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 1ag1_1_O DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 K N 2.228 122.634 120.400 0.010 0.000 2.395 3 K HA 0.669 4.988 4.320 -0.002 0.000 0.247 3 K C -2.428 174.200 176.600 0.047 0.000 0.973 3 K CA -2.056 54.243 56.287 0.020 0.000 0.828 3 K CB 1.211 33.721 32.500 0.016 0.000 1.272 3 K HN 0.321 nan 8.250 nan 0.000 0.439 4 P HA -0.028 nan 4.420 nan 0.000 0.275 4 P C -0.944 176.406 177.300 0.083 0.000 1.270 4 P CA -0.486 62.653 63.100 0.065 0.000 0.791 4 P CB 0.395 32.136 31.700 0.069 0.000 1.089 5 Q N 0.989 120.836 119.800 0.078 0.000 2.330 5 Q HA 0.100 4.438 4.340 -0.002 0.000 0.279 5 Q C -2.102 173.945 176.000 0.079 0.000 1.024 5 Q CA -1.149 54.698 55.803 0.074 0.000 0.900 5 Q CB 0.172 28.947 28.738 0.061 0.000 1.221 5 Q HN 0.228 nan 8.270 nan 0.000 0.396 6 P HA 0.402 nan 4.420 nan 0.000 0.281 6 P C -0.965 176.318 177.300 -0.029 0.000 1.281 6 P CA -0.387 62.736 63.100 0.038 0.000 0.811 6 P CB 0.927 32.618 31.700 -0.016 0.000 1.154 7 I N -0.238 120.304 120.570 -0.047 0.000 2.569 7 I HA 0.494 4.662 4.170 -0.002 0.000 0.290 7 I C -0.591 175.474 176.117 -0.086 0.000 1.088 7 I CA -0.697 60.556 61.300 -0.078 0.000 1.047 7 I CB 2.119 40.119 38.000 -0.000 0.000 1.237 7 I HN 0.259 nan 8.210 nan 0.000 0.421 8 A N 5.213 127.954 122.820 -0.132 0.000 2.399 8 A HA 0.861 5.180 4.320 -0.002 0.000 0.327 8 A C -0.307 177.305 177.584 0.046 0.000 1.367 8 A CA -0.469 51.528 52.037 -0.068 0.000 0.842 8 A CB 0.544 19.373 19.000 -0.284 0.000 1.142 8 A HN 0.720 nan 8.150 nan 0.000 0.495 9 A N 2.176 125.085 122.820 0.148 0.000 2.258 9 A HA 0.706 5.025 4.320 -0.002 0.000 0.316 9 A C 0.409 178.093 177.584 0.167 0.000 1.279 9 A CA 0.061 52.161 52.037 0.105 0.000 0.876 9 A CB 0.448 19.474 19.000 0.043 0.000 1.170 9 A HN 1.814 nan 8.150 nan 0.000 0.520 10 A N 3.381 126.168 122.820 -0.055 0.000 2.279 10 A HA 0.498 4.817 4.320 -0.002 0.000 0.306 10 A C 0.081 177.475 177.584 -0.316 0.000 1.300 10 A CA -0.518 51.299 52.037 -0.367 0.000 0.925 10 A CB -0.199 18.220 19.000 -0.968 0.000 1.152 10 A HN 0.732 nan 8.150 nan 0.000 0.544 11 N N 3.132 121.760 118.700 -0.121 0.000 2.527 11 N HA 0.137 4.875 4.740 -0.002 0.000 0.236 11 N C 0.083 175.619 175.510 0.045 0.000 0.999 11 N CA -0.666 52.340 53.050 -0.074 0.000 0.935 11 N CB 0.223 38.705 38.487 -0.009 0.000 1.132 11 N HN 0.685 nan 8.380 nan 0.000 0.511 12 W N 3.648 124.902 121.300 -0.076 0.000 2.937 12 W HA 0.106 4.765 4.660 -0.002 0.000 0.245 12 W C 0.991 177.473 176.519 -0.063 0.000 1.306 12 W CA -0.212 57.091 57.345 -0.069 0.000 1.470 12 W CB -0.464 28.961 29.460 -0.059 0.000 1.132 12 W HN 0.497 nan 8.180 nan 0.000 0.675 13 K N -1.031 119.437 120.400 0.114 0.000 2.004 13 K HA -0.351 3.967 4.320 -0.002 0.000 0.330 13 K C 0.353 176.980 176.600 0.045 0.000 1.691 13 K CA 1.242 57.538 56.287 0.015 0.000 0.727 13 K CB -1.710 30.790 32.500 -0.001 0.000 0.956 13 K HN 0.036 nan 8.250 nan 0.000 0.826 14 C N 3.744 123.061 119.300 0.029 0.000 3.057 14 C HA 0.218 4.676 4.460 -0.002 0.000 0.563 14 C C -0.405 174.609 174.990 0.041 0.000 1.129 14 C CA -0.278 58.760 59.018 0.033 0.000 1.284 14 C CB -2.397 25.361 27.740 0.029 0.000 1.532 14 C HN 0.351 nan 8.230 nan 0.000 0.631 15 N N 0.572 119.305 118.700 0.056 0.000 2.647 15 N HA 0.740 5.478 4.740 -0.002 0.000 0.266 15 N C -0.543 174.958 175.510 -0.015 0.000 1.373 15 N CA 0.323 53.377 53.050 0.007 0.000 0.807 15 N CB 2.018 40.471 38.487 -0.057 0.000 1.513 15 N HN 0.634 nan 8.380 nan 0.000 0.505 16 G N -0.043 108.696 108.800 -0.102 0.000 2.528 16 G HA2 0.184 4.143 3.960 -0.002 0.000 0.681 16 G HA3 0.184 4.143 3.960 -0.002 0.000 0.681 16 G C -1.170 173.617 174.900 -0.187 0.000 1.340 16 G CA -0.389 44.554 45.100 -0.261 0.000 0.855 16 G HN 0.840 nan 8.290 nan 0.000 0.649 17 S N 0.306 115.821 115.700 -0.309 0.000 2.570 17 S HA 0.622 5.091 4.470 -0.002 0.000 0.286 17 S C 0.972 175.399 174.600 -0.289 0.000 1.099 17 S CA 0.009 58.097 58.200 -0.187 0.000 0.913 17 S CB 2.212 65.340 63.200 -0.121 0.000 1.085 17 S HN 0.842 nan 8.310 nan 0.000 0.480 18 Q N 0.440 120.137 119.800 -0.172 0.000 2.152 18 Q HA -0.207 4.131 4.340 -0.002 0.000 0.206 18 Q C 1.852 177.756 176.000 -0.160 0.000 0.985 18 Q CA 1.774 57.486 55.803 -0.152 0.000 0.863 18 Q CB -0.191 28.527 28.738 -0.034 0.000 0.904 18 Q HN 0.676 nan 8.270 nan 0.000 0.422 19 Q N 0.191 119.909 119.800 -0.136 0.000 1.990 19 Q HA -0.144 4.195 4.340 -0.002 0.000 0.200 19 Q C 2.356 178.251 176.000 -0.174 0.000 0.980 19 Q CA 2.047 57.773 55.803 -0.128 0.000 0.832 19 Q CB -0.274 28.407 28.738 -0.094 0.000 0.897 19 Q HN 0.466 nan 8.270 nan 0.000 0.427 20 S N 0.405 115.980 115.700 -0.207 0.000 2.368 20 S HA -0.122 4.347 4.470 -0.002 0.000 0.225 20 S C 2.246 176.638 174.600 -0.347 0.000 1.030 20 S CA 1.203 59.252 58.200 -0.251 0.000 0.999 20 S CB -0.785 62.256 63.200 -0.265 0.000 0.844 20 S HN 0.366 nan 8.310 nan 0.000 0.459 21 L N 1.340 122.302 121.223 -0.434 0.000 2.012 21 L HA -0.091 4.248 4.340 -0.002 0.000 0.210 21 L C 2.978 179.639 176.870 -0.349 0.000 1.073 21 L CA 1.523 56.033 54.840 -0.550 0.000 0.748 21 L CB -0.994 40.649 42.059 -0.693 0.000 0.891 21 L HN 0.341 nan 8.230 nan 0.000 0.431 22 S N -0.581 114.976 115.700 -0.239 0.000 2.419 22 S HA -0.185 4.284 4.470 -0.002 0.000 0.233 22 S C 1.821 176.320 174.600 -0.170 0.000 1.016 22 S CA 1.233 59.339 58.200 -0.158 0.000 0.974 22 S CB -0.155 62.976 63.200 -0.114 0.000 0.786 22 S HN 0.453 nan 8.310 nan 0.000 0.492 23 E N 0.571 120.649 120.200 -0.203 0.000 2.112 23 E HA 0.064 4.413 4.350 -0.002 0.000 0.190 23 E C 1.988 178.434 176.600 -0.257 0.000 0.979 23 E CA 0.445 56.733 56.400 -0.187 0.000 0.814 23 E CB -0.088 29.515 29.700 -0.162 0.000 0.762 23 E HN 0.361 nan 8.360 nan 0.000 0.460 24 L N 0.933 121.930 121.223 -0.376 0.000 2.056 24 L HA -0.175 4.163 4.340 -0.002 0.000 0.207 24 L C 2.212 178.592 176.870 -0.818 0.000 1.078 24 L CA 0.552 55.023 54.840 -0.615 0.000 0.749 24 L CB -0.185 41.460 42.059 -0.689 0.000 0.901 24 L HN 0.236 nan 8.230 nan 0.000 0.433 25 I N 0.101 120.382 120.570 -0.481 0.000 2.127 25 I HA -0.332 3.837 4.170 -0.002 0.000 0.241 25 I C 2.249 178.247 176.117 -0.198 0.000 1.075 25 I CA 1.543 62.670 61.300 -0.289 0.000 1.334 25 I CB -1.309 36.624 38.000 -0.113 0.000 1.040 25 I HN 0.310 nan 8.210 nan 0.000 0.405 26 D N 0.877 121.180 120.400 -0.162 0.000 2.103 26 D HA -0.210 4.428 4.640 -0.002 0.000 0.190 26 D C 2.358 178.637 176.300 -0.034 0.000 0.997 26 D CA 0.942 54.895 54.000 -0.079 0.000 0.833 26 D CB -0.592 40.168 40.800 -0.067 0.000 0.961 26 D HN 0.228 nan 8.370 nan 0.000 0.447 27 L N 0.278 121.460 121.223 -0.068 0.000 1.978 27 L HA -0.244 4.095 4.340 -0.002 0.000 0.218 27 L C 2.441 179.429 176.870 0.197 0.000 1.075 27 L CA 1.711 56.572 54.840 0.036 0.000 0.767 27 L CB -0.430 41.618 42.059 -0.019 0.000 0.890 27 L HN -0.053 nan 8.230 nan 0.000 0.434 28 F N 0.656 120.594 119.950 -0.021 0.000 2.154 28 F HA -0.248 4.278 4.527 -0.001 0.000 0.301 28 F C 2.532 178.287 175.800 -0.075 0.000 1.087 28 F CA 1.151 59.090 58.000 -0.103 0.000 1.274 28 F CB -1.555 37.204 39.000 -0.401 0.000 1.009 28 F HN 0.313 nan 8.300 nan 0.000 0.485 29 N N -0.433 118.365 118.700 0.163 0.000 2.331 29 N HA -0.096 4.643 4.740 -0.002 0.000 0.180 29 N C 1.768 177.413 175.510 0.226 0.000 1.019 29 N CA 0.928 54.097 53.050 0.197 0.000 0.881 29 N CB -0.391 38.142 38.487 0.075 0.000 0.972 29 N HN 0.092 nan 8.380 nan 0.000 0.435 30 S N -0.232 115.573 115.700 0.175 0.000 2.603 30 S HA 0.063 4.531 4.470 -0.002 0.000 0.220 30 S C 0.368 175.078 174.600 0.184 0.000 0.967 30 S CA 0.217 58.501 58.200 0.139 0.000 0.920 30 S CB 0.122 63.388 63.200 0.110 0.000 0.773 30 S HN 0.249 nan 8.310 nan 0.000 0.529 31 T N 1.906 116.626 114.554 0.277 0.000 2.817 31 T HA 0.220 4.569 4.350 -0.002 0.000 0.293 31 T C 0.003 174.915 174.700 0.354 0.000 0.964 31 T CA -0.121 62.135 62.100 0.260 0.000 1.085 31 T CB 1.423 70.412 68.868 0.201 0.000 0.921 31 T HN -0.039 nan 8.240 nan 0.000 0.502 32 S N 2.845 118.673 115.700 0.213 0.000 2.411 32 S HA 0.469 4.938 4.470 -0.002 0.000 0.294 32 S C -0.323 174.368 174.600 0.152 0.000 1.115 32 S CA -0.712 57.594 58.200 0.177 0.000 1.071 32 S CB -0.550 62.713 63.200 0.105 0.000 0.967 32 S HN 0.487 nan 8.310 nan 0.000 0.488 33 I N 5.082 125.756 120.570 0.174 0.000 2.389 33 I HA 0.359 4.527 4.170 -0.002 0.000 0.288 33 I C 0.530 176.681 176.117 0.057 0.000 0.999 33 I CA -0.224 61.120 61.300 0.075 0.000 1.129 33 I CB 1.741 39.714 38.000 -0.046 0.000 1.288 33 I HN 0.622 nan 8.210 nan 0.000 0.444 34 N N 3.056 121.814 118.700 0.096 0.000 2.236 34 N HA 0.084 4.822 4.740 -0.002 0.000 0.196 34 N C -0.200 175.374 175.510 0.107 0.000 1.114 34 N CA -0.271 52.831 53.050 0.087 0.000 0.859 34 N CB 