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 2woc_1_B DATA FIRST_RESID 3 DATA SEQUENCE GPSVHDRALG AFLGLAVGDA LGATVEFMTK GEIAQQYGIH RKMTGGGWLR DATA SEQUENCE LKPGQITDDT EMSLALGRSL AAKGTLDVAD ICEEFALWLK SRPVDVGNTC DATA SEQUENCE RRGIRRYMHE GTTTAPYSEG DAGNGAAMRC LPAALATLGH PADLEPWVLA DATA SEQUENCE QARITHNHPL SDAACLTLGR MVHHLIGGRG MKACREEANR LVHQHRDFHF DATA SEQUENCE EPYKGQSSAY IVDTMQTVLH YYFVTDTFKS CLIQTVNQGG DADTTGALAG DATA SEQUENCE MLAGATYGVD DIPSGWLSKL DMKVEREIRR QVDALLALAG L 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 3 G C 0.000 174.919 174.900 0.032 0.000 0.946 3 G CA 0.000 45.119 45.100 0.032 0.000 0.502 4 P HA 0.377 nan 4.420 nan 0.000 0.268 4 P C 0.569 177.890 177.300 0.035 0.000 1.205 4 P CA -0.267 62.857 63.100 0.040 0.000 0.771 4 P CB 0.807 32.535 31.700 0.047 0.000 0.858 5 S N 0.556 116.281 115.700 0.042 0.000 2.589 5 S HA 0.045 4.517 4.470 0.003 0.000 0.265 5 S C 1.355 175.985 174.600 0.050 0.000 1.342 5 S CA -0.714 57.513 58.200 0.046 0.000 1.005 5 S CB 0.346 63.581 63.200 0.057 0.000 0.909 5 S HN 0.194 nan 8.310 nan 0.000 0.555 6 V N 1.497 121.439 119.914 0.045 0.000 2.324 6 V HA -0.234 3.888 4.120 0.003 0.000 0.250 6 V C 2.563 178.688 176.094 0.051 0.000 1.060 6 V CA 2.394 64.714 62.300 0.032 0.000 1.042 6 V CB -1.394 30.442 31.823 0.022 0.000 0.650 6 V HN 1.019 nan 8.190 nan 0.000 0.450 7 H N -0.234 118.837 119.070 0.001 0.000 2.389 7 H HA -0.145 4.413 4.556 0.003 0.000 0.299 7 H C 2.137 177.473 175.328 0.013 0.000 1.081 7 H CA 1.785 57.838 56.048 0.008 0.000 1.345 7 H CB 0.079 29.845 29.762 0.007 0.000 1.393 7 H HN 0.419 nan 8.280 nan 0.000 0.520 8 D N 0.221 120.681 120.400 0.100 0.000 2.144 8 D HA -0.096 4.546 4.640 0.003 0.000 0.199 8 D C 2.467 178.768 176.300 0.003 0.000 0.984 8 D CA 0.788 54.819 54.000 0.051 0.000 0.834 8 D CB -0.073 40.764 40.800 0.061 0.000 0.955 8 D HN 0.399 nan 8.370 nan 0.000 0.465 9 R N 0.497 120.997 120.500 -0.000 0.000 2.073 9 R HA 0.092 4.434 4.340 0.003 0.000 0.229 9 R C 2.298 178.579 176.300 -0.031 0.000 1.120 9 R CA 1.052 57.147 56.100 -0.009 0.000 0.967 9 R CB -0.204 30.090 30.300 -0.010 0.000 0.862 9 R HN 0.061 nan 8.270 nan 0.000 0.436 10 A N 1.262 124.044 122.820 -0.063 0.000 1.877 10 A HA -0.160 4.162 4.320 0.003 0.000 0.216 10 A C 2.079 179.631 177.584 -0.054 0.000 1.186 10 A CA 1.127 53.120 52.037 -0.074 0.000 0.620 10 A CB -0.484 18.452 19.000 -0.107 0.000 0.822 10 A HN 0.191 nan 8.150 nan 0.000 0.443 11 L N -0.079 121.060 121.223 -0.140 0.000 2.056 11 L HA 0.007 4.349 4.340 0.003 0.000 0.207 11 L C 2.513 179.377 176.870 -0.010 0.000 1.078 11 L CA 2.006 56.787 54.840 -0.098 0.000 0.749 11 L CB -0.911 41.038 42.059 -0.183 0.000 0.901 11 L HN 0.347 nan 8.230 nan 0.000 0.433 12 G N -1.241 107.550 108.800 -0.015 0.000 2.440 12 G HA2 -0.280 3.682 3.960 0.003 0.000 0.218 12 G HA3 -0.280 3.682 3.960 0.003 0.000 0.218 12 G C 1.627 176.566 174.900 0.065 0.000 1.154 12 G CA 0.812 45.913 45.100 0.003 0.000 0.767 12 G HN 0.581 nan 8.290 nan 0.000 0.552 13 A N 0.054 122.908 122.820 0.057 0.000 1.877 13 A HA 0.075 4.397 4.320 0.003 0.000 0.216 13 A C 2.255 179.904 177.584 0.109 0.000 1.186 13 A CA 1.418 53.486 52.037 0.052 0.000 0.620 13 A CB -0.532 18.452 19.000 -0.027 0.000 0.822 13 A HN 0.408 nan 8.150 nan 0.000 0.443 14 F N -0.332 119.601 119.950 -0.028 0.000 2.149 14 F HA 0.007 4.536 4.527 0.003 0.000 0.294 14 F C 2.064 177.856 175.800 -0.014 0.000 1.095 14 F CA 0.656 58.640 58.000 -0.028 0.000 1.276 14 F CB 0.052 39.026 39.000 -0.044 0.000 1.023 14 F HN 0.098 nan 8.300 nan 0.000 0.480 15 L N -0.365 120.968 121.223 0.184 0.000 2.141 15 L HA -0.148 4.194 4.340 0.003 0.000 0.209 15 L C 2.698 179.632 176.870 0.107 0.000 1.094 15 L CA 1.182 56.065 54.840 0.071 0.000 0.763 15 L CB -1.207 40.849 42.059 -0.006 0.000 0.908 15 L HN 0.238 nan 8.230 nan 0.000 0.437 16 G N 0.200 109.088 108.800 0.147 0.000 2.418 16 G HA2 -0.277 3.685 3.960 0.003 0.000 0.217 16 G HA3 -0.277 3.685 3.960 0.003 0.000 0.217 16 G C 1.614 176.693 174.900 0.298 0.000 1.158 16 G CA 0.716 46.017 45.100 0.335 0.000 0.771 16 G HN 0.260 nan 8.290 nan 0.000 0.545 17 L N 1.069 122.407 121.223 0.191 0.000 2.012 17 L HA 0.047 4.389 4.340 0.003 0.000 0.210 17 L C 3.107 180.042 176.870 0.108 0.000 1.073 17 L CA 2.319 57.228 54.840 0.114 0.000 0.748 17 L CB -0.403 41.711 42.059 0.091 0.000 0.891 17 L HN 0.225 nan 8.230 nan 0.000 0.431 18 A N -1.112 121.793 122.820 0.140 0.000 1.902 18 A HA -0.147 4.175 4.320 0.003 0.000 0.217 18 A C 2.247 179.858 177.584 0.045 0.000 1.181 18 A CA 1.949 54.035 52.037 0.081 0.000 0.623 18 A CB -1.111 17.922 19.000 0.056 0.000 0.818 18 A HN 0.323 nan 8.150 nan 0.000 0.443 19 V N -0.148 119.812 119.914 0.076 0.000 2.343 19 V HA -0.170 3.952 4.120 0.003 0.000 0.247 19 V C 2.777 178.836 176.094 -0.059 0.000 1.051 19 V CA 1.963 64.287 62.300 0.041 0.000 1.036 19 V CB -1.289 30.640 31.823 0.176 0.000 0.654 19 V HN 0.622 nan 8.190 nan 0.000 0.451 20 G N -0.480 108.324 108.800 0.006 0.000 2.408 20 G HA2 -0.297 3.665 3.960 0.003 0.000 0.217 20 G HA3 -0.297 3.665 3.960 0.003 0.000 0.217 20 G C 1.343 176.188 174.900 -0.092 0.000 1.150 20 G CA 1.026 46.071 45.100 -0.091 0.000 0.776 20 G HN 0.544 nan 8.290 nan 0.000 0.542 21 D N 1.325 121.698 120.400 -0.044 0.000 2.088 21 D HA -0.068 4.575 4.640 0.003 0.000 0.191 21 D C 2.772 179.045 176.300 -0.044 0.000 0.992 21 D CA 1.750 55.732 54.000 -0.031 0.000 0.831 21 D CB -0.666 40.132 40.800 -0.004 0.000 0.973 21 D HN 0.203 nan 8.370 nan 0.000 0.447 22 A N 0.110 122.898 122.820 -0.052 0.000 1.917 22 A HA -0.159 4.163 4.320 0.003 0.000 0.219 22 A C 2.378 179.904 177.584 -0.096 0.000 1.182 22 A CA 1.761 53.760 52.037 -0.062 0.000 0.633 22 A CB -1.054 17.911 19.000 -0.058 0.000 0.819 22 A HN 0.399 nan 8.150 nan 0.000 0.448 23 L N -0.328 120.780 121.223 -0.192 0.000 2.056 23 L HA 0.003 4.345 4.340 0.003 0.000 0.207 23 L C 2.453 179.301 176.870 -0.035 0.000 1.078 23 L CA 2.176 56.872 54.840 -0.239 0.000 0.749 23 L CB -0.757 40.957 42.059 -0.575 0.000 0.901 23 L HN 0.325 nan 8.230 nan 0.000 0.433 24 G N -1.629 107.128 108.800 -0.072 0.000 2.430 24 G HA2 -0.137 3.825 3.960 0.003 0.000 0.216 24 G HA3 -0.137 3.825 3.960 0.003 0.000 0.216 24 G C 1.586 176.479 174.900 -0.011 0.000 1.146 24 G CA 0.525 45.605 45.100 -0.034 0.000 0.793 24 G HN 0.556 nan 8.290 nan 0.000 0.537 25 A N 0.482 123.300 122.820 -0.003 0.000 2.019 25 A HA -0.001 4.321 4.320 0.003 0.000 0.219 25 A C 2.462 180.060 177.584 0.023 0.000 1.164 25 A CA 2.270 54.321 52.037 0.024 0.000 0.644 25 A CB -0.786 18.214 19.000 -0.001 0.000 0.805 25 A HN 0.269 nan 8.150 nan 0.000 0.449 26 T N -0.310 114.231 114.554 -0.021 0.000 2.788 26 T HA -0.099 4.253 4.350 0.003 0.000 0.268 26 T C 1.568 176.212 174.700 -0.093 0.000 1.044 26 T CA 1.951 64.011 62.100 -0.065 0.000 1.139 26 T CB -0.374 68.409 68.868 -0.142 0.000 0.867 26 T HN 0.742 nan 8.240 nan 0.000 0.454 27 V N -0.819 118.992 119.914 -0.172 0.000 3.376 27 V HA 0.401 4.523 4.120 0.003 0.000 0.313 27 V C 0.383 176.505 176.094 0.047 0.000 1.393 27 V CA -0.586 61.638 62.300 -0.127 0.000 1.125 27 V CB -0.519 31.104 31.823 -0.334 0.000 1.037 27 V HN 0.282 nan 8.190 nan 0.000 0.440 28 E N 0.592 120.881 120.200 0.147 0.000 2.452 28 E HA 0.107 4.459 4.350 0.003 0.000 0.261 28 E C 0.047 176.848 176.600 0.334 0.000 0.987 28 E CA 0.236 56.775 56.400 0.232 0.000 0.926 28 E CB 0.033 29.987 29.700 0.423 0.000 0.934 28 E HN 0.460 nan 8.360 nan 0.000 0.452 29 F N 0.497 120.463 119.950 0.027 0.000 2.953 29 F HA -0.291 4.238 4.527 0.003 0.000 0.292 29 F C 0.153 175.926 175.800 -0.045 0.000 0.747 29 F CA 0.507 58.456 58.000 -0.085 0.000 1.222 29 F CB -1.235 37.574 39.000 -0.318 0.000 1.457 29 F HN 0.481 nan 8.300 nan 0.000 0.383 30 M N 0.064 119.739 119.600 0.125 0.000 2.472 30 M HA 0.400 4.882 4.480 0.003 0.000 0.331 30 M C 0.719 177.056 176.300 0.061 0.000 1.170 30 M CA -0.439 54.919 55.300 0.096 0.000 1.009 30 M CB 1.709 34.371 32.600 0.104 0.000 1.672 30 M HN 0.136 nan 8.290 nan 0.000 0.453 31 T N -1.701 112.888 114.554 0.058 0.000 2.868 31 T HA 0.233 4.585 4.350 0.003 0.000 0.292 31 T C 0.995 175.729 174.700 0.058 0.000 1.028 31 T CA -0.768 61.361 62.100 0.048 0.000 1.059 31 T CB 0.876 69.769 68.868 0.041 0.000 0.991 31 T HN 0.869 nan 8.240 nan 0.000 0.531 32 K N 0.999 121.434 120.400 0.059 0.000 2.113 32 K HA -0.080 4.243 4.320 0.003 0.000 0.208 32 K C 2.204 178.846 176.600 0.071 0.000 1.047 32 K CA 1.688 58.017 56.287 0.070 0.000 0.928 32 K CB -1.075 31.474 32.500 0.082 0.000 0.716 32 K HN 0.679 nan 8.250 nan 0.000 0.446 33 G N 1.275 110.111 108.800 0.060 0.000 2.402 33 G HA2 -0.224 3.738 3.960 0.003 0.000 0.216 33 G HA3 -0.224 3.738 3.960 0.003 0.000 0.216 33 G C 1.196 176.132 174.900 0.060 0.000 1.162 33 G CA 0.721 45.854 45.100 0.055 0.000 0.777 33 G HN 0.459 nan 8.290 nan 0.000 0.539 34 E N -0.048 120.189 120.200 0.063 0.000 2.110 34 E HA -0.054 4.298 4.350 0.003 0.000 0.193 34 E C 2.474 179.136 176.600 0.104 0.000 0.988 34 E CA 0.539 56.980 56.400 0.068 0.000 0.804 34 E CB -0.118 29.622 29.700 0.067 0.000 0.745 34 E HN 0.495 nan 8.360 nan 0.000 0.458 35 I N 0.917 121.566 120.570 0.130 0.000 2.252 35 I HA -0.224 3.948 4.170 0.003 0.000 0.245 35 I C 2.527 178.772 176.117 0.212 0.000 1.102 35 I CA 0.819 62.246 61.300 0.212 0.000 1.385 35 I CB -0.276 37.804 38.000 0.134 0.000 1.064 35 I HN 0.070 nan 8.210 nan 0.000 0.414 36 A N 0.169 123.070 122.820 0.134 0.000 1.933 36 A HA -0.243 4.079 4.320 0.003 0.000 0.218 36 A C 2.267 179.904 177.584 0.089 0.000 1.175 36 A CA 1.541 53.645 52.037 0.112 0.000 0.628 36 A CB -0.510 18.541 19.000 0.084 0.000 0.814 36 A HN 0.478 nan 8.150 nan 0.000 0.444 37 Q N -1.385 118.455 119.800 0.067 0.000 2.083 37 Q HA -0.171 4.171 4.340 0.003 0.000 0.198 37 Q C 2.303 178.300 176.000 -0.006 0.000 0.969 37 Q CA 1.585 57.407 55.803 0.031 0.000 0.838 37 Q CB -0.092 28.659 28.738 0.022 0.000 0.900 37 Q HN 0.815 nan 8.270 nan 0.000 0.436 38 Q N -1.020 118.764 119.800 -0.027 0.000 2.123 38 Q HA -0.091 4.251 4.340 0.003 0.000 0.196 38 Q C 0.839 176.632 176.000 -0.345 0.000 0.958 38 Q CA 1.130 56.802 55.803 -0.218 0.000 0.841 38 Q CB 0.374 28.936 28.738 -0.294 0.000 