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 1bag_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTAPSIKSGT ILHAWNWSFN TLKHNMKDIH DAGYTAIQTS PINQVKEGNQ DATA SEQUENCE GDKSMSNWYW LYQPTSYQIG NRYLGTEQEF KEMCAAAEEY GIKVIVDAVI DATA SEQUENCE NHTTFDYAAI SNEVKSIPNW THGNTQIKNW SDRWDVTQNS LLGLYDWNTQ DATA SEQUENCE NTQVQSYLKR FLERALNDGA DGFRFDAAKH IELPDDGSYG SQFWPNITNT DATA SEQUENCE SAEFQYGQIL QDSASRDAAY ANYMDVTASN YGHSIRSALK NRNLGVSNIS DATA SEQUENCE HYASDVSADK LVTWVESHDT YANDDEESTW MSDDDIRLGW AVIASRSGST DATA SEQUENCE PLFFSRPEGG GNGVRFPGKS QIGDRGSALF EDQAITAVNR FHNVMAGQPE DATA SEQUENCE ELSNPNGNNQ IFMNQRGSHG VVLANAGSSS VSINTATKLP DGRYDNKAGA DATA SEQUENCE GSFQVNDGKL TGTINARSVA VLYPD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.849 176.870 -0.035 0.000 1.165 1 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 1 L CB 0.000 41.990 42.059 -0.114 0.000 0.961 2 T N 0.693 115.261 114.554 0.024 0.000 3.186 2 T HA 0.786 5.135 4.350 -0.001 0.000 0.320 2 T C -0.288 174.438 174.700 0.044 0.000 0.955 2 T CA 0.077 62.217 62.100 0.068 0.000 1.030 2 T CB 1.599 70.552 68.868 0.142 0.000 1.013 2 T HN 0.299 nan 8.240 nan 0.000 0.454 3 A N 4.362 127.201 122.820 0.033 0.000 2.366 3 A HA 0.589 4.909 4.320 -0.001 0.000 0.249 3 A C -0.699 176.890 177.584 0.009 0.000 1.084 3 A CA -1.213 50.833 52.037 0.014 0.000 0.794 3 A CB -0.003 19.008 19.000 0.017 0.000 1.034 3 A HN 0.581 nan 8.150 nan 0.000 0.491 4 P HA -0.018 nan 4.420 nan 0.000 0.231 4 P C -0.019 177.278 177.300 -0.005 0.000 1.158 4 P CA 1.384 64.483 63.100 -0.002 0.000 0.763 4 P CB -0.146 31.548 31.700 -0.010 0.000 0.805 5 S N -2.429 113.262 115.700 -0.015 0.000 2.567 5 S HA 0.339 4.809 4.470 -0.001 0.000 0.270 5 S C 0.659 175.215 174.600 -0.073 0.000 1.152 5 S CA -0.851 57.333 58.200 -0.028 0.000 0.835 5 S CB 0.236 63.423 63.200 -0.021 0.000 1.115 5 S HN -0.190 nan 8.310 nan 0.000 0.459 6 I N 0.687 121.188 120.570 -0.115 0.000 2.264 6 I HA -0.187 3.983 4.170 -0.001 0.000 0.248 6 I C 2.557 178.407 176.117 -0.446 0.000 1.111 6 I CA 1.637 62.783 61.300 -0.257 0.000 1.382 6 I CB -0.293 37.531 38.000 -0.293 0.000 1.060 6 I HN 0.749 nan 8.210 nan 0.000 0.418 7 K N 0.957 121.115 120.400 -0.402 0.000 2.209 7 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 7 K C 1.729 178.239 176.600 -0.150 0.000 1.048 7 K CA 1.394 57.480 56.287 -0.334 0.000 0.940 7 K CB -0.123 32.315 32.500 -0.103 0.000 0.729 7 K HN 0.099 nan 8.250 nan 0.000 0.451 8 S N -0.448 115.203 115.700 -0.082 0.000 2.577 8 S HA 0.289 4.758 4.470 -0.001 0.000 0.219 8 S C 0.506 175.167 174.600 0.100 0.000 0.962 8 S CA -0.017 58.186 58.200 0.005 0.000 0.921 8 S CB 0.762 63.948 63.200 -0.023 0.000 0.789 8 S HN 0.480 nan 8.310 nan 0.000 0.497 9 G N 1.245 110.050 108.800 0.008 0.000 3.075 9 G HA2 0.574 4.533 3.960 -0.001 0.000 0.253 9 G HA3 0.574 4.533 3.960 -0.001 0.000 0.253 9 G C -0.617 174.200 174.900 -0.138 0.000 1.353 9 G CA -0.567 44.536 45.100 0.005 0.000 1.051 9 G HN 0.258 nan 8.290 nan 0.000 0.553 10 T N -1.500 113.015 114.554 -0.065 0.000 2.823 10 T HA 0.679 5.028 4.350 -0.001 0.000 0.279 10 T C -0.290 174.579 174.700 0.281 0.000 0.998 10 T CA -0.516 61.627 62.100 0.071 0.000 0.994 10 T CB 1.326 70.331 68.868 0.228 0.000 0.960 10 T HN 0.342 nan 8.240 nan 0.000 0.448 11 I N 3.327 124.062 120.570 0.275 0.000 2.359 11 I HA 0.370 4.539 4.170 -0.001 0.000 0.294 11 I C -0.362 175.876 176.117 0.202 0.000 0.987 11 I CA -1.226 60.200 61.300 0.209 0.000 1.225 11 I CB 1.610 39.691 38.000 0.136 0.000 1.366 11 I HN 0.523 nan 8.210 nan 0.000 0.466 12 L N 6.777 127.949 121.223 -0.086 0.000 2.265 12 L HA 0.289 4.628 4.340 -0.001 0.000 0.288 12 L C -0.086 176.694 176.870 -0.150 0.000 1.058 12 L CA 0.125 54.732 54.840 -0.389 0.000 0.809 12 L CB 0.432 41.823 42.059 -1.115 0.000 1.179 12 L HN 0.534 nan 8.230 nan 0.000 0.429 13 H N 5.265 124.263 119.070 -0.119 0.000 2.969 13 H HA 0.397 4.952 4.556 -0.001 0.000 0.269 13 H C -0.109 175.040 175.328 -0.298 0.000 1.223 13 H CA -0.459 55.555 56.048 -0.057 0.000 1.400 13 H CB 0.800 30.666 29.762 0.173 0.000 1.500 13 H HN 0.916 nan 8.280 nan 0.000 0.486 14 A N 5.886 128.411 122.820 -0.491 0.000 3.026 14 A HA -0.084 4.236 4.320 -0.001 0.000 0.272 14 A C -0.212 176.982 177.584 -0.651 0.000 1.782 14 A CA -0.531 50.741 52.037 -1.276 0.000 1.451 14 A CB -1.047 17.130 19.000 -1.373 0.000 1.081 14 A HN 0.803 nan 8.150 nan 0.000 0.611 15 W N 2.677 123.560 121.300 -0.695 0.000 2.591 15 W HA 0.148 4.807 4.660 -0.000 0.000 0.330 15 W C 0.119 176.649 176.519 0.018 0.000 1.435 15 W CA 0.800 57.887 57.345 -0.429 0.000 1.350 15 W CB -0.350 28.824 29.460 -0.478 0.000 1.434 15 W HN 0.793 nan 8.180 nan 0.000 0.553 16 N N 2.801 121.294 118.700 -0.344 0.000 2.850 16 N HA -0.224 4.516 4.740 -0.001 0.000 0.249 16 N C -1.119 174.400 175.510 0.015 0.000 1.060 16 N CA 1.278 54.143 53.050 -0.307 0.000 0.825 16 N CB -1.865 36.263 38.487 -0.598 0.000 1.132 16 N HN 0.418 nan 8.380 nan 0.000 0.564 17 W N 2.294 123.467 121.300 -0.212 0.000 2.287 17 W HA 0.424 5.083 4.660 -0.002 0.000 0.313 17 W C 1.139 177.562 176.519 -0.160 0.000 1.267 17 W CA -0.940 56.310 57.345 -0.158 0.000 1.201 17 W CB 0.185 29.565 29.460 -0.132 0.000 1.196 17 W HN 0.074 nan 8.180 nan 0.000 0.536 18 S N 1.899 117.614 115.700 0.024 0.000 2.600 18 S HA 0.170 4.640 4.470 -0.001 0.000 0.265 18 S C 0.919 175.520 174.600 0.002 0.000 1.325 18 S CA -0.460 57.660 58.200 -0.134 0.000 1.002 18 S CB 0.589 63.721 63.200 -0.112 0.000 0.921 18 S HN 0.291 nan 8.310 nan 0.000 0.554 19 F N 1.278 121.296 119.950 0.113 0.000 2.126 19 F HA -0.081 4.446 4.527 0.000 0.000 0.299 19 F C 2.390 178.202 175.800 0.019 0.000 1.096 19 F CA 1.035 59.095 58.000 0.100 0.000 1.255 19 F CB -1.460 37.620 39.000 0.134 0.000 0.997 19 F HN 0.515 nan 8.300 nan 0.000 0.479 20 N N -0.337 118.453 118.700 0.150 0.000 2.142 20 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 20 N C 1.912 177.393 175.510 -0.048 0.000 1.023 20 N CA 1.771 54.809 53.050 -0.020 0.000 0.852 20 N CB -0.860 37.659 38.487 0.053 0.000 0.998 20 N HN 0.235 nan 8.380 nan 0.000 0.424 21 T N 2.229 116.834 114.554 0.084 0.000 2.708 21 T HA -0.007 4.343 4.350 -0.001 0.000 0.266 21 T C 2.158 176.948 174.700 0.149 0.000 1.037 21 T CA 0.530 62.694 62.100 0.106 0.000 1.146 21 T CB -0.231 68.629 68.868 -0.014 0.000 0.865 21 T HN 0.115 nan 8.240 nan 0.000 0.435 22 L N 0.791 122.143 121.223 0.215 0.000 1.971 22 L HA -0.205 4.134 4.340 -0.001 0.000 0.215 22 L C 2.702 179.639 176.870 0.113 0.000 1.072 22 L CA 1.843 56.830 54.840 0.244 0.000 0.758 22 L CB -0.490 41.702 42.059 0.222 0.000 0.889 22 L HN 0.255 nan 8.230 nan 0.000 0.433 23 K N -0.544 119.861 120.400 0.009 0.000 2.089 23 K HA -0.272 4.048 4.320 -0.001 0.000 0.210 23 K C 1.871 178.437 176.600 -0.056 0.000 1.048 23 K CA 2.120 58.357 56.287 -0.082 0.000 0.926 23 K CB -0.227 32.144 32.500 -0.215 0.000 0.714 23 K HN 0.484 nan 8.250 nan 0.000 0.448 24 H N -0.839 118.280 119.070 0.082 0.000 2.462 24 H HA 0.081 4.637 4.556 -0.001 0.000 0.292 24 H C 0.778 176.144 175.328 0.064 0.000 1.049 24 H CA 0.806 56.891 56.048 0.062 0.000 1.334 24 H CB 0.236 30.021 29.762 0.038 0.000 1.404 24 H HN 0.253 nan 8.280 nan 0.000 0.544 25 N N 0.307 119.122 118.700 0.191 0.000 2.320 25 N HA 0.020 4.759 4.740 -0.001 0.000 0.237 25 N C 0.747 176.344 175.510 0.145 0.000 1.129 25 N CA 0.046 53.207 53.050 0.186 0.000 0.854 25 N CB 0.571 39.199 38.487 0.234 0.000 1.083 25 N HN 0.315 nan 8.380 nan 0.000 0.504 26 M N 0.576 120.210 119.600 0.057 0.000 2.156 26 M HA -0.072 4.407 4.480 -0.001 0.000 0.264 26 M C 2.152 178.261 176.300 -0.318 0.000 1.067 26 M CA 1.230 56.497 55.300 -0.055 0.000 1.131 26 M CB -0.556 32.035 32.600 -0.015 0.000 1.368 26 M HN 0.145 nan 8.290 nan 0.000 0.416 27 K N 0.282 120.426 120.400 -0.427 0.000 2.057 27 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 27 K C 1.415 177.930 176.600 -0.141 0.000 1.049 27 K CA 1.545 57.483 56.287 -0.581 0.000 0.931 27 K CB 0.016 32.363 32.500 -0.254 0.000 0.714 27 K HN 0.189 nan 8.250 nan 0.000 0.440 28 D N 0.964 121.372 120.400 0.013 0.000 2.104 28 D HA -0.168 4.471 4.640 -0.001 0.000 0.194 28 D C 1.989 178.424 176.300 0.225 0.000 0.994 28 D CA 1.332 55.408 54.000 0.127 0.000 0.830 28 D CB -0.178 40.759 40.800 0.228 0.000 0.959 28 D HN 0.322 nan 8.370 nan 0.000 0.452 29 I N 0.368 121.122 120.570 0.308 0.000 2.361 29 I HA -0.276 3.894 4.170 -0.001 0.000 0.251 29 I C 2.387 178.690 176.117 0.310 0.000 1.133 29 I CA 0.971 62.510 61.300 0.399 0.000 1.413 29 I CB -0.275 37.854 38.000 0.215 0.000 1.073 29 I HN 0.065 nan 8.210 nan 0.000 0.424 30 H N 1.252 120.359 119.070 0.062 0.000 2.326 30 H HA -0.165 4.391 4.556 0.000 0.000 0.301 30 H C 1.782 177.135 175.328 0.042 0.000 1.081 30 H CA 1.902 57.974 56.048 0.040 0.000 1.334 30 H CB -0.103 29.623 29.762 -0.060 0.000 1.385 30 H HN 0.164 nan 8.280 nan 0.000 0.504 31 D N 0.401 120.758 120.400 -0.071 0.000 2.123 31 D HA -0.114 4.526 4.640 -0.001 0.000 0.196 31 D C 2.041 178.261 176.300 -0.134 0.000 0.992 31 D CA 1.477 55.401 54.000 -0.127 0.000 0.833 31 D CB -0.698 40.087 40.800 -0.025 0.000 0.954 31 D HN 0.567 nan 8.370 nan 0.000 0.455 32 A N -0.253 122.522 122.820 -0.075 0.000 2.216 32 A HA 0.274 4.594 4.320 -0.001 0.000 0.214 32 A C 1.733 179.118 177.584 -0.331 0.000 1.160 32 A CA 1.362 53.304 52.037 -0.158 0.000 0.725 32 A CB -0.458 18.524 19.000 -0.030 0.000 0.784 32 A HN 0.311 nan 8.150 nan 0.000 0.472 33 G N -2.568 106.078 108.800 -0.256 0.000 2.149 33 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.235 33 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.235 33 G C -0.205 174.529 174.900 -0.276 0.000 1.018 33 G CA 0.191 45.139 45.100 -0.255 0.000 0.728 33 G HN 0.432 nan 8.290 nan 0.000 0.508 34 Y N -0.218 120.102 120.300 0.032 0.000 2.310 34 Y HA 0.551 5.100 4.550 -0.001 0.000 0.326 34 Y C 1.855 177.788 175.900 0.055 0.000 1.151 34 Y CA 0.346 58.476 58.100 0.051 0.000 1.195 34 Y CB 1.647 40.133 38.460 0.043 0.000 1.210 34 Y HN 0.043 nan 8.280 nan 0.000 0.483 35 T N 0.960 115.626 114.554 0.188 0.000 3.040 35 T HA 0.387 4.737 4.350 -0.001 0.000 0.252 35 T C 0.382 175.140 174.700 0.097 0.000 1.064 35 T CA 0.721 62.889 62.100 0.115 0.000 1.110 35 T CB 0.124 69.023 68.868 0.051 0.000 0.921 35 T HN 0.663 nan 8.240 nan 0.000 0.480 36 A N 0.473 123.354 122.820 0.100 0.000 2.527 36 A HA 0.836 5.155 4.320 -0.001 0.000 0.293 36 A C -1.579 176.034 177.584 0.048 0.000 1.117 36 A CA -0.745 51.329 52.037 0.061 0.000 0.723 36 A CB 1.280 20.297 19.000 0.029 0.000 1.313 36 A HN 0.282 nan 8.150 nan 0.000 0.411 37 I N 0.332 120.916 120.570 0.024 0.000 2.647 37 I HA 0.399 4.569 4.170 -0.001 0.000 0.295 37 I C -0.386 175.758 176.117 0.044 0.000 1.078 37 I CA -0.329 60.952 61.300 -0.031 0.000 1.048 37 I CB 2.292 40.249 38.000 -0.072 0.000 1.239 37 I HN 0.739 nan 8.210 nan 0.000 0.421 38 Q N 4.415 124.257 119.800 0.069 0.000 2.322 38 Q HA 0.447 4.787 4.340 -0.001 0.000 0.265 38 Q C -0.621 175.511 176.000 0.220 0.000 0.985 38 Q CA -0.618 55.290 55.803 0.174 0.000 0.849 38 Q CB 1.925 30.776 28.738 0.188 0.000 1.274 38 Q HN 0.809 nan 8.270 nan 0.000 0.449 39 T N 0.035 114.734 114.554 0.241 0.000 2.862 39 T HA 0.527 4.877 4.350 -0.001 0.000 0.276 39 T C 0.365 175.239 174.700 0.290 0.000 0.974 39 T CA -0.632 61.626 62.100 0.264 0.000 0.966 39 T CB 1.435 70.536 68.868 0.388 0.000 1.072 39 T HN 0.416 nan 8.240 nan 0.000 0.538 40 S N 1.500 117.331 115.700 0.218 0.000 2.681 40 S HA 0.448 4.917 4.470 -0.001 0.000 0.270 40 S C -2.469 172.201 174.600 0.116 0.000 1.209 40 S CA -1.025 57.266 58.200 0.151 0.000 0.988 40 S CB 0.118 63.320 63.200 0.004 0.000 1.006 40 S HN 0.608 nan 8.310 nan 0.000 0.558 41 P HA 0.057 nan 4.420 nan 0.000 0.260 41 P C 0.508 177.852 177.300 0.073 0.000 1.185 41 P CA 0.333 63.434 63.100 0.001 0.000 0.763 41 P CB -0.103 31.484 31.700 -0.188 0.000 0.776 42 I N 0.893 121.554 120.570 0.150 0.000 3.684 42 I HA 0.043 4.212 4.170 -0.001 0.000 0.304 42 I C 0.771 176.960 176.117 0.119 0.000 1.278 42 I CA -0.095 61.312 61.300 0.178 0.000 1.272 42 I CB -0.487 37.443 38.000 -0.117 0.000 1.029 42 I HN 0.170 nan 8.210 nan 0.000 0.458 43 N N 1.827 120.560 118.700 0.056 0.000 2.447 43 N HA 0.077 4.816 4.740 -0.001 0.000 0.271 43 N C -0.494 174.967 175.510 -0.082 0.000 1.226 43 N CA -0.541 52.480 53.050 -0.049 0.000 0.980 43 N CB 0.603 38.900 38.487 -0.317 0.000 1.206 43 N HN 0.312 nan 8.380 nan 0.000 0.558 44 Q N 0.375 120.101 119.800 -0.124 0.000 2.286 44 Q HA 0.251 4.591 4.340 -0.001 0.000 0.267 44 Q C -0.360 175.558 176.000 -0.136 0.000 1.028 44 Q CA -0.457 55.281 55.803 -0.109 0.000 0.901 44 Q CB 0.439 29.113 28.738 -0.105 0.000 1.183 44 Q HN 0.526 nan 8.270 nan 0.000 0.392 45 V N 0.932 120.804 119.914 -0.070 0.000 3.158 45 V HA 0.533 4.652 4.120 -0.001 0.000 0.315 45 V C -0.687 175.400 176.094 -0.011 0.000 1.148 45 V CA -1.220 61.069 62.300 -0.018 0.000 1.042 45 V CB 1.686 33.559 31.823 0.084 0.000 1.101 45 V HN 0.761 nan 8.190 nan 0.000 0.448 46 K N 1.185 121.610 120.400 0.041 0.000 2.278 46 K HA 0.224 4.544 4.320 -0.001 0.000 0.289 46 K C -0.015 176.541 176.600 -0.075 0.000 1.080 46 K CA 0.101 56.371 56.287 -0.028 0.000 0.934 46 K CB 0.110 32.626 32.500 0.027 0.000 1.093 46 K HN 0.820 nan 8.250 nan 0.000 0.459 47 E N 3.446 123.532 120.200 -0.190 0.000 1.842 47 E HA 0.040 4.390 4.350 -0.001 0.000 0.278 47 E C 0.580 176.826 176.600 -0.590 0.000 1.171 47 E CA -0.480 55.756 56.400 -0.273 0.000 1.127 47 E CB 0.413 29.890 29.700 -0.372 0.000 1.100 47 E HN 0.742 nan 8.360 nan 0.000 0.456 48 G N 1.769 109.779 108.800 -1.317 0.000 2.712 48 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.258 48 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.258 48 G C 0.344 174.651 174.900 -0.988 0.000 1.241 48 G CA -0.598 43.400 45.100 -1.837 0.000 0.923 48 G HN 0.571 nan 8.290 nan 0.000 0.548 49 N N -1.042 117.366 118.700 -0.486 0.000 2.707 49 N HA -0.189 4.551 4.740 -0.001 0.000 0.253 49 N C 0.781 176.204 175.510 -0.144 0.000 0.998 49 N CA 1.404 54.385 53.050 -0.114 0.000 0.751 49 N CB -0.723 37.822 38.487 0.098 0.000 0.920 49 N HN 0.707 nan 8.380 nan 0.000 0.539 50 Q N -1.609 118.076 119.800 -0.192 0.000 2.457 50 Q HA -0.201 4.139 4.340 -0.001 0.000 0.283 50 Q C 1.029 176.932 176.000 -0.162 0.000 1.234 50 Q CA 2.080 57.789 55.803 -0.156 0.000 0.877 50 Q CB -1.661 27.022 28.738 -0.090 0.000 1.250 50 Q HN 0.976 nan 8.270 nan 0.000 0.481 51 G N -0.366 108.302 108.800 -0.221 0.000 2.166 51 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.260 51 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.260 51 G C -0.065 174.796 174.900 -0.065 0.000 0.986 51 G CA 0.391 45.371 45.100 -0.200 0.000 0.683 51 G HN 0.688 nan 8.290 nan 0.000 0.527 52 D N -0.117 120.267 120.400 -0.026 0.000 2.525 52 D HA 0.228 4.868 4.640 -0.001 0.000 0.235 52 D C 1.531 177.884 176.300 0.087 0.000 1.137 52 D CA 0.219 54.231 54.000 0.021 0.000 0.868 52 D CB 0.551 41.364 40.800 0.023 0.000 1.180 52 D HN 0.079 nan 8.370 nan 0.000 0.465 53 K N 1.739 122.175 120.400 0.060 0.000 2.444 53 K HA 0.069 4.388 4.320 -0.001 0.000 0.193 53 K C 