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 2w05_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXXSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLXX DATA SEQUENCE XXXXXXXXXX XEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.386 32.600 -0.357 0.000 1.302 2 E N 0.331 120.507 120.200 -0.041 0.000 2.401 2 E HA -0.083 4.271 4.350 0.007 0.000 0.199 2 E C 0.541 177.076 176.600 -0.108 0.000 1.023 2 E CA 1.271 57.635 56.400 -0.060 0.000 0.859 2 E CB -0.597 29.069 29.700 -0.057 0.000 0.780 2 E HN 0.587 nan 8.360 nan 0.000 0.523 3 N N -0.460 118.131 118.700 -0.182 0.000 2.336 3 N HA 0.147 4.891 4.740 0.007 0.000 0.189 3 N C -0.683 174.427 175.510 -0.667 0.000 1.113 3 N CA 0.146 52.938 53.050 -0.430 0.000 0.858 3 N CB 0.161 38.297 38.487 -0.584 0.000 0.970 3 N HN 0.028 nan 8.380 nan 0.000 0.471 4 F N 0.045 119.936 119.950 -0.098 0.000 2.579 4 F HA 0.430 4.961 4.527 0.007 0.000 0.324 4 F C 0.127 175.870 175.800 -0.095 0.000 1.058 4 F CA -1.069 56.874 58.000 -0.094 0.000 0.944 4 F CB 1.579 40.515 39.000 -0.107 0.000 1.245 4 F HN -0.245 nan 8.300 nan 0.000 0.477 5 Q N 2.752 122.626 119.800 0.123 0.000 2.309 5 Q HA 0.298 4.642 4.340 0.007 0.000 0.270 5 Q C -1.382 174.633 176.000 0.024 0.000 1.023 5 Q CA -0.809 55.014 55.803 0.033 0.000 0.758 5 Q CB 1.431 30.171 28.738 0.003 0.000 1.247 5 Q HN 0.645 nan 8.270 nan 0.000 0.455 6 K N 2.692 123.076 120.400 -0.027 0.000 2.412 6 K HA 0.065 4.389 4.320 0.007 0.000 0.284 6 K C 0.633 177.236 176.600 0.006 0.000 1.046 6 K CA -0.198 56.063 56.287 -0.043 0.000 0.999 6 K CB 1.238 33.629 32.500 -0.182 0.000 0.941 6 K HN 0.432 nan 8.250 nan 0.000 0.474 7 V N 2.485 122.416 119.914 0.030 0.000 2.575 7 V HA -0.089 4.035 4.120 0.007 0.000 0.242 7 V C 0.460 176.590 176.094 0.060 0.000 1.045 7 V CA 1.104 63.416 62.300 0.020 0.000 1.065 7 V CB -0.474 31.331 31.823 -0.030 0.000 0.717 7 V HN 0.980 nan 8.190 nan 0.000 0.467 8 E N -0.795 119.476 120.200 0.118 0.000 2.392 8 E HA 0.278 4.632 4.350 0.007 0.000 0.281 8 E C -0.992 175.736 176.600 0.214 0.000 1.088 8 E CA -0.884 55.604 56.400 0.147 0.000 0.850 8 E CB 1.254 31.004 29.700 0.083 0.000 1.267 8 E HN 0.037 nan 8.360 nan 0.000 0.438 9 K N 2.515 122.994 120.400 0.132 0.000 2.292 9 K HA 0.252 4.577 4.320 0.007 0.000 0.290 9 K C 0.342 176.884 176.600 -0.097 0.000 1.083 9 K CA -0.257 55.954 56.287 -0.127 0.000 0.918 9 K CB 0.313 32.676 32.500 -0.229 0.000 1.089 9 K HN 0.549 nan 8.250 nan 0.000 0.473 10 I N 2.278 122.801 120.570 -0.079 0.000 2.087 10 I HA -0.095 4.079 4.170 0.007 0.000 0.231 10 I C 1.437 177.509 176.117 -0.074 0.000 1.058 10 I CA 1.229 62.518 61.300 -0.018 0.000 1.328 10 I CB -0.204 37.819 38.000 0.038 0.000 1.079 10 I HN 0.734 nan 8.210 nan 0.000 0.397 11 G N -0.970 107.764 108.800 -0.111 0.000 3.108 11 G HA2 0.590 4.555 3.960 0.007 0.000 0.268 11 G HA3 0.590 4.555 3.960 0.007 0.000 0.268 11 G C -1.210 173.602 174.900 -0.146 0.000 1.361 11 G CA -0.170 44.863 45.100 -0.111 0.000 1.047 11 G HN 0.315 nan 8.290 nan 0.000 0.540 12 E N -2.518 117.614 120.200 -0.113 0.000 2.343 12 E HA 0.498 4.853 4.350 0.007 0.000 0.257 12 E C -0.055 176.500 176.600 -0.076 0.000 1.079 12 E CA -0.126 56.211 56.400 -0.106 0.000 0.891 12 E CB 1.476 31.116 29.700 -0.101 0.000 1.732 12 E HN 1.797 nan 8.360 nan 0.000 0.465 13 G N -0.589 108.174 108.800 -0.062 0.000 2.856 13 G HA2 0.181 4.146 3.960 0.007 0.000 0.674 13 G HA3 0.181 4.146 3.960 0.007 0.000 0.674 13 G C 0.737 175.611 174.900 -0.044 0.000 1.519 13 G CA 0.705 45.775 45.100 -0.050 0.000 0.940 13 G HN 1.629 nan 8.290 nan 0.000 0.564 14 T N -1.790 112.743 114.554 -0.036 0.000 14.053 14 T HA -0.004 4.350 4.350 0.007 0.000 0.419 14 T C 2.965 177.651 174.700 -0.023 0.000 1.441 14 T CA 4.240 66.323 62.100 -0.029 0.000 2.336 14 T CB -1.458 67.391 68.868 -0.032 0.000 2.764 14 T HN 2.723 nan 8.240 nan 0.000 0.321 15 Y N 1.890 122.178 120.300 -0.021 0.000 2.574 15 Y HA 0.429 4.984 4.550 0.007 0.000 0.294 15 Y C 2.690 178.580 175.900 -0.016 0.000 1.142 15 Y CA 1.458 59.550 58.100 -0.014 0.000 1.314 15 Y CB -0.436 38.022 38.460 -0.003 0.000 0.991 15 Y HN 2.523 nan 8.280 nan 0.000 0.555 16 G N -2.131 106.658 108.800 -0.019 0.000 2.356 16 G HA2 0.377 4.341 3.960 0.007 0.000 0.266 16 G HA3 0.377 4.341 3.960 0.007 0.000 0.266 16 G C -1.207 173.679 174.900 -0.023 0.000 1.312 16 G CA -0.046 45.043 45.100 -0.017 0.000 0.922 16 G HN 1.048 nan 8.290 nan 0.000 0.480 17 V N -0.143 119.767 119.914 -0.007 0.000 2.547 17 V HA 0.778 4.902 4.120 0.007 0.000 0.299 17 V C -0.361 175.703 176.094 -0.051 0.000 1.040 17 V CA -0.621 61.635 62.300 -0.073 0.000 0.913 17 V CB 1.513 33.280 31.823 -0.094 0.000 0.992 17 V HN 1.019 nan 8.190 nan 0.000 0.449 18 V N 7.303 127.121 119.914 -0.160 0.000 2.459 18 V HA 0.564 4.689 4.120 0.007 0.000 0.295 18 V C -1.056 174.949 176.094 -0.149 0.000 1.029 18 V CA -0.547 61.724 62.300 -0.047 0.000 0.874 18 V CB 1.423 33.231 31.823 -0.024 0.000 0.985 18 V HN 0.858 nan 8.190 nan 0.000 0.438 19 Y N 2.118 122.458 120.300 0.066 0.000 2.524 19 Y HA 0.520 5.073 4.550 0.006 0.000 0.344 19 Y C 0.214 176.151 175.900 0.062 0.000 1.012 19 Y CA -0.957 57.177 58.100 0.056 0.000 1.068 19 Y CB 1.835 40.319 38.460 0.041 0.000 1.249 19 Y HN 0.486 nan 8.280 nan 0.000 0.468 20 K N 1.840 122.365 120.400 0.209 0.000 2.205 20 K HA 0.812 5.136 4.320 0.007 0.000 0.279 20 K C -1.103 175.510 176.600 0.021 0.000 1.027 20 K CA -0.213 56.105 56.287 0.051 0.000 0.932 20 K CB 0.555 33.008 32.500 -0.079 0.000 1.032 20 K HN 0.835 nan 8.250 nan 0.000 0.466 21 A N 3.833 126.633 122.820 -0.032 0.000 2.594 21 A HA 0.536 4.861 4.320 0.007 0.000 0.291 21 A C -1.520 176.083 177.584 0.032 0.000 1.105 21 A CA -0.907 51.139 52.037 0.016 0.000 0.694 21 A CB 1.547 20.575 19.000 0.047 0.000 1.291 21 A HN 0.816 nan 8.150 nan 0.000 0.410 22 R N 1.288 121.832 120.500 0.073 0.000 2.562 22 R HA 0.311 4.656 4.340 0.007 0.000 0.298 22 R C -1.045 175.312 176.300 0.093 0.000 0.961 22 R CA -0.681 55.454 56.100 0.059 0.000 0.881 22 R CB 1.123 31.419 30.300 -0.007 0.000 1.159 22 R HN 0.810 nan 8.270 nan 0.000 0.450 23 N N 3.669 122.390 118.700 0.036 0.000 2.406 23 N HA -0.020 4.725 4.740 0.007 0.000 0.265 23 N C 0.230 175.636 175.510 -0.174 0.000 1.203 23 N CA 0.416 53.353 53.050 -0.188 0.000 0.945 23 N CB 0.936 39.312 38.487 -0.185 0.000 1.165 23 N HN 0.627 nan 8.380 nan 0.000 0.485 24 K N 2.115 122.393 120.400 -0.203 0.000 2.293 24 K HA -0.207 4.117 4.320 0.007 0.000 0.204 24 K C 1.359 177.884 176.600 -0.125 0.000 1.045 24 K CA 1.120 57.325 56.287 -0.138 0.000 0.933 24 K CB 0.186 32.604 32.500 -0.137 0.000 0.736 24 K HN 0.454 nan 8.250 nan 0.000 0.463 25 L N -0.248 120.881 121.223 -0.156 0.000 2.187 25 L HA -0.066 4.278 4.340 0.007 0.000 0.197 25 L C 2.368 179.186 176.870 -0.087 0.000 1.090 25 L CA 1.847 56.617 54.840 -0.117 0.000 0.781 25 L CB -0.663 41.317 42.059 -0.131 0.000 0.956 25 L HN 0.156 nan 8.230 nan 0.000 0.463 26 T N -3.378 111.122 114.554 -0.091 0.000 3.014 26 T HA 0.205 4.559 4.350 0.007 0.000 0.263 26 T C 1.543 176.219 174.700 -0.041 0.000 1.078 26 T CA 0.651 62.718 62.100 -0.056 0.000 1.135 26 T CB -0.290 68.550 68.868 -0.047 0.000 0.895 26 T HN 0.752 nan 8.240 nan 0.000 0.480 27 G N 1.318 110.089 108.800 -0.048 0.000 2.179 27 G HA2 -0.282 3.682 3.960 0.007 0.000 0.260 27 G HA3 -0.282 3.682 3.960 0.007 0.000 0.260 27 G C -0.146 174.746 174.900 -0.013 0.000 0.977 27 G CA 0.279 45.360 45.100 -0.030 0.000 0.641 27 G HN 0.935 nan 8.290 nan 0.000 0.533 28 E N 0.485 120.683 120.200 -0.003 0.000 2.415 28 E HA 0.375 4.729 4.350 0.007 0.000 0.263 28 E C 0.318 176.939 176.600 0.035 0.000 0.995 28 E CA -0.385 56.030 56.400 0.024 0.000 0.915 28 E CB 0.645 30.369 29.700 0.041 0.000 0.951 28 E HN 0.144 nan 8.360 nan 0.000 0.449 29 V N 5.914 125.835 119.914 0.012 0.000 2.465 29 V HA 0.325 4.450 4.120 0.007 0.000 0.279 29 V C 0.274 176.372 176.094 0.007 0.000 1.045 29 V CA -0.205 62.060 62.300 -0.058 0.000 0.938 29 V CB 0.987 32.695 31.823 -0.192 0.000 0.986 29 V HN 0.604 nan 8.190 nan 0.000 0.467 30 V N 2.079 122.001 119.914 0.014 0.000 3.165 30 V HA 1.020 5.145 4.120 0.007 0.000 0.309 30 V C -0.320 175.877 176.094 0.170 0.000 1.267 30 V CA -1.033 61.350 62.300 0.139 0.000 1.067 30 V CB 1.980 33.890 31.823 0.144 0.000 1.082 30 V HN 1.011 nan 8.190 nan 0.000 0.451 31 A N 1.597 124.587 122.820 0.284 0.000 2.271 31 A HA 0.836 5.161 4.320 0.007 0.000 0.317 31 A C -0.949 176.767 177.584 0.219 0.000 1.245 31 A CA -0.458 51.765 52.037 0.309 0.000 0.857 31 A CB 0.868 20.060 19.000 0.320 0.000 1.175 31 A HN 1.383 nan 8.150 nan 0.000 0.512 32 L N 2.438 123.756 121.223 0.158 0.000 2.287 32 L HA 0.548 4.893 4.340 0.007 0.000 0.287 32 L C -0.066 176.941 176.870 0.230 0.000 1.022 32 L CA -0.116 54.779 54.840 0.092 0.000 0.814 32 L CB 1.190 43.221 42.059 -0.046 0.000 1.217 32 L HN 0.652 nan 8.230 nan 0.000 0.420 33 K N 4.882 125.427 120.400 0.242 0.000 2.307 33 K HA 0.350 4.675 4.320 0.007 0.000 0.263 33 K C -0.858 175.839 176.600 0.162 0.000 0.973 33 K CA -0.657 55.767 56.287 0.228 0.000 0.846 33 K CB 0.976 33.649 32.500 0.289 0.000 1.100 33 K HN 0.563 nan 8.250 nan 0.000 0.438 34 K N 6.749 127.222 120.400 0.121 0.000 2.268 34 K HA 0.204 4.529 4.320 0.007 0.000 0.276 34 K C -0.129 176.408 176.600 -0.105 0.000 1.080 34 K CA -0.703 55.530 56.287 -0.090 0.000 0.910 34 K CB 0.470 32.971 32.500 0.003 0.000 1.163 34 K HN 0.531 