0.915 38 Q HN 0.371 nan 8.270 nan 0.000 0.455 39 Y N -2.323 118.009 120.300 0.052 0.000 2.535 39 Y HA 0.294 4.846 4.550 0.003 0.000 0.264 39 Y C 1.399 177.346 175.900 0.078 0.000 1.087 39 Y CA 0.338 58.486 58.100 0.080 0.000 1.285 39 Y CB 0.931 39.463 38.460 0.120 0.000 1.200 39 Y HN 0.240 nan 8.280 nan 0.000 0.514 40 G N 1.501 110.422 108.800 0.201 0.000 4.269 40 G HA2 -0.323 3.639 3.960 0.003 0.000 0.290 40 G HA3 -0.323 3.639 3.960 0.003 0.000 0.290 40 G C -0.119 174.875 174.900 0.158 0.000 1.570 40 G CA 0.165 45.350 45.100 0.143 0.000 1.072 40 G HN 0.112 nan 8.290 nan 0.000 0.681 41 I N 1.452 122.117 120.570 0.159 0.000 2.389 41 I HA 0.411 4.583 4.170 0.003 0.000 0.288 41 I C -0.073 176.147 176.117 0.171 0.000 0.999 41 I CA -0.876 60.508 61.300 0.140 0.000 1.129 41 I CB 1.851 39.905 38.000 0.089 0.000 1.288 41 I HN 0.544 nan 8.210 nan 0.000 0.444 42 H N 7.187 126.270 119.070 0.021 0.000 2.955 42 H HA 0.255 4.813 4.556 0.003 0.000 0.290 42 H C 0.606 175.920 175.328 -0.024 0.000 1.047 42 H CA 0.103 56.087 56.048 -0.105 0.000 1.484 42 H CB 0.469 30.022 29.762 -0.349 0.000 1.501 42 H HN 0.603 nan 8.280 nan 0.000 0.521 43 R N 2.509 122.840 120.500 -0.282 0.000 2.526 43 R HA 0.270 4.612 4.340 0.003 0.000 0.346 43 R C -0.625 175.763 176.300 0.145 0.000 0.926 43 R CA -0.512 55.572 56.100 -0.026 0.000 1.147 43 R CB 0.479 30.852 30.300 0.122 0.000 1.629 43 R HN 0.274 nan 8.270 nan 0.000 0.516 44 K N 1.115 121.465 120.400 -0.083 0.000 2.318 44 K HA 0.433 4.755 4.320 0.003 0.000 0.249 44 K C -0.409 176.181 176.600 -0.017 0.000 0.942 44 K CA -1.096 55.255 56.287 0.107 0.000 0.808 44 K CB 1.960 34.535 32.500 0.126 0.000 1.189 44 K HN -0.129 nan 8.250 nan 0.000 0.428 45 M N 3.049 122.689 119.600 0.067 0.000 2.869 45 M HA 0.030 4.512 4.480 0.003 0.000 0.299 45 M C 0.257 176.604 176.300 0.079 0.000 1.508 45 M CA 0.614 55.929 55.300 0.025 0.000 1.551 45 M CB -0.782 31.848 32.600 0.050 0.000 1.384 45 M HN 0.647 nan 8.290 nan 0.000 0.491 46 T N 0.116 114.740 114.554 0.116 0.000 3.051 46 T HA 0.287 4.639 4.350 0.003 0.000 0.255 46 T C 1.229 175.993 174.700 0.108 0.000 1.085 46 T CA 0.701 62.888 62.100 0.144 0.000 1.109 46 T CB 0.166 69.178 68.868 0.241 0.000 0.921 46 T HN 0.906 nan 8.240 nan 0.000 0.488 47 G N 0.799 109.647 108.800 0.080 0.000 2.598 47 G HA2 0.236 4.198 3.960 0.003 0.000 0.244 47 G HA3 0.236 4.198 3.960 0.003 0.000 0.244 47 G C 0.517 175.455 174.900 0.063 0.000 1.302 47 G CA -0.447 44.683 45.100 0.051 0.000 0.903 47 G HN 1.332 nan 8.290 nan 0.000 0.575 48 G N -1.394 107.432 108.800 0.043 0.000 2.528 48 G HA2 0.420 4.382 3.960 0.003 0.000 0.262 48 G HA3 0.420 4.382 3.960 0.003 0.000 0.262 48 G C 1.334 176.255 174.900 0.036 0.000 1.200 48 G CA 1.709 46.840 45.100 0.052 0.000 0.951 48 G HN 3.373 nan 8.290 nan 0.000 0.566 49 G N -1.982 106.870 108.800 0.086 0.000 2.782 49 G HA2 0.070 4.032 3.960 0.003 0.000 0.228 49 G HA3 0.070 4.032 3.960 0.003 0.000 0.228 49 G C 0.934 175.911 174.900 0.127 0.000 1.372 49 G CA 1.192 46.363 45.100 0.119 0.000 0.862 49 G HN 2.471 nan 8.290 nan 0.000 0.547 50 W N -0.779 120.545 121.300 0.040 0.000 2.425 50 W HA 0.125 4.787 4.660 0.004 0.000 0.277 50 W C 1.626 178.150 176.519 0.008 0.000 1.231 50 W CA 1.315 58.667 57.345 0.012 0.000 1.248 50 W CB -0.841 28.609 29.460 -0.017 0.000 1.117 50 W HN 0.375 nan 8.180 nan 0.000 0.568 51 L N 1.174 122.003 121.223 -0.657 0.000 2.599 51 L HA 0.149 4.492 4.340 0.003 0.000 0.230 51 L C 1.005 177.712 176.870 -0.272 0.000 1.141 51 L CA 0.330 54.785 54.840 -0.642 0.000 0.877 51 L CB -0.585 41.027 42.059 -0.745 0.000 1.009 51 L HN -0.129 nan 8.230 nan 0.000 0.447 52 R N 0.510 120.922 120.500 -0.148 0.000 3.267 52 R HA -0.161 4.181 4.340 0.003 0.000 0.254 52 R C -0.495 175.767 176.300 -0.063 0.000 0.993 52 R CA 0.142 56.202 56.100 -0.066 0.000 0.670 52 R CB -2.276 27.994 30.300 -0.049 0.000 1.125 52 R HN 0.298 nan 8.270 nan 0.000 0.434 53 L N 1.259 122.444 121.223 -0.063 0.000 2.436 53 L HA 0.207 4.549 4.340 0.003 0.000 0.265 53 L C 1.231 178.092 176.870 -0.015 0.000 1.168 53 L CA -0.324 54.488 54.840 -0.048 0.000 0.815 53 L CB 0.497 42.526 42.059 -0.049 0.000 1.109 53 L HN 0.208 nan 8.230 nan 0.000 0.462 54 K N 1.324 121.718 120.400 -0.010 0.000 2.168 54 K HA 0.408 4.730 4.320 0.003 0.000 0.258 54 K C -2.589 174.019 176.600 0.014 0.000 1.010 54 K CA -1.845 54.446 56.287 0.005 0.000 0.929 54 K CB -0.077 32.425 32.500 0.005 0.000 0.998 54 K HN 0.160 nan 8.250 nan 0.000 0.479 55 P HA -0.008 nan 4.420 nan 0.000 0.264 55 P C 0.487 177.802 177.300 0.025 0.000 1.193 55 P CA 1.007 64.128 63.100 0.034 0.000 0.763 55 P CB 0.591 32.319 31.700 0.046 0.000 0.810 56 G N 1.742 110.552 108.800 0.017 0.000 2.179 56 G HA2 -0.302 3.660 3.960 0.003 0.000 0.260 56 G HA3 -0.302 3.660 3.960 0.003 0.000 0.260 56 G C 0.276 175.177 174.900 0.001 0.000 0.977 56 G CA -0.107 44.998 45.100 0.008 0.000 0.641 56 G HN 0.653 nan 8.290 nan 0.000 0.533 57 Q N 0.739 120.539 119.800 -0.000 0.000 2.337 57 Q HA 0.483 4.826 4.340 0.003 0.000 0.270 57 Q C 1.191 177.188 176.000 -0.004 0.000 1.002 57 Q CA -0.166 55.636 55.803 -0.001 0.000 0.888 57 Q CB 0.287 29.021 28.738 -0.007 0.000 1.222 57 Q HN 0.774 nan 8.270 nan 0.000 0.400 58 I N 0.335 120.910 120.570 0.008 0.000 2.934 58 I HA 0.587 4.759 4.170 0.003 0.000 0.315 58 I C 0.333 176.469 176.117 0.032 0.000 0.997 58 I CA -0.612 60.697 61.300 0.016 0.000 1.184 58 I CB 1.592 39.606 38.000 0.023 0.000 1.400 58 I HN 0.708 nan 8.210 nan 0.000 0.549 59 T N -1.581 112.998 114.554 0.042 0.000 2.572 59 T HA 0.257 4.609 4.350 0.003 0.000 0.244 59 T C 0.755 175.524 174.700 0.116 0.000 0.860 59 T CA 0.246 62.391 62.100 0.075 0.000 1.125 59 T CB 0.316 69.210 68.868 0.043 0.000 1.491 59 T HN 0.751 nan 8.240 nan 0.000 0.532 60 D N 0.454 120.947 120.400 0.154 0.000 2.178 60 D HA -0.108 4.534 4.640 0.003 0.000 0.201 60 D C 1.101 177.353 176.300 -0.080 0.000 0.980 60 D CA 1.425 55.511 54.000 0.143 0.000 0.842 60 D CB -0.925 40.033 40.800 0.263 0.000 0.948 60 D HN 0.615 nan 8.370 nan 0.000 0.472 61 D N 0.418 120.797 120.400 -0.035 0.000 2.106 61 D HA -0.149 4.493 4.640 0.003 0.000 0.191 61 D C 1.991 178.249 176.300 -0.070 0.000 0.997 61 D CA 2.606 56.565 54.000 -0.068 0.000 0.834 61 D CB -0.476 40.304 40.800 -0.034 0.000 0.956 61 D HN 0.238 nan 8.370 nan 0.000 0.448 62 T N 0.173 114.717 114.554 -0.016 0.000 2.851 62 T HA -0.057 4.295 4.350 0.003 0.000 0.262 62 T C 1.692 176.386 174.700 -0.011 0.000 1.043 62 T CA 0.832 62.957 62.100 0.041 0.000 1.140 62 T CB -0.205 68.699 68.868 0.060 0.000 0.872 62 T HN 0.202 nan 8.240 nan 0.000 0.446 63 E N 0.853 121.002 120.200 -0.085 0.000 2.106 63 E HA -0.011 4.341 4.350 0.003 0.000 0.192 63 E C 2.184 178.474 176.600 -0.517 0.000 0.984 63 E CA 0.878 57.165 56.400 -0.189 0.000 0.806 63 E CB -0.165 29.536 29.700 0.003 0.000 0.750 63 E HN 0.476 nan 8.360 nan 0.000 0.458 64 M N 0.166 119.360 119.600 -0.677 0.000 2.200 64 M HA -0.098 4.384 4.480 0.003 0.000 0.265 64 M C 2.397 178.563 176.300 -0.224 0.000 1.066 64 M CA 0.856 55.733 55.300 -0.704 0.000 1.127 64 M CB 0.003 32.108 32.600 -0.825 0.000 1.379 64 M HN -0.021 nan 8.290 nan 0.000 0.420 65 S N 1.160 116.786 115.700 -0.125 0.000 2.370 65 S HA -0.096 4.376 4.470 0.003 0.000 0.226 65 S C 1.863 176.551 174.600 0.147 0.000 1.033 65 S CA 1.183 59.384 58.200 0.002 0.000 1.011 65 S CB -0.384 62.825 63.200 0.015 0.000 0.852 65 S HN 0.389 nan 8.310 nan 0.000 0.457 66 L N 0.964 122.282 121.223 0.158 0.000 2.093 66 L HA -0.109 4.233 4.340 0.003 0.000 0.208 66 L C 2.759 179.680 176.870 0.085 0.000 1.085 66 L CA 1.104 56.036 54.840 0.153 0.000 0.755 66 L CB -0.646 41.442 42.059 0.048 0.000 0.904 66 L HN 0.320 nan 8.230 nan 0.000 0.435 67 A N 0.073 122.917 122.820 0.039 0.000 1.902 67 A HA -0.234 4.088 4.320 0.003 0.000 0.217 67 A C 2.197 179.818 177.584 0.062 0.000 1.181 67 A CA 1.816 53.903 52.037 0.083 0.000 0.623 67 A CB -0.683 18.412 19.000 0.158 0.000 0.818 67 A HN 0.345 nan 8.150 nan 0.000 0.443 68 L N 0.103 121.397 121.223 0.119 0.000 2.056 68 L HA 0.025 4.367 4.340 0.003 0.000 0.207 68 L C 2.314 179.185 176.870 0.002 0.000 1.078 68 L CA 2.468 57.315 54.840 0.011 0.000 0.749 68 L CB -1.152 40.963 42.059 0.094 0.000 0.901 68 L HN 0.258 nan 8.230 nan 0.000 0.433 69 G N -0.885 107.959 108.800 0.074 0.000 2.422 69 G HA2 -0.250 3.712 3.960 0.003 0.000 0.218 69 G HA3 -0.250 3.712 3.960 0.003 0.000 0.218 69 G C 1.801 176.744 174.900 0.072 0.000 1.146 69 G CA 0.685 45.850 45.100 0.109 0.000 0.769 69 G HN 0.377 nan 8.290 nan 0.000 0.547 70 R N 0.059 120.590 120.500 0.052 0.000 2.091 70 R HA -0.072 4.270 4.340 0.003 0.000 0.238 70 R C 2.928 179.225 176.300 -0.005 0.000 1.136 70 R CA 1.500 57.616 56.100 0.027 0.000 0.959 70 R CB -0.374 29.942 30.300 0.026 0.000 0.856 70 R HN 0.413 nan 8.270 nan 0.000 0.437 71 S N 0.504 116.178 115.700 -0.044 0.000 2.356 71 S HA -0.078 4.394 4.470 0.003 0.000 0.223 71 S C 1.942 176.495 174.600 -0.078 0.000 1.032 71 S CA 0.999 59.145 58.200 -0.089 0.000 1.005 71 S CB -0.130 62.966 63.200 -0.174 0.000 0.867 71 S HN 0.228 nan 8.310 nan 0.000 0.449 72 L N 0.965 122.153 121.223 -0.058 0.000 2.046 72 L HA -0.069 4.273 4.340 0.003 0.000 0.208 72 L C 2.942 179.833 176.870 0.035 0.000 1.077 72 L CA 1.317 56.143 54.840 -0.023 0.000 0.747 72 L CB -0.662 41.426 42.059 0.048 0.000 0.896 72 L HN 0.420 nan 8.230 nan 0.000 0.432 73 A N -0.188 122.660 122.820 0.045 0.000 1.897 73 A HA -0.075 4.247 4.320 0.003 0.000 0.215 73 A C 2.519 180.122 177.584 0.031 0.000 1.181 73 A CA 1.486 53.556 52.037 0.054 0.000 0.620 73 A CB -0.646 18.389 19.000 0.059 0.000 0.821 73 A HN 0.376 nan 8.150 nan 0.000 0.443 74 A N -0.317 122.510 122.820 0.011 0.000 1.877 74 A HA -0.122 4.200 4.320 0.003 0.000 0.216 74 A C 2.135 179.715 177.584 -0.006 0.000 1.186 74 A CA 1.698 53.736 52.037 0.001 0.000 0.620 74 A CB -0.313 18.683 19.000 -0.008 0.000 0.822 74 A HN 0.430 nan 8.150 nan 0.000 0.443 75 K N -2.027 118.359 120.400 -0.023 0.000 2.262 75 K HA 0.126 4.448 4.320 0.003 0.000 0.200 75 K C 1.176 177.769 176.600 -0.011 0.000 1.049 75 K CA 0.698 56.965 56.287 -0.034 0.000 0.979 75 K CB -0.042 32.412 32.500 -0.078 0.000 0.773 75 K HN 