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 3cku_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAVKAARYGK DNVRVYKVHK DEKTGVQTVY EMTVCVLLEG EIETSYTKAD DATA SEQUENCE NSVIVATDSI KNTIYITAKQ NPVTPPELFG SILGTHFIEK YNHIHAAHVN DATA SEQUENCE IVCHRWTRMD IDGKPHPHSF IRDSEEKRNV QVDVVEGKGI DIKSSLSGLT DATA SEQUENCE VLKSTNSQFW GFLRDEYTTL KETWDRILST DVDATWQWKN FSGLQEVRSH DATA SEQUENCE VPKFDATWAT AREVTLKTFA EDNSASVQAT MYKMAEQILA RQQLIETVEY DATA SEQUENCE SLPNKHYFEI DLSWHKGLQN TGKNAEVFAP QSDPNGLIKC TVGRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 A N 0.307 123.117 122.820 -0.017 0.000 2.612 2 A HA 0.747 5.067 4.320 -0.000 0.000 0.293 2 A C -1.454 176.104 177.584 -0.043 0.000 1.075 2 A CA -0.658 51.366 52.037 -0.021 0.000 0.680 2 A CB 1.069 20.060 19.000 -0.016 0.000 1.279 2 A HN 0.933 nan 8.150 nan 0.000 0.411 3 V N 3.012 122.891 119.914 -0.058 0.000 2.427 3 V HA 0.128 4.248 4.120 -0.000 0.000 0.268 3 V C 1.040 177.083 176.094 -0.085 0.000 1.046 3 V CA 0.236 62.469 62.300 -0.111 0.000 0.970 3 V CB 0.591 32.315 31.823 -0.166 0.000 1.001 3 V HN 0.950 nan 8.190 nan 0.000 0.476 4 K N 3.435 123.784 120.400 -0.085 0.000 2.262 4 K HA 0.405 4.725 4.320 -0.000 0.000 0.200 4 K C 0.553 177.115 176.600 -0.063 0.000 1.049 4 K CA 0.901 57.152 56.287 -0.060 0.000 0.979 4 K CB 0.602 33.073 32.500 -0.049 0.000 0.773 4 K HN 0.728 nan 8.250 nan 0.000 0.474 5 A N 0.606 123.368 122.820 -0.097 0.000 2.594 5 A HA 0.742 5.062 4.320 -0.000 0.000 0.295 5 A C -1.797 175.699 177.584 -0.146 0.000 1.071 5 A CA -0.544 51.441 52.037 -0.086 0.000 0.685 5 A CB 1.886 20.849 19.000 -0.062 0.000 1.285 5 A HN 0.075 nan 8.150 nan 0.000 0.405 6 A N 1.235 123.997 122.820 -0.098 0.000 2.540 6 A HA 0.899 5.219 4.320 -0.000 0.000 0.297 6 A C -0.677 176.943 177.584 0.060 0.000 1.056 6 A CA -0.276 51.691 52.037 -0.116 0.000 0.700 6 A CB 1.272 20.085 19.000 -0.311 0.000 1.280 6 A HN 1.914 nan 8.150 nan 0.000 0.398 7 R N 0.394 120.976 120.500 0.136 0.000 2.680 7 R HA 0.809 5.149 4.340 -0.000 0.000 0.269 7 R C -1.586 174.872 176.300 0.264 0.000 1.026 7 R CA -0.788 55.424 56.100 0.187 0.000 0.889 7 R CB 1.301 31.658 30.300 0.094 0.000 1.241 7 R HN 1.569 nan 8.270 nan 0.000 0.463 8 Y N -0.995 119.322 120.300 0.029 0.000 2.624 8 Y HA 0.840 5.390 4.550 -0.000 0.000 0.334 8 Y C -0.612 175.249 175.900 -0.065 0.000 1.155 8 Y CA -0.154 57.948 58.100 0.003 0.000 1.046 8 Y CB 1.510 39.979 38.460 0.015 0.000 1.316 8 Y HN 1.122 nan 8.280 nan 0.000 0.457 9 G N 1.902 110.496 108.800 -0.344 0.000 2.452 9 G HA2 0.378 4.338 3.960 -0.000 0.000 0.224 9 G HA3 0.378 4.338 3.960 -0.000 0.000 0.224 9 G C -2.126 172.664 174.900 -0.183 0.000 1.208 9 G CA -1.028 43.792 45.100 -0.465 0.000 0.946 9 G HN 0.637 nan 8.290 nan 0.000 0.481 10 K N 0.610 120.902 120.400 -0.179 0.000 2.292 10 K HA 0.630 4.950 4.320 -0.000 0.000 0.257 10 K C -1.434 175.117 176.600 -0.081 0.000 0.940 10 K CA -0.627 55.605 56.287 -0.093 0.000 0.811 10 K CB 1.771 34.226 32.500 -0.075 0.000 1.120 10 K HN 0.507 nan 8.250 nan 0.000 0.428 11 D N 1.825 122.198 120.400 -0.046 0.000 2.326 11 D HA 0.382 5.021 4.640 -0.000 0.000 0.248 11 D C -0.506 175.787 176.300 -0.012 0.000 1.001 11 D CA 0.135 54.116 54.000 -0.032 0.000 0.961 11 D CB 0.757 41.543 40.800 -0.024 0.000 1.183 11 D HN 0.642 nan 8.370 nan 0.000 0.502 12 N N 0.445 119.145 118.700 0.001 0.000 2.735 12 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 12 N C -0.873 174.656 175.510 0.033 0.000 1.083 12 N CA 0.337 53.401 53.050 0.024 0.000 0.703 12 N CB -1.288 37.213 38.487 0.024 0.000 1.005 12 N HN 0.147 nan 8.380 nan 0.000 0.550 13 V N 1.549 121.471 119.914 0.013 0.000 2.387 13 V HA 0.098 4.218 4.120 -0.000 0.000 0.260 13 V C 1.220 177.346 176.094 0.053 0.000 1.054 13 V CA -0.143 62.159 62.300 0.002 0.000 0.967 13 V CB 0.439 32.203 31.823 -0.099 0.000 1.036 13 V HN 0.073 nan 8.190 nan 0.000 0.481 14 R N 3.694 124.268 120.500 0.124 0.000 2.389 14 R HA 0.554 4.894 4.340 -0.000 0.000 0.295 14 R C -0.902 175.557 176.300 0.265 0.000 1.075 14 R CA -0.301 55.906 56.100 0.178 0.000 1.005 14 R CB 1.223 31.616 30.300 0.156 0.000 0.987 14 R HN 0.499 nan 8.270 nan 0.000 0.452 15 V N 4.096 124.164 119.914 0.256 0.000 2.638 15 V HA 0.266 4.386 4.120 -0.000 0.000 0.306 15 V C -1.176 175.101 176.094 0.304 0.000 1.052 15 V CA -0.995 61.496 62.300 0.319 0.000 0.885 15 V CB 1.548 33.487 31.823 0.192 0.000 0.999 15 V HN 0.651 nan 8.190 nan 0.000 0.424 16 Y N 4.065 124.459 120.300 0.157 0.000 2.429 16 Y HA 0.762 5.312 4.550 -0.000 0.000 0.342 16 Y C -0.454 175.494 175.900 0.080 0.000 1.004 16 Y CA -0.923 57.246 58.100 0.115 0.000 1.075 16 Y CB 1.786 40.294 38.460 0.079 0.000 1.214 16 Y HN 0.642 nan 8.280 nan 0.000 0.455 17 K N 5.316 125.530 120.400 -0.310 0.000 2.468 17 K HA 0.667 4.987 4.320 -0.000 0.000 0.252 17 K C -2.262 174.052 176.600 -0.477 0.000 0.932 17 K CA -0.924 55.216 56.287 -0.246 0.000 0.794 17 K CB 2.181 34.618 32.500 -0.105 0.000 1.241 17 K HN 0.627 nan 8.250 nan 0.000 0.428 18 V N 4.113 123.854 119.914 -0.288 0.000 2.581 18 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 18 V C -1.225 174.893 176.094 0.041 0.000 1.041 18 V CA -0.437 61.757 62.300 -0.177 0.000 0.907 18 V CB 1.584 33.372 31.823 -0.057 0.000 0.994 18 V HN 0.900 nan 8.190 nan 0.000 0.442 19 H N 6.236 125.311 119.070 0.008 0.000 2.511 19 H HA 0.501 5.057 4.556 -0.000 0.000 0.328 19 H C -1.037 174.315 175.328 0.040 0.000 1.044 19 H CA -0.717 55.361 56.048 0.050 0.000 1.212 19 H CB 1.380 31.215 29.762 0.122 0.000 1.428 19 H HN 0.665 nan 8.280 nan 0.000 0.483 20 K N 4.100 124.244 120.400 -0.427 0.000 2.307 20 K HA 0.110 4.430 4.320 -0.000 0.000 0.263 20 K C -0.719 175.669 176.600 -0.353 0.000 0.973 20 K CA -0.916 55.223 56.287 -0.247 0.000 0.846 20 K CB 1.801 34.227 32.500 -0.125 0.000 1.100 20 K HN 0.505 nan 8.250 nan 0.000 0.438 21 D N 3.110 123.427 120.400 -0.137 0.000 2.380 21 D HA 0.008 4.648 4.640 -0.000 0.000 0.230 21 D C 0.682 176.961 176.300 -0.034 0.000 1.154 21 D CA 0.051 54.018 54.000 -0.054 0.000 0.859 21 D CB 1.157 42.007 40.800 0.082 0.000 1.045 21 D HN 0.590 nan 8.370 nan 0.000 0.495 22 E N 2.916 123.087 120.200 -0.048 0.000 2.097 22 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 22 E C 1.213 177.806 176.600 -0.012 0.000 1.000 22 E CA 1.524 57.905 56.400 -0.032 0.000 0.804 22 E CB 0.388 30.069 29.700 -0.031 0.000 0.740 22 E HN 0.338 nan 8.360 nan 0.000 0.454 23 K N -1.093 119.305 120.400 -0.003 0.000 2.116 23 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 23 K C 2.127 178.731 176.600 0.006 0.000 1.052 23 K CA 1.634 57.923 56.287 0.004 0.000 0.952 23 K CB 0.181 32.687 32.500 0.011 0.000 0.729 23 K HN 0.235 nan 8.250 nan 0.000 0.446 24 T N -4.326 110.236 114.554 0.013 0.000 3.023 24 T HA 0.224 4.573 4.350 -0.000 0.000 0.249 24 T C 1.577 176.280 174.700 0.007 0.000 1.050 24 T CA 0.442 62.549 62.100 0.011 0.000 1.088 24 T CB 0.586 69.467 68.868 0.022 0.000 0.946 24 T HN 0.263 nan 8.240 nan 0.000 0.480 25 G N 1.030 109.837 108.800 0.012 0.000 2.199 25 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 25 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 25 G C 0.116 175.042 174.900 0.043 0.000 0.982 25 G CA -0.049 45.063 45.100 0.021 0.000 0.632 25 G HN 0.714 nan 8.290 nan 0.000 0.529 26 V N 2.127 122.066 119.914 0.041 0.000 2.521 26 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 26 V C 0.656 176.822 176.094 0.119 0.000 1.034 26 V CA 0.416 62.755 62.300 0.066 0.000 1.045 26 V CB 1.258 33.118 31.823 0.061 0.000 0.974 26 V HN 0.488 nan 8.190 nan 0.000 0.480 27 Q N 2.795 122.698 119.800 0.172 0.000 2.306 27 Q HA 0.630 4.970 4.340 -0.000 0.000 0.265 27 Q C -0.758 175.419 176.000 0.295 0.000 1.022 27 Q CA -0.656 55.272 55.803 0.210 0.000 0.853 27 Q CB 2.381 31.249 28.738 0.217 0.000 1.327 27 Q HN 0.727 nan 8.270 nan 0.000 0.449 28 T N 0.986 115.642 114.554 0.170 0.000 2.881 28 T HA 0.491 4.841 4.350 -0.000 0.000 0.290 28 T C -0.565 173.865 174.700 -0.450 0.000 1.000 28 T CA -0.695 61.372 62.100 -0.055 0.000 0.978 28 T CB 1.352 70.192 68.868 -0.047 0.000 0.997 28 T HN 0.465 nan 8.240 nan 0.000 0.443 29 V N 0.973 120.335 119.914 -0.920 0.000 2.715 29 V HA 0.844 4.964 4.120 -0.000 0.000 0.310 29 V C -1.731 173.722 176.094 -1.068 0.000 1.054 29 V CA -1.076 60.631 62.300 -0.989 0.000 0.928 29 V CB 1.182 32.392 31.823 -1.021 0.000 1.007 29 V HN 0.835 nan 8.190 nan 0.000 0.437 30 Y N 1.058 121.139 120.300 -0.364 0.000 2.391 30 Y HA 0.773 5.323 4.550 -0.000 0.000 0.341 30 Y C -0.027 175.835 175.900 -0.063 0.000 0.965 30 Y CA -0.586 57.410 58.100 -0.173 0.000 1.067 30 Y CB 2.072 40.401 38.460 -0.218 0.000 1.199 30 Y HN 0.867 nan 8.280 nan 0.000 0.450 31 E N 5.109 125.469 120.200 0.268 0.000 2.292 31 E HA 0.709 5.059 4.350 -0.000 0.000 0.272 31 E C -1.267 175.497 176.600 0.272 0.000 0.881 31 E CA -0.857 55.751 56.400 0.346 0.000 0.754 31 E CB 1.603 31.649 29.700 0.576 0.000 1.201 31 E HN 0.769 nan 8.360 nan 0.000 0.425 32 M N 0.531 