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 1aei_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVQGTVKPHA SFNSREDAET LRKAMKGIGT DEKSITHILA TRSNAQRQQI DATA SEQUENCE KTDYTTLFGK HLEDELKSEL SGNYEAAALA LLRKPDEFLA EQLHAAMKGL DATA SEQUENCE GTDENALIDI LCTQSNAQIH AIKAAFKLLY KEDLEKEIIS ETSGNFQRLL DATA SEQUENCE VSMLQGGRKE DEPVNAAHAA EDAAAIYQAG EGQIGTDESR FNAVLATRSY DATA SEQUENCE PQLHQIFHEY SKISNKTILQ AIENEFSGDI KNGLLAIVKS VENRFAYFAE DATA SEQUENCE RLHHAMKGLG TSDKTLIRIL VSRSEIDLAN IKETFQAMYG KSLYEFIADD DATA SEQUENCE CSGDYKDLLL QITGH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.114 176.094 0.034 0.000 1.182 2 V CA 0.000 62.323 62.300 0.039 0.000 1.235 2 V CB 0.000 31.836 31.823 0.022 0.000 1.184 3 V N 5.501 125.452 119.914 0.062 0.000 2.417 3 V HA 0.626 nan 4.120 nan 0.000 0.291 3 V C -2.186 173.929 176.094 0.036 0.000 1.024 3 V CA -0.865 61.475 62.300 0.066 0.000 0.861 3 V CB 1.147 33.100 31.823 0.218 0.000 0.985 3 V HN 0.164 8.394 8.190 0.066 0.000 0.436 4 Q N 6.587 126.383 119.800 -0.007 0.000 2.472 4 Q HA 0.304 nan 4.340 nan 0.000 0.281 4 Q C -1.735 174.250 176.000 -0.025 0.000 0.997 4 Q CA -1.310 54.489 55.803 -0.006 0.000 0.828 4 Q CB 3.717 32.449 28.738 -0.010 0.000 1.443 4 Q HN 0.654 9.178 8.270 -0.052 -0.285 0.390 5 G N -1.512 107.279 108.800 -0.016 0.000 2.537 5 G HA2 0.315 nan 3.960 nan 0.000 0.297 5 G HA3 0.315 nan 3.960 nan 0.000 0.297 5 G C -0.586 174.299 174.900 -0.025 0.000 1.310 5 G CA -0.786 44.300 45.100 -0.024 0.000 1.027 5 G HN 0.175 8.460 8.290 -0.008 0.000 0.505 6 T N -5.109 109.429 114.554 -0.026 0.000 3.081 6 T HA 0.071 nan 4.350 nan 0.000 0.250 6 T C 0.385 175.076 174.700 -0.015 0.000 1.100 6 T CA 0.437 62.527 62.100 -0.017 0.000 1.038 6 T CB 0.256 69.115 68.868 -0.016 0.000 0.962 6 T HN 0.016 8.151 8.240 -0.031 0.086 0.516 7 V N 4.134 124.034 119.914 -0.024 0.000 2.448 7 V HA 0.190 nan 4.120 nan 0.000 0.295 7 V C -1.318 174.760 176.094 -0.028 0.000 1.025 7 V CA -0.807 61.476 62.300 -0.028 0.000 0.859 7 V CB 0.780 32.576 31.823 -0.045 0.000 0.988 7 V HN -0.547 7.626 8.190 -0.028 0.000 0.431 8 K N 7.373 127.761 120.400 -0.020 0.000 2.259 8 K HA 0.461 nan 4.320 nan 0.000 0.252 8 K C -2.289 174.296 176.600 -0.024 0.000 0.936 8 K CA -3.565 52.709 56.287 -0.021 0.000 0.810 8 K CB 2.295 34.789 32.500 -0.011 0.000 1.143 8 K HN 0.218 8.461 8.250 -0.013 0.000 0.427 9 P HA -0.122 nan 4.420 nan 0.000 0.264 9 P C -1.293 176.007 177.300 -0.001 0.000 1.183 9 P CA 0.342 63.409 63.100 -0.054 0.000 0.763 9 P CB 0.542 32.197 31.700 -0.076 0.000 0.807 10 H N 5.908 124.928 119.070 -0.084 0.000 2.929 10 H HA -0.137 nan 4.556 nan 0.000 0.317 10 H C -0.779 174.584 175.328 0.059 0.000 1.031 10 H CA 0.834 56.882 56.048 0.000 0.000 1.466 10 H CB 0.808 30.589 29.762 0.032 0.000 1.482 10 H HN -0.045 8.570 8.280 0.035 -0.314 0.561 11 A N 5.115 127.719 122.820 -0.361 0.000 2.363 11 A HA 0.073 nan 4.320 nan 0.000 0.270 11 A C -0.900 176.549 177.584 -0.225 0.000 1.121 11 A CA 0.116 52.036 52.037 -0.195 0.000 0.800 11 A CB 0.627 19.533 19.000 -0.156 0.000 1.052 11 A HN 0.228 8.064 8.150 -0.523 0.000 0.493 12 S N -0.905 114.792 115.700 -0.004 0.000 3.625 12 S HA -0.390 nan 4.470 nan 0.000 0.426 12 S C -1.678 173.065 174.600 0.238 0.000 0.884 12 S CA 0.226 58.470 58.200 0.073 0.000 1.322 12 S CB -0.526 62.687 63.200 0.022 0.000 0.905 12 S HN 0.357 8.681 8.310 0.024 0.000 0.586 13 F N 0.876 120.912 119.950 0.144 0.000 2.421 13 F HA 0.143 nan 4.527 nan 0.000 0.337 13 F C -2.079 173.784 175.800 0.104 0.000 1.105 13 F CA -1.357 56.773 58.000 0.217 0.000 1.049 13 F CB 1.821 40.933 39.000 0.188 0.000 1.139 13 F HN -0.398 8.083 8.300 0.302 0.000 0.479 14 N N 7.015 125.283 118.700 -0.721 0.000 2.540 14 N HA 0.232 nan 4.740 nan 0.000 0.275 14 N C -0.110 174.856 175.510 -0.907 0.000 1.053 14 N CA -1.628 51.000 53.050 -0.704 0.000 0.876 14 N CB 1.256 39.577 38.487 -0.278 0.000 1.284 14 N HN -0.100 7.980 8.380 -0.500 0.000 0.518 15 S N 7.181 122.256 115.700 -1.042 0.000 2.383 15 S HA -0.381 nan 4.470 nan 0.000 0.229 15 S C 1.593 176.089 174.600 -0.174 0.000 1.030 15 S CA 3.497 61.438 58.200 -0.432 0.000 1.002 15 S CB 0.094 63.241 63.200 -0.088 0.000 0.829 15 S HN 0.502 8.198 8.310 -1.023 0.000 0.467 16 R N 1.388 121.788 120.500 -0.167 0.000 2.081 16 R HA -0.354 nan 4.340 nan 0.000 0.235 16 R C 1.781 178.041 176.300 -0.066 0.000 1.131 16 R CA 3.413 59.451 56.100 -0.104 0.000 0.960 16 R CB -0.200 30.035 30.300 -0.108 0.000 0.856 16 R HN -0.387 7.853 8.270 -0.206 -0.093 0.436 17 E N -1.353 118.795 120.200 -0.087 0.000 2.112 17 E HA -0.250 nan 4.350 nan 0.000 0.190 17 E C 2.110 178.714 176.600 0.006 0.000 0.979 17 E CA 2.939 59.317 56.400 -0.036 0.000 0.814 17 E CB -0.255 29.410 29.700 -0.057 0.000 0.762 17 E HN -0.631 7.784 8.360 -0.150 -0.145 0.460 18 D N -0.043 120.348 120.400 -0.015 0.000 2.144 18 D HA -0.218 nan 4.640 nan 0.000 0.200 18 D C 2.272 178.653 176.300 0.134 0.000 0.978 18 D CA 3.151 57.185 54.000 0.057 0.000 0.833 18 D CB -0.503 40.342 40.800 0.074 0.000 0.961 18 D HN -0.287 8.022 8.370 -0.101 0.000 0.470 19 A N -0.539 122.379 122.820 0.163 0.000 1.930 19 A HA -0.250 nan 4.320 nan 0.000 0.217 19 A C 2.033 179.835 177.584 0.363 0.000 1.175 19 A CA 3.201 55.435 52.037 0.328 0.000 0.627 19 A CB -0.690 18.451 19.000 0.235 0.000 0.815 19 A HN 0.004 8.209 8.150 0.091 0.000 0.443 20 E N -2.465 117.871 120.200 0.226 0.000 2.072 20 E HA -0.298 nan 4.350 nan 0.000 0.191 20 E C 3.201 179.894 176.600 0.156 0.000 0.985 20 E CA 3.160 59.694 56.400 0.222 0.000 0.801 20 E CB -0.186 29.591 29.700 0.128 0.000 0.750 20 E HN -0.357 8.019 8.360 0.140 0.068 0.452 21 T N 3.702 118.331 114.554 0.125 0.000 2.788 21 T HA -0.205 nan 4.350 nan 0.000 0.268 21 T C 2.053 176.820 174.700 0.111 0.000 1.044 21 T CA 4.749 66.907 62.100 0.098 0.000 1.139 21 T CB -0.509 68.411 68.868 0.087 0.000 0.867 21 T HN 0.227 8.535 8.240 0.114 0.000 0.454 22 L N 0.711 122.031 121.223 0.160 0.000 2.109 22 L HA -0.316 nan 4.340 nan 0.000 0.207 22 L C 1.766 178.738 176.870 0.170 0.000 1.086 22 L CA 3.173 58.103 54.840 0.149 0.000 0.760 22 L CB -0.609 41.536 42.059 0.143 0.000 0.910 22 L HN -0.325 8.021 8.230 0.194 0.000 0.437 23 R N -0.513 120.118 120.500 0.219 0.000 2.073 23 R HA -0.356 nan 4.340 nan 0.000 0.234 23 R C 2.270 178.547 176.300 -0.039 0.000 1.134 23 R CA 3.213 59.313 56.100 0.001 0.000 0.952 23 R CB -0.401 29.637 30.300 -0.436 0.000 0.850 23 R HN -0.092 8.364 8.270 0.309 0.000 0.433 24 K N -1.673 118.725 120.400 -0.004 0.000 2.057 24 K HA -0.250 nan 4.320 nan 0.000 0.207 24 K C 2.630 179.237 176.600 0.012 0.000 1.049 24 K CA 2.621 58.907 56.287 -0.002 0.000 0.931 24 K CB -0.515 31.997 32.500 0.019 0.000 0.714 24 K HN -0.297 7.895 8.250 0.036 0.080 0.440 25 A N -1.599 121.241 122.820 0.033 0.000 2.019 25 A HA -0.159 nan 4.320 nan 0.000 0.219 25 A C 1.792 179.393 177.584 0.029 0.000 1.164 25 A CA 2.783 54.842 52.037 0.037 0.000 0.644 25 A CB -0.381 18.652 19.000 0.055 0.000 0.805 25 A HN 0.127 8.307 8.150 0.049 0.000 0.449 26 M N -3.642 115.971 119.600 0.021 0.000 2.492 26 M HA -0.093 nan 4.480 nan 0.000 0.255 26 M C 0.911 177.209 176.300 -0.002 0.000 1.139 26 M CA 0.629 55.937 55.300 0.013 0.000 1.096 26 M CB 0.836 33.443 32.600 0.011 0.000 1.360 26 M HN -0.647 7.542 8.290 0.023 0.115 0.480 27 K N 0.204 120.593 120.400 -0.019 0.000 2.524 27 K HA -0.175 nan 4.320 nan 0.000 0.279 27 K C 0.184 176.775 176.600 -0.016 0.000 0.993 27 K CA 1.554 57.822 56.287 -0.031 0.000 1.030 27 K CB 0.346 32.819 32.500 -0.045 0.000 0.891 27 K HN -0.599 7.539 8.250 -0.019 0.101 0.488 28 G N 3.312 112.103 108.800 -0.016 0.000 2.681 28 G HA2 -0.323 nan 3.960 nan 0.000 0.220 28 G HA3 -0.323 nan 3.960 nan 0.000 0.220 28 G C -1.571 173.327 174.900 -0.003 0.000 1.353 28 G CA -0.511 44.584 45.100 -0.009 0.000 0.872 28 G HN 0.116 8.392 8.290 -0.022 0.000 0.557 29 I N 1.762 122.331 120.570 -0.001 0.000 2.581 29 I HA 0.494 nan 4.170 nan 0.000 0.288 29 I C 1.175 177.294 176.117 0.005 0.000 1.047 29 I CA 2.342 63.644 61.300 0.002 0.000 1.374 29 I CB 0.905 38.906 38.000 0.002 0.000 1.423 29 I HN 1.061 9.270 8.210 -0.002 0.000 0.549 30 G N 6.916 115.721 108.800 0.008 0.000 2.796 30 G HA2 -0.218 nan 3.960 nan 0.000 0.226 30 G HA3 -0.218 nan 3.960 nan 0.000 0.226 30 G C -2.051 172.859 174.900 0.017 0.000 1.381 30 G CA -0.459 44.648 45.100 0.012 0.000 0.867 30 G HN 0.303 8.598 8.290 0.008 0.000 0.552 31 T N 0.220 114.788 114.554 0.024 0.000 2.923 31 T HA 0.147 nan 4.350 nan 0.000 0.311 31 T C -1.518 173.204 174.700 0.037 0.000 1.183 31 T CA -0.548 61.574 62.100 0.036 0.000 1.020 31 T CB 3.594 72.497 68.868 0.058 0.000 1.165 31 T HN -0.254 7.999 8.240 0.021 0.000 0.482 32 D N 2.614 123.040 120.400 0.043 0.000 2.485 32 D HA 0.252 nan 4.640 nan 0.000 0.229 32 D C 0.047 176.388 176.300 0.069 0.000 1.101 32 D CA -2.456 51.569 54.000 0.041 0.000 0.906 32 D CB 0.622 41.442 40.800 0.033 0.000 1.019 32 D HN 0.310 8.598 8.370 0.044 0.109 0.516 33 E N 5.368 125.608 120.200 0.065 0.000 2.274 33 E HA -0.307 nan 4.350 nan 0.000 0.194 33 E C 1.556 178.215 176.600 0.099 0.000 0.996 33 E CA 3.185 59.653 56.400 0.113 0.000 0.840 33 E CB -0.121 29.557 29.700 -0.036 0.000 0.772 33 E HN 0.021 8.403 8.360 0.036 0.000 0.491 34 K N -1.274 119.154 120.400 0.047 0.000 2.217 34 K HA -0.161 nan 4.320 nan 0.000 0.202 34 K C 2.409 179.065 176.600 0.094 0.000 1.051 34 K CA 2.371 58.687 56.287 0.049 0.000 0.952 34 K CB -0.594 31.913 32.500 0.012 0.000 0.736 34 K HN -0.501 7.872 8.250 0.033 -0.104 0.453 35 S N -0.091 115.663 115.700 0.091 0.000 2.414 35 S HA -0.180 nan 4.470 nan 0.000 0.227 35 S C 1.442 176.126 174.600 0.139 0.000 1.022 35 S CA 2.616 60.882 58.200 0.109 0.000 0.958 35 S CB -0.210 63.035 63.200 0.076 0.000 0.797 35 S HN -0.653 7.872 8.310 0.071 -0.173 0.493 36 I N 1.454 122.107 120.570 0.138 0.000 2.277 36 I HA -0.400 nan 4.170 nan 0.000 0.243 36 I C 1.185 177.383 176.117 0.135 0.000 1.094 36 I CA 3.778 65.150 61.300 0.120 0.000 1.393 36 I CB 0.057 38.132 38.000 0.126 0.000 1.078 36 I HN -0.870 7.321 8.210 0.144 0.105 0.417 37 T N 2.111 116.794 114.554 0.216 0.000 2.665 37 T HA -0.404 nan 4.350 nan 0.000 0.268 37 T C 1.889 176.675 174.700 0.142 0.000 1.035 37 T CA 5.522 67.744 62.100 0.204 0.000 1.151 37 T CB -0.677 68.318 68.868 0.213 0.000 0.862 37 T HN 0.294 8.695 8.240 0.269 0.000 0.438 38 H N 2.157 121.262 119.070 0.059 0.000 2.326 38 H HA -0.191 nan 4.556 nan 0.000 0.301 38 H C 1.775 177.111 175.328 0.013 0.000 1.081 38 H CA 3.690 59.759 56.048 0.035 0.000 1.334 38 H CB -0.016 29.765 29.762 0.031 0.000 1.385 38 H HN -0.494 7.931 8.280 0.250 0.005 0.504 39 I N -0.777 119.774 120.570 -0.030 0.000 2.252 39 I HA -0.500 nan 4.170 nan 0.000 0.245 39 I C 2.141 178.191 176.117 -0.112 0.000 1.102 39 I CA 3.901 65.136 61.300 -0.109 0.000 1.385 39 I CB 0.028 38.033 38.000 0.009 0.000 1.064 39 I HN -0.504 7.765 8.210 0.098 0.000 0.414 40 L N -1.943 119.243 121.223 -0.062 0.000 2.017 40 L HA -0.371 nan 4.340 nan 0.000 0.208 40 L C 2.214 179.033 176.870 -0.084 0.000 1.073 40 L CA 2.986 57.784 54.840 -0.070 0.000 0.745 40 L CB -0.412 41.611 42.059 -0.060 0.000 0.894 40 L HN -0.147 8.069 8.230 -0.024 0.000 0.432 41 A N -2.875 119.904 122.820 -0.068 0.000 2.014 41 A HA -0.162 nan 4.320 nan 0.000 0.218 41 A C 1.236 178.765 177.584 -0.092 0.000 1.163 41 A CA 2.679 54.679 52.037 -0.060 0.000 0.652 41 A CB -0.104 18.888 19.000 -0.014 0.000 0.808 41 A HN -0.221 7.902 8.150 -0.044 0.000 0.449 42 T N -6.852 107.600 114.554 -0.170 0.000 3.145 42 T HA 0.099 nan 4.350 nan 0.000 0.255 42 T C -0.567 174.068 174.700 -0.109 0.000 1.039 42 T CA -0.955 61.053 62.100 -0.153 0.000 0.928 42 T CB -0.114 68.587 68.868 -0.277 0.000 1.029 42 T HN -0.468 7.631 8.240 -0.234 0.000 0.554 43 R N 0.549 120.972 120.500 -0.129 0.000 2.637 43 R HA 0.479 nan 4.340 nan 0.000 0.291 43 R C -1.640 174.571 176.300 -0.148 0.000 0.963 43 R CA -3.205 52.806 56.100 -0.148 0.000 0.901 43 R CB 2.580 32.774 30.300 -0.176 0.000 1.160 43 R HN -0.852 7.276 8.270 -0.131 0.064 0.457 44 S N 1.319 116.912 115.700 -0.178 0.000 2.645 44 S HA 0.154 nan 4.470 nan 0.000 0.266 44 S C 0.984 175.488 174.600 -0.159 0.000 1.258 44 S CA -0.832 57.281 58.200 -0.145 0.000 0.990 44 S CB 1.425 64.547 63.200 -0.129 0.000 0.967 44 S HN -0.048 8.365 8.310 -0.230 -0.241 0.556 45 N N 2.402 121.030 118.700 -0.121 0.000 2.223 45 N HA -0.364 nan 4.740 nan 0.000 0.185 45 N C 1.300 176.748 175.510 -0.104 0.000 1.016 45 N CA 3.436 56.421 53.050 -0.108 0.000 0.863 45 N CB 0.013 38.447 38.487 -0.089 0.000 0.983 45 N HN 0.215 8.990 8.380 -0.104 -0.457 0.429 46 A N -1.482 121.271 122.820 -0.112 0.000 1.968 46 A HA -0.184 nan 4.320 nan 0.000 0.217 46 A C 2.129 179.625 177.584 -0.146 0.000 1.169 46 A CA 2.590 54.568 52.037 -0.098 0.000 0.638 46 A CB -0.652 18.299 19.000 -0.082 0.000 0.812 46 A HN 0.282 8.360 8.150 -0.110 0.006 0.446 47 Q N -1.377 118.243 119.800 -0.301 0.000 2.079 47 Q HA -0.377 nan 4.340 nan 0.000 0.200 47 Q C 2.622 178.482 176.000 -0.233 0.000 0.974 47 Q CA 3.225 58.668 55.803 -0.599 0.000 0.840 47 Q CB -0.109 27.970 28.738 -1.100 0.000 0.898 47 Q HN -0.438 7.571 8.270 -0.291 0.087 0.430 48 R N -0.931 119.481 120.500 -0.147 0.000 2.127 48 R HA -0.372 nan 4.340 nan 0.000 0.238 48 R C 2.692 178.995 176.300 0.006 0.000 1.134 48 R CA 3.485 59.560 56.100 -0.041 0.000 0.975 48 R CB -0.386 29.873 30.300 -0.069 0.000 0.865 48 R HN 0.186 8.343 8.270 -0.188 0.000 0.447 49 Q N -2.410 117.386 119.800 -0.007 0.000 2.245 49 Q HA -0.142 nan 4.340 nan 0.000 0.201 49 Q C 2.466 178.509 176.000 0.071 0.000 0.955 49 Q CA 2.139 57.957 55.803 0.024 0.000 0.870 49 Q CB -0.861 27.883 28.738 0.009 0.000 0.945 49 Q HN -0.197 7.926 8.270 -0.044 0.120 0.461 50 Q N 0.344 120.212 119.800 0.113 0.000 2.083 50 Q HA -0.228 nan 4.340 nan 0.000 0.198 50 Q C 2.505 178.627 176.000 0.203 0.000 0.969 50 Q CA 2.977 58.889 55.803 0.182 0.000 0.838 50 Q CB -0.086 28.841 28.738 0.315 0.000 0.900 50 Q HN -0.708 7.497 8.270 0.081 0.113 0.436 51 I N 0.651 121.379 120.570 0.263 0.000 2.151 51 I HA -0.618 nan 4.170 nan 0.000 0.243 51 I C 1.731 177.953 176.117 0.174 0.000 1.080 51 I CA 4.270 65.701 61.300 0.218 0.000 1.339 51 I CB -0.469 37.660 38.000 0.216 0.000 1.039 51 I HN 0.052 8.451 8.210 0.316 0.000 0.409 52 K N -0.891 119.587 120.400 0.130 0.000 2.044 52 K HA -0.445 nan 4.320 nan 0.000 0.210 52 K C 2.528 179.211 176.600 0.138 0.000 1.049 52 K CA 4.184 60.546 56.287 0.125 0.000 0.927 52 K CB -0.270 32.279 32.500 0.082 0.000 0.713 52 K HN -0.269 8.045 8.250 0.108 0.000 0.443 53 T N 1.875 116.489 114.554 0.101 0.000 2.821 53 T HA -0.241 nan 4.350 nan 0.000 0.267 53 T C 2.181 176.900 174.700 0.032 0.000 1.046 53 T CA 4.885 67.023 62.100 0.064 0.000 1.139 53 T CB -0.714 68.184 68.868 0.051 0.000 0.871 53 T HN -0.590 7.709 8.240 0.098 0.000 0.454 54 D N 2.258 122.684 120.400 0.043 0.000 2.183 54 D HA -0.135 nan 4.640 nan 0.000 0.203 54 D C 1.537 177.809 176.300 -0.046 0.000 0.969 54 D CA 3.431 57.417 54.000 -0.023 0.000 0.842 54 D CB -0.478 40.313 40.800 -0.014 0.000 0.957 54 D HN -0.407 8.007 8.370 0.074 0.000 0.484 55 Y N 0.578 120.864 120.300 -0.023 0.000 2.163 55 Y HA -0.394 nan 4.550 nan 0.000 0.288 55 Y C 1.677 177.568 175.900 -0.017 0.000 1.136 55 Y CA 4.472 62.602 58.100 0.050 0.000 1.147 55 Y CB 0.212 38.755 38.460 0.138 0.000 0.987 55 Y HN -0.022 8.400 8.280 0.237 0.000 0.509 56 T N 1.239 115.868 114.554 0.124 0.000 2.746 56 T HA -0.399 nan 4.350 nan 0.000 0.267 56 T C 2.387 177.004 174.700 -0.138 0.000 1.039 56 T CA 4.919 66.986 62.100 -0.055 0.000 1.142 56 T CB -0.598 68.153 68.868 -0.196 0.000 0.866 56 T HN -0.171 8.184 8.240 0.190 0.000 0.444 57 T N 4.507 118.974 114.554 -0.144 0.000 2.812 57 T HA -0.162 nan 4.350 nan 0.000 0.264 57 T C 1.704 176.238 174.700 -0.277 0.000 1.042 57 T CA 3.553 65.552 62.100 -0.168 0.000 1.140 57 T CB -0.561 68.230 68.868 -0.128 0.000 0.870 57 T HN -0.170 8.008 8.240 -0.103 0.000 0.445 58 L N -0.799 120.138 121.223 -0.477 0.000 1.994 58 L HA -0.293 nan 4.340 nan 0.000 0.208 58 L C 1.578 177.950 176.870 -0.830 0.000 1.071 58 L CA 3.158 57.509 54.840 -0.814 0.000 0.745 58 L CB 0.327 41.559 42.059 -1.379 0.000 0.892 58 L HN -0.114 7.845 8.230 -0.450 0.000 0.431 59 F N -5.567 114.226 119.950 -0.262 0.000 2.717 59 F HA 0.138 nan 4.527 nan 0.000 0.297 59 F C 1.034 176.752 175.800 -0.138 0.000 1.113 59 F CA -0.928 56.926 58.000 -0.244 0.000 1.319 59 F CB 0.611 39.340 39.000 -0.452 0.000 1.097 59 F HN -0.125 7.795 8.300 -0.634 0.000 0.595 60 G N -0.929 107.859 108.800 -0.020 0.000 2.153 60 G HA2 -0.386 nan 3.960 nan 0.000 0.252 60 G HA3 -0.386 nan 3.960 nan 0.000 0.252 60 G C -1.215 173.686 174.900 0.001 0.000 0.994 60 G CA 0.531 45.615 45.100 -0.026 0.000 0.698 60 G HN -0.055 8.075 8.290 -0.099 0.100 0.521 61 K N -1.327 119.104 120.400 0.052 0.000 2.435 61 K HA 0.218 nan 4.320 nan 0.000 0.251 61 K C -1.563 175.108 176.600 0.118 0.000 0.954 61 K CA -1.599 54.754 56.287 0.109 0.000 0.820 61 K CB 2.817 35.424 32.500 0.178 0.000 1.292 61 K HN -0.682 7.580 8.250 0.085 0.039 0.436 62 H N 0.866 120.036 119.070 0.167 0.000 2.525 62 H HA 0.146 nan 4.556 nan 0.000 0.339 62 H C 0.835 176.192 175.328 0.047 0.000 1.109 62 H CA 0.233 56.364 56.048 0.139 0.000 1.352 62 H CB 1.192 30.986 29.762 0.054 0.000 1.461 62 H HN -0.018 8.615 8.280 0.305 -0.170 0.533 63 L N 3.479 124.694 121.223 -0.014 0.000 2.081 63 L HA -0.475 nan 4.340 nan 0.000 0.212 63 L C 1.158 177.910 176.870 -0.196 0.000 1.080 63 L CA 4.106 58.683 54.840 -0.438 0.000 0.754 63 L CB 0.003 41.788 42.059 -0.456 0.000 0.893 63 L HN 0.561 8.854 8.230 0.104 0.000 0.433 64 E N -2.313 117.854 120.200 -0.055 0.000 2.070 64 E HA -0.483 nan 4.350 nan 0.000 0.197 64 E C 1.956 178.535 176.600 -0.036 0.000 1.004 64 E CA 4.139 60.509 56.400 -0.050 0.000 0.805 64 E CB -1.024 28.658 29.700 -0.030 0.000 0.744 64 E HN 0.283 8.647 8.360 0.007 0.000 0.451 65 D N -1.997 118.412 120.400 0.016 0.000 2.219 65 D HA -0.177 nan 4.640 nan 0.000 0.205 65 D C 2.641 178.946 176.300 0.009 0.000 0.970 65 D CA 2.840 56.855 54.000 0.024 0.000 0.851 65 D CB -0.590 40.253 40.800 0.072 0.000 0.943 65 D HN -0.464 7.947 8.370 0.069 0.000 0.488 66 E N 0.434 120.627 120.200 -0.011 0.000 2.051 66 E HA -0.148 nan 4.350 nan 0.000 0.189 66 E C 2.363 178.931 176.600 -0.053 0.000 0.979 66 E CA 2.594 58.980 56.400 -0.023 0.000 0.803 66 E CB 0.091 29.757 29.700 -0.055 0.000 0.761 66 E HN -0.676 7.541 8.360 -0.023 0.129 0.451 67 L N -0.726 120.442 121.223 -0.092 0.000 2.046 67 L HA -0.382 nan 4.340 nan 0.000 0.208 67 L C 2.031 178.865 176.870 -0.061 0.000 1.077 67 L CA 3.166 57.952 54.840 -0.090 0.000 0.747 67 L CB -0.625 41.356 42.059 -0.130 0.000 0.896 67 L HN 0.114 8.271 8.230 -0.121 0.000 0.432 68 K N -0.654 119.717 120.400 -0.048 0.000 2.103 68 K HA -0.330 nan 4.320 nan 0.000 0.207 68 K C 1.573 178.164 176.600 -0.016 0.000 1.048 68 K CA 3.302 59.570 56.287 -0.031 0.000 0.930 68 K CB -0.318 32.168 32.500 -0.022 0.000 0.716 68 K HN -0.069 8.151 8.250 -0.049 0.000 0.444 69 S N -2.888 112.806 115.700 -0.009 0.000 2.395 69 S HA -0.126 nan 4.470 nan 0.000 0.225 69 S C 1.362 175.964 174.600 0.004 0.000 1.027 69 S CA 2.469 60.670 58.200 0.000 0.000 0.965 69 S CB 0.095 63.298 63.200 0.005 0.000 0.812 69 S HN -0.587 7.705 8.310 -0.012 0.011 0.482 70 E N 0.679 120.880 120.200 0.002 0.000 2.158 70 E HA -0.059 nan 4.350 nan 0.000 0.191 70 E C 0.405 177.024 176.600 0.032 0.000 0.982 70 E CA 1.718 58.128 56.400 0.016 0.000 0.823 70 E CB 0.813 30.521 29.700 0.014 0.000 0.766 70 E HN -0.566 7.789 8.360 -0.008 0.000 0.468 71 L N -2.227 119.007 121.223 0.019 0.000 2.335 71 L HA 0.208 nan 4.340 nan 0.000 0.268 71 L C -0.934 175.955 176.870 0.032 0.000 1.016 71 L CA -0.688 54.182 54.840 0.050 0.000 0.805 71 L CB 1.862 43.922 42.059 0.000 0.000 1.311 71 L HN 0.219 8.351 8.230 -0.006 0.093 0.456 72 S N -1.227 114.508 115.700 0.059 0.000 2.588 72 S HA 0.134 nan 4.470 nan 0.000 0.275 72 S C 0.135 174.746 174.600 0.019 0.000 1.130 72 S CA -0.825 57.392 58.200 0.029 0.000 0.855 72 S CB 2.436 65.653 63.200 0.027 0.000 1.116 72 S HN -0.056 8.326 8.310 0.120 0.000 0.472 73 G N 4.159 112.950 108.800 -0.015 0.000 2.634 73 G HA2 -0.482 nan 3.960 nan 0.000 0.309 73 G HA3 -0.482 nan 3.960 nan 0.000 0.309 73 G C 0.278 175.114 174.900 -0.107 0.000 1.265 73 G CA 1.550 46.620 45.100 -0.051 0.000 0.998 73 G HN 0.620 8.901 8.290 -0.016 0.000 0.551 74 N N 1.983 120.559 118.700 -0.207 0.000 2.416 74 N HA -0.005 nan 4.740 nan 0.000 0.177 74 N C 1.586 176.903 175.510 -0.322 0.000 1.036 74 N CA 1.810 54.584 53.050 -0.460 0.000 0.901 74 N CB -0.127 37.655 38.487 -1.175 0.000 0.976 74 N HN 0.165 8.439 8.380 -0.178 0.000 0.444 75 Y N 1.308 121.485 120.300 -0.204 0.000 2.263 75 Y HA -0.277 nan 4.550 nan 0.000 0.292 75 Y C 1.327 177.208 175.900 -0.031 0.000 1.130 75 Y CA 2.437 60.520 58.100 -0.028 0.000 1.179 75 Y CB 0.264 38.738 38.460 0.023 0.000 0.998 75 Y HN -0.524 7.757 8.280 0.056 0.033 0.532 76 E N -0.079 120.051 120.200 -0.117 0.000 2.051 76 E HA -0.522 nan 4.350 nan 0.000 0.192 76 E C 1.921 178.436 176.600 -0.142 0.000 0.991 76 E CA 3.202 59.505 56.400 -0.162 0.000 0.799 76 E CB -0.127 29.527 29.700 -0.077 0.000 0.748 76 E HN -0.617 7.738 8.360 -0.007 0.000 0.449 77 A N -1.141 121.617 122.820 -0.103 0.000 1.865 77 A HA -0.288 nan 4.320 nan 0.000 0.217 77 A C 2.059 179.620 177.584 -0.040 0.000 1.191 77 A CA 3.160 55.162 52.037 -0.058 0.000 0.623 77 A CB -0.868 18.093 19.000 -0.065 0.000 0.826 77 A HN -0.185 7.902 8.150 -0.105 0.000 0.444 78 A N -2.549 120.250 122.820 -0.035 0.000 1.933 78 A HA -0.293 nan 4.320 nan 0.000 0.218 78 A C 1.898 179.431 177.584 -0.086 0.000 1.175 78 A CA 2.852 54.901 52.037 0.019 0.000 0.628 78 A CB -0.631 18.481 19.000 0.187 0.000 0.814 78 A HN 0.206 8.210 8.150 -0.066 0.106 0.444 79 A N -1.203 121.495 122.820 -0.202 0.000 1.898 79 A HA -0.176 nan 4.320 nan 0.000 0.216 79 A C 2.157 179.629 177.584 -0.187 0.000 1.181 79 A CA 2.757 54.637 52.037 -0.261 0.000 0.620 79 A CB -0.462 18.269 19.000 -0.449 0.000 0.819 79 A HN -0.163 7.834 8.150 -0.255 0.000 0.442 80 L N -2.273 118.858 121.223 -0.154 0.000 2.141 80 L HA -0.277 nan 4.340 nan 0.000 0.209 80 L C 2.023 178.833 176.870 -0.100 0.000 1.094 80 L CA 1.715 56.492 54.840 -0.106 0.000 0.763 80 L CB -0.910 41.109 42.059 -0.066 