0.145 176.753 176.600 0.013 0.000 1.024 53 K CA -0.020 56.306 56.287 0.065 0.000 1.077 53 K CB -0.096 32.425 32.500 0.034 0.000 0.833 53 K HN 0.294 nan 8.250 nan 0.000 0.517 54 S N 1.881 117.587 115.700 0.010 0.000 2.552 54 S HA -0.041 4.429 4.470 -0.001 0.000 0.289 54 S C 1.323 175.873 174.600 -0.084 0.000 1.304 54 S CA -0.191 58.001 58.200 -0.014 0.000 1.063 54 S CB 0.540 63.746 63.200 0.010 0.000 0.848 54 S HN 0.142 nan 8.310 nan 0.000 0.499 55 M N 3.832 123.366 119.600 -0.110 0.000 2.260 55 M HA -0.142 4.337 4.480 -0.001 0.000 0.261 55 M C 2.096 178.088 176.300 -0.514 0.000 1.066 55 M CA 1.545 56.723 55.300 -0.203 0.000 1.082 55 M CB -0.889 31.710 32.600 -0.003 0.000 1.388 55 M HN 0.795 nan 8.290 nan 0.000 0.419 56 S N -0.954 114.338 115.700 -0.679 0.000 2.507 56 S HA -0.048 4.421 4.470 -0.001 0.000 0.235 56 S C 1.463 176.012 174.600 -0.085 0.000 0.988 56 S CA 1.030 58.845 58.200 -0.641 0.000 0.944 56 S CB -0.688 62.390 63.200 -0.203 0.000 0.762 56 S HN 0.538 nan 8.310 nan 0.000 0.526 57 N N 1.408 120.025 118.700 -0.138 0.000 2.322 57 N HA 0.066 4.806 4.740 -0.001 0.000 0.194 57 N C 1.328 176.514 175.510 -0.540 0.000 1.126 57 N CA 0.540 53.416 53.050 -0.290 0.000 0.845 57 N CB -0.321 38.164 38.487 -0.004 0.000 0.976 57 N HN 0.801 nan 8.380 nan 0.000 0.475 58 W N 1.972 123.098 121.300 -0.290 0.000 2.292 58 W HA -0.311 4.348 4.660 -0.001 0.000 0.304 58 W C 1.244 177.720 176.519 -0.072 0.000 1.228 58 W CA 0.745 57.960 57.345 -0.216 0.000 1.241 58 W CB -1.507 27.968 29.460 0.025 0.000 1.142 58 W HN 0.191 nan 8.180 nan 0.000 0.520 59 Y N -1.914 117.665 120.300 -1.202 0.000 2.483 59 Y HA -0.035 4.514 4.550 -0.000 0.000 0.291 59 Y C 1.941 177.582 175.900 -0.433 0.000 1.143 59 Y CA 0.631 58.077 58.100 -1.090 0.000 1.289 59 Y CB -1.704 35.920 38.460 -1.395 0.000 0.983 59 Y HN -0.100 nan 8.280 nan 0.000 0.556 60 W N 0.585 121.477 121.300 -0.680 0.000 2.525 60 W HA 0.031 4.690 4.660 -0.001 0.000 0.259 60 W C 1.421 177.851 176.519 -0.149 0.000 1.253 60 W CA 0.347 57.487 57.345 -0.342 0.000 1.262 60 W CB -0.177 29.063 29.460 -0.367 0.000 1.122 60 W HN 0.104 nan 8.180 nan 0.000 0.607 61 L N -0.695 120.501 121.223 -0.045 0.000 2.622 61 L HA -0.124 4.216 4.340 -0.001 0.000 0.233 61 L C 0.518 177.253 176.870 -0.225 0.000 1.156 61 L CA 0.785 55.551 54.840 -0.122 0.000 0.866 61 L CB -0.355 41.557 42.059 -0.246 0.000 0.980 61 L HN 0.098 nan 8.230 nan 0.000 0.448 62 Y N -1.393 119.007 120.300 0.167 0.000 2.681 62 Y HA 0.253 4.802 4.550 -0.000 0.000 0.267 62 Y C 0.491 176.576 175.900 0.308 0.000 1.166 62 Y CA -0.315 57.938 58.100 0.256 0.000 1.209 62 Y CB 0.416 39.068 38.460 0.320 0.000 1.161 62 Y HN 0.085 nan 8.280 nan 0.000 0.534 63 Q N 1.510 121.505 119.800 0.324 0.000 2.788 63 Q HA 0.282 4.621 4.340 -0.001 0.000 0.261 63 Q C -2.694 173.409 176.000 0.172 0.000 1.029 63 Q CA -2.126 53.877 55.803 0.335 0.000 0.848 63 Q CB 1.294 30.286 28.738 0.422 0.000 1.185 63 Q HN 0.073 nan 8.270 nan 0.000 0.482 64 P HA -0.027 nan 4.420 nan 0.000 0.269 64 P C 0.475 177.707 177.300 -0.113 0.000 1.209 64 P CA 0.277 63.295 63.100 -0.138 0.000 0.776 64 P CB 1.086 32.569 31.700 -0.363 0.000 0.876 65 T N -2.328 112.116 114.554 -0.183 0.000 2.987 65 T HA 0.232 4.582 4.350 -0.001 0.000 0.248 65 T C 0.521 175.120 174.700 -0.169 0.000 0.997 65 T CA 0.235 62.234 62.100 -0.169 0.000 1.013 65 T CB -0.109 68.667 68.868 -0.154 0.000 1.077 65 T HN 0.538 nan 8.240 nan 0.000 0.483 66 S N -0.336 115.252 115.700 -0.187 0.000 2.565 66 S HA 0.553 5.023 4.470 -0.001 0.000 0.269 66 S C -1.413 173.065 174.600 -0.203 0.000 1.153 66 S CA -0.917 57.258 58.200 -0.042 0.000 0.835 66 S CB 0.674 63.867 63.200 -0.012 0.000 1.122 66 S HN 0.117 nan 8.310 nan 0.000 0.462 67 Y N 1.216 121.506 120.300 -0.016 0.000 2.718 67 Y HA 0.345 4.894 4.550 -0.002 0.000 0.322 67 Y C 1.023 176.859 175.900 -0.107 0.000 1.122 67 Y CA -0.369 57.559 58.100 -0.287 0.000 1.348 67 Y CB -0.017 38.069 38.460 -0.624 0.000 1.174 67 Y HN 0.463 nan 8.280 nan 0.000 0.523 68 Q N 0.589 120.408 119.800 0.032 0.000 2.306 68 Q HA 0.336 4.675 4.340 -0.001 0.000 0.241 68 Q C -0.067 175.977 176.000 0.073 0.000 0.948 68 Q CA -0.332 55.514 55.803 0.073 0.000 0.886 68 Q CB 2.109 30.868 28.738 0.035 0.000 1.227 68 Q HN 0.388 nan 8.270 nan 0.000 0.457 69 I N 0.326 120.952 120.570 0.093 0.000 2.440 69 I HA 0.512 4.682 4.170 -0.001 0.000 0.294 69 I C 0.538 176.685 176.117 0.050 0.000 0.995 69 I CA 0.109 61.447 61.300 0.062 0.000 1.306 69 I CB 1.353 39.342 38.000 -0.018 0.000 1.407 69 I HN 0.700 nan 8.210 nan 0.000 0.501 70 G N 4.313 113.167 108.800 0.091 0.000 2.885 70 G HA2 0.025 3.984 3.960 -0.001 0.000 0.685 70 G HA3 0.025 3.984 3.960 -0.001 0.000 0.685 70 G C -1.481 173.462 174.900 0.072 0.000 1.216 70 G CA -0.819 44.370 45.100 0.148 0.000 0.790 70 G HN 1.075 nan 8.290 nan 0.000 0.631 71 N N -0.633 118.100 118.700 0.056 0.000 2.823 71 N HA 0.537 5.277 4.740 -0.001 0.000 0.251 71 N C 0.881 176.316 175.510 -0.125 0.000 1.392 71 N CA -0.360 52.660 53.050 -0.049 0.000 0.864 71 N CB 1.154 39.630 38.487 -0.017 0.000 1.481 71 N HN 0.678 nan 8.380 nan 0.000 0.508 72 R N -0.490 119.846 120.500 -0.273 0.000 2.127 72 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 72 R C 0.358 176.456 176.300 -0.338 0.000 1.134 72 R CA 1.562 57.452 56.100 -0.350 0.000 0.975 72 R CB -0.359 29.639 30.300 -0.503 0.000 0.865 72 R HN 0.686 nan 8.270 nan 0.000 0.447 73 Y N 0.360 120.578 120.300 -0.137 0.000 2.184 73 Y HA -0.079 4.471 4.550 -0.001 0.000 0.290 73 Y C 2.113 177.876 175.900 -0.229 0.000 1.129 73 Y CA 1.130 59.133 58.100 -0.162 0.000 1.144 73 Y CB -0.184 38.185 38.460 -0.152 0.000 0.995 73 Y HN -0.010 nan 8.280 nan 0.000 0.513 74 L N -1.963 119.160 121.223 -0.167 0.000 2.316 74 L HA 0.411 4.750 4.340 -0.001 0.000 0.207 74 L C 1.077 177.526 176.870 -0.702 0.000 1.070 74 L CA 0.565 55.068 54.840 -0.562 0.000 0.820 74 L CB -0.219 41.306 42.059 -0.891 0.000 0.992 74 L HN 0.364 nan 8.230 nan 0.000 0.466 75 G N -0.045 108.563 108.800 -0.319 0.000 2.315 75 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.296 75 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.296 75 G C -0.570 174.514 174.900 0.306 0.000 1.289 75 G CA -0.290 44.825 45.100 0.026 0.000 0.996 75 G HN 0.085 nan 8.290 nan 0.000 0.487 76 T N -2.217 112.537 114.554 0.334 0.000 2.902 76 T HA 0.611 4.961 4.350 -0.001 0.000 0.280 76 T C 1.215 176.055 174.700 0.233 0.000 0.992 76 T CA 0.805 63.048 62.100 0.238 0.000 1.015 76 T CB 2.059 71.004 68.868 0.129 0.000 1.044 76 T HN 0.869 nan 8.240 nan 0.000 0.520 77 E N -0.011 120.263 120.200 0.122 0.000 2.085 77 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 77 E C 2.035 178.682 176.600 0.079 0.000 0.994 77 E CA 1.313 57.755 56.400 0.070 0.000 0.801 77 E CB -0.088 29.642 29.700 0.050 0.000 0.743 77 E HN 0.718 nan 8.360 nan 0.000 0.453 78 Q N 0.900 120.741 119.800 0.069 0.000 2.084 78 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 78 Q C 1.672 177.695 176.000 0.039 0.000 0.978 78 Q CA 2.051 57.881 55.803 0.046 0.000 0.844 78 Q CB -0.002 28.761 28.738 0.041 0.000 0.898 78 Q HN 0.392 nan 8.270 nan 0.000 0.426 79 E N -0.879 119.374 120.200 0.089 0.000 2.077 79 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 79 E C 1.733 178.340 176.600 0.012 0.000 0.989 79 E CA 1.013 57.482 56.400 0.115 0.000 0.800 79 E CB -0.338 29.523 29.700 0.267 0.000 0.746 79 E HN 0.369 nan 8.360 nan 0.000 0.452 80 F N 2.319 122.045 119.950 -0.372 0.000 2.069 80 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 80 F C 2.050 177.647 175.800 -0.338 0.000 1.113 80 F CA 1.646 59.183 58.000 -0.771 0.000 1.214 80 F CB -0.038 38.367 39.000 -0.991 0.000 0.978 80 F HN -0.217 nan 8.300 nan 0.000 0.474 81 K N 0.035 120.324 120.400 -0.185 0.000 2.063 81 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 81 K C 2.035 178.515 176.600 -0.199 0.000 1.048 81 K CA 2.016 58.185 56.287 -0.198 0.000 0.928 81 K CB -0.298 32.170 32.500 -0.052 0.000 0.713 81 K HN 0.433 nan 8.250 nan 0.000 0.442 82 E N 0.242 120.363 120.200 -0.132 0.000 2.106 82 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 82 E C 1.973 178.497 176.600 -0.125 0.000 0.984 82 E CA 0.742 57.085 56.400 -0.096 0.000 0.806 82 E CB 0.004 29.677 29.700 -0.046 0.000 0.750 82 E HN 0.234 nan 8.360 nan 0.000 0.458 83 M N 0.613 120.109 119.600 -0.173 0.000 2.175 83 M HA -0.125 4.355 4.480 -0.001 0.000 0.264 83 M C 1.996 178.164 176.300 -0.220 0.000 1.063 83 M CA 1.345 56.548 55.300 -0.161 0.000 1.119 83 M CB -0.521 32.013 32.600 -0.109 0.000 1.377 83 M HN 0.223 nan 8.290 nan 0.000 0.415 84 C N 0.704 119.775 119.300 -0.381 0.000 2.422 84 C HA -0.031 4.429 4.460 -0.001 0.000 0.279 84 C C 2.979 177.857 174.990 -0.186 0.000 1.305 84 C CA 1.065 59.875 59.018 -0.348 0.000 1.757 84 C CB -1.479 25.967 27.740 -0.490 0.000 1.962 84 C HN 0.715 nan 8.230 nan 0.000 0.499 85 A N 0.227 122.954 122.820 -0.154 0.000 1.930 85 A HA 0.224 4.543 4.320 -0.001 0.000 0.215 85 A C 2.329 179.880 177.584 -0.055 0.000 1.176 85 A CA 1.613 53.594 52.037 -0.094 0.000 0.632 85 A CB -0.696 18.255 19.000 -0.082 0.000 0.819 85 A HN 0.519 nan 8.150 nan 0.000 0.445 86 A N -0.040 122.756 122.820 -0.040 0.000 1.930 86 A HA 0.232 4.551 4.320 -0.001 0.000 0.217 86 A C 2.443 180.077 177.584 0.084 0.000 1.175 86 A CA 1.798 53.852 52.037 0.028 0.000 0.627 86 A CB -0.846 18.170 19.000 0.027 0.000 0.815 86 A HN 0.920 nan 8.150 nan 0.000 0.443 87 A N -0.316 122.519 122.820 0.026 0.000 1.877 87 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 87 A C 2.004 179.624 177.584 0.059 0.000 1.186 87 A CA 1.699 53.767 52.037 0.052 0.000 0.620 87 A CB -0.572 18.419 19.000 -0.015 0.000 0.822 87 A HN 0.615 nan 8.150 nan 0.000 0.443 88 E N -0.620 119.577 120.200 -0.005 0.000 2.204 88 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 88 E C 1.754 178.327 176.600 -0.045 0.000 0.990 88 E CA 1.154 57.540 56.400 -0.023 0.000 0.821 88 E CB -0.042 29.629 29.700 -0.049 0.000 0.750 88 E HN 0.577 nan 8.360 nan 0.000 0.477 89 E N -0.710 119.455 120.200 -0.058 0.000 2.265 89 E HA -0.154 4.196 4.350 -0.001 0.000 0.196 89 E C 0.289 176.643 176.600 -0.409 0.000 0.996 89 E CA 1.023 57.299 56.400 -0.207 0.000 0.832 89 E CB 0.022 29.593 29.700 -0.215 0.000 0.756 89 E HN 0.396 nan 8.360 nan 0.000 0.491 90 Y N -1.684 118.536 120.300 -0.134 0.000 2.660 90 Y HA 0.329 4.879 4.550 -0.000 0.000 0.254 90 Y C 1.228 177.025 175.900 -0.171 0.000 1.176 90 Y CA 0.065 57.998 58.100 -0.279 0.000 1.195 90 Y CB 1.030 39.272 38.460 -0.364 0.000 1.190 90 Y HN 0.058 nan 8.280 nan 0.000 0.535 91 G N 1.153 109.964 108.800 0.019 0.000 2.179 91 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.257 91 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.257 91 G C 0.029 174.983 174.900 0.090 0.000 1.010 91 G CA 0.181 45.310 45.100 0.048 0.000 0.736 91 G HN 0.376 nan 8.290 nan 0.000 0.513 92 I N 0.517 121.150 120.570 0.104 0.000 2.396 92 I HA 0.347 4.516 4.170 -0.001 0.000 0.292 92 I C 0.535 176.679 176.117 0.044 0.000 0.999 92 I CA -0.692 60.669 61.300 0.101 0.000 1.310 92 I CB 1.086 39.158 38.000 0.121 0.000 1.404 92 I HN -0.145 nan 8.210 nan 0.000 0.496 93 K N 4.910 125.331 120.400 0.036 0.000 2.098 93 K HA 0.599 4.918 4.320 -0.001 0.000 0.258 93 K C -0.838 175.765 176.600 0.004 0.000 0.973 93 K CA -0.705 55.587 56.287 0.008 0.000 0.898 93 K CB 2.292 34.799 32.500 0.012 0.000 1.057 93 K HN 0.250 nan 8.250 nan 0.000 0.447 94 V N 3.525 123.426 119.914 -0.021 0.000 2.459 94 V HA 0.448 4.568 4.120 -0.001 0.000 0.295 94 V C 0.048 176.148 176.094 0.010 0.000 1.029 94 V CA -0.801 61.492 62.300 -0.011 0.000 0.874 94 V CB 1.424 33.201 31.823 -0.077 0.000 0.985 94 V HN 0.557 nan 8.190 nan 0.000 0.438 95 I N 4.716 125.329 120.570 0.071 0.000 2.433 95 I HA 0.503 4.673 4.170 -0.001 0.000 0.292 95 I C -0.643 175.562 176.117 0.146 0.000 1.001 95 I CA -0.852 60.499 61.300 0.084 0.000 1.119 95 I CB 2.144 40.259 38.000 0.191 0.000 1.289 95 I HN 0.258 nan 8.210 nan 0.000 0.438 96 V N 4.283 124.280 119.914 0.139 0.000 2.435 96 V HA 0.192 4.312 4.120 -0.001 0.000 0.290 96 V C -0.178 176.104 176.094 0.312 0.000 1.030 96 V CA -0.598 61.873 62.300 0.284 0.000 0.881 96 V CB 1.794 33.837 31.823 0.367 0.000 0.983 96 V HN 0.630 nan 8.190 nan 0.000 0.445 97 D N 4.340 124.901 120.400 0.268 0.000 2.344 97 D HA 0.353 4.993 4.640 -0.001 0.000 0.253 97 D C 0.112 176.578 176.300 0.276 0.000 1.255 97 D CA -0.023 54.122 54.000 0.241 0.000 0.894 97 D CB 1.202 42.152 40.800 0.250 0.000 1.067 97 D HN 0.709 nan 8.370 nan 0.000 0.492 98 A N 4.288 127.280 122.820 0.286 0.000 2.280 98 A HA 0.385 4.705 4.320 -0.001 0.000 0.320 98 A C -0.082 177.708 177.584 0.343 0.000 1.366 98 A CA -0.727 51.520 52.037 0.350 0.000 0.938 98 A CB 0.675 19.858 19.000 0.304 0.000 1.157 98 A HN 0.389 nan 8.150 nan 0.000 0.536 99 V N 5.537 125.613 119.914 0.270 0.000 2.223 99 V HA 0.071 4.191 4.120 -0.001 0.000 0.249 99 V C 0.871 177.085 176.094 0.199 0.000 1.233 99 V CA 0.396 62.831 62.300 0.224 0.000 1.131 99 V CB -0.750 31.166 31.823 0.155 0.000 1.298 99 V HN 0.835 nan 8.190 nan 0.000 0.498 100 I N 0.175 120.866 120.570 0.202 0.000 3.914 100 I HA 0.369 4.538 4.170 -0.001 0.000 0.333 100 I C 1.250 177.382 176.117 0.024 0.000 1.449 100 I CA 0.151 61.491 61.300 0.066 0.000 1.135 100 I CB -0.136 37.854 38.000 -0.016 0.000 1.073 100 I HN 0.451 nan 8.210 nan 0.000 0.401 101 N N 1.198 119.979 118.700 0.134 0.000 2.388 101 N HA 0.016 4.755 4.740 -0.001 0.000 0.176 101 N C 0.458 176.259 175.510 0.486 0.000 1.062 101 N CA 0.230 53.424 53.050 0.239 0.000 0.895 101 N CB 0.374 39.069 38.487 0.347 0.000 1.018 101 N HN 0.648 nan 8.380 nan 0.000 0.456 102 H N -3.362 116.051 119.070 0.571 0.000 2.918 102 H HA 0.409 4.965 4.556 -0.001 0.000 0.303 102 H C -1.000 174.630 175.328 0.502 0.000 1.380 102 H CA -0.478 55.861 56.048 0.484 0.000 1.134 102 H CB 0.692 30.626 29.762 0.286 0.000 1.842 102 H HN 0.051 nan 8.280 nan 0.000 0.533 103 T N -2.429 112.400 114.554 0.458 0.000 2.718 103 T HA 0.297 4.646 4.350 -0.001 0.000 0.267 103 T C 0.490 175.422 174.700 0.387 0.000 0.957 103 T CA -0.385 61.908 62.100 0.322 0.000 1.025 103 T CB 1.507 70.434 68.868 0.098 0.000 1.355 103 T HN 0.687 nan 8.240 nan 0.000 0.572 104 T N -0.547 114.155 114.554 0.247 0.000 2.701 104 T HA 0.259 4.609 4.350 -0.001 0.000 0.303 104 T C 0.909 175.820 174.700 0.352 0.000 1.030 104 T CA 0.018 62.279 62.100 0.269 0.000 1.010 104 T CB -0.242 68.675 68.868 0.081 0.000 1.007 104 T HN 0.591 nan 8.240 nan 0.000 0.532 105 F N -0.248 119.890 119.950 0.313 0.000 2.530 105 F HA 0.395 4.922 4.527 -0.001 0.000 0.292 105 F C 0.891 176.932 175.800 0.401 0.000 1.109 105 F CA -0.445 57.764 58.000 0.347 0.000 1.450 105 F CB -0.345 38.768 39.000 0.188 0.000 1.114 105 F HN 0.361 nan 8.300 nan 0.000 0.560 106 D N 0.794 120.692 120.400 -0.837 0.000 2.383 106 D HA -0.079 4.561 4.640 -0.001 0.000 0.245 106 D C 1.009 177.222 176.300 -0.145 0.000 1.263 106 D CA -0.088 53.581 54.000 -0.553 0.000 0.936 106 D CB -0.211 40.168 40.800 -0.702 0.000 1.053 106 D HN 0.310 nan 8.370 nan 0.000 0.507 107 Y N 3.769 124.013 120.300 -0.092 0.000 2.193 107 Y HA -0.240 4.310 4.550 -0.000 0.000 0.285 107 Y C 2.085 177.885 175.900 -0.167 0.000 1.166 107 Y CA 1.984 59.972 58.100 -0.187 0.000 1.181 107 Y CB -0.061 38.321 38.460 -0.131 0.000 0.976 107 Y HN 0.504 nan 8.280 nan 0.000 0.520 108 A N -0.652 122.104 122.820 -0.107 0.000 2.168 108 A HA 0.130 4.449 4.320 -0.001 0.000 0.215 108 A C 2.203 179.654 177.584 -0.223 0.000 1.152 108 A CA 1.192 53.131 52.037 -0.164 0.000 0.716 108 A CB -1.001 17.963 19.000 -0.060 0.000 0.794 108 A HN 0.493 nan 8.150 nan 0.000 0.465 109 A N -0.480 122.196 122.820 -0.239 0.000 2.147 109 A HA 0.367 4.686 4.320 -0.001 0.000 0.211 109 A C 0.865 178.293 177.584 -0.261 0.000 1.160 109 A CA -0.204 51.698 52.037 -0.224 0.000 0.781 109 A CB -0.232 18.645 19.000 -0.205 0.000 0.842 109 A HN 0.421 nan 8.150 nan 0.000 0.475 110 I N 2.434 122.792 120.570 -0.353 0.000 2.683 110 I HA 0.004 4.174 4.170 -0.001 0.000 0.286 110 I C 1.068 176.945 176.117 -0.399 0.000 1.175 110 I CA -0.162 60.889 61.300 -0.416 0.000 1.429 110 I CB 0.757 38.392 38.000 -0.609 0.000 1.371 110 I HN 0.392 nan 8.210 nan 0.000 0.569 111 S N 3.823 119.329 115.700 -0.324 0.000 2.584 111 S HA 0.065 4.534 4.470 -0.001 0.000 0.270 111 S C 0.750 175.169 174.600 -0.301 0.000 1.346 111 S CA -0.466 57.580 58.200 -0.257 0.000 1.018 111 S CB 0.829 63.929 63.200 -0.166 0.000 0.899 111 S HN 0.658 nan 8.310 nan 0.000 0.542 112 N N 0.844 119.410 118.700 -0.222 0.000 2.188 112 N HA -0.113 4.627 4.740 -0.001 0.000 0.184 112 N C 1.803 177.185 175.510 -0.213 0.000 1.018 112 N CA 1.252 54.178 53.050 -0.208 0.000 0.858 112 N CB -0.224 38.180 38.487 -0.139 0.000 0.989 112 N HN 0.882 nan 8.380 nan 0.000 0.426 113 E N 0.271 120.373 120.200 -0.164 0.000 2.086 113 E HA -0.224 4.125 4.350 -0.001 0.000 0.200 113 E C 1.526 177.954 176.600 -0.286 0.000 1.012 113 E CA 1.321 57.643 56.400 -0.130 0.000 0.812 113 E CB 0.065 29.762 29.700 -0.004 0.000 0.743 113 E HN 0.141 nan 8.360 nan 0.000 0.453 114 V N 1.106 120.801 119.914 -0.365 0.000 2.302 114 V HA -0.179 3.940 4.120 -0.001 0.000 0.243 114 V C 2.245 177.827 176.094 -0.854 0.000 1.036 114 V CA 1.786 63.712 62.300 -0.623 0.000 1.020 114 V CB -0.377 31.029 31.823 -0.695 0.000 0.657 114 V HN 0.211 nan 8.190 nan 0.000 0.453 115 K N 0.278 120.219 120.400 -0.765 0.000 2.360 115 K HA -0.108 4.211 4.320 -0.001 0.000 0.201 115 K C 2.212 178.655 176.600 -0.262 0.000 1.046 115 K CA 1.368 57.304 56.287 -0.584 0.000 0.940 115 K CB -0.238 32.032 32.500 -0.383 0.000 0.748 115 K HN 0.382 nan 8.250 nan 0.000 0.465 116 S N 1.109 116.663 115.700 -0.244 0.000 2.453 116 S HA 0.015 4.485 4.470 -0.001 0.000 0.231 116 S C 0.911 175.466 174.600 -0.074 0.000 1.005 116 S CA 0.414 58.538 58.200 -0.126 0.000 0.949 116 S CB -0.097 63.031 63.200 -0.121 0.000 0.774 116 S HN 0.211 nan 8.310 nan 0.000 0.510 117 I N 3.261 123.768 120.570 -0.104 0.000 2.505 117 I HA 0.147 4.317 4.170 -0.001 0.000 0.287 117 I C -2.607 173.597 176.117 0.146 0.000 1.104 117 I CA -2.158 59.148 61.300 0.011 0.000 1.387 117 I CB 0.255 38.271 38.000 0.026 0.000 1.404 117 I HN -0.144 nan 8.210 nan 0.000 0.528 118 P HA -0.031 nan 4.420 nan 0.000 0.263 118 P C 0.037 177.410 177.300 0.120 0.000 1.195 118 P CA 0.314 63.478 63.100 0.108 0.000 0.762 118 P CB 0.243 31.980 31.700 0.062 0.000 0.799 119 N N 2.961 121.720 118.700 0.100 0.000 2.727 119 N HA -0.147 4.593 4.740 -0.001 0.000 0.251 119 N C 0.396 175.912 175.510 0.010 0.000 1.040 119 N CA 0.497 53.547 53.050 -0.001 0.000 0.712 119 N CB -0.986 37.501 38.487 -0.000 0.000 0.912 119 N HN 0.628 nan 8.380 nan 0.000 0.545 120 W N -1.245 120.041 121.300 -0.023 0.000 2.658 120 W HA 0.278 4.938 4.660 0.000 0.000 0.263 120 W C 0.435 176.924 176.519 -0.050 0.000 1.274 120 W CA 0.730 58.079 57.345 0.007 0.000 1.343 120 W CB -0.478 28.943 29.460 -0.064 0.000 1.106 120 W HN 0.256 nan 8.180 nan 0.000 0.615 121 T N -0.468 113.486 114.554 -1.000 0.000 2.927 121 T HA 0.349 4.699 4.350 -0.001 0.000 0.286 121 T C -0.180 174.206 174.700 -0.524 0.000 1.040 121 T CA -0.348 61.179 62.100 -0.954 0.000 1.010 121 T CB 2.003 69.870 68.868 -1.668 0.000 1.177 121 T HN 0.050 nan 8.240 nan 0.000 0.546 122 H N -0.190 118.705 119.070 -0.291 0.000 2.750 122 H HA 0.488 5.044 4.556 -0.001 0.000 0.263 122 H C 1.078 176.278 175.328 -0.213 0.000 0.964 122 H CA 0.263 56.186 56.048 -0.208 0.000 1.205 122 H CB 0.739 30.386 29.762 -0.192 0.000 1.454 122 H HN 0.974 nan 8.280 nan 0.000 0.503 123 G N 1.185 109.918 108.800 -0.112 0.000 2.362 123 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.517 123 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.517 123 G C -1.031 173.662 174.900 -0.346 0.000 1.256 123 G CA -0.268 44.737 45.100 -0.159 0.000 1.027 123 G HN 0.370 nan 8.290 nan 0.000 0.491 124 N N -0.876 117.523 118.700 -0.502 0.000 2.517 124 N HA 0.261 5.000 4.740 -0.001 0.000 0.285 124 N C -0.136 175.182 175.510 -0.321 0.000 1.528 124 N CA 0.187 52.888 53.050 -0.583 0.000 0.892 124 N CB 0.705 38.566 38.487 -1.043 0.000 1.356 124 N HN 0.535 nan 8.380 nan 0.000 0.495 125 T N 1.494 115.904 114.554 -0.239 0.000 2.738 125 T HA 0.100 4.449 4.350 -0.001 0.000 0.294 125 T C 0.301 174.897 174.700 -0.174 0.000 0.914 125 T CA -0.168 61.830 62.100 -0.169 0.000 1.052 125 T CB 0.657 69.449 68.868 -0.127 0.000 0.897 125 T HN 0.159 nan 8.240 nan 0.000 0.522 126 Q N 2.675 122.388 119.800 -0.145 0.000 2.348 126 Q HA 0.022 4.361 4.340 -0.001 0.000 0.331 126 Q C 0.448 176.362 176.000 -0.144 0.000 1.099 126 Q CA 0.460 56.184 55.803 -0.132 0.000 1.021 126 Q CB 0.444 29.135 28.738 -0.079 0.000 1.166 126 Q HN 0.628 nan 8.270 nan 0.000 0.393 127 I N 3.454 123.902 120.570 -0.204 0.000 2.710 127 I HA -0.167 4.002 4.170 -0.001 0.000 0.286 127 I C 1.523 177.548 176.117 -0.153 0.000 1.181 127 I CA 0.610 61.728 61.300 -0.302 0.000 1.430 127 I CB 0.432 38.055 38.000 -0.628 0.000 1.367 127 I HN 0.604 nan 8.210 nan 0.000 0.577 128 K N 4.791 125.121 120.400 -0.117 0.000 2.313 128 K HA 0.071 4.390 4.320 -0.001 0.000 0.215 128 K C 0.414 177.063 176.600 0.081 0.000 1.109 128 K CA 0.381 56.679 56.287 0.017 0.000 0.895 128 K CB 0.128 32.644 32.500 0.025 0.000 1.234 128 K HN 0.523 nan 8.250 nan 0.000 0.463 129 N N 1.084 119.806 118.700 0.037 0.000 2.500 129 N HA 0.060 4.799 4.740 -0.001 0.000 0.236 129 N C -0.100 175.456 175.510 0.077 0.000 1.022 129 N CA -0.227 52.885 53.050 0.104 0.000 0.935 129 N CB 0.033 38.577 38.487 0.094 0.000 1.147 129 N HN 0.156 nan 8.380 nan 0.000 0.512 130 W N 1.785 123.111 121.300 0.044 0.000 2.611 130 W HA 0.012 4.672 4.660 -0.001 0.000 0.251 130 W C 1.632 178.184 176.519 0.054 0.000 1.265 130 W CA 0.251 57.626 57.345 0.050 0.000 1.295 130 W CB 0.013 29.499 29.460 0.043 0.000 1.129 130 W HN 0.487 nan 8.180 nan 0.000 0.630 131 S N -1.269 114.568 115.700 0.228 0.000 2.558 131 S HA -0.048 4.421 4.470 -0.001 0.000 0.217 131 S C 0.091 174.770 174.600 0.132 0.000 0.975 131 S CA 0.121 58.420 58.200 0.166 0.000 0.912 131 S CB -0.125 63.155 63.200 0.133 0.000 0.776 131 S HN 0.042 nan 8.310 nan 0.000 0.526 132 D N 1.334 121.803 120.400 0.114 0.000 2.317 132 D HA 0.256 4.895 4.640 -0.001 0.000 0.234 132 D C 1.073 177.436 176.300 0.104 0.000 1.112 132 D CA -0.434 53.640 54.000 0.123 0.000 0.840 132 D CB 0.615 41.500 40.800 0.141 0.000 1.078 132 D HN -0.216 nan 8.370 nan 0.000 0.486 133 R N 2.910 123.505 120.500 0.159 0.000 2.081 133 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 133 R C 1.745 178.092 176.300 0.079 0.000 1.131 133 R CA 0.921 57.120 56.100 0.165 0.000 0.960 133 R CB -0.739 29.723 30.300 0.269 0.000 0.856 133 R HN 0.640 nan 8.270 nan 0.000 0.436 134 W N 2.440 123.697 121.300 -0.070 0.000 2.335 134 W HA -0.204 4.456 4.660 -0.001 0.000 0.311 134 W C 1.817 178.103 176.519 -0.387 0.000 1.213 134 W CA 1.665 58.709 57.345 -0.502 0.000 1.274 134 W CB -0.361 28.884 29.460 -0.360 0.000 1.148 134 W HN 0.088 nan 8.180 nan 0.000 0.498 135 D N -0.316 119.993 120.400 -0.153 0.000 2.117 135 D HA -0.172 4.467 4.640 -0.001 0.000 0.198 135 D C 2.126 178.132 176.300 -0.491 0.000 0.982 135 D CA 1.814 55.581 54.000 -0.389 0.000 0.828 135 D CB -0.081 40.698 40.800 -0.035 0.000 0.967 135 D HN 0.142 nan 8.370 nan 0.000 0.464 136 V N 0.868 120.578 119.914 -0.341 0.000 2.427 136 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 136 V C 2.642 178.616 176.094 -0.199 0.000 1.051 136 V CA 2.192 64.305 62.300 -0.313 0.000 1.048 136 V CB -0.601 31.099 31.823 -0.205 0.000 0.666 136 V HN 0.393 nan 8.190 nan 0.000 0.456 137 T N -2.985 111.406 114.554 -0.271 0.000 2.983 137 T HA -0.061 4.288 4.350 -0.001 0.000 0.250 137 T C 1.647 176.089 174.700 -0.430 0.000 1.037 137 T CA 0.373 62.344 62.100 -0.216 0.000 1.142 137 T CB -0.144 68.658 68.868 -0.110 0.000 0.876 137 T HN 0.346 nan 8.240 nan 0.000 0.455 138 Q N 1.157 120.459 119.800 -0.830 0.000 2.425 138 Q HA 0.352 4.692 4.340 -0.001 0.000 0.204 138 Q C 0.270 175.692 176.000 -0.962 0.000 0.933 138 Q CA 0.246 55.353 55.803 -1.160 0.000 0.939 138 Q CB -0.101 27.660 28.738 -1.629 0.000 1.044 138 Q HN 0.510 nan 8.270 nan 0.000 0.513 139 N N -0.283 117.991 118.700 -0.711 0.000 2.619 139 N HA 0.174 4.913 4.740 -0.001 0.000 0.294 139 N C -0.886 174.421 175.510 -0.338 0.000 1.279 139 N CA -0.397 52.350 53.050 -0.505 0.000 0.867 139 N CB 1.420 39.611 38.487 -0.493 0.000 1.329 139 N HN -0.152 nan 8.380 nan 0.000 0.557 140 S N 0.832 116.364 115.700 -0.281 0.000 2.499 140 S HA 0.241 4.710 4.470 -0.001 0.000 0.275 140 S C -0.196 174.257 174.600 -0.246 0.000 1.257 140 S CA -0.626 57.434 58.200 -0.234 0.000 1.050 140 S CB -0.173 62.887 63.200 -0.234 0.000 0.937 140 S HN 0.342 nan 8.310 nan 0.000 0.490 141 L N 7.641 128.707 121.223 -0.262 0.000 2.261 141 L HA 0.351 4.690 4.340 -0.001 0.000 0.289 141 L C 0.201 176.950 176.870 -0.203 0.000 1.059 141 L CA 0.019 54.687 54.840 -0.286 0.000 0.816 141 L CB -0.213 41.562 42.059 -0.473 0.000 1.191 141 L HN 1.051 nan 8.230 nan 0.000 0.431 142 L N 5.512 126.666 121.223 -0.114 0.000 4.696 142 L HA -0.287 4.052 4.340 -0.001 0.000 0.425 142 L C 1.123 177.917 176.870 -0.127 0.000 1.115 142 L CA 0.657 55.430 54.840 -0.111 0.000 0.996 142 L CB -1.827 40.153 42.059 -0.131 0.000 2.077 142 L HN 1.024 nan 8.230 nan 0.000 0.792 143 G N -0.615 108.108 108.800 -0.127 0.000 2.176 143 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.253 143 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.253 143 G C 0.154 175.031 174.900 -0.038 0.000 0.979 143 G CA 0.279 45.311 45.100 -0.114 0.000 0.641 143 G HN 0.281 nan 8.290 nan 0.000 0.530 144 L N 0.703 121.911 121.223 -0.025 0.000 2.360 144 L HA 0.384 4.723 4.340 -0.001 0.000 0.276 144 L C 0.881 177.814 176.870 0.105 0.000 1.121 144 L CA -1.101 53.809 54.840 0.117 0.000 0.845 144 L CB 0.309 42.341 42.059 -0.046 0.000 1.143 144 L HN 0.129 nan 8.230 nan 0.000 0.452 145 Y N 1.728 122.130 120.300 0.171 0.000 2.802 145 Y HA -0.132 4.417 4.550 -0.001 0.000 0.333 145 Y C 0.643 176.597 175.900 0.090 0.000 1.244 145 Y CA 0.274 58.436 58.100 0.102 0.000 1.558 145 Y CB 0.030 38.600 38.460 0.182 0.000 1.233 145 Y HN 0.495 nan 8.280 nan 0.000 0.547 146 D N 4.143 124.607 120.400 0.105 0.000 2.339 146 D HA 0.087 4.727 4.640 -0.001 0.000 0.241 146 D C -0.806 175.570 176.300 0.126 0.000 1.183 146 D CA -0.290 53.800 54.000 0.151 0.000 0.859 146 D CB 0.294 41.147 40.800 0.089 0.000 1.067 146 D HN 0.345 nan 8.370 nan 0.000 0.484 147 W N 2.861 124.246 121.300 0.143 0.000 2.253 147 W HA -0.025 4.635 4.660 -0.001 0.000 0.348 147 W C 1.183 177.550 176.519 -0.253 0.000 1.267 147 W CA -0.269 57.108 57.345 0.052 0.000 1.298 147 W CB 0.313 29.805 29.460 0.053 0.000 1.181 147 W HN 0.365 nan 8.180 nan 0.000 0.585 148 N N 1.543 120.216 118.700 -0.045 0.000 3.083 148 N HA 0.001 4.741 4.740 -0.001 0.000 0.260 148 N C 1.086 176.489 175.510 -0.179 0.000 1.163 148 N CA 0.262 52.977 53.050 -0.559 0.000 1.060 148 N CB 0.117 38.359 38.487 -0.409 0.000 1.345 148 N HN 0.411 nan 8.380 nan 0.000 0.515 149 T N -0.699 113.753 114.554 -0.171 0.000 2.996 149 T HA -0.177 4.172 4.350 -0.001 0.000 0.271 149 T C 1.169 175.853 174.700 -0.026 0.000 1.126 149 T CA 1.133 63.096 62.100 -0.228 0.000 1.103 149 T CB -0.038 68.400 68.868 -0.717 0.000 0.870 149 T HN 0.329 nan 8.240 nan 0.000 0.528 150 Q N 0.948 120.754 119.800 0.011 0.000 2.331 150 Q HA 0.222 4.562 4.340 -0.001 0.000 0.203 150 Q C 0.900 176.931 176.000 0.051 0.000 0.944 150 Q CA 0.097 55.937 55.803 0.061 0.000 0.892 150 Q CB -0.005 28.792 28.738 0.097 0.000 0.983 150 Q HN 0.440 nan 8.270 nan 0.000 0.482 151 N N 0.791 119.512 118.700 0.036 0.000 2.399 151 N HA -0.044 4.695 4.740 -0.001 0.000 0.259 151 N C 0.487 176.029 175.510 0.053 0.000 1.160 151 N CA 0.370 53.447 53.050 0.045 0.000 0.946 151 N CB 0.969 39.489 38.487 0.054 0.000 1.156 151 N HN 0.220 nan 8.380 nan 0.000 0.489 152 T N 1.029 115.606 114.554 0.038 0.000 2.822 152 T HA -0.231 4.119 4.350 -0.001 0.000 0.270 152 T C 1.396 176.108 174.700 0.020 0.000 1.064 152 T CA 1.218 63.329 62.100 0.019 0.000 1.131 152 T CB -0.058 68.816 68.868 0.010 0.000 0.858 152 T HN 0.587 nan 8.240 nan 0.000 0.483 153 Q N 0.563 120.388 119.800 0.040 0.000 2.172 153 Q HA -0.031 4.309 4.340 -0.001 0.000 0.200 153 Q C 2.556 178.597 176.000 0.068 0.000 0.964 153 Q CA 1.407 57.240 55.803 0.050 0.000 0.855 153 Q CB -0.140 28.631 28.738 0.056 0.000 0.918 153 Q HN 0.688 nan 8.270 nan 0.000 0.444 154 V N -2.042 117.922 119.914 0.083 0.000 2.488 154 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 154 V C 1.816 177.872 176.094 -0.064 0.000 1.046 154 V CA 1.270 63.603 62.300 0.055 0.000 1.053 154 V CB -0.524 31.399 31.823 0.168 0.000 0.679 154 V HN 0.284 nan 8.190 nan 0.000 0.458 155 Q N 0.884 120.675 119.800 -0.015 0.000 2.030 155 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 155 Q C 2.601 178.503 176.000 -0.164 0.000 0.986 155 Q CA 2.274 58.021 55.803 -0.093 0.000 0.843 155 Q CB -0.455 28.221 28.738 -0.103 0.000 0.904 155 Q HN 0.709 nan 8.270 nan 0.000 0.420 156 S N -0.202 115.449 115.700 -0.081 0.000 2.370 156 S HA -0.211 4.258 4.470 -0.001 0.000 0.226 156 S C 1.823 176.398 174.600 -0.041 0.000 1.033 156 S CA 1.255 59.419 58.200 -0.060 0.000 1.011 156 S CB -0.353 62.842 63.200 -0.009 0.000 0.852 156 S HN 0.499 nan 8.310 nan 0.000 0.457 157 Y N 1.772 121.980 120.300 -0.154 0.000 2.145 157 Y HA -0.026 4.524 4.550 -0.001 0.000 0.286 157 Y C 1.884 177.628 175.900 -0.259 0.000 1.145 157 Y CA 1.724 59.724 58.100 -0.167 0.000 1.148 157 Y CB -0.481 37.882 38.460 -0.162 0.000 0.981 157 Y HN 0.251 nan 8.280 nan 0.000 0.507 158 L N 0.209 121.154 121.223 -0.463 0.000 2.093 158 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 158 L C 2.583 179.247 176.870 -0.344 0.000 1.085 158 L CA 1.730 56.193 54.840 -0.630 0.000 0.755 158 L CB -0.526 41.150 42.059 -0.639 0.000 0.904 158 L HN 0.140 nan 8.230 nan 0.000 0.435 159 K N 1.013 121.240 120.400 -0.289 0.000 2.097 159 K HA -0.181 4.138 4.320 -0.001 0.000 0.205 159 K C 2.293 178.805 176.600 -0.147 0.000 1.050 159 K CA 1.175 57.330 56.287 -0.221 0.000 0.938 159 K CB 0.019 32.388 32.500 -0.219 0.000 0.718 159 K HN 0.294 