nan 8.250 nan 0.000 0.465 35 I N 3.396 123.870 120.570 -0.160 0.000 2.696 35 I HA 0.054 4.229 4.170 0.007 0.000 0.284 35 I C 1.476 177.527 176.117 -0.111 0.000 1.129 35 I CA 0.353 61.592 61.300 -0.102 0.000 1.410 35 I CB 0.371 38.313 38.000 -0.096 0.000 1.399 35 I HN 0.693 nan 8.210 nan 0.000 0.579 47 T N 1.166 115.727 114.554 0.011 0.000 2.699 47 T HA -0.183 4.171 4.350 0.007 0.000 0.268 47 T C 1.864 176.564 174.700 -0.000 0.000 1.036 47 T CA 2.618 64.722 62.100 0.007 0.000 1.147 47 T CB -0.794 68.079 68.868 0.009 0.000 0.862 47 T HN 0.751 nan 8.240 nan 0.000 0.446 48 A N 1.934 124.747 122.820 -0.012 0.000 1.883 48 A HA -0.023 4.301 4.320 0.007 0.000 0.217 48 A C 2.348 179.912 177.584 -0.033 0.000 1.186 48 A CA 1.766 53.788 52.037 -0.025 0.000 0.624 48 A CB -0.796 18.176 19.000 -0.046 0.000 0.822 48 A HN 0.569 nan 8.150 nan 0.000 0.444 49 I N -0.035 120.508 120.570 -0.044 0.000 2.113 49 I HA -0.287 3.888 4.170 0.007 0.000 0.242 49 I C 2.590 178.702 176.117 -0.008 0.000 1.064 49 I CA 1.920 63.199 61.300 -0.037 0.000 1.320 49 I CB -1.458 36.541 38.000 -0.002 0.000 1.028 49 I HN 0.398 nan 8.210 nan 0.000 0.406 50 R N 0.146 120.648 120.500 0.003 0.000 2.092 50 R HA -0.187 4.157 4.340 0.007 0.000 0.231 50 R C 2.187 178.489 176.300 0.005 0.000 1.119 50 R CA 1.134 57.238 56.100 0.008 0.000 0.970 50 R CB -0.269 30.038 30.300 0.012 0.000 0.864 50 R HN 0.290 nan 8.270 nan 0.000 0.440 51 E N 1.156 121.358 120.200 0.004 0.000 2.072 51 E HA -0.114 4.240 4.350 0.007 0.000 0.191 51 E C 1.796 178.399 176.600 0.005 0.000 0.985 51 E CA 1.049 57.454 56.400 0.008 0.000 0.801 51 E CB -0.009 29.698 29.700 0.012 0.000 0.750 51 E HN 0.098 nan 8.360 nan 0.000 0.452 52 I N 0.481 121.050 120.570 -0.002 0.000 2.315 52 I HA -0.171 4.003 4.170 0.007 0.000 0.248 52 I C 2.145 178.254 176.117 -0.013 0.000 1.117 52 I CA 1.048 62.346 61.300 -0.004 0.000 1.404 52 I CB -1.241 36.747 38.000 -0.020 0.000 1.071 52 I HN 0.043 nan 8.210 nan 0.000 0.419 53 S N 1.093 116.786 115.700 -0.011 0.000 2.382 53 S HA -0.052 4.422 4.470 0.007 0.000 0.228 53 S C 2.047 176.642 174.600 -0.009 0.000 1.027 53 S CA 0.920 59.115 58.200 -0.010 0.000 0.991 53 S CB -0.300 62.900 63.200 0.000 0.000 0.823 53 S HN 0.400 nan 8.310 nan 0.000 0.469 54 L N 0.962 122.182 121.223 -0.005 0.000 2.353 54 L HA -0.038 4.306 4.340 0.007 0.000 0.220 54 L C 1.942 178.799 176.870 -0.022 0.000 1.133 54 L CA 0.673 55.510 54.840 -0.005 0.000 0.798 54 L CB -0.587 41.473 42.059 0.002 0.000 0.922 54 L HN 0.303 nan 8.230 nan 0.000 0.445 55 L N -0.427 120.780 121.223 -0.027 0.000 2.179 55 L HA -0.118 4.226 4.340 0.007 0.000 0.208 55 L C 2.387 179.229 176.870 -0.047 0.000 1.096 55 L CA 0.907 55.716 54.840 -0.050 0.000 0.779 55 L CB -0.299 41.744 42.059 -0.026 0.000 0.922 55 L HN 0.170 nan 8.230 nan 0.000 0.443 56 K N 0.276 120.656 120.400 -0.034 0.000 2.442 56 K HA -0.165 4.160 4.320 0.007 0.000 0.198 56 K C 1.866 178.455 176.600 -0.017 0.000 1.044 56 K CA 1.310 57.578 56.287 -0.031 0.000 0.948 56 K CB -0.020 32.461 32.500 -0.032 0.000 0.762 56 K HN 0.464 nan 8.250 nan 0.000 0.472 57 E N 0.671 120.862 120.200 -0.015 0.000 2.431 57 E HA 0.027 4.382 4.350 0.007 0.000 0.200 57 E C 0.789 177.391 176.600 0.004 0.000 0.995 57 E CA -0.073 56.328 56.400 0.000 0.000 0.915 57 E CB -0.008 29.697 29.700 0.008 0.000 0.930 57 E HN 0.102 nan 8.360 nan 0.000 0.496 58 L N 2.745 123.953 121.223 -0.026 0.000 2.437 58 L HA 0.261 4.605 4.340 0.007 0.000 0.243 58 L C -0.782 176.140 176.870 0.087 0.000 1.346 58 L CA -0.029 54.816 54.840 0.009 0.000 1.233 58 L CB -1.033 40.945 42.059 -0.135 0.000 1.436 58 L HN 0.164 nan 8.230 nan 0.000 0.416 59 N N 1.833 120.581 118.700 0.079 0.000 2.438 59 N HA 0.479 5.223 4.740 0.007 0.000 0.282 59 N C -1.104 174.233 175.510 -0.289 0.000 1.037 59 N CA -0.541 52.478 53.050 -0.053 0.000 0.942 59 N CB 0.787 39.247 38.487 -0.045 0.000 1.136 59 N HN 0.483 nan 8.380 nan 0.000 0.481 60 H N 1.189 120.015 119.070 -0.407 0.000 3.079 60 H HA 0.238 4.798 4.556 0.007 0.000 0.356 60 H C -2.340 172.824 175.328 -0.272 0.000 1.221 60 H CA -1.496 54.209 56.048 -0.571 0.000 1.185 60 H CB 1.837 31.056 29.762 -0.905 0.000 1.882 60 H HN 0.297 nan 8.280 nan 0.000 0.543 61 P HA -0.084 nan 4.420 nan 0.000 0.218 61 P C -0.209 177.066 177.300 -0.040 0.000 1.146 61 P CA 1.447 64.382 63.100 -0.274 0.000 0.813 61 P CB 0.176 31.663 31.700 -0.354 0.000 0.778 62 N N -1.200 117.635 118.700 0.225 0.000 2.279 62 N HA 0.109 4.853 4.740 0.007 0.000 0.226 62 N C -0.515 175.095 175.510 0.167 0.000 1.126 62 N CA -0.021 53.144 53.050 0.192 0.000 0.846 62 N CB 0.220 38.817 38.487 0.183 0.000 1.050 62 N HN 0.035 nan 8.380 nan 0.000 0.502 63 I N 1.387 122.056 120.570 0.165 0.000 2.410 63 I HA 0.213 4.387 4.170 0.007 0.000 0.286 63 I C 0.094 176.299 176.117 0.146 0.000 1.009 63 I CA -1.048 60.374 61.300 0.204 0.000 1.111 63 I CB 1.435 39.506 38.000 0.118 0.000 1.262 63 I HN -0.235 nan 8.210 nan 0.000 0.443 64 V N 6.354 126.365 119.914 0.161 0.000 2.506 64 V HA -0.095 4.029 4.120 0.007 0.000 0.296 64 V C 1.075 177.294 176.094 0.207 0.000 1.004 64 V CA 0.047 62.419 62.300 0.120 0.000 1.150 64 V CB -0.227 31.612 31.823 0.026 0.000 0.911 64 V HN 0.697 nan 8.190 nan 0.000 0.476 65 K N 4.625 125.124 120.400 0.165 0.000 2.447 65 K HA 0.130 4.455 4.320 0.007 0.000 0.281 65 K C -0.392 176.346 176.600 0.230 0.000 1.031 65 K CA -0.627 55.750 56.287 0.150 0.000 1.019 65 K CB 0.420 32.968 32.500 0.080 0.000 0.918 65 K HN 0.523 nan 8.250 nan 0.000 0.476 66 L N 7.344 128.646 121.223 0.131 0.000 2.282 66 L HA 0.145 4.489 4.340 0.007 0.000 0.287 66 L C 0.467 177.265 176.870 -0.120 0.000 1.075 66 L CA 0.236 55.014 54.840 -0.105 0.000 0.839 66 L CB 0.408 42.393 42.059 -0.124 0.000 1.219 66 L HN 0.831 nan 8.230 nan 0.000 0.434 67 L N 2.666 123.815 121.223 -0.124 0.000 2.005 67 L HA 0.092 4.436 4.340 0.007 0.000 0.207 67 L C 0.389 177.220 176.870 -0.065 0.000 1.072 67 L CA 0.970 55.779 54.840 -0.052 0.000 0.744 67 L CB -0.190 41.871 42.059 0.004 0.000 0.895 67 L HN 0.592 nan 8.230 nan 0.000 0.433 68 D N -1.839 118.494 120.400 -0.112 0.000 2.583 68 D HA 0.419 5.063 4.640 0.007 0.000 0.248 68 D C -1.298 174.933 176.300 -0.114 0.000 1.209 68 D CA -0.260 53.699 54.000 -0.068 0.000 0.848 68 D CB 3.665 44.475 40.800 0.017 0.000 1.431 68 D HN -0.344 nan 8.370 nan 0.000 0.436 69 V N 2.114 121.997 119.914 -0.052 0.000 2.409 69 V HA 0.413 4.537 4.120 0.007 0.000 0.290 69 V C -0.082 176.037 176.094 0.041 0.000 1.017 69 V CA -0.549 61.730 62.300 -0.035 0.000 0.841 69 V CB 1.361 33.163 31.823 -0.036 0.000 1.003 69 V HN 0.364 nan 8.190 nan 0.000 0.426 70 I N 4.653 125.276 120.570 0.088 0.000 2.328 70 I HA 0.394 4.568 4.170 0.007 0.000 0.287 70 I C -0.119 176.152 176.117 0.255 0.000 1.012 70 I CA -0.298 61.098 61.300 0.159 0.000 1.195 70 I CB 0.871 38.963 38.000 0.153 0.000 1.350 70 I HN 0.647 nan 8.210 nan 0.000 0.464 71 H N 6.196 125.324 119.070 0.097 0.000 2.581 71 H HA 0.512 5.073 4.556 0.007 0.000 0.308 71 H C -0.900 174.483 175.328 0.092 0.000 1.040 71 H CA -0.471 55.630 56.048 0.087 0.000 1.231 71 H CB 0.963 30.752 29.762 0.046 0.000 1.396 71 H HN 0.668 nan 8.280 nan 0.000 0.467 72 T N 1.302 116.006 114.554 0.250 0.000 3.041 72 T HA 0.167 4.522 4.350 0.007 0.000 0.321 72 T C -0.168 174.598 174.700 0.110 0.000 1.184 72 T CA -1.091 61.067 62.100 0.096 0.000 1.050 72 T CB 1.631 70.571 68.868 0.119 0.000 1.159 72 T HN 0.767 nan 8.240 nan 0.000 0.469 73 E N 1.167 121.381 120.200 0.024 0.000 2.360 73 E HA -0.301 4.053 4.350 0.007 0.000 0.238 73 E C 0.957 177.595 176.600 0.063 0.000 1.186 73 E CA 1.139 57.562 56.400 0.038 0.000 0.719 73 E CB -2.336 27.404 29.700 0.066 0.000 1.236 73 E HN 1.588 nan 8.360 nan 0.000 0.386 74 N N -0.955 117.781 118.700 0.059 0.000 2.753 74 N HA -0.311 4.433 4.740 0.007 0.000 0.251 74 N C -0.024 175.585 175.510 0.164 0.000 1.097 74 N CA 2.120 55.257 53.050 0.145 0.000 0.786 74 N CB -1.425 37.109 38.487 0.078 0.000 1.137 74 N HN 0.373 nan 8.380 nan 0.000 0.566 75 K N -0.929 119.582 120.400 0.185 0.000 2.221 75 K HA 0.823 5.148 4.320 0.007 0.000 0.258 75 K C -0.703 175.935 176.600 0.063 0.000 0.944 75 K CA -0.864 55.454 56.287 0.051 0.000 0.823 75 K CB 2.318 34.842 32.500 0.039 0.000 1.113 75 K HN 0.259 nan 8.250 nan 0.000 0.431 76 L N 3.389 124.507 121.223 -0.176 0.000 2.305 76 L HA 0.427 4.771 4.340 0.007 0.000 0.284 76 L C -1.747 174.956 176.870 -0.278 0.000 1.013 76 L CA -0.359 54.384 54.840 -0.163 0.000 0.819 76 L CB 0.548 42.479 42.059 -0.214 0.000 1.227 76 L HN 0.508 nan 8.230 nan 0.000 0.417 77 Y N 5.253 125.550 120.300 -0.006 0.000 2.341 77 Y HA 0.594 5.147 4.550 0.006 0.000 0.338 77 Y C -0.521 175.331 175.900 -0.079 0.000 0.965 77 Y CA -0.652 57.430 58.100 -0.030 0.000 1.108 77 Y CB 1.689 40.122 38.460 -0.044 0.000 1.180 77 Y HN 0.352 nan 8.280 nan 0.000 0.458 78 L N 4.505 125.759 121.223 0.052 0.000 2.313 78 L HA 0.608 4.952 4.340 0.007 0.000 0.283 78 L C -0.876 175.859 176.870 -0.224 0.000 1.013 78 L CA -1.139 53.611 54.840 -0.149 0.000 0.816 78 L CB 1.495 43.474 42.059 -0.134 0.000 1.236 78 L HN 0.314 nan 8.230 nan 0.000 0.419 79 V N 3.879 123.573 119.914 -0.367 0.000 2.350 79 V HA 0.420 4.544 4.120 0.007 0.000 0.276 79 V C -0.282 175.604 176.094 -0.347 0.000 1.028 79 V CA -0.217 61.920 62.300 -0.273 0.000 0.860 79 V CB 0.993 32.705 31.823 -0.186 0.000 0.990 79 V HN 0.403 nan 8.190 nan 0.000 0.453 80 