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 2vtq_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 IKLADFGXXX DATA SEQUENCE XXXXXXXXXX XXVVTLWYRA 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.144 0.000 0.988 1 M CB 0.000 32.273 32.600 -0.544 0.000 1.302 2 E N 1.167 121.327 120.200 -0.067 0.000 2.339 2 E HA -0.172 4.176 4.350 -0.002 0.000 0.201 2 E C 0.625 177.163 176.600 -0.102 0.000 1.015 2 E CA 2.465 58.825 56.400 -0.066 0.000 0.841 2 E CB -1.102 28.561 29.700 -0.061 0.000 0.754 2 E HN 0.717 nan 8.360 nan 0.000 0.508 3 N N -0.833 117.763 118.700 -0.174 0.000 2.575 3 N HA 0.090 4.829 4.740 -0.002 0.000 0.192 3 N C -1.086 174.005 175.510 -0.700 0.000 1.200 3 N CA 0.279 53.065 53.050 -0.440 0.000 0.897 3 N CB 0.037 38.169 38.487 -0.590 0.000 0.990 3 N HN 0.131 nan 8.380 nan 0.000 0.449 4 F N -0.334 119.543 119.950 -0.122 0.000 2.578 4 F HA 0.303 4.828 4.527 -0.002 0.000 0.311 4 F C -0.082 175.652 175.800 -0.110 0.000 1.094 4 F CA -1.147 56.786 58.000 -0.112 0.000 0.923 4 F CB 1.573 40.497 39.000 -0.127 0.000 1.230 4 F HN -0.216 nan 8.300 nan 0.000 0.450 5 Q N 3.923 123.781 119.800 0.097 0.000 2.314 5 Q HA 0.344 4.683 4.340 -0.002 0.000 0.259 5 Q C -1.032 174.983 176.000 0.024 0.000 0.951 5 Q CA -0.756 55.063 55.803 0.027 0.000 0.909 5 Q CB 1.121 29.862 28.738 0.004 0.000 1.236 5 Q HN 0.621 nan 8.270 nan 0.000 0.444 6 K N 2.647 123.033 120.400 -0.023 0.000 2.368 6 K HA 0.096 4.415 4.320 -0.002 0.000 0.282 6 K C 0.338 176.951 176.600 0.022 0.000 1.035 6 K CA -0.320 55.950 56.287 -0.029 0.000 0.973 6 K CB 1.367 33.778 32.500 -0.149 0.000 0.957 6 K HN 0.482 nan 8.250 nan 0.000 0.474 7 V N 2.012 121.959 119.914 0.055 0.000 2.627 7 V HA -0.032 4.087 4.120 -0.002 0.000 0.239 7 V C 0.228 176.370 176.094 0.080 0.000 1.077 7 V CA 0.870 63.195 62.300 0.042 0.000 1.103 7 V CB -0.139 31.681 31.823 -0.004 0.000 0.802 7 V HN 0.952 nan 8.190 nan 0.000 0.482 8 E N -0.272 120.010 120.200 0.137 0.000 2.388 8 E HA 0.302 4.650 4.350 -0.002 0.000 0.282 8 E C -1.095 175.617 176.600 0.188 0.000 1.026 8 E CA -0.863 55.626 56.400 0.148 0.000 0.820 8 E CB 1.650 31.402 29.700 0.086 0.000 1.226 8 E HN 0.101 nan 8.360 nan 0.000 0.432 9 K N 2.781 123.247 120.400 0.109 0.000 2.416 9 K HA 0.127 4.446 4.320 -0.002 0.000 0.283 9 K C 0.957 177.499 176.600 -0.096 0.000 1.037 9 K CA 0.032 56.222 56.287 -0.161 0.000 0.995 9 K CB 0.360 32.732 32.500 -0.213 0.000 0.938 9 K HN 0.652 nan 8.250 nan 0.000 0.475 10 I N 0.502 120.997 120.570 -0.125 0.000 3.854 10 I HA 0.368 4.537 4.170 -0.002 0.000 0.312 10 I C 0.634 176.700 176.117 -0.085 0.000 1.273 10 I CA -0.283 60.989 61.300 -0.047 0.000 1.298 10 I CB 0.538 38.559 38.000 0.035 0.000 1.071 10 I HN 0.626 nan 8.210 nan 0.000 0.428 11 G N 1.044 109.756 108.800 -0.147 0.000 2.377 11 G HA2 0.289 4.247 3.960 -0.002 0.000 0.297 11 G HA3 0.289 4.247 3.960 -0.002 0.000 0.297 11 G C -1.469 173.346 174.900 -0.142 0.000 1.547 11 G CA -0.663 44.364 45.100 -0.123 0.000 0.833 11 G HN 0.193 nan 8.290 nan 0.000 0.583 12 E N -1.103 119.036 120.200 -0.103 0.000 3.029 12 E HA 0.792 5.141 4.350 -0.002 0.000 0.249 12 E C 0.495 177.061 176.600 -0.057 0.000 1.089 12 E CA -0.226 56.126 56.400 -0.081 0.000 1.089 12 E CB 1.681 31.342 29.700 -0.064 0.000 1.428 12 E HN 1.219 nan 8.360 nan 0.000 0.555 13 G N -1.031 107.744 108.800 -0.043 0.000 2.313 13 G HA2 0.079 4.037 3.960 -0.002 0.000 0.296 13 G HA3 0.079 4.037 3.960 -0.002 0.000 0.296 13 G C 0.293 175.162 174.900 -0.051 0.000 1.356 13 G CA -0.017 45.059 45.100 -0.040 0.000 0.833 13 G HN 0.423 nan 8.290 nan 0.000 0.552 14 T N -1.520 112.974 114.554 -0.099 0.000 2.701 14 T HA -0.084 4.265 4.350 -0.002 0.000 0.263 14 T C 1.854 176.455 174.700 -0.166 0.000 1.040 14 T CA 2.155 64.147 62.100 -0.180 0.000 1.147 14 T CB -0.401 68.283 68.868 -0.306 0.000 0.865 14 T HN 0.374 nan 8.240 nan 0.000 0.426 15 Y N 2.540 122.832 120.300 -0.013 0.000 2.060 15 Y HA 0.348 4.897 4.550 -0.002 0.000 0.276 15 Y C 2.103 177.998 175.900 -0.009 0.000 1.127 15 Y CA 0.818 58.913 58.100 -0.008 0.000 1.104 15 Y CB -0.896 37.563 38.460 -0.002 0.000 0.983 15 Y HN 0.561 nan 8.280 nan 0.000 0.483 16 G N -1.906 106.994 108.800 0.168 0.000 2.846 16 G HA2 0.526 4.484 3.960 -0.002 0.000 0.299 16 G HA3 0.526 4.484 3.960 -0.002 0.000 0.299 16 G C -1.794 173.140 174.900 0.056 0.000 1.242 16 G CA -0.388 44.770 45.100 0.097 0.000 0.800 16 G HN -0.083 nan 8.290 nan 0.000 0.538 17 V N -0.113 119.838 119.914 0.061 0.000 2.581 17 V HA 0.686 4.805 4.120 -0.002 0.000 0.303 17 V C -0.267 175.813 176.094 -0.023 0.000 1.041 17 V CA -0.805 61.480 62.300 -0.024 0.000 0.907 17 V CB 1.471 33.290 31.823 -0.008 0.000 0.994 17 V HN 0.519 nan 8.190 nan 0.000 0.442 18 V N 3.874 123.693 119.914 -0.159 0.000 2.417 18 V HA 0.525 4.644 4.120 -0.002 0.000 0.291 18 V C -1.038 174.920 176.094 -0.226 0.000 1.024 18 V CA -0.579 61.679 62.300 -0.070 0.000 0.861 18 V CB 1.239 33.044 31.823 -0.030 0.000 0.985 18 V HN 0.773 nan 8.190 nan 0.000 0.436 19 Y N 2.217 122.562 120.300 0.074 0.000 2.468 19 Y HA 0.493 5.042 4.550 -0.002 0.000 0.342 19 Y C 0.312 176.265 175.900 0.088 0.000 1.021 19 Y CA -0.885 57.256 58.100 0.068 0.000 1.079 19 Y CB 1.782 40.272 38.460 0.049 0.000 1.226 19 Y HN 0.478 nan 8.280 nan 0.000 0.460 20 K N 2.030 122.575 120.400 0.241 0.000 2.322 20 K HA 0.726 5.045 4.320 -0.002 0.000 0.283 20 K C -0.989 175.659 176.600 0.080 0.000 1.042 20 K CA -0.092 56.278 56.287 0.139 0.000 0.958 20 K CB 0.370 32.887 32.500 0.028 0.000 0.984 20 K HN 0.828 nan 8.250 nan 0.000 0.473 21 A N 4.142 126.975 122.820 0.023 0.000 2.566 21 A HA 0.566 4.885 4.320 -0.002 0.000 0.292 21 A C -1.434 176.177 177.584 0.043 0.000 1.112 21 A CA -0.888 51.171 52.037 0.037 0.000 0.707 21 A CB 1.553 20.569 19.000 0.026 0.000 1.302 21 A HN 0.803 nan 8.150 nan 0.000 0.409 22 R N 1.311 121.866 120.500 0.091 0.000 2.480 22 R HA 0.265 4.603 4.340 -0.002 0.000 0.306 22 R C -0.798 175.592 176.300 0.151 0.000 0.958 22 R CA -0.684 55.469 56.100 0.087 0.000 0.861 22 R CB 0.964 31.271 30.300 0.011 0.000 1.171 22 R HN 0.838 nan 8.270 nan 0.000 0.445 23 N N 3.724 122.512 118.700 0.147 0.000 2.418 23 N HA -0.081 4.658 4.740 -0.002 0.000 0.277 23 N C 0.376 175.788 175.510 -0.163 0.000 1.317 23 N CA 0.661 53.655 53.050 -0.093 0.000 0.922 23 N CB 0.922 39.367 38.487 -0.070 0.000 1.194 23 N HN 0.637 nan 8.380 nan 0.000 0.485 24 K N 2.467 122.719 120.400 -0.246 0.000 2.218 24 K HA -0.190 4.129 4.320 -0.002 0.000 0.205 24 K C 1.630 178.145 176.600 -0.142 0.000 1.046 24 K CA 1.560 57.749 56.287 -0.164 0.000 0.933 24 K CB 0.117 32.510 32.500 -0.178 0.000 0.728 24 K HN 0.652 nan 8.250 nan 0.000 0.454 25 L N -2.286 118.831 121.223 -0.176 0.000 2.265 25 L HA 0.084 4.423 4.340 -0.002 0.000 0.195 25 L C 2.212 179.028 176.870 -0.089 0.000 1.083 25 L CA 1.400 56.165 54.840 -0.125 0.000 0.798 25 L CB -1.259 40.717 42.059 -0.138 0.000 0.989 25 L HN -0.012 nan 8.230 nan 0.000 0.472 26 T N -3.040 111.460 114.554 -0.090 0.000 2.915 26 T HA 0.205 4.553 4.350 -0.002 0.000 0.269 26 T C 1.756 176.437 174.700 -0.031 0.000 1.071 26 T CA 1.068 63.138 62.100 -0.049 0.000 1.132 26 T CB -0.721 68.127 68.868 -0.034 0.000 0.878 26 T HN 1.084 nan 8.240 nan 0.000 0.479 27 G N 0.990 109.769 108.800 -0.035 0.000 2.199 27 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.254 27 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.254 27 G C -0.100 174.801 174.900 0.001 0.000 0.982 27 G CA 0.285 45.374 45.100 -0.018 0.000 0.632 27 G HN 0.852 nan 8.290 nan 0.000 0.529 28 E N 0.721 120.931 120.200 0.017 0.000 2.465 28 E HA 0.330 4.679 4.350 -0.002 0.000 0.260 28 E C 0.730 177.361 176.600 0.051 0.000 0.980 28 E CA 0.278 56.703 56.400 0.043 0.000 0.927 28 E CB 0.792 30.532 29.700 0.067 0.000 0.934 28 E HN 0.905 nan 8.360 nan 0.000 0.459 29 V N 4.778 124.703 119.914 0.018 0.000 2.439 29 V HA 0.609 4.728 4.120 -0.002 0.000 0.282 29 V C -0.319 175.784 176.094 0.015 0.000 1.039 29 V CA -0.259 62.012 62.300 -0.048 0.000 0.913 29 V CB 1.106 32.808 31.823 -0.202 0.000 0.983 29 V HN 0.486 nan 8.190 nan 0.000 0.460 30 V N 2.796 122.735 119.914 0.041 0.000 3.160 30 V HA 1.026 5.145 4.120 -0.002 0.000 0.310 30 V C 0.006 176.228 176.094 0.214 0.000 1.181 30 V CA -0.559 61.831 62.300 0.151 0.000 1.047 30 V CB 1.430 33.309 31.823 0.095 0.000 1.068 30 V HN 1.680 nan 8.190 nan 0.000 0.441 31 A N 1.922 124.913 122.820 0.284 0.000 2.276 31 A HA 0.835 5.154 4.320 -0.002 0.000 0.316 31 A C -0.917 176.788 177.584 0.202 0.000 1.229 31 A CA -0.454 51.753 52.037 0.282 0.000 0.851 31 A CB 0.880 20.032 19.000 0.252 0.000 1.165 31 A HN 1.326 nan 8.150 nan 0.000 0.513 32 L N 2.673 123.990 121.223 0.157 0.000 2.294 32 L HA 0.443 4.781 4.340 -0.002 0.000 0.283 32 L C 0.094 177.101 176.870 0.228 0.000 1.015 32 L CA -0.162 54.727 54.840 0.081 0.000 0.831 32 L CB 1.044 43.059 42.059 -0.072 0.000 1.217 32 L HN 0.672 nan 8.230 nan 0.000 0.420 33 K N 5.047 125.583 120.400 0.226 0.000 2.248 33 K HA 0.381 4.699 4.320 -0.002 0.000 0.281 33 K C -0.817 175.896 176.600 0.188 0.000 1.054 33 K CA -0.474 55.952 56.287 0.232 0.000 0.903 33 K CB 0.616 33.285 32.500 0.281 0.000 1.077 33 K HN 0.517 nan 8.250 nan 0.000 0.474 34 K N 5.385 125.902 120.400 0.197 0.000 2.234 34 K HA 0.332 4.651 4.320 -0.002 0.000 0.277 34 K C -0.337 176.257 176.600 -0.010 0.000 1.038 34 K CA -0.619 55.707 56.287 0.065 0.000 0.888 34 K CB 1.108 33.718 