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 3di0_1_B DATA FIRST_RESID 2 DATA SEQUENCE THLFEGVGVA LTTPFTNNKV NIEALKTHVN FLLENNAQAI IVNGTTAESP DATA SEQUENCE TLTTDEKERI LKTVIDLVDK RVPVIAGTGT NDTEKSIQAS IQAKALGADA DATA SEQUENCE IMLITPYYNK TNQRGLVKHF EAIADAVKLP VVLYNVPSRT NMTIEPETVE DATA SEQUENCE ILSQHPYIVA LKDATNDFEY LEEVKKRIDT NSFALYSGND DNVVEYYQRG DATA SEQUENCE GQGVISVIAN VIPKEFQALY DAQQSGLDIQ DQFKPIGTLL SALSVDINPI DATA SEQUENCE PIKALTSYLG FGNYELRLPL VSLEDTDTKV LRETYDTFKA GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.597 174.700 -0.172 0.000 1.109 2 T CA 0.000 61.977 62.100 -0.206 0.000 1.349 2 T CB 0.000 68.727 68.868 -0.234 0.000 0.612 3 H N 1.047 120.101 119.070 -0.026 0.000 2.615 3 H HA 0.409 4.966 4.556 0.003 0.000 0.363 3 H C 1.448 176.773 175.328 -0.005 0.000 1.148 3 H CA -0.500 55.520 56.048 -0.046 0.000 1.401 3 H CB 1.035 30.743 29.762 -0.090 0.000 1.461 3 H HN -0.033 nan 8.280 nan 0.000 0.588 4 L N 1.323 122.631 121.223 0.142 0.000 2.021 4 L HA -0.204 4.138 4.340 0.003 0.000 0.215 4 L C 0.290 177.308 176.870 0.246 0.000 1.074 4 L CA 1.610 56.548 54.840 0.165 0.000 0.760 4 L CB -0.216 41.964 42.059 0.202 0.000 0.889 4 L HN 0.544 nan 8.230 nan 0.000 0.433 5 F N -3.590 116.419 119.950 0.099 0.000 2.831 5 F HA 0.671 5.200 4.527 0.002 0.000 0.318 5 F C -1.090 174.764 175.800 0.089 0.000 1.174 5 F CA -1.362 56.657 58.000 0.032 0.000 0.918 5 F CB 1.315 40.263 39.000 -0.086 0.000 1.364 5 F HN -0.322 nan 8.300 nan 0.000 0.475 6 E N 0.340 120.653 120.200 0.189 0.000 2.356 6 E HA 0.569 4.920 4.350 0.003 0.000 0.275 6 E C -0.124 176.401 176.600 -0.127 0.000 0.904 6 E CA -0.409 55.993 56.400 0.003 0.000 0.757 6 E CB 2.349 32.081 29.700 0.054 0.000 1.232 6 E HN 1.276 nan 8.360 nan 0.000 0.442 7 G N 0.532 108.945 108.800 -0.646 0.000 2.496 7 G HA2 -0.242 3.719 3.960 0.003 0.000 0.243 7 G HA3 -0.242 3.719 3.960 0.003 0.000 0.243 7 G C -0.772 173.962 174.900 -0.278 0.000 1.176 7 G CA -0.363 44.033 45.100 -1.172 0.000 0.940 7 G HN 0.473 nan 8.290 nan 0.000 0.573 8 V N 2.411 122.212 119.914 -0.189 0.000 2.364 8 V HA 0.623 4.745 4.120 0.003 0.000 0.272 8 V C 1.205 177.181 176.094 -0.196 0.000 1.036 8 V CA 0.430 62.705 62.300 -0.043 0.000 0.880 8 V CB 0.594 32.451 31.823 0.058 0.000 0.991 8 V HN 1.495 nan 8.190 nan 0.000 0.460 9 G N 3.721 112.347 108.800 -0.290 0.000 2.389 9 G HA2 0.578 4.540 3.960 0.003 0.000 0.328 9 G HA3 0.578 4.540 3.960 0.003 0.000 0.328 9 G C -0.784 173.951 174.900 -0.274 0.000 1.133 9 G CA -0.473 44.293 45.100 -0.556 0.000 0.891 9 G HN 0.534 nan 8.290 nan 0.000 0.485 10 V N 1.179 120.929 119.914 -0.274 0.000 2.394 10 V HA 0.539 4.660 4.120 0.003 0.000 0.282 10 V C 0.739 176.720 176.094 -0.189 0.000 1.031 10 V CA -0.835 61.353 62.300 -0.186 0.000 0.881 10 V CB 1.288 32.997 31.823 -0.189 0.000 0.982 10 V HN 0.977 nan 8.190 nan 0.000 0.451 11 A N 5.795 128.528 122.820 -0.145 0.000 2.671 11 A HA 0.491 4.813 4.320 0.003 0.000 0.306 11 A C -0.323 177.190 177.584 -0.117 0.000 1.473 11 A CA -0.165 51.791 52.037 -0.135 0.000 1.155 11 A CB -0.407 18.525 19.000 -0.114 0.000 1.123 11 A HN 0.820 nan 8.150 nan 0.000 0.545 12 L N 2.699 123.837 121.223 -0.142 0.000 2.456 12 L HA 0.294 4.636 4.340 0.003 0.000 0.272 12 L C 0.805 177.615 176.870 -0.101 0.000 1.189 12 L CA 0.816 55.563 54.840 -0.155 0.000 0.846 12 L CB 0.949 42.886 42.059 -0.204 0.000 1.111 12 L HN 0.558 nan 8.230 nan 0.000 0.475 13 T N 2.913 117.431 114.554 -0.060 0.000 2.922 13 T HA 0.369 4.721 4.350 0.003 0.000 0.285 13 T C -0.348 174.299 174.700 -0.087 0.000 1.005 13 T CA -0.351 61.726 62.100 -0.038 0.000 1.061 13 T CB 0.587 69.477 68.868 0.036 0.000 1.007 13 T HN 0.765 nan 8.240 nan 0.000 0.502 14 T N 6.223 120.667 114.554 -0.184 0.000 2.749 14 T HA 0.456 4.807 4.350 0.003 0.000 0.287 14 T C -2.484 171.945 174.700 -0.453 0.000 0.970 14 T CA -1.103 60.795 62.100 -0.337 0.000 0.980 14 T CB 1.230 69.795 68.868 -0.504 0.000 0.924 14 T HN 0.395 nan 8.240 nan 0.000 0.456 15 P HA 0.358 nan 4.420 nan 0.000 0.286 15 P C -1.010 176.183 177.300 -0.178 0.000 1.321 15 P CA -0.381 62.622 63.100 -0.162 0.000 0.790 15 P CB 0.036 31.727 31.700 -0.016 0.000 0.897 16 F N 1.522 121.500 119.950 0.047 0.000 2.421 16 F HA 0.405 4.933 4.527 0.002 0.000 0.337 16 F C 0.929 176.745 175.800 0.028 0.000 1.105 16 F CA -0.377 57.641 58.000 0.030 0.000 1.049 16 F CB 1.770 40.782 39.000 0.020 0.000 1.139 16 F HN 0.084 nan 8.300 nan 0.000 0.479 17 T N 2.667 117.359 114.554 0.231 0.000 2.847 17 T HA 0.166 4.517 4.350 0.003 0.000 0.291 17 T C -0.277 174.473 174.700 0.083 0.000 0.998 17 T CA -0.745 61.431 62.100 0.126 0.000 0.967 17 T CB 0.774 69.692 68.868 0.085 0.000 0.954 17 T HN 0.618 nan 8.240 nan 0.000 0.441 18 N N 3.173 121.901 118.700 0.047 0.000 2.725 18 N HA -0.233 4.509 4.740 0.003 0.000 0.251 18 N C 0.322 175.815 175.510 -0.029 0.000 1.031 18 N CA 1.147 54.199 53.050 0.003 0.000 0.720 18 N CB -1.282 37.207 38.487 0.004 0.000 0.930 18 N HN 0.845 nan 8.380 nan 0.000 0.543 19 N N -1.830 116.830 118.700 -0.067 0.000 2.776 19 N HA -0.232 4.510 4.740 0.003 0.000 0.250 19 N C -1.507 173.932 175.510 -0.118 0.000 1.112 19 N CA 1.875 54.787 53.050 -0.230 0.000 0.733 19 N CB -0.647 37.701 38.487 -0.231 0.000 1.097 19 N HN 0.739 nan 8.380 nan 0.000 0.558 20 K N -0.747 119.696 120.400 0.072 0.000 2.422 20 K HA 0.507 4.828 4.320 0.003 0.000 0.251 20 K C -0.467 176.305 176.600 0.286 0.000 0.933 20 K CA -0.942 55.429 56.287 0.140 0.000 0.798 20 K CB 2.198 34.741 32.500 0.071 0.000 1.238 20 K HN -0.085 nan 8.250 nan 0.000 0.428 21 V N 2.846 122.931 119.914 0.285 0.000 2.509 21 V HA -0.083 4.039 4.120 0.003 0.000 0.297 21 V C 0.343 176.500 176.094 0.106 0.000 1.014 21 V CA 0.071 62.482 62.300 0.186 0.000 1.127 21 V CB -0.139 31.750 31.823 0.110 0.000 0.925 21 V HN 0.681 nan 8.190 nan 0.000 0.480 22 N N 5.967 124.714 118.700 0.078 0.000 2.521 22 N HA 0.166 4.907 4.740 0.003 0.000 0.236 22 N C 0.825 176.358 175.510 0.038 0.000 1.067 22 N CA -0.428 52.658 53.050 0.060 0.000 0.939 22 N CB 0.752 39.278 38.487 0.065 0.000 1.201 22 N HN 0.480 nan 8.380 nan 0.000 0.511 23 I N 1.983 122.573 120.570 0.034 0.000 2.179 23 I HA -0.197 3.974 4.170 0.003 0.000 0.242 23 I C 1.821 177.953 176.117 0.025 0.000 1.088 23 I CA 1.107 62.420 61.300 0.022 0.000 1.357 23 I CB -0.586 37.426 38.000 0.020 0.000 1.051 23 I HN 0.498 nan 8.210 nan 0.000 0.409 24 E N 0.912 121.132 120.200 0.033 0.000 2.077 24 E HA -0.140 4.211 4.350 0.003 0.000 0.193 24 E C 2.320 178.955 176.600 0.058 0.000 0.989 24 E CA 1.440 57.864 56.400 0.039 0.000 0.800 24 E CB -0.368 29.354 29.700 0.036 0.000 0.746 24 E HN 0.471 nan 8.360 nan 0.000 0.452 25 A N 1.360 124.221 122.820 0.068 0.000 1.930 25 A HA -0.099 4.222 4.320 0.003 0.000 0.217 25 A C 2.311 179.953 177.584 0.096 0.000 1.175 25 A CA 1.023 53.127 52.037 0.112 0.000 0.627 25 A CB -0.712 18.355 19.000 0.111 0.000 0.815 25 A HN 0.276 nan 8.150 nan 0.000 0.443 26 L N -0.555 120.694 121.223 0.042 0.000 2.043 26 L HA -0.260 4.081 4.340 0.003 0.000 0.212 26 L C 2.498 179.362 176.870 -0.011 0.000 1.075 26 L CA 2.097 56.938 54.840 0.001 0.000 0.752 26 L CB -0.276 41.770 42.059 -0.021 0.000 0.891 26 L HN 0.372 nan 8.230 nan 0.000 0.432 27 K N -1.157 119.250 120.400 0.011 0.000 2.025 27 K HA -0.126 4.195 4.320 0.003 0.000 0.207 27 K C 1.924 178.544 176.600 0.033 0.000 1.049 27 K CA 1.884 58.176 56.287 0.009 0.000 0.933 27 K CB -0.281 32.229 32.500 0.017 0.000 0.714 27 K HN 0.364 nan 8.250 nan 0.000 0.438 28 T N 0.084 114.686 114.554 0.080 0.000 2.746 28 T HA -0.203 4.148 4.350 0.003 0.000 0.267 28 T C 1.698 176.479 174.700 0.134 0.000 1.039 28 T CA 1.333 63.521 62.100 0.146 0.000 1.142 28 T CB -0.380 68.613 68.868 0.208 0.000 0.866 28 T HN 0.410 nan 8.240 nan 0.000 0.444 29 H N 0.086 119.027 119.070 -0.214 0.000 2.321 29 H HA -0.055 4.503 4.556 0.002 0.000 0.300 29 H C 2.250 177.398 175.328 -0.301 0.000 1.087 29 H CA 1.076 56.685 56.048 -0.730 0.000 1.319 29 H CB -0.001 29.190 29.762 -0.953 0.000 1.379 29 H HN 0.109 nan 8.280 nan 0.000 0.501 30 V N 1.556 121.362 119.914 -0.181 0.000 2.332 30 V HA -0.285 3.837 4.120 0.003 0.000 0.248 30 V C 2.061 178.107 176.094 -0.080 0.000 1.055 30 V CA 1.846 64.031 62.300 -0.191 0.000 1.038 30 V CB -0.457 31.274 31.823 -0.154 0.000 0.651 30 V HN 0.554 nan 8.190 nan 0.000 0.450 31 N N -0.172 118.527 118.700 -0.002 0.000 2.120 31 N HA -0.177 4.565 4.740 0.003 0.000 0.188 31 N C 1.697 177.258 175.510 0.085 0.000 1.024 31 N CA 1.596 54.667 53.050 0.035 0.000 0.852 31 N CB -0.574 37.952 38.487 0.065 0.000 1.003 31 N HN 0.531 nan 8.380 nan 0.000 0.424 32 F N 1.908 121.861 119.950 0.004 0.000 2.091 32 F HA -0.165 4.363 4.527 0.002 0.000 0.299 32 F C 2.024 177.830 175.800 0.010 0.000 1.103 32 F CA 1.309 59.346 58.000 0.062 0.000 1.228 32 F CB -0.333 38.766 39.000 0.164 0.000 0.984 32 F HN -0.043 nan 8.300 nan 0.000 0.477 33 L N -0.826 120.362 121.223 -0.059 0.000 2.005 33 L HA -0.214 4.128 4.340 0.003 0.000 0.207 33 L C 2.442 179.197 176.870 -0.191 0.000 1.072 33 L CA 0.516 55.243 54.840 -0.188 0.000 0.744 33 L CB -0.919 41.022 42.059 -0.196 0.000 0.895 33 L HN 0.170 nan 8.230 nan 0.000 0.433 34 L N 0.186 121.325 121.223 -0.139 0.000 2.043 34 L HA -0.231 4.110 4.340 0.003 0.000 0.212 34 L C 2.451 179.256 176.870 -0.109 0.000 1.075 34 L CA 1.765 56.536 54.840 -0.114 0.000 0.752 34 L CB -0.966 41.044 42.059 -0.083 0.000 0.891 34 L HN 0.299 nan 8.230 nan 0.000 0.432 35 E N -0.971 119.160 120.200 -0.115 0.000 2.274 35 E HA -0.072 4.279 4.350 0.003 0.000 0.194 35 E C 0.789 177.306 176.600 -0.137 0.000 0.996 35 E CA 0.352 56.692 56.400 -0.099 0.000 0.840 35 E CB 0.048 29.711 29.700 -0.061 0.000 0.772 35 E HN 0.473 nan 8.360 nan 0.000 0.491 36 N N 1.040 119.606 118.700 -0.223 0.000 2.376 36 N HA 0.079 4.820 4.740 0.003 0.000 0.249 36 N C -0.804 174.629 175.510 -0.128 0.000 1.140 36 N CA 0.060 52.983 53.050 -0.211 0.000 0.870 36 N CB 0.494 38.748 38.487 -0.388 0.000 1.124 36 N HN 0.139 nan 8.380 nan 0.000 0.505 37 N N -0.206 118.433 118.700 -0.101 0.000 2.741 37 N HA -0.196 4.546 4.740 0.003 0.000 0.250 37 N C -0.189 175.272 175.510 -0.082 0.000 1.115 37 N CA 0.459 53.467 53.050 -0.069 0.000 