F N 1.605 121.569 119.950 0.023 0.000 2.575 80 F HA 0.461 4.993 4.527 0.007 0.000 0.330 80 F C 0.656 176.501 175.800 0.075 0.000 1.056 80 F CA -0.905 57.124 58.000 0.048 0.000 0.964 80 F CB 1.185 40.213 39.000 0.046 0.000 1.258 80 F HN 0.468 nan 8.300 nan 0.000 0.484 81 E N 1.415 121.796 120.200 0.300 0.000 2.392 81 E HA 0.029 4.384 4.350 0.007 0.000 0.264 81 E C -1.439 175.290 176.600 0.216 0.000 1.024 81 E CA -0.258 56.265 56.400 0.205 0.000 0.903 81 E CB 0.596 30.383 29.700 0.145 0.000 0.963 81 E HN 0.477 nan 8.360 nan 0.000 0.432 82 F N 4.929 124.903 119.950 0.040 0.000 2.404 82 F HA 0.381 4.912 4.527 0.006 0.000 0.345 82 F C -1.207 174.546 175.800 -0.079 0.000 1.110 82 F CA -0.560 57.421 58.000 -0.031 0.000 1.130 82 F CB 0.557 39.514 39.000 -0.073 0.000 1.129 82 F HN 0.382 nan 8.300 nan 0.000 0.500 83 L N 5.814 126.488 121.223 -0.914 0.000 2.342 83 L HA 0.336 4.681 4.340 0.007 0.000 0.271 83 L C 0.331 176.503 176.870 -1.164 0.000 1.008 83 L CA -0.527 53.898 54.840 -0.692 0.000 0.818 83 L CB 1.854 43.699 42.059 -0.356 0.000 1.296 83 L HN 0.628 nan 8.230 nan 0.000 0.427 84 H N -0.489 118.262 119.070 -0.532 0.000 2.535 84 H HA 0.176 4.737 4.556 0.007 0.000 0.273 84 H C -0.072 175.127 175.328 -0.214 0.000 0.983 84 H CA 0.458 56.316 56.048 -0.317 0.000 1.238 84 H CB 0.359 30.091 29.762 -0.051 0.000 1.412 84 H HN 0.455 nan 8.280 nan 0.000 0.562 85 Q N 0.617 120.332 119.800 -0.143 0.000 2.527 85 Q HA 0.172 4.516 4.340 0.007 0.000 0.280 85 Q C -1.752 174.168 176.000 -0.134 0.000 0.977 85 Q CA -0.982 54.763 55.803 -0.096 0.000 0.837 85 Q CB 1.777 30.494 28.738 -0.034 0.000 1.454 85 Q HN 0.272 nan 8.270 nan 0.000 0.387 86 D N 1.102 121.446 120.400 -0.093 0.000 2.387 86 D HA 0.181 4.825 4.640 0.007 0.000 0.255 86 D C 0.652 176.927 176.300 -0.041 0.000 1.081 86 D CA -0.700 53.237 54.000 -0.105 0.000 0.994 86 D CB 0.815 41.552 40.800 -0.104 0.000 1.127 86 D HN 0.457 nan 8.370 nan 0.000 0.513 87 L N 0.085 121.272 121.223 -0.060 0.000 2.083 87 L HA -0.084 4.260 4.340 0.007 0.000 0.209 87 L C 1.967 178.891 176.870 0.090 0.000 1.083 87 L CA 1.729 56.588 54.840 0.033 0.000 0.752 87 L CB -0.809 41.223 42.059 -0.046 0.000 0.899 87 L HN 0.458 nan 8.230 nan 0.000 0.433 88 K N 0.455 120.868 120.400 0.022 0.000 2.001 88 K HA -0.282 4.043 4.320 0.007 0.000 0.214 88 K C 2.258 178.894 176.600 0.060 0.000 1.050 88 K CA 2.120 58.426 56.287 0.032 0.000 0.934 88 K CB -0.402 32.096 32.500 -0.005 0.000 0.718 88 K HN 0.381 nan 8.250 nan 0.000 0.443 89 K N -0.655 119.782 120.400 0.061 0.000 2.103 89 K HA -0.147 4.177 4.320 0.007 0.000 0.207 89 K C 2.284 178.971 176.600 0.146 0.000 1.048 89 K CA 1.366 57.700 56.287 0.080 0.000 0.930 89 K CB -0.281 32.257 32.500 0.064 0.000 0.716 89 K HN 0.172 nan 8.250 nan 0.000 0.444 90 F N 0.761 120.717 119.950 0.009 0.000 2.259 90 F HA -0.117 4.413 4.527 0.006 0.000 0.298 90 F C 1.971 177.802 175.800 0.053 0.000 1.088 90 F CA 0.955 58.976 58.000 0.035 0.000 1.358 90 F CB 0.109 39.136 39.000 0.046 0.000 1.040 90 F HN -0.009 nan 8.300 nan 0.000 0.505 91 M N -0.131 119.459 119.600 -0.016 0.000 2.156 91 M HA -0.176 4.309 4.480 0.007 0.000 0.264 91 M C 1.517 177.765 176.300 -0.086 0.000 1.067 91 M CA 1.433 56.669 55.300 -0.106 0.000 1.131 91 M CB -0.534 32.072 32.600 0.009 0.000 1.368 91 M HN -0.008 nan 8.290 nan 0.000 0.416 92 D N 0.914 121.303 120.400 -0.020 0.000 2.178 92 D HA -0.081 4.563 4.640 0.007 0.000 0.201 92 D C 1.745 178.030 176.300 -0.026 0.000 0.980 92 D CA 1.383 55.378 54.000 -0.007 0.000 0.842 92 D CB -0.082 40.731 40.800 0.020 0.000 0.948 92 D HN 0.327 nan 8.370 nan 0.000 0.472 93 A N -0.424 122.374 122.820 -0.036 0.000 2.238 93 A HA 0.091 4.416 4.320 0.007 0.000 0.208 93 A C 1.877 179.401 177.584 -0.100 0.000 1.177 93 A CA 0.519 52.538 52.037 -0.030 0.000 0.804 93 A CB 0.235 19.259 19.000 0.041 0.000 0.823 93 A HN 0.058 nan 8.150 nan 0.000 0.482 94 S N -1.230 114.357 115.700 -0.188 0.000 2.603 94 S HA 0.346 4.820 4.470 0.007 0.000 0.232 94 S C 1.906 176.431 174.600 -0.125 0.000 1.016 94 S CA 0.312 58.383 58.200 -0.216 0.000 0.976 94 S CB 0.370 63.316 63.200 -0.424 0.000 0.921 94 S HN 0.695 nan 8.310 nan 0.000 0.516 95 A N 1.992 124.760 122.820 -0.087 0.000 1.940 95 A HA -0.176 4.149 4.320 0.007 0.000 0.221 95 A C 1.944 179.501 177.584 -0.044 0.000 1.190 95 A CA 1.565 53.569 52.037 -0.054 0.000 0.647 95 A CB -0.727 18.254 19.000 -0.032 0.000 0.821 95 A HN 0.404 nan 8.150 nan 0.000 0.457 96 L N -1.412 119.788 121.223 -0.038 0.000 2.012 96 L HA -0.111 4.233 4.340 0.007 0.000 0.210 96 L C 2.670 179.521 176.870 -0.032 0.000 1.073 96 L CA 2.536 57.359 54.840 -0.029 0.000 0.748 96 L CB -0.563 41.484 42.059 -0.020 0.000 0.891 96 L HN 0.476 nan 8.230 nan 0.000 0.431 97 T N -1.807 112.723 114.554 -0.040 0.000 3.003 97 T HA 0.434 4.788 4.350 0.007 0.000 0.261 97 T C 0.621 175.294 174.700 -0.044 0.000 1.003 97 T CA 0.465 62.543 62.100 -0.037 0.000 0.917 97 T CB -0.329 68.520 68.868 -0.032 0.000 1.084 97 T HN 0.562 nan 8.240 nan 0.000 0.522 98 G N 1.589 110.351 108.800 -0.062 0.000 2.785 98 G HA2 -0.170 3.794 3.960 0.007 0.000 0.685 98 G HA3 -0.170 3.794 3.960 0.007 0.000 0.685 98 G C -0.480 174.374 174.900 -0.076 0.000 1.480 98 G CA -0.450 44.609 45.100 -0.067 0.000 0.915 98 G HN 0.575 nan 8.290 nan 0.000 0.576 99 I N 2.397 122.920 120.570 -0.079 0.000 2.556 99 I HA 0.177 4.352 4.170 0.007 0.000 0.284 99 I C -1.495 174.624 176.117 0.004 0.000 1.114 99 I CA -1.462 59.807 61.300 -0.052 0.000 1.418 99 I CB 0.882 38.886 38.000 0.007 0.000 1.394 99 I HN 0.246 nan 8.210 nan 0.000 0.552 100 P HA -0.044 nan 4.420 nan 0.000 0.265 100 P C 0.553 177.861 177.300 0.015 0.000 1.193 100 P CA -0.279 62.825 63.100 0.005 0.000 0.765 100 P CB 0.633 32.332 31.700 -0.002 0.000 0.823 101 L N 7.489 128.727 121.223 0.026 0.000 1.997 101 L HA -0.163 4.181 4.340 0.007 0.000 0.216 101 L C -0.925 175.949 176.870 0.006 0.000 1.074 101 L CA 2.688 57.559 54.840 0.051 0.000 0.763 101 L CB -2.102 39.988 42.059 0.051 0.000 0.890 101 L HN 0.409 nan 8.230 nan 0.000 0.434 102 P HA -0.193 nan 4.420 nan 0.000 0.216 102 P C 1.873 179.113 177.300 -0.100 0.000 1.150 102 P CA 1.344 64.396 63.100 -0.080 0.000 0.843 102 P CB -0.107 31.549 31.700 -0.074 0.000 0.787 103 L N -1.292 119.865 121.223 -0.111 0.000 2.179 103 L HA -0.008 4.336 4.340 0.007 0.000 0.208 103 L C 2.089 178.799 176.870 -0.266 0.000 1.096 103 L CA 1.438 56.125 54.840 -0.255 0.000 0.779 103 L CB -0.954 40.977 42.059 -0.213 0.000 0.922 103 L HN -0.124 nan 8.230 nan 0.000 0.443 104 I N -0.393 120.160 120.570 -0.030 0.000 2.179 104 I HA -0.314 3.860 4.170 0.007 0.000 0.242 104 I C 2.507 178.712 176.117 0.146 0.000 1.088 104 I CA 1.532 62.911 61.300 0.131 0.000 1.357 104 I CB -0.378 37.759 38.000 0.230 0.000 1.051 104 I HN 0.282 nan 8.210 nan 0.000 0.409 105 K N 0.544 121.007 120.400 0.105 0.000 2.097 105 K HA -0.217 4.107 4.320 0.007 0.000 0.206 105 K C 2.348 179.065 176.600 0.195 0.000 1.049 105 K CA 1.791 58.153 56.287 0.125 0.000 0.933 105 K CB -0.082 32.329 32.500 -0.149 0.000 0.717 105 K HN 0.150 nan 8.250 nan 0.000 0.442 106 S N -0.534 115.195 115.700 0.049 0.000 2.355 106 S HA -0.144 4.330 4.470 0.007 0.000 0.222 106 S C 1.870 176.597 174.600 0.213 0.000 1.031 106 S CA 0.899 59.136 58.200 0.062 0.000 0.993 106 S CB -0.374 62.778 63.200 -0.079 0.000 0.859 106 S HN 0.387 nan 8.310 nan 0.000 0.453 107 Y N 1.325 121.685 120.300 0.100 0.000 2.145 107 Y HA -0.021 4.533 4.550 0.007 0.000 0.286 107 Y C 2.340 178.271 175.900 0.052 0.000 1.145 107 Y CA 0.702 58.843 58.100 0.068 0.000 1.148 107 Y CB -1.316 37.189 38.460 0.075 0.000 0.981 107 Y HN 0.305 nan 8.280 nan 0.000 0.507 108 L N -0.766 120.602 121.223 0.242 0.000 2.042 108 L HA -0.221 4.123 4.340 0.007 0.000 0.210 108 L C 2.287 179.208 176.870 0.085 0.000 1.076 108 L CA 1.548 56.462 54.840 0.122 0.000 0.749 108 L CB -1.089 40.984 42.059 0.024 0.000 0.893 108 L HN 0.173 nan 8.230 nan 0.000 0.432 109 F N -0.130 119.769 119.950 -0.086 0.000 2.134 109 F HA -0.264 4.267 4.527 0.007 0.000 0.299 109 F C 2.463 178.116 175.800 -0.245 0.000 1.097 109 F CA 1.876 59.588 58.000 -0.480 0.000 1.264 109 F CB -0.103 38.582 39.000 -0.525 0.000 1.001 109 F HN 0.203 nan 8.300 nan 0.000 0.479 110 Q N 0.171 119.970 119.800 -0.001 0.000 2.079 110 Q HA -0.168 4.176 4.340 0.007 0.000 0.200 110 Q C 2.305 178.248 176.000 -0.095 0.000 0.974 110 Q CA 1.749 57.532 55.803 -0.034 0.000 0.840 110 Q CB -0.257 28.542 28.738 0.100 0.000 0.898 110 Q HN 0.482 nan 8.270 nan 0.000 0.430 111 L N 0.255 121.433 121.223 -0.076 0.000 2.093 111 L HA -0.182 4.162 4.340 0.007 0.000 0.208 111 L C 2.264 179.043 176.870 -0.153 0.000 1.085 111 L CA 0.813 55.593 54.840 -0.101 0.000 0.755 111 L CB -0.337 41.671 42.059 -0.084 0.000 0.904 111 L HN 0.242 nan 8.230 nan 0.000 0.435 112 L N -0.784 120.322 121.223 -0.194 0.000 2.083 112 L HA -0.237 4.108 4.340 0.007 0.000 0.209 112 L C 2.735 179.443 176.870 -0.269 0.000 1.083 112 L CA 1.269 55.980 54.840 -0.216 0.000 0.752 112 L CB -0.451 41.460 42.059 -0.248 0.000 0.899 112 L HN 0.342 nan 8.230 nan 0.000 0.433 113 Q N -0.418 119.170 119.800 -0.354 0.000 2.050 113 Q HA -0.176 4.168 4.340 0.007 0.000 0.202 113 Q C 2.297 178.117 176.000 -0.300 0.000 0.980 113 Q CA 1.567 57.194 55.803 -0.292 0.000 0.840 113 Q CB -0.435 28.159 28.738 -0.240 0.000 0.898 113 Q HN 0.626 nan 8.270 nan 0.000 0.424 114 G N 0.852 109.475 108.800 -0.295 0.000 2.418 114 G HA2 -0.216 3.748 3.960 0.007 0.000 0.217 114 G HA3 -0.216 3.748 3.960 0.007 0.000 0.217 114 G C 1.407 176.175 174.900 -0.219 0.000 1.158 114 G CA 0.508 45.381 45.100 -0.378 0.000 0.771 114 G HN 0.164 nan 8.290 nan 0.000 0.545 115 L N 0.517 121.605 121.223 -0.225 0.000 2.072 115 L HA 0.003 4.347 4.340 0.007 0.000 0.205 115 L C 3.408 180.001 176.870 -0.462 0.000 1.079 115 L CA 0.887 55.490 54.840 -0.395 0.000 0.752 115 L CB -0.493 41.321 42.059 -0.409 0.000 0.906 115 L HN 0.308 nan 8.230 nan 0.000 0.436 116 A N -0.055 122.631 122.820 -0.224 0.000 1.978 116 A HA -0.281 4.044 4.320 0.007 0.000 0.220 116 A C 2.164 179.753 177.584 0.008 0.000 1.170 116 A CA 1.652 53.647 52.037 -0.069 0.000 0.636 116 A CB -0.760 18.214 19.000 -0.043 0.000 0.810 116 A HN 0.443 nan 8.150 nan 0.000 0.448 117 F N 0.054 119.898 119.950 -0.177 0.000 2.128 117 F HA -0.172 4.359 4.527 0.007 0.000 0.295 117 F C 2.411 178.224 175.800 0.021 0.000 1.100 117 F CA 1.854 59.800 58.000 -0.090 0.000 1.260 117 F CB -0.379 38.435 39.000 -0.310 0.000 1.009 117 F HN 0.280 nan 8.300 nan 0.000 0.476 118 C N 0.115 119.378 119.300 -0.062 0.000 2.440 118 C HA -0.137 4.327 4.460 0.007 0.000 0.278 118 C C 2.598 177.643 174.990 0.091 0.000 1.295 118 C CA 1.277 60.262 59.018 -0.054 0.000 1.738 118 C CB -1.845 25.994 27.740 0.166 0.000 1.987 118 C HN 0.550 nan 8.230 nan 0.000 0.492 119 H N 1.180 120.275 119.070 0.042 0.000 2.387 119 H HA -0.134 4.426 4.556 0.007 0.000 0.299 119 H C 2.513 177.840 175.328 -0.001 0.000 1.090 119 H CA 1.519 57.594 56.048 0.044 0.000 1.332 119 H CB -0.050 29.748 29.762 0.059 0.000 1.386 119 H HN 0.606 nan 8.280 nan 0.000 0.516 120 S N 0.547 116.300 115.700 0.087 0.000 2.419 120 S HA -0.183 4.291 4.470 0.007 0.000 0.233 120 S C 1.248 175.753 174.600 -0.159 0.000 1.016 120 S CA 1.254 59.433 58.200 -0.034 0.000 0.974 120 S CB -0.334 62.828 63.200 -0.063 0.000 0.786 120 S HN 0.504 nan 8.310 nan 0.000 0.492 121 H N 1.441 120.393 119.070 -0.196 0.000 2.538 121 H HA 0.447 5.007 4.556 0.007 0.000 0.286 121 H C 0.243 175.521 175.328 -0.082 0.000 1.035 121 H CA -0.040 55.898 56.048 -0.183 0.000 1.169 121 H CB 0.121 29.695 29.762 -0.314 0.000 1.417 121 H HN 0.090 nan 8.280 nan 0.000 0.567 122 R N -0.981 119.546 120.500 0.045 0.000 3.758 122 R HA -0.123 4.221 4.340 0.007 0.000 0.299 122 R C -0.978 175.375 176.300 0.088 0.000 1.182 122 R CA 0.274 56.405 56.100 0.053 0.000 0.809 122 R CB -2.962 27.349 30.300 0.018 0.000 1.249 122 R HN 0.155 nan 8.270 nan 0.000 0.497 123 V N 1.877 121.871 119.914 0.133 0.000 2.513 123 V HA 0.603 4.727 4.120 0.007 0.000 0.299 123 V C 0.799 177.070 176.094 0.295 0.000 1.035 123 V CA -0.826 61.571 62.300 0.163 0.000 0.889 123 V CB 2.072 33.953 31.823 0.096 0.000 0.988 123 V HN 0.225 nan 8.190 nan 0.000 0.440 124 L N 1.425 122.826 121.223 0.296 0.000 2.319 124 L HA 0.658 5.002 4.340 0.007 0.000 0.267 124 L C 0.868 177.969 176.870 0.385 0.000 1.011 124 L CA -0.765 54.300 54.840 0.375 0.000 0.818 124 L CB 1.339 43.572 42.059 0.290 0.000 1.316 124 L HN 0.600 nan 8.230 nan 0.000 0.432 125 H N 0.699 119.923 119.070 0.257 0.000 2.370 125 H HA 0.116 4.676 4.556 0.007 0.000 0.304 125 H C 1.677 177.047 175.328 0.069 0.000 1.055 125 H CA 1.420 57.506 56.048 0.063 0.000 1.373 125 H CB 0.418 30.031 29.762 -0.250 0.000 1.423 125 H HN 0.785 nan 8.280 nan 0.000 0.533 126 R N -0.326 120.342 120.500 0.281 0.000 3.749 126 R HA -0.207 4.138 4.340 0.007 0.000 0.476 126 R C -0.888 175.517 176.300 0.174 0.000 0.814 126 R CA 1.646 57.857 56.100 0.185 0.000 1.494 126 R CB -1.815 28.603 30.300 0.197 0.000 2.164 126 R HN 0.545 nan 8.270 nan 0.000 0.473 127 D N 0.495 121.113 120.400 0.363 0.000 2.997 127 D HA 0.300 4.945 4.640 0.007 0.000 0.362 127 D C -0.250 176.112 176.300 0.104 0.000 1.298 127 D CA -0.267 53.871 54.000 0.230 0.000 0.756 127 D CB 0.204 41.090 40.800 0.144 0.000 1.216 127 D HN 0.215 nan 8.370 nan 0.000 0.496 128 L N 1.817 122.971 121.223 -0.115 0.000 2.453 128 L HA 0.271 4.615 4.340 0.007 0.000 0.272 128 L C 0.527 177.195 176.870 -0.336 0.000 1.182 128 L CA 0.475 55.065 54.840 -0.416 0.000 0.858 128 L CB 0.464 42.306 42.059 -0.362 0.000 1.120 128 L HN 0.207 nan 8.230 nan 0.000 0.474 129 K N 1.976 122.098 120.400 -0.463 0.000 2.625 129 K HA 0.349 4.673 4.320 0.007 0.000 0.284 129 K C -2.856 173.451 176.600 -0.488 0.000 0.984 129 K CA -1.523 54.337 56.287 -0.712 0.000 0.865 129 K CB 1.399 33.602 32.500 -0.494 0.000 1.468 129 K HN -0.050 nan 8.250 nan 0.000 0.407 130 P HA -0.226 nan 4.420 nan 0.000 0.217 130 P C 0.798 177.993 177.300 -0.176 0.000 1.151 130 P CA 1.572 64.535 63.100 -0.228 0.000 0.849 130 P CB 0.161 31.796 31.700 -0.109 0.000 0.787 131 Q N -0.638 119.060 119.800 -0.171 0.000 2.291 131 Q HA -0.114 4.231 4.340 0.007 0.000 0.206 131 Q C 1.163 177.070 176.000 -0.154 0.000 0.976 131 Q CA 1.287 57.009 55.803 -0.136 0.000 0.875 131 Q CB -0.957 27.708 28.738 -0.120 0.000 0.927 131 Q HN 0.582 nan 8.270 nan 0.000 0.450 132 N N -0.745 117.841 118.700 -0.189 0.000 2.328 132 N HA 0.142 4.887 4.740 0.007 0.000 0.247 132 N C -0.820 174.557 175.510 -0.222 0.000 1.165 132 N CA -0.110 52.828 53.050 -0.187 0.000 0.873 132 N CB 0.504 38.905 38.487 -0.144 0.000 1.125 132 N HN 0.094 nan 8.380 nan 0.000 0.513 133 L N 1.736 122.825 121.223 -0.223 0.000 2.319 133 L HA 0.518 4.862 4.340 0.007 0.000 0.281 133 L C -0.640 176.096 176.870 -0.223 0.000 1.005 133 L CA -0.733 53.966 54.840 -0.234 0.000 0.828 133 L CB 1.776 43.688 42.059 -0.245 0.000 1.227 133 L HN 0.061 nan 8.230 nan 0.000 0.415 134 L N 5.153 126.243 121.223 -0.221 0.000 2.334 134 L HA 0.670 5.015 4.340 0.007 0.000 0.276 134 L C -0.185 176.536 176.870 -0.247 0.000 1.014 134 L CA -0.754 53.951 54.840 -0.225 0.000 0.815 134 L CB 2.002 43.928 42.059 -0.221 0.000 1.268 134 L HN 0.539 nan 8.230 nan 0.000 0.428 135 I N -0.380 120.038 120.570 -0.254 0.000 2.846 135 I HA 0.670 4.844 4.170 0.007 0.000 0.307 135 I C -1.021 174.994 176.117 -0.169 0.000 1.053 135 I CA -0.688 60.456 61.300 -0.260 0.000 1.050 135 I CB 2.201 39.971 38.000 -0.384 0.000 1.239 135 I HN 0.652 nan 8.210 nan 0.000 0.439 136 N N 0.511 119.143 118.700 -0.114 0.000 2.653 136 N HA 0.375 5.120 4.740 0.007 0.000 0.294 136 N C 0.478 175.946 175.510 -0.071 0.000 1.305 136 N CA -0.187 52.827 53.050 -0.059 0.000 0.827 136 N CB 0.668 39.148 38.487 -0.012 0.000 1.415 136 N HN 0.718 nan 8.380 nan 0.000 0.546 137 T N -3.603 110.914 114.554 -0.062 0.000 3.085 137 T HA 0.020 4.374 4.350 0.007 0.000 0.263 137 T C 0.447 175.130 174.700 -0.028 0.000 1.127 137 T CA 0.665 62.728 62.100 -0.062 0.000 1.103 137 T CB -0.299 68.524 68.868 -0.074 0.000 0.921 137 T HN 0.512 nan 8.240 nan 0.000 0.510 138 E N 1.242 121.433 120.200 -0.015 0.000 2.502 138 E HA 0.214 4.568 4.350 0.007 0.000 0.194 138 E C 1.650 178.259 176.600 0.014 0.000 1.062 138 E CA 0.498 56.897 56.400 -0.000 0.000 0.867 138 E CB -0.254 29.447 29.700 0.002 0.000 0.888 138 E HN 0.729 nan 8.360 nan 0.000 0.510 139 G N 1.194 110.011 108.800 0.028 0.000 2.143 139 G HA2 -0.283 3.681 3.960 0.007 0.000 0.249 139 G HA3 -0.283 3.681 3.960 0.007 0.000 0.249 139 G C 0.430 175.430 174.900 0.167 0.000 0.981 139 G CA 0.228 45.376 45.100 0.080 0.000 0.665 139 G HN 0.539 nan 8.290 nan 0.000 0.528 140 A N -0.500 122.377 122.820 0.095 0.000 2.293 140 A HA 0.874 5.198 4.320 0.007 0.000 0.302 140 A C -0.024 177.558 177.584 -0.002 0.000 1.119 140 A CA -0.090 51.991 52.037 0.073 0.000 0.823 140 A CB 1.160 20.170 19.000 0.017 0.000 1.097 140 A HN 1.378 nan 8.150 nan 0.000 0.491 141 I N 0.339 120.875 120.570 -0.055 0.000 2.647 141 I HA 0.541 4.716 4.170 0.007 0.000 0.295 141 I C -1.012 175.026 176.117 -0.131 0.000 1.078 141 I CA -0.598 60.558 61.300 -0.239 0.000 1.048 141 I CB 1.858 39.529 38.000 -0.549 0.000 1.239 141 I HN 0.731 nan 8.210 nan 0.000 0.421 142 K N 6.981 127.297 120.400 -0.140 0.000 2.477 142 K HA 0.541 4.865 4.320 0.007 0.000 0.255 142 K C -1.531 175.020 176.600 -0.081 0.000 0.952 142 K CA -0.861 55.387 56.287 -0.064 0.000 0.826 142 K CB 2.572 35.055 32.500 -0.027 0.000 1.331 142 K HN 0.468 nan 8.250 nan 0.000 0.437 143 L N 2.057 123.276 121.223 -0.005 0.000 2.331 143 L HA 0.444 4.788 4.340 0.007 0.000 0.278 143 L C 0.032 176.934 176.870 0.054 0.000 1.106 143 L CA -0.169 54.636 54.840 -0.058 0.000 0.824 143 L CB 1.017 43.059 42.059 -0.028 0.000 1.142 143 L HN 0.747 nan 8.230 nan 0.000 0.443 144 A N 1.742 124.516 122.820 -0.077 0.000 2.435 144 A HA 0.585 4.910 4.320 0.007 0.000 0.296 144 A C -0.128 177.437 177.584 -0.032 0.000 1.147 144 A CA -0.380 51.619 52.037 -0.064 0.000 0.775 144 A CB 1.230 20.112 19.000 -0.197 0.000 1.340 144 A HN 0.732 nan 8.150 nan 0.000 0.427 145 D N -0.996 119.338 120.400 -0.110 0.000 2.746 145 D HA -0.162 4.482 4.640 0.007 0.000 0.236 145 D C 0.072 176.256 176.300 -0.193 0.000 1.129 145 D CA 1.104 55.045 54.000 -0.098 0.000 0.691 145 D CB -1.505 39.242 40.800 -0.087 0.000 1.077 145 D HN 0.424 nan 8.370 nan 0.000 0.432 146 F N 0.188 120.008 119.950 -0.218 0.000 1.983 146 F HA 0.263 4.795 4.527 0.007 0.000 0.298 146 F C 2.606 178.232 175.800 -0.291 0.000 1.323 146 F CA 2.148 59.891 58.000 -0.428 0.000 1.169 146 F CB -0.814 38.123 39.000 -0.106 0.000 0.950 146 F HN 0.370 nan 8.300 nan 0.000 0.507 147 G N -0.759 108.137 108.800 0.160 0.000 2.578 147 G HA2 0.222 4.186 3.960 0.007 0.000 0.232 147 G HA3 0.222 4.186 3.960 