120.284 119.600 0.256 0.000 2.716 32 M HA 0.625 5.105 4.480 -0.000 0.000 0.278 32 M C -1.325 175.094 176.300 0.199 0.000 1.281 32 M CA -0.798 54.560 55.300 0.096 0.000 0.814 32 M CB 2.332 34.916 32.600 -0.028 0.000 1.719 32 M HN 0.228 nan 8.290 nan 0.000 0.457 33 T N 1.291 115.897 114.554 0.087 0.000 2.841 33 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 33 T C -0.947 173.776 174.700 0.039 0.000 0.991 33 T CA -0.545 61.635 62.100 0.133 0.000 0.966 33 T CB 1.955 70.944 68.868 0.201 0.000 0.962 33 T HN 0.500 nan 8.240 nan 0.000 0.438 34 V N 2.107 122.042 119.914 0.035 0.000 2.555 34 V HA 0.630 4.750 4.120 -0.000 0.000 0.302 34 V C -0.253 175.831 176.094 -0.015 0.000 1.038 34 V CA -0.842 61.467 62.300 0.015 0.000 0.887 34 V CB 1.827 33.675 31.823 0.042 0.000 0.991 34 V HN 1.089 nan 8.190 nan 0.000 0.434 35 C N 5.292 124.574 119.300 -0.031 0.000 2.441 35 C HA 0.856 5.316 4.460 -0.000 0.000 0.318 35 C C -0.661 174.279 174.990 -0.083 0.000 1.222 35 C CA -0.169 58.815 59.018 -0.056 0.000 1.474 35 C CB 0.778 28.489 27.740 -0.048 0.000 2.125 35 C HN 0.718 nan 8.230 nan 0.000 0.479 36 V N 7.469 127.300 119.914 -0.137 0.000 2.443 36 V HA 0.498 4.618 4.120 -0.000 0.000 0.293 36 V C -0.471 175.447 176.094 -0.292 0.000 1.021 36 V CA -0.297 61.873 62.300 -0.217 0.000 0.848 36 V CB 1.474 33.118 31.823 -0.299 0.000 0.998 36 V HN 0.790 nan 8.190 nan 0.000 0.424 37 L N 5.977 127.063 121.223 -0.229 0.000 2.362 37 L HA 0.642 4.982 4.340 -0.000 0.000 0.275 37 L C -0.702 176.025 176.870 -0.238 0.000 0.998 37 L CA -0.508 54.189 54.840 -0.237 0.000 0.820 37 L CB 1.966 43.978 42.059 -0.077 0.000 1.270 37 L HN 0.400 nan 8.230 nan 0.000 0.415 38 L N 2.468 123.444 121.223 -0.411 0.000 2.334 38 L HA 0.581 4.921 4.340 -0.000 0.000 0.272 38 L C -0.237 176.598 176.870 -0.059 0.000 1.020 38 L CA -0.656 53.996 54.840 -0.314 0.000 0.812 38 L CB 1.908 43.683 42.059 -0.474 0.000 1.264 38 L HN 0.601 nan 8.230 nan 0.000 0.439 39 E N 0.258 120.438 120.200 -0.034 0.000 2.312 39 E HA 0.774 5.124 4.350 -0.000 0.000 0.267 39 E C -0.368 176.225 176.600 -0.012 0.000 0.894 39 E CA -0.605 55.829 56.400 0.056 0.000 0.773 39 E CB 2.773 32.538 29.700 0.109 0.000 1.241 39 E HN 0.788 nan 8.360 nan 0.000 0.432 40 G N 0.996 109.814 108.800 0.029 0.000 2.452 40 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.224 40 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.224 40 G C -1.269 173.675 174.900 0.074 0.000 1.208 40 G CA -0.869 44.210 45.100 -0.035 0.000 0.946 40 G HN 0.432 nan 8.290 nan 0.000 0.481 41 E N 1.137 121.383 120.200 0.077 0.000 1.972 41 E HA 0.290 4.640 4.350 -0.000 0.000 0.292 41 E C 0.878 177.600 176.600 0.203 0.000 1.193 41 E CA 0.076 56.582 56.400 0.177 0.000 1.228 41 E CB -0.304 29.529 29.700 0.222 0.000 1.167 41 E HN 0.481 nan 8.360 nan 0.000 0.479 42 I N -2.492 118.173 120.570 0.158 0.000 4.225 42 I HA 0.199 4.369 4.170 -0.000 0.000 0.327 42 I C 0.874 177.107 176.117 0.194 0.000 1.422 42 I CA -0.308 61.083 61.300 0.152 0.000 1.150 42 I CB 0.488 38.569 38.000 0.135 0.000 1.192 42 I HN -0.063 nan 8.210 nan 0.000 0.440 43 E N 2.106 122.404 120.200 0.164 0.000 2.160 43 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 43 E C 2.157 178.862 176.600 0.176 0.000 0.991 43 E CA 2.430 58.930 56.400 0.167 0.000 0.810 43 E CB -0.400 29.343 29.700 0.070 0.000 0.742 43 E HN 0.718 nan 8.360 nan 0.000 0.466 44 T N -1.606 113.008 114.554 0.099 0.000 3.007 44 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 44 T C 1.923 176.634 174.700 0.018 0.000 1.107 44 T CA 0.984 63.116 62.100 0.053 0.000 1.118 44 T CB -0.369 68.512 68.868 0.021 0.000 0.889 44 T HN 0.213 nan 8.240 nan 0.000 0.506 45 S N 0.584 116.272 115.700 -0.020 0.000 2.402 45 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 45 S C 1.711 176.188 174.600 -0.204 0.000 1.021 45 S CA 0.470 58.565 58.200 -0.175 0.000 0.974 45 S CB -0.888 62.098 63.200 -0.358 0.000 0.800 45 S HN 0.636 nan 8.310 nan 0.000 0.484 46 Y N 2.585 122.845 120.300 -0.067 0.000 2.314 46 Y HA 0.075 4.624 4.550 -0.000 0.000 0.294 46 Y C 3.154 179.033 175.900 -0.035 0.000 1.119 46 Y CA 1.214 59.283 58.100 -0.051 0.000 1.179 46 Y CB -0.598 37.838 38.460 -0.041 0.000 1.025 46 Y HN 0.531 nan 8.280 nan 0.000 0.541 47 T N -3.773 110.860 114.554 0.132 0.000 3.037 47 T HA 0.136 4.486 4.350 -0.000 0.000 0.251 47 T C 1.134 175.853 174.700 0.032 0.000 1.079 47 T CA 0.330 62.472 62.100 0.071 0.000 1.067 47 T CB 0.193 69.095 68.868 0.056 0.000 0.948 47 T HN -0.066 nan 8.240 nan 0.000 0.496 48 K N 0.592 121.001 120.400 0.016 0.000 2.562 48 K HA 0.617 4.937 4.320 -0.000 0.000 0.201 48 K C 0.796 177.385 176.600 -0.019 0.000 1.131 48 K CA 0.363 56.650 56.287 -0.001 0.000 1.059 48 K CB 0.757 33.257 32.500 0.000 0.000 0.913 48 K HN 0.358 nan 8.250 nan 0.000 0.563 49 A N 2.050 124.850 122.820 -0.033 0.000 2.799 49 A HA -0.223 4.097 4.320 -0.000 0.000 0.287 49 A C 0.035 177.583 177.584 -0.060 0.000 1.484 49 A CA 1.309 53.313 52.037 -0.055 0.000 0.813 49 A CB -1.977 16.998 19.000 -0.042 0.000 1.009 49 A HN 0.354 nan 8.150 nan 0.000 0.545 50 D N 0.060 120.423 120.400 -0.060 0.000 2.483 50 D HA 0.321 4.961 4.640 -0.000 0.000 0.220 50 D C 0.883 177.132 176.300 -0.086 0.000 1.173 50 D CA -0.317 53.648 54.000 -0.060 0.000 0.964 50 D CB -0.143 40.633 40.800 -0.041 0.000 1.046 50 D HN 0.282 nan 8.370 nan 0.000 0.517 51 N N 1.141 119.787 118.700 -0.089 0.000 2.521 51 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 51 N C 1.644 177.102 175.510 -0.088 0.000 1.146 51 N CA 0.300 53.285 53.050 -0.109 0.000 0.893 51 N CB 0.151 38.579 38.487 -0.097 0.000 0.975 51 N HN 0.473 nan 8.380 nan 0.000 0.451 52 S N -0.125 115.530 115.700 -0.075 0.000 2.419 52 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 52 S C 1.879 176.419 174.600 -0.101 0.000 1.016 52 S CA 1.111 59.266 58.200 -0.074 0.000 0.974 52 S CB -0.601 62.556 63.200 -0.072 0.000 0.786 52 S HN 0.169 nan 8.310 nan 0.000 0.492 53 V N -1.088 118.767 119.914 -0.099 0.000 3.573 53 V HA 0.439 4.559 4.120 -0.000 0.000 0.270 53 V C 0.711 176.867 176.094 0.103 0.000 1.221 53 V CA -0.127 62.137 62.300 -0.059 0.000 1.163 53 V CB -1.038 30.782 31.823 -0.004 0.000 0.847 53 V HN 0.489 nan 8.190 nan 0.000 0.468 54 I N 1.537 122.080 120.570 -0.045 0.000 2.312 54 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 54 I C -0.176 175.941 176.117 0.000 0.000 1.031 54 I CA -0.565 60.681 61.300 -0.091 0.000 1.293 54 I CB 1.603 39.466 38.000 -0.230 0.000 1.403 54 I HN -0.069 nan 8.210 nan 0.000 0.484 55 V N 7.132 127.076 119.914 0.051 0.000 2.415 55 V HA 0.154 4.274 4.120 -0.000 0.000 0.267 55 V C 0.990 177.143 176.094 0.099 0.000 1.042 55 V CA -0.458 61.819 62.300 -0.038 0.000 1.000 55 V CB 0.604 32.257 31.823 -0.285 0.000 1.015 55 V HN 0.866 nan 8.190 nan 0.000 0.478 56 A N 4.392 127.254 122.820 0.071 0.000 2.531 56 A HA 0.251 4.571 4.320 -0.000 0.000 0.236 56 A C 1.706 179.349 177.584 0.098 0.000 1.062 56 A CA 0.497 52.589 52.037 0.091 0.000 0.760 56 A CB 0.149 19.182 19.000 0.056 0.000 0.995 56 A HN 1.099 nan 8.150 nan 0.000 0.501 57 T N -0.675 113.946 114.554 0.111 0.000 2.881 57 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 57 T C 1.205 175.922 174.700 0.028 0.000 1.068 57 T CA 1.925 64.044 62.100 0.032 0.000 1.131 57 T CB -0.429 68.460 68.868 0.034 0.000 0.871 57 T HN 0.730 nan 8.240 nan 0.000 0.479 58 D N 1.216 121.646 120.400 0.050 0.000 2.144 58 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 58 D C 2.184 178.531 176.300 0.078 0.000 0.984 58 D CA 1.299 55.334 54.000 0.059 0.000 0.834 58 D CB -0.246 40.588 40.800 0.057 0.000 0.955 58 D HN 0.444 nan 8.370 nan 0.000 0.465 59 S N -0.577 115.176 115.700 0.088 0.000 2.406 59 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 59 S C 2.034 176.733 174.600 0.165 0.000 1.020 59 S CA 0.416 58.690 58.200 0.123 0.000 0.965 59 S CB -0.170 63.110 63.200 0.134 0.000 0.798 59 S HN 0.345 nan 8.310 nan 0.000 0.488 60 I N 1.703 122.351 120.570 0.130 0.000 2.226 60 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 60 I C 2.543 178.727 176.117 0.111 0.000 1.100 60 I CA 1.159 62.555 61.300 0.160 0.000 1.374 60 I CB -0.276 37.653 38.000 -0.119 0.000 1.057 60 I HN 0.254 nan 8.210 nan 0.000 0.413 61 K N 1.232 121.653 120.400 0.036 0.000 2.009 61 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 61 K C 1.949 178.558 176.600 0.015 0.000 1.049 61 K CA 1.899 58.173 56.287 -0.020 0.000 0.929 61 K CB -0.104 32.408 32.500 0.019 0.000 0.714 61 K HN 0.246 nan 8.250 nan 0.000 0.440 62 N N 0.335 119.107 118.700 0.120 0.000 2.094 62 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 62 N C 1.704 177.292 175.510 0.131 0.000 1.023 62 N CA 1.909 55.063 53.050 0.174 0.000 0.857 62 N CB -0.791 37.781 38.487 0.142 0.000 1.013 62 N HN 0.286 nan 8.380 nan 0.000 0.426 63 T N 1.587 116.205 114.554 0.107 0.000 2.867 63 T HA 0.050 4.400 4.350 -0.000 0.000 0.268 63 T C 2.094 176.795 174.700 0.001 0.000 1.057 63 T CA 0.457 62.576 62.100 