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 1oyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFVKDFKPQA LGDTNLFKPI KIGNNELLHR AVIPPLTRMR ALHPGNIPNR DATA SEQUENCE DWAVEYYTQR AQRPGTMIIT EGAFISPQAG GYDNAPGVWS EEQMVEWTKI DATA SEQUENCE FNAIHEKKSF VWVQLWVLGW AAFPDNLARD GLRYDSASDN VFMDAEQEAK DATA SEQUENCE AKKANNPQHS LTKDEIKQYI KEYVQAAKNS IAAGADGVEI HSANGYLLNQ DATA SEQUENCE FLDPHSNTRT DEYGGSIENR ARFTLEVVDA LVEAIGHEKV GLRLSPYGVF DATA SEQUENCE NSMSGGAETG IVAQYAYVAG ELEKRAKAGK RLAFVHLVEP RVTNPFLTEG DATA SEQUENCE EGEYEGGSND FVYSIWKGPV IRAGNFALHP EVVREEVKDK RTLIGYGRFF DATA SEQUENCE ISNPDLVDRL EKGLPLNKYD RDTFYQMSAH GYIDYPTYEE ALKLGWDKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.430 174.600 -0.284 0.000 1.055 1 S CA 0.000 57.645 58.200 -0.925 0.000 1.107 1 S CB 0.000 62.922 63.200 -0.463 0.000 0.593 2 F N -0.730 119.216 119.950 -0.006 0.000 2.380 2 F HA 0.544 nan 4.527 nan 0.000 0.321 2 F C 0.447 176.293 175.800 0.077 0.000 1.103 2 F CA -1.404 56.682 58.000 0.143 0.000 1.067 2 F CB 0.755 39.883 39.000 0.214 0.000 1.265 2 F HN 0.357 8.680 8.300 0.038 0.000 0.517 3 V N 2.614 122.710 119.914 0.302 0.000 2.434 3 V HA -0.226 nan 4.120 nan 0.000 0.281 3 V C 1.050 177.252 176.094 0.180 0.000 1.005 3 V CA 1.639 64.045 62.300 0.177 0.000 1.089 3 V CB -1.145 30.748 31.823 0.117 0.000 0.978 3 V HN 0.583 8.978 8.190 0.341 0.000 0.474 4 K N 7.473 127.941 120.400 0.114 0.000 2.001 4 K HA -0.273 nan 4.320 nan 0.000 0.214 4 K C 1.082 177.739 176.600 0.094 0.000 1.050 4 K CA 2.388 58.731 56.287 0.094 0.000 0.934 4 K CB -0.426 32.102 32.500 0.046 0.000 0.718 4 K HN 0.405 8.700 8.250 0.075 0.000 0.443 5 D N -1.589 118.864 120.400 0.088 0.000 2.722 5 D HA 0.058 nan 4.640 nan 0.000 0.239 5 D C -1.366 175.006 176.300 0.119 0.000 1.249 5 D CA -0.444 53.602 54.000 0.076 0.000 0.830 5 D CB -1.205 39.625 40.800 0.050 0.000 1.025 5 D HN -0.014 8.404 8.370 0.080 0.000 0.486 6 F N 1.256 121.179 119.950 -0.046 0.000 2.425 6 F HA 0.154 nan 4.527 nan 0.000 0.331 6 F C -1.154 174.598 175.800 -0.080 0.000 1.085 6 F CA -0.567 57.381 58.000 -0.087 0.000 1.028 6 F CB 1.720 40.645 39.000 -0.125 0.000 1.177 6 F HN -0.824 7.544 8.300 0.195 0.049 0.487 7 K N 6.738 126.713 120.400 -0.707 0.000 2.419 7 K HA 0.375 nan 4.320 nan 0.000 0.244 7 K C -2.070 173.879 176.600 -1.086 0.000 1.045 7 K CA -4.331 51.543 56.287 -0.688 0.000 1.004 7 K CB -0.097 32.205 32.500 -0.330 0.000 1.376 7 K HN 0.236 8.183 8.250 -0.505 0.000 0.460 8 P HA -0.018 nan 4.420 nan 0.000 0.271 8 P C -1.537 175.512 177.300 -0.418 0.000 1.238 8 P CA -0.051 62.539 63.100 -0.850 0.000 0.794 8 P CB 0.643 32.056 31.700 -0.479 0.000 0.959 9 Q N -1.102 118.567 119.800 -0.219 0.000 2.268 9 Q HA 0.065 nan 4.340 nan 0.000 0.266 9 Q C -1.600 174.350 176.000 -0.083 0.000 1.006 9 Q CA -0.961 54.764 55.803 -0.131 0.000 0.824 9 Q CB 3.080 31.771 28.738 -0.079 0.000 1.306 9 Q HN -0.044 8.137 8.270 -0.149 0.000 0.424 10 A N 3.135 125.903 122.820 -0.088 0.000 2.407 10 A HA 0.161 nan 4.320 nan 0.000 0.248 10 A C -1.234 176.336 177.584 -0.024 0.000 1.082 10 A CA 0.327 52.316 52.037 -0.081 0.000 0.785 10 A CB 0.874 19.811 19.000 -0.105 0.000 1.020 10 A HN 0.541 8.633 8.150 -0.096 0.000 0.489 11 L N 0.126 121.361 121.223 0.021 0.000 3.122 11 L HA 0.366 nan 4.340 nan 0.000 0.274 11 L C 0.811 177.807 176.870 0.209 0.000 1.222 11 L CA -1.196 53.723 54.840 0.131 0.000 1.028 11 L CB 0.207 42.386 42.059 0.200 0.000 1.386 11 L HN 0.332 8.558 8.230 -0.007 0.000 0.578 12 G N 1.292 110.076 108.800 -0.028 0.000 2.572 12 G HA2 -0.270 nan 3.960 nan 0.000 0.216 12 G HA3 -0.270 nan 3.960 nan 0.000 0.216 12 G C -0.466 174.446 174.900 0.020 0.000 1.133 12 G CA 1.682 46.673 45.100 -0.182 0.000 0.791 12 G HN -0.563 7.611 8.290 -0.097 0.058 0.538 13 D N -2.105 118.312 120.400 0.029 0.000 2.352 13 D HA 0.053 nan 4.640 nan 0.000 0.236 13 D C 0.084 176.429 176.300 0.076 0.000 1.148 13 D CA -0.691 53.333 54.000 0.039 0.000 0.844 13 D CB -1.218 39.587 40.800 0.008 0.000 0.933 13 D HN -0.150 8.197 8.370 0.014 0.032 0.507 14 T N -4.132 110.505 114.554 0.138 0.000 2.905 14 T HA 0.232 nan 4.350 nan 0.000 0.283 14 T C 0.649 175.408 174.700 0.099 0.000 1.031 14 T CA -2.394 59.764 62.100 0.097 0.000 1.002 14 T CB 3.239 72.157 68.868 0.083 0.000 1.200 14 T HN -0.714 7.597 8.240 0.234 0.069 0.560 15 N N 0.680 119.404 118.700 0.039 0.000 2.520 15 N HA -0.105 nan 4.740 nan 0.000 0.185 15 N C 1.879 177.368 175.510 -0.035 0.000 1.068 15 N CA 2.217 55.274 53.050 0.011 0.000 0.911 15 N CB -0.591 37.885 38.487 -0.019 0.000 0.961 15 N HN 0.422 8.815 8.380 0.022 0.000 0.446 16 L N 0.710 121.893 121.223 -0.066 0.000 2.261 16 L HA -0.294 nan 4.340 nan 0.000 0.216 16 L C -0.223 176.315 176.870 -0.555 0.000 1.114 16 L CA 2.861 57.547 54.840 -0.257 0.000 0.777 16 L CB 0.180 42.090 42.059 -0.248 0.000 0.910 16 L HN -0.497 7.685 8.230 -0.004 0.046 0.440 17 F N -3.098 116.889 119.950 0.062 0.000 2.837 17 F HA 0.137 nan 4.527 nan 0.000 0.298 17 F C -0.190 175.647 175.800 0.061 0.000 1.161 17 F CA -0.998 57.051 58.000 0.081 0.000 1.353 17 F CB -0.373 38.654 39.000 0.044 0.000 0.951 17 F HN -0.674 7.671 8.300 0.121 0.027 0.508 18 K N 0.367 120.806 120.400 0.065 0.000 2.182 18 K HA 0.457 nan 4.320 nan 0.000 0.262 18 K C -2.154 174.458 176.600 0.020 0.000 0.957 18 K CA -3.104 53.217 56.287 0.056 0.000 0.842 18 K CB 1.018 33.535 32.500 0.027 0.000 1.099 18 K HN -0.328 7.788 8.250 -0.008 0.129 0.438 19 P HA 0.115 nan 4.420 nan 0.000 0.269 19 P C -1.672 175.610 177.300 -0.031 0.000 1.217 19 P CA 0.465 63.568 63.100 0.006 0.000 0.783 19 P CB 0.481 32.197 31.700 0.026 0.000 0.898 20 I N -2.094 118.440 120.570 -0.061 0.000 2.947 20 I HA 0.222 nan 4.170 nan 0.000 0.301 20 I C -2.847 173.211 176.117 -0.098 0.000 1.453 20 I CA -1.122 60.133 61.300 -0.074 0.000 0.984 20 I CB 4.271 42.216 38.000 -0.091 0.000 1.333 20 I HN 0.004 8.172 8.210 -0.070 0.000 0.475 21 K N 4.902 125.249 120.400 -0.088 0.000 2.221 21 K HA 0.692 nan 4.320 nan 0.000 0.258 21 K C -1.400 175.143 176.600 -0.095 0.000 0.944 21 K CA -1.348 54.878 56.287 -0.101 0.000 0.823 21 K CB 1.775 34.237 32.500 -0.064 0.000 1.113 21 K HN 0.097 8.305 8.250 -0.071 0.000 0.431 22 I N 6.234 126.736 120.570 -0.113 0.000 2.468 22 I HA 0.206 nan 4.170 nan 0.000 0.285 22 I C -0.314 175.836 176.117 0.056 0.000 1.039 22 I CA -1.857 59.400 61.300 -0.072 0.000 1.074 22 I CB 0.941 38.800 38.000 -0.235 0.000 1.228 22 I HN 0.767 8.885 8.210 -0.153 0.000 0.436 23 G N 8.175 117.061 108.800 0.142 0.000 2.561 23 G HA2 -0.538 nan 3.960 nan 0.000 0.289 23 G HA3 -0.538 nan 3.960 nan 0.000 0.289 23 G C -0.458 174.487 174.900 0.076 0.000 1.169 23 G CA 1.427 46.651 45.100 0.206 0.000 0.980 23 G HN 0.579 8.939 8.290 0.116 0.000 0.550 24 N N 4.233 122.963 118.700 0.051 0.000 2.270 24 N HA 0.070 nan 4.740 nan 0.000 0.198 24 N C -0.988 174.468 175.510 -0.090 0.000 1.117 24 N CA -0.145 52.890 53.050 -0.024 0.000 0.845 24 N CB 0.616 39.078 38.487 -0.042 0.000 0.980 24 N HN 0.189 8.633 8.380 0.108 0.000 0.486 25 N N 0.930 119.525 118.700 -0.175 0.000 2.417 25 N HA 0.182 nan 4.740 nan 0.000 0.300 25 N C -1.747 173.457 175.510 -0.511 0.000 1.102 25 N CA -1.026 51.688 53.050 -0.560 0.000 0.886 25 N CB 1.707 39.592 38.487 -1.003 0.000 1.203 25 N HN -0.059 8.103 8.380 -0.075 0.173 0.496 26 E N 1.536 121.439 120.200 -0.495 0.000 2.183 26 E HA 0.395 nan 4.350 nan 0.000 0.250 26 E C -0.840 175.700 176.600 -0.100 0.000 0.901 26 E CA -0.932 55.358 56.400 -0.183 0.000 0.741 26 E CB 0.659 30.349 29.700 -0.017 0.000 1.182 26 E HN 0.154 8.169 8.360 -0.575 0.000 0.425 27 L N 2.938 124.064 121.223 -0.161 0.000 2.397 27 L HA 0.036 nan 4.340 nan 0.000 0.271 27 L C 0.151 177.018 176.870 -0.005 0.000 1.148 27 L CA -0.136 54.669 54.840 -0.058 0.000 0.825 27 L CB 0.565 42.501 42.059 -0.206 0.000 1.117 27 L HN 0.590 8.698 8.230 -0.203 0.000 0.456 28 L N 2.035 123.290 121.223 0.053 0.000 2.509 28 L HA -0.063 nan 4.340 nan 0.000 0.222 28 L C -0.961 175.997 176.870 0.146 0.000 1.123 28 L CA -0.246 54.672 54.840 0.129 0.000 0.856 28 L CB 0.150 42.350 42.059 0.235 0.000 0.985 28 L HN 0.046 8.316 8.230 0.067 0.000 0.456 29 H N -7.629 111.455 119.070 0.024 0.000 2.917 29 H HA 0.237 nan 4.556 nan 0.000 0.299 29 H C -1.330 173.908 175.328 -0.151 0.000 1.418 29 H CA -1.057 54.927 56.048 -0.107 0.000 1.138 29 H CB 1.427 31.104 29.762 -0.142 0.000 1.830 29 H HN -0.885 7.136 8.280 -0.344 0.053 0.514 30 R N -3.212 117.180 120.500 -0.179 0.000 2.613 30 R HA 0.231 nan 4.340 nan 0.000 0.361 30 R C -1.105 175.140 176.300 -0.091 0.000 1.072 30 R CA -1.072 54.918 56.100 -0.182 0.000 1.089 30 R CB 1.093 31.289 30.300 -0.175 0.000 1.343 30 R HN 0.609 8.640 8.270 -0.228 0.102 0.571 31 A N 0.130 123.017 122.820 0.113 0.000 2.269 31 A HA 0.586 nan 4.320 nan 0.000 0.302 31 A C -1.949 175.791 177.584 0.259 0.000 1.266 31 A CA -0.530 51.674 52.037 0.279 0.000 0.894 31 A CB 1.016 20.282 19.000 0.443 0.000 1.147 31 A HN -0.662 7.584 8.150 0.269 0.065 0.537 32 V N 1.721 121.717 119.914 0.136 0.000 2.919 32 V HA 0.851 nan 4.120 nan 0.000 0.316 32 V C -1.806 174.354 176.094 0.111 0.000 1.077 32 V CA -3.197 59.120 62.300 0.027 0.000 0.977 32 V CB 3.952 35.637 31.823 -0.230 0.000 1.039 32 V HN 0.595 8.852 8.190 0.113 0.000 0.441 33 I N 1.678 122.214 120.570 -0.056 0.000 2.301 33 I HA 0.514 nan 4.170 nan 0.000 0.292 33 I C -1.730 174.374 176.117 -0.021 0.000 1.046 33 I CA -2.576 58.637 61.300 -0.146 0.000 1.282 33 I CB -0.424 37.299 38.000 -0.462 0.000 1.409 33 I HN -0.006 8.140 8.210 -0.107 0.000 0.484 34 P HA 0.283 nan 4.420 nan 0.000 0.276 34 P C -2.357 174.993 177.300 0.084 0.000 1.252 34 P CA -2.421 60.761 63.100 0.137 0.000 0.802 34 P CB -0.643 31.172 31.700 0.191 0.000 1.035 35 P HA -0.041 nan 4.420 nan 0.000 0.262 35 P C -1.292 176.005 177.300 -0.005 0.000 1.199 35 P CA 0.320 63.424 63.100 0.007 0.000 0.763 35 P CB 0.298 31.937 31.700 -0.103 0.000 0.790 36 L N 4.744 125.999 121.223 0.053 0.000 2.388 36 L HA 0.206 nan 4.340 nan 0.000 0.267 36 L C -0.413 176.512 176.870 0.091 0.000 0.995 36 L CA -1.112 53.757 54.840 0.049 0.000 0.864 36 L CB 1.195 43.287 42.059 0.054 0.000 1.216 36 L HN 0.111 8.413 8.230 0.120 0.000 0.430 37 T N 3.997 118.595 114.554 0.074 0.000 2.908 37 T HA -0.098 nan 4.350 nan 0.000 0.301 37 T C 0.041 174.857 174.700 0.192 0.000 1.019 37 T CA 1.524 63.680 62.100 0.093 0.000 1.152 37 T CB 0.103 69.020 68.868 0.082 0.000 0.966 37 T HN 0.192 8.464 8.240 0.053 0.000 0.540 38 R N 5.260 125.813 120.500 0.089 0.000 2.531 38 R HA 0.277 nan 4.340 nan 0.000 0.316 38 R C -0.176 176.106 176.300 -0.030 0.000 0.955 38 R CA -1.470 54.687 56.100 0.095 0.000 1.120 38 R CB 1.504 31.771 30.300 -0.054 0.000 1.361 38 R HN 0.521 8.824 8.270 0.055 0.000 0.534 39 M N -4.003 115.542 119.600 -0.092 0.000 2.461 39 M HA -0.307 nan 4.480 nan 0.000 0.203 39 M C -0.123 176.142 176.300 -0.057 0.000 0.428 39 M CA 1.025 56.272 55.300 -0.089 0.000 0.509 39 M CB -2.809 29.693 32.600 -0.163 0.000 1.851 39 M HN 0.209 8.466 8.290 -0.056 0.000 0.834 40 R N -2.511 117.928 120.500 -0.101 0.000 2.468 40 R HA 0.128 nan 4.340 nan 0.000 0.280 40 R C -0.199 176.083 176.300 -0.030 0.000 0.963 40 R CA -0.882 55.172 56.100 -0.076 0.000 1.083 40 R CB -0.079 30.094 30.300 -0.211 0.000 1.200 40 R HN -0.031 8.171 8.270 -0.112 0.000 0.541 41 A N -0.800 122.011 122.820 -0.016 0.000 2.332 41 A HA 0.135 nan 4.320 nan 0.000 0.258 41 A C -0.204 177.379 177.584 -0.002 0.000 1.087 41 A CA -0.649 51.371 52.037 -0.029 0.000 0.802 41 A CB 1.510 20.504 19.000 -0.009 0.000 1.042 41 A HN -0.203 7.897 8.150 0.002 0.051 0.489 42 L N -1.193 120.011 121.223 -0.032 0.000 2.312 42 L HA 0.220 nan 4.340 nan 0.000 0.281 42 L C -0.576 176.321 176.870 0.045 0.000 1.070 42 L CA -0.579 54.255 54.840 -0.011 0.000 0.805 42 L CB 0.757 42.769 42.059 -0.078 0.000 1.174 42 L HN 0.321 8.403 8.230 -0.073 0.104 0.434 43 H N 5.646 124.725 119.070 0.015 0.000 2.458 43 H HA 0.346 nan 4.556 nan 0.000 0.330 43 H C -1.670 173.672 175.328 0.023 0.000 1.111 43 H CA -2.646 53.428 56.048 0.043 0.000 1.245 43 H CB 1.458 31.258 29.762 0.064 0.000 1.456 43 H HN 0.465 8.837 8.280 0.154 0.000 0.488 44 P HA 0.116 nan 4.420 nan 0.000 0.277 44 P C -0.905 176.251 177.300 -0.241 0.000 1.240 44 P CA -0.703 61.947 63.100 -0.750 0.000 0.798 44 P CB 0.906 32.284 31.700 -0.536 0.000 0.979 45 G N -0.352 108.394 108.800 -0.091 0.000 2.380 45 G HA2 -0.273 nan 3.960 nan 0.000 0.197 45 G HA3 -0.273 nan 3.960 nan 0.000 0.197 45 G C -0.731 174.160 174.900 -0.016 0.000 1.001 45 G CA -0.413 44.674 45.100 -0.023 0.000 0.668 45 G HN 0.299 8.571 8.290 -0.029 0.000 0.483 46 N N -1.625 117.107 118.700 0.053 0.000 2.746 46 N HA -0.409 nan 4.740 nan 0.000 0.250 46 N C -1.480 173.986 175.510 -0.073 0.000 1.055 46 N CA 0.807 53.905 53.050 0.081 0.000 0.699 46 N CB -0.901 37.730 38.487 0.241 0.000 0.919 46 N HN -0.239 8.121 8.380 0.060 0.056 0.548 47 I N -1.486 119.021 120.570 -0.104 0.000 2.365 47 I HA 0.235 nan 4.170 nan 0.000 0.291 47 I C -1.437 174.545 176.117 -0.225 0.000 1.004 47 I CA -3.916 57.276 61.300 -0.181 0.000 1.311 47 I CB -0.570 37.331 38.000 -0.166 0.000 1.401 47 I HN -0.498 7.674 8.210 -0.064 0.000 0.491 48 P HA -0.117 nan 4.420 nan 0.000 0.262 48 P C -1.872 175.255 177.300 -0.289 0.000 1.182 48 P CA 0.351 63.169 63.100 -0.469 0.000 0.761 48 P CB 0.033 31.173 31.700 -0.935 0.000 0.795 49 N N 3.517 122.110 118.700 -0.179 0.000 2.417 49 N HA -0.245 nan 4.740 nan 0.000 0.272 49 N C 1.370 176.767 175.510 -0.187 0.000 1.304 49 N CA 0.948 53.896 53.050 -0.170 0.000 0.906 49 N CB 0.248 38.692 38.487 -0.071 0.000 1.135 49 N HN 0.254 8.553 8.380 -0.135 0.000 0.483 50 R N 4.733 125.091 120.500 -0.236 0.000 2.237 50 R HA -0.213 nan 4.340 nan 0.000 0.219 50 R C 0.728 176.909 176.300 -0.199 0.000 1.080 50 R CA 2.461 58.441 56.100 -0.200 0.000 0.995 50 R CB -0.352 29.837 30.300 -0.186 0.000 0.875 50 R HN 0.445 8.566 8.270 -0.248 0.000 0.462 51 D N -3.129 117.062 120.400 -0.348 0.000 2.338 51 D HA 0.092 nan 