0.007 0.000 0.232 147 G C -0.931 174.011 174.900 0.071 0.000 1.176 147 G CA -0.027 45.120 45.100 0.079 0.000 0.968 147 G HN 1.411 nan 8.290 nan 0.000 0.583 163 V N 0.026 119.917 119.914 -0.038 0.000 3.157 163 V HA 0.656 4.781 4.120 0.007 0.000 0.361 163 V C 0.536 176.583 176.094 -0.079 0.000 1.421 163 V CA 0.565 62.831 62.300 -0.056 0.000 1.213 163 V CB 0.435 32.225 31.823 -0.056 0.000 1.164 163 V HN 0.950 nan 8.190 nan 0.000 0.559 164 V N 0.785 120.661 119.914 -0.064 0.000 2.530 164 V HA 0.532 4.656 4.120 0.007 0.000 0.282 164 V C 0.900 176.936 176.094 -0.095 0.000 1.048 164 V CA 0.490 62.749 62.300 -0.069 0.000 0.997 164 V CB 1.562 33.365 31.823 -0.033 0.000 0.987 164 V HN 0.626 nan 8.190 nan 0.000 0.477 165 T N 6.535 121.001 114.554 -0.147 0.000 2.916 165 T HA 0.240 4.594 4.350 0.007 0.000 0.303 165 T C 0.797 175.470 174.700 -0.046 0.000 1.025 165 T CA 0.040 61.991 62.100 -0.250 0.000 1.142 165 T CB 0.203 68.836 68.868 -0.392 0.000 0.947 165 T HN 0.645 nan 8.240 nan 0.000 0.544 166 L N 3.940 125.172 121.223 0.016 0.000 2.640 166 L HA 0.204 4.549 4.340 0.007 0.000 0.230 166 L C 1.491 178.496 176.870 0.224 0.000 1.123 166 L CA -0.389 54.523 54.840 0.120 0.000 0.900 166 L CB -0.042 42.073 42.059 0.094 0.000 1.146 166 L HN 0.680 nan 8.230 nan 0.000 0.484 167 W N 0.100 121.330 121.300 -0.116 0.000 2.341 167 W HA -0.200 4.464 4.660 0.008 0.000 0.283 167 W C 1.526 177.743 176.519 -0.503 0.000 1.215 167 W CA 0.806 57.925 57.345 -0.378 0.000 1.211 167 W CB -0.904 28.144 29.460 -0.688 0.000 1.131 167 W HN 0.235 nan 8.180 nan 0.000 0.552 168 Y N -1.153 119.370 120.300 0.372 0.000 2.531 168 Y HA 0.279 4.832 4.550 0.006 0.000 0.249 168 Y C 1.172 177.282 175.900 0.351 0.000 1.168 168 Y CA -0.845 57.460 58.100 0.341 0.000 1.226 168 Y CB -0.499 38.086 38.460 0.209 0.000 1.177 168 Y HN -0.331 nan 8.280 nan 0.000 0.527 169 R N 1.936 122.621 120.500 0.308 0.000 2.442 169 R HA 0.500 4.844 4.340 0.007 0.000 0.291 169 R C 0.202 176.462 176.300 -0.067 0.000 1.069 169 R CA -0.109 56.068 56.100 0.127 0.000 1.022 169 R CB 0.389 30.712 30.300 0.039 0.000 0.976 169 R HN 0.243 nan 8.270 nan 0.000 0.443 170 A N 6.594 129.255 122.820 -0.264 0.000 2.445 170 A HA 0.210 4.534 4.320 0.007 0.000 0.242 170 A C -1.507 175.709 177.584 -0.612 0.000 1.075 170 A CA -1.282 50.265 52.037 -0.816 0.000 0.777 170 A CB 0.202 18.957 19.000 -0.408 0.000 1.013 170 A HN 0.779 nan 8.150 nan 0.000 0.493 171 P HA -0.240 nan 4.420 nan 0.000 0.216 171 P C 1.004 178.381 177.300 0.128 0.000 1.150 171 P CA 1.717 64.690 63.100 -0.212 0.000 0.837 171 P CB 0.064 31.733 31.700 -0.051 0.000 0.786 172 E N 0.598 120.903 120.200 0.175 0.000 2.110 172 E HA -0.139 4.215 4.350 0.007 0.000 0.193 172 E C 2.242 178.938 176.600 0.160 0.000 0.988 172 E CA 0.962 57.563 56.400 0.336 0.000 0.804 172 E CB -1.236 28.678 29.700 0.357 0.000 0.745 172 E HN 0.307 nan 8.360 nan 0.000 0.458 173 I N 1.090 121.665 120.570 0.009 0.000 2.202 173 I HA -0.248 3.926 4.170 0.007 0.000 0.242 173 I C 2.710 178.839 176.117 0.020 0.000 1.091 173 I CA 0.954 62.244 61.300 -0.017 0.000 1.368 173 I CB -0.292 37.582 38.000 -0.210 0.000 1.058 173 I HN 0.024 nan 8.210 nan 0.000 0.410 174 L N 0.216 121.431 121.223 -0.013 0.000 2.131 174 L HA -0.182 4.163 4.340 0.007 0.000 0.210 174 L C 2.126 179.025 176.870 0.049 0.000 1.092 174 L CA 1.122 55.956 54.840 -0.010 0.000 0.759 174 L CB -0.334 41.684 42.059 -0.068 0.000 0.903 174 L HN 0.286 nan 8.230 nan 0.000 0.435 175 L N -0.450 120.836 121.223 0.105 0.000 2.612 175 L HA 0.155 4.500 4.340 0.007 0.000 0.230 175 L C 1.319 178.250 176.870 0.102 0.000 1.140 175 L CA 0.467 55.392 54.840 0.143 0.000 0.896 175 L CB -0.336 41.819 42.059 0.160 0.000 1.065 175 L HN 0.471 nan 8.230 nan 0.000 0.447 176 G N -0.540 108.310 108.800 0.084 0.000 2.141 176 G HA2 -0.300 3.664 3.960 0.007 0.000 0.242 176 G HA3 -0.300 3.664 3.960 0.007 0.000 0.242 176 G C 0.319 175.257 174.900 0.064 0.000 0.982 176 G CA -0.019 45.119 45.100 0.063 0.000 0.662 176 G HN 0.347 nan 8.290 nan 0.000 0.527 177 C N 1.369 120.738 119.300 0.114 0.000 2.638 177 C HA 0.504 4.968 4.460 0.007 0.000 0.410 177 C C 1.994 177.034 174.990 0.083 0.000 1.404 177 C CA 0.246 59.341 59.018 0.128 0.000 1.651 177 C CB 0.153 28.031 27.740 0.228 0.000 2.495 177 C HN 0.432 nan 8.230 nan 0.000 0.606 178 K N 4.036 124.377 120.400 -0.098 0.000 2.186 178 K HA 0.022 4.347 4.320 0.007 0.000 0.202 178 K C 0.077 176.308 176.600 -0.615 0.000 1.052 178 K CA 1.456 57.513 56.287 -0.384 0.000 0.965 178 K CB -0.091 32.043 32.500 -0.610 0.000 0.746 178 K HN 0.851 nan 8.250 nan 0.000 0.457 179 Y N 1.668 121.923 120.300 -0.075 0.000 2.806 179 Y HA 0.147 4.702 4.550 0.008 0.000 0.364 179 Y C -0.253 175.600 175.900 -0.079 0.000 1.101 179 Y CA -1.633 56.376 58.100 -0.151 0.000 1.256 179 Y CB -0.262 38.156 38.460 -0.070 0.000 1.363 179 Y HN -0.039 nan 8.280 nan 0.000 0.592 180 Y N -0.670 119.709 120.300 0.132 0.000 2.314 180 Y HA 0.576 5.131 4.550 0.007 0.000 0.334 180 Y C 0.538 176.497 175.900 0.097 0.000 1.266 180 Y CA -1.649 56.518 58.100 0.112 0.000 1.391 180 Y CB 0.349 38.859 38.460 0.083 0.000 1.306 180 Y HN 0.256 nan 8.280 nan 0.000 0.558 181 S N -0.585 115.314 115.700 0.331 0.000 2.745 181 S HA 0.256 4.730 4.470 0.007 0.000 0.292 181 S C 1.114 175.797 174.600 0.138 0.000 1.127 181 S CA -0.191 58.120 58.200 0.184 0.000 1.007 181 S CB 0.710 63.968 63.200 0.097 0.000 1.165 181 S HN 0.968 nan 8.310 nan 0.000 0.544 182 T N -2.074 112.451 114.554 -0.048 0.000 2.946 182 T HA -0.078 4.277 4.350 0.007 0.000 0.271 182 T C 1.837 176.425 174.700 -0.186 0.000 1.104 182 T CA 1.140 63.035 62.100 -0.342 0.000 1.114 182 T CB -1.065 67.248 68.868 -0.925 0.000 0.867 182 T HN 0.927 nan 8.240 nan 0.000 0.513 183 A N 1.678 124.484 122.820 -0.023 0.000 2.070 183 A HA 0.084 4.409 4.320 0.007 0.000 0.220 183 A C 2.657 180.322 177.584 0.135 0.000 1.159 183 A CA 1.525 53.606 52.037 0.073 0.000 0.656 183 A CB -1.027 18.021 19.000 0.080 0.000 0.800 183 A HN 0.850 nan 8.150 nan 0.000 0.453 184 V N -2.198 117.781 119.914 0.107 0.000 2.515 184 V HA -0.181 3.943 4.120 0.007 0.000 0.250 184 V C 1.637 177.843 176.094 0.187 0.000 1.058 184 V CA 2.268 64.625 62.300 0.095 0.000 1.064 184 V CB -0.743 31.026 31.823 -0.091 0.000 0.675 184 V HN 0.397 nan 8.190 nan 0.000 0.461 185 D N 0.668 121.190 120.400 0.204 0.000 2.178 185 D HA -0.052 4.592 4.640 0.007 0.000 0.202 185 D C 2.225 178.654 176.300 0.215 0.000 0.974 185 D CA 1.333 55.470 54.000 0.228 0.000 0.841 185 D CB -0.063 40.949 40.800 0.354 0.000 0.953 185 D HN 0.415 nan 8.370 nan 0.000 0.478 186 I N 0.599 121.316 120.570 0.244 0.000 2.226 186 I HA -0.221 3.954 4.170 0.007 0.000 0.245 186 I C 2.384 178.618 176.117 0.196 0.000 1.100 186 I CA 0.763 62.180 61.300 0.196 0.000 1.374 186 I CB -1.111 37.002 38.000 0.188 0.000 1.057 186 I HN 0.275 nan 8.210 nan 0.000 0.413 187 W N 2.144 123.490 121.300 0.077 0.000 2.333 187 W HA -0.238 4.426 4.660 0.006 0.000 0.316 187 W C 2.572 179.168 176.519 0.128 0.000 1.215 187 W CA 1.987 59.382 57.345 0.085 0.000 1.278 187 W CB -0.439 29.058 29.460 0.063 0.000 1.154 187 W HN 0.101 nan 8.180 nan 0.000 0.486 188 S N 1.329 117.263 115.700 0.390 0.000 2.370 188 S HA -0.246 4.229 4.470 0.007 0.000 0.226 188 S C 1.715 176.404 174.600 0.149 0.000 1.033 188 S CA 1.636 60.025 58.200 0.316 0.000 1.011 188 S CB -0.941 62.401 63.200 0.236 0.000 0.852 188 S HN 0.237 nan 8.310 nan 0.000 0.457 189 L N 2.056 123.328 121.223 0.082 0.000 2.131 189 L HA 0.046 4.391 4.340 0.007 0.000 0.210 189 L C 2.244 179.157 176.870 0.071 0.000 1.092 189 L CA 1.760 56.625 54.840 0.041 0.000 0.759 189 L CB -1.337 40.735 42.059 0.021 0.000 0.903 189 L HN 0.318 nan 8.230 nan 0.000 0.435 190 G N -1.541 107.269 108.800 0.016 0.000 2.422 190 G HA2 -0.253 3.711 3.960 0.007 0.000 0.218 190 G HA3 -0.253 3.711 3.960 0.007 0.000 0.218 190 G C 1.601 176.466 174.900 -0.058 0.000 1.146 190 G CA 0.948 46.039 45.100 -0.015 0.000 0.769 190 G HN 0.516 nan 8.290 nan 0.000 0.547 191 C N 0.398 119.635 119.300 -0.104 0.000 2.429 191 C HA 0.069 4.534 4.460 0.007 0.000 0.277 191 C C 2.819 177.879 174.990 0.117 0.000 1.262 191 C CA 0.363 59.350 59.018 -0.051 0.000 1.733 191 C CB -0.935 26.874 27.740 0.115 0.000 2.010 191 C HN 0.468 nan 8.230 nan 0.000 0.483 192 I N 0.067 120.756 120.570 0.199 0.000 2.315 192 I HA -0.208 3.966 4.170 0.007 0.000 0.248 192 I C 2.409 178.642 176.117 0.193 0.000 1.117 192 I CA 1.617 63.019 61.300 0.171 0.000 1.404 192 I CB -0.575 37.443 38.000 0.030 0.000 1.071 192 I HN 0.387 nan 8.210 nan 0.000 0.419 193 F N 1.914 121.862 119.950 -0.003 0.000 2.069 193 F HA -0.314 4.217 4.527 0.007 0.000 0.298 193 F C 2.620 178.397 175.800 -0.039 0.000 1.113 193 F CA 1.354 59.349 58.000 -0.007 0.000 1.214 193 F CB 0.011 38.980 39.000 -0.050 0.000 0.978 193 F HN 0.044 nan 8.300 nan 0.000 0.474 194 A N 0.044 122.772 122.820 -0.153 0.000 1.902 194 A HA -0.279 4.045 4.320 0.007 0.000 0.217 194 A C 2.070 179.555 177.584 -0.166 0.000 1.181 194 A CA 1.897 53.741 52.037 -0.321 0.000 0.623 194 A CB -1.024 17.767 19.000 -0.349 0.000 0.818 194 A HN 0.634 nan 8.150 nan 0.000 0.443 195 E N -0.683 119.482 120.200 -0.059 0.000 2.077 195 E HA -0.181 4.173 4.350 0.007 0.000 0.193 195 E C 2.064 178.679 176.600 0.025 0.000 0.989 195 E CA 1.306 57.699 56.400 -0.010 0.000 0.800 195 E CB -0.191 29.566 29.700 0.094 0.000 0.746 195 E HN 0.661 