0.030 0.000 1.136 63 T CB -0.099 68.819 68.868 0.083 0.000 0.874 63 T HN 0.193 nan 8.240 nan 0.000 0.466 64 I N -0.151 120.437 120.570 0.029 0.000 2.163 64 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 64 I C 2.078 178.217 176.117 0.037 0.000 1.085 64 I CA 1.664 62.959 61.300 -0.009 0.000 1.347 64 I CB -0.400 37.516 38.000 -0.140 0.000 1.044 64 I HN 0.304 nan 8.210 nan 0.000 0.408 65 Y N 0.434 120.799 120.300 0.109 0.000 2.200 65 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 65 Y C 2.502 178.438 175.900 0.061 0.000 1.137 65 Y CA 0.927 59.079 58.100 0.088 0.000 1.163 65 Y CB -0.229 38.269 38.460 0.064 0.000 0.988 65 Y HN 0.062 nan 8.280 nan 0.000 0.518 66 I N -0.416 120.263 120.570 0.182 0.000 2.208 66 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 66 I C 2.207 178.348 176.117 0.040 0.000 1.097 66 I CA 1.676 63.020 61.300 0.073 0.000 1.363 66 I CB -0.568 37.434 38.000 0.003 0.000 1.051 66 I HN 0.199 nan 8.210 nan 0.000 0.413 67 T N 0.603 115.170 114.554 0.021 0.000 2.746 67 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 67 T C 2.030 176.877 174.700 0.245 0.000 1.039 67 T CA 1.374 63.494 62.100 0.034 0.000 1.142 67 T CB -0.333 68.474 68.868 -0.101 0.000 0.866 67 T HN 0.482 nan 8.240 nan 0.000 0.444 68 A N 1.452 124.470 122.820 0.329 0.000 2.019 68 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 68 A C 2.176 179.797 177.584 0.061 0.000 1.164 68 A CA 1.824 53.957 52.037 0.161 0.000 0.644 68 A CB -0.424 18.608 19.000 0.053 0.000 0.805 68 A HN 0.373 nan 8.150 nan 0.000 0.449 69 K N 0.106 120.557 120.400 0.085 0.000 2.103 69 K HA -0.054 4.265 4.320 -0.000 0.000 0.204 69 K C 1.785 178.400 176.600 0.025 0.000 1.052 69 K CA 1.739 58.053 56.287 0.045 0.000 0.945 69 K CB -0.236 32.293 32.500 0.049 0.000 0.722 69 K HN 0.572 nan 8.250 nan 0.000 0.443 70 Q N -0.186 119.631 119.800 0.027 0.000 2.319 70 Q HA 0.180 4.520 4.340 -0.000 0.000 0.202 70 Q C -0.405 175.602 176.000 0.011 0.000 0.896 70 Q CA -0.008 55.799 55.803 0.007 0.000 0.942 70 Q CB 0.530 29.259 28.738 -0.016 0.000 1.083 70 Q HN 0.255 nan 8.270 nan 0.000 0.510 71 N N 0.629 119.351 118.700 0.037 0.000 2.647 71 N HA 0.362 5.102 4.740 -0.000 0.000 0.266 71 N C -2.907 172.605 175.510 0.003 0.000 1.373 71 N CA -1.505 51.568 53.050 0.038 0.000 0.807 71 N CB 1.889 40.428 38.487 0.086 0.000 1.513 71 N HN -0.177 nan 8.380 nan 0.000 0.505 72 P HA 0.038 nan 4.420 nan 0.000 0.271 72 P C 0.805 177.995 177.300 -0.183 0.000 1.218 72 P CA -0.131 62.888 63.100 -0.134 0.000 0.780 72 P CB 0.788 32.417 31.700 -0.117 0.000 0.901 73 V N -0.937 118.699 119.914 -0.462 0.000 3.621 73 V HA 0.202 4.321 4.120 -0.000 0.000 0.285 73 V C 0.726 176.513 176.094 -0.512 0.000 1.346 73 V CA 0.471 62.335 62.300 -0.726 0.000 1.104 73 V CB -0.306 30.960 31.823 -0.929 0.000 0.913 73 V HN 0.580 nan 8.190 nan 0.000 0.432 74 T N 2.286 116.576 114.554 -0.441 0.000 2.887 74 T HA 0.611 4.961 4.350 -0.000 0.000 0.288 74 T C -2.906 171.700 174.700 -0.158 0.000 1.021 74 T CA -1.665 60.254 62.100 -0.302 0.000 1.000 74 T CB 2.032 70.670 68.868 -0.382 0.000 1.034 74 T HN 0.312 nan 8.240 nan 0.000 0.467 75 P HA 0.268 nan 4.420 nan 0.000 0.272 75 P C -2.178 175.039 177.300 -0.138 0.000 1.230 75 P CA -1.392 61.656 63.100 -0.087 0.000 0.788 75 P CB 0.353 32.065 31.700 0.020 0.000 0.949 76 P HA -0.143 nan 4.420 nan 0.000 0.220 76 P C 1.083 178.282 177.300 -0.167 0.000 1.148 76 P CA 1.377 64.412 63.100 -0.109 0.000 0.803 76 P CB 0.190 31.817 31.700 -0.121 0.000 0.782 77 E N -0.243 119.740 120.200 -0.360 0.000 2.110 77 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 77 E C 1.967 178.255 176.600 -0.521 0.000 0.988 77 E CA 0.782 56.807 56.400 -0.624 0.000 0.804 77 E CB -0.977 27.825 29.700 -1.496 0.000 0.745 77 E HN 0.170 nan 8.360 nan 0.000 0.458 78 L N -0.413 120.574 121.223 -0.394 0.000 2.068 78 L HA -0.009 4.331 4.340 -0.000 0.000 0.204 78 L C 1.978 178.786 176.870 -0.102 0.000 1.076 78 L CA 1.445 56.159 54.840 -0.210 0.000 0.753 78 L CB -0.596 41.405 42.059 -0.097 0.000 0.910 78 L HN 0.108 nan 8.230 nan 0.000 0.439 79 F N 0.938 120.771 119.950 -0.195 0.000 2.091 79 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 79 F C 2.196 177.920 175.800 -0.126 0.000 1.103 79 F CA 1.828 59.737 58.000 -0.152 0.000 1.228 79 F CB -1.021 37.885 39.000 -0.156 0.000 0.984 79 F HN 0.166 nan 8.300 nan 0.000 0.477 80 G N -1.226 107.471 108.800 -0.171 0.000 2.422 80 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 80 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 80 G C 1.816 176.583 174.900 -0.222 0.000 1.146 80 G CA 0.967 45.927 45.100 -0.233 0.000 0.769 80 G HN 0.438 nan 8.290 nan 0.000 0.547 81 S N 0.329 115.911 115.700 -0.197 0.000 2.368 81 S HA 0.007 4.477 4.470 -0.000 0.000 0.224 81 S C 2.260 176.774 174.600 -0.144 0.000 1.029 81 S CA 0.646 58.758 58.200 -0.148 0.000 0.988 81 S CB -0.161 62.951 63.200 -0.147 0.000 0.838 81 S HN 0.385 nan 8.310 nan 0.000 0.462 82 I N 0.953 121.410 120.570 -0.189 0.000 2.179 82 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 82 I C 2.295 178.292 176.117 -0.200 0.000 1.088 82 I CA 0.808 62.002 61.300 -0.176 0.000 1.357 82 I CB -0.284 37.610 38.000 -0.176 0.000 1.051 82 I HN 0.238 nan 8.210 nan 0.000 0.409 83 L N 1.082 122.102 121.223 -0.339 0.000 2.017 83 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 83 L C 2.330 179.204 176.870 0.006 0.000 1.073 83 L CA 2.300 56.976 54.840 -0.274 0.000 0.745 83 L CB -1.254 40.504 42.059 -0.501 0.000 0.894 83 L HN 0.193 nan 8.230 nan 0.000 0.432 84 G N -2.413 106.380 108.800 -0.011 0.000 2.403 84 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 84 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 84 G C 1.443 176.385 174.900 0.070 0.000 1.154 84 G CA 1.017 46.166 45.100 0.081 0.000 0.784 84 G HN 0.421 nan 8.290 nan 0.000 0.538 85 T N 0.037 114.588 114.554 -0.004 0.000 2.777 85 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 85 T C 2.023 176.698 174.700 -0.041 0.000 1.040 85 T CA 1.561 63.648 62.100 -0.021 0.000 1.141 85 T CB -0.329 68.516 68.868 -0.037 0.000 0.868 85 T HN 0.582 nan 8.240 nan 0.000 0.444 86 H N 0.661 119.639 119.070 -0.154 0.000 2.289 86 H HA -0.125 4.431 4.556 -0.000 0.000 0.296 86 H C 1.769 176.952 175.328 -0.242 0.000 1.091 86 H CA 1.845 57.735 56.048 -0.263 0.000 1.274 86 H CB -0.649 28.850 29.762 -0.438 0.000 1.364 86 H HN 0.371 nan 8.280 nan 0.000 0.490 87 F N 0.349 120.161 119.950 -0.230 0.000 2.186 87 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 87 F C 2.554 178.279 175.800 -0.125 0.000 1.090 87 F CA 1.444 59.344 58.000 -0.166 0.000 1.307 87 F CB -0.439 38.536 39.000 -0.041 0.000 1.019 87 F HN 0.371 nan 8.300 nan 0.000 0.489 88 I N -2.463 118.131 120.570 0.041 0.000 2.617 88 I HA -0.053 4.117 4.170 -0.000 0.000 0.256 88 I C 1.762 177.856 176.117 -0.038 0.000 1.167 88 I CA 1.317 62.623 61.300 0.010 0.000 1.469 88 I CB -0.551 37.459 38.000 0.016 0.000 1.098 88 I HN 0.086 nan 8.210 nan 0.000 0.436 89 E N 1.516 121.648 120.200 -0.113 0.000 2.086 89 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 89 E C 1.911 178.377 176.600 -0.223 0.000 0.975 89 E CA 0.621 56.943 56.400 -0.131 0.000 0.813 89 E CB 0.053 29.681 29.700 -0.120 0.000 0.768 89 E HN 0.313 nan 8.360 nan 0.000 0.457 90 K N 0.504 120.640 120.400 -0.438 0.000 2.057 90 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 90 K C -0.189 176.004 176.600 -0.679 0.000 1.050 90 K CA 1.088 56.970 56.287 -0.674 0.000 0.935 90 K CB -0.049 31.733 32.500 -1.197 0.000 0.715 90 K HN -0.004 nan 8.250 nan 0.000 0.439 91 Y N 0.904 121.142 120.300 -0.103 0.000 2.356 91 Y HA 0.281 4.830 4.550 -0.000 0.000 0.334 91 Y C 0.661 176.556 175.900 -0.010 0.000 0.958 91 Y CA -0.873 57.225 58.100 -0.004 0.000 1.196 91 Y CB 1.150 39.605 38.460 -0.008 0.000 1.137 91 Y HN 0.031 nan 8.280 nan 0.000 0.485 92 N N 1.097 119.895 118.700 0.164 0.000 2.060 92 N HA -0.261 4.479 4.740 -0.000 0.000 0.195 92 N C 1.819 177.392 175.510 0.105 0.000 1.028 92 N CA 1.850 54.983 53.050 0.138 0.000 0.861 92 N CB -0.123 38.450 38.487 0.144 0.000 1.029 92 N HN 0.738 nan 8.380 nan 0.000 0.428 93 H N -0.625 118.421 119.070 -0.040 0.000 2.547 93 H HA 0.099 4.655 4.556 -0.000 0.000 0.266 93 H C -0.104 174.906 175.328 -0.530 0.000 0.988 93 H CA 0.179 56.101 56.048 -0.210 0.000 1.147 93 H CB -0.077 29.656 29.762 -0.050 0.000 1.365 93 H HN 0.101 nan 8.280 nan 0.000 0.589 94 I N 3.020 123.144 120.570 -0.743 0.000 2.325 94 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 94 I C 0.514 176.346 176.117 -0.475 0.000 1.019 94 I CA -0.332 60.611 61.300 -0.595 0.000 1.302 94 I CB 0.951 38.763 38.000 -0.314 0.000 1.401 94 I HN 0.320 nan 8.210 nan 0.000 0.485 95 H N 4.483 123.517 119.070 -0.059 0.000 2.893 95 H HA 0.541 5.097 4.556 -0.000 0.000 0.270 95 H C 0.216 175.506 175.328 -0.063 0.000 1.095 95 H CA -0.010 56.016 56.048 -0.036 0.000 1.186 95 H CB 1.271 31.027 29.762 -0.011 0.000 1.562 95 H HN 0.626 nan 8.280 nan 0.000 