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 3di1_1_A 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 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 0.000 174.623 174.700 -0.129 0.000 1.109 2 T CA 0.000 62.022 62.100 -0.130 0.000 1.349 2 T CB 0.000 68.757 68.868 -0.185 0.000 0.612 3 H N 1.994 121.060 119.070 -0.007 0.000 2.836 3 H HA 0.314 4.873 4.556 0.005 0.000 0.368 3 H C 1.752 177.101 175.328 0.034 0.000 1.164 3 H CA 0.429 56.466 56.048 -0.020 0.000 1.425 3 H CB 0.575 30.293 29.762 -0.074 0.000 1.414 3 H HN 0.265 nan 8.280 nan 0.000 0.614 4 L N 0.937 122.288 121.223 0.214 0.000 2.042 4 L HA -0.165 4.177 4.340 0.005 0.000 0.210 4 L C 0.643 177.705 176.870 0.320 0.000 1.076 4 L CA 1.723 56.706 54.840 0.239 0.000 0.749 4 L CB -0.173 42.064 42.059 0.297 0.000 0.893 4 L HN 0.519 nan 8.230 nan 0.000 0.432 5 F N -3.720 116.293 119.950 0.105 0.000 2.817 5 F HA 0.639 5.168 4.527 0.004 0.000 0.317 5 F C -1.075 174.783 175.800 0.097 0.000 1.168 5 F CA -1.287 56.728 58.000 0.025 0.000 0.911 5 F CB 1.281 40.212 39.000 -0.114 0.000 1.337 5 F HN -0.345 nan 8.300 nan 0.000 0.464 6 E N 0.572 120.780 120.200 0.013 0.000 2.314 6 E HA 0.600 4.953 4.350 0.005 0.000 0.272 6 E C -0.134 176.288 176.600 -0.297 0.000 0.884 6 E CA -0.491 55.819 56.400 -0.149 0.000 0.753 6 E CB 2.297 32.006 29.700 0.015 0.000 1.213 6 E HN 1.249 nan 8.360 nan 0.000 0.432 7 G N 0.510 108.806 108.800 -0.840 0.000 2.445 7 G HA2 -0.214 3.749 3.960 0.005 0.000 0.212 7 G HA3 -0.214 3.749 3.960 0.005 0.000 0.212 7 G C -0.909 173.820 174.900 -0.284 0.000 1.217 7 G CA -0.521 43.862 45.100 -1.193 0.000 1.002 7 G HN 0.441 nan 8.290 nan 0.000 0.574 8 V N 2.152 121.987 119.914 -0.131 0.000 2.385 8 V HA 0.615 4.738 4.120 0.005 0.000 0.269 8 V C 1.260 177.288 176.094 -0.111 0.000 1.043 8 V CA 0.490 62.798 62.300 0.013 0.000 0.906 8 V CB 0.603 32.485 31.823 0.100 0.000 0.995 8 V HN 1.526 nan 8.190 nan 0.000 0.467 9 G N 3.631 112.306 108.800 -0.208 0.000 2.410 9 G HA2 0.594 4.557 3.960 0.005 0.000 0.330 9 G HA3 0.594 4.557 3.960 0.005 0.000 0.330 9 G C -0.908 173.833 174.900 -0.265 0.000 1.142 9 G CA -0.477 44.289 45.100 -0.556 0.000 0.902 9 G HN 0.543 nan 8.290 nan 0.000 0.491 10 V N 1.074 120.823 119.914 -0.275 0.000 2.417 10 V HA 0.549 4.672 4.120 0.005 0.000 0.291 10 V C 0.656 176.631 176.094 -0.198 0.000 1.024 10 V CA -0.872 61.320 62.300 -0.180 0.000 0.861 10 V CB 1.419 33.138 31.823 -0.174 0.000 0.985 10 V HN 1.007 nan 8.190 nan 0.000 0.436 11 A N 5.631 128.360 122.820 -0.151 0.000 2.906 11 A HA 0.416 4.738 4.320 0.005 0.000 0.289 11 A C -0.140 177.369 177.584 -0.126 0.000 1.675 11 A CA -0.173 51.778 52.037 -0.143 0.000 1.372 11 A CB -0.597 18.331 19.000 -0.120 0.000 1.091 11 A HN 0.837 nan 8.150 nan 0.000 0.579 12 L N 3.788 124.913 121.223 -0.163 0.000 2.559 12 L HA 0.191 4.534 4.340 0.005 0.000 0.274 12 L C 1.096 177.893 176.870 -0.121 0.000 1.205 12 L CA 0.786 55.511 54.840 -0.192 0.000 0.907 12 L CB 0.041 41.952 42.059 -0.246 0.000 1.153 12 L HN 0.699 nan 8.230 nan 0.000 0.490 13 T N 1.373 115.890 114.554 -0.061 0.000 2.860 13 T HA 0.252 4.605 4.350 0.005 0.000 0.299 13 T C 0.325 174.967 174.700 -0.097 0.000 1.045 13 T CA -0.626 61.450 62.100 -0.041 0.000 1.071 13 T CB 0.206 69.098 68.868 0.040 0.000 0.985 13 T HN 0.705 nan 8.240 nan 0.000 0.537 14 T N 4.322 118.750 114.554 -0.209 0.000 2.733 14 T HA 0.428 4.780 4.350 0.005 0.000 0.294 14 T C -2.457 171.945 174.700 -0.495 0.000 0.956 14 T CA -1.065 60.819 62.100 -0.359 0.000 0.987 14 T CB 0.824 69.372 68.868 -0.533 0.000 0.920 14 T HN 0.525 nan 8.240 nan 0.000 0.470 15 P HA 0.377 nan 4.420 nan 0.000 0.282 15 P C -1.033 176.188 177.300 -0.131 0.000 1.274 15 P CA -0.453 62.564 63.100 -0.139 0.000 0.770 15 P CB 0.265 31.974 31.700 0.015 0.000 0.867 16 F N 1.094 121.077 119.950 0.054 0.000 2.507 16 F HA 0.557 5.087 4.527 0.004 0.000 0.327 16 F C 0.941 176.759 175.800 0.030 0.000 1.068 16 F CA -0.727 57.294 58.000 0.034 0.000 0.965 16 F CB 1.883 40.895 39.000 0.021 0.000 1.192 16 F HN 0.093 nan 8.300 nan 0.000 0.476 17 T N 2.580 117.279 114.554 0.243 0.000 3.066 17 T HA 0.217 4.570 4.350 0.005 0.000 0.318 17 T C -0.373 174.372 174.700 0.075 0.000 0.979 17 T CA -0.539 61.638 62.100 0.127 0.000 1.025 17 T CB -0.041 68.886 68.868 0.098 0.000 1.002 17 T HN 0.655 nan 8.240 nan 0.000 0.453 18 N N 3.595 122.321 118.700 0.043 0.000 2.727 18 N HA -0.213 4.530 4.740 0.005 0.000 0.249 18 N C 0.515 175.997 175.510 -0.046 0.000 1.048 18 N CA 1.465 54.514 53.050 -0.002 0.000 0.714 18 N CB -1.269 37.218 38.487 -0.001 0.000 0.959 18 N HN 0.862 nan 8.380 nan 0.000 0.544 19 N N -2.225 116.421 118.700 -0.089 0.000 2.965 19 N HA -0.226 4.517 4.740 0.005 0.000 0.232 19 N C -1.189 174.170 175.510 -0.252 0.000 0.913 19 N CA 1.949 54.828 53.050 -0.284 0.000 0.981 19 N CB -0.629 37.707 38.487 -0.253 0.000 1.077 19 N HN 0.705 nan 8.380 nan 0.000 0.589 20 K N 0.075 120.462 120.400 -0.023 0.000 2.138 20 K HA 0.503 4.826 4.320 0.005 0.000 0.263 20 K C -0.180 176.570 176.600 0.249 0.000 0.965 20 K CA -0.844 55.480 56.287 0.063 0.000 0.868 20 K CB 2.000 34.526 32.500 0.043 0.000 1.083 20 K HN -0.081 nan 8.250 nan 0.000 0.443 21 V N 3.214 123.294 119.914 0.276 0.000 2.557 21 V HA -0.091 4.032 4.120 0.005 0.000 0.301 21 V C 0.460 176.639 176.094 0.142 0.000 1.026 21 V CA 0.078 62.531 62.300 0.256 0.000 1.137 21 V CB -0.072 31.856 31.823 0.174 0.000 0.917 21 V HN 0.718 nan 8.190 nan 0.000 0.484 22 N N 5.520 124.291 118.700 0.118 0.000 2.500 22 N HA 0.203 4.945 4.740 0.005 0.000 0.236 22 N C 0.742 176.284 175.510 0.053 0.000 1.022 22 N CA -0.516 52.583 53.050 0.080 0.000 0.935 22 N CB 1.087 39.624 38.487 0.083 0.000 1.147 22 N HN 0.486 nan 8.380 nan 0.000 0.512 23 I N 2.030 122.626 120.570 0.044 0.000 2.315 23 I HA -0.156 4.017 4.170 0.005 0.000 0.248 23 I C 1.907 178.041 176.117 0.027 0.000 1.117 23 I CA 0.938 62.255 61.300 0.029 0.000 1.404 23 I CB -0.486 37.529 38.000 0.024 0.000 1.071 23 I HN 0.516 nan 8.210 nan 0.000 0.419 24 E N 1.037 121.258 120.200 0.035 0.000 2.077 24 E HA -0.127 4.225 4.350 0.005 0.000 0.193 24 E C 2.327 178.959 176.600 0.053 0.000 0.989 24 E CA 1.386 57.809 56.400 0.038 0.000 0.800 24 E CB -0.175 29.547 29.700 0.036 0.000 0.746 24 E HN 0.446 nan 8.360 nan 0.000 0.452 25 A N 1.282 124.142 122.820 0.066 0.000 1.930 25 A HA -0.128 4.195 4.320 0.005 0.000 0.217 25 A C 2.255 179.884 177.584 0.076 0.000 1.175 25 A CA 1.082 53.183 52.037 0.107 0.000 0.627 25 A CB -0.550 18.521 19.000 0.117 0.000 0.815 25 A HN 0.240 nan 8.150 nan 0.000 0.443 26 L N -0.041 121.203 121.223 0.035 0.000 2.012 26 L HA -0.175 4.168 4.340 0.005 0.000 0.210 26 L C 2.196 179.048 176.870 -0.030 0.000 1.073 26 L CA 2.377 57.213 54.840 -0.007 0.000 0.748 26 L CB -0.469 41.580 42.059 -0.017 0.000 0.891 26 L HN 0.339 nan 8.230 nan 0.000 0.431 27 K N -1.257 119.139 120.400 -0.007 0.000 2.026 27 K HA -0.117 4.206 4.320 0.005 0.000 0.208 27 K C 1.899 178.500 176.600 0.002 0.000 1.048 27 K CA 1.872 58.153 56.287 -0.010 0.000 0.929 27 K CB -0.461 32.042 32.500 0.006 0.000 0.713 27 K HN 0.391 nan 8.250 nan 0.000 0.439 28 T N 0.037 114.614 114.554 0.037 0.000 2.720 28 T HA -0.213 4.140 4.350 0.005 0.000 0.268 28 T C 1.677 176.376 174.700 -0.002 0.000 1.037 28 T CA 1.404 63.554 62.100 0.083 0.000 1.144 28 T CB -0.366 68.606 68.868 0.174 0.000 0.864 28 T HN 0.415 nan 8.240 nan 0.000 0.444 29 H N -0.008 118.809 119.070 -0.421 0.000 2.326 29 H HA -0.041 4.517 4.556 0.004 0.000 0.301 29 H C 2.275 177.397 175.328 -0.344 0.000 1.081 29 H CA 1.036 56.521 56.048 -0.939 0.000 1.334 29 H CB 0.018 29.130 29.762 -1.083 0.000 1.385 29 H HN 0.104 nan 8.280 nan 0.000 0.504 30 V N 1.194 120.996 119.914 -0.187 0.000 2.287 30 V HA -0.297 3.825 4.120 0.005 0.000 0.248 30 V C 1.877 177.924 176.094 -0.077 0.000 1.053 30 V CA 2.213 64.409 62.300 -0.174 0.000 1.027 30 V CB -0.655 31.079 31.823 -0.148 0.000 0.646 30 V HN 0.529 nan 8.190 nan 0.000 0.447 31 N N -0.516 118.175 118.700 -0.015 0.000 2.069 31 N HA -0.242 4.500 4.740 0.005 0.000 0.191 31 N C 1.825 177.376 175.510 0.069 0.000 1.031 31 N CA 1.716 54.781 53.050 0.025 0.000 0.852 31 N CB -0.284 38.236 38.487 0.056 0.000 1.018 31 N HN 0.537 nan 8.380 nan 0.000 0.423 32 F N 1.471 121.413 119.950 -0.013 0.000 2.126 32 F HA -0.173 4.356 4.527 0.004 0.000 0.299 32 F C 1.763 177.578 175.800 0.025 0.000 1.096 32 F CA 1.056 59.087 58.000 0.051 0.000 1.255 32 F CB -0.245 38.845 39.000 0.150 0.000 0.997 32 F HN -0.052 nan 8.300 nan 0.000 0.479 33 L N 0.503 121.664 121.223 -0.103 0.000 2.012 33 L HA -0.210 4.133 4.340 0.005 0.000 0.210 33 L C 2.404 179.148 176.870 -0.210 0.000 1.073 33 L CA 1.682 56.382 54.840 -0.234 0.000 0.748 33 L CB -1.470 40.476 42.059 -0.188 0.000 0.891 33 L HN 0.260 nan 8.230 nan 0.000 0.431 34 L N -1.186 119.952 121.223 -0.142 0.000 2.056 34 L HA -0.180 4.163 4.340 0.005 0.000 0.207 34 L C 2.309 179.118 176.870 -0.101 0.000 1.078 34 L CA 1.013 55.786 54.840 -0.111 0.000 0.749 34 L CB -0.527 41.485 42.059 -0.079 0.000 0.901 34 L HN 0.278 nan 8.230 nan 0.000 0.433 35 E N 0.018 120.160 120.200 -0.097 0.000 2.268 35 E HA -0.119 4.234 4.350 0.005 0.000 0.195 35 E C 0.963 177.495 176.600 -0.113 0.000 0.995 35 E CA 0.520 56.874 56.400 -0.075 0.000 0.836 35 E CB 0.050 29.732 29.700 -0.031 0.000 0.763 35 E HN 0.408 nan 8.360 nan 0.000 0.491 36 N N 0.676 119.252 118.700 -0.206 0.000 2.273 36 N HA 0.054 4.797 4.740 0.005 0.000 0.231 36 N C -0.457 174.975 175.510 -0.130 0.000 1.134 36 N CA 0.075 52.999 53.050 -0.209 0.000 0.856 36 N CB 0.775 39.006 38.487 -0.426 0.000 1.068 36 N HN 0.070 nan 8.380 nan 0.000 0.510 37 N N -0.369 118.271 118.700 -0.100 0.000 2.952 37 N HA -0.138 4.605 4.740 0.005 0.000 0.245 37 N C -0.130 175.341 175.510 -0.065 0.000 1.029 37 N CA 0.654 53.669 53.050 -0.058 0.000 0.870 37 N CB -1.549 36.926 38.487 -0.019 0.000 1.121 37 N HN 0.331 nan 8.380 nan 0.000 0.559 38 A N 0.534 123.291 122.820 -0.105 0.000 2.565 38 A HA 0.098 4.420 4.320 0.005 0.000 0.237 38 A C 1.403 178.903 177.584 -0.141 0.000 1.053 38 A CA 0.557 