nan 8.250 nan 0.000 0.442 160 R N -0.157 120.262 120.500 -0.135 0.000 2.237 160 R HA -0.136 4.203 4.340 -0.001 0.000 0.219 160 R C 2.017 178.275 176.300 -0.070 0.000 1.080 160 R CA 1.187 57.235 56.100 -0.086 0.000 0.995 160 R CB -0.613 29.652 30.300 -0.058 0.000 0.875 160 R HN 0.238 nan 8.270 nan 0.000 0.462 161 F N 1.955 121.755 119.950 -0.251 0.000 2.163 161 F HA 0.071 4.597 4.527 -0.001 0.000 0.297 161 F C 1.764 177.502 175.800 -0.103 0.000 1.094 161 F CA 0.897 58.782 58.000 -0.192 0.000 1.290 161 F CB -0.138 38.709 39.000 -0.254 0.000 1.017 161 F HN -0.103 nan 8.300 nan 0.000 0.483 162 L N 0.090 121.087 121.223 -0.377 0.000 2.017 162 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 162 L C 2.477 179.307 176.870 -0.065 0.000 1.073 162 L CA 1.785 56.374 54.840 -0.418 0.000 0.745 162 L CB -0.974 40.850 42.059 -0.391 0.000 0.894 162 L HN 0.124 nan 8.230 nan 0.000 0.432 163 E N 0.408 120.574 120.200 -0.057 0.000 2.070 163 E HA -0.272 4.077 4.350 -0.001 0.000 0.197 163 E C 2.283 178.870 176.600 -0.022 0.000 1.004 163 E CA 1.462 57.860 56.400 -0.004 0.000 0.805 163 E CB -0.113 29.573 29.700 -0.023 0.000 0.744 163 E HN 0.174 nan 8.360 nan 0.000 0.451 164 R N -0.539 119.913 120.500 -0.080 0.000 2.096 164 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 164 R C 2.097 178.357 176.300 -0.066 0.000 1.127 164 R CA 1.317 57.377 56.100 -0.067 0.000 0.968 164 R CB -0.241 30.020 30.300 -0.066 0.000 0.861 164 R HN 0.233 nan 8.270 nan 0.000 0.440 165 A N 0.723 123.456 122.820 -0.146 0.000 1.873 165 A HA -0.119 4.200 4.320 -0.001 0.000 0.215 165 A C 1.932 179.574 177.584 0.098 0.000 1.186 165 A CA 0.890 52.909 52.037 -0.029 0.000 0.616 165 A CB -0.425 18.530 19.000 -0.075 0.000 0.823 165 A HN 0.229 nan 8.150 nan 0.000 0.442 166 L N 0.658 121.926 121.223 0.076 0.000 2.042 166 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 166 L C 1.867 178.746 176.870 0.016 0.000 1.076 166 L CA 1.966 56.823 54.840 0.028 0.000 0.749 166 L CB -1.589 40.501 42.059 0.052 0.000 0.893 166 L HN 0.385 nan 8.230 nan 0.000 0.432 167 N N -0.505 118.207 118.700 0.021 0.000 2.381 167 N HA -0.128 4.611 4.740 -0.001 0.000 0.182 167 N C 1.254 176.771 175.510 0.013 0.000 1.025 167 N CA 0.767 53.823 53.050 0.010 0.000 0.888 167 N CB -0.243 38.248 38.487 0.008 0.000 0.965 167 N HN 0.292 nan 8.380 nan 0.000 0.438 168 D N -1.283 119.145 120.400 0.047 0.000 2.347 168 D HA 0.152 4.791 4.640 -0.001 0.000 0.213 168 D C 1.375 177.653 176.300 -0.037 0.000 0.985 168 D CA 0.761 54.801 54.000 0.066 0.000 0.879 168 D CB 0.207 41.152 40.800 0.242 0.000 0.919 168 D HN 0.385 nan 8.370 nan 0.000 0.526 169 G N -0.459 108.312 108.800 -0.050 0.000 2.551 169 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.186 169 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.186 169 G C 0.585 175.402 174.900 -0.138 0.000 1.002 169 G CA 0.033 45.052 45.100 -0.136 0.000 0.723 169 G HN 0.508 nan 8.290 nan 0.000 0.481 170 A N 0.472 123.253 122.820 -0.065 0.000 2.448 170 A HA 0.524 4.843 4.320 -0.001 0.000 0.239 170 A C 0.831 178.337 177.584 -0.130 0.000 1.080 170 A CA 1.194 53.197 52.037 -0.057 0.000 0.779 170 A CB 0.214 19.252 19.000 0.064 0.000 1.026 170 A HN 0.276 nan 8.150 nan 0.000 0.499 171 D N -0.136 120.162 120.400 -0.171 0.000 2.514 171 D HA 0.302 4.942 4.640 -0.001 0.000 0.225 171 D C 0.542 176.708 176.300 -0.223 0.000 1.159 171 D CA 1.039 54.948 54.000 -0.152 0.000 0.823 171 D CB 0.965 41.727 40.800 -0.063 0.000 1.097 171 D HN 0.767 nan 8.370 nan 0.000 0.519 172 G N 0.218 108.761 108.800 -0.428 0.000 2.550 172 G HA2 0.505 4.464 3.960 -0.001 0.000 0.293 172 G HA3 0.505 4.464 3.960 -0.001 0.000 0.293 172 G C -2.003 172.401 174.900 -0.827 0.000 1.402 172 G CA -0.668 44.147 45.100 -0.476 0.000 0.784 172 G HN -0.072 nan 8.290 nan 0.000 0.482 173 F N -0.476 119.375 119.950 -0.164 0.000 2.599 173 F HA 0.735 5.262 4.527 -0.002 0.000 0.311 173 F C 0.136 175.559 175.800 -0.628 0.000 1.076 173 F CA -1.064 56.695 58.000 -0.401 0.000 0.937 173 F CB 2.561 41.143 39.000 -0.697 0.000 1.282 173 F HN 0.373 nan 8.300 nan 0.000 0.460 174 R N 2.560 122.850 120.500 -0.350 0.000 2.358 174 R HA 0.371 4.710 4.340 -0.001 0.000 0.309 174 R C -1.933 174.154 176.300 -0.354 0.000 1.026 174 R CA -0.450 55.268 56.100 -0.637 0.000 0.909 174 R CB 0.190 30.288 30.300 -0.336 0.000 1.153 174 R HN 0.481 nan 8.270 nan 0.000 0.515 175 F N 2.899 122.807 119.950 -0.069 0.000 2.468 175 F HA 0.110 4.637 4.527 -0.001 0.000 0.356 175 F C 0.985 176.885 175.800 0.167 0.000 1.167 175 F CA -0.406 57.681 58.000 0.144 0.000 1.135 175 F CB 0.147 39.314 39.000 0.279 0.000 1.197 175 F HN 0.466 nan 8.300 nan 0.000 0.569 176 D N 2.703 123.348 120.400 0.409 0.000 2.443 176 D HA 0.322 4.962 4.640 -0.001 0.000 0.239 176 D C 0.766 177.331 176.300 0.442 0.000 1.136 176 D CA 0.640 54.893 54.000 0.421 0.000 0.879 176 D CB 0.759 41.862 40.800 0.504 0.000 1.195 176 D HN 0.823 nan 8.370 nan 0.000 0.443 177 A N 2.848 125.923 122.820 0.425 0.000 2.715 177 A HA -0.212 4.107 4.320 -0.001 0.000 0.301 177 A C 1.713 179.577 177.584 0.467 0.000 1.515 177 A CA 1.378 53.717 52.037 0.503 0.000 0.816 177 A CB -2.084 17.248 19.000 0.554 0.000 1.004 177 A HN 0.873 nan 8.150 nan 0.000 0.483 178 A N -0.572 122.455 122.820 0.346 0.000 2.131 178 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 178 A C 1.860 179.509 177.584 0.109 0.000 1.158 178 A CA 2.052 54.296 52.037 0.346 0.000 0.665 178 A CB -0.318 18.747 19.000 0.108 0.000 0.795 178 A HN 0.827 nan 8.150 nan 0.000 0.460 179 K N -0.741 119.612 120.400 -0.077 0.000 2.365 179 K HA -0.092 4.227 4.320 -0.001 0.000 0.199 179 K C 0.646 177.162 176.600 -0.140 0.000 1.045 179 K CA 0.865 57.005 56.287 -0.246 0.000 0.962 179 K CB -0.146 32.170 32.500 -0.307 0.000 0.759 179 K HN 0.694 nan 8.250 nan 0.000 0.469 180 H N -0.245 118.942 119.070 0.195 0.000 2.505 180 H HA 0.192 4.747 4.556 -0.001 0.000 0.289 180 H C -0.341 175.059 175.328 0.121 0.000 1.052 180 H CA 0.143 56.264 56.048 0.122 0.000 1.156 180 H CB 0.322 30.132 29.762 0.079 0.000 1.507 180 H HN 0.077 nan 8.280 nan 0.000 0.548 181 I N 3.333 124.097 120.570 0.323 0.000 2.439 181 I HA 0.036 4.206 4.170 -0.001 0.000 0.283 181 I C 0.489 176.826 176.117 0.367 0.000 1.023 181 I CA -0.931 60.470 61.300 0.169 0.000 1.100 181 I CB 1.729 39.677 38.000 -0.087 0.000 1.238 181 I HN 0.118 nan 8.210 nan 0.000 0.445 182 E N 7.525 127.841 120.200 0.192 0.000 2.485 182 E HA 0.087 4.436 4.350 -0.001 0.000 0.266 182 E C -1.136 175.611 176.600 0.245 0.000 1.090 182 E CA 0.224 56.769 56.400 0.242 0.000 0.987 182 E CB 1.192 31.052 29.700 0.266 0.000 0.974 182 E HN 0.480 nan 8.360 nan 0.000 0.455 183 L N 1.628 122.943 121.223 0.152 0.000 2.335 183 L HA 0.272 4.611 4.340 -0.001 0.000 0.268 183 L C -1.643 175.262 176.870 0.059 0.000 1.016 183 L CA -2.333 52.566 54.840 0.099 0.000 0.805 183 L CB 1.401 43.435 42.059 -0.042 0.000 1.311 183 L HN 0.332 nan 8.230 nan 0.000 0.456 184 P HA -0.164 nan 4.420 nan 0.000 0.214 184 P C 0.438 177.745 177.300 0.012 0.000 1.163 184 P CA 1.206 64.331 63.100 0.040 0.000 0.883 184 P CB 0.029 31.773 31.700 0.074 0.000 0.788 185 D N -1.429 118.984 120.400 0.021 0.000 2.332 185 D HA -0.084 4.556 4.640 -0.001 0.000 0.244 185 D C 0.082 176.346 176.300 -0.059 0.000 1.136 185 D CA 0.317 54.309 54.000 -0.014 0.000 0.884 185 D CB -0.892 39.913 40.800 0.008 0.000 0.906 185 D HN 0.058 nan 8.370 nan 0.000 0.520 186 D N 0.984 121.332 120.400 -0.087 0.000 3.032 186 D HA 0.297 4.937 4.640 -0.001 0.000 0.241 186 D C 1.114 177.135 176.300 -0.465 0.000 1.196 186 D CA 0.554 54.462 54.000 -0.152 0.000 0.927 186 D CB -0.449 40.340 40.800 -0.019 0.000 1.129 186 D HN 0.418 nan 8.370 nan 0.000 0.458 187 G N 0.236 108.839 108.800 -0.328 0.000 2.698 187 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.233 187 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.233 187 G C 1.202 175.856 174.900 -0.410 0.000 1.352 187 G CA 0.094 44.963 45.100 -0.385 0.000 0.879 187 G HN 0.424 nan 8.290 nan 0.000 0.567 188 S N -1.088 114.443 115.700 -0.282 0.000 2.462 188 S HA -0.171 4.298 4.470 -0.001 0.000 0.243 188 S C 1.506 176.093 174.600 -0.021 0.000 1.003 188 S CA 2.565 60.707 58.200 -0.098 0.000 0.970 188 S CB -0.408 62.804 63.200 0.019 0.000 0.762 188 S HN 1.719 nan 8.310 nan 0.000 0.510 189 Y N 0.159 120.520 120.300 0.102 0.000 2.660 189 Y HA 0.714 5.263 4.550 -0.001 0.000 0.254 189 Y C 0.959 176.906 175.900 0.078 0.000 1.176 189 Y CA -1.551 56.615 58.100 0.109 0.000 1.195 189 Y CB -0.741 37.821 38.460 0.170 0.000 1.190 189 Y HN 0.111 nan 8.280 nan 0.000 0.535 190 G N 1.301 110.043 108.800 -0.098 0.000 2.712 190 G HA2 0.382 4.341 3.960 -0.001 0.000 0.258 190 G HA3 0.382 4.341 3.960 -0.001 0.000 0.258 190 G C -0.294 174.646 174.900 0.066 0.000 1.241 190 G CA 0.400 45.494 45.100 -0.009 0.000 0.923 190 G HN 0.699 nan 8.290 nan 0.000 0.548 191 S N -2.168 113.568 115.700 0.060 0.000 2.611 191 S HA 0.320 4.790 4.470 -0.001 0.000 0.268 191 S C -0.384 174.238 174.600 0.036 0.000 1.156 191 S CA -0.705 57.530 58.200 0.058 0.000 0.817 191 S CB 1.825 65.073 63.200 0.079 0.000 1.122 191 S HN 0.362 nan 8.310 nan 0.000 0.466 192 Q N 0.640 120.451 119.800 0.018 0.000 2.217 192 Q HA 0.293 4.632 4.340 -0.001 0.000 0.226 192 Q C 0.619 176.569 176.000 -0.083 0.000 0.875 192 Q CA -0.182 55.606 55.803 -0.024 0.000 0.974 192 Q CB -0.574 28.151 28.738 -0.023 0.000 1.079 192 Q HN 0.736 nan 8.270 nan 0.000 0.463 193 F N -0.373 119.438 119.950 -0.233 0.000 2.069 193 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 193 F C 1.451 176.969 175.800 -0.471 0.000 1.113 193 F CA 1.755 59.514 58.000 -0.400 0.000 1.214 193 F CB -0.015 38.651 39.000 -0.557 0.000 0.978 193 F HN 0.158 nan 8.300 nan 0.000 0.474 194 W N 0.523 121.702 121.300 -0.203 0.000 2.354 194 W HA -0.108 4.551 4.660 -0.001 0.000 0.315 194 W C -0.353 175.896 176.519 -0.450 0.000 1.206 194 W CA 0.860 57.953 57.345 -0.421 0.000 1.290 194 W CB -2.048 27.070 29.460 -0.570 0.000 1.152 194 W HN 0.008 nan 8.180 nan 0.000 0.489 195 P HA -0.212 nan 4.420 nan 0.000 0.218 195 P C 1.045 178.308 177.300 -0.062 0.000 1.148 195 P CA 1.867 64.937 63.100 -0.050 0.000 0.822 195 P CB -0.036 31.665 31.700 0.001 0.000 0.784 196 N N 0.360 118.956 118.700 -0.173 0.000 2.124 196 N HA -0.097 4.643 4.740 -0.001 0.000 0.189 196 N C 1.520 176.874 175.510 -0.260 0.000 1.050 196 N CA 1.164 54.088 53.050 -0.210 0.000 0.848 196 N CB -0.944 37.384 38.487 -0.266 0.000 1.027 196 N HN 0.050 nan 8.380 nan 0.000 0.435 197 I N -2.148 118.126 120.570 -0.493 0.000 2.916 197 I HA 0.028 4.197 4.170 -0.001 0.000 0.267 197 I C 1.480 177.497 176.117 -0.166 0.000 1.263 197 I CA 1.130 62.158 61.300 -0.453 0.000 1.471 197 I CB -0.558 36.937 38.000 -0.841 0.000 1.089 197 I HN -0.017 nan 8.210 nan 0.000 0.468 198 T N 0.858 115.379 114.554 -0.054 0.000 3.081 198 T HA 0.047 4.396 4.350 -0.001 0.000 0.255 198 T C 0.974 175.761 174.700 0.145 0.000 1.113 198 T CA 0.336 62.527 62.100 0.150 0.000 1.082 198 T CB -0.517 68.478 68.868 0.213 0.000 0.939 198 T HN 0.346 nan 8.240 nan 0.000 0.506 199 N N 2.756 121.495 118.700 0.065 0.000 3.303 199 N HA 0.080 4.820 4.740 -0.001 0.000 0.304 199 N C 0.147 175.695 175.510 0.064 0.000 1.302 199 N CA -0.120 52.968 53.050 0.063 0.000 1.213 199 N CB -0.137 38.366 38.487 0.026 0.000 1.481 199 N HN 0.404 nan 8.380 nan 0.000 0.546 200 T N -3.439 111.180 114.554 0.109 0.000 2.718 200 T HA 0.337 4.687 4.350 -0.001 0.000 0.267 200 T C 0.966 175.728 174.700 0.104 0.000 0.957 200 T CA -0.431 61.735 62.100 0.110 0.000 1.025 200 T CB 0.461 69.434 68.868 0.175 0.000 1.355 200 T HN 0.099 nan 8.240 nan 0.000 0.572 201 S N -0.662 115.093 115.700 0.091 0.000 2.634 201 S HA 0.462 4.932 4.470 -0.001 0.000 0.221 201 S C 0.953 175.588 174.600 0.058 0.000 0.952 201 S CA -0.359 57.880 58.200 0.064 0.000 0.930 201 S CB -0.927 62.298 63.200 0.042 0.000 0.780 201 S HN 1.067 nan 8.310 nan 0.000 0.498 202 A N 1.779 124.649 122.820 0.084 0.000 2.522 202 A HA 0.213 4.533 4.320 -0.001 0.000 0.256 202 A C 1.161 178.782 177.584 0.061 0.000 1.086 202 A CA -0.237 51.817 52.037 0.028 0.000 0.763 202 A CB -0.042 18.996 19.000 0.063 0.000 1.024 202 A HN 0.578 nan 8.150 nan 0.000 0.502 203 E N 1.312 121.542 120.200 0.051 0.000 2.031 203 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 203 E C -0.092 176.626 176.600 0.196 0.000 0.994 203 E CA 1.204 57.665 56.400 0.102 0.000 0.800 203 E CB 0.080 29.832 29.700 0.086 0.000 0.752 203 E HN 0.706 nan 8.360 nan 0.000 0.447 204 F N 0.661 120.619 119.950 0.013 0.000 2.551 204 F HA 0.264 4.790 4.527 -0.001 0.000 0.316 204 F C -1.577 174.264 175.800 0.068 0.000 1.089 204 F CA -0.731 57.299 58.000 0.050 0.000 0.915 204 F CB 1.578 40.602 39.000 0.041 0.000 1.186 204 F HN -0.176 nan 8.300 nan 0.000 0.456 205 Q N 5.605 125.026 119.800 -0.632 0.000 2.378 205 Q HA 0.446 4.785 4.340 -0.001 0.000 0.262 205 Q C -2.247 173.493 176.000 -0.434 0.000 0.978 205 Q CA -0.986 54.542 55.803 -0.459 0.000 0.918 205 Q CB 2.379 31.112 28.738 -0.008 0.000 1.415 205 Q HN 0.783 nan 8.270 nan 0.000 0.409 206 Y N -0.844 119.140 120.300 -0.528 0.000 2.588 206 Y HA 0.902 5.452 4.550 -0.001 0.000 0.343 206 Y C -0.936 174.939 175.900 -0.041 0.000 1.065 206 Y CA -0.813 57.133 58.100 -0.258 0.000 1.038 206 Y CB 1.692 39.986 38.460 -0.275 0.000 1.297 206 Y HN 0.822 nan 8.280 nan 0.000 0.467 207 G N 1.670 110.467 108.800 -0.005 0.000 2.453 207 G HA2 0.392 4.351 3.960 -0.001 0.000 0.323 207 G HA3 0.392 4.351 3.960 -0.001 0.000 0.323 207 G C -1.793 173.119 174.900 0.021 0.000 1.198 207 G CA -1.108 43.973 45.100 -0.031 0.000 0.959 207 G HN 0.788 nan 8.290 nan 0.000 0.482 208 Q N 1.238 121.077 119.800 0.064 0.000 2.344 208 Q HA 0.286 4.626 4.340 -0.001 0.000 0.253 208 Q C -0.837 175.222 176.000 0.098 0.000 1.050 208 Q CA 0.064 55.978 55.803 0.184 0.000 0.912 208 Q CB 0.353 29.247 28.738 0.261 0.000 1.258 208 Q HN 0.434 nan 8.270 nan 0.000 0.443 209 I N 6.279 126.876 120.570 0.045 0.000 2.595 209 I HA 0.207 4.376 4.170 -0.001 0.000 0.275 209 I C -0.334 175.798 176.117 0.025 0.000 1.092 209 I CA -0.440 60.823 61.300 -0.062 0.000 1.145 209 I CB 1.025 38.889 38.000 -0.227 0.000 1.276 209 I HN 0.457 nan 8.210 nan 0.000 0.497 210 L N 5.452 126.727 121.223 0.087 0.000 2.513 210 L HA 0.101 4.441 4.340 -0.001 0.000 0.272 210 L C 0.583 177.495 176.870 0.070 0.000 1.187 210 L CA 0.111 55.014 54.840 0.106 0.000 0.895 210 L CB 0.012 42.145 42.059 0.125 0.000 1.147 210 L HN 0.549 nan 8.230 nan 0.000 0.483 211 Q N 3.118 122.954 119.800 0.061 0.000 2.352 211 Q HA 0.230 4.569 4.340 -0.001 0.000 0.260 211 Q C -0.763 175.271 176.000 0.056 0.000 0.976 211 Q CA -0.002 55.834 55.803 0.054 0.000 0.881 211 Q CB 1.125 29.892 28.738 0.048 0.000 1.235 211 Q HN 0.704 nan 8.270 nan 0.000 0.419 212 D N -1.158 119.283 120.400 0.068 0.000 3.213 212 D HA 0.003 4.642 4.640 -0.001 0.000 0.357 212 D C -0.008 176.343 176.300 0.085 0.000 1.446 212 D CA -0.080 53.964 54.000 0.073 0.000 0.893 212 D CB -0.326 40.527 40.800 0.088 0.000 1.466 212 D HN 0.312 nan 8.370 nan 0.000 0.541 213 S N -1.015 114.741 115.700 