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 3i3x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIHPTAIID PKAELHESVE VGPYSIIEGN VSIQEGTIIE GHVKICAGSE DATA SEQUENCE IGKFNRFHQG AVIGVMPQDL GFNQQLLTKT VIGDHNIFRE YSNIHKGTKE DATA SEQUENCE DSPTVIGNKN YFMGNSHVGH DCILGNNNIL THGAVLAGHV TLGNFAFISG DATA SEQUENCE LVAVHQFCFV GDYSMVAGLA KVVQDVPPYS TVDGNPSTVV GLNSVGMKRA DATA SEQUENCE GFSPEVRNAI KHAYKVIYHS GISTRKALDE LEASGNLIEQ VKYIIKFFRD DATA SEQUENCE SDRGVTNHR 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 K N 2.436 122.834 120.400 -0.004 0.000 2.560 2 K HA 0.741 5.060 4.320 -0.001 0.000 0.276 2 K C -2.406 174.187 176.600 -0.012 0.000 1.025 2 K CA -0.177 56.103 56.287 -0.011 0.000 0.974 2 K CB 1.003 33.499 32.500 -0.006 0.000 1.347 2 K HN 0.984 nan 8.250 nan 0.000 0.447 3 I N 4.387 124.942 120.570 -0.024 0.000 2.355 3 I HA 0.252 4.421 4.170 -0.001 0.000 0.288 3 I C 0.195 176.296 176.117 -0.027 0.000 0.999 3 I CA -1.002 60.285 61.300 -0.022 0.000 1.163 3 I CB 1.216 39.195 38.000 -0.035 0.000 1.316 3 I HN 0.615 nan 8.210 nan 0.000 0.454 4 H N 8.819 127.827 119.070 -0.104 0.000 2.928 4 H HA 0.055 4.610 4.556 -0.001 0.000 0.338 4 H C -1.516 173.734 175.328 -0.131 0.000 1.047 4 H CA -0.760 55.208 56.048 -0.134 0.000 1.435 4 H CB 1.517 31.161 29.762 -0.196 0.000 1.428 4 H HN 0.391 nan 8.280 nan 0.000 0.590 5 P HA -0.145 nan 4.420 nan 0.000 0.220 5 P C 1.189 178.440 177.300 -0.081 0.000 1.144 5 P CA 1.573 64.543 63.100 -0.216 0.000 0.800 5 P CB -0.031 31.506 31.700 -0.272 0.000 0.772 6 T N -3.757 110.808 114.554 0.017 0.000 3.100 6 T HA 0.334 4.683 4.350 -0.001 0.000 0.253 6 T C 1.012 175.718 174.700 0.010 0.000 1.118 6 T CA -0.026 62.081 62.100 0.012 0.000 1.058 6 T CB -0.522 68.196 68.868 -0.250 0.000 0.953 6 T HN 0.079 nan 8.240 nan 0.000 0.515 7 A N 1.449 124.267 122.820 -0.003 0.000 2.440 7 A HA 0.596 4.915 4.320 -0.001 0.000 0.251 7 A C 0.049 177.632 177.584 -0.000 0.000 1.089 7 A CA -0.511 51.518 52.037 -0.013 0.000 0.779 7 A CB -0.251 18.732 19.000 -0.029 0.000 1.022 7 A HN 0.599 nan 8.150 nan 0.000 0.492 8 I N 3.375 123.949 120.570 0.007 0.000 2.330 8 I HA 0.296 4.465 4.170 -0.001 0.000 0.286 8 I C -0.653 175.453 176.117 -0.019 0.000 1.025 8 I CA 0.226 61.527 61.300 0.003 0.000 1.197 8 I CB 0.614 38.626 38.000 0.020 0.000 1.358 8 I HN 0.455 nan 8.210 nan 0.000 0.467 9 I N 5.054 125.608 120.570 -0.026 0.000 2.418 9 I HA 0.221 4.390 4.170 -0.001 0.000 0.287 9 I C 0.060 176.156 176.117 -0.035 0.000 1.008 9 I CA -0.703 60.574 61.300 -0.039 0.000 1.104 9 I CB 1.660 39.633 38.000 -0.045 0.000 1.264 9 I HN 0.492 nan 8.210 nan 0.000 0.438 10 D N 8.958 129.335 120.400 -0.038 0.000 2.458 10 D HA 0.034 4.673 4.640 -0.001 0.000 0.243 10 D C -1.425 174.855 176.300 -0.034 0.000 1.146 10 D CA -1.100 52.880 54.000 -0.033 0.000 0.877 10 D CB 1.645 42.424 40.800 -0.036 0.000 1.176 10 D HN 0.304 nan 8.370 nan 0.000 0.461 11 P HA -0.115 nan 4.420 nan 0.000 0.228 11 P C 0.737 178.019 177.300 -0.030 0.000 1.151 11 P CA 0.737 63.819 63.100 -0.029 0.000 0.770 11 P CB 0.400 32.085 31.700 -0.025 0.000 0.786 12 K N -0.335 120.047 120.400 -0.029 0.000 2.361 12 K HA 0.173 4.492 4.320 -0.001 0.000 0.196 12 K C 1.192 177.772 176.600 -0.033 0.000 1.039 12 K CA 0.041 56.311 56.287 -0.029 0.000 1.001 12 K CB -0.261 32.223 32.500 -0.026 0.000 0.795 12 K HN 0.065 nan 8.250 nan 0.000 0.495 13 A N 2.298 125.094 122.820 -0.039 0.000 2.546 13 A HA -0.017 4.303 4.320 -0.001 0.000 0.243 13 A C -0.404 177.154 177.584 -0.044 0.000 1.063 13 A CA 0.203 52.212 52.037 -0.047 0.000 0.757 13 A CB -0.097 18.868 19.000 -0.058 0.000 0.991 13 A HN 0.193 nan 8.150 nan 0.000 0.503 14 E N 1.575 121.750 120.200 -0.042 0.000 2.035 14 E HA 0.408 4.757 4.350 -0.001 0.000 0.271 14 E C -1.447 175.134 176.600 -0.033 0.000 0.953 14 E CA -0.262 56.118 56.400 -0.035 0.000 0.777 14 E CB 0.838 30.523 29.700 -0.026 0.000 1.104 14 E HN 0.453 nan 8.360 nan 0.000 0.408 15 L N 2.876 124.078 121.223 -0.034 0.000 2.313 15 L HA 0.187 4.526 4.340 -0.001 0.000 0.283 15 L C 0.228 177.093 176.870 -0.008 0.000 1.013 15 L CA -0.649 54.178 54.840 -0.023 0.000 0.816 15 L CB 1.062 43.099 42.059 -0.038 0.000 1.236 15 L HN 0.564 nan 8.230 nan 0.000 0.419 16 H N 2.278 121.308 119.070 -0.067 0.000 2.948 16 H HA -0.041 4.515 4.556 -0.001 0.000 0.351 16 H C 0.531 175.824 175.328 -0.058 0.000 1.079 16 H CA 0.319 56.327 56.048 -0.066 0.000 1.407 16 H CB 1.247 30.956 29.762 -0.089 0.000 1.373 16 H HN 0.799 nan 8.280 nan 0.000 0.605 17 E N 1.523 121.428 120.200 -0.492 0.000 2.268 17 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 17 E C 1.727 178.304 176.600 -0.038 0.000 0.995 17 E CA 1.282 57.550 56.400 -0.220 0.000 0.836 17 E CB -0.217 29.335 29.700 -0.247 0.000 0.763 17 E HN 0.506 nan 8.360 nan 0.000 0.491 18 S N 0.159 115.950 115.700 0.153 0.000 2.522 18 S HA 0.053 4.523 4.470 -0.001 0.000 0.227 18 S C 0.886 175.536 174.600 0.082 0.000 0.986 18 S CA -0.054 58.236 58.200 0.151 0.000 0.929 18 S CB -0.461 62.859 63.200 0.201 0.000 0.769 18 S HN 0.094 nan 8.310 nan 0.000 0.529 19 V N 2.954 122.912 119.914 0.073 0.000 2.557 19 V HA 0.075 4.194 4.120 -0.001 0.000 0.301 19 V C 0.344 176.443 176.094 0.009 0.000 1.026 19 V CA 0.422 62.735 62.300 0.022 0.000 1.137 19 V CB -0.064 31.761 31.823 0.004 0.000 0.917 19 V HN 0.493 nan 8.190 nan 0.000 0.484 20 E N 3.548 123.755 120.200 0.010 0.000 2.191 20 E HA 0.655 5.004 4.350 -0.001 0.000 0.278 20 E C -1.184 175.409 176.600 -0.011 0.000 0.972 20 E CA -0.597 55.805 56.400 0.003 0.000 0.804 20 E CB 2.255 31.962 29.700 0.012 0.000 1.110 20 E HN 0.459 nan 8.360 nan 0.000 0.394 21 V N 2.162 122.062 119.914 -0.023 0.000 2.623 21 V HA 0.478 4.597 4.120 -0.001 0.000 0.304 21 V C 0.399 176.465 176.094 -0.046 0.000 1.054 21 V CA -0.835 61.439 62.300 -0.044 0.000 0.882 21 V CB 1.832 33.622 31.823 -0.054 0.000 1.002 21 V HN 0.812 nan 8.190 nan 0.000 0.424 22 G N 4.320 113.068 108.800 -0.086 0.000 2.543 22 G HA2 0.620 4.579 3.960 -0.001 0.000 0.290 22 G HA3 0.620 4.579 3.960 -0.001 0.000 0.290 22 G C -2.692 172.049 174.900 -0.266 0.000 1.310 22 G CA -1.586 43.422 45.100 -0.154 0.000 1.025 22 G HN 0.532 nan 8.290 nan 0.000 0.502 23 P HA -0.005 nan 4.420 nan 0.000 0.264 23 P C -0.840 176.101 177.300 -0.599 0.000 1.193 23 P CA 0.645 63.198 63.100 -0.911 0.000 0.763 23 P CB -0.090 30.866 31.700 -1.240 0.000 0.810 24 Y N -0.995 119.192 120.300 -0.188 0.000 4.409 24 Y HA -0.237 4.312 4.550 -0.001 0.000 0.228 24 Y C 0.647 176.501 175.900 -0.077 0.000 1.108 24 Y CA 0.184 58.225 58.100 -0.099 0.000 1.955 24 Y CB -2.587 35.841 38.460 -0.053 0.000 1.615 24 Y HN 0.237 nan 8.280 nan 0.000 0.665 25 S N 0.724 116.407 115.700 -0.029 0.000 2.584 25 S HA 0.670 5.140 4.470 -0.001 0.000 0.273 25 S C 0.216 174.810 174.600 -0.010 0.000 1.311 25 S CA -0.446 57.740 58.200 -0.024 0.000 1.034 25 S CB 1.234 64.388 63.200 -0.077 0.000 0.939 25 S HN 0.258 nan 8.310 nan 0.000 0.513 26 I N 2.619 123.178 120.570 -0.020 0.000 2.436 26 I HA 0.484 4.654 4.170 -0.001 0.000 0.289 26 I C -0.818 175.258 176.117 -0.067 0.000 1.010 26 I CA -0.310 60.975 61.300 -0.025 0.000 1.098 26 I CB 1.363 39.360 38.000 -0.005 0.000 1.266 26 I HN 0.411 nan 8.210 nan 0.000 0.434 27 I N 5.601 126.129 120.570 -0.069 0.000 2.447 27 I HA 0.362 4.531 4.170 -0.001 0.000 0.287 27 I C -0.080 175.994 176.117 -0.071 0.000 1.023 27 I CA -0.550 60.694 61.300 -0.092 0.000 1.083 27 I CB 1.851 39.787 38.000 -0.107 0.000 1.245 27 I HN 0.595 nan 8.210 nan 0.000 0.434 28 E N 3.127 123.282 120.200 -0.075 0.000 2.561 28 E HA 0.482 4.831 4.350 -0.001 0.000 0.254 28 E C 0.359 176.926 176.600 -0.055 0.000 1.213 28 E CA -0.691 55.675 56.400 -0.058 0.000 0.995 28 E CB 0.951 30.618 29.700 -0.055 0.000 1.233 28 E HN 0.704 nan 8.360 nan 0.000 0.556 29 G N -0.464 108.310 108.800 -0.043 0.000 2.588 29 G HA2 0.088 4.047 3.960 -0.001 0.000 0.281 29 G HA3 0.088 4.047 3.960 -0.001 0.000 0.281 29 G C -0.406 174.470 174.900 -0.040 0.000 1.236 29 G CA -0.438 44.639 45.100 -0.039 0.000 0.969 29 G HN 0.782 nan 8.290 nan 0.000 0.504 30 N N -2.447 116.233 118.700 -0.034 0.000 2.714 30 N HA -0.158 4.581 4.740 -0.001 0.000 0.252 30 N C -0.754 174.730 175.510 -0.042 0.000 1.014 30 N CA 0.456 53.487 53.050 -0.032 0.000 0.735 30 N CB -0.746 37.726 38.487 -0.024 0.000 0.924 30 N HN 0.330 nan 8.380 nan 0.000 0.540 31 V N 0.291 120.175 119.914 -0.051 0.000 2.709 31 V HA 0.700 4.819 4.120 -0.001 0.000 0.308 31 V C -0.151 175.907 176.094 -0.060 0.000 1.062 31 V CA -0.564 61.695 62.300 -0.067 0.000 0.901 31 V CB 2.146 33.915 31.823 -0.090 0.000 1.003 31 V HN 0.316 nan 8.190 nan 0.000 0.425 32 S N 5.226 120.891 115.700 -0.059 0.000 2.521 32 S HA 0.857 5.327 4.470 -0.001 0.000 0.295 32 S C -1.095 173.472 174.600 -0.056 0.000 1.098 32 S CA -0.674 57.498 58.200 -0.047 0.000 0.999 32 S CB 1.709 64.891 63.200 -0.030 0.000 1.034 32 S HN 0.512 nan 8.310 nan 0.000 0.483 33 I N 2.292 122.833 120.570 -0.050 0.000 2.512 33 I HA 0.330 4.500 4.170 -0.001 0.000 0.287 33 I C -0.007 176.089 176.117 -0.034 0.000 1.069 33 I CA -0.551 60.717 61.300 -0.053 0.000 1.056 33 I CB 2.076 40.030 38.000 -0.077 0.000 1.229 33 I HN 0.652 nan 