52.519 52.037 -0.125 0.000 0.755 38 A CB 0.345 19.247 19.000 -0.165 0.000 0.980 38 A HN 0.177 nan 8.150 nan 0.000 0.506 39 Q N 0.063 119.758 119.800 -0.174 0.000 2.408 39 Q HA 0.343 4.686 4.340 0.005 0.000 0.205 39 Q C 0.332 176.124 176.000 -0.345 0.000 0.919 39 Q CA 1.157 56.859 55.803 -0.168 0.000 0.932 39 Q CB 0.249 28.959 28.738 -0.046 0.000 1.058 39 Q HN 1.013 nan 8.270 nan 0.000 0.517 40 A N 0.384 122.885 122.820 -0.531 0.000 2.599 40 A HA 0.565 4.888 4.320 0.005 0.000 0.294 40 A C -1.539 175.742 177.584 -0.505 0.000 1.055 40 A CA -0.674 50.970 52.037 -0.655 0.000 0.683 40 A CB 0.936 19.066 19.000 -1.450 0.000 1.278 40 A HN 0.050 nan 8.150 nan 0.000 0.412 41 I N 1.891 122.234 120.570 -0.379 0.000 2.382 41 I HA 0.380 4.553 4.170 0.005 0.000 0.286 41 I C -0.970 174.984 176.117 -0.272 0.000 1.002 41 I CA -0.491 60.630 61.300 -0.299 0.000 1.135 41 I CB 1.014 38.876 38.000 -0.230 0.000 1.288 41 I HN 0.444 nan 8.210 nan 0.000 0.448 42 I N 7.264 127.675 120.570 -0.265 0.000 2.301 42 I HA 0.220 4.393 4.170 0.005 0.000 0.292 42 I C 0.311 176.333 176.117 -0.159 0.000 1.046 42 I CA -0.264 60.913 61.300 -0.204 0.000 1.282 42 I CB 1.126 38.996 38.000 -0.216 0.000 1.409 42 I HN 0.158 nan 8.210 nan 0.000 0.484 43 V N 7.113 126.954 119.914 -0.121 0.000 2.472 43 V HA 0.397 4.520 4.120 0.005 0.000 0.290 43 V C 0.333 176.392 176.094 -0.059 0.000 1.037 43 V CA -0.794 61.449 62.300 -0.096 0.000 0.908 43 V CB 1.298 33.071 31.823 -0.083 0.000 0.985 43 V HN 0.858 nan 8.190 nan 0.000 0.454 44 N N 2.162 120.833 118.700 -0.049 0.000 2.754 44 N HA -0.137 4.605 4.740 0.005 0.000 0.248 44 N C 0.358 175.870 175.510 0.004 0.000 1.093 44 N CA 1.073 54.115 53.050 -0.013 0.000 0.699 44 N CB -0.949 37.542 38.487 0.008 0.000 1.016 44 N HN 0.987 nan 8.380 nan 0.000 0.552 45 G N -0.544 108.242 108.800 -0.022 0.000 2.510 45 G HA2 0.353 4.316 3.960 0.005 0.000 0.280 45 G HA3 0.353 4.316 3.960 0.005 0.000 0.280 45 G C 1.106 176.024 174.900 0.030 0.000 1.386 45 G CA 0.448 45.544 45.100 -0.007 0.000 1.047 45 G HN 0.115 nan 8.290 nan 0.000 0.527 46 T N 0.037 114.633 114.554 0.071 0.000 2.720 46 T HA -0.142 4.211 4.350 0.005 0.000 0.268 46 T C 2.519 177.237 174.700 0.030 0.000 1.037 46 T CA 2.000 64.144 62.100 0.074 0.000 1.144 46 T CB -0.497 68.451 68.868 0.134 0.000 0.864 46 T HN 0.413 nan 8.240 nan 0.000 0.444 47 T N 1.851 116.409 114.554 0.007 0.000 2.881 47 T HA 0.063 4.415 4.350 0.005 0.000 0.270 47 T C 2.133 176.820 174.700 -0.021 0.000 1.068 47 T CA 0.939 63.034 62.100 -0.008 0.000 1.131 47 T CB -0.362 68.490 68.868 -0.027 0.000 0.871 47 T HN 0.456 nan 8.240 nan 0.000 0.479 48 A N 0.777 123.579 122.820 -0.030 0.000 2.238 48 A HA 0.160 4.483 4.320 0.005 0.000 0.208 48 A C 0.790 178.361 177.584 -0.021 0.000 1.177 48 A CA 0.302 52.309 52.037 -0.050 0.000 0.804 48 A CB -0.397 18.572 19.000 -0.052 0.000 0.823 48 A HN 0.588 nan 8.150 nan 0.000 0.482 49 E N -0.716 119.494 120.200 0.017 0.000 2.637 49 E HA -0.245 4.108 4.350 0.005 0.000 0.265 49 E C 1.192 177.836 176.600 0.073 0.000 1.073 49 E CA 0.385 56.821 56.400 0.059 0.000 0.778 49 E CB -2.153 27.619 29.700 0.120 0.000 1.362 49 E HN 0.909 nan 8.360 nan 0.000 0.413 50 S N -0.768 114.965 115.700 0.054 0.000 2.392 50 S HA -0.167 4.306 4.470 0.005 0.000 0.232 50 S C -0.637 174.005 174.600 0.071 0.000 1.041 50 S CA 1.356 59.594 58.200 0.064 0.000 1.026 50 S CB -0.800 62.439 63.200 0.065 0.000 0.845 50 S HN 0.194 nan 8.310 nan 0.000 0.465 51 P HA -0.021 nan 4.420 nan 0.000 0.221 51 P C 1.400 178.733 177.300 0.054 0.000 1.145 51 P CA 1.732 64.863 63.100 0.052 0.000 0.795 51 P CB -0.419 31.289 31.700 0.014 0.000 0.775 52 T N -5.281 109.312 114.554 0.065 0.000 3.054 52 T HA 0.229 4.582 4.350 0.005 0.000 0.255 52 T C 0.502 175.249 174.700 0.078 0.000 1.035 52 T CA -0.184 61.952 62.100 0.060 0.000 0.941 52 T CB -0.523 68.380 68.868 0.058 0.000 1.026 52 T HN -0.081 nan 8.240 nan 0.000 0.533 53 L N 3.567 124.852 121.223 0.102 0.000 2.349 53 L HA 0.394 4.737 4.340 0.005 0.000 0.275 53 L C 1.171 178.083 176.870 0.070 0.000 1.115 53 L CA -0.824 54.082 54.840 0.109 0.000 0.820 53 L CB 0.972 43.098 42.059 0.111 0.000 1.135 53 L HN 0.315 nan 8.230 nan 0.000 0.445 54 T N -1.516 113.073 114.554 0.058 0.000 2.813 54 T HA 0.051 4.403 4.350 0.005 0.000 0.297 54 T C 1.178 175.905 174.700 0.044 0.000 1.036 54 T CA -0.464 61.660 62.100 0.041 0.000 1.044 54 T CB 1.074 69.960 68.868 0.029 0.000 0.993 54 T HN 0.629 nan 8.240 nan 0.000 0.535 55 T N 0.792 115.368 114.554 0.037 0.000 2.708 55 T HA -0.132 4.221 4.350 0.005 0.000 0.266 55 T C 1.641 176.359 174.700 0.031 0.000 1.037 55 T CA 1.925 64.046 62.100 0.034 0.000 1.146 55 T CB -0.734 68.152 68.868 0.029 0.000 0.865 55 T HN 0.937 nan 8.240 nan 0.000 0.435 56 D N 0.840 121.256 120.400 0.027 0.000 2.106 56 D HA -0.169 4.474 4.640 0.005 0.000 0.191 56 D C 2.064 178.383 176.300 0.031 0.000 0.997 56 D CA 1.630 55.645 54.000 0.025 0.000 0.834 56 D CB -0.124 40.690 40.800 0.022 0.000 0.956 56 D HN 0.482 nan 8.370 nan 0.000 0.448 57 E N -0.122 120.103 120.200 0.042 0.000 2.049 57 E HA -0.240 4.112 4.350 0.005 0.000 0.198 57 E C 2.258 178.887 176.600 0.048 0.000 1.007 57 E CA 1.311 57.746 56.400 0.058 0.000 0.809 57 E CB -0.050 29.703 29.700 0.088 0.000 0.749 57 E HN 0.335 nan 8.360 nan 0.000 0.450 58 K N 0.665 121.092 120.400 0.045 0.000 2.074 58 K HA -0.205 4.118 4.320 0.005 0.000 0.209 58 K C 2.106 178.718 176.600 0.020 0.000 1.048 58 K CA 1.530 57.837 56.287 0.033 0.000 0.926 58 K CB -0.096 32.425 32.500 0.036 0.000 0.713 58 K HN 0.182 nan 8.250 nan 0.000 0.444 59 E N 0.275 120.487 120.200 0.020 0.000 2.107 59 E HA -0.130 4.223 4.350 0.005 0.000 0.191 59 E C 2.155 178.761 176.600 0.009 0.000 0.982 59 E CA 0.759 57.167 56.400 0.013 0.000 0.809 59 E CB 0.044 29.752 29.700 0.014 0.000 0.756 59 E HN 0.213 nan 8.360 nan 0.000 0.459 60 R N 0.437 120.946 120.500 0.015 0.000 2.075 60 R HA -0.074 4.269 4.340 0.005 0.000 0.232 60 R C 2.358 178.662 176.300 0.006 0.000 1.126 60 R CA 1.016 57.123 56.100 0.013 0.000 0.963 60 R CB -0.164 30.149 30.300 0.021 0.000 0.858 60 R HN 0.160 nan 8.270 nan 0.000 0.435 61 I N 0.298 120.872 120.570 0.007 0.000 2.202 61 I HA -0.273 3.900 4.170 0.005 0.000 0.242 61 I C 2.230 178.335 176.117 -0.021 0.000 1.091 61 I CA 0.817 62.112 61.300 -0.008 0.000 1.368 61 I CB -0.212 37.782 38.000 -0.011 0.000 1.058 61 I HN 0.153 nan 8.210 nan 0.000 0.410 62 L N 1.043 122.257 121.223 -0.016 0.000 2.046 62 L HA -0.209 4.134 4.340 0.005 0.000 0.208 62 L C 2.337 179.193 176.870 -0.023 0.000 1.077 62 L CA 1.943 56.769 54.840 -0.023 0.000 0.747 62 L CB -0.619 41.431 42.059 -0.015 0.000 0.896 62 L HN 0.010 nan 8.230 nan 0.000 0.432 63 K N -0.767 119.625 120.400 -0.014 0.000 2.097 63 K HA -0.085 4.238 4.320 0.005 0.000 0.205 63 K C 1.950 178.540 176.600 -0.016 0.000 1.050 63 K CA 2.004 58.284 56.287 -0.012 0.000 0.938 63 K CB -0.763 31.734 32.500 -0.005 0.000 0.718 63 K HN 0.429 nan 8.250 nan 0.000 0.442 64 T N 0.226 114.770 114.554 -0.016 0.000 2.684 64 T HA -0.121 4.232 4.350 0.005 0.000 0.267 64 T C 1.845 176.526 174.700 -0.032 0.000 1.036 64 T CA 1.662 63.750 62.100 -0.019 0.000 1.148 64 T CB -0.364 68.495 68.868 -0.016 0.000 0.863 64 T HN -0.038 nan 8.240 nan 0.000 0.436 65 V N 1.362 121.250 119.914 -0.044 0.000 2.295 65 V HA -0.140 3.982 4.120 0.005 0.000 0.246 65 V C 2.419 178.480 176.094 -0.055 0.000 1.049 65 V CA 1.460 63.723 62.300 -0.062 0.000 1.024 65 V CB -0.675 31.098 31.823 -0.082 0.000 0.648 65 V HN 0.471 nan 8.190 nan 0.000 0.447 66 I N 0.299 120.843 120.570 -0.044 0.000 2.163 66 I HA -0.266 3.907 4.170 0.005 0.000 0.243 66 I C 2.258 178.357 176.117 -0.030 0.000 1.085 66 I CA 1.848 63.126 61.300 -0.037 0.000 1.347 66 I CB -0.503 37.481 38.000 -0.027 0.000 1.044 66 I HN 0.326 nan 8.210 nan 0.000 0.408 67 D N 0.360 120.745 120.400 -0.024 0.000 2.183 67 D HA -0.117 4.526 4.640 0.005 0.000 0.203 67 D C 1.947 178.235 176.300 -0.020 0.000 0.969 67 D CA 0.905 54.894 54.000 -0.018 0.000 0.842 67 D CB -0.159 40.634 40.800 -0.013 0.000 0.957 67 D HN 0.183 nan 8.370 nan 0.000 0.484 68 L N 0.404 121.611 121.223 -0.026 0.000 2.044 68 L HA -0.078 4.264 4.340 0.005 0.000 0.205 68 L C 2.135 178.985 176.870 -0.033 0.000 1.075 68 L CA 1.197 56.021 54.840 -0.027 0.000 0.747 68 L CB -0.438 41.603 42.059 -0.030 0.000 0.903 68 L HN -0.156 nan 8.230 nan 0.000 0.435 69 V N -0.016 119.871 119.914 -0.045 0.000 2.332 69 V HA -0.251 3.871 4.120 0.005 0.000 0.248 69 V C 1.233 177.305 176.094 -0.037 0.000 1.055 69 V CA 1.573 63.843 62.300 -0.051 0.000 1.038 69 V CB -0.834 30.949 31.823 -0.067 0.000 0.651 69 V HN 0.788 nan 8.190 nan 0.000 0.450 70 D N -0.371 120.011 120.400 -0.030 0.000 2.723 70 D HA -0.234 4.408 4.640 0.005 0.000 0.236 70 D C 0.698 176.986 176.300 -0.019 0.000 1.138 70 D CA 0.840 54.828 54.000 -0.020 0.000 0.676 70 D CB -0.923 39.867 40.800 -0.016 0.000 1.069 70 D HN 0.484 nan 8.370 nan 0.000 0.430 71 K N -1.801 118.585 120.400 -0.023 0.000 3.407 71 K HA -0.253 4.070 4.320 0.005 0.000 0.312 71 K C 1.494 178.081 176.600 -0.020 0.000 1.302 71 K CA 1.403 57.679 56.287 -0.018 0.000 0.931 71 K CB -1.734 30.761 32.500 -0.009 0.000 1.257 71 K HN 0.598 nan 8.250 nan 0.000 0.454 72 R N 0.391 120.874 120.500 -0.028 0.000 2.115 72 R HA -0.020 4.323 4.340 0.005 0.000 0.226 72 R C 1.343 177.621 176.300 -0.037 0.000 1.100 72 R CA 1.486 57.569 56.100 -0.029 0.000 0.980 72 R CB 0.147 30.427 30.300 -0.032 0.000 0.875 72 R HN 0.267 nan 8.270 nan 0.000 0.445 73 V N -3.199 116.682 119.914 -0.054 0.000 3.160 73 V HA 0.544 4.667 4.120 0.005 0.000 0.310 73 V C -2.898 173.151 176.094 -0.075 0.000 1.181 73 V CA -3.147 59.111 62.300 -0.070 0.000 1.047 73 V CB 2.227 33.980 31.823 -0.116 0.000 1.068 73 V HN -0.194 nan 8.190 nan 0.000 0.441 74 P HA 0.352 nan 4.420 nan 0.000 0.271 74 P C -0.764 176.464 177.300 -0.119 0.000 1.216 74 P CA -0.011 63.049 63.100 -0.067 0.000 0.771 74 P CB 0.887 32.575 31.700 -0.020 0.000 0.864 75 V N 5.465 125.329 119.914 -0.084 0.000 2.347 75 V HA 0.321 4.444 4.120 0.005 0.000 0.280 75 V C 0.351 176.401 