0.536 96 A N 0.687 123.485 122.820 -0.037 0.000 2.549 96 A HA 0.764 5.084 4.320 -0.000 0.000 0.297 96 A C -1.195 176.202 177.584 -0.312 0.000 1.061 96 A CA -0.178 51.755 52.037 -0.173 0.000 0.690 96 A CB 1.530 20.409 19.000 -0.202 0.000 1.287 96 A HN 0.190 nan 8.150 nan 0.000 0.402 97 A N 1.764 124.353 122.820 -0.386 0.000 2.359 97 A HA 0.739 5.058 4.320 -0.000 0.000 0.303 97 A C -1.145 176.166 177.584 -0.455 0.000 1.066 97 A CA -0.528 51.289 52.037 -0.366 0.000 0.730 97 A CB 0.784 19.701 19.000 -0.139 0.000 1.211 97 A HN 0.815 nan 8.150 nan 0.000 0.439 98 H N 2.151 121.146 119.070 -0.124 0.000 2.595 98 H HA 0.430 4.986 4.556 -0.000 0.000 0.313 98 H C -1.066 174.194 175.328 -0.114 0.000 1.023 98 H CA -0.351 55.638 56.048 -0.098 0.000 1.218 98 H CB 1.441 31.149 29.762 -0.090 0.000 1.403 98 H HN 0.319 nan 8.280 nan 0.000 0.477 99 V N 4.586 124.498 119.914 -0.004 0.000 2.357 99 V HA 0.142 4.262 4.120 -0.000 0.000 0.284 99 V C 0.461 176.534 176.094 -0.034 0.000 1.018 99 V CA -0.844 61.429 62.300 -0.044 0.000 0.841 99 V CB 1.534 33.313 31.823 -0.073 0.000 0.991 99 V HN 0.706 nan 8.190 nan 0.000 0.437 100 N N 5.291 123.969 118.700 -0.037 0.000 2.400 100 N HA 0.624 5.364 4.740 -0.000 0.000 0.288 100 N C -1.412 174.074 175.510 -0.039 0.000 1.024 100 N CA -0.432 52.593 53.050 -0.042 0.000 0.894 100 N CB 1.817 40.278 38.487 -0.044 0.000 1.173 100 N HN 0.597 nan 8.380 nan 0.000 0.487 101 I N 2.597 123.137 120.570 -0.050 0.000 2.499 101 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 101 I C -0.556 175.501 176.117 -0.100 0.000 1.048 101 I CA -0.961 60.310 61.300 -0.048 0.000 1.062 101 I CB 2.290 40.282 38.000 -0.014 0.000 1.238 101 I HN 0.143 nan 8.210 nan 0.000 0.426 102 V N 5.165 124.997 119.914 -0.138 0.000 2.347 102 V HA 0.274 4.394 4.120 -0.000 0.000 0.280 102 V C -0.227 175.621 176.094 -0.410 0.000 1.021 102 V CA -0.506 61.647 62.300 -0.246 0.000 0.847 102 V CB 1.282 32.962 31.823 -0.239 0.000 0.990 102 V HN 0.796 nan 8.190 nan 0.000 0.444 103 C N 5.600 124.691 119.300 -0.348 0.000 2.369 103 C HA 0.500 4.960 4.460 -0.000 0.000 0.358 103 C C 0.323 175.076 174.990 -0.395 0.000 1.274 103 C CA -0.790 58.029 59.018 -0.332 0.000 1.935 103 C CB -0.584 27.032 27.740 -0.207 0.000 2.431 103 C HN 0.771 nan 8.230 nan 0.000 0.545 104 H N 1.680 120.687 119.070 -0.105 0.000 2.472 104 H HA 0.365 4.921 4.556 -0.000 0.000 0.335 104 H C 0.041 175.202 175.328 -0.279 0.000 1.136 104 H CA -0.241 55.687 56.048 -0.201 0.000 1.264 104 H CB 0.942 30.553 29.762 -0.251 0.000 1.486 104 H HN 0.534 nan 8.280 nan 0.000 0.517 105 R N 1.689 122.075 120.500 -0.190 0.000 2.298 105 R HA 0.086 4.426 4.340 -0.000 0.000 0.310 105 R C -0.642 175.454 176.300 -0.341 0.000 1.068 105 R CA 0.142 56.135 56.100 -0.179 0.000 0.957 105 R CB 0.652 30.909 30.300 -0.073 0.000 1.003 105 R HN 0.571 nan 8.270 nan 0.000 0.454 106 W N 2.186 123.492 121.300 0.009 0.000 2.492 106 W HA 0.193 4.853 4.660 -0.000 0.000 0.287 106 W C -0.548 176.017 176.519 0.078 0.000 1.008 106 W CA -0.665 56.682 57.345 0.004 0.000 1.557 106 W CB 1.947 31.287 29.460 -0.200 0.000 1.419 106 W HN 0.372 nan 8.180 nan 0.000 0.408 107 T N 2.957 117.760 114.554 0.414 0.000 2.806 107 T HA 0.239 4.589 4.350 -0.000 0.000 0.290 107 T C 0.326 175.273 174.700 0.410 0.000 0.966 107 T CA -0.590 61.711 62.100 0.336 0.000 1.060 107 T CB 0.853 69.848 68.868 0.212 0.000 0.927 107 T HN 0.233 nan 8.240 nan 0.000 0.485 108 R N 3.582 124.305 120.500 0.371 0.000 2.538 108 R HA 0.118 4.458 4.340 -0.000 0.000 0.282 108 R C 0.203 176.520 176.300 0.028 0.000 1.009 108 R CA 0.065 56.240 56.100 0.125 0.000 1.063 108 R CB 0.219 30.567 30.300 0.080 0.000 0.945 108 R HN 0.617 nan 8.270 nan 0.000 0.414 109 M N 3.066 122.615 119.600 -0.085 0.000 2.238 109 M HA 0.035 4.515 4.480 -0.000 0.000 0.347 109 M C -0.300 175.984 176.300 -0.027 0.000 1.173 109 M CA 0.458 55.732 55.300 -0.043 0.000 1.147 109 M CB 0.746 33.285 32.600 -0.101 0.000 1.547 109 M HN 0.448 nan 8.290 nan 0.000 0.455 110 D N 3.385 123.783 120.400 -0.003 0.000 2.274 110 D HA 0.374 5.014 4.640 -0.000 0.000 0.239 110 D C -0.733 175.566 176.300 -0.002 0.000 1.104 110 D CA -0.114 53.888 54.000 0.004 0.000 0.840 110 D CB 1.383 42.190 40.800 0.013 0.000 1.100 110 D HN 0.229 nan 8.370 nan 0.000 0.477 111 I N 2.297 122.870 120.570 0.006 0.000 2.389 111 I HA 0.096 4.266 4.170 -0.000 0.000 0.288 111 I C 0.272 176.393 176.117 0.006 0.000 0.999 111 I CA -0.597 60.704 61.300 0.001 0.000 1.129 111 I CB 1.236 39.242 38.000 0.010 0.000 1.288 111 I HN 0.318 nan 8.210 nan 0.000 0.444 112 D N 5.211 125.612 120.400 0.002 0.000 2.751 112 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 112 D C 1.233 177.535 176.300 0.003 0.000 1.149 112 D CA 1.532 55.533 54.000 0.003 0.000 0.682 112 D CB -0.915 39.887 40.800 0.003 0.000 1.068 112 D HN 1.141 nan 8.370 nan 0.000 0.429 113 G N -0.674 108.128 108.800 0.004 0.000 2.148 113 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.254 113 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.254 113 G C 0.174 175.076 174.900 0.002 0.000 0.981 113 G CA 0.750 45.853 45.100 0.005 0.000 0.670 113 G HN 0.483 nan 8.290 nan 0.000 0.528 114 K N 0.432 120.832 120.400 -0.000 0.000 2.443 114 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 114 K C -2.803 173.790 176.600 -0.012 0.000 0.933 114 K CA -2.224 54.058 56.287 -0.009 0.000 0.792 114 K CB 2.645 35.134 32.500 -0.018 0.000 1.185 114 K HN -0.087 nan 8.250 nan 0.000 0.425 115 P HA -0.085 nan 4.420 nan 0.000 0.264 115 P C -0.965 176.296 177.300 -0.064 0.000 1.193 115 P CA 0.112 63.197 63.100 -0.025 0.000 0.763 115 P CB 0.354 32.043 31.700 -0.018 0.000 0.810 116 H N 6.464 125.431 119.070 -0.173 0.000 2.610 116 H HA 0.101 4.657 4.556 -0.000 0.000 0.336 116 H C -1.321 173.827 175.328 -0.300 0.000 1.087 116 H CA -1.729 54.167 56.048 -0.254 0.000 1.405 116 H CB 1.203 30.777 29.762 -0.313 0.000 1.460 116 H HN 0.305 nan 8.280 nan 0.000 0.538 117 P HA -0.094 nan 4.420 nan 0.000 0.226 117 P C 0.329 177.551 177.300 -0.129 0.000 1.153 117 P CA 1.431 64.342 63.100 -0.316 0.000 0.777 117 P CB 0.235 31.756 31.700 -0.299 0.000 0.794 118 H N -3.902 115.147 119.070 -0.034 0.000 3.192 118 H HA 0.443 4.999 4.556 -0.000 0.000 0.247 118 H C -0.910 174.300 175.328 -0.197 0.000 1.203 118 H CA -0.389 55.644 56.048 -0.024 0.000 0.973 118 H CB -0.086 29.733 29.762 0.095 0.000 2.500 118 H HN -0.188 nan 8.280 nan 0.000 0.678 119 S N 1.037 116.425 115.700 -0.520 0.000 2.521 119 S HA 0.650 5.120 4.470 -0.000 0.000 0.295 119 S C -1.037 173.044 174.600 -0.865 0.000 1.098 119 S CA -0.488 57.401 58.200 -0.518 0.000 0.999 119 S CB 1.610 64.516 63.200 -0.490 0.000 1.034 119 S HN 0.263 nan 8.310 nan 0.000 0.483 120 F N 1.255 121.193 119.950 -0.019 0.000 2.603 120 F HA 0.682 5.209 4.527 -0.000 0.000 0.317 120 F C -0.301 175.622 175.800 0.205 0.000 1.066 120 F CA -0.962 57.088 58.000 0.084 0.000 0.941 120 F CB 1.357 40.396 39.000 0.065 0.000 1.291 120 F HN 0.434 nan 8.300 nan 0.000 0.472 121 I N 1.334 122.204 120.570 0.500 0.000 2.647 121 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 121 I C -0.725 175.630 176.117 0.398 0.000 1.078 121 I CA -1.009 60.539 61.300 0.414 0.000 1.048 121 I CB 1.778 39.904 38.000 0.210 0.000 1.239 121 I HN 0.669 nan 8.210 nan 0.000 0.421 122 R N 5.573 126.216 120.500 0.237 0.000 2.325 122 R HA 0.139 4.479 4.340 -0.000 0.000 0.323 122 R C 0.061 176.362 176.300 0.002 0.000 1.177 122 R CA -0.214 55.840 56.100 -0.077 0.000 1.018 122 R CB 0.053 30.152 30.300 -0.333 0.000 1.070 122 R HN 0.643 nan 8.270 nan 0.000 0.495 123 D N 1.587 122.010 120.400 0.039 0.000 2.352 123 D HA 0.050 4.690 4.640 -0.000 0.000 0.236 123 D C -0.654 175.665 176.300 0.032 0.000 1.148 123 D CA -0.101 53.931 54.000 0.053 0.000 0.844 123 D CB 0.322 41.171 40.800 0.082 0.000 0.933 123 D HN 0.284 nan 8.370 nan 0.000 0.507 124 S N -0.787 114.915 115.700 0.003 0.000 2.751 124 S HA 0.028 4.498 4.470 -0.000 0.000 0.289 124 S C -0.716 173.870 174.600 -0.023 0.000 0.965 124 S CA -0.493 57.708 58.200 0.002 0.000 0.855 124 S CB 0.970 64.187 63.200 0.027 0.000 1.068 124 S HN -0.104 nan 8.310 nan 0.000 0.462 125 E N 1.680 121.870 120.200 -0.016 0.000 2.502 125 E HA 0.125 4.475 4.350 -0.000 0.000 0.194 125 E C 0.566 177.170 176.600 0.007 0.000 1.062 125 E CA 0.145 56.536 56.400 -0.014 0.000 0.867 125 E CB 0.065 29.757 29.700 -0.012 0.000 0.888 125 E HN 0.610 nan 8.360 nan 0.000 0.510 126 E N 1.376 121.588 120.200 0.019 0.000 2.413 126 E HA -0.033 4.317 4.350 -0.000 0.000 0.263 126 E C -0.396 176.233 176.600 0.048 0.000 1.015 126 E CA 0.167 56.594 56.400 0.045 0.000 0.916 126 E CB 0.487 30.231 29.700 0.074 0.000 0.947 126 E HN -0.273 nan 8.360 nan 0.000 0.440 127 K N 3.377 123.807 120.400 0.050 0.000 2.267 127 K HA 0.361 4.681 4.320 -0.000 0.000 0.246 127 K C -0.483 176.157 176.600 0.067 0.000 0.954 127 K CA -0.789 55.502 56.287 0.007 0.000 0.824 127 K CB 1.732 34.208 32.500 -0.040 0.000 1.167 127 K HN 0.529 