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_B 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 0.000 176.109 176.094 0.024 0.000 1.182 2 V CA 0.000 62.320 62.300 0.033 0.000 1.235 2 V CB 0.000 31.834 31.823 0.018 0.000 1.184 3 V N 6.149 126.094 119.914 0.052 0.000 2.384 3 V HA 0.615 nan 4.120 nan 0.000 0.287 3 V C -2.121 173.988 176.094 0.024 0.000 1.020 3 V CA -0.803 61.527 62.300 0.050 0.000 0.850 3 V CB 0.984 32.932 31.823 0.209 0.000 0.987 3 V HN 0.180 8.406 8.190 0.060 0.000 0.436 4 Q N 6.837 126.623 119.800 -0.022 0.000 2.482 4 Q HA 0.336 nan 4.340 nan 0.000 0.286 4 Q C -1.697 174.283 176.000 -0.033 0.000 1.007 4 Q CA -1.483 54.311 55.803 -0.015 0.000 0.801 4 Q CB 3.833 32.562 28.738 -0.016 0.000 1.455 4 Q HN 0.441 8.918 8.270 -0.074 -0.252 0.398 5 G N -1.611 107.176 108.800 -0.022 0.000 2.568 5 G HA2 0.333 nan 3.960 nan 0.000 0.293 5 G HA3 0.333 nan 3.960 nan 0.000 0.293 5 G C -0.643 174.240 174.900 -0.028 0.000 1.347 5 G CA -0.731 44.352 45.100 -0.029 0.000 1.039 5 G HN 0.167 8.448 8.290 -0.014 0.000 0.523 6 T N -5.206 109.331 114.554 -0.028 0.000 3.060 6 T HA 0.124 nan 4.350 nan 0.000 0.249 6 T C 0.265 174.955 174.700 -0.018 0.000 1.079 6 T CA 0.183 62.272 62.100 -0.019 0.000 1.013 6 T CB 0.366 69.224 68.868 -0.017 0.000 0.975 6 T HN 0.056 8.190 8.240 -0.032 0.087 0.518 7 V N 4.227 124.125 119.914 -0.027 0.000 2.448 7 V HA 0.196 nan 4.120 nan 0.000 0.295 7 V C -1.381 174.695 176.094 -0.030 0.000 1.025 7 V CA -0.793 61.489 62.300 -0.030 0.000 0.859 7 V CB 0.877 32.672 31.823 -0.047 0.000 0.988 7 V HN -0.456 7.716 8.190 -0.031 0.000 0.431 8 K N 7.033 127.419 120.400 -0.023 0.000 2.378 8 K HA 0.435 nan 4.320 nan 0.000 0.252 8 K C -2.252 174.333 176.600 -0.024 0.000 0.931 8 K CA -3.574 52.699 56.287 -0.022 0.000 0.794 8 K CB 2.507 35.000 32.500 -0.012 0.000 1.181 8 K HN 0.148 8.388 8.250 -0.017 0.000 0.425 9 P HA -0.131 nan 4.420 nan 0.000 0.261 9 P C -1.064 176.232 177.300 -0.007 0.000 1.183 9 P CA 0.310 63.378 63.100 -0.054 0.000 0.761 9 P CB 0.289 31.945 31.700 -0.073 0.000 0.785 10 H N 7.045 126.068 119.070 -0.078 0.000 3.070 10 H HA -0.212 nan 4.556 nan 0.000 0.313 10 H C -1.080 174.282 175.328 0.058 0.000 0.997 10 H CA 0.628 56.676 56.048 0.000 0.000 1.438 10 H CB 0.730 30.510 29.762 0.030 0.000 1.455 10 H HN -0.273 8.263 8.280 0.047 -0.227 0.575 11 A N 5.906 128.481 122.820 -0.409 0.000 2.363 11 A HA 0.022 nan 4.320 nan 0.000 0.270 11 A C -0.857 176.582 177.584 -0.243 0.000 1.121 11 A CA 0.257 52.154 52.037 -0.232 0.000 0.800 11 A CB 0.400 19.293 19.000 -0.178 0.000 1.052 11 A HN 0.184 8.012 8.150 -0.537 0.000 0.493 12 S N -0.691 115.002 115.700 -0.011 0.000 3.625 12 S HA -0.389 nan 4.470 nan 0.000 0.426 12 S C -1.648 173.090 174.600 0.230 0.000 0.884 12 S CA 0.182 58.422 58.200 0.066 0.000 1.322 12 S CB -0.512 62.702 63.200 0.023 0.000 0.905 12 S HN 0.338 8.659 8.310 0.018 0.000 0.586 13 F N 1.238 121.271 119.950 0.137 0.000 2.422 13 F HA 0.163 nan 4.527 nan 0.000 0.333 13 F C -1.950 173.914 175.800 0.107 0.000 1.095 13 F CA -1.443 56.684 58.000 0.211 0.000 1.038 13 F CB 1.843 40.948 39.000 0.174 0.000 1.156 13 F HN -0.398 8.078 8.300 0.295 0.000 0.483 14 N N 6.535 124.769 118.700 -0.777 0.000 2.533 14 N HA 0.211 nan 4.740 nan 0.000 0.289 14 N C 0.081 175.086 175.510 -0.842 0.000 1.103 14 N CA -0.855 51.758 53.050 -0.727 0.000 0.877 14 N CB 1.447 39.767 38.487 -0.278 0.000 1.419 14 N HN -0.069 7.975 8.380 -0.560 0.000 0.517 15 S N 7.502 122.642 115.700 -0.933 0.000 2.383 15 S HA -0.390 nan 4.470 nan 0.000 0.229 15 S C 1.614 176.132 174.600 -0.137 0.000 1.030 15 S CA 3.758 61.730 58.200 -0.379 0.000 1.002 15 S CB 0.029 63.174 63.200 -0.093 0.000 0.829 15 S HN 0.536 8.322 8.310 -0.874 0.000 0.467 16 R N 1.544 121.956 120.500 -0.147 0.000 2.083 16 R HA -0.366 nan 4.340 nan 0.000 0.237 16 R C 1.695 177.966 176.300 -0.049 0.000 1.137 16 R CA 3.669 59.717 56.100 -0.088 0.000 0.951 16 R CB -0.209 30.030 30.300 -0.100 0.000 0.851 16 R HN -0.377 7.884 8.270 -0.193 -0.107 0.434 17 E N -1.282 118.873 120.200 -0.074 0.000 2.072 17 E HA -0.277 nan 4.350 nan 0.000 0.190 17 E C 2.191 178.801 176.600 0.018 0.000 0.982 17 E CA 3.096 59.479 56.400 -0.027 0.000 0.803 17 E CB -0.297 29.372 29.700 -0.053 0.000 0.755 17 E HN -0.574 7.860 8.360 -0.137 -0.156 0.453 18 D N -0.138 120.266 120.400 0.006 0.000 2.144 18 D HA -0.221 nan 4.640 nan 0.000 0.200 18 D C 2.219 178.605 176.300 0.144 0.000 0.978 18 D CA 3.149 57.196 54.000 0.078 0.000 0.833 18 D CB -0.509 40.360 40.800 0.116 0.000 0.961 18 D HN -0.250 8.076 8.370 -0.073 0.000 0.470 19 A N 0.009 122.932 122.820 0.172 0.000 1.902 19 A HA -0.288 nan 4.320 nan 0.000 0.217 19 A C 2.190 179.991 177.584 0.362 0.000 1.181 19 A CA 3.318 55.553 52.037 0.330 0.000 0.623 19 A CB -0.725 18.433 19.000 0.263 0.000 0.818 19 A HN 0.428 8.536 8.150 0.104 0.105 0.443 20 E N -2.749 117.590 120.200 0.232 0.000 2.072 20 E HA -0.306 nan 4.350 nan 0.000 0.191 20 E C 3.230 179.923 176.600 0.155 0.000 0.985 20 E CA 3.176 59.713 56.400 0.229 0.000 0.801 20 E CB -0.177 29.608 29.700 0.141 0.000 0.750 20 E HN -0.003 8.445 8.360 0.147 0.000 0.452 21 T N 4.067 118.693 114.554 0.122 0.000 2.720 21 T HA -0.243 nan 4.350 nan 0.000 0.268 21 T C 2.109 176.873 174.700 0.106 0.000 1.037 21 T CA 4.739 66.897 62.100 0.096 0.000 1.144 21 T CB -0.532 68.388 68.868 0.087 0.000 0.864 21 T HN 0.345 8.652 8.240 0.111 0.000 0.444 22 L N 0.618 121.929 121.223 0.146 0.000 2.083 22 L HA -0.421 nan 4.340 nan 0.000 0.209 22 L C 1.818 178.777 176.870 0.147 0.000 1.083 22 L CA 3.197 58.117 54.840 0.133 0.000 0.752 22 L CB -0.621 41.514 42.059 0.126 0.000 0.899 22 L HN -0.075 8.258 8.230 0.172 0.000 0.433 23 R N -1.183 119.429 120.500 0.187 0.000 2.081 23 R HA -0.344 nan 4.340 nan 0.000 0.235 23 R C 2.426 178.696 176.300 -0.051 0.000 1.131 23 R CA 3.012 59.101 56.100 -0.018 0.000 0.960 23 R CB -0.437 29.600 30.300 -0.438 0.000 0.856 23 R HN -0.238 8.192 8.270 0.266 0.000 0.436 24 K N -1.540 118.856 120.400 -0.006 0.000 2.057 24 K HA -0.228 nan 4.320 nan 0.000 0.207 24 K C 2.211 178.817 176.600 0.010 0.000 1.049 24 K CA 2.527 58.813 56.287 -0.001 0.000 0.931 24 K CB -0.479 32.033 32.500 0.021 0.000 0.714 24 K HN -0.520 7.736 8.250 0.034 0.015 0.440 25 A N -2.927 119.911 122.820 0.030 0.000 2.070 25 A HA -0.134 nan 4.320 nan 0.000 0.220 25 A C 0.959 178.557 177.584 0.024 0.000 1.159 25 A CA 2.668 54.725 52.037 0.033 0.000 0.656 25 A CB -0.137 18.893 19.000 0.050 0.000 0.800 25 A HN -0.047 8.060 8.150 0.045 0.070 0.453 26 M N -4.216 115.392 119.600 0.013 0.000 2.491 26 M HA -0.070 nan 4.480 nan 0.000 0.259 26 M C 0.732 177.028 176.300 -0.007 0.000 1.163 26 M CA 0.216 55.520 55.300 0.006 0.000 1.109 26 M CB 1.235 33.836 32.600 0.003 0.000 1.353 26 M HN -0.745 7.400 8.290 0.011 0.151 0.500 27 K N 0.224 120.611 120.400 -0.022 0.000 2.524 27 K HA -0.166 nan 4.320 nan 0.000 0.279 27 K C 0.185 176.776 176.600 -0.016 0.000 0.993 27 K CA 1.524 57.792 56.287 -0.032 0.000 1.030 27 K CB 0.344 32.818 32.500 -0.044 0.000 0.891 27 K HN -0.612 7.624 8.250 -0.023 0.000 0.488 28 G N 3.338 112.128 108.800 -0.016 0.000 2.681 28 G HA2 -0.321 nan 3.960 nan 0.000 0.220 28 G HA3 -0.321 nan 3.960 nan 0.000 0.220 28 G C -1.492 173.406 174.900 -0.003 0.000 1.353 28 G CA -0.544 44.551 45.100 -0.008 0.000 0.872 28 G HN 0.113 8.390 8.290 -0.022 0.000 0.557 29 I N 1.876 122.446 120.570 -0.001 0.000 2.696 29 I HA 0.428 nan 4.170 nan 0.000 0.284 29 I C 1.239 177.359 176.117 0.005 0.000 1.129 29 I CA 2.643 63.945 61.300 0.002 0.000 1.410 29 I CB 0.717 38.718 38.000 0.002 0.000 1.399 29 I HN 1.050 9.259 8.210 -0.001 0.000 0.579 30 G N 7.164 115.969 108.800 0.008 0.000 2.697 30 G HA2 -0.232 nan 3.960 nan 0.000 0.240 30 G HA3 -0.232 nan 3.960 nan 0.000 0.240 30 G C -1.973 172.937 174.900 0.017 0.000 1.346 30 G CA -0.454 44.654 45.100 0.012 0.000 0.887 30 G HN 0.367 8.662 8.290 0.008 0.000 0.569 31 T N 0.563 115.131 114.554 0.024 0.000 2.885 31 T HA 0.136 nan 4.350 nan 0.000 0.322 31 T C -1.810 172.913 174.700 0.038 0.000 1.387 31 T CA -0.523 61.599 62.100 0.036 0.000 1.041 31 T CB 3.696 72.599 68.868 0.059 0.000 1.287 31 T HN -0.338 7.915 8.240 0.022 0.000 0.491 32 D N 2.068 122.495 120.400 0.044 0.000 2.473 32 D HA 0.274 nan 4.640 nan 0.000 0.226 32 D C 0.050 176.393 176.300 0.071 0.000 1.089 32 D CA -2.437 51.588 54.000 0.042 0.000 0.883 32 D CB 1.034 41.854 40.800 0.033 0.000 1.029 32 D HN 0.412 8.712 8.370 0.046 0.098 0.517 33 E N 6.037 126.277 120.200 0.067 0.000 2.274 33 E HA -0.269 nan 4.350 nan 0.000 0.194 33 E C 1.534 178.192 176.600 0.097 0.000 0.996 33 E CA 3.094 59.564 56.400 0.117 0.000 0.840 33 E CB -0.095 29.588 29.700 -0.028 0.000 0.772 33 E HN 0.148 8.530 8.360 0.036 0.000 0.491 34 K N -0.777 119.651 120.400 0.048 0.000 2.155 34 K HA -0.160 nan 4.320 nan 0.000 0.203 34 K C 2.479 179.140 176.600 0.100 0.000 1.052 34 K CA 2.418 58.736 56.287 0.052 0.000 0.948 34 K CB -0.547 31.962 32.500 0.016 0.000 0.728 34 K HN -0.493 7.895 8.250 0.035 -0.117 0.448 35 S N 0.822 116.577 115.700 0.090 0.000 2.368 35 S HA -0.261 nan 4.470 nan 0.000 0.224 35 S C 1.731 176.413 174.600 0.137 0.000 1.029 35 S CA 3.385 61.652 58.200 0.112 0.000 0.988 35 S CB -0.238 63.009 63.200 0.078 0.000 0.838 35 S HN -0.660 7.944 8.310 0.065 -0.255 0.462 36 I N 1.473 122.122 120.570 0.133 0.000 2.202 36 I HA -0.529 nan 4.170 nan 0.000 0.242 36 I C 1.226 177.422 176.117 0.132 0.000 1.091 36 I CA 4.588 65.959 61.300 0.117 0.000 1.368 36 I CB 0.018 38.093 38.000 0.125 0.000 1.058 36 I HN -0.557 7.649 8.210 0.135 0.085 0.410 37 T N 1.762 116.444 114.554 0.213 0.000 2.720 37 T HA -0.381 nan 4.350 nan 0.000 0.268 37 T C 1.900 176.665 174.700 0.110 0.000 1.037 37 T CA 5.406 67.623 62.100 0.195 0.000 1.144 37 T CB -0.661 68.329 68.868 0.203 0.000 0.864 37 T HN 0.366 8.770 8.240 0.273 0.000 0.444 38 H N 2.379 121.482 119.070 0.055 0.000 2.357 38 H HA -0.207 nan 4.556 nan 0.000 0.301 38 H C 1.757 177.090 175.328 0.009 0.000 1.082 38 H CA 3.733 59.799 56.048 0.030 0.000 1.342 38 H CB -0.048 29.730 29.762 0.026 0.000 1.389 38 H HN -0.400 8.005 8.280 0.223 0.009 0.511 39 I N -0.871 119.663 120.570 -0.060 0.000 2.202 39 I HA -0.496 nan 4.170 nan 0.000 0.242 39 I C 2.427 178.475 176.117 -0.115 0.000 1.091 39 I CA 4.094 65.329 61.300 -0.107 0.000 1.368 39 I CB -0.039 37.970 38.000 0.014 0.000 1.058 39 I HN -0.314 7.943 8.210 0.077 0.000 0.410 40 L N -1.604 119.577 121.223 -0.069 0.000 2.027 40 L HA -0.343 nan 4.340 nan 0.000 0.206 40 L C 2.121 178.936 176.870 -0.091 0.000 1.074 40 L CA 2.986 57.782 54.840 -0.074 0.000 0.745 40 L CB -0.382 41.640 42.059 -0.062 0.000 0.898 40 L HN -0.262 7.948 8.230 -0.033 0.000 0.433 41 A N -3.097 119.673 122.820 -0.082 0.000 2.066 41 A HA -0.152 nan 4.320 nan 0.000 0.218 41 A C 1.073 178.593 177.584 -0.106 0.000 1.157 41 A CA 2.662 54.654 52.037 -0.076 0.000 0.670 41 A CB -0.132 18.845 19.000 -0.038 0.000 0.804 41 A HN -0.212 7.901 8.150 -0.063 0.000 0.453 42 T N -6.719 107.726 114.554 -0.181 0.000 3.134 42 T HA 0.125 nan 4.350 nan 0.000 0.260 42 T C -0.441 174.194 174.700 -0.107 0.000 1.027 42 T CA -1.054 60.952 62.100 -0.157 0.000 0.913 42 T CB -0.122 68.588 68.868 -0.264 0.000 1.046 42 T HN -0.525 7.460 8.240 -0.239 0.111 0.553 43 R N 0.527 120.951 120.500 -0.126 0.000 2.711 43 R HA 0.485 nan 4.340 nan 0.000 0.284 43 R C -1.472 174.739 176.300 -0.147 0.000 0.968 43 R CA -2.866 53.147 56.100 -0.145 0.000 0.924 43 R CB 2.716 32.905 30.300 -0.185 0.000 1.162 43 R HN -0.866 7.325 8.270 -0.132 0.000 0.465 44 S N 1.189 116.784 115.700 -0.175 0.000 2.624 44 S HA 0.130 nan 4.470 nan 0.000 0.263 44 S C 0.983 175.489 174.600 -0.156 0.000 1.287 44 S CA -0.772 57.343 58.200 -0.142 0.000 0.990 44 S CB 1.395 64.519 63.200 -0.127 0.000 0.950 44 S HN -0.032 8.395 8.310 -0.228 -0.254 0.561 45 N N 2.358 120.987 118.700 -0.119 0.000 2.149 45 N HA -0.375 nan 4.740 nan 0.000 0.188 45 N C 1.336 176.785 175.510 -0.101 0.000 1.019 45 N CA 3.491 56.477 53.050 -0.107 0.000 0.857 45 N CB -0.004 38.431 38.487 -0.087 0.000 0.997 45 N HN 0.191 8.977 8.380 -0.102 -0.467 0.426 46 A N -1.361 121.396 122.820 -0.104 0.000 1.969 46 A HA -0.220 nan 4.320 nan 0.000 0.218 46 A C 2.326 179.829 177.584 -0.135 0.000 1.169 46 A CA 2.655 54.638 52.037 -0.090 0.000 0.635 46 A CB -0.715 18.240 19.000 -0.075 0.000 0.810 46 A HN 0.285 8.374 8.150 -0.101 0.000 0.445 47 Q N -1.604 118.024 119.800 -0.287 0.000 2.119 47 Q HA -0.365 nan 4.340 nan 0.000 0.201 47 Q C 2.625 178.490 176.000 -0.226 0.000 0.972 47 Q CA 3.140 58.601 55.803 -0.570 0.000 0.847 47 Q CB -0.097 27.962 28.738 -1.132 0.000 0.903 47 Q HN -0.559 7.459 8.270 -0.282 0.084 0.433 48 R N -0.478 119.935 120.500 -0.144 0.000 2.120 48 R HA -0.339 nan 4.340 nan 0.000 0.234 48 R C 2.643 178.946 176.300 0.004 0.000 1.123 48 R CA 3.573 59.647 56.100 -0.044 0.000 0.975 48 R CB -0.289 29.968 30.300 -0.071 0.000 0.866 48 R HN -0.021 8.139 8.270 -0.183 0.000 0.446 49 Q N -2.219 117.576 119.800 -0.009 0.000 2.230 49 Q HA -0.183 nan 4.340 nan 0.000 0.202 49 Q C 2.370 178.413 176.000 0.072 0.000 0.963 49 Q CA 2.438 58.255 55.803 0.024 0.000 0.866 49 Q CB -0.708 28.036 28.738 0.009 0.000 0.931 49 Q HN -0.094 8.044 8.270 -0.045 0.105 0.452 50 Q N 0.039 119.907 119.800 0.114 0.000 2.163 50 Q HA -0.177 nan 4.340 nan 0.000 0.198 50 Q C 2.549 178.675 176.000 0.210 0.000 0.954 50 Q CA 2.716 58.627 55.803 0.180 0.000 0.851 50 Q CB -0.031 28.884 28.738 0.294 0.000 0.928 50 Q HN -0.751 7.440 8.270 0.086 0.130 0.459 51 I N 1.341 122.070 120.570 0.265 0.000 2.163 51 I HA -0.625 nan 4.170 nan 0.000 0.243 51 I C 1.622 177.848 176.117 0.182 0.000 1.085 51 I CA 4.597 66.033 61.300 0.227 0.000 1.347 51 I CB -0.364 37.767 38.000 0.218 0.000 1.044 51 I HN 0.262 8.648 8.210 0.295 0.000 0.408 52 K N -0.979 119.503 120.400 0.136 0.000 2.063 52 K HA -0.414 nan 4.320 nan 0.000 0.208 52 K C 2.572 179.259 176.600 0.145 0.000 1.048 52 K CA 4.177 60.542 56.287 0.129 0.000 0.928 52 K CB -0.247 32.303 32.500 0.082 0.000 0.713 52 K HN -0.222 8.097 8.250 0.114 0.000 0.442 53 T N 2.061 116.681 114.554 0.110 0.000 2.821 53 T HA -0.231 nan 4.350 nan 0.000 0.267 53 T C 2.199 176.932 174.700 0.055 0.000 1.046 53 T CA 4.836 66.982 62.100 0.077 0.000 1.139 53 T CB -0.702 68.201 68.868 0.059 0.000 0.871 53 T HN -0.538 7.764 8.240 0.104 0.000 0.454 54 D N 2.570 123.007 120.400 0.062 0.000 2.144 54 D HA -0.198 nan 4.640 nan 0.000 0.200 54 D C 1.522 177.814 176.300 -0.013 0.000 0.978 54 D CA 3.514 57.514 54.000 0.001 0.000 0.833 54 D CB -0.543 40.255 40.800 -0.005 0.000 0.961 54 D HN -0.332 8.090 8.370 0.086 0.000 0.470 55 Y N 0.579 120.886 120.300 0.013 0.000 2.089 55 Y HA -0.453 nan 4.550 nan 0.000 0.282 55 Y C 1.685 177.603 175.900 0.030 0.000 1.139 55 Y CA 4.580 62.741 58.100 0.103 0.000 1.123 55 Y CB 0.112 38.666 38.460 0.157 0.000 0.980 55 Y HN 0.180 8.621 8.280 0.267 0.000 0.493 56 T N 1.003 115.655 114.554 0.163 0.000 2.759 56 T HA -0.457 nan 4.350 nan 0.000 0.269 56 T C 2.360 176.990 174.700 -0.117 0.000 1.042 56 T CA 4.908 66.989 62.100 -0.031 0.000 1.140 56 T CB -0.687 68.076 68.868 -0.175 0.000 0.864 56 T HN -0.295 8.081 8.240 0.227 0.000 0.455 57 T N 4.016 118.494 114.554 -0.127 0.000 2.812 57 T HA -0.146 nan 4.350 nan 0.000 0.264 57 T C 1.698 176.240 174.700 -0.263 0.000 1.042 57 T CA 3.549 65.557 62.100 -0.153 0.000 1.140 57 T CB -0.522 68.277 68.868 -0.115 0.000 0.870 57 T HN -0.394 7.794 8.240 -0.086 0.000 0.445 58 L N -0.611 120.344 121.223 -0.448 0.000 1.994 58 L HA -0.274 nan 4.340 nan 0.000 0.208 58 L C 1.587 177.956 176.870 -0.835 0.000 1.071 58 L CA 3.207 57.568 54.840 -0.799 0.000 0.745 58 L CB 0.427 41.670 42.059 -1.361 0.000 0.892 58 L HN 0.001 7.989 8.230 -0.403 0.000 0.431 59 F N -5.491 114.297 119.950 -0.270 0.000 2.721 59 F HA 0.118 nan 4.527 nan 0.000 0.301 59 F C 0.953 176.665 175.800 -0.146 0.000 1.096 59 F CA -0.743 57.106 58.000 -0.251 0.000 1.308 59 F CB 0.351 39.080 39.000 -0.452 0.000 1.086 59 F HN 0.023 7.979 8.300 -0.574 0.000 0.587 60 G N -1.216 107.572 108.800 -0.021 0.000 2.155 60 G HA2 -0.392 nan 3.960 nan 0.000 0.257 60 G HA3 -0.392 nan 3.960 nan 0.000 0.257 60 G C -1.315 173.585 174.900 0.000 0.000 0.983 60 G CA 0.565 45.654 45.100 -0.019 0.000 0.676 60 G HN -0.045 8.101 8.290 -0.096 0.086 0.528 61 K N -1.302 119.128 120.400 0.050 0.000 2.426 61 K HA 0.210 nan 4.320 nan 0.000 0.251 61 K C -1.634 175.033 176.600 0.113 0.000 0.941 61 K CA -1.642 54.706 56.287 0.101 0.000 0.808 61 K CB 2.847 35.456 32.500 0.181 0.000 1.265 61 K HN -0.697 7.567 8.250 0.088 0.039 0.432 62 H N 1.247 120.414 119.070 0.161 0.000 2.525 62 H HA 0.132 nan 4.556 nan 0.000 0.339 62 H C 0.962 176.317 175.328 0.045 0.000 1.109 62 H CA 0.233 56.361 56.048 0.133 0.000 1.352 62 H CB 1.133 30.928 29.762 0.055 0.000 1.461 62 H HN 0.133 8.728 8.280 0.290 -0.141 0.533 63 L N 3.694 124.923 121.223 0.009 0.000 2.089 63 L HA -0.478 nan 4.340 nan 0.000 0.213 63 L C 1.098 177.861 176.870 -0.178 0.000 1.079 63 L CA 4.062 58.673 54.840 -0.381 0.000 0.758 63 L CB -0.001 41.817 42.059 -0.401 0.000 0.891 63 L HN 0.516 8.816 8.230 0.116 0.000 0.433 64 E N -2.402 117.770 120.200 -0.046 0.000 2.085 64 E HA -0.465 nan 4.350 nan 0.000 0.194 64 E C 2.022 178.602 176.600 -0.034 0.000 0.994 64 E CA 4.038 60.411 56.400 -0.046 0.000 0.801 64 E CB -0.949 28.735 29.700 -0.027 0.000 0.743 64 E HN 0.207 8.577 8.360 0.019 0.001 0.453 65 D N -1.533 118.876 120.400 0.014 0.000 2.178 65 D HA -0.179 nan 4.640 nan 0.000 0.202 65 D C 2.497 178.801 176.300 0.007 0.000 0.974 65 D CA 3.001 57.016 54.000 0.024 0.000 0.841 65 D CB -0.520 40.325 40.800 0.075 0.000 0.953 65 D HN -0.387 7.937 8.370 0.064 0.084 0.478 66 E N 0.289 120.482 120.200 -0.012 0.000 2.028 66 E HA -0.217 nan 4.350 nan 0.000 0.191 66 E C 2.519 179.086 176.600 -0.055 0.000 0.988 66 E CA 2.862 59.245 56.400 -0.030 0.000 0.799 66 E CB -0.008 29.645 29.700 -0.079 0.000 0.755 66 E HN -0.701 7.536 8.360 -0.017 0.113 0.447 67 L N -1.051 120.117 121.223 -0.091 0.000 2.083 67 L HA -0.367 nan 4.340 nan 0.000 0.209 67 L C 2.095 178.926 176.870 -0.064 0.000 1.083 67 L CA 3.083 57.868 54.840 -0.093 0.000 0.752 67 L CB -0.530 41.449 42.059 -0.133 0.000 0.899 67 L HN -0.024 8.137 8.230 -0.115 0.000 0.433 68 K N -1.163 119.207 120.400 -0.049 0.000 2.147 68 K HA -0.303 nan 4.320 nan 0.000 0.205 68 K C 1.587 178.177 176.600 -0.017 0.000 1.049 68 K CA 3.246 59.513 56.287 -0.033 0.000 0.936 68 K CB -0.271 32.215 32.500 -0.024 0.000 0.722 68 K HN -0.128 8.092 8.250 -0.049 0.000 0.446 69 S N -1.907 113.786 115.700 -0.011 0.000 2.377 69 S HA -0.121 nan 4.470 nan 0.000 0.223 69 S C 1.578 176.178 174.600 0.001 0.000 1.030 69 S CA 2.478 60.677 58.200 -0.002 0.000 0.970 69 S CB 0.141 63.343 63.200 0.003 0.000 0.830 69 S HN -0.611 7.682 8.310 -0.014 0.008 0.473 70 E N 0.952 121.151 120.200 -0.003 0.000 2.106 70 E HA -0.131 nan 4.350 nan 0.000 0.192 70 E C 0.523 177.139 176.600 0.027 0.000 0.984 70 E CA 2.022 58.428 56.400 0.011 0.000 0.806 70 E CB 0.656 30.359 29.700 0.006 0.000 0.750 70 E HN -0.434 7.919 8.360 -0.013 0.000 0.458 71 L N -2.890 118.340 121.223 0.012 0.000 2.335 71 L HA 0.216 nan 4.340 nan 0.000 0.268 71 L C -0.616 176.269 176.870 0.025 0.000 1.016 71 L CA -1.094 53.769 54.840 0.038 0.000 0.805 71 L CB 1.598 43.642 42.059 -0.025 0.000 1.311 71 L HN -0.023 8.108 8.230 -0.011 0.093 0.456 72 S N -1.538 114.192 115.700 0.049 0.000 2.579 72 S HA 0.189 nan 4.470 nan 0.000 0.272 72 S C -0.066 174.544 174.600 0.018 0.000 1.141 72 S CA -0.540 57.675 58.200 0.025 0.000 0.843 72 S CB 2.680 65.895 63.200 0.026 0.000 1.122 72 S HN -0.032 8.340 8.310 0.104 0.000 0.468 73 G N 4.248 113.038 108.800 -0.017 0.000 2.652 73 G HA2 -0.510 nan 3.960 nan 0.000 0.318 73 G HA3 -0.510 nan 3.960 nan 0.000 0.318 73 G C 0.438 175.273 174.900 -0.109 0.000 1.295 73 G CA 1.585 46.652 45.100 -0.054 0.000 0.999 73 G HN 0.632 8.912 8.290 -0.017 0.000 0.548 74 N N 2.000 120.570 118.700 -0.217 0.000 2.396 74 N HA -0.089 nan 4.740 nan 0.000 0.180 74 N C 1.740 177.073 175.510 -0.296 0.000 1.028 74 N CA 2.134 54.902 53.050 -0.470 0.000 0.893 74 N CB -0.264 37.547 38.487 -1.126 0.000 0.967 74 N HN 0.179 8.441 8.380 -0.197 0.000 0.440 75 Y N 1.199 121.391 120.300 -0.180 0.000 2.220 75 Y HA -0.296 nan 4.550 nan 0.000 0.291 75 Y C 1.393 177.281 175.900 -0.019 0.000 1.129 75 Y CA 2.184 60.281 58.100 -0.005 0.000 1.161 75 Y CB 0.141 38.619 38.460 0.030 0.000 0.997 75 Y HN -0.517 7.773 8.280 0.063 0.028 0.522 76 E N -0.140 119.994 120.200 -0.110 0.000 2.051 76 E HA -0.521 nan 4.350 nan 0.000 0.192 76 E C 2.016 178.535 176.600 -0.135 0.000 0.991 76 E CA 3.309 59.613 56.400 -0.160 0.000 0.799 76 E CB -0.132 29.521 29.700 -0.078 0.000 0.748 76 E HN -0.433 7.925 8.360 -0.003 0.000 0.449 77 A N -1.468 121.297 122.820 -0.092 0.000 1.902 77 A HA -0.232 nan 4.320 nan 0.000 0.217 77 A C 2.080 179.652 177.584 -0.020 0.000 1.181 77 A CA 3.053 55.062 52.037 -0.046 0.000 0.623 77 A CB -0.810 18.164 19.000 -0.044 0.000 0.818 77 A HN -0.104 7.988 8.150 -0.096 0.000 0.443 78 A N -2.525 120.289 122.820 -0.010 0.000 1.968 78 A HA -0.217 nan 4.320 nan 0.000 0.217 78 A C 1.872 179.419 177.584 -0.061 0.000 1.169 78 A CA 2.605 54.672 52.037 0.051 0.000 0.638 78 A CB -0.567 18.569 19.000 0.227 0.000 0.812 78 A HN 0.030 8.159 8.150 -0.035 0.000 0.446 79 A N -0.707 122.005 122.820 -0.180 0.000 1.898 79 A HA -0.189 nan 4.320 nan 0.000 0.216 79 A C 2.001 179.479 177.584 -0.177 0.000 1.181 79 A CA 2.792 54.681 52.037 -0.247 0.000 0.620 79 A CB -0.501 18.232 19.000 -0.445 0.000 0.819 79 A HN -0.016 7.999 8.150 -0.225 0.000 0.442 80 L N -2.228 118.908 121.223 -0.145 0.000 2.141 80 L HA -0.272 nan 4.340 nan 0.000 0.209 80 L C 2.757 179.571 176.870 -0.094 0.000 1.094 80 L CA 2.133 56.914 54.840 -0.099 0.000 0.763 80 L CB -0.825 41.196 42.059 -0.063 0.000 0.908 80 L HN -0.010 8.130 8.230 -0.151 0.000 0.437 81 A N -0.180 122.577 122.820 -0.105 0.000 1.933 81 A HA -0.247 nan 4.320 nan 0.000 0.218 81 A C 2.378 179.676 177.584 -0.476 0.000 1.175 81 A CA 2.901 54.769 52.037 -0.282 0.000 0.628 81 A CB -0.748 18.129 19.000 -0.206 0.000 0.814 81 A HN -0.117 7.994 8.150 -0.066 0.000 0.444 82 L N -2.936 