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 1h5y_1_B DATA FIRST_RESID 1 DATA SEQUENCE SHMALRIIPC LDIDGGAKVV VKGVNFQGIR EVGDPVEMAV RYEEEGADEI DATA SEQUENCE AILDITAAPE GRATFIDSVK RVAEAVSIPV LVGGGVRSLE DATTLFRAGA DATA SEQUENCE DKVSVNTAAV RNPQLVALLA REFGSQSTVV AIDAKWNGEY YEVYVKGGRE DATA SEQUENCE ATGLDAVKWA KEVEELGAGE ILLTSIDRDG TGLGYDVELI RRVADSVRIP DATA SEQUENCE VIASGGAGRV EHFYEAAAAG ADAVLAASLF HFRVLSIAQV KRYLKERGVE DATA SEQUENCE VRI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.433 174.600 -0.279 0.000 1.055 1 S CA 0.000 58.040 58.200 -0.267 0.000 1.107 1 S CB 0.000 62.952 63.200 -0.414 0.000 0.593 2 H N -0.626 118.445 119.070 0.001 0.000 2.992 2 H HA -0.106 4.450 4.556 -0.001 0.000 0.266 2 H C -0.171 175.146 175.328 -0.019 0.000 1.200 2 H CA 1.418 57.462 56.048 -0.008 0.000 1.135 2 H CB -2.456 27.300 29.762 -0.010 0.000 1.282 2 H HN 0.584 nan 8.280 nan 0.000 0.351 3 M N 0.200 119.822 119.600 0.036 0.000 2.314 3 M HA 0.614 5.094 4.480 -0.001 0.000 0.342 3 M C 0.629 176.931 176.300 0.005 0.000 1.171 3 M CA 0.010 55.308 55.300 -0.003 0.000 1.098 3 M CB 2.028 34.587 32.600 -0.070 0.000 1.559 3 M HN 0.308 nan 8.290 nan 0.000 0.459 4 A N 3.498 126.314 122.820 -0.007 0.000 2.486 4 A HA 0.912 5.231 4.320 -0.001 0.000 0.300 4 A C -1.480 176.096 177.584 -0.014 0.000 1.048 4 A CA -0.682 51.353 52.037 -0.002 0.000 0.696 4 A CB 1.608 20.610 19.000 0.004 0.000 1.278 4 A HN 0.845 nan 8.150 nan 0.000 0.405 5 L N 1.598 122.816 121.223 -0.008 0.000 2.455 5 L HA 0.537 4.876 4.340 -0.001 0.000 0.264 5 L C -0.161 176.701 176.870 -0.014 0.000 0.968 5 L CA -0.637 54.196 54.840 -0.012 0.000 0.827 5 L CB 2.497 44.556 42.059 -0.000 0.000 1.317 5 L HN 0.865 nan 8.230 nan 0.000 0.407 6 R N 2.755 123.244 120.500 -0.019 0.000 2.410 6 R HA 0.575 4.914 4.340 -0.001 0.000 0.288 6 R C -0.854 175.426 176.300 -0.033 0.000 1.051 6 R CA -0.717 55.369 56.100 -0.025 0.000 1.021 6 R CB 1.365 31.653 30.300 -0.019 0.000 1.032 6 R HN 0.310 nan 8.270 nan 0.000 0.481 7 I N 4.799 125.334 120.570 -0.058 0.000 2.355 7 I HA 0.352 4.521 4.170 -0.001 0.000 0.288 7 I C -0.102 175.957 176.117 -0.096 0.000 0.999 7 I CA -0.491 60.757 61.300 -0.085 0.000 1.163 7 I CB 1.072 38.983 38.000 -0.147 0.000 1.316 7 I HN 0.526 nan 8.210 nan 0.000 0.454 8 I N 8.119 128.667 120.570 -0.037 0.000 2.468 8 I HA 0.322 4.492 4.170 -0.001 0.000 0.284 8 I C -2.487 173.615 176.117 -0.024 0.000 1.038 8 I CA -1.815 59.456 61.300 -0.049 0.000 1.083 8 I CB 2.481 40.482 38.000 0.001 0.000 1.223 8 I HN 0.231 nan 8.210 nan 0.000 0.443 9 P HA 0.123 nan 4.420 nan 0.000 0.278 9 P C -0.846 176.447 177.300 -0.012 0.000 1.238 9 P CA -0.465 62.515 63.100 -0.201 0.000 0.794 9 P CB 1.146 32.319 31.700 -0.879 0.000 0.955 10 C N 4.480 123.829 119.300 0.081 0.000 2.345 10 C HA 0.557 5.016 4.460 -0.001 0.000 0.323 10 C C -0.445 174.710 174.990 0.274 0.000 1.276 10 C CA -0.633 58.465 59.018 0.132 0.000 1.543 10 C CB -1.179 26.617 27.740 0.094 0.000 2.211 10 C HN 0.407 nan 8.230 nan 0.000 0.493 11 L N 6.626 127.986 121.223 0.228 0.000 2.283 11 L HA 0.398 4.738 4.340 -0.001 0.000 0.281 11 L C -0.330 176.650 176.870 0.183 0.000 1.033 11 L CA -0.029 54.947 54.840 0.227 0.000 0.848 11 L CB 0.668 42.815 42.059 0.147 0.000 1.226 11 L HN 0.634 nan 8.230 nan 0.000 0.429 12 D N 4.877 125.385 120.400 0.180 0.000 2.295 12 D HA 0.287 4.926 4.640 -0.001 0.000 0.248 12 D C -0.074 176.297 176.300 0.118 0.000 1.154 12 D CA -0.178 53.901 54.000 0.131 0.000 0.857 12 D CB 2.407 43.268 40.800 0.100 0.000 1.117 12 D HN 0.191 nan 8.370 nan 0.000 0.468 13 I N 2.233 122.890 120.570 0.145 0.000 2.321 13 I HA 0.076 4.246 4.170 -0.001 0.000 0.291 13 I C 0.482 176.657 176.117 0.098 0.000 0.998 13 I CA -0.303 61.090 61.300 0.155 0.000 1.227 13 I CB 1.206 39.394 38.000 0.314 0.000 1.368 13 I HN 0.247 nan 8.210 nan 0.000 0.466 14 D N 6.186 126.629 120.400 0.071 0.000 2.540 14 D HA 0.338 4.977 4.640 -0.001 0.000 0.251 14 D C 1.035 177.363 176.300 0.048 0.000 1.159 14 D CA 0.152 54.178 54.000 0.044 0.000 0.974 14 D CB 0.810 41.630 40.800 0.034 0.000 0.996 14 D HN 0.844 nan 8.370 nan 0.000 0.512 15 G N 2.935 111.773 108.800 0.065 0.000 2.685 15 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.329 15 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.329 15 G C 1.122 176.055 174.900 0.056 0.000 1.271 15 G CA 0.511 45.651 45.100 0.067 0.000 1.003 15 G HN 0.589 nan 8.290 nan 0.000 0.549 16 G N 0.057 108.878 108.800 0.035 0.000 2.712 16 G HA2 0.409 4.369 3.960 -0.001 0.000 0.212 16 G HA3 0.409 4.369 3.960 -0.001 0.000 0.212 16 G C 1.904 176.814 174.900 0.018 0.000 1.142 16 G CA 1.851 46.965 45.100 0.024 0.000 0.789 16 G HN 1.667 nan 8.290 nan 0.000 0.535 17 A N -0.491 122.341 122.820 0.020 0.000 2.070 17 A HA 0.400 4.720 4.320 -0.001 0.000 0.220 17 A C 1.744 179.337 177.584 0.015 0.000 1.159 17 A CA 2.537 54.583 52.037 0.015 0.000 0.656 17 A CB -0.517 18.493 19.000 0.017 0.000 0.800 17 A HN 1.525 nan 8.150 nan 0.000 0.453 18 K N -3.016 117.397 120.400 0.022 0.000 4.614 18 K HA -0.052 4.267 4.320 -0.001 0.000 0.606 18 K C 0.117 176.729 176.600 0.021 0.000 1.844 18 K CA 0.776 57.072 56.287 0.016 0.000 1.063 18 K CB -2.165 nan 32.500 nan 0.000 1.763 18 K HN 1.082 nan 8.250 nan 0.000 0.391 19 V N 1.750 121.661 119.914 -0.005 0.000 2.583 19 V HA 0.591 4.711 4.120 -0.001 0.000 0.287 19 V C 0.886 176.977 176.094 -0.006 0.000 1.051 19 V CA 0.133 62.424 62.300 -0.015 0.000 1.010 19 V CB 0.532 32.295 31.823 -0.100 0.000 0.988 19 V HN 1.657 nan 8.190 nan 0.000 0.478 20 V N 2.808 122.742 119.914 0.034 0.000 3.040 20 V HA 0.691 4.810 4.120 -0.001 0.000 0.312 20 V C -0.480 175.671 176.094 0.095 0.000 1.115 20 V CA -0.898 61.438 62.300 0.059 0.000 0.998 20 V CB 2.115 33.975 31.823 0.061 0.000 1.042 20 V HN 0.416 nan 8.190 nan 0.000 0.433 21 V N 3.010 122.981 119.914 0.095 0.000 2.353 21 V HA 0.293 4.412 4.120 -0.001 0.000 0.264 21 V C 0.698 176.843 176.094 0.085 0.000 1.049 21 V CA -0.492 61.843 62.300 0.058 0.000 0.896 21 V CB 0.381 32.170 31.823 -0.057 0.000 1.025 21 V HN 0.945 nan 8.190 nan 0.000 0.475 22 K N 3.649 124.087 120.400 0.063 0.000 2.530 22 K HA 0.189 4.509 4.320 -0.001 0.000 0.280 22 K C 1.398 178.038 176.600 0.066 0.000 1.004 22 K CA 1.116 57.437 56.287 0.057 0.000 1.071 22 K CB 0.078 32.601 32.500 0.039 0.000 0.876 22 K HN 1.050 nan 8.250 nan 0.000 0.487 23 G N 1.179 110.017 108.800 0.064 0.000 2.212 23 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.266 23 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.266 23 G C 0.222 175.173 174.900 0.086 0.000 0.978 23 G CA 0.117 45.255 45.100 0.063 0.000 0.632 23 G HN 0.455 nan 8.290 nan 0.000 0.537 24 V N 1.363 121.351 119.914 0.123 0.000 2.529 24 V HA 0.175 4.295 4.120 -0.001 0.000 0.292 24 V C 1.598 177.773 176.094 0.136 0.000 1.028 24 V CA 0.836 63.232 62.300 0.160 0.000 1.074 24 V CB 1.358 33.328 31.823 0.246 0.000 0.958 24 V HN 0.399 nan 8.190 nan 0.000 0.481 25 N N 3.731 122.510 118.700 0.132 0.000 2.250 25 N HA -0.043 4.697 4.740 -0.001 0.000 0.181 25 N C 0.464 176.062 175.510 0.147 0.000 1.017 25 N CA 0.441 53.561 53.050 0.116 0.000 0.866 25 N CB -0.022 38.526 38.487 0.102 0.000 0.985 25 N HN 0.575 nan 8.380 nan 0.000 0.429 26 F N 2.405 122.376 119.950 0.035 0.000 2.494 26 F HA 0.083 4.609 4.527 -0.001 0.000 0.369 26 F C 1.689 177.514 175.800 0.041 0.000 1.098 26 F CA -0.121 57.897 58.000 0.028 0.000 1.154 26 F CB 0.459 39.469 39.000 0.016 0.000 1.103 26 F HN 0.130 nan 8.300 nan 0.000 0.549 27 Q N 4.288 123.911 119.800 -0.296 0.000 2.096 27 Q HA -0.202 4.138 4.340 -0.001 0.000 0.208 27 Q C 2.124 178.046 176.000 -0.130 0.000 0.993 27 Q CA 2.147 57.834 55.803 -0.193 0.000 0.862 27 Q CB -0.457 28.142 28.738 -0.232 0.000 0.915 27 Q HN 0.984 nan 8.270 nan 0.000 0.416 28 G N 0.269 108.901 108.800 -0.280 0.000 2.470 28 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.220 28 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.220 28 G C 1.273 176.280 174.900 0.179 0.000 1.121 28 G CA 0.850 45.939 45.100 -0.019 0.000 0.766 28 G HN 0.426 nan 8.290 nan 0.000 0.553 29 I N -1.106 119.644 120.570 0.299 0.000 3.526 29 I HA 0.144 4.314 4.170 -0.001 0.000 0.294 29 I C 2.575 178.878 176.117 0.309 0.000 1.229 29 I CA -0.068 61.415 61.300 0.305 0.000 1.408 29 I CB 0.032 38.206 38.000 0.290 0.000 1.127 29 I HN 0.070 nan 8.210 nan 0.000 0.439 30 R N 2.016 122.657 120.500 0.235 0.000 2.075 30 R HA -0.083 4.256 4.340 -0.001 0.000 0.232 30 R C 0.422 176.807 176.300 0.141 0.000 1.126 30 R CA 1.128 57.346 56.100 0.195 0.000 0.963 30 R CB 0.054 30.431 30.300 0.129 0.000 0.858 30 R HN 0.287 nan 8.270 nan 0.000 0.435 31 E N 1.292 121.551 120.200 0.098 0.000 2.003 31 E HA 0.016 4.366 4.350 -0.001 0.000 0.279 31 E C 0.746 177.384 176.600 0.062 0.000 1.132 31 E CA -0.268 56.167 56.400 0.057 0.000 0.888 31 E CB 1.548 31.265 29.700 0.028 0.000 1.056 31 E HN 0.281 nan 8.360 nan 0.000 0.399 32 V N 0.729 120.666 119.914 0.039 0.000 3.471 32 V HA 0.422 4.541 4.120 -0.001 0.000 0.258 32 V C 0.813 