176.094 -0.074 0.000 1.021 75 V CA -0.288 61.954 62.300 -0.096 0.000 0.847 75 V CB 0.596 32.373 31.823 -0.076 0.000 0.990 75 V HN 0.389 nan 8.190 nan 0.000 0.444 76 I N 4.466 124.977 120.570 -0.098 0.000 2.355 76 I HA 0.631 4.803 4.170 0.005 0.000 0.288 76 I C 0.509 176.590 176.117 -0.059 0.000 0.999 76 I CA -0.437 60.825 61.300 -0.063 0.000 1.163 76 I CB 1.639 39.595 38.000 -0.073 0.000 1.316 76 I HN 0.629 nan 8.210 nan 0.000 0.454 77 A N 4.904 127.708 122.820 -0.027 0.000 2.289 77 A HA 0.657 4.980 4.320 0.005 0.000 0.298 77 A C 0.501 178.090 177.584 0.007 0.000 1.208 77 A CA -0.455 51.573 52.037 -0.016 0.000 0.845 77 A CB 0.525 19.522 19.000 -0.005 0.000 1.125 77 A HN 0.843 nan 8.150 nan 0.000 0.517 78 G N 1.341 110.148 108.800 0.011 0.000 2.360 78 G HA2 0.414 4.377 3.960 0.005 0.000 0.279 78 G HA3 0.414 4.377 3.960 0.005 0.000 0.279 78 G C 0.699 175.643 174.900 0.073 0.000 1.189 78 G CA 0.516 45.648 45.100 0.053 0.000 0.941 78 G HN 1.123 nan 8.290 nan 0.000 0.445 79 T N -0.392 114.221 114.554 0.098 0.000 2.993 79 T HA 0.276 4.629 4.350 0.005 0.000 0.260 79 T C 1.170 175.941 174.700 0.119 0.000 0.939 79 T CA 0.407 62.560 62.100 0.089 0.000 0.886 79 T CB 0.443 69.348 68.868 0.060 0.000 1.209 79 T HN 0.674 nan 8.240 nan 0.000 0.518 80 G N 2.046 110.948 108.800 0.169 0.000 2.403 80 G HA2 0.489 4.451 3.960 0.005 0.000 0.259 80 G HA3 0.489 4.451 3.960 0.005 0.000 0.259 80 G C 0.102 175.147 174.900 0.241 0.000 1.244 80 G CA 0.312 45.541 45.100 0.214 0.000 0.849 80 G HN 0.601 nan 8.290 nan 0.000 0.532 81 T N -1.193 113.484 114.554 0.204 0.000 2.633 81 T HA 0.350 4.703 4.350 0.005 0.000 0.262 81 T C 0.878 175.555 174.700 -0.039 0.000 0.920 81 T CA -0.332 61.872 62.100 0.172 0.000 1.062 81 T CB 1.373 70.323 68.868 0.138 0.000 1.390 81 T HN 0.407 nan 8.240 nan 0.000 0.549 82 N N -0.042 118.466 118.700 -0.319 0.000 2.268 82 N HA 0.166 4.909 4.740 0.005 0.000 0.204 82 N C -0.702 174.675 175.510 -0.221 0.000 1.124 82 N CA -0.218 52.535 53.050 -0.495 0.000 0.838 82 N CB 0.002 37.943 38.487 -0.910 0.000 0.994 82 N HN 0.636 nan 8.380 nan 0.000 0.489 83 D N -0.163 120.199 120.400 -0.064 0.000 2.505 83 D HA 0.262 4.904 4.640 0.005 0.000 0.250 83 D C 0.373 176.712 176.300 0.064 0.000 1.164 83 D CA -0.338 53.659 54.000 -0.006 0.000 0.870 83 D CB 1.696 42.494 40.800 -0.003 0.000 1.160 83 D HN -0.071 nan 8.370 nan 0.000 0.549 84 T N 2.434 117.043 114.554 0.092 0.000 2.652 84 T HA -0.198 4.155 4.350 0.005 0.000 0.267 84 T C 1.460 176.145 174.700 -0.024 0.000 1.039 84 T CA 1.389 63.509 62.100 0.033 0.000 1.153 84 T CB -0.018 68.876 68.868 0.044 0.000 0.863 84 T HN 0.416 nan 8.240 nan 0.000 0.428 85 E N 1.567 121.763 120.200 -0.007 0.000 2.049 85 E HA -0.146 4.207 4.350 0.005 0.000 0.198 85 E C 2.103 178.701 176.600 -0.003 0.000 1.007 85 E CA 1.604 57.998 56.400 -0.009 0.000 0.809 85 E CB -0.205 29.493 29.700 -0.004 0.000 0.749 85 E HN 0.447 nan 8.360 nan 0.000 0.450 86 K N -0.302 120.103 120.400 0.009 0.000 2.148 86 K HA -0.023 4.299 4.320 0.005 0.000 0.204 86 K C 2.298 178.911 176.600 0.022 0.000 1.050 86 K CA 1.225 57.523 56.287 0.018 0.000 0.942 86 K CB -0.060 32.457 32.500 0.029 0.000 0.724 86 K HN 0.020 nan 8.250 nan 0.000 0.446 87 S N 1.359 117.072 115.700 0.022 0.000 2.383 87 S HA -0.071 4.401 4.470 0.005 0.000 0.227 87 S C 1.959 176.555 174.600 -0.007 0.000 1.026 87 S CA 0.911 59.124 58.200 0.022 0.000 0.981 87 S CB -0.187 63.023 63.200 0.016 0.000 0.818 87 S HN 0.203 nan 8.310 nan 0.000 0.472 88 I N 1.630 122.182 120.570 -0.030 0.000 2.163 88 I HA -0.240 3.933 4.170 0.005 0.000 0.240 88 I C 2.794 178.903 176.117 -0.014 0.000 1.081 88 I CA 1.270 62.550 61.300 -0.032 0.000 1.353 88 I CB -0.451 37.526 38.000 -0.038 0.000 1.054 88 I HN 0.323 nan 8.210 nan 0.000 0.407 89 Q N 0.581 120.377 119.800 -0.006 0.000 2.045 89 Q HA -0.258 4.085 4.340 0.005 0.000 0.206 89 Q C 2.436 178.439 176.000 0.005 0.000 0.991 89 Q CA 2.109 57.912 55.803 0.000 0.000 0.851 89 Q CB -0.352 28.389 28.738 0.005 0.000 0.911 89 Q HN 0.594 nan 8.270 nan 0.000 0.418 90 A N 0.395 123.223 122.820 0.014 0.000 1.933 90 A HA -0.179 4.144 4.320 0.005 0.000 0.218 90 A C 2.264 179.858 177.584 0.016 0.000 1.175 90 A CA 1.758 53.808 52.037 0.021 0.000 0.628 90 A CB -0.465 18.557 19.000 0.036 0.000 0.814 90 A HN 0.289 nan 8.150 nan 0.000 0.444 91 S N -0.042 115.664 115.700 0.011 0.000 2.368 91 S HA -0.092 4.381 4.470 0.005 0.000 0.225 91 S C 1.787 176.382 174.600 -0.008 0.000 1.030 91 S CA 1.396 59.599 58.200 0.004 0.000 0.999 91 S CB -0.475 62.724 63.200 -0.003 0.000 0.844 91 S HN 0.555 nan 8.310 nan 0.000 0.459 92 I N 1.312 121.875 120.570 -0.012 0.000 2.226 92 I HA -0.204 3.969 4.170 0.005 0.000 0.245 92 I C 2.787 178.899 176.117 -0.008 0.000 1.100 92 I CA 1.180 62.471 61.300 -0.015 0.000 1.374 92 I CB -0.332 37.659 38.000 -0.015 0.000 1.057 92 I HN 0.259 nan 8.210 nan 0.000 0.413 93 Q N 1.187 120.986 119.800 -0.002 0.000 2.124 93 Q HA -0.137 4.205 4.340 0.005 0.000 0.202 93 Q C 2.149 178.149 176.000 -0.000 0.000 0.977 93 Q CA 2.119 57.922 55.803 0.001 0.000 0.850 93 Q CB -0.323 28.419 28.738 0.006 0.000 0.901 93 Q HN 0.502 nan 8.270 nan 0.000 0.429 94 A N 0.487 123.307 122.820 0.001 0.000 1.898 94 A HA -0.202 4.121 4.320 0.005 0.000 0.216 94 A C 2.073 179.654 177.584 -0.005 0.000 1.181 94 A CA 1.739 53.776 52.037 -0.001 0.000 0.620 94 A CB -0.607 18.395 19.000 0.004 0.000 0.819 94 A HN 0.398 nan 8.150 nan 0.000 0.442 95 K N -0.263 120.132 120.400 -0.008 0.000 2.032 95 K HA -0.156 4.166 4.320 0.005 0.000 0.209 95 K C 2.150 178.745 176.600 -0.008 0.000 1.048 95 K CA 1.433 57.713 56.287 -0.012 0.000 0.927 95 K CB -0.360 32.126 32.500 -0.023 0.000 0.712 95 K HN 0.364 nan 8.250 nan 0.000 0.441 96 A N 1.133 123.948 122.820 -0.008 0.000 1.933 96 A HA -0.108 4.215 4.320 0.005 0.000 0.218 96 A C 2.066 179.648 177.584 -0.004 0.000 1.175 96 A CA 1.243 53.277 52.037 -0.005 0.000 0.628 96 A CB -0.517 18.481 19.000 -0.004 0.000 0.814 96 A HN 0.350 nan 8.150 nan 0.000 0.444 97 L N -1.729 119.492 121.223 -0.004 0.000 2.376 97 L HA 0.081 4.423 4.340 0.005 0.000 0.219 97 L C 1.698 178.564 176.870 -0.006 0.000 1.133 97 L CA 0.785 55.622 54.840 -0.004 0.000 0.816 97 L CB -0.214 41.842 42.059 -0.004 0.000 0.933 97 L HN 0.625 nan 8.230 nan 0.000 0.449 98 G N -0.819 107.978 108.800 -0.006 0.000 2.151 98 G HA2 -0.121 3.842 3.960 0.005 0.000 0.140 98 G HA3 -0.121 3.842 3.960 0.005 0.000 0.140 98 G C 0.291 175.186 174.900 -0.008 0.000 1.020 98 G CA -0.265 44.832 45.100 -0.006 0.000 0.688 98 G HN 0.417 nan 8.290 nan 0.000 0.500 99 A N 0.146 122.960 122.820 -0.009 0.000 2.466 99 A HA 0.512 4.835 4.320 0.005 0.000 0.238 99 A C 1.150 178.733 177.584 -0.001 0.000 1.074 99 A CA 0.906 52.937 52.037 -0.011 0.000 0.774 99 A CB 0.310 19.305 19.000 -0.010 0.000 1.015 99 A HN 0.227 nan 8.150 nan 0.000 0.498 100 D N 0.177 120.577 120.400 -0.000 0.000 2.346 100 D HA 0.345 4.987 4.640 0.005 0.000 0.206 100 D C 0.584 176.905 176.300 0.035 0.000 1.001 100 D CA 1.533 55.543 54.000 0.017 0.000 0.871 100 D CB 0.356 41.165 40.800 0.015 0.000 0.943 100 D HN 0.729 nan 8.370 nan 0.000 0.518 101 A N 0.524 123.360 122.820 0.026 0.000 2.586 101 A HA 0.610 4.933 4.320 0.005 0.000 0.290 101 A C -1.413 176.187 177.584 0.027 0.000 1.086 101 A CA -0.846 51.216 52.037 0.042 0.000 0.665 101 A CB 0.953 19.992 19.000 0.064 0.000 1.279 101 A HN 0.091 nan 8.150 nan 0.000 0.423 102 I N -1.978 118.615 120.570 0.039 0.000 2.740 102 I HA 0.819 4.992 4.170 0.005 0.000 0.303 102 I C -0.538 175.614 176.117 0.059 0.000 1.044 102 I CA -0.949 60.375 61.300 0.040 0.000 1.064 102 I CB 2.163 40.186 38.000 0.039 0.000 1.249 102 I HN 0.786 nan 8.210 nan 0.000 0.433 103 M N 5.865 125.505 119.600 0.066 0.000 2.294 103 M HA 0.586 5.069 4.480 0.005 0.000 0.335 103 M C -1.972 174.435 176.300 0.178 0.000 1.079 103 M CA -0.641 54.717 55.300 0.096 0.000 0.982 103 M CB 1.613 34.236 32.600 0.038 0.000 1.651 103 M HN 0.641 nan 8.290 nan 0.000 0.437 104 L N 6.662 128.032 121.223 0.245 0.000 2.342 104 L HA 0.525 4.867 4.340 0.005 0.000 0.276 104 L C -0.341 176.836 176.870 0.512 0.000 0.997 104 L CA -0.555 54.511 54.840 0.377 0.000 0.838 104 L CB 1.645 43.973 42.059 0.449 0.000 1.224 104 L HN 0.745 nan 8.230 nan 0.000 0.416 105 I N 2.240 123.100 120.570 0.484 0.000 2.779 105 I HA 0.095 4.268 4.170 0.005 0.000 0.285 105 I C 1.072 177.441 176.117 0.420 0.000 1.134 105 I CA 0.036 61.560 61.300 0.374 0.000 1.398 105 I CB 1.455 39.581 38.000 0.209 0.000 1.404 105 I HN 0.787 nan 8.210 nan 0.000 0.587 106 T N 4.527 119.284 114.554 0.339 0.000 2.855 106 T HA 0.179 4.531 4.350 0.005 0.000 0.322 106 T C -2.334 172.343 174.700 -0.038 0.000 1.088 106 T CA -0.988 61.193 62.100 0.134 0.000 1.104 106 T CB 0.281 69.215 68.868 0.110 0.000 0.996 106 T HN 0.357 nan 8.240 nan 0.000 0.549 107 P HA 0.301 nan 4.420 nan 0.000 0.271 107 P C -1.113 176.075 177.300 -0.187 0.000 1.244 107 P CA -0.094 62.754 63.100 -0.420 0.000 0.793 107 P CB 0.035 31.430 31.700 -0.508 0.000 0.984 108 Y N -2.151 118.110 120.300 -0.065 0.000 2.592 108 Y HA 0.464 5.017 4.550 0.004 0.000 0.334 108 Y C 0.443 176.396 175.900 0.087 0.000 1.136 108 Y CA -1.195 56.902 58.100 -0.004 0.000 1.042 108 Y CB -0.114 38.346 38.460 0.000 0.000 1.325 108 Y HN 0.511 nan 8.280 nan 0.000 0.457 109 Y N 2.103 122.481 120.300 0.129 0.000 2.750 109 Y HA -0.481 4.072 4.550 0.004 0.000 0.477 109 Y C 1.578 177.464 175.900 -0.024 0.000 1.138 109 Y CA 3.145 61.281 58.100 0.060 0.000 2.829 109 Y CB -1.773 36.749 38.460 0.103 0.000 1.073 109 Y HN 0.878 nan 8.280 nan 0.000 0.590 110 N N 2.534 120.995 118.700 -0.399 0.000 2.188 110 N HA -0.036 4.707 4.740 0.005 0.000 0.184 110 N C 0.640 176.005 175.510 -0.242 0.000 1.018 110 N CA 1.734 54.532 53.050 -0.420 0.000 0.858 110 N CB -0.345 37.925 38.487 -0.362 0.000 0.989 110 N HN 0.813 nan 8.380 nan 0.000 0.426 111 K N -2.132 118.153 120.400 -0.191 0.000 1.394 111 K HA -0.218 4.105 4.320 0.005 0.000 0.710 111 K C -0.317 176.174 176.600 -0.182 0.000 1.860 111 K CA 1.376 57.571 56.287 -0.153 0.000 1.178 111 K CB -1.432 