4.640 nan 0.000 0.208 51 D C 0.603 176.832 176.300 -0.119 0.000 0.997 51 D CA 1.631 55.412 54.000 -0.365 0.000 0.880 51 D CB 1.177 41.525 40.800 -0.753 0.000 0.980 51 D HN -0.460 7.764 8.370 -0.480 -0.142 0.509 52 W N -2.787 118.573 121.300 0.100 0.000 2.355 52 W HA 0.334 nan 4.660 nan 0.000 0.303 52 W C -0.313 176.305 176.519 0.165 0.000 0.939 52 W CA -1.050 56.391 57.345 0.159 0.000 1.377 52 W CB 1.089 30.729 29.460 0.301 0.000 1.048 52 W HN -0.104 8.327 8.180 -0.018 -0.262 0.542 53 A N 1.583 124.600 122.820 0.328 0.000 1.898 53 A HA -0.160 nan 4.320 nan 0.000 0.214 53 A C 1.434 179.195 177.584 0.295 0.000 1.183 53 A CA 3.190 55.410 52.037 0.306 0.000 0.622 53 A CB -0.885 18.226 19.000 0.184 0.000 0.824 53 A HN -0.227 8.041 8.150 0.195 0.000 0.444 54 V N -0.814 119.208 119.914 0.180 0.000 2.287 54 V HA -0.536 nan 4.120 nan 0.000 0.248 54 V C 1.746 177.937 176.094 0.162 0.000 1.053 54 V CA 4.652 67.048 62.300 0.159 0.000 1.027 54 V CB -0.895 30.974 31.823 0.077 0.000 0.646 54 V HN 0.308 8.567 8.190 0.116 0.000 0.447 55 E N -0.605 119.681 120.200 0.144 0.000 2.051 55 E HA -0.375 nan 4.350 nan 0.000 0.192 55 E C 1.248 177.888 176.600 0.068 0.000 0.991 55 E CA 2.705 59.168 56.400 0.106 0.000 0.799 55 E CB -0.508 29.264 29.700 0.119 0.000 0.748 55 E HN -0.362 8.093 8.360 0.159 0.000 0.449 56 Y N 0.152 120.352 120.300 -0.166 0.000 2.207 56 Y HA -0.463 nan 4.550 nan 0.000 0.287 56 Y C 2.091 177.847 175.900 -0.241 0.000 1.156 56 Y CA 3.824 61.696 58.100 -0.379 0.000 1.182 56 Y CB 0.082 37.992 38.460 -0.916 0.000 0.979 56 Y HN -0.550 7.785 8.280 0.092 0.000 0.521 57 Y N -2.896 117.356 120.300 -0.081 0.000 2.347 57 Y HA -0.246 nan 4.550 nan 0.000 0.294 57 Y C 2.227 178.064 175.900 -0.104 0.000 1.117 57 Y CA 3.781 61.798 58.100 -0.138 0.000 1.184 57 Y CB -0.041 38.450 38.460 0.050 0.000 1.047 57 Y HN -0.333 8.061 8.280 0.227 0.022 0.546 58 T N 1.216 115.847 114.554 0.128 0.000 2.720 58 T HA -0.398 nan 4.350 nan 0.000 0.268 58 T C 1.438 176.155 174.700 0.027 0.000 1.037 58 T CA 4.246 66.388 62.100 0.071 0.000 1.144 58 T CB -0.554 68.356 68.868 0.070 0.000 0.864 58 T HN 0.155 8.490 8.240 0.158 0.000 0.444 59 Q N -1.275 118.520 119.800 -0.008 0.000 2.061 59 Q HA -0.300 nan 4.340 nan 0.000 0.204 59 Q C 2.368 178.356 176.000 -0.020 0.000 0.984 59 Q CA 2.598 58.390 55.803 -0.017 0.000 0.846 59 Q CB 0.132 28.847 28.738 -0.039 0.000 0.902 59 Q HN -0.221 8.041 8.270 -0.014 0.000 0.421 60 R N -2.289 118.144 120.500 -0.111 0.000 2.276 60 R HA -0.135 nan 4.340 nan 0.000 0.203 60 R C 1.010 177.286 176.300 -0.040 0.000 1.017 60 R CA 1.566 57.605 56.100 -0.102 0.000 1.010 60 R CB -0.014 30.061 30.300 -0.377 0.000 0.900 60 R HN -0.710 7.433 8.270 -0.211 0.000 0.469 61 A N -1.592 121.227 122.820 -0.000 0.000 2.411 61 A HA 0.252 nan 4.320 nan 0.000 0.251 61 A C 0.001 177.617 177.584 0.053 0.000 1.317 61 A CA -0.201 51.855 52.037 0.031 0.000 0.904 61 A CB -0.745 18.273 19.000 0.031 0.000 0.993 61 A HN -0.230 7.763 8.150 -0.003 0.155 0.504 62 Q N -1.689 118.154 119.800 0.071 0.000 2.137 62 Q HA -0.242 nan 4.340 nan 0.000 0.198 62 Q C 0.405 176.451 176.000 0.076 0.000 0.960 62 Q CA 1.725 57.568 55.803 0.067 0.000 0.847 62 Q CB -0.243 28.534 28.738 0.065 0.000 0.915 62 Q HN -0.512 7.721 8.270 0.084 0.087 0.448 63 R N 1.620 122.184 120.500 0.107 0.000 2.267 63 R HA 0.390 nan 4.340 nan 0.000 0.319 63 R C -2.165 174.229 176.300 0.157 0.000 1.067 63 R CA -3.648 52.517 56.100 0.109 0.000 0.936 63 R CB 0.048 30.396 30.300 0.079 0.000 1.006 63 R HN -0.195 8.156 8.270 0.135 0.000 0.452 64 P HA -0.064 nan 4.420 nan 0.000 0.269 64 P C 0.080 177.486 177.300 0.178 0.000 1.215 64 P CA 0.015 63.174 63.100 0.098 0.000 0.780 64 P CB 0.063 31.802 31.700 0.064 0.000 0.898 65 G N 1.719 110.577 108.800 0.097 0.000 2.136 65 G HA2 -0.419 nan 3.960 nan 0.000 0.242 65 G HA3 -0.419 nan 3.960 nan 0.000 0.242 65 G C -0.379 174.647 174.900 0.211 0.000 0.989 65 G CA 0.057 45.301 45.100 0.239 0.000 0.682 65 G HN 0.462 8.605 8.290 -0.059 0.111 0.522 66 T N 3.194 117.866 114.554 0.198 0.000 2.832 66 T HA 0.077 nan 4.350 nan 0.000 0.296 66 T C -1.385 173.440 174.700 0.208 0.000 0.968 66 T CA 0.800 62.995 62.100 0.159 0.000 1.107 66 T CB 0.914 69.932 68.868 0.251 0.000 0.916 66 T HN -0.266 8.062 8.240 0.148 0.000 0.517 67 M N 6.638 126.297 119.600 0.098 0.000 2.146 67 M HA 0.240 nan 4.480 nan 0.000 0.352 67 M C -1.683 174.633 176.300 0.027 0.000 1.343 67 M CA 0.400 55.754 55.300 0.089 0.000 1.115 67 M CB 0.899 33.381 32.600 -0.196 0.000 1.657 67 M HN 0.500 8.761 8.290 -0.049 0.000 0.471 68 I N 6.996 127.632 120.570 0.110 0.000 2.378 68 I HA 0.496 nan 4.170 nan 0.000 0.291 68 I C -1.498 174.689 176.117 0.117 0.000 0.992 68 I CA -1.058 60.277 61.300 0.058 0.000 1.154 68 I CB 1.580 39.628 38.000 0.081 0.000 1.315 68 I HN 0.242 8.483 8.210 0.228 0.107 0.448 69 I N 8.176 128.792 120.570 0.077 0.000 2.336 69 I HA 0.366 nan 4.170 nan 0.000 0.292 69 I C -0.522 175.701 176.117 0.176 0.000 0.991 69 I CA -1.019 60.363 61.300 0.137 0.000 1.227 69 I CB 0.816 38.871 38.000 0.093 0.000 1.366 69 I HN 0.517 8.743 8.210 0.028 0.000 0.466 70 T N 4.722 119.391 114.554 0.190 0.000 2.766 70 T HA 0.081 nan 4.350 nan 0.000 0.295 70 T C 0.764 175.608 174.700 0.240 0.000 1.024 70 T CA -1.166 61.118 62.100 0.306 0.000 1.018 70 T CB 0.570 69.574 68.868 0.227 0.000 1.002 70 T HN 0.160 8.487 8.240 0.145 0.000 0.532 71 E N 0.952 121.359 120.200 0.344 0.000 2.636 71 E HA -0.424 nan 4.350 nan 0.000 0.278 71 E C 0.759 177.369 176.600 0.017 0.000 1.064 71 E CA 1.450 57.953 56.400 0.172 0.000 1.011 71 E CB 0.295 30.152 29.700 0.262 0.000 1.029 71 E HN -0.316 8.383 8.360 0.565 0.000 0.463 72 G N -2.091 106.546 108.800 -0.271 0.000 2.442 72 G HA2 0.066 nan 3.960 nan 0.000 0.249 72 G HA3 0.066 nan 3.960 nan 0.000 0.249 72 G C -1.812 173.148 174.900 0.100 0.000 1.263 72 G CA -0.385 44.552 45.100 -0.272 0.000 0.846 72 G HN -0.157 7.858 8.290 -0.459 0.000 0.555 73 A N 3.457 126.408 122.820 0.217 0.000 2.342 73 A HA 0.711 nan 4.320 nan 0.000 0.323 73 A C -1.659 176.138 177.584 0.355 0.000 1.125 73 A CA -2.015 50.162 52.037 0.232 0.000 0.785 73 A CB 2.879 21.971 19.000 0.155 0.000 1.221 73 A HN 0.530 8.800 8.150 0.199 0.000 0.463 74 F N 2.410 122.599 119.950 0.400 0.000 2.495 74 F HA 0.190 nan 4.527 nan 0.000 0.365 74 F C 1.199 177.186 175.800 0.311 0.000 1.090 74 F CA -1.017 57.160 58.000 0.295 0.000 1.235 74 F CB 0.227 39.402 39.000 0.292 0.000 1.119 74 F HN 0.133 8.557 8.300 0.207 0.000 0.562 75 I N -3.671 117.084 120.570 0.309 0.000 2.928 75 I HA -0.199 nan 4.170 nan 0.000 0.266 75 I C -1.151 175.104 176.117 0.231 0.000 1.234 75 I CA 1.715 63.127 61.300 0.188 0.000 1.483 75 I CB -0.105 37.819 38.000 -0.127 0.000 1.097 75 I HN -0.360 7.979 8.210 0.214 0.000 0.455 76 S N -4.188 111.555 115.700 0.071 0.000 2.627 76 S HA 0.279 nan 4.470 nan 0.000 0.268 76 S C -1.528 172.508 174.600 -0.940 0.000 1.130 76 S CA -1.665 56.233 58.200 -0.504 0.000 0.819 76 S CB 1.415 64.407 63.200 -0.347 0.000 1.100 76 S HN -0.806 7.528 8.310 0.109 0.042 0.465 77 P HA -0.155 nan 4.420 nan 0.000 0.217 77 P C 0.754 177.754 177.300 -0.500 0.000 1.150 77 P CA 2.782 65.355 63.100 -0.878 0.000 0.832 77 P CB 0.150 31.447 31.700 -0.672 0.000 0.787 78 Q N -1.189 118.361 119.800 -0.416 0.000 2.297 78 Q HA -0.171 nan 4.340 nan 0.000 0.204 78 Q C 1.204 177.082 176.000 -0.203 0.000 0.962 78 Q CA 1.997 57.630 55.803 -0.283 0.000 0.879 78 Q CB -0.796 27.753 28.738 -0.316 0.000 0.947 78 Q HN -0.030 7.963 8.270 -0.462 0.000 0.462 79 A N -1.874 120.811 122.820 -0.224 0.000 2.208 79 A HA 0.062 nan 4.320 nan 0.000 0.209 79 A C -0.271 176.901 177.584 -0.687 0.000 1.161 79 A CA 0.336 52.249 52.037 -0.206 0.000 0.782 79 A CB -0.096 18.844 19.000 -0.100 0.000 0.816 79 A HN -0.392 7.428 8.150 -0.300 0.149 0.477 80 G N -2.296 105.931 108.800 -0.954 0.000 2.782 80 G HA2 0.252 nan 3.960 nan 0.000 0.201 80 G HA3 0.252 nan 3.960 nan 0.000 0.201 80 G C -1.103 173.096 174.900 -1.169 0.000 1.374 80 G CA -1.407 42.550 45.100 -1.904 0.000 1.039 80 G HN -0.721 6.994 8.290 -0.648 0.186 0.576 81 G N -3.534 104.759 108.800 -0.846 0.000 2.870 81 G HA2 -0.074 nan 3.960 nan 0.000 0.216 81 G HA3 -0.074 nan 3.960 nan 0.000 0.216 81 G C -1.729 173.036 174.900 -0.224 0.000 0.973 81 G CA -0.478 44.349 45.100 -0.455 0.000 0.807 81 G HN 0.190 8.041 8.290 -0.731 0.000 0.573 82 Y N -1.385 118.890 120.300 -0.041 0.000 2.350 82 Y HA 0.329 nan 4.550 nan 0.000 0.338 82 Y C -0.367 175.678 175.900 0.242 0.000 0.961 82 Y CA -3.149 54.997 58.100 0.075 0.000 1.100 82 Y CB 1.059 39.570 38.460 0.086 0.000 1.179 82 Y HN -0.670 7.616 8.280 0.010 0.000 0.454 83 D N 4.359 124.959 120.400 0.333 0.000 2.219 83 D HA -0.229 nan 4.640 nan 0.000 0.205 83 D C 0.082 176.563 176.300 0.301 0.000 0.970 83 D CA 2.860 57.038 54.000 0.297 0.000 0.851 83 D CB -0.024 40.828 40.800 0.087 0.000 0.943 83 D HN 0.591 9.145 8.370 0.307 0.000 0.488 84 N N -2.968 115.874 118.700 0.237 0.000 2.273 84 N HA 0.141 nan 4.740 nan 0.000 0.231 84 N C -2.104 173.482 175.510 0.127 0.000 1.134 84 N CA -0.312 52.834 53.050 0.159 0.000 0.856 84 N CB 0.934 39.480 38.487 0.097 0.000 1.068 84 N HN 0.063 8.562 8.380 0.241 0.026 0.510 85 A N 1.130 124.058 122.820 0.180 0.000 2.325 85 A HA 0.508 nan 4.320 nan 0.000 0.333 85 A C -2.914 174.667 177.584 -0.005 0.000 1.155 85 A CA -3.197 48.869 52.037 0.049 0.000 0.814 85 A CB 0.358 19.347 19.000 -0.020 0.000 1.206 85 A HN -0.831 7.448 8.150 0.304 0.053 0.482 86 P HA 0.130 nan 4.420 nan 0.000 0.274 86 P C -1.558 175.843 177.300 0.168 0.000 1.237 86 P CA -0.219 62.940 63.100 0.100 0.000 0.793 86 P CB 0.728 32.536 31.700 0.180 0.000 0.977 87 G N -1.990 106.914 108.800 0.174 0.000 3.013 87 G HA2 0.601 nan 3.960 nan 0.000 0.278 87 G HA3 0.601 nan 3.960 nan 0.000 0.278 87 G C -2.370 172.646 174.900 0.193 0.000 1.353 87 G CA -1.428 43.836 45.100 0.273 0.000 1.043 87 G HN -0.233 8.068 8.290 0.018 0.000 0.523 88 V N -0.827 119.216 119.914 0.214 0.000 2.947 88 V HA 0.353 nan 4.120 nan 0.000 0.381 88 V C -1.824 174.372 176.094 0.170 0.000 1.376 88 V CA -0.477 61.902 62.300 0.132 0.000 1.292 88 V CB -0.035 31.815 31.823 0.045 0.000 1.295 88 V HN 0.107 8.569 8.190 0.452 0.000 0.617 89 W N -2.874 118.505 121.300 0.131 0.000 2.993 89 W HA 0.276 nan 4.660 nan 0.000 0.290 89 W C -1.376 175.191 176.519 0.080 0.000 1.203 89 W CA -1.259 56.139 57.345 0.087 0.000 1.582 89 W CB 0.802 30.303 29.460 0.069 0.000 1.033 89 W HN -0.284 7.772 8.180 -0.205 0.000 0.594 90 S N -0.879 114.604 115.700 -0.362 0.000 2.739 90 S HA 0.198 nan 4.470 nan 0.000 0.306 90 S C 0.336 174.884 174.600 -0.086 0.000 1.115 90 S CA -2.128 55.970 58.200 -0.171 0.000 0.985 90 S CB 3.017 66.039 63.200 -0.297 0.000 1.133 90 S HN -1.024 6.972 8.310 -0.524 0.000 0.541 91 E N 1.570 121.749 120.200 -0.035 0.000 2.107 91 E HA -0.256 nan 4.350 nan 0.000 0.191 91 E C 2.124 178.695 176.600 -0.049 0.000 0.982 91 E CA 3.269 59.657 56.400 -0.020 0.000 0.809 91 E CB -0.169 29.527 29.700 -0.007 0.000 0.756 91 E HN 0.692 9.045 8.360 -0.013 0.000 0.459 92 E N -1.258 118.895 120.200 -0.079 0.000 2.153 92 E HA -0.308 nan 4.350 nan 0.000 0.194 92 E C 2.502 179.025 176.600 -0.128 0.000 0.988 92 E CA 2.760 59.102 56.400 -0.097 0.000 0.811 92 E CB -0.556 29.079 29.700 -0.108 0.000 0.746 92 E HN 0.302 8.615 8.360 -0.078 0.000 0.466 93 Q N -0.869 118.838 119.800 -0.155 0.000 2.020 93 Q HA -0.223 nan 4.340 nan 0.000 0.198 93 Q C 2.621 178.621 176.000 0.001 0.000 0.974 93 Q CA 2.804 58.523 55.803 -0.139 0.000 0.829 93 Q CB 0.184 28.831 28.738 -0.152 0.000 0.894 93 Q HN -0.674 7.472 8.270 -0.186 0.013 0.433 94 M N -0.978 118.659 119.600 0.061 0.000 2.279 94 M HA -0.218 nan 4.480 nan 0.000 0.264 94 M C 2.417 178.732 176.300 0.025 0.000 1.062 94 M CA 1.377 56.746 55.300 0.114 0.000 1.099 94 M CB -1.266 31.386 32.600 0.087 0.000 1.394 94 M HN -0.254 8.037 8.290 0.003 0.000 0.426 95 V N -0.848 119.048 119.914 -0.030 0.000 2.407 95 V HA -0.406 nan 4.120 nan 0.000 0.248 95 V C 2.101 178.133 176.094 -0.104 0.000 1.055 95 V CA 4.697 66.966 62.300 -0.052 0.000 1.049 95 V CB -1.139 30.651 31.823 -0.056 0.000 0.662 95 V HN 0.380 8.546 8.190 -0.039 0.000 0.455 96 E N -1.220 118.873 120.200 -0.178 0.000 2.230 96 E HA -0.164 nan 4.350 nan 0.000 0.192 96 E C 2.260 178.649 176.600 -0.351 0.000 0.987 96 E CA 1.879 58.122 56.400 -0.262 0.000 0.841 96 E CB -0.709 28.785 29.700 -0.343 0.000 0.783 96 E HN -0.517 7.734 8.360 -0.181 0.000 0.481 97 W N 0.260 121.334 121.300 -0.376 0.000 2.388 97 W HA -0.230 nan 4.660 nan 0.000 0.294 97 W C 2.070 177.957 176.519 -1.053 0.000 1.212 97 W CA 3.397 60.269 57.345 -0.789 0.000 1.271 97 W CB -0.071 28.924 29.460 -0.775 0.000 1.126 97 W HN 0.033 8.114 8.180 -0.165 0.000 0.535 98 T N 1.721 116.101 114.554 -0.290 0.000 2.699 98 T HA -0.505 nan 4.350 nan 0.000 0.268 98 T C 1.955 176.603 174.700 -0.087 0.000 1.036 98 T CA 5.311 67.350 62.100 -0.102 0.000 1.147 98 T CB -0.858 68.016 68.868 0.011 0.000 0.862 98 T HN -0.007 8.158 8.240 -0.127 0.000 0.446 99 K N 0.833 121.162 120.400 -0.118 0.000 2.057 99 K HA -0.282 nan 4.320 nan 0.000 0.206 99 K C 2.346 178.909 176.600 -0.063 0.000 1.050 99 K CA 3.397 59.643 56.287 -0.069 0.000 0.935 99 K CB -0.350 32.104 32.500 -0.077 0.000 0.715 99 K HN -0.755 7.396 8.250 -0.148 0.010 0.439 100 I N -0.125 120.360 120.570 -0.141 0.000 2.202 100 I HA -0.490 nan 4.170 nan 0.000 0.242 100 I C 2.025 178.133 176.117 -0.016 0.000 1.091 100 I CA 3.856 65.101 61.300 -0.093 0.000 1.368 100 I CB -0.065 37.835 38.000 -0.167 0.000 1.058 100 I HN -0.766 7.306 8.210 -0.230 0.000 0.410 101 F N -1.369 118.542 119.950 -0.067 0.000 2.134 101 F HA -0.425 nan 4.527 nan 0.000 0.299 101 F C 2.373 178.001 175.800 -0.286 0.000 1.097 101 F CA 1.567 59.425 58.000 -0.237 0.000 1.264 101 F CB -1.550 37.352 39.000 -0.163 0.000 1.001 101 F HN 0.140 8.251 8.300 -0.315 0.000 0.479 102 N N -0.211 118.552 118.700 0.104 0.000 2.188 102 N HA -0.330 nan 4.740 nan 0.000 0.184 102 