0.266 38.803 38.487 0.083 0.000 0.982 34 N HN 0.679 nan 8.380 nan 0.000 0.493 35 H N -1.852 117.208 119.070 -0.016 0.000 2.693 35 H HA 0.422 4.977 4.556 -0.002 0.000 0.348 35 H C -1.068 174.241 175.328 -0.032 0.000 1.222 35 H CA -1.137 54.897 56.048 -0.024 0.000 1.270 35 H CB 0.721 30.461 29.762 -0.036 0.000 1.798 35 H HN -0.247 nan 8.280 nan 0.000 0.592 36 D N 1.016 121.400 120.400 -0.025 0.000 2.374 36 D HA 0.244 4.883 4.640 -0.002 0.000 0.240 36 D C -1.091 175.124 176.300 -0.141 0.000 1.229 36 D CA -0.044 53.910 54.000 -0.078 0.000 0.895 36 D CB 0.233 41.038 40.800 0.008 0.000 1.046 36 D HN 0.518 nan 8.370 nan 0.000 0.498 37 V N 3.359 123.089 119.914 -0.307 0.000 2.971 37 V HA 0.522 4.641 4.120 -0.002 0.000 0.309 37 V C -1.631 174.297 176.094 -0.277 0.000 1.130 37 V CA -0.815 61.308 62.300 -0.294 0.000 0.964 37 V CB 2.209 33.771 31.823 -0.434 0.000 1.029 37 V HN 0.431 nan 8.190 nan 0.000 0.427 38 Q N 4.481 124.141 119.800 -0.233 0.000 2.372 38 Q HA 0.538 4.876 4.340 -0.002 0.000 0.259 38 Q C -1.110 174.637 176.000 -0.423 0.000 0.993 38 Q CA -0.123 55.511 55.803 -0.281 0.000 0.854 38 Q CB 0.899 29.528 28.738 -0.182 0.000 1.231 38 Q HN 0.935 nan 8.270 nan 0.000 0.462 39 C N 3.892 122.826 119.300 -0.610 0.000 2.330 39 C HA 0.759 5.218 4.460 -0.002 0.000 0.344 39 C C -0.300 174.309 174.990 -0.635 0.000 1.273 39 C CA -0.855 57.694 59.018 -0.782 0.000 1.879 39 C CB 0.167 26.926 27.740 -1.635 0.000 2.376 39 C HN 0.647 nan 8.230 nan 0.000 0.534 40 V N 3.994 123.654 119.914 -0.423 0.000 2.604 40 V HA 0.544 4.663 4.120 -0.002 0.000 0.305 40 V C -0.371 175.596 176.094 -0.212 0.000 1.043 40 V CA -0.487 61.582 62.300 -0.384 0.000 0.888 40 V CB 1.836 33.352 31.823 -0.511 0.000 0.995 40 V HN 0.643 nan 8.190 nan 0.000 0.429 41 V N 3.689 123.477 119.914 -0.209 0.000 2.326 41 V HA 0.633 4.752 4.120 -0.002 0.000 0.281 41 V C 0.398 176.233 176.094 -0.432 0.000 1.015 41 V CA -0.457 61.594 62.300 -0.415 0.000 0.823 41 V CB 1.607 33.176 31.823 -0.423 0.000 1.009 41 V HN 0.998 nan 8.190 nan 0.000 0.436 42 A N 4.446 126.994 122.820 -0.452 0.000 2.478 42 A HA 0.687 5.006 4.320 -0.002 0.000 0.327 42 A C 0.551 177.969 177.584 -0.278 0.000 1.431 42 A CA -0.138 51.736 52.037 -0.271 0.000 1.014 42 A CB 0.181 19.088 19.000 -0.155 0.000 1.143 42 A HN 0.914 nan 8.150 nan 0.000 0.532 43 S N 1.834 117.446 115.700 -0.146 0.000 2.745 43 S HA 0.704 5.173 4.470 -0.002 0.000 0.292 43 S C 0.553 175.200 174.600 0.078 0.000 1.133 43 S CA 0.150 58.437 58.200 0.145 0.000 0.998 43 S CB 0.790 64.181 63.200 0.319 0.000 1.087 43 S HN 1.301 nan 8.310 nan 0.000 0.551 44 T N -0.562 114.102 114.554 0.183 0.000 2.795 44 T HA 0.210 4.558 4.350 -0.002 0.000 0.314 44 T C 0.785 175.457 174.700 -0.046 0.000 1.069 44 T CA -0.214 61.861 62.100 -0.041 0.000 1.071 44 T CB -0.348 68.512 68.868 -0.013 0.000 0.988 44 T HN 0.455 nan 8.240 nan 0.000 0.543 45 F N 1.048 120.984 119.950 -0.023 0.000 2.126 45 F HA -0.047 4.478 4.527 -0.003 0.000 0.299 45 F C 2.721 178.460 175.800 -0.101 0.000 1.096 45 F CA 0.906 58.870 58.000 -0.061 0.000 1.255 45 F CB -1.297 37.646 39.000 -0.095 0.000 0.997 45 F HN 0.374 nan 8.300 nan 0.000 0.479 46 V N -0.594 119.335 119.914 0.026 0.000 2.392 46 V HA -0.311 3.807 4.120 -0.002 0.000 0.249 46 V C 1.668 177.691 176.094 -0.117 0.000 1.059 46 V CA 2.259 64.472 62.300 -0.145 0.000 1.051 46 V CB -0.918 30.712 31.823 -0.323 0.000 0.658 46 V HN 0.468 nan 8.190 nan 0.000 0.455 47 H N -1.337 117.807 119.070 0.123 0.000 2.539 47 H HA 0.232 4.787 4.556 -0.003 0.000 0.269 47 H C 1.936 177.377 175.328 0.188 0.000 0.980 47 H CA -0.144 55.991 56.048 0.145 0.000 1.152 47 H CB -0.018 29.836 29.762 0.154 0.000 1.407 47 H HN 0.293 nan 8.280 nan 0.000 0.564 48 L N 0.451 121.843 121.223 0.283 0.000 2.043 48 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 48 L C 2.719 179.834 176.870 0.410 0.000 1.075 48 L CA 1.202 56.247 54.840 0.342 0.000 0.752 48 L CB -0.477 41.806 42.059 0.374 0.000 0.891 48 L HN 0.431 nan 8.230 nan 0.000 0.432 49 A N -0.059 123.025 122.820 0.440 0.000 1.851 49 A HA -0.306 4.012 4.320 -0.002 0.000 0.216 49 A C 2.365 180.077 177.584 0.213 0.000 1.195 49 A CA 2.185 54.449 52.037 0.379 0.000 0.622 49 A CB -0.678 18.547 19.000 0.375 0.000 0.831 49 A HN 0.465 nan 8.150 nan 0.000 0.444 50 M N -0.298 119.423 119.600 0.201 0.000 2.149 50 M HA -0.173 4.306 4.480 -0.002 0.000 0.261 50 M C 1.964 178.344 176.300 0.132 0.000 1.064 50 M CA 2.402 57.788 55.300 0.144 0.000 1.102 50 M CB -0.507 32.181 32.600 0.147 0.000 1.369 50 M HN 0.442 nan 8.290 nan 0.000 0.408 51 T N 0.955 115.618 114.554 0.181 0.000 2.674 51 T HA -0.149 4.200 4.350 -0.002 0.000 0.265 51 T C 1.710 176.475 174.700 0.109 0.000 1.039 51 T CA 1.754 63.951 62.100 0.162 0.000 1.150 51 T CB -0.236 68.758 68.868 0.211 0.000 0.864 51 T HN 0.464 nan 8.240 nan 0.000 0.427 52 K N 0.617 121.083 120.400 0.110 0.000 2.020 52 K HA -0.157 4.162 4.320 -0.002 0.000 0.212 52 K C 2.530 179.150 176.600 0.032 0.000 1.050 52 K CA 1.334 57.654 56.287 0.054 0.000 0.929 52 K CB -0.169 32.331 32.500 -0.001 0.000 0.714 52 K HN 0.099 nan 8.250 nan 0.000 0.443 53 E N 0.733 120.955 120.200 0.037 0.000 2.038 53 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 53 E C 1.978 178.593 176.600 0.023 0.000 1.000 53 E CA 1.413 57.827 56.400 0.024 0.000 0.803 53 E CB -0.013 29.705 29.700 0.030 0.000 0.750 53 E HN 0.149 nan 8.360 nan 0.000 0.448 54 R N -0.585 119.934 120.500 0.031 0.000 2.075 54 R HA 0.097 4.435 4.340 -0.002 0.000 0.226 54 R C 0.639 176.947 176.300 0.015 0.000 1.114 54 R CA 0.003 56.114 56.100 0.019 0.000 0.972 54 R CB -0.162 30.147 30.300 0.015 0.000 0.869 54 R HN 0.152 nan 8.270 nan 0.000 0.437 55 L N 1.705 122.942 121.223 0.023 0.000 2.477 55 L HA -0.039 4.300 4.340 -0.002 0.000 0.272 55 L C 0.951 177.841 176.870 0.033 0.000 1.157 55 L CA 0.155 54.999 54.840 0.007 0.000 0.889 55 L CB 1.189 43.256 42.059 0.013 0.000 1.158 55 L HN 0.239 nan 8.230 nan 0.000 0.473 56 S N 1.166 116.891 115.700 0.043 0.000 2.578 56 S HA 0.046 4.515 4.470 -0.002 0.000 0.228 56 S C 0.661 175.317 174.600 0.094 0.000 1.022 56 S CA -0.420 57.813 58.200 0.054 0.000 0.967 56 S CB -0.059 63.156 63.200 0.024 0.000 0.914 56 S HN 0.636 nan 8.310 nan 0.000 0.515 57 H N 4.197 123.301 119.070 0.056 0.000 3.094 57 H HA 0.116 4.670 4.556 -0.003 0.000 0.320 57 H C -1.724 173.713 175.328 0.181 0.000 1.000 57 H CA -0.450 55.688 56.048 0.150 0.000 1.413 57 H CB 1.165 31.090 29.762 0.271 0.000 1.405 57 H HN 0.109 nan 8.280 nan 0.000 0.586 58 P HA -0.092 nan 4.420 nan 0.000 0.220 58 P C 0.747 178.166 177.300 0.199 0.000 1.148 58 P CA 1.336 64.511 63.100 0.125 0.000 0.803 58 P CB 0.299 32.006 31.700 0.013 0.000 0.782 59 K N -1.666 118.980 120.400 0.410 0.000 2.444 59 K HA 0.120 4.439 4.320 -0.002 0.000 0.193 59 K C 0.167 176.678 176.600 -0.149 0.000 1.024 59 K CA 0.191 56.542 56.287 0.106 0.000 1.077 59 K CB -0.055 32.442 32.500 -0.006 0.000 0.833 59 K HN 0.210 nan 8.250 nan 0.000 0.517 60 F N 0.869 120.822 119.950 0.004 0.000 2.458 60 F HA 0.278 4.804 4.527 -0.001 0.000 0.330 60 F C 0.238 175.976 175.800 -0.102 0.000 1.082 60 F CA -1.104 56.845 58.000 -0.084 0.000 0.995 60 F CB 1.607 40.591 39.000 -0.026 0.000 1.170 60 F HN -0.293 nan 8.300 nan 0.000 0.478 61 V N 1.235 121.128 119.914 -0.035 0.000 3.114 61 V HA 0.672 4.791 4.120 -0.002 0.000 0.308 61 V C -0.665 175.371 176.094 -0.097 0.000 1.168 61 V CA -1.216 61.033 62.300 -0.086 0.000 1.015 61 V CB 1.748 33.426 31.823 -0.240 0.000 1.050 61 V HN 0.750 nan 8.190 nan 0.000 0.433 62 I N 0.577 121.139 120.570 -0.012 0.000 2.577 62 I HA 1.040 5.209 4.170 -0.002 0.000 0.305 62 I C -0.026 176.134 176.117 0.071 0.000 0.986 62 I CA -0.559 60.742 61.300 0.001 0.000 1.189 62 I CB 1.759 39.792 38.000 0.056 0.000 1.355 62 I HN 1.115 nan 8.210 nan 0.000 0.476 63 A N 3.427 126.284 122.820 0.062 0.000 2.569 63 A HA 0.950 5.269 4.320 -0.002 0.000 0.290 63 A C -0.956 176.692 177.584 0.107 0.000 1.136 63 A CA -0.476 51.666 52.037 0.175 0.000 0.710 63 A CB 1.394 20.485 19.000 0.153 0.000 1.303 63 A HN 1.187 nan 8.150 nan 0.000 0.413 64 A N -0.808 122.092 122.820 0.134 0.000 2.322 64 A HA 0.638 4.956 4.320 -0.002 0.000 0.327 64 A C 0.160 177.701 177.584 -0.072 0.000 1.134 64 A CA -0.476 51.571 52.037 0.015 0.000 0.831 64 A CB 0.899 19.996 19.000 0.161 0.000 1.288 64 A HN 0.793 nan 8.150 nan 0.000 0.472 65 Q N -0.251 119.391 119.800 -0.263 0.000 2.451 65 Q HA 0.108 4.447 4.340 -0.002 0.000 0.206 65 Q C -0.096 175.817 176.000 -0.145 0.000 0.947 65 Q CA 0.674 56.345 55.803 -0.220 0.000 0.937 65 Q CB 0.142 28.715 28.738 -0.274 0.000 1.025 65 Q HN 0.688 nan 8.270 nan 0.000 0.511 66 N N -1.363 117.283 118.700 -0.089 0.000 3.836 66 N HA 0.502 5.241 4.740 -0.002 0.000 0.229 