0.715 nan 8.250 nan 0.000 0.474 76 G N 2.002 110.812 108.800 0.016 0.000 2.160 76 G HA2 -0.255 3.708 3.960 0.003 0.000 0.251 76 G HA3 -0.255 3.708 3.960 0.003 0.000 0.251 76 G C 0.168 175.129 174.900 0.102 0.000 1.008 76 G CA 1.103 46.243 45.100 0.066 0.000 0.724 76 G HN 0.420 nan 8.290 nan 0.000 0.514 77 T N -1.953 112.609 114.554 0.013 0.000 2.663 77 T HA 0.486 4.838 4.350 0.003 0.000 0.305 77 T C -1.294 173.089 174.700 -0.528 0.000 1.660 77 T CA 0.028 62.077 62.100 -0.085 0.000 0.976 77 T CB 0.854 69.721 68.868 -0.003 0.000 1.705 77 T HN 1.274 nan 8.240 nan 0.000 0.494 78 L N 3.253 123.872 121.223 -1.008 0.000 2.325 78 L HA 0.597 4.939 4.340 0.003 0.000 0.284 78 L C -0.761 175.811 176.870 -0.498 0.000 1.089 78 L CA 0.276 54.491 54.840 -1.041 0.000 0.836 78 L CB 0.326 41.444 42.059 -1.570 0.000 1.184 78 L HN 0.541 nan 8.230 nan 0.000 0.444 79 D N 3.884 124.060 120.400 -0.374 0.000 2.420 79 D HA 0.160 4.802 4.640 0.003 0.000 0.255 79 D C 0.819 176.969 176.300 -0.250 0.000 1.185 79 D CA -0.372 53.481 54.000 -0.244 0.000 0.904 79 D CB 1.517 42.209 40.800 -0.180 0.000 1.102 79 D HN 0.331 nan 8.370 nan 0.000 0.534 80 V N 3.393 123.173 119.914 -0.224 0.000 2.295 80 V HA -0.213 3.909 4.120 0.003 0.000 0.246 80 V C 2.556 178.489 176.094 -0.268 0.000 1.049 80 V CA 2.216 64.378 62.300 -0.231 0.000 1.024 80 V CB -0.752 30.976 31.823 -0.158 0.000 0.648 80 V HN 0.651 nan 8.190 nan 0.000 0.447 81 A N 0.017 122.721 122.820 -0.194 0.000 1.940 81 A HA -0.326 3.996 4.320 0.003 0.000 0.219 81 A C 2.032 179.477 177.584 -0.231 0.000 1.176 81 A CA 2.315 54.239 52.037 -0.189 0.000 0.631 81 A CB -0.750 18.244 19.000 -0.012 0.000 0.814 81 A HN 0.611 nan 8.150 nan 0.000 0.446 82 D N -0.289 119.997 120.400 -0.190 0.000 2.097 82 D HA -0.129 4.513 4.640 0.003 0.000 0.195 82 D C 1.741 177.875 176.300 -0.277 0.000 0.989 82 D CA 1.512 55.405 54.000 -0.178 0.000 0.827 82 D CB -0.203 40.507 40.800 -0.151 0.000 0.966 82 D HN 0.496 nan 8.370 nan 0.000 0.456 83 I N -0.004 120.334 120.570 -0.388 0.000 2.208 83 I HA -0.347 3.825 4.170 0.003 0.000 0.245 83 I C 2.429 178.031 176.117 -0.859 0.000 1.097 83 I CA 0.647 61.574 61.300 -0.623 0.000 1.363 83 I CB -0.355 37.263 38.000 -0.636 0.000 1.051 83 I HN 0.266 nan 8.210 nan 0.000 0.413 84 C N 0.570 119.446 119.300 -0.707 0.000 2.413 84 C HA -0.136 4.326 4.460 0.003 0.000 0.276 84 C C 2.758 177.501 174.990 -0.413 0.000 1.248 84 C CA 0.716 59.287 59.018 -0.745 0.000 1.742 84 C CB -0.987 25.857 27.740 -1.494 0.000 2.017 84 C HN 0.488 nan 8.230 nan 0.000 0.481 85 E N 0.686 120.732 120.200 -0.257 0.000 2.110 85 E HA -0.139 4.213 4.350 0.003 0.000 0.193 85 E C 2.160 178.787 176.600 0.045 0.000 0.988 85 E CA 0.955 57.373 56.400 0.030 0.000 0.804 85 E CB -0.430 29.295 29.700 0.041 0.000 0.745 85 E HN 0.642 nan 8.360 nan 0.000 0.458 86 E N 0.060 120.225 120.200 -0.057 0.000 2.072 86 E HA -0.115 4.237 4.350 0.003 0.000 0.191 86 E C 1.991 178.743 176.600 0.254 0.000 0.985 86 E CA 0.512 56.933 56.400 0.035 0.000 0.801 86 E CB -0.250 29.406 29.700 -0.073 0.000 0.750 86 E HN 0.222 nan 8.360 nan 0.000 0.452 87 F N 1.032 121.028 119.950 0.077 0.000 2.134 87 F HA -0.109 4.420 4.527 0.004 0.000 0.299 87 F C 2.462 178.429 175.800 0.279 0.000 1.097 87 F CA 0.715 58.827 58.000 0.186 0.000 1.264 87 F CB -1.419 37.637 39.000 0.094 0.000 1.001 87 F HN -0.021 nan 8.300 nan 0.000 0.479 88 A N 0.185 123.233 122.820 0.379 0.000 1.898 88 A HA -0.120 4.202 4.320 0.003 0.000 0.216 88 A C 2.375 180.090 177.584 0.219 0.000 1.181 88 A CA 1.246 53.453 52.037 0.282 0.000 0.620 88 A CB -1.111 18.060 19.000 0.285 0.000 0.819 88 A HN 0.350 nan 8.150 nan 0.000 0.442 89 L N -2.336 119.016 121.223 0.216 0.000 2.042 89 L HA -0.219 4.123 4.340 0.003 0.000 0.210 89 L C 2.512 179.503 176.870 0.202 0.000 1.076 89 L CA 1.762 56.705 54.840 0.173 0.000 0.749 89 L CB -0.449 41.702 42.059 0.154 0.000 0.893 89 L HN 0.793 nan 8.230 nan 0.000 0.432 90 W N 0.549 121.910 121.300 0.100 0.000 2.355 90 W HA -0.257 4.404 4.660 0.002 0.000 0.309 90 W C 2.264 178.819 176.519 0.060 0.000 1.206 90 W CA 1.442 58.837 57.345 0.083 0.000 1.284 90 W CB -0.356 29.170 29.460 0.110 0.000 1.145 90 W HN 0.031 nan 8.180 nan 0.000 0.502 91 L N 1.714 122.863 121.223 -0.124 0.000 2.083 91 L HA -0.129 4.213 4.340 0.003 0.000 0.209 91 L C 2.242 178.973 176.870 -0.232 0.000 1.083 91 L CA 2.034 56.648 54.840 -0.375 0.000 0.752 91 L CB -0.803 41.188 42.059 -0.114 0.000 0.899 91 L HN -0.062 nan 8.230 nan 0.000 0.433 92 K N -0.909 119.442 120.400 -0.082 0.000 2.365 92 K HA -0.032 4.290 4.320 0.003 0.000 0.199 92 K C 1.972 178.531 176.600 -0.068 0.000 1.045 92 K CA 1.086 57.345 56.287 -0.047 0.000 0.962 92 K CB -0.143 32.365 32.500 0.014 0.000 0.759 92 K HN 0.536 nan 8.250 nan 0.000 0.469 93 S N 0.709 116.351 115.700 -0.097 0.000 2.555 93 S HA -0.016 4.456 4.470 0.003 0.000 0.230 93 S C 0.253 174.773 174.600 -0.133 0.000 0.978 93 S CA -0.125 58.024 58.200 -0.085 0.000 0.934 93 S CB -0.266 62.909 63.200 -0.041 0.000 0.766 93 S HN 0.231 nan 8.310 nan 0.000 0.533 94 R N 0.782 121.162 120.500 -0.201 0.000 2.855 94 R HA -0.076 4.266 4.340 0.003 0.000 0.288 94 R C -2.751 173.411 176.300 -0.231 0.000 0.942 94 R CA 0.261 56.239 56.100 -0.203 0.000 0.705 94 R CB -1.930 28.299 30.300 -0.118 0.000 1.791 94 R HN 0.435 nan 8.270 nan 0.000 0.478 95 P HA 0.014 nan 4.420 nan 0.000 0.272 95 P C 0.873 178.079 177.300 -0.158 0.000 1.240 95 P CA -0.559 62.367 63.100 -0.291 0.000 0.791 95 P CB 0.762 32.130 31.700 -0.552 0.000 0.978 96 V N -0.359 119.512 119.914 -0.073 0.000 2.490 96 V HA -0.144 3.978 4.120 0.003 0.000 0.250 96 V C 0.383 176.415 176.094 -0.103 0.000 1.061 96 V CA 2.289 64.538 62.300 -0.084 0.000 1.064 96 V CB -0.607 31.175 31.823 -0.068 0.000 0.670 96 V HN 0.669 nan 8.190 nan 0.000 0.461 97 D N -1.763 118.614 120.400 -0.038 0.000 2.859 97 D HA 0.475 5.117 4.640 0.003 0.000 0.223 97 D C -1.427 174.930 176.300 0.096 0.000 1.218 97 D CA 0.163 54.163 54.000 -0.000 0.000 0.850 97 D CB 2.291 43.091 40.800 0.001 0.000 1.656 97 D HN 0.101 nan 8.370 nan 0.000 0.484 98 V N 2.109 122.078 119.914 0.091 0.000 2.733 98 V HA 0.905 5.027 4.120 0.003 0.000 0.306 98 V C 0.072 176.268 176.094 0.172 0.000 1.084 98 V CA -0.059 62.342 62.300 0.169 0.000 0.905 98 V CB 1.594 33.410 31.823 -0.012 0.000 1.010 98 V HN 0.628 nan 8.190 nan 0.000 0.424 99 G N 3.866 112.786 108.800 0.200 0.000 2.544 99 G HA2 0.180 4.142 3.960 0.003 0.000 0.242 99 G HA3 0.180 4.142 3.960 0.003 0.000 0.242 99 G C 0.587 175.563 174.900 0.128 0.000 1.247 99 G CA -0.085 45.118 45.100 0.172 0.000 0.840 99 G HN 0.873 nan 8.290 nan 0.000 0.578 100 N N 0.625 119.389 118.700 0.108 0.000 2.104 100 N HA -0.129 4.613 4.740 0.003 0.000 0.190 100 N C 2.414 177.942 175.510 0.030 0.000 1.024 100 N CA 1.821 54.910 53.050 0.065 0.000 0.853 100 N CB -0.415 38.106 38.487 0.056 0.000 1.008 100 N HN 0.510 nan 8.380 nan 0.000 0.424 101 T N 0.795 115.354 114.554 0.009 0.000 2.777 101 T HA -0.069 4.283 4.350 0.003 0.000 0.266 101 T C 2.284 176.953 174.700 -0.053 0.000 1.040 101 T CA 0.924 62.968 62.100 -0.094 0.000 1.141 101 T CB -0.459 68.233 68.868 -0.294 0.000 0.868 101 T HN 0.315 nan 8.240 nan 0.000 0.444 102 C N 1.100 120.431 119.300 0.052 0.000 2.432 102 C HA 0.020 4.482 4.460 0.003 0.000 0.277 102 C C 2.861 177.901 174.990 0.084 0.000 1.249 102 C CA 0.329 59.396 59.018 0.082 0.000 1.725 102 C CB -0.956 26.850 27.740 0.111 0.000 2.028 102 C HN 0.521 nan 8.230 nan 0.000 0.477 103 R N 0.910 121.460 120.500 0.082 0.000 2.096 103 R HA -0.204 4.139 4.340 0.003 0.000 0.240 103 R C 2.452 178.774 176.300 0.037 0.000 1.139 103 R CA 1.994 58.127 56.100 0.056 0.000 0.952 103 R CB -0.370 29.954 30.300 0.039 0.000 0.854 103 R HN 0.524 nan 8.270 nan 0.000 0.436 104 R N -0.496 120.019 120.500 0.024 0.000 2.073 104 R HA -0.099 4.243 4.340 0.003 0.000 0.234 104 R C 2.215 178.526 176.300 0.018 0.000 1.134 104 R CA 1.960 58.068 56.100 0.013 0.000 0.952 104 R CB -0.725 29.573 30.300 -0.004 0.000 0.850 104 R HN 0.372 nan 8.270 nan 0.000 0.433 105 G N 0.615 109.431 108.800 0.026 0.000 2.402 105 G HA2 -0.206 3.756 3.960 0.003 0.000 0.216 105 G HA3 -0.206 3.756 3.960 0.003 0.000 0.216 105 G C 1.466 176.432 174.900 0.111 0.000 1.162 105 G CA 0.990 46.127 45.100 0.061 0.000 0.777 105 G HN 0.312 nan 8.290 nan 0.000 0.539 106 I N 0.384 121.027 120.570 0.121 0.000 2.252 106 I HA -0.135 4.037 4.170 0.003 0.000 0.245 106 I C 2.969 179.128 176.117 0.070 0.000 1.102 106 I CA 0.795 62.198 61.300 0.173 0.000 1.385 106 I CB -0.146 37.973 38.000 0.199 0.000 1.064 106 I HN 0.050 nan 8.210 nan 0.000 0.414 107 R N 0.475 120.943 120.500 -0.054 0.000 2.096 107 R HA -0.157 4.185 4.340 0.003 0.000 0.235 107 R C 2.329 178.386 176.300 -0.406 0.000 1.127 107 R CA 1.012 56.914 56.100 -0.331 0.000 0.968 107 R CB -0.695 29.497 30.300 -0.179 0.000 0.861 107 R HN 0.408 nan 8.270 nan 0.000 0.440 108 R N 0.486 120.926 120.500 -0.100 0.000 2.083 108 R HA -0.210 4.132 4.340 0.003 0.000 0.237 108 R C 2.243 178.546 176.300 0.005 0.000 1.137 108 R CA 1.730 57.822 56.100 -0.013 0.000 0.951 108 R CB -0.482 29.847 30.300 0.048 0.000 0.851 108 R HN 0.234 nan 8.270 nan 0.000 0.434 109 Y N 0.999 121.273 120.300 -0.043 0.000 2.181 109 Y HA -0.186 4.365 4.550 0.002 0.000 0.288 109 Y C 2.194 178.079 175.900 -0.026 0.000 1.146 109 Y CA 2.053 60.147 58.100 -0.011 0.000 1.164 109 Y CB -0.284 38.190 38.460 0.024 0.000 0.982 109 Y HN 0.029 nan 8.280 nan 0.000 0.515 110 M N -0.949 118.489 119.600 -0.270 0.000 2.229 110 M HA -0.196 4.287 4.480 0.003 0.000 0.264 110 M C 1.666 177.893 176.300 -0.121 0.000 1.063 110 M CA 1.469 56.595 55.300 -0.290 0.000 1.114 110 M CB -0.356 32.135 32.600 -0.181 0.000 1.387 110 M HN 0.345 nan 8.290 nan 0.000 0.420 111 H N -0.140 118.874 119.070 -0.094 0.000 2.451 111 H HA 0.074 4.632 4.556 0.003 0.000 0.294 111 H C 1.279 176.563 175.328 -0.074 0.000 1.028 111 H CA 1.079 57.087 56.048 -0.066 0.000 1.349 111 H CB -0.100 29.647 29.762 -0.025 0.000 1.444 111 H HN 0.544 nan 8.280 nan 0.000 0.538 112 E N -0.531 119.681 120.200 0.020 0.000 2.562 112 E HA 0.257 4.609 4.350 0.003 0.000 0.214 112 E C 0.867 177.438 176.600 -0.049 0.000 0.979 