N C 1.983 177.540 175.510 0.078 0.000 1.018 102 N CA 3.067 56.185 53.050 0.112 0.000 0.858 102 N CB -0.114 38.432 38.487 0.097 0.000 0.989 102 N HN 0.243 8.679 8.380 0.110 0.010 0.426 103 A N 0.509 123.357 122.820 0.047 0.000 2.015 103 A HA -0.183 nan 4.320 nan 0.000 0.219 103 A C 1.802 179.411 177.584 0.042 0.000 1.163 103 A CA 2.840 54.906 52.037 0.048 0.000 0.646 103 A CB -0.704 18.326 19.000 0.051 0.000 0.806 103 A HN -0.311 7.779 8.150 0.036 0.082 0.448 104 I N -1.499 119.076 120.570 0.008 0.000 2.286 104 I HA -0.548 nan 4.170 nan 0.000 0.245 104 I C 1.852 177.982 176.117 0.021 0.000 1.104 104 I CA 4.387 65.680 61.300 -0.012 0.000 1.397 104 I CB -0.093 37.864 38.000 -0.071 0.000 1.072 104 I HN -0.456 7.736 8.210 -0.011 0.012 0.417 105 H N -0.409 118.650 119.070 -0.018 0.000 2.387 105 H HA -0.244 nan 4.556 nan 0.000 0.299 105 H C 3.205 178.500 175.328 -0.055 0.000 1.090 105 H CA 2.254 58.264 56.048 -0.064 0.000 1.332 105 H CB -0.785 28.965 29.762 -0.019 0.000 1.386 105 H HN -0.142 8.097 8.280 -0.069 0.000 0.516 106 E N 0.150 120.413 120.200 0.106 0.000 2.070 106 E HA -0.365 nan 4.350 nan 0.000 0.197 106 E C 1.475 178.090 176.600 0.025 0.000 1.004 106 E CA 3.020 59.451 56.400 0.052 0.000 0.805 106 E CB -0.308 29.419 29.700 0.046 0.000 0.744 106 E HN 0.117 8.363 8.360 0.117 0.184 0.451 107 K N -4.889 115.524 120.400 0.021 0.000 2.551 107 K HA -0.048 nan 4.320 nan 0.000 0.192 107 K C -0.217 176.361 176.600 -0.037 0.000 1.027 107 K CA -1.371 54.918 56.287 0.003 0.000 1.059 107 K CB -0.386 32.122 32.500 0.013 0.000 0.831 107 K HN -0.628 7.569 8.250 0.032 0.072 0.508 108 K N -3.590 116.766 120.400 -0.074 0.000 3.129 108 K HA -0.468 nan 4.320 nan 0.000 0.273 108 K C -0.703 175.668 176.600 -0.382 0.000 1.123 108 K CA 0.957 57.132 56.287 -0.186 0.000 0.800 108 K CB -2.505 29.935 32.500 -0.101 0.000 1.238 108 K HN 0.358 8.356 8.250 -0.035 0.231 0.492 109 S N -1.776 113.713 115.700 -0.353 0.000 2.776 109 S HA 0.901 nan 4.470 nan 0.000 0.306 109 S C -1.254 173.001 174.600 -0.575 0.000 1.114 109 S CA -0.383 57.521 58.200 -0.493 0.000 0.973 109 S CB 2.734 65.865 63.200 -0.115 0.000 1.250 109 S HN -0.526 7.643 8.310 -0.179 0.033 0.549 110 F N -2.777 117.267 119.950 0.156 0.000 2.620 110 F HA 0.731 nan 4.527 nan 0.000 0.320 110 F C -1.405 174.481 175.800 0.144 0.000 1.069 110 F CA -0.876 57.244 58.000 0.201 0.000 0.953 110 F CB 4.088 43.221 39.000 0.222 0.000 1.322 110 F HN 0.077 8.464 8.300 0.146 0.000 0.479 111 V N 0.511 120.565 119.914 0.234 0.000 2.668 111 V HA 0.636 nan 4.120 nan 0.000 0.304 111 V C -2.790 173.244 176.094 -0.101 0.000 1.071 111 V CA -0.874 61.462 62.300 0.060 0.000 0.894 111 V CB 3.390 35.126 31.823 -0.145 0.000 1.008 111 V HN 0.450 9.058 8.190 0.219 -0.287 0.425 112 W N 7.806 129.048 121.300 -0.096 0.000 2.471 112 W HA 0.502 nan 4.660 nan 0.000 0.318 112 W C -1.424 175.040 176.519 -0.091 0.000 1.034 112 W CA -1.982 55.320 57.345 -0.071 0.000 1.224 112 W CB 2.537 32.011 29.460 0.024 0.000 1.335 112 W HN 0.641 9.022 8.180 0.335 0.000 0.452 113 V N 5.184 125.076 119.914 -0.036 0.000 2.461 113 V HA 0.097 nan 4.120 nan 0.000 0.275 113 V C -1.003 175.116 176.094 0.041 0.000 1.047 113 V CA -0.814 61.438 62.300 -0.080 0.000 0.955 113 V CB -0.156 31.526 31.823 -0.236 0.000 0.988 113 V HN 0.502 8.611 8.190 -0.135 0.000 0.471 114 Q N 7.682 127.516 119.800 0.056 0.000 2.293 114 Q HA 0.301 nan 4.340 nan 0.000 0.263 114 Q C -0.922 175.150 176.000 0.120 0.000 1.002 114 Q CA -0.513 55.340 55.803 0.084 0.000 0.910 114 Q CB 1.063 29.803 28.738 0.003 0.000 1.185 114 Q HN -0.141 8.149 8.270 0.034 0.000 0.401 115 L N 7.304 128.644 121.223 0.195 0.000 2.290 115 L HA 0.387 nan 4.340 nan 0.000 0.284 115 L C -1.593 175.515 176.870 0.398 0.000 1.078 115 L CA -0.489 54.510 54.840 0.264 0.000 0.815 115 L CB 0.551 42.794 42.059 0.307 0.000 1.162 115 L HN 0.701 9.051 8.230 0.200 0.000 0.435 116 W N 5.870 127.264 121.300 0.157 0.000 2.819 116 W HA 0.363 nan 4.660 nan 0.000 0.337 116 W C -2.884 173.690 176.519 0.092 0.000 1.077 116 W CA -1.419 56.017 57.345 0.152 0.000 1.226 116 W CB 3.287 32.839 29.460 0.153 0.000 1.419 116 W HN 0.493 8.929 8.180 0.427 0.000 0.502 117 V N 5.896 125.839 119.914 0.048 0.000 2.668 117 V HA 0.377 nan 4.120 nan 0.000 0.304 117 V C 0.072 175.966 176.094 -0.334 0.000 1.071 117 V CA -0.964 61.202 62.300 -0.224 0.000 0.894 117 V CB 2.724 34.388 31.823 -0.265 0.000 1.008 117 V HN 0.129 8.431 8.190 0.188 0.000 0.425 118 L N 4.665 125.596 121.223 -0.488 0.000 2.179 118 L HA -0.067 nan 4.340 nan 0.000 0.208 118 L C 0.993 177.806 176.870 -0.096 0.000 1.096 118 L CA 1.224 55.841 54.840 -0.371 0.000 0.779 118 L CB 0.096 41.785 42.059 -0.618 0.000 0.922 118 L HN 0.427 8.327 8.230 -0.550 0.000 0.443 119 G N -3.282 105.437 108.800 -0.134 0.000 2.596 119 G HA2 -0.419 nan 3.960 nan 0.000 0.295 119 G HA3 -0.419 nan 3.960 nan 0.000 0.295 119 G C 0.637 175.536 174.900 -0.002 0.000 1.240 119 G CA 0.702 45.741 45.100 -0.101 0.000 0.985 119 G HN -0.313 7.864 8.290 -0.187 0.000 0.555 120 W N 1.271 122.446 121.300 -0.208 0.000 3.077 120 W HA 0.084 nan 4.660 nan 0.000 0.245 120 W C 0.270 176.832 176.519 0.071 0.000 1.316 120 W CA -2.490 54.700 57.345 -0.259 0.000 1.537 120 W CB -1.094 28.179 29.460 -0.311 0.000 1.131 120 W HN -0.483 7.973 8.180 0.027 -0.260 0.695 121 A N -0.157 122.923 122.820 0.433 0.000 2.218 121 A HA 0.060 nan 4.320 nan 0.000 0.209 121 A C -0.762 176.934 177.584 0.186 0.000 1.168 121 A CA -0.160 52.070 52.037 0.322 0.000 0.804 121 A CB -0.716 18.523 19.000 0.400 0.000 0.834 121 A HN -0.466 7.836 8.150 0.367 0.068 0.482 122 A N -1.280 121.575 122.820 0.058 0.000 2.406 122 A HA 0.067 nan 4.320 nan 0.000 0.243 122 A C -1.186 176.431 177.584 0.054 0.000 1.082 122 A CA -0.280 51.634 52.037 -0.206 0.000 0.786 122 A CB 0.663 19.559 19.000 -0.173 0.000 1.029 122 A HN -0.714 7.470 8.150 0.178 0.073 0.495 123 F N -2.099 117.906 119.950 0.091 0.000 2.444 123 F HA 0.182 nan 4.527 nan 0.000 0.360 123 F C -0.529 175.177 175.800 -0.157 0.000 1.106 123 F CA -3.664 54.338 58.000 0.003 0.000 1.170 123 F CB -0.795 38.252 39.000 0.079 0.000 1.113 123 F HN -0.532 7.658 8.300 -0.184 0.000 0.521 124 P HA -0.047 nan 4.420 nan 0.000 0.227 124 P C 0.478 177.693 177.300 -0.142 0.000 1.161 124 P CA 2.045 64.918 63.100 -0.379 0.000 0.788 124 P CB -0.147 30.997 31.700 -0.927 0.000 0.822 125 D N -2.028 118.325 120.400 -0.077 0.000 2.117 125 D HA -0.275 nan 4.640 nan 0.000 0.197 125 D C 2.078 178.380 176.300 0.004 0.000 0.987 125 D CA 3.761 57.740 54.000 -0.036 0.000 0.829 125 D CB -1.645 39.130 40.800 -0.042 0.000 0.961 125 D HN 0.582 8.900 8.370 -0.087 0.000 0.460 126 N N 0.487 119.221 118.700 0.056 0.000 2.120 126 N HA -0.238 nan 4.740 nan 0.000 0.188 126 N C 2.520 178.045 175.510 0.026 0.000 1.024 126 N CA 2.687 55.778 53.050 0.069 0.000 0.852 126 N CB 0.103 38.675 38.487 0.141 0.000 1.003 126 N HN -0.772 7.670 8.380 0.104 0.000 0.424 127 L N -1.015 120.209 121.223 0.002 0.000 2.093 127 L HA -0.319 nan 4.340 nan 0.000 0.208 127 L C 1.640 178.497 176.870 -0.022 0.000 1.085 127 L CA 3.011 57.836 54.840 -0.026 0.000 0.755 127 L CB -0.296 41.747 42.059 -0.027 0.000 0.904 127 L HN -0.496 7.737 8.230 0.009 0.003 0.435 128 A N -0.776 122.032 122.820 -0.019 0.000 1.873 128 A HA -0.310 nan 4.320 nan 0.000 0.215 128 A C 2.143 179.721 177.584 -0.010 0.000 1.186 128 A CA 2.976 55.002 52.037 -0.018 0.000 0.616 128 A CB -1.047 17.939 19.000 -0.023 0.000 0.823 128 A HN 0.319 8.391 8.150 -0.025 0.064 0.442 129 R N -0.345 120.156 120.500 0.000 0.000 2.159 129 R HA -0.371 nan 4.340 nan 0.000 0.252 129 R C 1.317 177.625 176.300 0.013 0.000 1.144 129 R CA 3.010 59.117 56.100 0.012 0.000 0.961 129 R CB -0.032 30.284 30.300 0.028 0.000 0.877 129 R HN 0.095 8.366 8.270 0.000 0.000 0.444 130 D N -4.441 115.965 120.400 0.010 0.000 2.340 130 D HA 0.059 nan 4.640 nan 0.000 0.220 130 D C 0.272 176.559 176.300 -0.023 0.000 1.039 130 D CA 0.042 54.044 54.000 0.003 0.000 0.866 130 D CB 0.314 41.118 40.800 0.007 0.000 0.913 130 D HN -0.571 7.699 8.370 0.007 0.105 0.523 131 G N -1.333 107.449 108.800 -0.029 0.000 2.132 131 G HA2 -0.434 nan 3.960 nan 0.000 0.228 131 G HA3 -0.434 nan 3.960 nan 0.000 0.228 131 G C -0.771 174.091 174.900 -0.063 0.000 1.000 131 G CA 0.344 45.419 45.100 -0.043 0.000 0.693 131 G HN -0.078 8.016 8.290 -0.021 0.184 0.515 132 L N -1.929 119.256 121.223 -0.063 0.000 2.334 132 L HA 0.276 nan 4.340 nan 0.000 0.270 132 L C -0.299 176.538 176.870 -0.056 0.000 1.018 132 L CA -1.202 53.588 54.840 -0.083 0.000 0.811 132 L CB 2.004 44.003 42.059 -0.101 0.000 1.271 132 L HN 0.024 8.120 8.230 -0.047 0.106 0.443 133 R N -0.780 119.680 120.500 -0.067 0.000 2.583 133 R HA 0.180 nan 4.340 nan 0.000 0.268 133 R C -1.267 175.083 176.300 0.084 0.000 1.101 133 R CA -0.712 55.370 56.100 -0.030 0.000 1.180 133 R CB 0.792 31.027 30.300 -0.108 0.000 1.128 133 R HN 0.075 8.625 8.270 -0.098 -0.338 0.568 134 Y N 3.514 123.798 120.300 -0.026 0.000 2.717 134 Y HA 0.089 nan 4.550 nan 0.000 0.329 134 Y C -2.421 173.498 175.900 0.032 0.000 1.017 134 Y CA -2.914 55.179 58.100 -0.012 0.000 1.275 134 Y CB 0.245 38.692 38.460 -0.021 0.000 1.109 134 Y HN 0.446 8.827 8.280 0.168 0.000 0.511 135 D N 6.744 127.120 120.400 -0.040 0.000 2.294 135 D HA 0.583 nan 4.640 nan 0.000 0.250 135 D C -1.034 175.132 176.300 -0.223 0.000 1.058 135 D CA -0.847 53.126 54.000 -0.047 0.000 0.950 135 D CB 2.241 43.124 40.800 0.139 0.000 1.158 135 D HN -0.121 8.271 8.370 0.035 0.000 0.453 136 S N -0.526 115.052 115.700 -0.204 0.000 2.703 136 S HA 0.259 nan 4.470 nan 0.000 0.273 136 S C -1.122 173.256 174.600 -0.370 0.000 1.178 136 S CA -1.427 56.595 58.200 -0.296 0.000 0.838 136 S CB 2.040 65.039 63.200 -0.336 0.000 1.178 136 S HN 0.096 8.309 8.310 -0.161 0.000 0.494 137 A N 0.294 122.693 122.820 -0.701 0.000 1.968 137 A HA -0.039 nan 4.320 nan 0.000 0.217 137 A C -0.657 176.557 177.584 -0.617 0.000 1.169 137 A CA 2.076 53.403 52.037 -1.183 0.000 0.638 137 A CB 0.136 18.259 19.000 -1.461 0.000 0.812 137 A HN 0.713 8.430 8.150 -0.722 0.000 0.446 138 S N -4.522 110.919 115.700 -0.432 0.000 2.720 138 S HA 0.250 nan 4.470 nan 0.000 0.287 138 S C -1.621 172.865 174.600 -0.190 0.000 1.168 138 S CA -0.998 57.042 58.200 -0.266 0.000 0.832 138 S CB 3.250 66.319 63.200 -0.219 0.000 1.166 138 S HN -0.457 7.560 8.310 -0.444 0.026 0.493 139 D N -2.526 117.814 120.400 -0.100 0.000 2.556 139 D HA 0.170 nan 4.640 nan 0.000 0.237 139 D C 0.212 176.593 176.300 0.136 0.000 1.296 139 D CA -0.268 53.707 54.000 -0.042 0.000 0.807 139 D CB 0.844 41.630 40.800 -0.023 0.000 1.084 139 D HN 0.523 8.846 8.370 -0.079 0.000 0.510 140 N N -3.264 115.510 118.700 0.123 0.000 2.200 140 N HA 0.017 nan 4.740 nan 0.000 0.224 140 N C -1.586 174.061 175.510 0.228 0.000 1.179 140 N CA 0.253 53.419 53.050 0.193 0.000 0.877 140 N CB 0.493 39.033 38.487 0.088 0.000 1.072 140 N HN 0.383 8.789 8.380 0.043 0.000 0.519 141 V N -0.706 119.375 119.914 0.278 0.000 2.638 141 V HA 0.096 nan 4.120 nan 0.000 0.306 141 V C -1.770 174.585 176.094 0.435 0.000 1.052 141 V CA -0.956 61.495 62.300 0.253 0.000 0.885 141 V CB 2.150 34.012 31.823 0.065 0.000 0.999 141 V HN -0.770 7.508 8.190 0.238 0.055 0.424 142 F N 2.009 121.919 119.950 -0.067 0.000 2.556 142 F HA 0.513 nan 4.527 nan 0.000 0.327 142 F C 0.153 175.575 175.800 -0.631 0.000 1.059 142 F CA -2.561 55.315 58.000 -0.206 0.000 0.953 142 F CB 2.909 41.854 39.000 -0.091 0.000 1.227 142 F HN -0.237 8.242 8.300 0.298 0.000 0.478 143 M N 0.897 119.924 119.600 -0.955 0.000 2.067 143 M HA -0.265 nan 4.480 nan 0.000 0.260 143 M C -1.442 174.585 176.300 -0.456 0.000 1.069 143 M CA 3.890 58.414 55.300 -1.294 0.000 1.117 143 M CB 0.645 32.439 32.600 -1.343 0.000 1.334 143 M HN 0.740 8.578 8.290 -0.755 0.000 0.407 144 D N -7.383 112.891 120.400 -0.211 0.000 2.713 144 D HA 0.018 nan 4.640 nan 0.000 0.306 144 D C -0.484 175.806 176.300 -0.017 0.000 1.299 144 D CA -0.421 53.532 54.000 -0.078 0.000 0.823 144 D CB 0.797 41.563 40.800 -0.057 0.000 1.353 144 D HN -0.695 7.576 8.370 -0.164 0.000 0.447 145 A N -0.443 122.368 122.820 -0.016 0.000 1.859 145 A HA -0.363 nan 4.320 nan 0.000 0.217 145 A C 1.951 179.535 177.584 0.000 0.000 1.198 145 A CA 3.405 55.434 52.037 -0.013 0.000 0.629 145 A CB -0.549 18.442 19.000 -0.015 0.000 0.830 145 A HN 0.455 8.594 8.150 -0.018 0.000 0.446 146 E N -1.702 118.499 120.200 0.002 0.000 2.097 146 E HA -0.377 nan 4.350 nan 0.000 0.196 146 E C 2.996 179.605 176.600 0.015 0.000 1.000 146 E CA 3.462 59.863 56.400 0.001 0.000 0.804 146 E CB -0.526 29.176 29.700 0.004 0.000 0.740 146 E HN 0.352 8.743 8.360 0.000 -0.031 0.454 147 Q N -2.235 117.590 119.800 0.041 0.000 2.187 147 Q HA -0.168 nan 4.340 nan 0.000 0.199 147 Q C 2.446 178.524 176.000 0.130 0.000 0.957 147 Q CA 2.419 58.267 55.803 0.076 0.000 0.857 147 Q CB -0.385 28.410 28.738 0.094 0.000 0.929 147 Q HN -0.344 8.017 8.270 0.029 -0.073 0.453 148 E N 0.735 121.034 120.200 0.165 0.000 2.107 148 E HA -0.269 nan 4.350 nan 0.000 0.191 148 E C 1.951 178.608 176.600 0.095 0.000 0.982 148 E CA 2.828 59.362 56.400 0.224 0.000 0.809 148 E CB 0.100 29.849 29.700 0.081 0.000 0.756 148 E HN 0.028 8.345 8.360 0.105 0.107 0.459 149 A N -0.174 122.664 122.820 0.030 0.000 1.858 149 A HA -0.291 nan 4.320 nan 0.000 0.216 149 A C 1.974 179.556 177.584 -0.004 0.000 1.190 149 A CA 3.453 55.491 52.037 0.001 0.000 0.617 149 A CB -0.771 18.220 19.000 -0.015 0.000 0.827 149 A HN 0.412 8.575 8.150 0.023 0.000 0.443 150 K N -1.515 118.873 120.400 -0.020 0.000 2.074 150 K HA -0.386 nan 4.320 nan 0.000 0.209 150 K C 2.218 178.775 176.600 -0.072 0.000 1.048 150 K CA 3.399 59.650 56.287 -0.059 0.000 0.926 150 K CB -0.062 32.388 32.500 -0.083 0.000 0.713 150 K HN -0.111 8.132 8.250 -0.011 0.000 0.444 151 A N -1.353 121.434 122.820 -0.054 0.000 1.929 151 A HA -0.166 nan 4.320 nan 0.000 0.216 151 A C 2.317 179.920 177.584 0.032 0.000 1.176 151 A CA 3.133 55.137 52.037 -0.054 