452 49 H HA -0.240 4.316 4.556 -0.000 0.000 0.090 49 H C 0.347 175.747 175.328 0.119 0.000 1.233 49 H CA -0.290 55.806 56.048 0.082 0.000 1.901 49 H CB -0.516 29.267 29.762 0.035 0.000 2.257 49 H HN 0.093 nan 8.280 nan 0.000 0.961 50 R N 1.379 122.035 120.500 0.261 0.000 2.538 50 R HA 0.095 4.435 4.340 -0.000 0.000 0.282 50 R C -0.856 175.527 176.300 0.139 0.000 1.009 50 R CA 0.014 56.212 56.100 0.163 0.000 1.063 50 R CB -0.271 30.101 30.300 0.120 0.000 0.945 50 R HN 0.368 nan 8.270 nan 0.000 0.414 51 F N 7.558 127.525 119.950 0.028 0.000 2.612 51 F HA 0.129 4.656 4.527 0.000 0.000 0.389 51 F C -1.481 174.355 175.800 0.060 0.000 1.055 51 F CA -1.586 56.452 58.000 0.063 0.000 1.232 51 F CB 0.601 39.638 39.000 0.061 0.000 1.044 51 F HN 0.576 nan 8.300 nan 0.000 0.560 52 P HA 0.300 nan 4.420 nan 0.000 0.220 52 P C -0.111 176.972 177.300 -0.361 0.000 1.806 52 P CA 0.378 63.240 63.100 -0.397 0.000 0.976 52 P CB -0.053 31.449 31.700 -0.331 0.000 1.952 53 G N 0.745 109.511 108.800 -0.056 0.000 2.336 53 G HA2 0.143 4.103 3.960 -0.000 0.000 0.286 53 G HA3 0.143 4.103 3.960 -0.000 0.000 0.286 53 G C -1.755 173.378 174.900 0.388 0.000 1.269 53 G CA -0.557 44.677 45.100 0.223 0.000 0.873 53 G HN 0.059 nan 8.290 nan 0.000 0.494 54 E N -0.251 120.166 120.200 0.363 0.000 2.191 54 E HA 0.621 4.971 4.350 -0.000 0.000 0.278 54 E C -0.769 175.936 176.600 0.175 0.000 0.972 54 E CA -0.517 56.021 56.400 0.230 0.000 0.804 54 E CB 2.209 32.006 29.700 0.161 0.000 1.110 54 E HN 0.406 nan 8.360 nan 0.000 0.394 55 V N 1.267 121.244 119.914 0.105 0.000 2.577 55 V HA 0.785 4.905 4.120 -0.000 0.000 0.303 55 V C -0.232 175.938 176.094 0.126 0.000 1.042 55 V CA -0.663 61.661 62.300 0.041 0.000 0.872 55 V CB 1.552 33.341 31.823 -0.055 0.000 0.998 55 V HN 0.819 nan 8.190 nan 0.000 0.423 56 A N 4.284 127.216 122.820 0.187 0.000 2.552 56 A HA 1.093 5.413 4.320 -0.000 0.000 0.288 56 A C -1.556 176.276 177.584 0.413 0.000 1.193 56 A CA -0.629 51.554 52.037 0.244 0.000 0.713 56 A CB 2.300 21.366 19.000 0.109 0.000 1.305 56 A HN 1.622 nan 8.150 nan 0.000 0.424 57 Y N -1.198 119.260 120.300 0.263 0.000 2.656 57 Y HA 0.722 5.272 4.550 -0.000 0.000 0.334 57 Y C -1.168 174.899 175.900 0.279 0.000 1.179 57 Y CA -0.791 57.460 58.100 0.251 0.000 1.050 57 Y CB 0.885 39.400 38.460 0.090 0.000 1.308 57 Y HN 0.889 nan 8.280 nan 0.000 0.456 58 D N -1.137 119.456 120.400 0.321 0.000 2.867 58 D HA 0.255 4.895 4.640 -0.000 0.000 0.308 58 D C -0.242 176.203 176.300 0.242 0.000 1.202 58 D CA -0.444 53.677 54.000 0.201 0.000 1.035 58 D CB 0.373 41.298 40.800 0.207 0.000 1.427 58 D HN 0.426 nan 8.370 nan 0.000 0.570 59 D N -1.131 119.358 120.400 0.148 0.000 2.263 59 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 59 D C 1.182 177.469 176.300 -0.022 0.000 0.971 59 D CA 1.374 55.419 54.000 0.075 0.000 0.867 59 D CB 0.171 40.998 40.800 0.045 0.000 0.929 59 D HN 0.304 nan 8.370 nan 0.000 0.492 60 Q N -1.637 118.127 119.800 -0.060 0.000 2.353 60 Q HA 0.182 4.522 4.340 -0.000 0.000 0.240 60 Q C -0.507 175.100 176.000 -0.655 0.000 0.868 60 Q CA 0.312 55.902 55.803 -0.356 0.000 0.944 60 Q CB 0.759 29.244 28.738 -0.423 0.000 1.104 60 Q HN 0.242 nan 8.270 nan 0.000 0.531 61 Y N -1.074 119.140 120.300 -0.144 0.000 2.553 61 Y HA 0.513 5.063 4.550 -0.000 0.000 0.347 61 Y C -0.847 174.826 175.900 -0.378 0.000 1.019 61 Y CA -1.405 56.477 58.100 -0.363 0.000 1.032 61 Y CB 1.202 39.235 38.460 -0.711 0.000 1.284 61 Y HN -0.159 nan 8.280 nan 0.000 0.466 62 L N 1.990 123.061 121.223 -0.254 0.000 2.357 62 L HA 0.408 4.748 4.340 -0.000 0.000 0.273 62 L C -1.272 175.350 176.870 -0.415 0.000 1.080 62 L CA -0.824 53.877 54.840 -0.230 0.000 0.803 62 L CB 0.371 42.267 42.059 -0.272 0.000 1.174 62 L HN 0.474 nan 8.230 nan 0.000 0.443 63 Y N 2.160 122.476 120.300 0.028 0.000 2.338 63 Y HA 0.554 5.104 4.550 -0.000 0.000 0.328 63 Y C -0.448 175.450 175.900 -0.003 0.000 0.965 63 Y CA -0.876 57.233 58.100 0.016 0.000 1.208 63 Y CB 1.579 40.046 38.460 0.012 0.000 1.132 63 Y HN 0.126 nan 8.280 nan 0.000 0.469 64 V N 3.491 123.469 119.914 0.107 0.000 2.378 64 V HA 0.231 4.351 4.120 -0.000 0.000 0.288 64 V C -0.360 175.849 176.094 0.191 0.000 1.016 64 V CA -1.126 61.191 62.300 0.029 0.000 0.840 64 V CB 1.352 33.099 31.823 -0.127 0.000 0.994 64 V HN 0.827 nan 8.190 nan 0.000 0.431 65 D N 4.405 124.957 120.400 0.254 0.000 2.701 65 D HA -0.210 4.430 4.640 -0.000 0.000 0.235 65 D C 1.385 177.819 176.300 0.223 0.000 1.155 65 D CA 1.744 55.921 54.000 0.295 0.000 0.649 65 D CB -1.015 40.048 40.800 0.438 0.000 1.050 65 D HN 1.410 nan 8.370 nan 0.000 0.425 66 G N -0.729 108.184 108.800 0.188 0.000 2.179 66 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 66 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 66 G C 0.263 175.274 174.900 0.185 0.000 0.977 66 G CA 0.673 45.866 45.100 0.155 0.000 0.641 66 G HN 0.479 nan 8.290 nan 0.000 0.533 67 K N 0.963 121.491 120.400 0.212 0.000 2.248 67 K HA 0.643 4.963 4.320 -0.000 0.000 0.281 67 K C 0.460 177.141 176.600 0.135 0.000 1.054 67 K CA 0.139 56.535 56.287 0.180 0.000 0.903 67 K CB 1.677 34.312 32.500 0.226 0.000 1.077 67 K HN 0.448 nan 8.250 nan 0.000 0.474 68 A N 4.629 127.484 122.820 0.059 0.000 2.409 68 A HA 0.371 4.691 4.320 -0.000 0.000 0.267 68 A C -0.155 177.391 177.584 -0.063 0.000 1.127 68 A CA -0.348 51.585 52.037 -0.174 0.000 0.795 68 A CB -0.168 18.618 19.000 -0.357 0.000 1.061 68 A HN 0.744 nan 8.150 nan 0.000 0.502 69 I N 3.286 123.819 120.570 -0.062 0.000 2.439 69 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 69 I C 0.201 176.341 176.117 0.038 0.000 1.021 69 I CA -0.907 60.396 61.300 0.005 0.000 1.091 69 I CB 1.430 39.370 38.000 -0.100 0.000 1.242 69 I HN 0.580 nan 8.210 nan 0.000 0.439 70 R N 4.015 124.553 120.500 0.063 0.000 2.585 70 R HA 0.434 4.774 4.340 -0.000 0.000 0.275 70 R C -0.415 175.735 176.300 -0.250 0.000 1.018 70 R CA 0.051 56.025 56.100 -0.210 0.000 1.072 70 R CB 0.752 30.945 30.300 -0.178 0.000 0.953 70 R HN 0.772 nan 8.270 nan 0.000 0.419 71 A N 2.424 125.048 122.820 -0.327 0.000 2.381 71 A HA 0.567 4.887 4.320 -0.000 0.000 0.299 71 A C -0.357 177.075 177.584 -0.253 0.000 1.049 71 A CA -0.554 51.310 52.037 -0.289 0.000 0.715 71 A CB 1.440 20.261 19.000 -0.299 0.000 1.222 71 A HN 0.740 nan 8.150 nan 0.000 0.428 72 T N -1.526 112.895 114.554 -0.223 0.000 2.865 72 T HA 0.819 5.169 4.350 -0.000 0.000 0.294 72 T C -0.317 174.300 174.700 -0.138 0.000 1.119 72 T CA -0.169 61.818 62.100 -0.188 0.000 1.007 72 T CB 1.963 70.699 68.868 -0.220 0.000 1.225 72 T HN 1.872 nan 8.240 nan 0.000 0.515 73 A N 1.236 123.992 122.820 -0.108 0.000 3.159 73 A HA 0.631 4.951 4.320 -0.000 0.000 0.330 73 A C -0.579 176.972 177.584 -0.055 0.000 1.032 73 A CA -0.580 51.418 52.037 -0.064 0.000 0.841 73 A CB 0.102 19.073 19.000 -0.047 0.000 1.093 73 A HN 0.758 nan 8.150 nan 0.000 0.478 74 V N 1.770 121.645 119.914 -0.065 0.000 2.328 74 V HA 0.460 4.580 4.120 -0.000 0.000 0.278 74 V C 1.401 177.491 176.094 -0.005 0.000 1.021 74 V CA 0.253 62.516 62.300 -0.061 0.000 0.838 74 V CB 0.660 32.408 31.823 -0.125 0.000 0.999 74 V HN 0.808 nan 8.190 nan 0.000 0.447 75 K N 2.932 123.343 120.400 0.019 0.000 2.148 75 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 75 K C 0.793 177.459 176.600 0.110 0.000 1.050 75 K CA 1.540 57.874 56.287 0.078 0.000 0.942 75 K CB -0.069 32.468 32.500 0.061 0.000 0.724 75 K HN 0.709 nan 8.250 nan 0.000 0.446 76 D N -0.442 119.972 120.400 0.024 0.000 2.359 76 D HA 0.227 4.867 4.640 -0.000 0.000 0.230 76 D C -1.964 174.264 176.300 -0.120 0.000 1.118 76 D CA -2.707 51.274 54.000 -0.031 0.000 0.844 76 D CB 1.848 42.626 40.800 -0.037 0.000 1.059 76 D HN -0.050 nan 8.370 nan 0.000 0.493 77 P HA -0.165 nan 4.420 nan 0.000 0.218 77 P C 1.178 178.362 177.300 -0.193 0.000 1.148 77 P CA 1.548 64.465 63.100 -0.304 0.000 0.822 77 P CB 0.077 31.278 31.700 -0.833 0.000 0.784 78 K N 0.709 120.994 120.400 -0.191 0.000 2.211 78 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 78 K C 1.753 178.308 176.600 -0.075 0.000 1.047 78 K CA 1.600 57.825 56.287 -0.103 0.000 0.935 78 K CB -1.435 31.010 32.500 -0.092 0.000 0.728 78 K HN 0.416 nan 8.250 nan 0.000 0.452 79 E N -0.659 119.480 120.200 -0.102 0.000 2.474 79 E HA 0.213 4.562 4.350 -0.000 0.000 0.195 79 E C -0.294 176.199 176.600 -0.178 0.000 1.039 79 E CA -0.435 55.900 56.400 -0.109 0.000 0.881 79 E CB 0.102 29.747 29.700 -0.092 0.000 0.970 79 E HN 0.578 nan 8.360 nan 0.000 0.486 80 I N 3.942 124.354 120.570 -0.264 0.000 2.471 80 I HA 0.042 4.212 4.170 -0.000 0.000 0.286 80 I C -1.847 173.935 176.117 -0.558 0.000 1.079 80 I CA -1.776 59.203 61.300 -0.535 0.000 1.398 80 I CB 0.507 37.950 38.000 -0.928 0.000 1.403 80 I HN -0.200 nan 8.210 nan 0.000 0.530 81 P HA 0.013 nan 4.420 nan 0.000 0.226 81 P C 0.324 177.526 177.300 -0.163 0.000 1.783 81 P CA -0.043 62.916 63.100 -0.236 0.000 0.980 81 P CB -0.267 31.328 31.700 -0.174 0.000 1.967 82 W N 1.621 122.921 121.300 0.001 0.000 2.355 82 W HA -0.142 4.518 4.660 0.000 0.000 0.309 82 W C 2.517 179.036 176.519 -0.001 0.000 1.206 82 W CA 0.767 58.111 57.345 -0.001 0.000 1.284 82 W CB -1.000 28.465 29.460 0.009 0.000 1.145 82 W HN 0.180 nan 8.180 nan 0.000 0.502 83 A N 1.037 123.994 122.820 0.228 0.000 1.883 83 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 83 A C 1.863 179.501 177.584 0.089 0.000 1.186 83 A CA 2.896 55.011 52.037 0.131 0.000 0.624 83 A CB -1.443 17.611 19.000 0.090 0.000 0.822 83 A HN 0.355 nan 8.150 nan 0.000 0.444 84 E N -0.616 119.621 120.200 0.061 0.000 2.153 84 E HA 0.095 4.445 4.350 -0.000 0.000 0.194 84 E C 2.014 178.646 176.600 0.053 0.000 0.988 84 E CA 1.730 58.152 56.400 0.038 0.000 0.811 84 E CB -0.925 28.777 29.700 0.005 0.000 0.746 84 E HN 1.075 nan 8.360 nan 0.000 0.466 85 A N -1.019 121.846 122.820 0.074 0.000 2.251 85 A HA 0.482 4.802 4.320 -0.000 0.000 