31.016 32.500 -0.087 0.000 2.111 111 K HN 0.439 nan 8.250 nan 0.000 0.526 112 T N -0.653 113.811 114.554 -0.150 0.000 2.693 112 T HA 0.385 4.737 4.350 0.005 0.000 0.304 112 T C -1.647 173.001 174.700 -0.086 0.000 1.471 112 T CA -0.282 61.738 62.100 -0.134 0.000 0.993 112 T CB 1.051 69.813 68.868 -0.176 0.000 1.554 112 T HN 0.709 nan 8.240 nan 0.000 0.496 113 N N 1.613 120.274 118.700 -0.064 0.000 2.364 113 N HA 0.261 5.004 4.740 0.005 0.000 0.264 113 N C 0.970 176.467 175.510 -0.021 0.000 1.263 113 N CA -0.310 52.720 53.050 -0.034 0.000 0.959 113 N CB 0.221 38.694 38.487 -0.024 0.000 1.204 113 N HN 0.446 nan 8.380 nan 0.000 0.550 114 Q N -0.436 119.367 119.800 0.005 0.000 2.119 114 Q HA -0.116 4.226 4.340 0.005 0.000 0.201 114 Q C 1.870 177.891 176.000 0.034 0.000 0.972 114 Q CA 1.223 57.045 55.803 0.032 0.000 0.847 114 Q CB -0.398 28.367 28.738 0.044 0.000 0.903 114 Q HN 0.772 nan 8.270 nan 0.000 0.433 115 R N 0.226 120.738 120.500 0.020 0.000 2.092 115 R HA -0.095 4.248 4.340 0.005 0.000 0.231 115 R C 2.166 178.475 176.300 0.014 0.000 1.119 115 R CA 1.485 57.598 56.100 0.022 0.000 0.970 115 R CB -0.453 29.855 30.300 0.014 0.000 0.864 115 R HN 0.272 nan 8.270 nan 0.000 0.440 116 G N 1.298 110.091 108.800 -0.011 0.000 2.408 116 G HA2 -0.240 3.722 3.960 0.005 0.000 0.217 116 G HA3 -0.240 3.722 3.960 0.005 0.000 0.217 116 G C 1.287 176.159 174.900 -0.047 0.000 1.150 116 G CA 0.468 45.549 45.100 -0.033 0.000 0.776 116 G HN 0.267 nan 8.290 nan 0.000 0.542 117 L N 0.808 121.995 121.223 -0.059 0.000 2.012 117 L HA -0.038 4.304 4.340 0.005 0.000 0.210 117 L C 3.016 179.901 176.870 0.024 0.000 1.073 117 L CA 1.334 56.108 54.840 -0.109 0.000 0.748 117 L CB -0.625 41.435 42.059 0.000 0.000 0.891 117 L HN 0.106 nan 8.230 nan 0.000 0.431 118 V N -0.453 119.534 119.914 0.121 0.000 2.295 118 V HA -0.265 3.857 4.120 0.005 0.000 0.246 118 V C 2.670 178.845 176.094 0.136 0.000 1.049 118 V CA 1.564 63.973 62.300 0.183 0.000 1.024 118 V CB -0.695 31.207 31.823 0.132 0.000 0.648 118 V HN 0.379 nan 8.190 nan 0.000 0.447 119 K N -0.241 120.206 120.400 0.078 0.000 2.063 119 K HA -0.224 4.099 4.320 0.005 0.000 0.208 119 K C 2.067 178.700 176.600 0.054 0.000 1.048 119 K CA 2.098 58.420 56.287 0.060 0.000 0.928 119 K CB -0.806 31.716 32.500 0.036 0.000 0.713 119 K HN 0.745 nan 8.250 nan 0.000 0.442 120 H N -0.253 118.759 119.070 -0.096 0.000 2.270 120 H HA -0.080 4.479 4.556 0.005 0.000 0.299 120 H C 1.833 177.099 175.328 -0.103 0.000 1.077 120 H CA 1.937 57.886 56.048 -0.165 0.000 1.294 120 H CB -0.198 29.362 29.762 -0.337 0.000 1.371 120 H HN 0.034 nan 8.280 nan 0.000 0.491 121 F N 1.282 121.274 119.950 0.070 0.000 2.134 121 F HA -0.100 4.429 4.527 0.004 0.000 0.299 121 F C 2.582 178.310 175.800 -0.119 0.000 1.097 121 F CA 1.615 59.597 58.000 -0.029 0.000 1.264 121 F CB -0.593 38.454 39.000 0.078 0.000 1.001 121 F HN 0.350 nan 8.300 nan 0.000 0.479 122 E N -0.133 120.134 120.200 0.111 0.000 2.106 122 E HA -0.158 4.194 4.350 0.005 0.000 0.192 122 E C 2.431 179.022 176.600 -0.014 0.000 0.984 122 E CA 0.898 57.296 56.400 -0.003 0.000 0.806 122 E CB -0.340 29.422 29.700 0.103 0.000 0.750 122 E HN 0.335 nan 8.360 nan 0.000 0.458 123 A N 1.256 124.070 122.820 -0.011 0.000 1.908 123 A HA -0.208 4.115 4.320 0.005 0.000 0.218 123 A C 2.155 179.704 177.584 -0.059 0.000 1.181 123 A CA 1.296 53.317 52.037 -0.028 0.000 0.627 123 A CB -0.615 18.357 19.000 -0.047 0.000 0.818 123 A HN 0.150 nan 8.150 nan 0.000 0.445 124 I N -0.468 120.038 120.570 -0.106 0.000 2.202 124 I HA -0.212 3.961 4.170 0.005 0.000 0.242 124 I C 2.969 179.043 176.117 -0.071 0.000 1.091 124 I CA 0.955 62.197 61.300 -0.097 0.000 1.368 124 I CB -0.411 37.515 38.000 -0.123 0.000 1.058 124 I HN 0.333 nan 8.210 nan 0.000 0.410 125 A N 0.713 123.476 122.820 -0.095 0.000 1.883 125 A HA -0.245 4.078 4.320 0.005 0.000 0.217 125 A C 1.973 179.545 177.584 -0.020 0.000 1.186 125 A CA 2.165 54.129 52.037 -0.122 0.000 0.624 125 A CB -0.639 18.106 19.000 -0.424 0.000 0.822 125 A HN 0.341 nan 8.150 nan 0.000 0.444 126 D N -0.026 120.405 120.400 0.052 0.000 2.117 126 D HA -0.046 4.597 4.640 0.005 0.000 0.197 126 D C 2.216 178.530 176.300 0.025 0.000 0.987 126 D CA 1.550 55.633 54.000 0.139 0.000 0.829 126 D CB -0.419 40.468 40.800 0.145 0.000 0.961 126 D HN 0.431 nan 8.370 nan 0.000 0.460 127 A N 0.348 123.160 122.820 -0.013 0.000 1.898 127 A HA -0.083 4.240 4.320 0.005 0.000 0.216 127 A C 2.357 179.902 177.584 -0.066 0.000 1.181 127 A CA 1.181 53.199 52.037 -0.031 0.000 0.620 127 A CB -0.568 18.414 19.000 -0.030 0.000 0.819 127 A HN 0.196 nan 8.150 nan 0.000 0.442 128 V N -0.866 118.988 119.914 -0.100 0.000 2.599 128 V HA 0.032 4.155 4.120 0.005 0.000 0.245 128 V C 0.451 176.403 176.094 -0.237 0.000 1.046 128 V CA 1.333 63.558 62.300 -0.126 0.000 1.065 128 V CB -0.630 31.137 31.823 -0.094 0.000 0.703 128 V HN 0.649 nan 8.190 nan 0.000 0.464 129 K N 0.042 120.174 120.400 -0.447 0.000 3.393 129 K HA -0.206 4.116 4.320 0.005 0.000 0.272 129 K C -0.806 175.352 176.600 -0.736 0.000 1.004 129 K CA 0.570 56.236 56.287 -1.034 0.000 0.764 129 K CB -1.300 30.867 32.500 -0.555 0.000 1.373 129 K HN 0.342 nan 8.250 nan 0.000 0.458 130 L N -0.625 120.312 121.223 -0.476 0.000 2.466 130 L HA 0.497 4.840 4.340 0.005 0.000 0.258 130 L C -2.600 174.324 176.870 0.090 0.000 0.973 130 L CA -1.990 52.795 54.840 -0.092 0.000 0.826 130 L CB 1.948 43.974 42.059 -0.056 0.000 1.372 130 L HN -0.203 nan 8.230 nan 0.000 0.409 131 P HA 0.089 nan 4.420 nan 0.000 0.260 131 P C -1.231 176.146 177.300 0.127 0.000 1.172 131 P CA 0.219 63.435 63.100 0.194 0.000 0.760 131 P CB 0.383 32.175 31.700 0.152 0.000 0.773 132 V N 5.140 125.132 119.914 0.130 0.000 2.555 132 V HA 0.306 4.429 4.120 0.005 0.000 0.302 132 V C 0.087 176.215 176.094 0.057 0.000 1.038 132 V CA -0.651 61.700 62.300 0.084 0.000 0.887 132 V CB 2.384 34.249 31.823 0.070 0.000 0.991 132 V HN 0.159 nan 8.190 nan 0.000 0.434 133 V N 5.950 125.895 119.914 0.052 0.000 2.334 133 V HA 0.399 4.522 4.120 0.005 0.000 0.281 133 V C 0.139 176.259 176.094 0.043 0.000 1.016 133 V CA -0.477 61.847 62.300 0.041 0.000 0.832 133 V CB 1.349 33.221 31.823 0.083 0.000 0.999 133 V HN 0.630 nan 8.190 nan 0.000 0.439 134 L N 4.522 125.737 121.223 -0.014 0.000 2.467 134 L HA 0.298 4.641 4.340 0.005 0.000 0.270 134 L C -0.583 176.390 176.870 0.172 0.000 1.205 134 L CA -0.073 54.734 54.840 -0.055 0.000 0.828 134 L CB 0.246 42.198 42.059 -0.179 0.000 1.101 134 L HN 0.617 nan 8.230 nan 0.000 0.479 135 Y N 2.826 123.173 120.300 0.079 0.000 2.322 135 Y HA 0.372 4.924 4.550 0.004 0.000 0.324 135 Y C -0.983 175.007 175.900 0.151 0.000 1.027 135 Y CA -1.778 56.393 58.100 0.118 0.000 1.179 135 Y CB 1.253 39.788 38.460 0.125 0.000 1.136 135 Y HN 0.525 nan 8.280 nan 0.000 0.449 136 N N 4.631 123.458 118.700 0.212 0.000 2.479 136 N HA 0.477 5.219 4.740 0.005 0.000 0.261 136 N C -2.008 173.469 175.510 -0.055 0.000 0.979 136 N CA -0.274 52.801 53.050 0.043 0.000 0.930 136 N CB 1.669 40.217 38.487 0.101 0.000 1.172 136 N HN 0.439 nan 8.380 nan 0.000 0.499 137 V N 6.925 126.718 119.914 -0.201 0.000 2.465 137 V HA 0.445 4.568 4.120 0.005 0.000 0.263 137 V C -2.047 173.968 176.094 -0.130 0.000 0.981 137 V CA -1.746 60.455 62.300 -0.166 0.000 0.838 137 V CB 1.627 33.309 31.823 -0.236 0.000 1.068 137 V HN 0.578 nan 8.190 nan 0.000 0.458 138 P HA -0.106 nan 4.420 nan 0.000 0.222 138 P C 1.736 179.001 177.300 -0.059 0.000 1.147 138 P CA 1.784 64.836 63.100 -0.080 0.000 0.790 138 P CB 0.194 31.838 31.700 -0.094 0.000 0.780 139 S N -0.903 114.763 115.700 -0.058 0.000 2.474 139 S HA -0.061 4.412 4.470 0.005 0.000 0.235 139 S C 1.792 176.367 174.600 -0.042 0.000 0.997 139 S CA 0.656 58.832 58.200 -0.040 0.000 0.949 139 S CB -0.634 62.548 63.200 -0.030 0.000 0.766 139 S HN 0.176 nan 8.310 nan 0.000 0.517 140 R N 0.451 120.912 120.500 -0.064 0.000 2.254 140 R HA 0.138 4.481 4.340 0.005 0.000 0.193 140 R C 2.090 178.353 176.300 -0.061 0.000 0.929 140 R CA 1.181 57.232 56.100 -0.081 0.000 1.038 140 R CB -0.073 30.150 30.300 -0.128 0.000 1.009 140 R HN 0.698 nan 8.270 nan 0.000 0.512 141 T N -2.860 111.671 114.554 -0.038 0.000 2.969 141 T HA 0.047 4.399 4.350 0.005 0.000 0.250 141 T C 0.844 175.566 174.700 0.037 0.000 1.021 141 T CA -0.065 62.056 62.100 0.035 0.000 1.003 141 T CB 0.122 69.009 68.868 0.031 0.000 1.040 141 T HN 0.032 nan 8.240 nan 0.000 0.492 142 N N 1.574 120.276 118.700 0.004 0.000 2.693 142 N HA -0.154 4.589 4.740 0.005 0.000 0.249 142 N C -0.082 175.427 175.510 -0.002 0.000 1.119 142 N CA 1.439 54.490 53.050 0.002 0.000 0.717 142 N CB -1.568 36.928 38.487 0.016 0.000 1.071 142 N HN 0.948 nan 8.380 nan 0.000 0.555 143 M N -4.322 115.274 119.600 -0.007 0.000 2.716 143 M HA 0.652 5.135 4.480 0.005 0.000 0.278 143 M C -0.216 176.077 176.300 -0.012 0.000 1.281 143 M CA -0.728 54.567 55.300 -0.008 0.000 0.814 143 M CB 2.278 34.873 32.600 -0.010 0.000 1.719 143 M HN -0.104 nan 8.290 nan 0.000 0.457 144 T N 0.032 114.590 114.554 0.007 0.000 2.865 144 T HA 0.724 5.077 4.350 0.005 0.000 0.294 144 T C -1.612 173.145 174.700 0.095 0.000 1.119 144 T CA -0.801 61.307 62.100 0.013 0.000 1.007 144 T CB 1.532 70.381 68.868 -0.031 0.000 1.225 144 T HN 0.641 nan 8.240 nan 0.000 0.515 145 I N 3.542 124.208 120.570 0.160 0.000 2.307 145 I HA 0.303 4.476 4.170 0.005 0.000 0.287 145 I C 0.535 176.821 176.117 0.281 0.000 1.054 145 I CA -0.810 60.630 61.300 0.234 0.000 1.218 145 I CB 0.924 39.090 38.000 0.275 0.000 1.398 145 I HN 0.495 nan 8.210 nan 0.000 0.475 146 E N 7.036 127.360 120.200 0.206 0.000 2.436 146 E HA -0.015 4.338 4.350 0.005 0.000 0.262 146 E C -1.532 175.153 176.600 0.140 0.000 1.063 146 E CA -1.308 55.214 56.400 0.202 0.000 0.944 146 E CB 0.357 30.126 29.700 0.115 0.000 0.950 146 E HN 0.311 nan 8.360 nan 0.000 0.444 147 P HA -0.185 nan 4.420 nan 0.000 0.216 147 P C 0.929 178.188 177.300 -0.069 0.000 1.154 147 P CA 1.483 64.513 63.100 -0.117 0.000 0.865 147 P CB 0.245 31.845 31.700 -0.168 0.000 0.789 148 E N -1.361 118.824 120.200 -0.025 