0.000 0.908 80 L HN 0.038 8.173 8.230 -0.160 0.000 0.437 81 A N -0.781 121.971 122.820 -0.113 0.000 1.902 81 A HA -0.242 nan 4.320 nan 0.000 0.217 81 A C 2.739 180.023 177.584 -0.501 0.000 1.181 81 A CA 2.907 54.776 52.037 -0.279 0.000 0.623 81 A CB -0.713 18.185 19.000 -0.171 0.000 0.818 81 A HN -0.019 8.002 8.150 -0.079 0.081 0.443 82 L N -2.886 118.144 121.223 -0.322 0.000 2.265 82 L HA -0.219 nan 4.340 nan 0.000 0.215 82 L C 1.226 177.972 176.870 -0.207 0.000 1.117 82 L CA 2.608 57.287 54.840 -0.268 0.000 0.782 82 L CB -0.108 41.843 42.059 -0.180 0.000 0.914 82 L HN -0.522 7.565 8.230 -0.237 0.000 0.441 83 L N -3.958 117.164 121.223 -0.169 0.000 2.477 83 L HA -0.095 nan 4.340 nan 0.000 0.220 83 L C -0.002 176.814 176.870 -0.091 0.000 1.106 83 L CA 0.023 54.795 54.840 -0.113 0.000 0.851 83 L CB 0.015 42.019 42.059 -0.093 0.000 0.994 83 L HN -0.885 7.087 8.230 -0.175 0.153 0.462 84 R N -1.189 119.248 120.500 -0.105 0.000 2.590 84 R HA -0.111 nan 4.340 nan 0.000 0.274 84 R C -0.252 176.032 176.300 -0.026 0.000 1.061 84 R CA -1.038 55.043 56.100 -0.031 0.000 1.081 84 R CB -0.129 30.213 30.300 0.070 0.000 0.984 84 R HN -0.892 7.239 8.270 -0.171 0.036 0.448 85 K N 3.722 124.126 120.400 0.008 0.000 2.436 85 K HA 0.071 nan 4.320 nan 0.000 0.275 85 K C -0.465 176.171 176.600 0.059 0.000 0.999 85 K CA -0.632 55.663 56.287 0.014 0.000 0.980 85 K CB 0.595 33.104 32.500 0.014 0.000 0.919 85 K HN -0.432 7.991 8.250 0.013 -0.165 0.484 86 P HA -0.256 nan 4.420 nan 0.000 0.215 86 P C 0.209 177.610 177.300 0.169 0.000 1.153 86 P CA 2.587 65.752 63.100 0.109 0.000 0.853 86 P CB 0.068 31.805 31.700 0.061 0.000 0.788 87 D N -3.408 117.059 120.400 0.112 0.000 2.117 87 D HA -0.337 nan 4.640 nan 0.000 0.197 87 D C 1.973 178.342 176.300 0.115 0.000 0.987 87 D CA 3.032 57.093 54.000 0.102 0.000 0.829 87 D CB -1.513 39.331 40.800 0.072 0.000 0.961 87 D HN 0.417 8.837 8.370 0.082 0.000 0.460 88 E N 0.098 120.364 120.200 0.109 0.000 2.106 88 E HA -0.254 nan 4.350 nan 0.000 0.192 88 E C 2.342 179.035 176.600 0.155 0.000 0.984 88 E CA 2.296 58.751 56.400 0.093 0.000 0.806 88 E CB -0.210 29.521 29.700 0.051 0.000 0.750 88 E HN -0.770 7.648 8.360 0.096 0.000 0.458 89 F N 1.169 121.140 119.950 0.034 0.000 2.186 89 F HA -0.238 nan 4.527 nan 0.000 0.299 89 F C 1.017 176.863 175.800 0.078 0.000 1.090 89 F CA 2.966 60.992 58.000 0.044 0.000 1.307 89 F CB 0.205 39.220 39.000 0.025 0.000 1.019 89 F HN -0.342 8.024 8.300 0.305 0.117 0.489 90 L N -1.406 119.810 121.223 -0.011 0.000 2.072 90 L HA -0.409 nan 4.340 nan 0.000 0.205 90 L C 1.735 178.626 176.870 0.036 0.000 1.079 90 L CA 2.878 57.677 54.840 -0.069 0.000 0.752 90 L CB -0.598 41.486 42.059 0.040 0.000 0.906 90 L HN -0.560 7.767 8.230 0.163 0.000 0.436 91 A N -1.728 121.177 122.820 0.141 0.000 1.972 91 A HA -0.362 nan 4.320 nan 0.000 0.219 91 A C 2.057 179.866 177.584 0.376 0.000 1.169 91 A CA 3.100 55.324 52.037 0.311 0.000 0.635 91 A CB -1.029 18.154 19.000 0.306 0.000 0.810 91 A HN 0.098 8.325 8.150 0.130 0.000 0.446 92 E N -1.452 118.876 120.200 0.212 0.000 2.046 92 E HA -0.320 nan 4.350 nan 0.000 0.190 92 E C 2.178 178.845 176.600 0.112 0.000 0.982 92 E CA 3.003 59.529 56.400 0.210 0.000 0.800 92 E CB -0.068 29.707 29.700 0.124 0.000 0.756 92 E HN -0.172 8.147 8.360 0.127 0.117 0.449 93 Q N -0.698 119.061 119.800 -0.068 0.000 2.112 93 Q HA -0.318 nan 4.340 nan 0.000 0.206 93 Q C 2.907 178.914 176.000 0.013 0.000 0.987 93 Q CA 2.631 58.369 55.803 -0.109 0.000 0.858 93 Q CB -0.458 28.124 28.738 -0.260 0.000 0.905 93 Q HN -0.398 7.758 8.270 -0.190 0.000 0.420 94 L N -2.449 118.821 121.223 0.078 0.000 2.046 94 L HA -0.387 nan 4.340 nan 0.000 0.208 94 L C 1.905 178.860 176.870 0.141 0.000 1.077 94 L CA 3.339 58.240 54.840 0.102 0.000 0.747 94 L CB -0.643 41.490 42.059 0.123 0.000 0.896 94 L HN -0.060 8.220 8.230 0.083 0.000 0.432 95 H N -0.297 118.826 119.070 0.088 0.000 2.321 95 H HA -0.343 nan 4.556 nan 0.000 0.300 95 H C 1.359 176.651 175.328 -0.060 0.000 1.087 95 H CA 4.000 60.017 56.048 -0.051 0.000 1.319 95 H CB -0.091 29.450 29.762 -0.368 0.000 1.379 95 H HN -0.795 7.567 8.280 0.321 0.111 0.501 96 A N -1.550 121.306 122.820 0.060 0.000 1.940 96 A HA -0.341 nan 4.320 nan 0.000 0.219 96 A C 1.649 179.209 177.584 -0.039 0.000 1.176 96 A CA 2.768 54.802 52.037 -0.006 0.000 0.631 96 A CB -0.924 18.097 19.000 0.035 0.000 0.814 96 A HN 0.011 8.246 8.150 0.141 0.000 0.446 97 A N -2.553 120.258 122.820 -0.015 0.000 1.898 97 A HA -0.241 nan 4.320 nan 0.000 0.216 97 A C 2.301 179.867 177.584 -0.030 0.000 1.181 97 A CA 2.522 54.553 52.037 -0.009 0.000 0.620 97 A CB -0.107 18.902 19.000 0.014 0.000 0.819 97 A HN -0.310 7.768 8.150 0.007 0.077 0.442 98 M N -3.145 116.419 119.600 -0.059 0.000 2.216 98 M HA -0.153 nan 4.480 nan 0.000 0.264 98 M C 1.359 177.591 176.300 -0.114 0.000 1.080 98 M CA 3.206 58.462 55.300 -0.073 0.000 1.153 98 M CB 0.928 33.484 32.600 -0.073 0.000 1.356 98 M HN -0.555 7.701 8.290 -0.057 0.000 0.432 99 K N -2.586 117.682 120.400 -0.220 0.000 2.994 99 K HA 0.107 nan 4.320 nan 0.000 0.231 99 K C -0.038 176.454 176.600 -0.179 0.000 1.174 99 K CA -1.602 54.537 56.287 -0.247 0.000 1.221 99 K CB -1.744 30.466 32.500 -0.484 0.000 1.166 99 K HN -0.204 7.881 8.250 -0.274 0.000 0.453 100 G N -1.402 107.332 108.800 -0.109 0.000 3.119 100 G HA2 0.212 nan 3.960 nan 0.000 0.206 100 G HA3 0.212 nan 3.960 nan 0.000 0.206 100 G C -1.064 173.808 174.900 -0.045 0.000 1.313 100 G CA -1.331 43.728 45.100 -0.069 0.000 1.010 100 G HN -0.437 7.730 8.290 -0.093 0.067 0.578 101 L N 2.382 123.587 121.223 -0.030 0.000 2.433 101 L HA -0.127 nan 4.340 nan 0.000 0.284 101 L C 0.201 177.060 176.870 -0.018 0.000 1.120 101 L CA 0.563 55.390 54.840 -0.021 0.000 0.879 101 L CB -0.764 41.285 42.059 -0.015 0.000 1.232 101 L HN 0.162 8.375 8.230 -0.028 0.000 0.454 102 G N 4.230 113.020 108.800 -0.017 0.000 2.500 102 G HA2 -0.137 nan 3.960 nan 0.000 0.209 102 G HA3 -0.137 nan 3.960 nan 0.000 0.209 102 G C -2.099 172.796 174.900 -0.009 0.000 1.283 102 G CA -0.786 44.308 45.100 -0.011 0.000 0.960 102 G HN -0.318 7.960 8.290 -0.020 0.000 0.528 103 T N 1.382 115.936 114.554 0.001 0.000 2.952 103 T HA 0.217 nan 4.350 nan 0.000 0.305 103 T C -1.779 172.932 174.700 0.019 0.000 1.064 103 T CA -0.100 62.008 62.100 0.014 0.000 1.008 103 T CB 3.159 72.051 68.868 0.040 0.000 1.078 103 T HN 0.069 8.309 8.240 -0.000 0.000 0.459 104 D N 4.137 124.552 120.400 0.026 0.000 2.479 104 D HA 0.242 nan 4.640 nan 0.000 0.218 104 D C 0.337 176.677 176.300 0.066 0.000 1.131 104 D CA -2.337 51.683 54.000 0.034 0.000 0.916 104 D CB 0.481 41.299 40.800 0.030 0.000 1.022 104 D HN -0.023 8.248 8.370 0.020 0.111 0.515 105 E N 4.933 125.172 120.200 0.065 0.000 2.118 105 E HA -0.371 nan 4.350 nan 0.000 0.195 105 E C 1.789 178.469 176.600 0.134 0.000 0.992 105 E CA 3.468 59.934 56.400 0.110 0.000 0.804 105 E CB -0.012 29.666 29.700 -0.037 0.000 0.741 105 E HN -0.181 8.174 8.360 0.032 0.024 0.458 106 N N -1.813 116.936 118.700 0.081 0.000 2.457 106 N HA -0.132 nan 4.740 nan 0.000 0.180 106 N C 1.143 176.728 175.510 0.124 0.000 1.050 106 N CA 1.769 54.878 53.050 0.098 0.000 0.906 106 N CB 0.250 38.776 38.487 0.066 0.000 0.968 106 N HN -0.530 7.969 8.380 0.054 -0.086 0.445 107 A N 0.645 123.527 122.820 0.103 0.000 1.898 107 A HA -0.111 nan 4.320 nan 0.000 0.214 107 A C 1.484 179.128 177.584 0.100 0.000 1.183 107 A CA 2.645 54.738 52.037 0.095 0.000 0.622 107 A CB -0.481 18.553 19.000 0.057 0.000 0.824 107 A HN -0.655 7.551 8.150 0.087 -0.004 0.444 108 L N -2.293 118.992 121.223 0.103 0.000 2.131 108 L HA -0.400 nan 4.340 nan 0.000 0.210 108 L C 2.219 179.141 176.870 0.087 0.000 1.092 108 L CA 2.942 57.827 54.840 0.075 0.000 0.759 108 L CB -0.427 41.672 42.059 0.066 0.000 0.903 108 L HN -0.713 7.585 8.230 0.113 0.000 0.435 109 I N -0.611 120.053 120.570 0.157 0.000 2.206 109 I HA -0.548 nan 4.170 nan 0.000 0.239 109 I C 1.824 178.016 176.117 0.125 0.000 1.078 109 I CA 4.119 65.505 61.300 0.143 0.000 1.367 109 I CB -0.385 37.729 38.000 0.190 0.000 1.078 109 I HN -0.506 7.806 8.210 0.191 0.013 0.413 110 D N 0.341 120.868 120.400 0.213 0.000 2.170 110 D HA -0.376 nan 4.640 nan 0.000 0.193 110 D C 2.510 178.955 176.300 0.243 0.000 1.004 110 D CA 3.646 57.831 54.000 0.308 0.000 0.860 110 D CB -0.456 40.561 40.800 0.362 0.000 0.931 110 D HN -0.673 7.834 8.370 0.229 0.000 0.448 111 I N -2.529 118.131 120.570 0.151 0.000 2.429 111 I HA -0.257 nan 4.170 nan 0.000 0.247 111 I C 1.831 177.980 176.117 0.053 0.000 1.099 111 I CA 3.264 64.627 61.300 0.104 0.000 1.422 111 I CB 0.482 38.518 38.000 0.060 0.000 1.112 111 I HN -0.553 7.725 8.210 0.132 0.012 0.430 112 L N -1.844 119.387 121.223 0.013 0.000 2.202 112 L HA -0.086 nan 4.340 nan 0.000 0.205 112 L C 1.829 178.679 176.870 -0.034 0.000 1.083 112 L CA 2.626 57.447 54.840 -0.032 0.000 0.790 112 L CB 0.423 42.435 42.059 -0.079 0.000 0.942 112 L HN -0.286 7.955 8.230 0.020 0.000 0.452 113 C N -2.466 116.814 119.300 -0.033 0.000 2.522 113 C HA -0.096 nan 4.460 nan 0.000 0.271 113 C C 0.562 175.512 174.990 -0.068 0.000 1.425 113 C CA 2.519 61.502 59.018 -0.057 0.000 1.751 113 C CB -1.642 26.052 27.740 -0.077 0.000 1.775 113 C HN -0.222 7.999 8.230 -0.014 0.000 0.557 114 T N -5.322 109.208 114.554 -0.041 0.000 3.085 114 T HA 0.078 nan 4.350 nan 0.000 0.264 114 T C -0.289 174.461 174.700 0.084 0.000 1.019 114 T CA -0.661 61.432 62.100 -0.012 0.000 0.910 114 T CB 0.026 68.874 68.868 -0.034 0.000 1.059 114 T HN -0.070 8.126 8.240 -0.002 0.043 0.542 115 Q N 1.645 121.470 119.800 0.042 0.000 2.222 115 Q HA 0.369 nan 4.340 nan 0.000 0.252 115 Q C -0.862 175.097 176.000 -0.068 0.000 0.926 115 Q CA -1.598 54.209 55.803 0.007 0.000 0.899 115 Q CB 2.267 31.004 28.738 -0.003 0.000 1.250 115 Q HN -0.604 7.610 8.270 0.021 0.069 0.441 116 S N 2.462 118.107 115.700 -0.092 0.000 2.634 116 S HA 0.096 nan 4.470 nan 0.000 0.261 116 S C 1.179 175.705 174.600 -0.123 0.000 1.271 116 S CA -0.699 57.415 58.200 -0.143 0.000 0.985 116 S CB 1.773 64.903 63.200 -0.115 0.000 0.968 116 S HN -0.084 8.489 8.310 -0.052 -0.295 0.568 117 N N 2.440 121.067 118.700 -0.123 0.000 2.043 117 N HA -0.355 nan 4.740 nan 0.000 0.193 117 N C 2.117 177.566 175.510 -0.101 0.000 1.037 117 N CA 3.416 56.380 53.050 -0.142 0.000 0.851 117 N CB -0.436 38.028 38.487 -0.039 0.000 1.027 117 N HN 0.420 9.089 8.380 -0.126 -0.364 0.422 118 A N -0.807 122.032 122.820 0.033 0.000 1.933 118 A HA -0.232 nan 4.320 nan 0.000 0.218 118 A C 2.257 179.871 177.584 0.049 0.000 1.175 118 A CA 2.781 54.879 52.037 0.101 0.000 0.628 118 A CB -0.719 18.320 19.000 0.065 0.000 0.814 118 A HN 0.178 8.333 8.150 0.008 0.000 0.444 119 Q N -1.265 118.536 119.800 0.001 0.000 2.119 119 Q HA -0.323 nan 4.340 nan 0.000 0.201 119 Q C 2.565 178.558 176.000 -0.012 0.000 0.972 119 Q CA 2.813 58.621 55.803 0.008 0.000 0.847 119 Q CB -0.065 28.678 28.738 0.007 0.000 0.903 119 Q HN -0.724 7.536 8.270 -0.018 0.000 0.433 120 I N 0.551 121.069 120.570 -0.087 0.000 2.179 120 I HA -0.470 nan 4.170 nan 0.000 0.242 120 I C 2.083 178.134 176.117 -0.109 0.000 1.088 120 I CA 3.074 64.293 61.300 -0.135 0.000 