66 N C -2.225 173.407 175.510 0.202 0.000 1.375 66 N CA 0.105 53.182 53.050 0.045 0.000 0.838 66 N CB 0.741 39.255 38.487 0.046 0.000 1.447 66 N HN -0.016 nan 8.380 nan 0.000 0.458 67 A N 0.135 123.002 122.820 0.078 0.000 2.567 67 A HA 0.620 4.939 4.320 -0.002 0.000 0.291 67 A C -1.455 176.077 177.584 -0.088 0.000 1.048 67 A CA -0.594 51.451 52.037 0.014 0.000 0.661 67 A CB 0.323 19.297 19.000 -0.043 0.000 1.288 67 A HN 0.847 nan 8.150 nan 0.000 0.424 68 I N -1.491 118.994 120.570 -0.142 0.000 2.707 68 I HA 0.779 4.947 4.170 -0.002 0.000 0.309 68 I C 0.979 176.976 176.117 -0.201 0.000 1.001 68 I CA -0.428 60.746 61.300 -0.209 0.000 1.129 68 I CB 2.059 39.861 38.000 -0.329 0.000 1.308 68 I HN 0.797 nan 8.210 nan 0.000 0.466 69 A N 3.600 126.298 122.820 -0.204 0.000 1.930 69 A HA 0.092 4.411 4.320 -0.002 0.000 0.217 69 A C 0.923 178.444 177.584 -0.106 0.000 1.175 69 A CA 1.118 53.064 52.037 -0.151 0.000 0.627 69 A CB -0.151 18.773 19.000 -0.127 0.000 0.815 69 A HN 0.740 nan 8.150 nan 0.000 0.443 70 K N -0.217 120.114 120.400 -0.116 0.000 2.477 70 K HA 0.484 4.803 4.320 -0.002 0.000 0.255 70 K C -0.820 175.834 176.600 0.091 0.000 0.952 70 K CA -0.474 55.813 56.287 -0.000 0.000 0.826 70 K CB 1.708 34.245 32.500 0.061 0.000 1.331 70 K HN 0.128 nan 8.250 nan 0.000 0.437 71 S N 0.023 115.794 115.700 0.118 0.000 2.589 71 S HA 0.638 5.107 4.470 -0.002 0.000 0.265 71 S C 0.623 175.373 174.600 0.251 0.000 1.342 71 S CA 0.439 58.730 58.200 0.152 0.000 1.005 71 S CB 0.776 64.018 63.200 0.070 0.000 0.909 71 S HN 0.901 nan 8.310 nan 0.000 0.555 72 G N -0.384 108.510 108.800 0.157 0.000 2.320 72 G HA2 0.388 4.347 3.960 -0.002 0.000 0.274 72 G HA3 0.388 4.347 3.960 -0.002 0.000 0.274 72 G C -0.915 173.763 174.900 -0.371 0.000 1.324 72 G CA -0.457 44.582 45.100 -0.101 0.000 0.957 72 G HN 1.082 nan 8.290 nan 0.000 0.481 73 A N -0.096 122.246 122.820 -0.796 0.000 3.026 73 A HA 0.634 4.953 4.320 -0.002 0.000 0.272 73 A C -0.638 176.390 177.584 -0.927 0.000 1.782 73 A CA 0.216 51.845 52.037 -0.680 0.000 1.451 73 A CB -1.288 17.405 19.000 -0.512 0.000 1.081 73 A HN 1.087 nan 8.150 nan 0.000 0.611 74 F N 0.383 120.307 119.950 -0.043 0.000 2.794 74 F HA 0.198 4.724 4.527 -0.003 0.000 0.353 74 F C 0.606 176.372 175.800 -0.058 0.000 1.371 74 F CA -0.772 57.200 58.000 -0.047 0.000 1.173 74 F CB 0.323 39.291 39.000 -0.053 0.000 1.693 74 F HN 0.151 nan 8.300 nan 0.000 0.606 75 T N 0.909 115.491 114.554 0.046 0.000 2.933 75 T HA 0.343 4.691 4.350 -0.002 0.000 0.306 75 T C 1.267 175.973 174.700 0.010 0.000 1.045 75 T CA 1.732 63.836 62.100 0.007 0.000 1.143 75 T CB 0.670 69.530 68.868 -0.013 0.000 1.003 75 T HN 1.005 nan 8.240 nan 0.000 0.540 76 G N 2.706 111.493 108.800 -0.022 0.000 2.320 76 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.242 76 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.242 76 G C 0.139 174.998 174.900 -0.068 0.000 1.033 76 G CA -0.147 44.930 45.100 -0.039 0.000 0.620 76 G HN 0.657 nan 8.290 nan 0.000 0.517 77 E N 0.041 120.212 120.200 -0.048 0.000 2.371 77 E HA 0.581 4.930 4.350 -0.002 0.000 0.257 77 E C -0.178 176.305 176.600 -0.195 0.000 1.134 77 E CA -0.238 56.107 56.400 -0.091 0.000 0.919 77 E CB 2.034 31.708 29.700 -0.045 0.000 1.025 77 E HN 0.348 nan 8.360 nan 0.000 0.438 78 V N 1.508 121.242 119.914 -0.300 0.000 2.569 78 V HA 0.185 4.304 4.120 -0.002 0.000 0.301 78 V C 0.011 175.953 176.094 -0.252 0.000 1.044 78 V CA -0.670 61.379 62.300 -0.418 0.000 0.874 78 V CB 1.828 33.043 31.823 -1.013 0.000 1.002 78 V HN 0.777 nan 8.190 nan 0.000 0.424 79 S N 4.723 120.328 115.700 -0.159 0.000 2.713 79 S HA 0.622 5.091 4.470 -0.002 0.000 0.283 79 S C 1.064 175.621 174.600 -0.071 0.000 1.161 79 S CA -0.765 57.369 58.200 -0.109 0.000 0.999 79 S CB 1.313 64.478 63.200 -0.058 0.000 1.039 79 S HN 0.486 nan 8.310 nan 0.000 0.548 80 L N 0.582 121.750 121.223 -0.093 0.000 2.013 80 L HA -0.027 4.311 4.340 -0.002 0.000 0.212 80 L C -0.698 176.259 176.870 0.144 0.000 1.073 80 L CA 1.359 56.150 54.840 -0.082 0.000 0.753 80 L CB -1.833 40.106 42.059 -0.199 0.000 0.890 80 L HN 0.510 nan 8.230 nan 0.000 0.432 81 P HA -0.171 nan 4.420 nan 0.000 0.215 81 P C 1.923 179.297 177.300 0.124 0.000 1.153 81 P CA 1.557 64.726 63.100 0.116 0.000 0.853 81 P CB -0.007 31.734 31.700 0.069 0.000 0.788 82 I N -1.362 119.256 120.570 0.081 0.000 2.226 82 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 82 I C 2.288 178.489 176.117 0.140 0.000 1.100 82 I CA 1.461 62.800 61.300 0.064 0.000 1.374 82 I CB -0.677 37.305 38.000 -0.030 0.000 1.057 82 I HN -0.093 nan 8.210 nan 0.000 0.413 83 L N 0.363 121.703 121.223 0.195 0.000 2.072 83 L HA -0.165 4.173 4.340 -0.002 0.000 0.205 83 L C 2.586 179.683 176.870 0.378 0.000 1.079 83 L CA 1.137 56.177 54.840 0.333 0.000 0.752 83 L CB -0.608 41.700 42.059 0.415 0.000 0.906 83 L HN 0.141 nan 8.230 nan 0.000 0.436 84 K N 0.634 121.261 120.400 0.379 0.000 2.044 84 K HA -0.287 4.031 4.320 -0.002 0.000 0.210 84 K C 1.793 178.472 176.600 0.132 0.000 1.049 84 K CA 2.264 58.668 56.287 0.196 0.000 0.927 84 K CB -0.132 32.488 32.500 0.201 0.000 0.713 84 K HN 0.232 nan 8.250 nan 0.000 0.443 85 D N -0.845 119.651 120.400 0.161 0.000 2.178 85 D HA -0.172 4.466 4.640 -0.002 0.000 0.201 85 D C 1.451 177.856 176.300 0.175 0.000 0.980 85 D CA 0.735 54.818 54.000 0.138 0.000 0.842 85 D CB -0.033 40.852 40.800 0.142 0.000 0.948 85 D HN 0.228 nan 8.370 nan 0.000 0.472 86 F N -0.046 119.940 119.950 0.060 0.000 2.748 86 F HA 0.217 4.742 4.527 -0.003 0.000 0.299 86 F C 1.737 177.572 175.800 0.059 0.000 1.154 86 F CA 1.035 59.072 58.000 0.063 0.000 1.446 86 F CB 0.294 39.345 39.000 0.084 0.000 1.112 86 F HN 0.108 nan 8.300 nan 0.000 0.584 87 G N 0.609 109.446 108.800 0.062 0.000 2.132 87 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.234 87 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.234 87 G C -0.212 174.716 174.900 0.046 0.000 0.989 87 G CA 0.158 45.248 45.100 -0.017 0.000 0.676 87 G HN 0.218 nan 8.290 nan 0.000 0.522 88 V N 1.137 121.141 119.914 0.150 0.000 2.407 88 V HA 0.447 4.566 4.120 -0.002 0.000 0.278 88 V C 1.074 177.175 176.094 0.012 0.000 1.037 88 V CA 0.119 62.541 62.300 0.204 0.000 0.900 88 V CB 1.639 33.686 31.823 0.373 0.000 0.983 88 V HN 0.409 nan 8.190 nan 0.000 0.459 89 N N 2.779 121.484 118.700 0.008 0.000 2.159 89 N HA 0.116 4.855 4.740 -0.002 0.000 0.217 89 N C -0.702 174.816 175.510 0.014 0.000 1.223 89 N CA -0.148 52.730 53.050 -0.286 0.000 0.896 89 N CB 0.573 38.942 38.487 -0.198 0.000 1.064 89 N HN 0.616 nan 8.380 nan 0.000 0.518 90 W N 1.013 122.400 121.300 0.145 0.000 2.761 90 W HA 0.603 5.262 4.660 -0.002 0.000 0.340 90 W C -0.490 176.196 176.519 0.278 0.000 1.072 90 W CA -0.502 56.963 57.345 0.199 0.000 1.215 90 W CB 1.214 30.729 29.460 0.092 0.000 1.420 90 W HN -0.177 nan 8.180 nan 0.000 0.519 91 I N 1.865 122.681 120.570 0.411 0.000 2.752 91 I HA 0.578 4.747 4.170 -0.002 0.000 0.295 91 I C -1.598 174.617 176.117 0.163 0.000 1.219 91 I CA -0.800 60.638 61.300 0.230 0.000 1.030 91 I CB 1.750 39.791 38.000 0.067 0.000 1.259 91 I HN 0.079 nan 8.210 nan 0.000 0.423 92 V N 7.548 127.525 119.914 0.105 0.000 2.439 92 V HA 0.560 4.679 4.120 -0.002 0.000 0.282 92 V C -0.229 175.896 176.094 0.051 0.000 1.039 92 V CA -0.357 61.996 62.300 0.090 0.000 0.913 92 V CB 1.383 33.246 31.823 0.068 0.000 0.983 92 V HN 0.546 nan 8.190 nan 0.000 0.460 93 L N 2.954 124.203 121.223 0.044 0.000 2.393 93 L HA 0.744 5.083 4.340 -0.002 0.000 0.260 93 L C 0.864 177.750 176.870 0.027 0.000 1.002 93 L CA -0.187 54.663 54.840 0.017 0.000 0.818 93 L CB 2.167 44.209 42.059 -0.029 0.000 1.369 93 L HN 0.804 nan 8.230 nan 0.000 0.412 94 G N 0.152 108.970 108.800 0.028 0.000 2.160 94 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.251 94 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.251 94 G C 0.274 175.181 174.900 0.012 0.000 1.008 94 G CA 0.192 45.299 45.100 0.012 0.000 0.724 94 G HN 0.795 nan 8.290 nan 0.000 0.514 95 H N 1.360 120.414 119.070 -0.026 0.000 3.064 95 H HA 0.201 4.756 4.556 -0.002 0.000 0.329 95 H C 2.090 177.380 175.328 -0.063 0.000 1.020 95 H CA 1.166 57.192 56.048 -0.038 0.000 1.402 95 H CB 0.836 30.588 29.762 -0.018 0.000 1.379 95 H HN 0.428 nan 8.280 nan 0.000 0.594 96 S N 3.202 118.556 115.700 -0.576 0.000 2.407 96 S HA -0.225 4.244 4.470 -0.002 0.000 0.235 96 S C 1.456 175.937 174.600 -0.197 0.000 1.036 96 S CA 1.710 59.687 58.200 -0.370 0.000 1.013 96 S CB -0.160 62.779 63.200 -0.435 0.000 0.820 96 S HN 0.788 nan 8.310 nan 0.000 0.476 97 E N 0.807 121.111 120.200 0.172 0.000 2.347 97 E HA 0.018 4.367 4.350 -0.002 0.000 0.196 97 E C 2.419 178.970 176.600 -0.082 0.000 1.008 97 E CA 0.561 56.937 56.400 -0.039 0.000 0.852 97 E CB -0.037 29.792 29.700 0.215 0.000 0.783 97 E HN 0.573 nan 8.360 nan 0.000 0.505 98 R N 0.277 120.867 120.500 0.150 0.000 2.100 98 R HA 0.102 4.440 4.340 -0.002 0.000 0.220 98 R C 2.191 178.544 176.300 0.089 0.000 1.091 98 R CA 0.488 56.734 56.100 0.244 0.000 0.986 98 R CB -0.022 30.422 30.300 0.239 0.000 0.888 98 R HN 0.042 nan 8.270 nan 0.000 0.444 99 R N 0.499 120.988 120.500 -0.020 0.000 2.115 99 R HA 0.012 4.351 4.340 -0.002 0.000 0.230 99 R C 2.185 178.413 176.300 -0.119 0.000 1.111 99 R CA 1.210 57.276 56.100 -0.057 0.000 0.976 99 R CB -0.139 30.110 30.300 -0.086 0.000 0.870 99 R HN 0.156 nan 8.270 nan 0.000 0.445 100 A N 0.301 122.964 122.820 -0.260 0.000 1.855 100 A HA -0.090 4.229 4.320 -0.002 0.000 0.213 100 A C 1.173 178.599 177.584 -0.265 0.000 1.195 100 A CA 0.934 52.758 52.037 -0.355 0.000 0.610 100 A CB -0.244 18.349 19.000 -0.677 0.000 0.837 100 A HN 0.287 nan 8.150 nan 0.000 0.444 101 Y N -3.043 117.064 120.300 -0.321 0.000 2.467 101 Y HA 0.291 4.840 4.550 -0.002 0.000 0.250 101 Y C 0.171 175.693 175.900 -0.630 0.000 1.155 101 Y CA -0.668 57.098 58.100 -0.556 0.000 1.249 101 Y CB -0.096 37.741 38.460 -1.038 0.000 1.146 101 Y HN 0.391 nan 8.280 nan 0.000 0.524 102 Y N -1.042 119.342 120.300 0.141 0.000 2.721 102 Y HA 0.520 5.069 4.550 -0.002 0.000 0.251 102 Y C 1.503 177.433 175.900 0.050 0.000 1.136 102 Y CA -0.991 57.168 58.100 0.099 0.000 1.142 102 Y CB 0.795 39.314 38.460 0.098 0.000 1.212 102 Y HN 0.114 nan 8.280 nan 0.000 0.565 103 G N 0.407 109.281 108.800 0.123 0.000 2.168 103 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.257 103 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.257 103 G C 0.020 174.953 174.900 0.055 0.000 0.997 103 G CA 0.100 45.245 45.100 0.076 0.000 0.708 103 G HN 0.461 nan 8.290 nan 0.000 0.520 104 E N 2.040 122.275 120.200 0.058 0.000 2.081 104 E HA 0.284 4.633 4.350 -0.002 0.000 0.270 104 E C 1.367 177.968 176.600 0.002 0.000 1.180 104 E CA 0.551 56.968 56.400 0.029 0.000 0.926 104 E CB 0.254 29.978 29.700 0.039 0.000 1.035 104 E HN 0.593 nan 8.360 nan 0.000 0.418 105 T N 0.476 115.029 114.554 -0.003 0.000 2.729 105 T HA 0.088 4.436 4.350 -0.002 0.000 0.298 105 T C 1.161 175.849 174.700 -0.021 0.000 1.013 105 T CA -0.633 61.460 62.100 -0.012 0.000 0.957 105 T CB 0.677 69.540 68.868 -0.008 0.000 1.130 105 T HN 0.168 nan 8.240 nan 0.000 0.526 106 N N 1.069 119.755 118.700 -0.024 0.000 2.188 106 N HA -0.090 4.649 4.740 -0.002 0.000 0.184 106 N C 1.925 177.416 175.510 -0.031 0.000 1.018 106 N CA 1.109 54.140 53.050 -0.032 0.000 0.858 106 N CB -0.281 38.186 38.487 -0.033 0.000 0.989 106 N HN 0.723 nan 8.380 nan 0.000 0.426 107 E N 0.707 120.893 120.200 -0.024 0.000 2.106 107 E HA -0.086 4.262 4.350 -0.002 0.000 0.192 107 E C 2.108 178.691 176.600 -0.029 0.000 0.984 107 E CA 0.552 56.938 56.400 -0.023 0.000 0.806 107 E CB -0.517 29.175 29.700 -0.014 0.000 0.750 107 E HN 0.400 nan 8.360 nan 0.000 0.458 108 I N 1.269 121.823 120.570 -0.027 0.000 2.202 108 I HA -0.213 3.956 4.170 -0.002 0.000 0.242 108 I C 2.510 178.601 176.117 -0.043 0.000 1.091 108 I CA 0.700 61.980 61.300 -0.034 0.000 1.368 108 I CB -0.163 37.822 38.000 -0.024 0.000 1.058 108 I HN -0.097 nan 8.210 nan 0.000 0.410 109 V N 1.002 120.893 119.914 -0.038 0.000 2.295 109 V HA -0.315 3.804 4.120 -0.002 0.000 0.246 109 V C 2.700 178.758 176.094 -0.060 0.000 1.049 109 V CA 2.050 64.323 62.300 -0.045 0.000 1.024 109 V CB -1.170 30.628 31.823 -0.040 0.000 0.648 109 V HN 0.500 nan 8.190 nan 0.000 0.447 110 A N -0.027 122.758 122.820 -0.057 0.000 1.902 110 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 110 A C 1.977 179.520 177.584 -0.069 0.000 1.181 110 A CA 2.051 54.049 52.037 -0.066 0.000 0.623 110 A CB -0.633 18.335 19.000 -0.053 0.000 0.818 110 A HN 0.542 nan 8.150 nan 0.000 0.443 111 D N -0.297 120.067 120.400 -0.060 0.000 2.178 111 D HA -0.089 4.550 4.640 -0.002 0.000 0.202 111 D C 1.899 178.150 176.300 -0.082 0.000 0.974 111 D CA 1.202 55.163 54.000 -0.064 0.000 0.841 111 D CB -0.231 40.534 40.800 -0.057 0.000 0.953 111 D HN 0.498 nan 8.370 nan 0.000 0.478 112 K N 0.270 120.618 120.400 -0.087 0.000 2.057 112 K HA -0.060 4.258 4.320 -0.002 0.000 0.207 112 K C 2.144 178.673 176.600 -0.119 0.000 1.049 112 K CA 0.531 56.754 56.287 -0.106 0.000 0.931 112 K CB -0.019 32.422 32.500 -0.099 0.000 0.714 112 K HN -0.020 nan 8.250 nan 0.000 0.440 113 V N 1.358 121.206 119.914 -0.109 0.000 2.295 113 V HA -0.265 3.853 4.120 -0.002 0.000 0.246 113 V C 2.346 178.362 176.094 -0.130 0.000 1.049 113 V CA 2.083 64.308 62.300 -0.125 0.000 1.024 113 V CB -0.683 31.060 31.823 -0.134 0.000 0.648 113 V HN 0.368 nan 8.190 nan 0.000 0.447 114 A N -0.002 122.749 122.820 -0.115 0.000 1.908 114 A HA -0.181 4.137 4.320 -0.002 0.000 0.218 114 A C 2.426 179.960 177.584 -0.085 0.000 1.181 114 A CA 2.333 54.310 52.037 -0.102 0.000 0.627 114 A CB -0.865 18.087 19.000 -0.080 0.000 0.818 114 A HN 0.593 nan 8.150 nan 0.000 0.445 115 A N -0.202 122.566 122.820 -0.088 0.000 1.877 115 A HA 0.137 4.455 4.320 -0.002 0.000 0.216 115 A C 2.536 180.072 177.584 -0.081 0.000 1.186 115 A CA 2.268 54.257 52.037 -0.080 0.000 0.620 115 A CB -1.100 17.840 19.000 -0.099 0.000 0.822 115 A HN 1.094 nan 8.150 nan 0.000 0.443 116 A N -0.566 122.173 122.820 -0.134 0.000 1.858 116 A HA -0.040 4.279 4.320 -0.002 0.000 0.216 116 A C 2.254 179.846 177.584 0.014 0.000 1.190 116 A CA 1.899 53.843 52.037 -0.156 0.000 0.617 116 A CB -1.142 17.711 19.000 -0.246 0.000 0.827 116 A HN 0.419 nan 8.150 nan 0.000 0.443 117 V N -0.002 119.886 119.914 -0.043 0.000 2.282 117 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 117 V C 3.082 179.173 176.094 -0.005 0.000 1.057 117 V CA 2.153 64.430 62.300 -0.039 0.000 1.032 117 V CB -1.311 30.448 31.823 -0.107 0.000 0.645 117 V HN 0.648 nan 8.190 nan 0.000 0.447 118 A N -1.239 121.573 122.820 -0.013 0.000 1.986 118 A HA -0.252 4.066 4.320 -0.002 0.000 0.220 118 A C 2.361 179.968 177.584 0.039 0.000 1.171 118 A CA 2.322 54.361 52.037 0.003 0.000 0.640 118 A CB -0.583 18.413 19.000 -0.006 0.000 0.811 118 A HN 0.478 nan 8.150 nan 0.000 0.451 119 S N -2.191 113.564 115.700 0.091 0.000 2.605 119 S HA 0.370 4.839 4.470 -0.002 0.000 0.217 119 S C 1.263 175.963 174.600 0.167 0.000 0.958 119 S CA 1.092 59.392 58.200 0.166 0.000 0.919 119 S CB -0.436 62.913 63.200 0.250 0.000 0.780 119 S HN 1.708 nan 8.310 nan 0.000 0.507 120 G N 0.421 109.276 108.800 0.092 0.000 2.175 120 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.244 120 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.244 120 G C 0.010 174.857 174.900 -0.089 0.000 0.982 120 G CA -0.132 44.958 45.100 -0.016 0.000 0.641 120 G HN 0.447 nan 8.290 nan 0.000 0.527 121 F N 1.021 120.904 119.950 -0.111 0.000 2.410 121 F HA 0.664 5.190 4.527 -0.003 0.000 0.334 121 F C 1.150 176.773 175.800 -0.296 0.000 1.134 121 F CA -0.424 57.480 58.000 -0.161 0.000 1.227 121 F CB 0.715 39.653 39.000 -0.104 0.000 1.194 121 F HN -0.087 nan 8.300 nan 0.000 0.571 122 M N 3.270 122.646 119.600 -0.373 0.000 2.144 122 M HA 0.309 4.787 4.480 -0.002 0.000 0.356 122 M C -0.875 175.153 176.300 -0.454 0.000 1.217 122 M CA -0.444 54.415 55.300 -0.735 0.000 1.087 122 M CB 1.019 32.458 32.600 -1.934 0.000 1.609 122 M HN 0.161 nan 8.290 nan 0.000 0.467 123 V N 5.485 125.251 119.914 -0.247 0.000 2.513 123 V HA 0.504 4.622 4.120 -0.002 0.000 0.299 123 V C 0.090 176.185 176.094 0.001 0.000 1.035 123 V CA -0.692 61.566 62.300 -0.070 0.000 0.889 123 V CB 2.015 33.790 31.823 -0.081 0.000 0.988 123 V HN 0.660 nan 8.190 nan 0.000 0.440 124 I N 4.119 124.751 120.570 0.105 0.000 2.310 124 I HA 0.555 4.724 4.170 -0.002 0.000 0.287 124 I C 0.525 176.685 176.117 0.071 0.000 1.073 124 I CA -0.180 61.201 61.300 0.135 0.000 1.216 124 I CB 1.089 39.219 38.000 0.215 0.000 1.415 124 I HN 0.711 nan 8.210 nan 0.000 0.480 125 A N 6.036 128.876 122.820 0.034 0.000 2.290 125 A HA 0.576 4.895 4.320 -0.002 0.000 0.310 125 A C -0.379 177.211 177.584 0.010 0.000 1.202 125 A CA -0.372 51.667 52.037 0.004 0.000 0.837 125 A CB 0.454 19.432 19.000 -0.037 0.000 1.139 125 A HN 0.762 nan 8.150 nan 0.000 0.509 126 C N 3.179 122.474 119.300 -0.008 0.000 2.319 126 C HA 0.726 5.185 4.460 -0.002 0.000 0.335 126 C C 0.265 175.211 174.990 -0.074 0.000 1.274 126 C CA -0.446 58.544 59.018 -0.047 0.000 1.806 126 C CB -1.092 26.598 27.740 -0.083 0.000 2.329 126 C HN 0.760 nan 8.230 nan 0.000 0.524 127 I N 0.669 121.194 120.570 -0.074 0.000 2.969 127 I HA 1.045 5.213 4.170 -0.002 0.000 0.307 127 I C -0.179 175.873 176.117 -0.107 0.000 1.149 127 I CA -0.457 60.808 61.300 -0.059 0.000 1.008 127 I CB 2.362 40.359 38.000 -0.004 0.000 1.232 127 I HN 0.841 nan 8.210 nan 0.000 0.435 128 G N 2.562 111.316 