0.209 85 A C 2.223 179.870 177.584 0.106 0.000 1.187 85 A CA 1.187 53.280 52.037 0.092 0.000 0.823 85 A CB -0.409 18.655 19.000 0.106 0.000 0.846 85 A HN 1.557 nan 8.150 nan 0.000 0.486 86 G N -1.182 107.680 108.800 0.102 0.000 2.147 86 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 86 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 86 G C 0.088 175.038 174.900 0.084 0.000 1.005 86 G CA 0.171 45.321 45.100 0.083 0.000 0.713 86 G HN 0.738 nan 8.290 nan 0.000 0.515 87 V N 0.399 120.388 119.914 0.126 0.000 2.461 87 V HA 0.585 4.705 4.120 -0.000 0.000 0.275 87 V C 1.538 177.633 176.094 0.002 0.000 1.047 87 V CA 0.960 63.307 62.300 0.078 0.000 0.955 87 V CB 1.325 33.251 31.823 0.172 0.000 0.988 87 V HN 0.536 nan 8.190 nan 0.000 0.471 88 G N 3.917 112.688 108.800 -0.049 0.000 2.784 88 G HA2 0.218 4.178 3.960 -0.000 0.000 0.208 88 G HA3 0.218 4.178 3.960 -0.000 0.000 0.208 88 G C 0.167 174.986 174.900 -0.135 0.000 1.120 88 G CA 0.195 45.253 45.100 -0.071 0.000 0.774 88 G HN 0.504 nan 8.290 nan 0.000 0.528 89 V N 1.578 121.387 119.914 -0.174 0.000 2.407 89 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 89 V C -0.676 175.210 176.094 -0.347 0.000 1.018 89 V CA -0.744 61.435 62.300 -0.201 0.000 0.842 89 V CB 1.879 33.629 31.823 -0.122 0.000 0.996 89 V HN -0.066 nan 8.190 nan 0.000 0.426 90 V N 6.384 126.018 119.914 -0.467 0.000 2.398 90 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 90 V C -0.023 175.844 176.094 -0.378 0.000 1.026 90 V CA -0.476 61.415 62.300 -0.681 0.000 0.868 90 V CB 1.866 32.981 31.823 -1.179 0.000 0.982 90 V HN 0.693 nan 8.190 nan 0.000 0.443 91 I N 4.043 124.457 120.570 -0.259 0.000 2.312 91 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 91 I C 0.219 176.308 176.117 -0.047 0.000 1.031 91 I CA -0.137 61.101 61.300 -0.102 0.000 1.293 91 I CB 1.035 39.019 38.000 -0.026 0.000 1.403 91 I HN 0.571 nan 8.210 nan 0.000 0.484 92 E N 5.492 125.700 120.200 0.013 0.000 2.042 92 E HA 0.206 4.556 4.350 -0.000 0.000 0.260 92 E C -0.076 176.628 176.600 0.172 0.000 0.975 92 E CA -0.410 56.075 56.400 0.141 0.000 0.799 92 E CB 0.480 30.309 29.700 0.216 0.000 1.131 92 E HN 0.521 nan 8.360 nan 0.000 0.423 93 S N 1.203 117.012 115.700 0.181 0.000 2.741 93 S HA 0.033 4.503 4.470 -0.000 0.000 0.247 93 S C 1.132 175.821 174.600 0.148 0.000 1.050 93 S CA 0.061 58.356 58.200 0.158 0.000 1.025 93 S CB -0.077 63.213 63.200 0.150 0.000 0.897 93 S HN 0.429 nan 8.310 nan 0.000 0.508 94 T N -1.982 112.670 114.554 0.164 0.000 3.014 94 T HA 0.370 4.720 4.350 -0.000 0.000 0.263 94 T C 1.888 176.589 174.700 0.003 0.000 1.078 94 T CA 1.140 63.296 62.100 0.093 0.000 1.135 94 T CB -0.637 68.282 68.868 0.085 0.000 0.895 94 T HN 1.279 nan 8.240 nan 0.000 0.480 95 G N 0.561 109.364 108.800 0.005 0.000 2.199 95 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 95 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 95 G C 0.933 175.762 174.900 -0.118 0.000 0.982 95 G CA 0.593 45.673 45.100 -0.033 0.000 0.632 95 G HN 1.515 nan 8.290 nan 0.000 0.529 96 V N -3.340 116.403 119.914 -0.286 0.000 3.528 96 V HA 0.695 4.815 4.120 -0.000 0.000 0.294 96 V C 0.831 176.578 176.094 -0.578 0.000 1.404 96 V CA 0.448 62.453 62.300 -0.491 0.000 1.065 96 V CB -0.306 31.115 31.823 -0.669 0.000 0.904 96 V HN 0.354 nan 8.190 nan 0.000 0.435 97 F N 1.804 121.792 119.950 0.063 0.000 2.761 97 F HA 0.417 4.944 4.527 -0.000 0.000 0.367 97 F C 1.648 177.488 175.800 0.068 0.000 1.386 97 F CA -0.128 57.909 58.000 0.061 0.000 1.177 97 F CB 0.125 39.172 39.000 0.079 0.000 1.092 97 F HN 0.160 nan 8.300 nan 0.000 0.517 98 T N -4.483 110.164 114.554 0.155 0.000 3.081 98 T HA 0.045 4.395 4.350 -0.000 0.000 0.255 98 T C 0.372 175.134 174.700 0.104 0.000 1.113 98 T CA 0.086 62.257 62.100 0.117 0.000 1.082 98 T CB -0.137 68.772 68.868 0.068 0.000 0.939 98 T HN -0.080 nan 8.240 nan 0.000 0.506 99 D N 1.731 122.197 120.400 0.110 0.000 2.348 99 D HA 0.492 5.132 4.640 -0.000 0.000 0.253 99 D C 1.267 177.627 176.300 0.099 0.000 1.161 99 D CA 0.050 54.104 54.000 0.090 0.000 0.876 99 D CB 1.528 42.378 40.800 0.083 0.000 1.160 99 D HN 0.269 nan 8.370 nan 0.000 0.459 100 A N 2.874 125.741 122.820 0.078 0.000 1.978 100 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 100 A C 1.944 179.565 177.584 0.062 0.000 1.170 100 A CA 2.258 54.340 52.037 0.075 0.000 0.636 100 A CB -0.843 18.195 19.000 0.064 0.000 0.810 100 A HN 0.700 nan 8.150 nan 0.000 0.448 101 D N -0.085 120.347 120.400 0.054 0.000 2.218 101 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 101 D C 2.048 178.364 176.300 0.026 0.000 0.976 101 D CA 1.671 55.694 54.000 0.038 0.000 0.853 101 D CB -0.415 40.407 40.800 0.037 0.000 0.939 101 D HN 0.674 nan 8.370 nan 0.000 0.481 102 K N -0.533 119.897 120.400 0.050 0.000 2.128 102 K HA 0.316 4.636 4.320 -0.000 0.000 0.202 102 K C 2.770 179.319 176.600 -0.084 0.000 1.050 102 K CA 0.666 56.967 56.287 0.023 0.000 0.966 102 K CB 0.148 32.768 32.500 0.200 0.000 0.759 102 K HN 0.279 nan 8.250 nan 0.000 0.454 103 A N 2.145 124.982 122.820 0.030 0.000 2.019 103 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 103 A C 2.268 179.855 177.584 0.005 0.000 1.164 103 A CA 2.152 54.215 52.037 0.043 0.000 0.644 103 A CB -0.714 18.385 19.000 0.165 0.000 0.805 103 A HN 0.334 nan 8.150 nan 0.000 0.449 104 K N -0.456 119.946 120.400 0.003 0.000 2.442 104 K HA 0.304 4.624 4.320 -0.000 0.000 0.198 104 K C 2.102 178.683 176.600 -0.032 0.000 1.042 104 K CA 1.548 57.845 56.287 0.016 0.000 0.958 104 K CB -1.298 31.218 32.500 0.027 0.000 0.766 104 K HN 0.893 nan 8.250 nan 0.000 0.474 105 A N 0.908 123.644 122.820 -0.140 0.000 1.978 105 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 105 A C 2.111 179.630 177.584 -0.109 0.000 1.170 105 A CA 1.545 53.474 52.037 -0.181 0.000 0.636 105 A CB -0.719 18.084 19.000 -0.327 0.000 0.810 105 A HN 0.747 nan 8.150 nan 0.000 0.448 106 H N -0.047 119.051 119.070 0.047 0.000 2.421 106 H HA -0.045 4.511 4.556 -0.000 0.000 0.298 106 H C 1.943 177.335 175.328 0.107 0.000 1.087 106 H CA 1.517 57.657 56.048 0.154 0.000 1.330 106 H CB -0.333 29.437 29.762 0.013 0.000 1.388 106 H HN 0.492 nan 8.280 nan 0.000 0.526 107 L N 0.428 121.735 121.223 0.141 0.000 2.201 107 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 107 L C 2.235 179.152 176.870 0.078 0.000 1.105 107 L CA 0.995 55.882 54.840 0.079 0.000 0.775 107 L CB -0.366 41.715 42.059 0.037 0.000 0.913 107 L HN 0.235 nan 8.230 nan 0.000 0.440 108 E N 0.497 120.739 120.200 0.070 0.000 2.153 108 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 108 E C 2.132 178.780 176.600 0.080 0.000 0.988 108 E CA 1.019 57.449 56.400 0.050 0.000 0.811 108 E CB -0.208 29.501 29.700 0.016 0.000 0.746 108 E HN 0.549 nan 8.360 nan 0.000 0.466 109 G N -0.444 108.451 108.800 0.158 0.000 2.920 109 G HA2 0.136 4.096 3.960 -0.000 0.000 0.208 109 G HA3 0.136 4.096 3.960 -0.000 0.000 0.208 109 G C 0.990 176.026 174.900 0.227 0.000 1.159 109 G CA 0.359 45.575 45.100 0.193 0.000 0.784 109 G HN 0.409 nan 8.290 nan 0.000 0.535 110 G N -1.526 107.381 108.800 0.179 0.000 2.192 110 G HA2 0.168 4.128 3.960 -0.000 0.000 0.193 110 G HA3 0.168 4.128 3.960 -0.000 0.000 0.193 110 G C 0.553 175.508 174.900 0.091 0.000 0.999 110 G CA 0.124 45.297 45.100 0.122 0.000 0.659 110 G HN 1.215 nan 8.290 nan 0.000 0.503 111 A N -0.069 122.799 122.820 0.080 0.000 2.466 111 A HA 0.693 5.013 4.320 -0.000 0.000 0.238 111 A C 1.341 178.899 177.584 -0.045 0.000 1.074 111 A CA 1.861 53.856 52.037 -0.070 0.000 0.774 111 A CB 0.510 19.353 19.000 -0.262 0.000 1.015 111 A HN 1.629 nan 8.150 nan 0.000 0.498 112 K N 0.740 121.101 120.400 -0.065 0.000 2.365 112 K HA 0.238 4.558 4.320 -0.000 0.000 0.195 112 K C 0.510 177.096 176.600 -0.023 0.000 1.079 112 K CA 0.890 57.142 56.287 -0.059 0.000 0.979 112 K CB 0.221 32.693 32.500 -0.046 0.000 0.929 112 K HN 0.632 nan 8.250 nan 0.000 0.523 113 K N 0.246 120.632 120.400 -0.023 0.000 2.468 113 K HA 0.594 4.914 4.320 -0.000 0.000 0.252 113 K C -1.618 174.951 176.600 -0.050 0.000 0.932 113 K CA -0.852 55.453 56.287 0.029 0.000 0.794 113 K CB 2.121 34.649 32.500 0.046 0.000 1.241 113 K HN -0.002 nan 8.250 nan 0.000 0.428 114 V N 3.692 123.607 119.914 0.001 0.000 2.487 114 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 114 V C -0.135 175.954 176.094 -0.008 0.000 1.028 114 V CA -0.844 61.435 62.300 -0.035 0.000 0.860 114 V CB 1.763 33.619 31.823 0.055 0.000 0.991 114 V HN 0.610 nan 8.190 nan 0.000 0.427 115 I N 5.714 126.256 120.570 -0.046 0.000 2.330 115 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 115 I C -0.242 175.887 176.117 0.019 0.000 1.025 115 I CA -0.209 61.076 61.300 -0.026 0.000 1.197 115 I CB 1.188 39.147 38.000 -0.069 0.000 1.358 115 I HN 0.458 nan 8.210 nan 0.000 0.467 116 I N 5.661 126.266 120.570 0.058 0.000 2.396 116 I HA 0.059 4.229 4.170 -0.000 0.000 0.289 116 I C 1.109 177.298 176.117 0.119 0.000 1.056 116 I CA -0.105 61.255 61.300 0.100 0.000 1.365 116 I CB 1.055 39.120 38.000 0.108 0.000 1.407 116 I HN 0.588 nan 8.210 nan 0.000 0.509 117 T N 3.231 117.877 114.554 0.154 0.000 3.607 117 T HA 0.672 5.022 4.350 -0.000 0.000 0.225 117 T C -0.024 174.818 174.700 0.236 0.000 0.904 117 T CA -0.442 61.817 62.100 0.265 0.000 0.962 117 T CB -0.352 68.688 68.868 0.286 0.000 1.221 117 T HN 0.746 nan 8.240 nan 0.000 0.641 118 A N 1.198 124.122 122.820 0.173 0.000 2.549 118 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 118 A C -3.232 174.396 177.584 0.073 0.000 1.034 118 A CA -1.614 50.468 52.037 0.074 0.000 0.655 118 A CB 0.220 19.248 19.000 0.047 0.000 1.299 118 A HN 0.236 nan 8.150 nan 0.000 0.427 119 P HA 0.392 nan 4.420 nan 0.000 0.265 119 P C -0.213 177.111 177.300 0.040 0.000 1.187 119 P CA 0.770 63.892 63.100 0.035 0.000 0.766 119 P CB 0.786 32.495 31.700 0.015 0.000 0.820 120 A N 1.595 124.439 122.820 0.041 0.000 