176.891 176.094 -0.026 0.000 1.192 32 V CA 0.584 62.902 62.300 0.030 0.000 1.116 32 V CB 0.043 31.872 31.823 0.009 0.000 0.792 32 V HN 0.621 nan 8.190 nan 0.000 0.459 33 G N 0.138 108.910 108.800 -0.047 0.000 2.343 33 G HA2 0.268 4.227 3.960 -0.001 0.000 0.289 33 G HA3 0.268 4.227 3.960 -0.001 0.000 0.289 33 G C -2.109 172.755 174.900 -0.060 0.000 1.295 33 G CA -0.174 44.891 45.100 -0.059 0.000 0.869 33 G HN 0.391 nan 8.290 nan 0.000 0.522 34 D N -0.086 120.277 120.400 -0.062 0.000 2.210 34 D HA 0.623 5.263 4.640 -0.001 0.000 0.249 34 D C -1.038 175.226 176.300 -0.061 0.000 1.078 34 D CA -1.721 52.248 54.000 -0.051 0.000 0.875 34 D CB 2.231 43.005 40.800 -0.044 0.000 1.175 34 D HN 0.009 nan 8.370 nan 0.000 0.440 35 P HA -0.196 nan 4.420 nan 0.000 0.215 35 P C 1.438 178.711 177.300 -0.046 0.000 1.157 35 P CA 0.640 63.716 63.100 -0.039 0.000 0.874 35 P CB 0.163 31.841 31.700 -0.037 0.000 0.790 36 V N 0.220 120.104 119.914 -0.050 0.000 2.233 36 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 36 V C 2.318 178.378 176.094 -0.056 0.000 1.050 36 V CA 1.990 64.261 62.300 -0.049 0.000 1.010 36 V CB -1.245 30.551 31.823 -0.045 0.000 0.637 36 V HN 0.179 nan 8.190 nan 0.000 0.444 37 E N -0.679 119.482 120.200 -0.066 0.000 2.160 37 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 37 E C 2.198 178.719 176.600 -0.132 0.000 0.991 37 E CA 1.444 57.794 56.400 -0.083 0.000 0.810 37 E CB -0.179 29.475 29.700 -0.078 0.000 0.742 37 E HN 0.552 nan 8.360 nan 0.000 0.466 38 M N -0.010 119.499 119.600 -0.152 0.000 2.193 38 M HA -0.051 4.429 4.480 -0.001 0.000 0.265 38 M C 2.508 178.682 176.300 -0.209 0.000 1.071 38 M CA 1.054 56.188 55.300 -0.277 0.000 1.140 38 M CB -0.099 32.355 32.600 -0.243 0.000 1.369 38 M HN 0.112 nan 8.290 nan 0.000 0.423 39 A N -0.061 122.734 122.820 -0.040 0.000 1.902 39 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 39 A C 2.218 179.811 177.584 0.015 0.000 1.181 39 A CA 1.594 53.661 52.037 0.050 0.000 0.623 39 A CB -0.986 18.032 19.000 0.030 0.000 0.818 39 A HN 0.291 nan 8.150 nan 0.000 0.443 40 V N 0.012 119.904 119.914 -0.036 0.000 2.295 40 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 40 V C 2.682 178.745 176.094 -0.052 0.000 1.049 40 V CA 2.291 64.569 62.300 -0.037 0.000 1.024 40 V CB -0.743 31.054 31.823 -0.044 0.000 0.648 40 V HN 0.696 nan 8.190 nan 0.000 0.447 41 R N -1.267 119.165 120.500 -0.114 0.000 2.096 41 R HA -0.188 4.151 4.340 -0.001 0.000 0.235 41 R C 2.345 178.589 176.300 -0.093 0.000 1.127 41 R CA 1.835 57.852 56.100 -0.139 0.000 0.968 41 R CB -0.332 29.825 30.300 -0.238 0.000 0.861 41 R HN 0.490 nan 8.270 nan 0.000 0.440 42 Y N 1.058 121.324 120.300 -0.056 0.000 2.242 42 Y HA -0.162 4.388 4.550 -0.001 0.000 0.291 42 Y C 2.356 178.199 175.900 -0.095 0.000 1.137 42 Y CA 1.507 59.549 58.100 -0.097 0.000 1.181 42 Y CB -0.589 37.806 38.460 -0.108 0.000 0.989 42 Y HN 0.286 nan 8.280 nan 0.000 0.527 43 E N 0.459 120.708 120.200 0.080 0.000 2.051 43 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 43 E C 1.855 178.461 176.600 0.009 0.000 0.991 43 E CA 1.480 57.895 56.400 0.026 0.000 0.799 43 E CB -0.098 29.610 29.700 0.014 0.000 0.748 43 E HN 0.538 nan 8.360 nan 0.000 0.449 44 E N 0.200 120.401 120.200 0.002 0.000 2.130 44 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 44 E C 1.764 178.364 176.600 0.001 0.000 0.998 44 E CA 1.421 57.819 56.400 -0.004 0.000 0.806 44 E CB 0.021 29.713 29.700 -0.013 0.000 0.738 44 E HN 0.361 nan 8.360 nan 0.000 0.459 45 E N -1.488 118.719 120.200 0.012 0.000 2.481 45 E HA 0.036 4.385 4.350 -0.001 0.000 0.195 45 E C 0.909 177.501 176.600 -0.013 0.000 1.047 45 E CA 0.350 56.758 56.400 0.013 0.000 0.867 45 E CB 0.693 30.421 29.700 0.046 0.000 0.858 45 E HN 0.368 nan 8.360 nan 0.000 0.513 46 G N 0.659 109.445 108.800 -0.024 0.000 2.227 46 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.168 46 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.168 46 G C 0.354 175.207 174.900 -0.078 0.000 1.006 46 G CA -0.300 44.773 45.100 -0.045 0.000 0.684 46 G HN 0.385 nan 8.290 nan 0.000 0.489 47 A N 0.563 123.327 122.820 -0.094 0.000 2.565 47 A HA 0.455 4.774 4.320 -0.001 0.000 0.237 47 A C 1.198 178.737 177.584 -0.075 0.000 1.053 47 A CA 1.176 53.135 52.037 -0.130 0.000 0.755 47 A CB 0.269 19.202 19.000 -0.111 0.000 0.980 47 A HN 0.203 nan 8.150 nan 0.000 0.506 48 D N 0.941 121.295 120.400 -0.076 0.000 2.271 48 D HA 0.069 4.709 4.640 -0.001 0.000 0.206 48 D C 0.469 176.751 176.300 -0.031 0.000 0.967 48 D CA 1.163 55.137 54.000 -0.044 0.000 0.867 48 D CB 0.404 41.179 40.800 -0.040 0.000 0.960 48 D HN 0.805 nan 8.370 nan 0.000 0.509 49 E N -0.280 119.898 120.200 -0.037 0.000 2.458 49 E HA 0.441 4.791 4.350 -0.001 0.000 0.278 49 E C -0.786 175.802 176.600 -0.021 0.000 1.004 49 E CA -0.772 55.617 56.400 -0.018 0.000 0.823 49 E CB 2.487 32.182 29.700 -0.008 0.000 1.396 49 E HN -0.202 nan 8.360 nan 0.000 0.463 50 I N 1.071 121.640 120.570 -0.001 0.000 2.466 50 I HA 0.495 4.664 4.170 -0.001 0.000 0.289 50 I C -0.519 175.613 176.117 0.025 0.000 1.026 50 I CA -0.646 60.663 61.300 0.014 0.000 1.078 50 I CB 1.295 39.315 38.000 0.033 0.000 1.249 50 I HN 0.572 nan 8.210 nan 0.000 0.429 51 A N 7.634 130.478 122.820 0.040 0.000 2.305 51 A HA 0.891 5.210 4.320 -0.001 0.000 0.322 51 A C -0.538 177.097 177.584 0.085 0.000 1.187 51 A CA -0.453 51.617 52.037 0.055 0.000 0.825 51 A CB 0.920 19.955 19.000 0.058 0.000 1.164 51 A HN 0.642 nan 8.150 nan 0.000 0.498 52 I N 2.630 123.259 120.570 0.098 0.000 2.478 52 I HA 0.355 4.525 4.170 -0.001 0.000 0.287 52 I C -1.045 175.230 176.117 0.264 0.000 1.042 52 I CA -0.129 61.264 61.300 0.154 0.000 1.067 52 I CB 1.664 39.703 38.000 0.064 0.000 1.233 52 I HN 0.458 nan 8.210 nan 0.000 0.431 53 L N 4.920 126.297 121.223 0.258 0.000 2.362 53 L HA 0.444 4.784 4.340 -0.001 0.000 0.275 53 L C -0.664 176.231 176.870 0.041 0.000 0.998 53 L CA -0.710 54.221 54.840 0.152 0.000 0.820 53 L CB 2.107 44.209 42.059 0.072 0.000 1.270 53 L HN 0.495 nan 8.230 nan 0.000 0.415 54 D N 3.526 123.679 120.400 -0.411 0.000 2.339 54 D HA 0.202 4.841 4.640 -0.001 0.000 0.241 54 D C 0.695 176.815 176.300 -0.300 0.000 1.183 54 D CA -0.203 53.363 54.000 -0.724 0.000 0.859 54 D CB 1.057 40.948 40.800 -1.515 0.000 1.067 54 D HN 0.510 nan 8.370 nan 0.000 0.484 55 I N 0.914 121.398 120.570 -0.144 0.000 3.956 55 I HA 0.091 4.260 4.170 -0.001 0.000 0.333 55 I C 1.642 177.718 176.117 -0.067 0.000 1.302 55 I CA -0.077 61.177 61.300 -0.076 0.000 1.122 55 I CB -0.098 37.891 38.000 -0.019 0.000 1.013 55 I HN 0.253 nan 8.210 nan 0.000 0.405 56 T N -0.241 114.260 114.554 -0.089 0.000 2.708 56 T HA -0.029 4.321 4.350 -0.001 0.000 0.266 56 T C 1.606 176.273 174.700 -0.055 0.000 1.037 56 T CA 1.222 63.288 62.100 -0.057 0.000 1.146 56 T CB -0.509 68.326 68.868 -0.055 0.000 0.865 56 T HN 1.071 nan 8.240 nan 0.000 0.435 57 A N 0.685 123.456 122.820 -0.082 0.000 2.887 57 A HA 0.137 4.457 4.320 -0.001 0.000 0.257 57 A C 0.702 178.259 177.584 -0.045 0.000 1.372 57 A CA 0.803 52.803 52.037 -0.061 0.000 0.879 57 A CB -2.230 16.747 19.000 -0.038 0.000 1.082 57 A HN 1.891 nan 8.150 nan 0.000 0.703 58 A N -0.807 121.985 122.820 -0.047 0.000 2.360 58 A HA 0.723 5.042 4.320 -0.001 0.000 0.309 58 A C -0.967 176.604 177.584 -0.023 0.000 1.311 58 A CA -1.071 50.950 52.037 -0.027 0.000 0.805 58 A CB 0.574 19.564 19.000 -0.016 0.000 1.144 58 A HN 0.100 nan 8.150 nan 0.000 0.486 59 P HA -0.129 nan 4.420 nan 0.000 0.220 59 P C 1.534 178.838 177.300 0.005 0.000 1.144 59 P CA 2.006 65.102 63.100 -0.007 0.000 0.800 59 P CB 0.300 31.998 31.700 -0.003 0.000 0.772 60 E N -0.305 119.898 120.200 0.005 0.000 2.409 60 E HA -0.006 4.344 4.350 -0.001 0.000 0.198 60 E C 2.086 178.698 176.600 0.019 0.000 1.024 60 E CA 1.268 57.675 56.400 0.012 0.000 0.861 60 E CB -1.573 nan 29.700 nan 0.000 0.788 60 E HN 0.393 nan 8.360 nan 0.000 0.521 61 G N -0.554 108.257 108.800 0.019 0.000 2.796 61 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.210 61 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.210 61 G C 1.684 176.625 174.900 0.069 0.000 1.146 61 G CA 0.320 45.442 45.100 0.037 0.000 0.779 61 G HN 0.237 nan 8.290 nan 0.000 0.535 62 R N 1.123 121.654 120.500 0.053 0.000 2.140 62 R HA -0.209 4.131 4.340 -0.001 0.000 0.250 62 R C 2.799 179.173 176.300 0.123 0.000 1.150 62 R CA 1.592 57.745 56.100 0.089 0.000 0.966 62 R CB -0.859 29.474 30.300 0.054 0.000 0.869 62 R HN 0.362 nan 8.270 nan 0.000 0.445 63 A N -0.348 122.519 122.820 0.079 0.000 1.865 63 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 63 A C 2.355 179.977 177.584 0.064 0.000 1.191 63 A CA 2.326 54.400 52.037 0.061 0.000 0.623 63 A CB -0.945 18.079 19.000 0.040 0.000 0.826 63 A HN 0.414 nan 8.150 nan 0.000 0.444 64 T N -2.045 112.555 114.554 0.076 0.000 2.904 64 T HA -0.082 4.267 4.350 -0.001 0.000 0.267 64 T C 1.567 176.320 174.700 0.088 0.000 1.059 64 T CA 1.456 63.595 62.100 0.065 0.000 1.137 64 T CB -0.415 68.490 68.868 0.061 0.000 