32.500 0.183 0.000 1.091 34 K HN 0.454 nan 8.250 nan 0.000 0.467 35 I N 4.006 124.501 120.570 -0.126 0.000 2.321 35 I HA 0.239 4.408 4.170 -0.002 0.000 0.291 35 I C 0.833 176.902 176.117 -0.080 0.000 0.998 35 I CA -0.698 60.562 61.300 -0.067 0.000 1.227 35 I CB 0.956 38.903 38.000 -0.088 0.000 1.368 35 I HN 0.557 nan 8.210 nan 0.000 0.466 47 T N 0.334 114.880 114.554 -0.014 0.000 3.014 47 T HA 0.443 4.792 4.350 -0.002 0.000 0.263 47 T C 1.923 176.609 174.700 -0.023 0.000 1.078 47 T CA 1.156 63.249 62.100 -0.012 0.000 1.135 47 T CB -0.368 68.498 68.868 -0.003 0.000 0.895 47 T HN 0.801 nan 8.240 nan 0.000 0.480 48 A N 1.976 124.773 122.820 -0.038 0.000 1.930 48 A HA 0.169 4.488 4.320 -0.002 0.000 0.217 48 A C 2.272 179.812 177.584 -0.074 0.000 1.175 48 A CA 1.367 53.369 52.037 -0.058 0.000 0.627 48 A CB -0.773 18.182 19.000 -0.075 0.000 0.815 48 A HN 0.698 nan 8.150 nan 0.000 0.443 49 I N -1.089 119.432 120.570 -0.083 0.000 2.361 49 I HA -0.152 4.017 4.170 -0.002 0.000 0.251 49 I C 1.993 178.087 176.117 -0.038 0.000 1.133 49 I CA 1.653 62.906 61.300 -0.078 0.000 1.413 49 I CB -0.311 37.642 38.000 -0.078 0.000 1.073 49 I HN 0.173 nan 8.210 nan 0.000 0.424 50 R N 0.294 120.779 120.500 -0.025 0.000 2.119 50 R HA 0.025 4.364 4.340 -0.002 0.000 0.222 50 R C 1.894 178.186 176.300 -0.014 0.000 1.088 50 R CA 0.956 57.049 56.100 -0.013 0.000 0.984 50 R CB -0.164 30.133 30.300 -0.006 0.000 0.884 50 R HN 0.401 nan 8.270 nan 0.000 0.447 51 E N 0.397 120.584 120.200 -0.020 0.000 2.299 51 E HA -0.037 4.312 4.350 -0.002 0.000 0.193 51 E C 1.830 178.417 176.600 -0.021 0.000 0.998 51 E CA 0.494 56.883 56.400 -0.018 0.000 0.851 51 E CB 0.125 29.814 29.700 -0.017 0.000 0.795 51 E HN 0.195 nan 8.360 nan 0.000 0.492 52 I N 1.149 121.701 120.570 -0.031 0.000 2.252 52 I HA -0.141 4.028 4.170 -0.002 0.000 0.245 52 I C 1.921 178.028 176.117 -0.016 0.000 1.102 52 I CA 1.064 62.346 61.300 -0.029 0.000 1.385 52 I CB -1.076 36.891 38.000 -0.055 0.000 1.064 52 I HN -0.071 nan 8.210 nan 0.000 0.414 53 S N 0.744 116.435 115.700 -0.015 0.000 2.481 53 S HA 0.032 4.501 4.470 -0.002 0.000 0.231 53 S C 2.008 176.607 174.600 -0.001 0.000 0.996 53 S CA 0.579 58.776 58.200 -0.006 0.000 0.942 53 S CB -0.113 63.086 63.200 -0.001 0.000 0.768 53 S HN 0.381 nan 8.310 nan 0.000 0.520 54 L N 0.474 121.694 121.223 -0.005 0.000 2.179 54 L HA 0.047 4.386 4.340 -0.002 0.000 0.208 54 L C 2.044 178.906 176.870 -0.013 0.000 1.096 54 L CA 0.787 55.623 54.840 -0.006 0.000 0.779 54 L CB -0.562 41.490 42.059 -0.011 0.000 0.922 54 L HN 0.289 nan 8.230 nan 0.000 0.443 55 L N 0.051 121.268 121.223 -0.010 0.000 2.141 55 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 55 L C 2.538 179.422 176.870 0.024 0.000 1.094 55 L CA 1.231 56.070 54.840 -0.002 0.000 0.763 55 L CB -0.324 41.764 42.059 0.048 0.000 0.908 55 L HN 0.205 nan 8.230 nan 0.000 0.437 56 K N -0.075 120.337 120.400 0.020 0.000 2.280 56 K HA -0.173 4.145 4.320 -0.002 0.000 0.202 56 K C 1.545 178.162 176.600 0.028 0.000 1.047 56 K CA 1.096 57.397 56.287 0.023 0.000 0.942 56 K CB -0.021 32.483 32.500 0.007 0.000 0.739 56 K HN 0.446 nan 8.250 nan 0.000 0.457 57 E N 0.319 120.532 120.200 0.022 0.000 2.447 57 E HA -0.024 4.325 4.350 -0.002 0.000 0.195 57 E C -0.054 176.571 176.600 0.041 0.000 1.028 57 E CA -0.112 56.308 56.400 0.032 0.000 0.876 57 E CB 0.295 30.014 29.700 0.032 0.000 0.885 57 E HN 0.013 nan 8.360 nan 0.000 0.500 58 L N 2.840 124.076 121.223 0.023 0.000 2.391 58 L HA 0.115 4.454 4.340 -0.002 0.000 0.249 58 L C -0.920 176.026 176.870 0.127 0.000 1.308 58 L CA 0.059 54.933 54.840 0.057 0.000 1.209 58 L CB -0.450 41.562 42.059 -0.080 0.000 1.401 58 L HN -0.129 nan 8.230 nan 0.000 0.416 59 N N 2.314 121.067 118.700 0.089 0.000 2.426 59 N HA 0.358 5.096 4.740 -0.002 0.000 0.275 59 N C -1.079 174.242 175.510 -0.315 0.000 1.019 59 N CA -0.343 52.680 53.050 -0.045 0.000 0.941 59 N CB 1.162 39.635 38.487 -0.024 0.000 1.123 59 N HN 0.529 nan 8.380 nan 0.000 0.486 60 H N 0.945 119.775 119.070 -0.400 0.000 3.079 60 H HA 0.264 4.819 4.556 -0.002 0.000 0.356 60 H C -2.069 173.104 175.328 -0.257 0.000 1.221 60 H CA -1.093 54.619 56.048 -0.560 0.000 1.185 60 H CB 2.117 31.342 29.762 -0.894 0.000 1.882 60 H HN 0.235 nan 8.280 nan 0.000 0.543 61 P HA -0.063 nan 4.420 nan 0.000 0.225 61 P C -0.262 177.024 177.300 -0.022 0.000 1.148 61 P CA 1.066 64.029 63.100 -0.228 0.000 0.779 61 P CB 0.250 31.773 31.700 -0.296 0.000 0.780 62 N N -0.598 118.243 118.700 0.235 0.000 2.279 62 N HA 0.243 4.982 4.740 -0.002 0.000 0.226 62 N C -0.052 175.551 175.510 0.155 0.000 1.126 62 N CA -0.089 53.071 53.050 0.183 0.000 0.846 62 N CB 0.200 38.793 38.487 0.175 0.000 1.050 62 N HN 0.155 nan 8.380 nan 0.000 0.502 63 I N 0.688 121.361 120.570 0.172 0.000 2.447 63 I HA 0.170 4.339 4.170 -0.002 0.000 0.287 63 I C -0.199 176.030 176.117 0.186 0.000 1.023 63 I CA -1.119 60.333 61.300 0.253 0.000 1.083 63 I CB 2.224 40.391 38.000 0.278 0.000 1.245 63 I HN -0.167 nan 8.210 nan 0.000 0.434 64 V N 7.667 127.655 119.914 0.124 0.000 2.584 64 V HA -0.060 4.059 4.120 -0.002 0.000 0.303 64 V C 0.638 176.862 176.094 0.217 0.000 1.035 64 V CA 0.445 62.782 62.300 0.062 0.000 1.172 64 V CB 0.444 32.182 31.823 -0.142 0.000 0.896 64 V HN 0.678 nan 8.190 nan 0.000 0.486 65 K N 5.995 126.508 120.400 0.188 0.000 2.378 65 K HA 0.133 4.452 4.320 -0.002 0.000 0.288 65 K C -0.441 176.333 176.600 0.290 0.000 1.057 65 K CA -0.657 55.751 56.287 0.201 0.000 0.971 65 K CB 0.584 33.152 32.500 0.114 0.000 0.975 65 K HN 0.664 nan 8.250 nan 0.000 0.475 66 L N 7.130 128.512 121.223 0.266 0.000 2.407 66 L HA 0.053 4.392 4.340 -0.002 0.000 0.282 66 L C 0.746 177.599 176.870 -0.028 0.000 1.110 66 L CA 0.511 55.378 54.840 0.045 0.000 0.863 66 L CB 0.179 42.258 42.059 0.033 0.000 1.207 66 L HN 0.759 nan 8.230 nan 0.000 0.454 67 L N 3.177 124.359 121.223 -0.068 0.000 2.095 67 L HA 0.158 4.497 4.340 -0.002 0.000 0.204 67 L C 0.214 177.065 176.870 -0.032 0.000 1.080 67 L CA 0.699 55.529 54.840 -0.016 0.000 0.759 67 L CB -0.143 41.927 42.059 0.019 0.000 0.914 67 L HN 0.603 nan 8.230 nan 0.000 0.439 68 D N -1.615 118.731 120.400 -0.090 0.000 2.623 68 D HA 0.300 4.939 4.640 -0.002 0.000 0.241 68 D C -1.482 174.756 176.300 -0.104 0.000 1.241 68 D CA -0.258 53.711 54.000 -0.051 0.000 0.788 68 D CB 3.562 44.376 40.800 0.024 0.000 1.413 68 D HN -0.309 nan 8.370 nan 0.000 0.429 69 V N 1.983 121.871 119.914 -0.044 0.000 2.407 69 V HA 0.473 4.591 4.120 -0.002 0.000 0.291 69 V C -0.995 175.128 176.094 0.048 0.000 1.018 69 V CA -0.408 61.874 62.300 -0.030 0.000 0.842 69 V CB 0.957 32.760 31.823 -0.033 0.000 0.996 69 V HN 0.424 nan 8.190 nan 0.000 0.426 70 I N 7.364 127.995 120.570 0.101 0.000 2.371 70 I HA 0.394 4.563 4.170 -0.002 0.000 0.282 70 I C -0.053 176.221 176.117 0.262 0.000 1.031 70 I CA -0.373 61.035 61.300 0.179 0.000 1.180 70 I CB 0.886 39.007 38.000 0.201 0.000 1.336 70 I HN 0.657 nan 8.210 nan 0.000 0.467 71 H N 6.690 125.811 119.070 0.084 0.000 2.690 71 H HA 0.419 4.974 4.556 -0.002 0.000 0.289 71 H C -0.713 174.662 175.328 0.079 0.000 1.089 71 H CA -0.420 55.664 56.048 0.061 0.000 1.299 71 H CB 0.712 30.488 29.762 0.024 0.000 1.405 71 H HN 0.656 nan 8.280 nan 0.000 0.463 72 T N 1.170 115.822 114.554 0.164 0.000 2.903 72 T HA 0.123 4.472 4.350 -0.002 0.000 0.299 72 T C -0.198 174.530 174.700 0.047 0.000 1.093 72 T CA -1.090 61.031 62.100 0.035 0.000 1.002 72 T CB 1.556 70.506 68.868 0.137 0.000 1.127 72 T HN 0.743 nan 8.240 nan 0.000 0.488 73 E N 1.680 121.871 120.200 -0.015 0.000 1.745 73 E HA -0.356 3.993 4.350 -0.002 0.000 0.166 73 E C -0.119 176.509 176.600 0.047 0.000 1.247 73 E CA 0.623 57.030 56.400 0.012 0.000 0.566 73 E CB -2.012 27.705 29.700 0.029 0.000 1.034 73 E HN 0.724 nan 8.360 nan 0.000 0.278 74 N N -0.855 117.893 118.700 0.079 0.000 2.815 74 N HA -0.166 4.572 4.740 -0.002 0.000 0.247 74 N C -0.966 174.580 175.510 0.060 0.000 1.030 74 N CA 1.846 54.959 53.050 0.105 0.000 0.881 74 N CB -0.325 38.197 38.487 0.058 0.000 1.134 74 N HN 0.480 nan 8.380 nan 0.000 0.582 75 K N 0.447 120.877 120.400 0.050 0.000 2.203 75 K HA 0.517 4.836 4.320 -0.002 0.000 0.251 75 K C -0.281 176.242 176.600 -0.128 0.000 0.944 75 K CA -0.560 55.655 56.287 -0.120 0.000 0.829 75 K CB 2.281 34.673 32.500 -0.181 0.000 1.125 75 K HN 0.074 nan 8.250 nan 0.000 0.430 76 L N 3.404 124.431 121.223 -0.326 0.000 2.381 76 L HA 0.426 4.764 4.340 -0.002 0.000 0.274 76 L C -1.551 175.079 176.870 -0.400 0.000 0.988 76 L CA -0.894 53.809 54.840 -0.228 0.000 0.824 76 L CB 0.994 42.941 42.059 -0.186 0.000 1.263 76 L HN 0.568 nan 8.230 nan 0.000 0.410 77 Y N 4.753 125.050 120.300 -0.005 0.000 2.341 77 Y HA 0.461 5.009 4.550 -0.002 0.000 0.338 77 Y C -0.159 175.673 175.900 -0.114 0.000 0.965 77 Y CA -0.681 57.389 58.100 -0.050 0.000 1.108 77 Y CB 1.765 40.183 38.460 -0.069 0.000 1.180 77 Y HN 0.328 nan 8.280 nan 0.000 0.458 78 L N 4.721 125.934 121.223 -0.017 0.000 2.272 78 L HA 0.537 4.875 4.340 -0.002 0.000 0.289 78 L C -0.763 175.876 176.870 -0.386 0.000 1.032 78 L CA -1.057 53.630 54.840 -0.256 0.000 0.810 78 L CB 1.122 43.018 42.059 -0.272 0.000 1.205 78 L HN 0.354 nan 8.230 nan 0.000 0.422 79 V N 3.986 123.626 119.914 -0.457 0.000 2.364 79 V HA 0.380 4.499 4.120 -0.002 0.000 0.272 79 V C -0.205 175.641 176.094 -0.413 0.000 1.036 79 V CA -0.226 61.861 62.300 -0.355 0.000 0.880 79 