1.357 120 I CB -0.937 36.916 38.000 -0.246 0.000 1.051 120 I HN 0.115 8.256 8.210 -0.115 0.000 0.409 121 H N -1.344 117.725 119.070 -0.002 0.000 2.422 121 H HA -0.275 nan 4.556 nan 0.000 0.298 121 H C 2.373 177.711 175.328 0.017 0.000 1.098 121 H CA 3.454 59.504 56.048 0.004 0.000 1.315 121 H CB -0.459 29.303 29.762 -0.000 0.000 1.382 121 H HN -0.042 8.094 8.280 -0.240 0.000 0.523 122 A N -0.642 122.251 122.820 0.121 0.000 1.898 122 A HA -0.181 nan 4.320 nan 0.000 0.214 122 A C 1.809 179.446 177.584 0.087 0.000 1.183 122 A CA 2.891 54.983 52.037 0.091 0.000 0.622 122 A CB -0.545 18.498 19.000 0.072 0.000 0.824 122 A HN -0.428 7.692 8.150 0.102 0.092 0.444 123 I N -1.306 119.309 120.570 0.075 0.000 2.208 123 I HA -0.679 nan 4.170 nan 0.000 0.245 123 I C 2.021 178.208 176.117 0.116 0.000 1.097 123 I CA 4.374 65.728 61.300 0.090 0.000 1.363 123 I CB -0.340 37.692 38.000 0.054 0.000 1.051 123 I HN 0.009 8.253 8.210 0.057 0.000 0.413 124 K N -1.110 119.338 120.400 0.080 0.000 2.097 124 K HA -0.372 nan 4.320 nan 0.000 0.206 124 K C 2.204 178.892 176.600 0.147 0.000 1.049 124 K CA 3.612 59.950 56.287 0.086 0.000 0.933 124 K CB -0.315 32.222 32.500 0.061 0.000 0.717 124 K HN -0.161 8.123 8.250 0.056 0.000 0.442 125 A N -1.237 121.658 122.820 0.125 0.000 1.897 125 A HA -0.110 nan 4.320 nan 0.000 0.215 125 A C 1.828 179.476 177.584 0.108 0.000 1.181 125 A CA 2.801 54.901 52.037 0.107 0.000 0.620 125 A CB -0.837 18.209 19.000 0.077 0.000 0.821 125 A HN -0.608 7.503 8.150 0.113 0.108 0.443 126 A N -0.955 121.931 122.820 0.110 0.000 1.902 126 A HA -0.252 nan 4.320 nan 0.000 0.217 126 A C 1.523 179.160 177.584 0.089 0.000 1.181 126 A CA 2.900 54.980 52.037 0.072 0.000 0.623 126 A CB -0.735 18.312 19.000 0.079 0.000 0.818 126 A HN -0.060 8.159 8.150 0.115 0.000 0.443 127 F N -0.132 119.851 119.950 0.054 0.000 2.095 127 F HA -0.454 nan 4.527 nan 0.000 0.298 127 F C 1.246 177.111 175.800 0.109 0.000 1.104 127 F CA 3.973 62.063 58.000 0.150 0.000 1.232 127 F CB 0.325 39.431 39.000 0.177 0.000 0.987 127 F HN -0.185 8.321 8.300 0.344 0.000 0.475 128 K N -0.705 119.896 120.400 0.335 0.000 2.097 128 K HA -0.339 nan 4.320 nan 0.000 0.206 128 K C 2.539 179.159 176.600 0.033 0.000 1.049 128 K CA 2.320 58.731 56.287 0.207 0.000 0.933 128 K CB -0.756 31.849 32.500 0.175 0.000 0.717 128 K HN -0.587 7.871 8.250 0.348 0.000 0.442 129 L N -0.837 120.375 121.223 -0.019 0.000 2.044 129 L HA -0.234 nan 4.340 nan 0.000 0.205 129 L C 1.782 178.528 176.870 -0.207 0.000 1.075 129 L CA 3.203 57.992 54.840 -0.085 0.000 0.747 129 L CB 0.204 42.224 42.059 -0.066 0.000 0.903 129 L HN -0.449 7.780 8.230 0.025 0.017 0.435 130 L N -3.003 117.998 121.223 -0.371 0.000 2.093 130 L HA -0.341 nan 4.340 nan 0.000 0.208 130 L C 1.403 177.760 176.870 -0.855 0.000 1.085 130 L CA 2.737 57.147 54.840 -0.716 0.000 0.755 130 L CB 0.560 41.904 42.059 -1.193 0.000 0.904 130 L HN 0.027 8.076 8.230 -0.302 0.000 0.435 131 Y N -7.148 112.928 120.300 -0.373 0.000 2.527 131 Y HA 0.189 nan 4.550 nan 0.000 0.247 131 Y C -0.040 175.733 175.900 -0.211 0.000 1.138 131 Y CA -1.122 56.726 58.100 -0.420 0.000 1.228 131 Y CB 0.469 38.415 38.460 -0.856 0.000 1.252 131 Y HN -0.057 7.941 8.280 -0.471 0.000 0.531 132 K N -0.835 119.548 120.400 -0.028 0.000 3.580 132 K HA -0.411 nan 4.320 nan 0.000 0.288 132 K C -1.042 175.617 176.600 0.099 0.000 1.160 132 K CA 2.108 58.413 56.287 0.030 0.000 1.053 132 K CB -1.118 31.391 32.500 0.016 0.000 1.362 132 K HN 0.080 8.194 8.250 -0.089 0.083 0.436 133 E N -0.707 119.594 120.200 0.168 0.000 2.280 133 E HA 0.052 nan 4.350 nan 0.000 0.261 133 E C -1.643 175.175 176.600 0.364 0.000 1.088 133 E CA -0.948 55.597 56.400 0.243 0.000 0.915 133 E CB 1.531 31.403 29.700 0.287 0.000 1.141 133 E HN -0.529 7.809 8.360 0.155 0.115 0.433 134 D N 0.261 120.820 120.400 0.264 0.000 2.280 134 D HA -0.015 nan 4.640 nan 0.000 0.243 134 D C 0.644 176.980 176.300 0.061 0.000 1.129 134 D CA -0.536 53.574 54.000 0.183 0.000 0.848 134 D CB 1.253 42.109 40.800 0.092 0.000 1.107 134 D HN 0.084 8.576 8.370 0.202 0.000 0.471 135 L N 6.590 127.700 121.223 -0.188 0.000 2.042 135 L HA -0.306 nan 4.340 nan 0.000 0.210 135 L C 0.777 177.447 176.870 -0.332 0.000 1.076 135 L CA 2.976 57.421 54.840 -0.659 0.000 0.749 135 L CB 0.236 41.869 42.059 -0.709 0.000 0.893 135 L HN 0.649 8.858 8.230 -0.036 0.000 0.432 136 E N -2.476 117.619 120.200 -0.176 0.000 2.208 136 E HA -0.369 nan 4.350 nan 0.000 0.193 136 E C 1.928 178.472 176.600 -0.094 0.000 0.988 136 E CA 2.938 59.260 56.400 -0.130 0.000 0.828 136 E CB -0.378 29.273 29.700 -0.083 0.000 0.763 136 E HN -0.484 7.964 8.360 -0.122 -0.162 0.478 137 K N -0.547 119.816 120.400 -0.061 0.000 2.103 137 K HA -0.247 nan 4.320 nan 0.000 0.204 137 K C 2.265 178.847 176.600 -0.032 0.000 1.052 137 K CA 3.208 59.480 56.287 -0.025 0.000 0.945 137 K CB -0.122 32.386 32.500 0.013 0.000 0.722 137 K HN -0.607 7.592 8.250 -0.054 0.019 0.443 138 E N -0.507 119.660 120.200 -0.054 0.000 2.076 138 E HA -0.214 nan 4.350 nan 0.000 0.190 138 E C 2.687 179.236 176.600 -0.086 0.000 0.979 138 E CA 2.697 59.072 56.400 -0.042 0.000 0.807 138 E CB -0.093 29.596 29.700 -0.017 0.000 0.761 138 E HN -0.570 7.627 8.360 -0.084 0.112 0.454 139 I N 0.446 120.930 120.570 -0.143 0.000 2.142 139 I HA -0.384 nan 4.170 nan 0.000 0.240 139 I C 2.370 178.424 176.117 -0.105 0.000 1.078 139 I CA 3.135 64.350 61.300 -0.143 0.000 1.343 139 I CB -0.700 37.188 38.000 -0.188 0.000 1.046 139 I HN 0.422 8.520 8.210 -0.188 0.000 0.405 140 I N -0.556 119.960 120.570 -0.089 0.000 2.315 140 I HA -0.507 nan 4.170 nan 0.000 0.251 140 I C 1.847 177.942 176.117 -0.036 0.000 1.125 140 I CA 4.002 65.266 61.300 -0.059 0.000 1.392 140 I CB -0.388 37.584 38.000 -0.048 0.000 1.065 140 I HN 0.052 8.204 8.210 -0.097 0.000 0.424 141 S N -0.795 114.887 115.700 -0.031 0.000 2.387 141 S HA -0.120 nan 4.470 nan 0.000 0.226 141 S C 1.145 175.735 174.600 -0.016 0.000 1.026 141 S CA 2.783 60.974 58.200 -0.016 0.000 0.972 141 S CB 0.240 63.435 63.200 -0.008 0.000 0.814 141 S HN -0.500 7.693 8.310 -0.036 0.095 0.477 142 E N -2.588 117.598 120.200 -0.025 0.000 2.474 142 E HA 0.146 nan 4.350 nan 0.000 0.195 142 E C 0.005 176.607 176.600 0.004 0.000 1.039 142 E CA 0.322 56.713 56.400 -0.015 0.000 0.881 142 E CB 0.763 30.447 29.700 -0.027 0.000 0.970 142 E HN -0.447 7.890 8.360 -0.038 0.000 0.486 143 T N -3.122 111.431 114.554 -0.001 0.000 2.907 143 T HA 0.233 nan 4.350 nan 0.000 0.290 143 T C -1.766 172.957 174.700 0.039 0.000 1.066 143 T CA -2.466 59.659 62.100 0.043 0.000 1.012 143 T CB 2.432 71.298 68.868 -0.004 0.000 1.184 143 T HN -0.685 7.542 8.240 -0.021 0.000 0.522 144 S N 0.954 116.701 115.700 0.079 0.000 2.627 144 S HA 0.297 nan 4.470 nan 0.000 0.283 144 S C 0.142 174.792 174.600 0.083 0.000 1.127 144 S CA -0.469 57.764 58.200 0.056 0.000 0.863 144 S CB 3.013 66.240 63.200 0.044 0.000 1.121 144 S HN 0.060 8.453 8.310 0.138 0.000 0.479 145 G N 1.642 110.476 108.800 0.057 0.000 2.552 145 G HA2 -0.510 nan 3.960 nan 0.000 0.265 145 G HA3 -0.510 nan 3.960 nan 0.000 0.265 145 G C 0.340 175.287 174.900 0.079 0.000 1.234 145 G CA 0.739 45.878 45.100 0.065 0.000 0.944 145 G HN 0.326 8.639 8.290 0.038 0.000 0.568 146 N N 1.276 120.037 118.700 0.102 0.000 2.166 146 N HA -0.146 nan 4.740 nan 0.000 0.186 146 N C 1.919 177.514 175.510 0.140 0.000 1.019 146 N CA 2.407 55.522 53.050 0.109 0.000 0.856 146 N CB -0.270 38.293 38.487 0.126 0.000 0.993 146 N HN 0.195 8.634 8.380 0.099 0.000 0.426 147 F N 0.771 120.708 119.950 -0.022 0.000 2.075 147 F HA -0.308 nan 4.527 nan 0.000 0.297 147 F C 1.399 177.177 175.800 -0.037 0.000 1.113 147 F CA 2.338 60.315 58.000 -0.039 0.000 1.218 147 F CB -0.204 38.776 39.000 -0.034 0.000 0.984 147 F HN -0.345 8.112 8.300 0.278 0.010 0.472 148 Q N -0.932 118.839 119.800 -0.049 0.000 2.077 148 Q HA -0.504 nan 4.340 nan 0.000 0.206 148 Q C 2.417 178.331 176.000 -0.144 0.000 0.989 148 Q CA 3.758 59.472 55.803 -0.150 0.000 0.853 148 Q CB -0.125 28.584 28.738 -0.048 0.000 0.907 148 Q HN -0.538 7.800 8.270 0.114 0.000 0.418 149 R N -1.868 118.592 120.500 -0.067 0.000 2.096 149 R HA -0.313 nan 4.340 nan 0.000 0.235 149 R C 2.499 178.756 176.300 -0.072 0.000 1.127 149 R CA 3.263 59.333 56.100 -0.050 0.000 0.968 149 R CB -0.210 30.087 30.300 -0.004 0.000 0.861 149 R HN -0.298 7.959 8.270 -0.021 0.000 0.440 150 L N 0.446 121.617 121.223 -0.087 0.000 2.109 150 L HA -0.177 nan 4.340 nan 0.000 0.207 150 L C 1.281 178.055 176.870 -0.159 0.000 1.086 150 L CA 3.288 58.070 54.840 -0.096 0.000 0.760 150 L CB -0.087 41.933 42.059 -0.066 0.000 0.910 150 L HN -0.362 7.753 8.230 -0.064 0.076 0.437 151 L N -2.330 118.728 121.223 -0.275 0.000 2.313 151 L HA -0.273 nan 4.340 nan 0.000 0.214 151 L C 2.282 179.034 176.870 -0.197 0.000 1.119 151 L CA 2.848 57.514 54.840 -0.290 0.000 0.809 151 L CB -0.631 41.156 42.059 -0.452 0.000 0.933 151 L HN -0.229 7.793 8.230 -0.346 0.000 0.449 152 V N 0.730 120.549 119.914 -0.158 0.000 2.379 152 V HA -0.495 nan 4.120 nan 0.000 0.245 152 V C 1.830 177.871 176.094 -0.088 0.000 1.044 152 V CA 4.486 66.719 62.300 -0.112 0.000 1.036 152 V CB -0.858 30.914 31.823 -0.084 0.000 0.664 152 V HN 0.443 8.534 8.190 -0.165 0.000 0.453 153 S N -0.381 115.273 115.700 -0.077 0.000 2.374 153 S HA -0.325 nan 4.470 nan 0.000 0.227 153 S C 2.431 176.991 174.600 -0.066 0.000 1.037 153 S CA 3.375 61.541 58.200 -0.056 0.000 1.024 153 S CB -0.316 62.858 63.200 -0.043 0.000 0.861 153 S HN -0.361 7.900 8.310 -0.081 0.000 0.456 154 M N 1.112 120.660 119.600 -0.086 0.000 2.117 154 M HA -0.253 nan 4.480 nan 0.000 0.262 154 M C 1.830 178.063 176.300 -0.111 0.000 1.065 154 M CA 1.440 56.684 55.300 -0.093 0.000 1.114 154 M CB -0.855 31.683 32.600 -0.102 0.000 1.361 154 M HN -0.248 7.983 8.290 -0.098 0.000 0.408 155 L N -3.541 117.614 121.223 -0.114 0.000 2.633 155 L HA -0.294 nan 4.340 nan 0.000 0.235 155 L C 1.460 178.274 176.870 -0.093 0.000 1.163 155 L CA 1.724 56.495 54.840 -0.115 0.000 0.859 155 L CB -1.415 40.575 42.059 -0.113 0.000 0.973 155 L HN -0.330 7.757 8.230 -0.118 0.072 0.451 156 Q N -1.846 117.910 119.800 -0.074 0.000 2.424 156 Q HA -0.046 nan 4.340 nan 0.000 0.204 156 Q C 1.428 177.408 176.000 -0.033 0.000 0.933 156 Q CA -0.818 54.970 55.803 -0.025 0.000 0.929 156 Q CB -0.382 28.349 28.738 -0.011 0.000 1.037 156 Q HN -0.644 7.408 8.270 -0.078 0.172 0.511 157 G N -0.483 108.207 108.800 -0.184 0.000 2.395 157 G HA2 -0.326 nan 3.960 nan 0.000 0.300 157 G HA3 -0.326 nan 3.960 nan 0.000 0.300 157 G C -0.068 174.816 174.900 -0.027 0.000 0.998 157 G CA 0.788 45.720 45.100 -0.279 0.000 1.046 157 G HN -0.440 7.695 8.290 -0.184 0.044 0.513 158 G N -2.355 106.433 108.800 -0.020 0.000 4.044 158 G HA2 0.111 nan 3.960 nan 0.000 0.297 158 G HA3 0.111 nan 3.960 nan 0.000 0.297 158 G C -1.094 173.806 174.900 -0.000 0.000 1.101 158 G CA -1.189 43.918 45.100 0.011 0.000 0.884 158 G HN 0.245 8.509 8.290 -0.044 0.000 0.538 159 R N 0.536 121.028 120.500 -0.013 0.000 2.490 159 R HA -0.106 nan 4.340 nan 0.000 0.280 159 R C -0.050 176.248 176.300 -0.003 0.000 1.077 159 R CA 0.204 56.301 56.100 -0.006 0.000 1.065 