108.800 -0.076 0.000 2.386 128 G HA2 0.371 4.330 3.960 -0.002 0.000 0.302 128 G HA3 0.371 4.330 3.960 -0.002 0.000 0.302 128 G C -1.941 172.954 174.900 -0.009 0.000 1.629 128 G CA -0.698 44.323 45.100 -0.131 0.000 0.917 128 G HN 0.976 nan 8.290 nan 0.000 0.676 129 E N 0.170 120.453 120.200 0.138 0.000 2.250 129 E HA 0.699 5.047 4.350 -0.002 0.000 0.269 129 E C 0.318 177.048 176.600 0.216 0.000 1.018 129 E CA -0.221 56.272 56.400 0.156 0.000 0.873 129 E CB 1.503 31.301 29.700 0.164 0.000 1.134 129 E HN 0.772 nan 8.360 nan 0.000 0.403 130 T N -0.372 114.266 114.554 0.141 0.000 2.881 130 T HA 0.182 4.530 4.350 -0.002 0.000 0.278 130 T C 1.280 176.103 174.700 0.205 0.000 0.982 130 T CA -0.804 61.383 62.100 0.146 0.000 0.989 130 T CB 0.818 69.720 68.868 0.058 0.000 1.058 130 T HN 0.354 nan 8.240 nan 0.000 0.529 131 L N 1.131 122.484 121.223 0.216 0.000 2.021 131 L HA -0.147 4.191 4.340 -0.002 0.000 0.215 131 L C 2.631 179.557 176.870 0.094 0.000 1.074 131 L CA 2.040 57.001 54.840 0.202 0.000 0.760 131 L CB -1.474 40.678 42.059 0.156 0.000 0.889 131 L HN 0.808 nan 8.230 nan 0.000 0.433 132 Q N -0.248 119.592 119.800 0.067 0.000 1.993 132 Q HA -0.198 4.140 4.340 -0.002 0.000 0.202 132 Q C 2.071 178.083 176.000 0.021 0.000 0.984 132 Q CA 2.157 57.981 55.803 0.036 0.000 0.837 132 Q CB -0.501 28.254 28.738 0.028 0.000 0.902 132 Q HN 0.604 nan 8.270 nan 0.000 0.423 133 E N 0.532 120.748 120.200 0.026 0.000 2.097 133 E HA -0.265 4.084 4.350 -0.002 0.000 0.196 133 E C 2.095 178.687 176.600 -0.013 0.000 1.000 133 E CA 1.207 57.614 56.400 0.012 0.000 0.804 133 E CB -0.249 29.466 29.700 0.025 0.000 0.740 133 E HN 0.256 nan 8.360 nan 0.000 0.454 134 R N 1.027 121.514 120.500 -0.023 0.000 2.070 134 R HA -0.175 4.164 4.340 -0.002 0.000 0.233 134 R C 2.155 178.394 176.300 -0.102 0.000 1.137 134 R CA 1.484 57.510 56.100 -0.122 0.000 0.945 134 R CB 0.031 30.157 30.300 -0.290 0.000 0.845 134 R HN 0.034 nan 8.270 nan 0.000 0.430 135 E N 0.674 120.842 120.200 -0.053 0.000 2.130 135 E HA -0.145 4.203 4.350 -0.002 0.000 0.196 135 E C 1.689 178.268 176.600 -0.035 0.000 0.998 135 E CA 1.785 58.162 56.400 -0.038 0.000 0.806 135 E CB -0.211 29.485 29.700 -0.005 0.000 0.738 135 E HN 0.467 nan 8.360 nan 0.000 0.459 136 S N -0.848 114.836 115.700 -0.026 0.000 2.754 136 S HA 0.308 4.777 4.470 -0.002 0.000 0.223 136 S C 1.434 176.017 174.600 -0.027 0.000 0.951 136 S CA 0.416 58.604 58.200 -0.021 0.000 0.954 136 S CB 0.201 63.395 63.200 -0.011 0.000 0.780 136 S HN 0.343 nan 8.310 nan 0.000 0.509 137 G N 2.184 110.958 108.800 -0.044 0.000 2.184 137 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.264 137 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.264 137 G C 0.709 175.589 174.900 -0.033 0.000 0.975 137 G CA 0.234 45.309 45.100 -0.042 0.000 0.642 137 G HN 0.584 nan 8.290 nan 0.000 0.536 138 R N 0.157 120.640 120.500 -0.028 0.000 2.356 138 R HA 0.283 4.621 4.340 -0.002 0.000 0.234 138 R C 2.301 178.594 176.300 -0.011 0.000 0.929 138 R CA 0.627 56.718 56.100 -0.015 0.000 1.084 138 R CB -0.195 30.102 30.300 -0.006 0.000 1.105 138 R HN 0.314 nan 8.270 nan 0.000 0.515 139 T N 1.527 116.066 114.554 -0.026 0.000 2.565 139 T HA -0.314 4.035 4.350 -0.002 0.000 0.265 139 T C 2.050 176.757 174.700 0.012 0.000 1.082 139 T CA 2.194 64.289 62.100 -0.009 0.000 1.173 139 T CB -0.239 68.598 68.868 -0.053 0.000 0.864 139 T HN 0.483 nan 8.240 nan 0.000 0.425 140 A N 0.508 123.327 122.820 -0.003 0.000 1.933 140 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 140 A C 2.597 180.182 177.584 0.002 0.000 1.175 140 A CA 1.590 53.629 52.037 0.004 0.000 0.628 140 A CB -0.899 18.106 19.000 0.008 0.000 0.814 140 A HN 0.394 nan 8.150 nan 0.000 0.444 141 V N -0.537 119.378 119.914 0.002 0.000 2.343 141 V HA -0.220 3.899 4.120 -0.002 0.000 0.247 141 V C 2.525 178.613 176.094 -0.011 0.000 1.051 141 V CA 1.942 64.242 62.300 0.000 0.000 1.036 141 V CB -0.875 30.949 31.823 0.003 0.000 0.654 141 V HN 0.360 nan 8.190 nan 0.000 0.451 142 V N 0.450 120.363 119.914 -0.002 0.000 2.244 142 V HA -0.203 3.916 4.120 -0.002 0.000 0.244 142 V C 2.638 178.723 176.094 -0.014 0.000 1.042 142 V CA 2.111 64.410 62.300 -0.003 0.000 1.006 142 V CB -0.417 31.415 31.823 0.016 0.000 0.641 142 V HN 0.522 nan 8.190 nan 0.000 0.446 143 V N 0.224 120.145 119.914 0.012 0.000 2.252 143 V HA -0.293 3.826 4.120 -0.002 0.000 0.249 143 V C 2.202 178.234 176.094 -0.103 0.000 1.056 143 V CA 2.567 64.871 62.300 0.006 0.000 1.022 143 V CB -0.882 30.997 31.823 0.094 0.000 0.641 143 V HN 0.502 nan 8.190 nan 0.000 0.445 144 L N 0.318 121.459 121.223 -0.136 0.000 2.127 144 L HA -0.134 4.204 4.340 -0.002 0.000 0.211 144 L C 2.781 179.447 176.870 -0.340 0.000 1.089 144 L CA 2.119 56.775 54.840 -0.307 0.000 0.757 144 L CB -1.468 40.474 42.059 -0.196 0.000 0.899 144 L HN 0.401 nan 8.230 nan 0.000 0.434 145 T N -1.039 113.414 114.554 -0.169 0.000 2.857 145 T HA -0.156 4.192 4.350 -0.002 0.000 0.266 145 T C 1.963 176.579 174.700 -0.139 0.000 1.048 145 T CA 1.030 63.056 62.100 -0.123 0.000 1.139 145 T CB -0.073 68.760 68.868 -0.059 0.000 0.874 145 T HN 0.367 nan 8.240 nan 0.000 0.455 146 Q N 0.005 119.727 119.800 -0.130 0.000 2.020 146 Q HA -0.079 4.260 4.340 -0.002 0.000 0.202 146 Q C 2.360 178.268 176.000 -0.154 0.000 0.982 146 Q CA 1.208 56.946 55.803 -0.109 0.000 0.838 146 Q CB -0.294 28.401 28.738 -0.071 0.000 0.899 146 Q HN 0.352 nan 8.270 nan 0.000 0.423 147 I N 0.820 121.239 120.570 -0.251 0.000 2.163 147 I HA -0.206 3.963 4.170 -0.002 0.000 0.240 147 I C 2.123 177.984 176.117 -0.426 0.000 1.081 147 I CA 1.510 62.614 61.300 -0.326 0.000 1.353 147 I CB -0.776 36.961 38.000 -0.439 0.000 1.054 147 I HN 0.119 nan 8.210 nan 0.000 0.407 148 A N 0.451 122.899 122.820 -0.621 0.000 1.917 148 A HA -0.205 4.113 4.320 -0.002 0.000 0.219 148 A C 2.504 180.052 177.584 -0.059 0.000 1.182 148 A CA 2.252 54.092 52.037 -0.329 0.000 0.633 148 A CB -1.373 17.549 19.000 -0.130 0.000 0.819 148 A HN 0.544 nan 8.150 nan 0.000 0.448 149 A N -0.248 122.524 122.820 -0.081 0.000 1.902 149 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 149 A C 2.129 179.698 177.584 -0.026 0.000 1.181 149 A CA 1.562 53.579 52.037 -0.032 0.000 0.623 149 A CB -0.580 18.395 19.000 -0.041 0.000 0.818 149 A HN 0.514 nan 8.150 nan 0.000 0.443 150 I N -0.354 120.185 120.570 -0.052 0.000 2.252 150 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 150 I C 2.861 178.955 176.117 -0.037 0.000 1.102 150 I CA 0.997 62.257 61.300 -0.068 0.000 1.385 150 I CB -0.241 37.700 38.000 -0.098 0.000 1.064 150 I HN 0.347 nan 8.210 nan 0.000 0.414 151 A N 1.445 124.308 122.820 0.071 0.000 2.067 151 A HA -0.183 4.135 4.320 -0.002 0.000 0.219 151 A C 1.971 179.684 177.584 0.216 0.000 1.158 151 A CA 1.261 53.455 52.037 0.261 0.000 0.661 151 A CB -0.486 18.915 19.000 0.669 0.000 0.801 151 A HN 0.492 nan 8.150 nan 0.000 0.452 152 K N -0.141 120.344 120.400 0.141 0.000 2.589 152 K HA 0.091 4.410 4.320 -0.002 0.000 0.192 152 K C 0.906 177.546 176.600 0.067 0.000 1.029 152 K CA 0.838 57.195 56.287 0.117 0.000 1.031 152 K CB 0.107 32.663 32.500 0.092 0.000 0.821 152 K HN 0.306 nan 8.250 nan 0.000 0.502 153 K N 0.380 120.801 120.400 0.035 0.000 2.438 153 K HA 0.256 4.574 4.320 -0.002 0.000 0.206 153 K C -0.244 176.343 176.600 -0.022 0.000 1.081 153 K CA -0.073 56.213 56.287 -0.001 0.000 1.053 153 K CB 0.638 33.119 32.500 -0.030 0.000 0.908 153 K HN 0.091 nan 8.250 nan 0.000 0.556 154 L N 1.254 122.467 121.223 -0.017 0.000 2.313 154 L HA 0.406 4.745 4.340 -0.002 0.000 0.268 154 L C -0.362 176.543 176.870 0.058 0.000 1.010 154 L CA -1.007 53.793 54.840 -0.066 0.000 0.814 154 L CB 1.473 43.353 42.059 -0.298 0.000 1.304 154 L HN -0.180 nan 8.230 nan 0.000 0.441 155 K N -0.013 120.421 120.400 0.056 0.000 2.185 155 K HA 0.306 4.625 4.320 -0.002 0.000 0.240 155 K C 0.389 177.131 176.600 0.235 0.000 0.983 155 K CA -0.866 55.496 56.287 0.126 0.000 0.873 155 K CB 1.712 34.258 32.500 0.077 0.000 1.118 155 K HN 0.330 nan 8.250 nan 0.000 0.441 156 K N 1.061 121.614 120.400 0.254 0.000 2.074 156 K HA -0.243 4.075 4.320 -0.002 0.000 0.209 156 K C 1.689 178.468 176.600 0.298 0.000 1.048 156 K CA 1.982 58.460 56.287 0.318 0.000 0.926 156 K CB -0.247 32.334 32.500 0.136 0.000 0.713 156 K HN 0.680 nan 8.250 nan 0.000 0.444 157 A N 1.222 124.140 122.820 0.163 0.000 2.019 157 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 157 A C 1.553 179.197 177.584 0.100 0.000 1.164 157 A CA 1.825 53.930 52.037 0.113 0.000 0.644 157 A CB -0.447 18.591 19.000 0.064 0.000 0.805 157 A HN 0.422 nan 8.150 nan 0.000 0.449 158 D N -0.717 119.725 120.400 0.070 0.000 2.123 158 D HA -0.186 4.452 4.640 -0.002 0.000 0.196 158 D C 1.410 177.672 176.300 -0.064 