8.210 nan 0.000 0.429 34 Q N 3.320 123.083 119.800 -0.063 0.000 2.222 34 Q HA 0.264 4.603 4.340 -0.001 0.000 0.211 34 Q C -0.013 175.839 176.000 -0.247 0.000 1.013 34 Q CA -0.720 55.011 55.803 -0.120 0.000 0.993 34 Q CB 1.058 29.710 28.738 -0.143 0.000 1.151 34 Q HN 0.546 nan 8.270 nan 0.000 0.544 35 E N -0.530 119.368 120.200 -0.503 0.000 2.414 35 E HA 0.067 4.416 4.350 -0.001 0.000 0.263 35 E C 0.255 176.348 176.600 -0.845 0.000 1.000 35 E CA 0.834 56.752 56.400 -0.803 0.000 0.914 35 E CB -0.048 28.923 29.700 -1.215 0.000 0.948 35 E HN 0.743 nan 8.360 nan 0.000 0.444 36 G N 3.294 111.777 108.800 -0.529 0.000 2.184 36 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.264 36 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.264 36 G C 0.351 175.144 174.900 -0.179 0.000 0.975 36 G CA 0.412 45.265 45.100 -0.411 0.000 0.642 36 G HN 0.631 nan 8.290 nan 0.000 0.536 37 T N 0.798 115.254 114.554 -0.163 0.000 2.919 37 T HA 0.545 4.895 4.350 -0.001 0.000 0.302 37 T C 0.527 175.269 174.700 0.069 0.000 1.031 37 T CA 0.466 62.574 62.100 0.014 0.000 1.127 37 T CB 1.075 69.983 68.868 0.066 0.000 0.952 37 T HN 0.338 nan 8.240 nan 0.000 0.540 38 I N 3.542 124.193 120.570 0.134 0.000 2.466 38 I HA 0.461 4.631 4.170 -0.001 0.000 0.289 38 I C -0.515 175.700 176.117 0.164 0.000 1.026 38 I CA -0.667 60.693 61.300 0.101 0.000 1.078 38 I CB 1.745 39.781 38.000 0.059 0.000 1.249 38 I HN 0.440 nan 8.210 nan 0.000 0.429 39 I N 5.859 126.481 120.570 0.086 0.000 2.406 39 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 39 I C 0.447 176.558 176.117 -0.009 0.000 0.999 39 I CA -0.380 60.959 61.300 0.065 0.000 1.124 39 I CB 1.646 39.617 38.000 -0.049 0.000 1.289 39 I HN 0.647 nan 8.210 nan 0.000 0.441 40 E N 3.452 123.640 120.200 -0.019 0.000 4.416 40 E HA 0.368 4.717 4.350 -0.001 0.000 0.416 40 E C 0.416 176.952 176.600 -0.106 0.000 1.099 40 E CA -0.653 55.702 56.400 -0.076 0.000 2.560 40 E CB 0.333 29.976 29.700 -0.096 0.000 1.873 40 E HN 0.678 nan 8.360 nan 0.000 0.726 41 G N -1.328 107.390 108.800 -0.136 0.000 2.448 41 G HA2 0.241 4.200 3.960 -0.001 0.000 0.285 41 G HA3 0.241 4.200 3.960 -0.001 0.000 0.285 41 G C -0.906 173.899 174.900 -0.158 0.000 1.176 41 G CA -0.166 44.776 45.100 -0.264 0.000 0.852 41 G HN 0.771 nan 8.290 nan 0.000 0.530 42 H N -2.281 116.818 119.070 0.049 0.000 2.921 42 H HA -0.198 4.357 4.556 -0.001 0.000 0.281 42 H C 0.376 175.721 175.328 0.027 0.000 1.165 42 H CA 0.372 56.460 56.048 0.068 0.000 1.151 42 H CB -2.041 27.778 29.762 0.094 0.000 1.311 42 H HN 0.339 nan 8.280 nan 0.000 0.361 43 V N 0.708 120.651 119.914 0.049 0.000 2.607 43 V HA 0.186 4.306 4.120 -0.001 0.000 0.289 43 V C 0.747 176.820 176.094 -0.034 0.000 1.053 43 V CA -0.262 62.038 62.300 -0.000 0.000 0.996 43 V CB 1.831 33.626 31.823 -0.047 0.000 0.995 43 V HN 0.260 nan 8.190 nan 0.000 0.476 44 K N 4.588 124.954 120.400 -0.056 0.000 2.413 44 K HA 0.524 4.843 4.320 -0.001 0.000 0.257 44 K C -1.442 175.063 176.600 -0.157 0.000 0.946 44 K CA -0.643 55.594 56.287 -0.082 0.000 0.823 44 K CB 1.121 33.595 32.500 -0.043 0.000 1.109 44 K HN 0.497 nan 8.250 nan 0.000 0.427 45 I N 4.811 125.267 120.570 -0.190 0.000 2.355 45 I HA 0.233 4.402 4.170 -0.001 0.000 0.288 45 I C 0.193 176.211 176.117 -0.165 0.000 0.999 45 I CA -0.702 60.452 61.300 -0.242 0.000 1.163 45 I CB 0.690 38.504 38.000 -0.310 0.000 1.316 45 I HN 0.630 nan 8.210 nan 0.000 0.454 46 C N 4.214 123.424 119.300 -0.150 0.000 2.362 46 C HA 0.689 5.148 4.460 -0.001 0.000 0.363 46 C C 1.194 176.128 174.990 -0.094 0.000 1.220 46 C CA -0.511 58.442 59.018 -0.108 0.000 2.379 46 C CB 1.417 29.095 27.740 -0.103 0.000 2.351 46 C HN 0.867 nan 8.230 nan 0.000 0.582 47 A N 0.911 123.692 122.820 -0.065 0.000 2.540 47 A HA 0.441 4.761 4.320 -0.001 0.000 0.239 47 A C 1.320 178.878 177.584 -0.044 0.000 1.061 47 A CA 0.875 52.883 52.037 -0.049 0.000 0.758 47 A CB -0.782 18.201 19.000 -0.029 0.000 0.991 47 A HN 2.302 nan 8.150 nan 0.000 0.502 48 G N 1.362 110.137 108.800 -0.041 0.000 2.176 48 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.232 48 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.232 48 G C 0.369 175.240 174.900 -0.049 0.000 0.986 48 G CA 0.243 45.324 45.100 -0.033 0.000 0.643 48 G HN 1.246 nan 8.290 nan 0.000 0.522 49 S N 1.227 116.882 115.700 -0.075 0.000 2.499 49 S HA 0.505 4.975 4.470 -0.001 0.000 0.275 49 S C -0.063 174.491 174.600 -0.077 0.000 1.257 49 S CA -0.153 57.990 58.200 -0.094 0.000 1.050 49 S CB 1.227 64.336 63.200 -0.152 0.000 0.937 49 S HN 0.433 nan 8.310 nan 0.000 0.490 50 E N 2.879 123.047 120.200 -0.053 0.000 2.186 50 E HA 0.386 4.735 4.350 -0.001 0.000 0.255 50 E C -0.983 175.608 176.600 -0.015 0.000 0.881 50 E CA -0.206 56.174 56.400 -0.033 0.000 0.752 50 E CB 1.177 30.868 29.700 -0.015 0.000 1.176 50 E HN 0.488 nan 8.360 nan 0.000 0.421 51 I N 2.100 122.659 120.570 -0.018 0.000 2.433 51 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 51 I C 0.940 177.069 176.117 0.020 0.000 1.001 51 I CA -0.629 60.688 61.300 0.028 0.000 1.119 51 I CB 1.774 39.788 38.000 0.022 0.000 1.289 51 I HN 0.526 nan 8.210 nan 0.000 0.438 52 G N 5.384 114.207 108.800 0.039 0.000 2.624 52 G HA2 0.333 4.293 3.960 -0.001 0.000 0.217 52 G HA3 0.333 4.293 3.960 -0.001 0.000 0.217 52 G C -0.295 174.559 174.900 -0.077 0.000 1.506 52 G CA -0.519 44.575 45.100 -0.010 0.000 1.072 52 G HN 0.525 nan 8.290 nan 0.000 0.568 53 K N -0.994 119.320 120.400 -0.144 0.000 2.110 53 K HA 0.445 4.765 4.320 -0.001 0.000 0.263 53 K C -0.724 175.676 176.600 -0.334 0.000 0.975 53 K CA -0.581 55.478 56.287 -0.380 0.000 0.895 53 K CB 1.179 33.405 32.500 -0.456 0.000 1.060 53 K HN 0.352 nan 8.250 nan 0.000 0.448 54 F N -0.276 119.541 119.950 -0.221 0.000 3.091 54 F HA -0.295 4.232 4.527 -0.001 0.000 0.288 54 F C 0.060 175.763 175.800 -0.161 0.000 0.907 54 F CA 0.002 57.848 58.000 -0.257 0.000 1.028 54 F CB -1.551 37.110 39.000 -0.565 0.000 1.022 54 F HN 0.582 nan 8.300 nan 0.000 0.665 55 N N 1.190 119.916 118.700 0.043 0.000 2.515 55 N HA 0.511 5.251 4.740 -0.001 0.000 0.279 55 N C -0.025 175.498 175.510 0.022 0.000 1.164 55 N CA -0.545 52.523 53.050 0.030 0.000 0.982 55 N CB 1.528 40.055 38.487 0.068 0.000 1.170 55 N HN 0.339 nan 8.380 nan 0.000 0.474 56 R N 1.191 121.636 120.500 -0.093 0.000 2.534 56 R HA 0.394 4.734 4.340 -0.001 0.000 0.301 56 R C -1.488 174.721 176.300 -0.153 0.000 0.961 56 R CA -0.474 55.609 56.100 -0.027 0.000 0.871 56 R CB 0.671 30.990 30.300 0.031 0.000 1.170 56 R HN 0.355 nan 8.270 nan 0.000 0.446 57 F N 3.963 123.984 119.950 0.118 0.000 2.403 57 F HA 0.376 4.903 4.527 -0.001 0.000 0.355 57 F C 0.659 176.493 175.800 0.057 0.000 1.119 57 F CA -0.591 57.479 58.000 0.118 0.000 1.007 57 F CB 1.054 40.037 39.000 -0.029 0.000 1.194 57 F HN 0.346 nan 8.300 nan 0.000 0.443 58 H N 0.996 120.128 119.070 0.104 0.000 2.597 58 H HA 0.099 4.654 4.556 -0.001 0.000 0.370 58 H C 0.078 175.390 175.328 -0.026 0.000 1.281 58 H CA -0.644 55.417 56.048 0.022 0.000 1.422 58 H CB 0.850 30.602 29.762 -0.017 0.000 1.524 58 H HN 0.541 nan 8.280 nan 0.000 0.607 59 Q N 0.141 119.963 119.800 0.037 0.000 2.308 59 Q HA -0.046 4.293 4.340 -0.001 0.000 0.313 59 Q C 0.845 176.680 176.000 -0.274 0.000 1.075 59 Q CA 1.099 56.865 55.803 -0.062 0.000 0.995 59 Q CB -0.085 28.635 28.738 -0.030 0.000 1.107 59 Q HN 0.951 nan 8.270 nan 0.000 0.380 60 G N 2.151 110.876 108.800 -0.124 0.000 2.184 60 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.264 60 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.264 60 G C 0.243 175.143 174.900 -0.000 0.000 0.975 60 G CA 0.066 45.101 45.100 -0.109 0.000 0.642 60 G HN 1.159 nan 8.290 nan 0.000 0.536 61 A N -0.195 122.622 122.820 -0.005 0.000 2.540 61 A HA 0.555 4.874 4.320 -0.001 0.000 0.239 61 A C 0.789 178.403 177.584 0.050 0.000 1.061 61 A CA 0.825 52.909 52.037 0.077 0.000 0.758 61 A CB 0.374 19.472 19.000 0.163 0.000 0.991 61 A HN 1.930 nan 8.150 nan 0.000 0.502 62 V N 1.599 121.541 119.914 0.047 0.000 2.448 62 V HA 0.760 4.879 4.120 -0.001 0.000 0.295 62 V C -0.643 175.412 176.094 -0.066 0.000 1.025 62 V CA -0.865 61.428 62.300 -0.011 0.000 0.859 62 V CB 1.376 33.208 31.823 0.015 0.000 0.988 62 V HN 0.589 nan 8.190 nan 0.000 0.431 63 I N 4.638 125.122 120.570 -0.144 0.000 2.447 63 I HA 0.726 4.895 4.170 -0.001 0.000 0.287 63 I C 0.980 176.987 176.117 -0.182 0.000 1.023 63 I CA 0.363 61.543 61.300 -0.200 0.000 1.083 63 I CB 0.837 38.635 38.000 -0.336 0.000 1.245 63 I HN 1.118 nan 8.210 nan 0.000 0.434 64 G N 4.731 113.436 108.800 -0.157 0.000 2.137 64 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.237 64 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.237 64 G C 0.157 174.958 174.900 -0.166 0.000 1.002 64 G CA 0.150 45.164 45.100 -0.144 0.000 0.702 64 G HN 0.816 nan 8.290 nan 0.000 0.515 65 V N -1.883 117.889 119.914 -0.237 0.000 3.096 65 V HA 0.671 4.791 4.120 -0.001 0.000 0.306 65 V C 1.380 177.243 176.094 -0.385 0.000 1.088 65 V CA -0.996 61.118 62.300 -0.311 0.000 1.129 65 V CB 0.741 32.354 31.823 -0.350 0.000 1.014 65 V HN 0.286 nan 8.190 nan 0.000 0.486 66 M N 2.812 122.260 119.600 -0.253 0.000 2.248 