0.000 0.628 151 A CB -0.714 18.319 19.000 0.056 0.000 0.816 151 A HN -0.131 8.016 8.150 -0.005 0.000 0.444 152 K N -1.297 119.141 120.400 0.062 0.000 2.025 152 K HA -0.248 nan 4.320 nan 0.000 0.207 152 K C 3.286 179.895 176.600 0.015 0.000 1.049 152 K CA 2.267 58.582 56.287 0.048 0.000 0.933 152 K CB -0.563 31.956 32.500 0.032 0.000 0.714 152 K HN -0.238 7.981 8.250 0.072 0.075 0.438 153 K N 0.080 120.478 120.400 -0.003 0.000 2.063 153 K HA -0.245 nan 4.320 nan 0.000 0.208 153 K C 2.063 178.652 176.600 -0.018 0.000 1.048 153 K CA 2.665 58.943 56.287 -0.015 0.000 0.928 153 K CB -0.266 32.217 32.500 -0.027 0.000 0.713 153 K HN 0.091 8.338 8.250 -0.005 0.000 0.442 154 A N -3.507 119.297 122.820 -0.028 0.000 2.206 154 A HA -0.033 nan 4.320 nan 0.000 0.211 154 A C -0.337 177.239 177.584 -0.013 0.000 1.158 154 A CA -0.213 51.806 52.037 -0.029 0.000 0.761 154 A CB 0.082 19.051 19.000 -0.051 0.000 0.801 154 A HN -0.304 7.824 8.150 -0.037 0.000 0.473 155 N N -2.546 116.156 118.700 0.002 0.000 2.688 155 N HA -0.363 nan 4.740 nan 0.000 0.258 155 N C -1.452 174.073 175.510 0.025 0.000 1.016 155 N CA 0.675 53.737 53.050 0.021 0.000 0.747 155 N CB -0.948 37.547 38.487 0.014 0.000 0.895 155 N HN -0.324 7.915 8.380 0.002 0.143 0.543 156 N N -0.772 117.947 118.700 0.032 0.000 2.727 156 N HA 0.268 nan 4.740 nan 0.000 0.252 156 N C -2.468 173.110 175.510 0.112 0.000 1.283 156 N CA -2.492 50.582 53.050 0.040 0.000 0.782 156 N CB 1.512 39.990 38.487 -0.015 0.000 1.199 156 N HN 0.111 8.400 8.380 0.033 0.111 0.520 157 P HA 0.014 nan 4.420 nan 0.000 0.272 157 P C -1.436 175.991 177.300 0.211 0.000 1.223 157 P CA -0.368 62.858 63.100 0.210 0.000 0.784 157 P CB 0.871 32.676 31.700 0.176 0.000 0.923 158 Q N 0.660 120.499 119.800 0.065 0.000 2.337 158 Q HA -0.036 nan 4.340 nan 0.000 0.270 158 Q C -0.954 174.988 176.000 -0.097 0.000 1.002 158 Q CA 0.283 55.947 55.803 -0.231 0.000 0.888 158 Q CB 0.765 29.015 28.738 -0.814 0.000 1.222 158 Q HN 0.206 8.470 8.270 -0.010 0.000 0.400 159 H N 7.427 126.391 119.070 -0.176 0.000 2.505 159 H HA 0.230 nan 4.556 nan 0.000 0.338 159 H C -1.707 173.555 175.328 -0.111 0.000 1.057 159 H CA -1.556 54.434 56.048 -0.097 0.000 1.202 159 H CB 2.743 32.476 29.762 -0.049 0.000 1.466 159 H HN 0.256 8.472 8.280 -0.107 0.000 0.499 160 S N 5.220 120.605 115.700 -0.526 0.000 2.474 160 S HA 0.067 nan 4.470 nan 0.000 0.276 160 S C -0.377 173.788 174.600 -0.725 0.000 1.227 160 S CA -0.413 57.506 58.200 -0.468 0.000 1.050 160 S CB 0.070 63.106 63.200 -0.274 0.000 0.939 160 S HN 0.354 8.456 8.310 -0.345 0.000 0.490 161 L N 7.011 127.991 121.223 -0.406 0.000 2.461 161 L HA 0.223 nan 4.340 nan 0.000 0.272 161 L C -0.280 176.498 176.870 -0.153 0.000 1.197 161 L CA 0.539 55.259 54.840 -0.200 0.000 0.836 161 L CB 0.842 42.931 42.059 0.051 0.000 1.105 161 L HN -0.031 8.056 8.230 -0.238 0.000 0.477 162 T N -1.049 113.457 114.554 -0.080 0.000 2.897 162 T HA 0.302 nan 4.350 nan 0.000 0.278 162 T C 0.536 175.152 174.700 -0.140 0.000 0.981 162 T CA -1.707 60.348 62.100 -0.074 0.000 0.973 162 T CB 1.806 70.665 68.868 -0.014 0.000 1.092 162 T HN 0.094 8.527 8.240 -0.018 -0.203 0.543 163 K N -0.023 120.301 120.400 -0.127 0.000 2.097 163 K HA -0.235 nan 4.320 nan 0.000 0.205 163 K C 2.091 178.589 176.600 -0.170 0.000 1.050 163 K CA 3.587 59.762 56.287 -0.187 0.000 0.938 163 K CB -0.133 32.340 32.500 -0.046 0.000 0.718 163 K HN 0.441 8.649 8.250 -0.071 0.000 0.442 164 D N -2.397 117.944 120.400 -0.099 0.000 2.178 164 D HA -0.229 nan 4.640 nan 0.000 0.201 164 D C 2.443 178.679 176.300 -0.107 0.000 0.980 164 D CA 3.676 57.624 54.000 -0.086 0.000 0.842 164 D CB -0.238 40.529 40.800 -0.056 0.000 0.948 164 D HN 0.208 8.533 8.370 -0.072 0.002 0.472 165 E N -0.047 120.090 120.200 -0.104 0.000 2.208 165 E HA -0.209 nan 4.350 nan 0.000 0.193 165 E C 2.573 179.102 176.600 -0.118 0.000 0.988 165 E CA 2.320 58.655 56.400 -0.108 0.000 0.828 165 E CB -0.011 29.671 29.700 -0.029 0.000 0.763 165 E HN -0.749 7.480 8.360 -0.085 0.080 0.478 166 I N 0.785 121.201 120.570 -0.256 0.000 2.226 166 I HA -0.549 nan 4.170 nan 0.000 0.245 166 I C 1.643 177.590 176.117 -0.283 0.000 1.100 166 I CA 4.147 65.143 61.300 -0.507 0.000 1.374 166 I CB -0.183 37.142 38.000 -1.124 0.000 1.057 166 I HN -0.161 7.785 8.210 -0.299 0.085 0.413 167 K N -1.022 119.257 120.400 -0.203 0.000 2.103 167 K HA -0.438 nan 4.320 nan 0.000 0.207 167 K C 2.406 178.994 176.600 -0.020 0.000 1.048 167 K CA 3.694 59.930 56.287 -0.085 0.000 0.930 167 K CB -0.455 32.002 32.500 -0.070 0.000 0.716 167 K HN -0.191 7.919 8.250 -0.232 0.000 0.444 168 Q N -0.975 118.788 119.800 -0.061 0.000 2.119 168 Q HA -0.246 nan 4.340 nan 0.000 0.201 168 Q C 2.157 178.145 176.000 -0.021 0.000 0.972 168 Q CA 2.561 58.314 55.803 -0.083 0.000 0.847 168 Q CB -0.573 28.057 28.738 -0.180 0.000 0.903 168 Q HN -0.389 7.822 8.270 -0.098 0.000 0.433 169 Y N -1.127 119.190 120.300 0.027 0.000 2.352 169 Y HA -0.278 nan 4.550 nan 0.000 0.292 169 Y C 2.506 178.595 175.900 0.315 0.000 1.136 169 Y CA 3.617 61.802 58.100 0.142 0.000 1.227 169 Y CB -0.193 38.443 38.460 0.294 0.000 0.991 169 Y HN -0.566 7.689 8.280 0.142 0.110 0.545 170 I N -0.564 120.252 120.570 0.410 0.000 2.353 170 I HA -0.602 nan 4.170 nan 0.000 0.248 170 I C 1.598 177.863 176.117 0.247 0.000 1.119 170 I CA 4.065 65.579 61.300 0.355 0.000 1.417 170 I CB -0.309 37.809 38.000 0.196 0.000 1.078 170 I HN -0.193 8.088 8.210 0.276 0.094 0.421 171 K N -0.012 120.475 120.400 0.146 0.000 2.002 171 K HA -0.367 nan 4.320 nan 0.000 0.209 171 K C 2.332 178.998 176.600 0.110 0.000 1.048 171 K CA 3.176 59.521 56.287 0.097 0.000 0.930 171 K CB -0.717 31.806 32.500 0.038 0.000 0.714 171 K HN 0.049 8.188 8.250 0.114 0.180 0.438 172 E N -0.465 119.790 120.200 0.092 0.000 2.204 172 E HA -0.322 nan 4.350 nan 0.000 0.195 172 E C 2.740 179.391 176.600 0.085 0.000 0.990 172 E CA 2.868 59.301 56.400 0.056 0.000 0.821 172 E CB -0.165 29.524 29.700 -0.018 0.000 0.750 172 E HN -0.236 8.173 8.360 0.081 0.000 0.477 173 Y N -0.315 120.063 120.300 0.130 0.000 2.163 173 Y HA -0.371 nan 4.550 nan 0.000 0.288 173 Y C 2.214 178.165 175.900 0.085 0.000 1.136 173 Y CA 4.396 62.565 58.100 0.115 0.000 1.147 173 Y CB -0.133 38.392 38.460 0.108 0.000 0.987 173 Y HN -0.318 8.128 8.280 0.312 0.020 0.509 174 V N -0.549 119.511 119.914 0.244 0.000 2.358 174 V HA -0.520 nan 4.120 nan 0.000 0.246 174 V C 1.999 178.159 176.094 0.110 0.000 1.047 174 V CA 4.405 66.793 62.300 0.147 0.000 1.035 174 V CB -1.035 30.855 31.823 0.111 0.000 0.658 174 V HN -0.374 7.969 8.190 0.256 0.000 0.452 175 Q N -0.203 119.660 119.800 0.105 0.000 2.050 175 Q HA -0.347 nan 4.340 nan 0.000 0.202 175 Q C 2.024 178.082 176.000 0.096 0.000 0.980 175 Q CA 2.871 58.728 55.803 0.090 0.000 0.840 175 Q CB -0.691 28.101 28.738 0.089 0.000 0.898 175 Q HN -0.290 8.049 8.270 0.114 0.000 0.424 176 A N -1.402 121.485 122.820 0.112 0.000 1.969 176 A HA -0.225 nan 4.320 nan 0.000 0.218 176 A C 1.729 179.359 177.584 0.077 0.000 1.169 176 A CA 2.717 54.819 52.037 0.109 0.000 0.635 176 A CB -0.896 18.176 19.000 0.120 0.000 0.810 176 A HN 0.042 8.262 8.150 0.116 0.000 0.445 177 A N -1.457 121.414 122.820 0.085 0.000 1.897 177 A HA -0.259 nan 4.320 nan 0.000 0.215 177 A C 2.046 179.638 177.584 0.014 0.000 1.181 177 A CA 3.150 55.214 52.037 0.045 0.000 0.620 177 A CB -0.738 18.299 19.000 0.061 0.000 0.821 177 A HN 0.040 8.182 8.150 0.118 0.079 0.443 178 K N -1.672 118.746 120.400 0.030 0.000 2.063 178 K HA -0.453 nan 4.320 nan 0.000 0.208 178 K C 2.300 178.912 176.600 0.020 0.000 1.048 178 K CA 3.854 60.151 56.287 0.018 0.000 0.928 178 K CB -0.271 32.247 32.500 0.031 0.000 0.713 178 K HN 0.259 8.539 8.250 0.051 0.000 0.442 179 N N 0.101 118.826 118.700 0.041 0.000 2.120 179 N HA -0.327 nan 4.740 nan 0.000 0.188 179 N C 2.483 178.023 175.510 0.049 0.000 1.024 179 N CA 2.852 55.934 53.050 0.053 0.000 0.852 179 N CB -0.123 38.407 38.487 0.073 0.000 1.003 179 N HN 0.017 8.429 8.380 0.053 0.000 0.424 180 S N 1.215 116.922 115.700 0.011 0.000 2.368 180 S HA -0.270 nan 4.470 nan 0.000 0.224 180 S C 1.698 176.245 174.600 -0.090 0.000 1.029 180 S CA 3.969 62.155 58.200 -0.023 0.000 0.988 180 S CB -0.132 62.987 63.200 -0.135 0.000 0.838 180 S HN -0.421 7.890 8.310 0.002 0.000 0.462 181 I N 1.275 121.784 120.570 -0.102 0.000 2.163 181 I HA -0.357 nan 4.170 nan 0.000 0.240 181 I C 2.182 178.267 176.117 -0.053 0.000 1.081 181 I CA 1.339 62.564 61.300 -0.126 0.000 1.353 181 I CB -1.382 36.552 38.000 -0.110 0.000 1.054 181 I HN -0.331 7.833 8.210 -0.076 0.000 0.407 182 A N 0.394 123.208 122.820 -0.009 0.000 2.032 182 A HA -0.275 nan 4.320 nan 0.000 0.221 182 A C 1.113 178.735 177.584 0.063 0.000 1.165 182 A CA 2.919 54.970 52.037 0.023 0.000 0.645 182 A CB -0.688 18.332 19.000 0.033 0.000 0.807 182 A HN 0.353 8.394 8.150 -0.010 0.103 0.453 183 A N -5.029 117.859 122.820 0.114 0.000 2.275 183 A HA 0.129 nan 4.320 nan 0.000 0.212 183 A C -0.266 177.493 177.584 0.292 0.000 1.201 183 A CA -0.357 51.810 52.037 0.217 0.000 0.843 183 A CB 0.617 19.806 19.000 0.316 0.000 0.873 183 A HN -0.464 7.610 8.150 0.100 0.136 0.492 184 G N -4.384 104.482 108.800 0.110 0.000 2.205 184 G HA2 -0.299 nan 3.960 nan 0.000 0.180 184 G HA3 -0.299 nan 3.960 nan 0.000 0.180 184 G C -1.742 173.014 174.900 -0.240 0.000 1.004 184 G CA -0.370 44.768 45.100 0.064 0.000 0.670 184 G HN 0.144 8.270 8.290 0.023 0.177 0.496 185 A N 0.677 123.098 122.820 -0.666 0.000 2.386 185 A HA 0.221 nan 4.320 nan 0.000 0.248 185 A C -0.669 176.588 177.584 -0.544 0.000 1.082 185 A CA 0.123 51.572 52.037 -0.981 0.000 0.789 185 A CB 0.394 18.788 19.000 -1.009 0.000 1.025 185 A HN -0.315 7.547 8.150 -0.479 0.000 0.490 186 D N -0.245 119.821 120.400 -0.557 0.000 2.347 186 D HA 0.006 nan 4.640 nan 0.000 0.213 186 D C -0.538 175.176 176.300 -0.976 0.000 0.985 186 D CA 2.161 55.820 54.000 -0.568 0.000 0.879 186 D CB 1.137 41.698 40.800 -0.398 0.000 0.919 186 D HN 0.373 8.385 8.370 -0.596 0.000 0.526 187 G N -5.403 102.693 108.800 -1.174 0.000 2.320 187 G HA2 0.173 nan 3.960 nan 0.000 0.296 187 G HA3 0.173 nan 3.960 nan 0.000 0.296 187 G C -3.113 171.477 174.900 -0.516 0.000 1.306 187 G CA 0.154 44.600 45.100 -1.090 0.000 0.836 187 G HN -0.927 6.730 8.290 -0.974 0.049 0.517 188 V N -6.655 113.209 119.914 -0.085 0.000 2.914 188 V HA 0.881 nan 4.120 nan 0.000 0.314 188 V C -2.402 173.872 176.094 0.300 0.000 1.084 188 V CA -3.578 58.780 62.300 0.097 0.000 0.963 188 V CB 3.488 35.335 31.823 0.040 0.000 1.025 188 V HN 0.226 8.393 8.190 -0.038 0.000 0.432 189 E N 1.579 121.942 120.200 0.272 0.000 2.176 189 E HA 0.620 nan 4.350 nan 0.000 0.267 189 E C -0.943 175.739 176.600 0.136 0.000 0.893 189 E CA -2.486 54.041 56.400 0.212 0.000 0.761 189 E CB 3.582 33.465 29.700 0.305 0.000 1.133 189 E HN 0.279 8.670 8.360 0.216 0.099 0.409 190 I N 6.912 127.521 120.570 0.064 0.000 2.452 190 I HA -0.032 nan 4.170 nan 0.000 0.287 190 I C -1.290 174.906 176.117 0.132 0.000 1.079 190 I CA 0.069 61.421 61.300 0.087 0.000 1.387 190 I CB 0.081 38.052 38.000 -0.049 0.000 1.404 190 I HN 0.610 8.811 8.210 -0.015 0.000 0.522 191 H N 10.095 129.237 119.070 0.119 0.000 3.004 191 H HA 0.006 nan 4.556 nan 0.000 0.267 191 H C -1.039 174.366 175.328 0.128 0.000 1.165 191 H CA -0.575 55.550 56.048 0.128 0.000 1.450 191 H CB 0.180 30.049 29.762 0.178 0.000 1.488 191 H HN -0.306 8.189 8.280 0.358 0.000 0.478 192 S N 7.007 122.884 115.700 0.295 0.000 2.661 192 S HA 0.156 nan 4.470 nan 0.000 0.245 192 S C -1.786 172.938 174.600 0.207 0.000 1.117 192 S CA -1.065 57.222 58.200 0.145 0.000 1.091 192 S CB 0.268 63.487 63.200 0.033 0.000 0.887 192 S HN -0.250 8.211 8.310 0.251 0.000 0.491 193 A N 0.238 123.268 122.820 0.350 0.000 2.443 193 A HA 0.470 nan 4.320 nan 0.000 0.278 193 A C -1.236 176.538 177.584 0.316 0.000 1.252 193 A CA -0.992 51.234 52.037 0.315 0.000 0.816 193 A CB 2.288 21.472 19.000 0.306 0.000 1.369 193 A HN -0.793 7.583 8.150 0.489 0.068 0.446 194 N N -2.958 115.917 118.700 0.291 0.000 2.725 194 N HA -0.410 nan 4.740 nan 0.000 0.249 194 N C 0.482 175.969 175.510 -0.038 0.000 1.103 194 N CA 1.141 54.377 53.050 0.310 0.000 0.707 194 N CB -1.994 36.864 38.487 0.619 0.000 1.043 194 N HN 0.735 9.255 8.380 0.233 0.000 0.553 195 G N -7.330 101.442 108.800 -0.047 0.000 2.148 195 G HA2 -0.483 nan 3.960 nan 0.000 0.254 195 G HA3 -0.483 nan 3.960 nan 0.000 0.254 195 G C -0.943 173.772 174.900 -0.307 0.000 0.981 195 G CA 0.550 45.555 45.100 -0.158 0.000 0.670 195 G HN 0.221 8.852 8.290 0.056 -0.307 0.528 196 Y N -1.748 118.555 120.300 0.004 0.000 2.436 196 Y HA 0.136 nan 4.550 nan 0.000 0.336 196 Y C 0.393 176.201 175.900 -0.153 0.000 1.318 196 Y CA -1.248 56.821 58.100 -0.051 0.000 1.493 196 Y CB 0.625 39.074 38.460 -0.017 0.000 1.547 196 Y HN -0.847 7.361 8.280 -0.064 0.034 0.549 197 L N 0.542 121.763 121.223 -0.004 0.000 1.978 197 L HA -0.365 nan 4.340 nan 0.000 0.218 197 L C 1.415 178.243 176.870 -0.070 0.000 1.075 197 L CA 3.883 58.663 54.840 -0.100 0.000 0.767 197 L CB 0.034 41.986 42.059 -0.178 0.000 0.890 197 L HN -0.257 7.998 8.230 0.043 0.000 0.434 198 L N -4.247 116.876 121.223 -0.166 0.000 2.079 198 L HA -0.507 nan 4.340 nan 0.000 0.210 198 L C 2.131 178.971 176.870 -0.050 0.000 1.081 198 L CA 3.093 57.793 54.840 -0.233 0.000 0.752 198 L CB -1.022 40.851 42.059 -0.311 0.000 0.896 198 L HN -0.021 8.125 8.230 -0.140 0.000 0.433 199 N N -1.316 117.369 118.700 -0.025 0.000 2.331 199 N HA -0.331 nan 4.740 nan 0.000 0.180 199 N C 2.019 177.479 175.510 -0.083 0.000 1.019 199 N CA 2.629 55.682 53.050 0.005 0.000 0.881 199 N CB 0.024 38.541 38.487 0.049 0.000 0.972 199 N HN -0.419 7.941 8.380 -0.020 0.008 0.435 200 Q N -1.386 118.289 119.800 -0.208 0.000 2.291 200 Q HA -0.301 nan 4.340 nan 0.000 0.205 200 Q C 2.494 178.286 176.000 -0.346 0.000 0.970 200 Q CA 3.059 58.595 55.803 -0.445 0.000 0.876 200 Q CB -0.135 28.138 28.738 -0.776 0.000 0.935 200 Q HN -0.078 7.967 8.270 -0.186 0.112 0.455 201 F N -1.155 118.680 119.950 -0.192 0.000 2.270 201 F HA -0.178 nan 4.527 nan 0.000 0.295 201 F C 1.127 176.880 175.800 -0.079 0.000 1.087 201 F CA 2.949 60.899 58.000 -0.084 0.000 1.365 201 F CB 0.245 39.282 39.000 0.061 0.000 1.056 201 F HN -0.715 7.555 8.300 0.173 0.134 0.506 202 L N -3.536 117.729 121.223 0.071 0.000 2.141 202 L HA -0.254 nan 4.340 nan 0.000 0.209 202 L C -0.239 176.595 176.870 -0.060 0.000 1.094 202 L CA 2.047 56.868 54.840 -0.032 0.000 0.763 202 L CB 0.028 42.029 42.059 -0.097 0.000 0.908 202 L HN -0.510 7.766 8.230 0.077 0.000 0.437 203 D N -1.191 119.184 120.400 -0.041 0.000 2.304 203 D HA 0.136 nan 4.640 nan 0.000 0.250 203 D C -1.787 174.503 176.300 -0.017 0.000 1.107 203 D CA -2.160 51.836 54.000 -0.008 0.000 0.885 203 D CB 2.424 43.237 40.800 0.021 0.000 1.192 203 D HN -0.905 7.428 8.370 -0.061 0.000 0.436 204 P HA -0.127 nan 4.420 nan 0.000 0.223 204 P C -0.249 177.092 177.300 0.068 0.000 1.151 204 P CA 1.649 64.759 63.100 0.017 0.000 0.787 204 P CB 0.392 32.106 31.700 0.023 0.000 0.788 205 H N -1.865 117.205 119.070 -0.000 0.000 2.415 205 H HA -0.087 nan 4.556 nan 0.000 0.297 205 H C 0.531 175.877 175.328 0.030 0.000 1.048 205 H CA 2.090 58.160 56.048 0.037 0.000 1.365 205 H CB 0.488 30.298 29.762 0.081 0.000 1.421 205 H HN -0.122 8.515 8.280 0.192 -0.242 0.533 206 S N -3.334 112.298 115.700 -0.114 0.000 2.524 206 S HA -0.100 nan 4.470 nan 0.000 0.216 206 S C -0.201 174.185 174.600 -0.356 0.000 0.987 206 S CA 0.713 58.702 58.200 -0.352 0.000 0.909 206 S CB 1.124 63.903 63.200 -0.701 0.000 0.781 206 S HN -0.592 7.831 8.310 -0.034 -0.133 0.521 207 N N 1.594 120.143 118.700 -0.251 0.000 2.564 207 N HA 0.149 nan 4.740 nan 0.000 0.248 207 N C -1.016 174.399 175.510 -0.158 0.000 0.986 207 N CA -0.696 52.191 53.050 -0.272 0.000 0.921 207 N CB 1.167 39.509 38.487 -0.243 0.000 1.136 207 N HN -0.690 7.555 8.380 -0.161 0.039 0.509 208 T N 1.699 116.162 114.554 -0.151 0.000 3.269 208 T HA 0.317 nan 4.350 nan 0.000 0.269 208 T C 0.477 175.131 174.700 -0.077 0.000 0.993 208 T CA -1.560 60.489 62.100 -0.086 0.000 0.909 208 T CB -0.561 68.270 68.868 -0.061 0.000 1.115 208 T HN 0.406 8.530 8.240 -0.193 0.000 0.543 209 R N 3.419 123.868 120.500 -0.085 0.000 2.615 209 R HA 0.155 nan 4.340 nan 0.000 0.270 209 R C 0.491 176.781 176.300 -0.016 0.000 1.081 209 R CA 0.129 56.201 56.100 -0.047 0.000 1.154 209 R CB 0.943 31.234 30.300 -0.015 0.000 1.063 209 R HN -0.193 8.293 8.270 -0.108 -0.281 0.519 210 T N -4.208 110.344 114.554 -0.004 0.000 3.054 210 T HA 0.261 nan 4.350 nan 0.000 0.255 210 T C -0.837 173.870 174.700 0.012 0.000 1.035 210 T CA -0.621 61.479 62.100 -0.001 0.000 0.941 210 T CB -0.367 68.499 68.868 -0.003 0.000 1.026 210 T HN 0.179 8.416 8.240 -0.004 0.000 0.533 211 D N 3.568 123.992 120.400 0.040 0.000 2.511 211 D HA 0.040 nan 4.640 nan 0.000 0.283 211 D C 0.618 176.940 176.300 0.038 0.000 1.198 211 D CA -1.735 52.297 54.000 0.053 0.000 1.097 211 D CB 0.858 41.719 40.800 0.102 0.000 1.160 211 D HN -0.655 7.695 8.370 0.055 0.053 0.589 212 E N -3.142 117.069 120.200 0.019 0.000 2.463 212 E HA -0.151 nan 4.350 nan 0.000 0.191 212 E C -0.612 175.847 176.600 -0.235 0.000 1.083 212 E CA 1.211 57.539 56.400 -0.120 0.000 0.872 212 E CB -1.109 28.473 29.700 -0.197 0.000 0.966 212 E HN 0.581 8.973 8.360 0.054 0.000 0.491 213 Y N -1.351 118.970 120.300 0.034 0.000 2.507 213 Y HA 0.042 nan 4.550 nan 0.000 0.254 213 Y C -0.529 175.443 175.900 0.120 0.000 1.171 213 Y CA -0.207 57.955 58.100 0.103 0.000 1.238 213 Y CB 0.929 39.494 38.460 0.174 0.000 1.148 213 Y HN -0.570 8.066 8.280 0.258 -0.201 0.525 214 G N -3.289 105.587 108.800 0.126 0.000 2.788 214 G HA2 0.317 nan 3.960 nan 0.000 0.293 214 G HA3 0.317 nan 3.960 nan 0.000 0.293 214 G C -1.332 173.565 174.900 -0.005 0.000 1.392 214 G CA -0.752 44.380 45.100 0.054 0.000 0.810 214 G HN -0.691 7.596 8.290 0.072 0.046 0.508 215 G N -2.879 105.906 108.800 -0.025 0.000 2.184 215 G HA2 -0.354 nan 3.960 nan 0.000 0.264 215 G HA3 -0.354 nan 3.960 nan 0.000 0.264 215 G C -1.469 173.398 174.900 -0.055 0.000 0.975 215 G CA 1.045 46.123 45.100 -0.036 0.000 0.642 215 G HN 0.374 8.647 8.290 -0.028 0.000 0.536 216 S N -2.874 112.779 115.700 -0.078 0.000 2.611 216 S HA 0.151 nan 4.470 nan 0.000 0.268 216 S C -0.509 173.996 174.600 -0.159 0.000 1.156 216 S CA -1.607 56.526 58.200 -0.112 0.000 0.817 216 S CB 1.499 64.626 63.200 -0.122 0.000 1.122 216 S HN -0.738 7.481 8.310 -0.072 0.047 0.466 217 I N 3.135 123.575 120.570 -0.216 0.000 2.163 217 I HA -0.508 nan 4.170 nan 0.000 0.243 217 I C 1.403 177.241 176.117 -0.466 0.000 1.085 217 I CA 3.610 64.728 61.300 -0.305 0.000 1.347 217 I CB -0.205 37.596 38.000 -0.331 0.000 1.044 217 I HN 0.596 8.691 8.210 -0.192 0.000 0.408 218 E N -1.642 118.225 120.200 -0.555 0.000 2.051 218 E HA -0.267 nan 4.350 nan 0.000 0.192 218 E C 2.216 178.672 176.600 -0.240 0.000 0.991 218 E CA 3.187 59.249 56.400 -0.564 0.000 0.799 218 E CB -0.762 28.724 29.700 -0.355 0.000 0.748 218 E HN 0.400 8.488 8.360 -0.437 0.011 0.449 219 N N -1.151 117.441 118.700 -0.180 0.000 2.216 219 N HA -0.140 nan 4.740 nan 0.000 0.183 219 N C 2.340 177.829 175.510 -0.036 0.000 1.017 219 N CA 2.155 55.132 53.050 -0.123 0.000 0.861 219 N CB 0.026 38.455 38.487 -0.096 0.000 0.986 219 N HN -0.467 7.800 8.380 -0.189 0.000 0.428 220 R N 0.484 120.966 120.500 -0.031 0.000 2.092 220 R HA -0.243 nan 4.340 nan 0.000 0.231 220 R C 1.280 177.615 176.300 0.059 0.000 1.119 220 R CA 3.162 59.286 56.100 0.041 0.000 0.970 220 R CB 0.045 30.326 30.300 -0.031 0.000 0.864 220 R HN 0.150 8.365 8.270 -0.092 0.000 0.440 221 A N -3.575 119.255 122.820 0.017 0.000 2.235 221 A HA 0.013 nan 4.320 nan 0.000 0.208 221 A C 0.590 178.229 177.584 0.092 0.000 1.172 221 A CA 1.080 53.160 52.037 0.072 0.000 0.786 221 A CB -0.402 18.726 19.000 0.213 0.000 0.804 221 A HN -0.440 7.682 8.150 -0.047 0.000 0.479 222 R N -0.711 119.835 120.500 0.078 0.000 2.092 222 R HA -0.272 nan 4.340 nan 0.000 0.231 222 R C 1.091 177.487 176.300 0.161 0.000 1.119 222 R CA 3.520 59.638 56.100 0.031 0.000 0.970 222 R CB 0.000 30.177 30.300 -0.205 0.000 0.864 222 R HN -0.400 7.735 8.270 0.071 0.178 0.440 223 F N -1.805 118.170 119.950 0.041 0.000 2.060 223 F HA -0.163 nan 4.527 nan 0.000 0.295 223 F C 1.513 177.242 175.800 -0.118 0.000 1.120 223 F CA 1.795 59.767 58.000 -0.047 0.000 1.205 223 F CB -0.622 38.158 39.000 -0.367 0.000 0.986 223 F HN -0.245 8.263 8.300 0.347 0.000 0.470 224 T N 2.916 117.427 114.554 -0.072 0.000 2.653 224 T HA -0.446 nan 4.350 nan 0.000 0.268 224 T C 2.250 176.889 174.700 -0.102 0.000 1.035 224 T CA 5.264 67.262 62.100 -0.169 0.000 1.154 224 T CB -0.427 68.366 68.868 -0.124 0.000 0.862 224 T HN 0.082 8.298 8.240 -0.039 0.000 0.441 225 L N -0.406 120.798 121.223 -0.032 0.000 2.179 225 L HA -0.340 nan 4.340 nan 0.000 0.208 225 L C 1.648 178.505 176.870 -0.021 0.000 1.096 225 L CA 3.181 57.996 54.840 -0.041 0.000 0.779 225 L CB -0.346 41.699 42.059 -0.023 0.000 0.922 225 L HN -0.185 8.051 8.230 0.010 0.000 0.443 226 E N 0.603 120.822 120.200 0.030 0.000 2.077 226 E HA -0.411 nan 4.350 nan 0.000 0.193 226 E C 2.518 179.119 176.600 0.001 0.000 0.989 226 E CA 3.840 60.266 56.400 0.042 0.000 0.800 226 E CB -0.158 29.606 29.700 0.107 0.000 0.746 226 E HN 0.046 8.451 8.360 0.074 0.000 0.452 227 V N 0.334 120.213 119.914 -0.059 0.000 2.295 227 V HA -0.363 nan 4.120 nan 0.000 0.246 227 V C 2.012 178.006 176.094 -0.167 0.000 1.049 227 V CA 4.599 66.773 62.300 -0.211 0.000 1.024 227 V CB -0.958 30.529 31.823 -0.559 0.000 0.648 227 V HN -0.246 7.928 8.190 -0.026 0.000 0.447 228 V N 0.256 120.085 119.914 -0.142 0.000 2.255 228 V HA -0.563 nan 4.120 nan 0.000 0.247 228 V C 1.708 177.771 176.094 -0.053 0.000 1.051 228 V CA 4.627 66.864 62.300 -0.104 0.000 1.018 228 V CB -0.926 30.833 31.823 -0.106 0.000 0.641 228 V HN -0.183 7.918 8.190 -0.148 0.000 0.445 229 D N -1.264 119.114 120.400 -0.037 0.000 2.178 229 D HA -0.239 nan 4.640 nan 0.000 0.201 229 D C 2.267 178.568 176.300 0.003 0.000 0.980 229 D CA 3.448 57.441 54.000 -0.011 0.000 0.842 229 D CB -0.658 40.137 40.800 -0.008 0.000 0.948 229 D HN 0.222 8.566 8.370 -0.043 0.000 0.472 230 A N -0.412 122.410 122.820 0.003 0.000 1.930 230 A HA -0.053 nan 4.320 nan 0.000 0.215 230 A C 1.853 179.452 177.584 0.025 0.000 1.176 230 A CA 3.061 55.111 52.037 0.023 0.000 0.632 230 A CB -0.348 18.675 19.000 0.039 0.000 0.819 230 A HN 0.156 8.208 8.150 -0.011 0.091 0.445 231 L N -2.273 118.956 121.223 0.011 0.000 2.179 231 L HA -0.239 nan 4.340 nan 0.000 0.208 231 L C 2.227 179.108 176.870 0.018 0.000 1.096 231 L CA 2.920 57.772 54.840 0.019 0.000 0.779 231 L CB -0.327 41.740 42.059 0.012 0.000 0.922 231 L HN -0.323 7.899 8.230 -0.014 0.000 0.443 232 V N -0.156 119.771 119.914 0.023 0.000 2.427 232 V HA -0.486 nan 4.120 nan 0.000 0.248 232 V C 2.237 178.363 176.094 0.053 0.000 1.051 232 V CA 4.540 66.873 62.300 0.055 0.000 1.048 232 V CB -0.806 31.064 31.823 0.080 0.000 0.666 232 V HN 0.439 8.635 8.190 0.011 0.000 0.456 233 E N 0.676 120.899 120.200 0.038 0.000 2.072 233 E HA -0.264 nan 4.350 nan 0.000 0.190 233 E C 1.852 178.468 176.600 0.027 0.000 0.982 233 E CA 2.473 58.894 56.400 0.035 0.000 0.803 233 E CB -0.813 28.904 29.700 0.028 0.000 0.755 233 E HN -0.281 8.097 8.360 0.031 0.000 0.453 234 A N -0.864 121.971 122.820 0.025 0.000 1.858 234 A HA -0.170 nan 4.320 nan 0.000 0.216 234 A C 1.280 178.868 177.584 0.006 0.000 1.190 234 A CA 2.589 54.638 52.037 0.021 0.000 0.617 234 A CB 0.520 19.538 19.000 0.031 0.000 0.827 234 A HN 0.192 8.359 8.150 0.028 0.000 0.443 235 I N -10.336 110.231 120.570 -0.005 0.000 4.147 235 I HA 0.236 nan 4.170 nan 0.000 0.329 235 I C -0.986 175.096 176.117 -0.059 0.000 1.424 235 I CA -0.955 60.325 61.300 -0.033 0.000 1.127 235 I CB 1.172 39.144 38.000 -0.047 0.000 1.128 235 I HN -0.321 7.890 8.210 0.002 0.000 0.417 236 G N 0.156 108.930 108.800 -0.044 0.000 2.907 236 G HA2 -0.294 nan 3.960 nan 0.000 0.686 236 G HA3 -0.294 nan 3.960 nan 0.000 0.686 236 G C 0.747 175.554 174.900 -0.155 0.000 1.115 236 G CA -0.475 44.556 45.100 -0.115 0.000 0.760 236 G HN -0.512 7.681 8.290 -0.007 0.093 0.620 237 H N 3.106 122.184 119.070 0.014 0.000 2.489 237 H HA -0.332 nan 4.556 nan 0.000 0.293 237 H C 0.844 176.207 175.328 0.058 0.000 1.066 237 H CA 2.866 58.931 56.048 0.028 0.000 1.305 237 H CB -0.368 29.414 29.762 0.032 0.000 1.386 237 H HN 0.656 8.950 8.280 0.023 0.000 0.551 238 E N -0.507 119.421 120.200 -0.453 0.000 2.427 238 E HA -0.114 nan 4.350 nan 0.000 0.196 238 E C 0.367 176.988 176.600 0.036 0.000 1.028 238 E CA 1.560 57.896 56.400 -0.107 0.000 0.864 238 E CB -1.484 28.137 29.700 -0.131 0.000 0.813 238 E HN 0.304 8.151 8.360 -0.773 0.049 0.514 239 K N -2.385 117.983 120.400 -0.053 0.000 2.397 239 K HA 0.170 nan 4.320 nan 0.000 0.202 239 K C -1.668 174.956 176.600 0.040 0.000 1.022 239 K CA -0.292 55.937 56.287 -0.096 0.000 1.141 239 K CB 0.710 33.095 32.500 -0.191 0.000 0.857 239 K HN -0.317 7.686 8.250 -0.123 0.173 0.514 240 V N -1.347 118.650 119.914 0.139 0.000 2.735 240 V HA 0.666 nan 4.120 nan 0.000 0.310 240 V C -1.622 174.441 176.094 -0.052 0.000 1.061 240 V CA -1.769 60.585 62.300 0.090 0.000 0.913 240 V CB 3.411 35.239 31.823 0.007 0.000 1.005 240 V HN -0.634 7.496 8.190 0.132 0.140 0.428 241 G N 2.501 111.122 108.800 -0.299 0.000 2.658 241 G HA2 0.951 nan 3.960 nan 0.000 0.292 241 G HA3 0.951 nan 3.960 nan 0.000 0.292 241 G C -3.617 170.917 174.900 -0.611 0.000 1.320 241 G CA -1.555 42.898 45.100 -1.077 0.000 0.933 241 G HN -0.175 8.057 8.290 -0.096 0.000 0.476 242 L N -0.708 120.168 121.223 -0.577 0.000 2.409 242 L HA 0.793 nan 4.340 nan 0.000 0.272 242 L C -2.639 174.147 176.870 -0.140 0.000 0.980 242 L CA -1.115 53.558 54.840 -0.278 0.000 0.826 242 L CB 4.100 45.983 42.059 -0.294 0.000 1.268 242 L HN -0.408 7.352 8.230 -0.783 0.000 0.407 243 R N 5.547 126.030 120.500 -0.028 0.000 2.407 243 R HA 0.901 nan 4.340 nan 0.000 0.303 243 R C -2.196 174.115 176.300 0.019 0.000 0.981 243 R CA -1.092 55.001 56.100 -0.011 0.000 0.905 243 R CB 2.522 32.764 30.300 -0.095 0.000 1.099 243 R HN 0.666 8.934 8.270 -0.004 0.000 0.459 244 L N 5.180 126.406 121.223 0.005 0.000 2.422 244 L HA 0.477 nan 4.340 nan 0.000 0.264 244 L C -2.327 174.527 176.870 -0.027 0.000 0.984 244 L CA -1.754 53.115 54.840 0.048 0.000 0.819 244 L CB 4.420 46.513 42.059 0.056 0.000 1.330 244 L HN 0.586 8.798 8.230 -0.030 0.000 0.410 245 S N 2.421 118.088 115.700 -0.054 0.000 2.406 245 S HA 0.508 nan 4.470 nan 0.000 0.224 245 S C -1.091 173.308 174.600 -0.336 0.000 1.426 245 S CA -2.985 55.156 58.200 -0.099 0.000 1.179 245 S CB -0.305 62.909 63.200 0.024 0.000 1.042 245 S HN 0.629 8.948 8.310 0.015 0.000 0.479 246 P HA -0.171 nan 4.420 nan 0.000 0.216 246 P C -0.617 176.266 177.300 -0.695 0.000 1.150 246 P CA 2.142 64.581 63.100 -1.102 0.000 0.837 246 P CB 0.169 31.412 31.700 -0.763 0.000 0.786 247 Y N -5.719 114.475 120.300 -0.176 0.000 2.636 247 Y HA 0.110 nan 4.550 nan 0.000 0.260 247 Y C -0.338 175.496 175.900 -0.111 0.000 1.177 247 Y CA -0.741 57.268 58.100 -0.151 0.000 1.209 247 Y CB -0.318 38.078 38.460 -0.106 0.000 1.166 247 Y HN -0.234 8.015 8.280 -0.011 0.025 0.531 248 G N -0.761 108.065 108.800 0.043 0.000 2.467 248 G HA2 0.044 nan 3.960 nan 0.000 0.257 248 G HA3 0.044 nan 3.960 nan 0.000 0.257 248 G C -1.293 173.671 174.900 0.106 0.000 1.227 248 G CA -0.125 45.032 45.100 0.094 0.000 0.835 248 G HN -0.619 7.588 8.290 -0.035 0.062 0.556 249 V N -5.089 114.914 119.914 0.149 0.000 3.432 249 V HA 0.418 nan 4.120 nan 0.000 0.298 249 V C 0.390 176.637 176.094 0.254 0.000 1.464 249 V CA -1.431 60.961 62.300 0.153 0.000 1.046 249 V CB -0.044 31.845 31.823 0.109 0.000 0.887 249 V HN -0.007 8.284 8.190 0.168 0.000 0.441 250 F N 4.990 125.004 119.950 0.108 0.000 2.602 250 F HA -0.164 nan 4.527 nan 0.000 0.367 250 F C -0.364 175.511 175.800 0.126 0.000 1.126 250 F CA 0.657 