159 R CB 0.808 31.096 30.300 -0.020 0.000 1.003 159 R HN -0.821 7.694 8.270 -0.029 -0.263 0.470 160 K N 7.979 128.382 120.400 0.006 0.000 2.155 160 K HA -0.012 nan 4.320 nan 0.000 0.240 160 K C 0.332 176.933 176.600 0.002 0.000 1.193 160 K CA -0.309 55.982 56.287 0.005 0.000 1.104 160 K CB -0.723 31.782 32.500 0.009 0.000 1.558 160 K HN 0.522 8.672 8.250 0.011 0.106 0.313 161 E N 3.552 123.744 120.200 -0.013 0.000 2.267 161 E HA -0.306 nan 4.350 nan 0.000 0.197 161 E C 0.066 176.659 176.600 -0.012 0.000 0.998 161 E CA 2.485 58.868 56.400 -0.028 0.000 0.830 161 E CB -0.137 29.530 29.700 -0.056 0.000 0.751 161 E HN -0.184 8.128 8.360 -0.016 0.039 0.491 162 D N -5.039 115.359 120.400 -0.003 0.000 2.358 162 D HA 0.001 nan 4.640 nan 0.000 0.224 162 D C -0.669 175.637 176.300 0.009 0.000 1.123 162 D CA -1.176 52.825 54.000 0.002 0.000 0.833 162 D CB -0.880 39.921 40.800 0.002 0.000 0.946 162 D HN -0.206 8.124 8.370 -0.002 0.039 0.505 163 E N 2.154 122.362 120.200 0.013 0.000 2.290 163 E HA 0.242 nan 4.350 nan 0.000 0.277 163 E C -2.009 174.604 176.600 0.022 0.000 1.035 163 E CA -2.086 54.327 56.400 0.022 0.000 0.873 163 E CB 1.003 30.718 29.700 0.025 0.000 1.029 163 E HN -0.522 7.675 8.360 0.011 0.170 0.419 164 P HA 0.109 nan 4.420 nan 0.000 0.286 164 P C -1.538 175.772 177.300 0.017 0.000 1.261 164 P CA -0.827 62.282 63.100 0.016 0.000 0.821 164 P CB 1.085 32.791 31.700 0.011 0.000 1.013 165 V N 0.896 120.812 119.914 0.004 0.000 2.452 165 V HA -0.188 nan 4.120 nan 0.000 0.286 165 V C -0.605 175.481 176.094 -0.014 0.000 0.995 165 V CA 0.822 63.121 62.300 -0.002 0.000 1.116 165 V CB -1.187 30.630 31.823 -0.010 0.000 0.954 165 V HN 0.166 8.356 8.190 0.001 0.000 0.473 166 N N 6.758 125.449 118.700 -0.015 0.000 2.491 166 N HA 0.117 nan 4.740 nan 0.000 0.274 166 N C -0.381 175.089 175.510 -0.067 0.000 1.023 166 N CA -0.675 52.329 53.050 -0.077 0.000 0.902 166 N CB 2.883 41.285 38.487 -0.141 0.000 1.267 166 N HN -0.210 8.177 8.380 0.011 0.000 0.503 167 A N 7.678 130.464 122.820 -0.057 0.000 1.858 167 A HA -0.264 nan 4.320 nan 0.000 0.216 167 A C 1.368 178.936 177.584 -0.026 0.000 1.190 167 A CA 3.495 55.521 52.037 -0.018 0.000 0.617 167 A CB -0.586 18.411 19.000 -0.005 0.000 0.827 167 A HN 0.787 8.901 8.150 -0.061 0.000 0.443 168 A N -1.044 121.727 122.820 -0.082 0.000 1.915 168 A HA -0.288 nan 4.320 nan 0.000 0.220 168 A C 2.579 180.184 177.584 0.035 0.000 1.198 168 A CA 2.996 54.996 52.037 -0.062 0.000 0.647 168 A CB -1.025 17.895 19.000 -0.133 0.000 0.825 168 A HN 0.392 8.478 8.150 -0.106 0.000 0.456 169 H N -1.935 117.140 119.070 0.008 0.000 2.333 169 H HA -0.192 nan 4.556 nan 0.000 0.302 169 H C 2.453 177.787 175.328 0.009 0.000 1.075 169 H CA 0.932 56.984 56.048 0.006 0.000 1.348 169 H CB -0.495 29.268 29.762 0.002 0.000 1.393 169 H HN 0.083 8.552 8.280 -0.253 -0.341 0.509 170 A N -1.080 121.815 122.820 0.126 0.000 1.948 170 A HA -0.393 nan 4.320 nan 0.000 0.220 170 A C 2.022 179.654 177.584 0.080 0.000 1.177 170 A CA 3.168 55.251 52.037 0.077 0.000 0.636 170 A CB -0.986 18.047 19.000 0.055 0.000 0.815 170 A HN -0.007 8.225 8.150 0.101 -0.022 0.449 171 A N -2.198 120.666 122.820 0.073 0.000 1.897 171 A HA -0.265 nan 4.320 nan 0.000 0.215 171 A C 2.276 179.894 177.584 0.057 0.000 1.181 171 A CA 2.974 55.044 52.037 0.056 0.000 0.620 171 A CB -0.683 18.337 19.000 0.034 0.000 0.821 171 A HN 0.346 8.531 8.150 0.068 0.006 0.443 172 E N -1.013 119.231 120.200 0.073 0.000 2.110 172 E HA -0.401 nan 4.350 nan 0.000 0.193 172 E C 2.521 179.152 176.600 0.052 0.000 0.988 172 E CA 3.461 59.897 56.400 0.061 0.000 0.804 172 E CB -0.121 29.622 29.700 0.072 0.000 0.745 172 E HN -0.296 8.058 8.360 0.095 0.063 0.458 173 D N -0.808 119.627 120.400 0.058 0.000 2.213 173 D HA -0.072 nan 4.640 nan 0.000 0.205 173 D C 2.001 178.345 176.300 0.073 0.000 0.961 173 D CA 2.750 56.775 54.000 0.042 0.000 0.853 173 D CB -0.415 40.401 40.800 0.028 0.000 0.967 173 D HN 0.137 8.551 8.370 0.072 0.000 0.496 174 A N 0.021 122.912 122.820 0.119 0.000 1.883 174 A HA -0.269 nan 4.320 nan 0.000 0.217 174 A C 1.848 179.577 177.584 0.243 0.000 1.186 174 A CA 3.248 55.423 52.037 0.231 0.000 0.624 174 A CB -0.761 18.364 19.000 0.209 0.000 0.822 174 A HN 0.218 8.320 8.150 0.100 0.107 0.444 175 A N -2.618 120.276 122.820 0.122 0.000 1.940 175 A HA -0.314 nan 4.320 nan 0.000 0.219 175 A C 1.779 179.446 177.584 0.138 0.000 1.176 175 A CA 2.880 54.975 52.037 0.097 0.000 0.631 175 A CB -0.723 18.295 19.000 0.031 0.000 0.814 175 A HN -0.067 8.133 8.150 0.085 0.000 0.446 176 A N -1.447 121.422 122.820 0.081 0.000 1.930 176 A HA -0.253 nan 4.320 nan 0.000 0.217 176 A C 2.244 179.821 177.584 -0.011 0.000 1.175 176 A CA 2.820 54.878 52.037 0.035 0.000 0.627 176 A CB -0.683 18.316 19.000 -0.001 0.000 0.815 176 A HN -0.384 7.724 8.150 0.067 0.082 0.443 177 I N -1.624 118.928 120.570 -0.030 0.000 2.439 177 I HA -0.480 nan 4.170 nan 0.000 0.251 177 I C 1.160 177.277 176.117 -0.001 0.000 1.139 177 I CA 3.532 64.680 61.300 -0.253 0.000 1.438 177 I CB 0.015 37.832 38.000 -0.304 0.000 1.085 177 I HN -0.054 8.181 8.210 0.041 0.000 0.427 178 Y N 0.765 121.168 120.300 0.173 0.000 2.133 178 Y HA -0.575 nan 4.550 nan 0.000 0.287 178 Y C 1.947 177.908 175.900 0.101 0.000 1.134 178 Y CA 4.531 62.767 58.100 0.227 0.000 1.133 178 Y CB 0.178 38.685 38.460 0.078 0.000 0.987 178 Y HN -0.141 8.287 8.280 0.406 0.096 0.502 179 Q N -1.997 117.906 119.800 0.171 0.000 2.181 179 Q HA -0.393 nan 4.340 nan 0.000 0.205 179 Q C 1.925 177.926 176.000 0.001 0.000 0.980 179 Q CA 2.602 58.449 55.803 0.073 0.000 0.862 179 Q CB -0.784 28.012 28.738 0.097 0.000 0.905 179 Q HN -0.275 8.156 8.270 0.269 0.000 0.429 180 A N -2.969 119.847 122.820 -0.006 0.000 1.968 180 A HA -0.095 nan 4.320 nan 0.000 0.217 180 A C 0.880 178.553 177.584 0.147 0.000 1.169 180 A CA 1.736 53.795 52.037 0.037 0.000 0.638 180 A CB 0.167 19.127 19.000 -0.067 0.000 0.812 180 A HN -0.229 7.794 8.150 -0.026 0.112 0.446 181 G N -2.320 106.563 108.800 0.138 0.000 2.601 181 G HA2 0.024 nan 3.960 nan 0.000 0.214 181 G HA3 0.024 nan 3.960 nan 0.000 0.214 181 G C 1.175 176.035 174.900 -0.067 0.000 2.067 181 G CA 0.342 45.547 45.100 0.175 0.000 0.774 181 G HN -0.604 7.578 8.290 0.036 0.129 0.729 182 E N 2.482 122.572 120.200 -0.184 0.000 2.070 182 E HA -0.384 nan 4.350 nan 0.000 0.197 182 E C 3.106 179.483 176.600 -0.371 0.000 1.004 182 E CA 2.120 58.316 56.400 -0.339 0.000 0.805 182 E CB 0.104 29.451 29.700 -0.588 0.000 0.744 182 E HN 0.153 8.452 8.360 -0.101 0.000 0.451 183 G N -2.341 106.163 108.800 -0.493 0.000 3.135 183 G HA2 -0.181 nan 3.960 nan 0.000 0.208 183 G HA3 -0.181 nan 3.960 nan 0.000 0.208 183 G C -1.503 173.360 174.900 -0.062 0.000 1.212 183 G CA 0.271 45.265 45.100 -0.176 0.000 0.928 183 G HN -0.156 7.616 8.290 -0.690 0.104 0.500 184 Q N -3.300 116.455 119.800 -0.075 0.000 2.594 184 Q HA 0.004 nan 4.340 nan 0.000 0.278 184 Q C -1.253 174.716 176.000 -0.052 0.000 0.961 184 Q CA -1.081 54.697 55.803 -0.041 0.000 0.844 184 Q CB 1.587 30.311 28.738 -0.023 0.000 1.475 184 Q HN -0.305 7.787 8.270 -0.110 0.112 0.389 185 I N 0.160 120.706 120.570 -0.041 0.000 2.058 185 I HA -0.261 nan 4.170 nan 0.000 0.235 185 I C 0.985 177.064 176.117 -0.063 0.000 1.053 185 I CA 2.041 63.313 61.300 -0.046 0.000 1.313 185 I CB -0.539 37.441 38.000 -0.033 0.000 1.039 185 I HN 0.567 8.759 8.210 -0.029 0.000 0.396 186 G N -1.664 107.103 108.800 -0.054 0.000 2.393 186 G HA2 -0.136 nan 3.960 nan 0.000 0.268 186 G HA3 -0.136 nan 3.960 nan 0.000 0.268 186 G C -1.770 173.072 174.900 -0.096 0.000 1.472 186 G CA 0.062 45.119 45.100 -0.071 0.000 1.059 186 G HN 0.088 8.354 8.290 -0.040 0.000 0.555 187 T N 0.070 114.567 114.554 -0.096 0.000 3.109 187 T HA 0.139 nan 4.350 nan 0.000 0.311 187 T C -1.675 173.038 174.700 0.023 0.000 1.011 187 T CA -0.822 61.223 62.100 -0.092 0.000 1.026 187 T CB 2.672 71.317 68.868 -0.372 0.000 1.047 187 T HN -0.316 7.878 8.240 -0.078 0.000 0.448 188 D N 5.007 125.478 120.400 0.119 0.000 2.393 188 D HA 0.100 nan 4.640 nan 0.000 0.232 188 D C 0.411 176.881 176.300 0.283 0.000 1.192 188 D CA -1.595 52.486 54.000 0.136 0.000 0.882 188 D CB 1.035 41.891 40.800 0.093 0.000 1.038 188 D HN 0.098 8.437 8.370 0.141 0.116 0.499 189 E N 6.101 126.464 120.200 0.272 0.000 2.150 189 E HA -0.301 nan 4.350 nan 0.000 0.193 189 E C 1.685 178.476 176.600 0.318 0.000 0.985 189 E CA 3.487 60.136 56.400 0.415 0.000 0.814 189 E CB 0.010 29.912 29.700 0.337 0.000 0.752 189 E HN -0.006 8.459 8.360 0.175 0.000 0.466 190 S N 0.085 115.897 115.700 0.186 0.000 2.380 190 S HA -0.368 nan 4.470 nan 0.000 0.229 190 S C 1.759 176.424 174.600 0.109 0.000 1.043 190 S CA 3.893 62.164 58.200 0.119 0.000 1.038 190 S CB -0.324 62.920 63.200 0.074 0.000 0.872 190 S HN -0.253 8.242 8.310 0.162 -0.088 0.456 191 R N 0.728 121.288 120.500 0.101 0.000 2.115 191 R HA -0.194 nan 4.340 nan 0.000 0.230 191 R C 2.180 178.470 176.300 -0.017 0.000 1.111 191 R CA 2.192 58.298 56.100 0.011 0.000 0.976 191 R CB -0.680 29.585 30.300 -0.059 0.000 0.870 191 R HN -0.612 7.883 8.270 0.119 -0.153 0.445 192 F N -1.345 118.662 119.950 0.095 0.000 2.163 192 F HA -0.292 nan 4.527 nan 0.000 0.297 192 F C 2.139 177.940 175.800 0.002 0.000 1.094 192 F CA 3.822 61.862 58.000 0.068 0.000 1.290 192 F CB -0.275 38.805 39.000 0.133 0.000 1.017 192 F HN -0.578 7.908 8.300 0.463 0.092 0.483 193 N N -0.311 118.512 118.700 0.204 0.000 2.043 193 N HA -0.420 nan 4.740 nan 0.000 0.193 193 N C 1.876 177.419 175.510 0.054 0.000 1.037 193 N CA 3.719 56.819 53.050 0.084 0.000 0.851 193 N CB 0.144 38.674 38.487 0.072 0.000 1.027 193 N HN -0.017 8.527 8.380 0.274 0.000 0.422 194 A N -0.779 122.072 122.820 0.051 0.000 1.865 194 A HA -0.285 nan 4.320 nan 0.000 0.217 194 A C 2.073 179.668 177.584 0.018 0.000 1.191 194 A CA 3.325 55.377 52.037 0.025 0.000 0.623 194 A CB -0.565 18.445 19.000 0.017 0.000 0.826 194 A HN 0.174 8.365 8.150 0.069 0.000 0.444 195 V N -1.371 118.550 119.914 0.012 0.000 2.379 195 V HA -0.311 nan 4.120 nan 0.000 0.245 195 V C 2.086 178.202 176.094 0.036 0.000 1.044 195 V CA 4.082 66.388 62.300 0.010 0.000 1.036 195 V CB -0.641 31.173 31.823 -0.014 0.000 0.664 195 V HN -0.576 7.618 8.190 0.008 0.000 0.453 196 L N -1.645 119.613 121.223 0.058 0.000 2.291 196 L HA -0.237 nan 4.340 nan 0.000 0.214 196 L C 1.500 178.404 176.870 0.057 0.000 1.120 196 L CA 2.350 57.234 54.840 0.072 0.000 0.799 196 L CB -1.010 41.093 42.059 0.073 0.000 0.925 196 L HN -0.480 7.788 8.230 0.063 0.000 0.446 197 A N -2.075 120.768 122.820 0.039 0.000 1.984 197 A HA -0.067 nan 4.320 nan 0.000 0.214 197 A C 1.069 178.671 177.584 0.031 0.000 1.173 197 A CA 2.904 54.959 52.037 0.030 0.000 0.673 197 A CB -0.037 18.970 19.000 0.011 0.000 0.830 197 A HN -0.062 8.088 8.150 0.036 0.022 0.453 198 T N -6.709 107.861 114.554 0.027 0.000 3.037 198 T HA 0.141 nan 4.350 nan 0.000 0.252 198 T C 0.775 175.491 174.700 0.028 0.000 1.073 198 T CA 0.549 62.661 62.100 0.021 0.000 1.091 198 T CB 0.706 69.579 68.868 0.009 0.000 0.935 198 T HN -0.482 7.772 8.240 0.025 0.000 0.488 199 R N 1.940 122.460 120.500 0.034 0.000 2.490 199 R HA 0.380 