118.113 121.223 -0.291 0.000 2.291 82 L HA -0.157 nan 4.340 nan 0.000 0.214 82 L C 1.013 177.763 176.870 -0.199 0.000 1.120 82 L CA 2.405 57.096 54.840 -0.249 0.000 0.799 82 L CB 0.087 42.045 42.059 -0.169 0.000 0.925 82 L HN -0.528 7.467 8.230 -0.213 0.107 0.446 83 L N -3.615 117.510 121.223 -0.164 0.000 2.509 83 L HA -0.079 nan 4.340 nan 0.000 0.222 83 L C -0.208 176.605 176.870 -0.096 0.000 1.123 83 L CA -0.043 54.730 54.840 -0.113 0.000 0.856 83 L CB -0.114 41.892 42.059 -0.089 0.000 0.985 83 L HN -0.876 7.119 8.230 -0.165 0.135 0.456 84 R N -0.847 119.581 120.500 -0.120 0.000 2.438 84 R HA -0.016 nan 4.340 nan 0.000 0.287 84 R C -0.559 175.714 176.300 -0.044 0.000 1.077 84 R CA -1.730 54.341 56.100 -0.049 0.000 1.034 84 R CB -0.004 30.318 30.300 0.037 0.000 0.993 84 R HN -0.878 7.123 8.270 -0.195 0.152 0.459 85 K N 5.565 125.965 120.400 -0.001 0.000 2.436 85 K HA 0.092 nan 4.320 nan 0.000 0.275 85 K C -0.557 176.073 176.600 0.051 0.000 0.999 85 K CA -0.762 55.529 56.287 0.007 0.000 0.980 85 K CB 0.251 32.757 32.500 0.010 0.000 0.919 85 K HN -0.324 8.098 8.250 0.008 -0.168 0.484 86 P HA -0.278 nan 4.420 nan 0.000 0.215 86 P C 0.315 177.715 177.300 0.165 0.000 1.157 86 P CA 2.730 65.889 63.100 0.099 0.000 0.868 86 P CB 0.064 31.798 31.700 0.057 0.000 0.788 87 D N -3.425 117.042 120.400 0.112 0.000 2.123 87 D HA -0.357 nan 4.640 nan 0.000 0.196 87 D C 2.074 178.448 176.300 0.124 0.000 0.992 87 D CA 3.111 57.175 54.000 0.107 0.000 0.833 87 D CB -1.492 39.353 40.800 0.075 0.000 0.954 87 D HN 0.451 8.869 8.370 0.081 0.000 0.455 88 E N 0.196 120.465 120.200 0.114 0.000 2.106 88 E HA -0.270 nan 4.350 nan 0.000 0.192 88 E C 2.442 179.144 176.600 0.171 0.000 0.984 88 E CA 2.249 58.709 56.400 0.100 0.000 0.806 88 E CB -0.198 29.536 29.700 0.057 0.000 0.750 88 E HN -0.746 7.658 8.360 0.098 0.015 0.458 89 F N 1.722 121.695 119.950 0.038 0.000 2.102 89 F HA -0.307 nan 4.527 nan 0.000 0.298 89 F C 0.917 176.770 175.800 0.089 0.000 1.105 89 F CA 3.266 61.297 58.000 0.051 0.000 1.239 89 F CB 0.153 39.172 39.000 0.032 0.000 0.991 89 F HN -0.154 8.248 8.300 0.312 0.085 0.474 90 L N -1.936 119.320 121.223 0.055 0.000 2.046 90 L HA -0.519 nan 4.340 nan 0.000 0.208 90 L C 2.000 178.906 176.870 0.059 0.000 1.077 90 L CA 2.999 57.819 54.840 -0.033 0.000 0.747 90 L CB -0.773 41.324 42.059 0.063 0.000 0.896 90 L HN -0.470 7.886 8.230 0.210 0.000 0.432 91 A N -1.408 121.510 122.820 0.163 0.000 1.892 91 A HA -0.452 nan 4.320 nan 0.000 0.218 91 A C 1.992 179.821 177.584 0.408 0.000 1.188 91 A CA 3.318 55.553 52.037 0.329 0.000 0.631 91 A CB -1.189 17.980 19.000 0.281 0.000 0.822 91 A HN 0.123 8.363 8.150 0.149 0.000 0.447 92 E N -1.584 118.776 120.200 0.268 0.000 2.051 92 E HA -0.384 nan 4.350 nan 0.000 0.192 92 E C 2.321 178.999 176.600 0.130 0.000 0.991 92 E CA 3.098 59.654 56.400 0.261 0.000 0.799 92 E CB -0.113 29.692 29.700 0.175 0.000 0.748 92 E HN -0.272 8.085 8.360 0.180 0.111 0.449 93 Q N -1.478 118.290 119.800 -0.053 0.000 2.181 93 Q HA -0.283 nan 4.340 nan 0.000 0.205 93 Q C 3.047 179.050 176.000 0.006 0.000 0.980 93 Q CA 2.464 58.201 55.803 -0.110 0.000 0.862 93 Q CB -0.460 28.116 28.738 -0.271 0.000 0.905 93 Q HN 0.155 8.331 8.270 -0.156 0.000 0.429 94 L N -1.383 119.890 121.223 0.084 0.000 2.056 94 L HA -0.403 nan 4.340 nan 0.000 0.207 94 L C 1.818 178.771 176.870 0.137 0.000 1.078 94 L CA 2.843 57.748 54.840 0.108 0.000 0.749 94 L CB -0.520 41.622 42.059 0.139 0.000 0.901 94 L HN 0.159 8.439 8.230 0.104 0.012 0.433 95 H N -0.226 118.904 119.070 0.099 0.000 2.267 95 H HA -0.438 nan 4.556 nan 0.000 0.297 95 H C 1.596 176.881 175.328 -0.071 0.000 1.080 95 H CA 4.077 60.089 56.048 -0.060 0.000 1.278 95 H CB 0.042 29.544 29.762 -0.434 0.000 1.365 95 H HN -0.696 7.710 8.280 0.342 0.079 0.489 96 A N -2.453 120.364 122.820 -0.005 0.000 1.917 96 A HA -0.319 nan 4.320 nan 0.000 0.219 96 A C 1.533 179.078 177.584 -0.066 0.000 1.182 96 A CA 2.824 54.833 52.037 -0.045 0.000 0.633 96 A CB -0.850 18.157 19.000 0.011 0.000 0.819 96 A HN -0.274 7.942 8.150 0.110 0.000 0.448 97 A N -2.719 120.080 122.820 -0.036 0.000 1.933 97 A HA -0.210 nan 4.320 nan 0.000 0.218 97 A C 2.049 179.609 177.584 -0.040 0.000 1.175 97 A CA 2.464 54.488 52.037 -0.021 0.000 0.628 97 A CB 0.001 19.005 19.000 0.007 0.000 0.814 97 A HN -0.492 7.651 8.150 -0.012 0.000 0.444 98 M N -3.707 115.847 119.600 -0.077 0.000 2.556 98 M HA -0.055 nan 4.480 nan 0.000 0.264 98 M C 1.303 177.525 176.300 -0.130 0.000 1.163 98 M CA 2.927 58.176 55.300 -0.085 0.000 1.186 98 M CB 1.154 33.706 32.600 -0.080 0.000 1.321 98 M HN -0.655 7.442 8.290 -0.093 0.137 0.485 99 K N -2.504 117.747 120.400 -0.248 0.000 2.827 99 K HA 0.143 nan 4.320 nan 0.000 0.222 99 K C 0.264 176.758 176.600 -0.177 0.000 1.114 99 K CA -1.600 54.535 56.287 -0.253 0.000 1.206 99 K CB -1.508 30.712 32.500 -0.467 0.000 1.035 99 K HN -0.104 7.953 8.250 -0.322 0.000 0.464 100 G N -1.089 107.643 108.800 -0.115 0.000 2.857 100 G HA2 0.171 nan 3.960 nan 0.000 0.217 100 G HA3 0.171 nan 3.960 nan 0.000 0.217 100 G C -1.068 173.803 174.900 -0.048 0.000 1.357 100 G CA -1.278 43.779 45.100 -0.072 0.000 1.033 100 G HN -0.444 7.715 8.290 -0.101 0.070 0.571 101 L N 2.109 123.312 121.223 -0.032 0.000 2.325 101 L HA -0.077 nan 4.340 nan 0.000 0.284 101 L C 0.262 177.120 176.870 -0.021 0.000 1.089 101 L CA 0.521 55.347 54.840 -0.023 0.000 0.836 101 L CB -0.454 41.594 42.059 -0.017 0.000 1.184 101 L HN 0.074 8.286 8.230 -0.030 0.000 0.444 102 G N 4.612 113.401 108.800 -0.018 0.000 2.660 102 G HA2 -0.180 nan 3.960 nan 0.000 0.215 102 G HA3 -0.180 nan 3.960 nan 0.000 0.215 102 G C -2.043 172.850 174.900 -0.013 0.000 1.345 102 G CA -0.686 44.406 45.100 -0.014 0.000 0.877 102 G HN 0.091 8.370 8.290 -0.019 0.000 0.549 103 T N 1.219 115.770 114.554 -0.004 0.000 2.886 103 T HA 0.219 nan 4.350 nan 0.000 0.292 103 T C -1.396 173.312 174.700 0.013 0.000 1.012 103 T CA -0.279 61.827 62.100 0.009 0.000 0.982 103 T CB 2.777 71.667 68.868 0.036 0.000 1.018 103 T HN 0.128 8.365 8.240 -0.005 0.000 0.451 104 D N 5.397 125.807 120.400 0.017 0.000 2.483 104 D HA 0.170 nan 4.640 nan 0.000 0.220 104 D C 0.309 176.646 176.300 0.060 0.000 1.173 104 D CA -1.896 52.120 54.000 0.028 0.000 0.964 104 D CB 0.148 40.963 40.800 0.024 0.000 1.046 104 D HN 0.095 8.358 8.370 0.009 0.113 0.517 105 E N 3.972 124.209 120.200 0.062 0.000 2.097 105 E HA -0.440 nan 4.350 nan 0.000 0.196 105 E C 1.898 178.590 176.600 0.153 0.000 1.000 105 E CA 3.637 60.108 56.400 0.117 0.000 0.804 105 E CB -0.119 29.558 29.700 -0.038 0.000 0.740 105 E HN -0.254 8.097 8.360 0.028 0.026 0.454 106 N N -1.418 117.333 118.700 0.085 0.000 2.244 106 N HA -0.198 nan 4.740 nan 0.000 0.183 106 N C 1.482 177.062 175.510 0.117 0.000 1.016 106 N CA 2.127 55.235 53.050 0.096 0.000 0.866 106 N CB 0.171 38.694 38.487 0.060 0.000 0.980 106 N HN -0.127 8.257 8.380 0.050 0.027 0.430 107 A N 0.885 123.762 122.820 0.094 0.000 1.902 107 A HA -0.218 nan 4.320 nan 0.000 0.217 107 A C 1.863 179.504 177.584 0.094 0.000 1.181 107 A CA 2.812 54.900 52.037 0.086 0.000 0.623 107 A CB -0.634 18.395 19.000 0.050 0.000 0.818 107 A HN -0.653 7.634 8.150 0.076 -0.091 0.443 108 L N -2.417 118.864 121.223 0.097 0.000 2.083 108 L HA -0.423 nan 4.340 nan 0.000 0.209 108 L C 2.259 179.178 176.870 0.082 0.000 1.083 108 L CA 3.042 57.924 54.840 0.070 0.000 0.752 108 L CB -0.373 41.724 42.059 0.063 0.000 0.899 108 L HN -0.634 7.660 8.230 0.107 0.000 0.433 109 I N -0.306 120.357 120.570 0.155 0.000 2.233 109 I HA -0.582 nan 4.170 nan 0.000 0.243 109 I C 1.898 178.102 176.117 0.144 0.000 1.093 109 I CA 4.250 65.641 61.300 0.152 0.000 1.380 109 I CB -0.401 37.724 38.000 0.208 0.000 1.067 109 I HN -0.427 7.899 8.210 0.193 0.000 0.413 110 D N 0.283 120.814 120.400 0.217 0.000 2.149 110 D HA -0.345 nan 4.640 nan 0.000 0.194 110 D C 2.530 178.980 176.300 0.251 0.000 1.001 110 D CA 3.806 57.989 54.000 0.306 0.000 0.849 110 D CB -0.393 40.604 40.800 0.328 0.000 0.939 110 D HN -0.516 7.982 8.370 0.214 0.000 0.449 111 I N -2.498 118.166 120.570 0.157 0.000 2.494 111 I HA -0.224 nan 4.170 nan 0.000 0.250 111 I C 1.838 177.989 176.117 0.057 0.000 1.112 111 I CA 3.223 64.589 61.300 0.110 0.000 1.438 111 I CB 0.516 38.556 38.000 0.068 0.000 1.111 111 I HN -0.613 7.671 8.210 0.137 0.009 0.431 112 L N -2.258 118.975 121.223 0.016 0.000 2.249 112 L HA 0.004 nan 4.340 nan 0.000 0.207 112 L C 1.568 178.420 176.870 -0.030 0.000 1.090 112 L CA 2.232 57.055 54.840 -0.029 0.000 0.802 112 L CB 0.720 42.732 42.059 -0.078 0.000 0.947 112 L HN -0.226 8.017 8.230 0.021 0.000 0.453 113 C N -3.475 115.811 119.300 -0.022 0.000 2.562 113 C HA -0.036 nan 4.460 nan 0.000 0.266 113 C C 0.405 175.367 174.990 -0.047 0.000 1.382 113 C CA 1.086 60.078 59.018 -0.043 0.000 1.742 113 C CB -0.937 26.768 27.740 -0.058 0.000 1.812 113 C HN -0.494 7.735 8.230 -0.001 0.000 0.559 114 T N -6.237 108.307 114.554 -0.018 0.000 3.129 114 T HA 0.137 nan 4.350 nan 0.000 0.267 114 T C -0.161 174.592 174.700 0.087 0.000 1.018 114 T CA -0.485 61.620 62.100 0.009 0.000 0.903 114 T CB 0.110 68.984 68.868 0.009 0.000 1.067 114 T HN -0.342 7.866 8.240 0.018 0.042 0.549 115 Q N 1.078 120.902 119.800 0.039 0.000 2.257 115 Q HA 0.346 nan 4.340 nan 0.000 0.262 115 Q C -0.214 175.740 176.000 -0.077 0.000 0.997 115 Q CA -1.822 53.982 55.803 0.002 0.000 0.873 115 Q CB 2.515 31.250 28.738 -0.005 0.000 1.312 115 Q HN -0.470 7.751 8.270 0.024 0.064 0.450 116 S N 2.253 117.898 115.700 -0.092 0.000 2.661 116 S HA 0.113 nan 4.470 nan 0.000 0.265 116 S C 0.441 174.973 174.600 -0.113 0.000 1.225 116 S CA -0.873 57.245 58.200 -0.137 0.000 0.986 116 S CB 2.202 65.338 63.200 -0.107 0.000 1.008 116 S HN 0.105 8.658 8.310 -0.051 -0.274 0.565 117 N N 1.969 120.609 118.700 -0.100 0.000 2.106 117 N HA -0.254 nan 4.740 nan 0.000 0.188 117 N C 2.023 177.499 175.510 -0.057 0.000 1.029 117 N CA 3.233 56.221 53.050 -0.104 0.000 0.848 117 N CB -0.289 38.197 38.487 -0.002 0.000 1.007 117 N HN 0.243 8.868 8.380 -0.103 -0.307 0.423 118 A N -0.682 122.167 122.820 0.049 0.000 1.972 118 A HA -0.225 nan 4.320 nan 0.000 0.219 118 A C 2.231 179.853 177.584 0.063 0.000 1.169 118 A CA 2.715 54.819 52.037 0.112 0.000 0.635 118 A CB -0.712 18.328 19.000 0.067 0.000 0.810 118 A HN 0.162 8.321 8.150 0.016 0.000 0.446 119 Q N -1.412 118.392 119.800 0.007 0.000 2.123 119 Q HA -0.292 nan 4.340 nan 0.000 0.199 119 Q C 2.473 178.464 176.000 -0.015 0.000 0.966 119 Q CA 2.757 58.566 55.803 0.010 0.000 0.845 119 Q CB -0.009 28.734 28.738 0.008 0.000 0.907 119 Q HN -0.603 7.659 8.270 -0.013 0.000 0.439 120 I N 0.415 120.926 120.570 -0.099 0.000 2.286 120 I HA -0.442 nan 4.170 nan 0.000 0.248 120 I C 2.080 178.115 176.117 -0.137 0.000 1.115 120 I CA 2.766 63.970 61.300 -0.160 0.000 1.392 120 I CB -0.974 36.861 38.000 -0.274 0.000 1.065 120 I HN -0.044 8.012 8.210 -0.124 0.079 0.418 121 H N -1.084 117.986 119.070 0.001 0.000 2.421 121 H HA -0.233 nan 4.556 nan 0.000 0.298 121 H C 2.276 177.616 175.328 0.019 0.000 1.087 121 H CA 3.543 59.594 56.048 0.006 0.000 1.330 121 H