0.093 0.000 2.425 213 S HA 0.217 4.686 4.470 -0.001 0.000 0.225 213 S C 1.623 176.287 174.600 0.108 0.000 1.024 213 S CA 0.592 58.848 58.200 0.093 0.000 0.951 213 S CB -0.395 62.857 63.200 0.087 0.000 0.796 213 S HN 0.844 nan 8.310 nan 0.000 0.498 214 A N 1.693 124.589 122.820 0.127 0.000 2.640 214 A HA 0.551 4.871 4.320 -0.001 0.000 0.282 214 A C 1.615 179.286 177.584 0.144 0.000 1.357 214 A CA 0.163 52.282 52.037 0.135 0.000 0.946 214 A CB -0.514 18.570 19.000 0.140 0.000 1.065 214 A HN 0.576 nan 8.150 nan 0.000 0.541 215 S N -0.489 115.296 115.700 0.141 0.000 2.502 215 S HA 0.099 4.568 4.470 -0.001 0.000 0.215 215 S C 0.861 175.611 174.600 0.250 0.000 1.009 215 S CA -0.152 58.138 58.200 0.150 0.000 0.908 215 S CB -0.229 63.024 63.200 0.088 0.000 0.801 215 S HN 0.537 nan 8.310 nan 0.000 0.505 216 R N 1.817 122.439 120.500 0.203 0.000 3.251 216 R HA -0.145 4.195 4.340 -0.001 0.000 0.249 216 R C -0.550 175.905 176.300 0.259 0.000 0.949 216 R CA 0.823 57.044 56.100 0.200 0.000 0.645 216 R CB -2.196 28.206 30.300 0.171 0.000 1.065 216 R HN 0.564 nan 8.270 nan 0.000 0.452 217 D N 0.858 121.364 120.400 0.177 0.000 2.133 217 D HA -0.217 4.423 4.640 -0.001 0.000 0.192 217 D C 1.797 178.169 176.300 0.120 0.000 1.001 217 D CA 2.085 56.167 54.000 0.136 0.000 0.844 217 D CB -0.136 40.702 40.800 0.063 0.000 0.944 217 D HN 0.606 nan 8.370 nan 0.000 0.447 218 A N 0.525 123.392 122.820 0.078 0.000 2.172 218 A HA 0.139 4.458 4.320 -0.001 0.000 0.216 218 A C 2.204 179.799 177.584 0.018 0.000 1.154 218 A CA 1.662 53.721 52.037 0.037 0.000 0.701 218 A CB -0.265 18.749 19.000 0.023 0.000 0.789 218 A HN 0.269 nan 8.150 nan 0.000 0.465 219 A N -1.527 121.317 122.820 0.041 0.000 1.887 219 A HA 0.168 4.488 4.320 -0.001 0.000 0.212 219 A C 1.944 179.510 177.584 -0.030 0.000 1.198 219 A CA 0.903 52.922 52.037 -0.030 0.000 0.628 219 A CB -0.632 18.331 19.000 -0.061 0.000 0.847 219 A HN 0.468 nan 8.150 nan 0.000 0.449 220 Y N 0.367 120.683 120.300 0.026 0.000 2.274 220 Y HA -0.105 4.444 4.550 -0.001 0.000 0.290 220 Y C 2.847 178.732 175.900 -0.025 0.000 1.145 220 Y CA 0.914 59.021 58.100 0.012 0.000 1.203 220 Y CB -0.392 38.020 38.460 -0.079 0.000 0.984 220 Y HN 0.331 nan 8.280 nan 0.000 0.533 221 A N 0.441 123.324 122.820 0.105 0.000 2.032 221 A HA -0.236 4.083 4.320 -0.001 0.000 0.221 221 A C 1.849 179.398 177.584 -0.059 0.000 1.165 221 A CA 1.890 53.941 52.037 0.023 0.000 0.645 221 A CB -0.622 18.380 19.000 0.003 0.000 0.807 221 A HN 0.457 nan 8.150 nan 0.000 0.453 222 N N -1.732 116.858 118.700 -0.184 0.000 2.550 222 N HA -0.050 4.690 4.740 -0.001 0.000 0.186 222 N C 0.551 175.740 175.510 -0.535 0.000 1.110 222 N CA 1.115 53.932 53.050 -0.389 0.000 0.912 222 N CB -0.229 37.921 38.487 -0.563 0.000 0.968 222 N HN 0.729 nan 8.380 nan 0.000 0.448 223 Y N -0.650 119.648 120.300 -0.003 0.000 2.652 223 Y HA 0.338 4.888 4.550 -0.001 0.000 0.275 223 Y C 1.024 176.940 175.900 0.027 0.000 1.133 223 Y CA -0.309 57.797 58.100 0.010 0.000 1.246 223 Y CB 0.364 38.810 38.460 -0.024 0.000 1.334 223 Y HN -0.093 nan 8.280 nan 0.000 0.493 224 M N -1.691 117.999 119.600 0.150 0.000 2.721 224 M HA 0.524 5.003 4.480 -0.001 0.000 0.271 224 M C -1.899 174.445 176.300 0.073 0.000 1.259 224 M CA -0.978 54.389 55.300 0.111 0.000 0.835 224 M CB 2.036 34.718 32.600 0.136 0.000 1.689 224 M HN -0.294 nan 8.290 nan 0.000 0.470 225 D N 1.710 122.145 120.400 0.058 0.000 2.357 225 D HA 0.520 5.160 4.640 -0.001 0.000 0.242 225 D C -0.286 176.076 176.300 0.103 0.000 1.153 225 D CA -0.014 54.026 54.000 0.068 0.000 0.918 225 D CB 1.509 42.358 40.800 0.081 0.000 1.181 225 D HN 0.598 nan 8.370 nan 0.000 0.435 226 V N -2.196 117.748 119.914 0.050 0.000 3.046 226 V HA 0.757 4.876 4.120 -0.001 0.000 0.316 226 V C -0.021 176.068 176.094 -0.009 0.000 1.104 226 V CA -1.000 61.325 62.300 0.042 0.000 1.006 226 V CB 1.543 33.366 31.823 -0.001 0.000 1.058 226 V HN 0.613 nan 8.190 nan 0.000 0.440 227 T N 0.147 114.691 114.554 -0.017 0.000 2.771 227 T HA 0.706 5.055 4.350 -0.001 0.000 0.291 227 T C 0.225 174.757 174.700 -0.280 0.000 0.954 227 T CA 0.164 62.143 62.100 -0.202 0.000 1.045 227 T CB 1.128 69.925 68.868 -0.119 0.000 0.917 227 T HN 1.621 nan 8.240 nan 0.000 0.484 228 A N 3.229 125.804 122.820 -0.409 0.000 3.004 228 A HA 0.449 4.769 4.320 -0.001 0.000 0.286 228 A C 1.642 179.070 177.584 -0.259 0.000 1.632 228 A CA -0.434 51.453 52.037 -0.250 0.000 1.339 228 A CB -0.797 18.089 19.000 -0.190 0.000 1.136 228 A HN 1.014 nan 8.150 nan 0.000 0.577 229 S N 1.720 117.336 115.700 -0.140 0.000 2.383 229 S HA -0.174 4.295 4.470 -0.001 0.000 0.227 229 S C 1.535 176.220 174.600 0.142 0.000 1.026 229 S CA 1.314 59.551 58.200 0.060 0.000 0.981 229 S CB -0.342 62.960 63.200 0.169 0.000 0.818 229 S HN 0.669 nan 8.310 nan 0.000 0.472 230 N N 0.886 119.654 118.700 0.113 0.000 2.142 230 N HA -0.050 4.690 4.740 -0.001 0.000 0.186 230 N C 1.467 177.093 175.510 0.193 0.000 1.023 230 N CA 1.385 54.532 53.050 0.162 0.000 0.852 230 N CB -0.752 37.809 38.487 0.124 0.000 0.998 230 N HN 0.547 nan 8.380 nan 0.000 0.424 231 Y N 1.673 121.994 120.300 0.034 0.000 2.165 231 Y HA -0.105 4.445 4.550 -0.001 0.000 0.286 231 Y C 2.342 178.280 175.900 0.064 0.000 1.155 231 Y CA 1.719 59.841 58.100 0.037 0.000 1.164 231 Y CB -0.772 37.734 38.460 0.077 0.000 0.978 231 Y HN 0.042 nan 8.280 nan 0.000 0.513 232 G N -1.233 107.613 108.800 0.078 0.000 2.450 232 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.220 232 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.220 232 G C 1.745 176.726 174.900 0.136 0.000 1.130 232 G CA 1.108 46.294 45.100 0.142 0.000 0.760 232 G HN 0.623 nan 8.290 nan 0.000 0.557 233 H N 0.404 119.511 119.070 0.061 0.000 2.389 233 H HA -0.020 4.535 4.556 -0.001 0.000 0.299 233 H C 2.592 177.915 175.328 -0.008 0.000 1.081 233 H CA 1.241 57.318 56.048 0.048 0.000 1.345 233 H CB 0.205 30.000 29.762 0.055 0.000 1.393 233 H HN 0.343 nan 8.280 nan 0.000 0.520 234 S N 0.991 116.558 115.700 -0.223 0.000 2.356 234 S HA -0.126 4.343 4.470 -0.001 0.000 0.223 234 S C 2.244 176.675 174.600 -0.282 0.000 1.032 234 S CA 1.072 59.097 58.200 -0.292 0.000 1.005 234 S CB -0.111 62.951 63.200 -0.230 0.000 0.867 234 S HN 0.327 nan 8.310 nan 0.000 0.449 235 I N 1.826 122.195 120.570 -0.335 0.000 2.127 235 I HA -0.163 4.006 4.170 -0.001 0.000 0.241 235 I C 2.477 178.545 176.117 -0.082 0.000 1.075 235 I CA 1.541 62.691 61.300 -0.250 0.000 1.334 235 I CB -1.167 36.674 38.000 -0.266 0.000 1.040 235 I HN 0.272 nan 8.210 nan 0.000 0.405 236 R N 0.159 120.657 120.500 -0.004 0.000 2.096 236 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 236 R C 2.494 178.897 176.300 0.172 0.000 1.127 236 R CA 1.605 57.803 56.100 0.163 0.000 0.968 236 R CB -0.209 30.241 30.300 0.250 0.000 0.861 236 R HN 0.315 nan 8.270 nan 0.000 0.440 237 S N 0.666 116.344 115.700 -0.037 0.000 2.356 237 S HA -0.152 4.318 4.470 -0.001 0.000 0.223 237 S C 2.090 176.659 174.600 -0.052 0.000 1.032 237 S CA 1.222 59.362 58.200 -0.100 0.000 1.005 237 S CB -0.239 62.808 63.200 -0.256 0.000 0.867 237 S HN 0.485 nan 8.310 nan 0.000 0.449 238 A N 1.733 124.517 122.820 -0.060 0.000 1.865 238 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 238 A C 2.147 179.742 177.584 0.018 0.000 1.191 238 A CA 1.478 53.494 52.037 -0.035 0.000 0.623 238 A CB -0.968 17.994 19.000 -0.064 0.000 0.826 238 A HN 0.451 nan 8.150 nan 0.000 0.444 239 L N -0.888 120.376 121.223 0.069 0.000 2.127 239 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 239 L C 2.585 179.587 176.870 0.221 0.000 1.089 239 L CA 1.760 56.691 54.840 0.152 0.000 0.757 239 L CB -0.410 41.763 42.059 0.190 0.000 0.899 239 L HN 0.393 nan 8.230 nan 0.000 0.434 240 K N 0.897 121.402 120.400 0.176 0.000 2.002 240 K HA -0.145 4.174 4.320 -0.001 0.000 0.209 240 K C 1.619 178.170 176.600 -0.080 0.000 1.048 240 K CA 1.671 57.904 56.287 -0.089 0.000 0.930 240 K CB -0.200 32.118 32.500 -0.304 0.000 0.714 240 K HN 0.237 nan 8.250 nan 0.000 0.438 241 N N 1.146 119.815 118.700 -0.051 0.000 2.461 241 N HA -0.017 4.723 4.740 -0.001 0.000 0.188 241 N C -0.416 175.091 175.510 -0.006 0.000 1.134 241 N CA 0.365 53.390 53.050 -0.040 0.000 0.878 241 N CB 0.266 38.729 38.487 -0.041 0.000 0.972 241 N HN 0.174 nan 8.380 nan 0.000 0.456 242 R N -0.218 120.294 120.500 0.020 0.000 3.875 242 R HA -0.163 4.177 4.340 -0.001 0.000 0.321 242 R C -0.381 175.936 176.300 0.028 0.000 1.196 242 R CA 0.385 56.507 56.100 0.035 0.000 0.868 242 R CB -2.831 27.489 30.300 0.034 0.000 1.333 242 R HN 0.269 nan 8.270 nan 0.000 0.522 243 N N 1.167 119.878 118.700 0.017 0.000 2.621 243 N HA 0.208 4.947 4.740 -0.001 0.000 0.237 243 N C 0.335 175.858 175.510 0.022 0.000 0.997 243 N CA -0.364 52.697 53.050 0.018 0.000 0.918 243 N CB 0.541 39.031 38.487 0.005 0.000 1.122 243 N HN 0.215 nan 8.380 nan 0.000 0.510 244 L N 2.035 123.285 121.223 0.045 0.000 2.888 244 L HA 0.324 4.664 4.340 -0.001 0.000 0.237 244 L C 1.319 178.251 176.870 0.103 0.000 1.288 244 L CA -0.611 54.268 54.840 0.065 0.000 1.110 244 L CB -0.158 41.961 42.059 0.100 0.000 1.441 244 L HN 0.473 nan 8.230 nan 0.000 0.474 245 G N -0.256 108.581 108.800 0.062 0.000 2.248 245 G HA2 0.172 4.131 3.960 -0.001 0.000 0.260 245 G HA3 0.172 4.131 3.960 -0.001 0.000 0.260 245 G C 1.097 176.042 174.900 0.075 0.000 1.214 245 G CA -0.397 44.739 45.100 0.059 0.000 0.979 245 G HN 0.087 nan 8.290 nan 0.000 0.454 246 V N 3.145 123.114 119.914 0.093 0.000 2.370 246 V HA -0.271 3.848 4.120 -0.001 0.000 0.252 246 V C 3.009 179.143 176.094 0.067 0.000 1.068 246 V CA 2.565 64.926 62.300 0.101 0.000 1.061 246 V CB -0.545 31.312 31.823 0.057 0.000 0.656 246 V HN 0.746 nan 8.190 nan 0.000 0.455 247 S N 0.958 116.682 115.700 0.041 0.000 2.387 247 S HA -0.225 4.244 4.470 -0.001 0.000 0.230 247 S C 1.693 176.320 174.600 0.045 0.000 1.035 247 S CA 1.894 60.112 58.200 0.029 0.000 1.014 247 S CB -0.460 62.749 63.200 0.015 0.000 0.836 247 S HN 0.873 nan 8.310 nan 0.000 0.466 248 N N 1.945 120.673 118.700 0.045 0.000 2.305 248 N HA 0.016 4.756 4.740 -0.001 0.000 0.179 248 N C 1.419 176.967 175.510 0.062 0.000 1.019 248 N CA 0.753 53.832 53.050 0.047 0.000 0.869 248 N CB -0.441 38.053 38.487 0.012 0.000 1.000 248 N HN 0.600 nan 8.380 nan 0.000 0.431 249 I N -0.001 120.602 120.570 0.054 0.000 3.832 249 I HA 0.269 4.438 4.170 -0.001 0.000 0.324 249 I C 0.755 176.969 176.117 0.162 0.000 1.447 249 I CA -0.213 61.122 61.300 0.059 0.000 1.242 249 I CB -0.128 37.853 38.000 -0.032 0.000 1.212 249 I HN -0.005 nan 8.210 nan 0.000 0.415 250 S N -1.267 114.510 115.700 0.128 0.000 2.628 250 S HA 0.127 4.597 4.470 -0.001 0.000 0.246 250 S C 0.521 175.062 174.600 -0.098 0.000 1.062 250 S CA -0.205 58.002 58.200 0.013 0.000 1.028 250 S CB -0.257 62.963 63.200 0.033 0.000 0.985 250 S HN 0.594 nan 8.310 nan 0.000 0.551 251 H N 0.897 119.921 119.070 -0.077 0.000 2.562 251 H HA 0.455 5.011 4.556 -0.001 0.000 0.314 251 H C -0.243 175.051 175.328 -0.056 0.000 1.079 251 H CA -0.966 55.035 56.048 -0.078 0.000 1.349 251 H CB 0.382 30.153 29.762 0.016 0.000 1.432 251 H HN 0.136 nan 8.280 nan 0.000 0.479 252 Y N 3.691 123.750 120.300 -0.402 0.000 2.632 252 Y HA 0.103 4.652 4.550 -0.001 0.000 0.301 252 Y C 1.694 177.407 175.900 -0.312 0.000 1.172 252 Y CA 0.773 58.571 58.100 -0.503 0.000 1.328 252 Y CB -0.691 37.444 38.460 -0.541 0.000 1.016 252 Y HN 0.911 nan 8.280 nan 0.000 0.529 253 A N 0.268 122.810 122.820 -0.462 0.000 2.745 253 A HA -0.144 4.176 4.320 -0.001 0.000 0.296 253 A C 0.697 178.213 177.584 -0.115 0.000 1.500 253 A CA 1.058 52.959 52.037 -0.228 0.000 0.766 253 A CB -1.802 17.229 19.000 0.051 0.000 1.030 253 A HN 0.337 nan 8.150 nan 0.000 0.489 254 S N -1.168 114.423 115.700 -0.182 0.000 2.565 254 S HA 0.563 5.033 4.470 -0.001 0.000 0.269 254 S C -0.079 174.509 174.600 -0.020 0.000 1.153 254 S CA 0.204 58.370 58.200 -0.057 0.000 0.835 254 S CB 1.092 64.256 63.200 -0.061 0.000 1.122 254 S HN 0.817 nan 8.310 nan 0.000 0.462 255 D N 1.460 121.872 120.400 0.019 0.000 2.342 255 D HA 0.171 4.811 4.640 -0.001 0.000 0.221 255 D C 0.361 176.671 176.300 0.017 0.000 1.101 255 D CA 0.066 54.092 54.000 0.042 0.000 0.837 255 D CB -0.053 40.779 40.800 0.054 0.000 0.938 255 D HN 0.207 nan 8.370 nan 0.000 0.508 256 V N 1.519 121.425 119.914 -0.013 0.000 2.539 256 V HA 0.297 4.416 4.120 -0.001 0.000 0.292 256 V C 0.781 176.839 176.094 -0.060 0.000 1.045 256 V CA -0.989 61.290 62.300 -0.034 0.000 0.945 256 V CB 1.607 33.400 31.823 -0.050 0.000 0.993 256 V HN 0.272 nan 8.190 nan 0.000 0.464 257 S N 3.155 118.821 115.700 -0.055 0.000 2.585 257 S HA 0.398 4.868 4.470 -0.001 0.000 0.273 257 S C 1.287 175.796 174.600 -0.151 0.000 1.339 257 S CA 0.012 58.173 58.200 -0.065 0.000 1.028 257 S CB 1.355 64.533 63.200 -0.037 0.000 0.906 257 S HN 1.138 nan 8.310 nan 0.000 0.528 258 A N 1.299 123.994 122.820 -0.209 0.000 2.131 258 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 258 A C 1.427 178.865 177.584 -0.244 0.000 1.158 258 A CA 1.559 53.355 52.037 -0.401 0.000 0.665 258 A CB -1.194 17.547 19.000 -0.431 0.000 0.795 258 A HN 1.018 nan 8.150 nan 0.000 0.460 259 D N -1.824 118.498 120.400 -0.129 0.000 2.336 259 D HA 0.039 4.678 4.640 -0.001 0.000 0.229 259 D C 0.744 177.016 176.300 -0.047 0.000 1.061 259 D CA 0.322 54.276 54.000 -0.077 0.000 0.875 259 D CB 0.273 41.046 40.800 -0.045 0.000 0.904 259 D HN 0.120 nan 8.370 nan 0.000 0.525 260 K N 0.209 120.564 120.400 -0.075 0.000 2.619 260 K HA 0.262 4.581 4.320 -0.001 0.000 0.201 260 K C -0.807 175.748 176.600 -0.075 0.000 1.090 260 K CA -0.485 55.781 56.287 -0.036 0.000 1.063 260 K CB 1.147 33.627 32.500 -0.033 0.000 0.810 260 K HN 0.129 nan 8.250 nan 0.000 0.506 261 L N 0.519 121.655 121.223 -0.146 0.000 2.362 261 L HA 0.452 4.791 4.340 -0.001 0.000 0.271 261 L C -0.611 176.130 176.870 -0.215 0.000 1.002 261 L CA -0.964 53.739 54.840 -0.228 0.000 0.818 261 L CB 2.237 44.039 42.059 -0.429 0.000 1.298 261 L HN -0.250 nan 8.230 nan 0.000 0.420 262 V N 1.740 121.509 119.914 -0.243 0.000 2.417 262 V HA 0.704 4.823 4.120 -0.001 0.000 0.291 262 V C 0.109 176.005 176.094 -0.331 0.000 1.024 262 V CA -0.476 61.658 62.300 -0.277 0.000 0.861 262 V CB 1.837 33.370 31.823 -0.483 0.000 0.985 262 V HN 0.914 nan 8.190 nan 0.000 0.436 263 T N 1.193 115.621 114.554 -0.211 0.000 2.940 263 T HA 0.900 5.250 4.350 -0.001 0.000 0.288 263 T C -0.975 173.760 174.700 0.060 0.000 1.045 263 T CA -0.626 61.364 62.100 -0.183 0.000 1.018 263 T CB 2.441 71.318 68.868 0.015 0.000 1.151 263 T HN 0.979 nan 8.240 nan 0.000 0.529 264 W N -1.173 120.236 121.300 0.183 0.000 2.926 264 W HA 0.639 5.298 4.660 -0.001 0.000 0.361 264 W C -0.719 175.870 176.519 0.118 0.000 1.195 264 W CA -1.083 56.367 57.345 0.175 0.000 1.177 264 W CB -0.009 29.521 29.460 0.117 0.000 1.453 264 W HN 0.399 nan 8.180 nan 0.000 0.571 265 V N 0.920 121.113 119.914 0.464 0.000 2.795 265 V HA 0.128 4.247 4.120 -0.001 0.000 0.243 265 V C 0.235 176.419 176.094 0.150 0.000 1.069 265 V CA 1.909 64.349 62.300 0.234 0.000 1.089 265 V CB -0.325 31.559 31.823 0.101 0.000 0.756 265 