0.724 37 N CB -0.966 37.502 38.487 -0.031 0.000 1.090 37 N HN 0.361 nan 8.380 nan 0.000 0.558 38 A N 0.284 123.034 122.820 -0.117 0.000 2.531 38 A HA 0.066 4.387 4.320 0.003 0.000 0.236 38 A C 1.222 178.699 177.584 -0.179 0.000 1.062 38 A CA 0.388 52.338 52.037 -0.145 0.000 0.760 38 A CB 0.383 19.279 19.000 -0.174 0.000 0.995 38 A HN 0.258 nan 8.150 nan 0.000 0.501 39 Q N -0.106 119.547 119.800 -0.245 0.000 2.356 39 Q HA 0.392 4.733 4.340 0.003 0.000 0.205 39 Q C 0.189 175.907 176.000 -0.471 0.000 0.901 39 Q CA 1.046 56.691 55.803 -0.263 0.000 0.938 39 Q CB 0.468 29.112 28.738 -0.156 0.000 1.081 39 Q HN 0.998 nan 8.270 nan 0.000 0.517 40 A N 0.285 122.746 122.820 -0.599 0.000 2.583 40 A HA 0.638 4.960 4.320 0.003 0.000 0.292 40 A C -1.577 175.714 177.584 -0.487 0.000 1.045 40 A CA -0.662 50.975 52.037 -0.666 0.000 0.672 40 A CB 0.778 18.951 19.000 -1.378 0.000 1.283 40 A HN 0.110 nan 8.150 nan 0.000 0.419 41 I N 1.526 121.883 120.570 -0.354 0.000 2.447 41 I HA 0.366 4.538 4.170 0.003 0.000 0.287 41 I C -1.266 174.710 176.117 -0.235 0.000 1.023 41 I CA -0.606 60.526 61.300 -0.281 0.000 1.083 41 I CB 1.712 39.574 38.000 -0.231 0.000 1.245 41 I HN 0.448 nan 8.210 nan 0.000 0.434 42 I N 7.543 127.978 120.570 -0.226 0.000 2.304 42 I HA 0.286 4.457 4.170 0.003 0.000 0.291 42 I C 0.129 176.166 176.117 -0.134 0.000 1.018 42 I CA -0.375 60.823 61.300 -0.170 0.000 1.260 42 I CB 1.323 39.215 38.000 -0.179 0.000 1.390 42 I HN 0.136 nan 8.210 nan 0.000 0.475 43 V N 6.246 126.100 119.914 -0.100 0.000 2.630 43 V HA 0.397 4.519 4.120 0.003 0.000 0.305 43 V C 0.501 176.565 176.094 -0.050 0.000 1.046 43 V CA -0.951 61.300 62.300 -0.083 0.000 0.934 43 V CB 1.330 33.108 31.823 -0.074 0.000 1.003 43 V HN 0.904 nan 8.190 nan 0.000 0.451 44 N N 1.354 120.028 118.700 -0.043 0.000 2.740 44 N HA -0.156 4.586 4.740 0.003 0.000 0.248 44 N C 0.406 175.919 175.510 0.005 0.000 1.062 44 N CA 0.377 53.418 53.050 -0.014 0.000 0.704 44 N CB -0.510 37.979 38.487 0.003 0.000 0.968 44 N HN 0.970 nan 8.380 nan 0.000 0.547 45 G N -0.552 108.243 108.800 -0.008 0.000 2.606 45 G HA2 0.357 4.319 3.960 0.003 0.000 0.262 45 G HA3 0.357 4.319 3.960 0.003 0.000 0.262 45 G C 1.132 176.046 174.900 0.024 0.000 1.394 45 G CA 0.238 45.350 45.100 0.019 0.000 1.044 45 G HN 0.185 nan 8.290 nan 0.000 0.553 46 T N -1.697 112.883 114.554 0.042 0.000 2.833 46 T HA -0.131 4.220 4.350 0.003 0.000 0.269 46 T C 2.192 176.899 174.700 0.013 0.000 1.054 46 T CA 2.018 64.133 62.100 0.024 0.000 1.135 46 T CB -0.596 68.288 68.868 0.026 0.000 0.869 46 T HN 0.322 nan 8.240 nan 0.000 0.466 47 T N 1.891 116.447 114.554 0.003 0.000 2.915 47 T HA 0.173 4.524 4.350 0.003 0.000 0.269 47 T C 2.156 176.845 174.700 -0.019 0.000 1.071 47 T CA 0.955 63.050 62.100 -0.009 0.000 1.132 47 T CB -0.421 68.430 68.868 -0.027 0.000 0.878 47 T HN 0.585 nan 8.240 nan 0.000 0.479 48 A N 0.648 123.452 122.820 -0.027 0.000 2.275 48 A HA 0.234 4.555 4.320 0.003 0.000 0.212 48 A C 0.719 178.289 177.584 -0.024 0.000 1.201 48 A CA 0.145 52.151 52.037 -0.051 0.000 0.843 48 A CB -0.221 18.746 19.000 -0.055 0.000 0.873 48 A HN 0.548 nan 8.150 nan 0.000 0.492 49 E N -0.549 119.661 120.200 0.017 0.000 2.553 49 E HA -0.222 4.130 4.350 0.003 0.000 0.264 49 E C 1.130 177.770 176.600 0.067 0.000 1.068 49 E CA 0.367 56.803 56.400 0.060 0.000 0.774 49 E CB -2.152 27.628 29.700 0.133 0.000 1.349 49 E HN 0.875 nan 8.360 nan 0.000 0.404 50 S N -0.922 114.804 115.700 0.043 0.000 2.402 50 S HA -0.151 4.321 4.470 0.003 0.000 0.233 50 S C -0.662 173.973 174.600 0.058 0.000 1.030 50 S CA 1.246 59.477 58.200 0.051 0.000 1.003 50 S CB -0.731 62.498 63.200 0.047 0.000 0.813 50 S HN 0.190 nan 8.310 nan 0.000 0.477 51 P HA -0.004 nan 4.420 nan 0.000 0.222 51 P C 1.380 178.707 177.300 0.045 0.000 1.147 51 P CA 1.631 64.757 63.100 0.042 0.000 0.790 51 P CB -0.392 31.314 31.700 0.011 0.000 0.780 52 T N -5.252 109.337 114.554 0.059 0.000 3.054 52 T HA 0.230 4.581 4.350 0.003 0.000 0.255 52 T C 0.545 175.289 174.700 0.074 0.000 1.035 52 T CA -0.187 61.945 62.100 0.054 0.000 0.941 52 T CB -0.547 68.349 68.868 0.046 0.000 1.026 52 T HN -0.092 nan 8.240 nan 0.000 0.533 53 L N 3.451 124.731 121.223 0.095 0.000 2.397 53 L HA 0.379 4.720 4.340 0.003 0.000 0.271 53 L C 1.057 177.967 176.870 0.068 0.000 1.148 53 L CA -0.784 54.119 54.840 0.104 0.000 0.825 53 L CB 0.666 42.786 42.059 0.102 0.000 1.117 53 L HN 0.291 nan 8.230 nan 0.000 0.456 54 T N -1.962 112.628 114.554 0.062 0.000 2.899 54 T HA 0.063 4.414 4.350 0.003 0.000 0.295 54 T C 1.211 175.936 174.700 0.043 0.000 1.033 54 T CA -0.588 61.538 62.100 0.043 0.000 1.084 54 T CB 1.180 70.070 68.868 0.036 0.000 0.979 54 T HN 0.640 nan 8.240 nan 0.000 0.532 55 T N 1.301 115.877 114.554 0.035 0.000 2.685 55 T HA -0.193 4.158 4.350 0.003 0.000 0.268 55 T C 1.577 176.295 174.700 0.029 0.000 1.034 55 T CA 2.113 64.232 62.100 0.032 0.000 1.149 55 T CB -0.675 68.209 68.868 0.027 0.000 0.860 55 T HN 0.926 nan 8.240 nan 0.000 0.449 56 D N 0.621 121.038 120.400 0.028 0.000 2.092 56 D HA -0.130 4.512 4.640 0.003 0.000 0.193 56 D C 2.162 178.480 176.300 0.031 0.000 0.994 56 D CA 1.468 55.484 54.000 0.026 0.000 0.828 56 D CB -0.086 40.728 40.800 0.025 0.000 0.963 56 D HN 0.497 nan 8.370 nan 0.000 0.450 57 E N -0.154 120.072 120.200 0.043 0.000 2.085 57 E HA -0.197 4.154 4.350 0.003 0.000 0.194 57 E C 2.221 178.844 176.600 0.038 0.000 0.994 57 E CA 0.936 57.367 56.400 0.053 0.000 0.801 57 E CB -0.006 29.746 29.700 0.087 0.000 0.743 57 E HN 0.285 nan 8.360 nan 0.000 0.453 58 K N 0.789 121.211 120.400 0.036 0.000 2.074 58 K HA -0.205 4.117 4.320 0.003 0.000 0.209 58 K C 2.097 178.705 176.600 0.014 0.000 1.048 58 K CA 1.566 57.868 56.287 0.025 0.000 0.926 58 K CB -0.050 32.468 32.500 0.030 0.000 0.713 58 K HN 0.160 nan 8.250 nan 0.000 0.444 59 E N 0.118 120.328 120.200 0.017 0.000 2.072 59 E HA -0.131 4.221 4.350 0.003 0.000 0.190 59 E C 2.155 178.759 176.600 0.007 0.000 0.982 59 E CA 0.770 57.176 56.400 0.011 0.000 0.803 59 E CB 0.026 29.733 29.700 0.012 0.000 0.755 59 E HN 0.191 nan 8.360 nan 0.000 0.453 60 R N 0.532 121.039 120.500 0.011 0.000 2.096 60 R HA -0.113 4.229 4.340 0.003 0.000 0.235 60 R C 2.339 178.639 176.300 -0.000 0.000 1.127 60 R CA 1.083 57.188 56.100 0.008 0.000 0.968 60 R CB -0.240 30.070 30.300 0.016 0.000 0.861 60 R HN 0.173 nan 8.270 nan 0.000 0.440 61 I N 0.183 120.751 120.570 -0.003 0.000 2.179 61 I HA -0.273 3.899 4.170 0.003 0.000 0.242 61 I C 2.149 178.249 176.117 -0.028 0.000 1.088 61 I CA 0.890 62.178 61.300 -0.020 0.000 1.357 61 I CB -0.163 37.821 38.000 -0.028 0.000 1.051 61 I HN 0.161 nan 8.210 nan 0.000 0.409 62 L N 0.725 121.936 121.223 -0.021 0.000 2.217 62 L HA -0.129 4.213 4.340 0.003 0.000 0.211 62 L C 2.215 179.071 176.870 -0.023 0.000 1.107 62 L CA 1.770 56.594 54.840 -0.025 0.000 0.783 62 L CB -0.529 41.520 42.059 -0.016 0.000 0.919 62 L HN -0.014 nan 8.230 nan 0.000 0.442 63 K N -0.808 119.583 120.400 -0.015 0.000 2.103 63 K HA -0.051 4.271 4.320 0.003 0.000 0.204 63 K C 1.901 178.491 176.600 -0.016 0.000 1.052 63 K CA 1.907 58.187 56.287 -0.012 0.000 0.945 63 K CB -0.616 31.881 32.500 -0.005 0.000 0.722 63 K HN 0.363 nan 8.250 nan 0.000 0.443 64 T N 0.178 114.722 114.554 -0.017 0.000 2.684 64 T HA -0.119 4.232 4.350 0.003 0.000 0.267 64 T C 1.811 176.492 174.700 -0.032 0.000 1.036 64 T CA 1.656 63.744 62.100 -0.020 0.000 1.148 64 T CB -0.320 68.537 68.868 -0.020 0.000 0.863 64 T HN -0.039 nan 8.240 nan 0.000 0.436 65 V N 1.247 121.134 119.914 -0.044 0.000 2.307 65 V HA -0.094 4.027 4.120 0.003 0.000 0.245 65 V C 2.420 178.482 176.094 -0.053 0.000 1.045 65 V CA 1.329 63.592 62.300 -0.061 0.000 1.024 65 V CB -0.631 31.144 31.823 -0.079 0.000 0.651 65 V HN 0.463 nan 8.190 nan 0.000 0.449 66 I N 0.442 120.986 120.570 -0.042 0.000 2.163 66 I HA -0.268 3.904 4.170 0.003 0.000 0.243 66 I C 2.246 178.347 176.117 -0.028 0.000 1.085 66 I CA 1.819 63.098 61.300 -0.034 0.000 1.347 66 I CB -0.520 37.465 38.000 -0.024 0.000 1.044 66 I HN 0.329 nan 8.210 nan 0.000 0.408 67 D N 0.381 120.768 120.400 -0.022 0.000 2.183 67 D HA -0.122 4.519 4.640 0.003 0.000 0.203 67 D C 1.947 178.236 176.300 -0.018 0.000 0.969 67 D CA 0.927 54.917 54.000 -0.016 0.000 0.842 67 D CB -0.141 40.653 40.800 -0.011 0.000 0.957 67 D HN 0.181 nan 8.370 nan 0.000 0.484 68 L N 0.365 121.573 121.223 -0.025 0.000 2.068 68 L HA -0.042 4.299 4.340 0.003 0.000 0.204 68 L C 2.166 179.017 176.870 -0.032 0.000 1.076 68 L CA 1.133 55.958 54.840 -0.025 0.000 0.753 68 L CB -0.526 41.516 42.059 -0.029 0.000 0.910 68 L HN -0.162 nan 8.230 nan 0.000 0.439 69 V N 0.118 120.006 119.914 -0.044 0.000 2.392 69 V HA -0.260 3.861 4.120 0.003 0.000 0.249 69 V C 1.059 177.131 176.094 -0.036 0.000 1.059 69 V CA 1.574 63.844 62.300 -0.050 0.000 1.051 69 V CB -0.819 30.965 31.823 -0.066 0.000 0.658 69 V HN 0.801 nan 8.190 nan 0.000 0.455 70 D N -0.189 120.194 120.400 -0.028 0.000 2.697 70 D HA -0.240 4.402 4.640 0.003 0.000 0.238 70 D C 0.656 176.946 176.300 -0.018 0.000 1.152 70 D CA 0.783 54.771 54.000 -0.019 0.000 0.666 70 D CB -0.854 39.937 40.800 -0.015 0.000 1.037 70 D HN 0.438 nan 8.370 nan 0.000 0.423 71 K N -1.460 118.928 120.400 -0.020 0.000 3.274 71 K HA -0.263 4.058 4.320 0.003 0.000 0.300 71 K C 1.494 178.083 176.600 -0.018 0.000 1.230 71 K CA 1.326 57.604 56.287 -0.015 0.000 0.884 71 K CB -1.659 30.837 32.500 -0.006 0.000 1.242 71 K HN 0.612 nan 8.250 nan 0.000 0.467 72 R N 0.374 120.858 120.500 -0.028 0.000 2.092 72 R HA -0.048 4.294 4.340 0.003 0.000 0.231 72 R C 1.219 177.497 176.300 -0.037 0.000 1.119 72 R CA 1.596 57.677 56.100 -0.030 0.000 0.970 72 R CB 0.222 30.499 30.300 -0.038 0.000 0.864 72 R HN 0.245 nan 8.270 nan 0.000 0.440 73 V N -3.271 116.611 119.914 -0.054 0.000 3.159 73 V HA 0.517 4.638 4.120 0.003 0.000 0.308 73 V C -2.865 173.188 176.094 -0.069 0.000 1.190 73 V CA -3.072 59.187 62.300 -0.069 0.000 1.037 73 V CB 2.060 33.807 31.823 -0.125 0.000 1.060 73 V HN -0.166 nan 8.190 nan 0.000 0.437 74 P HA 0.327 nan 4.420 nan 0.000 0.268 74 P C -0.718 176.524 177.300 -0.095 0.000 1.205 74 P CA 0.015 63.091 63.100 -0.041 0.000 0.771 74 P CB 0.833 32.548 