CB -0.435 29.328 29.762 0.001 0.000 1.388 121 H HN -0.231 7.910 8.280 -0.208 0.015 0.526 122 A N -0.397 122.502 122.820 0.131 0.000 1.874 122 A HA -0.156 nan 4.320 nan 0.000 0.214 122 A C 1.797 179.434 177.584 0.090 0.000 1.189 122 A CA 2.950 55.044 52.037 0.095 0.000 0.615 122 A CB -0.457 18.587 19.000 0.075 0.000 0.830 122 A HN -0.542 7.577 8.150 0.111 0.097 0.443 123 I N -1.422 119.193 120.570 0.075 0.000 2.226 123 I HA -0.657 nan 4.170 nan 0.000 0.245 123 I C 2.039 178.223 176.117 0.112 0.000 1.100 123 I CA 4.284 65.638 61.300 0.090 0.000 1.374 123 I CB -0.237 37.798 38.000 0.058 0.000 1.057 123 I HN 0.070 8.312 8.210 0.054 0.000 0.413 124 K N -0.959 119.484 120.400 0.072 0.000 2.032 124 K HA -0.414 nan 4.320 nan 0.000 0.209 124 K C 2.213 178.900 176.600 0.145 0.000 1.048 124 K CA 3.750 60.086 56.287 0.080 0.000 0.927 124 K CB -0.327 32.208 32.500 0.058 0.000 0.712 124 K HN 0.136 8.412 8.250 0.044 0.000 0.441 125 A N -1.230 121.665 122.820 0.124 0.000 1.858 125 A HA -0.228 nan 4.320 nan 0.000 0.216 125 A C 1.935 179.583 177.584 0.107 0.000 1.190 125 A CA 2.945 55.046 52.037 0.107 0.000 0.617 125 A CB -0.902 18.145 19.000 0.079 0.000 0.827 125 A HN -0.626 7.594 8.150 0.116 0.000 0.443 126 A N -1.439 121.443 122.820 0.103 0.000 1.940 126 A HA -0.298 nan 4.320 nan 0.000 0.219 126 A C 1.676 179.310 177.584 0.084 0.000 1.176 126 A CA 2.891 54.969 52.037 0.069 0.000 0.631 126 A CB -0.779 18.267 19.000 0.077 0.000 0.814 126 A HN -0.199 8.015 8.150 0.106 0.000 0.446 127 F N -0.380 119.599 119.950 0.048 0.000 2.146 127 F HA -0.380 nan 4.527 nan 0.000 0.298 127 F C 1.203 177.060 175.800 0.094 0.000 1.096 127 F CA 3.412 61.496 58.000 0.140 0.000 1.275 127 F CB 0.346 39.459 39.000 0.189 0.000 1.008 127 F HN -0.383 8.117 8.300 0.347 0.008 0.480 128 K N -0.059 120.551 120.400 0.349 0.000 2.063 128 K HA -0.369 nan 4.320 nan 0.000 0.208 128 K C 2.452 179.071 176.600 0.032 0.000 1.048 128 K CA 2.510 58.923 56.287 0.211 0.000 0.928 128 K CB -0.757 31.847 32.500 0.173 0.000 0.713 128 K HN -0.531 7.939 8.250 0.365 0.000 0.442 129 L N -1.187 120.025 121.223 -0.019 0.000 2.027 129 L HA -0.255 nan 4.340 nan 0.000 0.206 129 L C 1.829 178.568 176.870 -0.219 0.000 1.074 129 L CA 3.191 57.977 54.840 -0.089 0.000 0.745 129 L CB 0.154 42.171 42.059 -0.070 0.000 0.898 129 L HN -0.355 7.892 8.230 0.027 0.000 0.433 130 L N -2.968 118.011 121.223 -0.407 0.000 2.072 130 L HA -0.327 nan 4.340 nan 0.000 0.205 130 L C 1.467 177.815 176.870 -0.870 0.000 1.079 130 L CA 2.632 57.022 54.840 -0.750 0.000 0.752 130 L CB 0.568 41.870 42.059 -1.261 0.000 0.906 130 L HN -0.034 7.989 8.230 -0.346 0.000 0.436 131 Y N -6.453 113.627 120.300 -0.367 0.000 2.481 131 Y HA 0.170 nan 4.550 nan 0.000 0.247 131 Y C 0.305 176.089 175.900 -0.194 0.000 1.151 131 Y CA -1.328 56.529 58.100 -0.405 0.000 1.238 131 Y CB 0.177 38.146 38.460 -0.819 0.000 1.179 131 Y HN -0.070 7.857 8.280 -0.590 0.000 0.524 132 K N -0.852 119.534 120.400 -0.024 0.000 3.539 132 K HA -0.420 nan 4.320 nan 0.000 0.283 132 K C -0.965 175.698 176.600 0.105 0.000 1.072 132 K CA 2.105 58.411 56.287 0.032 0.000 1.092 132 K CB -1.151 31.358 32.500 0.015 0.000 1.433 132 K HN 0.027 8.147 8.250 -0.093 0.075 0.429 133 E N -0.459 119.847 120.200 0.176 0.000 2.312 133 E HA 0.026 nan 4.350 nan 0.000 0.259 133 E C -1.630 175.190 176.600 0.367 0.000 1.122 133 E CA -0.726 55.825 56.400 0.251 0.000 0.922 133 E CB 1.266 31.142 29.700 0.294 0.000 1.109 133 E HN -0.506 7.837 8.360 0.171 0.120 0.442 134 D N 0.159 120.717 120.400 0.262 0.000 2.280 134 D HA 0.014 nan 4.640 nan 0.000 0.236 134 D C 0.601 176.931 176.300 0.051 0.000 1.082 134 D CA -0.825 53.281 54.000 0.176 0.000 0.834 134 D CB 1.411 42.266 40.800 0.091 0.000 1.100 134 D HN 0.057 8.549 8.370 0.203 0.000 0.486 135 L N 6.958 128.064 121.223 -0.194 0.000 2.043 135 L HA -0.328 nan 4.340 nan 0.000 0.212 135 L C 0.743 177.424 176.870 -0.316 0.000 1.075 135 L CA 3.185 57.639 54.840 -0.642 0.000 0.752 135 L CB 0.212 41.796 42.059 -0.793 0.000 0.891 135 L HN 0.670 8.866 8.230 -0.056 0.000 0.432 136 E N -2.292 117.804 120.200 -0.174 0.000 2.106 136 E HA -0.435 nan 4.350 nan 0.000 0.192 136 E C 1.852 178.400 176.600 -0.087 0.000 0.984 136 E CA 3.211 59.538 56.400 -0.123 0.000 0.806 136 E CB -0.420 29.234 29.700 -0.078 0.000 0.750 136 E HN -0.242 8.041 8.360 -0.129 0.000 0.458 137 K N -0.571 119.798 120.400 -0.052 0.000 2.057 137 K HA -0.293 nan 4.320 nan 0.000 0.206 137 K C 2.410 178.997 176.600 -0.022 0.000 1.050 137 K CA 3.249 59.524 56.287 -0.019 0.000 0.935 137 K CB -0.178 32.331 32.500 0.016 0.000 0.715 137 K HN -0.663 7.561 8.250 -0.043 0.000 0.439 138 E N -0.731 119.451 120.200 -0.029 0.000 2.110 138 E HA -0.285 nan 4.350 nan 0.000 0.193 138 E C 2.642 179.198 176.600 -0.073 0.000 0.988 138 E CA 2.870 59.255 56.400 -0.025 0.000 0.804 138 E CB -0.346 29.362 29.700 0.014 0.000 0.745 138 E HN -0.334 8.003 8.360 -0.038 0.000 0.458 139 I N 0.362 120.857 120.570 -0.124 0.000 2.233 139 I HA -0.311 nan 4.170 nan 0.000 0.243 139 I C 2.451 178.514 176.117 -0.090 0.000 1.093 139 I CA 2.295 63.518 61.300 -0.129 0.000 1.380 139 I CB -0.721 37.174 38.000 -0.175 0.000 1.067 139 I HN 0.318 8.343 8.210 -0.152 0.093 0.413 140 I N 0.721 121.245 120.570 -0.076 0.000 2.315 140 I HA -0.533 nan 4.170 nan 0.000 0.251 140 I C 1.415 177.516 176.117 -0.026 0.000 1.125 140 I CA 3.958 65.229 61.300 -0.048 0.000 1.392 140 I CB -0.406 37.570 38.000 -0.040 0.000 1.065 140 I HN 0.296 8.455 8.210 -0.085 0.000 0.424 141 S N -0.071 115.616 115.700 -0.022 0.000 2.371 141 S HA -0.153 nan 4.470 nan 0.000 0.224 141 S C 1.300 175.895 174.600 -0.009 0.000 1.029 141 S CA 2.945 61.140 58.200 -0.009 0.000 0.978 141 S CB 0.303 63.501 63.200 -0.002 0.000 0.833 141 S HN -0.445 7.753 8.310 -0.028 0.095 0.466 142 E N -2.390 117.800 120.200 -0.017 0.000 2.479 142 E HA 0.113 nan 4.350 nan 0.000 0.193 142 E C 0.190 176.797 176.600 0.013 0.000 1.049 142 E CA 0.503 56.899 56.400 -0.008 0.000 0.870 142 E CB 0.669 30.357 29.700 -0.020 0.000 0.944 142 E HN -0.378 7.965 8.360 -0.028 0.000 0.492 143 T N -3.044 111.517 114.554 0.011 0.000 2.916 143 T HA 0.234 nan 4.350 nan 0.000 0.292 143 T C -1.814 172.916 174.700 0.050 0.000 1.064 143 T CA -2.413 59.722 62.100 0.057 0.000 1.011 143 T CB 2.371 71.253 68.868 0.023 0.000 1.152 143 T HN -0.550 7.684 8.240 -0.010 0.000 0.510 144 S N 1.454 117.208 115.700 0.089 0.000 2.627 144 S HA 0.272 nan 4.470 nan 0.000 0.283 144 S C 0.142 174.794 174.600 0.088 0.000 1.127 144 S CA -0.490 57.748 58.200 0.063 0.000 0.863 144 S CB 2.874 66.102 63.200 0.047 0.000 1.121 144 S HN 0.009 8.405 8.310 0.144 0.000 0.479 145 G N 1.257 110.095 108.800 0.062 0.000 2.569 145 G HA2 -0.502 nan 3.960 nan 0.000 0.259 145 G HA3 -0.502 nan 3.960 nan 0.000 0.259 145 G C 0.332 175.287 174.900 0.091 0.000 1.263 145 G CA 0.537 45.679 45.100 0.070 0.000 0.928 145 G HN 0.310 8.626 8.290 0.043 0.000 0.572 146 N N 0.983 119.750 118.700 0.112 0.000 2.149 146 N HA -0.184 nan 4.740 nan 0.000 0.188 146 N C 1.889 177.494 175.510 0.159 0.000 1.019 146 N CA 2.460 55.586 53.050 0.126 0.000 0.857 146 N CB -0.263 38.311 38.487 0.146 0.000 0.997 146 N HN 0.202 8.645 8.380 0.105 0.000 0.426 147 F N 0.398 120.345 119.950 -0.006 0.000 2.075 147 F HA -0.317 nan 4.527 nan 0.000 0.297 147 F C 1.412 177.197 175.800 -0.025 0.000 1.113 147 F CA 2.565 60.550 58.000 -0.024 0.000 1.218 147 F CB -0.169 38.818 39.000 -0.022 0.000 0.984 147 F HN -0.304 8.154 8.300 0.288 0.015 0.472 148 Q N -1.060 118.735 119.800 -0.008 0.000 2.062 148 Q HA -0.516 nan 4.340 nan 0.000 0.209 148 Q C 2.406 178.330 176.000 -0.127 0.000 0.996 148 Q CA 3.733 59.462 55.803 -0.123 0.000 0.859 148 Q CB -0.126 28.594 28.738 -0.029 0.000 0.920 148 Q HN -0.630 7.729 8.270 0.149 0.000 0.415 149 R N -1.960 118.509 120.500 -0.051 0.000 2.105 149 R HA -0.326 nan 4.340 nan 0.000 0.239 149 R C 2.556 178.818 176.300 -0.064 0.000 1.135 149 R CA 3.246 59.322 56.100 -0.040 0.000 0.967 149 R CB -0.239 30.064 30.300 0.005 0.000 0.861 149 R HN -0.409 7.858 8.270 -0.005 0.000 0.442 150 L N 0.055 121.229 121.223 -0.083 0.000 2.156 150 L HA -0.153 nan 4.340 nan 0.000 0.208 150 L C 1.136 177.909 176.870 -0.160 0.000 1.095 150 L CA 3.168 57.952 54.840 -0.094 0.000 0.770 150 L CB -0.051 41.969 42.059 -0.065 0.000 0.914 150 L HN -0.438 7.666 8.230 -0.065 0.087 0.439 151 L N -2.244 118.818 121.223 -0.269 0.000 2.270 151 L HA -0.234 nan 4.340 nan 0.000 0.210 151 L C 2.042 178.799 176.870 -0.187 0.000 1.104 151 L CA 2.814 57.486 54.840 -0.280 0.000 0.804 151 L CB -0.644 41.165 42.059 -0.417 0.000 0.937 151 L HN -0.391 7.554 8.230 -0.325 0.091 0.450 152 V N 0.862 120.686 119.914 -0.150 0.000 2.379 152 V HA -0.506 nan 4.120 nan 0.000 0.245 152 V C 2.004 178.049 176.094 -0.082 0.000 1.044 152 V CA 4.472 66.710 62.300 -0.104 0.000 1.036 152 V CB -1.052 30.724 31.823 -0.077 0.000 0.664 152 V HN 0.339 8.354 8.190 -0.156 0.081 0.453 153 S N -0.253 115.403 115.700 -0.072 0.000 2.370 153 S HA -0.367 nan 4.470 nan 0.000 0.226 153 S C 2.566 177.127 174.600 -0.065 0.000 1.033 153 S CA 3.461 61.629 58.200 -0.054 0.000 1.011 153 S CB -0.171 63.005 63.200 -0.040 0.000 0.852 153 S HN -0.278 7.988 8.310 -0.074 0.000 0.457 154 M N 1.429 120.978 119.600 -0.085 0.000 2.086 154 M HA -0.213 nan 4.480 nan 0.000 0.261 154 M C 2.148 178.380 176.300 -0.112 0.000 1.067 154 M CA 1.674 56.920 55.300 -0.091 0.000 1.116 154 M CB -0.734 31.805 32.600 -0.101 0.000 1.348 154 M HN -0.401 7.831 8.290 -0.098 0.000 0.407 155 L N -3.360 117.793 121.223 -0.117 0.000 2.450 155 L HA -0.345 nan 4.340 nan 0.000 0.224 155 L C 1.882 178.691 176.870 -0.102 0.000 1.149 155 L CA 2.184 56.952 54.840 -0.120 0.000 0.816 155 L CB -1.333 40.658 42.059 -0.113 0.000 0.932 155 L HN 0.033 8.191 8.230 -0.119 0.000 0.449 156 Q N -1.907 117.848 119.800 -0.075 0.000 2.245 156 Q HA -0.117 nan 4.340 nan 0.000 0.201 156 Q C 1.485 177.467 176.000 -0.029 0.000 0.955 156 Q CA 0.033 55.822 55.803 -0.022 0.000 0.870 156 Q CB -0.010 28.724 28.738 -0.007 0.000 0.945 156 Q HN -0.677 7.385 8.270 -0.076 0.162 0.461 157 G N -0.699 108.008 108.800 -0.155 0.000 2.314 157 G HA2 -0.282 nan 3.960 nan 0.000 0.292 157 G HA3 -0.282 nan 3.960 nan 0.000 0.292 157 G C 0.109 175.016 174.900 0.013 0.000 1.059 157 G CA 0.505 45.480 45.100 -0.209 0.000 0.982 157 G HN -0.460 7.704 8.290 -0.158 0.031 0.505 158 G N -2.886 105.911 108.800 -0.005 0.000 3.575 158 G HA2 0.051 nan 3.960 nan 0.000 0.273 158 G HA3 0.051 nan 3.960 nan 0.000 0.273 158 G C -0.828 174.076 174.900 0.008 0.000 1.053 158 G CA -0.969 44.142 45.100 0.017 0.000 0.803 158 G HN 0.302 8.572 8.290 -0.033 0.000 0.528 159 R N 1.184 121.683 120.500 -0.003 0.000 2.539 159 R HA 0.023 nan 4.340 nan 0.000 0.275 159 R C -0.879 175.423 176.300 0.003 0.000 1.077 159 R CA 0.156 56.257 56.100 0.002 0.000 1.097 159 R CB 0.882 31.177 30.300 -0.009 0.000 1.018 159 R HN -0.787 7.725 8.270 -0.014 -0.250 0.483 160 K N 6.782 127.188 120.400 0.010 0.000 2.222 160 K HA 0.109 nan 4.320 nan 0.000 0.243 160 K C 0.339 176.943 176.600 0.006 0.000 1.160 160 K CA -0.760 