0.000 2.153 148 E HA -0.116 4.237 4.350 0.005 0.000 0.194 148 E C 1.715 178.310 176.600 -0.008 0.000 0.988 148 E CA 1.335 57.721 56.400 -0.022 0.000 0.811 148 E CB -0.444 29.254 29.700 -0.003 0.000 0.746 148 E HN 0.291 nan 8.360 nan 0.000 0.466 149 T N 0.335 114.904 114.554 0.026 0.000 2.857 149 T HA -0.088 4.264 4.350 0.005 0.000 0.266 149 T C 2.044 176.762 174.700 0.030 0.000 1.048 149 T CA 0.789 62.923 62.100 0.056 0.000 1.139 149 T CB -0.050 68.885 68.868 0.110 0.000 0.874 149 T HN -0.004 nan 8.240 nan 0.000 0.455 150 V N 1.660 121.570 119.914 -0.006 0.000 2.490 150 V HA -0.167 3.956 4.120 0.005 0.000 0.250 150 V C 2.500 178.459 176.094 -0.224 0.000 1.061 150 V CA 1.733 63.978 62.300 -0.092 0.000 1.064 150 V CB -0.599 31.164 31.823 -0.099 0.000 0.670 150 V HN 0.566 nan 8.190 nan 0.000 0.461 151 E N 0.387 120.487 120.200 -0.168 0.000 2.047 151 E HA -0.204 4.149 4.350 0.005 0.000 0.191 151 E C 2.236 178.758 176.600 -0.130 0.000 0.987 151 E CA 1.536 57.827 56.400 -0.182 0.000 0.799 151 E CB -0.172 29.456 29.700 -0.120 0.000 0.752 151 E HN 0.581 nan 8.360 nan 0.000 0.449 152 I N 0.780 121.315 120.570 -0.059 0.000 2.163 152 I HA -0.289 3.884 4.170 0.005 0.000 0.243 152 I C 2.244 178.368 176.117 0.011 0.000 1.085 152 I CA 0.676 61.969 61.300 -0.010 0.000 1.347 152 I CB -0.159 37.858 38.000 0.028 0.000 1.044 152 I HN 0.250 nan 8.210 nan 0.000 0.408 153 L N 0.335 121.560 121.223 0.005 0.000 2.109 153 L HA -0.132 4.210 4.340 0.005 0.000 0.207 153 L C 2.783 179.668 176.870 0.025 0.000 1.086 153 L CA 2.053 56.921 54.840 0.047 0.000 0.760 153 L CB -1.329 40.751 42.059 0.035 0.000 0.910 153 L HN 0.366 nan 8.230 nan 0.000 0.437 154 S N -1.478 114.107 115.700 -0.192 0.000 2.507 154 S HA -0.187 4.285 4.470 0.005 0.000 0.235 154 S C 1.651 176.219 174.600 -0.054 0.000 0.988 154 S CA 0.705 58.712 58.200 -0.322 0.000 0.944 154 S CB -0.318 62.252 63.200 -1.050 0.000 0.762 154 S HN 0.573 nan 8.310 nan 0.000 0.526 155 Q N -0.195 119.589 119.800 -0.026 0.000 2.424 155 Q HA 0.157 4.499 4.340 0.005 0.000 0.204 155 Q C 0.066 176.088 176.000 0.037 0.000 0.933 155 Q CA 0.086 55.889 55.803 -0.001 0.000 0.929 155 Q CB -0.092 28.634 28.738 -0.020 0.000 1.037 155 Q HN 0.762 nan 8.270 nan 0.000 0.511 156 H N 2.188 121.276 119.070 0.030 0.000 3.046 156 H HA -0.022 4.537 4.556 0.004 0.000 0.303 156 H C -1.463 173.884 175.328 0.031 0.000 1.002 156 H CA -1.167 54.915 56.048 0.056 0.000 1.460 156 H CB 0.995 30.823 29.762 0.110 0.000 1.493 156 H HN -0.031 nan 8.280 nan 0.000 0.559 157 P HA -0.229 nan 4.420 nan 0.000 0.217 157 P C 0.341 177.554 177.300 -0.145 0.000 1.148 157 P CA 1.558 64.505 63.100 -0.253 0.000 0.828 157 P CB 0.115 31.502 31.700 -0.522 0.000 0.783 158 Y N -1.319 119.189 120.300 0.347 0.000 2.462 158 Y HA 0.241 4.793 4.550 0.004 0.000 0.261 158 Y C 1.421 177.455 175.900 0.223 0.000 1.146 158 Y CA -0.296 57.978 58.100 0.290 0.000 1.283 158 Y CB -0.299 38.341 38.460 0.300 0.000 1.090 158 Y HN -0.145 nan 8.280 nan 0.000 0.526 159 I N 1.401 122.199 120.570 0.380 0.000 2.291 159 I HA 0.102 4.275 4.170 0.005 0.000 0.290 159 I C 0.822 177.116 176.117 0.296 0.000 1.050 159 I CA -0.329 61.127 61.300 0.260 0.000 1.245 159 I CB 1.053 39.181 38.000 0.214 0.000 1.405 159 I HN -0.076 nan 8.210 nan 0.000 0.478 160 V N 2.868 122.857 119.914 0.126 0.000 3.556 160 V HA 0.701 4.823 4.120 0.005 0.000 0.287 160 V C 0.524 176.286 176.094 -0.553 0.000 1.422 160 V CA 0.317 62.617 62.300 -0.000 0.000 1.038 160 V CB 0.156 32.013 31.823 0.057 0.000 0.850 160 V HN 0.671 nan 8.190 nan 0.000 0.437 161 A N 0.359 122.727 122.820 -0.755 0.000 2.586 161 A HA 0.828 5.150 4.320 0.005 0.000 0.290 161 A C -2.063 175.161 177.584 -0.601 0.000 1.086 161 A CA -0.454 50.965 52.037 -1.029 0.000 0.665 161 A CB 1.865 20.632 19.000 -0.388 0.000 1.279 161 A HN 0.849 nan 8.150 nan 0.000 0.423 162 L N 0.459 121.443 121.223 -0.398 0.000 2.406 162 L HA 0.613 4.955 4.340 0.005 0.000 0.272 162 L C -0.265 176.662 176.870 0.095 0.000 0.980 162 L CA -0.279 54.568 54.840 0.013 0.000 0.831 162 L CB 1.628 43.824 42.059 0.229 0.000 1.253 162 L HN 0.700 nan 8.230 nan 0.000 0.406 163 K N 3.498 124.003 120.400 0.176 0.000 2.273 163 K HA 0.218 4.540 4.320 0.005 0.000 0.287 163 K C -0.917 175.831 176.600 0.246 0.000 1.089 163 K CA -0.294 56.111 56.287 0.195 0.000 0.909 163 K CB 0.444 32.994 32.500 0.083 0.000 1.123 163 K HN 0.676 nan 8.250 nan 0.000 0.473 164 D N 4.194 124.703 120.400 0.182 0.000 2.443 164 D HA 0.211 4.854 4.640 0.005 0.000 0.221 164 D C -0.424 175.938 176.300 0.103 0.000 1.097 164 D CA -0.486 53.635 54.000 0.201 0.000 0.865 164 D CB 1.208 42.205 40.800 0.329 0.000 1.034 164 D HN 0.513 nan 8.370 nan 0.000 0.511 165 A N 3.099 125.980 122.820 0.102 0.000 2.708 165 A HA 0.168 4.490 4.320 0.005 0.000 0.293 165 A C 1.560 179.125 177.584 -0.030 0.000 1.303 165 A CA 0.083 52.153 52.037 0.054 0.000 0.949 165 A CB -0.441 18.644 19.000 0.143 0.000 1.121 165 A HN 0.555 nan 8.150 nan 0.000 0.542 166 T N -2.898 111.598 114.554 -0.096 0.000 3.023 166 T HA -0.073 4.280 4.350 0.005 0.000 0.266 166 T C 0.955 175.562 174.700 -0.156 0.000 1.093 166 T CA 0.811 62.795 62.100 -0.193 0.000 1.129 166 T CB -0.478 68.130 68.868 -0.432 0.000 0.899 166 T HN 0.488 nan 8.240 nan 0.000 0.491 167 N N 1.796 120.402 118.700 -0.155 0.000 2.727 167 N HA -0.161 4.582 4.740 0.005 0.000 0.249 167 N C -1.365 173.963 175.510 -0.303 0.000 1.048 167 N CA 0.996 53.912 53.050 -0.223 0.000 0.714 167 N CB -1.543 36.894 38.487 -0.084 0.000 0.959 167 N HN 0.730 nan 8.380 nan 0.000 0.544 168 D N -0.531 119.650 120.400 -0.365 0.000 2.476 168 D HA 0.232 4.875 4.640 0.005 0.000 0.251 168 D C 0.278 176.460 176.300 -0.197 0.000 1.291 168 D CA -0.526 53.362 54.000 -0.188 0.000 0.939 168 D CB -0.090 40.662 40.800 -0.080 0.000 1.221 168 D HN 0.035 nan 8.370 nan 0.000 0.567 169 F N 1.476 121.482 119.950 0.093 0.000 2.615 169 F HA 0.118 4.647 4.527 0.004 0.000 0.297 169 F C 2.276 178.100 175.800 0.040 0.000 1.124 169 F CA 0.226 58.253 58.000 0.045 0.000 1.451 169 F CB 0.130 39.132 39.000 0.002 0.000 1.103 169 F HN 0.451 nan 8.300 nan 0.000 0.569 170 E N -0.138 120.177 120.200 0.191 0.000 2.028 170 E HA -0.280 4.073 4.350 0.005 0.000 0.191 170 E C 2.167 178.841 176.600 0.124 0.000 0.988 170 E CA 1.345 57.823 56.400 0.130 0.000 0.799 170 E CB -0.388 29.378 29.700 0.111 0.000 0.755 170 E HN 0.486 nan 8.360 nan 0.000 0.447 171 Y N 1.205 121.511 120.300 0.011 0.000 2.097 171 Y HA -0.287 4.265 4.550 0.004 0.000 0.282 171 Y C 2.263 178.166 175.900 0.006 0.000 1.152 171 Y CA 1.810 59.912 58.100 0.003 0.000 1.136 171 Y CB -0.483 37.972 38.460 -0.008 0.000 0.975 171 Y HN 0.166 nan 8.280 nan 0.000 0.498 172 L N 0.940 122.231 121.223 0.113 0.000 2.021 172 L HA -0.261 4.082 4.340 0.005 0.000 0.215 172 L C 2.101 178.932 176.870 -0.065 0.000 1.074 172 L CA 2.214 57.052 54.840 -0.002 0.000 0.760 172 L CB -0.837 41.225 42.059 0.005 0.000 0.889 172 L HN 0.300 nan 8.230 nan 0.000 0.433 173 E N -0.495 119.696 120.200 -0.016 0.000 2.208 173 E HA -0.143 4.210 4.350 0.005 0.000 0.193 173 E C 2.061 178.619 176.600 -0.070 0.000 0.988 173 E CA 0.789 57.169 56.400 -0.032 0.000 0.828 173 E CB -0.142 29.559 29.700 0.002 0.000 0.763 173 E HN 0.620 nan 8.360 nan 0.000 0.478 174 E N 0.587 120.724 120.200 -0.104 0.000 2.107 174 E HA -0.069 4.283 4.350 0.005 0.000 0.191 174 E C 2.339 178.829 176.600 -0.183 0.000 0.982 174 E CA 0.421 56.744 56.400 -0.128 0.000 0.809 174 E CB -0.164 29.463 29.700 -0.121 0.000 0.756 174 E HN 0.086 nan 8.360 nan 0.000 0.459 175 V N 1.730 121.474 119.914 -0.283 0.000 2.358 175 V HA -0.230 3.893 4.120 0.005 0.000 0.246 175 V C 2.275 178.284 176.094 -0.142 0.000 1.047 175 V CA 1.622 63.765 62.300 -0.261 0.000 1.035 175 V CB -0.376 31.247 31.823 -0.333 0.000 0.658 175 V HN 0.198 nan 8.190 nan 0.000 0.452 176 K N 0.798 121.136 120.400 -0.104 0.000 2.103 176 K HA -0.209 4.114 4.320 0.005 0.000 0.207 176 K C 1.888 178.454 176.600 -0.057 0.000 1.048 176 K CA 1.748 58.000 56.287 -0.059 0.000 0.930 176 K CB -0.199 32.272 32.500 -0.050 0.000 0.716 176 K HN 0.610 nan 8.250 nan 0.000 0.444 177 K N 0.194 120.554 120.400 -0.067 0.000 2.458 177 K HA 0.040 4.363 4.320 0.005 0.000 0.194 177 K C 1.171 177.731 176.600 -0.066 0.000 1.024 177 K CA 0.471 56.724 56.287 -0.056 0.000 1.108 177 K CB 0.396 32.867 32.500 -0.047 0.000 0.846 177 K HN -0.013 nan 8.250 nan 0.000 0.518 178 R N 0.728 121.175 120.500 -0.089 0.000 2.509 178 R HA 0.251 4.594 4.340 0.005 0.000 0.297 178 R C 0.015 176.238 176.300 -0.129 0.000 0.951 178 R CA -0.216 55.822 56.100 -0.102 0.000 1.103 178 R CB 0.375 30.602 30.300 -0.121 0.000 1.283 178 R HN 0.258 nan 8.270 nan 0.000 0.534 179 I N -3.233 117.265 120.570 -0.120 0.000 2.957 179 I HA 0.450 4.623 4.170 0.005 0.000 0.310 179 I C -0.877 175.217 176.117 -0.038 0.000 1.063 179 I CA -1.165 60.056 61.300 -0.133 0.000 1.033 179 I CB 1.564 39.440 38.000 -0.207 0.000 1.230 179 I HN -0.296 nan 8.210 nan 0.000 0.447 180 D N 2.182 122.583 120.400 0.001 0.000 2.373 180 D HA 0.219 4.861 4.640 0.005 0.000 0.227 180 D C 0.863 177.228 176.300 0.110 0.000 1.091 180 D CA -0.307 53.717 54.000 0.039 0.000 0.840 180 D CB 1.413 42.229 40.800 0.026 0.000 1.060 180 D HN 0.773 nan 8.370 nan 0.000 0.502 181 T N 1.141 115.757 114.554 0.104 0.000 3.163 181 T HA -0.054 4.299 4.350 0.005 0.000 0.260 181 T C 1.188 176.023 174.700 0.224 0.000 1.156 181 T CA 0.105 62.300 62.100 0.158 0.000 1.072 181 T CB -0.075 68.846 68.868 0.087 0.000 0.937 181 T HN 0.193 nan 8.240 nan 0.000 0.528 182 N N 2.136 120.905 118.700 0.115 0.000 2.216 182 N HA -0.037 4.706 4.740 0.005 0.000 0.183 182 N C 1.990 177.465 175.510 -0.058 0.000 1.017 182 N CA 1.588 54.648 53.050 0.016 0.000 0.861 182 N CB -0.138 38.342 38.487 -0.011 0.000 0.986 182 N HN 0.719 nan 8.380 nan 0.000 0.428 183 S N -1.875 113.872 115.700 0.078 0.000 2.520 183 S HA 0.227 4.700 4.470 0.005 0.000 0.219 183 S C 0.154 174.904 174.600 0.249 0.000 1.028 183 S CA -0.535 57.715 58.200 0.083 0.000 0.921 183 S CB 0.190 63.430 63.200 0.067 0.000 0.844 183 S HN 0.141 