nan 8.250 nan 0.000 0.431 128 R N 2.324 122.823 120.500 -0.003 0.000 2.387 128 R HA 0.345 4.685 4.340 -0.000 0.000 0.314 128 R C -0.820 175.425 176.300 -0.092 0.000 0.958 128 R CA -0.336 55.764 56.100 0.000 0.000 0.846 128 R CB 0.649 30.808 30.300 -0.234 0.000 1.147 128 R HN 0.606 nan 8.270 nan 0.000 0.447 129 N N 2.834 121.485 118.700 -0.082 0.000 2.380 129 N HA 0.436 5.176 4.740 -0.000 0.000 0.290 129 N C -1.141 174.284 175.510 -0.142 0.000 1.236 129 N CA -0.636 52.341 53.050 -0.121 0.000 0.780 129 N CB 2.440 40.858 38.487 -0.114 0.000 1.438 129 N HN 0.409 nan 8.380 nan 0.000 0.491 130 V N -2.022 117.816 119.914 -0.127 0.000 2.925 130 V HA 0.536 4.656 4.120 -0.000 0.000 0.311 130 V C -0.831 175.205 176.094 -0.097 0.000 1.104 130 V CA -0.850 61.373 62.300 -0.127 0.000 0.954 130 V CB 2.207 33.949 31.823 -0.135 0.000 1.022 130 V HN 0.700 nan 8.190 nan 0.000 0.427 131 Q N 2.283 122.034 119.800 -0.082 0.000 2.339 131 Q HA 0.690 5.030 4.340 -0.000 0.000 0.268 131 Q C -1.995 173.990 176.000 -0.025 0.000 1.027 131 Q CA -0.552 55.222 55.803 -0.049 0.000 0.759 131 Q CB 2.118 30.829 28.738 -0.045 0.000 1.244 131 Q HN 0.836 nan 8.270 nan 0.000 0.464 132 V N 4.607 124.507 119.914 -0.023 0.000 2.378 132 V HA 0.322 4.442 4.120 -0.000 0.000 0.288 132 V C -0.722 175.378 176.094 0.010 0.000 1.016 132 V CA -0.728 61.562 62.300 -0.016 0.000 0.840 132 V CB 1.636 33.419 31.823 -0.066 0.000 0.994 132 V HN 0.748 nan 8.190 nan 0.000 0.431 133 D N 4.194 124.619 120.400 0.042 0.000 2.392 133 D HA 0.366 5.006 4.640 -0.000 0.000 0.228 133 D C -0.536 175.757 176.300 -0.013 0.000 1.074 133 D CA -0.139 53.888 54.000 0.046 0.000 0.838 133 D CB 2.528 43.422 40.800 0.158 0.000 1.067 133 D HN 0.250 nan 8.370 nan 0.000 0.511 134 V N 3.014 122.875 119.914 -0.089 0.000 2.333 134 V HA 0.236 4.356 4.120 -0.000 0.000 0.274 134 V C 0.188 176.232 176.094 -0.083 0.000 1.028 134 V CA -0.640 61.625 62.300 -0.059 0.000 0.851 134 V CB 1.618 33.410 31.823 -0.050 0.000 1.000 134 V HN 0.249 nan 8.190 nan 0.000 0.456 135 V N 4.302 124.198 119.914 -0.029 0.000 2.407 135 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 135 V C 0.218 176.319 176.094 0.011 0.000 1.018 135 V CA -0.819 61.472 62.300 -0.016 0.000 0.842 135 V CB 1.677 33.503 31.823 0.005 0.000 0.996 135 V HN 0.947 nan 8.190 nan 0.000 0.426 136 E N 3.285 123.503 120.200 0.029 0.000 2.480 136 E HA 0.320 4.670 4.350 -0.000 0.000 0.258 136 E C 1.316 177.923 176.600 0.012 0.000 0.984 136 E CA 1.269 57.692 56.400 0.039 0.000 0.930 136 E CB 0.328 30.089 29.700 0.102 0.000 0.936 136 E HN 1.062 nan 8.360 nan 0.000 0.466 137 G N 4.509 113.315 108.800 0.010 0.000 2.217 137 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 137 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 137 G C 0.565 175.470 174.900 0.008 0.000 0.990 137 G CA 0.463 45.563 45.100 0.000 0.000 0.627 137 G HN 0.575 nan 8.290 nan 0.000 0.522 138 K N 0.277 120.686 120.400 0.015 0.000 2.589 138 K HA 0.464 4.784 4.320 -0.000 0.000 0.198 138 K C 1.215 177.835 176.600 0.032 0.000 1.114 138 K CA 0.362 56.661 56.287 0.020 0.000 1.070 138 K CB 1.481 33.991 32.500 0.016 0.000 0.860 138 K HN 1.489 nan 8.250 nan 0.000 0.536 139 G N 2.173 110.997 108.800 0.040 0.000 2.525 139 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 139 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 139 G C -0.500 174.442 174.900 0.069 0.000 1.238 139 G CA -0.520 44.620 45.100 0.065 0.000 0.926 139 G HN 0.172 nan 8.290 nan 0.000 0.574 140 I N 1.128 121.767 120.570 0.116 0.000 2.478 140 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 140 I C -1.317 174.892 176.117 0.154 0.000 1.042 140 I CA -0.701 60.676 61.300 0.128 0.000 1.067 140 I CB 2.113 40.206 38.000 0.154 0.000 1.233 140 I HN 0.313 nan 8.210 nan 0.000 0.431 141 D N 7.954 128.414 120.400 0.100 0.000 2.280 141 D HA 0.531 5.171 4.640 -0.000 0.000 0.236 141 D C -0.341 176.030 176.300 0.119 0.000 1.082 141 D CA -0.006 54.048 54.000 0.091 0.000 0.834 141 D CB 2.341 43.177 40.800 0.060 0.000 1.100 141 D HN 0.309 nan 8.370 nan 0.000 0.486 142 I N 1.855 122.537 120.570 0.187 0.000 2.465 142 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 142 I C 0.056 176.337 176.117 0.273 0.000 1.014 142 I CA -0.777 60.641 61.300 0.196 0.000 1.093 142 I CB 1.725 39.836 38.000 0.184 0.000 1.267 142 I HN -0.103 nan 8.210 nan 0.000 0.431 143 K N 4.282 124.749 120.400 0.111 0.000 2.307 143 K HA 0.548 4.868 4.320 -0.000 0.000 0.263 143 K C -0.848 175.678 176.600 -0.124 0.000 0.973 143 K CA -0.423 55.867 56.287 0.004 0.000 0.846 143 K CB 2.053 34.517 32.500 -0.060 0.000 1.100 143 K HN 0.474 nan 8.250 nan 0.000 0.438 144 S N 1.021 116.512 115.700 -0.349 0.000 2.549 144 S HA 0.609 5.079 4.470 -0.000 0.000 0.297 144 S C -0.751 173.173 174.600 -1.127 0.000 1.115 144 S CA -0.795 57.031 58.200 -0.623 0.000 1.059 144 S CB 1.455 64.324 63.200 -0.551 0.000 1.046 144 S HN 0.700 nan 8.310 nan 0.000 0.506 145 S N 0.923 116.160 115.700 -0.772 0.000 2.596 145 S HA 0.770 5.240 4.470 -0.000 0.000 0.270 145 S C -1.389 173.142 174.600 -0.115 0.000 1.155 145 S CA -1.079 56.744 58.200 -0.628 0.000 0.827 145 S CB 0.607 63.615 63.200 -0.321 0.000 1.130 145 S HN 0.619 nan 8.310 nan 0.000 0.467 146 L N -0.466 120.830 121.223 0.122 0.000 2.342 146 L HA 1.027 5.367 4.340 -0.000 0.000 0.271 146 L C -0.332 176.593 176.870 0.093 0.000 1.008 146 L CA -0.568 54.418 54.840 0.244 0.000 0.818 146 L CB 1.820 44.097 42.059 0.364 0.000 1.296 146 L HN 1.047 nan 8.230 nan 0.000 0.427 147 S N -0.551 115.194 115.700 0.076 0.000 2.570 147 S HA 0.776 5.246 4.470 -0.000 0.000 0.270 147 S C 0.364 174.981 174.600 0.029 0.000 1.149 147 S CA -0.209 58.007 58.200 0.027 0.000 0.837 147 S CB 1.197 64.394 63.200 -0.004 0.000 1.124 147 S HN 2.231 nan 8.310 nan 0.000 0.465 148 G N -0.098 108.708 108.800 0.010 0.000 2.143 148 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 148 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 148 G C -0.237 174.664 174.900 0.002 0.000 0.991 148 G CA 0.268 45.371 45.100 0.004 0.000 0.689 148 G HN 1.477 nan 8.290 nan 0.000 0.522 149 L N 2.277 123.498 121.223 -0.002 0.000 2.312 149 L HA 0.682 5.022 4.340 -0.000 0.000 0.287 149 L C 0.280 177.107 176.870 -0.072 0.000 1.091 149 L CA -0.209 54.617 54.840 -0.023 0.000 0.846 149 L CB 0.572 42.623 42.059 -0.014 0.000 1.219 149 L HN 0.059 nan 8.230 nan 0.000 0.439 150 T N 5.581 120.093 114.554 -0.070 0.000 2.749 150 T HA 0.648 4.998 4.350 -0.000 0.000 0.287 150 T C -0.367 174.253 174.700 -0.132 0.000 0.970 150 T CA -0.256 61.790 62.100 -0.089 0.000 0.980 150 T CB 0.937 69.779 68.868 -0.043 0.000 0.924 150 T HN 0.536 nan 8.240 nan 0.000 0.456 151 V N 2.365 122.144 119.914 -0.225 0.000 3.078 151 V HA 0.898 5.018 4.120 -0.000 0.000 0.311 151 V C -1.142 174.829 176.094 -0.204 0.000 1.138 151 V CA -1.206 60.909 62.300 -0.309 0.000 1.007 151 V CB 2.151 33.536 31.823 -0.729 0.000 1.045 151 V HN 0.792 nan 8.190 nan 0.000 0.432 152 L N 2.206 123.414 121.223 -0.026 0.000 2.482 152 L HA 0.750 5.090 4.340 -0.000 0.000 0.263 152 L C -0.908 176.096 176.870 0.224 0.000 0.957 152 L CA -0.492 54.396 54.840 0.080 0.000 0.836 152 L CB 2.047 44.051 42.059 -0.093 0.000 1.324 152 L HN 1.050 nan 8.230 nan 0.000 0.406 153 K N 1.340 121.851 120.400 0.184 0.000 2.324 153 K HA 0.500 4.820 4.320 -0.000 0.000 0.253 153 K C -0.182 176.350 176.600 -0.112 0.000 0.932 153 K CA -0.296 55.987 56.287 -0.006 0.000 0.799 153 K CB 1.945 34.319 32.500 -0.211 0.000 1.154 153 K HN 0.523 nan 8.250 nan 0.000 0.425 154 S N 0.756 116.390 115.700 -0.111 0.000 2.548 154 S HA 0.034 4.504 4.470 -0.000 0.000 0.215 154 S C 0.599 175.133 174.600 -0.109 0.000 0.976 154 S CA 0.241 58.351 58.200 -0.151 0.000 0.908 154 S CB 0.066 63.196 63.200 -0.116 0.000 0.781 154 S HN 0.792 nan 8.310 nan 0.000 0.519 155 T N 0.801 115.307 114.554 -0.079 0.000 2.653 155 T HA 0.384 4.734 4.350 -0.000 0.000 0.306 155 T C -1.259 173.411 174.700 -0.050 0.000 1.426 155 T CA -0.472 61.607 62.100 -0.035 0.000 1.008 155 T CB 0.209 69.077 68.868 -0.001 0.000 1.692 155 T HN 0.247 nan 8.240 nan 0.000 0.483 156 N N 0.306 119.000 118.700 -0.011 0.000 2.740 156 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 156 N C -1.069 174.406 175.510 -0.059 0.000 1.062 156 N CA 0.882 53.917 53.050 -0.024 0.000 0.704 156 N CB -0.930 37.523 38.487 -0.057 0.000 0.968 156 N HN 0.586 nan 8.380 nan 0.000 0.547 157 S N 0.139 115.827 115.700 -0.020 0.000 2.547 157 S HA 0.524 4.993 4.470 -0.000 0.000 0.281 157 S C -1.012 173.630 174.600 0.069 0.000 1.118 157 S CA -0.537 57.653 58.200 -0.017 0.000 0.947 157 S CB 2.010 65.178 63.200 -0.053 0.000 1.053 157 S HN 0.244 nan 8.310 nan 0.000 0.482 158 Q N 1.967 121.818 119.800 0.085 0.000 2.451 158 Q HA 0.630 4.970 4.340 -0.000 0.000 0.281 158 Q C -1.914 174.174 176.000 0.146 0.000 1.099 158 Q CA -0.814 55.069 55.803 0.134 0.000 0.806 158 Q CB 2.479 31.335 28.738 0.196 0.000 1.419 158 Q HN 0.637 nan 8.270 nan 0.000 