0.879 64 T HN 0.375 nan 8.240 nan 0.000 0.467 65 F N 1.860 121.805 119.950 -0.008 0.000 2.051 65 F HA 0.030 4.557 4.527 -0.001 0.000 0.296 65 F C 1.959 177.750 175.800 -0.015 0.000 1.122 65 F CA 1.298 59.292 58.000 -0.011 0.000 1.201 65 F CB -0.627 38.366 39.000 -0.012 0.000 0.978 65 F HN 0.145 nan 8.300 nan 0.000 0.472 66 I N 0.337 120.915 120.570 0.013 0.000 2.236 66 I HA -0.350 3.819 4.170 -0.001 0.000 0.249 66 I C 2.078 178.105 176.117 -0.150 0.000 1.102 66 I CA 2.049 63.291 61.300 -0.095 0.000 1.365 66 I CB -0.657 37.360 38.000 0.028 0.000 1.051 66 I HN 0.256 nan 8.210 nan 0.000 0.420 67 D N 0.123 120.467 120.400 -0.093 0.000 2.144 67 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 67 D C 2.247 178.471 176.300 -0.127 0.000 0.978 67 D CA 1.163 55.114 54.000 -0.082 0.000 0.833 67 D CB 0.201 40.979 40.800 -0.038 0.000 0.961 67 D HN 0.108 nan 8.370 nan 0.000 0.470 68 S N -0.953 114.637 115.700 -0.182 0.000 2.368 68 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 68 S C 2.125 176.571 174.600 -0.257 0.000 1.029 68 S CA 0.674 58.756 58.200 -0.197 0.000 0.988 68 S CB -0.212 62.876 63.200 -0.187 0.000 0.838 68 S HN 0.143 nan 8.310 nan 0.000 0.462 69 V N 2.331 121.997 119.914 -0.414 0.000 2.252 69 V HA -0.261 3.859 4.120 -0.001 0.000 0.249 69 V C 2.440 178.422 176.094 -0.186 0.000 1.056 69 V CA 2.143 64.232 62.300 -0.351 0.000 1.022 69 V CB -0.600 30.956 31.823 -0.445 0.000 0.641 69 V HN 0.488 nan 8.190 nan 0.000 0.445 70 K N -0.029 120.282 120.400 -0.148 0.000 2.063 70 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 70 K C 2.340 178.898 176.600 -0.071 0.000 1.048 70 K CA 1.701 57.937 56.287 -0.085 0.000 0.928 70 K CB -0.185 32.278 32.500 -0.061 0.000 0.713 70 K HN 0.354 nan 8.250 nan 0.000 0.442 71 R N 0.177 120.629 120.500 -0.080 0.000 2.148 71 R HA -0.061 4.278 4.340 -0.001 0.000 0.227 71 R C 2.264 178.530 176.300 -0.058 0.000 1.103 71 R CA 1.064 57.127 56.100 -0.061 0.000 0.983 71 R CB -0.106 30.159 30.300 -0.059 0.000 0.874 71 R HN 0.103 nan 8.270 nan 0.000 0.451 72 V N 0.760 120.629 119.914 -0.075 0.000 2.346 72 V HA -0.141 3.978 4.120 -0.001 0.000 0.244 72 V C 2.366 178.435 176.094 -0.043 0.000 1.037 72 V CA 1.803 64.068 62.300 -0.059 0.000 1.029 72 V CB -0.487 31.295 31.823 -0.068 0.000 0.663 72 V HN 0.341 nan 8.190 nan 0.000 0.454 73 A N -0.687 122.104 122.820 -0.049 0.000 2.070 73 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 73 A C 2.118 179.690 177.584 -0.020 0.000 1.159 73 A CA 1.825 53.844 52.037 -0.030 0.000 0.656 73 A CB -0.386 18.595 19.000 -0.031 0.000 0.800 73 A HN 0.646 nan 8.150 nan 0.000 0.453 74 E N -0.849 119.336 120.200 -0.024 0.000 2.170 74 E HA 0.102 4.451 4.350 -0.001 0.000 0.191 74 E C 2.059 178.649 176.600 -0.016 0.000 0.981 74 E CA 0.611 57.001 56.400 -0.017 0.000 0.830 74 E CB -0.073 29.615 29.700 -0.020 0.000 0.775 74 E HN 0.601 nan 8.360 nan 0.000 0.470 75 A N 0.964 123.772 122.820 -0.021 0.000 2.132 75 A HA 0.072 4.391 4.320 -0.001 0.000 0.213 75 A C 1.011 178.586 177.584 -0.014 0.000 1.154 75 A CA 0.283 52.309 52.037 -0.019 0.000 0.753 75 A CB 0.086 19.071 19.000 -0.025 0.000 0.826 75 A HN 0.131 nan 8.150 nan 0.000 0.469 76 V N -4.209 115.698 119.914 -0.012 0.000 2.960 76 V HA 0.675 4.795 4.120 -0.001 0.000 0.315 76 V C 0.486 176.578 176.094 -0.003 0.000 1.087 76 V CA 0.055 62.352 62.300 -0.006 0.000 0.982 76 V CB 1.640 33.462 31.823 -0.001 0.000 1.039 76 V HN 0.030 nan 8.190 nan 0.000 0.437 77 S N 2.410 118.109 115.700 -0.002 0.000 2.483 77 S HA 0.311 4.780 4.470 -0.001 0.000 0.221 77 S C 0.899 175.500 174.600 0.002 0.000 1.030 77 S CA 0.569 58.769 58.200 0.000 0.000 0.925 77 S CB -0.365 62.834 63.200 -0.001 0.000 0.795 77 S HN 0.851 nan 8.310 nan 0.000 0.511 78 I N 0.584 121.155 120.570 0.001 0.000 3.004 78 I HA 0.345 4.515 4.170 -0.001 0.000 0.287 78 I C -2.918 173.202 176.117 0.005 0.000 1.144 78 I CA -2.394 58.906 61.300 0.001 0.000 1.353 78 I CB -0.331 37.667 38.000 -0.004 0.000 1.417 78 I HN -0.180 nan 8.210 nan 0.000 0.602 79 P HA 0.164 nan 4.420 nan 0.000 0.271 79 P C -0.894 176.412 177.300 0.010 0.000 1.216 79 P CA -0.163 62.945 63.100 0.013 0.000 0.776 79 P CB 0.897 32.607 31.700 0.017 0.000 0.881 80 V N 4.681 124.602 119.914 0.012 0.000 2.384 80 V HA 0.314 4.433 4.120 -0.001 0.000 0.287 80 V C 0.097 176.190 176.094 -0.001 0.000 1.020 80 V CA -0.554 61.746 62.300 0.001 0.000 0.850 80 V CB 1.244 33.058 31.823 -0.014 0.000 0.987 80 V HN 0.449 nan 8.190 nan 0.000 0.436 81 L N 6.591 127.815 121.223 0.002 0.000 2.287 81 L HA 0.738 5.078 4.340 -0.001 0.000 0.287 81 L C -1.056 175.816 176.870 0.003 0.000 1.022 81 L CA -0.311 54.529 54.840 -0.000 0.000 0.814 81 L CB 1.528 43.595 42.059 0.014 0.000 1.217 81 L HN 0.451 nan 8.230 nan 0.000 0.420 82 V N 4.466 124.364 119.914 -0.026 0.000 2.604 82 V HA 0.907 5.026 4.120 -0.001 0.000 0.305 82 V C 0.326 176.430 176.094 0.017 0.000 1.043 82 V CA -0.289 62.022 62.300 0.018 0.000 0.888 82 V CB 1.488 33.293 31.823 -0.029 0.000 0.995 82 V HN 0.937 nan 8.190 nan 0.000 0.429 83 G N 1.418 110.270 108.800 0.086 0.000 2.645 83 G HA2 0.777 4.737 3.960 -0.001 0.000 0.292 83 G HA3 0.777 4.737 3.960 -0.001 0.000 0.292 83 G C -0.323 174.561 174.900 -0.026 0.000 1.415 83 G CA -0.191 44.922 45.100 0.021 0.000 0.785 83 G HN 1.662 nan 8.290 nan 0.000 0.483 84 G N -1.728 107.030 108.800 -0.070 0.000 3.421 84 G HA2 0.507 4.467 3.960 -0.001 0.000 0.686 84 G HA3 0.507 4.467 3.960 -0.001 0.000 0.686 84 G C 1.035 175.824 174.900 -0.184 0.000 1.056 84 G CA 0.862 45.871 45.100 -0.151 0.000 0.891 84 G HN 2.671 nan 8.290 nan 0.000 0.514 85 G N -0.556 108.172 108.800 -0.120 0.000 2.323 85 G HA2 0.078 4.037 3.960 -0.001 0.000 0.292 85 G HA3 0.078 4.037 3.960 -0.001 0.000 0.292 85 G C 0.455 175.315 174.900 -0.066 0.000 1.040 85 G CA 0.677 45.717 45.100 -0.099 0.000 0.942 85 G HN 1.909 nan 8.290 nan 0.000 0.506 86 V N 0.225 120.115 119.914 -0.041 0.000 2.304 86 V HA 0.285 4.405 4.120 -0.001 0.000 0.262 86 V C 1.493 177.589 176.094 0.003 0.000 1.061 86 V CA -0.082 62.206 62.300 -0.020 0.000 0.872 86 V CB 0.827 32.634 31.823 -0.027 0.000 1.077 86 V HN 0.547 nan 8.190 nan 0.000 0.480 87 R N 2.364 122.869 120.500 0.008 0.000 2.210 87 R HA 0.158 4.498 4.340 -0.001 0.000 0.203 87 R C 0.713 177.034 176.300 0.035 0.000 1.010 87 R CA 0.670 56.782 56.100 0.019 0.000 1.008 87 R CB 0.231 30.539 30.300 0.013 0.000 0.923 87 R HN 0.725 nan 8.270 nan 0.000 0.469 88 S N -1.086 114.639 115.700 0.041 0.000 2.625 88 S HA 0.169 4.638 4.470 -0.001 0.000 0.271 88 S C 0.338 174.988 174.600 0.082 0.000 1.161 88 S CA -0.946 57.290 58.200 0.059 0.000 0.820 88 S CB 1.252 64.485 63.200 0.054 0.000 1.137 88 S HN -0.002 nan 8.310 nan 0.000 0.470 89 L N 1.209 122.497 121.223 0.108 0.000 2.081 89 L HA -0.065 4.274 4.340 -0.001 0.000 0.212 89 L C 2.222 179.197 176.870 0.174 0.000 1.080 89 L CA 2.109 57.048 54.840 0.165 0.000 0.754 89 L CB -1.146 41.010 42.059 0.161 0.000 0.893 89 L HN 0.831 nan 8.230 nan 0.000 0.433 90 E N -0.416 119.857 120.200 0.122 0.000 2.106 90 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 90 E C 1.806 178.459 176.600 0.088 0.000 0.984 90 E CA 1.368 57.834 56.400 0.110 0.000 0.806 90 E CB -0.271 29.476 29.700 0.078 0.000 0.750 90 E HN 0.616 nan 8.360 nan 0.000 0.458 91 D N 1.040 121.477 120.400 0.061 0.000 2.097 91 D HA -0.118 4.521 4.640 -0.001 0.000 0.195 91 D C 1.927 178.222 176.300 -0.008 0.000 0.989 91 D CA 1.464 55.482 54.000 0.029 0.000 0.827 91 D CB -0.356 40.453 40.800 0.016 0.000 0.966 91 D HN 0.145 nan 8.370 nan 0.000 0.456 92 A N 0.416 123.229 122.820 -0.012 0.000 1.865 92 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 92 A C 2.375 179.895 177.584 -0.106 0.000 1.191 92 A CA 2.553 54.507 52.037 -0.137 0.000 0.623 92 A CB -1.167 17.813 19.000 -0.032 0.000 0.826 92 A HN 0.248 nan 8.150 nan 0.000 0.444 93 T N 0.171 114.816 114.554 0.152 0.000 2.699 93 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 93 T C 1.962 176.765 174.700 0.173 0.000 1.036 93 T CA 2.097 64.384 62.100 0.312 0.000 1.147 93 T CB -0.791 68.306 68.868 0.382 0.000 0.862 93 T HN 0.612 nan 8.240 nan 0.000 0.446 94 T N 2.281 116.890 114.554 0.091 0.000 2.759 94 T HA 0.020 4.370 4.350 -0.001 0.000 0.269 94 T C 1.976 176.679 174.700 0.006 0.000 1.042 94 T CA 0.886 63.018 62.100 0.055 0.000 1.140 94 T CB -0.418 68.476 68.868 0.043 0.000 0.864 94 T HN 0.271 nan 8.240 nan 0.000 0.455 95 L N -0.629 120.544 121.223 -0.084 0.000 2.072 95 L HA 0.053 4.393 4.340 -0.001 0.000 0.205 95 L C 2.313 179.083 176.870 -0.167 0.000 1.079 95 L CA 1.253 55.994 54.840 -0.165 0.000 0.752 95 L CB -0.553 41.340 42.059 -0.277 0.000 0.906 95 L HN 0.227 nan 8.230 nan 0.000 0.436 96 F N 0.294 120.166 119.950 -0.131 0.000 2.095 96 F HA -0.315 4.211 4.527 -0.001 0.000 0.298 96 F C 3.166 178.944 175.800 -0.037 0.000 1.104 96 F CA 1.593 59.513 58.000 -0.132 0.000 1.232 96 F CB -0.567 38.268 39.000 -0.275 0.000 0.987 96 F HN 0.012 nan 8.300 nan 0.000 0.475 97 R N 0.497 121.106 120.500 0.182 0.000 