0.000 0.992 158 D CA 1.028 55.001 54.000 -0.046 0.000 0.833 158 D CB -0.499 40.215 40.800 -0.143 0.000 0.954 158 D HN 0.740 nan 8.370 nan 0.000 0.455 159 W N 1.608 122.914 121.300 0.009 0.000 2.401 159 W HA -0.114 4.544 4.660 -0.002 0.000 0.264 159 W C 2.296 178.814 176.519 -0.001 0.000 1.209 159 W CA 0.897 58.249 57.345 0.012 0.000 1.170 159 W CB -0.398 29.079 29.460 0.028 0.000 1.134 159 W HN -0.032 nan 8.180 nan 0.000 0.587 160 A N -0.287 122.628 122.820 0.159 0.000 2.119 160 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 160 A C 1.946 179.539 177.584 0.015 0.000 1.153 160 A CA 0.965 53.056 52.037 0.089 0.000 0.692 160 A CB -0.204 18.831 19.000 0.059 0.000 0.799 160 A HN 0.116 nan 8.150 nan 0.000 0.458 161 K N -0.511 119.870 120.400 -0.032 0.000 2.353 161 K HA 0.238 4.556 4.320 -0.002 0.000 0.195 161 K C -0.331 176.184 176.600 -0.141 0.000 1.031 161 K CA 0.157 56.372 56.287 -0.119 0.000 1.079 161 K CB 0.668 33.096 32.500 -0.120 0.000 0.857 161 K HN 0.277 nan 8.250 nan 0.000 0.535 162 V N 1.902 121.773 119.914 -0.072 0.000 2.481 162 V HA 0.267 4.386 4.120 -0.002 0.000 0.286 162 V C -0.075 176.052 176.094 0.056 0.000 1.042 162 V CA -0.712 61.549 62.300 -0.064 0.000 0.928 162 V CB 2.002 33.700 31.823 -0.207 0.000 0.986 162 V HN -0.222 nan 8.190 nan 0.000 0.462 163 V N 5.573 125.520 119.914 0.054 0.000 2.588 163 V HA 0.513 4.631 4.120 -0.002 0.000 0.304 163 V C -0.555 175.606 176.094 0.111 0.000 1.042 163 V CA -0.578 61.794 62.300 0.121 0.000 0.877 163 V CB 2.006 33.933 31.823 0.173 0.000 0.996 163 V HN 0.573 nan 8.190 nan 0.000 0.425 164 I N 3.656 124.300 120.570 0.123 0.000 2.377 164 I HA 0.691 4.860 4.170 -0.002 0.000 0.293 164 I C 0.384 176.545 176.117 0.073 0.000 0.987 164 I CA -0.504 60.852 61.300 0.093 0.000 1.185 164 I CB 1.651 39.716 38.000 0.108 0.000 1.341 164 I HN 0.713 nan 8.210 nan 0.000 0.455 165 A N 6.677 129.534 122.820 0.062 0.000 2.291 165 A HA 0.419 4.738 4.320 -0.002 0.000 0.311 165 A C -1.071 176.541 177.584 0.046 0.000 1.224 165 A CA -0.525 51.552 52.037 0.066 0.000 0.821 165 A CB 0.406 19.439 19.000 0.055 0.000 1.172 165 A HN 0.583 nan 8.150 nan 0.000 0.494 166 Y N 2.295 122.559 120.300 -0.060 0.000 2.436 166 Y HA 0.376 4.925 4.550 -0.002 0.000 0.343 166 Y C 0.054 175.953 175.900 -0.002 0.000 1.008 166 Y CA -0.024 58.059 58.100 -0.030 0.000 1.241 166 Y CB 0.594 39.039 38.460 -0.025 0.000 1.153 166 Y HN 0.671 nan 8.280 nan 0.000 0.521 167 E N 9.080 128.859 120.200 -0.702 0.000 2.081 167 E HA 0.215 4.563 4.350 -0.002 0.000 0.276 167 E C -2.467 173.577 176.600 -0.927 0.000 0.950 167 E CA -2.321 53.657 56.400 -0.704 0.000 0.776 167 E CB 0.922 30.331 29.700 -0.486 0.000 1.094 167 E HN 0.473 nan 8.360 nan 0.000 0.402 168 P HA 0.005 nan 4.420 nan 0.000 0.244 168 P C 0.808 177.672 177.300 -0.727 0.000 1.769 168 P CA 0.061 62.768 63.100 -0.656 0.000 1.102 168 P CB 0.291 31.644 31.700 -0.578 0.000 1.937 169 V N 2.378 122.063 119.914 -0.383 0.000 2.490 169 V HA -0.187 3.932 4.120 -0.002 0.000 0.250 169 V C 2.246 178.237 176.094 -0.171 0.000 1.061 169 V CA 1.655 63.807 62.300 -0.247 0.000 1.064 169 V CB -1.331 30.401 31.823 -0.152 0.000 0.670 169 V HN 0.543 nan 8.190 nan 0.000 0.461 170 W N 1.100 122.384 121.300 -0.027 0.000 2.392 170 W HA -0.040 4.619 4.660 -0.002 0.000 0.279 170 W C 1.888 178.419 176.519 0.019 0.000 1.225 170 W CA 1.087 58.436 57.345 0.007 0.000 1.233 170 W CB -0.935 28.546 29.460 0.036 0.000 1.122 170 W HN 0.317 nan 8.180 nan 0.000 0.561 171 A N 0.574 122.997 122.820 -0.662 0.000 2.275 171 A HA 0.326 4.645 4.320 -0.002 0.000 0.212 171 A C 0.525 177.921 177.584 -0.314 0.000 1.201 171 A CA -0.109 51.585 52.037 -0.571 0.000 0.843 171 A CB -0.570 17.745 19.000 -1.143 0.000 0.873 171 A HN 0.191 nan 8.150 nan 0.000 0.492 172 I N -0.109 120.311 120.570 -0.250 0.000 2.328 172 I HA 0.452 4.620 4.170 -0.002 0.000 0.287 172 I C 1.317 177.389 176.117 -0.075 0.000 1.012 172 I CA 0.375 61.580 61.300 -0.158 0.000 1.195 172 I CB 1.268 39.162 38.000 -0.177 0.000 1.350 172 I HN 0.329 nan 8.210 nan 0.000 0.464 173 G N 3.775 112.549 108.800 -0.044 0.000 2.168 173 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.263 173 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.263 173 G C 0.854 175.756 174.900 0.003 0.000 0.977 173 G CA 0.920 46.014 45.100 -0.011 0.000 0.659 173 G HN 0.685 nan 8.290 nan 0.000 0.533 174 T N -3.750 110.806 114.554 0.004 0.000 3.022 174 T HA 0.481 4.829 4.350 -0.002 0.000 0.250 174 T C 2.265 176.990 174.700 0.042 0.000 1.060 174 T CA 1.707 63.826 62.100 0.032 0.000 1.013 174 T CB 0.645 69.551 68.868 0.062 0.000 0.982 174 T HN 2.109 nan 8.240 nan 0.000 0.508 175 G N 1.274 110.093 108.800 0.032 0.000 2.259 175 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 175 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 175 G C 0.116 175.048 174.900 0.053 0.000 1.001 175 G CA -0.154 44.970 45.100 0.039 0.000 0.627 175 G HN 0.611 nan 8.290 nan 0.000 0.501 176 K N 0.208 120.652 120.400 0.074 0.000 2.120 176 K HA 0.585 4.904 4.320 -0.002 0.000 0.245 176 K C -0.117 176.529 176.600 0.077 0.000 1.024 176 K CA 0.164 56.523 56.287 0.120 0.000 0.906 176 K CB 1.675 34.314 32.500 0.232 0.000 1.051 176 K HN 0.245 nan 8.250 nan 0.000 0.491 177 V N 0.515 120.509 119.914 0.133 0.000 2.623 177 V HA 0.410 4.529 4.120 -0.002 0.000 0.304 177 V C -0.644 175.563 176.094 0.188 0.000 1.054 177 V CA -1.216 61.142 62.300 0.097 0.000 0.882 177 V CB 1.541 33.419 31.823 0.092 0.000 1.002 177 V HN 0.861 nan 8.190 nan 0.000 0.424 178 A N 3.008 125.897 122.820 0.116 0.000 2.301 178 A HA 0.869 5.188 4.320 -0.002 0.000 0.312 178 A C 0.436 178.125 177.584 0.176 0.000 1.182 178 A CA -0.126 52.077 52.037 0.275 0.000 0.826 178 A CB 0.943 20.043 19.000 0.167 0.000 1.134 178 A HN 1.087 nan 8.150 nan 0.000 0.501 179 T N -0.044 114.616 114.554 0.176 0.000 2.923 179 T HA 0.568 4.916 4.350 -0.002 0.000 0.281 179 T C -2.150 172.558 174.700 0.014 0.000 0.995 179 T CA -1.736 60.408 62.100 0.074 0.000 0.985 179 T CB 1.119 70.028 68.868 0.069 0.000 1.114 179 T HN 0.230 nan 8.240 nan 0.000 0.548 180 P HA -0.085 nan 4.420 nan 0.000 0.215 180 P C 1.471 178.720 177.300 -0.086 0.000 1.153 180 P CA 1.117 64.154 63.100 -0.105 0.000 0.853 180 P CB -0.044 31.606 31.700 -0.083 0.000 0.788 181 Q N -0.370 119.408 119.800 -0.038 0.000 2.181 181 Q HA -0.175 4.163 4.340 -0.002 0.000 0.205 181 Q C 2.167 178.160 176.000 -0.012 0.000 0.980 181 Q CA 1.552 57.337 55.803 -0.030 0.000 0.862 181 Q CB -1.156 27.573 28.738 -0.014 0.000 0.905 181 Q HN 0.444 nan 8.270 nan 0.000 0.429 182 Q N -0.293 119.530 119.800 0.040 0.000 2.123 182 Q HA 0.040 4.379 4.340 -0.002 0.000 0.199 182 Q C 2.063 178.140 176.000 0.128 0.000 0.966 182 Q CA 1.019 56.886 55.803 0.107 0.000 0.845 182 Q CB -0.180 28.712 28.738 0.256 0.000 0.907 182 Q HN 0.452 nan 8.270 nan 0.000 0.439 183 A N 1.027 123.881 122.820 0.057 0.000 1.858 183 A HA -0.290 4.029 4.320 -0.002 0.000 0.216 183 A C 2.071 179.573 177.584 -0.136 0.000 1.190 183 A CA 1.787 53.815 52.037 -0.015 0.000 0.617 183 A CB -0.671 18.042 19.000 -0.477 0.000 0.827 183 A HN 0.289 nan 8.150 nan 0.000 0.443 184 Q N 0.301 119.991 119.800 -0.184 0.000 2.112 184 Q HA -0.220 4.118 4.340 -0.002 0.000 0.206 184 Q C 1.775 177.740 176.000 -0.058 0.000 0.987 184 Q CA 2.503 58.215 55.803 -0.152 0.000 0.858 184 Q CB -0.463 28.197 28.738 -0.131 0.000 0.905 184 Q HN 0.767 nan 8.270 nan 0.000 0.420 185 E N -0.423 119.751 120.200 -0.043 0.000 2.072 185 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 185 E C 1.939 178.503 176.600 -0.060 0.000 0.985 185 E CA 0.890 57.267 56.400 -0.038 0.000 0.801 185 E CB -0.260 29.420 29.700 -0.034 0.000 0.750 185 E HN 0.516 nan 8.360 nan 0.000 0.452 186 A N 1.341 124.090 122.820 -0.119 0.000 1.902 186 A HA -0.202 4.116 4.320 -0.002 0.000 0.217 186 A C 1.812 179.275 177.584 -0.202 0.000 1.181 186 A CA 1.330 53.172 52.037 -0.324 0.000 0.623 186 A CB -0.812 17.588 19.000 -1.001 0.000 0.818 186 A HN 0.315 nan 8.150 nan 0.000 0.443 187 H N -0.796 118.131 119.070 -0.239 0.000 2.353 187 H HA -0.065 4.489 4.556 -0.002 0.000 0.300 187 H C 2.555 177.851 175.328 -0.053 0.000 1.090 187 H CA 0.921 56.911 56.048 -0.097 0.000 1.327 187 H CB -0.008 29.739 29.762 -0.025 0.000 1.383 187 H HN 0.573 nan 8.280 nan 0.000 0.508 188 A N 1.287 124.153 122.820 0.077 0.000 1.930 188 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 188 A C 2.411 180.012 177.584 0.028 0.000 1.175 188 A CA 1.030 53.088 52.037 0.036 0.000 0.627 188 A CB -0.679 18.326 19.000 0.009 0.000 0.815 188 A HN 0.302 nan 8.150 nan 0.000 0.443 189 L N 0.021 121.251 121.223 0.012 0.000 2.013 189 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 189 L C 2.257 179.166 176.870 0.065 0.000 1.073 