0.427 159 F N 3.171 123.077 119.950 -0.074 0.000 3.051 159 F HA 0.444 4.971 4.527 0.000 0.000 0.363 159 F C -1.949 173.882 175.800 0.052 0.000 1.257 159 F CA -0.422 57.519 58.000 -0.097 0.000 1.126 159 F CB 0.866 39.826 39.000 -0.067 0.000 1.476 159 F HN 0.606 nan 8.300 nan 0.000 0.576 160 W N 3.064 124.064 121.300 -0.500 0.000 3.042 160 W HA 0.619 5.279 4.660 -0.001 0.000 0.342 160 W C 0.332 176.552 176.519 -0.497 0.000 1.240 160 W CA -1.342 55.651 57.345 -0.586 0.000 1.166 160 W CB 1.112 30.031 29.460 -0.902 0.000 1.469 160 W HN 1.110 nan 8.180 nan 0.000 0.579 161 G N 0.691 109.390 108.800 -0.167 0.000 2.159 161 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 161 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 161 G C -0.263 174.476 174.900 -0.268 0.000 0.977 161 G CA 0.338 45.366 45.100 -0.120 0.000 0.652 161 G HN 0.865 nan 8.290 nan 0.000 0.531 162 F N -0.570 119.175 119.950 -0.341 0.000 2.399 162 F HA 0.717 5.244 4.527 0.000 0.000 0.313 162 F C 0.932 176.679 175.800 -0.089 0.000 1.202 162 F CA -1.831 56.021 58.000 -0.247 0.000 1.192 162 F CB 0.338 39.154 39.000 -0.306 0.000 1.256 162 F HN 0.126 nan 8.300 nan 0.000 0.558 163 L N 2.215 123.545 121.223 0.178 0.000 2.540 163 L HA 0.212 4.551 4.340 -0.000 0.000 0.276 163 L C -0.341 176.619 176.870 0.151 0.000 1.212 163 L CA 0.309 55.220 54.840 0.117 0.000 0.893 163 L CB 0.122 42.255 42.059 0.123 0.000 1.138 163 L HN 0.676 nan 8.230 nan 0.000 0.491 164 R N 4.346 124.881 120.500 0.058 0.000 2.476 164 R HA 0.440 4.780 4.340 -0.000 0.000 0.305 164 R C -1.355 174.988 176.300 0.071 0.000 0.965 164 R CA -0.764 55.374 56.100 0.064 0.000 0.867 164 R CB 1.540 31.824 30.300 -0.027 0.000 1.176 164 R HN 0.771 nan 8.270 nan 0.000 0.447 165 D N 0.446 120.910 120.400 0.107 0.000 3.009 165 D HA -0.037 4.603 4.640 -0.000 0.000 0.318 165 D C 0.567 176.914 176.300 0.078 0.000 1.273 165 D CA -0.659 53.402 54.000 0.101 0.000 1.001 165 D CB 0.128 41.017 40.800 0.149 0.000 1.411 165 D HN 0.346 nan 8.370 nan 0.000 0.577 166 E N -0.492 119.721 120.200 0.022 0.000 2.478 166 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 166 E C 0.498 176.949 176.600 -0.250 0.000 1.046 166 E CA 0.812 57.127 56.400 -0.142 0.000 0.870 166 E CB -0.497 29.054 29.700 -0.248 0.000 0.818 166 E HN 0.569 nan 8.360 nan 0.000 0.527 167 Y N 1.175 121.498 120.300 0.039 0.000 2.458 167 Y HA 0.202 4.752 4.550 -0.000 0.000 0.256 167 Y C 0.526 176.457 175.900 0.052 0.000 1.159 167 Y CA 0.122 58.246 58.100 0.040 0.000 1.261 167 Y CB 0.819 39.302 38.460 0.039 0.000 1.119 167 Y HN -0.158 nan 8.280 nan 0.000 0.524 168 T N 0.050 114.706 114.554 0.170 0.000 2.767 168 T HA 0.217 4.567 4.350 -0.000 0.000 0.284 168 T C 1.076 175.847 174.700 0.120 0.000 0.973 168 T CA -0.060 62.141 62.100 0.169 0.000 0.996 168 T CB 1.266 70.252 68.868 0.197 0.000 0.927 168 T HN 0.343 nan 8.240 nan 0.000 0.456 169 T N 0.439 115.059 114.554 0.111 0.000 2.958 169 T HA 0.221 4.571 4.350 -0.000 0.000 0.256 169 T C 0.578 175.333 174.700 0.092 0.000 0.983 169 T CA -0.447 61.698 62.100 0.076 0.000 0.924 169 T CB -0.085 68.805 68.868 0.037 0.000 1.136 169 T HN 0.311 nan 8.240 nan 0.000 0.506 170 L N 3.297 124.601 121.223 0.135 0.000 2.513 170 L HA 0.296 4.636 4.340 -0.000 0.000 0.272 170 L C 0.014 177.043 176.870 0.265 0.000 1.187 170 L CA -0.059 54.868 54.840 0.145 0.000 0.895 170 L CB 0.134 42.243 42.059 0.083 0.000 1.147 170 L HN 0.084 nan 8.230 nan 0.000 0.483 171 K N 5.053 125.558 120.400 0.175 0.000 2.298 171 K HA 0.149 4.469 4.320 -0.000 0.000 0.280 171 K C -0.146 176.608 176.600 0.258 0.000 1.032 171 K CA -0.380 56.018 56.287 0.184 0.000 0.958 171 K CB 0.497 33.073 32.500 0.127 0.000 0.978 171 K HN 0.626 nan 8.250 nan 0.000 0.472 172 E N 1.136 121.426 120.200 0.150 0.000 2.415 172 E HA -0.032 4.318 4.350 -0.000 0.000 0.262 172 E C -0.145 176.386 176.600 -0.116 0.000 1.038 172 E CA 0.546 56.927 56.400 -0.031 0.000 0.921 172 E CB 0.842 30.340 29.700 -0.337 0.000 0.950 172 E HN 0.362 nan 8.360 nan 0.000 0.438 173 T N 1.989 116.408 114.554 -0.226 0.000 2.912 173 T HA 0.260 4.610 4.350 -0.000 0.000 0.299 173 T C -0.600 173.990 174.700 -0.183 0.000 1.052 173 T CA -0.669 61.405 62.100 -0.043 0.000 0.996 173 T CB 0.589 69.553 68.868 0.160 0.000 1.070 173 T HN 0.550 nan 8.240 nan 0.000 0.465 174 W N 2.274 123.700 121.300 0.209 0.000 3.132 174 W HA 0.293 4.952 4.660 -0.000 0.000 0.364 174 W C 0.136 176.756 176.519 0.168 0.000 1.129 174 W CA -0.362 57.106 57.345 0.205 0.000 1.815 174 W CB 0.524 30.012 29.460 0.047 0.000 1.099 174 W HN 0.597 nan 8.180 nan 0.000 0.605 175 D N 0.900 121.486 120.400 0.311 0.000 2.333 175 D HA 0.141 4.780 4.640 -0.000 0.000 0.225 175 D C -0.540 175.874 176.300 0.190 0.000 1.345 175 D CA -0.036 54.095 54.000 0.220 0.000 0.971 175 D CB 0.843 41.767 40.800 0.206 0.000 1.451 175 D HN 0.063 nan 8.370 nan 0.000 0.561 176 R N 2.025 122.607 120.500 0.136 0.000 2.855 176 R HA 0.697 5.037 4.340 -0.000 0.000 0.266 176 R C -0.443 175.867 176.300 0.015 0.000 1.034 176 R CA -0.999 55.176 56.100 0.125 0.000 0.944 176 R CB 1.013 31.407 30.300 0.158 0.000 1.219 176 R HN 0.126 nan 8.270 nan 0.000 0.474 177 I N 1.344 121.884 120.570 -0.050 0.000 2.575 177 I HA 0.166 4.336 4.170 -0.000 0.000 0.285 177 I C -0.552 175.523 176.117 -0.070 0.000 1.085 177 I CA -0.722 60.477 61.300 -0.169 0.000 1.403 177 I CB 1.203 38.967 38.000 -0.394 0.000 1.409 177 I HN 0.379 nan 8.210 nan 0.000 0.557 178 L N 6.319 127.496 121.223 -0.077 0.000 2.376 178 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 178 L C -0.648 176.288 176.870 0.110 0.000 0.987 178 L CA 0.207 55.060 54.840 0.022 0.000 0.828 178 L CB 1.677 43.739 42.059 0.004 0.000 1.249 178 L HN 0.555 nan 8.230 nan 0.000 0.409 179 S N 3.190 118.938 115.700 0.080 0.000 2.547 179 S HA 0.876 5.346 4.470 -0.000 0.000 0.281 179 S C -0.881 173.740 174.600 0.035 0.000 1.118 179 S CA -0.150 58.085 58.200 0.058 0.000 0.947 179 S CB 1.463 64.661 63.200 -0.004 0.000 1.053 179 S HN 0.920 nan 8.310 nan 0.000 0.482 180 T N 1.919 116.445 114.554 -0.047 0.000 2.792 180 T HA 0.497 4.846 4.350 -0.000 0.000 0.303 180 T C -2.334 172.309 174.700 -0.096 0.000 1.310 180 T CA -0.620 61.443 62.100 -0.062 0.000 1.007 180 T CB 1.462 70.305 68.868 -0.042 0.000 1.335 180 T HN 0.586 nan 8.240 nan 0.000 0.504 181 D N 2.250 122.613 120.400 -0.061 0.000 2.392 181 D HA 0.407 5.047 4.640 -0.000 0.000 0.228 181 D C -0.215 176.068 176.300 -0.029 0.000 1.074 181 D CA -0.136 53.834 54.000 -0.051 0.000 0.838 181 D CB 1.671 42.451 40.800 -0.032 0.000 1.067 181 D HN 0.303 nan 8.370 nan 0.000 0.511 182 V N 2.616 122.511 119.914 -0.031 0.000 2.470 182 V HA 0.059 4.178 4.120 -0.000 0.000 0.276 182 V C 0.387 176.501 176.094 0.033 0.000 1.040 182 V CA -0.070 62.249 62.300 0.032 0.000 1.008 182 V CB 1.142 32.992 31.823 0.045 0.000 0.990 182 V HN 0.402 nan 8.190 nan 0.000 0.477 183 D N 4.429 124.851 120.400 0.036 0.000 2.441 183 D HA 0.620 5.260 4.640 -0.000 0.000 0.231 183 D C -0.387 175.848 176.300 -0.108 0.000 1.073 183 D CA -0.124 53.867 54.000 -0.016 0.000 0.850 183 D CB 1.589 42.380 40.800 -0.016 0.000 1.062 183 D HN 0.689 nan 8.370 nan 0.000 0.524 184 A N 2.928 125.644 122.820 -0.173 0.000 2.356 184 A HA 0.710 5.030 4.320 -0.000 0.000 0.310 184 A C -0.470 177.018 177.584 -0.160 0.000 1.075 184 A CA -0.591 51.184 52.037 -0.437 0.000 0.746 184 A CB 1.553 20.174 19.000 -0.633 0.000 1.221 184 A HN 0.372 nan 8.150 nan 0.000 0.443 185 T N 2.291 116.740 114.554 -0.175 0.000 2.848 185 T HA 0.610 4.960 4.350 -0.000 0.000 0.285 185 T C -1.083 173.609 174.700 -0.013 0.000 0.995 185 T CA -0.082 61.896 62.100 -0.203 0.000 0.970 185 T CB 0.641 69.397 68.868 -0.187 0.000 0.976 185 T HN 0.743 nan 8.240 nan 0.000 0.441 186 W N 2.234 123.454 121.300 -0.134 0.000 2.587 186 W HA 0.692 5.352 4.660 -0.000 0.000 0.324 186 W C -0.420 175.961 176.519 -0.231 0.000 1.040 186 W CA -1.061 56.147 57.345 -0.229 0.000 1.222 186 W CB 0.902 30.173 29.460 -0.315 0.000 1.381 186 W HN 0.468 nan 8.180 nan 0.000 0.483 187 Q N 3.293 123.028 119.800 -0.107 0.000 2.314 187 Q HA 0.267 4.607 4.340 -0.000 0.000 0.259 187 Q C -1.287 174.652 176.000 -0.101 0.000 0.951 187 Q CA -0.622 55.138 55.803 -0.072 0.000 0.909 187 Q CB 0.991 29.711 28.738 -0.030 0.000 1.236 187 Q HN 0.747 nan 8.270 nan 0.000 0.444 188 W N 3.185 124.517 121.300 0.053 0.000 2.303 188 W HA 0.281 4.941 4.660 0.000 0.000 0.334 188 W C 0.566 176.971 176.519 -0.189 0.000 1.197 188 W CA -0.320 57.029 57.345 0.006 0.000 1.262 188 W CB 0.606 30.150 29.460 0.141 0.000 1.153 188 W HN 0.488 nan 8.180 nan 0.000 0.596 189 K N 3.166 123.551 120.400 -0.025 0.000 2.561 189 K HA -0.186 4.134 4.320 -0.000 0.000 0.280 189 K C 0.654 176.978 176.600 -0.459 0.000 0.975 189 K CA -0.116 56.050 56.287 -0.201 0.000 1.024 189 K CB 0.285 32.679 32.500 -0.176 0.000 0.883 189 K HN 0.582 nan 8.250 nan 0.000 0.496 190 N N 2.950 121.487 118.700 -0.271 0.000 2.353 190 N HA -0.069 4.671 4.740 -0.000 0.000 