2.096 97 R HA -0.011 4.329 4.340 -0.001 0.000 0.235 97 R C 2.078 178.417 176.300 0.066 0.000 1.127 97 R CA 1.393 57.565 56.100 0.121 0.000 0.968 97 R CB -1.956 28.407 30.300 0.105 0.000 0.861 97 R HN 0.365 nan 8.270 nan 0.000 0.440 98 A N -1.437 121.402 122.820 0.031 0.000 2.119 98 A HA 0.393 4.713 4.320 -0.001 0.000 0.217 98 A C 2.054 179.633 177.584 -0.008 0.000 1.153 98 A CA 1.549 53.583 52.037 -0.005 0.000 0.692 98 A CB -0.215 18.759 19.000 -0.044 0.000 0.799 98 A HN 1.662 nan 8.150 nan 0.000 0.458 99 G N -2.883 105.928 108.800 0.019 0.000 2.273 99 G HA2 0.245 4.204 3.960 -0.001 0.000 0.162 99 G HA3 0.245 4.204 3.960 -0.001 0.000 0.162 99 G C 0.327 175.242 174.900 0.024 0.000 1.006 99 G CA -0.002 45.113 45.100 0.024 0.000 0.704 99 G HN 1.384 nan 8.290 nan 0.000 0.487 100 A N 0.505 123.323 122.820 -0.005 0.000 2.511 100 A HA 0.515 4.834 4.320 -0.001 0.000 0.242 100 A C 1.101 178.753 177.584 0.114 0.000 1.069 100 A CA 0.955 52.969 52.037 -0.037 0.000 0.763 100 A CB 0.283 19.143 19.000 -0.234 0.000 1.001 100 A HN 0.210 nan 8.150 nan 0.000 0.498 101 D N 0.929 121.386 120.400 0.094 0.000 2.301 101 D HA 0.062 4.701 4.640 -0.001 0.000 0.206 101 D C 0.109 176.548 176.300 0.233 0.000 0.979 101 D CA 1.174 55.266 54.000 0.154 0.000 0.874 101 D CB 0.332 41.180 40.800 0.080 0.000 0.968 101 D HN 0.610 nan 8.370 nan 0.000 0.510 102 K N 0.293 120.770 120.400 0.128 0.000 2.508 102 K HA 0.581 4.901 4.320 -0.001 0.000 0.260 102 K C -1.210 175.316 176.600 -0.122 0.000 0.949 102 K CA -0.711 55.648 56.287 0.120 0.000 0.834 102 K CB 3.560 36.105 32.500 0.076 0.000 1.365 102 K HN -0.285 nan 8.250 nan 0.000 0.437 103 V N 0.881 120.683 119.914 -0.187 0.000 2.638 103 V HA 0.342 4.461 4.120 -0.001 0.000 0.306 103 V C -0.735 175.284 176.094 -0.125 0.000 1.052 103 V CA -0.705 61.398 62.300 -0.328 0.000 0.885 103 V CB 1.943 33.338 31.823 -0.714 0.000 0.999 103 V HN 0.809 nan 8.190 nan 0.000 0.424 104 S N 3.256 118.909 115.700 -0.078 0.000 2.475 104 S HA 0.802 5.271 4.470 -0.001 0.000 0.298 104 S C -0.584 174.013 174.600 -0.005 0.000 1.119 104 S CA -0.512 57.677 58.200 -0.018 0.000 1.085 104 S CB 1.399 64.601 63.200 0.002 0.000 1.028 104 S HN 0.917 nan 8.310 nan 0.000 0.489 105 V N 3.387 123.317 119.914 0.026 0.000 2.815 105 V HA 0.758 4.877 4.120 -0.001 0.000 0.314 105 V C 0.076 176.226 176.094 0.092 0.000 1.064 105 V CA -0.667 61.664 62.300 0.052 0.000 0.952 105 V CB 1.802 33.666 31.823 0.069 0.000 1.020 105 V HN 0.876 nan 8.190 nan 0.000 0.439 106 N N 1.279 120.043 118.700 0.107 0.000 3.085 106 N HA 0.065 4.804 4.740 -0.001 0.000 0.270 106 N C 1.387 176.983 175.510 0.144 0.000 1.319 106 N CA 1.025 54.165 53.050 0.150 0.000 1.379 106 N CB 0.161 38.711 38.487 0.105 0.000 0.903 106 N HN 0.666 nan 8.380 nan 0.000 1.080 107 T N 1.322 115.926 114.554 0.084 0.000 2.665 107 T HA -0.049 4.301 4.350 -0.001 0.000 0.268 107 T C 1.728 176.458 174.700 0.051 0.000 1.035 107 T CA 2.130 64.259 62.100 0.049 0.000 1.151 107 T CB -0.769 68.115 68.868 0.026 0.000 0.862 107 T HN 0.507 nan 8.240 nan 0.000 0.438 108 A N 1.144 124.000 122.820 0.059 0.000 1.978 108 A HA 0.099 4.419 4.320 -0.001 0.000 0.220 108 A C 2.565 180.210 177.584 0.101 0.000 1.170 108 A CA 1.922 53.996 52.037 0.063 0.000 0.636 108 A CB -0.920 18.113 19.000 0.055 0.000 0.810 108 A HN 0.536 nan 8.150 nan 0.000 0.448 109 A N -0.728 122.189 122.820 0.162 0.000 1.898 109 A HA 0.097 4.416 4.320 -0.001 0.000 0.214 109 A C 2.180 179.954 177.584 0.317 0.000 1.183 109 A CA 1.448 53.646 52.037 0.268 0.000 0.622 109 A CB -0.838 18.367 19.000 0.342 0.000 0.824 109 A HN 0.361 nan 8.150 nan 0.000 0.444 110 V N 0.273 120.298 119.914 0.185 0.000 2.332 110 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 110 V C 3.312 179.334 176.094 -0.120 0.000 1.055 110 V CA 2.578 64.758 62.300 -0.199 0.000 1.038 110 V CB -1.518 30.124 31.823 -0.302 0.000 0.651 110 V HN 0.729 nan 8.190 nan 0.000 0.450 111 R N 0.248 120.731 120.500 -0.028 0.000 2.096 111 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 111 R C 1.448 177.754 176.300 0.009 0.000 1.127 111 R CA 1.833 57.920 56.100 -0.020 0.000 0.968 111 R CB -0.870 29.431 30.300 0.000 0.000 0.861 111 R HN 0.737 nan 8.270 nan 0.000 0.440 112 N N -0.655 118.079 118.700 0.057 0.000 2.685 112 N HA 0.193 4.933 4.740 -0.001 0.000 0.252 112 N C -2.548 173.045 175.510 0.138 0.000 1.261 112 N CA -1.558 51.538 53.050 0.077 0.000 0.768 112 N CB 1.912 40.437 38.487 0.064 0.000 1.304 112 N HN -0.078 nan 8.380 nan 0.000 0.536 113 P HA -0.176 nan 4.420 nan 0.000 0.220 113 P C 1.137 178.535 177.300 0.163 0.000 1.144 113 P CA 1.023 64.296 63.100 0.290 0.000 0.800 113 P CB 0.266 32.171 31.700 0.341 0.000 0.772 114 Q N -1.212 118.657 119.800 0.115 0.000 2.369 114 Q HA -0.070 4.270 4.340 -0.001 0.000 0.206 114 Q C 1.928 177.978 176.000 0.083 0.000 0.963 114 Q CA 0.666 56.519 55.803 0.083 0.000 0.894 114 Q CB -0.811 27.965 28.738 0.063 0.000 0.965 114 Q HN 0.276 nan 8.270 nan 0.000 0.475 115 L N 0.125 121.406 121.223 0.098 0.000 2.187 115 L HA -0.136 4.204 4.340 -0.001 0.000 0.213 115 L C 1.954 178.885 176.870 0.102 0.000 1.100 115 L CA 1.187 56.087 54.840 0.100 0.000 0.765 115 L CB -0.395 41.727 42.059 0.105 0.000 0.904 115 L HN -0.079 nan 8.230 nan 0.000 0.437 116 V N -0.211 119.757 119.914 0.090 0.000 2.270 116 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 116 V C 2.762 178.892 176.094 0.059 0.000 1.043 116 V CA 1.560 63.898 62.300 0.063 0.000 1.014 116 V CB -1.385 30.443 31.823 0.008 0.000 0.645 116 V HN 0.567 nan 8.190 nan 0.000 0.447 117 A N -0.354 122.495 122.820 0.049 0.000 1.972 117 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 117 A C 2.222 179.836 177.584 0.049 0.000 1.169 117 A CA 1.650 53.710 52.037 0.039 0.000 0.635 117 A CB -0.511 18.507 19.000 0.030 0.000 0.810 117 A HN 0.513 nan 8.150 nan 0.000 0.446 118 L N -1.033 120.230 121.223 0.067 0.000 2.072 118 L HA -0.122 4.218 4.340 -0.001 0.000 0.205 118 L C 2.525 179.462 176.870 0.112 0.000 1.079 118 L CA 0.945 55.829 54.840 0.072 0.000 0.752 118 L CB -0.497 41.612 42.059 0.083 0.000 0.906 118 L HN 0.364 nan 8.230 nan 0.000 0.436 119 L N -0.434 120.892 121.223 0.172 0.000 2.093 119 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 119 L C 2.843 179.859 176.870 0.244 0.000 1.085 119 L CA 1.053 56.077 54.840 0.306 0.000 0.755 119 L CB -0.610 41.624 42.059 0.291 0.000 0.904 119 L HN 0.229 nan 8.230 nan 0.000 0.435 120 A N -0.238 122.661 122.820 0.132 0.000 1.873 120 A HA -0.216 4.104 4.320 -0.001 0.000 0.215 120 A C 2.534 180.139 177.584 0.035 0.000 1.186 120 A CA 1.803 53.890 52.037 0.083 0.000 0.616 120 A CB -0.666 18.362 19.000 0.047 0.000 0.823 120 A HN 0.250 nan 8.150 nan 0.000 0.442 121 R N -0.284 120.224 120.500 0.012 0.000 2.096 121 R HA -0.184 4.155 4.340 -0.001 0.000 0.240 121 R C 2.245 178.484 176.300 -0.101 0.000 1.139 121 R CA 2.349 58.428 56.100 -0.034 0.000 0.952 121 R CB -0.963 29.319 30.300 -0.030 0.000 0.854 121 R HN 0.798 nan 8.270 nan 0.000 0.436 122 E N -1.139 118.969 120.200 -0.154 0.000 2.112 122 E HA 0.034 4.384 4.350 -0.001 0.000 0.190 122 E C 1.411 177.618 176.600 -0.655 0.000 0.979 122 E CA 1.809 57.944 56.400 -0.442 0.000 0.814 122 E CB -0.104 29.234 29.700 -0.603 0.000 0.762 122 E HN 0.620 nan 8.360 nan 0.000 0.460 123 F N -0.817 119.061 119.950 -0.121 0.000 2.728 123 F HA 0.467 4.994 4.527 -0.001 0.000 0.314 123 F C 0.664 176.363 175.800 -0.168 0.000 1.094 123 F CA 0.290 58.140 58.000 -0.250 0.000 1.217 123 F CB 1.350 40.033 39.000 -0.528 0.000 1.056 123 F HN 0.108 nan 8.300 nan 0.000 0.577 124 G N 0.628 109.454 108.800 0.044 0.000 2.788 124 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.686 124 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.686 124 G C 0.569 175.505 174.900 0.060 0.000 1.147 124 G CA -0.188 44.929 45.100 0.029 0.000 0.755 124 G HN 0.146 nan 8.290 nan 0.000 0.634 125 S N 0.143 115.866 115.700 0.038 0.000 2.402 125 S HA -0.195 4.274 4.470 -0.001 0.000 0.233 125 S C 2.089 176.714 174.600 0.042 0.000 1.030 125 S CA 2.383 60.605 58.200 0.036 0.000 1.003 125 S CB -0.182 63.026 63.200 0.013 0.000 0.813 125 S HN 0.755 nan 8.310 nan 0.000 0.477 126 Q N -0.165 119.657 119.800 0.037 0.000 2.167 126 Q HA 0.004 4.343 4.340 -0.001 0.000 0.202 126 Q C 1.447 177.485 176.000 0.064 0.000 0.970 126 Q CA 1.363 57.188 55.803 0.038 0.000 0.855 126 Q CB -0.064 28.690 28.738 0.026 0.000 0.911 126 Q HN 0.569 nan 8.270 nan 0.000 0.438 127 S N -0.197 115.559 115.700 0.093 0.000 2.556 127 S HA 0.075 4.544 4.470 -0.001 0.000 0.216 127 S C -0.042 174.688 174.600 0.217 0.000 0.970 127 S CA -0.025 58.274 58.200 0.165 0.000 0.912 127 S CB 0.665 63.960 63.200 0.159 0.000 0.790 127 S HN 0.151 nan 8.310 nan 0.000 0.504 128 T N 2.698 117.341 114.554 0.148 0.000 2.781 128 T HA 0.447 4.796 4.350 -0.001 0.000 0.305 128 T C -0.257 174.480 174.700 0.062 0.000 1.001 128 T CA -0.226 61.951 62.100 0.129 0.000 0.950 128 T CB 1.140 70.080 68.868 0.121 0.000 0.955 128 T HN -0.108 nan 8.240 nan 