nan 8.360 nan 0.000 0.452 196 M N -0.077 119.575 119.600 0.087 0.000 2.117 196 M HA -0.163 4.321 4.480 0.007 0.000 0.262 196 M C 2.339 178.679 176.300 0.066 0.000 1.065 196 M CA 1.043 56.410 55.300 0.112 0.000 1.114 196 M CB -0.082 32.648 32.600 0.215 0.000 1.361 196 M HN 0.096 nan 8.290 nan 0.000 0.408 197 V N 0.314 120.253 119.914 0.040 0.000 2.295 197 V HA -0.241 3.884 4.120 0.007 0.000 0.246 197 V C 2.556 178.618 176.094 -0.052 0.000 1.049 197 V CA 2.407 64.699 62.300 -0.014 0.000 1.024 197 V CB -1.017 30.730 31.823 -0.128 0.000 0.648 197 V HN 0.652 nan 8.190 nan 0.000 0.447 198 T N -3.310 111.193 114.554 -0.085 0.000 3.065 198 T HA 0.056 4.410 4.350 0.007 0.000 0.252 198 T C 1.040 175.698 174.700 -0.070 0.000 1.099 198 T CA 0.225 62.270 62.100 -0.091 0.000 1.063 198 T CB -0.081 68.707 68.868 -0.133 0.000 0.948 198 T HN 0.500 nan 8.240 nan 0.000 0.506 199 R N -0.117 120.354 120.500 -0.049 0.000 3.776 199 R HA -0.116 4.228 4.340 0.007 0.000 0.312 199 R C -0.029 176.247 176.300 -0.040 0.000 1.181 199 R CA 0.721 56.800 56.100 -0.035 0.000 0.836 199 R CB -2.002 28.274 30.300 -0.039 0.000 1.324 199 R HN 0.600 nan 8.270 nan 0.000 0.501 200 R N 0.008 120.471 120.500 -0.062 0.000 2.566 200 R HA 0.563 4.907 4.340 0.007 0.000 0.271 200 R C -1.049 175.172 176.300 -0.132 0.000 1.071 200 R CA 0.063 56.109 56.100 -0.090 0.000 0.915 200 R CB 1.532 31.759 30.300 -0.121 0.000 1.228 200 R HN 0.165 nan 8.270 nan 0.000 0.449 201 A N 3.480 126.205 122.820 -0.158 0.000 2.540 201 A HA 0.051 4.376 4.320 0.007 0.000 0.239 201 A C 0.856 178.198 177.584 -0.402 0.000 1.061 201 A CA -0.216 51.673 52.037 -0.247 0.000 0.758 201 A CB 0.314 19.029 19.000 -0.476 0.000 0.991 201 A HN 0.754 nan 8.150 nan 0.000 0.502 202 L N 2.211 123.152 121.223 -0.471 0.000 2.044 202 L HA 0.161 4.505 4.340 0.007 0.000 0.205 202 L C 0.402 176.734 176.870 -0.895 0.000 1.075 202 L CA 1.810 56.189 54.840 -0.768 0.000 0.747 202 L CB -0.325 41.119 42.059 -1.025 0.000 0.903 202 L HN 0.633 nan 8.230 nan 0.000 0.435 203 F N 1.030 120.764 119.950 -0.359 0.000 2.686 203 F HA 0.363 4.894 4.527 0.007 0.000 0.365 203 F C -2.014 173.411 175.800 -0.626 0.000 1.196 203 F CA -1.600 56.181 58.000 -0.365 0.000 1.198 203 F CB 0.820 39.714 39.000 -0.177 0.000 1.454 203 F HN -0.007 nan 8.300 nan 0.000 0.539 204 P HA 0.100 nan 4.420 nan 0.000 0.220 204 P C 0.564 177.454 177.300 -0.683 0.000 1.806 204 P CA 0.236 62.352 63.100 -1.640 0.000 0.976 204 P CB 0.197 31.012 31.700 -1.474 0.000 1.952 205 G N 2.005 110.651 108.800 -0.257 0.000 2.491 205 G HA2 0.121 4.085 3.960 0.007 0.000 0.238 205 G HA3 0.121 4.085 3.960 0.007 0.000 0.238 205 G C 0.408 175.447 174.900 0.231 0.000 1.277 205 G CA -0.308 44.801 45.100 0.016 0.000 0.851 205 G HN 0.327 nan 8.290 nan 0.000 0.573 206 D N -1.889 118.586 120.400 0.124 0.000 2.535 206 D HA 0.204 4.848 4.640 0.007 0.000 0.229 206 D C 0.486 176.820 176.300 0.057 0.000 1.238 206 D CA 0.171 54.256 54.000 0.141 0.000 0.824 206 D CB 0.149 41.022 40.800 0.121 0.000 1.045 206 D HN 0.554 nan 8.370 nan 0.000 0.500 207 S N -1.705 114.007 115.700 0.020 0.000 2.595 207 S HA 0.241 4.715 4.470 0.007 0.000 0.270 207 S C 0.361 174.923 174.600 -0.063 0.000 1.145 207 S CA -0.788 57.398 58.200 -0.024 0.000 0.825 207 S CB 1.266 64.441 63.200 -0.042 0.000 1.107 207 S HN -0.139 nan 8.310 nan 0.000 0.461 208 E N -0.037 120.116 120.200 -0.080 0.000 2.077 208 E HA -0.111 4.244 4.350 0.007 0.000 0.193 208 E C 1.537 178.004 176.600 -0.221 0.000 0.989 208 E CA 1.403 57.736 56.400 -0.113 0.000 0.800 208 E CB -0.217 29.432 29.700 -0.084 0.000 0.746 208 E HN 0.564 nan 8.360 nan 0.000 0.452 209 I N 1.563 121.967 120.570 -0.277 0.000 2.439 209 I HA -0.191 3.983 4.170 0.007 0.000 0.251 209 I C 1.807 177.542 176.117 -0.637 0.000 1.139 209 I CA 1.346 62.323 61.300 -0.539 0.000 1.438 209 I CB -0.096 37.594 38.000 -0.517 0.000 1.085 209 I HN -0.038 nan 8.210 nan 0.000 0.427 210 D N -0.696 119.508 120.400 -0.327 0.000 2.144 210 D HA -0.252 4.393 4.640 0.007 0.000 0.200 210 D C 2.139 178.319 176.300 -0.200 0.000 0.978 210 D CA 1.032 54.914 54.000 -0.196 0.000 0.833 210 D CB -0.013 40.736 40.800 -0.085 0.000 0.961 210 D HN 0.284 nan 8.370 nan 0.000 0.470 211 Q N -0.131 119.554 119.800 -0.192 0.000 2.050 211 Q HA -0.108 4.236 4.340 0.007 0.000 0.202 211 Q C 2.028 177.842 176.000 -0.311 0.000 0.980 211 Q CA 1.215 56.917 55.803 -0.168 0.000 0.840 211 Q CB -0.686 27.996 28.738 -0.093 0.000 0.898 211 Q HN 0.388 nan 8.270 nan 0.000 0.424 212 L N -0.476 120.483 121.223 -0.440 0.000 2.046 212 L HA -0.061 4.283 4.340 0.007 0.000 0.208 212 L C 2.075 178.403 176.870 -0.903 0.000 1.077 212 L CA 1.735 56.139 54.840 -0.727 0.000 0.747 212 L CB -0.556 41.015 42.059 -0.813 0.000 0.896 212 L HN 0.388 nan 8.230 nan 0.000 0.432 213 F N -1.047 118.448 119.950 -0.758 0.000 2.293 213 F HA -0.164 4.367 4.527 0.007 0.000 0.300 213 F C 2.490 177.904 175.800 -0.643 0.000 1.086 213 F CA 0.190 57.794 58.000 -0.660 0.000 1.375 213 F CB -0.099 38.705 39.000 -0.327 0.000 1.045 213 F HN 0.072 nan 8.300 nan 0.000 0.516 214 R N 0.473 120.799 120.500 -0.290 0.000 2.090 214 R HA -0.086 4.258 4.340 0.007 0.000 0.228 214 R C 2.100 178.204 176.300 -0.327 0.000 1.110 214 R CA 1.019 56.968 56.100 -0.251 0.000 0.973 214 R CB -0.215 30.012 30.300 -0.121 0.000 0.869 214 R HN 0.308 nan 8.270 nan 0.000 0.440 215 I N -0.044 120.205 120.570 -0.535 0.000 2.202 215 I HA -0.273 3.901 4.170 0.007 0.000 0.242 215 I C 1.926 178.028 176.117 -0.026 0.000 1.091 215 I CA 1.502 62.400 61.300 -0.671 0.000 1.368 215 I CB -0.311 37.420 38.000 -0.448 0.000 1.058 215 I HN 0.149 nan 8.210 nan 0.000 0.410 216 F N 0.832 120.697 119.950 -0.141 0.000 2.134 216 F HA -0.215 4.317 4.527 0.008 0.000 0.299 216 F C 2.824 178.531 175.800 -0.155 0.000 1.097 216 F CA 0.706 58.699 58.000 -0.011 0.000 1.264 216 F CB -0.385 38.665 39.000 0.084 0.000 1.001 216 F HN -0.027 nan 8.300 nan 0.000 0.479 217 R N -0.237 120.022 120.500 -0.401 0.000 2.120 217 R HA -0.109 4.235 4.340 0.007 0.000 0.234 217 R C 1.976 178.176 176.300 -0.167 0.000 1.123 217 R CA 1.758 57.512 56.100 -0.576 0.000 0.975 217 R CB -0.501 29.311 30.300 -0.814 0.000 0.866 217 R HN 0.225 nan 8.270 nan 0.000 0.446 218 T N 0.436 114.953 114.554 -0.061 0.000 2.983 218 T HA 0.118 4.472 4.350 0.007 0.000 0.250 218 T C 1.592 176.297 174.700 0.009 0.000 1.037 218 T CA 0.588 62.688 62.100 -0.001 0.000 1.142 218 T CB 0.219 69.188 68.868 0.169 0.000 0.876 218 T HN 0.097 nan 8.240 nan 0.000 0.455 219 L N 0.542 121.825 121.223 0.100 0.000 2.607 219 L HA 0.396 4.740 4.340 0.007 0.000 0.228 219 L C 1.052 178.104 176.870 0.304 0.000 1.123 219 L CA -0.279 54.654 54.840 0.154 0.000 0.890 219 L CB -0.301 41.814 42.059 0.092 0.000 1.103 219 L HN 0.412 nan 8.230 nan 0.000 0.468 220 G N 0.442 109.408 108.800 0.278 0.000 2.777 220 G HA2 -0.195 3.770 3.960 0.007 0.000 0.686 220 G HA3 -0.195 3.770 3.960 0.007 0.000 0.686 220 G C -0.205 174.810 174.900 0.192 0.000 1.177 220 G CA -0.837 44.417 45.100 0.257 0.000 0.775 220 G HN -0.047 nan 8.290 nan 0.000 0.613 221 T N 5.247 119.834 114.554 0.055 0.000 2.793 221 T HA 0.399 4.753 4.350 0.007 0.000 0.289 221 T C -1.105 173.377 174.700 -0.363 0.000 0.956 221 T CA 0.476 62.358 62.100 -0.363 0.000 1.177 221 T CB 0.796 69.552 68.868 -0.186 0.000 0.897 221 T HN 0.651 nan 8.240 nan 0.000 0.533 222 P HA 0.246 nan 4.420 nan 0.000 0.271 222 P C -0.861 176.297 177.300 -0.236 0.000 1.218 222 P CA -0.289 62.498 63.100 -0.521 0.000 0.780 222 P CB 0.819 32.001 31.700 -0.864 0.000 0.901 223 D N 0.178 120.502 120.400 -0.127 0.000 2.744 223 D HA 0.145 4.790 4.640 0.007 0.000 0.304 223 D C 0.758 177.008 176.300 -0.083 0.000 1.179 223 D CA -0.579 53.355 54.000 -0.111 0.000 1.024 223 D CB 0.109 40.877 40.800 -0.054 0.000 1.453 223 D HN 0.089 nan 8.370 nan 0.000 0.529 224 E N -0.400 119.739 120.200 -0.102 0.000 2.265 224 E HA -0.052 4.303 4.350 0.007 0.000 0.196 224 E C 1.947 178.549 176.600 0.003 0.000 0.996 224 E CA 0.552 56.912 56.400 -0.068 0.000 0.832 224 E CB -0.170 29.482 29.700 -0.081 0.000 0.756 224 E HN 0.358 nan 8.360 nan 0.000 0.491 225 V N 0.549 120.471 119.914 0.013 0.000 2.244 225 V HA -0.163 3.961 4.120 0.007 0.000 0.244 225 V C 2.371 178.505 176.094 0.068 0.000 1.042 225 V CA 1.639 63.960 62.300 0.035 0.000 1.006 225 V CB -0.475 31.368 31.823 0.033 0.000 0.641 225 V HN 0.140 nan 8.190 nan 0.000 0.446 226 V N -1.798 118.174 119.914 0.097 0.000 3.052 226 V HA 0.031 4.155 4.120 0.007 0.000 0.254 226 V C 0.290 176.514 176.094 0.216 0.000 1.100 226 V CA 0.674 63.059 62.300 0.142 0.000 1.112 226 V CB 0.409 32.349 31.823 0.196 0.000 0.738 226 V HN 0.712 nan 8.190 nan 0.000 0.469 227 W N 2.368 123.653 121.300 -0.025 0.000 2.481 227 W HA 0.498 5.162 4.660 0.007 0.000 0.285 227 W C -3.181 173.304 176.519 -0.057 0.000 1.017 227 W CA -3.340 53.990 57.345 -0.025 0.000 1.499 227 W CB 0.840 30.265 29.460 -0.058 0.000 1.381 227 W HN 0.117 nan 8.180 nan 0.000 0.390 228 P HA 0.226 nan 4.420 nan 0.000 0.263 228 P C 0.851 178.171 177.300 0.033 0.000 1.195 228 P CA 2.232 65.395 63.100 0.105 0.000 0.762 228 P CB 0.769 32.531 31.700 0.103 0.000 0.799 229 G N 2.153 110.881 108.800 -0.119 0.000 2.217 229 G HA2 -0.322 3.643 3.960 0.007 0.000 0.246 229 G HA3 -0.322 3.643 3.960 0.007 0.000 0.246 229 G C 1.077 175.722 174.900 -0.426 0.000 0.990 229 G CA 0.157 45.141 45.100 -0.193 0.000 0.627 229 