58.738 58.000 0.136 0.000 1.321 250 F CB 0.791 39.887 39.000 0.160 0.000 1.094 250 F HN -0.612 7.931 8.300 0.406 0.000 0.594 251 N N 4.942 123.510 118.700 -0.221 0.000 2.780 251 N HA -0.387 nan 4.740 nan 0.000 0.248 251 N C -0.850 174.754 175.510 0.157 0.000 1.102 251 N CA 0.917 53.853 53.050 -0.190 0.000 0.697 251 N CB -1.356 36.925 38.487 -0.343 0.000 1.028 251 N HN 0.566 8.841 8.380 -0.176 0.000 0.554 252 S N -6.643 109.153 115.700 0.159 0.000 3.635 252 S HA -0.448 nan 4.470 nan 0.000 0.328 252 S C -0.931 173.887 174.600 0.364 0.000 1.135 252 S CA 0.905 59.262 58.200 0.262 0.000 0.942 252 S CB -0.635 62.727 63.200 0.270 0.000 0.930 252 S HN -0.033 8.314 8.310 0.110 0.029 0.512 253 M N -1.108 118.639 119.600 0.245 0.000 2.247 253 M HA 0.005 nan 4.480 nan 0.000 0.326 253 M C 0.492 176.868 176.300 0.127 0.000 1.134 253 M CA -0.810 54.608 55.300 0.197 0.000 1.136 253 M CB 0.814 33.500 32.600 0.143 0.000 1.454 253 M HN -0.809 7.602 8.290 0.201 0.000 0.467 254 S N 0.060 115.816 115.700 0.093 0.000 2.383 254 S HA -0.100 nan 4.470 nan 0.000 0.227 254 S C 1.000 175.599 174.600 -0.002 0.000 1.026 254 S CA 2.214 60.430 58.200 0.028 0.000 0.981 254 S CB 0.597 63.820 63.200 0.039 0.000 0.818 254 S HN 0.345 9.203 8.310 0.122 -0.475 0.472 255 G N -0.831 107.965 108.800 -0.006 0.000 2.601 255 G HA2 -0.400 nan 3.960 nan 0.000 0.261 255 G HA3 -0.400 nan 3.960 nan 0.000 0.261 255 G C 0.416 175.252 174.900 -0.106 0.000 1.289 255 G CA 0.091 45.149 45.100 -0.070 0.000 0.920 255 G HN -0.670 7.634 8.290 0.024 0.000 0.571 256 G N 0.857 109.497 108.800 -0.267 0.000 2.535 256 G HA2 -0.244 nan 3.960 nan 0.000 0.218 256 G HA3 -0.244 nan 3.960 nan 0.000 0.218 256 G C -0.232 174.655 174.900 -0.021 0.000 1.122 256 G CA 0.983 45.939 45.100 -0.239 0.000 0.769 256 G HN 0.552 8.566 8.290 -0.461 0.000 0.549 257 A N -0.257 122.545 122.820 -0.030 0.000 2.167 257 A HA -0.061 nan 4.320 nan 0.000 0.214 257 A C -0.127 177.473 177.584 0.026 0.000 1.151 257 A CA 0.416 52.469 52.037 0.026 0.000 0.735 257 A CB 0.211 19.218 19.000 0.011 0.000 0.802 257 A HN -0.659 7.377 8.150 -0.075 0.068 0.467 258 E N -0.489 119.720 120.200 0.016 0.000 2.130 258 E HA 0.073 nan 4.350 nan 0.000 0.284 258 E C 0.738 177.356 176.600 0.030 0.000 1.018 258 E CA -1.028 55.385 56.400 0.022 0.000 0.817 258 E CB 0.416 30.130 29.700 0.022 0.000 1.078 258 E HN -0.524 7.790 8.360 0.003 0.048 0.396 259 T N 2.780 117.354 114.554 0.033 0.000 2.962 259 T HA -0.044 nan 4.350 nan 0.000 0.270 259 T C 1.301 176.013 174.700 0.019 0.000 1.088 259 T CA 1.906 64.028 62.100 0.037 0.000 1.127 259 T CB -0.555 68.333 68.868 0.033 0.000 0.883 259 T HN 0.413 8.671 8.240 0.030 0.000 0.493 260 G N 0.782 109.588 108.800 0.010 0.000 3.026 260 G HA2 0.047 nan 3.960 nan 0.000 0.208 260 G HA3 0.047 nan 3.960 nan 0.000 0.208 260 G C 0.056 174.952 174.900 -0.007 0.000 1.169 260 G CA 0.214 45.310 45.100 -0.005 0.000 0.788 260 G HN -0.375 8.136 8.290 0.013 -0.213 0.533 261 I N 1.264 121.834 120.570 -0.001 0.000 2.500 261 I HA -0.216 nan 4.170 nan 0.000 0.252 261 I C 0.891 177.004 176.117 -0.006 0.000 1.142 261 I CA 2.165 63.478 61.300 0.022 0.000 1.451 261 I CB 0.443 38.436 38.000 -0.012 0.000 1.093 261 I HN -0.313 7.842 8.210 0.004 0.058 0.430 262 V N -0.370 119.463 119.914 -0.135 0.000 2.407 262 V HA -0.499 nan 4.120 nan 0.000 0.248 262 V C 1.368 177.342 176.094 -0.200 0.000 1.055 262 V CA 4.307 66.397 62.300 -0.349 0.000 1.049 262 V CB -1.344 30.212 31.823 -0.445 0.000 0.662 262 V HN 0.034 8.166 8.190 -0.096 0.000 0.455 263 A N -2.153 120.615 122.820 -0.087 0.000 1.933 263 A HA -0.375 nan 4.320 nan 0.000 0.218 263 A C 1.826 179.420 177.584 0.017 0.000 1.175 263 A CA 3.076 55.096 52.037 -0.027 0.000 0.628 263 A CB -0.822 18.164 19.000 -0.023 0.000 0.814 263 A HN 0.032 8.138 8.150 -0.074 0.000 0.444 264 Q N -0.774 119.014 119.800 -0.021 0.000 2.084 264 Q HA -0.303 nan 4.340 nan 0.000 0.202 264 Q C 2.440 178.354 176.000 -0.143 0.000 0.978 264 Q CA 2.632 58.367 55.803 -0.113 0.000 0.844 264 Q CB -0.235 28.374 28.738 -0.214 0.000 0.898 264 Q HN -0.460 7.784 8.270 -0.019 0.014 0.426 265 Y N -1.554 118.796 120.300 0.082 0.000 2.397 265 Y HA -0.213 nan 4.550 nan 0.000 0.292 265 Y C 1.605 177.664 175.900 0.266 0.000 1.115 265 Y CA 2.638 60.840 58.100 0.170 0.000 1.208 265 Y CB 0.049 38.650 38.460 0.235 0.000 1.046 265 Y HN -0.650 7.752 8.280 0.220 0.010 0.552 266 A N 0.903 123.965 122.820 0.404 0.000 1.908 266 A HA -0.398 nan 4.320 nan 0.000 0.218 266 A C 1.418 179.129 177.584 0.210 0.000 1.181 266 A CA 3.273 55.521 52.037 0.352 0.000 0.627 266 A CB -1.129 17.991 19.000 0.200 0.000 0.818 266 A HN 0.293 8.607 8.150 0.273 0.000 0.445 267 Y N -1.790 118.548 120.300 0.063 0.000 2.181 267 Y HA -0.451 nan 4.550 nan 0.000 0.288 267 Y C 1.634 177.539 175.900 0.008 0.000 1.146 267 Y CA 4.154 62.263 58.100 0.016 0.000 1.164 267 Y CB -0.019 38.422 38.460 -0.032 0.000 0.982 267 Y HN -0.215 8.216 8.280 0.256 0.002 0.515 268 V N -1.245 118.633 119.914 -0.059 0.000 2.323 268 V HA -0.484 nan 4.120 nan 0.000 0.244 268 V C 1.733 177.731 176.094 -0.160 0.000 1.041 268 V CA 3.512 65.716 62.300 -0.161 0.000 1.025 268 V CB -1.002 30.786 31.823 -0.058 0.000 0.656 268 V HN -0.797 7.339 8.190 0.084 0.105 0.451 269 A N -1.480 121.315 122.820 -0.042 0.000 1.940 269 A HA -0.332 nan 4.320 nan 0.000 0.219 269 A C 2.003 179.595 177.584 0.013 0.000 1.176 269 A CA 3.519 55.542 52.037 -0.023 0.000 0.631 269 A CB -0.828 18.211 19.000 0.065 0.000 0.814 269 A HN 0.288 8.469 8.150 0.052 0.000 0.446 270 G N -2.192 106.590 108.800 -0.030 0.000 2.418 270 G HA2 -0.371 nan 3.960 nan 0.000 0.217 270 G HA3 -0.371 nan 3.960 nan 0.000 0.217 270 G C 1.555 176.387 174.900 -0.113 0.000 1.158 270 G CA 2.083 47.156 45.100 -0.044 0.000 0.771 270 G HN 0.136 8.405 8.290 -0.034 0.000 0.545 271 E N 1.898 121.938 120.200 -0.266 0.000 2.150 271 E HA -0.210 nan 4.350 nan 0.000 0.193 271 E C 2.899 179.434 176.600 -0.109 0.000 0.985 271 E CA 2.419 58.675 56.400 -0.239 0.000 0.814 271 E CB -0.466 29.007 29.700 -0.378 0.000 0.752 271 E HN -0.515 7.605 8.360 -0.400 0.000 0.466 272 L N -0.060 121.114 121.223 -0.081 0.000 2.056 272 L HA -0.262 nan 4.340 nan 0.000 0.207 272 L C 2.115 179.110 176.870 0.209 0.000 1.078 272 L CA 2.973 57.815 54.840 0.002 0.000 0.749 272 L CB -0.149 41.803 42.059 -0.179 0.000 0.901 272 L HN 0.012 8.073 8.230 -0.126 0.094 0.433 273 E N -1.196 119.150 120.200 0.243 0.000 2.274 273 E HA -0.324 nan 4.350 nan 0.000 0.194 273 E C 2.156 178.786 176.600 0.050 0.000 0.996 273 E CA 2.399 58.904 56.400 0.174 0.000 0.840 273 E CB -0.356 29.424 29.700 0.133 0.000 0.772 273 E HN -0.180 8.302 8.360 0.202 0.000 0.491 274 K N -0.118 120.292 120.400 0.015 0.000 2.032 274 K HA -0.383 nan 4.320 nan 0.000 0.209 274 K C 2.429 179.020 176.600 -0.014 0.000 1.048 274 K CA 3.502 59.781 56.287 -0.012 0.000 0.927 274 K CB -0.094 32.386 32.500 -0.033 0.000 0.712 274 K HN 0.005 8.134 8.250 0.005 0.124 0.441 275 R N -1.988 118.508 120.500 -0.007 0.000 2.120 275 R HA -0.341 nan 4.340 nan 0.000 0.234 275 R C 2.207 178.490 176.300 -0.028 0.000 1.123 275 R CA 3.005 59.094 56.100 -0.018 0.000 0.975 275 R CB -0.231 30.064 30.300 -0.008 0.000 0.866 275 R HN -0.354 7.914 8.270 -0.003 0.000 0.446 276 A N -2.357 120.467 122.820 0.007 0.000 1.972 276 A HA -0.198 nan 4.320 nan 0.000 0.219 276 A C 2.250 179.789 177.584 -0.075 0.000 1.169 276 A CA 2.780 54.794 52.037 -0.040 0.000 0.635 276 A CB -0.852 18.108 19.000 -0.067 0.000 0.810 276 A HN -0.287 7.775 8.150 0.055 0.121 0.446 277 K N -0.144 120.222 120.400 -0.055 0.000 2.007 277 K HA -0.220 nan 4.320 nan 0.000 0.206 277 K C 2.478 179.045 176.600 -0.056 0.000 1.047 277 K CA 2.411 58.666 56.287 -0.054 0.000 0.937 277 K CB 0.088 32.565 32.500 -0.038 0.000 0.718 277 K HN -0.422 7.677 8.250 -0.037 0.129 0.438 278 A N -2.789 119.999 122.820 -0.053 0.000 2.207 278 A HA -0.126 nan 4.320 nan 0.000 0.205 278 A C 0.043 177.575 177.584 -0.087 0.000 1.310 278 A CA 0.659 52.661 52.037 -0.057 0.000 0.926 278 A CB -1.896 17.075 19.000 -0.047 0.000 0.778 278 A HN -0.367 7.756 8.150 -0.045 0.000 0.497 279 G N -1.926 106.807 108.800 -0.110 0.000 2.336 279 G HA2 -0.352 nan 3.960 nan 0.000 0.233 279 G HA3 -0.352 nan 3.960 nan 0.000 0.233 279 G C 0.453 175.144 174.900 -0.348 0.000 1.053 279 G CA 0.405 45.408 45.100 -0.162 0.000 0.625 279 G HN 0.006 8.056 8.290 -0.096 0.182 0.511 280 K N 3.139 123.315 120.400 -0.373 0.000 2.751 280 K HA 0.035 nan 4.320 nan 0.000 0.252 280 K C -1.179 175.266 176.600 -0.260 0.000 1.277 280 K CA -1.770 54.158 56.287 -0.598 0.000 1.226 280 K CB -1.995 30.334 32.500 -0.285 0.000 1.658 280 K HN -0.368 7.667 8.250 -0.220 0.083 0.303 281 R N 1.505 121.901 120.500 -0.172 0.000 2.267 281 R HA -0.110 nan 4.340 nan 0.000 0.319 281 R C -0.497 175.976 176.300 0.287 0.000 1.067 281 R CA -0.210 55.949 56.100 0.099 0.000 0.936 281 R CB 0.323 30.633 30.300 0.016 0.000 1.006 281 R HN -0.562 7.477 8.270 -0.286 0.060 0.452 282 L N 5.048 126.473 121.223 0.337 0.000 2.492 282 L HA -0.096 nan 4.340 nan 0.000 0.280 282 L C 0.308 177.346 176.870 0.279 0.000 1.240 282 L CA 0.607 55.584 54.840 0.228 0.000 0.831 282 L CB 0.217 42.268 42.059 -0.014 0.000 1.100 282 L HN 0.135 8.594 8.230 0.382 0.000 0.505 283 A N 0.821 123.737 122.820 0.159 0.000 1.933 283 A HA -0.093 nan 4.320 nan 0.000 0.218 283 A C -1.112 176.642 177.584 0.283 0.000 1.175 283 A CA 2.237 54.410 52.037 0.228 0.000 0.628 283 A CB 1.022 20.225 19.000 0.339 0.000 0.814 283 A HN 0.423 8.628 8.150 0.091 0.000 0.444 284 F N -10.422 109.554 119.950 0.043 0.000 2.770 284 F HA 0.224 nan 4.527 nan 0.000 0.313 284 F C -2.491 173.221 175.800 -0.147 0.000 1.154 284 F CA -1.775 56.227 58.000 0.004 0.000 0.923 284 F CB 1.176 40.061 39.000 -0.190 0.000 1.301 284 F HN -0.910 7.185 8.300 -0.342 0.000 0.449 285 V N -0.568 119.311 119.914 -0.059 0.000 2.513 285 V HA 0.552 nan 4.120 nan 0.000 0.299 285 V C -1.909 174.234 176.094 0.081 0.000 1.035 285 V CA -1.394 60.729 62.300 -0.295 0.000 0.889 285 V CB 2.457 33.877 31.823 -0.673 0.000 0.988 285 V HN 0.094 8.384 8.190 0.166 0.000 0.440 286 H N 7.979 127.062 119.070 0.022 0.000 2.511 286 H HA 0.780 nan 4.556 nan 0.000 0.328 286 H C -2.214 173.109 175.328 -0.008 0.000 1.044 286 H CA -2.769 53.327 56.048 0.080 0.000 1.212 286 H CB 1.607 31.478 29.762 0.182 0.000 1.428 286 H HN 0.315 8.640 8.280 0.076 0.000 0.483 287 L N 6.145 127.502 121.223 0.224 0.000 2.322 287 L HA 0.533 nan 4.340 nan 0.000 0.281 287 L C -1.385 175.526 176.870 0.067 0.000 1.014 287 L CA -1.230 53.650 54.840 0.068 0.000 0.815 287 L CB 2.469 44.545 42.059 0.027 0.000 1.247 287 L HN 0.876 9.265 8.230 0.266 0.000 0.421 288 V N 3.710 123.617 119.914 -0.012 0.000 2.530 288 V HA 0.022 nan 4.120 nan 0.000 0.282 288 V C -0.172 175.947 176.094 0.043 0.000 1.048 288 V CA 0.061 62.359 62.300 -0.003 0.000 0.997 288 V CB -0.437 31.372 31.823 -0.023 0.000 0.987 288 V HN 0.288 8.456 8.190 -0.037 0.000 0.477 289 E N 6.379 126.598 120.200 0.031 0.000 2.374 289 E HA 0.247 nan 4.350 nan 0.000 0.260 289 E C 0.178 176.805 176.600 0.046 0.000 1.101 289 E CA -2.306 54.119 56.400 0.042 0.000 0.907 289 E CB -0.094 29.573 29.700 -0.055 0.000 1.014 289 E HN 0.126 8.481 8.360 -0.007 0.000 0.427 290 P HA -0.037 nan 4.420 nan 0.000 0.229 290 P C 0.251 177.562 177.300 0.020 0.000 1.160 290 P CA 1.937 65.090 63.100 0.089 0.000 0.777 290 P CB 0.068 31.785 31.700 0.030 0.000 0.814 291 R N -3.841 116.623 120.500 -0.060 0.000 2.328 291 R HA -0.064 nan 4.340 nan 0.000 0.207 291 R C -1.228 175.018 176.300 -0.091 0.000 1.056 291 R CA 0.973 57.010 56.100 -0.105 0.000 1.016 291 R CB -0.722 29.456 30.300 -0.203 0.000 0.872 291 R HN 0.114 8.301 8.270 -0.076 0.037 0.471 292 V N -1.142 118.729 119.914 -0.072 0.000 2.488 292 V HA 0.191 nan 4.120 nan 0.000 0.293 292 V C -0.718 175.363 176.094 -0.022 0.000 1.027 292 V CA -0.445 61.817 62.300 -0.063 0.000 0.862 292 V CB 1.140 32.895 31.823 -0.113 0.000 1.008 292 V HN -0.685 7.420 8.190 -0.061 0.049 0.428 293 T N 0.148 114.711 114.554 0.016 0.000 3.037 293 T HA 0.114 nan 4.350 nan 0.000 0.251 293 T C -1.010 173.732 174.700 0.070 0.000 1.079 293 T CA 0.585 62.721 62.100 0.060 0.000 1.067 293 T CB 0.969 69.892 68.868 0.092 0.000 0.948 293 T HN -0.122 8.127 8.240 0.015 0.000 0.496 294 N N -0.399 118.300 118.700 -0.001 0.000 2.478 294 N HA 0.463 nan 4.740 nan 0.000 0.291 294 N C -1.767 173.595 175.510 -0.247 0.000 1.090 294 N CA -2.469 50.533 53.050 -0.082 0.000 0.911 294 N CB 2.507 41.052 38.487 0.096 0.000 1.546 294 N HN -0.655 7.716 8.380 -0.016 0.000 0.500 295 P HA 0.128 nan 4.420 nan 0.000 0.233 295 P C -0.330 176.427 177.300 -0.906 0.000 1.167 295 P CA 1.053 63.761 63.100 -0.653 0.000 0.770 295 P CB 0.146 31.406 31.700 -0.734 0.000 0.837 296 F N -3.410 116.433 119.950 -0.179 0.000 2.769 296 F HA -0.064 nan 4.527 nan 0.000 0.304 296 F C -0.223 175.588 175.800 0.018 0.000 1.158 296 F CA 0.972 58.954 58.000 -0.031 0.000 1.398 296 F CB -0.316 38.700 39.000 0.026 0.000 1.094 296 F HN -0.416 7.851 8.300 -0.441 -0.232 0.553 297 L N 0.072 121.293 121.223 -0.003 0.000 2.309 297 L HA 0.201 nan 4.340 nan 0.000 0.282 297 L C 0.249 177.138 176.870 0.031 0.000 1.036 297 L CA -1.264 53.603 54.840 0.046 0.000 0.806 297 L CB 1.683 43.769 42.059 0.044 0.000 1.220 297 L HN -0.616 7.479 8.230 -0.107 0.071 0.429 298 T N 5.180 119.780 114.554 0.076 0.000 2.933 298 T HA -0.212 nan 4.350 nan 0.000 0.306 298 T C 0.275 175.030 174.700 0.091 0.000 1.045 298 T CA 1.370 63.535 62.100 0.108 0.000 1.143 298 T CB -0.138 68.789 68.868 0.097 0.000 1.003 298 T HN 0.600 8.890 8.240 0.083 0.000 0.540 299 E N 6.321 126.598 120.200 0.129 0.000 3.197 299 E HA -0.555 nan 4.350 nan 0.000 0.251 299 E C 0.805 177.459 176.600 0.089 0.000 0.912 299 E CA 2.391 58.861 56.400 0.116 0.000 0.960 299 E CB -0.605 29.198 29.700 0.172 0.000 0.897 299 E HN 0.695 9.169 8.360 0.190 0.000 0.550 300 G N 4.140 112.972 108.800 0.053 0.000 2.232 300 G HA2 -0.437 nan 