66 M HA 0.208 4.688 4.480 -0.001 0.000 0.343 66 M C -2.043 174.151 176.300 -0.177 0.000 1.243 66 M CA -1.286 53.925 55.300 -0.148 0.000 1.025 66 M CB -0.763 31.839 32.600 0.003 0.000 1.759 66 M HN 0.547 nan 8.290 nan 0.000 0.452 67 P HA -0.062 nan 4.420 nan 0.000 0.261 67 P C -0.611 176.748 177.300 0.099 0.000 1.173 67 P CA 0.451 63.485 63.100 -0.111 0.000 0.760 67 P CB 0.193 31.462 31.700 -0.718 0.000 0.783 68 Q N 2.213 122.192 119.800 0.298 0.000 2.837 68 Q HA 0.149 4.488 4.340 -0.001 0.000 0.235 68 Q C -0.531 175.560 176.000 0.150 0.000 1.348 68 Q CA 0.410 56.329 55.803 0.193 0.000 0.990 68 Q CB -0.298 28.530 28.738 0.150 0.000 1.570 68 Q HN 0.327 nan 8.270 nan 0.000 0.575 69 D N 1.037 121.483 120.400 0.077 0.000 2.470 69 D HA 0.071 4.710 4.640 -0.001 0.000 0.233 69 D C 0.402 176.753 176.300 0.085 0.000 1.372 69 D CA -0.431 53.590 54.000 0.034 0.000 0.994 69 D CB 0.940 41.608 40.800 -0.221 0.000 1.377 69 D HN 0.160 nan 8.370 nan 0.000 0.586 70 L N 2.546 123.815 121.223 0.077 0.000 2.131 70 L HA 0.083 4.422 4.340 -0.001 0.000 0.210 70 L C 1.851 178.761 176.870 0.067 0.000 1.092 70 L CA 2.016 56.897 54.840 0.068 0.000 0.759 70 L CB -0.624 41.466 42.059 0.050 0.000 0.903 70 L HN 0.624 nan 8.230 nan 0.000 0.435 71 G N -2.007 106.838 108.800 0.074 0.000 3.284 71 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.236 71 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.236 71 G C 0.294 175.239 174.900 0.075 0.000 1.158 71 G CA -0.408 44.727 45.100 0.058 0.000 0.774 71 G HN 0.151 nan 8.290 nan 0.000 0.545 72 F N 2.244 122.169 119.950 -0.041 0.000 2.543 72 F HA 0.301 4.827 4.527 -0.000 0.000 0.375 72 F C 0.347 176.126 175.800 -0.036 0.000 1.075 72 F CA -1.754 56.213 58.000 -0.055 0.000 1.225 72 F CB 0.649 39.594 39.000 -0.091 0.000 1.099 72 F HN 0.015 nan 8.300 nan 0.000 0.561 73 N N 5.954 124.159 118.700 -0.826 0.000 2.402 73 N HA -0.007 4.733 4.740 -0.001 0.000 0.259 73 N C 0.455 175.260 175.510 -1.174 0.000 1.167 73 N CA 0.297 52.910 53.050 -0.727 0.000 0.949 73 N CB 0.497 38.731 38.487 -0.422 0.000 1.212 73 N HN 0.816 nan 8.380 nan 0.000 0.493 74 Q N 1.473 120.866 119.800 -0.679 0.000 2.541 74 Q HA -0.050 4.290 4.340 -0.001 0.000 0.215 74 Q C 0.448 176.325 176.000 -0.205 0.000 0.977 74 Q CA 0.693 56.282 55.803 -0.356 0.000 0.934 74 Q CB 0.344 29.037 28.738 -0.074 0.000 0.988 74 Q HN 0.623 nan 8.270 nan 0.000 0.521 75 Q N -0.182 119.470 119.800 -0.245 0.000 2.392 75 Q HA 0.140 4.480 4.340 -0.001 0.000 0.203 75 Q C 0.286 176.218 176.000 -0.114 0.000 0.917 75 Q CA 0.203 55.925 55.803 -0.135 0.000 0.939 75 Q CB 0.450 29.120 28.738 -0.113 0.000 1.063 75 Q HN 0.393 nan 8.270 nan 0.000 0.516 76 L N 1.335 122.454 121.223 -0.174 0.000 2.426 76 L HA 0.103 4.442 4.340 -0.001 0.000 0.271 76 L C 0.271 177.167 176.870 0.043 0.000 1.169 76 L CA -0.608 54.195 54.840 -0.062 0.000 0.836 76 L CB 0.259 42.282 42.059 -0.059 0.000 1.112 76 L HN 0.004 nan 8.230 nan 0.000 0.465 77 L N 3.872 125.118 121.223 0.038 0.000 2.328 77 L HA 0.259 4.599 4.340 -0.001 0.000 0.280 77 L C 0.393 177.303 176.870 0.067 0.000 1.111 77 L CA 0.199 55.067 54.840 0.047 0.000 0.909 77 L CB 0.253 42.323 42.059 0.018 0.000 1.277 77 L HN 0.710 nan 8.230 nan 0.000 0.433 78 T N 1.149 115.766 114.554 0.105 0.000 2.945 78 T HA 0.626 4.975 4.350 -0.001 0.000 0.286 78 T C -0.059 174.656 174.700 0.026 0.000 1.025 78 T CA -0.903 61.248 62.100 0.084 0.000 1.039 78 T CB 1.648 70.594 68.868 0.130 0.000 1.068 78 T HN 0.479 nan 8.240 nan 0.000 0.497 79 K N 0.460 120.863 120.400 0.005 0.000 2.221 79 K HA 0.628 4.948 4.320 -0.001 0.000 0.243 79 K C -0.762 175.818 176.600 -0.034 0.000 0.968 79 K CA -0.868 55.411 56.287 -0.014 0.000 0.846 79 K CB 1.907 34.404 32.500 -0.005 0.000 1.141 79 K HN 0.661 nan 8.250 nan 0.000 0.434 80 T N 1.231 115.759 114.554 -0.044 0.000 2.864 80 T HA 0.260 4.609 4.350 -0.001 0.000 0.310 80 T C -0.718 173.963 174.700 -0.032 0.000 1.040 80 T CA -0.669 61.400 62.100 -0.051 0.000 0.977 80 T CB 0.829 69.648 68.868 -0.082 0.000 0.976 80 T HN 0.128 nan 8.240 nan 0.000 0.459 81 V N 5.494 125.402 119.914 -0.009 0.000 2.364 81 V HA 0.490 4.609 4.120 -0.001 0.000 0.272 81 V C -0.082 176.037 176.094 0.042 0.000 1.036 81 V CA -0.589 61.719 62.300 0.013 0.000 0.880 81 V CB 0.786 32.621 31.823 0.020 0.000 0.991 81 V HN 0.797 nan 8.190 nan 0.000 0.460 82 I N 3.910 124.516 120.570 0.061 0.000 2.436 82 I HA 0.560 4.730 4.170 -0.001 0.000 0.289 82 I C 1.044 177.231 176.117 0.117 0.000 1.010 82 I CA -0.150 61.226 61.300 0.126 0.000 1.098 82 I CB 2.024 40.131 38.000 0.179 0.000 1.266 82 I HN 0.695 nan 8.210 nan 0.000 0.434 83 G N 4.515 113.390 108.800 0.125 0.000 2.803 83 G HA2 0.169 4.128 3.960 -0.001 0.000 0.177 83 G HA3 0.169 4.128 3.960 -0.001 0.000 0.177 83 G C -0.551 174.411 174.900 0.103 0.000 1.629 83 G CA -0.077 45.083 45.100 0.100 0.000 1.077 83 G HN 0.513 nan 8.290 nan 0.000 0.556 84 D N -1.322 119.144 120.400 0.110 0.000 2.252 84 D HA 0.440 5.079 4.640 -0.001 0.000 0.245 84 D C -0.324 176.074 176.300 0.164 0.000 1.009 84 D CA -0.425 53.630 54.000 0.092 0.000 0.870 84 D CB 1.171 42.054 40.800 0.139 0.000 1.251 84 D HN 0.578 nan 8.370 nan 0.000 0.460 85 H N -0.885 118.271 119.070 0.143 0.000 2.899 85 H HA -0.154 4.401 4.556 -0.001 0.000 0.282 85 H C -0.169 175.172 175.328 0.021 0.000 1.198 85 H CA 0.545 56.654 56.048 0.101 0.000 1.140 85 H CB -1.222 28.584 29.762 0.072 0.000 1.317 85 H HN 0.252 nan 8.280 nan 0.000 0.375 86 N N 0.620 119.364 118.700 0.073 0.000 2.515 86 N HA 0.428 5.168 4.740 -0.001 0.000 0.279 86 N C 0.160 175.534 175.510 -0.228 0.000 1.164 86 N CA -0.119 52.877 53.050 -0.089 0.000 0.982 86 N CB 1.537 39.984 38.487 -0.067 0.000 1.170 86 N HN 0.167 nan 8.380 nan 0.000 0.474 87 I N 1.702 122.009 120.570 -0.439 0.000 2.436 87 I HA 0.316 4.485 4.170 -0.001 0.000 0.289 87 I C -0.978 174.727 176.117 -0.687 0.000 1.010 87 I CA -0.538 60.471 61.300 -0.485 0.000 1.098 87 I CB 0.893 38.554 38.000 -0.565 0.000 1.266 87 I HN 0.273 nan 8.210 nan 0.000 0.434 88 F N 5.625 125.395 119.950 -0.300 0.000 2.382 88 F HA 0.519 5.045 4.527 -0.001 0.000 0.361 88 F C 0.620 176.332 175.800 -0.146 0.000 1.109 88 F CA -0.818 57.070 58.000 -0.186 0.000 1.031 88 F CB 0.640 39.506 39.000 -0.224 0.000 1.234 88 F HN 0.304 nan 8.300 nan 0.000 0.445 89 R N 0.823 121.247 120.500 -0.125 0.000 2.652 89 R HA 0.239 4.578 4.340 -0.001 0.000 0.272 89 R C -0.110 176.162 176.300 -0.046 0.000 1.162 89 R CA -0.844 55.114 56.100 -0.238 0.000 1.199 89 R CB 0.285 30.428 30.300 -0.261 0.000 1.166 89 R HN 0.485 nan 8.270 nan 0.000 0.597 90 E N 0.763 120.918 120.200 -0.075 0.000 2.480 90 E HA -0.039 4.311 4.350 -0.001 0.000 0.258 90 E C -0.398 176.134 176.600 -0.113 0.000 0.984 90 E CA 0.740 57.028 56.400 -0.187 0.000 0.930 90 E CB -0.348 29.244 29.700 -0.180 0.000 0.936 90 E HN 0.440 nan 8.360 nan 0.000 0.466 91 Y N -0.463 119.891 120.300 0.090 0.000 4.753 91 Y HA -0.347 4.202 4.550 -0.001 0.000 0.232 91 Y C 0.679 176.612 175.900 0.054 0.000 1.029 91 Y CA 0.444 58.582 58.100 0.063 0.000 1.996 91 Y CB -2.244 36.244 38.460 0.047 0.000 1.602 91 Y HN 0.496 nan 8.280 nan 0.000 0.621 92 S N 2.234 118.019 115.700 0.141 0.000 2.566 92 S HA 0.328 4.797 4.470 -0.001 0.000 0.280 92 S C 0.125 174.815 174.600 0.149 0.000 1.343 92 S CA -0.039 58.244 58.200 0.138 0.000 1.036 92 S CB 1.014 64.309 63.200 0.159 0.000 0.866 92 S HN 0.494 nan 8.310 nan 0.000 0.526 93 N N 1.577 120.372 118.700 0.159 0.000 2.533 93 N HA 0.316 5.056 4.740 -0.001 0.000 0.289 93 N C -1.550 174.092 175.510 0.219 0.000 1.103 93 N CA -0.729 52.441 53.050 0.200 0.000 0.877 93 N CB 0.743 39.389 38.487 0.265 0.000 1.419 93 N HN 0.508 nan 8.380 nan 0.000 0.517 94 I N 2.314 122.951 120.570 0.111 0.000 2.378 94 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 94 I C 0.342 176.525 176.117 0.109 0.000 0.992 94 I CA -0.387 60.923 61.300 0.016 0.000 1.154 94 I CB 0.751 38.668 38.000 -0.138 0.000 1.315 94 I HN 0.470 nan 8.210 nan 0.000 0.448 95 H N 4.902 123.899 119.070 -0.122 0.000 2.479 95 H HA 0.334 4.890 4.556 -0.001 0.000 0.335 95 H C 0.035 175.287 175.328 -0.127 0.000 1.142 95 H CA -0.899 55.094 56.048 -0.091 0.000 1.234 95 H CB 2.621 32.363 29.762 -0.034 0.000 1.503 95 H HN 0.497 nan 8.280 nan 0.000 0.510 96 K N 1.144 121.509 120.400 -0.058 0.000 2.117 96 K HA 0.367 4.686 4.320 -0.001 0.000 0.240 96 K C 0.522 177.040 176.600 -0.135 0.000 1.031 96 K CA -0.716 55.511 56.287 -0.100 0.000 0.909 96 K CB 0.520 32.953 32.500 -0.111 0.000 1.097 96 K HN 0.557 nan 8.250 nan 0.000 0.492 97 G N -0.602 108.125 108.800 -0.122 0.000 2.651 97 G HA2 0.155 4.115 3.960 -0.001 0.000 0.260 97 G HA3 0.155 4.115 3.960 -0.001 0.000 0.260 97 G C 0.519 175.285 174.900 -0.224 0.000 1.216 97 G CA -0.191 44.834 45.100 -0.124 0.000 0.913 97 G HN 0.751 nan 8.290 nan 0.000 0.535 98 T N -2.995 111.471 114.554 -0.147 0.000 3.054 98 T HA 0.358 4.707 4.350 -0.001 0.000 0.255 98 T C 0.554 175.396 174.700 0.237 0.000 1.035 98 T CA 0.102 62.147 62.100 -0.093 0.000 0.941 98 T CB 0.312 69.096 68.868 -0.141 0.000 1.026 98 T HN 0.275 nan 8.240 nan 0.000 0.533 99 K N 0.645 121.134 120.400 0.149 0.000 2.435 99 K