nan 4.340 nan 0.000 0.278 199 R C 0.056 176.393 176.300 0.061 0.000 1.069 199 R CA -3.038 53.079 56.100 0.028 0.000 1.080 199 R CB 0.238 30.539 30.300 0.002 0.000 1.030 199 R HN -0.585 7.708 8.270 0.038 0.000 0.491 200 S N 2.498 118.229 115.700 0.053 0.000 2.569 200 S HA -0.147 nan 4.470 nan 0.000 0.274 200 S C 1.030 175.729 174.600 0.165 0.000 1.353 200 S CA 0.632 58.881 58.200 0.082 0.000 1.023 200 S CB 0.951 64.177 63.200 0.044 0.000 0.876 200 S HN -0.163 8.376 8.310 0.033 -0.209 0.540 201 Y N 3.166 123.444 120.300 -0.037 0.000 2.165 201 Y HA -0.217 nan 4.550 nan 0.000 0.286 201 Y C 0.068 175.940 175.900 -0.046 0.000 1.155 201 Y CA 3.630 61.706 58.100 -0.041 0.000 1.164 201 Y CB -3.079 35.373 38.460 -0.014 0.000 0.978 201 Y HN 0.875 9.302 8.280 0.245 0.000 0.513 202 P HA -0.281 nan 4.420 nan 0.000 0.215 202 P C 1.448 178.751 177.300 0.006 0.000 1.157 202 P CA 3.227 66.357 63.100 0.050 0.000 0.868 202 P CB -0.327 31.392 31.700 0.032 0.000 0.788 203 Q N -1.991 117.805 119.800 -0.008 0.000 2.167 203 Q HA -0.197 nan 4.340 nan 0.000 0.202 203 Q C 2.388 178.303 176.000 -0.142 0.000 0.970 203 Q CA 2.392 58.172 55.803 -0.038 0.000 0.855 203 Q CB -0.580 28.155 28.738 -0.005 0.000 0.911 203 Q HN -0.550 7.731 8.270 0.018 0.000 0.438 204 L N -0.251 120.835 121.223 -0.228 0.000 2.093 204 L HA -0.409 nan 4.340 nan 0.000 0.208 204 L C 1.746 178.011 176.870 -1.009 0.000 1.085 204 L CA 3.172 57.658 54.840 -0.589 0.000 0.755 204 L CB -0.471 41.276 42.059 -0.519 0.000 0.904 204 L HN 0.279 8.352 8.230 -0.121 0.084 0.435 205 H N -0.460 118.262 119.070 -0.580 0.000 2.352 205 H HA -0.418 nan 4.556 nan 0.000 0.299 205 H C 2.419 177.610 175.328 -0.228 0.000 1.097 205 H CA 4.780 60.588 56.048 -0.399 0.000 1.311 205 H CB 0.242 29.914 29.762 -0.150 0.000 1.377 205 H HN -0.187 7.881 8.280 -0.230 0.073 0.504 206 Q N -0.752 119.036 119.800 -0.020 0.000 2.124 206 Q HA -0.232 nan 4.340 nan 0.000 0.202 206 Q C 2.518 178.549 176.000 0.052 0.000 0.977 206 Q CA 2.377 58.212 55.803 0.053 0.000 0.850 206 Q CB -0.715 28.037 28.738 0.023 0.000 0.901 206 Q HN -0.601 7.645 8.270 -0.039 0.000 0.429 207 I N 0.180 120.696 120.570 -0.091 0.000 2.286 207 I HA -0.511 nan 4.170 nan 0.000 0.248 207 I C 1.871 178.088 176.117 0.167 0.000 1.115 207 I CA 4.019 65.317 61.300 -0.004 0.000 1.392 207 I CB -0.264 37.684 38.000 -0.087 0.000 1.065 207 I HN -0.299 7.705 8.210 -0.213 0.078 0.418 208 F N -1.743 118.226 119.950 0.032 0.000 2.259 208 F HA -0.313 nan 4.527 nan 0.000 0.298 208 F C 2.308 178.177 175.800 0.115 0.000 1.088 208 F CA 0.929 58.938 58.000 0.015 0.000 1.358 208 F CB -1.643 37.272 39.000 -0.143 0.000 1.040 208 F HN -0.252 7.707 8.300 -0.417 0.091 0.505 209 H N 0.760 119.952 119.070 0.203 0.000 2.293 209 H HA -0.340 nan 4.556 nan 0.000 0.300 209 H C 2.738 178.151 175.328 0.141 0.000 1.082 209 H CA 4.171 60.314 56.048 0.159 0.000 1.308 209 H CB 0.562 30.407 29.762 0.138 0.000 1.375 209 H HN -0.451 8.020 8.280 0.325 0.004 0.495 210 E N -1.077 119.175 120.200 0.086 0.000 2.160 210 E HA -0.415 nan 4.350 nan 0.000 0.195 210 E C 2.079 178.691 176.600 0.020 0.000 0.991 210 E CA 2.530 58.928 56.400 -0.003 0.000 0.810 210 E CB -0.737 29.011 29.700 0.080 0.000 0.742 210 E HN -0.063 8.357 8.360 0.209 0.066 0.466 211 Y N -0.472 119.841 120.300 0.021 0.000 2.293 211 Y HA -0.330 nan 4.550 nan 0.000 0.291 211 Y C 1.166 177.075 175.900 0.016 0.000 1.137 211 Y CA 3.190 61.322 58.100 0.052 0.000 1.202 211 Y CB 0.342 38.882 38.460 0.133 0.000 0.990 211 Y HN 0.093 8.464 8.280 0.312 0.095 0.537 212 S N -1.933 113.815 115.700 0.080 0.000 2.461 212 S HA -0.177 nan 4.470 nan 0.000 0.228 212 S C 1.156 175.688 174.600 -0.113 0.000 1.005 212 S CA 2.783 60.982 58.200 -0.001 0.000 0.942 212 S CB -0.485 62.746 63.200 0.051 0.000 0.776 212 S HN -0.374 7.896 8.310 0.123 0.114 0.514 213 K N 0.935 121.229 120.400 -0.175 0.000 2.217 213 K HA -0.116 nan 4.320 nan 0.000 0.202 213 K C 1.024 177.503 176.600 -0.202 0.000 1.051 213 K CA 2.140 58.320 56.287 -0.178 0.000 0.952 213 K CB 0.196 32.578 32.500 -0.196 0.000 0.736 213 K HN -0.460 7.653 8.250 -0.194 0.021 0.453 214 I N -8.032 112.367 120.570 -0.286 0.000 3.462 214 I HA 0.101 nan 4.170 nan 0.000 0.290 214 I C 0.142 175.976 176.117 -0.472 0.000 1.236 214 I CA 0.007 61.068 61.300 -0.399 0.000 1.418 214 I CB 0.795 38.489 38.000 -0.510 0.000 1.102 214 I HN -0.841 7.060 8.210 -0.293 0.133 0.441 215 S N -0.325 115.128 115.700 -0.412 0.000 2.607 215 S HA 0.196 nan 4.470 nan 0.000 0.303 215 S C -0.133 174.404 174.600 -0.106 0.000 1.086 215 S CA -1.804 56.250 58.200 -0.243 0.000 0.995 215 S CB 1.419 64.415 63.200 -0.342 0.000 1.084 215 S HN -0.497 7.596 8.310 -0.360 0.000 0.507 216 N N 1.375 120.067 118.700 -0.012 0.000 2.373 216 N HA 0.089 nan 4.740 nan 0.000 0.181 216 N C -0.261 175.273 175.510 0.039 0.000 1.082 216 N CA 0.564 53.616 53.050 0.004 0.000 0.885 216 N CB 0.456 38.949 38.487 0.010 0.000 0.977 216 N HN 0.467 8.870 8.380 0.037 0.000 0.462 217 K N -0.057 120.392 120.400 0.081 0.000 2.118 217 K HA 0.194 nan 4.320 nan 0.000 0.254 217 K C -0.138 176.581 176.600 0.198 0.000 0.961 217 K CA -0.699 55.661 56.287 0.122 0.000 0.876 217 K CB 2.114 34.698 32.500 0.140 0.000 1.077 217 K HN -0.500 7.742 8.250 0.083 0.058 0.440 218 T N -1.818 112.831 114.554 0.159 0.000 2.828 218 T HA 0.153 nan 4.350 nan 0.000 0.290 218 T C 1.345 176.141 174.700 0.161 0.000 1.019 218 T CA -1.112 61.089 62.100 0.169 0.000 1.031 218 T CB 1.437 70.340 68.868 0.058 0.000 1.001 218 T HN -0.033 8.517 8.240 0.103 -0.247 0.531 219 I N 1.682 122.260 120.570 0.013 0.000 2.335 219 I HA -0.360 nan 4.170 nan 0.000 0.251 219 I C 1.390 177.382 176.117 -0.209 0.000 1.129 219 I CA 1.915 63.034 61.300 -0.301 0.000 1.402 219 I CB -0.205 37.457 38.000 -0.565 0.000 1.069 219 I HN 0.457 8.704 8.210 0.062 0.000 0.424 220 L N -2.313 118.798 121.223 -0.185 0.000 2.012 220 L HA -0.484 nan 4.340 nan 0.000 0.210 220 L C 2.137 178.972 176.870 -0.058 0.000 1.073 220 L CA 3.994 58.754 54.840 -0.134 0.000 0.748 220 L CB -0.524 41.468 42.059 -0.112 0.000 0.891 220 L HN -0.240 7.867 8.230 -0.191 0.009 0.431 221 Q N -1.489 118.304 119.800 -0.012 0.000 2.050 221 Q HA -0.433 nan 4.340 nan 0.000 0.202 221 Q C 2.441 178.458 176.000 0.027 0.000 0.980 221 Q CA 3.236 59.048 55.803 0.014 0.000 0.840 221 Q CB -0.158 28.604 28.738 0.040 0.000 0.898 221 Q HN -0.579 7.608 8.270 -0.003 0.081 0.424 222 A N 0.074 122.938 122.820 0.072 0.000 1.908 222 A HA -0.299 nan 4.320 nan 0.000 0.218 222 A C 2.081 179.679 177.584 0.024 0.000 1.181 222 A CA 3.153 55.247 52.037 0.094 0.000 0.627 222 A CB -0.795 18.335 19.000 0.216 0.000 0.818 222 A HN 0.247 8.455 8.150 0.097 0.000 0.445 223 I N -1.660 118.913 120.570 0.004 0.000 2.226 223 I HA -0.575 nan 4.170 nan 0.000 0.245 223 I C 2.093 178.236 176.117 0.044 0.000 1.100 223 I CA 4.342 65.658 61.300 0.027 0.000 1.374 223 I CB -0.318 37.637 38.000 -0.076 0.000 1.057 223 I HN 0.294 8.493 8.210 -0.018 0.000 0.413 224 E N -0.890 119.305 120.200 -0.008 0.000 2.160 224 E HA -0.371 nan 4.350 nan 0.000 0.195 224 E C 2.635 179.222 176.600 -0.023 0.000 0.991 224 E CA 3.179 59.571 56.400 -0.015 0.000 0.810 224 E CB -0.636 29.051 29.700 -0.021 0.000 0.742 224 E HN 0.170 8.411 8.360 -0.022 0.106 0.466 225 N N -1.619 117.059 118.700 -0.037 0.000 2.436 225 N HA -0.012 nan 4.740 nan 0.000 0.178 225 N C 1.616 177.047 175.510 -0.133 0.000 1.026 225 N CA 2.002 55.013 53.050 -0.064 0.000 0.880 225 N CB 0.671 39.130 38.487 -0.048 0.000 1.061 225 N HN -0.272 7.954 8.380 -0.027 0.138 0.434 226 E N -1.740 118.331 120.200 -0.215 0.000 2.285 226 E HA -0.035 nan 4.350 nan 0.000 0.194 226 E C -0.002 176.171 176.600 -0.711 0.000 0.997 226 E CA 1.631 57.753 56.400 -0.463 0.000 0.845 226 E CB 1.001 30.341 29.700 -0.600 0.000 0.782 226 E HN -0.138 8.126 8.360 -0.160 0.000 0.491 227 F N -1.407 118.414 119.950 -0.215 0.000 2.538 227 F HA 0.195 nan 4.527 nan 0.000 0.325 227 F C -1.659 174.056 175.800 -0.143 0.000 1.066 227 F CA -0.664 57.218 58.000 -0.198 0.000 0.946 227 F CB 2.714 41.563 39.000 -0.252 0.000 1.199 227 F HN -0.369 7.826 8.300 -0.105 0.042 0.473 228 S N 0.327 116.080 115.700 0.088 0.000 2.566 228 S HA 0.260 nan 4.470 nan 0.000 0.298 228 S C 0.175 174.759 174.600 -0.026 0.000 1.083 228 S CA -1.440 56.764 58.200 0.006 0.000 0.978 228 S CB 2.410 65.595 63.200 -0.025 0.000 1.073 228 S HN 0.188 8.583 8.310 0.142 0.000 0.491 229 G N 4.795 113.555 108.800 -0.066 0.000 2.582 229 G HA2 -0.514 nan 3.960 nan 0.000 0.288 229 G HA3 -0.514 nan 3.960 nan 0.000 0.288 229 G C 0.097 174.880 174.900 -0.195 0.000 1.247 229 G CA 0.746 45.772 45.100 -0.122 0.000 0.972 229 G HN 0.219 8.475 8.290 -0.056 0.000 0.557 230 D N 1.833 122.034 120.400 -0.332 0.000 2.177 230 D HA -0.300 nan 4.640 nan 0.000 0.189 230 D C 2.092 178.085 176.300 -0.511 0.000 1.002 230 D CA 3.286 56.888 54.000 -0.664 0.000 0.845 230 D CB -0.289 39.838 40.800 -1.122 0.000 0.960 230 D HN 0.163 8.351 8.370 -0.302 0.000 0.447 231 I N -0.365 120.045 120.570 -0.266 0.000 2.286 231 I HA -0.372 nan 4.170 nan 0.000 0.248 231 I C 1.103 177.094 176.117 -0.210 0.000 1.115 231 I CA 2.196 63.444 61.300 -0.085 0.000 1.392 231 I CB -0.012 37.977 38.000 -0.018 0.000 1.065 231 I HN -0.064 8.000 8.210 -0.243 0.000 0.418 232 K N -0.601 119.703 120.400 -0.159 0.000 2.103 232 K HA -0.424 nan 4.320 nan 0.000 0.207 232 K C 2.452 178.970 176.600 -0.137 0.000 1.048 232 K CA 3.574 59.778 56.287 -0.138 0.000 0.930 232 K CB -0.795 31.693 32.500 -0.020 0.000 0.716 232 K HN -0.330 7.859 8.250 -0.102 0.000 0.444 233 N N -1.435 117.194 118.700 -0.118 0.000 2.290 233 N HA -0.150 nan 4.740 nan 0.000 0.179 233 N C 2.397 177.891 175.510 -0.028 0.000 1.016 233 N CA 2.743 55.754 53.050 -0.065 0.000 0.871 233 N CB 0.031 38.481 38.487 -0.061 0.000 0.987 233 N HN -0.087 8.094 8.380 -0.147 0.111 0.431 234 G N 1.554 110.354 108.800 -0.000 0.000 2.514 234 G HA2 -0.341 nan 3.960 nan 0.000 0.217 234 G HA3 -0.341 nan 3.960 nan 0.000 0.217 234 G C 0.855 175.716 174.900 -0.065 0.000 1.198 234 G CA 2.083 47.222 45.100 0.065 0.000 0.780 234 G HN 0.318 8.587 8.290 -0.036 0.000 0.565 235 L N 0.865 121.988 121.223 -0.166 0.000 2.046 235 L HA -0.375 nan 4.340 nan 0.000 0.208 235 L C 2.152 178.911 176.870 -0.185 0.000 1.077 235 L CA 2.664 57.371 54.840 -0.221 0.000 0.747 235 L CB -0.228 41.579 42.059 -0.419 0.000 0.896 235 L HN 0.298 8.298 8.230 -0.209 0.105 0.432 236 L N -2.414 118.713 121.223 -0.160 0.000 2.131 236 L HA -0.418 nan 4.340 nan 0.000 0.210 236 L C 1.852 178.651 176.870 -0.119 0.000 1.092 236 L CA 2.833 57.595 54.840 -0.130 0.000 0.759 236 L CB -0.775 41.237 42.059 -0.077 0.000 0.903 236 L HN -0.334 7.801 8.230 -0.159 0.000 0.435 237 A N 0.207 122.951 122.820 -0.126 0.000 1.933 237 A HA -0.353 nan 4.320 nan 0.000 0.218 237 A C 1.994 179.343 177.584 -0.392 0.000 1.175 237 A CA 3.245 55.087 52.037 -0.326 0.000 0.628 237 A CB -1.122 17.687 19.000 -0.317 0.000 0.814 237 A HN -0.150 7.948 8.150 -0.087 0.000 0.444 238 I N -1.790 118.640 120.570 -0.233 0.000 2.202 238 I HA -0.545 nan 4.170 nan 0.000 0.242 238 I C 1.726 177.711 176.117 -0.220 0.000 1.091 238 I CA 4.337 65.522 61.300 -0.191 0.000 1.368 238 I CB -0.199 37.742 38.000 -0.098 0.000 1.058 238 I HN -0.736 7.364 8.210 -0.183 0.000 0.410 239 V N 0.301 120.092 119.914 -0.205 0.000 2.295 239 V HA -0.544 nan 4.120 nan 0.000 0.246 239 V C 2.046 178.021 176.094 -0.199 0.000 1.049 239 V CA 4.903 67.047 62.300 -0.260 0.000 1.024 239 V CB -1.099 30.454 31.823 -0.451 0.000 0.648 239 V HN -0.441 7.630 8.190 -0.200 0.000 0.447 240 K N -0.831 119.468 120.400 -0.169 0.000 2.026 240 K HA -0.402 nan 4.320 nan 0.000 0.208 240 K C 2.312 178.835 176.600 -0.127 0.000 1.048 240 K CA 3.422 59.657 56.287 -0.086 0.000 0.929 240 K CB -0.444 32.092 32.500 0.059 0.000 0.713 240 K HN 0.470 8.505 8.250 -0.176 0.109 0.439 241 S N 0.194 115.743 115.700 -0.252 0.000 2.387 241 S HA -0.352 nan 4.470 nan 0.000 0.230 241 S C 2.363 176.837 174.600 -0.209 0.000 1.035 241 S CA 3.884 61.961 58.200 -0.204 0.000 1.014 241 S CB -0.221 62.872 63.200 -0.178 0.000 0.836 241 S HN -0.107 7.991 8.310 -0.352 0.000 0.466 242 V N 0.211 119.889 119.914 -0.394 0.000 2.379 242 V HA -0.246 nan 4.120 nan 0.000 0.245 242 V C 1.653 177.726 176.094 -0.035 0.000 1.044 242 V CA 2.965 65.016 62.300 -0.415 0.000 1.036 242 V CB -0.576 31.018 31.823 -0.381 0.000 0.664 242 V HN -0.234 7.740 8.190 -0.361 0.000 0.453 243 E N -2.145 118.062 120.200 0.012 0.000 2.033 243 E HA -0.052 nan 4.350 nan 0.000 0.189 243 E C 0.424 177.070 176.600 0.077 0.000 0.979 243 E CA 1.177 57.641 56.400 0.106 0.000 0.802 243 E CB 1.017 30.745 29.700 0.047 0.000 0.763 243 E HN 0.014 8.353 8.360 -0.035 0.000 0.449 244 N N -1.161 117.541 118.700 0.004 0.000 2.812 244 N HA 0.118 nan 4.740 nan 0.000 0.262 244 N C -0.923 174.557 175.510 -0.050 0.000 1.241 244 N CA -0.000 53.028 53.050 -0.037 0.000 0.854 244 N CB 1.500 40.008 38.487 0.035 0.000 1.506 244 N HN -0.032 8.340 8.380 -0.014 0.000 0.576 245 R N 5.685 126.083 120.500 -0.171 0.000 2.073 245 R HA -0.290 nan 4.340 nan 0.000 0.234 245 R C 1.382 177.776 176.300 0.156 0.000 1.134 245 R CA 3.438 59.498 56.100 -0.066 0.000 0.952 245 R CB -0.073 30.167 30.300 -0.099 0.000 0.850 245 R HN 0.457 8.572 8.270 -0.258 0.000 0.433 246 F N -3.245 116.869 119.950 0.274 0.000 2.120 246 F HA -0.294 nan 4.527 nan 0.000 0.300 246 F C 1.554 177.491 175.800 0.229 0.000 1.095 246 F CA 1.683 59.850 58.000 0.278 0.000 1.249 246 F CB -1.287 37.824 39.000 0.185 0.000 0.995 246 F HN -0.484 7.453 8.300 -0.753 -0.089 0.480 247 A N -1.306 121.699 122.820 0.308 0.000 1.969 247 A HA -0.285 nan 4.320 nan 0.000 0.218 247 A C 1.808 179.459 177.584 0.112 0.000 1.169 247 A CA 2.557 54.698 52.037 0.173 0.000 0.635 247 A CB -1.002 18.054 19.000 0.093 0.000 0.810 247 A HN -0.560 7.946 8.150 0.254 -0.204 0.445 248 Y N 0.266 120.555 120.300 -0.019 0.000 2.128 248 Y HA -0.460 nan 4.550 nan 0.000 0.284 248 Y C 1.683 177.477 175.900 -0.177 0.000 1.154 248 Y CA 3.746 61.739 58.100 -0.178 0.000 1.149 248 Y CB 0.015 38.231 38.460 -0.407 0.000 0.976 248 Y HN -0.576 7.721 8.280 0.178 0.091 0.505 249 F N -2.444 117.526 119.950 0.033 0.000 2.187 249 F HA -0.328 nan 4.527 nan 0.000 0.295 249 F C 1.779 177.604 175.800 0.042 0.000 1.091 249 F CA 3.266 61.267 58.000 0.003 0.000 1.308 249 F CB -0.690 38.410 39.000 0.167 0.000 1.030 249 F HN -0.492 7.865 8.300 0.094 0.000 0.487 250 A N -1.118 121.894 122.820 0.320 0.000 1.978 250 A HA -0.371 nan 4.320 nan 0.000 0.220 250 A C 2.097 179.874 177.584 0.323 0.000 1.170 250 A CA 3.348 55.634 52.037 0.415 0.000 0.636 250 A CB -1.125 18.112 19.000 0.396 0.000 0.810 250 A HN 0.442 8.799 8.150 0.347 0.000 0.448 251 E N -1.309 118.948 120.200 0.096 0.000 2.015 251 E HA -0.351 nan 4.350 nan 0.000 0.191 251 E C 2.547 178.953 176.600 -0.324 0.000 0.991 251 E CA 3.118 59.459 56.400 -0.099 0.000 0.802 251 E CB 0.007 29.665 29.700 -0.071 0.000 0.759 251 E HN -0.367 8.024 8.360 0.061 0.005 0.447 252 R N -1.061 119.326 120.500 -0.189 0.000 2.119 252 R HA -0.307 nan 4.340 nan 0.000 0.246 252 R C 3.013 179.308 176.300 -0.009 0.000 1.146 252 R CA 2.227 58.281 56.100 -0.077 0.000 0.962 252 R CB -0.660 29.567 30.300 -0.122 0.000 0.863 252 R HN -0.425 7.676 8.270 -0.281 0.000 0.442 253 L N -1.887 119.343 121.223 0.013 0.000 2.017 253 L HA -0.368 nan 4.340 nan 0.000 0.208 253 L C 1.688 178.519 176.870 -0.065 0.000 1.073 253 L CA 3.202 58.035 54.840 -0.012 0.000 0.745 253 L CB -0.470 41.561 42.059 -0.046 0.000 0.894 253 L HN 0.290 8.546 8.230 0.054 0.007 0.432 254 H N -0.385 118.577 119.070 -0.180 0.000 2.352 254 H HA -0.432 nan 4.556 nan 0.000 0.299 254 H C 1.943 177.118 175.328 -0.254 0.000 1.097 254 H CA 4.039 59.849 56.048 -0.396 0.000 1.311 254 H CB 0.253 29.406 29.762 -1.015 0.000 1.377 254 H HN -0.371 7.869 8.280 0.056 0.074 0.504 255 H N -2.759 116.293 119.070 -0.030 0.000 2.462 255 H HA -0.192 nan 4.556 nan 0.000 0.292 255 H C 2.463 177.767 175.328 -0.039 0.000 1.049 255 H CA 1.637 57.667 56.048 -0.030 0.000 1.334 255 H CB -0.059 29.718 29.762 0.024 0.000 1.404 255 H HN -0.339 7.709 8.280 -0.351 0.021 0.544 256 A N 0.832 123.687 122.820 0.059 0.000 1.902 256 A HA -0.229 nan 4.320 nan 0.000 0.217 256 A C 1.280 178.879 177.584 0.025 0.000 1.181 256 A CA 3.019 55.083 52.037 0.044 0.000 0.623 256 A CB -0.592 18.429 19.000 0.034 0.000 0.818 256 A HN -0.366 7.702 8.150 0.033 0.103 0.443 257 M N -4.336 115.259 119.600 -0.008 0.000 2.618 257 M HA -0.079 nan 4.480 nan 0.000 0.240 257 M C -0.224 176.089 176.300 0.023 0.000 1.123 257 M CA 0.482 55.802 55.300 0.033 0.000 1.060 257 M CB 0.289 32.957 32.600 0.112 0.000 1.535 257 M HN -0.495 7.765 8.290 -0.050 0.000 0.507 258 K N -0.053 120.327 120.400 -0.032 0.000 2.237 258 K HA 0.028 nan 4.320 nan 0.000 0.270 258 K C 0.299 176.902 176.600 0.004 0.000 1.015 258 K CA 0.781 57.048 56.287 -0.033 0.000 0.949 258 K CB 0.464 32.944 32.500 -0.032 0.000 0.976 258 K HN -0.656 7.400 8.250 -0.021 0.182 0.472 259 G N 3.652 112.455 108.800 0.004 0.000 2.601 259 G HA2 -0.331 nan 3.960 nan 0.000 0.261 259 G HA3 -0.331 nan 3.960 nan 0.000 0.261 259 G C -1.509 173.393 174.900 0.004 0.000 1.289 259 G CA -0.326 44.778 45.100 0.006 0.000 0.920 259 G HN 0.193 8.484 8.290 0.002 0.000 0.571 260 L N 2.045 123.272 121.223 0.005 0.000 2.490 260 L HA 0.120 nan 4.340 nan 0.000 0.274 260 L C 1.460 178.336 176.870 0.011 0.000 1.201 260 L CA 2.405 57.248 54.840 0.005 0.000 0.869 260 L CB -0.275 41.787 42.059 0.005 0.000 1.123 260 L HN 0.987 9.220 8.230 0.006 0.000 0.484 261 G N 4.188 112.996 108.800 0.014 0.000 2.692 261 G HA2 -0.302 nan 3.960 nan 0.000 0.248 261 G HA3 -0.302 nan 3.960 nan 0.000 0.248 261 G C -1.822 173.098 174.900 0.032 0.000 1.340 261 G CA -0.430 44.684 45.100 0.024 0.000 0.896 261 G HN 0.321 8.616 8.290 0.010 0.000 0.570 262 T N -0.663 113.919 114.554 0.046 0.000 2.894 262 T HA 0.264 nan 4.350 nan 0.000 0.309 262 T C -1.890 172.847 174.700 0.061 0.000 1.208 262 T CA -0.504 61.631 62.100 0.059 0.000 1.016 262 T CB 3.504 72.424 68.868 0.087 0.000 1.192 262 T HN 0.082 8.350 8.240 0.047 0.000 0.491 263 S N 1.766 117.503 115.700 0.062 0.000 2.665 263 S HA 0.340 nan 4.470 nan 0.000 0.230 263 S C 0.618 175.268 174.600 0.084 0.000 1.326 263 S CA -2.778 55.459 58.200 0.062 0.000 1.055 263 S CB 0.109 63.342 63.200 0.056 0.000 1.178 263 S HN 0.318 8.550 8.310 0.058 0.112 0.489 264 D N 8.360 128.822 120.400 0.103 0.000 2.263 264 D HA -0.258 nan 4.640 nan 0.000 0.208 264 D C 1.359 177.738 176.300 0.132 0.000 0.971 264 D CA 3.489 57.585 54.000 0.160 0.000 0.867 264 D CB 0.051 40.933 40.800 0.136 0.000 0.929 264 D HN -0.087 8.281 8.370 0.089 0.056 0.492 265 K N -1.658 118.795 120.400 0.088 0.000 2.062 265 K HA -0.091 nan 4.320 nan 0.000 0.205 265 K C 2.285 178.941 176.600 0.094 0.000 1.051 265 K CA 2.952 59.286 56.287 0.079 0.000 0.941 265 K CB -0.564 31.966 32.500 0.051 0.000 0.719 265 K HN 0.092 8.306 8.250 0.075 0.081 0.440 266 T N 3.762 118.370 114.554 0.090 0.000 2.812 266 T HA -0.133 nan 4.350 nan 0.000 0.264 266 T C 1.706 176.467 174.700 0.103 0.000 1.042 266 T CA 4.133 66.291 62.100 0.098 0.000 1.140 266 T CB -0.315 68.607 68.868 0.090 0.000 0.870 266 T HN -0.668 7.620 8.240 0.081 0.000 0.445 267 L N 1.903 123.184 121.223 0.096 0.000 1.989 267 L HA -0.323 nan 4.340 nan 0.000 0.211 267 L C 1.242 178.172 176.870 0.100 0.000 1.071 267 L CA 3.180 58.066 54.840 0.077 0.000 0.749 267 L CB -0.266 41.842 42.059 0.082 0.000 0.890 267 L HN -0.272 7.952 8.230 0.099 0.065 0.431 268 I N -2.296 118.371 120.570 0.162 0.000 2.163 268 I HA -0.617 nan 4.170 nan 0.000 0.240 268 I C 1.752 178.005 176.117 0.227 0.000 1.081 268 I CA 4.338 65.752 61.300 0.190 0.000 1.353 268 I CB -0.339 37.793 38.000 0.220 0.000 1.054 268 I HN 0.361 8.563 8.210 0.177 0.114 0.407 269 R N 0.042 120.688 120.500 0.244 0.000 2.091 269 R HA -0.350 nan 4.340 nan 0.000 0.238 269 R C 2.621 179.049 176.300 0.215 0.000 1.136 269 R CA 3.735 60.007 56.100 0.286 0.000 0.959 269 R CB -0.078 30.296 30.300 0.123 0.000 0.856 269 R HN -0.433 7.952 8.270 0.191 0.000 0.437 270 I N -1.251 119.391 120.570 0.121 0.000 2.480 270 I HA -0.351 nan 4.170 nan 0.000 0.251 270 I C 1.859 177.963 176.117 -0.022 0.000 1.124 270 I CA 3.538 64.858 61.300 0.032 0.000 1.444 270 I CB 0.085 38.123 38.000 0.064 0.000 1.098 270 I HN 0.027 8.307 8.210 0.116 0.000 0.428 271 L N -0.158 121.068 121.223 0.005 0.000 2.027 271 L HA -0.416 nan 4.340 nan 0.000 0.206 271 L C 2.335 179.185 176.870 -0.033 0.000 1.074 271 L CA 3.872 58.693 54.840 -0.033 0.000 0.745 271 L CB -0.427 41.610 42.059 -0.037 0.000 0.898 271 L HN -0.410 7.843 8.230 0.038 0.000 0.433 272 V N -1.514 118.398 119.914 -0.003 0.000 2.270 272 V HA -0.466 nan 4.120 nan 0.000 0.245 272 V C 2.291 178.369 176.094 -0.028 0.000 1.043 272 V CA 4.709 66.968 62.300 -0.069 0.000 1.014 272 V CB -0.858 30.851 31.823 -0.190 0.000 0.645 272 V HN 0.048 8.266 8.190 0.047 0.000 0.447 273 S N -0.289 115.478 115.700 0.112 0.000 2.419 273 S HA -0.267 nan 4.470 nan 0.000 0.233 273 S C 1.920 176.510 174.600 -0.017 0.000 1.016 273 S CA 3.551 61.810 58.200 0.098 0.000 0.974 273 S CB -0.231 63.073 63.200 0.173 0.000 0.786 273 S HN 0.060 8.500 8.310 0.216 0.000 0.492 274 R N -0.786 119.666 120.500 -0.080 0.000 2.312 274 R HA 0.254 nan 4.340 nan 0.000 0.205 274 R C 1.578 177.840 176.300 -0.064 0.000 0.904 274 R CA -0.091 55.944 56.100 -0.109 0.000 1.052 274 R CB 0.284 30.455 30.300 -0.216 0.000 1.014 274 R HN -0.152 8.047 8.270 -0.079 0.024 0.503 275 S N 0.234 115.899 115.700 -0.058 0.000 2.380 275 S HA -0.338 nan 4.470 nan 0.000 0.229 275 S C 1.049 175.624 174.600 -0.041 0.000 1.043 275 S CA 4.241 62.410 58.200 -0.052 0.000 1.038 275 S CB -0.387 62.777 63.200 -0.061 0.000 0.872 275 S HN -0.232 8.042 8.310 -0.060 0.000 0.456 276 E N -0.448 119.731 120.200 -0.035 0.000 2.501 276 E HA 0.103 nan 4.350 nan 0.000 0.200 276 E C 0.238 176.834 176.600 -0.008 0.000 1.016 276 E CA 0.029 56.414 56.400 -0.025 0.000 0.921 276 E CB -0.139 29.543 29.700 -0.030 0.000 1.034 276 E HN 0.161 8.498 8.360 -0.038 0.000 0.468 277 I N -1.359 119.211 120.570 -0.001 0.000 3.341 277 I HA -0.156 nan 4.170 nan 0.000 0.243 277 I C -0.451 175.694 176.117 0.047 0.000 1.094 277 I CA 1.488 62.806 61.300 0.030 0.000 1.507 277 I CB 1.627 39.653 