55.533 56.287 0.009 0.000 1.090 160 K CB -0.508 31.999 32.500 0.012 0.000 1.694 160 K HN 0.550 8.706 8.250 0.016 0.103 0.361 161 E N 3.739 123.935 120.200 -0.007 0.000 2.265 161 E HA -0.282 nan 4.350 nan 0.000 0.196 161 E C -0.150 176.445 176.600 -0.008 0.000 0.996 161 E CA 2.564 58.952 56.400 -0.021 0.000 0.832 161 E CB -0.161 29.510 29.700 -0.048 0.000 0.756 161 E HN -0.162 8.160 8.360 -0.008 0.033 0.491 162 D N -5.854 114.545 120.400 -0.001 0.000 2.349 162 D HA 0.007 nan 4.640 nan 0.000 0.214 162 D C -0.495 175.810 176.300 0.008 0.000 1.063 162 D CA -0.579 53.422 54.000 0.002 0.000 0.847 162 D CB -0.393 40.408 40.800 0.002 0.000 0.933 162 D HN -0.287 8.042 8.370 0.000 0.041 0.513 163 E N 2.089 122.297 120.200 0.013 0.000 2.417 163 E HA 0.102 nan 4.350 nan 0.000 0.261 163 E C -1.821 174.791 176.600 0.019 0.000 1.000 163 E CA -1.480 54.932 56.400 0.021 0.000 0.919 163 E CB 0.340 30.055 29.700 0.025 0.000 0.955 163 E HN -0.522 7.669 8.360 0.012 0.176 0.455 164 P HA 0.121 nan 4.420 nan 0.000 0.286 164 P C -1.507 175.796 177.300 0.005 0.000 1.261 164 P CA -0.887 62.217 63.100 0.008 0.000 0.821 164 P CB 1.165 32.866 31.700 0.002 0.000 1.013 165 V N 0.452 120.363 119.914 -0.005 0.000 2.452 165 V HA -0.204 nan 4.120 nan 0.000 0.286 165 V C -0.557 175.520 176.094 -0.028 0.000 0.995 165 V CA 0.890 63.183 62.300 -0.012 0.000 1.116 165 V CB -1.218 30.596 31.823 -0.016 0.000 0.954 165 V HN 0.195 8.382 8.190 -0.005 0.000 0.473 166 N N 6.668 125.345 118.700 -0.038 0.000 2.504 166 N HA 0.107 nan 4.740 nan 0.000 0.280 166 N C -0.373 175.086 175.510 -0.084 0.000 1.052 166 N CA -0.497 52.490 53.050 -0.106 0.000 0.887 166 N CB 2.923 41.290 38.487 -0.199 0.000 1.323 166 N HN -0.138 8.389 8.380 -0.012 -0.155 0.509 167 A N 7.280 130.063 122.820 -0.062 0.000 1.933 167 A HA -0.219 nan 4.320 nan 0.000 0.218 167 A C 1.362 178.935 177.584 -0.020 0.000 1.175 167 A CA 3.232 55.258 52.037 -0.018 0.000 0.628 167 A CB -0.493 18.506 19.000 -0.001 0.000 0.814 167 A HN 0.800 8.911 8.150 -0.064 0.000 0.444 168 A N -0.916 121.862 122.820 -0.071 0.000 1.908 168 A HA -0.218 nan 4.320 nan 0.000 0.218 168 A C 2.358 179.985 177.584 0.071 0.000 1.181 168 A CA 2.942 54.962 52.037 -0.029 0.000 0.627 168 A CB -0.925 18.031 19.000 -0.074 0.000 0.818 168 A HN 0.406 8.486 8.150 -0.118 0.000 0.445 169 H N -1.903 117.169 119.070 0.005 0.000 2.372 169 H HA -0.101 nan 4.556 nan 0.000 0.301 169 H C 2.360 177.690 175.328 0.004 0.000 1.065 169 H CA 0.665 56.715 56.048 0.002 0.000 1.364 169 H CB -0.416 29.345 29.762 -0.002 0.000 1.406 169 H HN -0.120 8.337 8.280 -0.196 -0.295 0.521 170 A N -0.841 122.046 122.820 0.111 0.000 1.917 170 A HA -0.404 nan 4.320 nan 0.000 0.219 170 A C 1.914 179.541 177.584 0.072 0.000 1.182 170 A CA 3.280 55.356 52.037 0.066 0.000 0.633 170 A CB -0.937 18.092 19.000 0.049 0.000 0.819 170 A HN 0.228 8.427 8.150 0.082 0.000 0.448 171 A N -2.259 120.601 122.820 0.067 0.000 1.902 171 A HA -0.316 nan 4.320 nan 0.000 0.217 171 A C 2.395 180.009 177.584 0.051 0.000 1.181 171 A CA 3.039 55.106 52.037 0.050 0.000 0.623 171 A CB -0.790 18.229 19.000 0.031 0.000 0.818 171 A HN 0.125 8.312 8.150 0.062 0.000 0.443 172 E N -1.078 119.163 120.200 0.068 0.000 2.118 172 E HA -0.423 nan 4.350 nan 0.000 0.195 172 E C 2.534 179.160 176.600 0.043 0.000 0.992 172 E CA 3.324 59.755 56.400 0.053 0.000 0.804 172 E CB -0.143 29.592 29.700 0.058 0.000 0.741 172 E HN -0.299 8.051 8.360 0.093 0.065 0.458 173 D N -0.618 119.810 120.400 0.047 0.000 2.137 173 D HA -0.121 nan 4.640 nan 0.000 0.202 173 D C 2.190 178.525 176.300 0.059 0.000 0.970 173 D CA 2.932 56.951 54.000 0.031 0.000 0.837 173 D CB -0.462 40.348 40.800 0.018 0.000 0.981 173 D HN -0.164 8.242 8.370 0.061 0.000 0.475 174 A N -0.522 122.361 122.820 0.105 0.000 1.940 174 A HA -0.253 nan 4.320 nan 0.000 0.219 174 A C 1.822 179.545 177.584 0.231 0.000 1.176 174 A CA 3.170 55.339 52.037 0.220 0.000 0.631 174 A CB -0.709 18.418 19.000 0.213 0.000 0.814 174 A HN 0.253 8.455 8.150 0.088 0.000 0.446 175 A N -2.683 120.205 122.820 0.114 0.000 1.930 175 A HA -0.254 nan 4.320 nan 0.000 0.217 175 A C 1.669 179.340 177.584 0.145 0.000 1.175 175 A CA 2.764 54.861 52.037 0.099 0.000 0.627 175 A CB -0.693 18.328 19.000 0.035 0.000 0.815 175 A HN -0.201 7.996 8.150 0.078 0.000 0.443 176 A N -0.904 121.967 122.820 0.084 0.000 1.902 176 A HA -0.278 nan 4.320 nan 0.000 0.217 176 A C 2.251 179.838 177.584 0.005 0.000 1.181 176 A CA 2.921 54.981 52.037 0.039 0.000 0.623 176 A CB -0.725 18.274 19.000 -0.002 0.000 0.818 176 A HN -0.385 7.722 8.150 0.066 0.083 0.443 177 I N -1.455 119.100 120.570 -0.025 0.000 2.315 177 I HA -0.546 nan 4.170 nan 0.000 0.248 177 I C 1.191 177.337 176.117 0.048 0.000 1.117 177 I CA 3.852 65.010 61.300 -0.236 0.000 1.404 177 I CB -0.002 37.821 38.000 -0.295 0.000 1.071 177 I HN -0.177 8.048 8.210 0.025 0.000 0.419 178 Y N 0.433 120.863 120.300 0.218 0.000 2.089 178 Y HA -0.607 nan 4.550 nan 0.000 0.282 178 Y C 1.911 177.891 175.900 0.134 0.000 1.139 178 Y CA 4.408 62.670 58.100 0.270 0.000 1.123 178 Y CB -0.019 38.507 38.460 0.110 0.000 0.980 178 Y HN -0.350 8.133 8.280 0.464 0.075 0.493 179 Q N -2.400 117.499 119.800 0.165 0.000 2.234 179 Q HA -0.386 nan 4.340 nan 0.000 0.206 179 Q C 2.008 178.017 176.000 0.015 0.000 0.980 179 Q CA 2.607 58.442 55.803 0.053 0.000 0.869 179 Q CB -0.770 28.017 28.738 0.082 0.000 0.912 179 Q HN -0.115 8.318 8.270 0.271 0.000 0.436 180 A N -2.521 120.320 122.820 0.036 0.000 1.970 180 A HA -0.073 nan 4.320 nan 0.000 0.216 180 A C 1.032 178.735 177.584 0.199 0.000 1.170 180 A CA 1.777 53.870 52.037 0.093 0.000 0.645 180 A CB 0.333 19.355 19.000 0.035 0.000 0.816 180 A HN -0.287 7.742 8.150 0.025 0.136 0.447 181 G N -2.266 106.669 108.800 0.225 0.000 2.601 181 G HA2 0.015 nan 3.960 nan 0.000 0.214 181 G HA3 0.015 nan 3.960 nan 0.000 0.214 181 G C 1.205 176.088 174.900 -0.028 0.000 2.067 181 G CA 0.231 45.461 45.100 0.217 0.000 0.774 181 G HN -0.457 7.803 8.290 0.150 0.121 0.729 182 E N 2.530 122.669 120.200 -0.103 0.000 2.147 182 E HA -0.398 nan 4.350 nan 0.000 0.199 182 E C 2.556 178.956 176.600 -0.334 0.000 1.005 182 E CA 2.241 58.484 56.400 -0.262 0.000 0.810 182 E CB -0.073 29.365 29.700 -0.436 0.000 0.736 182 E HN 0.181 8.550 8.360 0.015 0.000 0.460 183 G N -2.195 106.351 108.800 -0.422 0.000 2.882 183 G HA2 -0.212 nan 3.960 nan 0.000 0.206 183 G HA3 -0.212 nan 3.960 nan 0.000 0.206 183 G C -1.669 173.171 174.900 -0.100 0.000 1.155 183 G CA 0.645 45.590 45.100 -0.258 0.000 0.800 183 G HN 0.005 7.994 8.290 -0.463 0.024 0.524 184 Q N -4.661 115.085 119.800 -0.091 0.000 2.633 184 Q HA 0.059 nan 4.340 nan 0.000 0.289 184 Q C -1.376 174.587 176.000 -0.061 0.000 0.940 184 Q CA -1.386 54.385 55.803 -0.054 0.000 0.785 184 Q CB 1.302 30.020 28.738 -0.032 0.000 1.467 184 Q HN -0.586 7.495 8.270 -0.119 0.117 0.401 185 I N 0.068 120.609 120.570 -0.049 0.000 2.072 185 I HA -0.230 nan 4.170 nan 0.000 0.235 185 I C 0.913 176.988 176.117 -0.070 0.000 1.058 185 I CA 1.938 63.206 61.300 -0.054 0.000 1.320 185 I CB -0.608 37.368 38.000 -0.041 0.000 1.047 185 I HN 0.542 8.729 8.210 -0.039 0.000 0.397 186 G N -1.597 107.165 108.800 -0.063 0.000 2.393 186 G HA2 -0.139 nan 3.960 nan 0.000 0.268 186 G HA3 -0.139 nan 3.960 nan 0.000 0.268 186 G C -1.779 173.058 174.900 -0.105 0.000 1.472 186 G CA 0.067 45.117 45.100 -0.083 0.000 1.059 186 G HN 0.013 8.274 8.290 -0.048 0.000 0.555 187 T N -0.319 114.167 114.554 -0.114 0.000 3.011 187 T HA 0.152 nan 4.350 nan 0.000 0.303 187 T C -1.599 173.103 174.700 0.002 0.000 0.997 187 T CA -1.002 61.029 62.100 -0.115 0.000 1.007 187 T CB 2.560 71.171 68.868 -0.427 0.000 1.017 187 T HN -0.362 7.818 8.240 -0.100 0.000 0.443 188 D N 4.858 125.322 120.400 0.107 0.000 2.352 188 D HA 0.039 nan 4.640 nan 0.000 0.245 188 D C 0.375 176.837 176.300 0.270 0.000 1.224 188 D CA -1.269 52.809 54.000 0.131 0.000 0.879 188 D CB 1.003 41.864 40.800 0.102 0.000 1.057 188 D HN 0.067 8.413 8.370 0.134 0.104 0.491 189 E N 6.003 126.355 120.200 0.253 0.000 2.208 189 E HA -0.259 nan 4.350 nan 0.000 0.193 189 E C 1.560 178.353 176.600 0.323 0.000 0.988 189 E CA 3.244 59.888 56.400 0.406 0.000 0.828 189 E CB 0.029 29.933 29.700 0.340 0.000 0.763 189 E HN 0.091 8.545 8.360 0.156 0.000 0.478 190 S N 0.621 116.436 115.700 0.192 0.000 2.368 190 S HA -0.405 nan 4.470 nan 0.000 0.226 190 S C 1.723 176.395 174.600 0.120 0.000 1.044 190 S CA 3.913 62.189 58.200 0.126 0.000 1.062 190 S CB -0.324 62.924 63.200 0.080 0.000 0.931 190 S HN -0.312 8.180 8.310 0.163 -0.084 0.440 191 R N 0.554 121.118 120.500 0.108 0.000 2.120 191 R HA -0.234 nan 4.340 nan 0.000 0.234 191 R C 2.360 178.636 176.300 -0.040 0.000 1.123 191 R CA 2.309 58.413 56.100 0.006 0.000 0.975 191 R CB -0.676 29.591 30.300 -0.055 0.000 0.866 191 R HN -0.669 7.846 8.270 0.127 -0.169 0.446 192 F N -1.620 118.392 119.950 0.104 0.000 2.113 192 F HA -0.325 nan 4.527 nan 0.000 0.297 192 F C 2.061 177.861 175.800 0.001 0.000 1.103 192 F CA 3.950 61.993 58.000 0.072 0.000 1.248 192 F CB -0.334 38.754 39.000 0.146 0.000 0.999 192 F HN -0.756 7.743 8.300 0.481 0.090 0.475 193 N N -0.510 118.304 118.700 0.189 0.000 2.058 193 N HA -0.415 nan 4.740 nan 0.000 0.191 193 N C 2.037 177.576 175.510 0.048 0.000 1.037 193 N CA 3.633 56.733 53.050 0.083 0.000 0.848 193 N CB 0.161 38.694 38.487 0.078 0.000 1.021 193 N HN -0.279 8.259 8.380 0.263 0.000 0.422 194 A N -0.664 122.182 122.820 0.043 0.000 1.859 194 A HA -0.316 nan 4.320 nan 0.000 0.217 194 A C 1.990 179.578 177.584 0.008 0.000 1.198 194 A CA 3.387 55.435 52.037 0.019 0.000 0.629 194 A CB -0.691 18.316 19.000 0.011 0.000 0.830 194 A HN 0.213 8.400 8.150 0.061 0.000 0.446 195 V N -0.801 119.110 119.914 -0.004 0.000 2.270 195 V HA -0.359 nan 4.120 nan 0.000 0.245 195 V C 2.081 178.182 176.094 0.011 0.000 1.043 195 V CA 4.236 66.529 62.300 -0.012 0.000 1.014 195 V CB -0.633 31.165 31.823 -0.042 0.000 0.645 195 V HN -0.688 7.495 8.190 -0.011 0.000 0.447 196 L N -2.114 119.128 121.223 0.033 0.000 2.291 196 L HA -0.201 nan 4.340 nan 0.000 0.214 196 L C 1.753 178.648 176.870 0.042 0.000 1.120 196 L CA 1.997 56.867 54.840 0.050 0.000 0.799 196 L CB -1.300 40.795 42.059 0.060 0.000 0.925 196 L HN -0.145 8.108 8.230 0.037 0.000 0.446 197 A N -2.104 120.734 122.820 0.029 0.000 2.021 197 A HA -0.045 nan 4.320 nan 0.000 0.216 197 A C 0.733 178.333 177.584 0.027 0.000 1.163 197 A CA 2.959 55.011 52.037 0.025 0.000 0.676 197 A CB -0.078 18.927 19.000 0.008 0.000 0.818 197 A HN 0.146 8.192 8.150 0.026 0.120 0.453 198 T N -6.985 107.582 114.554 0.022 0.000 3.000 198 T HA 0.242 nan 4.350 nan 0.000 0.248 198 T C 0.869 175.583 174.700 0.024 0.000 1.034 198 T CA 0.099 62.210 62.100 0.018 0.000 1.060 198 T CB 0.956 69.828 68.868 0.007 0.000 0.983 198 T HN -0.619 7.633 8.240 0.019 0.000 0.482 199 R N 2.232 122.746 120.500 0.023 0.000 2.594 199 R HA 0.245 nan 4.340 nan 0.000 0.272 199 R C 0.088 176.417 176.300 0.050 0.000 1.074 199 R CA -2.223 53.888 56.100 0.017 0.000 1.105 199 R CB 0.084 30.374 30.300 -0.016 0.000 1.008 199 R HN -0.488 