31.700 0.025 0.000 0.858 75 V N 5.115 124.989 119.914 -0.066 0.000 2.334 75 V HA 0.336 4.457 4.120 0.003 0.000 0.281 75 V C 0.316 176.377 176.094 -0.056 0.000 1.016 75 V CA -0.320 61.932 62.300 -0.081 0.000 0.832 75 V CB 0.701 32.483 31.823 -0.070 0.000 0.999 75 V HN 0.373 nan 8.190 nan 0.000 0.439 76 I N 4.355 124.882 120.570 -0.072 0.000 2.355 76 I HA 0.613 4.785 4.170 0.003 0.000 0.288 76 I C 0.526 176.619 176.117 -0.040 0.000 0.999 76 I CA -0.529 60.746 61.300 -0.041 0.000 1.163 76 I CB 1.687 39.659 38.000 -0.046 0.000 1.316 76 I HN 0.621 nan 8.210 nan 0.000 0.454 77 A N 5.089 127.899 122.820 -0.015 0.000 2.302 77 A HA 0.601 4.923 4.320 0.003 0.000 0.295 77 A C 0.620 178.212 177.584 0.014 0.000 1.235 77 A CA -0.417 51.615 52.037 -0.007 0.000 0.876 77 A CB 0.315 19.316 19.000 0.000 0.000 1.133 77 A HN 0.869 nan 8.150 nan 0.000 0.533 78 G N 1.385 110.194 108.800 0.015 0.000 2.335 78 G HA2 0.408 4.370 3.960 0.003 0.000 0.268 78 G HA3 0.408 4.370 3.960 0.003 0.000 0.268 78 G C 0.427 175.369 174.900 0.070 0.000 1.228 78 G CA 0.612 45.744 45.100 0.053 0.000 0.968 78 G HN 0.688 nan 8.290 nan 0.000 0.459 79 T N 1.428 116.040 114.554 0.096 0.000 3.051 79 T HA 0.253 4.604 4.350 0.003 0.000 0.254 79 T C 1.506 176.280 174.700 0.123 0.000 0.916 79 T CA 0.561 62.713 62.100 0.087 0.000 0.894 79 T CB -0.184 68.720 68.868 0.060 0.000 1.251 79 T HN 0.746 nan 8.240 nan 0.000 0.517 80 G N 1.967 110.870 108.800 0.171 0.000 2.491 80 G HA2 0.456 4.418 3.960 0.003 0.000 0.238 80 G HA3 0.456 4.418 3.960 0.003 0.000 0.238 80 G C 0.119 175.175 174.900 0.261 0.000 1.277 80 G CA 0.741 45.979 45.100 0.230 0.000 0.851 80 G HN 0.502 nan 8.290 nan 0.000 0.573 81 T N -1.892 112.817 114.554 0.259 0.000 2.671 81 T HA 0.299 4.651 4.350 0.003 0.000 0.300 81 T C 0.755 175.467 174.700 0.020 0.000 1.238 81 T CA -0.361 61.892 62.100 0.256 0.000 1.020 81 T CB 1.255 70.242 68.868 0.199 0.000 1.503 81 T HN 0.468 nan 8.240 nan 0.000 0.497 82 N N 0.414 118.881 118.700 -0.389 0.000 2.567 82 N HA 0.069 4.811 4.740 0.003 0.000 0.195 82 N C -0.355 175.000 175.510 -0.259 0.000 1.242 82 N CA 0.131 52.819 53.050 -0.604 0.000 0.884 82 N CB -0.288 37.557 38.487 -1.069 0.000 1.007 82 N HN 0.704 nan 8.380 nan 0.000 0.450 83 D N -0.346 120.019 120.400 -0.058 0.000 2.421 83 D HA 0.210 4.851 4.640 0.003 0.000 0.254 83 D C 0.242 176.587 176.300 0.075 0.000 1.238 83 D CA -0.357 53.641 54.000 -0.003 0.000 0.919 83 D CB 1.277 42.076 40.800 -0.002 0.000 1.152 83 D HN -0.096 nan 8.370 nan 0.000 0.552 84 T N 2.239 116.857 114.554 0.106 0.000 2.580 84 T HA -0.230 4.122 4.350 0.003 0.000 0.265 84 T C 1.492 176.203 174.700 0.018 0.000 1.063 84 T CA 1.740 63.899 62.100 0.099 0.000 1.170 84 T CB -0.117 68.816 68.868 0.108 0.000 0.863 84 T HN 0.462 nan 8.240 nan 0.000 0.418 85 E N 1.338 121.546 120.200 0.014 0.000 2.068 85 E HA -0.215 4.136 4.350 0.003 0.000 0.207 85 E C 2.128 178.733 176.600 0.008 0.000 1.032 85 E CA 1.837 58.239 56.400 0.004 0.000 0.839 85 E CB -0.359 29.343 29.700 0.004 0.000 0.758 85 E HN 0.337 nan 8.360 nan 0.000 0.457 86 K N -0.394 120.017 120.400 0.018 0.000 2.074 86 K HA -0.078 4.243 4.320 0.003 0.000 0.209 86 K C 2.345 178.963 176.600 0.030 0.000 1.048 86 K CA 1.598 57.900 56.287 0.026 0.000 0.926 86 K CB -0.385 32.135 32.500 0.034 0.000 0.713 86 K HN 0.056 nan 8.250 nan 0.000 0.444 87 S N 0.289 116.010 115.700 0.035 0.000 2.382 87 S HA -0.084 4.387 4.470 0.003 0.000 0.228 87 S C 1.822 176.423 174.600 0.002 0.000 1.027 87 S CA 1.180 59.400 58.200 0.034 0.000 0.991 87 S CB -0.233 62.987 63.200 0.034 0.000 0.823 87 S HN 0.220 nan 8.310 nan 0.000 0.469 88 I N 1.604 122.163 120.570 -0.018 0.000 2.142 88 I HA -0.227 3.944 4.170 0.003 0.000 0.240 88 I C 2.659 178.769 176.117 -0.011 0.000 1.078 88 I CA 1.091 62.376 61.300 -0.025 0.000 1.343 88 I CB -0.284 37.698 38.000 -0.029 0.000 1.046 88 I HN 0.244 nan 8.210 nan 0.000 0.405 89 Q N 0.463 120.262 119.800 -0.001 0.000 2.084 89 Q HA -0.152 4.189 4.340 0.003 0.000 0.202 89 Q C 2.441 178.446 176.000 0.007 0.000 0.978 89 Q CA 1.809 57.614 55.803 0.003 0.000 0.844 89 Q CB -0.638 28.104 28.738 0.007 0.000 0.898 89 Q HN 0.578 nan 8.270 nan 0.000 0.426 90 A N 0.689 123.518 122.820 0.015 0.000 1.933 90 A HA -0.139 4.182 4.320 0.003 0.000 0.218 90 A C 2.436 180.029 177.584 0.015 0.000 1.175 90 A CA 1.775 53.825 52.037 0.021 0.000 0.628 90 A CB -0.414 18.608 19.000 0.035 0.000 0.814 90 A HN 0.318 nan 8.150 nan 0.000 0.444 91 S N -0.449 115.256 115.700 0.009 0.000 2.406 91 S HA -0.010 4.462 4.470 0.003 0.000 0.228 91 S C 1.734 176.328 174.600 -0.010 0.000 1.020 91 S CA 1.159 59.360 58.200 0.001 0.000 0.965 91 S CB -0.374 62.822 63.200 -0.007 0.000 0.798 91 S HN 0.546 nan 8.310 nan 0.000 0.488 92 I N 1.321 121.884 120.570 -0.012 0.000 2.353 92 I HA -0.166 4.005 4.170 0.003 0.000 0.248 92 I C 2.669 178.782 176.117 -0.007 0.000 1.119 92 I CA 1.002 62.293 61.300 -0.015 0.000 1.417 92 I CB -0.166 37.825 38.000 -0.014 0.000 1.078 92 I HN 0.242 nan 8.210 nan 0.000 0.421 93 Q N 1.296 121.095 119.800 -0.001 0.000 2.119 93 Q HA -0.117 4.224 4.340 0.003 0.000 0.201 93 Q C 2.141 178.142 176.000 0.002 0.000 0.972 93 Q CA 2.056 57.860 55.803 0.002 0.000 0.847 93 Q CB -0.264 28.477 28.738 0.006 0.000 0.903 93 Q HN 0.460 nan 8.270 nan 0.000 0.433 94 A N 0.950 123.772 122.820 0.003 0.000 1.877 94 A HA -0.233 4.089 4.320 0.003 0.000 0.216 94 A C 2.101 179.685 177.584 -0.000 0.000 1.186 94 A CA 1.880 53.918 52.037 0.002 0.000 0.620 94 A CB -0.747 18.256 19.000 0.005 0.000 0.822 94 A HN 0.447 nan 8.150 nan 0.000 0.443 95 K N -0.309 120.089 120.400 -0.003 0.000 2.074 95 K HA -0.150 4.172 4.320 0.003 0.000 0.209 95 K C 2.030 178.629 176.600 -0.001 0.000 1.048 95 K CA 1.420 57.705 56.287 -0.003 0.000 0.926 95 K CB -0.334 32.158 32.500 -0.012 0.000 0.713 95 K HN 0.380 nan 8.250 nan 0.000 0.444 96 A N 0.797 123.616 122.820 -0.002 0.000 2.067 96 A HA -0.032 4.290 4.320 0.003 0.000 0.219 96 A C 1.936 179.520 177.584 0.001 0.000 1.158 96 A CA 0.914 52.952 52.037 0.000 0.000 0.661 96 A CB -0.288 18.712 19.000 0.000 0.000 0.801 96 A HN 0.326 nan 8.150 nan 0.000 0.452 97 L N -1.956 119.267 121.223 0.000 0.000 2.418 97 L HA 0.211 4.552 4.340 0.003 0.000 0.218 97 L C 1.598 178.467 176.870 -0.002 0.000 1.125 97 L CA 0.716 55.556 54.840 -0.001 0.000 0.835 97 L CB 0.000 42.058 42.059 -0.002 0.000 0.953 97 L HN 0.556 nan 8.230 nan 0.000 0.454 98 G N -0.356 108.443 108.800 -0.001 0.000 2.151 98 G HA2 -0.103 3.859 3.960 0.003 0.000 0.140 98 G HA3 -0.103 3.859 3.960 0.003 0.000 0.140 98 G C 0.291 175.191 174.900 -0.000 0.000 1.020 98 G CA -0.277 44.824 45.100 0.001 0.000 0.688 98 G HN 0.372 nan 8.290 nan 0.000 0.500 99 A N 0.161 122.980 122.820 -0.001 0.000 2.466 99 A HA 0.506 4.827 4.320 0.003 0.000 0.238 99 A C 1.200 178.789 177.584 0.009 0.000 1.074 99 A CA 0.951 52.987 52.037 -0.002 0.000 0.774 99 A CB 0.319 19.318 19.000 -0.002 0.000 1.015 99 A HN 0.229 nan 8.150 nan 0.000 0.498 100 D N 0.163 120.569 120.400 0.010 0.000 2.327 100 D HA 0.335 4.977 4.640 0.003 0.000 0.205 100 D C 0.622 176.950 176.300 0.046 0.000 0.989 100 D CA 1.575 55.592 54.000 0.029 0.000 0.873 100 D CB 0.275 41.090 40.800 0.026 0.000 0.955 100 D HN 0.729 nan 8.370 nan 0.000 0.515 101 A N 0.532 123.375 122.820 0.037 0.000 2.599 101 A HA 0.617 4.938 4.320 0.003 0.000 0.290 101 A C -1.324 176.280 177.584 0.034 0.000 1.101 101 A CA -0.853 51.215 52.037 0.051 0.000 0.674 101 A CB 1.071 20.110 19.000 0.065 0.000 1.277 101 A HN 0.093 nan 8.150 nan 0.000 0.419 102 I N -1.886 118.709 120.570 0.041 0.000 2.740 102 I HA 0.809 4.981 4.170 0.003 0.000 0.303 102 I C -0.528 175.619 176.117 0.050 0.000 1.044 102 I CA -0.945 60.378 61.300 0.038 0.000 1.064 102 I CB 2.121 40.143 38.000 0.038 0.000 1.249 102 I HN 0.780 nan 8.210 nan 0.000 0.433 103 M N 5.496 125.131 119.600 0.059 0.000 2.364 103 M HA 0.592 5.073 4.480 0.003 0.000 0.334 103 M C -1.890 174.507 176.300 0.161 0.000 1.107 103 M CA -0.719 54.633 55.300 0.087 0.000 0.988 103 M CB 1.898 34.526 32.600 0.046 0.000 1.673 103 M HN 0.637 nan 8.290 nan 0.000 0.441 104 L N 6.540 127.898 121.223 0.225 0.000 2.471 104 L HA 0.479 4.821 4.340 0.003 0.000 0.263 104 L C -0.458 176.721 176.870 0.515 0.000 0.985 104 L CA -0.492 54.567 54.840 0.365 0.000 0.868 104 L CB 1.612 43.914 42.059 0.406 0.000 1.203 104 L HN 0.752 nan 8.230 nan 0.000 0.429 105 I N 1.976 122.831 120.570 0.474 0.000 2.938 105 I HA 0.105 4.276 4.170 0.003 0.000 0.285 105 I C 1.097 177.496 176.117 0.470 0.000 1.182 105 I CA 0.176 61.709 61.300 0.389 0.000 1.388 105 I CB 1.391 39.523 38.000 0.221 0.000 1.390 105 I HN 0.727 nan 8.210 nan 0.000 0.600 106 T N 4.043 118.812 114.554 0.359 0.000 2.795 106 T HA 0.288 4.639 4.350 0.003 0.000 0.314 106 T C -2.347 172.380 174.700 0.045 0.000 1.069 106 T CA -1.099 61.094 62.100 0.155 0.000 1.071 106 T CB 0.340 69.274 68.868 0.109 0.000 0.988 106 T HN 0.362 nan 8.240 nan 0.000 0.543 107 P HA 0.312 nan 4.420 nan 0.000 0.271 107 P C -1.096 176.164 177.300 -0.067 0.000 1.244 107 P CA -0.131 62.774 63.100 -0.326 0.000 0.793 107 P CB -0.003 31.408 31.700 -0.482 0.000 0.984 108 Y N -3.419 116.848 120.300 -0.056 0.000 2.641 108 Y HA 0.436 4.987 4.550 0.002 0.000 0.333 108 Y C 0.468 176.431 175.900 0.105 0.000 1.174 108 Y CA -1.172 56.932 58.100 0.006 0.000 1.057 108 Y CB -0.187 38.279 38.460 0.009 0.000 1.322 108 Y HN 0.472 nan 8.280 nan 0.000 0.457 109 Y N 1.988 122.355 120.300 0.113 0.000 2.734 109 Y HA -0.479 4.072 4.550 0.002 0.000 0.481 109 Y C 1.537 177.413 175.900 -0.040 0.000 1.145 109 Y CA 3.110 61.236 58.100 0.044 0.000 2.851 109 Y CB -1.708 36.801 38.460 0.082 0.000 1.011 109 Y HN 0.899 nan 8.280 nan 0.000 0.572 110 N N 2.071 120.615 118.700 -0.261 0.000 2.216 110 N HA -0.001 4.741 4.740 0.003 0.000 0.183 110 N C 0.542 175.937 175.510 -0.191 0.000 1.017 110 N CA 1.578 54.444 53.050 -0.307 0.000 0.861 110 N CB -0.322 37.989 38.487 -0.292 0.000 0.986 110 N HN 0.770 nan 8.380 nan 0.000 0.428 111 K N -1.945 118.363 120.400 -0.153 0.000 1.497 111 K HA -0.223 4.098 4.320 0.003 0.000 0.694 111 K C -0.301 176.199 176.600 -0.167 0.000 1.790 111 K CA 1.356 57.566 56.287 -0.128 0.000 1.194 111 K