2.435 120 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 120 A C -0.570 177.035 177.584 0.036 0.000 1.147 120 A CA -0.565 51.499 52.037 0.046 0.000 0.775 120 A CB 1.164 20.196 19.000 0.055 0.000 1.340 120 A HN 0.425 nan 8.150 nan 0.000 0.427 121 K N -0.491 119.933 120.400 0.040 0.000 2.345 121 K HA 0.626 4.946 4.320 -0.000 0.000 0.255 121 K C 0.802 177.425 176.600 0.037 0.000 0.934 121 K CA -0.079 56.228 56.287 0.033 0.000 0.801 121 K CB 0.874 33.393 32.500 0.031 0.000 1.137 121 K HN 2.702 nan 8.250 nan 0.000 0.424 122 G N 1.001 109.820 108.800 0.031 0.000 2.159 122 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 122 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 122 G C 0.326 175.247 174.900 0.035 0.000 0.977 122 G CA 0.420 45.540 45.100 0.033 0.000 0.652 122 G HN 1.297 nan 8.290 nan 0.000 0.531 123 E N 0.844 121.062 120.200 0.031 0.000 2.408 123 E HA 0.160 4.510 4.350 -0.000 0.000 0.259 123 E C 0.447 177.051 176.600 0.007 0.000 1.110 123 E CA 0.353 56.769 56.400 0.028 0.000 0.929 123 E CB 0.547 30.260 29.700 0.022 0.000 0.971 123 E HN 0.164 nan 8.360 nan 0.000 0.438 124 D N 1.096 121.497 120.400 0.003 0.000 2.149 124 D HA 0.134 4.774 4.640 -0.000 0.000 0.201 124 D C 0.630 176.816 176.300 -0.189 0.000 0.972 124 D CA 0.952 54.938 54.000 -0.022 0.000 0.835 124 D CB 0.265 41.092 40.800 0.045 0.000 0.966 124 D HN 0.455 nan 8.370 nan 0.000 0.476 125 I N -0.906 119.534 120.570 -0.217 0.000 2.828 125 I HA 0.101 4.271 4.170 -0.000 0.000 0.295 125 I C -1.465 174.586 176.117 -0.111 0.000 1.459 125 I CA -0.305 60.833 61.300 -0.269 0.000 1.015 125 I CB 2.410 40.042 38.000 -0.613 0.000 1.345 125 I HN -0.346 nan 8.210 nan 0.000 0.449 126 T N 6.953 121.467 114.554 -0.067 0.000 2.779 126 T HA 0.628 4.978 4.350 -0.000 0.000 0.280 126 T C -0.496 174.200 174.700 -0.007 0.000 0.987 126 T CA -0.208 61.882 62.100 -0.018 0.000 0.966 126 T CB 0.806 69.677 68.868 0.004 0.000 0.933 126 T HN 0.253 nan 8.240 nan 0.000 0.442 127 I N 2.886 123.458 120.570 0.004 0.000 2.433 127 I HA 0.486 4.656 4.170 -0.000 0.000 0.292 127 I C -0.610 175.521 176.117 0.024 0.000 1.001 127 I CA -1.089 60.223 61.300 0.019 0.000 1.119 127 I CB 2.089 40.094 38.000 0.007 0.000 1.289 127 I HN 0.241 nan 8.210 nan 0.000 0.438 128 V N 6.596 126.535 119.914 0.042 0.000 2.350 128 V HA 0.320 4.440 4.120 -0.000 0.000 0.285 128 V C 0.347 176.467 176.094 0.043 0.000 1.014 128 V CA -0.762 61.559 62.300 0.036 0.000 0.831 128 V CB 1.435 33.288 31.823 0.048 0.000 1.000 128 V HN 0.608 nan 8.190 nan 0.000 0.433 129 M N 3.384 122.969 119.600 -0.024 0.000 2.251 129 M HA 0.205 4.685 4.480 -0.000 0.000 0.343 129 M C 1.494 177.752 176.300 -0.070 0.000 1.245 129 M CA 1.387 56.618 55.300 -0.114 0.000 1.061 129 M CB -0.521 31.950 32.600 -0.215 0.000 1.723 129 M HN 1.037 nan 8.290 nan 0.000 0.449 130 G N 2.498 111.258 108.800 -0.066 0.000 2.225 130 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 130 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 130 G C 0.545 175.551 174.900 0.177 0.000 0.988 130 G CA 0.347 45.494 45.100 0.078 0.000 0.625 130 G HN 0.543 nan 8.290 nan 0.000 0.527 131 V N 0.653 120.675 119.914 0.181 0.000 2.854 131 V HA 0.229 4.349 4.120 -0.000 0.000 0.236 131 V C 1.461 177.612 176.094 0.094 0.000 1.157 131 V CA 1.697 64.062 62.300 0.109 0.000 1.187 131 V CB 0.330 32.195 31.823 0.070 0.000 0.949 131 V HN 0.696 nan 8.190 nan 0.000 0.488 132 N N 0.058 118.827 118.700 0.114 0.000 2.307 132 N HA -0.032 4.708 4.740 -0.000 0.000 0.248 132 N C 1.263 176.808 175.510 0.057 0.000 1.322 132 N CA 0.073 53.153 53.050 0.051 0.000 0.861 132 N CB -0.622 37.890 38.487 0.041 0.000 1.303 132 N HN 0.663 nan 8.380 nan 0.000 0.498 133 H N 0.190 119.277 119.070 0.029 0.000 2.489 133 H HA 0.069 4.625 4.556 -0.000 0.000 0.293 133 H C 0.522 175.903 175.328 0.087 0.000 1.066 133 H CA 0.913 56.985 56.048 0.041 0.000 1.305 133 H CB -0.054 29.709 29.762 0.002 0.000 1.386 133 H HN 0.338 nan 8.280 nan 0.000 0.551 134 E N 0.811 120.769 120.200 -0.403 0.000 2.338 134 E HA 0.029 4.379 4.350 -0.000 0.000 0.197 134 E C 2.175 178.751 176.600 -0.038 0.000 1.007 134 E CA 0.605 56.872 56.400 -0.222 0.000 0.849 134 E CB 0.076 29.621 29.700 -0.258 0.000 0.774 134 E HN 0.633 nan 8.360 nan 0.000 0.506 135 A N 0.684 123.513 122.820 0.015 0.000 2.167 135 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 135 A C 0.711 178.406 177.584 0.185 0.000 1.151 135 A CA -0.030 52.053 52.037 0.076 0.000 0.735 135 A CB -0.449 18.593 19.000 0.068 0.000 0.802 135 A HN 0.362 nan 8.150 nan 0.000 0.467 136 Y N 1.252 121.609 120.300 0.094 0.000 2.632 136 Y HA 0.204 4.754 4.550 -0.000 0.000 0.329 136 Y C -0.352 175.616 175.900 0.113 0.000 1.174 136 Y CA -0.170 58.043 58.100 0.188 0.000 1.469 136 Y CB 0.317 38.845 38.460 0.113 0.000 1.242 136 Y HN 0.220 nan 8.280 nan 0.000 0.540 137 D N 9.363 129.403 120.400 -0.600 0.000 2.462 137 D HA 0.241 4.881 4.640 -0.000 0.000 0.245 137 D C -2.040 173.653 176.300 -1.012 0.000 1.122 137 D CA -2.622 50.923 54.000 -0.758 0.000 0.864 137 D CB 1.742 42.106 40.800 -0.726 0.000 1.098 137 D HN 0.320 nan 8.370 nan 0.000 0.541 138 P HA -0.131 nan 4.420 nan 0.000 0.222 138 P C 1.109 178.295 177.300 -0.191 0.000 1.147 138 P CA 0.716 63.523 63.100 -0.489 0.000 0.790 138 P CB 0.211 31.825 31.700 -0.144 0.000 0.780 139 S N -1.407 114.159 115.700 -0.224 0.000 2.461 139 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 139 S C 1.934 176.461 174.600 -0.122 0.000 1.005 139 S CA 0.299 58.447 58.200 -0.087 0.000 0.942 139 S CB -0.481 62.656 63.200 -0.104 0.000 0.776 139 S HN 0.015 nan 8.310 nan 0.000 0.514 140 R N -0.757 119.487 120.500 -0.426 0.000 2.435 140 R HA 0.347 4.687 4.340 -0.000 0.000 0.221 140 R C -0.291 175.604 176.300 -0.676 0.000 0.885 140 R CA 0.022 55.823 56.100 -0.499 0.000 1.018 140 R CB -0.443 29.590 30.300 -0.445 0.000 1.259 140 R HN 0.758 nan 8.270 nan 0.000 0.597 141 H N 0.752 119.444 119.070 -0.630 0.000 2.661 141 H HA 0.401 4.957 4.556 -0.000 0.000 0.290 141 H C 0.201 175.383 175.328 -0.244 0.000 1.082 141 H CA -0.552 55.284 56.048 -0.353 0.000 1.234 141 H CB 0.658 30.365 29.762 -0.092 0.000 1.387 141 H HN 0.219 nan 8.280 nan 0.000 0.476 142 H N 2.015 121.213 119.070 0.212 0.000 2.800 142 H HA 0.143 4.699 4.556 -0.000 0.000 0.257 142 H C 0.296 175.691 175.328 0.111 0.000 0.967 142 H CA 0.198 56.333 56.048 0.146 0.000 1.192 142 H CB 1.357 31.172 29.762 0.087 0.000 1.441 142 H HN 0.419 nan 8.280 nan 0.000 0.461 143 I N 2.781 123.463 120.570 0.187 0.000 2.328 143 I HA 0.284 4.453 4.170 -0.000 0.000 0.287 143 I C -0.153 176.012 176.117 0.081 0.000 1.012 143 I CA -0.426 60.947 61.300 0.121 0.000 1.195 143 I CB 0.766 38.831 38.000 0.108 0.000 1.350 143 I HN -0.021 nan 8.210 nan 0.000 0.464 144 I N 4.225 124.833 120.570 0.063 0.000 2.465 144 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 144 I C 0.297 176.427 176.117 0.021 0.000 1.014 144 I CA -0.465 60.852 61.300 0.028 0.000 1.093 144 I CB 2.247 40.253 38.000 0.009 0.000 1.267 144 I HN 0.483 nan 8.210 nan 0.000 0.431 145 S N 3.328 119.038 115.700 0.016 0.000 2.489 145 S HA 0.299 4.769 4.470 -0.000 0.000 0.291 145 S C 0.328 174.947 174.600 0.031 0.000 1.151 145 S CA -0.479 57.744 58.200 0.038 0.000 1.082 145 S CB 0.848 64.074 63.200 0.044 0.000 1.019 145 S HN 0.638 nan 8.310 nan 0.000 0.492 146 N N 3.105 121.842 118.700 0.061 0.000 2.313 146 N HA 0.396 5.136 4.740 -0.000 0.000 0.207 146 N C 0.418 176.029 175.510 0.169 0.000 1.141 146 N CA 0.728 53.810 53.050 0.054 0.000 0.830 146 N CB -0.232 38.232 38.487 -0.038 0.000 1.008 146 N HN 0.980 nan 8.380 nan 0.000 0.481 147 A N -0.869 122.040 122.820 0.149 0.000 6.366 147 A HA -0.167 4.153 4.320 -0.000 0.000 0.248 147 A C 0.506 178.196 177.584 0.177 0.000 2.181 147 A CA 0.565 52.684 52.037 0.137 0.000 0.702 147 A CB -2.028 17.037 19.000 0.108 0.000 1.003 147 A HN 0.736 nan 8.150 nan 0.000 0.367 151 T N 3.034 117.558 114.554 -0.049 0.000 2.746 151 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 151 T C 1.814 176.510 174.700 -0.007 0.000 1.039 151 T CA 1.258 63.352 62.100 -0.010 0.000 1.142 151 T CB -0.341 68.541 68.868 0.024 0.000 0.866 151 T HN 0.333 nan 8.240 nan 0.000 0.444 152 N N 1.194 119.896 118.700 0.004 0.000 2.289 152 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 152 N C 2.208 177.677 175.510 -0.069 0.000 1.016 152 N CA 1.489 54.548 53.050 0.015 0.000 0.872 152 N CB -0.161 38.392 38.487 0.110 0.000 0.973 152 N HN 0.526 nan 8.380 nan 0.000 0.433 153 S N 0.536 116.083 115.700 -0.255 0.000 2.406 153 S HA 0.038 4.508 4.470 -0.000 0.000 0.228 153 S C 2.066 176.589 174.600 -0.128 0.000 1.020 153 S CA 0.362 58.361 58.200 -0.334 0.000 0.965 153 S CB -0.303 62.305 63.200 -0.987 0.000 0.798 153 S HN 0.184 nan 8.310 nan 0.000 0.488 154 L N 1.056 122.238 121.223 -0.070 0.000 2.102 154 L HA 0.241 4.581 4.340 -0.000 0.000 0.202 154 L C 3.226 180.139 176.870 0.072 0.000 1.076 154 L CA 0.864 55.739 54.840 0.057 0.000 0.761 154 L CB -0.862 41.303 42.059 0.177 0.000 0.921 154 L HN 0.418 nan 8.230 nan 0.000 0.444 155 A N 0.745 123.604 122.820 0.065 0.000 1.908 155 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 155 A C -0.094 177.511 177.584 0.035 0.000 1.181 155 A CA 1.727 53.800 52.037 0.060 0.000 0.627 155 A CB -1.763 17.273 19.000 0.060 0.000 0.818 155 A HN 0.262 nan 8.150 nan 0.000 0.445 156 P HA -0.102 nan 4.420 nan 0.000 0.215 156 P C 1.637 178.955 177.300 0.030 0.000 1.153 156 P CA 1.302 64.423 63.100 0.035 0.000 0.853 156 P CB -0.122 31.605 31.700 0.046 0.000 0.788 157 V N -0.817 119.116 119.914 0.032 0.000 2.295 157 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 157 V C 2.355 178.450 176.094 0.001 0.000 1.049 157 V CA 1.738 64.057 62.300 0.031 0.000 1.024 157 V CB -1.103 30.742 31.823 0.037 0.000 0.648 157 V HN 0.084 nan 8.190 nan 0.000 0.447 158 M N -0.181 119.400 119.600 -0.031 0.000 