HA 0.504 4.823 4.320 -0.001 0.000 0.251 99 K C 0.352 177.017 176.600 0.108 0.000 0.954 99 K CA -0.613 55.761 56.287 0.144 0.000 0.820 99 K CB 2.014 34.584 32.500 0.117 0.000 1.292 99 K HN -0.087 nan 8.250 nan 0.000 0.436 100 E N 0.490 120.743 120.200 0.089 0.000 2.409 100 E HA -0.153 4.196 4.350 -0.001 0.000 0.198 100 E C -0.121 176.510 176.600 0.051 0.000 1.024 100 E CA 1.211 57.650 56.400 0.064 0.000 0.861 100 E CB 0.171 29.900 29.700 0.047 0.000 0.788 100 E HN 0.497 nan 8.360 nan 0.000 0.521 101 D N -0.870 119.564 120.400 0.056 0.000 2.479 101 D HA 0.013 4.652 4.640 -0.001 0.000 0.218 101 D C -0.034 176.301 176.300 0.057 0.000 1.177 101 D CA -0.142 53.888 54.000 0.051 0.000 0.830 101 D CB 0.537 41.367 40.800 0.050 0.000 1.014 101 D HN -0.130 nan 8.370 nan 0.000 0.503 102 S N 1.608 117.343 115.700 0.060 0.000 2.399 102 S HA 0.437 4.906 4.470 -0.001 0.000 0.215 102 S C -2.878 171.736 174.600 0.022 0.000 1.456 102 S CA -1.128 57.105 58.200 0.056 0.000 1.199 102 S CB 0.838 64.091 63.200 0.089 0.000 1.063 102 S HN -0.070 nan 8.310 nan 0.000 0.476 103 P HA 0.341 nan 4.420 nan 0.000 0.278 103 P C -0.505 176.772 177.300 -0.039 0.000 1.266 103 P CA -0.357 62.735 63.100 -0.013 0.000 0.807 103 P CB 0.554 32.254 31.700 -0.000 0.000 1.094 104 T N 0.230 114.751 114.554 -0.055 0.000 2.869 104 T HA 0.360 4.709 4.350 -0.001 0.000 0.295 104 T C -0.091 174.590 174.700 -0.032 0.000 0.987 104 T CA -0.074 61.985 62.100 -0.067 0.000 1.109 104 T CB 0.169 68.987 68.868 -0.083 0.000 0.932 104 T HN 0.106 nan 8.240 nan 0.000 0.518 105 V N 4.594 124.497 119.914 -0.018 0.000 2.577 105 V HA 0.540 4.659 4.120 -0.001 0.000 0.303 105 V C -0.466 175.654 176.094 0.044 0.000 1.042 105 V CA -0.785 61.526 62.300 0.018 0.000 0.872 105 V CB 1.691 33.530 31.823 0.026 0.000 0.998 105 V HN 0.774 nan 8.190 nan 0.000 0.423 106 I N 2.987 123.605 120.570 0.079 0.000 2.498 106 I HA 0.654 4.824 4.170 -0.001 0.000 0.290 106 I C 1.019 177.208 176.117 0.120 0.000 1.032 106 I CA -0.145 61.234 61.300 0.133 0.000 1.073 106 I CB 2.201 40.331 38.000 0.217 0.000 1.251 106 I HN 0.722 nan 8.210 nan 0.000 0.426 107 G N 4.781 113.640 108.800 0.098 0.000 3.022 107 G HA2 0.192 4.151 3.960 -0.001 0.000 0.157 107 G HA3 0.192 4.151 3.960 -0.001 0.000 0.157 107 G C -0.108 174.840 174.900 0.081 0.000 1.691 107 G CA -0.243 44.902 45.100 0.075 0.000 1.079 107 G HN 0.555 nan 8.290 nan 0.000 0.549 108 N N 0.000 118.728 118.700 0.047 0.000 2.370 108 N HA 0.328 5.067 4.740 -0.001 0.000 0.303 108 N C -0.478 175.027 175.510 -0.009 0.000 1.103 108 N CA -0.554 52.530 53.050 0.057 0.000 0.848 108 N CB 1.777 40.309 38.487 0.076 0.000 1.235 108 N HN 0.508 nan 8.380 nan 0.000 0.496 109 K N -0.459 119.956 120.400 0.024 0.000 3.069 109 K HA -0.167 4.152 4.320 -0.001 0.000 0.267 109 K C -0.583 175.937 176.600 -0.133 0.000 1.082 109 K CA 0.536 56.801 56.287 -0.036 0.000 0.782 109 K CB -1.187 31.268 32.500 -0.075 0.000 1.230 109 K HN 0.567 nan 8.250 nan 0.000 0.488 110 N N 0.353 118.958 118.700 -0.159 0.000 2.515 110 N HA 0.225 4.964 4.740 -0.001 0.000 0.279 110 N C -0.839 174.421 175.510 -0.416 0.000 1.164 110 N CA -0.054 52.795 53.050 -0.336 0.000 0.982 110 N CB 0.676 38.938 38.487 -0.376 0.000 1.170 110 N HN 0.106 nan 8.380 nan 0.000 0.474 111 Y N 1.133 121.008 120.300 -0.709 0.000 2.326 111 Y HA 0.375 4.924 4.550 -0.001 0.000 0.329 111 Y C -1.371 174.076 175.900 -0.754 0.000 0.973 111 Y CA -0.895 56.877 58.100 -0.546 0.000 1.162 111 Y CB 0.522 38.805 38.460 -0.296 0.000 1.147 111 Y HN 0.333 nan 8.280 nan 0.000 0.456 112 F N 6.452 126.121 119.950 -0.468 0.000 2.347 112 F HA 0.450 4.977 4.527 -0.001 0.000 0.366 112 F C 0.196 175.854 175.800 -0.238 0.000 1.107 112 F CA -0.655 57.171 58.000 -0.289 0.000 1.058 112 F CB 0.754 39.571 39.000 -0.306 0.000 1.236 112 F HN 0.330 nan 8.300 nan 0.000 0.456 113 M N 1.531 121.155 119.600 0.039 0.000 2.103 113 M HA 0.274 4.753 4.480 -0.001 0.000 0.291 113 M C 1.156 177.384 176.300 -0.119 0.000 1.216 113 M CA -0.203 55.120 55.300 0.038 0.000 1.132 113 M CB 0.329 33.014 32.600 0.142 0.000 1.396 113 M HN 0.736 nan 8.290 nan 0.000 0.479 114 G N 0.767 109.429 108.800 -0.230 0.000 2.321 114 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.237 114 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.237 114 G C 0.500 175.058 174.900 -0.570 0.000 1.282 114 G CA -0.267 44.623 45.100 -0.350 0.000 0.886 114 G HN 0.973 nan 8.290 nan 0.000 0.528 115 N N -1.175 117.435 118.700 -0.150 0.000 2.713 115 N HA -0.228 4.511 4.740 -0.001 0.000 0.251 115 N C 0.889 176.379 175.510 -0.033 0.000 1.117 115 N CA 1.257 54.278 53.050 -0.048 0.000 0.770 115 N CB -1.073 37.392 38.487 -0.037 0.000 1.137 115 N HN 0.944 nan 8.380 nan 0.000 0.566 116 S N -0.114 115.571 115.700 -0.026 0.000 2.580 116 S HA 0.341 4.810 4.470 -0.001 0.000 0.274 116 S C -0.262 174.417 174.600 0.132 0.000 1.329 116 S CA -0.375 57.856 58.200 0.052 0.000 1.036 116 S CB 2.165 65.409 63.200 0.074 0.000 0.919 116 S HN 0.393 nan 8.310 nan 0.000 0.515 117 H N 0.500 119.573 119.070 0.005 0.000 2.589 117 H HA 0.638 5.193 4.556 -0.001 0.000 0.351 117 H C -1.598 173.695 175.328 -0.059 0.000 1.074 117 H CA -0.811 55.216 56.048 -0.035 0.000 1.203 117 H CB 1.498 31.210 29.762 -0.083 0.000 1.558 117 H HN 0.527 nan 8.280 nan 0.000 0.522 118 V N 5.425 124.906 119.914 -0.722 0.000 2.376 118 V HA 0.475 4.595 4.120 -0.001 0.000 0.287 118 V C 0.980 176.542 176.094 -0.887 0.000 1.015 118 V CA -0.243 61.678 62.300 -0.631 0.000 0.834 118 V CB 1.245 32.899 31.823 -0.282 0.000 1.001 118 V HN 1.040 nan 8.190 nan 0.000 0.428 119 G N 2.632 110.916 108.800 -0.860 0.000 2.634 119 G HA2 0.346 4.305 3.960 -0.001 0.000 0.255 119 G HA3 0.346 4.305 3.960 -0.001 0.000 0.255 119 G C -0.076 174.563 174.900 -0.435 0.000 1.205 119 G CA -0.431 44.284 45.100 -0.642 0.000 0.884 119 G HN 1.078 nan 8.290 nan 0.000 0.549 120 H N -1.324 117.598 119.070 -0.246 0.000 3.064 120 H HA 0.168 4.724 4.556 -0.001 0.000 0.329 120 H C 0.234 175.320 175.328 -0.405 0.000 1.020 120 H CA 0.202 56.095 56.048 -0.259 0.000 1.402 120 H CB 0.337 29.948 29.762 -0.253 0.000 1.379 120 H HN 0.577 nan 8.280 nan 0.000 0.594 121 D N -0.209 120.042 120.400 -0.247 0.000 3.077 121 D HA -0.228 4.412 4.640 -0.001 0.000 0.212 121 D C -0.420 175.667 176.300 -0.354 0.000 1.125 121 D CA 0.862 54.647 54.000 -0.357 0.000 0.970 121 D CB -1.769 38.595 40.800 -0.726 0.000 1.110 121 D HN 0.562 nan 8.370 nan 0.000 0.419 122 C N 1.182 120.301 119.300 -0.302 0.000 2.676 122 C HA 0.255 4.715 4.460 -0.001 0.000 0.416 122 C C 0.976 175.891 174.990 -0.126 0.000 1.299 122 C CA -0.271 58.610 59.018 -0.228 0.000 2.048 122 C CB 0.167 27.776 27.740 -0.219 0.000 2.713 122 C HN 0.205 nan 8.230 nan 0.000 0.624 123 I N 4.188 124.705 120.570 -0.088 0.000 2.439 123 I HA 0.380 4.549 4.170 -0.001 0.000 0.283 123 I C -0.583 175.538 176.117 0.006 0.000 1.023 123 I CA -0.213 61.075 61.300 -0.019 0.000 1.100 123 I CB 1.059 39.066 38.000 0.013 0.000 1.238 123 I HN 0.377 nan 8.210 nan 0.000 0.445 124 L N 5.196 126.441 121.223 0.035 0.000 2.346 124 L HA 0.687 5.026 4.340 -0.001 0.000 0.276 124 L C 1.020 177.922 176.870 0.053 0.000 1.006 124 L CA -0.017 54.854 54.840 0.051 0.000 0.817 124 L CB 1.751 43.867 42.059 0.094 0.000 1.272 124 L HN 0.649 nan 8.230 nan 0.000 0.421 125 G N 1.887 110.709 108.800 0.037 0.000 2.935 125 G HA2 0.143 4.102 3.960 -0.001 0.000 0.157 125 G HA3 0.143 4.102 3.960 -0.001 0.000 0.157 125 G C -0.099 174.788 174.900 -0.022 0.000 1.712 125 G CA -0.312 44.802 45.100 0.024 0.000 1.071 125 G HN 0.563 nan 8.290 nan 0.000 0.539 126 N N 0.502 119.154 118.700 -0.079 0.000 2.335 126 N HA 0.252 4.991 4.740 -0.001 0.000 0.304 126 N C -0.254 175.019 175.510 -0.396 0.000 1.135 126 N CA -0.650 52.297 53.050 -0.172 0.000 0.817 126 N CB 1.492 39.902 38.487 -0.129 0.000 1.294 126 N HN 0.529 nan 8.380 nan 0.000 0.497 127 N N -0.039 118.389 118.700 -0.453 0.000 2.741 127 N HA -0.165 4.574 4.740 -0.001 0.000 0.251 127 N C -0.890 174.300 175.510 -0.533 0.000 1.112 127 N CA 0.578 53.214 53.050 -0.690 0.000 0.750 127 N CB -0.845 36.670 38.487 -1.621 0.000 1.119 127 N HN 0.593 nan 8.380 nan 0.000 0.561 128 N N 0.921 119.405 118.700 -0.361 0.000 2.513 128 N HA 0.379 5.119 4.740 -0.001 0.000 0.274 128 N C 0.348 175.686 175.510 -0.286 0.000 1.189 128 N CA 0.193 53.084 53.050 -0.266 0.000 0.975 128 N CB 1.114 39.463 38.487 -0.229 0.000 1.157 128 N HN 0.190 nan 8.380 nan 0.000 0.465 129 I N 1.828 122.289 120.570 -0.183 0.000 2.418 129 I HA 0.226 4.396 4.170 -0.001 0.000 0.287 129 I C -0.687 175.250 176.117 -0.299 0.000 1.008 129 I CA -0.842 60.352 61.300 -0.177 0.000 1.104 129 I CB 1.782 39.845 38.000 0.105 0.000 1.264 129 I HN 0.134 nan 8.210 nan 0.000 0.438 130 L N 6.803 127.820 121.223 -0.344 0.000 2.277 130 L HA 0.456 4.795 4.340 -0.001 0.000 0.284 130 L C 0.223 177.003 176.870 -0.150 0.000 1.028 130 L CA 0.263 54.954 54.840 -0.249 0.000 0.835 130 L CB 1.209 43.184 42.059 -0.141 0.000 1.215 130 L HN 0.559 nan 8.230 nan 0.000 0.425 131 T N 2.888 117.320 114.554 -0.203 0.000 2.788 131 T HA 0.119 4.468 4.350 -0.001 0.000 0.287 131 T C 0.058 174.764 174.700 0.010 0.000 