V CB 0.779 32.455 31.823 -0.246 0.000 0.991 79 V HN 0.371 nan 8.190 nan 0.000 0.460 80 F N 2.174 122.123 119.950 -0.002 0.000 2.523 80 F HA 0.463 4.988 4.527 -0.002 0.000 0.329 80 F C 0.724 176.550 175.800 0.044 0.000 1.061 80 F CA -1.128 56.884 58.000 0.020 0.000 0.967 80 F CB 1.257 40.257 39.000 -0.000 0.000 1.218 80 F HN 0.630 nan 8.300 nan 0.000 0.480 81 E N 1.613 121.969 120.200 0.261 0.000 2.413 81 E HA 0.028 4.376 4.350 -0.002 0.000 0.263 81 E C -1.228 175.474 176.600 0.171 0.000 1.015 81 E CA -0.263 56.246 56.400 0.182 0.000 0.916 81 E CB 0.636 30.413 29.700 0.128 0.000 0.947 81 E HN 0.525 nan 8.360 nan 0.000 0.440 82 F N 3.697 123.658 119.950 0.018 0.000 2.396 82 F HA 0.380 4.906 4.527 -0.002 0.000 0.343 82 F C -1.151 174.594 175.800 -0.093 0.000 1.104 82 F CA -0.652 57.316 58.000 -0.055 0.000 1.161 82 F CB 0.615 39.555 39.000 -0.100 0.000 1.146 82 F HN 0.414 nan 8.300 nan 0.000 0.522 83 L N 5.552 126.253 121.223 -0.871 0.000 2.341 83 L HA 0.330 4.669 4.340 -0.002 0.000 0.267 83 L C 0.264 176.544 176.870 -0.983 0.000 1.009 83 L CA -0.462 54.002 54.840 -0.627 0.000 0.819 83 L CB 1.863 43.727 42.059 -0.324 0.000 1.323 83 L HN 0.626 nan 8.230 nan 0.000 0.425 84 H N -0.831 118.008 119.070 -0.386 0.000 2.512 84 H HA 0.146 4.701 4.556 -0.002 0.000 0.279 84 H C -0.015 175.217 175.328 -0.160 0.000 0.999 84 H CA 0.497 56.431 56.048 -0.191 0.000 1.283 84 H CB 0.369 30.164 29.762 0.055 0.000 1.421 84 H HN 0.434 nan 8.280 nan 0.000 0.554 85 Q N 0.822 120.566 119.800 -0.093 0.000 2.416 85 Q HA 0.263 4.602 4.340 -0.002 0.000 0.281 85 Q C -1.776 174.143 176.000 -0.136 0.000 1.067 85 Q CA -0.970 54.791 55.803 -0.071 0.000 0.809 85 Q CB 1.889 30.611 28.738 -0.027 0.000 1.418 85 Q HN 0.278 nan 8.270 nan 0.000 0.411 86 D N 0.883 121.226 120.400 -0.095 0.000 2.340 86 D HA 0.265 4.904 4.640 -0.002 0.000 0.243 86 D C 0.281 176.557 176.300 -0.039 0.000 0.988 86 D CA -0.767 53.165 54.000 -0.114 0.000 0.959 86 D CB 0.848 41.575 40.800 -0.121 0.000 1.226 86 D HN 0.466 nan 8.370 nan 0.000 0.509 87 L N 0.585 121.768 121.223 -0.066 0.000 2.141 87 L HA -0.013 4.326 4.340 -0.002 0.000 0.209 87 L C 2.014 178.933 176.870 0.081 0.000 1.094 87 L CA 1.755 56.612 54.840 0.028 0.000 0.763 87 L CB -0.771 41.257 42.059 -0.053 0.000 0.908 87 L HN 0.618 nan 8.230 nan 0.000 0.437 88 K N 0.167 120.575 120.400 0.013 0.000 2.009 88 K HA -0.205 4.113 4.320 -0.002 0.000 0.210 88 K C 1.996 178.630 176.600 0.056 0.000 1.049 88 K CA 1.945 58.248 56.287 0.026 0.000 0.929 88 K CB -0.186 32.305 32.500 -0.015 0.000 0.714 88 K HN 0.317 nan 8.250 nan 0.000 0.440 89 K N -0.709 119.726 120.400 0.059 0.000 2.097 89 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 89 K C 2.129 178.812 176.600 0.139 0.000 1.049 89 K CA 1.371 57.706 56.287 0.080 0.000 0.933 89 K CB -0.347 32.194 32.500 0.068 0.000 0.717 89 K HN 0.134 nan 8.250 nan 0.000 0.442 90 F N 2.092 122.048 119.950 0.011 0.000 2.134 90 F HA -0.121 4.404 4.527 -0.002 0.000 0.299 90 F C 2.053 177.876 175.800 0.039 0.000 1.097 90 F CA 1.337 59.356 58.000 0.031 0.000 1.264 90 F CB -0.185 38.840 39.000 0.041 0.000 1.001 90 F HN -0.086 nan 8.300 nan 0.000 0.479 91 M N -0.197 119.405 119.600 0.003 0.000 2.065 91 M HA -0.240 4.239 4.480 -0.002 0.000 0.259 91 M C 1.895 178.139 176.300 -0.093 0.000 1.069 91 M CA 1.992 57.241 55.300 -0.086 0.000 1.110 91 M CB -0.886 31.729 32.600 0.024 0.000 1.328 91 M HN -0.007 nan 8.290 nan 0.000 0.405 92 D N 0.855 121.242 120.400 -0.021 0.000 2.133 92 D HA -0.166 4.473 4.640 -0.002 0.000 0.192 92 D C 1.960 178.238 176.300 -0.036 0.000 1.001 92 D CA 1.977 55.971 54.000 -0.010 0.000 0.844 92 D CB -0.295 40.517 40.800 0.019 0.000 0.944 92 D HN 0.406 nan 8.370 nan 0.000 0.447 93 A N -0.034 122.760 122.820 -0.044 0.000 2.067 93 A HA -0.053 4.266 4.320 -0.002 0.000 0.219 93 A C 2.056 179.576 177.584 -0.107 0.000 1.158 93 A CA 1.188 53.201 52.037 -0.040 0.000 0.661 93 A CB -0.003 19.017 19.000 0.033 0.000 0.801 93 A HN 0.143 nan 8.150 nan 0.000 0.452 94 S N -0.576 114.981 115.700 -0.238 0.000 2.572 94 S HA 0.419 4.888 4.470 -0.002 0.000 0.228 94 S C 1.721 176.232 174.600 -0.150 0.000 0.963 94 S CA 0.290 58.333 58.200 -0.263 0.000 0.939 94 S CB 0.299 63.180 63.200 -0.532 0.000 0.804 94 S HN 0.703 nan 8.310 nan 0.000 0.480 95 A N 2.135 124.895 122.820 -0.099 0.000 1.883 95 A HA -0.025 4.293 4.320 -0.002 0.000 0.217 95 A C 1.931 179.487 177.584 -0.048 0.000 1.186 95 A CA 1.145 53.144 52.037 -0.063 0.000 0.624 95 A CB -0.626 18.351 19.000 -0.038 0.000 0.822 95 A HN 0.484 nan 8.150 nan 0.000 0.444 96 L N -1.237 119.964 121.223 -0.037 0.000 2.141 96 L HA -0.111 4.228 4.340 -0.002 0.000 0.209 96 L C 2.690 179.544 176.870 -0.026 0.000 1.094 96 L CA 1.996 56.821 54.840 -0.025 0.000 0.763 96 L CB -0.478 41.573 42.059 -0.015 0.000 0.908 96 L HN 0.595 nan 8.230 nan 0.000 0.437 97 T N -1.829 112.707 114.554 -0.031 0.000 2.999 97 T HA 0.286 4.635 4.350 -0.002 0.000 0.247 97 T C 0.696 175.371 174.700 -0.041 0.000 1.012 97 T CA 0.673 62.758 62.100 -0.025 0.000 1.048 97 T CB 0.284 69.150 68.868 -0.003 0.000 1.020 97 T HN 0.489 nan 8.240 nan 0.000 0.478 98 G N 1.502 110.260 108.800 -0.069 0.000 2.777 98 G HA2 -0.111 3.847 3.960 -0.002 0.000 0.686 98 G HA3 -0.111 3.847 3.960 -0.002 0.000 0.686 98 G C -0.525 174.316 174.900 -0.099 0.000 1.177 98 G CA -0.501 44.553 45.100 -0.077 0.000 0.775 98 G HN 0.601 nan 8.290 nan 0.000 0.613 99 I N 3.282 123.783 120.570 -0.116 0.000 2.752 99 I HA 0.089 4.257 4.170 -0.002 0.000 0.289 99 I C -1.319 174.778 176.117 -0.033 0.000 1.197 99 I CA -1.021 60.223 61.300 -0.094 0.000 1.432 99 I CB 0.419 38.410 38.000 -0.014 0.000 1.359 99 I HN 0.273 nan 8.210 nan 0.000 0.571 100 P HA -0.024 nan 4.420 nan 0.000 0.268 100 P C 0.523 177.820 177.300 -0.006 0.000 1.205 100 P CA -0.341 62.746 63.100 -0.021 0.000 0.771 100 P CB 0.703 32.385 31.700 -0.029 0.000 0.858 101 L N 5.999 127.231 121.223 0.014 0.000 2.079 101 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 101 L C -0.995 175.878 176.870 0.004 0.000 1.081 101 L CA 2.495 57.364 54.840 0.048 0.000 0.752 101 L CB -1.870 40.225 42.059 0.060 0.000 0.896 101 L HN 0.391 nan 8.230 nan 0.000 0.433 102 P HA -0.114 nan 4.420 nan 0.000 0.223 102 P C 1.761 178.997 177.300 -0.107 0.000 1.151 102 P CA 0.837 63.887 63.100 -0.084 0.000 0.787 102 P CB 0.002 31.653 31.700 -0.081 0.000 0.788 103 L N -0.895 120.251 121.223 -0.128 0.000 2.131 103 L HA -0.005 4.334 4.340 -0.002 0.000 0.206 103 L C 2.087 178.785 176.870 -0.287 0.000 1.087 103 L CA 1.424 56.096 54.840 -0.281 0.000 0.767 103 L CB -1.011 40.866 42.059 -0.303 0.000 0.917 103 L HN -0.149 nan 8.230 nan 0.000 0.441 104 I N -0.326 120.217 120.570 -0.044 0.000 2.127 104 I HA -0.352 3.816 4.170 -0.002 0.000 0.241 104 I C 2.548 178.766 176.117 0.168 0.000 1.075 104 I CA 1.729 63.111 61.300 0.137 0.000 1.334 104 I CB -0.420 37.725 38.000 0.242 0.000 1.040 104 I HN 0.303 nan 8.210 nan 0.000 0.405 105 K N 0.560 121.033 120.400 0.121 0.000 2.057 105 K HA -0.225 4.094 4.320 -0.002 0.000 0.207 105 K C 2.364 179.075 176.600 0.184 0.000 1.049 105 K CA 1.899 58.264 56.287 0.131 0.000 0.931 105 K CB -0.131 32.256 32.500 -0.187 0.000 0.714 105 K HN 0.136 nan 8.250 nan 0.000 0.440 106 S N -0.465 115.263 115.700 0.047 0.000 2.359 106 S HA -0.166 4.302 4.470 -0.002 0.000 0.224 106 S C 1.924 176.663 174.600 0.232 0.000 1.035 106 S CA 1.089 59.333 58.200 0.072 0.000 1.018 106 S CB -0.388 62.780 63.200 -0.053 0.000 0.876 106 S HN 0.399 nan 8.310 nan 0.000 0.448 107 Y N 1.165 121.518 120.300 0.088 0.000 2.145 107 Y HA -0.009 4.539 4.550 -0.002 0.000 0.286 107 Y C 2.327 178.260 175.900 0.056 0.000 1.145 107 Y CA 0.604 58.740 58.100 0.060 0.000 1.148 107 Y CB -1.346 37.154 38.460 0.066 0.000 0.981 107 Y HN 0.291 nan 8.280 nan 0.000 0.507 108 L N -0.692 120.686 121.223 0.259 0.000 1.989 108 L HA -0.247 4.091 4.340 -0.002 0.000 0.211 108 L C 2.292 179.222 176.870 0.099 0.000 1.071 108 L CA 1.673 56.599 54.840 0.145 0.000 0.749 108 L CB -1.282 40.809 42.059 0.054 0.000 0.890 108 L HN 0.144 nan 8.230 nan 0.000 0.431 109 F N 0.132 120.019 119.950 -0.105 0.000 2.126 109 F HA -0.278 4.247 4.527 -0.002 0.000 0.299 109 F C 2.531 178.188 175.800 -0.239 0.000 1.096 109 F CA 2.079 59.784 58.000 -0.492 0.000 1.255 109 F CB -0.328 38.367 39.000 -0.509 0.000 0.997 109 F HN 0.254 nan 8.300 nan 0.000 0.479 110 Q N -0.105 119.705 119.800 0.017 0.000 2.079 110 Q HA -0.169 4.169 4.340 -0.002 0.000 0.200 110 Q C 2.348 178.292 176.000 -0.092 0.000 0.974 110 Q CA 1.771 57.556 55.803 -0.031 0.000 0.840 110 Q CB -0.265 28.524 28.738 0.085 0.000 0.898 110 Q HN 0.465 nan 8.270 nan 0.000 0.430 111 L N 0.161 121.343 121.223 -0.069 0.000 2.056 111 L HA -0.182 4.157 4.340 -0.002 0.000 0.207 111 L C 2.261 179.049 176.870 -0.136 0.000 1.078 111 L CA 0.748 55.536 54.840 -0.086 0.000 0.749 111 L CB -0.381 41.643 42.059 -0.059 0.000 0.901 111 L HN 0.239 nan 8.230 nan 0.000 0.433 112 L N -0.578 120.542 121.223 -0.172 0.000 2.042 112 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 112 L C 2.759 179.463 176.870 -0.276 0.000 1.076 112 L CA 1.437 56.148 54.840 -0.215 0.000 0.749 112 L CB -0.539 41.375 42.059 -0.241 0.000 0.893 112 L HN 0.340 nan 8.230 nan 0.000 0.432 113 Q N -0.482 119.106 119.800 -0.355 0.000 2.061 113 Q HA -0.175 4.163 4.340 -0.002 0.000 0.204 113 Q C 2.352 178.174 176.000 -0.298 0.000 0.984 113 Q CA 