V HN 0.602 nan 8.190 nan 0.000 0.471 266 E N -0.452 119.709 120.200 -0.064 0.000 2.423 266 E HA 0.577 4.927 4.350 -0.001 0.000 0.280 266 E C -0.994 175.015 176.600 -0.985 0.000 1.030 266 E CA -0.555 55.575 56.400 -0.450 0.000 0.812 266 E CB 1.955 31.428 29.700 -0.378 0.000 1.313 266 E HN 0.137 nan 8.360 nan 0.000 0.456 267 S N -0.395 114.536 115.700 -1.283 0.000 2.726 267 S HA 0.288 4.757 4.470 -0.001 0.000 0.308 267 S C 1.093 174.832 174.600 -1.436 0.000 1.115 267 S CA -0.259 57.065 58.200 -1.459 0.000 0.965 267 S CB 0.668 62.844 63.200 -1.707 0.000 1.145 267 S HN 0.818 nan 8.310 nan 0.000 0.532 268 H N 0.058 118.349 119.070 -1.298 0.000 2.456 268 H HA -0.060 4.496 4.556 -0.000 0.000 0.296 268 H C 0.583 175.277 175.328 -1.057 0.000 1.079 268 H CA 1.565 56.684 56.048 -1.548 0.000 1.322 268 H CB -0.597 28.506 29.762 -1.100 0.000 1.388 268 H HN 0.628 nan 8.280 nan 0.000 0.538 269 D N 1.185 120.881 120.400 -1.174 0.000 2.091 269 D HA -0.112 4.528 4.640 -0.001 0.000 0.199 269 D C 2.357 178.366 176.300 -0.485 0.000 0.980 269 D CA 2.549 56.137 54.000 -0.686 0.000 0.831 269 D CB -0.221 40.263 40.800 -0.526 0.000 0.987 269 D HN 0.612 nan 8.370 nan 0.000 0.460 270 T N -1.253 112.995 114.554 -0.510 0.000 2.803 270 T HA -0.241 4.108 4.350 -0.001 0.000 0.269 270 T C 2.030 176.527 174.700 -0.338 0.000 1.052 270 T CA 1.015 62.904 62.100 -0.351 0.000 1.136 270 T CB -0.590 68.092 68.868 -0.309 0.000 0.864 270 T HN 0.186 nan 8.240 nan 0.000 0.467 271 Y N 1.746 121.687 120.300 -0.599 0.000 2.230 271 Y HA 0.474 5.024 4.550 -0.001 0.000 0.294 271 Y C 2.732 178.368 175.900 -0.440 0.000 1.120 271 Y CA 0.682 58.470 58.100 -0.520 0.000 1.129 271 Y CB -0.614 37.462 38.460 -0.640 0.000 1.040 271 Y HN 0.231 nan 8.280 nan 0.000 0.519 272 A N 0.294 122.887 122.820 -0.378 0.000 2.021 272 A HA 0.025 4.345 4.320 -0.001 0.000 0.216 272 A C 0.993 178.616 177.584 0.066 0.000 1.163 272 A CA 0.204 52.080 52.037 -0.268 0.000 0.676 272 A CB -0.675 17.868 19.000 -0.762 0.000 0.818 272 A HN 0.424 nan 8.150 nan 0.000 0.453 273 N N 0.819 119.530 118.700 0.018 0.000 2.371 273 N HA 0.033 4.772 4.740 -0.001 0.000 0.243 273 N C 0.056 175.603 175.510 0.062 0.000 1.287 273 N CA -0.034 53.128 53.050 0.186 0.000 0.911 273 N CB 0.364 38.893 38.487 0.070 0.000 1.142 273 N HN 0.113 nan 8.380 nan 0.000 0.451 274 D N 0.108 120.552 120.400 0.072 0.000 2.351 274 D HA -0.144 4.496 4.640 -0.001 0.000 0.216 274 D C 0.920 177.193 176.300 -0.045 0.000 0.968 274 D CA 0.804 54.812 54.000 0.012 0.000 0.899 274 D CB -0.109 40.693 40.800 0.004 0.000 0.907 274 D HN 0.627 nan 8.370 nan 0.000 0.514 275 D N 0.430 120.794 120.400 -0.060 0.000 2.183 275 D HA -0.139 4.500 4.640 -0.001 0.000 0.203 275 D C 0.294 176.540 176.300 -0.090 0.000 0.969 275 D CA 0.393 54.348 54.000 -0.074 0.000 0.842 275 D CB -0.523 40.228 40.800 -0.081 0.000 0.957 275 D HN 0.120 nan 8.370 nan 0.000 0.484 276 E N -0.331 119.787 120.200 -0.137 0.000 2.389 276 E HA -0.335 4.015 4.350 -0.001 0.000 0.243 276 E C 0.673 177.222 176.600 -0.085 0.000 1.154 276 E CA 0.673 56.963 56.400 -0.182 0.000 0.723 276 E CB -1.413 28.185 29.700 -0.169 0.000 1.261 276 E HN 0.704 nan 8.360 nan 0.000 0.390 277 E N 0.806 120.958 120.200 -0.080 0.000 2.118 277 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 277 E C 1.585 178.270 176.600 0.141 0.000 0.992 277 E CA 2.018 58.426 56.400 0.013 0.000 0.804 277 E CB 0.079 29.756 29.700 -0.039 0.000 0.741 277 E HN 0.336 nan 8.360 nan 0.000 0.458 278 S N -2.029 113.650 115.700 -0.036 0.000 2.666 278 S HA 0.133 4.602 4.470 -0.001 0.000 0.239 278 S C 1.359 175.717 174.600 -0.404 0.000 1.031 278 S CA 0.040 58.117 58.200 -0.204 0.000 1.015 278 S CB 0.246 63.304 63.200 -0.237 0.000 0.981 278 S HN 0.211 nan 8.310 nan 0.000 0.547 279 T N 2.193 116.588 114.554 -0.266 0.000 2.881 279 T HA -0.098 4.251 4.350 -0.001 0.000 0.270 279 T C 1.758 176.354 174.700 -0.173 0.000 1.068 279 T CA 1.234 63.141 62.100 -0.321 0.000 1.131 279 T CB -0.696 67.882 68.868 -0.484 0.000 0.871 279 T HN 0.822 nan 8.240 nan 0.000 0.479 280 W N 1.988 123.233 121.300 -0.092 0.000 2.325 280 W HA -0.011 4.649 4.660 -0.000 0.000 0.299 280 W C 0.808 177.316 176.519 -0.019 0.000 1.215 280 W CA 0.120 57.432 57.345 -0.055 0.000 1.244 280 W CB -1.266 28.163 29.460 -0.050 0.000 1.140 280 W HN 0.214 nan 8.180 nan 0.000 0.523 281 M N 2.083 121.177 119.600 -0.842 0.000 2.203 281 M HA -0.018 4.462 4.480 -0.001 0.000 0.285 281 M C 0.904 177.061 176.300 -0.237 0.000 1.093 281 M CA 1.513 56.346 55.300 -0.779 0.000 1.126 281 M CB 0.052 32.055 32.600 -0.995 0.000 1.374 281 M HN 0.020 nan 8.290 nan 0.000 0.426 282 S N -1.343 114.264 115.700 -0.155 0.000 2.704 282 S HA 0.351 4.820 4.470 -0.001 0.000 0.296 282 S C 0.034 174.603 174.600 -0.051 0.000 1.138 282 S CA -0.953 57.218 58.200 -0.048 0.000 0.875 282 S CB 1.446 64.654 63.200 0.014 0.000 1.151 282 S HN 0.628 nan 8.310 nan 0.000 0.500 283 D N 1.056 121.449 120.400 -0.012 0.000 2.158 283 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 283 D C 1.151 177.460 176.300 0.014 0.000 0.995 283 D CA 1.446 55.448 54.000 0.003 0.000 0.846 283 D CB -0.311 40.504 40.800 0.025 0.000 0.941 283 D HN 0.568 nan 8.370 nan 0.000 0.456 284 D N 0.564 120.977 120.400 0.021 0.000 2.144 284 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 284 D C 1.458 177.777 176.300 0.032 0.000 0.984 284 D CA 0.758 54.780 54.000 0.037 0.000 0.834 284 D CB -0.084 40.743 40.800 0.045 0.000 0.955 284 D HN 0.298 nan 8.370 nan 0.000 0.465 285 D N 0.395 120.797 120.400 0.003 0.000 2.178 285 D HA -0.060 4.580 4.640 -0.001 0.000 0.202 285 D C 2.317 178.597 176.300 -0.032 0.000 0.974 285 D CA 0.382 54.373 54.000 -0.015 0.000 0.841 285 D CB 0.142 40.884 40.800 -0.097 0.000 0.953 285 D HN 0.306 nan 8.370 nan 0.000 0.478 286 I N 0.981 121.521 120.570 -0.050 0.000 2.286 286 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 286 I C 2.585 178.754 176.117 0.086 0.000 1.104 286 I CA 0.743 62.023 61.300 -0.032 0.000 1.397 286 I CB -0.113 37.825 38.000 -0.103 0.000 1.072 286 I HN -0.140 nan 8.210 nan 0.000 0.417 287 R N 0.844 121.404 120.500 0.101 0.000 2.083 287 R HA -0.156 4.183 4.340 -0.001 0.000 0.237 287 R C 2.323 178.727 176.300 0.174 0.000 1.137 287 R CA 1.423 57.623 56.100 0.166 0.000 0.951 287 R CB -0.566 29.805 30.300 0.119 0.000 0.851 287 R HN 0.349 nan 8.270 nan 0.000 0.434 288 L N -0.523 120.761 121.223 0.102 0.000 2.093 288 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 288 L C 2.615 179.504 176.870 0.032 0.000 1.085 288 L CA 1.321 56.198 54.840 0.062 0.000 0.755 288 L CB -0.838 41.246 42.059 0.042 0.000 0.904 288 L HN 0.355 nan 8.230 nan 0.000 0.435 289 G N -0.653 108.182 108.800 0.059 0.000 2.418 289 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 289 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 289 G C 1.454 176.439 174.900 0.143 0.000 1.158 289 G CA 0.250 45.378 45.100 0.047 0.000 0.771 289 G HN 0.489 nan 8.290 nan 0.000 0.545 290 W N 1.579 122.892 121.300 0.022 0.000 2.358 290 W HA -0.078 4.581 4.660 -0.001 0.000 0.303 290 W C 2.642 179.204 176.519 0.071 0.000 1.208 290 W CA 1.411 58.815 57.345 0.098 0.000 1.274 290 W CB -0.080 29.502 29.460 0.203 0.000 1.138 290 W HN 0.327 nan 8.180 nan 0.000 0.515 291 A N 0.310 123.216 122.820 0.143 0.000 1.908 291 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 291 A C 2.000 179.511 177.584 -0.123 0.000 1.181 291 A CA 2.340 54.376 52.037 -0.001 0.000 0.627 291 A CB -1.150 17.872 19.000 0.038 0.000 0.818 291 A HN 0.163 nan 8.150 nan 0.000 0.445 292 V N 0.656 120.405 119.914 -0.276 0.000 2.307 292 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 292 V C 2.501 178.457 176.094 -0.231 0.000 1.045 292 V CA 2.060 63.994 62.300 -0.609 0.000 1.024 292 V CB -0.812 30.585 31.823 -0.710 0.000 0.651 292 V HN 0.786 nan 8.190 nan 0.000 0.449 293 I N -0.754 119.752 120.570 -0.105 0.000 2.703 293 I HA 0.169 4.339 4.170 -0.001 0.000 0.259 293 I C 2.075 178.136 176.117 -0.092 0.000 1.151 293 I CA 1.433 62.743 61.300 0.017 0.000 1.470 293 I CB -0.441 37.631 38.000 0.120 0.000 1.112 293 I HN 0.095 nan 8.210 nan 0.000 0.437 294 A N 1.285 123.890 122.820 -0.358 0.000 2.259 294 A HA 0.114 4.433 4.320 -0.001 0.000 0.208 294 A C 2.106 179.741 177.584 0.085 0.000 1.201 294 A CA 0.820 52.615 52.037 -0.403 0.000 0.824 294 A CB -0.683 17.578 19.000 -1.231 0.000 0.838 294 A HN 0.652 nan 8.150 nan 0.000 0.485 295 S N -1.205 114.568 115.700 0.123 0.000 2.512 295 S HA 0.217 4.687 4.470 -0.001 0.000 0.216 295 S C 0.889 175.632 174.600 0.238 0.000 1.006 295 S CA -0.535 57.845 58.200 0.300 0.000 0.915 295 S CB 0.153 63.499 63.200 0.244 0.000 0.824 295 S HN 0.405 nan 8.310 nan 0.000 0.497 296 R N 2.846 123.451 120.500 0.176 0.000 2.774 296 R HA 0.383 4.722 4.340 -0.001 0.000 0.269 296 R C 0.337 176.665 176.300 0.047 0.000 1.068 296 R CA 0.345 56.531 56.100 0.145 0.000 1.180 296 R CB 0.190 30.612 30.300 0.203 0.000 1.077 296 R HN 0.564 nan 8.270 nan 0.000 0.513 297 S N -1.490 114.225 115.700 0.025 0.000 2.549 297 S HA 0.534 5.003 4.470 -0.001 0.000 0.297 297 S C 1.030 175.614 174.600 -0.028 0.000 1.115 297 S CA -0.068 58.097 58.200 -0.059 0.000 1.059 297 S CB 1.916 65.072 63.200 -0.074 0.000 1.046 297 S HN 0.848 nan 8.310 nan 0.000 0.506 298 G N 1.503 110.263 108.800 -0.066 0.000 2.377 298 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.250 298 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.250 298 G C 0.300 175.155 174.900 -0.074 0.000 1.039 298 G CA 0.464 45.528 45.100 -0.060 0.000 0.625 298 G HN 1.891 nan 8.290 nan 0.000 0.526 299 S N 0.273 115.926 115.700 -0.079 0.000 2.554 299 S HA 0.634 5.103 4.470 -0.001 0.000 0.278 299 S C -0.123 174.451 174.600 -0.043 0.000 1.242 299 S CA 0.329 58.438 58.200 -0.152 0.000 1.051 299 S CB 1.987 65.002 63.200 -0.308 0.000 0.986 299 S HN 0.534 nan 8.310 nan 0.000 0.502 300 T N 5.489 119.988 114.554 -0.091 0.000 2.738 300 T HA 0.411 4.760 4.350 -0.001 0.000 0.298 300 T C -2.396 172.251 174.700 -0.089 0.000 0.962 300 T CA -1.126 60.915 62.100 -0.099 0.000 0.972 300 T CB 0.707 69.474 68.868 -0.169 0.000 0.928 300 T HN 0.554 nan 8.240 nan 0.000 0.474 301 P HA 0.262 nan 4.420 nan 0.000 0.279 301 P C -0.900 176.576 177.300 0.293 0.000 1.239 301 P CA -0.667 62.450 63.100 0.028 0.000 0.789 301 P CB 1.166 32.678 31.700 -0.314 0.000 0.933 302 L N 5.002 126.510 121.223 0.475 0.000 2.342 302 L HA 0.415 4.755 4.340 -0.001 0.000 0.276 302 L C -1.145 176.076 176.870 0.586 0.000 0.997 302 L CA -0.972 54.163 54.840 0.493 0.000 0.838 302 L CB 0.660 42.967 42.059 0.412 0.000 1.224 302 L HN 0.278 nan 8.230 nan 0.000 0.416 303 F N 5.824 125.948 119.950 0.290 0.000 2.420 303 F HA 0.270 4.796 4.527 -0.001 0.000 0.352 303 F C -0.517 175.301 175.800 0.029 0.000 1.108 303 F CA -0.334 57.610 58.000 -0.093 0.000 1.162 303 F CB 0.832 39.550 39.000 -0.471 0.000 1.118 303 F HN 0.420 nan 8.300 nan 0.000 0.510 304 F N 6.092 125.758 119.950 -0.472 0.000 2.404 304 F HA 0.310 4.837 4.527 -0.001 0.000 0.358 304 F C 0.098 175.725 175.800 -0.289 0.000 1.120 304 F CA -0.474 57.344 58.000 -0.303 0.000 1.144 304 F CB 0.647 39.411 39.000 -0.393 0.000 1.133 304 F HN 0.326 nan 8.300 nan 0.000 0.495 305 S N 7.542 122.845 115.700 -0.662 0.000 2.405 305 S HA 0.332 4.802 4.470 -0.001 0.000 0.291 305 S C 0.254 174.332 174.600 -0.871 0.000 1.137 305 S CA -0.719 57.232 58.200 -0.415 0.000 1.061 305 S CB -0.266 62.886 63.200 -0.079 0.000 1.001 305 S HN 0.674 nan 8.310 nan 0.000 0.507 306 R N 4.164 124.205 120.500 -0.765 0.000 2.560 306 R HA 0.319 4.658 4.340 -0.001 0.000 0.270 306 R C -2.627 173.549 176.300 -0.207 0.000 1.074 306 R CA -1.954 53.713 56.100 -0.722 0.000 1.140 306 R CB -0.447 29.491 30.300 -0.603 0.000 1.073 306 R HN 0.376 nan 8.270 nan 0.000 0.527 307 P HA -0.056 nan 4.420 nan 0.000 0.266 307 P C -0.547 176.802 177.300 0.082 0.000 1.195 307 P CA 0.029 63.210 63.100 0.135 0.000 0.768 307 P CB 0.418 32.318 31.700 0.334 0.000 0.838 308 E N 2.327 122.558 120.200 0.051 0.000 2.606 308 E HA 0.189 4.539 4.350 -0.001 0.000 0.248 308 E C 1.312 177.953 176.600 0.068 0.000 1.005 308 E CA 1.728 58.151 56.400 0.037 0.000 0.946 308 E CB -1.040 28.664 29.700 0.007 0.000 0.928 308 E HN 0.692 nan 8.360 nan 0.000 0.494 309 G N 2.751 111.589 108.800 0.064 0.000 2.176 309 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.253 309 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.253 309 G C 0.546 175.505 174.900 0.099 0.000 0.979 309 G CA -0.079 45.065 45.100 0.073 0.000 0.641 309 G HN 0.890 nan 8.290 nan 0.000 0.530 310 G N -0.652 108.227 108.800 0.132 0.000 2.572 310 G HA2 0.809 4.768 3.960 -0.001 0.000 0.261 310 G HA3 0.809 4.768 3.960 -0.001 0.000 0.261 310 G C 0.641 175.640 174.900 0.165 0.000 1.197 310 G CA 0.825 46.049 45.100 0.207 0.000 0.870 310 G HN 1.960 nan 8.290 nan 0.000 0.548 311 G N -0.188 108.714 108.800 0.170 0.000 2.406 311 G HA2 0.205 4.165 3.960 -0.001 0.000 0.680 311 G HA3 0.205 4.165 3.960 -0.001 0.000 0.680 311 G C -0.002 174.919 174.900 0.035 0.000 1.338 311 G CA -0.039 45.117 45.100 0.094 0.000 0.941 311 G HN 1.462 nan 8.290 nan 0.000 0.633 312 N N -0.749 117.965 118.700 0.024 0.000 2.754 312 N HA -0.147 4.592 4.740 -0.001 0.000 0.248 312 N C 1.713 177.244 175.510 0.035 0.000 1.093 312 N CA 3.034 56.115 53.050 0.051 0.000 0.699 312 N CB -1.180 37.336 38.487 0.050 0.000 1.016 312 N HN 2.640 nan 8.380 nan 0.000 0.552 313 G N -2.338 106.463 108.800 0.002 0.000 2.299 313 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.237 313 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.237 313 G C 0.037 174.868 174.900 -0.115 0.000 1.027 313 G CA 0.204 45.280 45.100 -0.040 0.000 0.619 313 G HN 0.490 nan 8.290 nan 0.000 0.513 314 V N 2.331 122.195 119.914 -0.082 0.000 2.405 314 V HA 0.365 4.485 4.120 -0.001 0.000 0.264 314 V C 1.616 177.603 176.094 -0.179 0.000 1.048 314 V CA 0.537 62.782 62.300 -0.092 0.000 0.966 314 V CB 1.080 32.900 31.823 -0.006 0.000 1.015 314 V HN 0.440 nan 8.190 nan 0.000 0.477 315 R N 3.260 123.532 120.500 -0.381 0.000 2.055 315 R HA 0.178 4.518 4.340 -0.001 0.000 0.221 315 R C -0.108 175.990 176.300 -0.336 0.000 1.154 315 R CA 1.042 56.711 56.100 -0.719 0.000 0.975 315 R CB 0.147 29.610 30.300 -1.395 0.000 0.869 315 R HN 0.565 nan 8.270 nan 0.000 0.437 316 F N 1.939 121.975 119.950 0.143 0.000 2.366 316 F HA 0.313 4.840 4.527 -0.001 0.000 0.357 316 F C -1.467 174.409 175.800 0.127 0.000 1.107 316 F CA -3.032 55.075 58.000 0.178 0.000 1.208 316 F CB 0.984 40.102 39.000 0.195 0.000 1.464 316 F HN 0.003 nan 8.300 nan 0.000 0.501 317 P HA 0.018 nan 4.420 nan 0.000 0.225 317 P C 1.012 178.399 177.300 0.146 0.000 1.148 317 P CA 1.095 64.292 63.100 0.162 0.000 0.779 317 P CB 0.399 32.178 31.700 0.132 0.000 0.780 318 G N 0.910 109.813 108.800 0.171 0.000 2.225 318 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.264 318 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.264 318 G C 0.616 175.566 174.900 0.082 0.000 1.060 318 G CA 0.377 45.550 45.100 0.121 0.000 0.833 318 G HN 0.429 nan 8.290 nan 0.000 0.498 319 K N -0.607 119.841 