1.007 131 T CA -0.280 61.768 62.100 -0.087 0.000 1.005 131 T CB 0.186 68.947 68.868 -0.179 0.000 1.012 131 T HN 0.393 nan 8.240 nan 0.000 0.530 132 H N 0.537 119.614 119.070 0.011 0.000 3.167 132 H HA 0.049 4.605 4.556 -0.001 0.000 0.306 132 H C 1.575 176.919 175.328 0.027 0.000 0.965 132 H CA 1.735 57.805 56.048 0.038 0.000 1.408 132 H CB -0.288 29.502 29.762 0.046 0.000 1.406 132 H HN 1.004 nan 8.280 nan 0.000 0.576 133 G N 3.139 111.919 108.800 -0.034 0.000 2.166 133 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.260 133 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.260 133 G C 0.479 175.398 174.900 0.032 0.000 0.986 133 G CA 0.479 45.603 45.100 0.040 0.000 0.683 133 G HN 0.919 nan 8.290 nan 0.000 0.527 134 A N -0.714 122.113 122.820 0.011 0.000 2.407 134 A HA 0.744 5.064 4.320 -0.001 0.000 0.248 134 A C 0.590 178.187 177.584 0.022 0.000 1.082 134 A CA 0.415 52.450 52.037 -0.003 0.000 0.785 134 A CB 1.011 19.982 19.000 -0.048 0.000 1.020 134 A HN 1.891 nan 8.150 nan 0.000 0.489 135 V N 0.743 120.668 119.914 0.018 0.000 2.577 135 V HA 0.712 4.832 4.120 -0.001 0.000 0.303 135 V C -0.710 175.385 176.094 0.002 0.000 1.042 135 V CA -0.709 61.626 62.300 0.059 0.000 0.872 135 V CB 0.977 32.842 31.823 0.071 0.000 0.998 135 V HN 0.683 nan 8.190 nan 0.000 0.423 136 L N 4.749 125.938 121.223 -0.056 0.000 2.307 136 L HA 0.885 5.224 4.340 -0.001 0.000 0.284 136 L C 0.911 177.673 176.870 -0.178 0.000 1.023 136 L CA -0.558 54.205 54.840 -0.128 0.000 0.810 136 L CB 1.584 43.543 42.059 -0.166 0.000 1.231 136 L HN 0.927 nan 8.230 nan 0.000 0.423 137 A N 2.227 124.939 122.820 -0.181 0.000 2.292 137 A HA 0.578 4.898 4.320 -0.001 0.000 0.265 137 A C 0.739 178.084 177.584 -0.399 0.000 1.133 137 A CA 0.259 52.148 52.037 -0.247 0.000 0.807 137 A CB -0.008 18.834 19.000 -0.264 0.000 1.102 137 A HN 0.805 nan 8.150 nan 0.000 0.502 138 G N -1.968 106.491 108.800 -0.568 0.000 2.614 138 G HA2 0.370 4.330 3.960 -0.001 0.000 0.239 138 G HA3 0.370 4.330 3.960 -0.001 0.000 0.239 138 G C 0.180 174.712 174.900 -0.613 0.000 1.240 138 G CA 0.514 45.081 45.100 -0.889 0.000 0.842 138 G HN 1.053 nan 8.290 nan 0.000 0.584 139 H N -2.207 116.520 119.070 -0.571 0.000 2.820 139 H HA -0.166 4.389 4.556 -0.001 0.000 0.295 139 H C 0.094 175.118 175.328 -0.507 0.000 1.187 139 H CA 0.745 56.467 56.048 -0.544 0.000 1.144 139 H CB -2.010 27.187 29.762 -0.943 0.000 1.354 139 H HN 0.250 nan 8.280 nan 0.000 0.395 140 V N 1.464 121.177 119.914 -0.335 0.000 2.481 140 V HA 0.273 4.393 4.120 -0.001 0.000 0.286 140 V C 0.913 176.850 176.094 -0.261 0.000 1.042 140 V CA -0.086 62.043 62.300 -0.286 0.000 0.928 140 V CB 2.046 33.741 31.823 -0.213 0.000 0.986 140 V HN 0.262 nan 8.190 nan 0.000 0.462 141 T N 6.305 120.665 114.554 -0.324 0.000 2.786 141 T HA 0.653 5.002 4.350 -0.001 0.000 0.283 141 T C -0.650 174.033 174.700 -0.028 0.000 0.992 141 T CA -0.375 61.601 62.100 -0.206 0.000 0.954 141 T CB 1.149 69.803 68.868 -0.357 0.000 0.934 141 T HN 0.205 nan 8.240 nan 0.000 0.440 142 L N 2.509 123.749 121.223 0.029 0.000 2.325 142 L HA 0.704 5.043 4.340 -0.001 0.000 0.278 142 L C 1.146 178.088 176.870 0.120 0.000 1.023 142 L CA -0.034 54.853 54.840 0.078 0.000 0.811 142 L CB 1.403 43.474 42.059 0.019 0.000 1.249 142 L HN 0.803 nan 8.230 nan 0.000 0.431 143 G N 1.439 110.334 108.800 0.159 0.000 3.311 143 G HA2 0.145 4.105 3.960 -0.001 0.000 0.169 143 G HA3 0.145 4.105 3.960 -0.001 0.000 0.169 143 G C -0.136 174.801 174.900 0.062 0.000 1.852 143 G CA -0.224 44.967 45.100 0.152 0.000 1.010 143 G HN 0.543 nan 8.290 nan 0.000 0.530 144 N N -0.774 117.956 118.700 0.050 0.000 2.319 144 N HA 0.403 5.142 4.740 -0.001 0.000 0.305 144 N C -0.689 174.780 175.510 -0.068 0.000 1.103 144 N CA -0.682 52.359 53.050 -0.015 0.000 0.815 144 N CB 1.758 40.313 38.487 0.115 0.000 1.288 144 N HN 0.320 nan 8.380 nan 0.000 0.493 145 F N -1.215 118.560 119.950 -0.290 0.000 3.084 145 F HA -0.279 4.247 4.527 -0.001 0.000 0.286 145 F C 0.615 176.289 175.800 -0.210 0.000 0.855 145 F CA 0.348 58.133 58.000 -0.359 0.000 1.091 145 F CB -1.688 36.791 39.000 -0.869 0.000 1.177 145 F HN 0.513 nan 8.300 nan 0.000 0.542 146 A N 0.231 123.048 122.820 -0.004 0.000 2.401 146 A HA 0.524 4.844 4.320 -0.001 0.000 0.259 146 A C -0.504 177.135 177.584 0.092 0.000 1.103 146 A CA -0.130 51.938 52.037 0.052 0.000 0.789 146 A CB 0.297 19.308 19.000 0.018 0.000 1.035 146 A HN 0.354 nan 8.150 nan 0.000 0.491 147 F N 4.368 124.309 119.950 -0.014 0.000 2.402 147 F HA 0.567 5.093 4.527 -0.001 0.000 0.355 147 F C -0.664 175.122 175.800 -0.023 0.000 1.123 147 F CA -1.189 56.795 58.000 -0.027 0.000 1.021 147 F CB 0.911 39.910 39.000 -0.003 0.000 1.160 147 F HN 0.365 nan 8.300 nan 0.000 0.451 148 I N 5.493 125.664 120.570 -0.665 0.000 2.355 148 I HA 0.214 4.383 4.170 -0.001 0.000 0.288 148 I C 0.404 176.044 176.117 -0.794 0.000 0.999 148 I CA -0.264 60.726 61.300 -0.516 0.000 1.163 148 I CB 1.010 38.842 38.000 -0.281 0.000 1.316 148 I HN 0.567 nan 8.210 nan 0.000 0.454 149 S N 4.301 119.653 115.700 -0.579 0.000 2.652 149 S HA 0.545 5.014 4.470 -0.001 0.000 0.267 149 S C 0.626 175.121 174.600 -0.175 0.000 1.201 149 S CA -0.220 57.743 58.200 -0.395 0.000 0.996 149 S CB 1.104 64.277 63.200 -0.045 0.000 1.054 149 S HN 0.804 nan 8.310 nan 0.000 0.561 150 G N 0.347 109.116 108.800 -0.052 0.000 2.380 150 G HA2 0.388 4.347 3.960 -0.001 0.000 0.242 150 G HA3 0.388 4.347 3.960 -0.001 0.000 0.242 150 G C 0.189 175.093 174.900 0.007 0.000 1.298 150 G CA -0.268 44.837 45.100 0.009 0.000 0.878 150 G HN 1.066 nan 8.290 nan 0.000 0.542 151 L N 0.043 121.280 121.223 0.023 0.000 4.001 151 L HA -0.186 4.153 4.340 -0.001 0.000 0.413 151 L C 0.557 177.427 176.870 -0.001 0.000 1.185 151 L CA -0.277 54.575 54.840 0.019 0.000 0.963 151 L CB -2.030 40.046 42.059 0.028 0.000 1.976 151 L HN 0.315 nan 8.230 nan 0.000 0.939 152 V N 0.415 120.318 119.914 -0.019 0.000 2.686 152 V HA 0.583 4.702 4.120 -0.001 0.000 0.295 152 V C 0.944 177.027 176.094 -0.018 0.000 1.055 152 V CA 0.458 62.742 62.300 -0.026 0.000 1.050 152 V CB 1.582 33.372 31.823 -0.055 0.000 0.984 152 V HN 0.365 nan 8.190 nan 0.000 0.482 153 A N 5.006 127.820 122.820 -0.010 0.000 2.318 153 A HA 0.774 5.093 4.320 -0.001 0.000 0.317 153 A C -0.869 176.715 177.584 -0.000 0.000 1.159 153 A CA -0.478 51.555 52.037 -0.007 0.000 0.799 153 A CB 1.328 20.327 19.000 -0.002 0.000 1.194 153 A HN 0.623 nan 8.150 nan 0.000 0.479 154 V N 4.006 123.913 119.914 -0.011 0.000 2.448 154 V HA 0.269 4.389 4.120 -0.001 0.000 0.295 154 V C 0.217 176.316 176.094 0.008 0.000 1.025 154 V CA -0.716 61.586 62.300 0.003 0.000 0.859 154 V CB 1.355 33.164 31.823 -0.023 0.000 0.988 154 V HN 0.968 nan 8.190 nan 0.000 0.431 155 H N 4.194 123.240 119.070 -0.039 0.000 2.707 155 H HA 0.210 4.766 4.556 -0.001 0.000 0.359 155 H C 0.250 175.534 175.328 -0.073 0.000 1.113 155 H CA -0.053 55.976 56.048 -0.033 0.000 1.422 155 H CB 0.906 30.673 29.762 0.008 0.000 1.443 155 H HN 0.698 nan 8.280 nan 0.000 0.591 156 Q N 2.624 122.326 119.800 -0.163 0.000 2.326 156 Q HA -0.123 4.216 4.340 -0.001 0.000 0.314 156 Q C 0.056 176.100 176.000 0.073 0.000 1.091 156 Q CA 0.982 56.650 55.803 -0.226 0.000 0.974 156 Q CB 0.331 28.836 28.738 -0.388 0.000 1.220 156 Q HN 0.708 nan 8.270 nan 0.000 0.398 157 F N -2.353 117.611 119.950 0.024 0.000 2.699 157 F HA -0.268 4.258 4.527 -0.001 0.000 0.343 157 F C 0.266 176.012 175.800 -0.090 0.000 0.633 157 F CA -0.072 57.902 58.000 -0.042 0.000 1.365 157 F CB -2.288 36.721 39.000 0.014 0.000 1.795 157 F HN 0.450 nan 8.300 nan 0.000 0.304 158 C N 1.220 120.529 119.300 0.014 0.000 2.539 158 C HA 0.557 5.017 4.460 -0.001 0.000 0.392 158 C C 0.615 175.503 174.990 -0.170 0.000 1.269 158 C CA -0.355 58.675 59.018 0.019 0.000 2.250 158 C CB -0.060 27.714 27.740 0.056 0.000 2.584 158 C HN 0.187 nan 8.230 nan 0.000 0.589 159 F N 1.235 121.210 119.950 0.042 0.000 2.450 159 F HA 0.566 5.092 4.527 -0.001 0.000 0.332 159 F C 0.172 176.113 175.800 0.236 0.000 1.093 159 F CA -0.551 57.506 58.000 0.095 0.000 1.003 159 F CB 1.174 40.139 39.000 -0.058 0.000 1.151 159 F HN 0.176 nan 8.300 nan 0.000 0.474 160 V N 2.693 122.832 119.914 0.376 0.000 2.378 160 V HA 0.585 4.704 4.120 -0.001 0.000 0.288 160 V C 0.439 176.698 176.094 0.276 0.000 1.016 160 V CA -0.888 61.569 62.300 0.260 0.000 0.840 160 V CB 1.138 33.028 31.823 0.111 0.000 0.994 160 V HN 0.924 nan 8.190 nan 0.000 0.431 161 G N 2.654 111.518 108.800 0.107 0.000 2.616 161 G HA2 0.310 4.269 3.960 -0.001 0.000 0.268 161 G HA3 0.310 4.269 3.960 -0.001 0.000 0.268 161 G C -0.389 174.532 174.900 0.035 0.000 1.213 161 G CA -0.474 44.607 45.100 -0.031 0.000 0.926 161 G HN 0.639 nan 8.290 nan 0.000 0.523 162 D N -0.730 119.747 120.400 0.128 0.000 2.443 162 D HA 0.076 4.715 4.640 -0.001 0.000 0.239 162 D C 0.156 176.537 176.300 0.137 0.000 1.136 162 D CA 0.742 54.820 54.000 0.130 0.000 0.879 162 D CB 0.121 41.106 40.800 0.308 0.000 1.195 162 D HN 0.425 nan 8.370 nan 0.000 0.443 163 Y N -1.419 118.982 120.300 0.168 0.000 4.079 163 Y HA -0.312 4.237 4.550 -0.001 0.000 0.223 163 Y C 0.853 176.823 175.900 0.117 0.000 1.155 