7.794 8.270 0.020 0.000 0.472 200 S N 1.474 117.201 115.700 0.045 0.000 2.576 200 S HA -0.075 nan 4.470 nan 0.000 0.272 200 S C 0.894 175.587 174.600 0.155 0.000 1.352 200 S CA -0.193 58.054 58.200 0.079 0.000 1.021 200 S CB 1.211 64.437 63.200 0.042 0.000 0.887 200 S HN -0.280 8.248 8.310 0.028 -0.201 0.542 201 Y N 2.519 122.792 120.300 -0.045 0.000 2.181 201 Y HA -0.215 nan 4.550 nan 0.000 0.288 201 Y C 0.084 175.955 175.900 -0.049 0.000 1.146 201 Y CA 4.697 62.767 58.100 -0.050 0.000 1.164 201 Y CB -2.881 35.566 38.460 -0.021 0.000 0.982 201 Y HN 0.766 9.195 8.280 0.250 0.000 0.515 202 P HA -0.307 nan 4.420 nan 0.000 0.215 202 P C 1.500 178.802 177.300 0.004 0.000 1.157 202 P CA 3.197 66.323 63.100 0.044 0.000 0.874 202 P CB -0.329 31.387 31.700 0.026 0.000 0.790 203 Q N -1.974 117.818 119.800 -0.014 0.000 2.167 203 Q HA -0.208 nan 4.340 nan 0.000 0.202 203 Q C 2.377 178.287 176.000 -0.150 0.000 0.970 203 Q CA 2.465 58.241 55.803 -0.045 0.000 0.855 203 Q CB -0.539 28.190 28.738 -0.015 0.000 0.911 203 Q HN -0.553 7.723 8.270 0.010 0.000 0.438 204 L N -0.633 120.441 121.223 -0.247 0.000 2.141 204 L HA -0.404 nan 4.340 nan 0.000 0.209 204 L C 1.849 178.120 176.870 -0.998 0.000 1.094 204 L CA 3.036 57.500 54.840 -0.628 0.000 0.763 204 L CB -0.513 41.151 42.059 -0.659 0.000 0.908 204 L HN 0.192 8.256 8.230 -0.147 0.078 0.437 205 H N -0.355 118.374 119.070 -0.569 0.000 2.319 205 H HA -0.437 nan 4.556 nan 0.000 0.299 205 H C 2.267 177.483 175.328 -0.187 0.000 1.092 205 H CA 4.946 60.780 56.048 -0.356 0.000 1.302 205 H CB 0.299 29.975 29.762 -0.143 0.000 1.373 205 H HN -0.244 7.893 8.280 -0.239 0.000 0.497 206 Q N -0.787 119.013 119.800 -0.000 0.000 2.084 206 Q HA -0.241 nan 4.340 nan 0.000 0.202 206 Q C 2.479 178.510 176.000 0.052 0.000 0.978 206 Q CA 2.432 58.272 55.803 0.061 0.000 0.844 206 Q CB -0.710 28.044 28.738 0.026 0.000 0.898 206 Q HN -0.641 7.620 8.270 -0.015 0.000 0.426 207 I N 0.075 120.595 120.570 -0.084 0.000 2.264 207 I HA -0.543 nan 4.170 nan 0.000 0.248 207 I C 1.908 178.127 176.117 0.170 0.000 1.111 207 I CA 4.080 65.377 61.300 -0.004 0.000 1.382 207 I CB -0.287 37.653 38.000 -0.101 0.000 1.060 207 I HN -0.172 7.848 8.210 -0.198 0.072 0.418 208 F N -1.569 118.389 119.950 0.014 0.000 2.146 208 F HA -0.329 nan 4.527 nan 0.000 0.298 208 F C 2.262 178.123 175.800 0.101 0.000 1.096 208 F CA 1.083 59.082 58.000 -0.002 0.000 1.275 208 F CB -1.581 37.323 39.000 -0.159 0.000 1.008 208 F HN -0.431 7.611 8.300 -0.257 0.105 0.480 209 H N 0.580 119.765 119.070 0.192 0.000 2.321 209 H HA -0.375 nan 4.556 nan 0.000 0.300 209 H C 2.764 178.168 175.328 0.127 0.000 1.087 209 H CA 4.236 60.371 56.048 0.145 0.000 1.319 209 H CB 0.519 30.358 29.762 0.128 0.000 1.379 209 H HN -0.318 8.159 8.280 0.328 0.000 0.501 210 E N -1.081 119.169 120.200 0.083 0.000 2.118 210 E HA -0.419 nan 4.350 nan 0.000 0.195 210 E C 2.051 178.652 176.600 0.002 0.000 0.992 210 E CA 2.572 58.961 56.400 -0.018 0.000 0.804 210 E CB -0.784 28.953 29.700 0.062 0.000 0.741 210 E HN -0.132 8.286 8.360 0.207 0.066 0.458 211 Y N 0.561 120.860 120.300 -0.002 0.000 2.224 211 Y HA -0.393 nan 4.550 nan 0.000 0.289 211 Y C 1.564 177.446 175.900 -0.030 0.000 1.146 211 Y CA 3.454 61.561 58.100 0.011 0.000 1.182 211 Y CB 0.269 38.788 38.460 0.099 0.000 0.983 211 Y HN 0.140 8.516 8.280 0.304 0.086 0.524 212 S N -2.143 113.594 115.700 0.061 0.000 2.453 212 S HA -0.185 nan 4.470 nan 0.000 0.231 212 S C 1.288 175.807 174.600 -0.135 0.000 1.005 212 S CA 2.955 61.143 58.200 -0.021 0.000 0.949 212 S CB -0.583 62.638 63.200 0.034 0.000 0.774 212 S HN -0.304 8.085 8.310 0.132 0.000 0.510 213 K N 0.750 121.031 120.400 -0.199 0.000 2.228 213 K HA -0.087 nan 4.320 nan 0.000 0.202 213 K C 1.281 177.743 176.600 -0.229 0.000 1.051 213 K CA 2.079 58.245 56.287 -0.201 0.000 0.960 213 K CB 0.401 32.770 32.500 -0.219 0.000 0.743 213 K HN -0.444 7.548 8.250 -0.208 0.133 0.458 214 I N -6.826 113.545 120.570 -0.332 0.000 2.731 214 I HA 0.040 nan 4.170 nan 0.000 0.260 214 I C 0.564 176.364 176.117 -0.529 0.000 1.138 214 I CA 0.413 61.440 61.300 -0.456 0.000 1.461 214 I CB 0.625 38.258 38.000 -0.613 0.000 1.128 214 I HN -0.818 7.086 8.210 -0.342 0.101 0.438 215 S N 0.324 115.698 115.700 -0.543 0.000 2.730 215 S HA 0.081 nan 4.470 nan 0.000 0.284 215 S C -0.043 174.479 174.600 -0.129 0.000 1.153 215 S CA -1.241 56.770 58.200 -0.315 0.000 0.995 215 S CB 1.136 64.125 63.200 -0.352 0.000 1.058 215 S HN -0.181 7.801 8.310 -0.547 0.000 0.552 216 N N -0.907 117.781 118.700 -0.020 0.000 2.203 216 N HA 0.179 nan 4.740 nan 0.000 0.207 216 N C -0.899 174.632 175.510 0.036 0.000 1.130 216 N CA -0.187 52.862 53.050 -0.002 0.000 0.861 216 N CB 0.536 39.026 38.487 0.005 0.000 1.005 216 N HN 0.400 8.802 8.380 0.038 0.000 0.507 217 K N -0.252 120.195 120.400 0.079 0.000 2.267 217 K HA 0.235 nan 4.320 nan 0.000 0.246 217 K C -0.313 176.398 176.600 0.185 0.000 0.954 217 K CA -0.988 55.371 56.287 0.120 0.000 0.824 217 K CB 2.997 35.585 32.500 0.146 0.000 1.167 217 K HN -0.588 7.643 8.250 0.078 0.066 0.431 218 T N -1.645 112.995 114.554 0.143 0.000 2.828 218 T HA 0.141 nan 4.350 nan 0.000 0.290 218 T C 1.404 176.199 174.700 0.158 0.000 1.019 218 T CA -1.009 61.181 62.100 0.151 0.000 1.031 218 T CB 1.365 70.261 68.868 0.046 0.000 1.001 218 T HN 0.050 8.607 8.240 0.093 -0.262 0.531 219 I N 1.394 121.968 120.570 0.006 0.000 2.264 219 I HA -0.354 nan 4.170 nan 0.000 0.248 219 I C 1.378 177.381 176.117 -0.190 0.000 1.111 219 I CA 1.940 63.072 61.300 -0.280 0.000 1.382 219 I CB -0.190 37.472 38.000 -0.563 0.000 1.060 219 I HN 0.422 8.654 8.210 0.037 0.000 0.418 220 L N -2.411 118.704 121.223 -0.179 0.000 2.046 220 L HA -0.464 nan 4.340 nan 0.000 0.208 220 L C 2.152 178.991 176.870 -0.051 0.000 1.077 220 L CA 3.870 58.632 54.840 -0.129 0.000 0.747 220 L CB -0.502 41.488 42.059 -0.116 0.000 0.896 220 L HN -0.233 7.873 8.230 -0.189 0.011 0.432 221 Q N -1.361 118.434 119.800 -0.009 0.000 2.079 221 Q HA -0.424 nan 4.340 nan 0.000 0.200 221 Q C 2.431 178.455 176.000 0.040 0.000 0.974 221 Q CA 3.224 59.040 55.803 0.021 0.000 0.840 221 Q CB -0.148 28.617 28.738 0.046 0.000 0.898 221 Q HN -0.516 7.672 8.270 -0.004 0.080 0.430 222 A N 0.017 122.887 122.820 0.084 0.000 1.902 222 A HA -0.275 nan 4.320 nan 0.000 0.217 222 A C 2.108 179.724 177.584 0.054 0.000 1.181 222 A CA 3.120 55.228 52.037 0.117 0.000 0.623 222 A CB -0.777 18.367 19.000 0.239 0.000 0.818 222 A HN 0.084 8.221 8.150 0.096 0.071 0.443 223 I N -1.427 119.165 120.570 0.036 0.000 2.179 223 I HA -0.579 nan 4.170 nan 0.000 0.242 223 I C 2.023 178.180 176.117 0.068 0.000 1.088 223 I CA 4.435 65.774 61.300 0.066 0.000 1.357 223 I CB -0.323 37.643 38.000 -0.057 0.000 1.051 223 I HN 0.337 8.552 8.210 0.007 0.000 0.409 224 E N -1.131 119.074 120.200 0.008 0.000 2.219 224 E HA -0.388 nan 4.350 nan 0.000 0.198 224 E C 2.518 179.112 176.600 -0.011 0.000 0.998 224 E CA 3.132 59.530 56.400 -0.003 0.000 0.818 224 E CB -0.713 28.980 29.700 -0.013 0.000 0.741 224 E HN 0.076 8.430 8.360 -0.010 0.000 0.477 225 N N -2.009 116.678 118.700 -0.022 0.000 2.499 225 N HA 0.020 nan 4.740 nan 0.000 0.182 225 N C 1.460 176.900 175.510 -0.117 0.000 1.034 225 N CA 1.751 54.770 53.050 -0.052 0.000 0.882 225 N CB 0.770 39.235 38.487 -0.037 0.000 1.125 225 N HN -0.463 7.765 8.380 -0.009 0.147 0.436 226 E N -1.591 118.498 120.200 -0.185 0.000 2.285 226 E HA 0.009 nan 4.350 nan 0.000 0.194 226 E C -0.033 176.155 176.600 -0.686 0.000 0.997 226 E CA 1.440 57.584 56.400 -0.427 0.000 0.845 226 E CB 1.136 30.516 29.700 -0.533 0.000 0.782 226 E HN -0.179 8.107 8.360 -0.123 0.000 0.491 227 F N -1.169 118.649 119.950 -0.220 0.000 2.507 227 F HA 0.178 nan 4.527 nan 0.000 0.327 227 F C -1.486 174.230 175.800 -0.139 0.000 1.068 227 F CA -0.406 57.476 58.000 -0.196 0.000 0.965 227 F CB 2.244 41.103 39.000 -0.236 0.000 1.192 227 F HN -0.166 8.062 8.300 -0.061 0.035 0.476 228 S N 0.180 115.929 115.700 0.082 0.000 2.568 228 S HA 0.234 nan 4.470 nan 0.000 0.293 228 S C 0.244 174.833 174.600 -0.019 0.000 1.089 228 S CA -1.429 56.774 58.200 0.006 0.000 0.945 228 S CB 2.659 65.841 63.200 -0.030 0.000 1.077 228 S HN 0.091 8.479 8.310 0.130 0.000 0.485 229 G N 4.223 112.986 108.800 -0.061 0.000 2.614 229 G HA2 -0.510 nan 3.960 nan 0.000 0.303 229 G HA3 -0.510 nan 3.960 nan 0.000 0.303 229 G C 0.192 174.981 174.900 -0.186 0.000 1.270 229 G CA 1.027 46.057 45.100 -0.117 0.000 0.988 229 G HN 0.223 8.481 8.290 -0.053 0.000 0.551 230 D N 2.070 122.275 120.400 -0.326 0.000 2.126 230 D HA -0.247 nan 4.640 nan 0.000 0.190 230 D C 2.144 178.149 176.300 -0.491 0.000 1.001 230 D CA 3.221 56.829 54.000 -0.653 0.000 0.841 230 D CB -0.240 39.905 40.800 -1.092 0.000 0.949 230 D HN 0.186 8.375 8.370 -0.302 0.000 0.446 231 I N -1.143 119.294 120.570 -0.223 0.000 2.614 231 I HA -0.289 nan 4.170 nan 0.000 0.258 231 I C 0.899 176.920 176.117 -0.160 0.000 1.189 231 I CA 1.232 62.514 61.300 -0.031 0.000 1.462 231 I CB 0.098 38.125 38.000 0.045 0.000 1.092 231 I HN -0.237 7.852 8.210 -0.202 0.000 0.442 232 K N 0.033 120.362 120.400 -0.117 0.000 2.116 232 K HA -0.290 nan 4.320 nan 0.000 0.203 232 K C 2.163 178.692 176.600 -0.118 0.000 1.052 232 K CA 3.462 59.683 56.287 -0.110 0.000 0.952 232 K CB -0.473 32.024 32.500 -0.005 0.000 0.729 232 K HN -0.035 8.005 8.250 -0.096 0.152 0.446 233 N N -1.122 117.522 118.700 -0.094 0.000 2.376 233 N HA -0.128 nan 4.740 nan 0.000 0.177 233 N C 2.465 177.971 175.510 -0.007 0.000 1.024 233 N CA 2.797 55.820 53.050 -0.045 0.000 0.893 233 N CB 0.059 38.520 38.487 -0.042 0.000 0.980 233 N HN -0.129 8.171 8.380 -0.119 0.009 0.439 234 G N 1.134 109.946 108.800 0.020 0.000 2.414 234 G HA2 -0.221 nan 3.960 nan 0.000 0.215 234 G HA3 -0.221 nan 3.960 nan 0.000 0.215 234 G C 0.642 175.513 174.900 -0.048 0.000 1.188 234 G CA 1.797 46.946 45.100 0.081 0.000 0.783 234 G HN 0.085 8.294 8.290 -0.005 0.078 0.537 235 L N 1.065 122.202 121.223 -0.143 0.000 2.083 235 L HA -0.361 nan 4.340 nan 0.000 0.209 235 L C 2.106 178.872 176.870 -0.174 0.000 1.083 235 L CA 2.563 57.281 54.840 -0.204 0.000 0.752 235 L CB -0.144 41.668 42.059 -0.412 0.000 0.899 235 L HN -0.337 7.787 8.230 -0.177 0.000 0.433 236 L N -2.381 118.752 121.223 -0.150 0.000 2.141 236 L HA -0.390 nan 4.340 nan 0.000 0.209 236 L C 1.607 178.407 176.870 -0.116 0.000 1.094 236 L CA 2.741 57.507 54.840 -0.124 0.000 0.763 236 L CB -0.645 41.370 42.059 -0.073 0.000 0.908 236 L HN -0.223 7.919 8.230 -0.147 0.000 0.437 237 A N 0.094 122.844 122.820 -0.117 0.000 1.908 237 A HA -0.365 nan 4.320 nan 0.000 0.218 237 A C 2.169 179.521 177.584 -0.386 0.000 1.181 237 A CA 3.245 55.097 52.037 -0.308 0.000 0.627 237 A CB -1.109 17.731 19.000 -0.267 0.000 0.818 237 A HN -0.418 7.688 8.150 -0.074 0.000 0.445 238 I N -2.115 118.319 120.570 -0.226 0.000 2.202 238 I HA -0.510 nan 4.170 nan 0.000 0.242 238 I C 1.700 177.698 176.117 -0.199 0.000 1.091 238 I CA 4.116 65.309 61.300 -0.180 0.000 1.368 238 I CB -0.186 37.760 38.000 -0.091 0.000 1.058 238 I HN -0.733 7.373 8.210 -0.174 0.000 0.410 239 V N 