189 L CA 2.079 56.934 54.840 0.025 0.000 0.753 189 L CB -0.389 41.667 42.059 -0.006 0.000 0.890 189 L HN 0.442 nan 8.230 nan 0.000 0.432 190 I N -0.765 119.829 120.570 0.039 0.000 2.127 190 I HA -0.332 3.837 4.170 -0.002 0.000 0.241 190 I C 2.752 178.938 176.117 0.115 0.000 1.075 190 I CA 1.729 63.071 61.300 0.070 0.000 1.334 190 I CB -0.458 37.550 38.000 0.013 0.000 1.040 190 I HN 0.247 nan 8.210 nan 0.000 0.405 191 R N 0.872 121.411 120.500 0.065 0.000 2.096 191 R HA -0.205 4.134 4.340 -0.002 0.000 0.240 191 R C 2.449 178.774 176.300 0.040 0.000 1.139 191 R CA 2.237 58.364 56.100 0.045 0.000 0.952 191 R CB -0.207 30.109 30.300 0.026 0.000 0.854 191 R HN 0.435 nan 8.270 nan 0.000 0.436 192 S N -0.722 115.008 115.700 0.050 0.000 2.399 192 S HA -0.189 4.280 4.470 -0.002 0.000 0.231 192 S C 1.416 176.039 174.600 0.039 0.000 1.022 192 S CA 1.130 59.346 58.200 0.025 0.000 0.983 192 S CB -0.515 62.701 63.200 0.027 0.000 0.803 192 S HN 0.581 nan 8.310 nan 0.000 0.480 193 W N 2.368 123.635 121.300 -0.054 0.000 2.409 193 W HA -0.042 4.617 4.660 -0.002 0.000 0.299 193 W C 2.008 178.472 176.519 -0.092 0.000 1.203 193 W CA 0.843 58.157 57.345 -0.051 0.000 1.298 193 W CB -0.340 29.107 29.460 -0.022 0.000 1.127 193 W HN 0.025 nan 8.180 nan 0.000 0.528 194 V N 0.037 120.071 119.914 0.199 0.000 2.261 194 V HA -0.336 3.783 4.120 -0.002 0.000 0.246 194 V C 2.444 178.362 176.094 -0.293 0.000 1.047 194 V CA 2.227 64.475 62.300 -0.087 0.000 1.015 194 V CB -1.502 30.212 31.823 -0.182 0.000 0.642 194 V HN 0.313 nan 8.190 nan 0.000 0.446 195 S N -0.612 114.976 115.700 -0.186 0.000 2.402 195 S HA -0.252 4.217 4.470 -0.002 0.000 0.233 195 S C 2.250 176.719 174.600 -0.218 0.000 1.030 195 S CA 2.321 60.414 58.200 -0.178 0.000 1.003 195 S CB -0.335 62.800 63.200 -0.108 0.000 0.813 195 S HN 0.649 nan 8.310 nan 0.000 0.477 196 S N -0.165 115.371 115.700 -0.274 0.000 2.404 196 S HA 0.119 4.587 4.470 -0.002 0.000 0.223 196 S C 1.860 176.204 174.600 -0.426 0.000 1.040 196 S CA 0.398 58.410 58.200 -0.313 0.000 0.957 196 S CB -0.212 62.823 63.200 -0.274 0.000 0.826 196 S HN 0.435 nan 8.310 nan 0.000 0.491 197 K N 0.795 120.781 120.400 -0.691 0.000 2.202 197 K HA 0.214 4.533 4.320 -0.002 0.000 0.201 197 K C 1.924 178.243 176.600 -0.468 0.000 1.051 197 K CA 0.541 56.396 56.287 -0.720 0.000 0.977 197 K CB -0.213 31.487 32.500 -1.333 0.000 0.792 197 K HN 0.403 nan 8.250 nan 0.000 0.469 198 I N -0.292 119.993 120.570 -0.476 0.000 2.731 198 I HA 0.170 4.339 4.170 -0.002 0.000 0.235 198 I C 1.146 177.097 176.117 -0.276 0.000 1.064 198 I CA 0.677 61.760 61.300 -0.361 0.000 1.439 198 I CB -1.119 36.536 38.000 -0.574 0.000 1.255 198 I HN 0.067 nan 8.210 nan 0.000 0.446 199 G N -0.839 107.792 108.800 -0.282 0.000 2.442 199 G HA2 0.467 4.425 3.960 -0.002 0.000 0.296 199 G HA3 0.467 4.425 3.960 -0.002 0.000 0.296 199 G C 0.054 174.851 174.900 -0.172 0.000 1.564 199 G CA -0.008 44.977 45.100 -0.192 0.000 0.828 199 G HN 0.295 nan 8.290 nan 0.000 0.571 200 A N 0.191 122.936 122.820 -0.125 0.000 2.067 200 A HA 0.076 4.395 4.320 -0.002 0.000 0.219 200 A C 1.936 179.471 177.584 -0.082 0.000 1.158 200 A CA 2.371 54.349 52.037 -0.099 0.000 0.661 200 A CB -0.321 18.634 19.000 -0.075 0.000 0.801 200 A HN 0.751 nan 8.150 nan 0.000 0.452 201 D N -0.187 120.166 120.400 -0.078 0.000 2.137 201 D HA -0.075 4.563 4.640 -0.002 0.000 0.202 201 D C 1.779 178.044 176.300 -0.058 0.000 0.970 201 D CA 1.223 55.190 54.000 -0.054 0.000 0.837 201 D CB -1.009 39.767 40.800 -0.040 0.000 0.981 201 D HN 0.197 nan 8.370 nan 0.000 0.475 202 V N 1.674 121.527 119.914 -0.101 0.000 2.261 202 V HA -0.214 3.904 4.120 -0.002 0.000 0.246 202 V C 2.852 178.879 176.094 -0.113 0.000 1.047 202 V CA 1.948 64.176 62.300 -0.120 0.000 1.015 202 V CB -1.028 30.635 31.823 -0.267 0.000 0.642 202 V HN 0.346 nan 8.190 nan 0.000 0.446 203 A N 0.558 123.288 122.820 -0.151 0.000 1.896 203 A HA -0.248 4.070 4.320 -0.002 0.000 0.220 203 A C 2.360 179.915 177.584 -0.048 0.000 1.206 203 A CA 2.414 54.385 52.037 -0.110 0.000 0.647 203 A CB -1.395 17.538 19.000 -0.112 0.000 0.828 203 A HN 0.594 nan 8.150 nan 0.000 0.455 204 G N -1.619 107.158 108.800 -0.038 0.000 2.534 204 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.217 204 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.217 204 G C 1.377 176.280 174.900 0.005 0.000 1.128 204 G CA 0.897 45.988 45.100 -0.016 0.000 0.784 204 G HN 0.667 nan 8.290 nan 0.000 0.542 205 E N -1.019 119.186 120.200 0.009 0.000 2.276 205 E HA 0.145 4.494 4.350 -0.002 0.000 0.193 205 E C 0.443 177.080 176.600 0.061 0.000 0.983 205 E CA -0.624 55.797 56.400 0.036 0.000 0.861 205 E CB 0.155 29.878 29.700 0.039 0.000 0.817 205 E HN 0.262 nan 8.360 nan 0.000 0.485 206 L N 2.145 123.404 121.223 0.060 0.000 2.540 206 L HA -0.015 4.324 4.340 -0.002 0.000 0.276 206 L C -0.351 176.580 176.870 0.102 0.000 1.212 206 L CA 0.698 55.600 54.840 0.104 0.000 0.893 206 L CB 0.348 42.463 42.059 0.094 0.000 1.138 206 L HN -0.169 nan 8.230 nan 0.000 0.491 207 R N 5.491 126.066 120.500 0.125 0.000 2.312 207 R HA 0.612 4.951 4.340 -0.002 0.000 0.311 207 R C -0.941 175.428 176.300 0.116 0.000 1.004 207 R CA -0.075 56.096 56.100 0.119 0.000 0.902 207 R CB 0.874 31.254 30.300 0.133 0.000 1.073 207 R HN 0.592 nan 8.270 nan 0.000 0.457 208 I N 4.751 125.382 120.570 0.103 0.000 2.439 208 I HA 0.297 4.466 4.170 -0.002 0.000 0.285 208 I C -0.663 175.534 176.117 0.134 0.000 1.021 208 I CA -0.536 60.793 61.300 0.049 0.000 1.091 208 I CB 1.234 39.198 38.000 -0.059 0.000 1.242 208 I HN 0.293 nan 8.210 nan 0.000 0.439 209 L N 5.631 126.936 121.223 0.137 0.000 2.322 209 L HA 0.399 4.737 4.340 -0.002 0.000 0.279 209 L C -0.608 176.509 176.870 0.412 0.000 1.036 209 L CA -0.933 54.047 54.840 0.233 0.000 0.807 209 L CB 1.169 43.326 42.059 0.164 0.000 1.226 209 L HN 0.449 nan 8.230 nan 0.000 0.433 210 Y N 1.051 121.605 120.300 0.423 0.000 2.359 210 Y HA 0.357 4.906 4.550 -0.002 0.000 0.334 210 Y C 0.870 176.990 175.900 0.366 0.000 1.058 210 Y CA -0.749 57.664 58.100 0.521 0.000 1.244 210 Y CB 1.507 40.246 38.460 0.465 0.000 1.187 210 Y HN 0.591 nan 8.280 nan 0.000 0.510 211 G N 4.133 112.781 108.800 -0.253 0.000 3.605 211 G HA2 0.344 4.302 3.960 -0.002 0.000 0.277 211 G HA3 0.344 4.302 3.960 -0.002 0.000 0.277 211 G C 0.469 175.037 174.900 -0.553 0.000 1.093 211 G CA 0.168 45.092 45.100 -0.294 0.000 0.821 211 G HN 1.000 nan 8.290 nan 0.000 0.532 212 G N -0.004 108.077 108.800 -1.198 0.000 2.630 212 G HA2 0.392 4.350 3.960 -0.002 0.000 0.223 212 G HA3 0.392 4.350 3.960 -0.002 0.000 0.223 212 G C -0.050 174.672 174.900 -0.296 0.000 1.434 212 G CA -0.293 44.330 45.100 -0.796 0.000 1.057 212 G HN 0.139 nan 8.290 nan 0.000 0.570 213 S N -0.364 115.287 115.700 -0.081 0.000 2.430 213 S HA 0.346 4.815 4.470 -0.002 0.000 0.282 213 S C -0.221 174.433 174.600 0.090 0.000 1.186 213 S CA -0.300 57.907 58.200 0.011 0.000 1.060 213 S CB 0.216 63.419 63.200 0.007 0.000 0.966 213 S HN 0.860 nan 8.310 nan 0.000 0.501 214 V N 5.938 125.869 119.914 0.027 0.000 2.531 214 V HA 0.785 4.903 4.120 -0.002 0.000 0.301 214 V C -0.737 175.320 176.094 -0.062 0.000 1.034 214 V CA -0.785 61.491 62.300 -0.041 0.000 0.865 214 V CB 1.645 33.359 31.823 -0.182 0.000 0.995 214 V HN 0.926 nan 8.190 nan 0.000 0.424 215 N N 4.252 122.907 118.700 -0.076 0.000 2.966 215 N HA 0.645 5.384 4.740 -0.002 0.000 0.314 215 N C 0.956 176.419 175.510 -0.079 0.000 1.397 215 N CA -0.210 52.813 53.050 -0.046 0.000 0.776 215 N CB 1.283 39.762 38.487 -0.012 0.000 1.576 215 N HN 0.566 nan 8.380 nan 0.000 0.592 216 G N -0.938 107.838 108.800 -0.040 0.000 2.498 216 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.219 216 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.219 216 G C 0.853 175.728 174.900 -0.042 0.000 1.119 216 G CA 0.765 45.839 45.100 -0.045 0.000 0.766 216 G HN 0.482 nan 8.290 nan 0.000 0.552 217 K N 1.094 121.475 120.400 -0.032 0.000 2.128 217 K HA 0.022 4.340 4.320 -0.002 0.000 0.202 217 K C 2.045 178.629 176.600 -0.026 0.000 1.050 217 K CA 0.993 57.267 56.287 -0.021 0.000 0.966 217 K CB -0.176 32.319 32.500 -0.008 0.000 0.759 217 K HN 0.420 nan 8.250 nan 0.000 0.454 218 N N 0.621 119.298 118.700 -0.038 0.000 2.412 218 N HA 0.092 4.831 4.740 -0.002 0.000 0.184 218 N C 1.370 176.850 175.510 -0.051 0.000 1.101 218 N CA 0.768 53.798 53.050 -0.033 0.000 0.881 218 N CB -0.047 38.429 38.487 -0.018 0.000 0.969 218 N HN 0.054 nan 8.380 nan 0.000 0.459 219 A N 2.025 124.771 122.820 -0.124 0.000 1.873 219 A HA -0.200 4.118 4.320 -0.002 0.000 0.218 219 A C 2.344 179.996 177.584 0.113 0.000 1.193 219 A CA 1.671 53.582 52.037 -0.210 0.000 0.629 219 A CB -0.656 18.101 19.000 -0.406 0.000 0.826 219 A HN 0.363 nan 