CB -1.436 31.023 32.500 -0.069 0.000 2.108 111 K HN 0.430 nan 8.250 nan 0.000 0.560 112 T N -0.611 113.858 114.554 -0.142 0.000 2.693 112 T HA 0.383 4.735 4.350 0.003 0.000 0.304 112 T C -1.681 172.969 174.700 -0.083 0.000 1.471 112 T CA -0.284 61.739 62.100 -0.129 0.000 0.993 112 T CB 1.144 69.907 68.868 -0.174 0.000 1.554 112 T HN 0.722 nan 8.240 nan 0.000 0.496 113 N N 1.455 120.118 118.700 -0.062 0.000 2.405 113 N HA 0.312 5.054 4.740 0.003 0.000 0.269 113 N C 0.956 176.454 175.510 -0.019 0.000 1.249 113 N CA -0.418 52.613 53.050 -0.032 0.000 0.974 113 N CB 0.222 38.696 38.487 -0.023 0.000 1.204 113 N HN 0.443 nan 8.380 nan 0.000 0.565 114 Q N -0.353 119.451 119.800 0.007 0.000 2.119 114 Q HA -0.096 4.245 4.340 0.003 0.000 0.201 114 Q C 1.844 177.862 176.000 0.031 0.000 0.972 114 Q CA 1.233 57.055 55.803 0.031 0.000 0.847 114 Q CB -0.387 28.377 28.738 0.044 0.000 0.903 114 Q HN 0.711 nan 8.270 nan 0.000 0.433 115 R N 0.032 120.543 120.500 0.018 0.000 2.081 115 R HA -0.102 4.240 4.340 0.003 0.000 0.235 115 R C 2.254 178.562 176.300 0.013 0.000 1.131 115 R CA 1.481 57.593 56.100 0.020 0.000 0.960 115 R CB -0.463 29.844 30.300 0.011 0.000 0.856 115 R HN 0.324 nan 8.270 nan 0.000 0.436 116 G N 0.855 109.648 108.800 -0.012 0.000 2.422 116 G HA2 -0.229 3.732 3.960 0.003 0.000 0.218 116 G HA3 -0.229 3.732 3.960 0.003 0.000 0.218 116 G C 1.252 176.123 174.900 -0.048 0.000 1.140 116 G CA 0.309 45.390 45.100 -0.032 0.000 0.775 116 G HN 0.224 nan 8.290 nan 0.000 0.545 117 L N 0.863 122.049 121.223 -0.062 0.000 2.013 117 L HA -0.083 4.258 4.340 0.003 0.000 0.212 117 L C 3.070 179.950 176.870 0.018 0.000 1.073 117 L CA 1.333 56.108 54.840 -0.108 0.000 0.753 117 L CB -0.722 41.335 42.059 -0.004 0.000 0.890 117 L HN 0.118 nan 8.230 nan 0.000 0.432 118 V N -0.361 119.619 119.914 0.111 0.000 2.233 118 V HA -0.366 3.755 4.120 0.003 0.000 0.247 118 V C 2.568 178.731 176.094 0.115 0.000 1.050 118 V CA 2.161 64.556 62.300 0.158 0.000 1.010 118 V CB -0.688 31.206 31.823 0.118 0.000 0.637 118 V HN 0.455 nan 8.190 nan 0.000 0.444 119 K N -0.783 119.657 120.400 0.068 0.000 2.063 119 K HA -0.275 4.047 4.320 0.003 0.000 0.208 119 K C 2.161 178.788 176.600 0.046 0.000 1.048 119 K CA 2.148 58.466 56.287 0.052 0.000 0.928 119 K CB -0.430 32.090 32.500 0.033 0.000 0.713 119 K HN 0.664 nan 8.250 nan 0.000 0.442 120 H N 0.164 119.175 119.070 -0.099 0.000 2.267 120 H HA -0.149 4.409 4.556 0.003 0.000 0.297 120 H C 1.815 177.095 175.328 -0.080 0.000 1.080 120 H CA 2.091 58.041 56.048 -0.163 0.000 1.278 120 H CB -0.209 29.350 29.762 -0.338 0.000 1.365 120 H HN 0.048 nan 8.280 nan 0.000 0.489 121 F N 1.179 121.129 119.950 -0.000 0.000 2.134 121 F HA -0.089 4.439 4.527 0.002 0.000 0.299 121 F C 2.557 178.258 175.800 -0.165 0.000 1.097 121 F CA 1.578 59.525 58.000 -0.088 0.000 1.264 121 F CB -0.579 38.447 39.000 0.042 0.000 1.001 121 F HN 0.374 nan 8.300 nan 0.000 0.479 122 E N -0.168 120.061 120.200 0.047 0.000 2.072 122 E HA -0.127 4.224 4.350 0.003 0.000 0.190 122 E C 2.437 178.991 176.600 -0.077 0.000 0.982 122 E CA 0.895 57.220 56.400 -0.125 0.000 0.803 122 E CB -0.359 29.340 29.700 -0.001 0.000 0.755 122 E HN 0.316 nan 8.360 nan 0.000 0.453 123 A N 1.204 124.003 122.820 -0.036 0.000 1.940 123 A HA -0.205 4.117 4.320 0.003 0.000 0.219 123 A C 2.146 179.690 177.584 -0.068 0.000 1.176 123 A CA 1.280 53.295 52.037 -0.037 0.000 0.631 123 A CB -0.582 18.397 19.000 -0.035 0.000 0.814 123 A HN 0.140 nan 8.150 nan 0.000 0.446 124 I N -0.506 119.998 120.570 -0.111 0.000 2.233 124 I HA -0.179 3.993 4.170 0.003 0.000 0.243 124 I C 2.965 179.028 176.117 -0.089 0.000 1.093 124 I CA 0.924 62.163 61.300 -0.102 0.000 1.380 124 I CB -0.432 37.492 38.000 -0.127 0.000 1.067 124 I HN 0.307 nan 8.210 nan 0.000 0.413 125 A N 0.798 123.553 122.820 -0.109 0.000 1.892 125 A HA -0.278 4.043 4.320 0.003 0.000 0.218 125 A C 1.949 179.483 177.584 -0.083 0.000 1.188 125 A CA 2.393 54.351 52.037 -0.131 0.000 0.631 125 A CB -0.733 18.083 19.000 -0.306 0.000 0.822 125 A HN 0.387 nan 8.150 nan 0.000 0.447 126 D N -0.328 120.067 120.400 -0.008 0.000 2.178 126 D HA 0.029 4.670 4.640 0.003 0.000 0.202 126 D C 2.082 178.364 176.300 -0.029 0.000 0.974 126 D CA 1.405 55.447 54.000 0.069 0.000 0.841 126 D CB -0.296 40.571 40.800 0.113 0.000 0.953 126 D HN 0.472 nan 8.370 nan 0.000 0.478 127 A N 0.251 123.038 122.820 -0.054 0.000 1.975 127 A HA 0.009 4.331 4.320 0.003 0.000 0.215 127 A C 2.223 179.755 177.584 -0.087 0.000 1.170 127 A CA 0.592 52.597 52.037 -0.054 0.000 0.656 127 A CB -0.271 18.704 19.000 -0.041 0.000 0.821 127 A HN 0.171 nan 8.150 nan 0.000 0.449 128 V N -0.665 119.173 119.914 -0.126 0.000 2.725 128 V HA 0.050 4.171 4.120 0.003 0.000 0.247 128 V C 0.503 176.451 176.094 -0.244 0.000 1.058 128 V CA 1.379 63.595 62.300 -0.139 0.000 1.080 128 V CB -0.704 31.056 31.823 -0.105 0.000 0.713 128 V HN 0.646 nan 8.190 nan 0.000 0.465 129 K N 0.362 120.472 120.400 -0.484 0.000 3.148 129 K HA -0.183 4.138 4.320 0.003 0.000 0.267 129 K C -0.527 175.680 176.600 -0.655 0.000 0.996 129 K CA 0.520 56.191 56.287 -1.026 0.000 0.737 129 K CB -1.463 30.744 32.500 -0.487 0.000 1.308 129 K HN 0.460 nan 8.250 nan 0.000 0.470 130 L N -0.407 120.581 121.223 -0.393 0.000 2.371 130 L HA 0.481 4.823 4.340 0.003 0.000 0.262 130 L C -2.231 174.773 176.870 0.225 0.000 1.006 130 L CA -2.711 52.149 54.840 0.033 0.000 0.818 130 L CB 2.133 44.202 42.059 0.016 0.000 1.354 130 L HN -0.194 nan 8.230 nan 0.000 0.415 131 P HA -0.051 nan 4.420 nan 0.000 0.259 131 P C -1.011 176.375 177.300 0.142 0.000 1.163 131 P CA 0.227 63.464 63.100 0.228 0.000 0.760 131 P CB 0.323 32.112 31.700 0.149 0.000 0.762 132 V N 5.368 125.361 119.914 0.131 0.000 2.459 132 V HA 0.243 4.365 4.120 0.003 0.000 0.295 132 V C 0.207 176.319 176.094 0.029 0.000 1.029 132 V CA -0.615 61.726 62.300 0.070 0.000 0.874 132 V CB 2.193 34.048 31.823 0.053 0.000 0.985 132 V HN 0.168 nan 8.190 nan 0.000 0.438 133 V N 6.296 126.223 119.914 0.022 0.000 2.333 133 V HA 0.370 4.491 4.120 0.003 0.000 0.274 133 V C 0.164 176.258 176.094 0.001 0.000 1.028 133 V CA -0.468 61.834 62.300 0.005 0.000 0.851 133 V CB 1.128 32.974 31.823 0.037 0.000 1.000 133 V HN 0.623 nan 8.190 nan 0.000 0.456 134 L N 4.889 126.074 121.223 -0.064 0.000 2.461 134 L HA 0.300 4.641 4.340 0.003 0.000 0.272 134 L C -0.517 176.437 176.870 0.140 0.000 1.197 134 L CA -0.035 54.731 54.840 -0.124 0.000 0.836 134 L CB 0.177 42.090 42.059 -0.243 0.000 1.105 134 L HN 0.584 nan 8.230 nan 0.000 0.477 135 Y N 3.323 123.658 120.300 0.059 0.000 2.346 135 Y HA 0.396 4.947 4.550 0.003 0.000 0.332 135 Y C -0.927 175.065 175.900 0.153 0.000 0.985 135 Y CA -1.883 56.282 58.100 0.109 0.000 1.112 135 Y CB 1.494 40.020 38.460 0.110 0.000 1.170 135 Y HN 0.566 nan 8.280 nan 0.000 0.447 136 N N 4.618 123.448 118.700 0.216 0.000 2.442 136 N HA 0.480 5.222 4.740 0.003 0.000 0.274 136 N C -2.122 173.307 175.510 -0.136 0.000 1.002 136 N CA -0.320 52.735 53.050 0.007 0.000 0.910 136 N CB 1.693 40.242 38.487 0.103 0.000 1.244 136 N HN 0.439 nan 8.380 nan 0.000 0.492 137 V N 6.799 126.541 119.914 -0.286 0.000 2.564 137 V HA 0.438 4.559 4.120 0.003 0.000 0.259 137 V C -2.078 173.924 176.094 -0.154 0.000 0.936 137 V CA -1.576 60.584 62.300 -0.234 0.000 0.867 137 V CB 1.640 33.250 31.823 -0.355 0.000 1.076 137 V HN 0.576 nan 8.190 nan 0.000 0.476 138 P HA -0.106 nan 4.420 nan 0.000 0.221 138 P C 1.682 178.946 177.300 -0.060 0.000 1.145 138 P CA 1.859 64.911 63.100 -0.080 0.000 0.795 138 P CB 0.202 31.849 31.700 -0.089 0.000 0.775 139 S N -1.431 114.233 115.700 -0.059 0.000 2.515 139 S HA 0.006 4.477 4.470 0.003 0.000 0.231 139 S C 1.694 176.268 174.600 -0.044 0.000 0.987 139 S CA 0.509 58.685 58.200 -0.040 0.000 0.936 139 S CB -0.527 62.657 63.200 -0.028 0.000 0.766 139 S HN 0.148 nan 8.310 nan 0.000 0.528 140 R N 0.275 120.733 120.500 -0.070 0.000 2.373 140 R HA 0.176 4.518 4.340 0.003 0.000 0.221 140 R C 1.773 178.032 176.300 -0.069 0.000 0.893 140 R CA 0.973 57.022 56.100 -0.085 0.000 1.049 140 R CB 0.387 30.609 30.300 -0.130 0.000 1.119 140 R HN 0.659 nan 8.270 nan 0.000 0.535 141 T N -3.336 111.193 114.554 -0.041 0.000 2.959 141 T HA 0.097 4.448 4.350 0.003 0.000 0.254 141 T C 0.773 175.497 174.700 0.041 0.000 1.003 141 T CA -0.240 61.882 62.100 0.037 0.000 0.950 141 T CB 0.243 69.132 68.868 0.034 0.000 1.090 141 T HN -0.003 nan 8.240 nan 0.000 0.503 142 N N 1.641 120.344 118.700 0.005 0.000 2.741 142 N HA -0.132 4.610 4.740 0.003 0.000 0.251 142 N C -0.060 175.450 175.510 0.001 0.000 1.112 142 N CA 1.532 54.585 53.050 0.005 0.000 0.750 142 N CB -1.354 37.145 38.487 0.021 0.000 1.119 142 N HN 0.879 nan 8.380 nan 0.000 0.561 143 M N -4.102 115.496 119.600 -0.004 0.000 2.779 143 M HA 0.635 5.117 4.480 0.003 0.000 0.277 143 M C -0.231 176.067 176.300 -0.004 0.000 1.284 143 M CA -0.700 54.599 55.300 -0.002 0.000 0.801 143 M CB 2.426 35.024 32.600 -0.003 0.000 1.712 143 M HN -0.132 nan 8.290 nan 0.000 0.453 144 T N -0.018 114.548 114.554 0.018 0.000 2.841 144 T HA 0.732 5.083 4.350 0.003 0.000 0.296 144 T C -1.710 173.054 174.700 0.107 0.000 1.166 144 T CA -0.804 61.314 62.100 0.030 0.000 1.007 144 T CB 1.534 70.400 68.868 -0.002 0.000 1.253 144 T HN 0.641 nan 8.240 nan 0.000 0.511 145 I N 3.575 124.249 120.570 0.174 0.000 2.307 145 I HA 0.316 4.487 4.170 0.003 0.000 0.287 145 I C 0.541 176.821 176.117 0.272 0.000 1.054 145 I CA -0.848 60.594 61.300 0.237 0.000 1.218 145 I CB 0.969 39.144 38.000 0.292 0.000 1.398 145 I HN 0.504 nan 8.210 nan 0.000 0.475 146 E N 7.002 127.321 120.200 0.197 0.000 2.437 146 E HA -0.005 4.346 4.350 0.003 0.000 0.263 146 E C -1.548 175.119 176.600 0.112 0.000 1.030 146 E CA -1.289 55.220 56.400 0.180 0.000 0.934 146 E CB 0.434 30.197 29.700 0.106 0.000 0.943 146 E HN 0.318 nan 8.360 nan 0.000 0.444 147 P HA -0.226 nan 4.420 nan 0.000 0.217 147 P C 1.180 178.437 177.300 -0.071 0.000 1.151 147 P CA 1.536 64.559 63.100 -0.129 0.000 0.849 147 P CB 0.197 31.776 31.700 -0.200 0.000 0.787 148 E N -1.071 119.112 120.200 -0.029 0.000 2.268 148 E HA -0.099 4.253 4.350 0.003 0.000 0.195 148 E C 1.318 177.912 176.600 -0.010 0.000 