0.582 120.388 119.914 -0.179 0.000 2.233 239 V HA -0.562 nan 4.120 nan 0.000 0.247 239 V C 1.991 177.974 176.094 -0.184 0.000 1.050 239 V CA 4.900 67.063 62.300 -0.229 0.000 1.010 239 V CB -1.061 30.516 31.823 -0.409 0.000 0.637 239 V HN -0.525 7.559 8.190 -0.177 0.000 0.444 240 K N -1.183 119.118 120.400 -0.165 0.000 2.074 240 K HA -0.444 nan 4.320 nan 0.000 0.209 240 K C 2.395 178.909 176.600 -0.143 0.000 1.048 240 K CA 3.525 59.752 56.287 -0.099 0.000 0.926 240 K CB -0.542 31.966 32.500 0.014 0.000 0.713 240 K HN 0.289 8.440 8.250 -0.166 0.000 0.444 241 S N -0.342 115.204 115.700 -0.257 0.000 2.382 241 S HA -0.280 nan 4.470 nan 0.000 0.228 241 S C 2.154 176.651 174.600 -0.171 0.000 1.027 241 S CA 3.747 61.832 58.200 -0.192 0.000 0.991 241 S CB -0.194 62.925 63.200 -0.136 0.000 0.823 241 S HN -0.091 7.838 8.310 -0.326 0.186 0.469 242 V N 0.462 120.159 119.914 -0.361 0.000 2.407 242 V HA -0.215 nan 4.120 nan 0.000 0.245 242 V C 1.577 177.663 176.094 -0.014 0.000 1.041 242 V CA 2.807 64.868 62.300 -0.398 0.000 1.040 242 V CB -0.501 31.067 31.823 -0.426 0.000 0.671 242 V HN -0.467 7.526 8.190 -0.328 0.000 0.455 243 E N -2.170 118.046 120.200 0.027 0.000 2.046 243 E HA -0.070 nan 4.350 nan 0.000 0.190 243 E C 0.324 176.968 176.600 0.074 0.000 0.982 243 E CA 1.585 58.053 56.400 0.114 0.000 0.800 243 E CB 0.975 30.703 29.700 0.047 0.000 0.756 243 E HN -0.214 8.137 8.360 -0.015 0.000 0.449 244 N N -2.139 116.560 118.700 -0.002 0.000 3.049 244 N HA 0.129 nan 4.740 nan 0.000 0.241 244 N C -1.173 174.296 175.510 -0.069 0.000 1.323 244 N CA 0.157 53.176 53.050 -0.050 0.000 0.824 244 N CB 0.756 39.254 38.487 0.018 0.000 1.557 244 N HN -0.159 8.209 8.380 -0.020 0.000 0.612 245 R N 5.495 125.884 120.500 -0.186 0.000 2.096 245 R HA -0.255 nan 4.340 nan 0.000 0.235 245 R C 1.180 177.566 176.300 0.142 0.000 1.127 245 R CA 3.202 59.263 56.100 -0.064 0.000 0.968 245 R CB -0.052 30.207 30.300 -0.068 0.000 0.861 245 R HN 0.493 8.604 8.270 -0.264 0.000 0.440 246 F N -3.290 116.824 119.950 0.274 0.000 2.216 246 F HA -0.228 nan 4.527 nan 0.000 0.300 246 F C 1.432 177.372 175.800 0.233 0.000 1.085 246 F CA 1.288 59.454 58.000 0.278 0.000 1.326 246 F CB -1.241 37.870 39.000 0.186 0.000 1.027 246 F HN -0.477 7.472 8.300 -0.760 -0.104 0.497 247 A N -0.462 122.527 122.820 0.282 0.000 1.929 247 A HA -0.279 nan 4.320 nan 0.000 0.216 247 A C 1.562 179.227 177.584 0.135 0.000 1.176 247 A CA 2.598 54.737 52.037 0.170 0.000 0.628 247 A CB -0.950 18.104 19.000 0.090 0.000 0.816 247 A HN -0.597 7.851 8.150 0.202 -0.177 0.444 248 Y N 0.223 120.513 120.300 -0.015 0.000 2.114 248 Y HA -0.502 nan 4.550 nan 0.000 0.282 248 Y C 1.795 177.611 175.900 -0.140 0.000 1.165 248 Y CA 3.989 62.002 58.100 -0.146 0.000 1.148 248 Y CB -0.031 38.219 38.460 -0.350 0.000 0.972 248 Y HN -0.549 7.843 8.280 0.186 0.000 0.504 249 F N -3.008 117.006 119.950 0.106 0.000 2.206 249 F HA -0.343 nan 4.527 nan 0.000 0.298 249 F C 1.764 177.603 175.800 0.064 0.000 1.090 249 F CA 3.466 61.485 58.000 0.033 0.000 1.323 249 F CB -0.689 38.414 39.000 0.172 0.000 1.028 249 F HN -0.428 7.996 8.300 0.206 0.000 0.492 250 A N -0.713 122.303 122.820 0.328 0.000 1.978 250 A HA -0.366 nan 4.320 nan 0.000 0.220 250 A C 2.283 180.034 177.584 0.278 0.000 1.170 250 A CA 3.306 55.579 52.037 0.393 0.000 0.636 250 A CB -1.144 18.071 19.000 0.359 0.000 0.810 250 A HN 0.265 8.629 8.150 0.355 0.000 0.448 251 E N -1.332 118.914 120.200 0.076 0.000 2.028 251 E HA -0.328 nan 4.350 nan 0.000 0.191 251 E C 2.692 179.078 176.600 -0.357 0.000 0.988 251 E CA 3.151 59.472 56.400 -0.132 0.000 0.799 251 E CB 0.046 29.710 29.700 -0.061 0.000 0.755 251 E HN -0.073 8.314 8.360 0.063 0.011 0.447 252 R N -1.194 119.203 120.500 -0.171 0.000 2.096 252 R HA -0.236 nan 4.340 nan 0.000 0.235 252 R C 2.954 179.253 176.300 -0.001 0.000 1.127 252 R CA 1.898 57.957 56.100 -0.068 0.000 0.968 252 R CB -0.482 29.725 30.300 -0.155 0.000 0.861 252 R HN -0.416 7.652 8.270 -0.225 0.067 0.440 253 L N -1.429 119.811 121.223 0.028 0.000 2.056 253 L HA -0.358 nan 4.340 nan 0.000 0.207 253 L C 1.679 178.523 176.870 -0.042 0.000 1.078 253 L CA 3.200 58.051 54.840 0.020 0.000 0.749 253 L CB -0.425 41.652 42.059 0.030 0.000 0.901 253 L HN 0.498 8.768 8.230 0.067 0.000 0.433 254 H N -0.569 118.384 119.070 -0.196 0.000 2.387 254 H HA -0.393 nan 4.556 nan 0.000 0.299 254 H C 2.114 177.271 175.328 -0.285 0.000 1.090 254 H CA 4.145 59.925 56.048 -0.445 0.000 1.332 254 H CB 0.303 29.404 29.762 -1.101 0.000 1.386 254 H HN -0.361 7.872 8.280 0.037 0.069 0.516 255 H N -2.199 116.839 119.070 -0.053 0.000 2.470 255 H HA -0.159 nan 4.556 nan 0.000 0.289 255 H C 2.437 177.732 175.328 -0.054 0.000 1.033 255 H CA 1.624 57.641 56.048 -0.052 0.000 1.331 255 H CB -0.086 29.678 29.762 0.005 0.000 1.414 255 H HN -0.375 7.703 8.280 -0.293 0.027 0.545 256 A N 0.787 123.641 122.820 0.057 0.000 1.902 256 A HA -0.238 nan 4.320 nan 0.000 0.217 256 A C 1.241 178.838 177.584 0.021 0.000 1.181 256 A CA 3.040 55.102 52.037 0.042 0.000 0.623 256 A CB -0.624 18.399 19.000 0.038 0.000 0.818 256 A HN -0.361 7.720 8.150 0.039 0.092 0.443 257 M N -4.370 115.221 119.600 -0.015 0.000 2.561 257 M HA -0.071 nan 4.480 nan 0.000 0.238 257 M C -0.137 176.170 176.300 0.013 0.000 1.131 257 M CA 0.441 55.755 55.300 0.024 0.000 1.046 257 M CB 0.363 33.022 32.600 0.099 0.000 1.532 257 M HN -0.634 7.615 8.290 -0.058 0.007 0.497 258 K N -0.268 120.106 120.400 -0.043 0.000 2.154 258 K HA 0.064 nan 4.320 nan 0.000 0.264 258 K C 0.312 176.914 176.600 0.003 0.000 1.008 258 K CA 0.613 56.875 56.287 -0.042 0.000 0.937 258 K CB 0.590 33.057 32.500 -0.055 0.000 1.002 258 K HN -0.635 7.423 8.250 -0.029 0.174 0.469 259 G N 2.946 111.752 108.800 0.009 0.000 2.598 259 G HA2 -0.331 nan 3.960 nan 0.000 0.269 259 G HA3 -0.331 nan 3.960 nan 0.000 0.269 259 G C -1.513 173.393 174.900 0.010 0.000 1.289 259 G CA -0.217 44.890 45.100 0.012 0.000 0.926 259 G HN 0.202 8.498 8.290 0.011 0.000 0.567 260 L N 2.021 123.250 121.223 0.009 0.000 2.490 260 L HA -0.132 nan 4.340 nan 0.000 0.274 260 L C 0.876 177.753 176.870 0.013 0.000 1.201 260 L CA 1.531 56.376 54.840 0.008 0.000 0.869 260 L CB -0.590 41.473 42.059 0.007 0.000 1.123 260 L HN 0.400 8.635 8.230 0.009 0.000 0.484 261 G N 3.403 112.212 108.800 0.015 0.000 2.641 261 G HA2 -0.370 nan 3.960 nan 0.000 0.254 261 G HA3 -0.370 nan 3.960 nan 0.000 0.254 261 G C -1.675 173.244 174.900 0.032 0.000 1.315 261 G CA -0.086 45.028 45.100 0.023 0.000 0.907 261 G HN 0.331 8.627 8.290 0.011 0.000 0.572 262 T N -0.612 113.969 114.554 0.044 0.000 2.894 262 T HA 0.255 nan 4.350 nan 0.000 0.309 262 T C -1.926 172.808 174.700 0.057 0.000 1.208 262 T CA -0.512 61.623 62.100 0.057 0.000 1.016 262 T CB 3.550 72.471 68.868 0.088 0.000 1.192 262 T HN 0.090 8.356 8.240 0.043 0.000 0.491 263 S N 2.000 117.734 115.700 0.058 0.000 2.921 263 S HA 0.315 nan 4.470 nan 0.000 0.244 263 S C 0.665 175.313 174.600 0.080 0.000 1.291 263 S CA -2.618 55.616 58.200 0.057 0.000 1.010 263 S CB 0.058 63.288 63.200 0.050 0.000 1.255 263 S HN 0.308 8.535 8.310 0.054 0.115 0.492 264 D N 8.037 128.495 120.400 0.097 0.000 2.218 264 D HA -0.313 nan 4.640 nan 0.000 0.204 264 D C 1.494 177.872 176.300 0.130 0.000 0.976 264 D CA 3.643 57.734 54.000 0.152 0.000 0.853 264 D CB 0.026 40.903 40.800 0.128 0.000 0.939 264 D HN -0.097 8.271 8.370 0.083 0.052 0.481 265 K N -1.328 119.121 120.400 0.083 0.000 2.002 265 K HA -0.217 nan 4.320 nan 0.000 0.209 265 K C 2.370 179.023 176.600 0.089 0.000 1.048 265 K CA 3.247 59.577 56.287 0.072 0.000 0.930 265 K CB -0.686 31.841 32.500 0.045 0.000 0.714 265 K HN 0.195 8.408 8.250 0.069 0.079 0.438 266 T N 3.549 118.154 114.554 0.084 0.000 2.737 266 T HA -0.203 nan 4.350 nan 0.000 0.265 266 T C 1.832 176.596 174.700 0.105 0.000 1.038 266 T CA 4.155 66.311 62.100 0.094 0.000 1.144 266 T CB -0.347 68.572 68.868 0.085 0.000 0.866 266 T HN -0.631 7.654 8.240 0.075 0.000 0.434 267 L N 1.748 123.031 121.223 0.100 0.000 1.990 267 L HA -0.386 nan 4.340 nan 0.000 0.213 267 L C 1.381 178.317 176.870 0.109 0.000 1.072 267 L CA 3.243 58.136 54.840 0.087 0.000 0.755 267 L CB -0.358 41.758 42.059 0.095 0.000 0.889 267 L HN -0.164 8.075 8.230 0.099 0.051 0.432 268 I N -2.400 118.271 120.570 0.168 0.000 2.127 268 I HA -0.664 nan 4.170 nan 0.000 0.241 268 I C 1.773 178.030 176.117 0.234 0.000 1.075 268 I CA 4.381 65.800 61.300 0.199 0.000 1.334 268 I CB -0.370 37.766 38.000 0.227 0.000 1.040 268 I HN 0.380 8.594 8.210 0.189 0.110 0.405 269 R N -0.313 120.330 120.500 0.239 0.000 2.096 269 R HA -0.376 nan 4.340 nan 0.000 0.240 269 R C 2.762 179.189 176.300 0.211 0.000 1.139 269 R CA 3.725 59.983 56.100 0.264 0.000 0.952 269 R CB -0.094 30.274 30.300 0.113 0.000 0.854 269 R HN -0.361 8.021 8.270 0.188 0.000 0.436 270 I N -0.899 119.750 120.570 0.131 0.000 2.277 270 I HA -0.402 nan 4.170 nan 0.000 0.243 270 I C 1.717 177.833 176.117 -0.001 0.000 1.094 270 I CA 3.845 65.178 61.300 0.055 0.000 1.393 270 I CB 0.116 38.174 38.000 0.097 0.000 1.078 270 I HN 0.066 8.352 8.210 0.127 0.000 0.417 271 L N -0.575 120.658 121.223 0.016 0.000 2.013 271 L HA -0.492 nan 4.340 nan 0.000 0.212 271 L C 2.560 179.417 176.870 -0.022 0.000 1.073 271 L CA 3.651 58.479 54.840 -0.020 0.000 0.753 271 L CB -0.726 41.317 42.059 -0.027 0.000 0.890 271 L HN -0.477 7.779 8.230 0.042 0.000 0.432 272 V N -2.298 117.623 119.914 0.012 0.000 2.307 272 V HA -0.449 nan 4.120 nan 0.000 0.245 272 V C 2.272 178.354 176.094 -0.020 0.000 1.045 272 V CA 4.509 66.779 62.300 -0.050 0.000 1.024 272 V CB -0.901 30.829 31.823 -0.155 0.000 0.651 272 V HN 0.017 8.245 8.190 0.064 0.000 0.449 273 S N 0.296 116.055 115.700 0.098 0.000 2.402 273 S HA -0.242 nan 4.470 nan 0.000 0.229 273 S C 1.982 176.573 174.600 -0.014 0.000 1.021 273 S CA 3.561 61.816 58.200 0.092 0.000 0.974 273 S CB -0.095 63.206 63.200 0.169 0.000 0.800 273 S HN -0.133 8.278 8.310 0.168 0.000 0.484 274 R N -0.808 119.644 120.500 -0.078 0.000 2.276 274 R HA 0.214 nan 4.340 nan 0.000 0.196 274 R C 2.189 178.451 176.300 -0.062 0.000 0.961 274 R CA 0.325 56.359 56.100 -0.110 0.000 1.024 274 R CB 0.116 30.284 30.300 -0.220 0.000 0.940 274 R HN -0.063 8.161 8.270 -0.076 0.000 0.480 275 S N 1.268 116.935 115.700 -0.055 0.000 2.374 275 S HA -0.327 nan 4.470 nan 0.000 0.227 275 S C 1.001 175.576 174.600 -0.041 0.000 1.037 275 S CA 4.099 62.269 58.200 -0.050 0.000 1.024 275 S CB -0.470 62.694 63.200 -0.059 0.000 0.861 275 S HN -0.340 7.788 8.310 -0.054 0.150 0.456 276 E N -0.753 119.425 120.200 -0.037 0.000 2.465 276 E HA 0.100 nan 4.350 nan 0.000 0.195 276 E C 0.543 177.136 176.600 -0.011 0.000 1.028 276 E CA 0.212 56.596 56.400 -0.027 0.000 0.899 276 E CB -0.092 29.588 29.700 -0.033 0.000 1.032 276 E HN 0.107 8.442 8.360 -0.042 0.000 0.468 277 I N -1.693 118.874 120.570 -0.005 0.000 3.393 277 I HA -0.123 nan 4.170 nan 0.000 0.250 277 I C -0.330 175.812 176.117 0.041 0.000 1.122 277 I CA 1.234 62.548 61.300 0.024 0.000 1.484 277 I CB 1.773 39.794 38.000 0.035 0.000 1.468 277 I HN -0.076 7.983 8.210 -0.017 0.140 