1.537 57.176 55.803 -0.273 0.000 0.846 113 Q CB -0.525 28.089 28.738 -0.206 0.000 0.902 113 Q HN 0.637 nan 8.270 nan 0.000 0.421 114 G N 1.153 109.771 108.800 -0.303 0.000 2.459 114 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 114 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 114 G C 1.425 176.148 174.900 -0.294 0.000 1.183 114 G CA 0.693 45.544 45.100 -0.416 0.000 0.776 114 G HN 0.169 nan 8.290 nan 0.000 0.552 115 L N 0.668 121.734 121.223 -0.261 0.000 2.046 115 L HA -0.079 4.259 4.340 -0.002 0.000 0.208 115 L C 3.454 180.030 176.870 -0.490 0.000 1.077 115 L CA 1.023 55.604 54.840 -0.433 0.000 0.747 115 L CB -0.510 41.302 42.059 -0.413 0.000 0.896 115 L HN 0.324 nan 8.230 nan 0.000 0.432 116 A N -0.110 122.556 122.820 -0.256 0.000 1.940 116 A HA -0.286 4.033 4.320 -0.002 0.000 0.219 116 A C 2.157 179.717 177.584 -0.039 0.000 1.176 116 A CA 1.701 53.673 52.037 -0.108 0.000 0.631 116 A CB -0.815 18.145 19.000 -0.066 0.000 0.814 116 A HN 0.409 nan 8.150 nan 0.000 0.446 117 F N 0.428 120.246 119.950 -0.220 0.000 2.051 117 F HA -0.243 4.282 4.527 -0.002 0.000 0.296 117 F C 2.571 178.349 175.800 -0.036 0.000 1.122 117 F CA 1.807 59.725 58.000 -0.136 0.000 1.201 117 F CB -0.829 37.953 39.000 -0.363 0.000 0.978 117 F HN 0.308 nan 8.300 nan 0.000 0.472 118 C N 0.420 119.625 119.300 -0.158 0.000 2.393 118 C HA -0.262 4.196 4.460 -0.002 0.000 0.276 118 C C 2.719 177.698 174.990 -0.019 0.000 1.215 118 C CA 1.784 60.699 59.018 -0.173 0.000 1.743 118 C CB -1.865 25.819 27.740 -0.093 0.000 2.044 118 C HN 0.570 nan 8.230 nan 0.000 0.464 119 H N 0.652 119.689 119.070 -0.055 0.000 2.387 119 H HA -0.144 4.411 4.556 -0.002 0.000 0.299 119 H C 2.501 177.799 175.328 -0.051 0.000 1.090 119 H CA 1.518 57.551 56.048 -0.024 0.000 1.332 119 H CB -0.114 29.653 29.762 0.009 0.000 1.386 119 H HN 0.630 nan 8.280 nan 0.000 0.516 120 S N 0.551 116.278 115.700 0.044 0.000 2.399 120 S HA -0.187 4.282 4.470 -0.002 0.000 0.231 120 S C 1.348 175.838 174.600 -0.183 0.000 1.022 120 S CA 1.309 59.469 58.200 -0.066 0.000 0.983 120 S CB -0.355 62.789 63.200 -0.093 0.000 0.803 120 S HN 0.512 nan 8.310 nan 0.000 0.480 121 H N 1.482 120.404 119.070 -0.247 0.000 2.533 121 H HA 0.430 4.984 4.556 -0.002 0.000 0.271 121 H C 0.504 175.752 175.328 -0.133 0.000 1.000 121 H CA 0.186 56.095 56.048 -0.232 0.000 1.149 121 H CB 0.114 29.656 29.762 -0.367 0.000 1.375 121 H HN 0.176 nan 8.280 nan 0.000 0.582 122 R N -0.926 119.578 120.500 0.006 0.000 3.878 122 R HA -0.122 4.216 4.340 -0.002 0.000 0.330 122 R C -0.914 175.397 176.300 0.018 0.000 1.186 122 R CA 0.369 56.471 56.100 0.003 0.000 0.885 122 R CB -2.701 27.588 30.300 -0.019 0.000 1.377 122 R HN 0.121 nan 8.270 nan 0.000 0.523 123 V N 2.002 121.936 119.914 0.034 0.000 2.427 123 V HA 0.392 4.511 4.120 -0.002 0.000 0.286 123 V C 0.566 176.737 176.094 0.129 0.000 1.034 123 V CA -0.636 61.678 62.300 0.024 0.000 0.893 123 V CB 1.761 33.538 31.823 -0.076 0.000 0.982 123 V HN 0.025 nan 8.190 nan 0.000 0.452 124 L N 3.261 124.564 121.223 0.134 0.000 2.334 124 L HA 0.473 4.812 4.340 -0.002 0.000 0.275 124 L C 0.992 178.019 176.870 0.262 0.000 1.036 124 L CA -0.049 54.931 54.840 0.234 0.000 0.807 124 L CB 1.118 43.299 42.059 0.204 0.000 1.231 124 L HN 0.711 nan 8.230 nan 0.000 0.438 125 H N 1.898 121.139 119.070 0.284 0.000 2.317 125 H HA 0.052 4.607 4.556 -0.002 0.000 0.304 125 H C 0.787 176.269 175.328 0.258 0.000 1.067 125 H CA 1.907 58.141 56.048 0.310 0.000 1.352 125 H CB 0.285 30.231 29.762 0.307 0.000 1.398 125 H HN 0.589 nan 8.280 nan 0.000 0.510 126 R N -1.810 118.964 120.500 0.456 0.000 3.590 126 R HA -0.179 4.160 4.340 -0.002 0.000 0.463 126 R C -0.471 176.019 176.300 0.316 0.000 0.657 126 R CA 1.281 57.587 56.100 0.343 0.000 1.512 126 R CB -1.635 28.860 30.300 0.325 0.000 2.154 126 R HN 0.406 nan 8.270 nan 0.000 0.409 127 D N 0.517 121.228 120.400 0.519 0.000 2.992 127 D HA 0.269 4.908 4.640 -0.002 0.000 0.372 127 D C -0.562 175.821 176.300 0.139 0.000 1.374 127 D CA -0.187 53.999 54.000 0.311 0.000 0.769 127 D CB 0.324 41.275 40.800 0.252 0.000 1.215 127 D HN 0.096 nan 8.370 nan 0.000 0.473 128 L N 1.757 122.932 121.223 -0.080 0.000 2.453 128 L HA 0.230 4.568 4.340 -0.002 0.000 0.272 128 L C 0.606 177.301 176.870 -0.292 0.000 1.182 128 L CA 0.566 55.188 54.840 -0.364 0.000 0.858 128 L CB 0.427 42.306 42.059 -0.300 0.000 1.120 128 L HN 0.175 nan 8.230 nan 0.000 0.474 129 K N 2.094 122.245 120.400 -0.414 0.000 2.625 129 K HA 0.359 4.678 4.320 -0.002 0.000 0.284 129 K C -2.861 173.462 176.600 -0.461 0.000 0.984 129 K CA -1.538 54.355 56.287 -0.656 0.000 0.865 129 K CB 1.365 33.589 32.500 -0.461 0.000 1.468 129 K HN -0.054 nan 8.250 nan 0.000 0.407 130 P HA -0.203 nan 4.420 nan 0.000 0.218 130 P C 0.812 178.006 177.300 -0.177 0.000 1.148 130 P CA 1.552 64.513 63.100 -0.231 0.000 0.822 130 P CB 0.155 31.786 31.700 -0.114 0.000 0.784 131 Q N -0.258 119.440 119.800 -0.171 0.000 2.124 131 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 131 Q C 1.064 176.964 176.000 -0.167 0.000 0.977 131 Q CA 1.550 57.268 55.803 -0.141 0.000 0.850 131 Q CB -0.979 27.683 28.738 -0.126 0.000 0.901 131 Q HN 0.453 nan 8.270 nan 0.000 0.429 132 N N 0.286 118.870 118.700 -0.193 0.000 2.322 132 N HA 0.115 4.854 4.740 -0.002 0.000 0.216 132 N C -0.644 174.718 175.510 -0.248 0.000 1.144 132 N CA 0.092 53.015 53.050 -0.212 0.000 0.830 132 N CB 0.147 38.534 38.487 -0.168 0.000 1.034 132 N HN 0.099 nan 8.380 nan 0.000 0.484 133 L N 0.866 121.947 121.223 -0.236 0.000 2.319 133 L HA 0.478 4.817 4.340 -0.002 0.000 0.281 133 L C -0.551 176.170 176.870 -0.247 0.000 1.005 133 L CA -0.762 53.932 54.840 -0.244 0.000 0.828 133 L CB 1.424 43.340 42.059 -0.240 0.000 1.227 133 L HN 0.031 nan 8.230 nan 0.000 0.415 134 L N 5.079 126.149 121.223 -0.256 0.000 2.331 134 L HA 0.675 5.014 4.340 -0.002 0.000 0.275 134 L C -0.196 176.515 176.870 -0.266 0.000 1.022 134 L CA -0.784 53.903 54.840 -0.254 0.000 0.812 134 L CB 2.022 43.924 42.059 -0.260 0.000 1.257 134 L HN 0.552 nan 8.230 nan 0.000 0.435 135 I N -0.425 119.991 120.570 -0.256 0.000 2.785 135 I HA 0.641 4.810 4.170 -0.002 0.000 0.302 135 I C -1.082 174.939 176.117 -0.161 0.000 1.069 135 I CA -0.698 60.444 61.300 -0.263 0.000 1.045 135 I CB 2.236 40.003 38.000 -0.387 0.000 1.236 135 I HN 0.635 nan 8.210 nan 0.000 0.429 136 N N 0.928 119.564 118.700 -0.106 0.000 2.653 136 N HA 0.372 5.110 4.740 -0.002 0.000 0.294 136 N C 0.597 176.082 175.510 -0.042 0.000 1.305 136 N CA -0.165 52.861 53.050 -0.039 0.000 0.827 136 N CB 0.774 39.262 38.487 0.001 0.000 1.415 136 N HN 0.738 nan 8.380 nan 0.000 0.546 137 T N -3.709 110.830 114.554 -0.024 0.000 3.007 137 T HA -0.035 4.313 4.350 -0.002 0.000 0.270 137 T C 0.732 175.425 174.700 -0.011 0.000 1.107 137 T CA 1.143 63.227 62.100 -0.027 0.000 1.118 137 T CB -0.291 68.559 68.868 -0.030 0.000 0.889 137 T HN 0.515 nan 8.240 nan 0.000 0.506 138 E N 0.874 121.072 120.200 -0.002 0.000 2.489 138 E HA 0.354 4.702 4.350 -0.002 0.000 0.193 138 E C 1.582 178.191 176.600 0.015 0.000 1.057 138 E CA 0.594 56.997 56.400 0.005 0.000 0.866 138 E CB -0.332 29.373 29.700 0.008 0.000 0.916 138 E HN 0.667 nan 8.360 nan 0.000 0.500 139 G N -0.550 108.267 108.800 0.029 0.000 2.159 139 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.227 139 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.227 139 G C 0.356 175.348 174.900 0.154 0.000 0.986 139 G CA -0.005 45.142 45.100 0.078 0.000 0.651 139 G HN 0.489 nan 8.290 nan 0.000 0.523 140 A N -0.303 122.561 122.820 0.074 0.000 2.316 140 A HA 0.838 5.157 4.320 -0.002 0.000 0.284 140 A C -0.058 177.499 177.584 -0.046 0.000 1.115 140 A CA 0.026 52.087 52.037 0.040 0.000 0.812 140 A CB 0.998 19.998 19.000 0.000 0.000 1.064 140 A HN 1.389 nan 8.150 nan 0.000 0.489 141 I N 0.988 121.502 120.570 -0.093 0.000 2.545 141 I HA 0.564 4.733 4.170 -0.002 0.000 0.292 141 I C -0.851 175.175 176.117 -0.152 0.000 1.040 141 I CA -0.533 60.608 61.300 -0.265 0.000 1.068 141 I CB 1.736 39.416 38.000 -0.532 0.000 1.251 141 I HN 0.751 nan 8.210 nan 0.000 0.424 142 K N 7.025 127.326 120.400 -0.166 0.000 2.469 142 K HA 0.534 4.853 4.320 -0.002 0.000 0.254 142 K C -1.507 175.019 176.600 -0.123 0.000 0.939 142 K CA -0.878 55.352 56.287 -0.095 0.000 0.812 142 K CB 2.239 34.705 32.500 -0.057 0.000 1.301 142 K HN 0.444 nan 8.250 nan 0.000 0.433 143 L N 2.084 123.281 121.223 -0.043 0.000 2.410 143 L HA 0.398 4.736 4.340 -0.002 0.000 0.273 143 L C 0.092 176.761 176.870 -0.336 0.000 1.152 143 L CA -0.039 54.757 54.840 -0.074 0.000 0.855 143 L CB 0.768 42.986 42.059 0.264 0.000 1.129 143 L HN 0.803 nan 8.230 nan 0.000 0.463 144 A N 1.828 124.348 122.820 -0.501 0.000 2.435 144 A HA 0.576 4.894 4.320 -0.002 0.000 0.296 144 A C -0.159 177.006 177.584 -0.698 0.000 1.147 144 A CA -0.415 51.181 52.037 -0.736 0.000 0.775 144 A CB 1.202 19.877 19.000 -0.542 0.000 1.340 144 A HN 0.723 nan 8.150 nan 0.000 0.427 145 D N -1.134 118.836 120.400 -0.717 0.000 2.699 145 D HA -0.138 4.501 4.640 -0.002 0.000 0.239 145 D C -0.878 175.175 176.300 -0.413 0.000 1.136 145 D CA 0.662 54.428 54.000 -0.391 0.000 0.668 145 D CB -1.649 39.047 40.800 -0.172 0.000 1.060 145 D HN 0.387 nan 8.370 nan 0.000 0.429 146 F N 0.257 120.044 119.950 -0.273 0.000 2.590 146 F HA 0.363 4.889 4.527 -0.002 0.000 0.389 146 F C 2.044 177.665 175.800 -0.299 0.000 1.049 146 F CA 