0.995 148 E CA 1.417 57.802 56.400 -0.026 0.000 0.836 148 E CB -1.710 27.983 29.700 -0.012 0.000 0.763 148 E HN 0.197 nan 8.360 nan 0.000 0.491 149 T N 1.054 115.622 114.554 0.024 0.000 2.896 149 T HA 0.014 4.366 4.350 0.003 0.000 0.263 149 T C 2.088 176.809 174.700 0.035 0.000 1.050 149 T CA 0.925 63.058 62.100 0.056 0.000 1.140 149 T CB -0.114 68.820 68.868 0.108 0.000 0.877 149 T HN 0.009 nan 8.240 nan 0.000 0.457 150 V N 1.667 121.584 119.914 0.005 0.000 2.343 150 V HA -0.184 3.937 4.120 0.003 0.000 0.247 150 V C 2.566 178.523 176.094 -0.227 0.000 1.051 150 V CA 1.806 64.061 62.300 -0.075 0.000 1.036 150 V CB -0.496 31.288 31.823 -0.065 0.000 0.654 150 V HN 0.550 nan 8.190 nan 0.000 0.451 151 E N 0.072 120.166 120.200 -0.177 0.000 2.038 151 E HA -0.241 4.111 4.350 0.003 0.000 0.195 151 E C 2.217 178.732 176.600 -0.142 0.000 1.000 151 E CA 1.945 58.230 56.400 -0.191 0.000 0.803 151 E CB -0.192 29.436 29.700 -0.120 0.000 0.750 151 E HN 0.599 nan 8.360 nan 0.000 0.448 152 I N 0.866 121.397 120.570 -0.064 0.000 2.163 152 I HA -0.317 3.855 4.170 0.003 0.000 0.243 152 I C 2.456 178.578 176.117 0.009 0.000 1.085 152 I CA 1.045 62.337 61.300 -0.012 0.000 1.347 152 I CB -0.216 37.799 38.000 0.025 0.000 1.044 152 I HN 0.199 nan 8.210 nan 0.000 0.408 153 L N 0.333 121.560 121.223 0.008 0.000 2.201 153 L HA -0.165 4.176 4.340 0.003 0.000 0.212 153 L C 2.678 179.575 176.870 0.045 0.000 1.105 153 L CA 1.392 56.270 54.840 0.063 0.000 0.775 153 L CB -0.644 41.458 42.059 0.072 0.000 0.913 153 L HN 0.361 nan 8.230 nan 0.000 0.440 154 S N -0.981 114.624 115.700 -0.157 0.000 2.474 154 S HA -0.149 4.322 4.470 0.003 0.000 0.235 154 S C 1.809 176.411 174.600 0.003 0.000 0.997 154 S CA 0.423 58.515 58.200 -0.181 0.000 0.949 154 S CB -0.232 62.544 63.200 -0.706 0.000 0.766 154 S HN 0.455 nan 8.310 nan 0.000 0.517 155 Q N 0.807 120.609 119.800 0.003 0.000 2.224 155 Q HA -0.024 4.317 4.340 0.003 0.000 0.203 155 Q C 0.665 176.700 176.000 0.057 0.000 0.970 155 Q CA 0.699 56.514 55.803 0.020 0.000 0.865 155 Q CB -0.708 28.035 28.738 0.009 0.000 0.922 155 Q HN 0.734 nan 8.270 nan 0.000 0.445 156 H N 2.340 121.441 119.070 0.051 0.000 2.928 156 H HA 0.001 4.558 4.556 0.002 0.000 0.338 156 H C -1.564 173.815 175.328 0.084 0.000 1.047 156 H CA -1.333 54.765 56.048 0.084 0.000 1.435 156 H CB 1.360 31.193 29.762 0.118 0.000 1.428 156 H HN -0.151 nan 8.280 nan 0.000 0.590 157 P HA -0.135 nan 4.420 nan 0.000 0.218 157 P C 0.322 177.579 177.300 -0.072 0.000 1.148 157 P CA 1.487 64.511 63.100 -0.126 0.000 0.822 157 P CB 0.057 31.613 31.700 -0.240 0.000 0.784 158 Y N -2.049 118.432 120.300 0.301 0.000 2.445 158 Y HA 0.277 4.829 4.550 0.002 0.000 0.247 158 Y C 1.049 177.051 175.900 0.169 0.000 1.129 158 Y CA -0.322 57.904 58.100 0.210 0.000 1.251 158 Y CB 0.121 38.705 38.460 0.206 0.000 1.176 158 Y HN -0.186 nan 8.280 nan 0.000 0.522 159 I N 1.852 122.624 120.570 0.336 0.000 2.281 159 I HA 0.100 4.271 4.170 0.003 0.000 0.293 159 I C 0.850 177.135 176.117 0.280 0.000 1.085 159 I CA -0.211 61.237 61.300 0.246 0.000 1.257 159 I CB 0.782 38.916 38.000 0.222 0.000 1.430 159 I HN -0.040 nan 8.210 nan 0.000 0.489 160 V N 2.653 122.628 119.914 0.102 0.000 3.556 160 V HA 0.674 4.795 4.120 0.003 0.000 0.287 160 V C 0.529 176.308 176.094 -0.525 0.000 1.422 160 V CA 0.243 62.532 62.300 -0.019 0.000 1.038 160 V CB 0.262 32.097 31.823 0.020 0.000 0.850 160 V HN 0.663 nan 8.190 nan 0.000 0.437 161 A N 0.449 122.838 122.820 -0.718 0.000 2.610 161 A HA 0.860 5.182 4.320 0.003 0.000 0.291 161 A C -1.980 175.236 177.584 -0.613 0.000 1.086 161 A CA -0.501 50.983 52.037 -0.921 0.000 0.677 161 A CB 2.058 20.897 19.000 -0.268 0.000 1.278 161 A HN 0.897 nan 8.150 nan 0.000 0.414 162 L N 0.365 121.353 121.223 -0.392 0.000 2.439 162 L HA 0.625 4.966 4.340 0.003 0.000 0.270 162 L C -0.433 176.505 176.870 0.114 0.000 0.972 162 L CA -0.264 54.584 54.840 0.013 0.000 0.836 162 L CB 1.713 43.920 42.059 0.247 0.000 1.255 162 L HN 0.714 nan 8.230 nan 0.000 0.404 163 K N 3.232 123.736 120.400 0.172 0.000 2.276 163 K HA 0.292 4.614 4.320 0.003 0.000 0.285 163 K C -1.063 175.680 176.600 0.239 0.000 1.062 163 K CA -0.315 56.069 56.287 0.161 0.000 0.918 163 K CB 0.651 33.126 32.500 -0.041 0.000 1.055 163 K HN 0.700 nan 8.250 nan 0.000 0.477 164 D N 3.988 124.492 120.400 0.172 0.000 2.460 164 D HA 0.247 4.889 4.640 0.003 0.000 0.232 164 D C -0.483 175.872 176.300 0.091 0.000 1.079 164 D CA -0.518 53.600 54.000 0.196 0.000 0.864 164 D CB 1.320 42.315 40.800 0.325 0.000 1.048 164 D HN 0.504 nan 8.370 nan 0.000 0.523 165 A N 3.046 125.933 122.820 0.112 0.000 2.610 165 A HA 0.167 4.488 4.320 0.003 0.000 0.286 165 A C 1.598 179.157 177.584 -0.042 0.000 1.306 165 A CA 0.157 52.227 52.037 0.055 0.000 0.942 165 A CB -0.481 18.615 19.000 0.159 0.000 1.112 165 A HN 0.571 nan 8.150 nan 0.000 0.527 166 T N -2.696 111.781 114.554 -0.128 0.000 2.951 166 T HA -0.102 4.249 4.350 0.003 0.000 0.268 166 T C 1.027 175.629 174.700 -0.163 0.000 1.073 166 T CA 0.885 62.847 62.100 -0.229 0.000 1.134 166 T CB -0.462 68.097 68.868 -0.514 0.000 0.884 166 T HN 0.544 nan 8.240 nan 0.000 0.479 167 N N 1.682 120.290 118.700 -0.153 0.000 2.735 167 N HA -0.166 4.575 4.740 0.003 0.000 0.248 167 N C -1.273 174.096 175.510 -0.235 0.000 1.083 167 N CA 1.020 53.966 53.050 -0.173 0.000 0.703 167 N CB -1.622 36.840 38.487 -0.043 0.000 1.005 167 N HN 0.747 nan 8.380 nan 0.000 0.550 168 D N -0.718 119.498 120.400 -0.307 0.000 2.505 168 D HA 0.255 4.897 4.640 0.003 0.000 0.250 168 D C 0.434 176.621 176.300 -0.190 0.000 1.164 168 D CA -0.554 53.353 54.000 -0.155 0.000 0.870 168 D CB 0.000 40.765 40.800 -0.060 0.000 1.160 168 D HN 0.046 nan 8.370 nan 0.000 0.549 169 F N 1.714 121.731 119.950 0.112 0.000 2.512 169 F HA 0.119 4.648 4.527 0.002 0.000 0.296 169 F C 2.133 177.970 175.800 0.062 0.000 1.110 169 F CA 0.301 58.346 58.000 0.074 0.000 1.446 169 F CB 0.202 39.218 39.000 0.026 0.000 1.092 169 F HN 0.409 nan 8.300 nan 0.000 0.554 170 E N -0.474 119.844 120.200 0.196 0.000 2.047 170 E HA -0.268 4.083 4.350 0.003 0.000 0.191 170 E C 1.897 178.565 176.600 0.113 0.000 0.987 170 E CA 1.496 57.973 56.400 0.129 0.000 0.799 170 E CB -0.572 29.192 29.700 0.107 0.000 0.752 170 E HN 0.471 nan 8.360 nan 0.000 0.449 171 Y N 1.860 122.167 120.300 0.012 0.000 2.069 171 Y HA -0.331 4.221 4.550 0.002 0.000 0.278 171 Y C 2.337 178.234 175.900 -0.005 0.000 1.175 171 Y CA 1.840 59.940 58.100 -0.001 0.000 1.134 171 Y CB -0.428 38.023 38.460 -0.015 0.000 0.965 171 Y HN 0.062 nan 8.280 nan 0.000 0.498 172 L N 0.782 122.063 121.223 0.096 0.000 2.013 172 L HA -0.233 4.109 4.340 0.003 0.000 0.212 172 L C 2.185 179.004 176.870 -0.086 0.000 1.073 172 L CA 2.245 57.073 54.840 -0.020 0.000 0.753 172 L CB -0.895 41.142 42.059 -0.037 0.000 0.890 172 L HN 0.256 nan 8.230 nan 0.000 0.432 173 E N -0.047 120.139 120.200 -0.024 0.000 2.153 173 E HA -0.194 4.157 4.350 0.003 0.000 0.194 173 E C 2.077 178.633 176.600 -0.075 0.000 0.988 173 E CA 1.268 57.648 56.400 -0.033 0.000 0.811 173 E CB -0.220 29.484 29.700 0.007 0.000 0.746 173 E HN 0.680 nan 8.360 nan 0.000 0.466 174 E N 0.453 120.586 120.200 -0.112 0.000 2.106 174 E HA -0.088 4.263 4.350 0.003 0.000 0.192 174 E C 2.298 178.785 176.600 -0.188 0.000 0.984 174 E CA 0.681 56.999 56.400 -0.136 0.000 0.806 174 E CB -0.018 29.596 29.700 -0.144 0.000 0.750 174 E HN 0.103 nan 8.360 nan 0.000 0.458 175 V N 1.751 121.494 119.914 -0.284 0.000 2.379 175 V HA -0.222 3.899 4.120 0.003 0.000 0.245 175 V C 2.221 178.232 176.094 -0.139 0.000 1.044 175 V CA 1.626 63.773 62.300 -0.256 0.000 1.036 175 V CB -0.380 31.248 31.823 -0.325 0.000 0.664 175 V HN 0.167 nan 8.190 nan 0.000 0.453 176 K N 0.125 120.462 120.400 -0.105 0.000 2.063 176 K HA -0.225 4.096 4.320 0.003 0.000 0.208 176 K C 2.207 178.772 176.600 -0.059 0.000 1.048 176 K CA 1.544 57.795 56.287 -0.061 0.000 0.928 176 K CB -0.236 32.232 32.500 -0.053 0.000 0.713 176 K HN 0.308 nan 8.250 nan 0.000 0.442 177 K N 0.323 120.682 120.400 -0.068 0.000 2.360 177 K HA -0.100 4.221 4.320 0.003 0.000 0.201 177 K C 1.750 178.313 176.600 -0.062 0.000 1.046 177 K CA 1.093 57.346 56.287 -0.056 0.000 0.945 177 K CB 0.160 32.628 32.500 -0.054 0.000 0.750 177 K HN 0.089 nan 8.250 nan 0.000 0.464 178 R N -0.422 120.029 120.500 -0.083 0.000 2.344 178 R HA 0.197 4.538 4.340 0.003 0.000 0.209 178 R C 0.454 176.690 176.300 -0.108 0.000 0.886 178 R CA 0.015 56.059 56.100 -0.092 0.000 1.040 178 R CB 0.406 30.640 30.300 -0.111 0.000 1.114 178 R HN 0.117 nan 8.270 nan 0.000 0.547 179 I N -2.799 117.707 120.570 -0.108 0.000 3.067 179 I HA 0.463 4.634 4.170 0.003 0.000 0.312 179 I C -0.976 175.118 176.117 -0.038 0.000 1.073 179 I CA -1.197 60.033 61.300 -0.117 0.000 1.016 179 I CB 1.731 39.619 38.000 -0.187 0.000 1.227 179 I HN -0.281 nan 8.210 nan 0.000 0.456 180 D N 0.874 121.273 120.400 -0.002 0.000 2.392 180 D HA 0.256 4.898 4.640 0.003 0.000 0.228 180 D C 0.955 177.318 176.300 0.105 0.000 1.074 180 D CA -0.343 53.679 54.000 0.037 0.000 0.838 180 D CB 1.356 42.170 40.800 0.024 0.000 1.067 180 D HN 0.783 nan 8.370 nan 0.000 0.511 181 T N 1.190 115.801 114.554 0.096 0.000 3.098 181 T HA -0.098 4.254 4.350 0.003 0.000 0.266 181 T C 1.396 176.221 174.700 0.208 0.000 1.145 181 T CA 0.372 62.553 62.100 0.135 0.000 1.092 181 T CB -0.148 68.760 68.868 0.065 0.000 0.908 181 T HN 0.214 nan 8.240 nan 0.000 0.526 182 N N 1.893 120.668 118.700 0.124 0.000 2.244 182 N HA -0.023 4.718 4.740 0.003 0.000 0.183 182 N C 1.805 177.289 175.510 -0.044 0.000 1.016 182 N CA 1.492 54.571 53.050 0.049 0.000 0.866 182 N CB -0.053 38.433 38.487 -0.003 0.000 0.980 182 N HN 0.725 nan 8.380 nan 0.000 0.430 183 S N -2.035 113.705 115.700 0.066 0.000 2.666 183 S HA 0.248 4.720 4.470 0.003 0.000 0.239 183 S C -0.156 174.564 174.600 0.200 0.000 1.031 183 S CA -0.694 57.534 58.200 0.045 0.000 1.015 183 S CB -0.019 63.203 63.200 0.035 0.000 0.981 183 S HN 0.104 nan 8.310 nan 0.000 0.547 184 F N 2.517 122.519 119.950 0.087 0.000 2.659 184 F HA 0.730 5.259 4.527 0.002 0.000 0.342 184 F C -0.265 175.516 175.800 -0.032 0.000 1.168 184 F CA -0.924 57.098 58.000 0.037 0.000 