163 Y CA 0.677 58.895 58.100 0.196 0.000 1.805 163 Y CB -2.127 36.496 38.460 0.272 0.000 1.571 163 Y HN 0.288 nan 8.280 nan 0.000 0.654 164 S N -0.245 115.543 115.700 0.147 0.000 2.672 164 S HA 0.769 5.239 4.470 -0.001 0.000 0.276 164 S C -0.156 174.527 174.600 0.138 0.000 1.207 164 S CA -0.911 57.345 58.200 0.095 0.000 1.002 164 S CB 2.559 65.762 63.200 0.005 0.000 0.998 164 S HN 0.351 nan 8.310 nan 0.000 0.542 165 M N 2.068 121.742 119.600 0.124 0.000 2.395 165 M HA 0.559 5.039 4.480 -0.001 0.000 0.307 165 M C -2.105 174.252 176.300 0.095 0.000 1.091 165 M CA -0.787 54.622 55.300 0.182 0.000 0.919 165 M CB 1.888 34.616 32.600 0.213 0.000 1.662 165 M HN 0.602 nan 8.290 nan 0.000 0.440 166 V N 4.027 123.982 119.914 0.068 0.000 2.378 166 V HA 0.602 4.721 4.120 -0.001 0.000 0.288 166 V C 0.287 176.393 176.094 0.020 0.000 1.016 166 V CA -0.862 61.444 62.300 0.010 0.000 0.840 166 V CB 0.983 32.786 31.823 -0.034 0.000 0.994 166 V HN 0.989 nan 8.190 nan 0.000 0.431 167 A N 3.732 126.576 122.820 0.040 0.000 2.406 167 A HA 0.637 4.956 4.320 -0.001 0.000 0.243 167 A C 1.050 178.646 177.584 0.020 0.000 1.082 167 A CA 0.359 52.429 52.037 0.055 0.000 0.786 167 A CB 0.162 19.189 19.000 0.044 0.000 1.029 167 A HN 1.230 nan 8.150 nan 0.000 0.495 168 G N -0.828 107.991 108.800 0.032 0.000 2.321 168 G HA2 0.371 4.331 3.960 -0.001 0.000 0.237 168 G HA3 0.371 4.331 3.960 -0.001 0.000 0.237 168 G C 0.464 175.368 174.900 0.007 0.000 1.282 168 G CA 0.388 45.497 45.100 0.016 0.000 0.886 168 G HN 1.512 nan 8.290 nan 0.000 0.528 169 L N -0.833 120.391 121.223 0.001 0.000 4.496 169 L HA -0.213 4.127 4.340 -0.001 0.000 0.419 169 L C 1.516 178.385 176.870 -0.001 0.000 1.139 169 L CA 0.264 55.105 54.840 0.002 0.000 0.975 169 L CB -1.698 40.365 42.059 0.006 0.000 2.099 169 L HN 0.894 nan 8.230 nan 0.000 0.818 170 A N 0.825 123.642 122.820 -0.006 0.000 2.388 170 A HA 0.432 4.751 4.320 -0.001 0.000 0.257 170 A C 0.491 178.073 177.584 -0.003 0.000 1.095 170 A CA -0.019 52.013 52.037 -0.007 0.000 0.791 170 A CB 0.713 19.705 19.000 -0.012 0.000 1.029 170 A HN 0.213 nan 8.150 nan 0.000 0.489 171 K N 2.874 123.275 120.400 0.002 0.000 2.334 171 K HA 0.485 4.804 4.320 -0.001 0.000 0.265 171 K C -1.470 175.141 176.600 0.018 0.000 1.039 171 K CA -0.314 55.981 56.287 0.013 0.000 0.920 171 K CB 0.756 33.266 32.500 0.017 0.000 1.160 171 K HN 0.430 nan 8.250 nan 0.000 0.451 172 V N 5.806 125.736 119.914 0.027 0.000 2.350 172 V HA 0.113 4.233 4.120 -0.001 0.000 0.276 172 V C 0.888 177.020 176.094 0.062 0.000 1.028 172 V CA -0.484 61.836 62.300 0.032 0.000 0.860 172 V CB 1.102 32.941 31.823 0.025 0.000 0.990 172 V HN 0.731 nan 8.190 nan 0.000 0.453 173 V N 1.371 121.301 119.914 0.028 0.000 3.604 173 V HA 0.412 4.531 4.120 -0.001 0.000 0.277 173 V C 0.419 176.470 176.094 -0.073 0.000 1.399 173 V CA 0.289 62.572 62.300 -0.029 0.000 1.034 173 V CB -0.191 31.598 31.823 -0.056 0.000 0.824 173 V HN 0.768 nan 8.190 nan 0.000 0.439 174 Q N 0.119 119.913 119.800 -0.011 0.000 2.668 174 Q HA 0.421 4.761 4.340 -0.001 0.000 0.298 174 Q C -1.412 174.621 176.000 0.054 0.000 1.071 174 Q CA -1.114 54.693 55.803 0.008 0.000 0.789 174 Q CB 1.494 30.233 28.738 0.001 0.000 1.497 174 Q HN 0.247 nan 8.270 nan 0.000 0.460 175 D N 0.771 121.218 120.400 0.078 0.000 2.423 175 D HA 0.101 4.740 4.640 -0.001 0.000 0.238 175 D C -0.699 175.702 176.300 0.169 0.000 1.142 175 D CA 0.224 54.328 54.000 0.172 0.000 0.884 175 D CB 0.712 41.613 40.800 0.170 0.000 1.199 175 D HN 0.052 nan 8.370 nan 0.000 0.438 176 V N 4.436 124.476 119.914 0.209 0.000 2.333 176 V HA 0.250 4.369 4.120 -0.001 0.000 0.274 176 V C -1.928 174.156 176.094 -0.016 0.000 1.028 176 V CA -1.451 60.900 62.300 0.085 0.000 0.851 176 V CB 1.179 33.033 31.823 0.053 0.000 1.000 176 V HN 0.455 nan 8.190 nan 0.000 0.456 177 P HA 0.304 nan 4.420 nan 0.000 0.274 177 P C -2.790 174.226 177.300 -0.473 0.000 1.237 177 P CA -2.098 60.715 63.100 -0.479 0.000 0.793 177 P CB 0.120 31.804 31.700 -0.026 0.000 0.977 178 P HA -0.043 nan 4.420 nan 0.000 0.267 178 P C -0.461 176.643 177.300 -0.327 0.000 1.200 178 P CA 0.695 63.379 63.100 -0.693 0.000 0.772 178 P CB -0.382 30.695 31.700 -1.038 0.000 0.855 179 Y N -1.422 118.945 120.300 0.113 0.000 4.798 179 Y HA -0.238 4.312 4.550 -0.001 0.000 0.237 179 Y C 0.504 176.409 175.900 0.009 0.000 1.017 179 Y CA 0.743 58.894 58.100 0.085 0.000 2.010 179 Y CB -2.773 35.739 38.460 0.087 0.000 1.582 179 Y HN 0.185 nan 8.280 nan 0.000 0.621 180 S N -0.983 114.728 115.700 0.017 0.000 2.689 180 S HA 0.808 5.277 4.470 -0.001 0.000 0.306 180 S C 0.257 174.838 174.600 -0.032 0.000 1.104 180 S CA -0.672 57.483 58.200 -0.074 0.000 0.973 180 S CB 2.445 65.524 63.200 -0.202 0.000 1.121 180 S HN 0.113 nan 8.310 nan 0.000 0.523 181 T N 1.620 116.140 114.554 -0.057 0.000 2.792 181 T HA 0.581 4.930 4.350 -0.001 0.000 0.280 181 T C -0.815 173.837 174.700 -0.081 0.000 0.990 181 T CA -0.410 61.670 62.100 -0.034 0.000 0.960 181 T CB 1.133 69.991 68.868 -0.017 0.000 0.939 181 T HN 0.312 nan 8.240 nan 0.000 0.439 182 V N 3.096 122.978 119.914 -0.053 0.000 2.628 182 V HA 0.731 4.851 4.120 -0.001 0.000 0.306 182 V C -0.628 175.440 176.094 -0.044 0.000 1.045 182 V CA -0.637 61.621 62.300 -0.069 0.000 0.905 182 V CB 2.067 33.860 31.823 -0.050 0.000 0.997 182 V HN 0.983 nan 8.190 nan 0.000 0.436 183 D N 1.848 122.215 120.400 -0.056 0.000 2.803 183 D HA 0.671 5.310 4.640 -0.001 0.000 0.218 183 D C -0.313 175.964 176.300 -0.037 0.000 1.245 183 D CA 0.919 54.898 54.000 -0.035 0.000 0.821 183 D CB 2.020 42.801 40.800 -0.031 0.000 1.626 183 D HN 1.066 nan 8.370 nan 0.000 0.487 184 G N 1.895 110.681 108.800 -0.022 0.000 2.384 184 G HA2 0.231 4.190 3.960 -0.001 0.000 0.668 184 G HA3 0.231 4.190 3.960 -0.001 0.000 0.668 184 G C -1.489 173.404 174.900 -0.012 0.000 1.280 184 G CA -0.608 44.481 45.100 -0.018 0.000 0.992 184 G HN 0.752 nan 8.290 nan 0.000 0.512 185 N N 1.130 119.825 118.700 -0.008 0.000 2.664 185 N HA 0.496 5.236 4.740 -0.001 0.000 0.268 185 N C -2.087 173.422 175.510 -0.002 0.000 1.222 185 N CA -0.855 52.194 53.050 -0.003 0.000 0.805 185 N CB 1.136 39.623 38.487 0.001 0.000 1.399 185 N HN 0.731 nan 8.380 nan 0.000 0.547 186 P HA 0.261 nan 4.420 nan 0.000 0.271 186 P C -0.202 177.089 177.300 -0.014 0.000 1.218 186 P CA -0.257 62.840 63.100 -0.005 0.000 0.780 186 P CB 0.722 32.420 31.700 -0.003 0.000 0.901 187 S N 1.122 116.813 115.700 -0.016 0.000 2.601 187 S HA 0.578 5.047 4.470 -0.001 0.000 0.271 187 S C 0.199 174.770 174.600 -0.048 0.000 1.305 187 S CA -0.383 57.799 58.200 -0.030 0.000 1.022 187 S CB 0.716 63.902 63.200 -0.023 0.000 0.940 187 S HN 0.785 nan 8.310 nan 0.000 0.525 188 T N -1.698 112.807 114.554 -0.081 0.000 2.883 188 T HA 0.538 4.887 4.350 -0.001 0.000 0.301 188 T C -0.577 173.996 174.700 -0.211 0.000 1.158 188 T CA -0.955 61.064 62.100 -0.135 0.000 1.007 188 T CB 0.750 69.527 68.868 -0.151 0.000 1.186 188 T HN 0.589 nan 8.240 nan 0.000 0.499 189 V N 2.893 122.607 119.914 -0.334 0.000 2.446 189 V HA 0.089 4.208 4.120 -0.001 0.000 0.276 189 V C 1.416 177.057 176.094 -0.756 0.000 1.030 189 V CA -0.095 61.909 62.300 -0.494 0.000 1.033 189 V CB 0.488 31.983 31.823 -0.546 0.000 0.993 189 V HN 0.879 nan 8.190 nan 0.000 0.477 190 V N 4.262 123.922 119.914 -0.423 0.000 2.649 190 V HA 0.382 4.501 4.120 -0.001 0.000 0.248 190 V C 1.226 177.203 176.094 -0.195 0.000 1.054 190 V CA 1.706 63.832 62.300 -0.289 0.000 1.073 190 V CB -0.256 31.485 31.823 -0.137 0.000 0.699 190 V HN 1.132 nan 8.190 nan 0.000 0.463 191 G N -1.237 107.474 108.800 -0.149 0.000 2.351 191 G HA2 0.227 4.187 3.960 -0.001 0.000 0.279 191 G HA3 0.227 4.187 3.960 -0.001 0.000 0.279 191 G C -1.475 173.413 174.900 -0.020 0.000 1.297 191 G CA -0.931 44.185 45.100 0.027 0.000 0.886 191 G HN 0.035 nan 8.290 nan 0.000 0.493 192 L N 0.854 122.093 121.223 0.028 0.000 2.397 192 L HA 0.296 4.636 4.340 -0.001 0.000 0.271 192 L C 0.513 177.401 176.870 0.029 0.000 1.148 192 L CA -0.663 54.193 54.840 0.027 0.000 0.825 192 L CB 0.891 42.992 42.059 0.071 0.000 1.117 192 L HN 0.535 nan 8.230 nan 0.000 0.456 193 N N 0.967 119.698 118.700 0.052 0.000 2.895 193 N HA 0.040 4.779 4.740 -0.001 0.000 0.277 193 N C 0.666 176.216 175.510 0.067 0.000 1.185 193 N CA 0.208 53.298 53.050 0.067 0.000 1.106 193 N CB 0.584 39.134 38.487 0.104 0.000 1.422 193 N HN 0.501 nan 8.380 nan 0.000 0.521 194 S N 0.744 116.468 115.700 0.039 0.000 2.383 194 S HA -0.074 4.395 4.470 -0.001 0.000 0.227 194 S C 1.834 176.451 174.600 0.028 0.000 1.026 194 S CA 0.609 58.825 58.200 0.025 0.000 0.981 194 S CB 0.041 63.250 63.200 0.015 0.000 0.818 194 S HN 0.408 nan 8.310 nan 0.000 0.472 195 V N 1.631 121.559 119.914 0.024 0.000 2.287 195 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 195 V C 2.600 178.721 176.094 0.045 0.000 1.053 195 V CA 2.027 64.335 62.300 0.014 0.000 1.027 195 V CB -1.407 30.405 31.823 -0.018 0.000 0.646 195 V HN 0.589 nan 8.190 nan 0.000 0.447 196 G N -1.243 107.608 108.800 0.084 0.000 2.432 196 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 196 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 196 G C 1.587 