120.400 0.080 0.000 2.373 319 K HA 0.322 4.641 4.320 -0.001 0.000 0.200 319 K C 1.072 177.688 176.600 0.026 0.000 1.054 319 K CA 0.813 57.129 56.287 0.048 0.000 1.065 319 K CB 0.689 33.218 32.500 0.048 0.000 0.886 319 K HN 0.689 nan 8.250 nan 0.000 0.546 320 S N -0.345 115.375 115.700 0.032 0.000 2.688 320 S HA 0.473 4.942 4.470 -0.001 0.000 0.275 320 S C -1.160 173.442 174.600 0.003 0.000 1.175 320 S CA -1.022 57.176 58.200 -0.003 0.000 0.818 320 S CB 2.110 65.292 63.200 -0.029 0.000 1.157 320 S HN 0.005 nan 8.310 nan 0.000 0.482 321 Q N -0.317 119.465 119.800 -0.030 0.000 2.683 321 Q HA 0.577 4.916 4.340 -0.001 0.000 0.302 321 Q C -0.951 175.007 176.000 -0.070 0.000 1.042 321 Q CA -1.005 54.779 55.803 -0.032 0.000 0.773 321 Q CB 1.694 30.419 28.738 -0.021 0.000 1.508 321 Q HN 0.704 nan 8.270 nan 0.000 0.459 322 I N 1.240 121.764 120.570 -0.076 0.000 2.752 322 I HA 0.034 4.204 4.170 -0.001 0.000 0.289 322 I C 1.152 177.219 176.117 -0.082 0.000 1.197 322 I CA 1.606 62.835 61.300 -0.118 0.000 1.432 322 I CB -0.082 37.849 38.000 -0.115 0.000 1.359 322 I HN 1.027 nan 8.210 nan 0.000 0.571 323 G N 4.219 112.951 108.800 -0.112 0.000 2.279 323 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.223 323 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.223 323 G C 0.075 174.893 174.900 -0.136 0.000 1.015 323 G CA -0.450 44.590 45.100 -0.099 0.000 0.621 323 G HN 0.559 nan 8.290 nan 0.000 0.506 324 D N 0.961 121.261 120.400 -0.167 0.000 2.372 324 D HA 0.421 5.060 4.640 -0.001 0.000 0.243 324 D C 1.012 177.030 176.300 -0.469 0.000 1.121 324 D CA -0.280 53.578 54.000 -0.236 0.000 0.898 324 D CB 0.793 41.492 40.800 -0.169 0.000 1.202 324 D HN 0.513 nan 8.370 nan 0.000 0.428 325 R N 0.628 120.753 120.500 -0.625 0.000 2.679 325 R HA 0.290 4.630 4.340 -0.001 0.000 0.268 325 R C 0.715 176.475 176.300 -0.900 0.000 1.044 325 R CA -0.153 55.209 56.100 -1.231 0.000 1.105 325 R CB 0.303 30.041 30.300 -0.936 0.000 0.989 325 R HN 0.460 nan 8.270 nan 0.000 0.447 326 G N 1.312 109.494 108.800 -1.031 0.000 2.553 326 G HA2 0.087 4.046 3.960 -0.001 0.000 0.278 326 G HA3 0.087 4.046 3.960 -0.001 0.000 0.278 326 G C -0.470 174.402 174.900 -0.046 0.000 1.349 326 G CA -0.209 44.782 45.100 -0.182 0.000 1.037 326 G HN 0.806 nan 8.290 nan 0.000 0.508 327 S N -1.387 114.359 115.700 0.076 0.000 2.580 327 S HA 0.348 4.817 4.470 -0.001 0.000 0.266 327 S C 1.516 176.269 174.600 0.255 0.000 1.354 327 S CA 0.360 58.627 58.200 0.112 0.000 1.008 327 S CB 1.215 64.464 63.200 0.081 0.000 0.898 327 S HN 1.350 nan 8.310 nan 0.000 0.555 328 A N 0.888 123.801 122.820 0.156 0.000 2.167 328 A HA 0.114 4.434 4.320 -0.001 0.000 0.214 328 A C 1.828 179.402 177.584 -0.015 0.000 1.151 328 A CA 0.618 52.709 52.037 0.090 0.000 0.735 328 A CB -0.821 18.177 19.000 -0.003 0.000 0.802 328 A HN 0.926 nan 8.150 nan 0.000 0.467 329 L N 0.019 121.300 121.223 0.095 0.000 2.129 329 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 329 L C 2.129 179.006 176.870 0.011 0.000 1.087 329 L CA 2.366 57.259 54.840 0.088 0.000 0.757 329 L CB -0.906 41.265 42.059 0.186 0.000 0.896 329 L HN 0.628 nan 8.230 nan 0.000 0.434 330 F N 1.203 121.139 119.950 -0.023 0.000 2.307 330 F HA -0.155 4.372 4.527 -0.001 0.000 0.301 330 F C 1.639 177.296 175.800 -0.239 0.000 1.076 330 F CA 1.199 58.975 58.000 -0.374 0.000 1.383 330 F CB -0.931 37.967 39.000 -0.171 0.000 1.055 330 F HN 0.485 nan 8.300 nan 0.000 0.526 331 E N 0.283 119.933 120.200 -0.915 0.000 2.869 331 E HA 0.152 4.501 4.350 -0.001 0.000 0.207 331 E C -0.662 175.723 176.600 -0.359 0.000 0.986 331 E CA -0.556 55.431 56.400 -0.689 0.000 1.131 331 E CB -0.529 28.614 29.700 -0.928 0.000 1.098 331 E HN 0.423 nan 8.360 nan 0.000 0.459 332 D N 1.253 121.502 120.400 -0.252 0.000 2.399 332 D HA -0.103 4.536 4.640 -0.001 0.000 0.241 332 D C 1.200 177.447 176.300 -0.087 0.000 1.133 332 D CA 0.096 54.021 54.000 -0.125 0.000 0.890 332 D CB 1.275 42.042 40.800 -0.056 0.000 1.201 332 D HN 0.209 nan 8.370 nan 0.000 0.432 333 Q N 2.557 122.329 119.800 -0.048 0.000 2.152 333 Q HA -0.270 4.070 4.340 -0.001 0.000 0.206 333 Q C 1.572 177.580 176.000 0.013 0.000 0.985 333 Q CA 1.808 57.598 55.803 -0.021 0.000 0.863 333 Q CB -0.128 28.607 28.738 -0.006 0.000 0.904 333 Q HN 0.634 nan 8.270 nan 0.000 0.422 334 A N -0.103 122.736 122.820 0.033 0.000 1.930 334 A HA -0.075 4.245 4.320 -0.001 0.000 0.215 334 A C 1.830 179.491 177.584 0.128 0.000 1.176 334 A CA 0.884 52.967 52.037 0.077 0.000 0.632 334 A CB -0.272 18.779 19.000 0.086 0.000 0.819 334 A HN 0.394 nan 8.150 nan 0.000 0.445 335 I N -0.109 120.518 120.570 0.095 0.000 2.202 335 I HA -0.163 4.006 4.170 -0.001 0.000 0.242 335 I C 2.553 178.732 176.117 0.105 0.000 1.091 335 I CA 1.914 63.290 61.300 0.128 0.000 1.368 335 I CB -0.748 37.159 38.000 -0.154 0.000 1.058 335 I HN 0.206 nan 8.210 nan 0.000 0.410 336 T N 0.567 115.103 114.554 -0.029 0.000 2.720 336 T HA -0.214 4.136 4.350 -0.001 0.000 0.268 336 T C 2.043 176.764 174.700 0.035 0.000 1.037 336 T CA 1.586 63.647 62.100 -0.065 0.000 1.144 336 T CB -0.510 68.304 68.868 -0.090 0.000 0.864 336 T HN 0.447 nan 8.240 nan 0.000 0.444 337 A N 0.847 123.716 122.820 0.082 0.000 1.933 337 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 337 A C 2.542 180.255 177.584 0.216 0.000 1.175 337 A CA 1.377 53.498 52.037 0.141 0.000 0.628 337 A CB -0.830 18.236 19.000 0.110 0.000 0.814 337 A HN 0.393 nan 8.150 nan 0.000 0.444 338 V N 0.733 120.775 119.914 0.213 0.000 2.548 338 V HA -0.185 3.934 4.120 -0.001 0.000 0.249 338 V C 2.163 178.418 176.094 0.269 0.000 1.055 338 V CA 1.780 64.222 62.300 0.236 0.000 1.065 338 V CB -0.974 30.963 31.823 0.190 0.000 0.681 338 V HN 0.510 nan 8.190 nan 0.000 0.462 339 N N 0.765 119.601 118.700 0.227 0.000 2.106 339 N HA -0.120 4.620 4.740 -0.001 0.000 0.188 339 N C 1.998 177.573 175.510 0.107 0.000 1.029 339 N CA 1.394 54.517 53.050 0.122 0.000 0.848 339 N CB -0.349 38.082 38.487 -0.094 0.000 1.007 339 N HN 0.445 nan 8.380 nan 0.000 0.423 340 R N -0.091 120.470 120.500 0.103 0.000 2.083 340 R HA -0.128 4.211 4.340 -0.001 0.000 0.237 340 R C 2.135 178.479 176.300 0.074 0.000 1.137 340 R CA 1.330 57.490 56.100 0.100 0.000 0.951 340 R CB -0.613 29.789 30.300 0.170 0.000 0.851 340 R HN 0.219 nan 8.270 nan 0.000 0.434 341 F N 1.238 121.190 119.950 0.003 0.000 2.069 341 F HA -0.313 4.213 4.527 -0.001 0.000 0.298 341 F C 2.593 178.306 175.800 -0.144 0.000 1.113 341 F CA 2.010 59.916 58.000 -0.157 0.000 1.214 341 F CB -0.505 38.491 39.000 -0.006 0.000 0.978 341 F HN 0.138 nan 8.300 nan 0.000 0.474 342 H N 0.727 119.796 119.070 -0.002 0.000 2.319 342 H HA -0.197 4.358 4.556 -0.001 0.000 0.297 342 H C 1.830 177.032 175.328 -0.209 0.000 1.097 342 H CA 2.460 58.439 56.048 -0.114 0.000 1.285 342 H CB -0.718 29.018 29.762 -0.043 0.000 1.368 342 H HN 0.470 nan 8.280 nan 0.000 0.495 343 N N -0.116 118.588 118.700 0.007 0.000 2.039 343 N HA -0.153 4.586 4.740 -0.001 0.000 0.193 343 N C 2.240 177.640 175.510 -0.184 0.000 1.044 343 N CA 1.956 54.981 53.050 -0.042 0.000 0.847 343 N CB -0.089 38.394 38.487 -0.007 0.000 1.030 343 N HN 0.260 nan 8.380 nan 0.000 0.422 344 V N -0.912 118.846 119.914 -0.261 0.000 2.594 344 V HA -0.076 4.044 4.120 -0.001 0.000 0.253 344 V C 1.559 177.420 176.094 -0.389 0.000 1.069 344 V CA 1.364 63.474 62.300 -0.316 0.000 1.082 344 V CB -0.410 31.175 31.823 -0.396 0.000 0.680 344 V HN 0.287 nan 8.190 nan 0.000 0.469 345 M N 1.030 120.293 119.600 -0.561 0.000 2.568 345 M HA 0.443 4.922 4.480 -0.001 0.000 0.226 345 M C 1.068 177.142 176.300 -0.377 0.000 1.148 345 M CA 0.049 55.028 55.300 -0.534 0.000 1.007 345 M CB -1.202 30.881 32.600 -0.862 0.000 1.651 345 M HN 0.497 nan 8.290 nan 0.000 0.488 346 A N 0.269 122.901 122.820 -0.314 0.000 2.546 346 A HA 0.419 4.738 4.320 -0.001 0.000 0.243 346 A C 1.487 178.971 177.584 -0.166 0.000 1.063 346 A CA 1.049 52.942 52.037 -0.240 0.000 0.757 346 A CB -0.349 18.550 19.000 -0.169 0.000 0.991 346 A HN 0.848 nan 8.150 nan 0.000 0.503 347 G N 0.881 109.593 108.800 -0.146 0.000 2.317 347 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.227 347 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.227 347 G C 0.446 175.280 174.900 -0.110 0.000 1.042 347 G CA 0.525 45.564 45.100 -0.102 0.000 0.623 347 G HN 0.968 nan 8.290 nan 0.000 0.509 348 Q N 2.570 122.282 119.800 -0.147 0.000 2.364 348 Q HA 0.476 4.816 4.340 -0.001 0.000 0.267 348 Q C -1.574 174.336 176.000 -0.149 0.000 0.999 348 Q CA -1.065 54.635 55.803 -0.171 0.000 0.886 348 Q CB 1.026 29.625 28.738 -0.232 0.000 1.243 348 Q HN 0.461 nan 8.270 nan 0.000 0.415 349 P HA 0.132 nan 4.420 nan 0.000 0.279 349 P C -1.187 176.057 177.300 -0.094 0.000 1.276 349 P CA -0.393 62.649 63.100 -0.097 0.000 0.801 349 P CB 0.944 32.591 31.700 -0.088 0.000 1.127 350 E N -0.612 119.551 120.200 -0.061 0.000 2.378 350 E HA 0.694 5.043 4.350 -0.001 0.000 0.265 350 E C -1.248 175.322 176.600 -0.050 0.000 0.932 350 E CA -0.899 55.473 56.400 -0.046 0.000 0.795 350 E CB 1.723 31.417 29.700 -0.009 0.000 1.296 350 E HN 0.173 nan 8.360 nan 0.000 0.438 351 E N 1.261 121.424 120.200 -0.062 0.000 2.349 351 E HA 0.298 4.648 4.350 -0.001 0.000 0.290 351 E C -1.733 174.797 176.600 -0.116 0.000 0.901 351 E CA -0.329 56.027 56.400 -0.074 0.000 0.800 351 E CB 1.195 30.850 29.700 -0.075 0.000 1.303 351 E HN 0.585 nan 8.360 nan 0.000 0.397 352 L N 2.465 123.619 121.223 -0.115 0.000 2.360 352 L HA 0.836 5.175 4.340 -0.001 0.000 0.271 352 L C 0.364 177.128 176.870 -0.177 0.000 1.057 352 L CA -0.788 53.931 54.840 -0.202 0.000 0.803 352 L CB 1.400 43.400 42.059 -0.098 0.000 1.207 352 L HN 0.711 nan 8.230 nan 0.000 0.445 353 S N 0.791 116.342 115.700 -0.249 0.000 2.661 353 S HA 0.438 4.908 4.470 -0.001 0.000 0.268 353 S C -1.318 173.189 174.600 -0.155 0.000 1.162 353 S CA -1.104 57.003 58.200 -0.154 0.000 0.817 353 S CB 1.811 64.933 63.200 -0.129 0.000 1.141 353 S HN 0.651 nan 8.310 nan 0.000 0.477 354 N N 1.292 119.944 118.700 -0.080 0.000 2.617 354 N HA 0.473 5.213 4.740 -0.001 0.000 0.263 354 N C -3.184 172.306 175.510 -0.033 0.000 1.074 354 N CA -1.274 51.751 53.050 -0.042 0.000 0.841 354 N CB 1.754 40.239 38.487 -0.002 0.000 1.221 354 N HN 0.366 nan 8.380 nan 0.000 0.529 355 P HA -0.065 nan 4.420 nan 0.000 0.257 355 P C -0.479 176.821 177.300 -0.001 0.000 1.162 355 P CA 0.672 63.761 63.100 -0.018 0.000 0.762 355 P CB 0.142 31.838 31.700 -0.007 0.000 0.753 356 N N 2.556 121.256 118.700 -0.001 0.000 2.725 356 N HA -0.208 4.532 4.740 -0.001 0.000 0.249 356 N C 0.925 176.437 175.510 0.004 0.000 1.103 356 N CA 0.998 54.050 53.050 0.004 0.000 0.707 356 N CB -1.898 36.596 38.487 0.011 0.000 1.043 356 N HN 0.801 nan 8.380 nan 0.000 0.553 357 G N -0.851 107.949 108.800 -0.001 0.000 2.166 357 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.260 357 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.260 357 G C -0.064 174.841 174.900 0.008 0.000 0.986 357 G CA 0.344 45.445 45.100 0.001 0.000 0.683 357 G HN 0.644 nan 8.290 nan 0.000 0.527 358 N N 1.003 119.710 118.700 0.012 0.000 2.401 358 N HA 0.188 4.928 4.740 -0.001 0.000 0.255 358 N C 1.454 176.980 175.510 0.028 0.000 1.110 358 N CA 0.113 53.175 53.050 0.020 0.000 0.949 358 N CB 0.384 38.886 38.487 0.025 0.000 1.110 358 N HN 0.410 nan 8.380 nan 0.000 0.490 359 N N 2.989 121.706 118.700 0.029 0.000 2.550 359 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 359 N C 0.596 176.140 175.510 0.055 0.000 1.110 359 N CA 0.931 54.005 53.050 0.040 0.000 0.912 359 N CB -0.029 38.477 38.487 0.031 0.000 0.968 359 N HN 0.588 nan 8.380 nan 0.000 0.448 360 Q N -0.249 119.582 119.800 0.051 0.000 2.425 360 Q HA 0.234 4.573 4.340 -0.001 0.000 0.204 360 Q C -0.075 175.973 176.000 0.079 0.000 0.933 360 Q CA 0.357 56.195 55.803 0.058 0.000 0.939 360 Q CB 0.661 29.426 28.738 0.046 0.000 1.044 360 Q HN 0.493 nan 8.270 nan 0.000 0.513 361 I N 0.834 121.453 120.570 0.081 0.000 2.389 361 I HA 0.255 4.424 4.170 -0.001 0.000 0.288 361 I C -0.900 175.290 176.117 0.122 0.000 0.999 361 I CA -0.895 60.461 61.300 0.094 0.000 1.129 361 I CB 1.028 39.063 38.000 0.059 0.000 1.288 361 I HN -0.077 nan 8.210 nan 0.000 0.444 362 F N 8.288 128.235 119.950 -0.006 0.000 2.420 362 F HA 0.634 5.160 4.527 -0.001 0.000 0.342 362 F C -0.395 175.382 175.800 -0.037 0.000 1.113 362 F CA -0.614 57.375 58.000 -0.017 0.000 1.059 362 F CB 1.416 40.408 39.000 -0.013 0.000 1.128 362 F HN 0.414 nan 8.300 nan 0.000 0.475 363 M N 7.061 126.197 119.600 -0.773 0.000 2.327 363 M HA 0.403 4.883 4.480 -0.001 0.000 0.298 363 M C -2.052 173.751 176.300 -0.827 0.000 1.065 363 M CA -0.492 54.454 55.300 -0.591 0.000 0.916 363 M CB 1.309 33.723 32.600 -0.310 0.000 1.630 363 M HN 0.622 nan 8.290 nan 0.000 0.442 364 N N 3.915 122.291 118.700 -0.540 0.000 2.442 364 N HA 0.287 5.026 4.740 -0.001 0.000 0.274 364 N C -2.003 173.430 175.510 -0.128 0.000 1.002 364 N CA -0.195 52.667 53.050 -0.313 0.000 0.910 364 N CB 2.118 40.573 38.487 -0.053 0.000 1.244 364 N HN 0.868 nan 8.380 nan 0.000 0.492 365 Q N 3.249 122.984 119.800 -0.107 0.000 2.372 365 Q HA 0.341 4.680 4.340 -0.001 0.000 0.259 365 Q C -0.772 175.205 176.000 -0.039 0.000 0.993 365 Q CA -0.748 55.018 55.803 -0.061 0.000 0.854 365 Q CB 0.659 29.341 28.738 -0.092 0.000 1.231 365 Q HN 0.268 nan 8.270 nan 0.000 0.462 366 R N 3.269 123.772 120.500 0.005 0.000 2.235 366 R HA 0.312 4.652 4.340 -0.001 0.000 0.338 366 R C 0.694 176.870 176.300 -0.207 0.000 1.087 366 R CA 0.688 56.735 56.100 -0.087 0.000 0.948 366 R CB 0.302 30.531 30.300 -0.117 0.000 1.099 366 R HN 0.989 nan 8.270 nan 0.000 0.483 367 G N 2.443 111.102 108.800 -0.235 0.000 2.611 367 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.301 367 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.301 367 G C 0.238 174.985 174.900 -0.255 0.000 1.233 367 G CA 0.628 45.527 45.100 -0.334 0.000 0.993 367 G HN 0.617 nan 8.290 nan 0.000 0.553 368 S N -0.593 114.918 115.700 -0.314 0.000 2.651 368 S HA 0.501 4.970 4.470 -0.001 0.000 0.246 368 S C 0.852 175.578 174.600 0.209 0.000 1.039 368 S CA 0.643 58.829 58.200 -0.023 0.000 1.013 368 S CB 0.358 63.590 63.200 0.053 0.000 0.861 368 S HN 0.742 nan 8.310 nan 0.000 0.485 369 H N 1.476 120.531 119.070 -0.024 0.000 2.430 369 H HA 0.512 5.067 4.556 -0.001 0.000 0.297 369 H C 1.219 176.561 175.328 0.022 0.000 1.016 369 H CA 0.439 56.478 56.048 -0.015 0.000 1.294 369 H CB -0.306 29.410 29.762 -0.078 0.000 1.465 369 H HN 0.559 nan 8.280 nan 0.000 0.547 370 G N -0.222 108.665 108.800 0.145 0.000 2.694 370 G HA2 0.550 4.510 3.960 -0.001 0.000 0.290 370 G HA3 0.550 4.510 3.960 -0.001 0.000 0.290 370 G C -1.551 173.487 174.900 0.229 0.000 1.386 370 G CA -0.415 44.851 45.100 0.277 0.000 0.872 370 G HN 0.067 nan 8.290 nan 0.000 0.475 371 V N -0.129 119.868 119.914 0.138 0.000 2.733 371 V HA 0.563 4.682 4.120 -0.001 0.000 0.306 371 V C -0.771 175.143 176.094 -0.300 0.000 1.084 371 V CA -0.661 61.586 62.300 -0.090 0.000 0.905 371 V CB 1.949 33.657 31.823 -0.191 0.000 1.010 371 V HN 0.621 nan 8.190 nan 0.000 0.424 372 V N 6.206 125.899 119.914 -0.368 0.000 2.409 372 V HA 0.566 4.685 4.120 -0.001 0.000 0.291 372 V C -0.524 175.455 176.094 -0.191 0.000 1.020 372 V CA -0.379 61.672 62.300 -0.415 0.000 0.848 372 V CB 1.734 33.222 31.823 -0.559 0.000 0.990 372 V HN 0.660 nan 8.190 nan 0.000 0.430 373 L N 4.442 125.572 121.223 -0.155 0.000 2.346 373 L HA 0.919 5.259 4.340 -0.001 0.000 0.276 373 L C -0.002 176.898 176.870 0.051 0.000 1.006 373 L CA -0.506 54.297 54.840 -0.062 0.000 0.817 373 L CB 2.029 44.008 42.059 -0.133 0.000 1.272 373 L HN 0.689 nan 8.230 nan 0.000 0.421 374 A N 2.040 124.951 122.820 0.151 0.000 2.385 374 A HA 0.553 4.873 4.320 -0.001 0.000 0.290 374 A C -1.126 176.536 177.584 0.131 0.000 1.094 374 A CA -0.533 51.590 52.037 0.144 0.000 0.729 374 A CB 1.003 20.096 19.000 0.156 0.000 1.194 374 A HN 0.610 nan 8.150 nan 0.000 0.442 375 N N 2.384 121.143 118.700 0.099 0.000 2.527 375 N HA 0.469 5.208 4.740 -0.001 0.000 0.236 375 N C 0.712 176.267 175.510 0.076 0.000 0.999 375 N CA 0.188 53.290 53.050 0.088 0.000 0.935 375 N CB 1.445 39.983 38.487 0.085 0.000 1.132 375 N HN 0.588 nan 8.380 nan 0.000 0.511 376 A N 2.478 125.341 122.820 0.073 0.000 2.167 376 A HA 0.238 4.558 4.320 -0.001 0.000 0.214 376 A C 1.197 178.815 177.584 0.057 0.000 1.151 376 A CA 0.435 52.509 52.037 0.063 0.000 0.735 376 A CB -0.698 18.337 19.000 0.058 0.000 0.802 376 A HN 0.611 nan 8.150 nan 0.000 0.467 377 G N -1.042 107.791 108.800 0.054 0.000 2.614 377 G HA2 0.312 4.271 3.960 -0.001 0.000 0.239 377 G HA3 0.312 4.271 3.960 -0.001 0.000 0.239 377 G C 0.618 175.544 174.900 0.043 0.000 1.240 377 G CA 0.265 45.392 45.100 0.045 0.000 0.842 377 G HN 0.248 nan 8.290 nan 0.000 0.584 378 S N -0.482 115.239 115.700 0.036 0.000 2.631 378 S HA 0.203 4.673 4.470 -0.001 0.000 0.217 378 S C 1.011 175.628 174.600 0.029 0.000 0.958 378 S CA 0.268 58.488 58.200 0.033 0.000 0.920 378 S CB -0.179 63.038 63.200 0.028 0.000 0.776 378 S HN 0.941 nan 8.310 nan 0.000 0.517 379 S N -0.004 115.714 115.700 0.030 0.000 2.661 379 S HA 0.665 5.135 4.470 -0.001 0.000 0.285 379 S C -0.482 174.136 174.600 0.031 0.000 1.138 379 S CA -0.787 57.429 58.200 0.027 0.000 0.855 379 S CB 1.474 64.686 63.200 0.022 0.000 1.136 379 S HN -0.002 nan 8.310 nan 0.000 0.484 380 S N 0.277 115.993 115.700 0.026 0.000 2.601 380 S HA 0.677 5.146 4.470 -0.001 0.000 0.271 380 S C -0.626 173.991 174.600 0.028 0.000 1.305 380 S CA -0.567 57.650 58.200 0.029 0.000 1.022 380 S CB 0.935 64.146 63.200 0.018 0.000 0.940 380 S HN 0.673 nan 8.310 nan 0.000 0.525 381 V N 1.891 121.827 119.914 0.037 0.000 2.760 381 V HA 0.422 4.542 4.120 -0.001 0.000 0.309 381 V C -0.367 175.749 176.094 0.038 0.000 1.077 381 V CA -0.704 61.619 62.300 0.037 0.000 0.910 381 V CB 2.401 34.253 31.823 0.049 0.000 1.008 381 V HN 0.851 nan 8.190 nan 0.000 0.424 382 S N 4.941 120.656 115.700 0.025 0.000 2.508 382 S HA 0.731 5.200 4.470 -0.001 0.000 0.284 382 S C -0.277 174.348 174.600 0.043 0.000 1.192 382 S CA -0.418 57.793 58.200 0.018 0.000 1.070 382 S CB 0.893 64.091 63.200 -0.002 0.000 1.004 382 S HN 0.639 nan 8.310 nan 0.000 0.493 383 I N 0.728 121.340 120.570 0.072 0.000 2.910 383 I HA 0.707 4.876 4.170 -0.001 0.000 0.310 383 I C -0.464 175.696 176.117 0.072 0.000 1.043 383 I CA -0.771 60.577 61.300 0.080 0.000 1.053 383 I CB 1.804 39.875 38.000 0.117 0.000 1.242 383 I HN 0.436 nan 8.210 nan 0.000 0.452 384 N N 2.718 121.450 118.700 0.053 0.000 2.793 384 N HA 0.275 5.014 4.740 -0.001 0.000 0.251 384 N C -1.494 174.035 175.510 0.031 0.000 1.308 384 N CA -0.097 52.980 53.050 0.045 0.000 0.781 384 N CB 1.674 40.181 38.487 0.032 0.000 1.439 384 N HN 0.989 nan 8.380 nan 0.000 0.562 385 T N -0.791 113.781 114.554 0.030 0.000 2.887 385 T HA 0.822 5.172 4.350 -0.001 0.000 0.292 385 T C 0.339 175.043 174.700 0.008 0.000 1.087 385 T CA -0.762 61.343 62.100 0.009 0.000 1.009 385 T CB 1.655 70.517 68.868 -0.009 0.000 1.203 385 T HN 0.368 nan 8.240 nan 0.000 0.518 386 A N 1.038 123.856 122.820 -0.004 0.000 2.346 386 A HA 0.673 4.992 4.320 -0.001 0.000 0.252 386 A C 0.267 177.844 177.584 -0.012 0.000 1.089 386 A CA -0.337 51.698 52.037 -0.003 0.000 0.797 386 A CB -0.373 18.622 19.000 -0.009 0.000 1.047 386 A HN 1.059 nan 8.150 nan 0.000 0.494 387 T N 0.316 114.867 114.554 -0.005 0.000 2.942 387 T HA 0.350 4.700 4.350 -0.001 0.000 0.327 387 T C 0.140 174.838 174.700 -0.004 0.000 1.360 387 T CA -0.768 61.323 62.100 -0.015 0.000 1.055 387 T CB 1.749 70.612 68.868 -0.008 0.000 1.261 387 T HN 0.581 nan 8.240 nan 0.000 0.485 388 K N 0.659 121.050 120.400 -0.014 0.000 2.404 388 K HA 0.285 4.605 4.320 -0.001 0.000 0.194 388 K C 0.408 177.024 176.600 0.027 0.000 1.023 388 K CA 0.006 56.292 56.287 -0.001 0.000 1.094 388 K CB 0.133 32.620 32.500 -0.023 0.000 0.841 388 K HN 0.457 nan 8.250 nan 0.000 0.523 389 L N 3.364 124.600 121.223 0.022 0.000 2.439 389 L HA 0.139 4.478 4.340 -0.001 0.000 0.269 389 L C -1.806 175.141 176.870 0.127 0.000 1.179 389 L CA -1.737 53.138 54.840 0.058 0.000 0.828 389 L CB -0.030 42.000 42.059 -0.048 0.000 1.106 389 L HN -0.051 nan 8.230 nan 0.000 0.467 390 P HA 0.056 nan 4.420 nan 0.000 0.272 390 P C -1.106 176.319 177.300 0.208 0.000 1.240 390 P CA -0.518 62.681 63.100 0.165 0.000 0.791 390 P CB 0.603 32.394 31.700 0.151 0.000 0.978 391 D N -0.595 119.879 120.400 0.125 0.000 2.362 391 D HA 0.454 5.093 4.640 -0.001 0.000 0.242 391 D C 0.976 177.300 176.300 0.039 0.000 1.132 391 D CA 0.842 54.904 54.000 0.103 0.000 0.907 391 D CB 0.633 41.467 40.800 0.057 0.000 1.195 391 D HN 0.696 nan 8.370 nan 0.000 0.429 392 G N -0.069 108.721 108.800 -0.017 0.000 2.369 392 G HA2 0.088 4.048 3.960 -0.001 0.000 0.307 392 G HA3 0.088 4.048 3.960 -0.001 0.000 0.307 392 G C -1.270 173.447 174.900 -0.305 0.000 1.327 392 G CA -1.061 43.920 45.100 -0.198 0.000 0.963 392 G HN 0.492 nan 8.290 nan 0.000 0.590 393 R N -0.465 119.823 120.500 -0.354 0.000 2.404 393 R HA 0.654 4.994 4.340 -0.001 0.000 0.291 393 R C -1.343 174.688 176.300 -0.447 0.000 1.025 393 R CA -0.568 55.387 56.100 -0.241 0.000 0.991 393 R CB 0.671 30.899 30.300 -0.120 0.000 1.053 393 R HN 0.511 nan 8.270 nan 0.000 0.479 394 Y N 1.834 122.185 120.300 0.084 0.000 2.329 394 Y HA 0.229 4.778 4.550 -0.001 0.000 0.328 394 Y C -0.777 175.192 175.900 0.116 0.000 0.992 394 Y CA -0.924 57.221 58.100 0.075 0.000 1.151 394 Y CB 1.941 40.447 38.460 0.077 0.000 1.150 394 Y HN 0.636 nan 8.280 nan 0.000 0.450 395 D N 1.531 122.042 120.400 0.185 0.000 2.255 395 D HA 0.092 4.731 4.640 -0.001 0.000 0.249 395 D C -0.213 176.178 176.300 0.152 0.000 1.078 395 D CA -0.587 53.503 54.000 0.150 0.000 0.896 395 D CB 0.671 41.510 40.800 0.065 0.000 1.194 395 D HN 0.326 nan 8.370 nan 0.000 0.429 396 N N 1.608 120.427 118.700 0.197 0.000 2.434 396 N HA -0.063 4.676 4.740 -0.001 0.000 0.268 396 N C 0.301 175.851 175.510 0.067 0.000 1.256 396 N CA 0.407 53.548 53.050 0.153 0.000 0.914 396 N CB 0.580 39.203 38.487 0.227 0.000 1.088 396 N HN 0.330 nan 8.380 nan 0.000 0.478 397 K N 2.698 123.109 120.400 0.018 0.000 2.243 397 K HA 0.045 4.364 4.320 -0.001 0.000 0.201 397 K C 1.386 178.004 176.600 0.030 0.000 1.051 397 K CA 0.924 57.212 56.287 0.002 0.000 0.970 397 K CB 0.157 32.628 32.500 -0.048 0.000 0.755 397 K HN 0.604 nan 8.250 nan 0.000 0.465 398 A N 1.108 123.951 122.820 0.039 0.000 2.119 398 A HA 0.124 4.443 4.320 -0.001 0.000 0.217 398 A C 1.165 178.778 177.584 0.049 0.000 1.153 398 A CA 1.418 53.484 52.037 0.048 0.000 0.692 398 A CB 0.004 19.030 19.000 0.044 0.000 0.799 398 A HN 0.405 nan 8.150 nan 0.000 0.458 399 G N -2.146 106.686 108.800 0.054 0.000 2.704 399 G HA2 0.530 4.490 3.960 -0.001 0.000 0.118 399 G HA3 0.530 4.490 3.960 -0.001 0.000 0.118 399 G C -0.823 174.112 174.900 0.058 0.000 1.197 399 G CA 0.158 45.289 45.100 0.052 0.000 1.152 399 G HN 0.924 nan 8.290 nan 0.000 0.571 400 A N -0.909 121.947 122.820 0.061 0.000 2.324 400 A HA 0.999 5.318 4.320 -0.001 0.000 0.330 400 A C 0.395 178.023 177.584 0.074 0.000 1.165 400 A CA 0.482 52.552 52.037 0.055 0.000 0.813 400 A CB 1.145 20.164 19.000 0.033 0.000 1.197 400 A HN 2.608 nan 8.150 nan 0.000 0.484 401 G N -0.326 108.511 108.800 0.061 0.000 2.339 401 G HA2 0.479 4.439 3.960 -0.001 0.000 0.381 401 G HA3 0.479 4.439 3.960 -0.001 0.000 0.381 401 G C -0.891 174.051 174.900 0.070 0.000 1.400 401 G CA -0.153 44.967 45.100 0.033 0.000 1.002 401 G HN 1.291 nan 8.290 nan 0.000 0.633 402 S N -0.739 114.929 115.700 -0.052 0.000 2.546 402 S HA 0.883 5.352 4.470 -0.001 0.000 0.274 402 S C -1.392 173.124 174.600 -0.140 0.000 1.121 402 S CA -0.510 57.717 58.200 0.045 0.000 0.887 402 S CB 1.460 64.662 63.200 0.003 0.000 1.094 402 S HN 0.642 nan 8.310 nan 0.000 0.474 403 F N 1.453 121.455 119.950 0.087 0.000 2.588 403 F HA 0.573 5.099 4.527 -0.001 0.000 0.314 403 F C 0.094 175.977 175.800 0.139 0.000 1.069 403 F CA -0.629 57.432 58.000 0.101 0.000 0.931 403 F CB 1.969 41.033 39.000 0.106 0.000 1.260 403 F HN 0.410 nan 8.300 nan 0.000 0.465 404 Q N 1.961 121.921 119.800 0.268 0.000 2.325 404 Q HA 0.646 4.985 4.340 -0.001 0.000 0.270 404 Q C -1.829 174.301 176.000 0.217 0.000 1.020 404 Q CA -0.651 55.269 55.803 0.195 0.000 0.785 404 Q CB 2.078 30.866 28.738 0.084 0.000 1.259 404 Q HN 0.564 nan 8.270 nan 0.000 0.452 405 V N 4.334 124.405 119.914 0.261 0.000 2.439 405 V HA 0.436 4.555 4.120 -0.001 0.000 0.282 405 V C -0.425 175.750 176.094 0.136 0.000 1.039 405 V CA -0.435 61.999 62.300 0.222 0.000 0.913 405 V CB 1.330 33.349 31.823 0.327 0.000 0.983 405 V HN 0.830 nan 8.190 nan 0.000 0.460 406 N N 2.586 121.344 118.700 0.096 0.000 2.478 406 N HA 0.323 5.063 4.740 -0.001 0.000 0.291 406 N C -0.929 174.612 175.510 0.051 0.000 1.090 406 N CA -0.518 52.570 53.050 0.063 0.000 0.911 406 N CB 1.085 39.601 38.487 0.049 0.000 1.546 406 N HN 0.798 nan 8.380 nan 0.000 0.500 407 D N 3.170 123.596 120.400 0.043 0.000 2.689 407 D HA -0.156 4.484 4.640 -0.001 0.000 0.237 407 D C 0.651 176.973 176.300 0.036 0.000 1.148 407 D CA 1.854 55.875 54.000 0.034 0.000 0.656 407 D CB -1.225 39.591 40.800 0.026 0.000 1.050 407 D HN 0.999 nan 8.370 nan 0.000 0.426 408 G N 0.567 109.395 108.800 0.046 0.000 2.283 408 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.280 408 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.280 408 G C 0.166 175.089 174.900 0.039 0.000 1.029 408 G CA 0.805 45.930 45.100 0.042 0.000 0.840 408 G HN 0.591 nan 8.290 nan 0.000 0.505 409 K N -0.604 119.827 120.400 0.051 0.000 2.541 409 K HA 0.439 4.758 4.320 -0.001 0.000 0.250 409 K C -0.655 175.989 176.600 0.074 0.000 0.950 409 K CA -1.069 55.248 56.287 0.049 0.000 0.805 409 K CB 2.029 34.553 32.500 0.040 0.000 1.166 409 K HN 0.095 nan 8.250 nan 0.000 0.430 410 L N 3.245 124.511 121.223 0.071 0.000 2.331 410 L HA 0.320 4.659 4.340 -0.001 0.000 0.278 410 L C -0.230 176.721 176.870 0.136 0.000 1.106 410 L CA 0.763 55.669 54.840 0.110 0.000 0.824 410 L CB 0.898 42.993 42.059 0.059 0.000 1.142 410 L HN 0.775 nan 8.230 nan 0.000 0.443 411 T N 1.569 116.237 114.554 0.190 0.000 2.916 411 T HA 0.948 5.298 4.350 -0.001 0.000 0.305 411 T C -0.394 174.386 174.700 0.132 0.000 1.119 411 T CA -0.196 61.989 62.100 0.141 0.000 1.008 411 T CB 1.662 70.572 68.868 0.070 0.000 1.129 411 T HN 1.188 nan 8.240 nan 0.000 0.480 412 G N 0.714 109.509 108.800 -0.008 0.000 2.352 412 G HA2 0.443 4.403 3.960 -0.001 0.000 0.302 412 G HA3 0.443 4.403 3.960 -0.001 0.000 0.302 412 G C -1.182 173.554 174.900 -0.272 0.000 1.370 412 G CA -0.571 44.309 45.100 -0.366 0.000 0.918 412 G HN 0.951 nan 8.290 nan 0.000 0.610 413 T N 0.925 115.247 114.554 -0.387 0.000 2.770 413 T HA 0.524 4.874 4.350 -0.001 0.000 0.297 413 T C 0.293 174.950 174.700 -0.072 0.000 0.997 413 T CA -0.186 61.823 62.100 -0.151 0.000 0.949 413 T CB 1.339 70.139 68.868 -0.113 0.000 0.941 413 T HN 0.706 nan 8.240 nan 0.000 0.457 414 I N 4.221 124.865 120.570 0.123 0.000 2.337 414 I HA 0.206 4.376 4.170 -0.001 0.000 0.291 414 I C 0.419 176.604 176.117 0.113 0.000 1.046 414 I CA -0.504 60.932 61.300 0.226 0.000 1.324 414 I CB 0.245 38.398 38.000 0.255 0.000 1.409 414 I HN 0.590 nan 8.210 nan 0.000 0.494 415 N N 5.374 124.132 118.700 0.096 0.000 2.381 415 N HA 0.163 4.903 4.740 -0.001 0.000 0.241 415 N C 0.043 175.592 175.510 0.064 0.000 1.279 415 N CA -0.314 52.773 53.050 0.062 0.000 0.896 415 N CB 0.619 39.138 38.487 0.053 0.000 1.118 415 N HN 0.741 nan 8.380 nan 0.000 0.438 416 A N 1.591 124.441 122.820 0.049 0.000 2.520 416 A HA 0.015 4.334 4.320 -0.001 0.000 0.235 416 A C 0.597 178.213 177.584 0.053 0.000 1.065 416 A CA -0.064 52.002 52.037 0.049 0.000 0.764 416 A CB 0.233 19.256 19.000 0.039 0.000 1.002 416 A HN 0.827 nan 8.150 nan 0.000 0.502 417 R N -0.219 120.314 120.500 0.056 0.000 3.484 417 R HA -0.143 4.197 4.340 -0.001 0.000 0.260 417 R C -0.279 176.058 176.300 0.062 0.000 1.053 417 R CA 1.202 57.337 56.100 0.058 0.000 0.703 417 R CB -2.755 27.577 30.300 0.053 0.000 1.089 417 R HN 0.692 nan 8.270 nan 0.000 0.459 418 S N -1.075 114.667 115.700 0.069 0.000 2.638 418 S HA 0.744 5.214 4.470 -0.001 0.000 0.302 418 S C 0.048 174.696 174.600 0.079 0.000 1.096 418 S CA -0.730 57.515 58.200 0.075 0.000 0.953 418 S CB 3.163 66.412 63.200 0.081 0.000 1.107 418 S HN 0.040 nan 8.310 nan 0.000 0.503 419 V N 1.022 120.981 119.914 0.075 0.000 2.715 419 V HA 0.915 5.034 4.120 -0.001 0.000 0.310 419 V C -0.289 175.833 176.094 0.047 0.000 1.054 419 V CA -0.703 61.634 62.300 0.062 0.000 0.928 419 V CB 1.566 33.431 31.823 0.070 0.000 1.007 419 V HN 1.009 nan 8.190 nan 0.000 0.437 420 A N 3.147 125.962 122.820 -0.008 0.000 2.398 420 A HA 0.835 5.154 4.320 -0.001 0.000 0.301 420 A C -1.257 176.234 177.584 -0.155 0.000 1.041 420 A CA -0.495 51.507 52.037 -0.059 0.000 0.711 420 A CB 1.830 20.758 19.000 -0.119 0.000 1.240 420 A HN 0.649 nan 8.150 nan 0.000 0.420 421 V N 3.262 123.105 119.914 -0.118 0.000 2.409 421 V HA 0.522 4.641 4.120 -0.001 0.000 0.291 421 V C -0.998 175.049 176.094 -0.079 0.000 1.020 421 V CA -0.424 61.794 62.300 -0.137 0.000 0.848 421 V CB 1.165 32.984 31.823 -0.006 0.000 0.990 421 V HN 0.718 nan 8.190 nan 0.000 0.430 422 L N 7.196 128.367 121.223 -0.085 0.000 2.376 422 L HA 0.782 5.121 4.340 -0.001 0.000 0.275 422 L C -0.790 176.153 176.870 0.122 0.000 0.987 422 L CA -0.455 54.332 54.840 -0.089 0.000 0.828 422 L CB 1.330 43.196 42.059 -0.321 0.000 1.249 422 L HN 0.760 nan 8.230 nan 0.000 0.409 423 Y N 2.137 122.436 120.300 -0.001 0.000 2.717 423 Y HA 0.678 5.227 4.550 -0.001 0.000 0.345 423 Y C -3.138 172.891 175.900 0.216 0.000 1.187 423 Y CA -2.233 55.905 58.100 0.064 0.000 1.128 423 Y CB 0.501 39.047 38.460 0.143 0.000 1.360 423 Y HN 0.374 nan 8.280 nan 0.000 0.467 424 P HA 0.156 nan 4.420 nan 0.000 0.272 424 P C -0.787 176.596 177.300 0.137 0.000 1.223 424 P CA 1.036 64.295 63.100 0.266 0.000 0.784 424 P CB 0.487 32.340 31.700 0.255 0.000 0.923 425 D N 0.000 120.433 120.400 0.055 0.000 6.856 425 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 425 D CA 0.000 54.016 54.000 0.026 0.000 0.868 425 D CB 0.000 40.830 40.800 0.050 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683