0.248 190 N C -1.151 174.156 175.510 -0.338 0.000 1.240 190 N CA 0.443 53.356 53.050 -0.229 0.000 0.862 190 N CB 0.225 38.669 38.487 -0.072 0.000 1.086 190 N HN 0.235 nan 8.380 nan 0.000 0.453 191 F N 0.419 120.428 119.950 0.098 0.000 2.450 191 F HA 0.195 4.722 4.527 -0.000 0.000 0.332 191 F C 1.713 177.551 175.800 0.064 0.000 1.093 191 F CA -0.815 57.242 58.000 0.095 0.000 1.003 191 F CB 1.685 40.747 39.000 0.103 0.000 1.151 191 F HN 0.526 nan 8.300 nan 0.000 0.474 192 S N 0.086 115.937 115.700 0.252 0.000 2.515 192 S HA 0.470 4.940 4.470 -0.000 0.000 0.231 192 S C 0.716 175.382 174.600 0.110 0.000 0.987 192 S CA 0.454 58.737 58.200 0.138 0.000 0.936 192 S CB -0.494 62.771 63.200 0.107 0.000 0.766 192 S HN 1.130 nan 8.310 nan 0.000 0.528 193 G N 0.069 108.946 108.800 0.129 0.000 2.327 193 G HA2 0.323 4.282 3.960 -0.000 0.000 0.291 193 G HA3 0.323 4.282 3.960 -0.000 0.000 0.291 193 G C -0.298 174.628 174.900 0.042 0.000 1.290 193 G CA -0.289 44.853 45.100 0.070 0.000 0.857 193 G HN 0.154 nan 8.290 nan 0.000 0.520 194 L N 0.482 121.705 121.223 0.000 0.000 2.083 194 L HA 0.042 4.382 4.340 -0.000 0.000 0.209 194 L C 2.862 179.702 176.870 -0.050 0.000 1.083 194 L CA 3.041 57.859 54.840 -0.036 0.000 0.752 194 L CB -0.658 41.376 42.059 -0.042 0.000 0.899 194 L HN 0.787 nan 8.230 nan 0.000 0.433 195 Q N -0.730 119.050 119.800 -0.034 0.000 2.084 195 Q HA -0.279 4.061 4.340 -0.000 0.000 0.202 195 Q C 2.202 178.160 176.000 -0.070 0.000 0.978 195 Q CA 2.112 57.886 55.803 -0.047 0.000 0.844 195 Q CB -0.158 28.563 28.738 -0.028 0.000 0.898 195 Q HN 0.666 nan 8.270 nan 0.000 0.426 196 E N -0.726 119.458 120.200 -0.027 0.000 2.106 196 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 196 E C 1.983 178.476 176.600 -0.177 0.000 0.984 196 E CA 1.167 57.559 56.400 -0.014 0.000 0.806 196 E CB 0.173 29.985 29.700 0.187 0.000 0.750 196 E HN 0.260 nan 8.360 nan 0.000 0.458 197 V N 1.190 120.947 119.914 -0.261 0.000 2.287 197 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 197 V C 2.415 178.374 176.094 -0.224 0.000 1.053 197 V CA 2.038 64.065 62.300 -0.456 0.000 1.027 197 V CB -0.526 31.112 31.823 -0.309 0.000 0.646 197 V HN 0.268 nan 8.190 nan 0.000 0.447 198 R N 0.745 121.155 120.500 -0.150 0.000 2.105 198 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 198 R C 2.514 178.715 176.300 -0.165 0.000 1.135 198 R CA 1.695 57.729 56.100 -0.110 0.000 0.967 198 R CB -0.571 29.677 30.300 -0.088 0.000 0.861 198 R HN 0.720 nan 8.270 nan 0.000 0.442 199 S N -0.085 115.464 115.700 -0.251 0.000 2.474 199 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 199 S C 1.183 175.470 174.600 -0.520 0.000 0.997 199 S CA 0.858 58.840 58.200 -0.362 0.000 0.949 199 S CB -0.125 62.826 63.200 -0.415 0.000 0.766 199 S HN 0.382 nan 8.310 nan 0.000 0.517 200 H N -0.035 118.877 119.070 -0.263 0.000 2.592 200 H HA 0.418 4.974 4.556 -0.000 0.000 0.279 200 H C 1.688 176.684 175.328 -0.553 0.000 1.089 200 H CA -0.139 55.669 56.048 -0.399 0.000 1.150 200 H CB 0.214 29.641 29.762 -0.558 0.000 1.575 200 H HN 0.234 nan 8.280 nan 0.000 0.547 201 V N 2.017 121.807 119.914 -0.207 0.000 2.250 201 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 201 V C -0.411 175.649 176.094 -0.058 0.000 1.060 201 V CA 2.177 64.456 62.300 -0.036 0.000 1.030 201 V CB -1.001 30.841 31.823 0.031 0.000 0.643 201 V HN 0.341 nan 8.190 nan 0.000 0.445 202 P HA -0.172 nan 4.420 nan 0.000 0.217 202 P C 1.426 178.724 177.300 -0.003 0.000 1.148 202 P CA 1.414 64.512 63.100 -0.003 0.000 0.828 202 P CB -0.107 31.591 31.700 -0.003 0.000 0.783 203 K N -2.172 118.149 120.400 -0.131 0.000 2.365 203 K HA -0.046 4.274 4.320 -0.000 0.000 0.199 203 K C 1.622 178.287 176.600 0.109 0.000 1.045 203 K CA 0.906 57.171 56.287 -0.036 0.000 0.962 203 K CB -0.410 32.050 32.500 -0.068 0.000 0.759 203 K HN 0.158 nan 8.250 nan 0.000 0.469 204 F N 1.971 122.013 119.950 0.154 0.000 2.074 204 F HA -0.129 4.398 4.527 -0.000 0.000 0.293 204 F C 1.988 177.997 175.800 0.348 0.000 1.116 204 F CA 1.124 59.271 58.000 0.244 0.000 1.212 204 F CB -0.665 38.350 39.000 0.026 0.000 0.998 204 F HN -0.035 nan 8.300 nan 0.000 0.471 205 D N 0.174 120.816 120.400 0.403 0.000 2.149 205 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 205 D C 2.309 178.849 176.300 0.399 0.000 0.990 205 D CA 1.425 55.645 54.000 0.366 0.000 0.839 205 D CB -0.645 40.292 40.800 0.228 0.000 0.948 205 D HN 0.215 nan 8.370 nan 0.000 0.460 206 A N 0.071 123.060 122.820 0.280 0.000 1.933 206 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 206 A C 2.347 180.023 177.584 0.153 0.000 1.175 206 A CA 2.023 54.175 52.037 0.192 0.000 0.628 206 A CB -0.749 18.328 19.000 0.128 0.000 0.814 206 A HN 0.227 nan 8.150 nan 0.000 0.444 207 T N -1.938 112.753 114.554 0.228 0.000 2.896 207 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 207 T C 1.466 176.068 174.700 -0.165 0.000 1.050 207 T CA 1.184 63.294 62.100 0.016 0.000 1.140 207 T CB -0.306 68.654 68.868 0.153 0.000 0.877 207 T HN 0.766 nan 8.240 nan 0.000 0.457 208 W N 2.419 123.773 121.300 0.091 0.000 2.355 208 W HA -0.070 4.590 4.660 0.000 0.000 0.309 208 W C 2.457 178.958 176.519 -0.031 0.000 1.206 208 W CA 1.234 58.670 57.345 0.151 0.000 1.284 208 W CB -0.524 29.204 29.460 0.446 0.000 1.145 208 W HN 0.211 nan 8.180 nan 0.000 0.502 209 A N 0.061 122.907 122.820 0.043 0.000 1.877 209 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 209 A C 1.925 179.313 177.584 -0.327 0.000 1.186 209 A CA 2.526 54.409 52.037 -0.256 0.000 0.620 209 A CB -1.451 17.587 19.000 0.063 0.000 0.822 209 A HN 0.337 nan 8.150 nan 0.000 0.443 210 T N 0.343 114.754 114.554 -0.237 0.000 2.684 210 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 210 T C 2.218 176.708 174.700 -0.349 0.000 1.036 210 T CA 1.750 63.699 62.100 -0.253 0.000 1.148 210 T CB -0.503 68.232 68.868 -0.222 0.000 0.863 210 T HN 0.616 nan 8.240 nan 0.000 0.436 211 A N 1.347 123.841 122.820 -0.542 0.000 1.940 211 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 211 A C 2.301 179.661 177.584 -0.373 0.000 1.176 211 A CA 1.792 53.495 52.037 -0.557 0.000 0.631 211 A CB -0.550 17.819 19.000 -1.053 0.000 0.814 211 A HN 0.407 nan 8.150 nan 0.000 0.446 212 R N -0.369 119.835 120.500 -0.494 0.000 2.062 212 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 212 R C 2.300 178.450 176.300 -0.250 0.000 1.128 212 R CA 1.562 57.421 56.100 -0.402 0.000 0.960 212 R CB -0.266 29.625 30.300 -0.682 0.000 0.855 212 R HN 0.767 nan 8.270 nan 0.000 0.432 213 E N -0.084 119.962 120.200 -0.255 0.000 2.077 213 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 213 E C 1.704 178.240 176.600 -0.107 0.000 0.989 213 E CA 1.451 57.758 56.400 -0.154 0.000 0.800 213 E CB 0.082 29.699 29.700 -0.137 0.000 0.746 213 E HN 0.193 nan 8.360 nan 0.000 0.452 214 V N 0.971 120.812 119.914 -0.123 0.000 2.548 214 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 214 V C 2.341 178.412 176.094 -0.037 0.000 1.055 214 V CA 1.971 64.224 62.300 -0.079 0.000 1.065 214 V CB -0.517 31.249 31.823 -0.095 0.000 0.681 214 V HN 0.387 nan 8.190 nan 0.000 0.462 215 T N 0.477 115.016 114.554 -0.025 0.000 2.674 215 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 215 T C 1.880 176.603 174.700 0.037 0.000 1.039 215 T CA 1.402 63.523 62.100 0.035 0.000 1.150 215 T CB -0.285 68.626 68.868 0.072 0.000 0.864 215 T HN 0.140 nan 8.240 nan 0.000 0.427 216 L N 1.139 122.362 121.223 0.000 0.000 2.056 216 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 216 L C 2.370 179.286 176.870 0.077 0.000 1.078 216 L CA 1.670 56.530 54.840 0.034 0.000 0.749 216 L CB -0.877 41.174 42.059 -0.013 0.000 0.901 216 L HN 0.213 nan 8.230 nan 0.000 0.433 217 K N -1.285 119.131 120.400 0.026 0.000 2.057 217 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 217 K C 1.891 178.504 176.600 0.022 0.000 1.050 217 K CA 1.678 57.976 56.287 0.018 0.000 0.935 217 K CB 0.041 32.535 32.500 -0.011 0.000 0.715 217 K HN 0.250 nan 8.250 nan 0.000 0.439 218 T N 0.688 115.254 114.554 0.020 0.000 2.777 218 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 218 T C 1.369 176.081 174.700 0.019 0.000 1.040 218 T CA 1.277 63.378 62.100 0.001 0.000 1.141 218 T CB -0.373 68.483 68.868 -0.021 0.000 0.868 218 T HN 0.274 nan 8.240 nan 0.000 0.444 219 F N 2.296 122.209 119.950 -0.062 0.000 2.095 219 F HA -0.065 4.462 4.527 0.000 0.000 0.298 219 F C 2.452 178.226 175.800 -0.044 0.000 1.104 219 F CA 1.246 59.212 58.000 -0.057 0.000 1.232 219 F CB -0.551 38.418 39.000 -0.051 0.000 0.987 219 F HN 0.142 nan 8.300 nan 0.000 0.475 220 A N -0.496 122.351 122.820 0.046 0.000 1.968 220 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 220 A C 2.059 179.587 177.584 -0.092 0.000 1.169 220 A CA 1.755 53.773 52.037 -0.033 0.000 0.638 220 A CB -0.579 18.456 19.000 0.059 0.000 0.812 220 A HN 0.581 nan 8.150 nan 0.000 0.446 221 E N -0.748 119.412 120.200 -0.068 0.000 2.389 221 E HA 0.004 4.354 4.350 -0.000 0.000 0.199 