G HN 0.493 nan 8.290 nan 0.000 0.522 230 V N 1.959 121.444 119.914 -0.714 0.000 2.324 230 V HA -0.194 3.930 4.120 0.007 0.000 0.250 230 V C 3.084 178.616 176.094 -0.937 0.000 1.060 230 V CA 4.146 65.774 62.300 -1.120 0.000 1.042 230 V CB -0.616 30.469 31.823 -1.229 0.000 0.650 230 V HN 1.193 nan 8.190 nan 0.000 0.450 231 T N -2.032 111.976 114.554 -0.910 0.000 3.051 231 T HA -0.093 4.261 4.350 0.007 0.000 0.269 231 T C 1.602 176.040 174.700 -0.436 0.000 1.127 231 T CA 1.335 62.783 62.100 -1.086 0.000 1.107 231 T CB -0.495 67.977 68.868 -0.659 0.000 0.898 231 T HN 0.745 nan 8.240 nan 0.000 0.517 232 S N 0.299 115.809 115.700 -0.317 0.000 2.575 232 S HA 0.353 4.827 4.470 0.007 0.000 0.215 232 S C 0.709 175.245 174.600 -0.107 0.000 0.966 232 S CA -0.744 57.365 58.200 -0.152 0.000 0.911 232 S CB -0.667 62.461 63.200 -0.120 0.000 0.780 232 S HN 0.461 nan 8.310 nan 0.000 0.514 233 M N 1.934 121.448 119.600 -0.143 0.000 2.238 233 M HA 0.226 4.710 4.480 0.007 0.000 0.347 233 M C -1.554 174.757 176.300 0.018 0.000 1.173 233 M CA -1.756 53.504 55.300 -0.067 0.000 1.147 233 M CB 0.117 32.645 32.600 -0.121 0.000 1.547 233 M HN -0.040 nan 8.290 nan 0.000 0.455 234 P HA -0.227 nan 4.420 nan 0.000 0.219 234 P C 0.227 177.545 177.300 0.030 0.000 1.161 234 P CA 1.607 64.719 63.100 0.020 0.000 0.909 234 P CB 0.119 31.829 31.700 0.017 0.000 0.793 235 D N -3.632 116.805 120.400 0.061 0.000 2.363 235 D HA 0.030 4.674 4.640 0.007 0.000 0.214 235 D C 0.215 176.568 176.300 0.088 0.000 1.093 235 D CA -0.179 53.861 54.000 0.067 0.000 0.837 235 D CB -0.573 40.281 40.800 0.091 0.000 0.948 235 D HN 0.245 nan 8.370 nan 0.000 0.507 236 Y N 2.279 122.564 120.300 -0.025 0.000 2.442 236 Y HA 0.161 4.715 4.550 0.007 0.000 0.330 236 Y C -0.077 175.582 175.900 -0.402 0.000 1.129 236 Y CA -0.112 57.934 58.100 -0.090 0.000 1.365 236 Y CB 0.516 38.925 38.460 -0.084 0.000 1.233 236 Y HN -0.383 nan 8.280 nan 0.000 0.529 237 K N 8.047 127.327 120.400 -1.867 0.000 2.413 237 K HA 0.269 4.593 4.320 0.007 0.000 0.257 237 K C -2.328 173.436 176.600 -1.394 0.000 0.946 237 K CA -2.041 53.421 56.287 -1.376 0.000 0.823 237 K CB 1.640 33.449 32.500 -1.153 0.000 1.109 237 K HN 0.418 nan 8.250 nan 0.000 0.427 238 P HA -0.166 nan 4.420 nan 0.000 0.221 238 P C 0.892 178.043 177.300 -0.248 0.000 1.145 238 P CA 1.208 64.138 63.100 -0.282 0.000 0.795 238 P CB 0.293 31.936 31.700 -0.095 0.000 0.775 239 S N -2.661 112.863 115.700 -0.294 0.000 2.603 239 S HA 0.021 4.496 4.470 0.007 0.000 0.220 239 S C 0.541 175.122 174.600 -0.031 0.000 0.967 239 S CA -0.255 57.858 58.200 -0.145 0.000 0.920 239 S CB -1.110 62.025 63.200 -0.108 0.000 0.773 239 S HN -0.141 nan 8.310 nan 0.000 0.529 240 F N 3.652 123.531 119.950 -0.119 0.000 2.607 240 F HA 0.335 4.866 4.527 0.007 0.000 0.374 240 F C -1.924 173.764 175.800 -0.188 0.000 1.104 240 F CA -2.545 55.445 58.000 -0.017 0.000 1.296 240 F CB -0.661 38.379 39.000 0.067 0.000 1.085 240 F HN 0.072 nan 8.300 nan 0.000 0.584 241 P HA 0.058 nan 4.420 nan 0.000 0.269 241 P C -0.979 175.963 177.300 -0.597 0.000 1.215 241 P CA -0.143 62.569 63.100 -0.646 0.000 0.780 241 P CB 0.453 31.337 31.700 -1.361 0.000 0.898 242 K N 2.027 122.110 120.400 -0.528 0.000 2.347 242 K HA 0.239 4.563 4.320 0.007 0.000 0.262 242 K C -0.653 175.779 176.600 -0.280 0.000 1.052 242 K CA -0.291 55.822 56.287 -0.291 0.000 0.946 242 K CB 0.666 33.068 32.500 -0.163 0.000 1.220 242 K HN 0.479 nan 8.250 nan 0.000 0.450 243 W N 1.304 122.569 121.300 -0.058 0.000 2.449 243 W HA 0.436 5.100 4.660 0.008 0.000 0.331 243 W C 0.285 176.800 176.519 -0.007 0.000 1.119 243 W CA -1.008 56.321 57.345 -0.027 0.000 1.240 243 W CB 1.442 30.900 29.460 -0.004 0.000 1.251 243 W HN 0.452 nan 8.180 nan 0.000 0.576 244 A N 3.228 126.192 122.820 0.240 0.000 2.304 244 A HA 0.483 4.807 4.320 0.007 0.000 0.301 244 A C 0.217 177.887 177.584 0.143 0.000 1.132 244 A CA -0.650 51.476 52.037 0.148 0.000 0.819 244 A CB 0.587 19.646 19.000 0.099 0.000 1.094 244 A HN 0.701 nan 8.150 nan 0.000 0.492 245 R N 0.963 121.537 120.500 0.123 0.000 2.694 245 R HA 0.199 4.543 4.340 0.007 0.000 0.268 245 R C -0.483 175.847 176.300 0.050 0.000 1.061 245 R CA 0.316 56.478 56.100 0.103 0.000 1.133 245 R CB 0.295 30.672 30.300 0.129 0.000 1.020 245 R HN 0.836 nan 8.270 nan 0.000 0.475 246 Q N 1.584 121.378 119.800 -0.009 0.000 2.345 246 Q HA 0.220 4.564 4.340 0.007 0.000 0.268 246 Q C -1.094 174.850 176.000 -0.093 0.000 1.054 246 Q CA -0.987 54.785 55.803 -0.053 0.000 0.835 246 Q CB 2.066 30.748 28.738 -0.093 0.000 1.339 246 Q HN 0.587 nan 8.270 nan 0.000 0.447 247 D N 1.110 121.481 120.400 -0.048 0.000 2.414 247 D HA -0.016 4.629 4.640 0.007 0.000 0.242 247 D C 0.330 176.585 176.300 -0.075 0.000 1.129 247 D CA 0.424 54.421 54.000 -0.004 0.000 0.885 247 D CB 0.651 41.464 40.800 0.021 0.000 1.198 247 D HN 0.492 nan 8.370 nan 0.000 0.437 248 F N 0.811 120.726 119.950 -0.060 0.000 2.546 248 F HA -0.168 4.364 4.527 0.007 0.000 0.298 248 F C 2.652 178.386 175.800 -0.110 0.000 1.120 248 F CA 0.595 58.532 58.000 -0.104 0.000 1.456 248 F CB -0.035 38.885 39.000 -0.132 0.000 1.088 248 F HN 0.297 nan 8.300 nan 0.000 0.572 249 S N -0.328 115.407 115.700 0.059 0.000 2.423 249 S HA -0.230 4.244 4.470 0.007 0.000 0.231 249 S C 1.959 176.537 174.600 -0.036 0.000 1.014 249 S CA 1.095 59.300 58.200 0.008 0.000 0.965 249 S CB -0.391 62.814 63.200 0.008 0.000 0.785 249 S HN 0.480 nan 8.310 nan 0.000 0.495 250 K N 0.572 120.934 120.400 -0.064 0.000 2.323 250 K HA 0.193 4.517 4.320 0.007 0.000 0.197 250 K C 1.573 178.089 176.600 -0.140 0.000 1.043 250 K CA 0.511 56.743 56.287 -0.092 0.000 0.997 250 K CB 0.095 32.542 32.500 -0.089 0.000 0.807 250 K HN 0.318 nan 8.250 nan 0.000 0.497 251 V N 0.805 120.604 119.914 -0.192 0.000 2.446 251 V HA -0.083 4.041 4.120 0.007 0.000 0.244 251 V C 1.198 177.168 176.094 -0.208 0.000 1.039 251 V CA 1.215 63.360 62.300 -0.259 0.000 1.045 251 V CB 0.857 32.404 31.823 -0.460 0.000 0.681 251 V HN 0.304 nan 8.190 nan 0.000 0.459 252 V N -4.003 115.823 119.914 -0.147 0.000 2.575 252 V HA 0.444 4.569 4.120 0.007 0.000 0.281 252 V C -1.672 174.350 176.094 -0.120 0.000 1.087 252 V CA -1.434 60.769 62.300 -0.163 0.000 1.193 252 V CB 0.344 32.028 31.823 -0.233 0.000 1.426 252 V HN 0.199 nan 8.190 nan 0.000 0.623 253 P HA -0.203 nan 4.420 nan 0.000 0.224 253 P C -1.245 176.022 177.300 -0.054 0.000 1.130 253 P CA 3.083 66.144 63.100 -0.066 0.000 0.976 253 P CB -1.149 30.513 31.700 -0.063 0.000 0.781 254 P HA -0.065 nan 4.420 nan 0.000 0.219 254 P C 0.413 177.698 177.300 -0.024 0.000 1.146 254 P CA 0.509 63.589 63.100 -0.034 0.000 0.808 254 P CB -0.285 31.395 31.700 -0.032 0.000 0.779 255 L N 1.543 122.732 121.223 -0.057 0.000 2.513 255 L HA 0.046 4.390 4.340 0.007 0.000 0.272 255 L C 0.453 177.307 176.870 -0.026 0.000 1.187 255 L CA -0.354 54.452 54.840 -0.056 0.000 0.895 255 L CB -0.551 41.392 42.059 -0.193 0.000 1.147 255 L HN -0.005 nan 8.230 nan 0.000 0.483 256 D N 1.993 122.418 120.400 0.041 0.000 2.369 256 D HA -0.020 4.624 4.640 0.007 0.000 0.241 256 D C 0.848 177.156 176.300 0.013 0.000 1.271 256 D CA -0.200 53.828 54.000 0.047 0.000 0.942 256 D CB 0.448 41.309 40.800 0.102 0.000 1.129 256 D HN 0.581 nan 8.370 nan 0.000 0.476 257 E N -0.459 119.754 120.200 0.021 0.000 2.118 257 E HA -0.212 4.143 4.350 0.007 0.000 0.195 257 E C 1.130 177.738 176.600 0.012 0.000 0.992 257 E CA 1.444 57.846 56.400 0.004 0.000 0.804 257 E CB -0.287 29.423 29.700 0.017 0.000 0.741 257 E HN 0.472 nan 8.360 nan 0.000 0.458 258 D N -0.925 119.531 120.400 0.093 0.000 2.117 258 D HA -0.094 4.550 4.640 0.007 0.000 0.198 258 D C 1.820 178.078 176.300 -0.069 0.000 0.982 258 D CA 1.454 55.571 54.000 0.195 0.000 0.828 258 D CB -0.564 40.457 40.800 0.367 0.000 0.967 258 D HN 0.373 nan 8.370 nan 0.000 0.464 259 G N 0.926 109.542 108.800 -0.306 0.000 2.421 259 G HA2 -0.264 3.700 3.960 0.007 0.000 0.216 259 G HA3 -0.264 3.700 3.960 0.007 0.000 0.216 259 G C 1.723 176.274 174.900 -0.582 0.000 1.171 259 G CA 0.348 44.860 45.100 -0.981 0.000 0.775 259 G HN 0.218 nan 8.290 nan 0.000 0.543 260 R N 0.264 120.538 120.500 -0.377 0.000 2.105 260 R HA -0.057 4.287 4.340 0.007 0.000 0.239 260 R C 2.886 178.914 176.300 -0.453 0.000 1.135 260 R CA 1.354 57.227 56.100 -0.378 0.000 0.967 260 R CB -0.460 29.723 30.300 -0.195 0.000 0.861 260 R HN 0.416 nan 8.270 nan 0.000 0.442 261 S N 1.002 116.529 115.700 -0.288 0.000 2.368 261 S HA -0.122 4.352 4.470 0.007 0.000 0.225 261 S C 1.901 176.323 174.600 -0.298 0.000 1.030 261 S CA 1.043 59.125 58.200 -0.197 0.000 0.999 261 S CB -0.121 63.110 63.200 0.053 0.000 0.844 261 S HN 0.248 nan 8.310 nan 0.000 0.459 262 L N 1.395 122.305 121.223 -0.520 0.000 2.027 262 L HA 0.113 4.458 4.340 0.007 0.000 0.206 262 L C 2.170 178.787 176.870 -0.421 0.000 1.074 262 L CA 1.754 56.187 54.840 -0.678 0.000 0.745 262 L CB -0.958 40.511 42.059 -0.984 0.000 0.898 262 L HN 0.448 nan 8.230 nan 0.000 0.433 263 L N -0.281 120.692 121.223 -0.418 0.000 2.042 263 L HA -0.203 4.141 4.340 0.007 0.000 0.210 263 L C 2.754 179.266 176.870 -0.597 0.000 1.076 263 L CA 2.261 56.861 54.840 -0.400 0.000 0.749 263 L CB -1.014 40.724 42.059 -0.535 0.000 0.893 263 L HN 0.622 nan 8.230 nan 0.000 0.432 264 S N -1.365 113.771 115.700 -0.939 0.000 2.383 264 S HA -0.268 4.206 4.470 0.007 0.000 0.229 264 S C 1.835 175.986 174.600 -0.747 