0.000 0.471 129 V N 4.229 124.171 119.914 0.047 0.000 2.483 129 V HA 0.486 4.605 4.120 -0.001 0.000 0.295 129 V C -0.020 176.078 176.094 0.006 0.000 1.035 129 V CA -0.759 61.551 62.300 0.017 0.000 0.896 129 V CB 1.968 33.800 31.823 0.015 0.000 0.986 129 V HN 0.613 nan 8.190 nan 0.000 0.447 130 V N 3.798 123.702 119.914 -0.017 0.000 2.409 130 V HA 0.680 4.799 4.120 -0.001 0.000 0.291 130 V C 0.377 176.480 176.094 0.014 0.000 1.020 130 V CA -0.600 61.691 62.300 -0.014 0.000 0.848 130 V CB 1.612 33.369 31.823 -0.111 0.000 0.990 130 V HN 0.988 nan 8.190 nan 0.000 0.430 131 A N 6.879 129.735 122.820 0.061 0.000 2.289 131 A HA 0.815 5.134 4.320 -0.001 0.000 0.298 131 A C -0.458 177.209 177.584 0.138 0.000 1.208 131 A CA -0.282 51.802 52.037 0.078 0.000 0.845 131 A CB 0.142 19.183 19.000 0.069 0.000 1.125 131 A HN 0.787 nan 8.150 nan 0.000 0.517 132 I N 2.845 123.497 120.570 0.137 0.000 2.410 132 I HA 0.246 4.416 4.170 -0.001 0.000 0.286 132 I C -1.075 175.141 176.117 0.166 0.000 1.009 132 I CA -0.661 60.766 61.300 0.210 0.000 1.111 132 I CB 1.880 40.016 38.000 0.227 0.000 1.262 132 I HN 0.507 nan 8.210 nan 0.000 0.443 133 D N 6.384 126.890 120.400 0.176 0.000 2.280 133 D HA 0.652 5.292 4.640 -0.001 0.000 0.236 133 D C -0.383 176.032 176.300 0.192 0.000 1.082 133 D CA 0.020 54.108 54.000 0.147 0.000 0.834 133 D CB 2.242 43.118 40.800 0.127 0.000 1.100 133 D HN 0.598 nan 8.370 nan 0.000 0.486 134 A N 2.445 125.370 122.820 0.175 0.000 2.469 134 A HA 0.770 5.089 4.320 -0.001 0.000 0.299 134 A C -0.683 177.023 177.584 0.203 0.000 1.098 134 A CA -0.807 51.376 52.037 0.243 0.000 0.737 134 A CB 2.037 21.207 19.000 0.285 0.000 1.312 134 A HN 0.499 nan 8.150 nan 0.000 0.414 135 K N 0.922 121.463 120.400 0.236 0.000 2.527 135 K HA 0.377 4.696 4.320 -0.001 0.000 0.260 135 K C -1.249 175.482 176.600 0.219 0.000 0.937 135 K CA -0.571 55.817 56.287 0.169 0.000 0.826 135 K CB 1.544 33.970 32.500 -0.124 0.000 1.359 135 K HN 0.845 nan 8.250 nan 0.000 0.434 136 W N 5.727 126.999 121.300 -0.047 0.000 2.303 136 W HA 0.041 4.701 4.660 -0.000 0.000 0.318 136 W C -0.208 176.169 176.519 -0.235 0.000 1.362 136 W CA 0.072 57.223 57.345 -0.323 0.000 1.234 136 W CB 0.779 30.025 29.460 -0.357 0.000 1.248 136 W HN 0.946 nan 8.180 nan 0.000 0.546 137 N N 3.938 121.991 118.700 -1.079 0.000 2.204 137 N HA 0.171 4.910 4.740 -0.001 0.000 0.219 137 N C 1.029 176.004 175.510 -0.892 0.000 1.151 137 N CA 0.410 52.973 53.050 -0.812 0.000 0.867 137 N CB 0.518 38.574 38.487 -0.719 0.000 1.043 137 N HN 0.726 nan 8.380 nan 0.000 0.516 138 G N 0.570 108.552 108.800 -1.364 0.000 2.358 138 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.224 138 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.224 138 G C 0.863 175.333 174.900 -0.716 0.000 1.073 138 G CA 0.450 45.132 45.100 -0.697 0.000 0.635 138 G HN 0.451 nan 8.290 nan 0.000 0.509 139 E N -1.180 118.439 120.200 -0.970 0.000 2.332 139 E HA 0.420 4.769 4.350 -0.001 0.000 0.202 139 E C 0.606 176.885 176.600 -0.535 0.000 0.877 139 E CA 0.750 56.853 56.400 -0.496 0.000 0.979 139 E CB 0.595 30.201 29.700 -0.156 0.000 0.969 139 E HN 0.889 nan 8.360 nan 0.000 0.495 140 Y N -2.648 117.045 120.300 -1.012 0.000 2.750 140 Y HA 0.417 4.966 4.550 -0.001 0.000 0.335 140 Y C -1.627 174.042 175.900 -0.386 0.000 1.252 140 Y CA -1.803 56.024 58.100 -0.455 0.000 1.064 140 Y CB 0.374 38.787 38.460 -0.079 0.000 1.321 140 Y HN -0.227 nan 8.280 nan 0.000 0.451 141 Y N 1.809 122.370 120.300 0.436 0.000 2.436 141 Y HA 0.299 4.848 4.550 -0.001 0.000 0.343 141 Y C 0.422 176.540 175.900 0.363 0.000 1.008 141 Y CA 0.098 58.417 58.100 0.366 0.000 1.241 141 Y CB 0.839 39.528 38.460 0.381 0.000 1.153 141 Y HN 0.616 nan 8.280 nan 0.000 0.521 142 E N 2.668 123.057 120.200 0.314 0.000 2.179 142 E HA 0.464 4.813 4.350 -0.001 0.000 0.275 142 E C -1.323 175.490 176.600 0.355 0.000 0.945 142 E CA -0.854 55.739 56.400 0.321 0.000 0.792 142 E CB 1.245 30.985 29.700 0.067 0.000 1.125 142 E HN 0.383 nan 8.360 nan 0.000 0.397 143 V N 4.847 124.914 119.914 0.256 0.000 2.508 143 V HA 0.100 4.220 4.120 -0.001 0.000 0.281 143 V C -0.614 175.571 176.094 0.152 0.000 1.041 143 V CA 0.200 62.623 62.300 0.205 0.000 1.016 143 V CB -0.054 31.797 31.823 0.046 0.000 0.984 143 V HN 0.592 nan 8.190 nan 0.000 0.478 144 Y N 3.159 123.481 120.300 0.037 0.000 2.393 144 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 144 Y C 0.340 176.247 175.900 0.011 0.000 0.988 144 Y CA -0.909 57.198 58.100 0.012 0.000 1.078 144 Y CB 2.167 40.638 38.460 0.019 0.000 1.203 144 Y HN 0.583 nan 8.280 nan 0.000 0.453 145 V N -0.489 119.472 119.914 0.078 0.000 3.345 145 V HA 0.552 4.671 4.120 -0.001 0.000 0.308 145 V C -0.451 175.683 176.094 0.067 0.000 1.168 145 V CA -1.826 60.507 62.300 0.055 0.000 1.024 145 V CB 1.409 33.226 31.823 -0.009 0.000 1.211 145 V HN 0.801 nan 8.190 nan 0.000 0.461 146 K N 0.920 121.346 120.400 0.043 0.000 3.653 146 K HA -0.114 4.206 4.320 -0.001 0.000 0.275 146 K C 0.783 177.410 176.600 0.044 0.000 0.962 146 K CA 0.615 56.922 56.287 0.033 0.000 0.773 146 K CB -1.823 30.689 32.500 0.020 0.000 1.463 146 K HN 2.152 nan 8.250 nan 0.000 0.450 147 G N -0.665 108.160 108.800 0.042 0.000 2.179 147 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.257 147 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.257 147 G C 0.800 175.732 174.900 0.054 0.000 1.010 147 G CA 0.771 45.893 45.100 0.037 0.000 0.736 147 G HN 1.615 nan 8.290 nan 0.000 0.513 148 G N -1.274 107.582 108.800 0.093 0.000 2.160 148 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.251 148 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.251 148 G C 1.009 175.998 174.900 0.150 0.000 1.008 148 G CA 1.290 46.459 45.100 0.115 0.000 0.724 148 G HN 1.049 nan 8.290 nan 0.000 0.514 149 R N -0.259 120.350 120.500 0.182 0.000 2.225 149 R HA 0.210 4.550 4.340 -0.001 0.000 0.194 149 R C 0.955 177.416 176.300 0.269 0.000 0.957 149 R CA 0.457 56.672 56.100 0.191 0.000 1.042 149 R CB 0.551 30.905 30.300 0.090 0.000 1.004 149 R HN 0.513 nan 8.270 nan 0.000 0.509 150 E N 1.860 122.167 120.200 0.178 0.000 2.092 150 E HA 0.380 4.730 4.350 -0.001 0.000 0.271 150 E C -0.972 175.421 176.600 -0.344 0.000 0.919 150 E CA -0.490 55.895 56.400 -0.025 0.000 0.760 150 E CB 1.218 30.894 29.700 -0.041 0.000 1.106 150 E HN 0.173 nan 8.360 nan 0.000 0.408 151 A N 3.188 125.616 122.820 -0.654 0.000 2.483 151 A HA 0.133 4.453 4.320 -0.001 0.000 0.238 151 A C 0.974 178.260 177.584 -0.497 0.000 1.070 151 A CA 0.561 51.975 52.037 -1.038 0.000 0.770 151 A CB 0.374 18.955 19.000 -0.700 0.000 1.008 151 A HN 0.834 nan 8.150 nan 0.000 0.497 152 T N -2.126 112.182 114.554 -0.411 0.000 2.969 152 T HA 0.438 4.787 4.350 -0.001 0.000 0.258 152 T C 1.347 175.947 174.700 -0.167 0.000 0.962 152 T CA 1.062 63.014 62.100 -0.246 0.000 0.903 152 T CB 0.014 68.735 68.868 -0.244 0.000 1.177 152 T HN 2.470 nan 8.240 nan 0.000 0.511 153 G N 1.826 110.553 108.800 -0.122 0.000 2.189 153 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.267 153 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.267 153 G C -0.045 174.878 174.900 0.039 0.000 0.975 153 G CA 0.457 45.558 45.100 0.001 0.000 0.644 153 G HN 0.671 nan 8.290 nan 0.000 0.537 154 L N 0.910 122.124 121.223 -0.016 0.000 2.326 154 L HA 0.413 4.753 4.340 -0.001 0.000 0.278 154 L C 0.269 177.205 176.870 0.110 0.000 1.092 154 L CA -0.878 53.941 54.840 -0.034 0.000 0.810 154 L CB 1.079 43.034 42.059 -0.174 0.000 1.153 154 L HN 0.109 nan 8.230 nan 0.000 0.439 155 D N 1.913 122.315 120.400 0.003 0.000 2.317 155 D HA 0.164 4.803 4.640 -0.001 0.000 0.252 155 D C 0.752 177.183 176.300 0.218 0.000 1.174 155 D CA -0.033 54.002 54.000 0.058 0.000 0.866 155 D CB 2.046 42.711 40.800 -0.226 0.000 1.127 155 D HN 0.639 nan 8.370 nan 0.000 0.467 156 A N 3.810 126.825 122.820 0.324 0.000 1.948 156 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 156 A C 2.255 179.990 177.584 0.252 0.000 1.177 156 A CA 1.449 53.679 52.037 0.321 0.000 0.636 156 A CB -0.429 18.758 19.000 0.311 0.000 0.815 156 A HN 0.545 nan 8.150 nan 0.000 0.449 157 V N -0.038 120.002 119.914 0.210 0.000 2.358 157 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 157 V C 2.410 178.577 176.094 0.120 0.000 1.047 157 V CA 2.347 64.731 62.300 0.141 0.000 1.035 157 V CB -0.664 31.240 31.823 0.134 0.000 0.658 157 V HN 0.565 nan 8.190 nan 0.000 0.452 158 K N -0.986 119.493 120.400 0.131 0.000 2.097 158 K HA -0.192 4.128 4.320 -0.001 0.000 0.205 158 K C 2.069 178.794 176.600 0.207 0.000 1.050 158 K CA 1.681 58.041 56.287 0.122 0.000 0.938 158 K CB -0.274 32.275 32.500 0.082 0.000 0.718 158 K HN 0.665 nan 8.250 nan 0.000 0.442 159 W N 1.626 122.940 121.300 0.023 0.000 2.363 159 W HA -0.220 4.439 4.660 -0.001 0.000 0.296 159 W C 1.958 178.494 176.519 0.028 0.000 1.212 159 W CA 1.129 58.491 57.345 0.027 0.000 1.260 159 W CB 0.019 29.505 29.460 0.042 0.000 1.131 159 W HN 0.113 nan 8.180 nan 0.000 0.530 160 A N 1.236 124.060 122.820 0.006 0.000 