1.003 184 F CB 1.212 40.213 39.000 0.003 0.000 1.267 184 F HN 0.244 nan 8.300 nan 0.000 0.463 185 A N 5.269 127.806 122.820 -0.471 0.000 2.354 185 A HA 0.633 4.954 4.320 0.003 0.000 0.269 185 A C -1.385 175.723 177.584 -0.793 0.000 1.109 185 A CA -0.342 51.225 52.037 -0.784 0.000 0.800 185 A CB 0.494 18.780 19.000 -1.190 0.000 1.045 185 A HN 0.596 nan 8.150 nan 0.000 0.489 186 L N 3.244 124.109 121.223 -0.598 0.000 2.295 186 L HA 0.399 4.740 4.340 0.003 0.000 0.281 186 L C -1.235 175.504 176.870 -0.217 0.000 1.018 186 L CA -0.207 54.496 54.840 -0.228 0.000 0.841 186 L CB 0.166 42.265 42.059 0.067 0.000 1.218 186 L HN 0.577 nan 8.230 nan 0.000 0.424 187 Y N 0.833 121.142 120.300 0.014 0.000 2.341 187 Y HA 0.457 5.008 4.550 0.002 0.000 0.337 187 Y C 0.927 176.673 175.900 -0.256 0.000 1.014 187 Y CA -0.534 57.524 58.100 -0.069 0.000 1.111 187 Y CB 1.876 40.279 38.460 -0.094 0.000 1.194 187 Y HN 0.534 nan 8.280 nan 0.000 0.462 188 S N 1.340 116.752 115.700 -0.481 0.000 2.579 188 S HA 0.346 4.817 4.470 0.003 0.000 0.275 188 S C 1.056 175.515 174.600 -0.235 0.000 1.345 188 S CA 0.183 57.884 58.200 -0.832 0.000 1.031 188 S CB 0.311 62.908 63.200 -1.005 0.000 0.892 188 S HN 0.997 nan 8.310 nan 0.000 0.529 189 G N 2.642 111.350 108.800 -0.154 0.000 3.519 189 G HA2 0.168 4.130 3.960 0.003 0.000 0.269 189 G HA3 0.168 4.130 3.960 0.003 0.000 0.269 189 G C -0.044 174.855 174.900 -0.002 0.000 1.028 189 G CA -0.334 44.746 45.100 -0.033 0.000 0.809 189 G HN 0.638 nan 8.290 nan 0.000 0.521 190 N N 0.916 119.598 118.700 -0.030 0.000 2.576 190 N HA 0.150 4.892 4.740 0.003 0.000 0.269 190 N C -0.053 175.501 175.510 0.074 0.000 1.058 190 N CA -0.430 52.634 53.050 0.024 0.000 0.860 190 N CB 1.665 40.166 38.487 0.022 0.000 1.249 190 N HN -0.176 nan 8.380 nan 0.000 0.525 191 D N 1.178 121.648 120.400 0.116 0.000 2.172 191 D HA -0.217 4.424 4.640 0.003 0.000 0.196 191 D C 0.728 177.220 176.300 0.321 0.000 0.999 191 D CA 1.569 55.713 54.000 0.240 0.000 0.856 191 D CB 0.226 41.062 40.800 0.060 0.000 0.934 191 D HN 0.740 nan 8.370 nan 0.000 0.453 192 D N -0.318 120.220 120.400 0.229 0.000 2.340 192 D HA -0.088 4.553 4.640 0.003 0.000 0.220 192 D C 0.768 177.144 176.300 0.128 0.000 1.039 192 D CA 0.113 54.297 54.000 0.307 0.000 0.866 192 D CB -0.636 40.338 40.800 0.290 0.000 0.913 192 D HN 0.192 nan 8.370 nan 0.000 0.523 193 N N 0.176 118.927 118.700 0.085 0.000 2.214 193 N HA -0.055 4.687 4.740 0.003 0.000 0.214 193 N C 1.454 176.944 175.510 -0.033 0.000 1.132 193 N CA 0.309 53.412 53.050 0.088 0.000 0.856 193 N CB -0.041 38.651 38.487 0.342 0.000 1.020 193 N HN 0.173 nan 8.380 nan 0.000 0.509 194 V N -2.636 117.131 119.914 -0.245 0.000 2.594 194 V HA -0.140 3.982 4.120 0.003 0.000 0.253 194 V C 1.843 177.501 176.094 -0.727 0.000 1.069 194 V CA 1.136 63.071 62.300 -0.608 0.000 1.082 194 V CB -0.922 30.434 31.823 -0.778 0.000 0.680 194 V HN 0.110 nan 8.190 nan 0.000 0.469 195 V N 0.856 120.443 119.914 -0.544 0.000 2.261 195 V HA -0.276 3.845 4.120 0.003 0.000 0.246 195 V C 2.736 178.694 176.094 -0.227 0.000 1.047 195 V CA 2.661 64.743 62.300 -0.364 0.000 1.015 195 V CB -0.633 30.949 31.823 -0.402 0.000 0.642 195 V HN 0.733 nan 8.190 nan 0.000 0.446 196 E N -1.188 118.865 120.200 -0.244 0.000 2.107 196 E HA -0.230 4.122 4.350 0.003 0.000 0.191 196 E C 2.152 178.689 176.600 -0.105 0.000 0.982 196 E CA 1.102 57.328 56.400 -0.290 0.000 0.809 196 E CB -0.252 29.053 29.700 -0.660 0.000 0.756 196 E HN 0.667 nan 8.360 nan 0.000 0.459 197 Y N -0.343 119.954 120.300 -0.006 0.000 2.181 197 Y HA -0.294 4.258 4.550 0.002 0.000 0.288 197 Y C 1.716 177.711 175.900 0.157 0.000 1.146 197 Y CA 1.907 60.110 58.100 0.173 0.000 1.164 197 Y CB -0.085 38.437 38.460 0.104 0.000 0.982 197 Y HN 0.195 nan 8.280 nan 0.000 0.515 198 Y N 0.337 120.767 120.300 0.217 0.000 2.200 198 Y HA -0.258 4.293 4.550 0.003 0.000 0.290 198 Y C 2.412 178.310 175.900 -0.003 0.000 1.137 198 Y CA 1.143 59.305 58.100 0.103 0.000 1.163 198 Y CB -1.271 37.212 38.460 0.038 0.000 0.988 198 Y HN 0.317 nan 8.280 nan 0.000 0.518 199 Q N 0.587 120.443 119.800 0.094 0.000 2.364 199 Q HA -0.110 4.232 4.340 0.003 0.000 0.207 199 Q C 1.101 177.090 176.000 -0.018 0.000 0.970 199 Q CA 1.113 56.921 55.803 0.007 0.000 0.888 199 Q CB -0.461 28.251 28.738 -0.044 0.000 0.951 199 Q HN 0.494 nan 8.270 nan 0.000 0.469 200 R N 0.178 120.661 120.500 -0.029 0.000 2.515 200 R HA 0.244 4.586 4.340 0.003 0.000 0.294 200 R C 0.518 176.787 176.300 -0.050 0.000 1.021 200 R CA 0.389 56.455 56.100 -0.057 0.000 1.081 200 R CB 0.446 30.699 30.300 -0.079 0.000 1.263 200 R HN 0.399 nan 8.270 nan 0.000 0.557 201 G N 0.228 109.028 108.800 0.001 0.000 2.132 201 G HA2 -0.238 3.723 3.960 0.003 0.000 0.234 201 G HA3 -0.238 3.723 3.960 0.003 0.000 0.234 201 G C 0.431 175.353 174.900 0.038 0.000 0.989 201 G CA -0.316 44.793 45.100 0.015 0.000 0.676 201 G HN 0.528 nan 8.290 nan 0.000 0.522 202 G N -1.099 107.764 108.800 0.106 0.000 2.594 202 G HA2 0.437 4.398 3.960 0.003 0.000 0.243 202 G HA3 0.437 4.398 3.960 0.003 0.000 0.243 202 G C 0.628 175.668 174.900 0.233 0.000 1.229 202 G CA 0.174 45.434 45.100 0.266 0.000 0.843 202 G HN 0.287 nan 8.290 nan 0.000 0.578 203 Q N -0.373 119.456 119.800 0.048 0.000 2.360 203 Q HA 0.377 4.719 4.340 0.003 0.000 0.202 203 Q C 1.140 177.187 176.000 0.079 0.000 0.915 203 Q CA 0.911 56.660 55.803 -0.090 0.000 0.943 203 Q CB 0.870 29.238 28.738 -0.616 0.000 1.064 203 Q HN 0.962 nan 8.270 nan 0.000 0.511 204 G N -1.591 107.387 108.800 0.297 0.000 2.373 204 G HA2 0.258 4.220 3.960 0.003 0.000 0.250 204 G HA3 0.258 4.220 3.960 0.003 0.000 0.250 204 G C -1.980 173.191 174.900 0.452 0.000 1.304 204 G CA -0.174 45.090 45.100 0.272 0.000 0.948 204 G HN 0.088 nan 8.290 nan 0.000 0.474 205 V N -0.034 120.078 119.914 0.329 0.000 2.971 205 V HA 0.768 4.889 4.120 0.003 0.000 0.309 205 V C -1.145 175.039 176.094 0.150 0.000 1.130 205 V CA -0.950 61.490 62.300 0.234 0.000 0.964 205 V CB 1.866 33.861 31.823 0.286 0.000 1.029 205 V HN 0.789 nan 8.190 nan 0.000 0.427 206 I N 4.770 125.375 120.570 0.058 0.000 2.328 206 I HA 0.489 4.660 4.170 0.003 0.000 0.287 206 I C -0.029 176.074 176.117 -0.023 0.000 1.012 206 I CA -0.039 61.236 61.300 -0.042 0.000 1.195 206 I CB 1.699 39.620 38.000 -0.132 0.000 1.350 206 I HN 0.627 nan 8.210 nan 0.000 0.464 207 S N 4.488 120.182 115.700 -0.010 0.000 2.503 207 S HA 0.453 4.924 4.470 0.003 0.000 0.301 207 S C 0.654 175.213 174.600 -0.068 0.000 1.087 207 S CA -0.629 57.580 58.200 0.014 0.000 1.042 207 S CB 1.940 65.210 63.200 0.116 0.000 1.043 207 S HN 0.363 nan 8.310 nan 0.000 0.489 208 V N 5.310 125.169 119.914 -0.091 0.000 2.331 208 V HA 0.028 4.149 4.120 0.003 0.000 0.242 208 V C 2.109 178.124 176.094 -0.133 0.000 1.034 208 V CA 1.352 63.596 62.300 -0.093 0.000 1.027 208 V CB -0.485 31.296 31.823 -0.069 0.000 0.667 208 V HN 0.921 nan 8.190 nan 0.000 0.457 209 I N 0.509 120.931 120.570 -0.246 0.000 2.676 209 I HA -0.113 4.059 4.170 0.003 0.000 0.259 209 I C 2.283 178.257 176.117 -0.238 0.000 1.194 209 I CA 1.021 62.150 61.300 -0.285 0.000 1.473 209 I CB -0.160 37.584 38.000 -0.426 0.000 1.096 209 I HN 0.318 nan 8.210 nan 0.000 0.443 210 A N 0.473 123.148 122.820 -0.241 0.000 2.216 210 A HA -0.168 4.154 4.320 0.003 0.000 0.214 210 A C 1.799 179.409 177.584 0.044 0.000 1.160 210 A CA 0.934 52.941 52.037 -0.050 0.000 0.725 210 A CB -0.734 18.293 19.000 0.044 0.000 0.784 210 A HN 0.499 nan 8.150 nan 0.000 0.472 211 N N -0.092 118.630 118.700 0.037 0.000 2.289 211 N HA -0.140 4.602 4.740 0.003 0.000 0.184 211 N C 1.559 177.260 175.510 0.318 0.000 1.016 211 N CA 2.066 55.216 53.050 0.166 0.000 0.872 211 N CB 0.124 38.685 38.487 0.124 0.000 0.973 211 N HN 0.625 nan 8.380 nan 0.000 0.433 212 V N -1.686 118.361 119.914 0.222 0.000 3.473 212 V HA 0.276 4.397 4.120 0.003 0.000 0.253 212 V C 0.964 177.316 176.094 0.430 0.000 1.340 212 V CA -0.031 62.454 62.300 0.308 0.000 1.103 212 V CB -0.045 31.800 31.823 0.037 0.000 0.881 212 V HN 0.151 nan 8.190 nan 0.000 0.451 213 I N -1.764 118.972 120.570 0.278 0.000 2.997 213 I HA 0.547 4.719 4.170 0.003 0.000 0.329 213 I C -1.555 174.692 176.117 0.217 0.000 1.367 213 I CA -1.934 59.543 61.300 0.295 0.000 0.902 213 I CB 1.221 39.375 38.000 0.256 0.000 2.104 213 I HN -0.051 nan 8.210 nan 0.000 0.581 214 P HA -0.208 nan 4.420 nan 0.000 0.215 214 P C 1.550 178.914 177.300 0.107 0.000 1.153 214 P CA 1.513 64.672 63.100 0.098 0.000 0.853 214 P CB 0.298 31.974 31.700 -0.040 0.000 0.788 215 K N 0.725 121.164 120.400 0.063 0.000 2.002 215 K HA -0.190 4.132 4.320 0.003 0.000 0.209 215 K C 2.043 178.732 176.600 0.149 0.000 1.048 215 K CA 1.723 58.049 56.287 0.065 0.000 0.930 215 K CB -0.488 32.030 32.500 0.030 0.000 0.714 215 K HN -0.085 nan 8.250 nan 0.000 0.438 216 E N -0.275 120.061 120.200 0.227 0.000 2.051 216 E HA -0.126 4.225 4.350 0.003 0.000 0.192 216 E C 1.760 178.570 176.600 0.350 0.000 0.991 216 E CA 1.349 57.928 56.400 0.297 0.000 0.799 216 E CB -0.293 29.668 29.700 0.435 0.000 0.748 216 E HN 0.269 nan 8.360 nan 0.000 0.449 217 F N 1.101 121.152 119.950 0.168 0.000 2.234 217 F HA -0.133 4.395 4.527 0.002 0.000 0.299 217 F C 2.382 178.297 175.800 0.192 0.000 1.087 217 F CA 1.368 59.478 58.000 0.183 0.000 1.340 217 F CB -0.104 38.981 39.000 0.141 0.000 1.031 217 F HN -0.015 nan 8.300 nan 0.000 0.500 218 Q N 0.312 120.244 119.800 0.219 0.000 2.172 218 Q HA -0.001 4.341 4.340 0.003 0.000 0.200 218 Q C 2.005 178.085 176.000 0.132 0.000 0.964 218 Q CA 1.620 57.495 55.803 0.120 0.000 0.855 218 Q CB -0.459 28.323 28.738 0.073 0.000 0.918 218 Q HN 0.286 nan 8.270 nan 0.000 0.444 219 A N 0.116 123.017 122.820 0.135 0.000 2.014 219 A HA -0.039 4.283 4.320 0.003 0.000 0.218 219 A C 1.949 179.599 177.584 0.110 0.000 1.163 219 A CA 1.093 53.197 52.037 0.112 0.000 0.652 219 A CB -0.610 18.453 19.000 0.106 0.000 0.808 219 A HN 0.481 nan 8.150 nan 0.000 0.449 220 L N -1.660 119.643 121.223 0.134 0.000 2.027 220 L HA -0.111 4.231 4.340 0.003 0.000 0.206 220 L C 2.316 179.247 176.870 0.102 0.000 1.074 220 L CA 2.261 57.183 54.840 0.137 0.000 0.745 220 L CB -0.718 41.442 42.059 0.168 0.000 0.898 220 L HN 