3.960 nan 0.000 0.226 300 G HA3 -0.437 nan 3.960 nan 0.000 0.226 300 G C -0.730 174.188 174.900 0.030 0.000 0.996 300 G CA -0.345 44.779 45.100 0.041 0.000 0.626 300 G HN 0.463 8.770 8.290 0.029 0.000 0.509 301 E N 3.054 123.276 120.200 0.037 0.000 2.200 301 E HA 0.056 nan 4.350 nan 0.000 0.283 301 E C -0.045 176.575 176.600 0.034 0.000 1.015 301 E CA -0.812 55.611 56.400 0.039 0.000 0.819 301 E CB 0.341 30.071 29.700 0.049 0.000 1.081 301 E HN 0.078 8.274 8.360 0.044 0.190 0.397 302 G N 4.683 113.509 108.800 0.043 0.000 2.248 302 G HA2 -0.384 nan 3.960 nan 0.000 0.263 302 G HA3 -0.384 nan 3.960 nan 0.000 0.263 302 G C -0.430 174.503 174.900 0.055 0.000 1.082 302 G CA -0.203 44.932 45.100 0.059 0.000 0.863 302 G HN 0.558 8.873 8.290 0.042 0.000 0.495 303 E N 0.545 120.762 120.200 0.030 0.000 2.338 303 E HA -0.013 nan 4.350 nan 0.000 0.272 303 E C -1.089 175.540 176.600 0.048 0.000 1.029 303 E CA -0.262 56.140 56.400 0.003 0.000 0.872 303 E CB 0.862 30.539 29.700 -0.037 0.000 1.015 303 E HN 0.010 8.385 8.360 0.025 0.000 0.417 304 Y N 6.633 126.886 120.300 -0.079 0.000 2.575 304 Y HA 0.075 nan 4.550 nan 0.000 0.326 304 Y C -1.462 174.347 175.900 -0.151 0.000 0.979 304 Y CA -1.204 56.840 58.100 -0.093 0.000 1.286 304 Y CB 0.772 39.173 38.460 -0.097 0.000 1.093 304 Y HN 0.166 8.384 8.280 0.087 0.115 0.501 305 E N 8.045 127.908 120.200 -0.562 0.000 2.542 305 E HA 0.089 nan 4.350 nan 0.000 0.224 305 E C -0.309 175.885 176.600 -0.676 0.000 1.110 305 E CA -1.709 54.383 56.400 -0.515 0.000 1.350 305 E CB -1.356 28.190 29.700 -0.256 0.000 1.302 305 E HN 0.378 8.491 8.360 -0.411 0.000 0.435 306 G N -0.913 107.087 108.800 -1.333 0.000 3.393 306 G HA2 0.105 nan 3.960 nan 0.000 0.255 306 G HA3 0.105 nan 3.960 nan 0.000 0.255 306 G C -1.325 173.358 174.900 -0.362 0.000 1.097 306 G CA -0.726 43.932 45.100 -0.736 0.000 0.780 306 G HN -0.113 6.516 8.290 -2.658 0.067 0.540 307 G N -0.974 107.553 108.800 -0.454 0.000 2.667 307 G HA2 0.200 nan 3.960 nan 0.000 0.294 307 G HA3 0.200 nan 3.960 nan 0.000 0.294 307 G C -2.657 172.011 174.900 -0.387 0.000 1.467 307 G CA 0.235 45.190 45.100 -0.243 0.000 0.852 307 G HN -0.886 6.904 8.290 -0.684 0.090 0.521 308 S N -0.807 114.868 115.700 -0.041 0.000 2.570 308 S HA 0.406 nan 4.470 nan 0.000 0.286 308 S C -0.198 174.713 174.600 0.518 0.000 1.099 308 S CA -2.707 55.593 58.200 0.165 0.000 0.913 308 S CB 1.221 64.513 63.200 0.154 0.000 1.085 308 S HN -0.164 8.265 8.310 0.197 0.000 0.480 309 N N 5.194 124.113 118.700 0.364 0.000 2.398 309 N HA 0.080 nan 4.740 nan 0.000 0.188 309 N C 1.077 176.655 175.510 0.114 0.000 1.122 309 N CA 1.023 54.211 53.050 0.230 0.000 0.866 309 N CB -0.396 38.187 38.487 0.159 0.000 0.970 309 N HN 0.662 9.188 8.380 0.244 0.000 0.462 310 D N 0.639 121.181 120.400 0.236 0.000 2.312 310 D HA -0.111 nan 4.640 nan 0.000 0.211 310 D C 1.887 178.351 176.300 0.272 0.000 0.964 310 D CA 2.540 56.670 54.000 0.217 0.000 0.877 310 D CB -0.576 40.292 40.800 0.113 0.000 0.924 310 D HN 0.031 8.489 8.370 0.266 0.072 0.515 311 F N -1.274 118.813 119.950 0.229 0.000 2.250 311 F HA -0.190 nan 4.527 nan 0.000 0.301 311 F C 1.680 177.612 175.800 0.221 0.000 1.077 311 F CA 1.817 59.938 58.000 0.200 0.000 1.348 311 F CB -1.261 37.844 39.000 0.174 0.000 1.040 311 F HN -0.718 7.967 8.300 0.668 0.017 0.509 312 V N 0.575 120.267 119.914 -0.369 0.000 2.626 312 V HA -0.417 nan 4.120 nan 0.000 0.252 312 V C 1.228 177.348 176.094 0.043 0.000 1.067 312 V CA 3.801 65.936 62.300 -0.276 0.000 1.081 312 V CB -1.801 29.756 31.823 -0.443 0.000 0.686 312 V HN 0.030 7.822 8.190 -0.599 0.039 0.468 313 Y N -2.072 118.237 120.300 0.015 0.000 2.373 313 Y HA -0.328 nan 4.550 nan 0.000 0.293 313 Y C 2.032 177.970 175.900 0.065 0.000 1.129 313 Y CA 3.619 61.752 58.100 0.057 0.000 1.226 313 Y CB -0.881 37.600 38.460 0.034 0.000 1.000 313 Y HN -0.199 8.218 8.280 0.448 0.132 0.549 314 S N -0.840 115.005 115.700 0.243 0.000 2.447 314 S HA -0.220 nan 4.470 nan 0.000 0.233 314 S C 0.767 175.454 174.600 0.145 0.000 1.006 314 S CA 3.275 61.580 58.200 0.174 0.000 0.957 314 S CB -0.282 63.027 63.200 0.182 0.000 0.773 314 S HN -0.429 7.916 8.310 0.271 0.128 0.507 315 I N -1.727 118.942 120.570 0.164 0.000 3.345 315 I HA -0.001 nan 4.170 nan 0.000 0.258 315 I C -0.630 175.583 176.117 0.160 0.000 1.134 315 I CA 0.907 62.300 61.300 0.154 0.000 1.457 315 I CB 1.355 39.470 38.000 0.191 0.000 1.425 315 I HN -0.535 7.600 8.210 0.181 0.183 0.461 316 W N 0.611 121.888 121.300 -0.039 0.000 2.417 316 W HA 0.018 nan 4.660 nan 0.000 0.317 316 W C -0.706 175.767 176.519 -0.077 0.000 1.121 316 W CA -0.674 56.624 57.345 -0.078 0.000 1.208 316 W CB 2.786 32.168 29.460 -0.131 0.000 1.253 316 W HN -0.034 8.292 8.180 0.243 0.000 0.533 317 K N 5.329 125.321 120.400 -0.681 0.000 2.455 317 K HA 0.204 nan 4.320 nan 0.000 0.206 317 K C -0.718 175.395 176.600 -0.813 0.000 1.027 317 K CA -1.112 54.834 56.287 -0.567 0.000 1.113 317 K CB 0.470 32.756 32.500 -0.357 0.000 0.850 317 K HN 0.280 8.267 8.250 -0.919 -0.288 0.503 318 G N 0.321 108.212 108.800 -1.514 0.000 2.938 318 G HA2 0.526 nan 3.960 nan 0.000 0.258 318 G HA3 0.526 nan 3.960 nan 0.000 0.258 318 G C -2.871 171.920 174.900 -0.183 0.000 1.356 318 G CA -2.660 41.930 45.100 -0.849 0.000 1.052 318 G HN -0.399 6.356 8.290 -2.474 0.051 0.550 319 P HA 0.135 nan 4.420 nan 0.000 0.271 319 P C -1.592 175.840 177.300 0.219 0.000 1.216 319 P CA 0.102 63.266 63.100 0.105 0.000 0.776 319 P CB 0.284 32.031 31.700 0.077 0.000 0.881 320 V N 2.858 122.810 119.914 0.063 0.000 2.444 320 V HA 0.558 nan 4.120 nan 0.000 0.294 320 V C -0.857 175.211 176.094 -0.043 0.000 1.022 320 V CA -0.934 61.361 62.300 -0.007 0.000 0.850 320 V CB 2.153 33.828 31.823 -0.247 0.000 0.992 320 V HN 0.618 8.819 8.190 0.018 0.000 0.426 321 I N 8.183 128.705 120.570 -0.080 0.000 2.353 321 I HA 0.531 nan 4.170 nan 0.000 0.293 321 I C -1.297 174.811 176.117 -0.014 0.000 0.992 321 I CA -0.383 60.791 61.300 -0.209 0.000 1.268 321 I CB 1.225 38.868 38.000 -0.595 0.000 1.387 321 I HN 0.889 9.096 8.210 -0.004 0.000 0.478 322 R N 5.660 126.176 120.500 0.026 0.000 2.514 322 R HA 0.905 nan 4.340 nan 0.000 0.301 322 R C -2.018 174.461 176.300 0.298 0.000 0.962 322 R CA -2.640 53.578 56.100 0.197 0.000 0.882 322 R CB 2.020 32.461 30.300 0.235 0.000 1.143 322 R HN 0.765 8.996 8.270 -0.066 0.000 0.452 323 A N 0.576 123.590 122.820 0.324 0.000 2.475 323 A HA 0.828 nan 4.320 nan 0.000 0.301 323 A C -2.278 175.312 177.584 0.011 0.000 1.059 323 A CA -1.328 50.850 52.037 0.235 0.000 0.710 323 A CB 3.469 22.599 19.000 0.217 0.000 1.288 323 A HN 0.233 8.538 8.150 0.259 0.000 0.408 324 G N 1.724 110.422 108.800 -0.171 0.000 2.486 324 G HA2 -0.175 nan 3.960 nan 0.000 0.220 324 G HA3 -0.175 nan 3.960 nan 0.000 0.220 324 G C -1.460 173.102 174.900 -0.564 0.000 1.313 324 G CA 0.084 44.985 45.100 -0.332 0.000 1.187 324 G HN 0.017 8.261 8.290 -0.077 0.000 0.599 325 N N 1.386 119.932 118.700 -0.258 0.000 2.727 325 N HA -0.351 nan 4.740 nan 0.000 0.249 325 N C -0.238 175.210 175.510 -0.104 0.000 1.048 325 N CA 1.299 54.275 53.050 -0.123 0.000 0.714 325 N CB -0.461 37.956 38.487 -0.116 0.000 0.959 325 N HN 0.313 8.619 8.380 -0.124 0.000 0.544 326 F N -1.807 118.216 119.950 0.121 0.000 2.530 326 F HA -0.133 nan 4.527 nan 0.000 0.292 326 F C 1.369 177.319 175.800 0.251 0.000 1.109 326 F CA 2.016 60.089 58.000 0.122 0.000 1.450 326 F CB -0.352 38.577 39.000 -0.119 0.000 1.114 326 F HN 0.281 8.548 8.300 -0.014 0.025 0.560 327 A N 0.217 123.282 122.820 0.408 0.000 1.968 327 A HA -0.092 nan 4.320 nan 0.000 0.217 327 A C 0.727 178.096 177.584 -0.358 0.000 1.169 327 A CA 2.073 54.162 52.037 0.086 0.000 0.638 327 A CB -0.611 18.264 19.000 -0.209 0.000 0.812 327 A HN 0.007 8.381 8.150 0.374 0.000 0.446 328 L N -5.256 115.716 121.223 -0.420 0.000 2.611 328 L HA 0.058 nan 4.340 nan 0.000 0.229 328 L C -0.252 176.239 176.870 -0.633 0.000 1.137 328 L CA -0.351 54.017 54.840 -0.787 0.000 0.901 328 L CB -0.404 41.230 42.059 -0.708 0.000 1.098 328 L HN -0.316 7.800 8.230 -0.190 0.000 0.456 329 H N -1.098 118.024 119.070 0.087 0.000 2.348 329 H HA 0.447 nan 4.556 nan 0.000 0.232 329 H C -1.955 173.492 175.328 0.198 0.000 1.419 329 H CA -2.430 53.716 56.048 0.165 0.000 1.416 329 H CB 0.158 30.012 29.762 0.153 0.000 1.510 329 H HN -0.530 7.618 8.280 0.101 0.193 0.507 330 P HA -0.140 nan 4.420 nan 0.000 0.229 330 P C 0.638 178.028 177.300 0.150 0.000 1.160 330 P CA 1.861 65.077 63.100 0.194 0.000 0.777 330 P CB 0.299 32.097 31.700 0.163 0.000 0.814 331 E N -2.158 118.135 120.200 0.155 0.000 2.152 331 E HA -0.180 nan 4.350 nan 0.000 0.192 331 E C 1.574 178.242 176.600 0.113 0.000 0.983 331 E CA 2.496 58.962 56.400 0.110 0.000 0.818 331 E CB -2.017 27.744 29.700 0.100 0.000 0.758 331 E HN 0.516 8.964 8.360 0.171 0.014 0.467 332 V N 1.157 121.177 119.914 0.176 0.000 2.379 332 V HA -0.243 nan 4.120 nan 0.000 0.245 332 V C 2.049 178.194 176.094 0.085 0.000 1.044 332 V CA 3.821 66.215 62.300 0.157 0.000 1.036 332 V CB -0.575 31.394 31.823 0.244 0.000 0.664 332 V HN -0.441 7.770 8.190 0.251 0.130 0.453 333 V N 0.451 120.406 119.914 0.068 0.000 2.392 333 V HA -0.519 nan 4.120 nan 0.000 0.249 333 V C 1.603 177.661 176.094 -0.059 0.000 1.059 333 V CA 4.284 66.528 62.300 -0.094 0.000 1.051 333 V CB -1.191 30.622 31.823 -0.018 0.000 0.658 333 V HN -0.327 7.969 8.190 0.178 0.000 0.455 334 R N -1.410 119.093 120.500 0.006 0.000 2.105 334 R HA -0.392 nan 4.340 nan 0.000 0.239 334 R C 1.976 178.266 176.300 -0.016 0.000 1.135 334 R CA 3.974 60.077 56.100 0.005 0.000 0.967 334 R CB -0.225 30.091 30.300 0.026 0.000 0.861 334 R HN -0.065 8.230 8.270 0.042 0.000 0.442 335 E N -2.432 117.759 120.200 -0.015 0.000 2.072 335 E HA -0.203 nan 4.350 nan 0.000 0.190 335 E C 2.984 179.550 176.600 -0.057 0.000 0.982 335 E CA 2.542 58.926 56.400 -0.027 0.000 0.803 335 E CB -0.862 28.830 29.700 -0.013 0.000 0.755 335 E HN -0.537 7.815 8.360 0.002 0.010 0.453 336 E N -0.657 119.493 120.200 -0.083 0.000 2.106 336 E HA -0.146 nan 4.350 nan 0.000 0.192 336 E C 2.834 179.358 176.600 -0.126 0.000 0.984 336 E CA 2.562 58.885 56.400 -0.129 0.000 0.806 336 E CB 0.098 29.665 29.700 -0.221 0.000 0.750 336 E HN -0.179 8.069 8.360 -0.074 0.067 0.458 337 V N -7.563 112.281 119.914 -0.117 0.000 3.510 337 V HA 0.040 nan 4.120 nan 0.000 0.270 337 V C 0.492 176.551 176.094 -0.058 0.000 1.201 337 V CA 0.073 62.319 62.300 -0.091 0.000 1.166 337 V CB -1.619 30.150 31.823 -0.090 0.000 0.825 337 V HN 0.176 8.297 8.190 -0.115 0.000 0.484 338 K N -1.669 118.699 120.400 -0.053 0.000 2.281 338 K HA -0.294 nan 4.320 nan 0.000 0.203 338 K C 0.189 176.763 176.600 -0.043 0.000 1.046 338 K CA 1.838 58.101 56.287 -0.041 0.000 0.938 338 K CB -0.330 32.146 32.500 -0.040 0.000 0.737 338 K HN -0.506 7.551 8.250 -0.059 0.157 0.458 339 D N -2.219 118.147 120.400 -0.058 0.000 2.382 339 D HA -0.054 nan 4.640 nan 0.000 0.245 339 D C 0.816 177.106 176.300 -0.017 0.000 1.120 339 D CA 0.070 54.044 54.000 -0.044 0.000 0.890 339 D CB 1.558 42.320 40.800 -0.064 0.000 1.201 339 D HN -0.793 7.502 8.370 -0.073 0.031 0.433 340 K N 3.140 123.538 120.400 -0.004 0.000 2.426 340 K HA -0.059 nan 4.320 nan 0.000 0.193 340 K C 0.216 176.813 176.600 -0.005 0.000 1.028 340 K CA 1.167 57.448 56.287 -0.009 0.000 1.047 340 K CB -0.092 32.401 32.500 -0.013 0.000 0.821 340 K HN 0.413 8.663 8.250 0.000 0.000 0.513 341 R N -3.054 117.461 120.500 0.026 0.000 2.659 341 R HA 0.288 nan 4.340 nan 0.000 0.418 341 R C -1.334 174.990 176.300 0.041 0.000 1.076 341 R CA -0.988 55.122 56.100 0.017 0.000 1.093 341 R CB 0.163 30.467 30.300 0.007 0.000 1.400 341 R HN -0.248 8.333 8.270 0.060 -0.275 0.583 342 T N 3.876 118.455 114.554 0.041 0.000 2.743 342 T HA 0.535 nan 4.350 nan 0.000 0.292 342 T C -1.085 173.567 174.700 -0.081 0.000 0.972 342 T CA 0.930 63.047 62.100 0.028 0.000 0.967 342 T CB 0.508 69.407 68.868 0.051 0.000 0.926 342 T HN -0.515 7.734 8.240 0.015 0.000 0.459 343 L N 6.879 128.025 121.223 -0.129 0.000 2.334 343 L HA 0.794 nan 4.340 nan 0.000 0.272 343 L C -1.424 175.310 176.870 -0.227 0.000 1.020 343 L CA -1.103 53.620 54.840 -0.194 0.000 0.812 343 L CB 3.001 44.907 42.059 -0.255 0.000 1.264 343 L HN 0.816 8.980 8.230 -0.111 0.000 0.439 344 I N 0.990 121.405 120.570 -0.258 0.000 2.378 344 I HA 0.525 nan 4.170 nan 0.000 0.291 344 I C -0.676 175.255 176.117 -0.310 0.000 0.992 344 I CA -2.765 58.314 61.300 -0.369 0.000 1.154 344 I CB 1.130 38.795 38.000 -0.558 0.000 1.315 344 I HN 0.698 8.782 8.210 -0.210 0.000 0.448 345 G N 5.923 114.612 108.800 -0.185 0.000 2.332 345 G HA2 0.421 nan 3.960 nan 0.000 0.310 345 G HA3 0.421 nan 3.960 nan 0.000 0.310 345 G C -2.394 172.471 174.900 -0.060 0.000 1.123 345 G CA -1.190 43.886 45.100 -0.040 0.000 0.873 345 G HN 0.716 8.861 8.290 -0.082 0.096 0.460 346 Y N 4.768 125.220 120.300 0.253 0.000 2.345 346 Y HA 0.141 nan 4.550 nan 0.000 0.331 346 Y C -0.753 175.305 175.900 0.262 0.000 0.959 346 Y CA -0.864 57.389 58.100 0.256 0.000 1.204 346 Y CB 1.368 39.952 38.460 0.208 0.000 1.135 346 Y HN -0.382 8.140 8.280 0.403 0.000 0.477 347 G N 2.113 111.076 108.800 0.272 0.000 2.687 347 G HA2 0.183 nan 3.960 nan 0.000 0.222 347 G HA3 0.183 nan 3.960 nan 0.000 0.222 347 G C 0.417 175.314 174.900 -0.004 0.000 1.445 347 G CA 0.004 45.174 45.100 0.117 0.000 0.836 347 G HN 0.338 8.769 8.290 0.235 0.000 0.598 348 R N 1.873 122.266 120.500 -0.179 0.000 2.139 348 R HA -0.352 nan 4.340 nan 0.000 0.243 348 R C 2.061 178.101 176.300 -0.432 0.000 1.145 348 R CA 2.774 58.585 56.100 -0.482 0.000 0.976 348 R CB -0.179 29.666 30.300 -0.758 0.000 0.866 348 R HN 0.370 8.551 8.270 -0.148 0.000 0.449 349 F N -3.806 116.166 119.950 0.037 0.000 2.780 349 F HA -0.039 nan 4.527 nan 0.000 0.299 349 F C 0.946 176.715 175.800 -0.051 0.000 1.146 349 F CA 1.656 59.662 58.000 0.011 0.000 1.428 349 F CB -0.131 38.840 39.000 -0.049 0.000 1.115 349 F HN -0.531 7.903 8.300 0.249 0.016 0.583 350 F N 0.806 