176.617 174.900 0.218 0.000 1.135 196 G CA 0.915 46.125 45.100 0.184 0.000 0.767 196 G HN 0.441 nan 8.290 nan 0.000 0.550 197 M N -0.470 119.199 119.600 0.116 0.000 2.287 197 M HA 0.120 4.600 4.480 -0.001 0.000 0.266 197 M C 2.530 178.897 176.300 0.112 0.000 1.079 197 M CA 0.838 56.174 55.300 0.060 0.000 1.146 197 M CB -0.006 32.542 32.600 -0.088 0.000 1.374 197 M HN 0.092 nan 8.290 nan 0.000 0.435 198 K N -0.069 120.368 120.400 0.063 0.000 2.062 198 K HA -0.105 4.214 4.320 -0.001 0.000 0.205 198 K C 2.076 178.695 176.600 0.031 0.000 1.051 198 K CA 1.067 57.377 56.287 0.039 0.000 0.941 198 K CB -0.055 32.455 32.500 0.017 0.000 0.719 198 K HN 0.142 nan 8.250 nan 0.000 0.440 199 R N 0.607 121.132 120.500 0.041 0.000 2.096 199 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 199 R C 2.103 178.418 176.300 0.025 0.000 1.127 199 R CA 1.467 57.587 56.100 0.032 0.000 0.968 199 R CB -0.175 30.151 30.300 0.043 0.000 0.861 199 R HN 0.187 nan 8.270 nan 0.000 0.440 200 A N -0.165 122.682 122.820 0.045 0.000 1.969 200 A HA 0.127 4.446 4.320 -0.001 0.000 0.218 200 A C 1.059 178.546 177.584 -0.162 0.000 1.169 200 A CA 0.935 52.932 52.037 -0.066 0.000 0.635 200 A CB -0.613 18.352 19.000 -0.057 0.000 0.810 200 A HN 0.496 nan 8.150 nan 0.000 0.445 201 G N -1.199 107.563 108.800 -0.063 0.000 2.587 201 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.245 201 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.245 201 G C -0.323 174.464 174.900 -0.188 0.000 0.959 201 G CA 0.008 45.058 45.100 -0.083 0.000 1.268 201 G HN 0.302 nan 8.290 nan 0.000 0.448 202 F N 0.805 120.659 119.950 -0.160 0.000 2.411 202 F HA 0.697 5.224 4.527 -0.001 0.000 0.324 202 F C 1.238 176.964 175.800 -0.124 0.000 1.086 202 F CA 0.186 58.082 58.000 -0.174 0.000 1.028 202 F CB 1.700 40.557 39.000 -0.238 0.000 1.284 202 F HN 0.408 nan 8.300 nan 0.000 0.501 203 S N 1.804 117.557 115.700 0.088 0.000 2.576 203 S HA 0.173 4.642 4.470 -0.001 0.000 0.276 203 S C -1.721 172.893 174.600 0.024 0.000 1.339 203 S CA -1.252 56.964 58.200 0.027 0.000 1.039 203 S CB 0.958 64.163 63.200 0.010 0.000 0.902 203 S HN 0.295 nan 8.310 nan 0.000 0.516 204 P HA -0.028 nan 4.420 nan 0.000 0.217 204 P C 0.989 178.278 177.300 -0.019 0.000 1.150 204 P CA 0.922 64.016 63.100 -0.011 0.000 0.832 204 P CB 0.107 31.799 31.700 -0.014 0.000 0.787 205 E N -0.525 119.664 120.200 -0.018 0.000 2.070 205 E HA -0.144 4.205 4.350 -0.001 0.000 0.197 205 E C 2.019 178.600 176.600 -0.031 0.000 1.004 205 E CA 1.184 57.570 56.400 -0.025 0.000 0.805 205 E CB -1.288 28.401 29.700 -0.019 0.000 0.744 205 E HN 0.007 nan 8.360 nan 0.000 0.451 206 V N 0.420 120.322 119.914 -0.020 0.000 2.379 206 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 206 V C 2.174 178.195 176.094 -0.123 0.000 1.044 206 V CA 1.807 64.081 62.300 -0.043 0.000 1.036 206 V CB -0.379 31.469 31.823 0.043 0.000 0.664 206 V HN 0.176 nan 8.190 nan 0.000 0.453 207 R N 0.467 120.906 120.500 -0.101 0.000 2.073 207 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 207 R C 2.192 178.441 176.300 -0.086 0.000 1.134 207 R CA 1.735 57.755 56.100 -0.134 0.000 0.952 207 R CB -0.428 29.829 30.300 -0.071 0.000 0.850 207 R HN 0.523 nan 8.270 nan 0.000 0.433 208 N N 0.479 119.151 118.700 -0.047 0.000 2.331 208 N HA -0.084 4.656 4.740 -0.001 0.000 0.180 208 N C 1.526 177.038 175.510 0.003 0.000 1.019 208 N CA 1.230 54.271 53.050 -0.016 0.000 0.881 208 N CB -0.111 38.364 38.487 -0.021 0.000 0.972 208 N HN 0.225 nan 8.380 nan 0.000 0.435 209 A N 0.904 123.706 122.820 -0.030 0.000 1.968 209 A HA 0.038 4.357 4.320 -0.001 0.000 0.217 209 A C 2.280 179.846 177.584 -0.031 0.000 1.169 209 A CA 0.557 52.586 52.037 -0.014 0.000 0.638 209 A CB -0.390 18.586 19.000 -0.041 0.000 0.812 209 A HN 0.142 nan 8.150 nan 0.000 0.446 210 I N -0.523 119.985 120.570 -0.104 0.000 2.163 210 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 210 I C 2.486 178.606 176.117 0.005 0.000 1.081 210 I CA 1.808 63.026 61.300 -0.137 0.000 1.353 210 I CB -0.196 37.617 38.000 -0.312 0.000 1.054 210 I HN 0.344 nan 8.210 nan 0.000 0.407 211 K N 0.424 120.852 120.400 0.048 0.000 2.032 211 K HA -0.315 4.004 4.320 -0.001 0.000 0.209 211 K C 2.284 178.952 176.600 0.113 0.000 1.048 211 K CA 2.018 58.377 56.287 0.119 0.000 0.927 211 K CB -0.257 32.289 32.500 0.078 0.000 0.712 211 K HN 0.342 nan 8.250 nan 0.000 0.441 212 H N -0.214 118.850 119.070 -0.009 0.000 2.353 212 H HA -0.009 4.546 4.556 -0.001 0.000 0.300 212 H C 1.664 176.953 175.328 -0.065 0.000 1.090 212 H CA 2.040 58.072 56.048 -0.027 0.000 1.327 212 H CB -0.322 29.412 29.762 -0.047 0.000 1.383 212 H HN 0.331 nan 8.280 nan 0.000 0.508 213 A N -0.033 122.669 122.820 -0.196 0.000 1.892 213 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 213 A C 2.055 179.381 177.584 -0.430 0.000 1.188 213 A CA 1.851 53.661 52.037 -0.378 0.000 0.631 213 A CB -1.186 17.564 19.000 -0.417 0.000 0.822 213 A HN 0.616 nan 8.150 nan 0.000 0.447 214 Y N -0.209 120.021 120.300 -0.117 0.000 2.457 214 Y HA -0.035 4.514 4.550 -0.001 0.000 0.292 214 Y C 2.276 178.162 175.900 -0.023 0.000 1.125 214 Y CA 1.130 59.195 58.100 -0.058 0.000 1.254 214 Y CB -0.180 38.380 38.460 0.167 0.000 1.012 214 Y HN 0.379 nan 8.280 nan 0.000 0.555 215 K N 0.111 120.571 120.400 0.100 0.000 2.026 215 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 215 K C 1.887 178.448 176.600 -0.064 0.000 1.048 215 K CA 1.654 57.995 56.287 0.091 0.000 0.929 215 K CB -0.311 32.194 32.500 0.009 0.000 0.713 215 K HN 0.145 nan 8.250 nan 0.000 0.439 216 V N 1.600 121.358 119.914 -0.259 0.000 2.307 216 V HA -0.244 3.876 4.120 -0.001 0.000 0.245 216 V C 2.338 178.265 176.094 -0.279 0.000 1.045 216 V CA 1.751 63.879 62.300 -0.287 0.000 1.024 216 V CB -0.314 31.270 31.823 -0.400 0.000 0.651 216 V HN 0.298 nan 8.190 nan 0.000 0.449 217 I N -1.390 118.946 120.570 -0.390 0.000 2.179 217 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 217 I C 2.073 177.893 176.117 -0.495 0.000 1.088 217 I CA 1.951 62.907 61.300 -0.573 0.000 1.357 217 I CB -0.217 37.205 38.000 -0.962 0.000 1.051 217 I HN 0.301 nan 8.210 nan 0.000 0.409 218 Y N -2.085 118.051 120.300 -0.273 0.000 2.444 218 Y HA 0.191 4.740 4.550 -0.001 0.000 0.252 218 Y C 1.412 176.887 175.900 -0.707 0.000 1.091 218 Y CA -0.005 57.765 58.100 -0.550 0.000 1.276 218 Y CB 0.207 38.124 38.460 -0.905 0.000 1.170 218 Y HN 0.151 nan 8.280 nan 0.000 0.517 219 H N -2.094 116.966 119.070 -0.017 0.000 2.649 219 H HA 0.412 4.967 4.556 -0.001 0.000 0.258 219 H C 0.644 175.950 175.328 -0.037 0.000 1.165 219 H CA 0.034 56.060 56.048 -0.036 0.000 1.006 219 H CB 0.796 30.539 29.762 -0.032 0.000 1.743 219 H HN 0.038 nan 8.280 nan 0.000 0.609 220 S N -0.594 115.116 115.700 0.016 0.000 2.603 220 S HA 0.219 4.688 4.470 -0.001 0.000 0.232 220 S C 1.570 176.164 174.600 -0.010 0.000 1.016 220 S CA 0.373 58.570 58.200 -0.005 0.000 0.976 220 S CB 0.940 64.111 63.200 -0.049 0.000 0.921 220 S HN 0.679 nan 8.310 nan 0.000 0.516 221 G N 2.863 111.659 108.800 -0.006 0.000 2.225 221 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.267 221 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.267 221 G C 0.062 174.954 174.900 -0.013 0.000 1.024 221 G CA 0.836 45.934 45.100 -0.003 0.000 0.784 221 G HN 0.684 nan 8.290 nan 0.000 0.507 222 I N -2.361 118.191 120.570 -0.031 0.000 2.846 222 I HA 0.823 4.992 4.170 -0.001 0.000 0.307 222 I C 0.668 176.761 176.117 -0.040 0.000 1.053 222 I CA -0.682 60.596 61.300 -0.036 0.000 1.050 222 I CB 1.976 39.947 38.000 -0.049 0.000 1.239 222 I HN 0.306 nan 8.210 nan 0.000 0.439 223 S N 2.232 117.914 115.700 -0.030 0.000 2.573 223 S HA 0.060 4.530 4.470 -0.001 0.000 0.277 223 S C 0.977 175.545 174.600 -0.053 0.000 1.346 223 S CA 0.173 58.358 58.200 -0.024 0.000 1.034 223 S CB 0.868 64.060 63.200 -0.012 0.000 0.879 223 S HN 0.777 nan 8.310 nan 0.000 0.528 224 T N 1.979 116.509 114.554 -0.041 0.000 2.699 224 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 224 T C 1.874 176.527 174.700 -0.078 0.000 1.036 224 T CA 1.749 63.803 62.100 -0.078 0.000 1.147 224 T CB -0.417 68.461 68.868 0.016 0.000 0.862 224 T HN 0.726 nan 8.240 nan 0.000 0.446 225 R N 1.040 121.519 120.500 -0.035 0.000 2.094 225 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 225 R C 2.358 178.628 176.300 -0.051 0.000 1.137 225 R CA 1.687 57.768 56.100 -0.031 0.000 0.943 225 R CB -0.090 30.201 30.300 -0.014 0.000 0.850 225 R HN 0.331 nan 8.270 nan 0.000 0.433 226 K N -0.363 120.006 120.400 -0.053 0.000 2.057 226 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 226 K C 2.131 178.680 176.600 -0.085 0.000 1.050 226 K CA 1.208 57.461 56.287 -0.057 0.000 0.935 226 K CB -0.144 32.329 32.500 -0.046 0.000 0.715 226 K HN 0.235 nan 8.250 nan 0.000 0.439 227 A N 1.628 124.376 122.820 -0.120 0.000 1.883 227 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 227 A C 2.134 179.601 177.584 -0.194 0.000 1.186 227 A CA 1.446 53.377 52.037 -0.177 0.000 0.624 227 A CB -0.776 18.074 19.000 -0.250 0.000 0.822 227 A HN 0.157 nan 8.150 nan 0.000 0.444 228 L N -0.669 120.442 121.223 -0.186 0.000 1.976 228 