0.517 nan 8.230 nan 0.000 0.433 221 Y N 0.324 120.581 120.300 -0.073 0.000 2.165 221 Y HA -0.315 4.236 4.550 0.002 0.000 0.286 221 Y C 2.232 178.020 175.900 -0.186 0.000 1.155 221 Y CA 2.207 60.126 58.100 -0.302 0.000 1.164 221 Y CB -0.280 37.902 38.460 -0.463 0.000 0.978 221 Y HN 0.321 nan 8.280 nan 0.000 0.513 222 D N 0.086 120.509 120.400 0.039 0.000 2.178 222 D HA -0.160 4.482 4.640 0.003 0.000 0.201 222 D C 2.238 178.479 176.300 -0.097 0.000 0.980 222 D CA 1.241 55.230 54.000 -0.018 0.000 0.842 222 D CB -0.397 40.442 40.800 0.065 0.000 0.948 222 D HN 0.529 nan 8.370 nan 0.000 0.472 223 A N 1.415 124.202 122.820 -0.054 0.000 1.845 223 A HA -0.256 4.065 4.320 0.003 0.000 0.215 223 A C 2.174 179.710 177.584 -0.081 0.000 1.195 223 A CA 2.358 54.372 52.037 -0.038 0.000 0.616 223 A CB -0.771 18.238 19.000 0.016 0.000 0.832 223 A HN 0.287 nan 8.150 nan 0.000 0.443 224 Q N -0.391 119.341 119.800 -0.114 0.000 2.170 224 Q HA -0.185 4.157 4.340 0.003 0.000 0.203 224 Q C 1.817 177.703 176.000 -0.191 0.000 0.976 224 Q CA 2.033 57.767 55.803 -0.116 0.000 0.858 224 Q CB -0.587 28.114 28.738 -0.061 0.000 0.907 224 Q HN 0.665 nan 8.270 nan 0.000 0.433 225 Q N 0.672 120.275 119.800 -0.330 0.000 2.167 225 Q HA 0.004 4.346 4.340 0.003 0.000 0.202 225 Q C 1.183 177.085 176.000 -0.165 0.000 0.970 225 Q CA 1.732 57.337 55.803 -0.330 0.000 0.855 225 Q CB -0.302 28.136 28.738 -0.501 0.000 0.911 225 Q HN 0.437 nan 8.270 nan 0.000 0.438 226 S N -0.909 114.718 115.700 -0.121 0.000 2.603 226 S HA 0.268 4.740 4.470 0.003 0.000 0.220 226 S C 0.917 175.485 174.600 -0.053 0.000 0.967 226 S CA 0.480 58.640 58.200 -0.067 0.000 0.920 226 S CB 0.226 63.399 63.200 -0.045 0.000 0.773 226 S HN 0.691 nan 8.310 nan 0.000 0.529 227 G N 1.175 109.937 108.800 -0.064 0.000 2.131 227 G HA2 -0.199 3.762 3.960 0.003 0.000 0.223 227 G HA3 -0.199 3.762 3.960 0.003 0.000 0.223 227 G C -0.156 174.725 174.900 -0.031 0.000 0.990 227 G CA -0.363 44.710 45.100 -0.045 0.000 0.671 227 G HN 0.435 nan 8.290 nan 0.000 0.521 228 L N 0.447 121.651 121.223 -0.031 0.000 2.334 228 L HA 0.556 4.898 4.340 0.003 0.000 0.275 228 L C 0.236 177.104 176.870 -0.004 0.000 1.036 228 L CA -1.074 53.759 54.840 -0.013 0.000 0.807 228 L CB 1.273 43.329 42.059 -0.005 0.000 1.231 228 L HN 0.117 nan 8.230 nan 0.000 0.438 229 D N 2.016 122.420 120.400 0.006 0.000 2.351 229 D HA 0.177 4.818 4.640 0.003 0.000 0.251 229 D C 0.624 176.946 176.300 0.038 0.000 1.137 229 D CA -0.062 53.947 54.000 0.015 0.000 0.879 229 D CB 1.052 41.859 40.800 0.012 0.000 1.181 229 D HN 0.470 nan 8.370 nan 0.000 0.448 230 I N 0.330 120.930 120.570 0.050 0.000 4.018 230 I HA 0.113 4.284 4.170 0.003 0.000 0.337 230 I C 1.652 177.842 176.117 0.120 0.000 1.327 230 I CA -0.503 60.854 61.300 0.094 0.000 1.100 230 I CB 0.135 38.205 38.000 0.117 0.000 1.025 230 I HN 0.312 nan 8.210 nan 0.000 0.396 231 Q N 2.046 121.889 119.800 0.071 0.000 2.062 231 Q HA -0.250 4.092 4.340 0.003 0.000 0.209 231 Q C 1.357 177.450 176.000 0.156 0.000 0.996 231 Q CA 2.708 58.558 55.803 0.078 0.000 0.859 231 Q CB -0.036 28.723 28.738 0.034 0.000 0.920 231 Q HN 0.621 nan 8.270 nan 0.000 0.415 232 D N -0.418 120.055 120.400 0.122 0.000 2.137 232 D HA -0.130 4.512 4.640 0.003 0.000 0.202 232 D C 1.803 178.192 176.300 0.147 0.000 0.970 232 D CA 0.733 54.807 54.000 0.122 0.000 0.837 232 D CB -0.187 40.660 40.800 0.079 0.000 0.981 232 D HN 0.314 nan 8.370 nan 0.000 0.475 233 Q N -0.340 119.549 119.800 0.149 0.000 2.181 233 Q HA -0.183 4.158 4.340 0.003 0.000 0.205 233 Q C 1.949 178.083 176.000 0.223 0.000 0.980 233 Q CA 0.875 56.772 55.803 0.157 0.000 0.862 233 Q CB -0.206 28.618 28.738 0.142 0.000 0.905 233 Q HN 0.231 nan 8.270 nan 0.000 0.429 234 F N 1.106 121.122 119.950 0.109 0.000 2.293 234 F HA -0.179 4.350 4.527 0.002 0.000 0.300 234 F C 1.597 177.479 175.800 0.137 0.000 1.086 234 F CA 1.037 59.116 58.000 0.132 0.000 1.375 234 F CB 0.069 39.130 39.000 0.102 0.000 1.045 234 F HN -0.034 nan 8.300 nan 0.000 0.516 235 K N 0.745 121.195 120.400 0.083 0.000 2.044 235 K HA -0.146 4.176 4.320 0.003 0.000 0.210 235 K C -0.322 176.217 176.600 -0.102 0.000 1.049 235 K CA 1.758 58.031 56.287 -0.024 0.000 0.927 235 K CB -2.476 30.062 32.500 0.063 0.000 0.713 235 K HN 0.285 nan 8.250 nan 0.000 0.443 236 P HA -0.063 nan 4.420 nan 0.000 0.218 236 P C 1.561 178.893 177.300 0.053 0.000 1.148 236 P CA 1.027 64.194 63.100 0.111 0.000 0.822 236 P CB -0.061 31.775 31.700 0.226 0.000 0.784 237 I N -0.901 119.598 120.570 -0.119 0.000 2.315 237 I HA -0.136 4.036 4.170 0.003 0.000 0.248 237 I C 2.495 178.296 176.117 -0.528 0.000 1.117 237 I CA 1.608 62.683 61.300 -0.376 0.000 1.404 237 I CB -1.137 36.706 38.000 -0.262 0.000 1.071 237 I HN -0.008 nan 8.210 nan 0.000 0.419 238 G N 0.094 108.401 108.800 -0.821 0.000 2.450 238 G HA2 -0.225 3.736 3.960 0.003 0.000 0.220 238 G HA3 -0.225 3.736 3.960 0.003 0.000 0.220 238 G C 1.658 176.439 174.900 -0.197 0.000 1.130 238 G CA 1.425 46.197 45.100 -0.547 0.000 0.760 238 G HN 0.281 nan 8.290 nan 0.000 0.557 239 T N 0.907 115.370 114.554 -0.150 0.000 2.737 239 T HA -0.097 4.254 4.350 0.003 0.000 0.265 239 T C 2.229 176.890 174.700 -0.065 0.000 1.038 239 T CA 1.139 63.204 62.100 -0.058 0.000 1.144 239 T CB -0.207 68.656 68.868 -0.008 0.000 0.866 239 T HN 0.156 nan 8.240 nan 0.000 0.434 240 L N 0.955 122.109 121.223 -0.115 0.000 2.083 240 L HA 0.069 4.411 4.340 0.003 0.000 0.209 240 L C 2.076 178.875 176.870 -0.119 0.000 1.083 240 L CA 1.551 56.313 54.840 -0.129 0.000 0.752 240 L CB -0.666 41.225 42.059 -0.280 0.000 0.899 240 L HN 0.239 nan 8.230 nan 0.000 0.433 241 L N -1.327 119.813 121.223 -0.138 0.000 2.093 241 L HA -0.169 4.172 4.340 0.003 0.000 0.208 241 L C 2.496 179.346 176.870 -0.033 0.000 1.085 241 L CA 1.204 55.996 54.840 -0.081 0.000 0.755 241 L CB -0.713 41.321 42.059 -0.042 0.000 0.904 241 L HN 0.214 nan 8.230 nan 0.000 0.435 242 S N 0.176 115.863 115.700 -0.023 0.000 2.365 242 S HA -0.245 4.226 4.470 0.003 0.000 0.225 242 S C 2.187 176.783 174.600 -0.007 0.000 1.039 242 S CA 1.428 59.628 58.200 -0.000 0.000 1.033 242 S CB -0.378 62.826 63.200 0.006 0.000 0.887 242 S HN 0.521 nan 8.310 nan 0.000 0.447 243 A N 0.631 123.440 122.820 -0.018 0.000 2.019 243 A HA 0.009 4.331 4.320 0.003 0.000 0.219 243 A C 2.026 179.596 177.584 -0.023 0.000 1.164 243 A CA 1.064 53.091 52.037 -0.017 0.000 0.644 243 A CB -0.490 18.501 19.000 -0.015 0.000 0.805 243 A HN 0.417 nan 8.150 nan 0.000 0.449 244 L N 0.446 121.650 121.223 -0.032 0.000 2.395 244 L HA -0.026 4.315 4.340 0.003 0.000 0.218 244 L C 2.416 179.276 176.870 -0.017 0.000 1.130 244 L CA 1.740 56.559 54.840 -0.035 0.000 0.826 244 L CB -0.178 41.849 42.059 -0.054 0.000 0.941 244 L HN 0.469 nan 8.230 nan 0.000 0.451 245 S N -2.634 113.062 115.700 -0.007 0.000 2.603 245 S HA -0.061 4.411 4.470 0.003 0.000 0.220 245 S C 1.929 176.533 174.600 0.005 0.000 0.967 245 S CA 0.596 58.799 58.200 0.004 0.000 0.920 245 S CB -0.553 62.655 63.200 0.013 0.000 0.773 245 S HN 0.208 nan 8.310 nan 0.000 0.529 246 V N 1.014 120.929 119.914 0.002 0.000 2.370 246 V HA -0.113 4.009 4.120 0.003 0.000 0.252 246 V C 0.707 176.806 176.094 0.009 0.000 1.068 246 V CA 2.522 64.825 62.300 0.005 0.000 1.061 246 V CB -0.294 31.530 31.823 0.001 0.000 0.656 246 V HN 0.701 nan 8.190 nan 0.000 0.455 247 D N -2.917 117.490 120.400 0.011 0.000 2.825 247 D HA 0.354 4.996 4.640 0.003 0.000 0.327 247 D C -0.819 175.489 176.300 0.013 0.000 1.277 247 D CA -0.615 53.394 54.000 0.014 0.000 0.950 247 D CB 1.376 42.190 40.800 0.022 0.000 1.438 247 D HN 0.055 nan 8.370 nan 0.000 0.526 248 I N 2.060 122.637 120.570 0.012 0.000 2.416 248 I HA 0.105 4.277 4.170 0.003 0.000 0.288 248 I C 1.121 177.247 176.117 0.014 0.000 1.051 248 I CA -0.248 61.058 61.300 0.009 0.000 1.375 248 I CB 0.417 38.419 38.000 0.003 0.000 1.407 248 I HN 0.201 nan 8.210 nan 0.000 0.516 249 N N 8.943 127.650 118.700 0.011 0.000 2.407 249 N HA 0.040 4.782 4.740 0.003 0.000 0.250 249 N C -1.908 173.612 175.510 0.017 0.000 1.236 249 N CA -0.890 52.167 53.050 0.013 0.000 0.879 249 N CB 1.080 39.571 38.487 0.007 0.000 1.088 249 N HN 0.333 nan 8.380 nan 0.000 0.450 250 P HA 0.181 nan 4.420 nan 0.000 0.249 250 P C 1.114 178.452 177.300 0.064 0.000 1.583 250 P CA 0.010 63.130 63.100 0.032 0.000 0.988 250 P CB 0.022 31.741 31.700 0.031 0.000 1.530 251 I N 0.977 121.587 120.570 0.067 0.000 2.163 251 I HA -0.152 4.019 4.170 0.003 0.000 0.243 251 I C -0.585 175.622 176.117 0.149 0.000 1.085 251 I CA 1.738 63.106 61.300 0.112 0.000 1.347 251 I CB -1.685 36.359 38.000 0.073 0.000 1.044 251 I HN 0.074 nan 8.210 nan 0.000 0.408 252 P HA -0.116 nan 4.420 nan 0.000 0.215 252 P C 1.866 179.132 177.300 -0.056 0.000 1.157 252 P CA 1.007 64.112 63.100 0.009 0.000 0.856 252 P CB 0.028 31.721 31.700 -0.011 0.000 0.786 253 I N 0.373 120.920 120.570 -0.040 0.000 2.248 253 I HA -0.269 3.903 4.170 0.003 0.000 0.248 253 I C 1.667 177.732 176.117 -0.087 0.000 1.107 253 I CA 1.844 63.103 61.300 -0.069 0.000 1.373 253 I CB -0.604 37.370 38.000 -0.043 0.000 1.055 253 I HN -0.174 nan 8.210 nan 0.000 0.418 254 K N 0.380 120.768 120.400 -0.019 0.000 2.362 254 K HA -0.039 4.283 4.320 0.003 0.000 0.200 254 K C 2.038 178.464 176.600 -0.291 0.000 1.046 254 K CA 1.001 57.289 56.287 0.002 0.000 0.952 254 K CB -0.314 32.314 32.500 0.213 0.000 0.753 254 K HN 0.466 nan 8.250 nan 0.000 0.466 255 A N 1.236 123.674 122.820 -0.637 0.000 2.015 255 A HA -0.083 4.239 4.320 0.003 0.000 0.219 255 A C 1.982 179.221 177.584 -0.574 0.000 1.163 255 A CA 1.098 52.437 52.037 -1.163 0.000 0.646 255 A CB -0.307 18.142 19.000 -0.919 0.000 0.806 255 A HN 0.161 nan 8.150 nan 0.000 0.448 256 L N -0.786 120.217 121.223 -0.366 0.000 2.253 256 L HA -0.045 4.296 4.340 0.003 0.000 0.205 256 L C 2.853 179.569 176.870 -0.256 0.000 1.078 256 L CA 1.343 55.997 54.840 -0.311 0.000 0.805 256 L CB -0.831 41.026 42.059 -0.337 0.000 0.963 256 L HN 0.548 nan 8.230 nan 0.000 0.459 257 T N -2.406 112.041 114.554 -0.179 0.000 2.821 257 T HA -0.162 4.190 4.350 0.003 0.000 0.267 257 T C 2.082 176.684 174.700 -0.163 0.000 1.046 257 T CA 1.398 63.439 62.100 -0.098 0.000 1.139 257 T