8.150 nan 0.000 0.447 220 R N -0.951 119.606 120.500 0.095 0.000 2.073 220 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 220 R C 2.563 178.948 176.300 0.142 0.000 1.134 220 R CA 1.984 58.172 56.100 0.147 0.000 0.952 220 R CB -0.970 29.372 30.300 0.071 0.000 0.850 220 R HN 0.754 nan 8.270 nan 0.000 0.433 221 T N -0.417 114.181 114.554 0.074 0.000 2.881 221 T HA -0.065 4.284 4.350 -0.002 0.000 0.270 221 T C 1.886 176.610 174.700 0.041 0.000 1.068 221 T CA 0.917 63.041 62.100 0.041 0.000 1.131 221 T CB -0.089 68.786 68.868 0.012 0.000 0.871 221 T HN 0.131 nan 8.240 nan 0.000 0.479 222 L N -1.232 120.049 121.223 0.096 0.000 2.095 222 L HA 0.156 4.495 4.340 -0.002 0.000 0.204 222 L C 2.507 179.473 176.870 0.160 0.000 1.080 222 L CA 1.009 55.906 54.840 0.095 0.000 0.759 222 L CB -0.497 41.676 42.059 0.191 0.000 0.914 222 L HN 0.208 nan 8.230 nan 0.000 0.439 223 Y N 1.097 121.523 120.300 0.211 0.000 2.315 223 Y HA -0.335 4.213 4.550 -0.002 0.000 0.288 223 Y C 2.707 178.609 175.900 0.004 0.000 1.154 223 Y CA 1.875 60.033 58.100 0.097 0.000 1.229 223 Y CB -0.278 38.268 38.460 0.145 0.000 0.980 223 Y HN 0.336 nan 8.280 nan 0.000 0.540 224 Q N 0.033 119.812 119.800 -0.036 0.000 2.364 224 Q HA -0.154 4.185 4.340 -0.002 0.000 0.209 224 Q C 0.024 175.931 176.000 -0.155 0.000 0.977 224 Q CA 0.740 56.488 55.803 -0.092 0.000 0.885 224 Q CB -0.150 28.580 28.738 -0.013 0.000 0.941 224 Q HN 0.347 nan 8.270 nan 0.000 0.464 225 Q N 1.342 121.035 119.800 -0.180 0.000 2.304 225 Q HA 0.068 4.407 4.340 -0.002 0.000 0.260 225 Q C 0.416 176.285 176.000 -0.218 0.000 0.965 225 Q CA 0.054 55.749 55.803 -0.180 0.000 0.898 225 Q CB 1.230 29.857 28.738 -0.187 0.000 1.196 225 Q HN 0.341 nan 8.270 nan 0.000 0.402 226 R N 2.592 122.997 120.500 -0.158 0.000 2.162 226 R HA -0.216 4.122 4.340 -0.002 0.000 0.245 226 R C 0.065 176.293 176.300 -0.120 0.000 1.129 226 R CA 2.131 58.151 56.100 -0.132 0.000 0.940 226 R CB 0.226 30.475 30.300 -0.084 0.000 0.875 226 R HN 0.635 nan 8.270 nan 0.000 0.437 227 D N 0.278 120.630 120.400 -0.081 0.000 2.370 227 D HA 0.069 4.708 4.640 -0.002 0.000 0.230 227 D C -0.596 175.744 176.300 0.067 0.000 1.143 227 D CA 0.133 54.134 54.000 0.003 0.000 0.834 227 D CB 0.583 41.425 40.800 0.070 0.000 0.944 227 D HN 0.001 nan 8.370 nan 0.000 0.504 228 V N 1.512 121.360 119.914 -0.110 0.000 2.364 228 V HA 0.148 4.267 4.120 -0.002 0.000 0.272 228 V C 0.584 176.594 176.094 -0.141 0.000 1.036 228 V CA -0.476 61.752 62.300 -0.119 0.000 0.880 228 V CB 1.084 32.755 31.823 -0.252 0.000 0.991 228 V HN 0.021 nan 8.190 nan 0.000 0.460 229 N N 3.482 122.215 118.700 0.056 0.000 2.275 229 N HA 0.533 5.272 4.740 -0.002 0.000 0.236 229 N C 0.420 175.991 175.510 0.102 0.000 1.154 229 N CA 0.326 53.456 53.050 0.133 0.000 0.866 229 N CB 1.134 39.689 38.487 0.113 0.000 1.093 229 N HN 0.936 nan 8.380 nan 0.000 0.515 230 G N -0.069 108.633 108.800 -0.163 0.000 2.346 230 G HA2 0.114 4.072 3.960 -0.002 0.000 0.294 230 G HA3 0.114 4.072 3.960 -0.002 0.000 0.294 230 G C -1.886 172.560 174.900 -0.758 0.000 1.294 230 G CA -1.051 43.723 45.100 -0.544 0.000 0.962 230 G HN 0.009 nan 8.290 nan 0.000 0.508 231 F N -1.136 118.914 119.950 0.167 0.000 2.620 231 F HA 0.798 5.324 4.527 -0.002 0.000 0.320 231 F C -0.125 175.757 175.800 0.136 0.000 1.069 231 F CA -1.059 57.052 58.000 0.185 0.000 0.953 231 F CB 2.166 41.256 39.000 0.149 0.000 1.322 231 F HN 0.478 nan 8.300 nan 0.000 0.479 232 L N 2.948 124.360 121.223 0.315 0.000 2.337 232 L HA 0.665 5.004 4.340 -0.002 0.000 0.269 232 L C -1.240 175.737 176.870 0.179 0.000 1.018 232 L CA -0.493 54.465 54.840 0.197 0.000 0.876 232 L CB 0.743 42.881 42.059 0.132 0.000 1.236 232 L HN 0.357 nan 8.230 nan 0.000 0.436 233 V N 4.982 125.020 119.914 0.207 0.000 2.432 233 V HA 0.635 4.753 4.120 -0.002 0.000 0.275 233 V C 1.054 177.223 176.094 0.125 0.000 1.043 233 V CA 0.097 62.505 62.300 0.180 0.000 0.925 233 V CB 0.618 32.614 31.823 0.289 0.000 0.985 233 V HN 0.800 nan 8.190 nan 0.000 0.466 234 G N 3.341 112.199 108.800 0.097 0.000 2.832 234 G HA2 0.256 4.215 3.960 -0.002 0.000 0.187 234 G HA3 0.256 4.215 3.960 -0.002 0.000 0.187 234 G C 1.393 176.353 174.900 0.100 0.000 1.817 234 G CA 0.484 45.635 45.100 0.086 0.000 0.896 234 G HN 0.920 nan 8.290 nan 0.000 0.453 235 G N 0.831 109.677 108.800 0.076 0.000 2.513 235 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.219 235 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.219 235 G C 1.957 176.911 174.900 0.090 0.000 1.160 235 G CA 1.937 47.078 45.100 0.068 0.000 0.767 235 G HN 0.892 nan 8.290 nan 0.000 0.571 236 A N 0.906 123.791 122.820 0.109 0.000 2.172 236 A HA 0.119 4.438 4.320 -0.002 0.000 0.216 236 A C 2.592 180.314 177.584 0.230 0.000 1.154 236 A CA 2.005 54.130 52.037 0.147 0.000 0.701 236 A CB -0.468 18.613 19.000 0.135 0.000 0.789 236 A HN 0.707 nan 8.150 nan 0.000 0.465 237 S N -0.653 115.173 115.700 0.209 0.000 2.428 237 S HA 0.003 4.472 4.470 -0.002 0.000 0.230 237 S C 1.208 175.968 174.600 0.268 0.000 1.014 237 S CA 0.697 58.988 58.200 0.152 0.000 0.957 237 S CB -0.243 62.952 63.200 -0.008 0.000 0.784 237 S HN 0.245 nan 8.310 nan 0.000 0.499 238 L N 1.433 122.747 121.223 0.150 0.000 2.645 238 L HA 0.425 4.764 4.340 -0.002 0.000 0.235 238 L C 0.153 177.018 176.870 -0.009 0.000 1.150 238 L CA 0.781 55.593 54.840 -0.047 0.000 0.911 238 L CB -1.539 40.438 42.059 -0.136 0.000 1.077 238 L HN 0.409 nan 8.230 nan 0.000 0.438 239 K N -0.718 119.753 120.400 0.120 0.000 2.435 239 K HA 0.410 4.729 4.320 -0.002 0.000 0.251 239 K C -1.809 174.927 176.600 0.227 0.000 0.954 239 K CA -1.778 54.577 56.287 0.114 0.000 0.820 239 K CB 1.319 33.878 32.500 0.098 0.000 1.292 239 K HN -0.417 nan 8.250 nan 0.000 0.436 240 P HA -0.226 nan 4.420 nan 0.000 0.222 240 P C 0.750 178.200 177.300 0.250 0.000 1.142 240 P CA 1.230 64.469 63.100 0.232 0.000 0.788 240 P CB 0.256 32.035 31.700 0.131 0.000 0.767 241 E N -1.234 119.087 120.200 0.201 0.000 2.333 241 E HA -0.188 4.160 4.350 -0.002 0.000 0.198 241 E C 1.554 178.265 176.600 0.185 0.000 1.007 241 E CA 0.248 56.740 56.400 0.153 0.000 0.845 241 E CB -0.587 29.180 29.700 0.112 0.000 0.766 241 E HN 0.112 nan 8.360 nan 0.000 0.507 242 F N 0.237 120.265 119.950 0.129 0.000 2.269 242 F HA -0.180 4.346 4.527 -0.002 0.000 0.301 242 F C 1.754 177.556 175.800 0.003 0.000 1.082 242 F CA 0.956 59.003 58.000 0.077 0.000 1.360 242 F CB -0.076 39.017 39.000 0.155 0.000 1.041 242 F HN -0.091 nan 8.300 nan 0.000 0.512 243 V N 0.341 120.311 119.914 0.093 0.000 2.407 243 V HA -0.290 3.828 4.120 -0.002 0.000 0.248 243 V C 1.975 178.020 176.094 -0.083 0.000 1.055 243 V CA 2.199 64.488 62.300 -0.018 0.000 1.049 243 V CB -0.661 31.232 31.823 0.116 0.000 0.662 243 V HN 0.285 nan 8.190 nan 0.000 0.455 244 D N -0.052 120.322 120.400 -0.043 0.000 2.219 244 D HA -0.062 4.576 4.640 -0.002 0.000 0.205 244 D C 2.057 178.285 176.300 -0.120 0.000 0.970 244 D CA 1.046 55.011 54.000 -0.059 0.000 0.851 244 D CB -0.039 40.743 40.800 -0.031 0.000 0.943 244 D HN 0.419 nan 8.370 nan 0.000 0.488 245 I N 0.751 121.202 120.570 -0.197 0.000 2.315 245 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 245 I C 2.367 178.321 176.117 -0.271 0.000 1.117 245 I CA 0.758 61.893 61.300 -0.276 0.000 1.404 245 I CB -0.162 37.646 38.000 -0.321 0.000 1.071 245 I HN -0.065 nan 8.210 nan 0.000 0.419 246 I N 0.609 120.933 120.570 -0.411 0.000 2.202 246 I HA -0.241 3.927 4.170 -0.002 0.000 0.242 246 I C 2.417 178.465 176.117 -0.114 0.000 1.091 246 I CA 1.261 62.357 61.300 -0.340 0.000 1.368 246 I CB -0.277 37.463 38.000 -0.433 0.000 1.058 246 I HN 0.050 nan 8.210 nan 0.000 0.410 247 K N 1.178 121.526 120.400 -0.086 0.000 2.209 247 K HA -0.031 4.287 4.320 -0.002 0.000 0.204 247 K C 1.848 178.375 176.600 -0.122 0.000 1.048 247 K CA 1.116 57.377 56.287 -0.043 0.000 0.940 247 K CB -0.343 32.133 32.500 -0.040 0.000 0.729 247 K HN 0.300 nan 8.250 nan 0.000 0.451 248 A N 0.254 123.015 122.820 -0.099 0.000 2.255 248 A HA -0.060 4.258 4.320 -0.002 0.000 0.206 248 A C 1.466 178.923 177.584 -0.213 0.000 1.193 248 A CA 1.465 53.462 52.037 -0.067 0.000 0.794 248 A CB -0.789 18.227 19.000 0.028 0.000 0.794 248 A HN 0.400 nan 8.150 nan 0.000 0.481 249 T N -3.643 110.661 114.554 -0.416 0.000 3.054 249 T HA 0.208 4.556 4.350 -0.002 0.000 0.255 249 T C 0.747 175.037 174.700 -0.684 0.000 1.035 249 T CA -0.292 61.242 62.100 -0.944 0.000 0.941 249 T CB -0.110 68.377 68.868 -0.634 0.000 1.026 249 T HN 0.483 nan 8.240 nan 0.000 0.533 250 Q N 0.000 119.428 119.800 -0.620 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 250 Q CA 0.000 55.406 55.803 -0.662 0.000 1.022 250 Q CB 0.000 28.502 28.738 -0.394 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481