2.229 158 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 158 M C 2.134 178.397 176.300 -0.062 0.000 1.063 158 M CA 1.598 56.840 55.300 -0.096 0.000 1.114 158 M CB -1.254 31.236 32.600 -0.184 0.000 1.387 158 M HN 0.374 nan 8.290 nan 0.000 0.420 159 K N 0.539 120.921 120.400 -0.030 0.000 2.032 159 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 159 K C 1.848 178.426 176.600 -0.036 0.000 1.048 159 K CA 1.438 57.710 56.287 -0.025 0.000 0.927 159 K CB 0.065 32.563 32.500 -0.004 0.000 0.712 159 K HN 0.129 nan 8.250 nan 0.000 0.441 160 V N 1.798 121.696 119.914 -0.026 0.000 2.307 160 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 160 V C 2.358 178.413 176.094 -0.066 0.000 1.045 160 V CA 1.592 63.864 62.300 -0.046 0.000 1.024 160 V CB -0.368 31.449 31.823 -0.010 0.000 0.651 160 V HN 0.331 nan 8.190 nan 0.000 0.449 161 L N -0.048 121.183 121.223 0.013 0.000 2.046 161 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 161 L C 2.662 179.557 176.870 0.042 0.000 1.077 161 L CA 1.853 56.764 54.840 0.118 0.000 0.747 161 L CB -0.578 41.548 42.059 0.111 0.000 0.896 161 L HN 0.395 nan 8.230 nan 0.000 0.432 162 E N 0.825 121.010 120.200 -0.025 0.000 2.072 162 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 162 E C 1.955 178.513 176.600 -0.070 0.000 0.985 162 E CA 1.543 57.921 56.400 -0.037 0.000 0.801 162 E CB 0.010 29.681 29.700 -0.049 0.000 0.750 162 E HN 0.424 nan 8.360 nan 0.000 0.452 163 E N -0.564 119.573 120.200 -0.105 0.000 2.152 163 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 163 E C 1.865 178.336 176.600 -0.215 0.000 0.983 163 E CA 0.835 57.159 56.400 -0.127 0.000 0.818 163 E CB -0.050 29.587 29.700 -0.106 0.000 0.758 163 E HN 0.377 nan 8.360 nan 0.000 0.467 164 A N -0.151 122.435 122.820 -0.390 0.000 1.943 164 A HA 0.036 4.356 4.320 -0.000 0.000 0.213 164 A C 1.466 178.587 177.584 -0.772 0.000 1.181 164 A CA 0.746 52.338 52.037 -0.742 0.000 0.653 164 A CB -0.056 18.174 19.000 -1.283 0.000 0.833 164 A HN 0.211 nan 8.150 nan 0.000 0.451 165 F N -1.533 118.402 119.950 -0.025 0.000 2.784 165 F HA 0.457 4.984 4.527 -0.000 0.000 0.316 165 F C 1.157 176.940 175.800 -0.028 0.000 1.026 165 F CA 0.288 58.274 58.000 -0.024 0.000 1.188 165 F CB 0.361 39.346 39.000 -0.025 0.000 0.999 165 F HN 0.364 nan 8.300 nan 0.000 0.605 166 G N 1.708 110.571 108.800 0.105 0.000 2.879 166 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.686 166 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.686 166 G C -1.302 173.630 174.900 0.053 0.000 1.115 166 G CA -0.937 44.194 45.100 0.052 0.000 0.770 166 G HN 0.088 nan 8.290 nan 0.000 0.601 167 V N 3.272 123.189 119.914 0.005 0.000 2.378 167 V HA 0.363 4.483 4.120 -0.000 0.000 0.288 167 V C 1.182 177.259 176.094 -0.028 0.000 1.016 167 V CA -0.128 62.156 62.300 -0.025 0.000 0.840 167 V CB 1.425 33.198 31.823 -0.083 0.000 0.994 167 V HN 0.941 nan 8.190 nan 0.000 0.431 168 E N 3.705 123.894 120.200 -0.020 0.000 2.072 168 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 168 E C 0.328 176.920 176.600 -0.014 0.000 0.982 168 E CA 0.831 57.223 56.400 -0.012 0.000 0.803 168 E CB 0.296 29.992 29.700 -0.006 0.000 0.755 168 E HN 0.787 nan 8.360 nan 0.000 0.453 169 K N -1.530 118.856 120.400 -0.023 0.000 2.711 169 K HA 0.705 5.025 4.320 -0.000 0.000 0.294 169 K C -1.749 174.841 176.600 -0.018 0.000 1.037 169 K CA -0.867 55.416 56.287 -0.007 0.000 0.858 169 K CB 1.455 33.969 32.500 0.023 0.000 1.521 169 K HN 0.004 nan 8.250 nan 0.000 0.386 170 A N 0.889 123.735 122.820 0.043 0.000 2.604 170 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 170 A C -1.858 175.908 177.584 0.303 0.000 1.067 170 A CA -0.884 51.203 52.037 0.084 0.000 0.683 170 A CB 1.406 20.323 19.000 -0.139 0.000 1.281 170 A HN 0.531 nan 8.150 nan 0.000 0.407 171 L N 0.890 122.247 121.223 0.223 0.000 2.371 171 L HA 0.893 5.233 4.340 -0.000 0.000 0.262 171 L C -0.456 176.502 176.870 0.147 0.000 1.006 171 L CA -0.892 54.051 54.840 0.173 0.000 0.818 171 L CB 2.317 44.415 42.059 0.065 0.000 1.354 171 L HN 0.982 nan 8.230 nan 0.000 0.415 172 M N -0.464 119.163 119.600 0.045 0.000 2.618 172 M HA 0.754 5.234 4.480 -0.000 0.000 0.281 172 M C -1.054 175.219 176.300 -0.043 0.000 1.267 172 M CA -0.350 54.953 55.300 0.005 0.000 0.845 172 M CB 2.024 34.656 32.600 0.053 0.000 1.732 172 M HN 0.227 nan 8.290 nan 0.000 0.461 173 T N 0.489 115.017 114.554 -0.043 0.000 2.876 173 T HA 0.705 5.055 4.350 -0.000 0.000 0.289 173 T C -1.172 173.532 174.700 0.006 0.000 1.014 173 T CA -0.596 61.491 62.100 -0.021 0.000 0.986 173 T CB 1.779 70.638 68.868 -0.014 0.000 1.021 173 T HN 0.853 nan 8.240 nan 0.000 0.458 174 T N 2.095 116.680 114.554 0.052 0.000 2.779 174 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 174 T C -0.654 174.111 174.700 0.108 0.000 0.987 174 T CA -0.507 61.664 62.100 0.119 0.000 0.966 174 T CB 0.389 69.406 68.868 0.248 0.000 0.933 174 T HN 0.319 nan 8.240 nan 0.000 0.442 175 V N 7.388 127.342 119.914 0.067 0.000 2.364 175 V HA 0.415 4.535 4.120 -0.000 0.000 0.272 175 V C -0.063 176.051 176.094 0.032 0.000 1.036 175 V CA -0.664 61.666 62.300 0.050 0.000 0.880 175 V CB 0.652 32.485 31.823 0.016 0.000 0.991 175 V HN 0.832 nan 8.190 nan 0.000 0.460 176 H N 2.868 121.917 119.070 -0.036 0.000 2.679 176 H HA 0.447 5.003 4.556 -0.000 0.000 0.360 176 H C -0.157 175.126 175.328 -0.075 0.000 1.105 176 H CA -0.458 55.550 56.048 -0.067 0.000 1.196 176 H CB 2.288 32.040 29.762 -0.016 0.000 1.636 176 H HN 0.588 nan 8.280 nan 0.000 0.531 177 S N 3.244 118.966 115.700 0.037 0.000 2.566 177 S HA 0.012 4.482 4.470 -0.000 0.000 0.280 177 S C -0.264 174.398 174.600 0.104 0.000 1.343 177 S CA -0.211 57.955 58.200 -0.056 0.000 1.036 177 S CB -0.114 62.964 63.200 -0.203 0.000 0.866 177 S HN 0.447 nan 8.310 nan 0.000 0.526 178 Y N 0.462 120.818 120.300 0.093 0.000 2.426 178 Y HA 0.524 5.074 4.550 -0.000 0.000 0.344 178 Y C 0.788 176.720 175.900 0.054 0.000 1.256 178 Y CA -0.884 57.244 58.100 0.046 0.000 1.451 178 Y CB -0.447 38.020 38.460 0.012 0.000 1.342 178 Y HN 0.623 nan 8.280 nan 0.000 0.600 179 T N -2.212 112.498 114.554 0.258 0.000 2.831 179 T HA 0.319 4.669 4.350 -0.000 0.000 0.287 179 T C 0.270 175.052 174.700 0.137 0.000 1.070 179 T CA -1.047 61.160 62.100 0.179 0.000 1.010 179 T CB 1.235 70.159 68.868 0.093 0.000 1.264 179 T HN 0.577 nan 8.240 nan 0.000 0.532 180 N N 1.297 120.059 118.700 0.103 0.000 2.573 180 N HA -0.056 4.684 4.740 -0.000 0.000 0.187 180 N C 1.224 176.771 175.510 0.061 0.000 1.107 180 N CA 0.835 53.928 53.050 0.072 0.000 0.918 180 N CB -0.289 38.236 38.487 0.063 0.000 0.966 180 N HN 0.774 nan 8.380 nan 0.000 0.448 181 D N -0.745 119.695 120.400 0.066 0.000 2.363 181 D HA -0.078 4.562 4.640 -0.000 0.000 0.220 181 D C 0.501 176.879 176.300 0.131 0.000 0.994 181 D CA 0.460 54.522 54.000 0.103 0.000 0.890 181 D CB 0.148 41.000 40.800 0.086 0.000 0.906 181 D HN 0.249 nan 8.370 nan 0.000 0.530 182 Q N -0.402 119.423 119.800 0.042 0.000 2.166 182 Q HA 0.471 4.811 4.340 -0.000 0.000 0.226 182 Q C -0.148 175.839 176.000 -0.023 0.000 0.989 182 Q CA -0.879 54.901 55.803 -0.038 0.000 0.966 182 Q CB 1.276 29.984 28.738 -0.051 0.000 1.173 182 Q HN -0.101 nan 8.270 nan 0.000 0.509 183 R N 0.964 121.423 120.500 -0.069 0.000 2.637 183 R HA 0.220 4.560 4.340 -0.000 0.000 0.291 183 R C 0.479 176.716 176.300 -0.105 0.000 0.963 183 R CA -0.544 55.524 56.100 -0.052 0.000 0.901 183 R CB 1.154 31.436 30.300 -0.029 0.000 1.160 183 R HN 0.531 nan 8.270 nan 0.000 0.457 184 L N 2.028 123.192 121.223 -0.099 0.000 2.072 184 L HA 0.140 4.480 4.340 -0.000 0.000 0.205 184 L C 0.198 177.009 176.870 -0.098 0.000 1.079 184 L CA 1.953 56.716 54.840 -0.128 0.000 0.752 184 L CB 0.049 42.049 42.059 -0.098 0.000 0.906 184 L HN 0.448 nan 8.230 nan 0.000 0.436 185 L N -0.978 120.207 121.223 -0.063 0.000 2.309 185 L HA 0.354 4.694 4.340 -0.000 0.000 0.261 185 L C -0.714 176.135 176.870 -0.036 0.000 1.021 185 L CA -1.371 53.441 54.840 -0.047 0.000 0.823 185 L CB 1.272 43.310 42.059 -0.035 0.000 1.366 185 L HN -0.213 nan 8.230 nan 0.000 0.423 186 D N 2.287 122.669 120.400 -0.029 0.000 2.586 186 D HA 0.304 4.944 4.640 -0.000 0.000 0.234 186 D C -0.631 175.663 176.300 -0.009 0.000 1.132 186 D CA 0.745 54.732 54.000 -0.021 0.000 0.860 186 D CB 0.590 41.380 40.800 -0.016 0.000 1.159 186 D HN 0.105 nan 8.370 nan 0.000 0.490 187 L N 3.955 125.179 121.223 0.002 0.000 2.556 187 L HA 0.383 4.723 4.340 -0.000 0.000 0.257 187 L C -2.638 174.255 176.870 0.039 0.000 0.955 187 L CA -1.809 53.040 54.840 0.015 0.000 0.850 187 L CB 2.256 44.324 42.059 0.015 0.000 1.398 187 L HN 0.096 nan 8.230 nan 0.000 0.412 188 P HA 0.162 nan 4.420 nan 0.000 0.263 188 P C -1.465 175.895 177.300 0.100 0.000 1.175 188 P CA 0.507 63.636 63.100 0.048 0.000 0.761 188 P CB 0.175 31.886 31.700 0.018 0.000 0.794 189 H N 1.224 120.284 119.070 -0.017 0.000 3.079 189 H HA 0.314 4.870 4.556 -0.000 0.000 0.356 189 H C 0.943 176.261 175.328 -0.017 0.000 1.221 189 H CA -0.237 55.800 56.048 -0.018 0.000 1.185 189 H CB 1.605 31.355 29.762 -0.020 0.000 1.882 189 H HN 0.217 nan 8.280 nan 0.000 0.543 190 K N 1.873 122.243 120.400 -0.051 0.000 2.209 190 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 190 K C 0.561 177.247 176.600 0.142 0.000 1.048 190 K CA 1.877 58.177 56.287 0.022 0.000 0.940 190 K CB -0.130 32.331 32.500 -0.065 0.000 0.729 190 K HN 0.544 nan 8.250 nan 0.000 0.451 191 D N 0.045 120.668 120.400 0.371 0.000 2.373 191 D HA 0.247 4.887 4.640 -0.000 0.000 0.227 191 D C 0.817 177.162 176.300 0.076 0.000 1.091 191 D CA -0.577 53.529 54.000 0.177 0.000 0.840 191 D CB 0.962 41.841 40.800 0.131 0.000 1.060 191 D HN 0.176 nan 8.370 nan 0.000 0.502 192 L N 3.486 124.731 121.223 0.036 0.000 2.353 192 L HA -0.084 4.256 4.340 -0.000 0.000 0.220 192 L C 2.383 179.235 176.870 -0.029 0.000 1.133 192 L CA 0.572 55.418 54.840 0.010 