120.778 119.950 0.038 0.000 2.569 350 F HA -0.182 nan 4.527 nan 0.000 0.295 350 F C 1.216 176.963 175.800 -0.088 0.000 1.115 350 F CA 2.110 60.107 58.000 -0.004 0.000 1.450 350 F CB 0.274 39.297 39.000 0.039 0.000 1.107 350 F HN 0.102 8.416 8.300 0.268 0.146 0.563 351 I N -0.032 120.578 120.570 0.067 0.000 2.099 351 I HA -0.681 nan 4.170 nan 0.000 0.239 351 I C 1.502 177.395 176.117 -0.374 0.000 1.066 351 I CA 4.781 66.062 61.300 -0.030 0.000 1.324 351 I CB -0.147 37.788 38.000 -0.110 0.000 1.037 351 I HN -0.740 7.489 8.210 0.033 0.000 0.401 352 S N -2.753 112.593 115.700 -0.590 0.000 2.558 352 S HA -0.128 nan 4.470 nan 0.000 0.217 352 S C 0.405 174.799 174.600 -0.343 0.000 0.975 352 S CA 1.507 59.036 58.200 -1.119 0.000 0.912 352 S CB 0.574 63.434 63.200 -0.567 0.000 0.776 352 S HN -0.461 7.631 8.310 -0.362 0.000 0.526 353 N N 1.373 120.023 118.700 -0.084 0.000 2.609 353 N HA 0.389 nan 4.740 nan 0.000 0.268 353 N C -1.802 173.740 175.510 0.053 0.000 1.106 353 N CA -1.987 51.082 53.050 0.031 0.000 0.823 353 N CB 1.588 40.076 38.487 0.001 0.000 1.263 353 N HN -0.753 7.482 8.380 -0.070 0.103 0.533 354 P HA -0.170 nan 4.420 nan 0.000 0.220 354 P C -1.389 176.012 177.300 0.169 0.000 1.148 354 P CA 1.899 65.090 63.100 0.152 0.000 0.803 354 P CB 0.202 31.967 31.700 0.108 0.000 0.782 355 D N -4.390 116.063 120.400 0.089 0.000 2.895 355 D HA 0.021 nan 4.640 nan 0.000 0.258 355 D C 0.680 176.943 176.300 -0.062 0.000 1.311 355 D CA -2.104 51.927 54.000 0.053 0.000 0.843 355 D CB -0.850 39.986 40.800 0.060 0.000 1.055 355 D HN -0.213 8.174 8.370 0.083 0.033 0.486 356 L N 1.364 122.447 121.223 -0.233 0.000 2.042 356 L HA -0.351 nan 4.340 nan 0.000 0.210 356 L C 0.810 177.480 176.870 -0.334 0.000 1.076 356 L CA 3.393 57.951 54.840 -0.470 0.000 0.749 356 L CB -0.140 41.220 42.059 -1.164 0.000 0.893 356 L HN -0.498 7.538 8.230 -0.217 0.064 0.432 357 V N -1.483 118.320 119.914 -0.186 0.000 2.343 357 V HA -0.388 nan 4.120 nan 0.000 0.247 357 V C 1.600 177.676 176.094 -0.030 0.000 1.051 357 V CA 4.838 67.088 62.300 -0.083 0.000 1.036 357 V CB -1.347 30.405 31.823 -0.118 0.000 0.654 357 V HN 0.216 8.332 8.190 -0.087 0.022 0.451 358 D N -1.597 118.761 120.400 -0.069 0.000 2.178 358 D HA -0.168 nan 4.640 nan 0.000 0.202 358 D C 2.700 178.905 176.300 -0.159 0.000 0.974 358 D CA 3.590 57.523 54.000 -0.111 0.000 0.841 358 D CB -1.111 39.637 40.800 -0.087 0.000 0.953 358 D HN 0.487 8.826 8.370 -0.052 0.000 0.478 359 R N -0.392 120.007 120.500 -0.168 0.000 2.115 359 R HA -0.188 nan 4.340 nan 0.000 0.230 359 R C 2.527 178.713 176.300 -0.191 0.000 1.111 359 R CA 2.661 58.628 56.100 -0.222 0.000 0.976 359 R CB -0.257 29.913 30.300 -0.216 0.000 0.870 359 R HN -0.885 7.184 8.270 -0.152 0.110 0.445 360 L N -0.032 121.105 121.223 -0.144 0.000 2.044 360 L HA -0.252 nan 4.340 nan 0.000 0.205 360 L C 1.589 178.451 176.870 -0.013 0.000 1.075 360 L CA 2.697 57.499 54.840 -0.063 0.000 0.747 360 L CB -0.892 41.141 42.059 -0.044 0.000 0.903 360 L HN 0.258 8.377 8.230 -0.153 0.018 0.435 361 E N -0.493 119.648 120.200 -0.098 0.000 2.058 361 E HA -0.413 nan 4.350 nan 0.000 0.194 361 E C 2.506 178.910 176.600 -0.328 0.000 0.997 361 E CA 3.571 59.675 56.400 -0.493 0.000 0.801 361 E CB -0.011 29.188 29.700 -0.835 0.000 0.746 361 E HN -0.278 8.058 8.360 -0.039 0.000 0.450 362 K N -4.443 115.800 120.400 -0.261 0.000 2.374 362 K HA -0.028 nan 4.320 nan 0.000 0.196 362 K C 0.123 176.598 176.600 -0.209 0.000 1.023 362 K CA -0.207 55.944 56.287 -0.228 0.000 1.103 362 K CB 0.371 32.733 32.500 -0.230 0.000 0.848 362 K HN -0.432 7.668 8.250 -0.251 0.000 0.528 363 G N -0.744 107.942 108.800 -0.189 0.000 2.198 363 G HA2 -0.411 nan 3.960 nan 0.000 0.257 363 G HA3 -0.411 nan 3.960 nan 0.000 0.257 363 G C -0.879 173.869 174.900 -0.254 0.000 1.042 363 G CA 0.625 45.610 45.100 -0.191 0.000 0.791 363 G HN -0.350 7.717 8.290 -0.169 0.121 0.502 364 L N 0.105 121.133 121.223 -0.325 0.000 2.421 364 L HA 0.295 nan 4.340 nan 0.000 0.263 364 L C -1.660 174.979 176.870 -0.384 0.000 1.122 364 L CA -2.144 52.405 54.840 -0.486 0.000 0.804 364 L CB -0.010 41.564 42.059 -0.809 0.000 1.150 364 L HN -0.215 7.719 8.230 -0.294 0.120 0.457 365 P HA -0.136 nan 4.420 nan 0.000 0.269 365 P C -1.661 175.443 177.300 -0.326 0.000 1.200 365 P CA 0.181 63.042 63.100 -0.397 0.000 0.779 365 P CB 0.394 31.644 31.700 -0.749 0.000 0.841 366 L N 0.497 121.669 121.223 -0.084 0.000 2.346 366 L HA 0.233 nan 4.340 nan 0.000 0.276 366 L C -0.822 176.265 176.870 0.362 0.000 1.006 366 L CA -1.749 53.141 54.840 0.083 0.000 0.817 366 L CB 2.944 44.964 42.059 -0.064 0.000 1.272 366 L HN 0.218 8.455 8.230 0.010 0.000 0.421 367 N N 3.558 122.561 118.700 0.506 0.000 2.520 367 N HA 0.161 nan 4.740 nan 0.000 0.273 367 N C -0.427 175.349 175.510 0.444 0.000 1.155 367 N CA -0.476 52.963 53.050 0.648 0.000 0.967 367 N CB 0.521 39.416 38.487 0.679 0.000 1.092 367 N HN 0.004 8.945 8.380 0.416 -0.311 0.457 368 K N 4.092 124.660 120.400 0.280 0.000 2.319 368 K HA -0.187 nan 4.320 nan 0.000 0.265 368 K C -0.804 175.844 176.600 0.080 0.000 1.000 368 K CA 0.615 56.958 56.287 0.093 0.000 0.943 368 K CB 0.649 33.107 32.500 -0.070 0.000 0.950 368 K HN 0.087 8.471 8.250 0.223 0.000 0.485 369 Y N -2.613 117.663 120.300 -0.040 0.000 2.403 369 Y HA 0.211 nan 4.550 nan 0.000 0.323 369 Y C -1.657 174.261 175.900 0.030 0.000 1.226 369 Y CA -2.927 55.171 58.100 -0.004 0.000 1.235 369 Y CB 0.990 39.367 38.460 -0.137 0.000 1.248 369 Y HN -0.202 7.648 8.280 -0.717 0.000 0.489 370 D N 1.027 121.626 120.400 0.332 0.000 2.414 370 D HA 0.268 nan 4.640 nan 0.000 0.232 370 D C 0.473 176.639 176.300 -0.223 0.000 1.070 370 D CA -2.293 51.738 54.000 0.051 0.000 0.839 370 D CB 2.161 42.978 40.800 0.028 0.000 1.079 370 D HN 0.013 8.718 8.370 0.558 0.000 0.521 371 R N 5.728 126.013 120.500 -0.358 0.000 2.236 371 R HA -0.061 nan 4.340 nan 0.000 0.208 371 R C 0.531 176.490 176.300 -0.569 0.000 1.036 371 R CA 1.974 57.525 56.100 -0.916 0.000 1.001 371 R CB -0.598 29.412 30.300 -0.483 0.000 0.896 371 R HN 0.490 8.656 8.270 -0.174 0.000 0.464 372 D N -0.440 119.811 120.400 -0.248 0.000 2.317 372 D HA 0.026 nan 4.640 nan 0.000 0.211 372 D C 0.536 176.800 176.300 -0.060 0.000 0.966 372 D CA 2.371 56.297 54.000 -0.123 0.000 0.876 372 D CB 0.289 41.059 40.800 -0.051 0.000 0.927 372 D HN -0.280 8.228 8.370 -0.185 -0.249 0.519 373 T N -4.583 109.943 114.554 -0.045 0.000 3.145 373 T HA 0.262 nan 4.350 nan 0.000 0.255 373 T C 1.340 176.154 174.700 0.190 0.000 1.039 373 T CA -0.710 61.418 62.100 0.047 0.000 0.928 373 T CB -0.525 68.322 68.868 -0.034 0.000 1.029 373 T HN -0.664 7.678 8.240 -0.086 -0.153 0.554 374 F N 2.462 122.429 119.950 0.029 0.000 2.192 374 F HA -0.311 nan 4.527 nan 0.000 0.301 374 F C 0.070 175.994 175.800 0.206 0.000 1.079 374 F CA 1.800 59.806 58.000 0.009 0.000 1.303 374 F CB -0.083 38.788 39.000 -0.217 0.000 1.024 374 F HN -0.770 7.463 8.300 -0.009 0.062 0.494 375 Y N -3.156 117.292 120.300 0.246 0.000 2.426 375 Y HA 0.338 nan 4.550 nan 0.000 0.325 375 Y C -0.868 175.072 175.900 0.068 0.000 0.989 375 Y CA -2.368 55.808 58.100 0.126 0.000 1.284 375 Y CB 0.321 38.857 38.460 0.127 0.000 1.104 375 Y HN -0.753 7.680 8.280 0.270 0.009 0.481 376 Q N 2.729 122.631 119.800 0.169 0.000 2.522 376 Q HA 0.199 nan 4.340 nan 0.000 0.285 376 Q C -1.465 174.568 176.000 0.055 0.000 0.982 376 Q CA -1.327 54.537 55.803 0.102 0.000 0.805 376 Q CB 4.817 33.598 28.738 0.073 0.000 1.457 376 Q HN 0.382 8.717 8.270 0.109 0.000 0.394 377 M N 4.027 123.682 119.600 0.092 0.000 3.117 377 M HA 0.198 nan 4.480 nan 0.000 0.292 377 M C -1.758 174.662 176.300 0.200 0.000 1.357 377 M CA -1.048 54.355 55.300 0.171 0.000 1.463 377 M CB -0.843 31.852 32.600 0.158 0.000 1.105 377 M HN 0.109 8.457 8.290 0.096 0.000 0.553 378 S N 3.078 118.769 115.700 -0.016 0.000 2.556 378 S HA 0.342 nan 4.470 nan 0.000 0.271 378 S C -0.813 173.290 174.600 -0.828 0.000 1.135 378 S CA -1.254 56.779 58.200 -0.279 0.000 0.858 378 S CB 2.441 65.589 63.200 -0.087 0.000 1.114 378 S HN -0.467 7.743 8.310 -0.092 0.044 0.468 379 A N 0.596 122.691 122.820 -1.208 0.000 1.929 379 A HA -0.099 nan 4.320 nan 0.000 0.216 379 A C -0.154 177.236 177.584 -0.323 0.000 1.176 379 A CA 1.692 53.117 52.037 -1.020 0.000 0.628 379 A CB -0.321 18.110 19.000 -0.948 0.000 0.816 379 A HN 0.490 8.000 8.150 -1.066 0.000 0.444 380 H N -1.507 117.380 119.070 -0.306 0.000 3.094 380 H HA -0.358 nan 4.556 nan 0.000 0.320 380 H C 0.539 175.789 175.328 -0.130 0.000 1.000 380 H CA 1.615 57.553 56.048 -0.183 0.000 1.413 380 H CB 0.095 29.773 29.762 -0.139 0.000 1.405 380 H HN -0.327 7.852 8.280 -0.168 0.000 0.586 381 G N 5.433 113.877 108.800 -0.594 0.000 2.143 381 G HA2 -0.452 nan 3.960 nan 0.000 0.248 381 G HA3 -0.452 nan 3.960 nan 0.000 0.248 381 G C -1.494 173.469 174.900 0.106 0.000 0.991 381 G CA 1.154 46.000 45.100 -0.423 0.000 0.689 381 G HN 0.700 8.925 8.290 -0.667 -0.335 0.522 382 Y N 0.086 120.348 120.300 -0.063 0.000 3.199 382 Y HA 0.397 nan 4.550 nan 0.000 0.211 382 Y C -1.457 174.553 175.900 0.183 0.000 0.959 382 Y CA 0.943 59.071 58.100 0.046 0.000 1.528 382 Y CB 2.956 41.313 38.460 -0.172 0.000 1.487 382 Y HN -0.197 8.050 8.280 0.005 0.036 0.403 383 I N -4.809 115.812 120.570 0.085 0.000 4.081 383 I HA 0.246 nan 4.170 nan 0.000 0.333 383 I C -0.151 176.000 176.117 0.058 0.000 1.413 383 I CA 0.276 61.601 61.300 0.042 0.000 1.110 383 I CB 0.990 38.975 38.000 -0.025 0.000 1.082 383 I HN -0.088 8.038 8.210 0.035 0.105 0.402 384 D N -0.615 119.800 120.400 0.025 0.000 2.462 384 D HA 0.052 nan 4.640 nan 0.000 0.221 384 D C -0.875 175.435 176.300 0.017 0.000 1.173 384 D CA -0.771 53.231 54.000 0.003 0.000 0.831 384 D CB -0.812 39.976 40.800 -0.020 0.000 1.001 384 D HN -0.110 8.208 8.370 0.005 0.055 0.499 385 Y N 1.385 121.739 120.300 0.089 0.000 2.411 385 Y HA -0.022 nan 4.550 nan 0.000 0.333 385 Y C -1.524 174.411 175.900 0.058 0.000 1.186 385 Y CA -1.880 56.301 58.100 0.134 0.000 1.381 385 Y CB 0.336 38.902 38.460 0.176 0.000 1.273 385 Y HN -0.526 7.916 8.280 0.350 0.048 0.546 386 P HA 0.199 nan 4.420 nan 0.000 0.287 386 P C -1.427 175.892 177.300 0.032 0.000 1.270 386 P CA -1.177 61.896 63.100 -0.046 0.000 0.844 386 P CB 2.038 33.532 31.700 -0.344 0.000 1.068 387 T N -3.821 110.748 114.554 0.025 0.000 2.766 387 T HA 0.038 nan 4.350 nan 0.000 0.295 387 T C 1.343 176.099 174.700 0.093 0.000 1.024 387 T CA -0.423 61.725 62.100 0.080 0.000 1.018 387 T CB 1.021 69.927 68.868 0.063 0.000 1.002 387 T HN -0.125 8.422 8.240 -0.008 -0.312 0.532 388 Y N 3.181 123.515 120.300 0.057 0.000 2.069 388 Y HA -0.537 nan 4.550 nan 0.000 0.278 388 Y C 1.290 177.227 175.900 0.062 0.000 1.175 388 Y CA 4.418 62.582 58.100 0.108 0.000 1.134 388 Y CB -0.016 38.474 38.460 0.049 0.000 0.965 388 Y HN -0.143 8.574 8.280 0.293 -0.262 0.498 389 E N -3.334 116.825 120.200 -0.067 0.000 2.065 389 E HA -0.495 nan 4.350 nan 0.000 0.201 389 E C 2.658 179.151 176.600 -0.178 0.000 1.016 389 E CA 3.341 59.666 56.400 -0.125 0.000 0.818 389 E CB -1.047 28.636 29.700 -0.029 0.000 0.749 389 E HN 0.327 8.746 8.360 0.098 0.000 0.453 390 E N -0.674 119.430 120.200 -0.160 0.000 2.150 390 E HA -0.247 nan 4.350 nan 0.000 0.193 390 E C 2.468 178.846 176.600 -0.370 0.000 0.985 390 E CA 2.562 58.834 56.400 -0.213 0.000 0.814 390 E CB -0.349 29.243 29.700 -0.179 0.000 0.752 390 E HN -0.702 7.594 8.360 -0.106 0.000 0.466 391 A N -0.119 122.427 122.820 -0.456 0.000 2.014 391 A HA -0.121 nan 4.320 nan 0.000 0.218 391 A C 1.746 179.021 177.584 -0.515 0.000 1.163 391 A CA 2.921 54.487 52.037 -0.784 0.000 0.652 391 A CB -0.698 17.984 19.000 -0.530 0.000 0.808 391 A HN 0.307 8.158 8.150 -0.308 0.113 0.449 392 L N -2.350 118.660 121.223 -0.355 0.000 2.095 392 L HA -0.360 nan 4.340 nan 0.000 0.204 392 L C 2.997 179.754 176.870 -0.187 0.000 1.080 392 L CA 2.928 57.617 54.840 -0.252 0.000 0.759 392 L CB -0.196 41.689 42.059 -0.290 0.000 0.914 392 L HN 0.361 8.250 8.230 -0.372 0.117 0.439 393 K N -0.535 119.752 120.400 -0.188 0.000 2.097 393 K HA -0.291 nan 4.320 nan 0.000 0.206 393 K C 1.621 178.138 176.600 -0.139 0.000 1.049 393 K CA 2.916 59.123 56.287 -0.134 0.000 0.933 393 K CB -0.091 32.337 32.500 -0.120 0.000 0.717 393 K HN 0.053 7.992 8.250 -0.218 0.180 0.442 394 L N -5.095 115.996 121.223 -0.220 0.000 2.362 394 L HA -0.146 nan 4.340 nan 0.000 0.219 394 L C 0.787 177.615 176.870 -0.069 0.000 1.134 394 L CA 1.278 56.004 54.840 -0.191 0.000 0.807 394 L CB -0.015 41.783 42.059 -0.435 0.000 0.927 394 L HN -0.071 7.866 8.230 -0.301 0.113 0.447 395 G N -3.636 105.113 108.800 -0.086 0.000 2.248 395 G HA2 -0.227 nan 3.960 nan 0.000 0.263 395 G HA3 -0.227 nan 3.960 nan 0.000 0.263 395 G C 0.981 175.938 174.900 0.094 0.000 1.082 395 G CA -0.131 44.970 45.100 0.002 0.000 0.863 395 G HN -0.466 7.534 8.290 -0.160 0.194 0.495 396 W N 1.669 122.812 121.300 -0.263 0.000 2.979 396 W HA -0.019 nan 4.660 nan 0.000 0.425 396 W C -1.245 175.051 176.519 -0.372 0.000 0.884 396 W CA -2.380 54.712 57.345 -0.421 0.000 2.044 396 W CB -2.063 26.920 29.460 -0.795 0.000 0.872 396 W HN 0.287 8.441 8.180 -0.042 0.000 0.759 397 D N 1.389 121.808 120.400 0.031 0.000 4.867 397 D HA -0.434 nan 4.640 nan 0.000 0.238 397 D C -0.713 175.682 176.300 0.159 0.000 1.114 397 D CA 1.630 55.674 54.000 0.074 0.000 1.283 397 D CB -0.286 40.549 40.800 0.059 0.000 0.739 397 D HN -0.050 8.213 8.370 0.048 0.135 0.371 398 K N -0.379 120.083 120.400 0.105 0.000 8.681 398 K HA -0.179 nan 4.320 nan 0.000 1.082 398 K C -2.904 173.722 176.600 0.044 0.000 1.283 398 K CA 0.153 56.498 56.287 0.097 0.000 0.887 398 K CB 0.878 33.477 32.500 0.164 0.000 2.061 398 K HN 0.271 8.562 8.250 0.068 0.000 0.389 399 K N 0.000 120.410 120.400 0.016 0.000 2.780 399 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 399 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 399 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 399 K HN 0.000 nan 8.250 nan 0.000 0.543