112 E CA 0.324 56.724 56.400 -0.001 0.000 1.002 112 E CB 0.920 30.640 29.700 0.032 0.000 1.048 112 E HN 0.288 nan 8.360 nan 0.000 0.488 113 G N 2.507 111.209 108.800 -0.162 0.000 2.155 113 G HA2 -0.333 3.629 3.960 0.003 0.000 0.257 113 G HA3 -0.333 3.629 3.960 0.003 0.000 0.257 113 G C 0.455 175.384 174.900 0.049 0.000 0.983 113 G CA 0.804 45.785 45.100 -0.198 0.000 0.676 113 G HN 0.464 nan 8.290 nan 0.000 0.528 114 T N -1.337 113.282 114.554 0.108 0.000 2.832 114 T HA 0.537 4.889 4.350 0.003 0.000 0.296 114 T C 1.416 176.276 174.700 0.265 0.000 0.968 114 T CA 0.623 62.817 62.100 0.157 0.000 1.107 114 T CB 1.568 70.497 68.868 0.102 0.000 0.916 114 T HN 0.818 nan 8.240 nan 0.000 0.517 115 T N -0.882 113.785 114.554 0.189 0.000 3.107 115 T HA 0.211 4.563 4.350 0.003 0.000 0.249 115 T C 0.748 175.488 174.700 0.066 0.000 1.096 115 T CA -0.033 62.130 62.100 0.105 0.000 1.012 115 T CB 0.056 68.943 68.868 0.032 0.000 0.977 115 T HN 0.732 nan 8.240 nan 0.000 0.527 116 T N 1.231 115.837 114.554 0.086 0.000 2.861 116 T HA 0.683 5.035 4.350 0.003 0.000 0.287 116 T C -0.681 174.070 174.700 0.085 0.000 1.003 116 T CA -0.581 61.565 62.100 0.078 0.000 0.977 116 T CB 1.299 70.207 68.868 0.066 0.000 0.996 116 T HN 0.418 nan 8.240 nan 0.000 0.448 117 A N 6.209 129.081 122.820 0.086 0.000 2.354 117 A HA 0.695 5.017 4.320 0.003 0.000 0.269 117 A C -2.231 175.402 177.584 0.081 0.000 1.109 117 A CA -1.314 50.768 52.037 0.075 0.000 0.800 117 A CB -0.114 18.924 19.000 0.063 0.000 1.045 117 A HN 0.717 nan 8.150 nan 0.000 0.489 118 P HA 0.051 nan 4.420 nan 0.000 0.272 118 P C -0.612 176.753 177.300 0.109 0.000 1.230 118 P CA -0.082 63.074 63.100 0.093 0.000 0.788 118 P CB 0.282 32.026 31.700 0.073 0.000 0.949 119 Y N 1.186 121.510 120.300 0.041 0.000 2.712 119 Y HA 0.224 4.776 4.550 0.003 0.000 0.333 119 Y C 0.250 176.182 175.900 0.053 0.000 1.225 119 Y CA 0.924 59.050 58.100 0.044 0.000 1.499 119 Y CB 0.247 38.719 38.460 0.021 0.000 1.288 119 Y HN 0.358 nan 8.280 nan 0.000 0.575 120 S N 4.516 119.782 115.700 -0.723 0.000 2.546 120 S HA 0.218 4.690 4.470 0.003 0.000 0.272 120 S C 0.213 174.492 174.600 -0.534 0.000 1.140 120 S CA -0.809 57.065 58.200 -0.543 0.000 0.920 120 S CB 1.421 64.492 63.200 -0.216 0.000 1.083 120 S HN 0.809 nan 8.310 nan 0.000 0.476 121 E N 3.130 123.119 120.200 -0.353 0.000 2.333 121 E HA 0.041 4.393 4.350 0.003 0.000 0.198 121 E C 1.487 178.049 176.600 -0.063 0.000 1.007 121 E CA 1.287 57.636 56.400 -0.084 0.000 0.845 121 E CB -0.336 29.361 29.700 -0.004 0.000 0.766 121 E HN 0.771 nan 8.360 nan 0.000 0.507 122 G N -0.290 108.447 108.800 -0.105 0.000 3.284 122 G HA2 -0.044 3.918 3.960 0.003 0.000 0.236 122 G HA3 -0.044 3.918 3.960 0.003 0.000 0.236 122 G C 0.430 175.269 174.900 -0.102 0.000 1.158 122 G CA -0.235 44.804 45.100 -0.102 0.000 0.774 122 G HN 0.025 nan 8.290 nan 0.000 0.545 123 D N 0.721 121.064 120.400 -0.094 0.000 2.336 123 D HA 0.229 4.871 4.640 0.003 0.000 0.228 123 D C 1.853 178.188 176.300 0.058 0.000 1.120 123 D CA 0.080 54.055 54.000 -0.041 0.000 0.839 123 D CB 0.589 41.394 40.800 0.007 0.000 0.932 123 D HN 0.247 nan 8.370 nan 0.000 0.509 124 A N 0.242 122.969 122.820 -0.154 0.000 2.476 124 A HA 0.505 4.827 4.320 0.003 0.000 0.263 124 A C 1.238 178.886 177.584 0.106 0.000 1.342 124 A CA -0.252 51.694 52.037 -0.151 0.000 0.926 124 A CB -0.305 18.450 19.000 -0.408 0.000 1.019 124 A HN 0.183 nan 8.150 nan 0.000 0.515 125 G N -0.031 108.874 108.800 0.176 0.000 2.588 125 G HA2 0.316 4.278 3.960 0.003 0.000 0.281 125 G HA3 0.316 4.278 3.960 0.003 0.000 0.281 125 G C 0.473 175.434 174.900 0.100 0.000 1.236 125 G CA 0.018 45.229 45.100 0.186 0.000 0.969 125 G HN 0.487 nan 8.290 nan 0.000 0.504 126 N N -1.097 117.625 118.700 0.036 0.000 2.235 126 N HA 0.087 4.829 4.740 0.003 0.000 0.209 126 N C 1.660 177.073 175.510 -0.163 0.000 1.122 126 N CA 0.559 53.566 53.050 -0.072 0.000 0.845 126 N CB 0.300 38.764 38.487 -0.039 0.000 1.004 126 N HN 0.488 nan 8.380 nan 0.000 0.499 127 G N -0.020 108.673 108.800 -0.179 0.000 2.448 127 G HA2 -0.096 3.867 3.960 0.003 0.000 0.219 127 G HA3 -0.096 3.867 3.960 0.003 0.000 0.219 127 G C 1.420 176.101 174.900 -0.365 0.000 1.127 127 G CA 0.822 45.821 45.100 -0.167 0.000 0.766 127 G HN 0.526 nan 8.290 nan 0.000 0.552 128 A N 0.881 123.243 122.820 -0.763 0.000 1.903 128 A HA 0.532 4.854 4.320 0.003 0.000 0.213 128 A C 2.746 180.181 177.584 -0.248 0.000 1.185 128 A CA 1.566 53.345 52.037 -0.430 0.000 0.628 128 A CB -0.597 18.155 19.000 -0.413 0.000 0.830 128 A HN 0.616 nan 8.150 nan 0.000 0.446 129 A N 0.903 123.575 122.820 -0.247 0.000 1.940 129 A HA -0.179 4.143 4.320 0.003 0.000 0.219 129 A C 2.264 179.753 177.584 -0.159 0.000 1.176 129 A CA 1.969 53.903 52.037 -0.172 0.000 0.631 129 A CB -0.830 18.080 19.000 -0.151 0.000 0.814 129 A HN 0.829 nan 8.150 nan 0.000 0.446 130 M N -0.214 119.291 119.600 -0.159 0.000 2.446 130 M HA -0.116 4.366 4.480 0.003 0.000 0.263 130 M C 1.430 177.642 176.300 -0.146 0.000 1.066 130 M CA 2.088 57.305 55.300 -0.138 0.000 1.087 130 M CB -0.337 32.192 32.600 -0.117 0.000 1.406 130 M HN 0.462 nan 8.290 nan 0.000 0.459 131 R N 0.456 120.866 120.500 -0.151 0.000 2.546 131 R HA 0.252 4.594 4.340 0.003 0.000 0.320 131 R C 1.441 177.668 176.300 -0.122 0.000 1.021 131 R CA 0.264 56.281 56.100 -0.138 0.000 1.088 131 R CB -0.944 29.276 30.300 -0.133 0.000 1.278 131 R HN 0.601 nan 8.270 nan 0.000 0.557 132 C N -1.156 118.061 119.300 -0.137 0.000 2.468 132 C HA 0.132 4.595 4.460 0.003 0.000 0.277 132 C C 2.176 177.074 174.990 -0.152 0.000 1.400 132 C CA -0.448 58.496 59.018 -0.123 0.000 1.770 132 C CB -0.844 26.818 27.740 -0.130 0.000 1.905 132 C HN 0.545 nan 8.230 nan 0.000 0.519 133 L N 2.984 124.072 121.223 -0.225 0.000 1.990 133 L HA 0.002 4.345 4.340 0.003 0.000 0.213 133 L C -0.430 176.275 176.870 -0.275 0.000 1.072 133 L CA 2.501 57.164 54.840 -0.295 0.000 0.755 133 L CB -1.750 40.036 42.059 -0.454 0.000 0.889 133 L HN 0.114 nan 8.230 nan 0.000 0.432 134 P HA -0.139 nan 4.420 nan 0.000 0.216 134 P C 1.492 178.789 177.300 -0.005 0.000 1.150 134 P CA 1.970 64.983 63.100 -0.146 0.000 0.837 134 P CB -0.251 31.404 31.700 -0.074 0.000 0.786 135 A N -0.223 122.606 122.820 0.015 0.000 1.969 135 A HA -0.031 4.291 4.320 0.003 0.000 0.218 135 A C 2.268 179.886 177.584 0.057 0.000 1.169 135 A CA 1.846 53.958 52.037 0.124 0.000 0.635 135 A CB -1.419 17.648 19.000 0.113 0.000 0.810 135 A HN 0.207 nan 8.150 nan 0.000 0.445 136 A N -0.281 122.527 122.820 -0.021 0.000 1.898 136 A HA 0.117 4.439 4.320 0.003 0.000 0.214 136 A C 2.103 179.745 177.584 0.096 0.000 1.183 136 A CA 1.154 53.196 52.037 0.008 0.000 0.622 136 A CB -0.485 18.480 19.000 -0.058 0.000 0.824 136 A HN 0.439 nan 8.150 nan 0.000 0.444 137 L N -0.655 120.566 121.223 -0.005 0.000 2.046 137 L HA -0.163 4.179 4.340 0.003 0.000 0.208 137 L C 2.968 179.826 176.870 -0.021 0.000 1.077 137 L CA 1.094 55.917 54.840 -0.028 0.000 0.747 137 L CB -0.498 41.542 42.059 -0.031 0.000 0.896 137 L HN 0.415 nan 8.230 nan 0.000 0.432 138 A N -0.351 122.488 122.820 0.031 0.000 2.119 138 A HA -0.125 4.197 4.320 0.003 0.000 0.217 138 A C 2.098 179.586 177.584 -0.160 0.000 1.153 138 A CA 1.748 53.833 52.037 0.079 0.000 0.692 138 A CB -0.636 18.553 19.000 0.316 0.000 0.799 138 A HN 0.506 nan 8.150 nan 0.000 0.458 139 T N -3.270 111.071 114.554 -0.354 0.000 3.134 139 T HA 0.353 4.705 4.350 0.003 0.000 0.260 139 T C 1.368 175.737 174.700 -0.551 0.000 1.027 139 T CA 0.034 61.625 62.100 -0.849 0.000 0.913 139 T CB -0.345 68.069 68.868 -0.758 0.000 1.046 139 T HN 0.219 nan 8.240 nan 0.000 0.553 140 L N 0.847 121.814 121.223 -0.427 0.000 2.081 140 L HA 0.060 4.402 4.340 0.003 0.000 0.212 140 L C 2.750 179.408 176.870 -0.353 0.000 1.080 140 L CA 1.697 56.197 54.840 -0.565 0.000 0.754 140 L CB -0.502 41.331 42.059 -0.377 0.000 0.893 140 L HN 0.555 nan 8.230 nan 0.000 0.433 141 G N -1.964 106.723 108.800 -0.188 0.000 2.986 141 G HA2 -0.039 3.923 3.960 0.003 0.000 0.213 141 G HA3 -0.039 3.923 3.960 0.003 0.000 0.213 141 G C 0.224 175.146 174.900 0.035 0.000 1.156 141 G CA 0.047 45.121 45.100 -0.044 0.000 0.763 141 G HN 0.686 nan 8.290 nan 0.000 0.547 142 H N -2.391 116.584 119.070 -0.158 0.000 2.429 142 H HA 0.465 5.023 4.556 0.003 0.000 0.231 142 H C -2.351 172.878 175.328 -0.165 0.000 1.416 142 H CA -1.876 54.079 56.048 -0.156 0.000 1.443 142 H CB 1.410 31.065 29.762 -0.178 0.000 1.591 142 H HN -0.082 nan 8.280 nan 0.000 0.507 143 P HA -0.141 nan 4.420 nan 0.000 0.222 143 P C 1.654 178.884 177.300 -0.116 0.000 1.147 143 P CA 1.627 64.682 63.100 -0.075 0.000 0.790 143 P CB 0.198 31.896 31.700 -0.004 0.000 0.780 144 A N -0.090 122.675 122.820 -0.092 0.000 2.076 144 A HA -0.191 4.131 4.320 0.003 0.000 0.220 144 A C 1.767 179.286 177.584 -0.110 0.000 1.160 144 A CA 1.709 53.703 52.037 -0.071 0.000 0.653 144 A CB -1.007 17.978 19.000 -0.026 0.000 0.801 144 A HN 0.108 nan 8.150 nan 0.000 0.455 145 D N -0.919 119.342 120.400 -0.231 0.000 2.349 145 D HA 0.022 4.664 4.640 0.003 0.000 0.215 145 D C 1.682 177.724 176.300 -0.431 0.000 1.016 145 D CA 0.232 53.990 54.000 -0.403 0.000 0.870 145 D CB 0.044 40.359 40.800 -0.809 0.000 0.917 145 D HN 0.396 nan 8.370 nan 0.000 0.524 146 L N 1.585 122.606 121.223 -0.338 0.000 1.990 146 L HA -0.192 4.150 4.340 0.003 0.000 0.213 146 L C 2.141 178.924 176.870 -0.145 0.000 1.072 146 L CA 1.953 56.616 54.840 -0.296 0.000 0.755 146 L CB -0.418 41.376 42.059 -0.440 0.000 0.889 146 L HN -0.069 nan 8.230 nan 0.000 0.432 147 E N -0.263 119.873 120.200 -0.107 0.000 2.017 147 E HA -0.191 4.161 4.350 0.003 0.000 0.193 147 E C -0.508 176.118 176.600 0.043 0.000 0.997 147 E CA 1.775 58.153 56.400 -0.037 0.000 0.804 147 E CB -0.936 28.746 29.700 -0.030 0.000 0.757 147 E HN 0.446 nan 8.360 nan 0.000 0.448 148 P HA -0.165 nan 4.420 nan 0.000 0.216 148 P C 0.821 178.280 177.300 0.265 0.000 1.150 148 P CA 1.268 64.471 63.100 0.171 0.000 0.837 148 P CB -0.319 31.509 31.700 0.214 0.000 0.786 149 W N -0.062 121.220 121.300 -0.029 0.000 2.407 149 W HA -0.052 4.611 4.660 0.004 0.000 0.305 149 W C 2.571 179.063 176.519 -0.045 0.000 1.196 149 W CA 0.325 57.651 