38.000 0.042 0.000 1.441 277 I HN -0.292 7.723 8.210 -0.014 0.186 0.465 278 D N -4.039 116.388 120.400 0.045 0.000 2.822 278 D HA 0.088 nan 4.640 nan 0.000 0.327 278 D C 0.438 176.713 176.300 -0.042 0.000 1.577 278 D CA -0.730 53.292 54.000 0.036 0.000 0.785 278 D CB -0.043 40.912 40.800 0.258 0.000 1.199 278 D HN -0.606 7.780 8.370 0.027 0.000 0.443 279 L N 1.410 122.607 121.223 -0.044 0.000 2.275 279 L HA -0.158 nan 4.340 nan 0.000 0.215 279 L C 0.358 177.187 176.870 -0.069 0.000 1.119 279 L CA 2.444 57.253 54.840 -0.053 0.000 0.790 279 L CB -0.314 41.714 42.059 -0.052 0.000 0.919 279 L HN -0.447 7.763 8.230 -0.034 0.000 0.443 280 A N -0.915 121.854 122.820 -0.086 0.000 1.873 280 A HA -0.394 nan 4.320 nan 0.000 0.215 280 A C 1.767 179.259 177.584 -0.152 0.000 1.186 280 A CA 3.356 55.342 52.037 -0.086 0.000 0.616 280 A CB -0.865 18.092 19.000 -0.071 0.000 0.823 280 A HN 0.140 8.209 8.150 -0.081 0.032 0.442 281 N N -0.793 117.719 118.700 -0.313 0.000 2.069 281 N HA -0.355 nan 4.740 nan 0.000 0.191 281 N C 2.114 177.394 175.510 -0.384 0.000 1.031 281 N CA 3.719 56.421 53.050 -0.580 0.000 0.852 281 N CB -0.216 37.402 38.487 -1.448 0.000 1.018 281 N HN -0.733 7.464 8.380 -0.305 0.000 0.423 282 I N 0.228 120.674 120.570 -0.206 0.000 2.315 282 I HA -0.598 nan 4.170 nan 0.000 0.251 282 I C 1.743 177.925 176.117 0.108 0.000 1.125 282 I CA 4.237 65.588 61.300 0.085 0.000 1.392 282 I CB -0.372 37.715 38.000 0.146 0.000 1.065 282 I HN 0.274 8.341 8.210 -0.239 0.000 0.424 283 K N -2.039 118.380 120.400 0.032 0.000 2.103 283 K HA -0.325 nan 4.320 nan 0.000 0.204 283 K C 1.996 178.672 176.600 0.127 0.000 1.052 283 K CA 3.674 60.008 56.287 0.077 0.000 0.945 283 K CB -0.341 32.175 32.500 0.028 0.000 0.722 283 K HN -0.024 8.107 8.250 -0.029 0.101 0.443 284 E N -0.828 119.402 120.200 0.051 0.000 2.072 284 E HA -0.268 nan 4.350 nan 0.000 0.191 284 E C 2.114 178.762 176.600 0.081 0.000 0.985 284 E CA 3.006 59.438 56.400 0.053 0.000 0.801 284 E CB -0.740 28.958 29.700 -0.003 0.000 0.750 284 E HN -0.380 7.879 8.360 -0.015 0.093 0.452 285 T N 2.426 117.034 114.554 0.091 0.000 2.833 285 T HA -0.241 nan 4.350 nan 0.000 0.269 285 T C 1.972 176.724 174.700 0.085 0.000 1.054 285 T CA 4.723 66.882 62.100 0.098 0.000 1.135 285 T CB -0.757 68.218 68.868 0.178 0.000 0.869 285 T HN -0.212 8.065 8.240 0.062 0.000 0.466 286 F N 2.490 122.471 119.950 0.053 0.000 2.084 286 F HA -0.397 nan 4.527 nan 0.000 0.296 286 F C 0.806 176.671 175.800 0.107 0.000 1.111 286 F CA 3.787 61.856 58.000 0.114 0.000 1.224 286 F CB 0.312 39.366 39.000 0.090 0.000 0.991 286 F HN -0.264 8.121 8.300 0.323 0.108 0.471 287 Q N -0.432 119.523 119.800 0.258 0.000 2.014 287 Q HA -0.535 nan 4.340 nan 0.000 0.207 287 Q C 2.185 178.196 176.000 0.018 0.000 0.993 287 Q CA 3.535 59.442 55.803 0.174 0.000 0.850 287 Q CB -0.309 28.536 28.738 0.179 0.000 0.916 287 Q HN -0.369 8.104 8.270 0.338 0.000 0.417 288 A N -1.213 121.601 122.820 -0.010 0.000 1.903 288 A HA -0.282 nan 4.320 nan 0.000 0.219 288 A C 2.144 179.621 177.584 -0.179 0.000 1.191 288 A CA 2.871 54.871 52.037 -0.062 0.000 0.638 288 A CB -0.644 18.332 19.000 -0.040 0.000 0.823 288 A HN -0.051 8.118 8.150 0.032 0.000 0.451 289 M N -4.291 115.097 119.600 -0.353 0.000 2.388 289 M HA -0.186 nan 4.480 nan 0.000 0.265 289 M C 1.158 176.967 176.300 -0.818 0.000 1.088 289 M CA 2.754 57.650 55.300 -0.674 0.000 1.134 289 M CB 1.038 32.983 32.600 -1.092 0.000 1.384 289 M HN -0.322 7.682 8.290 -0.317 0.095 0.447 290 Y N -4.307 115.798 120.300 -0.325 0.000 2.500 290 Y HA 0.144 nan 4.550 nan 0.000 0.246 290 Y C 1.185 177.059 175.900 -0.043 0.000 1.146 290 Y CA -0.272 57.644 58.100 -0.308 0.000 1.230 290 Y CB 0.784 38.798 38.460 -0.744 0.000 1.214 290 Y HN -0.190 7.732 8.280 -0.355 0.145 0.526 291 G N 0.089 108.950 108.800 0.101 0.000 4.526 291 G HA2 -0.446 nan 3.960 nan 0.000 0.217 291 G HA3 -0.446 nan 3.960 nan 0.000 0.217 291 G C -0.395 174.629 174.900 0.206 0.000 1.428 291 G CA 0.403 45.586 45.100 0.139 0.000 0.928 291 G HN 0.210 8.510 8.290 0.017 0.000 0.639 292 K N 2.626 123.228 120.400 0.336 0.000 2.120 292 K HA 0.126 nan 4.320 nan 0.000 0.245 292 K C -1.228 175.684 176.600 0.521 0.000 1.024 292 K CA -0.567 55.962 56.287 0.404 0.000 0.906 292 K CB 0.896 33.675 32.500 0.465 0.000 1.051 292 K HN -0.266 8.173 8.250 0.414 0.059 0.491 293 S N -0.099 115.874 115.700 0.455 0.000 2.632 293 S HA 0.027 nan 4.470 nan 0.000 0.267 293 S C 1.382 176.271 174.600 0.483 0.000 1.276 293 S CA -1.279 57.182 58.200 0.436 0.000 0.998 293 S CB 1.208 64.588 63.200 0.299 0.000 0.953 293 S HN 0.070 8.923 8.310 0.359 -0.327 0.547 294 L N 5.712 127.059 121.223 0.206 0.000 2.017 294 L HA -0.250 nan 4.340 nan 0.000 0.208 294 L C 0.893 177.743 176.870 -0.034 0.000 1.073 294 L CA 2.894 57.572 54.840 -0.269 0.000 0.745 294 L CB -0.280 41.538 42.059 -0.403 0.000 0.894 294 L HN 0.461 8.840 8.230 0.247 0.000 0.432 295 Y N -0.967 119.301 120.300 -0.055 0.000 2.081 295 Y HA -0.646 nan 4.550 nan 0.000 0.280 295 Y C 1.348 177.240 175.900 -0.012 0.000 1.163 295 Y CA 4.520 62.571 58.100 -0.081 0.000 1.135 295 Y CB -0.439 37.944 38.460 -0.129 0.000 0.970 295 Y HN -0.630 7.776 8.280 0.210 0.000 0.498 296 E N -1.504 118.895 120.200 0.332 0.000 2.058 296 E HA -0.504 nan 4.350 nan 0.000 0.194 296 E C 2.435 179.113 176.600 0.130 0.000 0.997 296 E CA 2.826 59.364 56.400 0.231 0.000 0.801 296 E CB -0.584 29.259 29.700 0.239 0.000 0.746 296 E HN -0.257 8.338 8.360 0.391 0.000 0.450 297 F N -0.538 119.427 119.950 0.025 0.000 2.091 297 F HA -0.382 nan 4.527 nan 0.000 0.299 297 F C 2.093 177.821 175.800 -0.120 0.000 1.103 297 F CA 4.350 62.338 58.000 -0.020 0.000 1.228 297 F CB 0.050 39.048 39.000 -0.003 0.000 0.984 297 F HN 0.004 8.623 8.300 0.532 0.000 0.477 298 I N -1.333 119.237 120.570 -0.000 0.000 2.202 298 I HA -0.650 nan 4.170 nan 0.000 0.242 298 I C 1.470 177.470 176.117 -0.196 0.000 1.091 298 I CA 4.324 65.531 61.300 -0.155 0.000 1.368 298 I CB -0.371 37.453 38.000 -0.295 0.000 1.058 298 I HN -0.005 8.197 8.210 -0.014 0.000 0.410 299 A N -0.972 121.701 122.820 -0.245 0.000 1.986 299 A HA -0.395 nan 4.320 nan 0.000 0.220 299 A C 1.385 178.895 177.584 -0.122 0.000 1.171 299 A CA 3.189 55.093 52.037 -0.222 0.000 0.640 299 A CB -0.848 18.041 19.000 -0.187 0.000 0.811 299 A HN -0.029 7.963 8.150 -0.262 0.000 0.451 300 D N -2.082 118.258 120.400 -0.100 0.000 2.149 300 D HA -0.042 nan 4.640 nan 0.000 0.206 300 D C 1.845 178.100 176.300 -0.075 0.000 0.967 300 D CA 1.598 55.544 54.000 -0.090 0.000 0.848 300 D CB 0.299 41.021 40.800 -0.131 0.000 0.998 300 D HN -0.429 7.872 8.370 -0.096 0.011 0.474 301 D N -0.839 119.522 120.400 -0.064 0.000 2.234 301 D HA 0.000 nan 4.640 nan 0.000 0.205 301 D C 0.331 176.616 176.300 -0.025 0.000 0.962 301 D CA 1.643 55.625 54.000 -0.031 0.000 0.855 301 D CB 1.070 41.874 40.800 0.007 0.000 0.951 301 D HN -0.317 8.015 8.370 -0.062 0.000 0.500 302 C N -1.297 117.959 119.300 -0.073 0.000 2.345 302 C HA 0.391 nan 4.460 nan 0.000 0.370 302 C C -1.003 173.955 174.990 -0.054 0.000 1.209 302 C CA -1.195 57.776 59.018 -0.079 0.000 2.133 302 C CB 2.015 29.565 27.740 -0.317 0.000 2.293 302 C HN -0.262 7.903 8.230 -0.108 0.000 0.544 303 S N -0.453 115.259 115.700 0.021 0.000 2.851 303 S HA 0.360 nan 4.470 nan 0.000 0.313 303 S C -0.550 174.062 174.600 0.020 0.000 1.163 303 S CA -0.455 57.748 58.200 0.006 0.000 0.850 303 S CB 1.979 65.193 63.200 0.023 0.000 1.245 303 S HN 0.292 8.686 8.310 0.140 0.000 0.558 304 G N 0.873 109.667 108.800 -0.010 0.000 2.581 304 G HA2 -0.416 nan 3.960 nan 0.000 0.291 304 G HA3 -0.416 nan 3.960 nan 0.000 0.291 304 G C 0.394 175.239 174.900 -0.093 0.000 1.277 304 G CA 0.766 45.839 45.100 -0.044 0.000 0.959 304 G HN 0.220 8.501 8.290 -0.017 0.000 0.554 305 D N 1.703 121.986 120.400 -0.196 0.000 2.277 305 D HA -0.087 nan 4.640 nan 0.000 0.208 305 D C 1.631 177.823 176.300 -0.180 0.000 0.962 305 D CA 2.694 56.476 54.000 -0.363 0.000 0.865 305 D CB -0.135 40.106 40.800 -0.931 0.000 0.939 305 D HN 0.255 8.493 8.370 -0.219 0.000 0.510 306 Y N 1.960 122.181 120.300 -0.132 0.000 2.097 306 Y HA -0.445 nan 4.550 nan 0.000 0.282 306 Y C 1.065 176.972 175.900 0.012 0.000 1.152 306 Y CA 2.129 60.270 58.100 0.068 0.000 1.136 306 Y CB -0.318 38.178 38.460 0.060 0.000 0.975 306 Y HN -0.590 7.700 8.280 0.081 0.038 0.498 307 K N -1.647 118.630 120.400 -0.205 0.000 2.063 307 K HA -0.465 nan 4.320 nan 0.000 0.208 307 K C 2.209 178.672 176.600 -0.229 0.000 1.048 307 K CA 3.733 59.828 56.287 -0.318 0.000 0.928 307 K CB -0.369 32.004 32.500 -0.211 0.000 0.713 307 K HN 0.028 8.151 8.250 -0.047 0.099 0.442 308 D N -0.022 120.300 120.400 -0.130 0.000 2.117 308 D HA -0.257 nan 4.640 nan 0.000 0.197 308 D C 2.417 178.697 176.300 -0.033 0.000 0.987 308 D CA 3.211 57.164 54.000 -0.078 0.000 0.829 308 D CB -0.379 40.394 40.800 -0.045 0.000 0.961 308 D HN -0.739 7.488 8.370 -0.112 0.075 0.460 309 L N 0.420 121.661 121.223 0.029 0.000 1.994 309 L HA -0.261 nan 4.340 nan 0.000 0.208 309 L C 1.508 178.370 176.870 -0.014 0.000 1.071 309 L CA 3.274 58.167 54.840 0.088 0.000 0.745 309 L CB -0.163 42.055 42.059 0.265 0.000 0.892 309 L HN -0.009 8.247 8.230 0.043 0.000 0.431 310 L N -1.679 119.483 121.223 -0.101 0.000 2.079 310 L HA -0.361 nan 4.340 nan 0.000 0.210 310 L C 2.391 179.150 176.870 -0.184 0.000 1.081 310 L CA 3.748 58.485 54.840 -0.173 0.000 0.752 310 L CB -0.508 41.346 42.059 -0.342 0.000 0.896 310 L HN 0.025 8.181 8.230 -0.124 0.000 0.433 311 L N -2.517 118.569 121.223 -0.227 0.000 2.156 311 L HA -0.439 nan 4.340 nan 0.000 0.208 311 L C 2.323 179.161 176.870 -0.052 0.000 1.095 311 L CA 3.039 57.712 54.840 -0.278 0.000 0.770 311 L CB -0.715 41.087 42.059 -0.429 0.000 0.914 311 L HN 0.015 8.026 8.230 -0.228 0.082 0.439 312 Q N -0.413 119.381 119.800 -0.010 0.000 2.123 312 Q HA -0.280 nan 4.340 nan 0.000 0.199 312 Q C 2.236 178.247 176.000 0.019 0.000 0.966 312 Q CA 3.039 58.867 55.803 0.042 0.000 0.845 312 Q CB 0.244 29.014 28.738 0.054 0.000 0.907 312 Q HN -0.247 7.915 8.270 -0.033 0.088 0.439 313 I N -0.626 119.935 120.570 -0.014 0.000 2.179 313 I HA -0.453 nan 4.170 nan 0.000 0.242 313 I C 1.570 177.672 176.117 -0.024 0.000 1.088 313 I CA 4.280 65.563 61.300 -0.028 0.000 1.357 313 I CB 0.312 38.284 38.000 -0.047 0.000 1.051 313 I HN 0.037 8.232 8.210 -0.025 0.000 0.409 314 T N -0.408 114.126 114.554 -0.034 0.000 2.777 314 T HA -0.165 nan 4.350 nan 0.000 0.266 314 T C 1.007 175.733 174.700 0.044 0.000 1.040 314 T CA 3.305 65.394 62.100 -0.018 0.000 1.141 314 T CB 0.145 68.973 68.868 -0.066 0.000 0.868 314 T HN -0.054 8.151 8.240 -0.058 0.000 0.444 315 G N 1.245 110.103 108.800 0.097 0.000 2.860 315 G HA2 -0.390 nan 3.960 nan 0.000 0.553 315 G HA3 -0.390 nan 3.960 nan 0.000 0.553 315 G C -1.811 173.160 174.900 0.119 0.000 1.439 315 G CA -0.331 44.840 45.100 0.118 0.000 0.879 315 G HN -0.357 7.989 8.290 0.092 0.000 0.545 316 H N 0.000 119.041 119.070 -0.048 0.000 2.539 316 H HA 0.000 nan 4.556 nan 0.000 0.296 316 H CA 0.000 55.908 56.048 -0.233 0.000 1.023 316 H CB 0.000 29.530 29.762 -0.387 0.000 1.292 316 H HN 0.000 8.380 8.280 0.167 0.000 0.496