0.000 0.798 192 L CB -0.071 41.993 42.059 0.009 0.000 0.922 192 L HN 0.288 nan 8.230 nan 0.000 0.445 193 R N 0.111 120.581 120.500 -0.051 0.000 2.062 193 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 193 R C 2.121 178.344 176.300 -0.129 0.000 1.125 193 R CA 0.752 56.809 56.100 -0.070 0.000 0.966 193 R CB -0.330 29.936 30.300 -0.057 0.000 0.861 193 R HN 0.334 nan 8.270 nan 0.000 0.433 194 R N 0.830 121.190 120.500 -0.234 0.000 2.316 194 R HA 0.066 4.406 4.340 -0.000 0.000 0.202 194 R C 1.997 178.036 176.300 -0.435 0.000 1.029 194 R CA 0.638 56.488 56.100 -0.415 0.000 1.018 194 R CB -0.127 29.737 30.300 -0.727 0.000 0.888 194 R HN 0.181 nan 8.270 nan 0.000 0.471 195 A N 1.167 123.842 122.820 -0.242 0.000 2.070 195 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 195 A C 0.750 178.294 177.584 -0.065 0.000 1.159 195 A CA 0.921 52.915 52.037 -0.071 0.000 0.656 195 A CB -0.012 18.991 19.000 0.004 0.000 0.800 195 A HN 0.030 nan 8.150 nan 0.000 0.453 196 R N -0.594 119.855 120.500 -0.084 0.000 2.500 196 R HA 0.534 4.874 4.340 -0.000 0.000 0.277 196 R C 0.156 176.416 176.300 -0.067 0.000 1.026 196 R CA 0.003 56.068 56.100 -0.059 0.000 1.058 196 R CB 0.228 30.499 30.300 -0.047 0.000 1.078 196 R HN 0.197 nan 8.270 nan 0.000 0.509 197 A N 1.640 124.427 122.820 -0.056 0.000 2.550 197 A HA 0.148 4.468 4.320 -0.000 0.000 0.263 197 A C 1.309 178.845 177.584 -0.081 0.000 1.065 197 A CA 0.820 52.816 52.037 -0.069 0.000 0.786 197 A CB -0.198 18.771 19.000 -0.052 0.000 0.985 197 A HN 0.848 nan 8.150 nan 0.000 0.518 198 A N 3.030 125.768 122.820 -0.137 0.000 1.968 198 A HA 0.273 4.593 4.320 -0.000 0.000 0.217 198 A C 2.024 179.555 177.584 -0.089 0.000 1.169 198 A CA 1.605 53.558 52.037 -0.141 0.000 0.638 198 A CB -0.259 18.572 19.000 -0.282 0.000 0.812 198 A HN 1.702 nan 8.150 nan 0.000 0.446 199 A N -0.363 122.367 122.820 -0.150 0.000 2.275 199 A HA 0.436 4.756 4.320 -0.000 0.000 0.212 199 A C 1.240 178.842 177.584 0.031 0.000 1.201 199 A CA 0.655 52.682 52.037 -0.017 0.000 0.843 199 A CB -0.572 18.380 19.000 -0.081 0.000 0.873 199 A HN 0.937 nan 8.150 nan 0.000 0.492 200 I N -4.970 115.604 120.570 0.006 0.000 3.813 200 I HA 0.449 4.619 4.170 -0.000 0.000 0.323 200 I C -0.821 175.303 176.117 0.012 0.000 1.536 200 I CA -0.528 60.779 61.300 0.011 0.000 1.083 200 I CB 0.265 38.263 38.000 -0.004 0.000 1.265 200 I HN -0.092 nan 8.210 nan 0.000 0.507 201 N N 1.546 120.259 118.700 0.022 0.000 2.329 201 N HA 0.561 5.301 4.740 -0.000 0.000 0.282 201 N C -1.180 174.350 175.510 0.034 0.000 1.198 201 N CA -0.447 52.614 53.050 0.018 0.000 0.790 201 N CB 3.188 41.675 38.487 0.001 0.000 1.579 201 N HN 0.078 nan 8.380 nan 0.000 0.475 202 I N 2.015 122.600 120.570 0.025 0.000 2.371 202 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 202 I C 0.044 176.169 176.117 0.013 0.000 1.028 202 I CA -0.169 61.146 61.300 0.026 0.000 1.345 202 I CB 0.719 38.732 38.000 0.022 0.000 1.407 202 I HN 0.255 nan 8.210 nan 0.000 0.501 203 I N 8.441 129.018 120.570 0.011 0.000 2.448 203 I HA 0.303 4.473 4.170 -0.000 0.000 0.281 203 I C -2.463 173.647 176.117 -0.012 0.000 1.027 203 I CA -2.026 59.269 61.300 -0.009 0.000 1.111 203 I CB 1.730 39.717 38.000 -0.022 0.000 1.236 203 I HN 0.213 nan 8.210 nan 0.000 0.452 204 P HA 0.136 nan 4.420 nan 0.000 0.271 204 P C -0.398 176.885 177.300 -0.029 0.000 1.216 204 P CA 0.130 63.221 63.100 -0.016 0.000 0.776 204 P CB 0.919 32.612 31.700 -0.013 0.000 0.881 205 T N 0.547 115.082 114.554 -0.032 0.000 2.932 205 T HA 0.434 4.784 4.350 -0.000 0.000 0.318 205 T C -0.675 174.002 174.700 -0.038 0.000 1.265 205 T CA -0.534 61.541 62.100 -0.041 0.000 1.036 205 T CB 0.525 69.356 68.868 -0.061 0.000 1.209 205 T HN 0.444 nan 8.240 nan 0.000 0.484 206 T N 1.368 115.902 114.554 -0.033 0.000 2.937 206 T HA 0.436 4.786 4.350 -0.000 0.000 0.316 206 T C 0.236 174.910 174.700 -0.042 0.000 1.079 206 T CA -0.232 61.847 62.100 -0.034 0.000 1.131 206 T CB 0.757 69.609 68.868 -0.026 0.000 1.000 206 T HN 0.710 nan 8.240 nan 0.000 0.549 207 T N 0.536 115.061 114.554 -0.050 0.000 2.971 207 T HA 0.585 4.935 4.350 -0.000 0.000 0.304 207 T C 1.034 175.693 174.700 -0.070 0.000 1.038 207 T CA -0.169 61.897 62.100 -0.056 0.000 1.007 207 T CB 1.104 69.940 68.868 -0.053 0.000 1.055 207 T HN 0.891 nan 8.240 nan 0.000 0.451 208 G N 1.890 110.654 108.800 -0.060 0.000 3.088 208 G HA2 0.366 4.326 3.960 -0.000 0.000 0.212 208 G HA3 0.366 4.326 3.960 -0.000 0.000 0.212 208 G C 1.414 176.263 174.900 -0.085 0.000 1.173 208 G CA 0.530 45.591 45.100 -0.065 0.000 0.779 208 G HN 0.921 nan 8.290 nan 0.000 0.540 209 A N 0.931 123.692 122.820 -0.100 0.000 1.930 209 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 209 A C 2.684 180.163 177.584 -0.175 0.000 1.175 209 A CA 1.944 53.922 52.037 -0.098 0.000 0.627 209 A CB -0.408 18.549 19.000 -0.070 0.000 0.815 209 A HN 0.560 nan 8.150 nan 0.000 0.443 210 A N -0.087 122.519 122.820 -0.358 0.000 1.872 210 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 210 A C 2.075 179.426 177.584 -0.388 0.000 1.187 210 A CA 1.545 53.108 52.037 -0.790 0.000 0.614 210 A CB -0.388 17.775 19.000 -1.396 0.000 0.826 210 A HN 0.491 nan 8.150 nan 0.000 0.442 211 K N -0.062 120.206 120.400 -0.221 0.000 2.063 211 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 211 K C 2.130 178.726 176.600 -0.008 0.000 1.048 211 K CA 1.260 57.508 56.287 -0.065 0.000 0.928 211 K CB -0.321 32.147 32.500 -0.053 0.000 0.713 211 K HN 0.436 nan 8.250 nan 0.000 0.442 212 A N 0.804 123.610 122.820 -0.024 0.000 2.067 212 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 212 A C 2.034 179.643 177.584 0.043 0.000 1.158 212 A CA 1.512 53.554 52.037 0.008 0.000 0.661 212 A CB -0.656 18.343 19.000 -0.001 0.000 0.801 212 A HN 0.227 nan 8.150 nan 0.000 0.452 213 T N 0.420 115.019 114.554 0.075 0.000 2.849 213 T HA -0.059 4.291 4.350 -0.000 0.000 0.270 213 T C 2.077 176.854 174.700 0.128 0.000 1.066 213 T CA 1.287 63.472 62.100 0.142 0.000 1.130 213 T CB -0.325 68.731 68.868 0.314 0.000 0.864 213 T HN 0.603 nan 8.240 nan 0.000 0.481 214 A N 1.140 124.033 122.820 0.123 0.000 2.070 214 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 214 A C 2.206 179.822 177.584 0.054 0.000 1.159 214 A CA 0.917 53.006 52.037 0.087 0.000 0.656 214 A CB -0.753 18.296 19.000 0.081 0.000 0.800 214 A HN 0.509 nan 8.150 nan 0.000 0.453 215 L N -0.428 120.823 121.223 0.046 0.000 2.083 215 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 215 L C 2.425 179.313 176.870 0.029 0.000 1.083 215 L CA 1.638 56.496 54.840 0.030 0.000 0.752 215 L CB -0.391 41.683 42.059 0.024 0.000 0.899 215 L HN 0.482 nan 8.230 nan 0.000 0.433 216 V N -4.307 115.631 119.914 0.040 0.000 3.565 216 V HA 0.199 4.319 4.120 -0.000 0.000 0.260 216 V C 0.805 176.920 176.094 0.035 0.000 1.231 216 V CA 0.012 62.335 62.300 0.038 0.000 1.100 216 V CB 0.275 32.126 31.823 0.046 0.000 0.807 216 V HN 0.184 nan 8.190 nan 0.000 0.454 217 L N 1.268 122.514 121.223 0.039 0.000 2.470 217 L HA 0.472 4.812 4.340 -0.000 0.000 0.253 217 L C -2.027 174.859 176.870 0.028 0.000 1.163 217 L CA -1.322 53.533 54.840 0.026 0.000 0.932 217 L CB 1.990 44.061 42.059 0.020 0.000 1.213 217 L HN 0.012 nan 8.230 nan 0.000 0.485 218 P HA -0.169 nan 4.420 nan 0.000 0.221 218 P C 1.576 178.887 177.300 0.018 0.000 1.145 218 P CA 1.064 64.177 63.100 0.022 0.000 0.795 218 P CB 0.224 31.933 31.700 0.015 0.000 0.775 219 S N -0.980 114.725 115.700 0.008 0.000 2.469 219 S HA -0.105 4.365 4.470 -0.000 0.000 0.238 219 S C 1.602 176.204 174.600 0.003 0.000 0.998 219 S CA 0.970 59.170 58.200 0.001 0.000 0.957 219 S CB -1.429 61.763 63.200 -0.013 0.000 0.764 219 S HN 0.160 nan 8.310 nan 0.000 0.514 220 L N 0.109 121.342 121.223 0.017 0.000 2.592 220 L HA 0.312 4.652 4.340 -0.000 0.000 0.227 220 L C 0.816 177.738 176.870 0.087 0.000 1.127 220 L CA -0.248 54.617 54.840 0.041 0.000 0.884 220 L CB -0.159 41.936 42.059 0.059 0.000 1.065 220 L HN 0.092 nan 8.230 nan 0.000 0.457 221 K N 1.106 121.541 120.400 0.060 0.000 2.447 221 K HA 0.192 4.512 4.320 -0.000 0.000 0.281 221 K C 1.166 177.798 176.600 0.053 0.000 1.031 221 K CA 0.976 57.297 56.287 0.056 0.000 1.019 221 K CB 0.255 32.777 32.500 0.037 0.000 0.918 221 K HN 0.198 nan 8.250 nan 0.000 0.476 222 G N 4.095 112.929 108.800 0.056 0.000 2.168 222 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 222 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 222 G C 0.264 175.200 174.900 0.059 0.000 0.977 222 G CA 0.846 45.974 45.100 0.047 0.000 0.659 222 G HN 0.733 nan 8.290 nan 0.000 0.533 223 R N -1.809 118.746 120.500 0.091 0.000 2.582 223 R HA 0.574 4.914 4.340 -0.000 0.000 0.453 223 R C -0.689 175.729 176.300 0.197 0.000 0.969 223 R CA -0.485 55.675 56.100 0.100 0.000 1.113 223 R CB 0.189 30.523 30.300 0.056 0.000 1.507 223 R HN 0.553 nan 8.270 nan 0.000 0.587 224 F N 1.248 121.196 119.950 -0.005 0.000 2.630 224 F HA 0.556 5.083 4.527 -0.000 0.000 0.325 224 F C -1.747 174.049 175.800 -0.008 0.000 1.184 224 F CA -1.468 56.528 58.000 -0.008 0.000 1.011 224 F CB 1.935 40.931 39.000 -0.007 0.000 1.268 224 F HN 0.084 nan 8.300 nan 0.000 0.480 225 D N 2.036 122.373 120.400 -0.106 0.000 2.664 225 D HA 0.825 5.465 4.640 -0.000 0.000 0.292 225 D C -0.564 175.582 176.300 -0.256 0.000 1.214 225 D CA 0.306 54.174 54.000 -0.221 0.000 0.932 225 D CB 2.453 43.206 40.800 -0.077 0.000 1.420 225 D HN 0.897 nan 8.370 nan 0.000 0.471 226 G N -0.640 108.043 108.800 -0.195 0.000 2.428 226 G HA2 0.529 4.489 3.960 -0.000 0.000 0.305 226 G HA3 0.529 4.489 3.960 -0.000 0.000 0.305 226 G C -1.816 173.027 174.900 -0.095 0.000 1.260 226 G CA -0.359 44.654 45.100 -0.144 0.000 0.853 226 G HN 0.493 nan 8.290 nan 0.000 0.480 227 M N -0.277 119.282 119.600 -0.069 0.000 2.578 227 M HA 0.825 5.305 4.480 -0.000 0.000 0.276 227 M C -1.108 175.179 176.300 -0.021 0.000 1.245 227 M CA -0.476 