1.865 160 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 160 A C 1.953 179.455 177.584 -0.137 0.000 1.191 160 A CA 2.130 54.086 52.037 -0.135 0.000 0.623 160 A CB -0.953 18.027 19.000 -0.032 0.000 0.826 160 A HN 0.304 nan 8.150 nan 0.000 0.444 161 K N -0.653 119.719 120.400 -0.047 0.000 2.063 161 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 161 K C 2.138 178.700 176.600 -0.062 0.000 1.048 161 K CA 1.629 57.893 56.287 -0.038 0.000 0.928 161 K CB -0.188 32.314 32.500 0.004 0.000 0.713 161 K HN 0.742 nan 8.250 nan 0.000 0.442 162 E N 0.989 121.156 120.200 -0.055 0.000 2.051 162 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 162 E C 2.004 178.490 176.600 -0.191 0.000 0.991 162 E CA 1.553 57.922 56.400 -0.052 0.000 0.799 162 E CB 0.092 29.862 29.700 0.118 0.000 0.748 162 E HN 0.205 nan 8.360 nan 0.000 0.449 163 V N -0.858 118.791 119.914 -0.443 0.000 2.626 163 V HA -0.170 3.950 4.120 -0.001 0.000 0.252 163 V C 2.169 178.123 176.094 -0.234 0.000 1.067 163 V CA 2.103 64.128 62.300 -0.459 0.000 1.081 163 V CB -0.585 30.796 31.823 -0.737 0.000 0.686 163 V HN 0.292 nan 8.190 nan 0.000 0.468 164 E N 1.045 121.133 120.200 -0.186 0.000 2.031 164 E HA -0.319 4.030 4.350 -0.001 0.000 0.193 164 E C 2.233 178.788 176.600 -0.074 0.000 0.994 164 E CA 1.681 58.016 56.400 -0.108 0.000 0.800 164 E CB -0.222 29.428 29.700 -0.083 0.000 0.752 164 E HN 0.715 nan 8.360 nan 0.000 0.447 165 E N 0.541 120.702 120.200 -0.065 0.000 2.160 165 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 165 E C 1.953 178.534 176.600 -0.032 0.000 0.991 165 E CA 1.165 57.543 56.400 -0.037 0.000 0.810 165 E CB -0.229 29.458 29.700 -0.021 0.000 0.742 165 E HN 0.378 nan 8.360 nan 0.000 0.466 166 L N -1.504 119.690 121.223 -0.049 0.000 2.478 166 L HA 0.161 4.500 4.340 -0.001 0.000 0.223 166 L C 1.582 178.437 176.870 -0.025 0.000 1.140 166 L CA 0.631 55.452 54.840 -0.031 0.000 0.842 166 L CB 0.021 42.057 42.059 -0.039 0.000 0.953 166 L HN 0.467 nan 8.230 nan 0.000 0.452 167 G N -0.996 107.783 108.800 -0.036 0.000 2.205 167 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.180 167 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.180 167 G C 0.347 175.236 174.900 -0.018 0.000 1.004 167 G CA -0.274 44.815 45.100 -0.018 0.000 0.670 167 G HN 0.390 nan 8.290 nan 0.000 0.496 168 A N 0.501 123.293 122.820 -0.047 0.000 2.511 168 A HA 0.581 4.901 4.320 -0.001 0.000 0.242 168 A C 1.615 179.181 177.584 -0.030 0.000 1.069 168 A CA 1.458 53.468 52.037 -0.045 0.000 0.763 168 A CB 0.578 19.516 19.000 -0.102 0.000 1.001 168 A HN 1.501 nan 8.150 nan 0.000 0.498 169 G N 0.470 109.265 108.800 -0.007 0.000 2.939 169 G HA2 0.382 4.342 3.960 -0.001 0.000 0.210 169 G HA3 0.382 4.342 3.960 -0.001 0.000 0.210 169 G C 0.328 175.221 174.900 -0.011 0.000 1.160 169 G CA 0.738 45.836 45.100 -0.004 0.000 0.770 169 G HN 0.874 nan 8.290 nan 0.000 0.543 170 E N -0.564 119.624 120.200 -0.019 0.000 2.400 170 E HA 0.369 4.718 4.350 -0.001 0.000 0.285 170 E C -1.715 174.867 176.600 -0.031 0.000 1.005 170 E CA -0.738 55.650 56.400 -0.021 0.000 0.816 170 E CB 1.436 31.133 29.700 -0.005 0.000 1.220 170 E HN -0.026 nan 8.360 nan 0.000 0.426 171 I N 4.282 124.831 120.570 -0.035 0.000 2.354 171 I HA 0.309 4.479 4.170 -0.001 0.000 0.292 171 I C -0.332 175.778 176.117 -0.012 0.000 0.989 171 I CA -0.829 60.450 61.300 -0.034 0.000 1.188 171 I CB 1.437 39.408 38.000 -0.048 0.000 1.342 171 I HN 0.466 nan 8.210 nan 0.000 0.457 172 L N 7.698 128.924 121.223 0.006 0.000 2.270 172 L HA 0.398 4.738 4.340 -0.001 0.000 0.286 172 L C -1.050 175.841 176.870 0.035 0.000 1.059 172 L CA -0.680 54.173 54.840 0.023 0.000 0.839 172 L CB 0.815 42.894 42.059 0.033 0.000 1.221 172 L HN 0.479 nan 8.230 nan 0.000 0.431 173 L N 5.142 126.381 121.223 0.028 0.000 2.276 173 L HA 0.475 4.815 4.340 -0.001 0.000 0.286 173 L C -0.388 176.512 176.870 0.051 0.000 1.024 173 L CA 0.312 55.172 54.840 0.034 0.000 0.826 173 L CB 1.527 43.587 42.059 0.000 0.000 1.211 173 L HN 0.445 nan 8.230 nan 0.000 0.422 174 T N 2.898 117.492 114.554 0.067 0.000 2.797 174 T HA 0.302 4.652 4.350 -0.001 0.000 0.279 174 T C -0.219 174.520 174.700 0.065 0.000 0.991 174 T CA -0.389 61.754 62.100 0.071 0.000 0.979 174 T CB 1.330 70.238 68.868 0.066 0.000 0.943 174 T HN 0.588 nan 8.240 nan 0.000 0.444 175 S N 2.869 118.604 115.700 0.058 0.000 2.448 175 S HA 0.237 4.707 4.470 -0.001 0.000 0.279 175 S C 1.445 176.064 174.600 0.032 0.000 1.195 175 S CA -0.756 57.478 58.200 0.056 0.000 1.051 175 S CB -0.333 62.896 63.200 0.048 0.000 0.948 175 S HN 0.600 nan 8.310 nan 0.000 0.493 176 I N 3.799 124.383 120.570 0.023 0.000 2.361 176 I HA -0.135 4.035 4.170 -0.001 0.000 0.251 176 I C 1.852 177.950 176.117 -0.032 0.000 1.133 176 I CA 1.008 62.290 61.300 -0.030 0.000 1.413 176 I CB -0.148 37.783 38.000 -0.115 0.000 1.073 176 I HN 0.608 nan 8.210 nan 0.000 0.424 177 D N 0.665 121.064 120.400 -0.001 0.000 2.144 177 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 177 D C 2.212 178.501 176.300 -0.018 0.000 0.984 177 D CA 1.082 55.083 54.000 0.001 0.000 0.834 177 D CB -0.112 40.719 40.800 0.052 0.000 0.955 177 D HN 0.267 nan 8.370 nan 0.000 0.465 178 R N 0.618 121.103 120.500 -0.024 0.000 2.237 178 R HA 0.030 4.370 4.340 -0.001 0.000 0.195 178 R C 0.141 176.388 176.300 -0.088 0.000 0.956 178 R CA -0.163 55.896 56.100 -0.069 0.000 1.029 178 R CB -0.423 29.821 30.300 -0.094 0.000 0.972 178 R HN 0.099 nan 8.270 nan 0.000 0.493 179 D N 0.910 121.275 120.400 -0.060 0.000 2.581 179 D HA -0.006 4.633 4.640 -0.001 0.000 0.238 179 D C 1.100 177.365 176.300 -0.058 0.000 1.145 179 D CA 1.649 55.614 54.000 -0.058 0.000 0.866 179 D CB 0.286 41.071 40.800 -0.025 0.000 1.151 179 D HN 0.461 nan 8.370 nan 0.000 0.500 180 G N 2.797 111.551 108.800 -0.077 0.000 2.184 180 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.264 180 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.264 180 G C 1.076 175.958 174.900 -0.031 0.000 0.975 180 G CA 1.195 46.268 45.100 -0.045 0.000 0.642 180 G HN 0.738 nan 8.290 nan 0.000 0.536 181 T N -2.426 112.089 114.554 -0.065 0.000 3.067 181 T HA 0.406 4.756 4.350 -0.001 0.000 0.257 181 T C 2.526 177.191 174.700 -0.059 0.000 1.105 181 T CA 1.605 63.673 62.100 -0.053 0.000 1.104 181 T CB 0.122 68.951 68.868 -0.066 0.000 0.925 181 T HN 2.161 nan 8.240 nan 0.000 0.498 182 G N 1.449 110.187 108.800 -0.102 0.000 2.166 182 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 182 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 182 G C 0.651 175.506 174.900 -0.075 0.000 0.986 182 G CA 0.555 45.602 45.100 -0.089 0.000 0.683 182 G HN 0.581 nan 8.290 nan 0.000 0.527 183 L N 0.119 121.252 121.223 -0.150 0.000 2.558 183 L HA 0.471 4.810 4.340 -0.001 0.000 0.225 183 L C 1.493 178.110 176.870 -0.421 0.000 1.128 183 L CA 0.701 55.451 54.840 -0.150 0.000 0.868 183 L CB -0.166 41.819 42.059 -0.124 0.000 1.006 183 L HN 1.027 nan 8.230 nan 0.000 0.454 184 G N -1.667 106.643 108.800 -0.818 0.000 2.465 184 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.681 184 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.681 184 G C -0.975 173.544 174.900 -0.634 0.000 1.340 184 G CA -1.062 43.257 45.100 -1.302 0.000 0.884 184 G HN -0.147 nan 8.290 nan 0.000 0.650 185 Y N 0.356 120.411 120.300 -0.407 0.000 2.459 185 Y HA 0.313 4.863 4.550 -0.001 0.000 0.349 185 Y C 1.263 177.062 175.900 -0.169 0.000 1.266 185 Y CA 0.772 58.744 58.100 -0.213 0.000 1.483 185 Y CB 0.605 38.980 38.460 -0.142 0.000 1.362 185 Y HN 0.506 nan 8.280 nan 0.000 0.628 186 D N 1.441 121.877 120.400 0.059 0.000 2.422 186 D HA 0.079 4.718 4.640 -0.001 0.000 0.227 186 D C 0.857 177.146 176.300 -0.019 0.000 1.190 186 D CA -0.074 53.929 54.000 0.004 0.000 0.905 186 D CB 0.730 41.536 40.800 0.010 0.000 1.034 186 D HN 0.458 nan 8.370 nan 0.000 0.507 187 V N 2.098 122.003 119.914 -0.014 0.000 2.809 187 V HA -0.103 4.017 4.120 -0.001 0.000 0.256 187 V C 1.910 177.971 176.094 -0.055 0.000 1.080 187 V CA 1.353 63.635 62.300 -0.030 0.000 1.102 187 V CB -0.410 31.409 31.823 -0.007 0.000 0.705 187 V HN 0.319 nan 8.190 nan 0.000 0.475 188 E N 1.010 121.180 120.200 -0.050 0.000 2.072 188 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 188 E C 1.877 178.383 176.600 -0.156 0.000 0.985 188 E CA 1.749 58.122 56.400 -0.044 0.000 0.801 188 E CB -0.487 29.223 29.700 0.015 0.000 0.750 188 E HN 0.597 nan 8.360 nan 0.000 0.452 189 L N 0.375 121.374 121.223 -0.374 0.000 2.017 189 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 189 L C 2.170 178.861 176.870 -0.299 0.000 1.073 189 L CA 1.737 56.158 54.840 -0.698 0.000 0.745 189 L CB -0.587 41.040 42.059 -0.721 0.000 0.894 189 L HN 0.274 nan 8.230 nan 0.000 0.432 190 I N -0.551 119.908 120.570 -0.185 0.000 2.163 190 I HA -0.332 3.838 4.170 -0.001 0.000 0.243 190 I C 2.788 178.847 176.117 -0.096 0.000 1.085 190 I CA 1.700 62.926 61.300 -0.124 0.000 1.347 190 I CB -0.456 37.474 38.000 -0.117 0.000 1.044 190 I HN 0.333 nan 8.210 nan 0.000 0.408 