nan 8.310 nan 0.000 0.495 184 F N 2.637 122.676 119.950 0.147 0.000 2.496 184 F HA 0.729 5.259 4.527 0.004 0.000 0.341 184 F C -0.259 175.498 175.800 -0.071 0.000 1.134 184 F CA -1.137 56.898 58.000 0.058 0.000 0.968 184 F CB 1.256 40.258 39.000 0.004 0.000 1.205 184 F HN 0.210 nan 8.300 nan 0.000 0.436 185 A N 6.997 129.424 122.820 -0.656 0.000 2.301 185 A HA 0.661 4.984 4.320 0.005 0.000 0.298 185 A C -1.058 175.957 177.584 -0.948 0.000 1.185 185 A CA -0.551 50.863 52.037 -1.038 0.000 0.830 185 A CB 0.394 18.505 19.000 -1.482 0.000 1.112 185 A HN 0.798 nan 8.150 nan 0.000 0.508 186 L N 3.163 124.007 121.223 -0.631 0.000 2.265 186 L HA 0.377 4.719 4.340 0.005 0.000 0.289 186 L C -1.286 175.394 176.870 -0.318 0.000 1.033 186 L CA -0.415 54.244 54.840 -0.301 0.000 0.814 186 L CB 0.386 42.491 42.059 0.076 0.000 1.203 186 L HN 0.642 nan 8.230 nan 0.000 0.423 187 Y N 1.252 121.523 120.300 -0.049 0.000 2.331 187 Y HA 0.288 4.840 4.550 0.004 0.000 0.338 187 Y C 0.744 176.470 175.900 -0.290 0.000 0.992 187 Y CA -0.673 57.347 58.100 -0.132 0.000 1.121 187 Y CB 1.910 40.296 38.460 -0.123 0.000 1.184 187 Y HN 0.509 nan 8.280 nan 0.000 0.469 188 S N 1.445 116.845 115.700 -0.501 0.000 2.560 188 S HA 0.311 4.784 4.470 0.005 0.000 0.284 188 S C 1.027 175.506 174.600 -0.202 0.000 1.327 188 S CA 0.148 57.892 58.200 -0.759 0.000 1.055 188 S CB 0.203 62.918 63.200 -0.808 0.000 0.868 188 S HN 0.995 nan 8.310 nan 0.000 0.506 189 G N 3.103 111.838 108.800 -0.108 0.000 3.690 189 G HA2 0.176 4.139 3.960 0.005 0.000 0.283 189 G HA3 0.176 4.139 3.960 0.005 0.000 0.283 189 G C -0.077 174.835 174.900 0.019 0.000 1.057 189 G CA -0.366 44.735 45.100 0.003 0.000 0.821 189 G HN 0.644 nan 8.290 nan 0.000 0.526 190 N N 0.694 119.388 118.700 -0.010 0.000 2.549 190 N HA 0.144 4.887 4.740 0.005 0.000 0.281 190 N C 0.083 175.641 175.510 0.079 0.000 1.084 190 N CA -0.514 52.555 53.050 0.033 0.000 0.862 190 N CB 1.669 40.170 38.487 0.025 0.000 1.333 190 N HN -0.163 nan 8.380 nan 0.000 0.523 191 D N 1.300 121.773 120.400 0.121 0.000 2.203 191 D HA -0.208 4.435 4.640 0.005 0.000 0.199 191 D C 0.436 176.924 176.300 0.313 0.000 0.997 191 D CA 1.579 55.731 54.000 0.253 0.000 0.863 191 D CB 0.216 41.059 40.800 0.072 0.000 0.928 191 D HN 0.747 nan 8.370 nan 0.000 0.458 192 D N -0.519 120.011 120.400 0.216 0.000 2.339 192 D HA -0.077 4.565 4.640 0.005 0.000 0.217 192 D C 0.974 177.320 176.300 0.076 0.000 1.050 192 D CA 0.014 54.175 54.000 0.269 0.000 0.856 192 D CB -0.520 40.458 40.800 0.297 0.000 0.922 192 D HN 0.151 nan 8.370 nan 0.000 0.518 193 N N 0.622 119.365 118.700 0.072 0.000 2.230 193 N HA -0.089 4.653 4.740 0.005 0.000 0.202 193 N C 1.537 177.046 175.510 -0.001 0.000 1.119 193 N CA 0.458 53.583 53.050 0.125 0.000 0.851 193 N CB -0.158 38.531 38.487 0.337 0.000 0.990 193 N HN 0.238 nan 8.380 nan 0.000 0.497 194 V N -2.205 117.565 119.914 -0.239 0.000 2.490 194 V HA -0.137 3.985 4.120 0.005 0.000 0.250 194 V C 1.910 177.550 176.094 -0.756 0.000 1.061 194 V CA 1.160 63.092 62.300 -0.613 0.000 1.064 194 V CB -0.958 30.421 31.823 -0.740 0.000 0.670 194 V HN 0.088 nan 8.190 nan 0.000 0.461 195 V N 0.915 120.481 119.914 -0.580 0.000 2.255 195 V HA -0.300 3.822 4.120 0.005 0.000 0.247 195 V C 2.755 178.708 176.094 -0.236 0.000 1.051 195 V CA 2.765 64.842 62.300 -0.372 0.000 1.018 195 V CB -0.737 30.862 31.823 -0.373 0.000 0.641 195 V HN 0.749 nan 8.190 nan 0.000 0.445 196 E N -1.299 118.748 120.200 -0.255 0.000 2.107 196 E HA -0.219 4.133 4.350 0.005 0.000 0.191 196 E C 2.164 178.644 176.600 -0.201 0.000 0.982 196 E CA 0.931 57.132 56.400 -0.331 0.000 0.809 196 E CB -0.223 29.076 29.700 -0.668 0.000 0.756 196 E HN 0.672 nan 8.360 nan 0.000 0.459 197 Y N -0.202 120.061 120.300 -0.062 0.000 2.165 197 Y HA -0.315 4.238 4.550 0.004 0.000 0.286 197 Y C 1.778 177.772 175.900 0.156 0.000 1.155 197 Y CA 1.975 60.167 58.100 0.153 0.000 1.164 197 Y CB -0.086 38.442 38.460 0.112 0.000 0.978 197 Y HN 0.196 nan 8.280 nan 0.000 0.513 198 Y N -0.102 120.323 120.300 0.207 0.000 2.200 198 Y HA -0.244 4.309 4.550 0.005 0.000 0.290 198 Y C 2.474 178.377 175.900 0.004 0.000 1.137 198 Y CA 1.134 59.305 58.100 0.118 0.000 1.163 198 Y CB -1.301 37.200 38.460 0.068 0.000 0.988 198 Y HN 0.233 nan 8.280 nan 0.000 0.518 199 Q N 0.005 119.865 119.800 0.099 0.000 2.152 199 Q HA -0.193 4.150 4.340 0.005 0.000 0.206 199 Q C 1.692 177.674 176.000 -0.029 0.000 0.985 199 Q CA 1.509 57.310 55.803 -0.002 0.000 0.863 199 Q CB -0.222 28.472 28.738 -0.074 0.000 0.904 199 Q HN 0.434 nan 8.270 nan 0.000 0.422 200 R N -0.876 119.591 120.500 -0.055 0.000 2.356 200 R HA 0.121 4.464 4.340 0.005 0.000 0.234 200 R C 0.476 176.744 176.300 -0.053 0.000 0.929 200 R CA 0.464 56.514 56.100 -0.082 0.000 1.084 200 R CB 0.654 30.873 30.300 -0.135 0.000 1.105 200 R HN 0.317 nan 8.270 nan 0.000 0.515 201 G N 0.434 109.240 108.800 0.009 0.000 2.140 201 G HA2 -0.210 3.752 3.960 0.005 0.000 0.211 201 G HA3 -0.210 3.752 3.960 0.005 0.000 0.211 201 G C 0.332 175.275 174.900 0.072 0.000 1.013 201 G CA -0.338 44.782 45.100 0.033 0.000 0.705 201 G HN 0.495 nan 8.290 nan 0.000 0.508 202 G N -1.274 107.635 108.800 0.182 0.000 2.606 202 G HA2 0.459 4.422 3.960 0.005 0.000 0.252 202 G HA3 0.459 4.422 3.960 0.005 0.000 0.252 202 G C 0.604 175.662 174.900 0.263 0.000 1.206 202 G CA 0.053 45.362 45.100 0.349 0.000 0.861 202 G HN 0.293 nan 8.290 nan 0.000 0.561 203 Q N -0.566 119.282 119.800 0.080 0.000 2.319 203 Q HA 0.387 4.729 4.340 0.005 0.000 0.202 203 Q C 1.107 177.122 176.000 0.024 0.000 0.896 203 Q CA 0.927 56.692 55.803 -0.064 0.000 0.942 203 Q CB 0.924 29.347 28.738 -0.526 0.000 1.083 203 Q HN 0.987 nan 8.270 nan 0.000 0.510 204 G N -1.471 107.461 108.800 0.219 0.000 2.347 204 G HA2 0.230 4.193 3.960 0.005 0.000 0.224 204 G HA3 0.230 4.193 3.960 0.005 0.000 0.224 204 G C -1.948 173.177 174.900 0.374 0.000 1.318 204 G CA -0.207 44.973 45.100 0.134 0.000 1.016 204 G HN 0.173 nan 8.290 nan 0.000 0.469 205 V N -0.169 119.899 119.914 0.257 0.000 3.048 205 V HA 0.728 4.851 4.120 0.005 0.000 0.303 205 V C -1.292 174.883 176.094 0.135 0.000 1.214 205 V CA -0.876 61.540 62.300 0.194 0.000 0.984 205 V CB 1.900 33.869 31.823 0.243 0.000 1.054 205 V HN 0.858 nan 8.190 nan 0.000 0.430 206 I N 4.656 125.264 120.570 0.062 0.000 2.328 206 I HA 0.472 4.644 4.170 0.005 0.000 0.287 206 I C 0.058 176.174 176.117 -0.002 0.000 1.012 206 I CA -0.028 61.257 61.300 -0.025 0.000 1.195 206 I CB 1.649 39.588 38.000 -0.102 0.000 1.350 206 I HN 0.599 nan 8.210 nan 0.000 0.464 207 S N 4.332 120.042 115.700 0.018 0.000 2.475 207 S HA 0.438 4.910 4.470 0.005 0.000 0.298 207 S C 0.774 175.350 174.600 -0.039 0.000 1.119 207 S CA -0.635 57.596 58.200 0.051 0.000 1.085 207 S CB 1.799 65.111 63.200 0.187 0.000 1.028 207 S HN 0.374 nan 8.310 nan 0.000 0.489 208 V N 5.181 125.057 119.914 -0.063 0.000 2.331 208 V HA 0.009 4.131 4.120 0.005 0.000 0.242 208 V C 2.132 178.163 176.094 -0.105 0.000 1.034 208 V CA 1.047 63.306 62.300 -0.069 0.000 1.027 208 V CB -0.524 31.268 31.823 -0.051 0.000 0.667 208 V HN 0.877 nan 8.190 nan 0.000 0.457 209 I N 1.160 121.600 120.570 -0.216 0.000 2.454 209 I HA -0.114 4.058 4.170 0.005 0.000 0.254 209 I C 2.282 178.280 176.117 -0.197 0.000 1.156 209 I CA 1.379 62.520 61.300 -0.265 0.000 1.433 209 I CB -0.576 37.154 38.000 -0.451 0.000 1.082 209 I HN 0.196 nan 8.210 nan 0.000 0.432 210 A N -0.002 122.702 122.820 -0.194 0.000 2.178 210 A HA -0.176 4.147 4.320 0.005 0.000 0.218 210 A C 2.020 179.657 177.584 0.087 0.000 1.157 210 A CA 1.263 53.300 52.037 -0.001 0.000 0.689 210 A CB -0.937 18.116 19.000 0.088 0.000 0.787 210 A HN 0.539 nan 8.150 nan 0.000 0.465 211 N N -0.013 118.738 118.700 0.084 0.000 2.192 211 N HA -0.170 4.573 4.740 0.005 0.000 0.188 211 N C 1.584 177.363 175.510 0.448 0.000 1.013 211 N CA 2.212 55.411 53.050 0.247 0.000 0.863 211 N CB -0.012 38.599 38.487 0.207 0.000 0.990 211 N HN 0.638 nan 8.380 nan 0.000 0.430 212 V N -1.799 118.297 119.914 0.303 0.000 3.473 212 V HA 0.267 4.390 4.120 0.005 0.000 0.253 212 V C 0.959 177.342 176.094 0.482 0.000 1.340 212 V CA 0.007 62.528 62.300 0.368 0.000 1.103 212 V CB -0.049 31.830 31.823 0.094 0.000 0.881 212 V HN 0.156 nan 8.190 nan 0.000 0.451 213 I N -1.825 118.929 120.570 0.308 0.000 2.976 213 I HA 0.540 4.713 4.170 0.005 0.000 0.328 213 I C -1.529 174.725 176.117 0.228 0.000 1.396 213 I CA -1.896 59.587 61.300 0.306 0.000 0.869 213 I CB 1.219 39.357 38.000 0.230 0.000 2.156 213 I HN -0.070 nan 8.210 nan 0.000 0.595 214 P HA -0.206 nan 4.420 nan 0.000 0.217 214 P C 1.495 178.864 177.300 0.114 0.000 1.150 214 P CA 1.450 64.606 63.100 0.093 0.000 0.832 214 P CB 0.337 31.987 31.700 -0.083 0.000 0.787 215 K N 0.406 120.853 120.400 0.079 0.000 2.001 215 K HA -0.169 4.154 4.320 0.005 0.000 0.208 215 K C 2.068 178.767 176.600 0.165 0.000 1.048 215 K CA 1.575 57.913 56.287 0.085 0.000 0.932 215 K CB -0.205 32.330 32.500 0.059 0.000 0.715 215 K HN -0.092 nan 8.250 nan 0.000 0.437 216 E N -0.119 120.227 120.200 0.242 0.000 2.072 216 E HA -0.149 4.203 4.350 0.005 0.000 0.191 216 E C 1.686 178.495 176.600 0.349 0.000 0.985 216 E CA 1.184 57.766 56.400 0.304 0.000 0.801 216 E CB -0.209 29.760 29.700 0.448 0.000 0.750 216 E HN 0.246 nan 8.360 nan 0.000 0.452 217 F N 1.156 121.209 119.950 0.172 0.000 2.163 217 F HA -0.133 4.397 4.527 0.004 0.000 0.297 217 F C 2.401 178.328 175.800 0.211 0.000 1.094 217 F CA 1.333 59.446 58.000 0.189 0.000 1.290 217 F CB -0.248 38.840 39.000 0.146 0.000 1.017 217 F HN -0.035 nan 8.300 nan 0.000 0.483 218 Q N 0.669 120.596 119.800 0.212 0.000 2.084 218 Q HA -0.113 4.229 4.340 0.005 0.000 0.202 218 Q C 2.166 178.250 176.000 0.140 0.000 0.978 218 Q CA 2.040 57.921 55.803 0.130 0.000 0.844 218 Q CB -0.734 28.061 28.738 0.094 0.000 0.898 218 Q HN 0.352 nan 8.270 nan 0.000 0.426 219 A N 0.046 122.947 122.820 0.136 0.000 1.978 219 A HA -0.155 4.167 4.320 0.005 0.000 0.220 219 A C 2.032 179.680 177.584 0.106 0.000 1.170 219 A CA 1.487 53.592 52.037 0.112 0.000 0.636 219 A CB -0.792 