54.799 55.300 -0.041 0.000 0.871 227 M CB 2.034 34.617 32.600 -0.028 0.000 1.722 227 M HN 1.637 nan 8.290 nan 0.000 0.473 228 A N 3.383 126.195 122.820 -0.014 0.000 2.340 228 A HA 0.909 5.229 4.320 -0.000 0.000 0.331 228 A C -1.747 175.842 177.584 0.010 0.000 1.140 228 A CA -0.639 51.405 52.037 0.011 0.000 0.801 228 A CB 0.988 19.983 19.000 -0.010 0.000 1.234 228 A HN 0.818 nan 8.150 nan 0.000 0.469 229 L N 3.129 124.372 121.223 0.034 0.000 2.342 229 L HA 0.417 4.757 4.340 -0.000 0.000 0.276 229 L C -0.190 176.711 176.870 0.053 0.000 0.997 229 L CA -0.739 54.119 54.840 0.030 0.000 0.838 229 L CB 1.378 43.456 42.059 0.031 0.000 1.224 229 L HN 0.658 nan 8.230 nan 0.000 0.416 230 R N 3.066 123.588 120.500 0.037 0.000 2.298 230 R HA 0.523 4.863 4.340 -0.000 0.000 0.310 230 R C -0.314 176.034 176.300 0.080 0.000 1.068 230 R CA -0.315 55.824 56.100 0.064 0.000 0.957 230 R CB 1.655 31.977 30.300 0.037 0.000 1.003 230 R HN 0.469 nan 8.270 nan 0.000 0.454 231 V N 0.137 120.107 119.914 0.094 0.000 3.074 231 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 231 V C -2.501 173.667 176.094 0.124 0.000 1.117 231 V CA -2.790 59.563 62.300 0.087 0.000 1.014 231 V CB 2.448 34.301 31.823 0.049 0.000 1.057 231 V HN 0.441 nan 8.190 nan 0.000 0.438 232 P HA 0.231 nan 4.420 nan 0.000 0.231 232 P C -0.239 177.089 177.300 0.047 0.000 1.756 232 P CA 0.429 63.674 63.100 0.242 0.000 0.990 232 P CB -0.773 31.039 31.700 0.187 0.000 1.973 233 T N -3.596 110.813 114.554 -0.241 0.000 2.907 233 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 233 T C 0.887 175.091 174.700 -0.827 0.000 1.043 233 T CA -0.779 61.108 62.100 -0.355 0.000 1.003 233 T CB 2.249 71.005 68.868 -0.187 0.000 1.084 233 T HN -0.072 nan 8.240 nan 0.000 0.483 234 A N 0.738 123.224 122.820 -0.557 0.000 2.095 234 A HA 0.548 4.868 4.320 -0.000 0.000 0.212 234 A C 1.106 178.511 177.584 -0.299 0.000 1.162 234 A CA 0.593 52.316 52.037 -0.524 0.000 0.753 234 A CB -0.141 18.759 19.000 -0.167 0.000 0.840 234 A HN 0.996 nan 8.150 nan 0.000 0.468 235 T N -2.160 112.250 114.554 -0.240 0.000 2.830 235 T HA 0.539 4.889 4.350 -0.000 0.000 0.322 235 T C -0.795 173.817 174.700 -0.147 0.000 1.501 235 T CA 0.635 62.645 62.100 -0.150 0.000 1.036 235 T CB 1.246 70.075 68.868 -0.066 0.000 1.379 235 T HN 1.926 nan 8.240 nan 0.000 0.493 236 G N 1.821 110.532 108.800 -0.148 0.000 3.069 236 G HA2 0.346 4.306 3.960 -0.000 0.000 0.686 236 G HA3 0.346 4.306 3.960 -0.000 0.000 0.686 236 G C -0.781 173.962 174.900 -0.262 0.000 1.161 236 G CA -0.134 44.877 45.100 -0.148 0.000 0.804 236 G HN 0.986 nan 8.290 nan 0.000 0.608 237 S N 0.144 115.594 115.700 -0.416 0.000 2.638 237 S HA 0.860 5.330 4.470 -0.000 0.000 0.274 237 S C -0.651 173.697 174.600 -0.419 0.000 1.157 237 S CA -0.555 57.262 58.200 -0.640 0.000 0.826 237 S CB 2.283 64.620 63.200 -1.438 0.000 1.139 237 S HN 1.431 nan 8.310 nan 0.000 0.474 238 I N 0.997 121.405 120.570 -0.270 0.000 2.656 238 I HA 0.494 4.663 4.170 -0.000 0.000 0.292 238 I C -1.265 174.897 176.117 0.075 0.000 1.144 238 I CA -0.129 61.080 61.300 -0.152 0.000 1.038 238 I CB 1.992 39.608 38.000 -0.641 0.000 1.244 238 I HN 0.570 nan 8.210 nan 0.000 0.420 239 S N 4.859 120.663 115.700 0.173 0.000 2.462 239 S HA 0.347 4.817 4.470 -0.000 0.000 0.294 239 S C -0.962 173.579 174.600 -0.098 0.000 1.144 239 S CA -0.393 57.862 58.200 0.092 0.000 1.088 239 S CB 1.133 64.391 63.200 0.097 0.000 1.009 239 S HN 0.584 nan 8.310 nan 0.000 0.484 240 D N 3.109 123.385 120.400 -0.206 0.000 2.461 240 D HA 0.368 5.008 4.640 -0.000 0.000 0.240 240 D C -0.849 175.240 176.300 -0.351 0.000 1.094 240 D CA -0.378 53.276 54.000 -0.578 0.000 0.868 240 D CB 0.231 40.755 40.800 -0.460 0.000 1.062 240 D HN 0.349 nan 8.370 nan 0.000 0.530 241 I N 2.683 123.057 120.570 -0.326 0.000 2.336 241 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 241 I C 0.125 176.158 176.117 -0.139 0.000 0.991 241 I CA -0.440 60.789 61.300 -0.119 0.000 1.227 241 I CB 1.958 39.931 38.000 -0.045 0.000 1.366 241 I HN 0.175 nan 8.210 nan 0.000 0.466 242 T N 5.919 120.436 114.554 -0.061 0.000 2.788 242 T HA 0.664 5.014 4.350 -0.000 0.000 0.296 242 T C -0.256 174.429 174.700 -0.025 0.000 1.009 242 T CA -0.525 61.542 62.100 -0.055 0.000 0.949 242 T CB 1.203 70.046 68.868 -0.042 0.000 0.946 242 T HN 0.659 nan 8.240 nan 0.000 0.453 243 A N 3.227 126.018 122.820 -0.048 0.000 2.365 243 A HA 0.824 5.144 4.320 -0.000 0.000 0.318 243 A C -1.010 176.545 177.584 -0.049 0.000 1.091 243 A CA -0.747 51.255 52.037 -0.057 0.000 0.763 243 A CB 1.084 20.032 19.000 -0.087 0.000 1.248 243 A HN 0.697 nan 8.150 nan 0.000 0.442 244 L N 2.857 124.056 121.223 -0.039 0.000 2.265 244 L HA 0.539 4.879 4.340 -0.000 0.000 0.289 244 L C -0.572 176.280 176.870 -0.031 0.000 1.033 244 L CA 0.034 54.855 54.840 -0.032 0.000 0.814 244 L CB 0.414 42.462 42.059 -0.019 0.000 1.203 244 L HN 0.665 nan 8.230 nan 0.000 0.423 245 L N 4.202 125.405 121.223 -0.034 0.000 2.400 245 L HA 0.452 4.792 4.340 -0.000 0.000 0.264 245 L C 1.058 177.929 176.870 0.002 0.000 1.061 245 L CA -0.757 54.076 54.840 -0.010 0.000 0.799 245 L CB 0.727 42.764 42.059 -0.037 0.000 1.240 245 L HN 0.537 nan 8.230 nan 0.000 0.461 246 K N 0.408 120.829 120.400 0.034 0.000 2.444 246 K HA 0.081 4.401 4.320 -0.000 0.000 0.193 246 K C -0.042 176.577 176.600 0.031 0.000 1.024 246 K CA 0.189 56.494 56.287 0.029 0.000 1.077 246 K CB 0.261 32.782 32.500 0.035 0.000 0.833 246 K HN 0.496 nan 8.250 nan 0.000 0.517 247 R N 0.240 120.759 120.500 0.031 0.000 2.781 247 R HA 0.207 4.547 4.340 -0.000 0.000 0.269 247 R C -1.353 174.928 176.300 -0.031 0.000 1.025 247 R CA -1.030 55.078 56.100 0.014 0.000 0.914 247 R CB 0.786 31.114 30.300 0.047 0.000 1.236 247 R HN -0.061 nan 8.270 nan 0.000 0.465 248 E N 1.758 121.938 120.200 -0.032 0.000 2.338 248 E HA 0.368 4.718 4.350 -0.000 0.000 0.272 248 E C -0.499 176.047 176.600 -0.090 0.000 1.029 248 E CA -0.738 55.627 56.400 -0.059 0.000 0.872 248 E CB 1.366 31.045 29.700 -0.035 0.000 1.015 248 E HN 0.524 nan 8.360 nan 0.000 0.417 249 V N 0.191 120.018 119.914 -0.145 0.000 3.181 249 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 249 V C -0.143 175.868 176.094 -0.137 0.000 1.214 249 V CA -0.402 61.780 62.300 -0.197 0.000 1.053 249 V CB 1.325 32.861 31.823 -0.479 0.000 1.069 249 V HN 0.890 nan 8.190 nan 0.000 0.441 250 T N -1.060 113.430 114.554 -0.107 0.000 2.944 250 T HA 0.747 5.097 4.350 -0.000 0.000 0.284 250 T C 1.244 175.903 174.700 -0.068 0.000 1.010 250 T CA 0.008 62.070 62.100 -0.064 0.000 1.025 250 T CB 1.567 70.421 68.868 -0.024 0.000 1.079 250 T HN 1.695 nan 8.240 nan 0.000 0.516 251 A N 0.662 123.464 122.820 -0.030 0.000 1.940 251 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 251 A C 2.111 179.714 177.584 0.032 0.000 1.176 251 A CA 1.794 53.831 52.037 -0.001 0.000 0.631 251 A CB -1.085 17.927 19.000 0.021 0.000 0.814 251 A HN 0.925 nan 8.150 nan 0.000 0.446 252 E N -0.032 120.188 120.200 0.034 0.000 2.106 252 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 252 E C 1.936 178.577 176.600 0.068 0.000 0.984 252 E CA 1.445 57.880 56.400 0.059 0.000 0.806 252 E CB -0.193 29.534 29.700 0.046 0.000 0.750 252 E HN 0.771 nan 8.360 nan 0.000 0.458 253 E N -0.157 120.074 120.200 0.051 0.000 2.072 253 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 253 E C 2.045 178.767 176.600 0.204 0.000 0.985 253 E CA 1.018 57.482 56.400 0.106 0.000 0.801 253 E CB 0.056 29.802 29.700 0.076 0.000 0.750 253 E HN 0.051 nan 8.360 nan 0.000 0.452 254 V N 1.674 121.636 119.914 0.081 0.000 2.295 254 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 254 V C 1.757 177.974 176.094 0.206 0.000 1.049 254 V CA 2.096 64.489 62.300 0.156 0.000 1.024 254 V CB -0.637 31.180 31.823 -0.011 0.000 0.648 254 V HN 0.298 nan 8.190 nan 0.000 0.447 255 N N 0.123 118.924 118.700 0.168 0.000 2.166 255 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 255 N C 1.905 177.456 175.510 0.070 0.000 1.019 255 N CA 1.162 54.352 53.050 0.233 0.000 0.856 255 N CB -0.288 38.377 38.487 0.296 0.000 0.993 255 N HN 0.494 nan 8.380 nan 0.000 0.426 256 A N 1.064 123.911 122.820 0.046 0.000 1.933 256 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 256 A C 2.293 179.839 177.584 -0.062 0.000 1.175 256 A CA 1.599 53.609 52.037 -0.045 0.000 0.628 256 A CB -0.693 18.312 19.000 0.009 0.000 0.814 256 A HN 0.351 nan 8.150 nan 0.000 0.444 257 A N -0.296 122.544 122.820 0.033 0.000 1.898 257 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 257 A C 2.147 179.709 177.584 -0.037 0.000 1.181 257 A CA 1.398 53.426 52.037 -0.015 0.000 0.620 257 A CB -0.541 18.449 19.000 -0.016 0.000 0.819 257 A HN 0.457 nan 8.150 nan 0.000 0.442 258 L N -0.602 120.629 121.223 0.013 0.000 2.056 258 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 258 L C 2.603 179.412 176.870 -0.103 0.000 1.078 258 L CA 1.836 56.693 54.840 0.028 0.000 0.749 258 L CB -0.387 41.774 42.059 0.170 0.000 0.901 258 L HN 0.445 nan 8.230 nan 0.000 0.433 259 K N 0.496 120.644 120.400 -0.419 0.000 2.026 259 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 259 K C 2.151 178.579 176.600 -0.287 0.000 1.048 259 K CA 1.457 57.321 56.287 -0.704 0.000 0.929 259 K CB -0.119 31.679 32.500 -1.170 0.000 0.713 259 K HN 0.264 nan 8.250 nan 0.000 0.439 260 A N 1.001 123.701 122.820 -0.199 0.000 1.902 260 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 260 A C 2.318 179.857 177.584 -0.075 0.000 1.181 260 A CA 1.918 53.886 52.037 -0.114 0.000 0.623 260 A CB -0.785 18.159 19.000 -0.092 0.000 0.818 260 A HN 0.506 nan 8.150 nan 0.000 0.443 261 A N -0.186 122.595 122.820 -0.065 0.000 1.898 261 A HA 0.187 4.507 4.320 -0.000 0.000 0.216 261 A C 2.502 180.080 177.584 -0.009 0.000 1.181 261 A CA 2.012 54.031 52.037 -0.031 0.000 0.620 261 A CB -1.008 17.980 19.000 -0.020 0.000 0.819 261 A HN 1.068 nan 8.150 nan 