0.605 58.304 58.000 -0.501 0.000 1.199 146 F CB 0.183 39.047 39.000 -0.226 0.000 1.058 146 F HN 0.074 nan 8.300 nan 0.000 0.556 164 V N 2.667 122.533 119.914 -0.080 0.000 2.408 164 V HA 0.366 4.485 4.120 -0.002 0.000 0.267 164 V C 0.720 176.757 176.094 -0.096 0.000 1.047 164 V CA 0.432 62.681 62.300 -0.085 0.000 0.937 164 V CB 1.570 33.352 31.823 -0.068 0.000 0.999 164 V HN 1.083 nan 8.190 nan 0.000 0.472 165 T N 8.577 123.046 114.554 -0.141 0.000 2.902 165 T HA 0.159 4.508 4.350 -0.002 0.000 0.301 165 T C 1.019 175.684 174.700 -0.060 0.000 1.012 165 T CA 0.146 62.111 62.100 -0.224 0.000 1.151 165 T CB 0.537 69.187 68.868 -0.363 0.000 0.946 165 T HN 0.567 nan 8.240 nan 0.000 0.542 166 L N 1.478 122.699 121.223 -0.004 0.000 2.693 166 L HA 0.193 4.532 4.340 -0.002 0.000 0.235 166 L C 1.519 178.510 176.870 0.202 0.000 1.127 166 L CA -0.223 54.678 54.840 0.102 0.000 0.914 166 L CB 0.019 42.129 42.059 0.085 0.000 1.193 166 L HN 0.688 nan 8.230 nan 0.000 0.502 167 W N -0.147 121.074 121.300 -0.133 0.000 2.364 167 W HA -0.152 4.506 4.660 -0.002 0.000 0.281 167 W C 1.501 177.737 176.519 -0.472 0.000 1.219 167 W CA 0.611 57.723 57.345 -0.387 0.000 1.220 167 W CB -0.794 28.223 29.460 -0.738 0.000 1.127 167 W HN 0.223 nan 8.180 nan 0.000 0.556 168 Y N -0.873 119.655 120.300 0.380 0.000 2.507 168 Y HA 0.284 4.832 4.550 -0.002 0.000 0.254 168 Y C 1.104 177.228 175.900 0.373 0.000 1.171 168 Y CA -0.845 57.466 58.100 0.351 0.000 1.238 168 Y CB -0.444 38.147 38.460 0.219 0.000 1.148 168 Y HN -0.414 nan 8.280 nan 0.000 0.525 169 R N 2.290 122.983 120.500 0.322 0.000 2.401 169 R HA 0.482 4.820 4.340 -0.002 0.000 0.299 169 R C 0.104 176.361 176.300 -0.072 0.000 1.064 169 R CA -0.016 56.163 56.100 0.131 0.000 1.000 169 R CB 0.125 30.449 30.300 0.039 0.000 0.973 169 R HN 0.249 nan 8.270 nan 0.000 0.438 170 A N 6.944 129.587 122.820 -0.294 0.000 2.425 170 A HA 0.255 4.574 4.320 -0.002 0.000 0.242 170 A C -1.528 175.649 177.584 -0.679 0.000 1.077 170 A CA -1.064 50.405 52.037 -0.947 0.000 0.781 170 A CB 0.044 18.764 19.000 -0.468 0.000 1.020 170 A HN 0.800 nan 8.150 nan 0.000 0.494 171 P HA -0.166 nan 4.420 nan 0.000 0.221 171 P C 0.996 178.361 177.300 0.108 0.000 1.150 171 P CA 1.416 64.383 63.100 -0.221 0.000 0.800 171 P CB 0.069 31.791 31.700 0.038 0.000 0.787 172 E N 0.573 120.869 120.200 0.160 0.000 2.204 172 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 172 E C 2.075 178.753 176.600 0.131 0.000 0.989 172 E CA 0.838 57.438 56.400 0.333 0.000 0.824 172 E CB -1.085 28.855 29.700 0.400 0.000 0.756 172 E HN 0.302 nan 8.360 nan 0.000 0.477 173 I N 1.079 121.624 120.570 -0.043 0.000 2.233 173 I HA -0.221 3.948 4.170 -0.002 0.000 0.243 173 I C 2.676 178.778 176.117 -0.026 0.000 1.093 173 I CA 0.814 62.056 61.300 -0.097 0.000 1.380 173 I CB -0.313 37.506 38.000 -0.302 0.000 1.067 173 I HN 0.019 nan 8.210 nan 0.000 0.413 174 L N 0.377 121.573 121.223 -0.045 0.000 2.079 174 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 174 L C 2.281 179.169 176.870 0.031 0.000 1.081 174 L CA 1.262 56.083 54.840 -0.031 0.000 0.752 174 L CB -0.447 41.562 42.059 -0.084 0.000 0.896 174 L HN 0.288 nan 8.230 nan 0.000 0.433 175 L N -0.408 120.870 121.223 0.090 0.000 2.599 175 L HA 0.099 4.438 4.340 -0.002 0.000 0.230 175 L C 1.311 178.241 176.870 0.101 0.000 1.141 175 L CA 0.562 55.484 54.840 0.137 0.000 0.877 175 L CB -0.287 41.866 42.059 0.158 0.000 1.009 175 L HN 0.513 nan 8.230 nan 0.000 0.447 176 G N -0.705 108.142 108.800 0.079 0.000 2.134 176 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.209 176 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.209 176 G C 0.235 175.172 174.900 0.062 0.000 0.993 176 G CA -0.095 45.041 45.100 0.059 0.000 0.669 176 G HN 0.306 nan 8.290 nan 0.000 0.519 177 C N 1.090 120.456 119.300 0.110 0.000 2.657 177 C HA 0.559 5.018 4.460 -0.002 0.000 0.404 177 C C 1.966 177.023 174.990 0.110 0.000 1.369 177 C CA 0.299 59.395 59.018 0.130 0.000 1.665 177 C CB -0.089 27.784 27.740 0.222 0.000 2.453 177 C HN 0.477 nan 8.230 nan 0.000 0.599 178 K N 3.778 124.116 120.400 -0.103 0.000 2.167 178 K HA 0.046 4.365 4.320 -0.002 0.000 0.203 178 K C -0.007 176.260 176.600 -0.555 0.000 1.052 178 K CA 1.436 57.489 56.287 -0.390 0.000 0.956 178 K CB -0.096 31.946 32.500 -0.763 0.000 0.735 178 K HN 0.801 nan 8.250 nan 0.000 0.451 179 Y N 0.861 121.143 120.300 -0.030 0.000 2.602 179 Y HA 0.207 4.755 4.550 -0.002 0.000 0.373 179 Y C -0.649 175.198 175.900 -0.089 0.000 0.960 179 Y CA -2.128 55.893 58.100 -0.132 0.000 1.281 179 Y CB -0.833 37.594 38.460 -0.056 0.000 1.308 179 Y HN -0.027 nan 8.280 nan 0.000 0.595 180 Y N -1.075 119.307 120.300 0.137 0.000 2.281 180 Y HA 0.645 5.194 4.550 -0.002 0.000 0.337 180 Y C 0.667 176.622 175.900 0.092 0.000 1.304 180 Y CA -1.499 56.668 58.100 0.113 0.000 1.465 180 Y CB 0.295 38.807 38.460 0.086 0.000 1.350 180 Y HN 0.186 nan 8.280 nan 0.000 0.575 181 S N -1.080 114.806 115.700 0.310 0.000 2.768 181 S HA 0.274 4.742 4.470 -0.002 0.000 0.300 181 S C 1.057 175.725 174.600 0.114 0.000 1.122 181 S CA -0.194 58.094 58.200 0.147 0.000 0.995 181 S CB 0.689 63.942 63.200 0.088 0.000 1.195 181 S HN 0.966 nan 8.310 nan 0.000 0.547 182 T N -1.774 112.730 114.554 -0.084 0.000 2.897 182 T HA -0.089 4.260 4.350 -0.002 0.000 0.271 182 T C 1.925 176.544 174.700 -0.135 0.000 1.084 182 T CA 1.256 63.122 62.100 -0.389 0.000 1.123 182 T CB -1.149 67.149 68.868 -0.950 0.000 0.865 182 T HN 0.957 nan 8.240 nan 0.000 0.496 183 A N 1.857 124.685 122.820 0.013 0.000 2.024 183 A HA 0.009 4.327 4.320 -0.002 0.000 0.220 183 A C 2.717 180.403 177.584 0.170 0.000 1.164 183 A CA 1.869 53.972 52.037 0.108 0.000 0.643 183 A CB -1.170 17.889 19.000 0.098 0.000 0.806 183 A HN 0.898 nan 8.150 nan 0.000 0.451 184 V N -1.966 118.037 119.914 0.149 0.000 2.490 184 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 184 V C 1.680 177.914 176.094 0.233 0.000 1.061 184 V CA 2.416 64.797 62.300 0.135 0.000 1.064 184 V CB -0.821 30.989 31.823 -0.022 0.000 0.670 184 V HN 0.406 nan 8.190 nan 0.000 0.461 185 D N 0.598 121.152 120.400 0.257 0.000 2.178 185 D HA -0.050 4.589 4.640 -0.002 0.000 0.202 185 D C 2.180 178.640 176.300 0.266 0.000 0.974 185 D CA 1.331 55.506 54.000 0.291 0.000 0.841 185 D CB -0.097 40.956 40.800 0.420 0.000 0.953 185 D HN 0.425 nan 8.370 nan 0.000 0.478 186 I N 0.390 121.130 120.570 0.284 0.000 2.252 186 I HA -0.200 3.968 4.170 -0.002 0.000 0.245 186 I C 2.348 178.609 176.117 0.240 0.000 1.102 186 I CA 0.655 62.095 61.300 0.233 0.000 1.385 186 I CB -1.058 37.072 38.000 0.217 0.000 1.064 186 I HN 0.268 nan 8.210 nan 0.000 0.414 187 W N 2.191 123.556 121.300 0.108 0.000 2.333 187 W HA -0.255 4.404 4.660 -0.002 0.000 0.316 187 W C 2.574 179.185 176.519 0.152 0.000 1.215 187 W CA 2.070 59.482 57.345 0.111 0.000 1.278 187 W CB -0.410 29.104 29.460 0.089 0.000 1.154 187 W HN 0.107 nan 8.180 nan 0.000 0.486 188 S N 1.348 117.312 115.700 0.440 0.000 2.365 188 S HA -0.262 4.207 4.470 -0.002 0.000 0.225 188 S C 1.718 176.431 174.600 0.187 0.000 1.039 188 S CA 1.732 60.146 58.200 0.357 0.000 1.033 188 S CB -1.009 62.357 63.200 0.277 0.000 0.887 188 S HN 0.264 nan 8.310 nan 0.000 0.447 189 L N 2.127 123.425 121.223 0.125 0.000 2.083 189 L HA 0.048 4.386 4.340 -0.002 0.000 0.209 189 L C 2.286 179.218 176.870 0.102 0.000 1.083 189 L CA 1.813 56.702 54.840 0.081 0.000 0.752 189 L CB -1.364 40.731 42.059 0.060 0.000 0.899 189 L HN 0.309 nan 8.230 nan 0.000 0.433 190 G N -1.148 107.685 108.800 0.056 0.000 2.476 190 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.218 190 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.218 190 G C 1.627 176.494 174.900 -0.054 0.000 1.164 190 G CA 1.124 46.230 45.100 0.010 0.000 0.768 190 G HN 0.530 nan 8.290 nan 0.000 0.560 191 C N 0.285 119.525 119.300 -0.101 0.000 2.429 191 C HA 0.029 4.487 4.460 -0.002 0.000 0.277 191 C C 2.861 177.913 174.990 0.104 0.000 1.262 191 C CA 0.563 59.543 59.018 -0.063 0.000 1.733 191 C CB -0.991 26.829 27.740 0.134 0.000 2.010 191 C HN 0.480 nan 8.230 nan 0.000 0.483 192 I N 0.005 120.692 120.570 0.194 0.000 2.315 192 I HA -0.175 3.993 4.170 -0.002 0.000 0.248 192 I C 2.439 178.668 176.117 0.187 0.000 1.117 192 I CA 1.337 62.738 61.300 0.169 0.000 1.404 192 I CB -0.555 37.469 38.000 0.041 0.000 1.071 192 I HN 0.254 nan 8.210 nan 0.000 0.419 193 F N 2.372 122.321 119.950 -0.002 0.000 2.069 193 F HA -0.250 4.275 4.527 -0.002 0.000 0.298 193 F C 2.493 178.260 175.800 -0.054 0.000 1.113 193 F CA 1.373 59.370 58.000 -0.005 0.000 1.214 193 F CB -0.977 38.003 39.000 -0.034 0.000 0.978 193 F HN 0.034 nan 8.300 nan 0.000 0.474 194 A N 0.058 122.748 122.820 -0.216 0.000 1.892 194 A HA -0.294 4.025 4.320 -0.002 0.000 0.218 194 A C 2.315 179.760 177.584 -0.231 0.000 1.188 194 A CA 2.006 53.806 52.037 -0.396 0.000 0.631 194 A CB -1.210 17.514 19.000 -0.460 0.000 0.822 194 A HN 0.605 nan 8.150 nan 0.000 0.447 195 E N -0.769 119.368 120.200 -0.106 0.000 2.110 195 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 195 E C 2.081 178.683 176.600 0.003 0.000 0.988 195 E CA 1.306 57.682 56.400 -0.039 0.000 0.804 195 E CB -0.200 29.544 29.700 0.074 0.000 0.745 195 E HN 0.676 nan 8.360 nan 0.000 0.458 196 M N -0.012 119.628 119.600 0.067 0.000 2.117 196 M HA -0.177 4.302 4.480 -0.002 0.000 0.262 196 M C 2.330 178.654 176.300 0.040 0.000 1.065 196 M