191 R N 1.118 121.569 120.500 -0.082 0.000 2.094 191 R HA -0.206 4.133 4.340 -0.001 0.000 0.239 191 R C 2.522 178.803 176.300 -0.031 0.000 1.137 191 R CA 1.781 57.852 56.100 -0.049 0.000 0.943 191 R CB -0.177 30.104 30.300 -0.032 0.000 0.850 191 R HN 0.271 nan 8.270 nan 0.000 0.433 192 R N -0.381 120.102 120.500 -0.028 0.000 2.081 192 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 192 R C 2.317 178.622 176.300 0.008 0.000 1.131 192 R CA 1.618 57.727 56.100 0.015 0.000 0.960 192 R CB -0.259 30.080 30.300 0.065 0.000 0.856 192 R HN 0.145 nan 8.270 nan 0.000 0.436 193 V N 0.698 120.598 119.914 -0.024 0.000 2.323 193 V HA -0.177 3.942 4.120 -0.001 0.000 0.244 193 V C 2.392 178.473 176.094 -0.020 0.000 1.041 193 V CA 1.852 64.144 62.300 -0.013 0.000 1.025 193 V CB -0.563 31.244 31.823 -0.027 0.000 0.656 193 V HN 0.397 nan 8.190 nan 0.000 0.451 194 A N -0.157 122.642 122.820 -0.034 0.000 1.933 194 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 194 A C 1.933 179.504 177.584 -0.022 0.000 1.175 194 A CA 2.051 54.068 52.037 -0.034 0.000 0.628 194 A CB -0.641 18.331 19.000 -0.045 0.000 0.814 194 A HN 0.523 nan 8.150 nan 0.000 0.444 195 D N -0.444 119.947 120.400 -0.014 0.000 2.263 195 D HA -0.046 4.593 4.640 -0.001 0.000 0.208 195 D C 2.058 178.358 176.300 -0.000 0.000 0.971 195 D CA 1.268 55.265 54.000 -0.004 0.000 0.867 195 D CB -0.115 40.688 40.800 0.005 0.000 0.929 195 D HN 0.363 nan 8.370 nan 0.000 0.492 196 S N -0.687 115.014 115.700 0.001 0.000 2.436 196 S HA 0.024 4.494 4.470 -0.001 0.000 0.228 196 S C 0.929 175.524 174.600 -0.007 0.000 1.014 196 S CA 0.170 58.372 58.200 0.004 0.000 0.950 196 S CB 0.441 63.649 63.200 0.013 0.000 0.784 196 S HN 0.213 nan 8.310 nan 0.000 0.504 197 V N -1.381 118.523 119.914 -0.016 0.000 3.074 197 V HA 0.599 4.719 4.120 -0.001 0.000 0.314 197 V C 0.261 176.340 176.094 -0.024 0.000 1.117 197 V CA -1.057 61.228 62.300 -0.025 0.000 1.014 197 V CB 1.865 33.665 31.823 -0.038 0.000 1.057 197 V HN -0.069 nan 8.190 nan 0.000 0.438 198 R N 0.707 121.192 120.500 -0.025 0.000 2.265 198 R HA 0.404 4.744 4.340 -0.001 0.000 0.194 198 R C 0.704 176.989 176.300 -0.025 0.000 0.931 198 R CA 0.428 56.514 56.100 -0.023 0.000 1.032 198 R CB 0.195 30.483 30.300 -0.020 0.000 0.980 198 R HN 0.860 nan 8.270 nan 0.000 0.497 199 I N 0.583 121.135 120.570 -0.030 0.000 2.779 199 I HA 0.257 4.427 4.170 -0.001 0.000 0.285 199 I C -2.248 173.852 176.117 -0.030 0.000 1.134 199 I CA -2.511 58.771 61.300 -0.029 0.000 1.398 199 I CB -0.058 37.921 38.000 -0.035 0.000 1.404 199 I HN -0.293 nan 8.210 nan 0.000 0.587 200 P HA 0.116 nan 4.420 nan 0.000 0.268 200 P C -0.692 176.589 177.300 -0.031 0.000 1.205 200 P CA -0.114 62.970 63.100 -0.027 0.000 0.771 200 P CB 0.831 32.519 31.700 -0.020 0.000 0.858 201 V N 4.857 124.748 119.914 -0.037 0.000 2.448 201 V HA 0.326 4.446 4.120 -0.001 0.000 0.295 201 V C 0.447 176.514 176.094 -0.045 0.000 1.025 201 V CA -0.588 61.688 62.300 -0.041 0.000 0.859 201 V CB 1.356 33.150 31.823 -0.050 0.000 0.988 201 V HN 0.369 nan 8.190 nan 0.000 0.431 202 I N 4.385 124.936 120.570 -0.032 0.000 2.325 202 I HA 0.538 4.708 4.170 -0.001 0.000 0.291 202 I C 0.702 176.797 176.117 -0.037 0.000 1.019 202 I CA -0.137 61.146 61.300 -0.028 0.000 1.302 202 I CB 1.414 39.414 38.000 0.001 0.000 1.401 202 I HN 0.677 nan 8.210 nan 0.000 0.485 203 A N 5.166 127.930 122.820 -0.094 0.000 2.328 203 A HA 0.615 4.935 4.320 -0.001 0.000 0.284 203 A C -0.089 177.518 177.584 0.039 0.000 1.160 203 A CA -0.203 51.754 52.037 -0.135 0.000 0.818 203 A CB 0.887 19.629 19.000 -0.429 0.000 1.087 203 A HN 0.627 nan 8.150 nan 0.000 0.504 204 S N 1.315 117.123 115.700 0.181 0.000 2.536 204 S HA 0.764 5.233 4.470 -0.001 0.000 0.287 204 S C -0.300 174.442 174.600 0.236 0.000 1.101 204 S CA 0.393 58.757 58.200 0.274 0.000 0.950 204 S CB 1.298 64.579 63.200 0.135 0.000 1.056 204 S HN 2.602 nan 8.310 nan 0.000 0.481 205 G N 1.481 110.345 108.800 0.106 0.000 3.380 205 G HA2 0.441 4.400 3.960 -0.001 0.000 0.685 205 G HA3 0.441 4.400 3.960 -0.001 0.000 0.685 205 G C 0.723 175.464 174.900 -0.265 0.000 1.136 205 G CA 0.224 45.289 45.100 -0.057 0.000 1.011 205 G HN 2.075 nan 8.290 nan 0.000 0.471 206 G N -0.026 108.543 108.800 -0.385 0.000 2.255 206 G HA2 0.336 4.295 3.960 -0.001 0.000 0.196 206 G HA3 0.336 4.295 3.960 -0.001 0.000 0.196 206 G C 1.078 175.578 174.900 -0.666 0.000 0.998 206 G CA 1.111 45.921 45.100 -0.484 0.000 0.656 206 G HN 2.543 nan 8.290 nan 0.000 0.490 207 A N 0.641 122.919 122.820 -0.903 0.000 2.548 207 A HA 0.573 4.892 4.320 -0.001 0.000 0.247 207 A C 1.490 178.872 177.584 -0.338 0.000 1.067 207 A CA 1.754 53.327 52.037 -0.773 0.000 0.757 207 A CB 0.396 18.931 19.000 -0.774 0.000 0.996 207 A HN 1.715 nan 8.150 nan 0.000 0.504 208 G N 2.158 110.949 108.800 -0.015 0.000 2.626 208 G HA2 0.366 4.326 3.960 -0.001 0.000 0.193 208 G HA3 0.366 4.326 3.960 -0.001 0.000 0.193 208 G C 0.392 175.183 174.900 -0.181 0.000 1.195 208 G CA 0.311 45.383 45.100 -0.047 0.000 0.864 208 G HN 1.020 nan 8.290 nan 0.000 0.790 209 R N -1.371 118.871 120.500 -0.429 0.000 2.752 209 R HA 0.569 4.908 4.340 -0.001 0.000 0.271 209 R C 0.033 176.027 176.300 -0.509 0.000 1.026 209 R CA -0.617 55.208 56.100 -0.458 0.000 0.901 209 R CB 1.336 31.350 30.300 -0.477 0.000 1.243 209 R HN -0.097 nan 8.270 nan 0.000 0.463 210 V N 1.177 120.883 119.914 -0.346 0.000 2.490 210 V HA -0.201 3.919 4.120 -0.001 0.000 0.250 210 V C 1.501 177.427 176.094 -0.279 0.000 1.061 210 V CA 2.373 64.523 62.300 -0.249 0.000 1.064 210 V CB -0.544 30.996 31.823 -0.471 0.000 0.670 210 V HN 0.841 nan 8.190 nan 0.000 0.461 211 E N -0.751 119.228 120.200 -0.369 0.000 2.160 211 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 211 E C 2.111 178.775 176.600 0.106 0.000 0.991 211 E CA 1.554 57.927 56.400 -0.046 0.000 0.810 211 E CB -0.314 29.347 29.700 -0.065 0.000 0.742 211 E HN 0.703 nan 8.360 nan 0.000 0.466 212 H N -0.661 118.347 119.070 -0.102 0.000 2.421 212 H HA -0.099 4.457 4.556 -0.001 0.000 0.298 212 H C 1.792 177.150 175.328 0.050 0.000 1.087 212 H CA 1.040 57.032 56.048 -0.093 0.000 1.330 212 H CB -0.503 29.047 29.762 -0.352 0.000 1.388 212 H HN 0.274 nan 8.280 nan 0.000 0.526 213 F N -0.662 119.503 119.950 0.359 0.000 2.146 213 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 213 F C 2.629 178.549 175.800 0.201 0.000 1.096 213 F CA 0.994 59.160 58.000 0.277 0.000 1.275 213 F CB -0.609 38.532 39.000 0.235 0.000 1.008 213 F HN 0.095 nan 8.300 nan 0.000 0.480 214 Y N 1.363 121.881 120.300 0.363 0.000 2.181 214 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 214 Y C 2.171 178.165 175.900 0.156 0.000 1.146 214 Y CA 1.786 60.038 58.100 0.253 0.000 1.164 214 Y CB -0.475 38.164 38.460 0.298 0.000 0.982 214 Y HN 0.073 nan 8.280 nan 0.000 0.515 215 E N 0.117 120.479 120.200 0.270 0.000 2.110 215 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 215 E C 2.330 178.928 176.600 -0.003 0.000 0.988 215 E CA 1.123 57.614 56.400 0.151 0.000 0.804 215 E CB -0.325 29.511 29.700 0.227 0.000 0.745 215 E HN 0.595 nan 8.360 nan 0.000 0.458 216 A N 1.280 124.087 122.820 -0.022 0.000 1.898 216 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 216 A C 2.372 179.852 177.584 -0.174 0.000 1.181 216 A CA 1.585 53.515 52.037 -0.179 0.000 0.620 216 A CB -0.651 18.061 19.000 -0.480 0.000 0.819 216 A HN 0.298 nan 8.150 nan 0.000 0.442 217 A N -0.021 122.695 122.820 -0.174 0.000 1.877 217 A HA 0.157 4.476 4.320 -0.001 0.000 0.216 217 A C 2.493 179.936 177.584 -0.235 0.000 1.186 217 A CA 2.065 53.981 52.037 -0.203 0.000 0.620 217 A CB -1.062 17.798 19.000 -0.233 0.000 0.822 217 A HN 1.108 nan 8.150 nan 0.000 0.443 218 A N -0.447 122.172 122.820 -0.335 0.000 2.019 218 A HA 0.197 4.517 4.320 -0.001 0.000 0.219 218 A C 2.262 179.779 177.584 -0.112 0.000 1.164 218 A CA 1.850 53.748 52.037 -0.231 0.000 0.644 218 A CB -0.687 18.194 19.000 -0.198 0.000 0.805 218 A HN 1.079 nan 8.150 nan 0.000 0.449 219 A N -2.261 120.497 122.820 -0.103 0.000 2.208 219 A HA 0.424 4.743 4.320 -0.001 0.000 0.209 219 A C 1.691 179.230 177.584 -0.075 0.000 1.161 219 A CA 1.301 53.295 52.037 -0.072 0.000 0.782 219 A CB -0.492 18.465 19.000 -0.070 0.000 0.816 219 A HN 1.750 nan 8.150 nan 0.000 0.477 220 G N -2.377 106.369 108.800 -0.089 0.000 2.205 220 G HA2 0.204 4.163 3.960 -0.001 0.000 0.180 220 G HA3 0.204 4.163 3.960 -0.001 0.000 0.180 220 G C 0.392 175.244 174.900 -0.080 0.000 1.004 220 G CA 0.018 45.075 45.100 -0.072 0.000 0.670 220 G HN 1.406 nan 8.290 nan 0.000 0.496 221 A N 0.380 123.135 122.820 -0.108 0.000 2.483 221 A HA 0.529 4.848 4.320 -0.001 0.000 0.238 221 A C 1.056 178.590 177.584 -0.082 0.000 1.070 221 A CA 0.938 52.908 52.037 -0.111 0.000 0.770 221 A CB 0.275 19.171 19.000 -0.173 0.000 1.008 221 A HN 0.250 nan 8.150 nan 0.000 0.497 222 D N 0.336 120.698 120.400 -0.063 0.000 2.355 222 D HA 0.332 4.972 4.640 -0.001 0.000 0.206 222 D C 0.505 176.783 176.300 -0.038 0.000 1.010 222 D CA 1.368 