0.000 0.442 262 A N -0.339 122.475 122.820 -0.010 0.000 1.933 262 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 262 A C 1.872 179.467 177.584 0.018 0.000 1.175 262 A CA 1.661 53.709 52.037 0.018 0.000 0.628 262 A CB -0.420 18.607 19.000 0.044 0.000 0.814 262 A HN 0.635 nan 8.150 nan 0.000 0.444 263 E N -1.053 119.142 120.200 -0.009 0.000 2.385 263 E HA 0.129 4.479 4.350 -0.000 0.000 0.194 263 E C 1.502 178.105 176.600 0.004 0.000 1.013 263 E CA 0.298 56.698 56.400 0.000 0.000 0.866 263 E CB 0.128 29.815 29.700 -0.021 0.000 0.832 263 E HN 0.595 nan 8.360 nan 0.000 0.500 264 G N 1.091 109.890 108.800 -0.001 0.000 3.110 264 G HA2 0.038 3.998 3.960 -0.000 0.000 0.207 264 G HA3 0.038 3.998 3.960 -0.000 0.000 0.207 264 G C -1.524 173.383 174.900 0.012 0.000 1.841 264 G CA -0.290 44.811 45.100 0.001 0.000 0.751 264 G HN -0.050 nan 8.290 nan 0.000 0.771 265 P HA 0.036 nan 4.420 nan 0.000 0.220 265 P C 1.206 178.526 177.300 0.033 0.000 1.148 265 P CA 0.918 64.029 63.100 0.020 0.000 0.803 265 P CB 0.209 31.915 31.700 0.011 0.000 0.782 266 L N -1.077 120.165 121.223 0.032 0.000 2.741 266 L HA 0.218 4.558 4.340 -0.000 0.000 0.237 266 L C 1.125 178.033 176.870 0.064 0.000 1.178 266 L CA -0.483 54.385 54.840 0.046 0.000 0.973 266 L CB -0.215 41.870 42.059 0.044 0.000 1.255 266 L HN -0.116 nan 8.230 nan 0.000 0.498 267 K N 0.661 121.097 120.400 0.059 0.000 2.484 267 K HA 0.149 4.469 4.320 -0.000 0.000 0.280 267 K C 1.256 177.918 176.600 0.103 0.000 1.013 267 K CA 1.132 57.471 56.287 0.086 0.000 1.029 267 K CB 0.364 32.901 32.500 0.062 0.000 0.902 267 K HN 0.250 nan 8.250 nan 0.000 0.481 268 G N 3.550 112.466 108.800 0.195 0.000 2.225 268 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 268 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 268 G C 0.534 175.513 174.900 0.132 0.000 0.988 268 G CA 0.273 45.435 45.100 0.104 0.000 0.625 268 G HN 0.536 nan 8.290 nan 0.000 0.527 269 I N -0.848 119.847 120.570 0.208 0.000 3.366 269 I HA 0.430 4.600 4.170 -0.000 0.000 0.267 269 I C 0.915 177.170 176.117 0.229 0.000 1.149 269 I CA 0.293 61.689 61.300 0.161 0.000 1.436 269 I CB -0.624 37.411 38.000 0.059 0.000 1.379 269 I HN 0.218 nan 8.210 nan 0.000 0.460 270 L N 1.544 122.864 121.223 0.161 0.000 2.295 270 L HA 0.738 5.078 4.340 -0.000 0.000 0.285 270 L C -0.157 176.692 176.870 -0.036 0.000 1.035 270 L CA -0.194 54.697 54.840 0.084 0.000 0.806 270 L CB 1.191 43.292 42.059 0.070 0.000 1.214 270 L HN 0.172 nan 8.230 nan 0.000 0.426 271 A N 4.308 127.016 122.820 -0.185 0.000 2.350 271 A HA 0.721 5.041 4.320 -0.000 0.000 0.318 271 A C -1.899 175.693 177.584 0.013 0.000 1.132 271 A CA -0.458 51.394 52.037 -0.309 0.000 0.811 271 A CB 1.084 19.615 19.000 -0.782 0.000 1.313 271 A HN 0.745 nan 8.150 nan 0.000 0.454 272 Y N -0.127 120.121 120.300 -0.087 0.000 2.433 272 Y HA 0.608 5.158 4.550 -0.000 0.000 0.337 272 Y C -0.380 175.522 175.900 0.003 0.000 1.026 272 Y CA -0.075 58.020 58.100 -0.008 0.000 1.037 272 Y CB 2.110 40.572 38.460 0.003 0.000 1.245 272 Y HN 0.837 nan 8.280 nan 0.000 0.443 273 T N 4.145 118.417 114.554 -0.470 0.000 2.909 273 T HA 0.359 4.709 4.350 -0.000 0.000 0.299 273 T C -0.343 174.077 174.700 -0.468 0.000 1.073 273 T CA -0.462 61.439 62.100 -0.332 0.000 0.999 273 T CB 1.612 70.398 68.868 -0.136 0.000 1.098 273 T HN 0.864 nan 8.240 nan 0.000 0.477 274 E N 1.378 121.431 120.200 -0.245 0.000 2.538 274 E HA 0.160 4.510 4.350 -0.000 0.000 0.207 274 E C -0.631 175.926 176.600 -0.072 0.000 1.002 274 E CA -0.341 55.971 56.400 -0.147 0.000 0.952 274 E CB 0.518 30.191 29.700 -0.045 0.000 1.031 274 E HN 0.535 nan 8.360 nan 0.000 0.476 275 D N 1.772 122.131 120.400 -0.069 0.000 2.339 275 D HA 0.048 4.688 4.640 -0.000 0.000 0.245 275 D C -0.049 176.226 176.300 -0.042 0.000 1.115 275 D CA 0.165 54.136 54.000 -0.048 0.000 0.917 275 D CB 0.763 41.532 40.800 -0.052 0.000 1.192 275 D HN -0.033 nan 8.370 nan 0.000 0.428 276 E N 1.240 121.419 120.200 -0.035 0.000 1.964 276 E HA 0.204 4.554 4.350 -0.000 0.000 0.264 276 E C 0.033 176.610 176.600 -0.037 0.000 1.120 276 E CA -0.203 56.183 56.400 -0.023 0.000 1.061 276 E CB -0.085 29.602 29.700 -0.021 0.000 1.190 276 E HN 0.381 nan 8.360 nan 0.000 0.459 277 I N -1.063 119.479 120.570 -0.047 0.000 2.918 277 I HA 0.587 4.757 4.170 -0.000 0.000 0.316 277 I C 0.265 176.294 176.117 -0.146 0.000 1.001 277 I CA -1.073 60.142 61.300 -0.141 0.000 1.142 277 I CB 1.073 38.918 38.000 -0.258 0.000 1.356 277 I HN 0.005 nan 8.210 nan 0.000 0.524 278 V N 1.201 120.937 119.914 -0.296 0.000 3.156 278 V HA 0.394 4.514 4.120 -0.000 0.000 0.311 278 V C 0.882 176.575 176.094 -0.669 0.000 1.208 278 V CA -0.731 61.390 62.300 -0.299 0.000 1.063 278 V CB 1.444 33.206 31.823 -0.101 0.000 1.098 278 V HN 1.055 nan 8.190 nan 0.000 0.452 279 L N 0.012 120.950 121.223 -0.475 0.000 2.021 279 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 279 L C 2.622 179.284 176.870 -0.346 0.000 1.074 279 L CA 2.200 56.783 54.840 -0.428 0.000 0.760 279 L CB -0.303 41.737 42.059 -0.032 0.000 0.889 279 L HN 0.879 nan 8.230 nan 0.000 0.433 280 Q N -0.168 119.488 119.800 -0.239 0.000 2.291 280 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 280 Q C 1.694 177.570 176.000 -0.207 0.000 0.976 280 Q CA 1.483 57.173 55.803 -0.188 0.000 0.875 280 Q CB -0.384 28.273 28.738 -0.135 0.000 0.927 280 Q HN 0.683 nan 8.270 nan 0.000 0.450 281 D N 0.249 120.484 120.400 -0.275 0.000 2.312 281 D HA -0.079 4.561 4.640 -0.000 0.000 0.211 281 D C 1.610 177.761 176.300 -0.249 0.000 0.964 281 D CA 0.522 54.370 54.000 -0.253 0.000 0.877 281 D CB 0.111 40.742 40.800 -0.281 0.000 0.924 281 D HN 0.417 nan 8.370 nan 0.000 0.515 282 I N -2.442 117.944 120.570 -0.306 0.000 4.018 282 I HA 0.107 4.277 4.170 -0.000 0.000 0.337 282 I C 0.288 176.364 176.117 -0.067 0.000 1.327 282 I CA -0.436 60.753 61.300 -0.185 0.000 1.100 282 I CB -0.178 37.683 38.000 -0.233 0.000 1.025 282 I HN -0.384 nan 8.210 nan 0.000 0.396 283 V N 3.410 123.266 119.914 -0.098 0.000 2.540 283 V HA 0.002 4.122 4.120 -0.000 0.000 0.297 283 V C 1.224 177.305 176.094 -0.021 0.000 1.024 283 V CA 0.517 62.791 62.300 -0.044 0.000 1.105 283 V CB 0.371 32.117 31.823 -0.128 0.000 0.938 283 V HN 0.732 nan 8.190 nan 0.000 0.482 284 M N 1.542 121.185 119.600 0.073 0.000 2.899 284 M HA -0.180 4.300 4.480 -0.000 0.000 0.195 284 M C 0.208 176.458 176.300 -0.084 0.000 0.603 284 M CA 0.763 55.905 55.300 -0.265 0.000 0.712 284 M CB -0.671 31.636 32.600 -0.487 0.000 2.569 284 M HN 0.869 nan 8.290 nan 0.000 0.406 285 D N 1.396 121.866 120.400 0.118 0.000 2.351 285 D HA 0.167 4.807 4.640 -0.000 0.000 0.251 285 D C -1.657 174.835 176.300 0.319 0.000 1.137 285 D CA -1.061 53.056 54.000 0.195 0.000 0.879 285 D CB 1.126 42.040 40.800 0.189 0.000 1.181 285 D HN 0.200 nan 8.370 nan 0.000 0.448 286 P HA 0.002 nan 4.420 nan 0.000 0.245 286 P C -0.214 177.064 177.300 -0.037 0.000 1.212 286 P CA 0.282 63.438 63.100 0.094 0.000 0.774 286 P CB 0.240 31.919 31.700 -0.035 0.000 0.999 287 H N -0.748 118.398 119.070 0.128 0.000 2.607 287 H HA 0.221 4.777 4.556 -0.000 0.000 0.367 287 H C 1.640 177.043 175.328 0.126 0.000 1.181 287 H CA 0.284 56.395 56.048 0.104 0.000 1.402 287 H CB 0.736 30.566 29.762 0.113 0.000 1.474 287 H HN -0.163 nan 8.280 nan 0.000 0.596 288 S N 0.062 115.898 115.700 0.227 0.000 2.436 288 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 288 S C 0.415 175.116 174.600 0.168 0.000 1.014 288 S CA 0.748 59.045 58.200 0.162 0.000 0.950 288 S CB 0.270 63.522 63.200 0.086 0.000 0.784 288 S HN 0.529 nan 8.310 nan 0.000 0.504 289 S N 0.064 115.885 115.700 0.201 0.000 2.605 289 S HA 0.540 5.010 4.470 -0.000 0.000 0.279 289 S C -1.614 173.091 174.600 0.174 0.000 1.166 289 S CA -0.677 57.624 58.200 0.168 0.000 0.975 289 S CB 0.471 63.725 63.200 0.090 0.000 1.111 289 S HN 0.209 nan 8.310 nan 0.000 0.465 290 I N 4.654 125.362 120.570 0.230 0.000 2.495 290 I HA 0.344 4.514 4.170 -0.000 0.000 0.277 290 I C -0.281 175.977 176.117 0.235 0.000 1.045 290 I CA -0.827 60.590 61.300 0.195 0.000 1.135 290 I CB 1.793 39.934 38.000 0.235 0.000 1.241 290 I HN 0.311 nan 8.210 nan 0.000 0.469 291 V N 4.756 124.764 119.914 0.157 0.000 2.529 291 V HA -0.006 4.114 4.120 -0.000 0.000 0.292 291 V C 0.395 176.527 176.094 0.063 0.000 1.028 291 V CA 0.246 62.631 62.300 0.142 0.000 1.074 291 V CB 0.945 32.885 31.823 0.194 0.000 0.958 291 V HN 0.627 nan 8.190 nan 0.000 0.481 292 D N 4.406 124.878 120.400 0.120 0.000 2.479 292 D HA 0.396 5.036 4.640 -0.000 0.000 0.218 292 D C 0.866 177.167 176.300 0.002 0.000 1.131 292 D CA 0.059 54.115 54.000 0.094 0.000 0.916 292 D CB 1.610 42.541 40.800 0.219 0.000 1.022 292 D HN 0.582 nan 8.370 nan 0.000 0.515 293 A N 4.365 127.095 122.820 -0.150 0.000 1.933 293 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 293 A C 1.930 179.513 177.584 -0.002 0.000 1.175 293 A CA 1.152 53.133 52.037 -0.093 0.000 0.628 293 A CB -0.123 18.724 19.000 -0.256 0.000 0.814 293 A HN 0.513 nan 8.150 nan 0.000 0.444 294 K N -0.430 119.956 120.400 -0.024 0.000 2.442 294 K HA 0.094 4.414 4.320 -0.000 0.000 0.198 294 K C 1.158 177.751 176.600 -0.011 0.000 1.042 294 K CA 0.614 56.896 56.287 -0.009 0.000 0.958 294 K CB -0.194 32.294 32.500 -0.020 0.000 0.766 294 K HN 0.509 nan 8.250 nan 0.000 0.474 295 L N 0.457 121.673 121.223 -0.012 0.000 2.567 295 L HA 0.035 4.375 4.340 -0.000 0.000 0.225 295 L C 0.491 177.443 176.870 0.137 0.000 1.119 295 L CA 0.089 54.907 54.840 -0.035 0.000 0.871 295 L CB -0.194 41.702 42.059 -0.271 0.000 1.036 295 L HN -0.038 nan 8.230 nan 0.000 0.459 296 T N 2.023 116.658 114.554 0.134 0.000 2.916 296 T HA 0.171 4.521 4.350 -0.000 0.000 0.303 296 T C 0.279 175.034 174.700 0.093 0.000 1.025 296 T CA 0.091 62.274 62.100 0.138 0.000 1.142 296 T CB 0.829 69.763 68.868 0.110 0.000 0.947 296 T HN -0.003 nan 8.240 nan 0.000 0.544 297 K N 1.282 121.732 