CA 1.138 56.495 55.300 0.095 0.000 1.114 196 M CB -0.118 32.605 32.600 0.206 0.000 1.361 196 M HN 0.094 nan 8.290 nan 0.000 0.408 197 V N 0.250 120.162 119.914 -0.003 0.000 2.261 197 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 197 V C 2.588 178.630 176.094 -0.087 0.000 1.047 197 V CA 2.419 64.685 62.300 -0.057 0.000 1.015 197 V CB -1.129 30.586 31.823 -0.180 0.000 0.642 197 V HN 0.644 nan 8.190 nan 0.000 0.446 198 T N -3.110 111.368 114.554 -0.127 0.000 3.067 198 T HA 0.011 4.359 4.350 -0.002 0.000 0.257 198 T C 1.181 175.823 174.700 -0.097 0.000 1.105 198 T CA 0.498 62.520 62.100 -0.129 0.000 1.104 198 T CB -0.079 68.680 68.868 -0.182 0.000 0.925 198 T HN 0.425 nan 8.240 nan 0.000 0.498 199 R N -0.156 120.299 120.500 -0.075 0.000 3.872 199 R HA -0.083 4.256 4.340 -0.002 0.000 0.341 199 R C -0.203 176.062 176.300 -0.059 0.000 1.172 199 R CA 0.682 56.750 56.100 -0.054 0.000 0.901 199 R CB -1.794 28.474 30.300 -0.053 0.000 1.422 199 R HN 0.423 nan 8.270 nan 0.000 0.523 200 R N -0.212 120.234 120.500 -0.090 0.000 2.621 200 R HA 0.627 4.966 4.340 -0.002 0.000 0.284 200 R C -0.519 175.686 176.300 -0.158 0.000 0.998 200 R CA -0.249 55.780 56.100 -0.119 0.000 0.895 200 R CB 1.839 32.046 30.300 -0.156 0.000 1.195 200 R HN 0.160 nan 8.270 nan 0.000 0.450 201 A N 2.631 125.345 122.820 -0.177 0.000 2.531 201 A HA -0.031 4.288 4.320 -0.002 0.000 0.236 201 A C 1.030 178.367 177.584 -0.411 0.000 1.062 201 A CA -0.093 51.789 52.037 -0.259 0.000 0.760 201 A CB 0.244 18.953 19.000 -0.484 0.000 0.995 201 A HN 0.697 nan 8.150 nan 0.000 0.501 202 L N 1.520 122.461 121.223 -0.471 0.000 2.044 202 L HA 0.203 4.542 4.340 -0.002 0.000 0.205 202 L C 0.136 176.551 176.870 -0.759 0.000 1.075 202 L CA 1.848 56.245 54.840 -0.737 0.000 0.747 202 L CB -0.322 41.130 42.059 -1.012 0.000 0.903 202 L HN 0.597 nan 8.230 nan 0.000 0.435 203 F N 1.009 120.732 119.950 -0.378 0.000 2.660 203 F HA 0.404 4.930 4.527 -0.002 0.000 0.352 203 F C -2.159 173.283 175.800 -0.595 0.000 1.257 203 F CA -2.854 54.932 58.000 -0.357 0.000 1.200 203 F CB 0.215 39.116 39.000 -0.166 0.000 1.473 203 F HN 0.013 nan 8.300 nan 0.000 0.561 204 P HA 0.161 nan 4.420 nan 0.000 0.225 204 P C 0.623 177.548 177.300 -0.625 0.000 1.813 204 P CA 0.204 62.371 63.100 -1.554 0.000 1.013 204 P CB 0.356 31.175 31.700 -1.469 0.000 1.961 205 G N 2.103 110.764 108.800 -0.232 0.000 2.442 205 G HA2 0.194 4.152 3.960 -0.002 0.000 0.249 205 G HA3 0.194 4.152 3.960 -0.002 0.000 0.249 205 G C 0.403 175.420 174.900 0.195 0.000 1.263 205 G CA -0.394 44.710 45.100 0.008 0.000 0.846 205 G HN 0.319 nan 8.290 nan 0.000 0.555 206 D N -1.147 119.311 120.400 0.096 0.000 2.479 206 D HA 0.159 4.797 4.640 -0.002 0.000 0.218 206 D C 0.652 176.974 176.300 0.037 0.000 1.177 206 D CA 0.147 54.214 54.000 0.112 0.000 0.830 206 D CB 0.194 41.054 40.800 0.099 0.000 1.014 206 D HN 0.472 nan 8.370 nan 0.000 0.503 207 S N -1.700 113.999 115.700 -0.001 0.000 2.611 207 S HA 0.276 4.744 4.470 -0.002 0.000 0.268 207 S C 0.483 175.035 174.600 -0.081 0.000 1.156 207 S CA -0.811 57.364 58.200 -0.041 0.000 0.817 207 S CB 1.458 64.622 63.200 -0.060 0.000 1.122 207 S HN -0.137 nan 8.310 nan 0.000 0.466 208 E N -0.177 119.965 120.200 -0.097 0.000 2.110 208 E HA -0.116 4.232 4.350 -0.002 0.000 0.193 208 E C 1.477 177.935 176.600 -0.238 0.000 0.988 208 E CA 1.370 57.692 56.400 -0.130 0.000 0.804 208 E CB -0.229 29.410 29.700 -0.101 0.000 0.745 208 E HN 0.551 nan 8.360 nan 0.000 0.458 209 I N 1.420 121.810 120.570 -0.299 0.000 2.406 209 I HA -0.180 3.988 4.170 -0.002 0.000 0.249 209 I C 1.859 177.610 176.117 -0.610 0.000 1.122 209 I CA 1.255 62.214 61.300 -0.569 0.000 1.431 209 I CB -0.064 37.591 38.000 -0.575 0.000 1.087 209 I HN -0.054 nan 8.210 nan 0.000 0.424 210 D N -0.531 119.673 120.400 -0.326 0.000 2.117 210 D HA -0.264 4.374 4.640 -0.002 0.000 0.197 210 D C 2.137 178.316 176.300 -0.201 0.000 0.987 210 D CA 1.175 55.054 54.000 -0.201 0.000 0.829 210 D CB 0.006 40.745 40.800 -0.102 0.000 0.961 210 D HN 0.273 nan 8.370 nan 0.000 0.460 211 Q N -0.214 119.471 119.800 -0.192 0.000 2.050 211 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 211 Q C 2.068 177.885 176.000 -0.304 0.000 0.980 211 Q CA 1.140 56.841 55.803 -0.171 0.000 0.840 211 Q CB -0.668 28.013 28.738 -0.094 0.000 0.898 211 Q HN 0.381 nan 8.270 nan 0.000 0.424 212 L N -0.567 120.407 121.223 -0.415 0.000 2.042 212 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 212 L C 1.881 178.259 176.870 -0.819 0.000 1.076 212 L CA 1.630 56.070 54.840 -0.667 0.000 0.749 212 L CB -0.529 41.083 42.059 -0.745 0.000 0.893 212 L HN 0.259 nan 8.230 nan 0.000 0.432 213 F N -0.285 119.224 119.950 -0.735 0.000 2.325 213 F HA -0.027 4.499 4.527 -0.002 0.000 0.299 213 F C 2.602 178.031 175.800 -0.618 0.000 1.090 213 F CA 0.746 58.360 58.000 -0.643 0.000 1.392 213 F CB -0.957 37.858 39.000 -0.308 0.000 1.053 213 F HN 0.103 nan 8.300 nan 0.000 0.521 214 R N 0.171 120.508 120.500 -0.273 0.000 2.075 214 R HA -0.123 4.215 4.340 -0.002 0.000 0.232 214 R C 2.252 178.385 176.300 -0.279 0.000 1.126 214 R CA 1.350 57.304 56.100 -0.242 0.000 0.963 214 R CB -0.460 29.760 30.300 -0.133 0.000 0.858 214 R HN 0.237 nan 8.270 nan 0.000 0.435 215 I N 0.145 120.424 120.570 -0.486 0.000 2.142 215 I HA -0.301 3.868 4.170 -0.002 0.000 0.240 215 I C 1.858 177.998 176.117 0.039 0.000 1.078 215 I CA 1.232 62.158 61.300 -0.623 0.000 1.343 215 I CB -0.354 37.343 38.000 -0.504 0.000 1.046 215 I HN 0.039 nan 8.210 nan 0.000 0.405 216 F N 1.355 121.275 119.950 -0.050 0.000 2.120 216 F HA -0.222 4.303 4.527 -0.002 0.000 0.300 216 F C 2.691 178.459 175.800 -0.053 0.000 1.095 216 F CA 1.378 59.428 58.000 0.085 0.000 1.249 216 F CB -1.381 37.719 39.000 0.167 0.000 0.995 216 F HN 0.050 nan 8.300 nan 0.000 0.480 217 R N -0.819 119.525 120.500 -0.260 0.000 2.120 217 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 217 R C 2.038 178.282 176.300 -0.092 0.000 1.123 217 R CA 1.747 57.570 56.100 -0.462 0.000 0.975 217 R CB -0.597 29.262 30.300 -0.734 0.000 0.866 217 R HN 0.248 nan 8.270 nan 0.000 0.446 218 T N 0.559 115.130 114.554 0.028 0.000 2.925 218 T HA 0.108 4.456 4.350 -0.002 0.000 0.245 218 T C 1.579 176.385 174.700 0.178 0.000 1.025 218 T CA 0.646 62.813 62.100 0.112 0.000 1.149 218 T CB 0.168 69.191 68.868 0.259 0.000 0.866 218 T HN 0.086 nan 8.240 nan 0.000 0.437 219 L N 0.618 121.995 121.223 0.257 0.000 2.607 219 L HA 0.393 4.732 4.340 -0.002 0.000 0.228 219 L C 1.066 178.181 176.870 0.409 0.000 1.123 219 L CA -0.285 54.742 54.840 0.311 0.000 0.890 219 L CB -0.384 41.799 42.059 0.208 0.000 1.103 219 L HN 0.425 nan 8.230 nan 0.000 0.468 220 G N 0.247 109.266 108.800 0.365 0.000 2.785 220 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.686 220 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.686 220 G C -0.217 174.828 174.900 0.242 0.000 1.155 220 G CA -0.847 44.440 45.100 0.312 0.000 0.760 220 G HN -0.055 nan 8.290 nan 0.000 0.624 221 T N 5.051 119.660 114.554 0.092 0.000 2.871 221 T HA 0.402 4.751 4.350 -0.002 0.000 0.296 221 T C -1.314 173.159 174.700 -0.378 0.000 0.998 221 T CA 0.517 62.403 62.100 -0.357 0.000 1.162 221 T CB 0.881 69.613 68.868 -0.227 0.000 0.947 221 T HN 0.616 nan 8.240 nan 0.000 0.536 222 P HA 0.338 nan 4.420 nan 0.000 0.274 222 P C -0.899 176.264 177.300 -0.229 0.000 1.231 222 P CA -0.440 62.350 63.100 -0.517 0.000 0.790 222 P CB 0.925 32.128 31.700 -0.829 0.000 0.951 223 D N -0.456 119.880 120.400 -0.107 0.000 2.781 223 D HA 0.174 4.813 4.640 -0.002 0.000 0.295 223 D C 0.783 177.044 176.300 -0.064 0.000 1.143 223 D CA -0.552 53.396 54.000 -0.087 0.000 1.076 223 D CB 0.039 40.813 40.800 -0.044 0.000 1.444 223 D HN 0.093 nan 8.370 nan 0.000 0.567 224 E N -0.462 119.689 120.200 -0.082 0.000 2.268 224 E HA -0.039 4.310 4.350 -0.002 0.000 0.195 224 E C 1.979 178.585 176.600 0.010 0.000 0.995 224 E CA 0.486 56.852 56.400 -0.057 0.000 0.836 224 E CB -0.105 29.547 29.700 -0.079 0.000 0.763 224 E HN 0.342 nan 8.360 nan 0.000 0.491 225 V N 1.172 121.097 119.914 0.018 0.000 2.244 225 V HA -0.210 3.909 4.120 -0.002 0.000 0.244 225 V C 2.608 178.746 176.094 0.072 0.000 1.042 225 V CA 1.920 64.243 62.300 0.038 0.000 1.006 225 V CB -0.687 31.155 31.823 0.033 0.000 0.641 225 V HN 0.254 nan 8.190 nan 0.000 0.446 226 V N -4.455 115.522 119.914 0.104 0.000 2.951 226 V HA 0.047 4.165 4.120 -0.002 0.000 0.255 226 V C 0.735 176.974 176.094 0.241 0.000 1.088 226 V CA 0.562 62.956 62.300 0.158 0.000 1.109 226 V CB 0.025 31.973 31.823 0.209 0.000 0.724 226 V HN 0.603 nan 8.190 nan 0.000 0.471 227 W N 2.539 123.839 121.300 -0.001 0.000 2.451 227 W HA 0.607 5.266 4.660 -0.002 0.000 0.285 227 W C -3.362 173.136 176.519 -0.036 0.000 1.024 227 W CA -3.351 53.997 57.345 0.004 0.000 1.421 227 W CB 0.891 30.348 29.460 -0.004 0.000 1.319 227 W HN 0.093 nan 8.180 nan 0.000 0.366 228 P HA 0.251 nan 4.420 nan 0.000 0.264 228 P C 0.897 178.227 177.300 0.050 0.000 1.193 228 P CA 2.190 65.348 63.100 0.096 0.000 0.763 228 P CB 0.863 32.619 31.700 0.093 0.000 0.810 229 G N 1.827 110.565 108.800 -0.102 0.000 2.234 229 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.235 229 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.235 229 G C 1.040 175.703 174.900 -0.395 0.000 0.997 229 G CA 0.150 45.152 45.100 -0.162 0.000 0.623 229 G HN 0.491 nan 8.290 nan 0.000 0.514 230 V N 2.021 