0.461 278 D N -4.235 116.187 120.400 0.036 0.000 2.783 278 D HA 0.079 nan 4.640 nan 0.000 0.306 278 D C 0.451 176.721 176.300 -0.051 0.000 1.633 278 D CA -0.478 53.535 54.000 0.023 0.000 0.796 278 D CB 0.076 41.024 40.800 0.246 0.000 1.230 278 D HN -0.581 7.799 8.370 0.017 0.000 0.441 279 L N 1.392 122.587 121.223 -0.047 0.000 2.275 279 L HA -0.172 nan 4.340 nan 0.000 0.215 279 L C 0.374 177.202 176.870 -0.069 0.000 1.119 279 L CA 2.351 57.161 54.840 -0.050 0.000 0.790 279 L CB -0.370 41.661 42.059 -0.048 0.000 0.919 279 L HN -0.588 7.620 8.230 -0.037 0.000 0.443 280 A N -0.680 122.085 122.820 -0.093 0.000 1.855 280 A HA -0.416 nan 4.320 nan 0.000 0.215 280 A C 1.818 179.305 177.584 -0.162 0.000 1.191 280 A CA 3.369 55.348 52.037 -0.096 0.000 0.613 280 A CB -0.911 18.037 19.000 -0.087 0.000 0.829 280 A HN 0.161 8.227 8.150 -0.088 0.031 0.442 281 N N -1.094 117.400 118.700 -0.343 0.000 2.120 281 N HA -0.322 nan 4.740 nan 0.000 0.188 281 N C 2.151 177.419 175.510 -0.404 0.000 1.024 281 N CA 3.657 56.328 53.050 -0.631 0.000 0.852 281 N CB -0.139 37.370 38.487 -1.629 0.000 1.003 281 N HN -0.672 7.502 8.380 -0.344 0.000 0.424 282 I N 0.448 120.897 120.570 -0.201 0.000 2.264 282 I HA -0.598 nan 4.170 nan 0.000 0.248 282 I C 1.615 177.812 176.117 0.133 0.000 1.111 282 I CA 4.324 65.693 61.300 0.115 0.000 1.382 282 I CB -0.362 37.742 38.000 0.174 0.000 1.060 282 I HN 0.321 8.382 8.210 -0.248 0.000 0.418 283 K N -1.133 119.299 120.400 0.053 0.000 2.057 283 K HA -0.368 nan 4.320 nan 0.000 0.206 283 K C 2.055 178.743 176.600 0.147 0.000 1.050 283 K CA 3.894 60.239 56.287 0.098 0.000 0.935 283 K CB -0.291 32.232 32.500 0.039 0.000 0.715 283 K HN -0.277 7.864 8.250 -0.015 0.101 0.439 284 E N -1.608 118.632 120.200 0.066 0.000 2.106 284 E HA -0.283 nan 4.350 nan 0.000 0.192 284 E C 2.324 178.976 176.600 0.087 0.000 0.984 284 E CA 3.109 59.546 56.400 0.063 0.000 0.806 284 E CB -0.560 29.144 29.700 0.007 0.000 0.750 284 E HN -0.498 7.863 8.360 0.001 0.000 0.458 285 T N 2.614 117.231 114.554 0.105 0.000 2.821 285 T HA -0.218 nan 4.350 nan 0.000 0.267 285 T C 1.721 176.477 174.700 0.093 0.000 1.046 285 T CA 4.777 66.944 62.100 0.111 0.000 1.139 285 T CB -0.689 68.299 68.868 0.201 0.000 0.871 285 T HN -0.135 8.153 8.240 0.081 0.000 0.454 286 F N 2.626 122.621 119.950 0.075 0.000 2.075 286 F HA -0.464 nan 4.527 nan 0.000 0.297 286 F C 0.822 176.694 175.800 0.120 0.000 1.113 286 F CA 3.963 62.045 58.000 0.137 0.000 1.218 286 F CB 0.322 39.392 39.000 0.116 0.000 0.984 286 F HN -0.162 8.256 8.300 0.344 0.088 0.472 287 Q N -0.640 119.332 119.800 0.286 0.000 2.002 287 Q HA -0.512 nan 4.340 nan 0.000 0.204 287 Q C 2.224 178.247 176.000 0.038 0.000 0.988 287 Q CA 3.579 59.507 55.803 0.209 0.000 0.843 287 Q CB -0.348 28.508 28.738 0.196 0.000 0.908 287 Q HN -0.036 8.441 8.270 0.346 0.000 0.420 288 A N -0.972 121.847 122.820 -0.002 0.000 1.917 288 A HA -0.273 nan 4.320 nan 0.000 0.219 288 A C 2.153 179.627 177.584 -0.182 0.000 1.182 288 A CA 2.826 54.827 52.037 -0.060 0.000 0.633 288 A CB -0.669 18.308 19.000 -0.039 0.000 0.819 288 A HN -0.304 7.869 8.150 0.038 0.000 0.448 289 M N -3.931 115.451 119.600 -0.362 0.000 2.288 289 M HA -0.228 nan 4.480 nan 0.000 0.266 289 M C 1.529 177.313 176.300 -0.861 0.000 1.072 289 M CA 3.021 57.900 55.300 -0.702 0.000 1.132 289 M CB 0.876 32.804 32.600 -1.120 0.000 1.386 289 M HN -0.257 7.760 8.290 -0.319 0.082 0.432 290 Y N -4.631 115.465 120.300 -0.339 0.000 2.445 290 Y HA 0.109 nan 4.550 nan 0.000 0.247 290 Y C 1.260 177.141 175.900 -0.030 0.000 1.129 290 Y CA 0.065 57.979 58.100 -0.311 0.000 1.251 290 Y CB 0.923 38.929 38.460 -0.756 0.000 1.176 290 Y HN -0.041 7.859 8.280 -0.408 0.135 0.522 291 G N -0.492 108.381 108.800 0.121 0.000 4.677 291 G HA2 -0.420 nan 3.960 nan 0.000 0.215 291 G HA3 -0.420 nan 3.960 nan 0.000 0.215 291 G C -0.475 174.567 174.900 0.237 0.000 1.506 291 G CA 0.130 45.327 45.100 0.162 0.000 1.016 291 G HN 0.239 8.551 8.290 0.037 0.000 0.653 292 K N 2.964 123.589 120.400 0.375 0.000 2.149 292 K HA 0.051 nan 4.320 nan 0.000 0.245 292 K C -1.082 175.840 176.600 0.536 0.000 1.024 292 K CA -0.232 56.309 56.287 0.424 0.000 0.899 292 K CB 0.707 33.490 32.500 0.472 0.000 1.038 292 K HN -0.183 8.291 8.250 0.458 0.051 0.496 293 S N -0.382 115.586 115.700 0.446 0.000 2.617 293 S HA 0.024 nan 4.470 nan 0.000 0.269 293 S C 1.388 176.241 174.600 0.421 0.000 1.292 293 S CA -1.207 57.241 58.200 0.413 0.000 1.010 293 S CB 1.226 64.590 63.200 0.273 0.000 0.944 293 S HN -0.026 8.803 8.310 0.343 -0.313 0.536 294 L N 6.041 127.334 121.223 0.117 0.000 2.046 294 L HA -0.255 nan 4.340 nan 0.000 0.208 294 L C 0.862 177.686 176.870 -0.075 0.000 1.077 294 L CA 2.806 57.435 54.840 -0.351 0.000 0.747 294 L CB -0.247 41.547 42.059 -0.441 0.000 0.896 294 L HN 0.510 8.857 8.230 0.195 0.000 0.432 295 Y N -0.818 119.438 120.300 -0.074 0.000 2.081 295 Y HA -0.631 nan 4.550 nan 0.000 0.280 295 Y C 1.260 177.136 175.900 -0.040 0.000 1.163 295 Y CA 4.609 62.652 58.100 -0.095 0.000 1.135 295 Y CB -0.413 37.964 38.460 -0.139 0.000 0.970 295 Y HN -0.516 7.877 8.280 0.189 0.000 0.498 296 E N -1.462 118.909 120.200 0.285 0.000 2.077 296 E HA -0.476 nan 4.350 nan 0.000 0.193 296 E C 2.407 179.035 176.600 0.046 0.000 0.989 296 E CA 2.829 59.336 56.400 0.178 0.000 0.800 296 E CB -0.621 29.185 29.700 0.177 0.000 0.746 296 E HN -0.260 8.303 8.360 0.339 0.000 0.452 297 F N -0.306 119.637 119.950 -0.012 0.000 2.091 297 F HA -0.388 nan 4.527 nan 0.000 0.299 297 F C 2.103 177.820 175.800 -0.137 0.000 1.103 297 F CA 4.386 62.351 58.000 -0.058 0.000 1.228 297 F CB 0.061 39.005 39.000 -0.094 0.000 0.984 297 F HN -0.127 8.413 8.300 0.400 0.000 0.477 298 I N -1.261 119.292 120.570 -0.029 0.000 2.179 298 I HA -0.671 nan 4.170 nan 0.000 0.242 298 I C 1.499 177.491 176.117 -0.208 0.000 1.088 298 I CA 4.280 65.478 61.300 -0.169 0.000 1.357 298 I CB -0.382 37.440 38.000 -0.298 0.000 1.051 298 I HN -0.069 8.120 8.210 -0.036 0.000 0.409 299 A N -0.896 121.772 122.820 -0.253 0.000 1.958 299 A HA -0.410 nan 4.320 nan 0.000 0.221 299 A C 1.499 179.007 177.584 -0.127 0.000 1.178 299 A CA 3.241 55.151 52.037 -0.213 0.000 0.642 299 A CB -0.834 18.070 19.000 -0.160 0.000 0.816 299 A HN 0.194 8.177 8.150 -0.279 0.000 0.453 300 D N -2.203 118.128 120.400 -0.116 0.000 2.162 300 D HA -0.049 nan 4.640 nan 0.000 0.205 300 D C 1.869 178.119 176.300 -0.084 0.000 0.964 300 D CA 1.606 55.542 54.000 -0.105 0.000 0.847 300 D CB 0.247 40.954 40.800 -0.154 0.000 0.988 300 D HN -0.387 7.903 8.370 -0.123 0.006 0.480 301 D N -0.865 119.491 120.400 -0.073 0.000 2.234 301 D HA -0.009 nan 4.640 nan 0.000 0.205 301 D C 0.420 176.706 176.300 -0.024 0.000 0.962 301 D CA 1.669 55.649 54.000 -0.033 0.000 0.855 301 D CB 1.058 41.861 40.800 0.005 0.000 0.951 301 D HN -0.345 7.977 8.370 -0.079 0.000 0.500 302 C N -2.356 116.901 119.300 -0.072 0.000 2.345 302 C HA 0.300 nan 4.460 nan 0.000 0.370 302 C C -1.472 173.490 174.990 -0.047 0.000 1.209 302 C CA -1.439 57.538 59.018 -0.069 0.000 2.133 302 C CB 1.979 29.545 27.740 -0.290 0.000 2.293 302 C HN -0.009 8.157 8.230 -0.108 0.000 0.544 303 S N 0.392 116.106 115.700 0.023 0.000 2.776 303 S HA 0.237 nan 4.470 nan 0.000 0.292 303 S C -0.210 174.403 174.600 0.023 0.000 1.187 303 S CA -0.447 57.758 58.200 0.008 0.000 0.834 303 S CB 2.519 65.732 63.200 0.022 0.000 1.199 303 S HN 0.033 8.427 8.310 0.139 0.000 0.514 304 G N 0.760 109.554 108.800 -0.011 0.000 2.578 304 G HA2 -0.405 nan 3.960 nan 0.000 0.275 304 G HA3 -0.405 nan 3.960 nan 0.000 0.275 304 G C 0.308 175.153 174.900 -0.091 0.000 1.271 304 G CA 0.483 45.559 45.100 -0.040 0.000 0.941 304 G HN 0.218 8.497 8.290 -0.018 0.000 0.564 305 D N 1.411 121.695 120.400 -0.193 0.000 2.269 305 D HA -0.161 nan 4.640 nan 0.000 0.208 305 D C 1.646 177.832 176.300 -0.190 0.000 0.963 305 D CA 2.821 56.597 54.000 -0.372 0.000 0.864 305 D CB -0.164 40.044 40.800 -0.986 0.000 0.936 305 D HN 0.243 8.487 8.370 -0.210 0.000 0.505 306 Y N 1.736 121.952 120.300 -0.141 0.000 2.114 306 Y HA -0.461 nan 4.550 nan 0.000 0.282 306 Y C 1.134 177.034 175.900 0.000 0.000 1.165 306 Y CA 2.133 60.260 58.100 0.044 0.000 1.148 306 Y CB -0.319 38.167 38.460 0.043 0.000 0.972 306 Y HN -0.513 7.777 8.280 0.074 0.034 0.504 307 K N -1.907 118.353 120.400 -0.233 0.000 2.097 307 K HA -0.431 nan 4.320 nan 0.000 0.206 307 K C 2.186 178.640 176.600 -0.242 0.000 1.049 307 K CA 3.610 59.701 56.287 -0.325 0.000 0.933 307 K CB -0.385 31.988 32.500 -0.212 0.000 0.717 307 K HN -0.126 7.995 8.250 -0.059 0.093 0.442 308 D N 0.123 120.435 120.400 -0.147 0.000 2.103 308 D HA -0.209 nan 4.640 nan 0.000 0.199 308 D C 2.347 178.614 176.300 -0.055 0.000 0.978 308 D CA 3.154 57.096 54.000 -0.098 0.000 0.829 308 D CB -0.284 40.477 40.800 -0.065 0.000 0.981 308 D HN -0.769 7.420 8.370 -0.126 0.104 0.464 309 L N 0.581 121.809 121.223 0.009 0.000 1.956 309 L HA -0.336 nan 4.340 nan 0.000 0.216 309 L C 1.662 178.517 176.870 -0.026 0.000 1.073 309 L CA 3.293 58.175 54.840 0.070 0.000 0.762 309 L CB -0.269 41.936 42.059 0.243 0.000 0.889 309 L HN -0.105 8.136 8.230 0.019 0.000 0.433 310 L N -2.033 119.124 121.223 -0.109 0.000 2.013 310 L HA -0.413 nan 4.340 nan 0.000 0.212 310 L C 2.499 179.247 176.870 -0.204 0.000 1.073 310 L CA 3.773 58.502 54.840 -0.186 0.000 0.753 310 L CB -0.537 41.310 42.059 -0.355 0.000 0.890 310 L HN -0.289 7.867 8.230 -0.122 0.000 0.432 311 L N -3.349 117.715 121.223 -0.266 0.000 2.275 311 L HA -0.420 nan 4.340 nan 0.000 0.215 311 L C 2.493 179.306 176.870 -0.094 0.000 1.119 311 L CA 2.793 57.429 54.840 -0.341 0.000 0.790 311 L CB -0.763 40.974 42.059 -0.536 0.000 0.919 311 L HN -0.053 8.015 8.230 -0.269 0.000 0.443 312 Q N -0.441 119.338 119.800 -0.036 0.000 2.187 312 Q HA -0.253 nan 4.340 nan 0.000 0.199 312 Q C 2.079 178.079 176.000 0.001 0.000 0.957 312 Q CA 2.867 58.684 55.803 0.022 0.000 0.857 312 Q CB 0.248 29.005 28.738 0.032 0.000 0.929 312 Q HN -0.028 8.113 8.270 -0.056 0.095 0.453 313 I N -0.307 120.246 120.570 -0.029 0.000 2.179 313 I HA -0.463 nan 4.170 nan 0.000 0.242 313 I C 1.614 177.713 176.117 -0.029 0.000 1.088 313 I CA 4.302 65.581 61.300 -0.036 0.000 1.357 313 I CB 0.246 38.215 38.000 -0.052 0.000 1.051 313 I HN -0.092 8.093 8.210 -0.042 0.000 0.409 314 T N -0.592 113.937 114.554 -0.043 0.000 2.737 314 T HA -0.167 nan 4.350 nan 0.000 0.265 314 T C 1.001 175.722 174.700 0.034 0.000 1.038 314 T CA 3.374 65.457 62.100 -0.028 0.000 1.144 314 T CB 0.189 69.012 68.868 -0.076 0.000 0.866 314 T HN -0.128 8.070 8.240 -0.071 0.000 0.434 315 G N 1.205 110.059 108.800 0.089 0.000 2.795 315 G HA2 -0.353 nan 3.960 nan 0.000 0.664 315 G HA3 -0.353 nan 3.960 nan 0.000 0.664 315 G C -1.881 173.098 174.900 0.131 0.000 1.381 315 G CA -0.453 44.719 45.100 0.120 0.000 0.853 315 G HN -0.448 7.779 8.290 0.076 0.109 0.545 316 H N 0.000 119.059 119.070 -0.018 0.000 2.539 316 H HA 0.000 nan 4.556 nan 0.000 0.296 316 H CA 0.000 55.918 56.048 -0.216 0.000 1.023 316 H CB 0.000 29.543 29.762 -0.365 0.000 1.292 316 H HN 0.000 8.373 8.280 0.155 0.000 0.496