18.275 19.000 0.112 0.000 0.810 219 A HN 0.466 nan 8.150 nan 0.000 0.448 220 L N -1.821 119.482 121.223 0.133 0.000 2.027 220 L HA -0.125 4.218 4.340 0.005 0.000 0.206 220 L C 2.322 179.251 176.870 0.098 0.000 1.074 220 L CA 2.288 57.210 54.840 0.136 0.000 0.745 220 L CB -0.827 41.337 42.059 0.175 0.000 0.898 220 L HN 0.542 nan 8.230 nan 0.000 0.433 221 Y N 0.477 120.743 120.300 -0.056 0.000 2.081 221 Y HA -0.345 4.208 4.550 0.004 0.000 0.280 221 Y C 2.300 178.091 175.900 -0.182 0.000 1.163 221 Y CA 2.297 60.231 58.100 -0.275 0.000 1.135 221 Y CB -0.390 37.846 38.460 -0.373 0.000 0.970 221 Y HN 0.320 nan 8.280 nan 0.000 0.498 222 D N 0.013 120.386 120.400 -0.046 0.000 2.144 222 D HA -0.183 4.460 4.640 0.005 0.000 0.199 222 D C 2.288 178.504 176.300 -0.138 0.000 0.984 222 D CA 1.421 55.369 54.000 -0.087 0.000 0.834 222 D CB -0.608 40.215 40.800 0.039 0.000 0.955 222 D HN 0.513 nan 8.370 nan 0.000 0.465 223 A N 0.933 123.707 122.820 -0.076 0.000 1.858 223 A HA -0.270 4.053 4.320 0.005 0.000 0.216 223 A C 2.190 179.714 177.584 -0.100 0.000 1.190 223 A CA 2.253 54.258 52.037 -0.053 0.000 0.617 223 A CB -0.874 18.129 19.000 0.005 0.000 0.827 223 A HN 0.238 nan 8.150 nan 0.000 0.443 224 Q N -0.667 119.051 119.800 -0.137 0.000 2.077 224 Q HA -0.301 4.041 4.340 0.005 0.000 0.206 224 Q C 2.095 177.956 176.000 -0.231 0.000 0.989 224 Q CA 2.597 58.307 55.803 -0.155 0.000 0.853 224 Q CB -0.379 28.262 28.738 -0.160 0.000 0.907 224 Q HN 0.623 nan 8.270 nan 0.000 0.418 225 Q N -0.675 118.893 119.800 -0.387 0.000 2.230 225 Q HA 0.071 4.414 4.340 0.005 0.000 0.202 225 Q C 1.585 177.473 176.000 -0.186 0.000 0.963 225 Q CA 1.572 57.154 55.803 -0.368 0.000 0.866 225 Q CB -0.191 28.220 28.738 -0.545 0.000 0.931 225 Q HN 0.392 nan 8.270 nan 0.000 0.452 226 S N -1.452 114.161 115.700 -0.144 0.000 2.558 226 S HA 0.271 4.744 4.470 0.005 0.000 0.217 226 S C 0.866 175.429 174.600 -0.061 0.000 0.975 226 S CA 0.590 58.741 58.200 -0.081 0.000 0.912 226 S CB 0.366 63.531 63.200 -0.059 0.000 0.776 226 S HN 0.642 nan 8.310 nan 0.000 0.526 227 G N 0.919 109.678 108.800 -0.070 0.000 2.143 227 G HA2 -0.155 3.808 3.960 0.005 0.000 0.175 227 G HA3 -0.155 3.808 3.960 0.005 0.000 0.175 227 G C -0.176 174.703 174.900 -0.034 0.000 1.004 227 G CA -0.501 44.570 45.100 -0.048 0.000 0.671 227 G HN 0.384 nan 8.290 nan 0.000 0.512 228 L N 0.598 121.801 121.223 -0.035 0.000 2.344 228 L HA 0.550 4.893 4.340 0.005 0.000 0.272 228 L C 0.039 176.905 176.870 -0.006 0.000 1.035 228 L CA -1.058 53.773 54.840 -0.015 0.000 0.807 228 L CB 1.241 43.295 42.059 -0.008 0.000 1.237 228 L HN 0.067 nan 8.230 nan 0.000 0.442 229 D N 1.999 122.403 120.400 0.007 0.000 2.348 229 D HA 0.180 4.823 4.640 0.005 0.000 0.253 229 D C 0.552 176.876 176.300 0.041 0.000 1.161 229 D CA -0.063 53.947 54.000 0.017 0.000 0.876 229 D CB 1.135 41.945 40.800 0.017 0.000 1.160 229 D HN 0.466 nan 8.370 nan 0.000 0.459 230 I N 0.933 121.536 120.570 0.055 0.000 4.018 230 I HA 0.167 4.340 4.170 0.005 0.000 0.337 230 I C 1.700 177.894 176.117 0.129 0.000 1.327 230 I CA -0.419 60.941 61.300 0.101 0.000 1.100 230 I CB 0.198 38.274 38.000 0.127 0.000 1.025 230 I HN 0.275 nan 8.210 nan 0.000 0.396 231 Q N 2.235 122.085 119.800 0.082 0.000 2.045 231 Q HA -0.253 4.090 4.340 0.005 0.000 0.206 231 Q C 1.509 177.602 176.000 0.155 0.000 0.991 231 Q CA 2.825 58.681 55.803 0.088 0.000 0.851 231 Q CB 0.021 28.784 28.738 0.043 0.000 0.911 231 Q HN 0.574 nan 8.270 nan 0.000 0.418 232 D N -0.619 119.854 120.400 0.121 0.000 2.162 232 D HA -0.134 4.509 4.640 0.005 0.000 0.203 232 D C 1.741 178.128 176.300 0.144 0.000 0.967 232 D CA 0.830 54.903 54.000 0.122 0.000 0.840 232 D CB -0.215 40.632 40.800 0.079 0.000 0.972 232 D HN 0.431 nan 8.370 nan 0.000 0.482 233 Q N -0.199 119.689 119.800 0.147 0.000 2.234 233 Q HA -0.185 4.158 4.340 0.005 0.000 0.206 233 Q C 1.930 178.058 176.000 0.213 0.000 0.980 233 Q CA 0.865 56.760 55.803 0.154 0.000 0.869 233 Q CB -0.189 28.634 28.738 0.141 0.000 0.912 233 Q HN 0.218 nan 8.270 nan 0.000 0.436 234 F N 1.051 121.066 119.950 0.108 0.000 2.293 234 F HA -0.112 4.418 4.527 0.004 0.000 0.300 234 F C 1.606 177.485 175.800 0.133 0.000 1.086 234 F CA 1.252 59.330 58.000 0.131 0.000 1.375 234 F CB 0.085 39.148 39.000 0.105 0.000 1.045 234 F HN -0.051 nan 8.300 nan 0.000 0.516 235 K N 0.226 120.647 120.400 0.035 0.000 2.074 235 K HA -0.164 4.159 4.320 0.005 0.000 0.209 235 K C -0.534 175.986 176.600 -0.134 0.000 1.048 235 K CA 1.910 58.166 56.287 -0.053 0.000 0.926 235 K CB -1.575 30.961 32.500 0.061 0.000 0.713 235 K HN 0.300 nan 8.250 nan 0.000 0.444 236 P HA -0.094 nan 4.420 nan 0.000 0.221 236 P C 1.108 178.406 177.300 -0.002 0.000 1.150 236 P CA 1.055 64.200 63.100 0.075 0.000 0.800 236 P CB 0.076 31.895 31.700 0.198 0.000 0.787 237 I N -1.009 119.427 120.570 -0.224 0.000 2.333 237 I HA -0.085 4.087 4.170 0.005 0.000 0.246 237 I C 2.506 178.278 176.117 -0.575 0.000 1.106 237 I CA 1.485 62.499 61.300 -0.477 0.000 1.411 237 I CB -1.158 36.632 38.000 -0.350 0.000 1.082 237 I HN -0.031 nan 8.210 nan 0.000 0.420 238 G N 0.259 108.519 108.800 -0.899 0.000 2.442 238 G HA2 -0.237 3.725 3.960 0.005 0.000 0.219 238 G HA3 -0.237 3.725 3.960 0.005 0.000 0.219 238 G C 1.654 176.444 174.900 -0.183 0.000 1.141 238 G CA 1.482 46.278 45.100 -0.506 0.000 0.763 238 G HN 0.275 nan 8.290 nan 0.000 0.554 239 T N 0.940 115.401 114.554 -0.155 0.000 2.720 239 T HA -0.151 4.202 4.350 0.005 0.000 0.268 239 T C 2.214 176.871 174.700 -0.071 0.000 1.037 239 T CA 1.305 63.367 62.100 -0.064 0.000 1.144 239 T CB -0.212 68.644 68.868 -0.020 0.000 0.864 239 T HN 0.161 nan 8.240 nan 0.000 0.444 240 L N 0.845 121.990 121.223 -0.130 0.000 2.056 240 L HA 0.138 4.481 4.340 0.005 0.000 0.207 240 L C 2.116 178.915 176.870 -0.119 0.000 1.078 240 L CA 1.439 56.200 54.840 -0.132 0.000 0.749 240 L CB -0.717 41.182 42.059 -0.267 0.000 0.901 240 L HN 0.242 nan 8.230 nan 0.000 0.433 241 L N -1.137 120.001 121.223 -0.141 0.000 2.079 241 L HA -0.218 4.124 4.340 0.005 0.000 0.210 241 L C 2.483 179.339 176.870 -0.024 0.000 1.081 241 L CA 1.326 56.121 54.840 -0.074 0.000 0.752 241 L CB -0.711 41.337 42.059 -0.018 0.000 0.896 241 L HN 0.250 nan 8.230 nan 0.000 0.433 242 S N -0.253 115.437 115.700 -0.017 0.000 2.368 242 S HA -0.127 4.346 4.470 0.005 0.000 0.224 242 S C 2.167 176.765 174.600 -0.004 0.000 1.029 242 S CA 1.166 59.368 58.200 0.004 0.000 0.988 242 S CB -0.181 63.024 63.200 0.009 0.000 0.838 242 S HN 0.507 nan 8.310 nan 0.000 0.462 243 A N 0.781 123.592 122.820 -0.015 0.000 2.015 243 A HA 0.029 4.352 4.320 0.005 0.000 0.219 243 A C 1.982 179.554 177.584 -0.020 0.000 1.163 243 A CA 0.962 52.990 52.037 -0.015 0.000 0.646 243 A CB -0.489 18.501 19.000 -0.016 0.000 0.806 243 A HN 0.423 nan 8.150 nan 0.000 0.448 244 L N 0.586 121.793 121.223 -0.028 0.000 2.376 244 L HA -0.038 4.305 4.340 0.005 0.000 0.219 244 L C 2.334 179.197 176.870 -0.012 0.000 1.133 244 L CA 1.856 56.678 54.840 -0.030 0.000 0.816 244 L CB -0.204 41.827 42.059 -0.046 0.000 0.933 244 L HN 0.462 nan 8.230 nan 0.000 0.449 245 S N -2.783 112.915 115.700 -0.003 0.000 2.593 245 S HA -0.025 4.447 4.470 0.005 0.000 0.217 245 S C 1.825 176.429 174.600 0.008 0.000 0.966 245 S CA 0.508 58.712 58.200 0.007 0.000 0.914 245 S CB -0.456 62.753 63.200 0.016 0.000 0.776 245 S HN 0.192 nan 8.310 nan 0.000 0.523 246 V N 0.978 120.895 119.914 0.005 0.000 2.688 246 V HA -0.019 4.104 4.120 0.005 0.000 0.256 246 V C 0.374 176.474 176.094 0.011 0.000 1.084 246 V CA 2.162 64.466 62.300 0.007 0.000 1.103 246 V CB -0.351 31.475 31.823 0.004 0.000 0.688 246 V HN 0.661 nan 8.190 nan 0.000 0.480 247 D N -2.495 117.913 120.400 0.014 0.000 2.692 247 D HA 0.320 4.963 4.640 0.005 0.000 0.303 247 D C -0.749 175.560 176.300 0.015 0.000 1.278 247 D CA -0.597 53.413 54.000 0.016 0.000 0.852 247 D CB 1.492 42.306 40.800 0.024 0.000 1.375 247 D HN 0.052 nan 8.370 nan 0.000 0.453 248 I N 1.856 122.434 120.570 0.013 0.000 2.618 248 I HA 0.058 4.231 4.170 0.005 0.000 0.284 248 I C 0.833 176.960 176.117 0.017 0.000 1.146 248 I CA -0.182 61.125 61.300 0.011 0.000 1.425 248 I CB 0.133 38.135 38.000 0.004 0.000 1.383 248 I HN 0.241 nan 8.210 nan 0.000 0.562 249 N N 8.738 127.448 118.700 0.016 0.000 2.458 249 N HA 0.087 4.829 4.740 0.005 0.000 0.258 249 N C -1.864 173.659 175.510 0.022 0.000 1.219 249 N CA -1.027 52.034 53.050 0.020 0.000 0.902 249 N CB 0.658 39.154 38.487 0.016 0.000 1.076 249 N HN 0.328 nan 8.380 nan 0.000 0.455 250 P HA 0.164 nan 4.420 nan 0.000 0.249 250 P C 0.767 178.109 177.300 0.070 0.000 1.583 250 P CA 0.097 63.220 63.100 0.038 0.000 0.988 250 P CB -0.036 31.683 31.700 0.032 0.000 1.530 251 I N 1.023 121.634 120.570 0.068 0.000 2.163 251 I HA -0.166 4.006 4.170 0.005 0.000 0.243 251 I C -0.607 175.608 176.117 0.162 0.000 1.085 251 I CA 1.781 63.145 61.300 0.106 0.000 1.347 251 I CB -1.655 36.384 38.000 0.065 0.000 1.044 251 I HN 0.089 nan 8.210 nan 0.000 0.408 252 P HA -0.075 nan 4.420 nan 0.000 0.217 252 P C 1.842 179.128 177.300 -0.023 0.000 1.154 252 P CA 0.899 64.021 63.100 0.036 0.000 0.841 252 P CB 0.050 31.753 31.700 0.004 0.000 0.790 253 I N 0.236 120.800 120.570 -0.011 0.000 2.335 253 I HA -0.220 3.953 4.170 0.005 0.000 0.251 253 I C 1.629 177.714 176.117 -0.054 0.000 1.129 253 I CA 1.773 63.048 61.300 -0.040 0.000 1.402 253 I CB -0.544 37.445 38.000 -0.018 0.000 1.069 253 I HN -0.192 nan 8.210 nan 0.000 0.424 254 K N 0.312 120.725 120.400 0.022 0.000 2.365 254 K HA 0.034 4.357 4.320 0.005 0.000 0.199 254 K C 2.055 178.533 176.600 -0.203 0.000 1.045 254 K CA 0.903 57.228 56.287 0.064 0.000 0.962 254 K CB -0.224 32.425 32.500 0.247 0.000 0.759 254 K HN 0.420 nan 8.250 nan 0.000 0.469 255 A N 1.324 123.763 122.820 -0.635 0.000 2.019 255 A HA -0.100 4.223 4.320 0.005 0.000 0.219 255 A C 1.993 179.212 177.584 -0.607 0.000 1.164 255 A CA 1.165 52.435 52.037 -1.279 0.000 0.644 255 A CB -0.308 18.117 19.000 -0.959 0.000 0.805 255 A HN 0.156 nan 8.150 nan 0.000 0.449 256 L N -0.917 120.079 121.223 -0.378 0.000 2.221 