121.536 119.914 -0.665 0.000 2.324 230 V HA -0.166 3.952 4.120 -0.002 0.000 0.250 230 V C 3.061 178.637 176.094 -0.864 0.000 1.060 230 V CA 4.055 65.740 62.300 -1.025 0.000 1.042 230 V CB -0.575 30.564 31.823 -1.140 0.000 0.650 230 V HN 1.155 nan 8.190 nan 0.000 0.450 231 T N -3.653 110.378 114.554 -0.871 0.000 3.163 231 T HA -0.023 4.325 4.350 -0.002 0.000 0.260 231 T C 1.521 175.883 174.700 -0.563 0.000 1.156 231 T CA 1.248 62.633 62.100 -1.191 0.000 1.072 231 T CB -0.085 68.300 68.868 -0.805 0.000 0.937 231 T HN 0.415 nan 8.240 nan 0.000 0.528 232 S N 0.666 116.143 115.700 -0.372 0.000 2.540 232 S HA 0.411 4.880 4.470 -0.002 0.000 0.218 232 S C 0.644 175.172 174.600 -0.120 0.000 0.977 232 S CA -0.456 57.634 58.200 -0.184 0.000 0.918 232 S CB -0.195 62.922 63.200 -0.137 0.000 0.806 232 S HN 0.530 nan 8.310 nan 0.000 0.496 233 M N 1.802 121.313 119.600 -0.148 0.000 2.240 233 M HA 0.182 4.661 4.480 -0.002 0.000 0.333 233 M C -1.761 174.554 176.300 0.025 0.000 1.110 233 M CA -1.681 53.586 55.300 -0.056 0.000 1.173 233 M CB -0.265 32.280 32.600 -0.091 0.000 1.458 233 M HN -0.182 nan 8.290 nan 0.000 0.458 234 P HA -0.145 nan 4.420 nan 0.000 0.215 234 P C 0.209 177.536 177.300 0.043 0.000 1.153 234 P CA 1.405 64.523 63.100 0.030 0.000 0.853 234 P CB 0.186 31.900 31.700 0.023 0.000 0.788 235 D N -3.199 117.247 120.400 0.077 0.000 2.368 235 D HA 0.038 4.677 4.640 -0.002 0.000 0.218 235 D C 0.123 176.503 176.300 0.133 0.000 1.112 235 D CA -0.269 53.785 54.000 0.089 0.000 0.834 235 D CB -0.473 40.386 40.800 0.099 0.000 0.953 235 D HN 0.216 nan 8.370 nan 0.000 0.505 236 Y N 2.246 122.544 120.300 -0.003 0.000 2.359 236 Y HA 0.165 4.714 4.550 -0.002 0.000 0.330 236 Y C -0.055 175.584 175.900 -0.435 0.000 1.143 236 Y CA -0.019 58.026 58.100 -0.092 0.000 1.318 236 Y CB 0.537 38.944 38.460 -0.089 0.000 1.234 236 Y HN -0.362 nan 8.280 nan 0.000 0.522 237 K N 7.409 126.646 120.400 -1.938 0.000 2.426 237 K HA 0.263 4.581 4.320 -0.002 0.000 0.254 237 K C -2.486 173.290 176.600 -1.373 0.000 0.936 237 K CA -1.900 53.611 56.287 -1.293 0.000 0.801 237 K CB 1.748 33.618 32.500 -1.050 0.000 1.139 237 K HN 0.378 nan 8.250 nan 0.000 0.424 238 P HA -0.131 nan 4.420 nan 0.000 0.225 238 P C 0.963 178.125 177.300 -0.230 0.000 1.148 238 P CA 1.083 64.050 63.100 -0.222 0.000 0.779 238 P CB 0.270 31.936 31.700 -0.057 0.000 0.780 239 S N -2.461 113.069 115.700 -0.283 0.000 2.561 239 S HA -0.003 4.466 4.470 -0.002 0.000 0.225 239 S C 0.639 175.215 174.600 -0.040 0.000 0.977 239 S CA -0.168 57.946 58.200 -0.143 0.000 0.926 239 S CB -1.097 62.043 63.200 -0.099 0.000 0.769 239 S HN -0.131 nan 8.310 nan 0.000 0.533 240 F N 3.771 123.641 119.950 -0.134 0.000 2.623 240 F HA 0.293 4.819 4.527 -0.002 0.000 0.383 240 F C -1.869 173.760 175.800 -0.285 0.000 1.077 240 F CA -2.523 55.426 58.000 -0.086 0.000 1.268 240 F CB -0.849 38.140 39.000 -0.018 0.000 1.053 240 F HN 0.072 nan 8.300 nan 0.000 0.571 241 P HA 0.015 nan 4.420 nan 0.000 0.269 241 P C -0.326 176.529 177.300 -0.741 0.000 1.217 241 P CA -0.187 62.456 63.100 -0.761 0.000 0.783 241 P CB 0.537 31.341 31.700 -1.494 0.000 0.898 242 K N 2.753 122.778 120.400 -0.625 0.000 2.419 242 K HA 0.197 4.516 4.320 -0.002 0.000 0.244 242 K C -0.983 175.436 176.600 -0.302 0.000 1.045 242 K CA -0.280 55.800 56.287 -0.344 0.000 1.004 242 K CB 0.174 32.564 32.500 -0.184 0.000 1.376 242 K HN 0.495 nan 8.250 nan 0.000 0.460 243 W N 1.639 122.912 121.300 -0.046 0.000 2.381 243 W HA 0.417 5.076 4.660 -0.002 0.000 0.329 243 W C 0.549 177.077 176.519 0.016 0.000 1.157 243 W CA -0.937 56.403 57.345 -0.007 0.000 1.240 243 W CB 1.130 30.601 29.460 0.018 0.000 1.199 243 W HN 0.441 nan 8.180 nan 0.000 0.579 244 A N 3.160 126.133 122.820 0.256 0.000 2.271 244 A HA 0.547 4.866 4.320 -0.002 0.000 0.288 244 A C 0.093 177.795 177.584 0.196 0.000 1.094 244 A CA -0.623 51.519 52.037 0.175 0.000 0.828 244 A CB 0.598 19.671 19.000 0.122 0.000 1.091 244 A HN 0.703 nan 8.150 nan 0.000 0.493 245 R N 0.518 121.121 120.500 0.171 0.000 2.531 245 R HA 0.336 4.675 4.340 -0.002 0.000 0.273 245 R C -0.623 175.763 176.300 0.144 0.000 1.070 245 R CA -0.332 55.878 56.100 0.183 0.000 1.112 245 R CB 0.519 30.938 30.300 0.198 0.000 1.049 245 R HN 0.766 nan 8.270 nan 0.000 0.508 246 Q N 1.667 121.550 119.800 0.138 0.000 2.257 246 Q HA 0.154 4.493 4.340 -0.002 0.000 0.262 246 Q C -1.138 174.943 176.000 0.136 0.000 0.997 246 Q CA -0.720 55.142 55.803 0.099 0.000 0.873 246 Q CB 1.873 30.638 28.738 0.044 0.000 1.312 246 Q HN 0.651 nan 8.270 nan 0.000 0.450 247 D N 0.243 120.707 120.400 0.107 0.000 2.350 247 D HA 0.070 4.709 4.640 -0.002 0.000 0.249 247 D C 0.373 176.770 176.300 0.161 0.000 1.119 247 D CA -0.030 54.056 54.000 0.145 0.000 0.886 247 D CB 0.491 41.340 40.800 0.082 0.000 1.195 247 D HN 0.301 nan 8.370 nan 0.000 0.437 248 F N 1.299 121.216 119.950 -0.056 0.000 2.250 248 F HA -0.180 4.345 4.527 -0.002 0.000 0.301 248 F C 2.673 178.410 175.800 -0.105 0.000 1.077 248 F CA 1.015 58.955 58.000 -0.099 0.000 1.348 248 F CB -0.759 38.169 39.000 -0.121 0.000 1.040 248 F HN 0.417 nan 8.300 nan 0.000 0.509 249 S N -0.442 115.310 115.700 0.086 0.000 2.400 249 S HA -0.272 4.197 4.470 -0.002 0.000 0.232 249 S C 2.062 176.639 174.600 -0.040 0.000 1.025 249 S CA 1.418 59.625 58.200 0.012 0.000 0.993 249 S CB -0.609 62.602 63.200 0.019 0.000 0.808 249 S HN 0.504 nan 8.310 nan 0.000 0.478 250 K N 0.601 120.973 120.400 -0.046 0.000 2.243 250 K HA 0.106 4.424 4.320 -0.002 0.000 0.201 250 K C 1.745 178.253 176.600 -0.152 0.000 1.051 250 K CA 0.849 57.087 56.287 -0.081 0.000 0.970 250 K CB -0.042 32.424 32.500 -0.057 0.000 0.755 250 K HN 0.348 nan 8.250 nan 0.000 0.465 251 V N 0.731 120.506 119.914 -0.232 0.000 2.346 251 V HA -0.110 4.009 4.120 -0.002 0.000 0.244 251 V C 1.443 177.316 176.094 -0.368 0.000 1.037 251 V CA 1.409 63.483 62.300 -0.376 0.000 1.029 251 V CB 0.653 32.084 31.823 -0.653 0.000 0.663 251 V HN 0.333 nan 8.190 nan 0.000 0.454 252 V N -2.040 117.676 119.914 -0.329 0.000 2.778 252 V HA 0.446 4.564 4.120 -0.002 0.000 0.356 252 V C -2.526 173.447 176.094 -0.202 0.000 1.283 252 V CA -1.805 60.313 62.300 -0.303 0.000 1.247 252 V CB 0.064 31.645 31.823 -0.402 0.000 1.408 252 V HN 0.317 nan 8.190 nan 0.000 0.620 253 P HA 0.336 nan 4.420 nan 0.000 0.269 253 P C -2.492 174.750 177.300 -0.098 0.000 1.209 253 P CA -0.779 62.260 63.100 -0.102 0.000 0.776 253 P CB 0.896 32.547 31.700 -0.082 0.000 0.876 254 P HA 0.244 nan 4.420 nan 0.000 0.269 254 P C -0.271 177.010 177.300 -0.032 0.000 1.857 254 P CA -0.714 62.358 63.100 -0.045 0.000 1.213 254 P CB 0.131 31.813 31.700 -0.029 0.000 1.702 255 L N 2.338 123.524 121.223 -0.062 0.000 2.525 255 L HA 0.087 4.426 4.340 -0.002 0.000 0.278 255 L C 0.529 177.392 176.870 -0.011 0.000 1.218 255 L CA 0.372 55.184 54.840 -0.046 0.000 0.878 255 L CB -0.182 41.778 42.059 -0.165 0.000 1.127 255 L HN 0.117 nan 8.230 nan 0.000 0.492 256 D N 1.940 122.370 120.400 0.051 0.000 2.369 256 D HA -0.009 4.629 4.640 -0.002 0.000 0.241 256 D C 0.784 177.110 176.300 0.042 0.000 1.271 256 D CA -0.085 53.952 54.000 0.062 0.000 0.942 256 D CB 0.441 41.305 40.800 0.107 0.000 1.129 256 D HN 0.621 nan 8.370 nan 0.000 0.476 257 E N -0.547 119.681 120.200 0.047 0.000 2.106 257 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 257 E C 1.138 177.768 176.600 0.051 0.000 0.984 257 E CA 1.341 57.760 56.400 0.032 0.000 0.806 257 E CB -0.219 29.499 29.700 0.030 0.000 0.750 257 E HN 0.461 nan 8.360 nan 0.000 0.458 258 D N -0.689 119.783 120.400 0.120 0.000 2.084 258 D HA -0.122 4.516 4.640 -0.002 0.000 0.194 258 D C 1.853 178.160 176.300 0.012 0.000 0.990 258 D CA 1.582 55.715 54.000 0.222 0.000 0.826 258 D CB -0.706 40.306 40.800 0.353 0.000 0.971 258 D HN 0.377 nan 8.370 nan 0.000 0.453 259 G N 0.772 109.477 108.800 -0.159 0.000 2.418 259 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.217 259 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.217 259 G C 1.711 176.380 174.900 -0.386 0.000 1.158 259 G CA 0.383 45.034 45.100 -0.748 0.000 0.771 259 G HN 0.230 nan 8.290 nan 0.000 0.545 260 R N 0.290 120.674 120.500 -0.194 0.000 2.092 260 R HA -0.010 4.329 4.340 -0.002 0.000 0.231 260 R C 2.856 179.059 176.300 -0.161 0.000 1.119 260 R CA 1.205 57.242 56.100 -0.105 0.000 0.970 260 R CB -0.519 29.774 30.300 -0.011 0.000 0.864 260 R HN 0.394 nan 8.270 nan 0.000 0.440 261 S N 1.285 116.906 115.700 -0.132 0.000 2.359 261 S HA -0.140 4.329 4.470 -0.002 0.000 0.224 261 S C 1.923 176.417 174.600 -0.178 0.000 1.035 261 S CA 1.165 59.306 58.200 -0.099 0.000 1.018 261 S CB -0.157 63.105 63.200 0.103 0.000 0.876 261 S HN 0.242 nan 8.310 nan 0.000 0.448 262 L N 1.308 122.293 121.223 -0.395 0.000 2.046 262 L HA 0.091 4.430 4.340 -0.002 0.000 0.208 262 L C 2.151 178.871 176.870 -0.250 0.000 1.077 262 L CA 1.702 56.195 54.840 -0.579 0.000 0.747 262 L CB -0.848 40.650 42.059 -0.935 0.000 0.896 262 L HN 0.459 nan 8.230 nan 0.000 0.432 263 L N -0.530 120.599 121.223 -0.156 0.000 2.046 263 L HA -0.166 4.172 4.340 -0.002 0.000 0.208 263 L C 2.745 179.565 176.870 -0.083 0.000 1.077 263 L CA 2.083 56.899 54.840 -0.040 0.000 0.747 263 L CB -0.828 41.176 42.059 -0.091 0.000 0.896 263 L HN 0.591 nan 8.230 nan 0.000 0.432 264 S N -1.441 114.074 115.700 -0.308 0.000 2.399 264 S HA -0.249 4.220 4.470 -0.002 0.000 0.231 264 S C 1.857 176.079 174.600 -0.630 0.000 1.022 264 S CA 1.301 59.106 58.200 -0.659 0.000 0.983 264 S CB -0.630 61.929 63.200 -1.068 0.000 0.803 264 S HN 0.701 nan 8.310 nan 0.000 0.480 265 Q N 0.249 119.752 119.800 -0.494 0.000 2.245 265 Q HA 0.170 4.508 4.340 -0.002 0.000 0.201 265 Q C 2.169 178.030 176.000 -0.232 0.000 0.955 265 Q CA 1.189 56.694 55.803 -0.495 0.000 0.870 265 Q CB -0.302 28.355 28.738 -0.135 0.000 0.945 265 Q HN 0.654 nan 8.270 nan 0.000 0.461 266 M N -0.038 119.477 119.600 -0.142 0.000 2.492 266 M HA -0.037 4.442 4.480 -0.002 0.000 0.262 266 M C 1.164 177.424 176.300 -0.068 0.000 1.090 266 M CA 1.016 56.293 55.300 -0.037 0.000 1.110 266 M CB 0.255 32.852 32.600 -0.005 0.000 1.407 266 M HN 0.122 nan 8.290 nan 0.000 0.470 267 L N -1.365 119.752 121.223 -0.177 0.000 2.818 267 L HA 0.207 4.545 4.340 -0.002 0.000 0.243 267 L C 0.005 176.884 176.870 0.014 0.000 1.185 267 L CA -0.384 54.308 54.840 -0.246 0.000 0.988 267 L CB -0.566 41.270 42.059 -0.370 0.000 1.292 267 L HN 0.204 nan 8.230 nan 0.000 0.519 268 H N -1.049 118.054 119.070 0.055 0.000 3.034 268 H HA -0.087 4.468 4.556 -0.002 0.000 0.324 268 H C 0.600 175.957 175.328 0.048 0.000 1.015 268 H CA -0.020 56.052 56.048 0.040 0.000 1.429 268 H CB 0.811 30.586 29.762 0.022 0.000 1.429 268 H HN 0.040 nan 8.280 nan 0.000 0.585 269 Y N 1.017 121.414 120.300 0.162 0.000 2.097 269 Y HA -0.233 4.316 4.550 -0.002 0.000 0.282 269 Y C 1.497 176.848 175.900 -0.916 0.000 1.152 269 Y CA 1.557 59.522 58.100 -0.225 0.000 1.136 269 Y CB -0.146 38.305 38.460 -0.015 0.000 0.975 269 Y HN 0.657 nan 8.280 nan 0.000 0.498 270 D N 0.507 120.577 120.400 -0.550 0.000 2.382 270 D HA 0.002 4.641 4.640 -0.002 0.000 0.259 270 D C -1.946 174.135 176.300 -0.366 0.000 1.224 270 D CA -1.688 51.860 54.000 -0.753 0.000 0.894 270 D CB 1.175 41.818 40.800 -0.262 0.000 1.127 270 D HN 0.044 nan 8.370 nan 0.000 0.487 271 P HA -0.068 nan 4.420 nan 0.000 0.220 271 P C 0.393 177.693 177.300 0.001 0.000 1.148 271 P CA 0.981 64.035 63.100 -0.078 0.000 0.803 271 P CB 0.238 31.943 31.700 0.009 0.000 0.782 272 N N -0.758 117.941 118.700 -0.002 0.000 2.409 272 N HA -0.038 4.700 4.740 -0.002 0.000 0.179 272 N C 1.407 176.926 175.510 0.016 0.000 1.032 272 N CA 0.721 53.787 53.050 0.026 0.000 0.898 272 N CB -0.217 38.296 38.487 0.043 0.000 0.971 272 N HN 0.191 nan 8.380 nan 0.000 0.441 273 K N 0.229 120.620 120.400 -0.015 0.000 2.323 273 K HA 0.103 4.422 4.320 -0.002 0.000 0.197 273 K C 0.524 177.182 176.600 0.097 0.000 1.043 273 K CA -0.170 56.098 56.287 -0.031 0.000 0.997 273 K CB 0.395 32.773 32.500 -0.204 0.000 0.807 273 K HN 0.066 nan 8.250 nan 0.000 0.497 274 R N 2.164 122.743 120.500 0.132 0.000 2.585 274 R HA 0.046 4.385 4.340 -0.002 0.000 0.275 274 R C -0.028 176.376 176.300 0.173 0.000 1.018 274 R CA 0.002 56.228 56.100 0.211 0.000 1.072 274 R CB 0.222 30.625 30.300 0.171 0.000 0.953 274 R HN 0.099 nan 8.270 nan 0.000 0.419 275 I N 3.216 123.888 120.570 0.170 0.000 2.813 275 I HA -0.067 4.102 4.170 -0.002 0.000 0.287 275 I C 0.367 176.567 176.117 0.138 0.000 1.196 275 I CA 0.418 61.806 61.300 0.146 0.000 1.421 275 I CB 0.801 38.880 38.000 0.132 0.000 1.365 275 I HN 0.831 nan 8.210 nan 0.000 0.591 276 S N 5.706 121.485 115.700 0.131 0.000 2.645 276 S HA 0.412 4.881 4.470 -0.002 0.000 0.266 276 S C 1.020 175.703 174.600 0.139 0.000 1.258 276 S CA -0.185 58.098 58.200 0.139 0.000 0.990 276 S CB 1.610 64.880 63.200 0.118 0.000 0.967 276 S HN 0.805 nan 8.310 nan 0.000 0.556 277 A N 1.200 124.110 122.820 0.149 0.000 1.877 277 A HA -0.073 4.246 4.320 -0.002 0.000 0.216 277 A C 2.195 179.805 177.584 0.044 0.000 1.186 277 A CA 1.711 53.794 52.037 0.077 0.000 0.620 277 A CB -0.957 18.050 19.000 0.012 0.000 0.822 277 A HN 0.922 nan 8.150 nan 0.000 0.443 278 K N -0.493 119.942 120.400 0.057 0.000 2.026 278 K HA -0.102 4.217 4.320 -0.002 0.000 0.208 278 K C 2.172 178.819 176.600 0.079 0.000 1.048 278 K CA 1.214 57.529 56.287 0.047 0.000 0.929 278 K CB -0.301 32.231 32.500 0.052 0.000 0.713 278 K HN 0.394 nan 8.250 nan 0.000 0.439 279 A N 0.769 123.652 122.820 0.104 0.000 1.969 279 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 279 A C 2.214 179.914 177.584 0.192 0.000 1.169 279 A CA 1.679 53.796 52.037 0.134 0.000 0.635 279 A CB -0.561 18.515 19.000 0.127 0.000 0.810 279 A HN 0.452 nan 8.150 nan 0.000 0.445 280 A N -0.161 122.774 122.820 0.190 0.000 1.930 280 A HA -0.007 4.312 4.320 -0.002 0.000 0.217 280 A C 2.057 179.882 177.584 0.401 0.000 1.175 280 A CA 1.341 53.545 52.037 0.278 0.000 0.627 280 A CB -0.548 18.580 19.000 0.213 0.000 0.815 280 A HN 0.472 nan 8.150 nan 0.000 0.443 281 L N -0.953 120.388 121.223 0.198 0.000 2.191 281 L HA -0.153 4.185 4.340 -0.002 0.000 0.212 281 L C 2.703 179.789 176.870 0.361 0.000 1.103 281 L CA 0.873 55.791 54.840 0.131 0.000 0.769 281 L CB -0.299 41.696 42.059 -0.108 0.000 0.908 281 L HN 0.431 nan 8.230 nan 0.000 0.438 282 A N -2.255 120.749 122.820 0.306 0.000 2.251 282 A HA -0.056 4.262 4.320 -0.002 0.000 0.209 282 A C 0.991 178.764 177.584 0.314 0.000 1.187 282 A CA -0.091 52.110 52.037 0.273 0.000 0.823 282 A CB -0.590 18.512 19.000 0.170 0.000 0.846 282 A HN 0.310 nan 8.150 nan 0.000 0.486 283 H N 0.594 119.862 119.070 0.331 0.000 2.871 283 H HA 0.079 4.634 4.556 -0.002 0.000 0.355 283 H C -1.746 173.704 175.328 0.204 0.000 1.092 283 H CA -1.018 55.171 56.048 0.234 0.000 1.420 283 H CB 1.111 30.998 29.762 0.208 0.000 1.400 283 H HN 0.003 nan 8.280 nan 0.000 0.604 284 P HA -0.168 nan 4.420 nan 0.000 0.219 284 P C 1.417 178.816 177.300 0.165 0.000 1.146 284 P CA 0.794 63.917 63.100 0.038 0.000 0.808 284 P CB -0.207 31.438 31.700 -0.091 0.000 0.779 285 F N -0.352 119.692 119.950 0.156 0.000 2.184 285 F HA -0.211 4.315 4.527 -0.002 0.000 0.301 285 F C 1.437 177.050 175.800 -0.312 0.000 1.076 285 F CA 1.560 59.462 58.000 -0.164 0.000 1.295 285 F CB -0.649 38.085 39.000 -0.443 0.000 1.026 285 F HN -0.156 nan 8.300 nan 0.000 0.494 286 F N 0.020 120.026 119.950 0.093 0.000 2.765 286 F HA 0.068 4.593 4.527 -0.002 0.000 0.302 286 F C 2.323 178.014 175.800 -0.183 0.000 1.111 286 F CA 0.302 58.220 58.000 -0.137 0.000 1.359 286 F CB -1.105 37.905 39.000 0.017 0.000 1.097 286 F HN 0.087 nan 8.300 nan 0.000 0.577 287 Q N 1.694 121.512 119.800 0.029 0.000 2.112 287 Q HA -0.236 4.102 4.340 -0.002 0.000 0.206 287 Q C 0.603 176.561 176.000 -0.069 0.000 0.987 287 Q CA 2.285 58.084 55.803 -0.007 0.000 0.858 287 Q CB -0.388 28.348 28.738 -0.003 0.000 0.905 287 Q HN 0.494 nan 8.270 nan 0.000 0.420 288 D N 0.146 120.476 120.400 -0.117 0.000 2.525 288 D HA 0.074 4.713 4.640 -0.002 0.000 0.229 288 D C 0.259 176.452 176.300 -0.178 0.000 1.202 288 D CA -0.414 53.507 54.000 -0.132 0.000 0.828 288 D CB -0.184 40.544 40.800 -0.120 0.000 1.008 288 D HN 0.032 nan 8.370 nan 0.000 0.493 289 V N 1.294 121.075 119.914 -0.222 0.000 2.740 289 V HA 0.396 4.515 4.120 -0.002 0.000 0.303 289 V C 0.388 176.344 176.094 -0.230 0.000 1.054 289 V CA 0.751 62.889 62.300 -0.271 0.000 1.106 289 V CB 0.934 32.479 31.823 -0.464 0.000 0.957 289 V HN 0.621 nan 8.190 nan 0.000 0.486 290 T N 3.120 117.568 114.554 -0.177 0.000 2.716 290 T HA 0.493 4.841 4.350 -0.002 0.000 0.286 290 T C -0.668 173.975 174.700 -0.094 0.000 1.052 290 T CA -0.886 61.141 62.100 -0.122 0.000 1.024 290 T CB 1.620 70.431 68.868 -0.095 0.000 1.349 290 T HN 0.637 nan 8.240 nan 0.000 0.525 291 K N 1.905 122.268 120.400 -0.062 0.000 2.562 291 K HA 0.467 4.786 4.320 -0.002 0.000 0.206 291 K C -2.630 173.942 176.600 -0.048 0.000 1.033 291 K CA -1.685 54.578 56.287 -0.040 0.000 1.029 291 K CB 0.354 32.850 32.500 -0.007 0.000 1.393 291 K HN 0.418 nan 8.250 nan 0.000 0.539 292 P HA 0.053 nan 4.420 nan 0.000 0.274 292 P C -0.848 176.412 177.300 -0.066 0.000 1.246 292 P CA -0.769 62.289 63.100 -0.069 0.000 0.795 292 P CB 0.834 32.479 31.700 -0.092 0.000 1.006 293 V N -1.524 118.367 119.914 -0.039 0.000 2.472 293 V HA 0.625 4.744 4.120 -0.002 0.000 0.290 293 V C -2.288 173.787 176.094 -0.031 0.000 1.037 293 V CA -2.129 60.155 62.300 -0.026 0.000 0.908 293 V CB 0.727 32.549 31.823 -0.003 0.000 0.985 293 V HN 0.462 nan 8.190 nan 0.000 0.454 294 P HA 0.298 nan 4.420 nan 0.000 0.274 294 P C -0.998 176.327 177.300 0.041 0.000 1.237 294 P CA -0.001 63.069 63.100 -0.050 0.000 0.793 294 P CB 0.349 31.907 31.700 -0.237 0.000 0.977 295 H N 0.609 119.766 119.070 0.146 0.000 2.705 295 H HA 0.574 5.128 4.556 -0.002 0.000 0.291 295 H C -0.964 174.469 175.328 0.174 0.000 1.085 295 H CA -0.819 55.302 56.048 0.122 0.000 1.357 295 H CB -0.117 29.701 29.762 0.094 0.000 1.419 295 H HN 0.055 nan 8.280 nan 0.000 0.462 296 L N 3.979 125.346 121.223 0.240 0.000 2.341 296 L HA 0.426 4.765 4.340 -0.002 0.000 0.278 296 L C 0.094 177.046 176.870 0.137 0.000 1.005 296 L CA -0.555 54.391 54.840 0.176 0.000 0.818 296 L CB 1.709 43.796 42.059 0.047 0.000 1.259 296 L HN 0.778 nan 8.230 nan 0.000 0.418 297 R N 4.004 124.591 120.500 0.145 0.000 2.278 297 R HA 0.625 4.963 4.340 -0.002 0.000 0.322 297 R C -0.966 175.383 176.300 0.081 0.000 1.058 297 R CA -0.311 55.846 56.100 0.094 0.000 0.991 297 R CB 0.229 30.586 30.300 0.095 0.000 1.140 297 R HN 0.615 nan 8.270 nan 0.000 0.518 298 L N 0.000 121.256 121.223 0.054 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.878 54.840 0.063 0.000 0.813 298 L CB 0.000 42.067 42.059 0.013 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502