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 228 L C 2.314 179.123 176.870 -0.103 0.000 1.071 228 L CA 1.636 56.377 54.840 -0.164 0.000 0.746 228 L CB -0.968 41.016 42.059 -0.124 0.000 0.890 228 L HN 0.287 nan 8.230 nan 0.000 0.432 229 D N 0.276 120.632 120.400 -0.074 0.000 2.133 229 D HA -0.229 4.411 4.640 -0.001 0.000 0.192 229 D C 2.098 178.368 176.300 -0.050 0.000 1.001 229 D CA 1.389 55.359 54.000 -0.050 0.000 0.844 229 D CB -0.200 40.577 40.800 -0.039 0.000 0.944 229 D HN 0.393 nan 8.370 nan 0.000 0.447 230 E N -0.314 119.849 120.200 -0.062 0.000 2.204 230 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 230 E C 2.163 178.737 176.600 -0.043 0.000 0.990 230 E CA 0.403 56.772 56.400 -0.051 0.000 0.821 230 E CB 0.010 29.672 29.700 -0.062 0.000 0.750 230 E HN 0.329 nan 8.360 nan 0.000 0.477 231 L N 0.530 121.709 121.223 -0.072 0.000 2.307 231 L HA -0.041 4.299 4.340 -0.001 0.000 0.211 231 L C 2.235 179.083 176.870 -0.037 0.000 1.099 231 L CA 0.267 55.071 54.840 -0.061 0.000 0.816 231 L CB -0.099 41.882 42.059 -0.130 0.000 0.952 231 L HN 0.020 nan 8.230 nan 0.000 0.455 232 E N 0.919 121.097 120.200 -0.038 0.000 2.147 232 E HA -0.168 4.182 4.350 -0.001 0.000 0.199 232 E C 0.654 177.248 176.600 -0.010 0.000 1.005 232 E CA 1.229 57.617 56.400 -0.021 0.000 0.810 232 E CB 0.050 29.739 29.700 -0.018 0.000 0.736 232 E HN 0.393 nan 8.360 nan 0.000 0.460 233 A N 0.212 123.027 122.820 -0.009 0.000 2.446 233 A HA 0.396 4.715 4.320 -0.001 0.000 0.282 233 A C -0.224 177.356 177.584 -0.005 0.000 1.102 233 A CA -0.561 51.473 52.037 -0.006 0.000 0.737 233 A CB 1.536 20.533 19.000 -0.005 0.000 1.212 233 A HN -0.041 nan 8.150 nan 0.000 0.434 234 S N 1.394 117.090 115.700 -0.006 0.000 2.711 234 S HA 0.568 5.038 4.470 -0.001 0.000 0.247 234 S C 0.852 175.432 174.600 -0.033 0.000 1.079 234 S CA 0.271 58.464 58.200 -0.012 0.000 1.050 234 S CB 0.030 63.234 63.200 0.007 0.000 0.885 234 S HN 2.265 nan 8.310 nan 0.000 0.498 235 G N 2.716 111.502 108.800 -0.024 0.000 2.545 235 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.211 235 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.211 235 G C -0.717 174.172 174.900 -0.018 0.000 1.167 235 G CA -0.759 44.325 45.100 -0.025 0.000 1.151 235 G HN 0.362 nan 8.290 nan 0.000 0.581 236 N N 1.016 119.704 118.700 -0.019 0.000 2.439 236 N HA 0.536 5.275 4.740 -0.001 0.000 0.243 236 N C -0.374 175.129 175.510 -0.011 0.000 1.088 236 N CA -0.276 52.767 53.050 -0.012 0.000 0.940 236 N CB 0.608 39.088 38.487 -0.012 0.000 1.180 236 N HN 0.619 nan 8.380 nan 0.000 0.505 237 L N 4.680 125.901 121.223 -0.003 0.000 2.326 237 L HA 0.465 4.804 4.340 -0.001 0.000 0.278 237 L C 0.265 177.143 176.870 0.012 0.000 1.092 237 L CA -0.584 54.257 54.840 0.002 0.000 0.810 237 L CB 0.572 42.635 42.059 0.006 0.000 1.153 237 L HN 0.516 nan 8.230 nan 0.000 0.439 238 I N 0.558 121.135 120.570 0.012 0.000 2.764 238 I HA 0.258 4.427 4.170 -0.001 0.000 0.294 238 I C 0.843 176.993 176.117 0.054 0.000 1.045 238 I CA -0.436 60.879 61.300 0.025 0.000 1.340 238 I CB 0.711 38.718 38.000 0.011 0.000 1.436 238 I HN 0.593 nan 8.210 nan 0.000 0.567 239 E N 2.762 123.005 120.200 0.073 0.000 2.118 239 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 239 E C 1.853 178.560 176.600 0.178 0.000 0.992 239 E CA 1.653 58.119 56.400 0.110 0.000 0.804 239 E CB -0.178 29.582 29.700 0.100 0.000 0.741 239 E HN 0.741 nan 8.360 nan 0.000 0.458 240 Q N -0.058 119.846 119.800 0.173 0.000 2.224 240 Q HA -0.061 4.278 4.340 -0.001 0.000 0.203 240 Q C 2.217 178.374 176.000 0.262 0.000 0.970 240 Q CA 0.691 56.659 55.803 0.275 0.000 0.865 240 Q CB -0.010 28.754 28.738 0.043 0.000 0.922 240 Q HN 0.096 nan 8.270 nan 0.000 0.445 241 V N 0.366 120.347 119.914 0.112 0.000 2.446 241 V HA -0.160 3.960 4.120 -0.001 0.000 0.244 241 V C 1.792 177.924 176.094 0.065 0.000 1.039 241 V CA 1.348 63.671 62.300 0.038 0.000 1.045 241 V CB -0.341 31.471 31.823 -0.018 0.000 0.681 241 V HN 0.295 nan 8.190 nan 0.000 0.459 242 K N -0.250 120.210 120.400 0.101 0.000 2.113 242 K HA -0.258 4.062 4.320 -0.001 0.000 0.208 242 K C 2.145 178.857 176.600 0.188 0.000 1.047 242 K CA 2.244 58.599 56.287 0.114 0.000 0.928 242 K CB -0.461 32.105 32.500 0.109 0.000 0.716 242 K HN 0.648 nan 8.250 nan 0.000 0.446 243 Y N 1.733 122.104 120.300 0.118 0.000 2.114 243 Y HA -0.233 4.316 4.550 -0.001 0.000 0.284 243 Y C 2.105 178.126 175.900 0.202 0.000 1.143 243 Y CA 1.302 59.500 58.100 0.163 0.000 1.135 243 Y CB -0.137 38.439 38.460 0.194 0.000 0.980 243 Y HN -0.111 nan 8.280 nan 0.000 0.499 244 I N 0.527 121.070 120.570 -0.045 0.000 2.118 244 I HA -0.399 3.771 4.170 -0.001 0.000 0.241 244 I C 2.323 178.510 176.117 0.117 0.000 1.070 244 I CA 1.956 63.219 61.300 -0.062 0.000 1.327 244 I CB -0.522 37.399 38.000 -0.131 0.000 1.034 244 I HN 0.312 nan 8.210 nan 0.000 0.405 245 I N 0.450 121.036 120.570 0.026 0.000 2.127 245 I HA -0.357 3.812 4.170 -0.001 0.000 0.241 245 I C 2.671 178.857 176.117 0.114 0.000 1.075 245 I CA 1.620 62.936 61.300 0.026 0.000 1.334 245 I CB -0.459 37.533 38.000 -0.013 0.000 1.040 245 I HN 0.203 nan 8.210 nan 0.000 0.405 246 K N 0.570 121.039 120.400 0.115 0.000 2.057 246 K HA -0.240 4.080 4.320 -0.001 0.000 0.207 246 K C 2.262 178.914 176.600 0.087 0.000 1.049 246 K CA 1.706 58.055 56.287 0.103 0.000 0.931 246 K CB -0.231 32.352 32.500 0.139 0.000 0.714 246 K HN 0.160 nan 8.250 nan 0.000 0.440 247 F N 0.490 120.405 119.950 -0.060 0.000 2.095 247 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 247 F C 1.694 177.418 175.800 -0.126 0.000 1.104 247 F CA 1.572 59.474 58.000 -0.163 0.000 1.232 247 F CB -0.245 38.562 39.000 -0.322 0.000 0.987 247 F HN -0.028 nan 8.300 nan 0.000 0.475 248 F N 0.575 120.606 119.950 0.135 0.000 2.102 248 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 248 F C 2.574 178.346 175.800 -0.047 0.000 1.105 248 F CA 1.569 59.603 58.000 0.056 0.000 1.239 248 F CB -0.726 38.303 39.000 0.048 0.000 0.991 248 F HN -0.205 nan 8.300 nan 0.000 0.474 249 R N 0.073 120.657 120.500 0.139 0.000 2.091 249 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 249 R C 1.166 177.442 176.300 -0.039 0.000 1.136 249 R CA 1.699 57.823 56.100 0.040 0.000 0.959 249 R CB -0.575 29.743 30.300 0.030 0.000 0.856 249 R HN 0.269 nan 8.270 nan 0.000 0.437 250 D N 0.081 120.414 120.400 -0.112 0.000 2.339 250 D HA -0.000 4.639 4.640 -0.001 0.000 0.217 250 D C 0.404 176.535 176.300 -0.282 0.000 1.050 250 D CA 0.225 54.115 54.000 -0.183 0.000 0.856 250 D CB 0.111 40.783 40.800 -0.213 0.000 0.922 250 D HN -0.062 nan 8.370 nan 0.000 0.518 251 S N 0.824 116.333 115.700 -0.318 0.000 2.546 251 S HA -0.063 4.407 4.470 -0.001 0.000 0.290 251 S C 0.973 175.482 174.600 -0.152 0.000 1.290 251 S CA -0.120 57.879 58.200 -0.334 0.000 1.069 251 S CB 0.722 63.744 63.200 -0.297 0.000 0.846 251 S HN 0.006 nan 8.310 nan 0.000 0.495 252 D N 4.053 124.414 120.400 -0.065 0.000 2.201 252 D HA 0.051 4.690 4.640 -0.001 0.000 0.209 252 D C 1.744 178.040 176.300 -0.007 0.000 0.961 252 D CA 0.910 54.909 54.000 -0.002 0.000 0.861 252 D CB 0.074 40.929 40.800 0.092 0.000 0.997 252 D HN 0.590 nan 8.370 nan 0.000 0.486 253 R N 0.080 120.592 120.500 0.021 0.000 2.290 253 R HA 0.297 4.636 4.340 -0.001 0.000 0.197 253 R C 0.785 177.076 176.300 -0.016 0.000 0.913 253 R CA 0.367 56.468 56.100 0.002 0.000 1.040 253 R CB 0.942 31.258 30.300 0.026 0.000 0.992 253 R HN 0.098 nan 8.270 nan 0.000 0.500 254 G N 0.558 109.341 108.800 -0.028 0.000 2.699 254 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.686 254 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.686 254 G C -0.695 174.185 174.900 -0.034 0.000 1.301 254 G CA -0.902 44.183 45.100 -0.025 0.000 0.816 254 G HN 0.002 nan 8.290 nan 0.000 0.595 255 V N 1.004 120.898 119.914 -0.034 0.000 2.539 255 V HA 0.568 4.687 4.120 -0.001 0.000 0.292 255 V C 1.300 177.427 176.094 0.055 0.000 1.045 255 V CA 0.005 62.278 62.300 -0.046 0.000 0.945 255 V CB 1.552 33.204 31.823 -0.285 0.000 0.993 255 V HN 1.074 nan 8.190 nan 0.000 0.464 256 T N 4.550 119.135 114.554 0.051 0.000 2.923 256 T HA -0.036 4.313 4.350 -0.001 0.000 0.304 256 T C 0.493 175.235 174.700 0.069 0.000 1.044 256 T CA 0.394 62.518 62.100 0.041 0.000 1.141 256 T CB -0.448 68.424 68.868 0.007 0.000 1.023 256 T HN 0.769 nan 8.240 nan 0.000 0.533 257 N N 2.481 121.209 118.700 0.046 0.000 2.356 257 N HA -0.063 4.676 4.740 -0.001 0.000 0.252 257 N C 0.195 175.683 175.510 -0.038 0.000 1.241 257 N CA -0.108 52.973 53.050 0.052 0.000 0.861 257 N CB 0.325 38.829 38.487 0.029 0.000 1.075 257 N HN 0.560 nan 8.380 nan 0.000 0.461 258 H N 2.478 121.452 119.070 -0.161 0.000 2.707 258 H HA 0.125 4.680 4.556 -0.001 0.000 0.359 258 H C 0.515 175.736 175.328 -0.178 0.000 1.113 258 H CA 0.077 55.905 56.048 -0.367 0.000 1.422 258 H CB 0.726 30.065 29.762 -0.705 0.000 1.443 258 H HN 0.495 nan 8.280 nan 0.000 0.591 259 R N 0.000 120.321 120.500 -0.299 0.000 2.786 259 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 259 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 259 R CB 0.000 30.209 30.300 -0.152 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535