120.400 0.082 0.000 2.385 297 K HA 0.804 5.124 4.320 -0.000 0.000 0.248 297 K C -0.916 175.688 176.600 0.007 0.000 0.955 297 K CA -0.874 55.440 56.287 0.045 0.000 0.816 297 K CB 2.609 35.145 32.500 0.060 0.000 1.250 297 K HN 0.643 nan 8.250 nan 0.000 0.434 298 A N 2.433 125.246 122.820 -0.010 0.000 2.427 298 A HA 0.624 4.944 4.320 -0.000 0.000 0.298 298 A C -1.216 176.351 177.584 -0.030 0.000 1.036 298 A CA -0.697 51.317 52.037 -0.038 0.000 0.701 298 A CB 0.794 19.753 19.000 -0.068 0.000 1.250 298 A HN 0.560 nan 8.150 nan 0.000 0.412 299 L N 3.761 124.964 121.223 -0.033 0.000 2.387 299 L HA 0.537 4.877 4.340 -0.000 0.000 0.259 299 L C 1.184 178.033 176.870 -0.035 0.000 1.050 299 L CA 0.378 55.203 54.840 -0.026 0.000 0.922 299 L CB 0.592 42.641 42.059 -0.017 0.000 1.280 299 L HN 1.368 nan 8.230 nan 0.000 0.449 300 G N 2.978 111.754 108.800 -0.040 0.000 2.574 300 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.301 300 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.301 300 G C 0.758 175.617 174.900 -0.067 0.000 1.166 300 G CA 0.602 45.675 45.100 -0.045 0.000 0.971 300 G HN 0.780 nan 8.290 nan 0.000 0.542 301 N N 1.087 119.752 118.700 -0.058 0.000 2.336 301 N HA 0.171 4.911 4.740 -0.000 0.000 0.189 301 N C 0.968 176.436 175.510 -0.070 0.000 1.113 301 N CA 0.857 53.864 53.050 -0.071 0.000 0.858 301 N CB 0.179 38.639 38.487 -0.045 0.000 0.970 301 N HN 0.701 nan 8.380 nan 0.000 0.471 302 M N 1.923 121.488 119.600 -0.059 0.000 2.101 302 M HA 0.309 4.789 4.480 -0.000 0.000 0.340 302 M C -0.918 175.348 176.300 -0.057 0.000 1.057 302 M CA -0.779 54.492 55.300 -0.050 0.000 0.984 302 M CB 1.328 33.909 32.600 -0.032 0.000 1.560 302 M HN -0.014 nan 8.290 nan 0.000 0.435 303 V N 2.163 122.038 119.914 -0.065 0.000 3.074 303 V HA 0.745 4.865 4.120 -0.000 0.000 0.314 303 V C -1.401 174.659 176.094 -0.056 0.000 1.117 303 V CA -0.900 61.361 62.300 -0.065 0.000 1.014 303 V CB 2.170 33.933 31.823 -0.099 0.000 1.057 303 V HN 0.928 nan 8.190 nan 0.000 0.438 304 K N 1.697 122.072 120.400 -0.043 0.000 2.507 304 K HA 0.785 5.105 4.320 -0.000 0.000 0.252 304 K C -2.011 174.559 176.600 -0.050 0.000 0.943 304 K CA -0.525 55.716 56.287 -0.077 0.000 0.808 304 K CB 2.210 34.695 32.500 -0.024 0.000 1.142 304 K HN 0.766 nan 8.250 nan 0.000 0.426 305 V N 4.877 124.706 119.914 -0.141 0.000 2.656 305 V HA 0.536 4.656 4.120 -0.000 0.000 0.307 305 V C -1.073 174.901 176.094 -0.199 0.000 1.051 305 V CA -0.795 61.479 62.300 -0.044 0.000 0.893 305 V CB 1.476 33.301 31.823 0.003 0.000 0.999 305 V HN 0.600 nan 8.190 nan 0.000 0.426 306 F N 2.516 122.444 119.950 -0.038 0.000 2.458 306 F HA 0.813 5.340 4.527 -0.000 0.000 0.336 306 F C 0.400 176.147 175.800 -0.088 0.000 1.114 306 F CA -0.521 57.415 58.000 -0.107 0.000 0.987 306 F CB 2.057 40.939 39.000 -0.196 0.000 1.130 306 F HN 0.554 nan 8.300 nan 0.000 0.458 307 A N 3.655 126.518 122.820 0.071 0.000 2.385 307 A HA 0.597 4.917 4.320 -0.000 0.000 0.290 307 A C -1.546 176.153 177.584 0.192 0.000 1.094 307 A CA -0.688 51.426 52.037 0.129 0.000 0.729 307 A CB 0.327 19.402 19.000 0.125 0.000 1.194 307 A HN 0.805 nan 8.150 nan 0.000 0.442 308 W N 1.149 122.578 121.300 0.215 0.000 2.129 308 W HA 0.553 5.213 4.660 -0.000 0.000 0.349 308 W C 0.102 176.832 176.519 0.352 0.000 1.279 308 W CA 0.718 58.188 57.345 0.210 0.000 1.306 308 W CB 0.550 30.065 29.460 0.093 0.000 1.140 308 W HN 0.680 nan 8.180 nan 0.000 0.613 309 Y N -0.929 119.568 120.300 0.329 0.000 2.474 309 Y HA 0.217 4.767 4.550 -0.000 0.000 0.326 309 Y C -1.102 174.903 175.900 0.175 0.000 1.160 309 Y CA -1.660 56.571 58.100 0.218 0.000 1.056 309 Y CB 0.723 39.278 38.460 0.158 0.000 1.330 309 Y HN 0.258 nan 8.280 nan 0.000 0.447 310 D N 3.792 124.337 120.400 0.243 0.000 2.352 310 D HA 0.027 4.667 4.640 -0.000 0.000 0.245 310 D C 0.769 177.209 176.300 0.233 0.000 1.224 310 D CA 0.026 54.129 54.000 0.172 0.000 0.879 310 D CB 0.618 41.573 40.800 0.258 0.000 1.057 310 D HN 0.817 nan 8.370 nan 0.000 0.491 311 N N 3.312 122.063 118.700 0.086 0.000 2.364 311 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 311 N C 0.772 176.428 175.510 0.243 0.000 1.022 311 N CA 0.908 54.070 53.050 0.186 0.000 0.883 311 N CB 0.215 38.708 38.487 0.010 0.000 0.965 311 N HN 0.555 nan 8.380 nan 0.000 0.438 312 E N 0.012 120.371 120.200 0.266 0.000 2.052 312 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 312 E C 1.654 178.442 176.600 0.313 0.000 0.958 312 E CA 0.039 56.627 56.400 0.312 0.000 0.835 312 E CB -0.260 29.680 29.700 0.399 0.000 0.811 312 E HN 0.309 nan 8.360 nan 0.000 0.462 313 W N 1.636 123.011 121.300 0.124 0.000 2.381 313 W HA -0.089 4.571 4.660 -0.000 0.000 0.301 313 W C 2.025 178.555 176.519 0.018 0.000 1.205 313 W CA 1.763 59.080 57.345 -0.047 0.000 1.285 313 W CB -0.192 29.182 29.460 -0.143 0.000 1.133 313 W HN 0.157 nan 8.180 nan 0.000 0.521 314 G N -0.564 108.392 108.800 0.261 0.000 2.421 314 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.216 314 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.216 314 G C 1.262 176.212 174.900 0.083 0.000 1.171 314 G CA 1.176 46.377 45.100 0.168 0.000 0.775 314 G HN 0.371 nan 8.290 nan 0.000 0.543 315 Y N 2.024 122.357 120.300 0.054 0.000 2.181 315 Y HA 0.010 4.560 4.550 -0.000 0.000 0.288 315 Y C 2.927 178.784 175.900 -0.072 0.000 1.146 315 Y CA 1.333 59.443 58.100 0.018 0.000 1.164 315 Y CB -0.343 38.164 38.460 0.077 0.000 0.982 315 Y HN 0.250 nan 8.280 nan 0.000 0.515 316 A N 0.366 123.133 122.820 -0.089 0.000 1.933 316 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 316 A C 2.153 179.494 177.584 -0.405 0.000 1.175 316 A CA 1.807 53.685 52.037 -0.266 0.000 0.628 316 A CB -0.803 18.005 19.000 -0.320 0.000 0.814 316 A HN 0.624 nan 8.150 nan 0.000 0.444 317 N N -0.556 117.876 118.700 -0.446 0.000 2.166 317 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 317 N C 1.808 177.134 175.510 -0.306 0.000 1.019 317 N CA 0.996 53.811 53.050 -0.392 0.000 0.856 317 N CB -0.224 38.056 38.487 -0.345 0.000 0.993 317 N HN 0.306 nan 8.380 nan 0.000 0.426 318 R N 0.870 121.181 120.500 -0.315 0.000 2.075 318 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 318 R C 2.299 178.382 176.300 -0.363 0.000 1.126 318 R CA 0.444 56.352 56.100 -0.320 0.000 0.963 318 R CB -1.114 28.992 30.300 -0.323 0.000 0.858 318 R HN 0.109 nan 8.270 nan 0.000 0.435 319 V N 1.453 121.091 119.914 -0.460 0.000 2.287 319 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 319 V C 2.553 178.501 176.094 -0.242 0.000 1.053 319 V CA 1.960 64.051 62.300 -0.348 0.000 1.027 319 V CB -0.941 30.700 31.823 -0.303 0.000 0.646 319 V HN 0.313 nan 8.190 nan 0.000 0.447 320 A N -0.141 122.533 122.820 -0.243 0.000 1.902 320 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 320 A C 1.988 179.464 177.584 -0.180 0.000 1.181 320 A CA 2.041 53.959 52.037 -0.198 0.000 0.623 320 A CB -0.644 18.224 19.000 -0.220 0.000 0.818 320 A HN 0.540 nan 8.150 nan 0.000 0.443 321 D N -0.485 119.796 120.400 -0.199 0.000 2.117 321 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 321 D C 1.809 178.005 176.300 -0.172 0.000 0.987 321 D CA 1.278 55.170 54.000 -0.180 0.000 0.829 321 D CB -0.392 40.289 40.800 -0.199 0.000 0.961 321 D HN 0.349 nan 8.370 nan 0.000 0.460 322 L N 0.476 121.584 121.223 -0.192 0.000 2.093 322 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 322 L C 2.165 178.923 176.870 -0.187 0.000 1.085 322 L CA 1.160 55.883 54.840 -0.195 0.000 0.755 322 L CB -0.445 41.494 42.059 -0.200 0.000 0.904 322 L HN -0.131 nan 8.230 nan 0.000 0.435 323 V N -0.050 119.768 119.914 -0.160 0.000 2.287 323 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 323 V C 2.534 178.563 176.094 -0.109 0.000 1.053 323 V CA 2.126 64.348 62.300 -0.130 0.000 1.027 323 V CB -0.639 31.118 31.823 -0.110 0.000 0.646 323 V HN 0.509 nan 8.190 nan 0.000 0.447 324 E N -0.383 119.754 120.200 -0.105 0.000 2.106 324 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 324 E C 2.131 178.692 176.600 -0.064 0.000 0.984 324 E CA 1.262 57.616 56.400 -0.078 0.000 0.806 324 E CB -0.200 29.452 29.700 -0.079 0.000 0.750 324 E HN 0.447 nan 8.360 nan 0.000 0.458 325 L N 0.795 121.966 121.223 -0.086 0.000 2.017 325 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 325 L C 2.240 179.073 176.870 -0.062 0.000 1.073 325 L CA 1.379 56.183 54.840 -0.061 0.000 0.745 325 L CB -0.394 41.617 42.059 -0.081 0.000 0.894 325 L HN -0.094 nan 8.230 nan 0.000 0.432 326 V N -0.228 119.593 119.914 -0.155 0.000 2.343 326 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 326 V C 2.596 178.700 176.094 0.016 0.000 1.051 326 V CA 2.062 64.293 62.300 -0.116 0.000 1.036 326 V CB -0.572 31.139 31.823 -0.186 0.000 0.654 326 V HN 0.452 nan 8.190 nan 0.000 0.451 327 L N -0.607 120.607 121.223 -0.015 0.000 2.046 327 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 327 L C 2.712 179.596 176.870 0.024 0.000 1.077 327 L CA 1.787 56.630 54.840 0.004 0.000 0.747 327 L CB -0.552 41.498 42.059 -0.015 0.000 0.896 327 L HN 0.231 nan 8.230 nan 0.000 0.432 328 R N 0.156 120.670 120.500 0.024 0.000 2.081 328 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 328 R C 2.027 178.363 176.300 0.059 0.000 1.131 328 R CA 1.131 57.251 56.100 0.034 0.000 0.960 328 R CB 0.136 30.454 30.300 0.031 0.000 0.856 328 R HN 0.096 nan 8.270 nan 0.000 0.436 329 K N -0.268 120.194 120.400 0.103 0.000 2.418 329 K HA 0.161 4.481 4.320 -0.000 0.000 0.195 329 K C 0.650 177.312 176.600 0.105 0.000 1.035 329 K CA 0.852 57.218 56.287 0.132 0.000 1.003 329 K CB 0.522 33.181 32.500 0.265 0.000 0.793 329 K HN 0.429 nan 8.250 nan 0.000 0.494 330 G N 0.000 108.856 108.800 0.093 0.000 5.446 330 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 330 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 330 G CA 0.000 45.140 45.100 0.067 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925