CB -0.556 68.296 68.868 -0.027 0.000 0.871 257 T HN 0.401 nan 8.240 nan 0.000 0.454 258 S N 0.724 116.346 115.700 -0.130 0.000 2.383 258 S HA -0.136 4.335 4.470 0.003 0.000 0.227 258 S C 1.928 176.441 174.600 -0.144 0.000 1.026 258 S CA 0.696 58.836 58.200 -0.100 0.000 0.981 258 S CB -1.091 62.107 63.200 -0.003 0.000 0.818 258 S HN 0.477 nan 8.310 nan 0.000 0.472 259 Y N 2.041 122.144 120.300 -0.327 0.000 2.207 259 Y HA 0.080 4.632 4.550 0.003 0.000 0.287 259 Y C 1.656 177.324 175.900 -0.386 0.000 1.156 259 Y CA 0.596 58.505 58.100 -0.317 0.000 1.182 259 Y CB -0.544 37.717 38.460 -0.333 0.000 0.979 259 Y HN 0.228 nan 8.280 nan 0.000 0.521 260 L N -0.468 120.416 121.223 -0.565 0.000 2.599 260 L HA 0.220 4.562 4.340 0.003 0.000 0.230 260 L C 1.748 177.954 176.870 -1.107 0.000 1.141 260 L CA 1.081 55.397 54.840 -0.873 0.000 0.877 260 L CB -0.526 40.929 42.059 -1.006 0.000 1.009 260 L HN 0.372 nan 8.230 nan 0.000 0.447 261 G N -1.199 107.127 108.800 -0.790 0.000 2.131 261 G HA2 -0.286 3.675 3.960 0.003 0.000 0.223 261 G HA3 -0.286 3.675 3.960 0.003 0.000 0.223 261 G C 0.226 174.831 174.900 -0.492 0.000 0.990 261 G CA -0.405 44.356 45.100 -0.566 0.000 0.671 261 G HN 0.254 nan 8.290 nan 0.000 0.521 262 F N 1.711 121.512 119.950 -0.248 0.000 2.425 262 F HA 0.500 5.028 4.527 0.002 0.000 0.354 262 F C 1.372 177.087 175.800 -0.141 0.000 1.162 262 F CA 0.094 57.952 58.000 -0.238 0.000 1.250 262 F CB 0.557 39.278 39.000 -0.465 0.000 1.579 262 F HN 0.701 nan 8.300 nan 0.000 0.589 263 G N 2.058 110.894 108.800 0.061 0.000 2.796 263 G HA2 -0.233 3.729 3.960 0.003 0.000 0.571 263 G HA3 -0.233 3.729 3.960 0.003 0.000 0.571 263 G C -0.852 174.079 174.900 0.053 0.000 1.370 263 G CA -1.153 43.984 45.100 0.062 0.000 0.856 263 G HN 0.461 nan 8.290 nan 0.000 0.538 264 N N -1.133 117.623 118.700 0.094 0.000 2.447 264 N HA 0.412 5.154 4.740 0.003 0.000 0.271 264 N C -0.158 175.468 175.510 0.194 0.000 1.226 264 N CA -0.505 52.611 53.050 0.111 0.000 0.980 264 N CB 0.359 38.902 38.487 0.093 0.000 1.206 264 N HN 0.540 nan 8.380 nan 0.000 0.558 265 Y N 1.315 121.630 120.300 0.024 0.000 2.568 265 Y HA 0.173 4.724 4.550 0.002 0.000 0.338 265 Y C -0.528 175.398 175.900 0.044 0.000 1.245 265 Y CA -0.435 57.678 58.100 0.022 0.000 1.667 265 Y CB -1.007 37.450 38.460 -0.005 0.000 1.568 265 Y HN 0.340 nan 8.280 nan 0.000 0.471 266 E N 4.098 124.377 120.200 0.131 0.000 2.266 266 E HA 0.597 4.948 4.350 0.003 0.000 0.268 266 E C -1.532 175.150 176.600 0.136 0.000 0.879 266 E CA -1.024 55.392 56.400 0.028 0.000 0.762 266 E CB 2.532 32.291 29.700 0.099 0.000 1.199 266 E HN 0.370 nan 8.360 nan 0.000 0.422 267 L N 1.446 122.673 121.223 0.005 0.000 2.388 267 L HA 0.512 4.853 4.340 0.003 0.000 0.264 267 L C -0.304 176.544 176.870 -0.037 0.000 0.998 267 L CA -0.674 54.215 54.840 0.081 0.000 0.817 267 L CB 2.047 44.120 42.059 0.023 0.000 1.338 267 L HN 0.305 nan 8.230 nan 0.000 0.414 268 R N 1.557 122.046 120.500 -0.019 0.000 2.357 268 R HA 0.507 4.849 4.340 0.003 0.000 0.296 268 R C -0.646 175.617 176.300 -0.061 0.000 1.052 268 R CA -0.623 55.399 56.100 -0.130 0.000 0.988 268 R CB 0.693 30.894 30.300 -0.165 0.000 1.025 268 R HN 0.545 nan 8.270 nan 0.000 0.469 269 L N 6.143 127.319 121.223 -0.079 0.000 2.543 269 L HA 0.007 4.348 4.340 0.003 0.000 0.285 269 L C -0.934 175.912 176.870 -0.039 0.000 1.236 269 L CA -0.831 53.975 54.840 -0.057 0.000 0.871 269 L CB 0.580 42.602 42.059 -0.061 0.000 1.121 269 L HN 0.670 nan 8.230 nan 0.000 0.501 270 P HA -0.002 nan 4.420 nan 0.000 0.233 270 P C 0.257 177.538 177.300 -0.031 0.000 1.167 270 P CA 0.603 63.683 63.100 -0.034 0.000 0.770 270 P CB 0.273 31.952 31.700 -0.034 0.000 0.837 271 L N 0.737 121.946 121.223 -0.023 0.000 2.452 271 L HA 0.248 4.589 4.340 0.003 0.000 0.267 271 L C 0.660 177.507 176.870 -0.038 0.000 1.188 271 L CA -0.603 54.227 54.840 -0.018 0.000 0.821 271 L CB 0.764 42.827 42.059 0.006 0.000 1.102 271 L HN -0.184 nan 8.230 nan 0.000 0.470 272 V N -1.485 118.401 119.914 -0.046 0.000 2.962 272 V HA 0.586 4.708 4.120 0.003 0.000 0.313 272 V C 0.004 176.033 176.094 -0.109 0.000 1.099 272 V CA -0.943 61.308 62.300 -0.082 0.000 0.971 272 V CB 1.580 33.361 31.823 -0.071 0.000 1.028 272 V HN 0.832 nan 8.190 nan 0.000 0.430 273 S N 2.877 118.442 115.700 -0.226 0.000 2.579 273 S HA 0.485 4.956 4.470 0.003 0.000 0.275 273 S C 0.063 174.583 174.600 -0.134 0.000 1.345 273 S CA -0.511 57.463 58.200 -0.377 0.000 1.031 273 S CB 0.584 63.206 63.200 -0.964 0.000 0.892 273 S HN 0.846 nan 8.310 nan 0.000 0.529 274 L N 2.230 123.483 121.223 0.051 0.000 2.581 274 L HA 0.041 4.383 4.340 0.003 0.000 0.299 274 L C 1.021 177.923 176.870 0.052 0.000 1.261 274 L CA 0.846 55.746 54.840 0.100 0.000 0.866 274 L CB -0.562 41.618 42.059 0.202 0.000 1.113 274 L HN 0.704 nan 8.230 nan 0.000 0.514 275 E N 1.966 122.183 120.200 0.028 0.000 2.442 275 E HA -0.078 4.274 4.350 0.003 0.000 0.262 275 E C 0.673 177.296 176.600 0.037 0.000 1.004 275 E CA 0.098 56.508 56.400 0.016 0.000 0.928 275 E CB 0.428 30.132 29.700 0.007 0.000 0.937 275 E HN 0.507 nan 8.360 nan 0.000 0.446 276 D N 1.225 121.643 120.400 0.029 0.000 2.310 276 D HA -0.115 4.526 4.640 0.003 0.000 0.212 276 D C 1.252 177.561 176.300 0.015 0.000 0.965 276 D CA 0.831 54.856 54.000 0.041 0.000 0.879 276 D CB -0.328 40.496 40.800 0.041 0.000 0.921 276 D HN 0.245 nan 8.370 nan 0.000 0.510 277 T N 0.592 115.150 114.554 0.007 0.000 2.699 277 T HA -0.159 4.192 4.350 0.003 0.000 0.268 277 T C 1.240 175.935 174.700 -0.007 0.000 1.036 277 T CA 1.692 63.790 62.100 -0.003 0.000 1.147 277 T CB -0.294 68.573 68.868 -0.002 0.000 0.862 277 T HN 0.210 nan 8.240 nan 0.000 0.446 278 D N 0.483 120.885 120.400 0.003 0.000 2.149 278 D HA -0.031 4.611 4.640 0.003 0.000 0.201 278 D C 2.304 178.594 176.300 -0.017 0.000 0.972 278 D CA 1.014 55.014 54.000 -0.001 0.000 0.835 278 D CB -0.421 40.387 40.800 0.013 0.000 0.966 278 D HN 0.331 nan 8.370 nan 0.000 0.476 279 T N 1.286 115.841 114.554 0.002 0.000 2.720 279 T HA -0.144 4.207 4.350 0.003 0.000 0.268 279 T C 1.928 176.551 174.700 -0.128 0.000 1.037 279 T CA 1.132 63.203 62.100 -0.049 0.000 1.144 279 T CB 0.021 68.916 68.868 0.045 0.000 0.864 279 T HN 0.192 nan 8.240 nan 0.000 0.444 280 K N 0.465 120.812 120.400 -0.088 0.000 2.026 280 K HA -0.028 4.294 4.320 0.003 0.000 0.208 280 K C 2.371 178.912 176.600 -0.098 0.000 1.048 280 K CA 0.947 57.169 56.287 -0.108 0.000 0.929 280 K CB -0.525 31.938 32.500 -0.062 0.000 0.713 280 K HN 0.114 nan 8.250 nan 0.000 0.439 281 V N 2.262 122.140 119.914 -0.061 0.000 2.287 281 V HA -0.269 3.853 4.120 0.003 0.000 0.248 281 V C 2.252 178.316 176.094 -0.051 0.000 1.053 281 V CA 1.608 63.883 62.300 -0.042 0.000 1.027 281 V CB -0.407 31.401 31.823 -0.025 0.000 0.646 281 V HN 0.363 nan 8.190 nan 0.000 0.447 282 L N -0.366 120.812 121.223 -0.074 0.000 2.017 282 L HA -0.201 4.140 4.340 0.003 0.000 0.208 282 L C 2.879 179.693 176.870 -0.094 0.000 1.073 282 L CA 1.870 56.662 54.840 -0.080 0.000 0.745 282 L CB -0.324 41.672 42.059 -0.106 0.000 0.894 282 L HN 0.291 nan 8.230 nan 0.000 0.432 283 R N -0.236 120.138 120.500 -0.210 0.000 2.081 283 R HA -0.187 4.154 4.340 0.003 0.000 0.235 283 R C 2.035 178.302 176.300 -0.054 0.000 1.131 283 R CA 1.622 57.537 56.100 -0.308 0.000 0.960 283 R CB -0.243 29.542 30.300 -0.860 0.000 0.856 283 R HN 0.501 nan 8.270 nan 0.000 0.436 284 E N -0.338 119.832 120.200 -0.051 0.000 2.150 284 E HA -0.120 4.232 4.350 0.003 0.000 0.193 284 E C 1.737 178.374 176.600 0.061 0.000 0.985 284 E CA 1.480 57.895 56.400 0.025 0.000 0.814 284 E CB 0.051 29.751 29.700 0.001 0.000 0.752 284 E HN 0.323 nan 8.360 nan 0.000 0.466 285 T N 0.394 114.980 114.554 0.053 0.000 2.821 285 T HA -0.175 4.176 4.350 0.003 0.000 0.267 285 T C 1.538 176.318 174.700 0.133 0.000 1.046 285 T CA 1.050 63.191 62.100 0.068 0.000 1.139 285 T CB -0.370 68.521 68.868 0.038 0.000 0.871 285 T HN 0.284 nan 8.240 nan 0.000 0.454 286 Y N 2.736 123.064 120.300 0.045 0.000 2.089 286 Y HA -0.210 4.342 4.550 0.002 0.000 0.282 286 Y C 2.052 178.067 175.900 0.192 0.000 1.139 286 Y CA 1.612 59.782 58.100 0.117 0.000 1.123 286 Y CB -0.640 37.880 38.460 0.101 0.000 0.980 286 Y HN 0.072 nan 8.280 nan 0.000 0.493 287 D N -0.468 120.010 120.400 0.131 0.000 2.170 287 D HA -0.215 4.427 4.640 0.003 0.000 0.193 287 D C 2.104 178.374 176.300 -0.051 0.000 1.004 287 D CA 2.204 56.214 54.000 0.018 0.000 0.860 287 D CB -0.575 40.314 40.800 0.148 0.000 0.931 287 D HN 0.437 nan 8.370 nan 0.000 0.448 288 T N 0.174 114.732 114.554 0.007 0.000 2.777 288 T HA -0.130 4.222 4.350 0.003 0.000 0.266 288 T C 1.658 176.348 174.700 -0.017 0.000 1.040 288 T CA 0.601 62.701 62.100 -0.001 0.000 1.141 288 T CB -0.388 68.496 68.868 0.028 0.000 0.868 288 T HN 0.154 nan 8.240 nan 0.000 0.444 289 F N 2.487 122.361 119.950 -0.127 0.000 2.095 289 F HA -0.119 4.410 4.527 0.003 0.000 0.298 289 F C 2.084 177.781 175.800 -0.171 0.000 1.104 289 F CA 1.293 59.211 58.000 -0.137 0.000 1.232 289 F CB -0.127 38.794 39.000 -0.131 0.000 0.987 289 F HN -0.114 nan 8.300 nan 0.000 0.475 290 K N 0.690 120.878 120.400 -0.352 0.000 2.097 290 K HA -0.032 4.289 4.320 0.003 0.000 0.205 290 K C 2.315 178.739 176.600 -0.294 0.000 1.050 290 K CA 1.178 57.230 56.287 -0.392 0.000 0.938 290 K CB -1.154 31.140 32.500 -0.343 0.000 0.718 290 K HN 0.394 nan 8.250 nan 0.000 0.442 291 A N 1.091 123.787 122.820 -0.206 0.000 1.930 291 A HA -0.035 4.286 4.320 0.003 0.000 0.217 291 A C 2.441 179.933 177.584 -0.154 0.000 1.175 291 A CA 1.759 53.713 52.037 -0.139 0.000 0.627 291 A CB -1.044 17.906 19.000 -0.084 0.000 0.815 291 A HN 0.363 nan 8.150 nan 0.000 0.443 292 G N -0.139 108.543 108.800 -0.196 0.000 2.516 292 G HA2 -0.098 3.863 3.960 0.003 0.000 0.221 292 G HA3 -0.098 3.863 3.960 0.003 0.000 0.221 292 G C 0.687 175.467 174.900 -0.199 0.000 1.107 292 G CA 0.861 45.851 45.100 -0.184 0.000 0.747 292 G HN 0.701 nan 8.290 nan 0.000 0.567 293 E N 0.000 120.051 120.200 -0.248 0.000 2.725 293 E HA 0.000 4.352 4.350 0.003 0.000 0.291 293 E CA 0.000 56.280 56.400 -0.199 0.000 0.976 293 E CB 0.000 29.553 29.700 -0.244 0.000 0.812 293 E HN 0.000 nan 8.360 nan 0.000 0.440