256 L HA -0.052 4.291 4.340 0.005 0.000 0.202 256 L C 2.956 179.650 176.870 -0.292 0.000 1.074 256 L CA 1.423 56.065 54.840 -0.330 0.000 0.795 256 L CB -0.819 41.052 42.059 -0.313 0.000 0.960 256 L HN 0.591 nan 8.230 nan 0.000 0.458 257 T N -2.450 111.986 114.554 -0.197 0.000 2.788 257 T HA -0.171 4.181 4.350 0.005 0.000 0.268 257 T C 2.072 176.622 174.700 -0.249 0.000 1.044 257 T CA 1.492 63.500 62.100 -0.153 0.000 1.139 257 T CB -0.535 68.336 68.868 0.005 0.000 0.867 257 T HN 0.393 nan 8.240 nan 0.000 0.454 258 S N 0.446 116.047 115.700 -0.165 0.000 2.402 258 S HA -0.118 4.355 4.470 0.005 0.000 0.229 258 S C 1.940 176.436 174.600 -0.175 0.000 1.021 258 S CA 0.687 58.810 58.200 -0.128 0.000 0.974 258 S CB -1.074 62.125 63.200 -0.001 0.000 0.800 258 S HN 0.523 nan 8.310 nan 0.000 0.484 259 Y N 1.757 121.837 120.300 -0.367 0.000 2.274 259 Y HA 0.177 4.730 4.550 0.005 0.000 0.290 259 Y C 1.644 177.286 175.900 -0.430 0.000 1.145 259 Y CA 0.411 58.297 58.100 -0.355 0.000 1.203 259 Y CB -0.451 37.780 38.460 -0.382 0.000 0.984 259 Y HN 0.244 nan 8.280 nan 0.000 0.533 260 L N -0.586 120.267 121.223 -0.617 0.000 2.591 260 L HA 0.234 4.577 4.340 0.005 0.000 0.228 260 L C 1.816 178.030 176.870 -1.094 0.000 1.133 260 L CA 1.114 55.400 54.840 -0.924 0.000 0.880 260 L CB -0.306 41.056 42.059 -1.161 0.000 1.033 260 L HN 0.388 nan 8.230 nan 0.000 0.450 261 G N -1.698 106.628 108.800 -0.789 0.000 2.176 261 G HA2 -0.269 3.693 3.960 0.005 0.000 0.232 261 G HA3 -0.269 3.693 3.960 0.005 0.000 0.232 261 G C 0.120 174.772 174.900 -0.413 0.000 0.986 261 G CA -0.343 44.432 45.100 -0.543 0.000 0.643 261 G HN 0.104 nan 8.290 nan 0.000 0.522 262 F N 2.222 122.022 119.950 -0.250 0.000 2.567 262 F HA 0.564 5.093 4.527 0.004 0.000 0.352 262 F C 1.294 177.021 175.800 -0.121 0.000 1.229 262 F CA -0.357 57.510 58.000 -0.223 0.000 1.228 262 F CB 0.106 38.842 39.000 -0.441 0.000 1.568 262 F HN 0.984 nan 8.300 nan 0.000 0.634 263 G N 2.030 110.875 108.800 0.075 0.000 2.796 263 G HA2 -0.223 3.740 3.960 0.005 0.000 0.571 263 G HA3 -0.223 3.740 3.960 0.005 0.000 0.571 263 G C -0.476 174.460 174.900 0.060 0.000 1.370 263 G CA -1.212 43.931 45.100 0.071 0.000 0.856 263 G HN 0.454 nan 8.290 nan 0.000 0.538 264 N N -0.951 117.807 118.700 0.096 0.000 2.408 264 N HA 0.351 5.094 4.740 0.005 0.000 0.260 264 N C 0.037 175.656 175.510 0.181 0.000 1.242 264 N CA -0.381 52.734 53.050 0.110 0.000 0.959 264 N CB 0.284 38.830 38.487 0.098 0.000 1.201 264 N HN 0.554 nan 8.380 nan 0.000 0.511 265 Y N 1.169 121.480 120.300 0.019 0.000 2.530 265 Y HA 0.126 4.678 4.550 0.004 0.000 0.340 265 Y C -0.440 175.487 175.900 0.044 0.000 1.247 265 Y CA -0.259 57.852 58.100 0.017 0.000 1.727 265 Y CB -0.872 37.582 38.460 -0.009 0.000 1.613 265 Y HN 0.342 nan 8.280 nan 0.000 0.464 266 E N 4.338 124.580 120.200 0.069 0.000 2.248 266 E HA 0.494 4.847 4.350 0.005 0.000 0.267 266 E C -1.579 175.083 176.600 0.104 0.000 0.877 266 E CA -1.046 55.368 56.400 0.022 0.000 0.759 266 E CB 2.341 32.133 29.700 0.152 0.000 1.182 266 E HN 0.353 nan 8.360 nan 0.000 0.418 267 L N 1.712 122.938 121.223 0.004 0.000 2.354 267 L HA 0.479 4.821 4.340 0.005 0.000 0.269 267 L C -0.142 176.755 176.870 0.045 0.000 1.005 267 L CA -0.525 54.369 54.840 0.090 0.000 0.819 267 L CB 1.721 43.783 42.059 0.005 0.000 1.311 267 L HN 0.312 nan 8.230 nan 0.000 0.423 268 R N 1.688 122.243 120.500 0.092 0.000 2.357 268 R HA 0.498 4.841 4.340 0.005 0.000 0.296 268 R C -0.728 175.560 176.300 -0.021 0.000 1.052 268 R CA -0.655 55.423 56.100 -0.037 0.000 0.988 268 R CB 0.625 30.881 30.300 -0.072 0.000 1.025 268 R HN 0.554 nan 8.270 nan 0.000 0.469 269 L N 6.266 127.459 121.223 -0.051 0.000 2.514 269 L HA 0.037 4.380 4.340 0.005 0.000 0.280 269 L C -0.949 175.905 176.870 -0.027 0.000 1.223 269 L CA -0.862 53.955 54.840 -0.040 0.000 0.864 269 L CB 0.601 42.632 42.059 -0.048 0.000 1.118 269 L HN 0.627 nan 8.230 nan 0.000 0.494 270 P HA 0.046 nan 4.420 nan 0.000 0.245 270 P C 0.280 177.565 177.300 -0.024 0.000 1.206 270 P CA 0.368 63.452 63.100 -0.028 0.000 0.781 270 P CB 0.377 32.058 31.700 -0.030 0.000 0.994 271 L N 0.875 122.089 121.223 -0.015 0.000 2.452 271 L HA 0.225 4.568 4.340 0.005 0.000 0.267 271 L C 0.734 177.586 176.870 -0.030 0.000 1.188 271 L CA -0.437 54.396 54.840 -0.012 0.000 0.821 271 L CB 0.819 42.884 42.059 0.011 0.000 1.102 271 L HN -0.159 nan 8.230 nan 0.000 0.470 272 V N -1.427 118.462 119.914 -0.040 0.000 3.078 272 V HA 0.618 4.741 4.120 0.005 0.000 0.311 272 V C -0.047 175.981 176.094 -0.109 0.000 1.138 272 V CA -0.886 61.369 62.300 -0.075 0.000 1.007 272 V CB 1.674 33.460 31.823 -0.063 0.000 1.045 272 V HN 0.824 nan 8.190 nan 0.000 0.432 273 S N 2.781 118.349 115.700 -0.219 0.000 2.593 273 S HA 0.602 5.075 4.470 0.005 0.000 0.269 273 S C 0.159 174.685 174.600 -0.125 0.000 1.334 273 S CA -0.682 57.289 58.200 -0.381 0.000 1.015 273 S CB 0.426 63.040 63.200 -0.976 0.000 0.912 273 S HN 0.816 nan 8.310 nan 0.000 0.541 274 L N 1.191 122.458 121.223 0.072 0.000 2.482 274 L HA 0.176 4.519 4.340 0.005 0.000 0.273 274 L C 1.189 178.105 176.870 0.076 0.000 1.228 274 L CA 0.011 54.918 54.840 0.112 0.000 0.827 274 L CB -0.016 42.151 42.059 0.179 0.000 1.099 274 L HN 0.741 nan 8.230 nan 0.000 0.494 275 E N 0.432 120.658 120.200 0.043 0.000 2.371 275 E HA -0.031 4.322 4.350 0.005 0.000 0.257 275 E C 0.280 176.905 176.600 0.042 0.000 1.134 275 E CA -0.637 55.780 56.400 0.028 0.000 0.919 275 E CB 0.722 30.428 29.700 0.009 0.000 1.025 275 E HN 0.502 nan 8.360 nan 0.000 0.438 276 D N 0.687 121.105 120.400 0.030 0.000 2.116 276 D HA -0.175 4.468 4.640 0.005 0.000 0.193 276 D C 1.706 178.012 176.300 0.010 0.000 0.998 276 D CA 1.670 55.686 54.000 0.027 0.000 0.836 276 D CB -0.447 40.362 40.800 0.015 0.000 0.951 276 D HN 0.393 nan 8.370 nan 0.000 0.449 277 T N 1.341 115.897 114.554 0.004 0.000 2.665 277 T HA -0.157 4.196 4.350 0.005 0.000 0.268 277 T C 1.319 176.013 174.700 -0.010 0.000 1.035 277 T CA 1.557 63.654 62.100 -0.005 0.000 1.151 277 T CB -0.293 68.573 68.868 -0.003 0.000 0.862 277 T HN 0.127 nan 8.240 nan 0.000 0.438 278 D N 0.605 121.006 120.400 0.001 0.000 2.144 278 D HA -0.041 4.601 4.640 0.005 0.000 0.200 278 D C 2.326 178.613 176.300 -0.022 0.000 0.978 278 D CA 1.069 55.068 54.000 -0.003 0.000 0.833 278 D CB -0.550 40.259 40.800 0.015 0.000 0.961 278 D HN 0.350 nan 8.370 nan 0.000 0.470 279 T N 1.822 116.371 114.554 -0.009 0.000 2.674 279 T HA -0.144 4.209 4.350 0.005 0.000 0.265 279 T C 1.892 176.503 174.700 -0.148 0.000 1.039 279 T CA 1.400 63.459 62.100 -0.069 0.000 1.150 279 T CB -0.084 68.792 68.868 0.013 0.000 0.864 279 T HN 0.354 nan 8.240 nan 0.000 0.427 280 K N 1.192 121.528 120.400 -0.107 0.000 2.147 280 K HA -0.004 4.319 4.320 0.005 0.000 0.205 280 K C 2.221 178.756 176.600 -0.108 0.000 1.049 280 K CA 0.949 57.160 56.287 -0.127 0.000 0.936 280 K CB -0.820 31.633 32.500 -0.078 0.000 0.722 280 K HN 0.194 nan 8.250 nan 0.000 0.446 281 V N 1.908 121.779 119.914 -0.072 0.000 2.358 281 V HA -0.214 3.909 4.120 0.005 0.000 0.246 281 V C 2.288 178.345 176.094 -0.060 0.000 1.047 281 V CA 1.360 63.629 62.300 -0.051 0.000 1.035 281 V CB -0.437 31.368 31.823 -0.030 0.000 0.658 281 V HN 0.240 nan 8.190 nan 0.000 0.452 282 L N 0.256 121.427 121.223 -0.087 0.000 2.044 282 L HA -0.075 4.268 4.340 0.005 0.000 0.205 282 L C 2.546 179.353 176.870 -0.105 0.000 1.075 282 L CA 1.813 56.600 54.840 -0.087 0.000 0.747 282 L CB -0.751 41.242 42.059 -0.109 0.000 0.903 282 L HN 0.170 nan 8.230 nan 0.000 0.435 283 R N -0.330 120.030 120.500 -0.233 0.000 2.105 283 R HA -0.175 4.168 4.340 0.005 0.000 0.239 283 R C 2.134 178.368 176.300 -0.109 0.000 1.135 283 R CA 1.734 57.615 56.100 -0.365 0.000 0.967 283 R CB -0.372 29.404 30.300 -0.872 0.000 0.861 283 R HN 0.536 nan 8.270 nan 0.000 0.442 284 E N -0.326 119.830 120.200 -0.075 0.000 2.077 284 E HA -0.143 4.210 4.350 0.005 0.000 0.193 284 E C 1.925 178.554 176.600 0.049 0.000 0.989 284 E CA 1.692 58.095 56.400 0.006 0.000 0.800 284 E CB -0.027 29.666 29.700 -0.011 0.000 0.746 284 E HN 0.295 nan 8.360 nan 0.000 0.452 285 T N 0.538 115.117 114.554 0.041 0.000 2.720 285 T HA -0.234 4.119 4.350 0.005 0.000 0.268 285 T C 1.592 176.363 174.700 0.118 0.000 1.037 285 T CA 1.503 63.639 62.100 0.059 0.000 1.144 285 T CB -0.483 68.406 68.868 0.035 0.000 0.864 285 T HN 0.298 nan 8.240 nan 0.000 0.444 286 Y N 2.406 122.731 120.300 0.041 0.000 2.145 286 Y HA -0.194 4.359 4.550 0.004 0.000 0.286 286 Y C 2.068 178.080 175.900 0.186 0.000 1.145 286 Y CA 1.635 59.806 58.100 0.118 0.000 1.148 286 Y CB -0.450 38.064 38.460 0.090 0.000 0.981 286 Y HN 0.118 nan 8.280 nan 0.000 0.507 287 D N -0.735 119.740 120.400 0.125 0.000 2.144 287 D HA -0.153 4.489 4.640 0.005 0.000 0.199 287 D C 2.099 178.368 176.300 -0.052 0.000 0.984 287 D CA 1.907 55.924 54.000 0.029 0.000 0.834 287 D CB -0.449 40.442 40.800 0.152 0.000 0.955 287 D HN 0.412 nan 8.370 nan 0.000 0.465 288 T N 0.551 115.102 114.554 -0.005 0.000 2.777 288 T HA -0.128 4.225 4.350 0.005 0.000 0.266 288 T C 1.676 176.353 174.700 -0.038 0.000 1.040 288 T CA 0.525 62.616 62.100 -0.015 0.000 1.141 288 T CB -0.396 68.481 68.868 0.016 0.000 0.868 288 T HN 0.130 nan 8.240 nan 0.000 0.444 289 F N 2.739 122.600 119.950 -0.148 0.000 2.069 289 F HA -0.131 4.398 4.527 0.004 0.000 0.298 289 F C 2.077 177.762 175.800 -0.191 0.000 1.113 289 F CA 1.311 59.215 58.000 -0.161 0.000 1.214 289 F CB -0.212 38.685 39.000 -0.172 0.000 0.978 289 F HN -0.143 nan 8.300 nan 0.000 0.474 290 K N 1.376 121.504 120.400 -0.453 0.000 2.063 290 K HA -0.049 4.274 4.320 0.005 0.000 0.208 290 K C 1.423 177.822 176.600 -0.336 0.000 1.048 290 K CA 0.912 56.918 56.287 -0.469 0.000 0.928 290 K CB -1.528 30.746 32.500 -0.378 0.000 0.713 290 K HN 0.374 nan 8.250 nan 0.000 0.442 291 A N 0.000 122.682 122.820 -0.230 0.000 2.254 291 A HA 0.000 4.323 4.320 0.005 0.000 0.244 291 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 291 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 291 A HN 0.000 nan 8.150 nan 0.000 0.486