57.345 -0.032 0.000 1.311 149 W CB -1.780 27.661 29.460 -0.032 0.000 1.135 149 W HN -0.248 nan 8.180 nan 0.000 0.514 150 V N 0.707 120.721 119.914 0.166 0.000 2.332 150 V HA -0.299 3.824 4.120 0.003 0.000 0.248 150 V C 2.187 178.307 176.094 0.043 0.000 1.055 150 V CA 1.751 64.084 62.300 0.055 0.000 1.038 150 V CB -0.912 30.897 31.823 -0.023 0.000 0.651 150 V HN 0.114 nan 8.190 nan 0.000 0.450 151 L N -0.419 120.836 121.223 0.053 0.000 2.179 151 L HA -0.031 4.311 4.340 0.003 0.000 0.208 151 L C 2.690 179.592 176.870 0.054 0.000 1.096 151 L CA 1.170 56.040 54.840 0.050 0.000 0.779 151 L CB -0.807 41.283 42.059 0.052 0.000 0.922 151 L HN 0.340 nan 8.230 nan 0.000 0.443 152 A N 1.003 123.852 122.820 0.048 0.000 1.902 152 A HA -0.271 4.051 4.320 0.003 0.000 0.217 152 A C 2.237 179.823 177.584 0.004 0.000 1.181 152 A CA 1.962 54.007 52.037 0.015 0.000 0.623 152 A CB -0.502 18.482 19.000 -0.026 0.000 0.818 152 A HN 0.555 nan 8.150 nan 0.000 0.443 153 Q N 0.020 119.824 119.800 0.007 0.000 2.079 153 Q HA 0.135 4.477 4.340 0.003 0.000 0.200 153 Q C 1.877 177.941 176.000 0.108 0.000 0.974 153 Q CA 2.150 57.973 55.803 0.033 0.000 0.840 153 Q CB -0.958 27.797 28.738 0.029 0.000 0.898 153 Q HN 0.447 nan 8.270 nan 0.000 0.430 154 A N 1.314 124.180 122.820 0.076 0.000 1.877 154 A HA -0.132 4.191 4.320 0.003 0.000 0.216 154 A C 2.215 179.879 177.584 0.134 0.000 1.186 154 A CA 1.515 53.598 52.037 0.078 0.000 0.620 154 A CB -0.521 18.502 19.000 0.039 0.000 0.822 154 A HN 0.362 nan 8.150 nan 0.000 0.443 155 R N -0.526 120.043 120.500 0.114 0.000 2.328 155 R HA 0.052 4.394 4.340 0.003 0.000 0.207 155 R C 1.678 178.049 176.300 0.118 0.000 1.056 155 R CA 0.697 56.870 56.100 0.121 0.000 1.016 155 R CB -0.475 29.883 30.300 0.095 0.000 0.872 155 R HN 0.630 nan 8.270 nan 0.000 0.471 156 I N 0.333 120.979 120.570 0.127 0.000 2.264 156 I HA -0.303 3.869 4.170 0.003 0.000 0.248 156 I C 2.346 178.556 176.117 0.155 0.000 1.111 156 I CA 2.013 63.396 61.300 0.137 0.000 1.382 156 I CB -0.279 37.837 38.000 0.194 0.000 1.060 156 I HN 0.280 nan 8.210 nan 0.000 0.418 157 T N -4.262 110.403 114.554 0.184 0.000 3.019 157 T HA 0.127 4.479 4.350 0.003 0.000 0.247 157 T C 0.426 175.146 174.700 0.033 0.000 0.992 157 T CA -0.093 62.090 62.100 0.139 0.000 1.036 157 T CB -0.003 68.996 68.868 0.220 0.000 1.063 157 T HN 0.131 nan 8.240 nan 0.000 0.476 158 H N 1.419 120.524 119.070 0.059 0.000 2.589 158 H HA 0.674 5.231 4.556 0.003 0.000 0.335 158 H C -1.096 174.286 175.328 0.090 0.000 1.019 158 H CA -0.777 55.309 56.048 0.064 0.000 1.213 158 H CB 1.133 30.928 29.762 0.055 0.000 1.472 158 H HN 0.107 nan 8.280 nan 0.000 0.508 159 N N 2.843 121.649 118.700 0.177 0.000 2.696 159 N HA 0.122 4.864 4.740 0.003 0.000 0.246 159 N C -1.747 173.920 175.510 0.260 0.000 1.057 159 N CA -0.312 52.856 53.050 0.196 0.000 0.867 159 N CB 0.289 38.874 38.487 0.163 0.000 1.141 159 N HN 0.693 nan 8.380 nan 0.000 0.517 160 H N 2.818 121.997 119.070 0.182 0.000 3.087 160 H HA 0.268 4.826 4.556 0.003 0.000 0.348 160 H C -2.245 173.188 175.328 0.176 0.000 1.092 160 H CA -1.051 55.122 56.048 0.207 0.000 1.285 160 H CB 2.394 32.233 29.762 0.127 0.000 1.875 160 H HN 0.165 nan 8.280 nan 0.000 0.512 161 P HA -0.178 nan 4.420 nan 0.000 0.217 161 P C 1.658 179.030 177.300 0.119 0.000 1.151 161 P CA 0.810 63.968 63.100 0.097 0.000 0.849 161 P CB 0.431 32.158 31.700 0.045 0.000 0.787 162 L N -0.956 120.456 121.223 0.315 0.000 2.056 162 L HA -0.103 4.239 4.340 0.003 0.000 0.207 162 L C 2.561 179.567 176.870 0.227 0.000 1.078 162 L CA 1.841 56.798 54.840 0.195 0.000 0.749 162 L CB -1.920 40.242 42.059 0.172 0.000 0.901 162 L HN -0.000 nan 8.230 nan 0.000 0.433 163 S N -0.848 114.986 115.700 0.223 0.000 2.355 163 S HA -0.175 4.297 4.470 0.003 0.000 0.222 163 S C 1.706 176.348 174.600 0.070 0.000 1.031 163 S CA 1.348 59.622 58.200 0.123 0.000 0.993 163 S CB -0.181 63.110 63.200 0.153 0.000 0.859 163 S HN 0.432 nan 8.310 nan 0.000 0.453 164 D N 1.574 122.036 120.400 0.103 0.000 2.133 164 D HA -0.056 4.586 4.640 0.003 0.000 0.195 164 D C 2.216 178.535 176.300 0.031 0.000 0.997 164 D CA 1.444 55.484 54.000 0.067 0.000 0.840 164 D CB -0.723 40.134 40.800 0.094 0.000 0.947 164 D HN 0.490 nan 8.370 nan 0.000 0.452 165 A N 0.809 123.652 122.820 0.038 0.000 1.902 165 A HA -0.060 4.262 4.320 0.003 0.000 0.217 165 A C 2.298 179.807 177.584 -0.124 0.000 1.181 165 A CA 2.407 54.450 52.037 0.010 0.000 0.623 165 A CB -0.759 18.264 19.000 0.037 0.000 0.818 165 A HN 0.251 nan 8.150 nan 0.000 0.443 166 A N -1.164 121.550 122.820 -0.176 0.000 1.897 166 A HA -0.109 4.213 4.320 0.003 0.000 0.215 166 A C 2.304 179.781 177.584 -0.179 0.000 1.181 166 A CA 1.521 53.392 52.037 -0.276 0.000 0.620 166 A CB -1.235 17.637 19.000 -0.213 0.000 0.821 166 A HN 0.587 nan 8.150 nan 0.000 0.443 167 C N -1.204 118.026 119.300 -0.117 0.000 2.413 167 C HA -0.103 4.359 4.460 0.003 0.000 0.276 167 C C 2.502 177.423 174.990 -0.114 0.000 1.236 167 C CA 1.232 60.185 59.018 -0.108 0.000 1.735 167 C CB -1.320 26.378 27.740 -0.069 0.000 2.031 167 C HN 0.609 nan 8.230 nan 0.000 0.474 168 L N 0.794 121.962 121.223 -0.092 0.000 2.017 168 L HA -0.114 4.229 4.340 0.003 0.000 0.208 168 L C 2.610 179.406 176.870 -0.122 0.000 1.073 168 L CA 2.112 56.894 54.840 -0.096 0.000 0.745 168 L CB -1.486 40.542 42.059 -0.052 0.000 0.894 168 L HN 0.322 nan 8.230 nan 0.000 0.432 169 T N -0.273 114.209 114.554 -0.121 0.000 2.708 169 T HA -0.189 4.163 4.350 0.003 0.000 0.266 169 T C 2.030 176.652 174.700 -0.132 0.000 1.037 169 T CA 1.687 63.718 62.100 -0.116 0.000 1.146 169 T CB -0.300 68.477 68.868 -0.152 0.000 0.865 169 T HN 0.253 nan 8.240 nan 0.000 0.435 170 L N 0.602 121.727 121.223 -0.163 0.000 2.012 170 L HA -0.044 4.298 4.340 0.003 0.000 0.210 170 L C 3.032 179.794 176.870 -0.181 0.000 1.073 170 L CA 1.467 56.200 54.840 -0.178 0.000 0.748 170 L CB -1.040 40.908 42.059 -0.186 0.000 0.891 170 L HN 0.364 nan 8.230 nan 0.000 0.431 171 G N -0.339 108.345 108.800 -0.194 0.000 2.440 171 G HA2 -0.253 3.709 3.960 0.003 0.000 0.218 171 G HA3 -0.253 3.709 3.960 0.003 0.000 0.218 171 G C 1.749 176.447 174.900 -0.336 0.000 1.154 171 G CA 0.583 45.531 45.100 -0.253 0.000 0.767 171 G HN 0.274 nan 8.290 nan 0.000 0.552 172 R N -0.626 119.697 120.500 -0.295 0.000 2.092 172 R HA 0.146 4.488 4.340 0.003 0.000 0.231 172 R C 2.742 178.877 176.300 -0.275 0.000 1.119 172 R CA 1.117 57.016 56.100 -0.335 0.000 0.970 172 R CB -0.267 29.901 30.300 -0.219 0.000 0.864 172 R HN 0.353 nan 8.270 nan 0.000 0.440 173 M N -0.220 119.321 119.600 -0.099 0.000 2.086 173 M HA -0.166 4.316 4.480 0.003 0.000 0.261 173 M C 2.178 178.461 176.300 -0.028 0.000 1.067 173 M CA 1.420 56.728 55.300 0.013 0.000 1.116 173 M CB -0.101 32.469 32.600 -0.051 0.000 1.348 173 M HN -0.006 nan 8.290 nan 0.000 0.407 174 V N -0.356 119.508 119.914 -0.084 0.000 2.332 174 V HA -0.323 3.799 4.120 0.003 0.000 0.248 174 V C 2.128 178.241 176.094 0.032 0.000 1.055 174 V CA 1.908 64.179 62.300 -0.048 0.000 1.038 174 V CB -1.115 30.668 31.823 -0.066 0.000 0.651 174 V HN 0.506 nan 8.190 nan 0.000 0.450 175 H N -1.286 117.673 119.070 -0.184 0.000 2.353 175 H HA -0.157 4.401 4.556 0.003 0.000 0.300 175 H C 2.471 177.709 175.328 -0.150 0.000 1.090 175 H CA 1.618 57.544 56.048 -0.203 0.000 1.327 175 H CB 0.004 29.595 29.762 -0.286 0.000 1.383 175 H HN 0.515 nan 8.280 nan 0.000 0.508 176 H N 0.539 119.652 119.070 0.071 0.000 2.321 176 H HA -0.104 4.454 4.556 0.004 0.000 0.300 176 H C 2.607 177.939 175.328 0.007 0.000 1.087 176 H CA 0.931 56.997 56.048 0.030 0.000 1.319 176 H CB -0.280 29.501 29.762 0.032 0.000 1.379 176 H HN 0.298 nan 8.280 nan 0.000 0.501 177 L N 0.069 121.363 121.223 0.118 0.000 2.027 177 L HA -0.124 4.219 4.340 0.003 0.000 0.206 177 L C 2.536 179.411 176.870 0.009 0.000 1.074 177 L CA 0.947 55.814 54.840 0.045 0.000 0.745 177 L CB -0.294 41.765 42.059 -0.000 0.000 0.898 177 L HN 0.158 nan 8.230 nan 0.000 0.433 178 I N -0.413 120.149 120.570 -0.013 0.000 2.546 178 I HA -0.114 4.058 4.170 0.003 0.000 0.255 178 I C 2.271 178.364 176.117 -0.039 0.000 1.163 178 I CA 0.986 62.263 61.300 -0.038 0.000 1.457 178 I CB -0.590 37.368 38.000 -0.070 0.000 1.092 178 I HN 0.247 nan 8.210 nan 0.000 0.434 179 G N 0.237 109.019 108.800 -0.030 0.000 2.848 179 G HA2 0.149 4.111 3.960 0.003 0.000 0.208 179 G HA3 0.149 4.111 3.960 0.003 0.000 0.208 179 G C 1.334 176.239 174.900 0.009 0.000 1.152 179 G CA 0.466 45.555 45.100 -0.019 0.000 0.789 179 G HN 0.534 nan 8.290 nan 0.000 0.531 180 G N -0.212 108.597 108.800 0.015 0.000 2.160 180 G HA2 -0.271 3.691 3.960 0.003 0.000 0.244 180 G HA3 -0.271 3.691 3.960 0.003 0.000 0.244 180 G C 0.961 175.877 174.900 0.026 0.000 1.022 180 G CA 0.495 45.605 45.100 0.018 0.000 0.741 180 G HN 0.535 nan 8.290 nan 0.000 0.508 181 R N -0.101 120.426 120.500 0.046 0.000 2.312 181 R HA 0.491 4.833 4.340 0.003 0.000 0.205 181 R C 1.786 178.100 176.300 0.023 0.000 0.904 181 R CA 1.186 57.309 56.100 0.037 0.000 1.052 181 R CB 0.247 30.584 30.300 0.063 0.000 1.014 181 R HN 1.679 nan 8.270 nan 0.000 0.503 182 G N 0.536 109.359 108.800 0.039 0.000 2.855 182 G HA2 -0.369 3.593 3.960 0.003 0.000 0.352 182 G HA3 -0.369 3.593 3.960 0.003 0.000 0.352 182 G C 0.596 175.535 174.900 0.066 0.000 1.415 182 G CA 0.048 45.167 45.100 0.032 0.000 0.871 182 G HN 0.234 nan 8.290 nan 0.000 0.543 183 M N -0.190 119.452 119.600 0.070 0.000 2.195 183 M HA -0.104 4.378 4.480 0.003 0.000 0.260 183 M C 2.579 178.990 176.300 0.185 0.000 1.066 183 M CA 2.582 57.973 55.300 0.152 0.000 1.089 183 M CB -0.221 32.392 32.600 0.022 0.000 1.377 183 M HN 0.625 nan 8.290 nan 0.000 0.411 184 K N 0.291 120.732 120.400 0.068 0.000 2.103 184 K HA -0.159 4.163 4.320 0.003 0.000 0.207 184 K C 1.662 178.243 176.600 -0.032 0.000 1.048 184 K CA 1.705 57.998 56.287 0.010 0.000 0.930 184 K CB -0.213 32.277 32.500 -0.016 0.000 0.716 184 K HN 0.469 nan 8.250 nan 0.000 0.444 185 A N 0.283 123.059 122.820 -0.073 0.000 1.970 185 A HA -0.103 4.219 4.320 0.003 0.000 0.216 185 A C 2.504 179.963 177.584 -0.209 0.000 1.170 185 A CA 1.225 53.101 52.037 -0.268 0.000 0.645 185 A CB -0.656 18.062 19.000 -0.470 0.000 0.816 185 A HN 0.486 nan 8.150 nan 0.000 0.447 186 C N -1.142 118.200 119.300 0.070 0.000 2.435 186 C HA 0.009 4.471 4.460 0.003 0.000 0.279 186 C C 2.693 177.892 174.990 0.349 0.000 1.321 186 C CA 1.167 60.355 59.018 0.283 0.000 1.752 186 C CB -1.132 26.861 27.740 0.422 0.000 1.959 186 C HN 0.652 nan 8.230 nan 0.000 0.500 187 R N 1.619 122.231 120.500 0.186 0.000 2.115 187 R HA -0.062 4.280 4.340 0.003 0.000 0.230 187 R C 1.915 178.156 176.300 -0.099 0.000 1.111 187 R CA 1.468 57.446 56.100 -0.203 0.000 0.976 187 R CB -0.562 29.505 30.300 -0.389 0.000 0.870 187 R HN 0.604 nan 8.270 nan 0.000 0.445 188 E N -0.543 119.621 120.200 -0.060 0.000 2.107 188 E HA -0.177 4.175 4.350 0.003 0.000 0.191 188 E C 1.630 178.229 176.600 -0.002 0.000 0.982 188 E CA 1.108 57.475 56.400 -0.055 0.000 0.809 188 E CB -0.030 29.616 29.700 -0.089 0.000 0.756 188 E HN 0.248 nan 8.360 nan 0.000 0.459 189 E N 1.003 121.229 120.200 0.042 0.000 2.106 189 E HA -0.111 4.241 4.350 0.003 0.000 0.192 189 E C 1.834 178.493 176.600 0.098 0.000 0.984 189 E CA 1.204 57.663 56.400 0.099 0.000 0.806 189 E CB -0.154 29.654 29.700 0.179 0.000 0.750 189 E HN 0.232 nan 8.360 nan 0.000 0.458 190 A N 0.661 123.565 122.820 0.139 0.000 1.933 190 A HA -0.182 4.140 4.320 0.003 0.000 0.218 190 A C 1.941 179.624 177.584 0.165 0.000 1.175 190 A CA 1.634 53.785 52.037 0.190 0.000 0.628 190 A CB -0.631 18.568 19.000 0.332 0.000 0.814 190 A HN 0.226 nan 8.150 nan 0.000 0.444 191 N N -0.263 118.486 118.700 0.082 0.000 2.166 191 N HA -0.105 4.637 4.740 0.003 0.000 0.186 191 N C 1.819 177.383 175.510 0.090 0.000 1.019 191 N CA 0.878 53.958 53.050 0.051 0.000 0.856 191 N CB -0.400 38.078 38.487 -0.015 0.000 0.993 191 N HN 0.362 nan 8.380 nan 0.000 0.426 192 R N 0.562 121.106 120.500 0.072 0.000 2.073 192 R HA -0.066 4.276 4.340 0.003 0.000 0.234 192 R C 2.062 178.442 176.300 0.133 0.000 1.134 192 R CA 0.576 56.724 56.100 0.081 0.000 0.952 192 R CB -0.953 29.378 30.300 0.052 0.000 0.850 192 R HN 0.213 nan 8.270 nan 0.000 0.433 193 L N 1.116 122.409 121.223 0.116 0.000 2.012 193 L HA -0.172 4.170 4.340 0.003 0.000 0.210 193 L C 2.407 179.431 176.870 0.257 0.000 1.073 193 L CA 1.813 56.730 54.840 0.128 0.000 0.748 193 L CB -0.692 41.347 42.059 -0.032 0.000 0.891 193 L HN 0.094 nan 8.230 nan 0.000 0.431 194 V N -2.968 117.104 119.914 0.262 0.000 2.667 194 V HA -0.243 3.879 4.120 0.003 0.000 0.252 194 V C 2.560 178.798 176.094 0.239 0.000 1.065 194 V CA 1.905 64.389 62.300 0.308 0.000 1.083 194 V CB -1.207 30.768 31.823 0.253 0.000 0.692 194 V HN 0.691 nan 8.190 nan 0.000 0.468 195 H N 0.158 119.295 119.070 0.112 0.000 2.389 195 H HA -0.073 4.485 4.556 0.003 0.000 0.299 195 H C 2.289 177.632 175.328 0.025 0.000 1.081 195 H CA 2.120 58.205 56.048 0.062 0.000 1.345 195 H CB 0.211 29.994 29.762 0.035 0.000 1.393 195 H HN 0.507 nan 8.280 nan 0.000 0.520 196 Q N -0.001 119.859 119.800 0.100 0.000 2.137 196 Q HA -0.013 4.329 4.340 0.003 0.000 0.198 196 Q C 0.158 175.950 176.000 -0.346 0.000 0.960 196 Q CA 0.919 56.654 55.803 -0.114 0.000 0.847 196 Q CB 0.250 28.935 28.738 -0.088 0.000 0.915 196 Q HN 0.600 nan 8.270 nan 0.000 0.448 197 H N 0.956 120.145 119.070 0.199 0.000 2.991 197 H HA 0.189 4.747 4.556 0.004 0.000 0.304 197 H C 0.986 176.439 175.328 0.208 0.000 1.040 197 H CA -0.279 55.901 56.048 0.219 0.000 1.410 197 H CB 1.083 31.072 29.762 0.379 0.000 1.529 197 H HN 0.127 nan 8.280 nan 0.000 0.509 198 R N 1.797 122.401 120.500 0.174 0.000 2.159 198 R HA -0.126 4.216 4.340 0.003 0.000 0.237 198 R C 0.247 176.630 176.300 0.139 0.000 1.131 198 R CA 1.100 57.281 56.100 0.134 0.000 0.982 198 R CB -0.366 29.958 30.300 0.040 0.000 0.868 198 R HN 0.362 nan 8.270 nan 0.000 0.453 199 D N 0.714 121.147 120.400 0.054 0.000 2.190 199 D HA -0.146 4.496 4.640 0.003 0.000 0.200 199 D C 1.493 177.759 176.300 -0.057 0.000 0.992 199 D CA 1.055 55.015 54.000 -0.068 0.000 0.854 199 D CB -0.311 40.345 40.800 -0.240 0.000 0.936 199 D HN 0.269 nan 8.370 nan 0.000 0.462 200 F N 0.059 120.106 119.950 0.160 0.000 2.699 200 F HA 0.001 4.530 4.527 0.003 0.000 0.298 200 F C 1.044 177.024 175.800 0.300 0.000 1.154 200 F CA -0.023 58.090 58.000 0.188 0.000 1.457 200 F CB -0.954 38.153 39.000 0.178 0.000 1.106 200 F HN -0.046 nan 8.300 nan 0.000 0.585 201 H N 0.395 119.632 119.070 0.279 0.000 3.167 201 H HA -0.096 4.462 4.556 0.003 0.000 0.306 201 H C 0.636 176.075 175.328 0.185 0.000 0.965 201 H CA 0.456 56.581 56.048 0.129 0.000 1.408 201 H CB 0.063 29.843 29.762 0.029 0.000 1.406 201 H HN 0.200 nan 8.280 nan 0.000 0.576 202 F N 1.483 121.441 119.950 0.013 0.000 2.724 202 F HA 0.468 4.997 4.527 0.004 0.000 0.310 202 F C -0.680 175.181 175.800 0.103 0.000 1.107 202 F CA -0.671 57.404 58.000 0.125 0.000 1.218 202 F CB 0.544 39.633 39.000 0.149 0.000 1.042 202 F HN 0.225 nan 8.300 nan 0.000 0.540 203 E N 2.590 122.657 120.200 -0.222 0.000 2.218 203 E HA 0.401 4.753 4.350 0.003 0.000 0.263 203 E C -2.698 173.973 176.600 0.117 0.000 0.879 203 E CA -1.928 54.439 56.400 -0.055 0.000 0.762 203 E CB 1.990 31.569 29.700 -0.202 0.000 1.166 203 E HN 0.037 nan 8.360 nan 0.000 0.415 204 P HA 0.095 nan 4.420 nan 0.000 0.274 204 P C -0.665 176.680 177.300 0.074 0.000 1.237 204 P CA -0.392 62.750 63.100 0.069 0.000 0.793 204 P CB 0.306 32.030 31.700 0.040 0.000 0.977 205 Y N 1.998 122.197 120.300 -0.167 0.000 2.359 205 Y HA 0.126 4.678 4.550 0.003 0.000 0.334 205 Y C 1.157 176.964 175.900 -0.155 0.000 1.058 205 Y CA 0.070 58.004 58.100 -0.276 0.000 1.244 205 Y CB 0.712 38.616 38.460 -0.927 0.000 1.187 205 Y HN 0.202 nan 8.280 nan 0.000 0.510 206 K N 4.249 124.310 120.400 -0.565 0.000 2.404 206 K HA 0.176 4.498 4.320 0.003 0.000 0.194 206 K C 1.077 177.313 176.600 -0.607 0.000 1.023 206 K CA 0.650 56.673 56.287 -0.441 0.000 1.094 206 K CB 0.009 32.386 32.500 -0.205 0.000 0.841 206 K HN 1.109 nan 8.250 nan 0.000 0.523 207 G N 1.897 109.914 108.800 -1.306 0.000 2.147 207 G HA2 -0.210 3.752 3.960 0.003 0.000 0.244 207 G HA3 -0.210 3.752 3.960 0.003 0.000 0.244 207 G C -0.156 174.590 174.900 -0.256 0.000 1.005 207 G CA -0.015 44.640 45.100 -0.742 0.000 0.713 207 G HN 0.192 nan 8.290 nan 0.000 0.515 208 Q N 0.276 119.951 119.800 -0.208 0.000 2.278 208 Q HA 0.615 4.957 4.340 0.003 0.000 0.257 208 Q C 0.736 176.797 176.000 0.102 0.000 0.928 208 Q CA 0.394 56.189 55.803 -0.013 0.000 0.932 208 Q CB 1.565 30.305 28.738 0.004 0.000 1.221 208 Q HN 0.786 nan 8.270 nan 0.000 0.434 209 S N -1.009 114.747 115.700 0.092 0.000 3.025 209 S HA 0.135 4.607 4.470 0.003 0.000 0.251 209 S C 0.414 175.034 174.600 0.034 0.000 0.954 209 S CA -0.468 57.795 58.200 0.106 0.000 1.092 209 S CB 0.047 63.334 63.200 0.144 0.000 1.079 209 S HN 0.467 nan 8.310 nan 0.000 0.543 210 S N 1.278 116.996 115.700 0.030 0.000 2.606 210 S HA 0.656 5.128 4.470 0.003 0.000 0.257 210 S C 1.479 176.083 174.600 0.006 0.000 1.327 210 S CA -0.132 58.058 58.200 -0.017 0.000 0.984 210 S CB 0.531 63.736 63.200 0.009 0.000 0.941 210 S HN 0.821 nan 8.310 nan 0.000 0.576 211 A N -0.205 122.599 122.820 -0.026 0.000 2.172 211 A HA 0.079 4.401 4.320 0.003 0.000 0.216 211 A C 0.682 178.326 177.584 0.099 0.000 1.154 211 A CA 0.423 52.467 52.037 0.012 0.000 0.701 211 A CB -0.995 18.002 19.000 -0.006 0.000 0.789 211 A HN 0.815 nan 8.150 nan 0.000 0.465 212 Y N 0.225 120.504 120.300 -0.034 0.000 2.805 212 Y HA 0.045 4.597 4.550 0.003 0.000 0.331 212 Y C 1.138 177.037 175.900 -0.002 0.000 1.241 212 Y CA -0.744 57.337 58.100 -0.032 0.000 1.546 212 Y CB 0.181 38.614 38.460 -0.045 0.000 1.248 212 Y HN 0.218 nan 8.280 nan 0.000 0.559 213 I N 5.819 126.330 120.570 -0.098 0.000 2.264 213 I HA -0.253 3.919 4.170 0.003 0.000 0.248 213 I C 1.794 177.832 176.117 -0.132 0.000 1.111 213 I CA 1.417 62.661 61.300 -0.092 0.000 1.382 213 I CB -0.459 37.545 38.000 0.007 0.000 1.060 213 I HN 0.630 nan 8.210 nan 0.000 0.418 214 V N 0.748 120.247 119.914 -0.692 0.000 2.255 214 V HA -0.317 3.805 4.120 0.003 0.000 0.247 214 V C 2.207 178.175 176.094 -0.210 0.000 1.051 214 V CA 2.303 64.212 62.300 -0.651 0.000 1.018 214 V CB -0.937 30.184 31.823 -1.169 0.000 0.641 214 V HN 0.374 nan 8.190 nan 0.000 0.445 215 D N -0.293 119.983 120.400 -0.206 0.000 2.117 215 D HA -0.137 4.505 4.640 0.003 0.000 0.197 215 D C 2.291 178.639 176.300 0.080 0.000 0.987 215 D CA 1.796 55.817 54.000 0.035 0.000 0.829 215 D CB -0.504 40.359 40.800 0.105 0.000 0.961 215 D HN 0.378 nan 8.370 nan 0.000 0.460 216 T N 0.631 115.206 114.554 0.035 0.000 2.708 216 T HA -0.104 4.248 4.350 0.003 0.000 0.266 216 T C 1.871 176.589 174.700 0.030 0.000 1.037 216 T CA 0.906 63.025 62.100 0.033 0.000 1.146 216 T CB -0.038 68.830 68.868 0.000 0.000 0.865 216 T HN 0.062 nan 8.240 nan 0.000 0.435 217 M N 1.177 120.813 119.600 0.061 0.000 2.175 217 M HA -0.007 4.476 4.480 0.003 0.000 0.264 217 M C 2.303 178.614 176.300 0.019 0.000 1.063 217 M CA 1.365 56.683 55.300 0.029 0.000 1.119 217 M CB -1.210 31.441 32.600 0.085 0.000 1.377 217 M HN 0.340 nan 8.290 nan 0.000 0.415 218 Q N -0.656 119.237 119.800 0.155 0.000 2.061 218 Q HA -0.142 4.200 4.340 0.003 0.000 0.204 218 Q C 2.033 178.082 176.000 0.080 0.000 0.984 218 Q CA 2.104 58.039 55.803 0.220 0.000 0.846 218 Q CB -0.329 28.627 28.738 0.365 0.000 0.902 218 Q HN 0.497 nan 8.270 nan 0.000 0.421 219 T N 0.512 115.142 114.554 0.128 0.000 2.674 219 T HA -0.122 4.230 4.350 0.003 0.000 0.265 219 T C 2.059 176.725 174.700 -0.058 0.000 1.039 219 T CA 1.419 63.534 62.100 0.025 0.000 1.150 219 T CB -0.342 68.667 68.868 0.234 0.000 0.864 219 T HN 0.038 nan 8.240 nan 0.000 0.427 220 V N 1.773 121.656 119.914 -0.052 0.000 2.255 220 V HA -0.147 3.975 4.120 0.003 0.000 0.247 220 V C 2.549 178.521 176.094 -0.203 0.000 1.051 220 V CA 1.641 63.877 62.300 -0.106 0.000 1.018 220 V CB -0.790 30.942 31.823 -0.150 0.000 0.641 220 V HN 0.425 nan 8.190 nan 0.000 0.445 221 L N -0.658 120.367 121.223 -0.329 0.000 2.056 221 L HA -0.192 4.150 4.340 0.003 0.000 0.207 221 L C 2.606 179.235 176.870 -0.401 0.000 1.078 221 L CA 2.070 56.613 54.840 -0.494 0.000 0.749 221 L CB -0.942 40.615 42.059 -0.837 0.000 0.901 221 L HN 0.467 nan 8.230 nan 0.000 0.433 222 H N -0.193 118.568 119.070 -0.516 0.000 2.267 222 H HA -0.241 4.317 4.556 0.003 0.000 0.297 222 H C 2.083 177.205 175.328 -0.343 0.000 1.080 222 H CA 2.178 58.012 56.048 -0.356 0.000 1.278 222 H CB -0.284 29.025 29.762 -0.755 0.000 1.365 222 H HN 0.206 nan 8.280 nan 0.000 0.489 223 Y N -1.185 118.902 120.300 -0.354 0.000 2.373 223 Y HA -0.120 4.432 4.550 0.003 0.000 0.293 223 Y C 2.344 178.112 175.900 -0.221 0.000 1.129 223 Y CA 1.084 58.992 58.100 -0.319 0.000 1.226 223 Y CB -0.806 37.546 38.460 -0.181 0.000 1.000 223 Y HN 0.357 nan 8.280 nan 0.000 0.549 224 Y N -0.626 119.529 120.300 -0.243 0.000 2.181 224 Y HA -0.237 4.315 4.550 0.004 0.000 0.288 224 Y C 1.601 177.297 175.900 -0.340 0.000 1.146 224 Y CA 1.333 59.222 58.100 -0.353 0.000 1.164 224 Y CB -0.759 37.353 38.460 -0.580 0.000 0.982 224 Y HN 0.032 nan 8.280 nan 0.000 0.515 225 F N -0.737 119.052 119.950 -0.269 0.000 2.512 225 F HA -0.008 4.521 4.527 0.004 0.000 0.296 225 F C 2.250 177.922 175.800 -0.214 0.000 1.110 225 F CA 1.144 58.974 58.000 -0.284 0.000 1.446 225 F CB -0.680 38.265 39.000 -0.092 0.000 1.092 225 F HN 0.047 nan 8.300 nan 0.000 0.554 226 V N -3.020 116.837 119.914 -0.095 0.000 3.647 226 V HA 0.217 4.339 4.120 0.003 0.000 0.279 226 V C 0.664 176.726 176.094 -0.053 0.000 1.314 226 V CA 0.585 62.828 62.300 -0.095 0.000 1.125 226 V CB -1.261 30.432 31.823 -0.217 0.000 0.907 226 V HN 0.235 nan 8.190 nan 0.000 0.434 227 T N -1.100 113.418 114.554 -0.059 0.000 2.949 227 T HA 0.632 4.984 4.350 0.003 0.000 0.287 227 T C 0.000 174.682 174.700 -0.031 0.000 1.034 227 T CA 0.249 62.329 62.100 -0.034 0.000 1.018 227 T CB 1.954 70.811 68.868 -0.019 0.000 1.135 227 T HN 0.431 nan 8.240 nan 0.000 0.532 228 D N -1.161 119.196 120.400 -0.072 0.000 2.556 228 D HA 0.198 4.840 4.640 0.003 0.000 0.237 228 D C 0.261 176.269 176.300 -0.488 0.000 1.296 228 D CA -0.178 53.752 54.000 -0.116 0.000 0.807 228 D CB -0.047 40.722 40.800 -0.051 0.000 1.084 228 D HN 0.834 nan 8.370 nan 0.000 0.510 229 T N -4.480 109.761 114.554 -0.522 0.000 2.868 229 T HA 0.360 4.712 4.350 0.003 0.000 0.306 229 T C 0.264 174.775 174.700 -0.314 0.000 1.224 229 T CA -0.868 60.832 62.100 -0.666 0.000 1.012 229 T CB 0.956 69.652 68.868 -0.287 0.000 1.221 229 T HN -0.164 nan 8.240 nan 0.000 0.499 230 F N 1.716 121.519 119.950 -0.244 0.000 2.095 230 F HA 0.014 4.543 4.527 0.003 0.000 0.298 230 F C 2.512 178.380 175.800 0.113 0.000 1.104 230 F CA 2.040 60.097 58.000 0.096 0.000 1.232 230 F CB -0.049 39.048 39.000 0.163 0.000 0.987 230 F HN 0.750 nan 8.300 nan 0.000 0.475 231 K N 0.228 120.808 120.400 0.300 0.000 2.009 231 K HA -0.219 4.104 4.320 0.003 0.000 0.210 231 K C 2.267 178.936 176.600 0.114 0.000 1.049 231 K CA 2.124 58.549 56.287 0.230 0.000 0.929 231 K CB -0.401 32.094 32.500 -0.008 0.000 0.714 231 K HN 0.460 nan 8.250 nan 0.000 0.440 232 S N 0.385 116.091 115.700 0.009 0.000 2.368 232 S HA -0.190 4.282 4.470 0.003 0.000 0.224 232 S C 2.440 177.011 174.600 -0.049 0.000 1.029 232 S CA 1.100 59.289 58.200 -0.019 0.000 0.988 232 S CB -1.061 62.117 63.200 -0.037 0.000 0.838 232 S HN 0.560 nan 8.310 nan 0.000 0.462 233 C N 1.227 120.489 119.300 -0.064 0.000 2.413 233 C HA 0.009 4.471 4.460 0.003 0.000 0.276 233 C C 2.539 177.431 174.990 -0.163 0.000 1.236 233 C CA 1.153 60.124 59.018 -0.079 0.000 1.735 233 C CB -1.536 26.186 27.740 -0.031 0.000 2.031 233 C HN 0.610 nan 8.230 nan 0.000 0.474 234 L N 0.679 121.763 121.223 -0.232 0.000 2.072 234 L HA 0.085 4.427 4.340 0.003 0.000 0.205 234 L C 2.230 178.994 176.870 -0.177 0.000 1.079 234 L CA 1.811 56.490 54.840 -0.269 0.000 0.752 234 L CB -0.762 41.066 42.059 -0.384 0.000 0.906 234 L HN 0.388 nan 8.230 nan 0.000 0.436 235 I N -0.906 119.630 120.570 -0.057 0.000 2.179 235 I HA -0.337 3.835 4.170 0.003 0.000 0.242 235 I C 2.466 178.494 176.117 -0.148 0.000 1.088 235 I CA 1.359 62.633 61.300 -0.043 0.000 1.357 235 I CB -0.276 37.765 38.000 0.069 0.000 1.051 235 I HN 0.385 nan 8.210 nan 0.000 0.409 236 Q N -0.241 119.421 119.800 -0.230 0.000 2.167 236 Q HA -0.157 4.185 4.340 0.003 0.000 0.202 236 Q C 2.194 177.701 176.000 -0.821 0.000 0.970 236 Q CA 1.867 57.392 55.803 -0.464 0.000 0.855 236 Q CB -0.184 28.281 28.738 -0.456 0.000 0.911 236 Q HN 0.515 nan 8.270 nan 0.000 0.438 237 T N 0.913 115.107 114.554 -0.601 0.000 2.668 237 T HA -0.128 4.224 4.350 0.003 0.000 0.262 237 T C 2.076 176.653 174.700 -0.205 0.000 1.045 237 T CA 1.735 63.597 62.100 -0.397 0.000 1.152 237 T CB -0.345 68.424 68.868 -0.166 0.000 0.864 237 T HN 0.357 nan 8.240 nan 0.000 0.419 238 V N 0.917 120.735 119.914 -0.161 0.000 2.626 238 V HA -0.017 4.105 4.120 0.003 0.000 0.252 238 V C 1.813 177.881 176.094 -0.043 0.000 1.067 238 V CA 1.451 63.704 62.300 -0.079 0.000 1.081 238 V CB -0.762 31.024 31.823 -0.062 0.000 0.686 238 V HN 0.382 nan 8.190 nan 0.000 0.468 239 N N 0.575 119.235 118.700 -0.066 0.000 2.550 239 N HA -0.125 4.617 4.740 0.003 0.000 0.186 239 N C 1.767 177.283 175.510 0.009 0.000 1.110 239 N CA 1.202 54.242 53.050 -0.017 0.000 0.912 239 N CB 0.018 38.496 38.487 -0.014 0.000 0.968 239 N HN 0.574 nan 8.380 nan 0.000 0.448 240 Q N 0.917 120.721 119.800 0.006 0.000 2.297 240 Q HA 0.057 4.399 4.340 0.003 0.000 0.204 240 Q C 0.898 176.948 176.000 0.082 0.000 0.962 240 Q CA 0.751 56.620 55.803 0.109 0.000 0.879 240 Q CB -0.261 28.626 28.738 0.247 0.000 0.947 240 Q HN 0.377 nan 8.270 nan 0.000 0.462 241 G N -1.709 107.115 108.800 0.039 0.000 2.562 241 G HA2 0.013 3.975 3.960 0.003 0.000 0.250 241 G HA3 0.013 3.975 3.960 0.003 0.000 0.250 241 G C 0.733 175.637 174.900 0.007 0.000 1.269 241 G CA 0.206 45.319 45.100 0.021 0.000 0.919 241 G HN 1.251 nan 8.290 nan 0.000 0.574 242 G N -0.398 108.387 108.800 -0.025 0.000 2.536 242 G HA2 -0.041 3.922 3.960 0.003 0.000 0.280 242 G HA3 -0.041 3.922 3.960 0.003 0.000 0.280 242 G C 0.296 175.093 174.900 -0.171 0.000 1.152 242 G CA 1.385 46.426 45.100 -0.097 0.000 0.970 242 G HN 2.106 nan 8.290 nan 0.000 0.549 243 D N 1.855 122.160 120.400 -0.158 0.000 2.713 243 D HA 0.637 5.280 4.640 0.003 0.000 0.229 243 D C 1.562 177.827 176.300 -0.060 0.000 1.136 243 D CA 1.207 55.115 54.000 -0.154 0.000 1.010 243 D CB -0.185 40.534 40.800 -0.135 0.000 1.084 243 D HN 0.821 nan 8.370 nan 0.000 0.495 244 A N 2.057 124.854 122.820 -0.039 0.000 2.015 244 A HA -0.168 4.154 4.320 0.003 0.000 0.219 244 A C 1.966 179.535 177.584 -0.026 0.000 1.163 244 A CA 1.296 53.319 52.037 -0.024 0.000 0.646 244 A CB -0.251 18.736 19.000 -0.022 0.000 0.806 244 A HN 0.625 nan 8.150 nan 0.000 0.448 245 D N -0.637 119.761 120.400 -0.004 0.000 2.144 245 D HA -0.139 4.503 4.640 0.003 0.000 0.199 245 D C 1.505 177.791 176.300 -0.024 0.000 0.984 245 D CA 1.965 55.962 54.000 -0.005 0.000 0.834 245 D CB -0.785 40.035 40.800 0.032 0.000 0.955 245 D HN 0.321 nan 8.370 nan 0.000 0.465 246 T N 0.242 114.781 114.554 -0.025 0.000 2.939 246 T HA -0.075 4.277 4.350 0.003 0.000 0.254 246 T C 2.186 176.853 174.700 -0.055 0.000 1.041 246 T CA 1.996 64.072 62.100 -0.041 0.000 1.142 246 T CB -0.368 68.479 68.868 -0.036 0.000 0.874 246 T HN 0.462 nan 8.240 nan 0.000 0.452 247 T N 0.756 115.284 114.554 -0.044 0.000 2.720 247 T HA -0.064 4.288 4.350 0.003 0.000 0.268 247 T C 2.280 176.936 174.700 -0.073 0.000 1.037 247 T CA 1.530 63.603 62.100 -0.044 0.000 1.144 247 T CB -1.129 67.737 68.868 -0.004 0.000 0.864 247 T HN 0.361 nan 8.240 nan 0.000 0.444 248 G N 1.362 110.116 108.800 -0.078 0.000 2.421 248 G HA2 0.071 4.033 3.960 0.003 0.000 0.216 248 G HA3 0.071 4.033 3.960 0.003 0.000 0.216 248 G C 1.966 176.800 174.900 -0.109 0.000 1.171 248 G CA 0.944 45.976 45.100 -0.112 0.000 0.775 248 G HN 0.763 nan 8.290 nan 0.000 0.543 249 A N 0.530 123.303 122.820 -0.078 0.000 1.902 249 A HA 0.087 4.409 4.320 0.003 0.000 0.217 249 A C 2.457 179.991 177.584 -0.082 0.000 1.181 249 A CA 1.325 53.327 52.037 -0.059 0.000 0.623 249 A CB -0.422 18.550 19.000 -0.046 0.000 0.818 249 A HN 0.353 nan 8.150 nan 0.000 0.443 250 L N -0.958 120.200 121.223 -0.109 0.000 2.056 250 L HA -0.163 4.179 4.340 0.003 0.000 0.207 250 L C 3.115 179.873 176.870 -0.188 0.000 1.078 250 L CA 1.011 55.763 54.840 -0.148 0.000 0.749 250 L CB -0.598 41.371 42.059 -0.150 0.000 0.901 250 L HN 0.446 nan 8.230 nan 0.000 0.433 251 A N 0.399 123.113 122.820 -0.176 0.000 1.902 251 A HA -0.124 4.198 4.320 0.003 0.000 0.217 251 A C 2.395 179.847 177.584 -0.221 0.000 1.181 251 A CA 1.736 53.651 52.037 -0.202 0.000 0.623 251 A CB -1.227 17.674 19.000 -0.165 0.000 0.818 251 A HN 0.439 nan 8.150 nan 0.000 0.443 252 G N -0.778 107.905 108.800 -0.196 0.000 2.422 252 G HA2 -0.245 3.717 3.960 0.003 0.000 0.218 252 G HA3 -0.245 3.717 3.960 0.003 0.000 0.218 252 G C 1.638 176.612 174.900 0.124 0.000 1.146 252 G CA 1.178 46.222 45.100 -0.094 0.000 0.769 252 G HN 0.493 nan 8.290 nan 0.000 0.547 253 M N -0.098 119.499 119.600 -0.005 0.000 2.065 253 M HA -0.001 4.481 4.480 0.003 0.000 0.259 253 M C 2.478 178.722 176.300 -0.095 0.000 1.069 253 M CA 1.467 56.744 55.300 -0.039 0.000 1.110 253 M CB -0.196 32.332 32.600 -0.121 0.000 1.328 253 M HN 0.219 nan 8.290 nan 0.000 0.405 254 L N -0.147 120.933 121.223 -0.238 0.000 2.056 254 L HA -0.112 4.230 4.340 0.003 0.000 0.207 254 L C 2.757 179.474 176.870 -0.255 0.000 1.078 254 L CA 1.077 55.649 54.840 -0.446 0.000 0.749 254 L CB -0.944 40.526 42.059 -0.981 0.000 0.901 254 L HN 0.402 nan 8.230 nan 0.000 0.433 255 A N 0.320 123.118 122.820 -0.036 0.000 1.930 255 A HA -0.086 4.236 4.320 0.003 0.000 0.217 255 A C 2.385 180.226 177.584 0.428 0.000 1.175 255 A CA 1.571 53.776 52.037 0.280 0.000 0.627 255 A CB -1.119 18.020 19.000 0.230 0.000 0.815 255 A HN 0.435 nan 8.150 nan 0.000 0.443 256 G N -0.494 108.565 108.800 0.431 0.000 2.418 256 G HA2 0.027 3.989 3.960 0.003 0.000 0.217 256 G HA3 0.027 3.989 3.960 0.003 0.000 0.217 256 G C 1.662 176.635 174.900 0.121 0.000 1.158 256 G CA 1.263 46.554 45.100 0.319 0.000 0.771 256 G HN 0.782 nan 8.290 nan 0.000 0.545 257 A N 0.008 122.849 122.820 0.035 0.000 2.014 257 A HA 0.125 4.447 4.320 0.003 0.000 0.218 257 A C 2.473 180.023 177.584 -0.055 0.000 1.163 257 A CA 2.163 54.186 52.037 -0.024 0.000 0.652 257 A CB -0.434 18.529 19.000 -0.062 0.000 0.808 257 A HN 0.294 nan 8.150 nan 0.000 0.449 258 T N -1.444 113.033 114.554 -0.129 0.000 2.852 258 T HA -0.021 4.331 4.350 0.003 0.000 0.256 258 T C 1.338 175.842 174.700 -0.326 0.000 1.038 258 T CA 1.563 63.468 62.100 -0.326 0.000 1.141 258 T CB -0.328 68.148 68.868 -0.652 0.000 0.869 258 T HN 0.594 nan 8.240 nan 0.000 0.439 259 Y N 0.921 121.297 120.300 0.127 0.000 2.442 259 Y HA 0.499 5.051 4.550 0.003 0.000 0.250 259 Y C 1.475 177.412 175.900 0.063 0.000 1.113 259 Y CA -0.332 57.827 58.100 0.097 0.000 1.273 259 Y CB 0.020 38.556 38.460 0.127 0.000 1.138 259 Y HN 0.377 nan 8.280 nan 0.000 0.522 260 G N 0.178 109.073 108.800 0.159 0.000 2.699 260 G HA2 -0.212 3.750 3.960 0.003 0.000 0.686 260 G HA3 -0.212 3.750 3.960 0.003 0.000 0.686 260 G C 0.434 175.355 174.900 0.035 0.000 1.301 260 G CA -0.374 44.774 45.100 0.080 0.000 0.816 260 G HN 0.221 nan 8.290 nan 0.000 0.595 261 V N -0.177 119.733 119.914 -0.006 0.000 2.490 261 V HA -0.049 4.073 4.120 0.003 0.000 0.250 261 V C 2.116 178.162 176.094 -0.080 0.000 1.061 261 V CA 3.056 65.319 62.300 -0.061 0.000 1.064 261 V CB -0.395 31.407 31.823 -0.036 0.000 0.670 261 V HN 0.697 nan 8.190 nan 0.000 0.461 262 D N -0.449 119.930 120.400 -0.035 0.000 2.349 262 D HA -0.012 4.630 4.640 0.003 0.000 0.224 262 D C 1.399 177.670 176.300 -0.049 0.000 1.029 262 D CA 0.654 54.630 54.000 -0.041 0.000 0.879 262 D CB 0.018 40.808 40.800 -0.017 0.000 0.906 262 D HN 0.526 nan 8.370 nan 0.000 0.528 263 D N -0.643 119.734 120.400 -0.039 0.000 2.348 263 D HA 0.086 4.728 4.640 0.003 0.000 0.211 263 D C 0.226 176.454 176.300 -0.120 0.000 0.998 263 D CA 0.061 54.046 54.000 -0.026 0.000 0.873 263 D CB 0.368 41.228 40.800 0.101 0.000 0.925 263 D HN 0.169 nan 8.370 nan 0.000 0.524 264 I N 1.998 122.384 120.570 -0.307 0.000 2.452 264 I HA 0.152 4.324 4.170 0.003 0.000 0.287 264 I C -1.969 174.015 176.117 -0.222 0.000 1.079 264 I CA -1.873 59.139 61.300 -0.480 0.000 1.387 264 I CB 0.850 38.456 38.000 -0.657 0.000 1.404 264 I HN -0.187 nan 8.210 nan 0.000 0.522 265 P HA -0.007 nan 4.420 nan 0.000 0.260 265 P C 0.508 177.695 177.300 -0.187 0.000 1.172 265 P CA 0.390 63.294 63.100 -0.326 0.000 0.760 265 P CB 0.581 31.801 31.700 -0.800 0.000 0.773 266 S N 2.999 118.612 115.700 -0.145 0.000 2.387 266 S HA -0.159 4.313 4.470 0.003 0.000 0.230 266 S C 2.206 176.781 174.600 -0.041 0.000 1.035 266 S CA 1.741 59.895 58.200 -0.076 0.000 1.014 266 S CB -0.877 62.282 63.200 -0.067 0.000 0.836 266 S HN 0.730 nan 8.310 nan 0.000 0.466 267 G N 0.692 109.441 108.800 -0.085 0.000 2.440 267 G HA2 -0.218 3.744 3.960 0.003 0.000 0.218 267 G HA3 -0.218 3.744 3.960 0.003 0.000 0.218 267 G C 1.054 176.030 174.900 0.126 0.000 1.154 267 G CA 0.877 45.964 45.100 -0.023 0.000 0.767 267 G HN 0.453 nan 8.290 nan 0.000 0.552 268 W N 0.674 121.965 121.300 -0.016 0.000 2.355 268 W HA 0.141 4.803 4.660 0.003 0.000 0.309 268 W C 2.603 179.113 176.519 -0.014 0.000 1.206 268 W CA 0.143 57.484 57.345 -0.007 0.000 1.284 268 W CB -1.285 28.185 29.460 0.017 0.000 1.145 268 W HN 0.116 nan 8.180 nan 0.000 0.502 269 L N 0.789 122.134 121.223 0.203 0.000 2.042 269 L HA -0.274 4.068 4.340 0.003 0.000 0.210 269 L C 2.661 179.569 176.870 0.063 0.000 1.076 269 L CA 2.140 57.034 54.840 0.090 0.000 0.749 269 L CB -1.169 40.907 42.059 0.028 0.000 0.893 269 L HN 0.060 nan 8.230 nan 0.000 0.432 270 S N -0.860 114.876 115.700 0.061 0.000 2.423 270 S HA -0.143 4.329 4.470 0.003 0.000 0.231 270 S C 1.882 176.511 174.600 0.048 0.000 1.014 270 S CA 0.675 58.900 58.200 0.041 0.000 0.965 270 S CB -0.105 63.113 63.200 0.031 0.000 0.785 270 S HN 0.262 nan 8.310 nan 0.000 0.495 271 K N 1.027 121.471 120.400 0.074 0.000 2.366 271 K HA 0.307 4.629 4.320 0.003 0.000 0.198 271 K C 0.651 177.276 176.600 0.041 0.000 1.044 271 K CA -0.041 56.284 56.287 0.063 0.000 0.973 271 K CB -0.674 31.879 32.500 0.087 0.000 0.767 271 K HN 0.480 nan 8.250 nan 0.000 0.475 272 L N 2.168 123.414 121.223 0.037 0.000 2.485 272 L HA -0.031 4.311 4.340 0.003 0.000 0.275 272 L C 0.534 177.410 176.870 0.010 0.000 1.207 272 L CA -0.352 54.498 54.840 0.018 0.000 0.855 272 L CB 0.054 42.119 42.059 0.010 0.000 1.114 272 L HN 0.103 nan 8.230 nan 0.000 0.485 273 D N 2.143 122.546 120.400 0.005 0.000 2.525 273 D HA -0.105 4.537 4.640 0.003 0.000 0.235 273 D C 1.042 177.339 176.300 -0.005 0.000 1.137 273 D CA 0.274 54.275 54.000 0.002 0.000 0.868 273 D CB 0.808 41.610 40.800 0.003 0.000 1.180 273 D HN 0.463 nan 8.370 nan 0.000 0.465 274 M N 3.141 122.739 119.600 -0.003 0.000 2.149 274 M HA -0.213 4.269 4.480 0.003 0.000 0.261 274 M C 1.498 177.789 176.300 -0.015 0.000 1.064 274 M CA 1.653 56.948 55.300 -0.008 0.000 1.102 274 M CB 0.036 32.634 32.600 -0.004 0.000 1.369 274 M HN 0.353 nan 8.290 nan 0.000 0.408 275 K N -0.673 119.720 120.400 -0.012 0.000 2.097 275 K HA -0.071 4.252 4.320 0.003 0.000 0.205 275 K C 1.669 178.251 176.600 -0.031 0.000 1.050 275 K CA 1.058 57.335 56.287 -0.016 0.000 0.938 275 K CB -0.200 32.298 32.500 -0.005 0.000 0.718 275 K HN 0.208 nan 8.250 nan 0.000 0.442 276 V N 1.158 121.053 119.914 -0.031 0.000 2.295 276 V HA -0.251 3.872 4.120 0.003 0.000 0.246 276 V C 2.273 178.310 176.094 -0.095 0.000 1.049 276 V CA 1.951 64.218 62.300 -0.054 0.000 1.024 276 V CB -0.357 31.445 31.823 -0.035 0.000 0.648 276 V HN 0.421 nan 8.190 nan 0.000 0.447 277 E N 0.293 120.450 120.200 -0.072 0.000 2.085 277 E HA -0.293 4.059 4.350 0.003 0.000 0.194 277 E C 2.457 179.002 176.600 -0.091 0.000 0.994 277 E CA 1.636 57.986 56.400 -0.082 0.000 0.801 277 E CB -0.106 29.567 29.700 -0.045 0.000 0.743 277 E HN 0.471 nan 8.360 nan 0.000 0.453 278 R N 0.429 120.891 120.500 -0.064 0.000 2.081 278 R HA -0.207 4.135 4.340 0.003 0.000 0.235 278 R C 2.296 178.552 176.300 -0.073 0.000 1.131 278 R CA 1.930 57.999 56.100 -0.052 0.000 0.960 278 R CB -0.144 30.137 30.300 -0.032 0.000 0.856 278 R HN 0.059 nan 8.270 nan 0.000 0.436 279 E N 0.506 120.651 120.200 -0.091 0.000 2.106 279 E HA -0.126 4.226 4.350 0.003 0.000 0.192 279 E C 1.817 178.299 176.600 -0.198 0.000 0.984 279 E CA 1.283 57.619 56.400 -0.106 0.000 0.806 279 E CB -0.161 29.490 29.700 -0.083 0.000 0.750 279 E HN 0.430 nan 8.360 nan 0.000 0.458 280 I N 0.426 120.805 120.570 -0.319 0.000 2.163 280 I HA -0.328 3.844 4.170 0.003 0.000 0.243 280 I C 2.532 178.451 176.117 -0.331 0.000 1.085 280 I CA 1.468 62.413 61.300 -0.591 0.000 1.347 280 I CB -0.265 37.342 38.000 -0.655 0.000 1.044 280 I HN 0.108 nan 8.210 nan 0.000 0.408 281 R N 0.343 120.739 120.500 -0.174 0.000 2.091 281 R HA -0.170 4.172 4.340 0.003 0.000 0.238 281 R C 2.446 178.737 176.300 -0.015 0.000 1.136 281 R CA 1.397 57.460 56.100 -0.062 0.000 0.959 281 R CB -0.419 29.869 30.300 -0.020 0.000 0.856 281 R HN 0.383 nan 8.270 nan 0.000 0.437 282 R N 0.618 121.100 120.500 -0.031 0.000 2.081 282 R HA -0.124 4.218 4.340 0.003 0.000 0.235 282 R C 2.429 178.738 176.300 0.016 0.000 1.131 282 R CA 1.374 57.474 56.100 0.000 0.000 0.960 282 R CB -0.171 30.124 30.300 -0.009 0.000 0.856 282 R HN 0.359 nan 8.270 nan 0.000 0.436 283 Q N 0.077 119.871 119.800 -0.010 0.000 2.084 283 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 283 Q C 2.250 178.319 176.000 0.115 0.000 0.978 283 Q CA 1.396 57.234 55.803 0.059 0.000 0.844 283 Q CB -0.021 28.764 28.738 0.078 0.000 0.898 283 Q HN 0.178 nan 8.270 nan 0.000 0.426 284 V N 1.733 121.702 119.914 0.091 0.000 2.287 284 V HA -0.281 3.841 4.120 0.003 0.000 0.248 284 V C 1.569 177.713 176.094 0.083 0.000 1.053 284 V CA 2.143 64.499 62.300 0.094 0.000 1.027 284 V CB -0.491 31.327 31.823 -0.008 0.000 0.646 284 V HN 0.340 nan 8.190 nan 0.000 0.447 285 D N 0.189 120.657 120.400 0.113 0.000 2.117 285 D HA -0.112 4.530 4.640 0.003 0.000 0.197 285 D C 2.177 178.535 176.300 0.097 0.000 0.987 285 D CA 1.627 55.711 54.000 0.140 0.000 0.829 285 D CB -0.376 40.503 40.800 0.132 0.000 0.961 285 D HN 0.459 nan 8.370 nan 0.000 0.460 286 A N 0.381 123.250 122.820 0.083 0.000 1.898 286 A HA -0.102 4.220 4.320 0.003 0.000 0.216 286 A C 2.044 179.681 177.584 0.089 0.000 1.181 286 A CA 0.808 52.891 52.037 0.076 0.000 0.620 286 A CB -0.478 18.562 19.000 0.067 0.000 0.819 286 A HN 0.117 nan 8.150 nan 0.000 0.442 287 L N -0.286 120.998 121.223 0.102 0.000 2.056 287 L HA -0.049 4.293 4.340 0.003 0.000 0.207 287 L C 2.436 179.357 176.870 0.084 0.000 1.078 287 L CA 1.296 56.200 54.840 0.107 0.000 0.749 287 L CB -1.049 41.077 42.059 0.113 0.000 0.901 287 L HN 0.356 nan 8.230 nan 0.000 0.433 288 L N -1.178 120.089 121.223 0.073 0.000 2.083 288 L HA -0.194 4.148 4.340 0.003 0.000 0.209 288 L C 2.594 179.501 176.870 0.061 0.000 1.083 288 L CA 1.080 55.956 54.840 0.060 0.000 0.752 288 L CB -0.680 41.429 42.059 0.083 0.000 0.899 288 L HN 0.261 nan 8.230 nan 0.000 0.433 289 A N -0.021 122.840 122.820 0.068 0.000 1.873 289 A HA -0.207 4.115 4.320 0.003 0.000 0.215 289 A C 2.177 179.799 177.584 0.064 0.000 1.186 289 A CA 1.387 53.458 52.037 0.057 0.000 0.616 289 A CB -0.675 18.357 19.000 0.053 0.000 0.823 289 A HN 0.296 nan 8.150 nan 0.000 0.442 290 L N 0.124 121.399 121.223 0.087 0.000 2.043 290 L HA -0.149 4.193 4.340 0.003 0.000 0.212 290 L C 2.614 179.569 176.870 0.142 0.000 1.075 290 L CA 2.329 57.242 54.840 0.121 0.000 0.752 290 L CB -0.905 41.257 42.059 0.171 0.000 0.891 290 L HN 0.359 nan 8.230 nan 0.000 0.432 291 A N -1.123 121.766 122.820 0.114 0.000 2.019 291 A HA 0.163 4.485 4.320 0.003 0.000 0.219 291 A C 1.916 179.550 177.584 0.083 0.000 1.164 291 A CA 1.488 53.578 52.037 0.089 0.000 0.644 291 A CB -0.981 18.015 19.000 -0.006 0.000 0.805 291 A HN 1.066 nan 8.150 nan 0.000 0.449 292 G N -2.601 106.231 108.800 0.052 0.000 2.163 292 G HA2 -0.149 3.813 3.960 0.003 0.000 0.213 292 G HA3 -0.149 3.813 3.960 0.003 0.000 0.213 292 G C 0.076 174.985 174.900 0.016 0.000 0.991 292 G CA 0.206 45.323 45.100 0.029 0.000 0.653 292 G HN 0.431 nan 8.290 nan 0.000 0.518 293 L N 0.000 121.233 121.223 0.017 0.000 2.949 293 L HA 0.000 4.342 4.340 0.003 0.000 0.249 293 L CA 0.000 54.847 54.840 0.012 0.000 0.813 293 L CB 0.000 42.059 42.059 0.000 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502