0.000 1.030 264 S CA 1.380 58.969 58.200 -1.019 0.000 1.002 264 S CB -0.740 61.869 63.200 -0.985 0.000 0.829 264 S HN 0.723 nan 8.310 nan 0.000 0.467 265 Q N 0.108 119.541 119.800 -0.612 0.000 2.311 265 Q HA 0.219 4.563 4.340 0.007 0.000 0.203 265 Q C 2.002 177.815 176.000 -0.312 0.000 0.954 265 Q CA 0.924 56.375 55.803 -0.587 0.000 0.885 265 Q CB -0.278 28.335 28.738 -0.210 0.000 0.963 265 Q HN 0.634 nan 8.270 nan 0.000 0.471 266 M N -0.174 119.278 119.600 -0.247 0.000 2.514 266 M HA 0.033 4.518 4.480 0.007 0.000 0.258 266 M C 0.935 177.166 176.300 -0.115 0.000 1.119 266 M CA 0.771 56.007 55.300 -0.107 0.000 1.111 266 M CB 0.532 33.083 32.600 -0.082 0.000 1.390 266 M HN 0.108 nan 8.290 nan 0.000 0.475 267 L N -0.988 120.103 121.223 -0.221 0.000 3.017 267 L HA 0.229 4.574 4.340 0.007 0.000 0.255 267 L C -0.097 176.823 176.870 0.082 0.000 1.247 267 L CA -0.305 54.396 54.840 -0.232 0.000 1.038 267 L CB -0.566 41.294 42.059 -0.332 0.000 1.380 267 L HN 0.215 nan 8.230 nan 0.000 0.548 268 H N -1.412 117.703 119.070 0.075 0.000 2.764 268 H HA -0.003 4.558 4.556 0.007 0.000 0.341 268 H C 0.529 175.860 175.328 0.005 0.000 1.072 268 H CA -0.033 56.037 56.048 0.037 0.000 1.444 268 H CB 1.188 30.962 29.762 0.020 0.000 1.458 268 H HN 0.081 nan 8.280 nan 0.000 0.572 269 Y N 0.659 121.004 120.300 0.076 0.000 2.114 269 Y HA -0.209 4.345 4.550 0.007 0.000 0.284 269 Y C 1.467 176.726 175.900 -1.068 0.000 1.143 269 Y CA 0.759 58.623 58.100 -0.392 0.000 1.135 269 Y CB 0.221 38.566 38.460 -0.192 0.000 0.980 269 Y HN 0.639 nan 8.280 nan 0.000 0.499 270 D N 0.498 120.524 120.400 -0.624 0.000 2.363 270 D HA 0.001 4.645 4.640 0.007 0.000 0.263 270 D C -1.977 174.128 176.300 -0.324 0.000 1.258 270 D CA -1.672 51.911 54.000 -0.696 0.000 0.907 270 D CB 1.147 41.797 40.800 -0.250 0.000 1.107 270 D HN 0.060 nan 8.370 nan 0.000 0.495 271 P HA -0.123 nan 4.420 nan 0.000 0.219 271 P C 0.919 178.227 177.300 0.015 0.000 1.146 271 P CA 0.890 63.959 63.100 -0.053 0.000 0.808 271 P CB 0.234 31.956 31.700 0.036 0.000 0.779 272 N N -1.032 117.679 118.700 0.019 0.000 2.457 272 N HA -0.097 4.648 4.740 0.007 0.000 0.180 272 N C 1.563 177.091 175.510 0.030 0.000 1.050 272 N CA 1.279 54.354 53.050 0.041 0.000 0.906 272 N CB -0.419 38.102 38.487 0.057 0.000 0.968 272 N HN -0.011 nan 8.380 nan 0.000 0.445 273 K N 0.193 120.595 120.400 0.003 0.000 2.354 273 K HA 0.204 4.528 4.320 0.007 0.000 0.194 273 K C 0.987 177.657 176.600 0.117 0.000 1.045 273 K CA -0.085 56.202 56.287 -0.001 0.000 1.026 273 K CB -0.307 32.109 32.500 -0.140 0.000 0.866 273 K HN 0.188 nan 8.250 nan 0.000 0.530 274 R N 0.617 121.198 120.500 0.134 0.000 2.570 274 R HA 0.207 4.551 4.340 0.007 0.000 0.277 274 R C -0.030 176.364 176.300 0.156 0.000 1.039 274 R CA -0.149 56.068 56.100 0.196 0.000 1.065 274 R CB -0.012 30.381 30.300 0.156 0.000 0.964 274 R HN 0.502 nan 8.270 nan 0.000 0.428 275 I N 3.400 124.057 120.570 0.145 0.000 2.752 275 I HA -0.074 4.101 4.170 0.007 0.000 0.287 275 I C 0.366 176.555 176.117 0.119 0.000 1.188 275 I CA 0.440 61.814 61.300 0.123 0.000 1.427 275 I CB 0.756 38.818 38.000 0.103 0.000 1.365 275 I HN 0.822 nan 8.210 nan 0.000 0.585 276 S N 5.798 121.569 115.700 0.118 0.000 2.645 276 S HA 0.422 4.896 4.470 0.007 0.000 0.266 276 S C 1.017 175.696 174.600 0.132 0.000 1.258 276 S CA -0.185 58.093 58.200 0.129 0.000 0.990 276 S CB 1.609 64.877 63.200 0.114 0.000 0.967 276 S HN 0.808 nan 8.310 nan 0.000 0.556 277 A N 1.714 124.627 122.820 0.154 0.000 1.873 277 A HA 0.087 4.412 4.320 0.007 0.000 0.215 277 A C 2.434 180.046 177.584 0.047 0.000 1.186 277 A CA 2.084 54.172 52.037 0.085 0.000 0.616 277 A CB -1.878 17.145 19.000 0.038 0.000 0.823 277 A HN 1.223 nan 8.150 nan 0.000 0.442 278 K N -0.434 120.003 120.400 0.060 0.000 2.032 278 K HA 0.074 4.398 4.320 0.007 0.000 0.209 278 K C 2.382 179.026 176.600 0.073 0.000 1.048 278 K CA 2.164 58.478 56.287 0.045 0.000 0.927 278 K CB -1.490 31.045 32.500 0.057 0.000 0.712 278 K HN 0.974 nan 8.250 nan 0.000 0.441 279 A N 0.834 123.712 122.820 0.096 0.000 1.969 279 A HA 0.301 4.626 4.320 0.007 0.000 0.218 279 A C 2.765 180.450 177.584 0.168 0.000 1.169 279 A CA 1.887 53.996 52.037 0.120 0.000 0.635 279 A CB -0.728 18.341 19.000 0.114 0.000 0.810 279 A HN 0.926 nan 8.150 nan 0.000 0.445 280 A N -0.128 122.792 122.820 0.167 0.000 1.933 280 A HA -0.022 4.302 4.320 0.007 0.000 0.218 280 A C 2.026 179.819 177.584 0.349 0.000 1.175 280 A CA 1.367 53.549 52.037 0.242 0.000 0.628 280 A CB -0.578 18.529 19.000 0.179 0.000 0.814 280 A HN 0.478 nan 8.150 nan 0.000 0.444 281 L N -1.098 120.224 121.223 0.164 0.000 2.353 281 L HA -0.124 4.221 4.340 0.007 0.000 0.220 281 L C 2.539 179.591 176.870 0.303 0.000 1.133 281 L CA 0.764 55.659 54.840 0.092 0.000 0.798 281 L CB -0.262 41.723 42.059 -0.123 0.000 0.922 281 L HN 0.439 nan 8.230 nan 0.000 0.445 282 A N -2.449 120.540 122.820 0.283 0.000 2.308 282 A HA -0.004 4.321 4.320 0.007 0.000 0.217 282 A C 0.900 178.654 177.584 0.284 0.000 1.216 282 A CA -0.213 51.974 52.037 0.250 0.000 0.864 282 A CB -0.411 18.683 19.000 0.156 0.000 0.902 282 A HN 0.282 nan 8.150 nan 0.000 0.499 283 H N 0.799 120.043 119.070 0.290 0.000 2.790 283 H HA 0.094 4.654 4.556 0.008 0.000 0.358 283 H C -1.782 173.662 175.328 0.194 0.000 1.103 283 H CA -1.026 55.148 56.048 0.210 0.000 1.426 283 H CB 1.144 31.018 29.762 0.187 0.000 1.424 283 H HN -0.006 nan 8.280 nan 0.000 0.599 284 P HA -0.161 nan 4.420 nan 0.000 0.219 284 P C 1.456 178.866 177.300 0.184 0.000 1.146 284 P CA 1.037 64.171 63.100 0.056 0.000 0.808 284 P CB -0.232 31.419 31.700 -0.081 0.000 0.779 285 F N -0.909 119.155 119.950 0.191 0.000 2.236 285 F HA -0.186 4.345 4.527 0.007 0.000 0.302 285 F C 1.096 176.714 175.800 -0.304 0.000 1.073 285 F CA 1.157 59.070 58.000 -0.145 0.000 1.336 285 F CB -0.203 38.531 39.000 -0.443 0.000 1.040 285 F HN -0.178 nan 8.300 nan 0.000 0.507 286 F N 0.006 120.013 119.950 0.095 0.000 2.645 286 F HA 0.101 4.632 4.527 0.007 0.000 0.300 286 F C 2.036 177.749 175.800 -0.144 0.000 1.115 286 F CA -0.191 57.741 58.000 -0.112 0.000 1.355 286 F CB -0.863 38.176 39.000 0.064 0.000 1.026 286 F HN 0.030 nan 8.300 nan 0.000 0.536 287 Q N 1.511 121.325 119.800 0.023 0.000 2.096 287 Q HA -0.203 4.141 4.340 0.007 0.000 0.204 287 Q C 0.558 176.521 176.000 -0.062 0.000 0.982 287 Q CA 1.994 57.795 55.803 -0.004 0.000 0.850 287 Q CB -0.199 28.533 28.738 -0.009 0.000 0.901 287 Q HN 0.502 nan 8.270 nan 0.000 0.422 288 D N -0.539 119.792 120.400 -0.115 0.000 2.894 288 D HA 0.089 4.733 4.640 0.007 0.000 0.273 288 D C -0.096 176.097 176.300 -0.178 0.000 1.328 288 D CA -0.418 53.504 54.000 -0.131 0.000 0.845 288 D CB -0.227 40.502 40.800 -0.118 0.000 1.072 288 D HN -0.066 nan 8.370 nan 0.000 0.484 289 V N 1.207 120.991 119.914 -0.216 0.000 2.637 289 V HA 0.494 4.619 4.120 0.007 0.000 0.296 289 V C 0.320 176.258 176.094 -0.260 0.000 1.046 289 V CA 0.573 62.705 62.300 -0.280 0.000 1.066 289 V CB 0.929 32.451 31.823 -0.502 0.000 0.968 289 V HN 0.641 nan 8.190 nan 0.000 0.483 290 T N 3.164 117.598 114.554 -0.200 0.000 2.742 290 T HA 0.507 4.861 4.350 0.007 0.000 0.282 290 T C -0.574 174.058 174.700 -0.115 0.000 1.025 290 T CA -0.867 61.147 62.100 -0.144 0.000 1.020 290 T CB 1.623 70.427 68.868 -0.107 0.000 1.317 290 T HN 0.637 nan 8.240 nan 0.000 0.538 291 K N 1.792 122.145 120.400 -0.078 0.000 2.624 291 K HA 0.453 4.777 4.320 0.007 0.000 0.200 291 K C -2.693 173.876 176.600 -0.052 0.000 1.036 291 K CA -1.568 54.688 56.287 -0.052 0.000 1.029 291 K CB 0.381 32.868 32.500 -0.020 0.000 1.317 291 K HN 0.401 nan 8.250 nan 0.000 0.555 292 P HA 0.070 nan 4.420 nan 0.000 0.274 292 P C -0.937 176.332 177.300 -0.051 0.000 1.256 292 P CA -0.760 62.302 63.100 -0.062 0.000 0.795 292 P CB 0.793 32.446 31.700 -0.077 0.000 1.038 293 V N -1.983 117.918 119.914 -0.021 0.000 2.459 293 V HA 0.664 4.789 4.120 0.007 0.000 0.295 293 V C -2.201 173.910 176.094 0.029 0.000 1.029 293 V CA -2.010 60.290 62.300 -0.000 0.000 0.874 293 V CB 0.945 32.776 31.823 0.013 0.000 0.985 293 V HN 0.490 nan 8.190 nan 0.000 0.438 294 P HA 0.315 nan 4.420 nan 0.000 0.276 294 P C -1.290 176.112 177.300 0.171 0.000 1.261 294 P CA -0.202 62.967 63.100 0.116 0.000 0.800 294 P CB 0.762 32.422 31.700 -0.065 0.000 1.066 295 H N 0.292 119.463 119.070 0.168 0.000 2.685 295 H HA 0.441 5.002 4.556 0.007 0.000 0.286 295 H C -0.689 174.735 175.328 0.161 0.000 1.102 295 H CA -0.299 55.825 56.048 0.127 0.000 1.254 295 H CB -0.688 29.146 29.762 0.120 0.000 1.397 295 H HN 0.174 nan 8.280 nan 0.000 0.473 296 L N 4.476 125.614 121.223 -0.143 0.000 2.307 296 L HA 0.556 4.900 4.340 0.007 0.000 0.284 296 L C 0.671 177.412 176.870 -0.214 0.000 1.023 296 L CA -0.842 53.923 54.840 -0.124 0.000 0.810 296 L CB 1.376 43.362 42.059 -0.122 0.000 1.231 296 L HN 0.675 nan 8.230 nan 0.000 0.423 297 R N 5.072 125.498 120.500 -0.124 0.000 3.256 297 R HA 0.528 4.873 4.340 0.007 0.000 0.263 297 R C -0.339 175.938 176.300 -0.038 0.000 1.388 297 R CA -0.336 55.701 56.100 -0.105 0.000 1.580 297 R CB -0.625 29.640 30.300 -0.060 0.000 1.255 297 R HN 0.583 nan 8.270 nan 0.000 0.640 298 L N 0.000 121.193 121.223 -0.050 0.000 2.949 298 L HA 0.000 4.344 4.340 0.007 0.000 0.249 298 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 298 L CB 0.000 42.023 42.059 -0.061 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502