55.342 54.000 -0.044 0.000 0.875 222 D CB 0.443 41.223 40.800 -0.034 0.000 0.966 222 D HN 0.683 nan 8.370 nan 0.000 0.512 223 A N 0.705 123.498 122.820 -0.046 0.000 2.606 223 A HA 0.538 4.857 4.320 -0.001 0.000 0.293 223 A C -1.059 176.504 177.584 -0.036 0.000 1.082 223 A CA -0.717 51.303 52.037 -0.029 0.000 0.685 223 A CB 1.780 20.771 19.000 -0.015 0.000 1.284 223 A HN -0.052 nan 8.150 nan 0.000 0.408 224 V N -0.532 119.390 119.914 0.013 0.000 2.540 224 V HA 0.849 4.969 4.120 -0.001 0.000 0.302 224 V C -0.734 175.465 176.094 0.176 0.000 1.035 224 V CA -0.771 61.578 62.300 0.082 0.000 0.873 224 V CB 1.094 33.080 31.823 0.272 0.000 0.992 224 V HN 1.066 nan 8.190 nan 0.000 0.428 225 L N 4.035 125.395 121.223 0.228 0.000 2.334 225 L HA 1.032 5.371 4.340 -0.001 0.000 0.276 225 L C 0.052 177.097 176.870 0.292 0.000 1.014 225 L CA -0.130 54.841 54.840 0.218 0.000 0.815 225 L CB 1.487 43.631 42.059 0.141 0.000 1.268 225 L HN 1.257 nan 8.230 nan 0.000 0.428 226 A N 3.038 125.993 122.820 0.226 0.000 2.574 226 A HA 0.844 5.163 4.320 -0.001 0.000 0.297 226 A C -0.560 176.992 177.584 -0.053 0.000 1.062 226 A CA 0.116 52.188 52.037 0.058 0.000 0.686 226 A CB 1.343 20.297 19.000 -0.077 0.000 1.285 226 A HN 1.034 nan 8.150 nan 0.000 0.403 227 A N 0.350 123.031 122.820 -0.233 0.000 2.080 227 A HA 0.387 4.707 4.320 -0.001 0.000 0.211 227 A C 1.998 179.137 177.584 -0.742 0.000 1.708 227 A CA 1.474 53.192 52.037 -0.532 0.000 0.825 227 A CB -0.958 17.907 19.000 -0.225 0.000 1.261 227 A HN 1.061 nan 8.150 nan 0.000 0.573 228 S N 0.504 115.922 115.700 -0.469 0.000 2.359 228 S HA -0.230 4.239 4.470 -0.001 0.000 0.223 228 S C 1.945 176.301 174.600 -0.406 0.000 1.039 228 S CA 1.787 59.656 58.200 -0.552 0.000 1.042 228 S CB -0.732 62.331 63.200 -0.228 0.000 0.915 228 S HN 0.486 nan 8.310 nan 0.000 0.439 229 L N -0.021 121.033 121.223 -0.282 0.000 2.083 229 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 229 L C 2.016 178.828 176.870 -0.096 0.000 1.083 229 L CA 1.585 56.316 54.840 -0.182 0.000 0.752 229 L CB -0.240 41.629 42.059 -0.317 0.000 0.899 229 L HN 0.170 nan 8.230 nan 0.000 0.433 230 F N -0.512 119.405 119.950 -0.055 0.000 2.149 230 F HA -0.115 4.412 4.527 -0.001 0.000 0.294 230 F C 2.654 178.609 175.800 0.257 0.000 1.095 230 F CA 1.079 59.114 58.000 0.059 0.000 1.276 230 F CB -1.063 37.850 39.000 -0.144 0.000 1.023 230 F HN 0.167 nan 8.300 nan 0.000 0.480 231 H N -1.449 117.764 119.070 0.239 0.000 2.423 231 H HA -0.061 4.494 4.556 -0.001 0.000 0.297 231 H C 1.734 177.148 175.328 0.143 0.000 1.075 231 H CA 0.744 56.876 56.048 0.140 0.000 1.342 231 H CB -0.818 28.904 29.762 -0.067 0.000 1.395 231 H HN 0.131 nan 8.280 nan 0.000 0.530 232 F N 0.806 120.906 119.950 0.249 0.000 2.811 232 F HA 0.140 4.667 4.527 -0.001 0.000 0.301 232 F C 0.686 176.569 175.800 0.138 0.000 1.151 232 F CA -0.155 57.937 58.000 0.153 0.000 1.412 232 F CB 0.033 39.086 39.000 0.088 0.000 1.113 232 F HN -0.083 nan 8.300 nan 0.000 0.579 233 R N -0.891 119.817 120.500 0.346 0.000 3.516 233 R HA -0.173 4.166 4.340 -0.001 0.000 0.271 233 R C 1.166 177.591 176.300 0.210 0.000 1.098 233 R CA 0.595 56.855 56.100 0.267 0.000 0.732 233 R CB -2.698 27.725 30.300 0.204 0.000 1.152 233 R HN 0.231 nan 8.270 nan 0.000 0.455 234 V N -0.582 119.454 119.914 0.203 0.000 2.343 234 V HA -0.092 4.028 4.120 -0.001 0.000 0.247 234 V C 1.517 177.682 176.094 0.119 0.000 1.051 234 V CA 1.940 64.317 62.300 0.128 0.000 1.036 234 V CB -0.134 31.743 31.823 0.091 0.000 0.654 234 V HN 0.310 nan 8.190 nan 0.000 0.451 235 L N -1.105 120.220 121.223 0.171 0.000 2.415 235 L HA 0.494 4.834 4.340 -0.001 0.000 0.256 235 L C -0.237 176.813 176.870 0.301 0.000 1.010 235 L CA -0.433 54.522 54.840 0.192 0.000 0.826 235 L CB 2.337 44.505 42.059 0.181 0.000 1.405 235 L HN 0.109 nan 8.230 nan 0.000 0.410 236 S N -0.149 115.692 115.700 0.234 0.000 2.672 236 S HA 0.484 4.954 4.470 -0.001 0.000 0.276 236 S C 1.022 175.739 174.600 0.195 0.000 1.207 236 S CA -0.729 57.604 58.200 0.221 0.000 1.002 236 S CB 1.237 64.515 63.200 0.130 0.000 0.998 236 S HN 0.568 nan 8.310 nan 0.000 0.542 237 I N 1.059 121.639 120.570 0.017 0.000 2.335 237 I HA -0.200 3.969 4.170 -0.001 0.000 0.251 237 I C 2.760 178.871 176.117 -0.010 0.000 1.129 237 I CA 1.594 62.826 61.300 -0.114 0.000 1.402 237 I CB -0.724 37.076 38.000 -0.333 0.000 1.069 237 I HN 0.876 nan 8.210 nan 0.000 0.424 238 A N 0.019 122.851 122.820 0.019 0.000 1.930 238 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 238 A C 2.245 179.867 177.584 0.064 0.000 1.175 238 A CA 1.368 53.424 52.037 0.032 0.000 0.627 238 A CB -0.492 18.527 19.000 0.032 0.000 0.815 238 A HN 0.450 nan 8.150 nan 0.000 0.443 239 Q N -0.541 119.312 119.800 0.088 0.000 2.119 239 Q HA -0.100 4.240 4.340 -0.001 0.000 0.201 239 Q C 2.122 178.207 176.000 0.141 0.000 0.972 239 Q CA 1.516 57.385 55.803 0.110 0.000 0.847 239 Q CB -0.316 28.488 28.738 0.110 0.000 0.903 239 Q HN 0.487 nan 8.270 nan 0.000 0.433 240 V N 1.282 121.277 119.914 0.134 0.000 2.295 240 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 240 V C 2.065 178.248 176.094 0.148 0.000 1.049 240 V CA 1.833 64.214 62.300 0.135 0.000 1.024 240 V CB -0.400 31.421 31.823 -0.003 0.000 0.648 240 V HN 0.300 nan 8.190 nan 0.000 0.447 241 K N -0.373 120.072 120.400 0.075 0.000 2.063 241 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 241 K C 2.385 179.040 176.600 0.091 0.000 1.048 241 K CA 1.435 57.760 56.287 0.064 0.000 0.928 241 K CB -0.255 32.257 32.500 0.020 0.000 0.713 241 K HN 0.381 nan 8.250 nan 0.000 0.442 242 R N -0.329 120.230 120.500 0.100 0.000 2.081 242 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 242 R C 2.317 178.689 176.300 0.120 0.000 1.131 242 R CA 1.640 57.795 56.100 0.092 0.000 0.960 242 R CB -0.435 29.918 30.300 0.088 0.000 0.856 242 R HN 0.312 nan 8.270 nan 0.000 0.436 243 Y N 1.573 121.907 120.300 0.056 0.000 2.145 243 Y HA -0.175 4.375 4.550 -0.001 0.000 0.286 243 Y C 1.993 177.941 175.900 0.081 0.000 1.145 243 Y CA 1.457 59.596 58.100 0.064 0.000 1.148 243 Y CB -0.267 38.247 38.460 0.091 0.000 0.981 243 Y HN -0.073 nan 8.280 nan 0.000 0.507 244 L N 0.410 121.737 121.223 0.174 0.000 2.046 244 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 244 L C 2.618 179.497 176.870 0.015 0.000 1.077 244 L CA 1.933 56.839 54.840 0.110 0.000 0.747 244 L CB -0.640 41.533 42.059 0.190 0.000 0.896 244 L HN 0.154 nan 8.230 nan 0.000 0.432 245 K N 0.165 120.577 120.400 0.020 0.000 2.063 245 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 245 K C 2.178 178.757 176.600 -0.036 0.000 1.048 245 K CA 1.520 57.808 56.287 0.002 0.000 0.928 245 K CB -0.087 32.420 32.500 0.011 0.000 0.713 245 K HN 0.152 nan 8.250 nan 0.000 0.442 246 E N 0.886 121.042 120.200 -0.073 0.000 2.209 246 E HA -0.177 4.173 4.350 -0.001 0.000 0.196 246 E C 1.338 177.848 176.600 -0.151 0.000 0.993 246 E CA 1.071 57.408 56.400 -0.106 0.000 0.819 246 E CB 0.148 29.776 29.700 -0.119 0.000 0.745 246 E HN 0.308 nan 8.360 nan 0.000 0.477 247 R N -1.053 119.325 120.500 -0.203 0.000 2.334 247 R HA 0.081 4.420 4.340 -0.001 0.000 0.220 247 R C 1.020 177.310 176.300 -0.018 0.000 0.917 247 R CA 0.536 56.525 56.100 -0.186 0.000 1.073 247 R CB 0.359 30.453 30.300 -0.344 0.000 1.056 247 R HN 0.222 nan 8.270 nan 0.000 0.506 248 G N 0.825 109.617 108.800 -0.013 0.000 2.132 248 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.234 248 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.234 248 G C 0.087 175.009 174.900 0.037 0.000 0.989 248 G CA -0.077 45.029 45.100 0.010 0.000 0.676 248 G HN 0.143 nan 8.290 nan 0.000 0.522 249 V N 0.592 120.540 119.914 0.058 0.000 2.465 249 V HA 0.500 4.619 4.120 -0.001 0.000 0.279 249 V C 0.690 176.803 176.094 0.031 0.000 1.045 249 V CA -0.472 61.858 62.300 0.050 0.000 0.938 249 V CB 1.712 33.583 31.823 0.079 0.000 0.986 249 V HN 0.437 nan 8.190 nan 0.000 0.467 250 E N 4.731 124.945 120.200 0.022 0.000 2.220 250 E HA 0.387 4.736 4.350 -0.001 0.000 0.272 250 E C -0.557 176.051 176.600 0.014 0.000 1.099 250 E CA -0.082 56.329 56.400 0.018 0.000 0.907 250 E CB 0.685 30.396 29.700 0.019 0.000 1.022 250 E HN 0.602 nan 8.360 nan 0.000 0.428 251 V N 2.027 121.949 119.914 0.013 0.000 3.040 251 V HA 0.586 4.706 4.120 -0.001 0.000 0.312 251 V C -0.290 175.806 176.094 0.003 0.000 1.115 251 V CA -1.317 60.988 62.300 0.007 0.000 0.998 251 V CB 1.858 33.688 31.823 0.012 0.000 1.042 251 V HN 0.644 nan 8.190 nan 0.000 0.433 252 R N 2.426 122.924 120.500 -0.004 0.000 2.242 252 R HA 0.473 4.812 4.340 -0.001 0.000 0.334 252 R C -0.889 175.409 176.300 -0.004 0.000 1.071 252 R CA -0.409 55.688 56.100 -0.005 0.000 0.922 252 R CB 0.294 30.589 30.300 -0.009 0.000 1.023 252 R HN 0.752 nan 8.270 nan 0.000 0.458 253 I N 0.000 120.570 120.570 0.000 0.000 2.984 253 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 253 I CA 0.000 61.301 61.300 0.002 0.000 1.566 253 I CB 0.000 38.004 38.000 0.007 0.000 1.214 253 I HN 0.000 nan 8.210 nan 0.000 0.494