221 E C -0.413 176.145 176.600 -0.070 0.000 0.978 221 E CA -0.147 56.219 56.400 -0.056 0.000 0.912 221 E CB 0.139 29.821 29.700 -0.030 0.000 0.907 221 E HN 0.483 nan 8.360 nan 0.000 0.494 222 D N 1.749 122.092 120.400 -0.095 0.000 2.358 222 D HA -0.029 4.611 4.640 -0.000 0.000 0.258 222 D C -0.262 175.978 176.300 -0.099 0.000 1.223 222 D CA -0.046 53.904 54.000 -0.084 0.000 0.886 222 D CB 0.356 41.105 40.800 -0.085 0.000 1.120 222 D HN -0.155 nan 8.370 nan 0.000 0.482 223 N N 3.000 121.670 118.700 -0.051 0.000 2.466 223 N HA -0.041 4.699 4.740 -0.000 0.000 0.263 223 N C -0.944 174.552 175.510 -0.024 0.000 1.178 223 N CA 0.002 53.035 53.050 -0.029 0.000 0.983 223 N CB 0.087 38.584 38.487 0.017 0.000 1.331 223 N HN 0.201 nan 8.380 nan 0.000 0.500 224 S N 2.620 118.284 115.700 -0.060 0.000 2.510 224 S HA 0.305 4.775 4.470 -0.000 0.000 0.279 224 S C 1.288 175.869 174.600 -0.032 0.000 1.284 224 S CA -0.250 57.913 58.200 -0.061 0.000 1.059 224 S CB 0.527 63.664 63.200 -0.105 0.000 0.901 224 S HN 0.563 nan 8.310 nan 0.000 0.491 225 A N 4.151 126.940 122.820 -0.053 0.000 2.067 225 A HA 0.364 4.684 4.320 -0.000 0.000 0.217 225 A C 0.867 178.430 177.584 -0.036 0.000 1.156 225 A CA 0.777 52.744 52.037 -0.116 0.000 0.683 225 A CB -0.472 18.425 19.000 -0.171 0.000 0.808 225 A HN 1.611 nan 8.150 nan 0.000 0.455 226 S N -4.258 111.447 115.700 0.009 0.000 2.688 226 S HA 0.215 4.685 4.470 -0.000 0.000 0.269 226 S C 0.343 174.920 174.600 -0.039 0.000 1.060 226 S CA -0.058 58.163 58.200 0.036 0.000 0.844 226 S CB 0.310 63.589 63.200 0.133 0.000 1.095 226 S HN 0.318 nan 8.310 nan 0.000 0.466 227 V N 1.617 121.479 119.914 -0.087 0.000 2.343 227 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 227 V C 2.761 178.831 176.094 -0.040 0.000 1.051 227 V CA 2.569 64.833 62.300 -0.060 0.000 1.036 227 V CB -1.307 30.470 31.823 -0.077 0.000 0.654 227 V HN 0.871 nan 8.190 nan 0.000 0.451 228 Q N 0.462 120.242 119.800 -0.034 0.000 2.062 228 Q HA -0.227 4.113 4.340 -0.000 0.000 0.209 228 Q C 2.327 178.331 176.000 0.006 0.000 0.996 228 Q CA 2.469 58.267 55.803 -0.008 0.000 0.859 228 Q CB -0.744 27.991 28.738 -0.005 0.000 0.920 228 Q HN 0.665 nan 8.270 nan 0.000 0.415 229 A N -0.602 122.213 122.820 -0.009 0.000 1.929 229 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 229 A C 2.224 179.818 177.584 0.016 0.000 1.176 229 A CA 1.737 53.772 52.037 -0.003 0.000 0.628 229 A CB -0.697 18.283 19.000 -0.034 0.000 0.816 229 A HN 0.378 nan 8.150 nan 0.000 0.444 230 T N 0.677 115.218 114.554 -0.022 0.000 2.812 230 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 230 T C 2.026 176.668 174.700 -0.097 0.000 1.042 230 T CA 1.706 63.777 62.100 -0.048 0.000 1.140 230 T CB -0.351 68.484 68.868 -0.055 0.000 0.870 230 T HN 0.719 nan 8.240 nan 0.000 0.445 231 M N -0.281 119.244 119.600 -0.124 0.000 2.254 231 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 231 M C 2.207 178.363 176.300 -0.239 0.000 1.066 231 M CA 1.574 56.679 55.300 -0.325 0.000 1.123 231 M CB -0.826 31.612 32.600 -0.270 0.000 1.388 231 M HN 0.184 nan 8.290 nan 0.000 0.425 232 Y N 2.034 122.245 120.300 -0.148 0.000 2.224 232 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 232 Y C 2.076 177.928 175.900 -0.080 0.000 1.146 232 Y CA 1.966 60.017 58.100 -0.081 0.000 1.182 232 Y CB -0.153 38.278 38.460 -0.049 0.000 0.983 232 Y HN 0.252 nan 8.280 nan 0.000 0.524 233 K N -0.513 119.873 120.400 -0.023 0.000 2.097 233 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 233 K C 2.074 178.589 176.600 -0.143 0.000 1.049 233 K CA 1.859 58.107 56.287 -0.066 0.000 0.933 233 K CB -0.225 32.264 32.500 -0.019 0.000 0.717 233 K HN 0.398 nan 8.250 nan 0.000 0.442 234 M N 0.381 119.868 119.600 -0.189 0.000 2.086 234 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 234 M C 2.466 178.716 176.300 -0.084 0.000 1.067 234 M CA 1.669 56.869 55.300 -0.167 0.000 1.116 234 M CB -0.342 32.046 32.600 -0.353 0.000 1.348 234 M HN 0.212 nan 8.290 nan 0.000 0.407 235 A N -0.121 122.635 122.820 -0.107 0.000 1.902 235 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 235 A C 1.960 179.437 177.584 -0.179 0.000 1.181 235 A CA 1.942 53.963 52.037 -0.026 0.000 0.623 235 A CB -0.811 18.166 19.000 -0.038 0.000 0.818 235 A HN 0.546 nan 8.150 nan 0.000 0.443 236 E N -0.415 119.583 120.200 -0.336 0.000 2.097 236 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 236 E C 2.211 178.713 176.600 -0.164 0.000 1.000 236 E CA 1.684 57.904 56.400 -0.300 0.000 0.804 236 E CB -0.134 29.360 29.700 -0.342 0.000 0.740 236 E HN 0.772 nan 8.360 nan 0.000 0.454 237 Q N -0.135 119.584 119.800 -0.135 0.000 2.079 237 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 237 Q C 2.302 178.234 176.000 -0.113 0.000 0.974 237 Q CA 1.234 56.975 55.803 -0.103 0.000 0.840 237 Q CB -0.001 28.684 28.738 -0.088 0.000 0.898 237 Q HN 0.386 nan 8.270 nan 0.000 0.430 238 I N 0.517 121.013 120.570 -0.123 0.000 2.226 238 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 238 I C 2.064 178.083 176.117 -0.163 0.000 1.100 238 I CA 1.034 62.235 61.300 -0.165 0.000 1.374 238 I CB -0.164 37.728 38.000 -0.180 0.000 1.057 238 I HN 0.203 nan 8.210 nan 0.000 0.413 239 L N 0.412 121.554 121.223 -0.135 0.000 2.131 239 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 239 L C 2.665 179.473 176.870 -0.103 0.000 1.092 239 L CA 1.223 55.990 54.840 -0.122 0.000 0.759 239 L CB -0.550 41.445 42.059 -0.106 0.000 0.903 239 L HN 0.251 nan 8.230 nan 0.000 0.435 240 A N -0.382 122.381 122.820 -0.095 0.000 2.119 240 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 240 A C 2.143 179.685 177.584 -0.070 0.000 1.152 240 A CA 0.836 52.830 52.037 -0.071 0.000 0.708 240 A CB -0.238 18.726 19.000 -0.061 0.000 0.805 240 A HN 0.360 nan 8.150 nan 0.000 0.460 241 R N -1.576 118.869 120.500 -0.092 0.000 2.397 241 R HA 0.150 4.490 4.340 -0.000 0.000 0.241 241 R C -0.131 176.116 176.300 -0.088 0.000 0.914 241 R CA 0.139 56.188 56.100 -0.085 0.000 1.071 241 R CB 0.411 30.651 30.300 -0.100 0.000 1.116 241 R HN 0.370 nan 8.270 nan 0.000 0.524 242 Q N 0.676 120.412 119.800 -0.105 0.000 2.483 242 Q HA 0.094 4.434 4.340 -0.000 0.000 0.245 242 Q C -0.208 175.740 176.000 -0.086 0.000 0.902 242 Q CA -0.129 55.618 55.803 -0.094 0.000 0.767 242 Q CB 1.349 29.991 28.738 -0.160 0.000 1.341 242 Q HN -0.045 nan 8.270 nan 0.000 0.453 243 Q N 2.941 122.717 119.800 -0.039 0.000 2.364 243 Q HA -0.051 4.289 4.340 -0.000 0.000 0.207 243 Q C 0.467 176.453 176.000 -0.023 0.000 0.970 243 Q CA 0.701 56.486 55.803 -0.031 0.000 0.888 243 Q CB 0.438 29.171 28.738 -0.007 0.000 0.951 243 Q HN 0.603 nan 8.270 nan 0.000 0.469 244 L N 0.657 121.882 121.223 0.003 0.000 2.554 244 L HA 0.064 4.404 4.340 -0.000 0.000 0.226 244 L C 0.208 177.082 176.870 0.006 0.000 1.137 244 L CA 0.491 55.372 54.840 0.068 0.000 0.863 244 L CB 0.052 42.244 42.059 0.222 0.000 0.985 244 L HN 0.080 nan 8.230 nan 0.000 0.451 245 I N -0.365 120.096 120.570 -0.181 0.000 2.395 245 I HA 0.071 4.241 4.170 -0.000 0.000 0.289 245 I C 1.414 177.448 176.117 -0.138 0.000 1.023 245 I CA 0.240 61.373 61.300 -0.278 0.000 1.350 245 I CB 1.000 38.787 38.000 -0.354 0.000 1.409 245 I HN 0.215 nan 8.210 nan 0.000 0.507 246 E N 2.816 122.952 120.200 -0.106 0.000 2.127 246 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 246 E C 0.123 176.691 176.600 -0.054 0.000 0.964 246 E CA 0.714 57.077 56.400 -0.063 0.000 0.832 246 E CB 0.485 30.159 29.700 -0.043 0.000 0.790 246 E HN 0.801 nan 8.360 nan 0.000 0.465 247 T N -1.908 112.614 114.554 -0.054 0.000 2.883 247 T HA 0.614 4.964 4.350 -0.000 0.000 0.296 247 T C -0.647 174.039 174.700 -0.022 0.000 1.117 247 T CA -0.908 61.173 62.100 -0.032 0.000 1.006 247 T CB 2.221 71.080 68.868 -0.014 0.000 1.191 247 T HN -0.172 nan 8.240 nan 0.000 0.508 248 V N 1.217 121.130 119.914 -0.001 0.000 2.638 248 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 248 V C -0.466 175.655 176.094 0.045 0.000 1.052 248 V CA -0.726 61.591 62.300 0.029 0.000 0.885 248 V CB 1.562 33.407 31.823 0.036 0.000 0.999 248 V HN 1.086 nan 8.190 nan 0.000 0.424 249 E N 3.399 123.599 120.200 -0.000 0.000 2.199 249 E HA 0.598 4.948 4.350 -0.000 0.000 0.269 249 E C -2.014 174.551 176.600 -0.060 0.000 0.899 249 E CA -0.537 55.871 56.400 0.015 0.000 0.772 249 E CB 1.807 31.496 29.700 -0.018 0.000 1.155 249 E HN 0.612 nan 8.360 nan 0.000 0.408 250 Y N 1.476 121.794 120.300 0.029 0.000 2.446 250 Y HA 0.395 4.945 4.550 -0.000 0.000 0.345 250 Y C -0.240 175.670 175.900 0.015 0.000 0.984 250 Y CA -0.632 57.484 58.100 0.027 0.000 1.058 250 Y CB 2.529 41.005 38.460 0.026 0.000 1.220 250 Y HN 0.415 nan 8.280 nan 0.000 0.455 251 S N 3.848 119.635 115.700 0.146 0.000 2.756 251 S HA 0.628 5.098 4.470 -0.000 0.000 0.303 251 S C -2.015 172.637 174.600 0.085 0.000 1.135 251 S CA -0.451 57.799 58.200 0.084 0.000 1.066 251 S CB 0.099 63.316 63.200 0.028 0.000 1.008 251 S HN 0.461 nan 8.310 nan 0.000 0.482 252 L N 7.293 128.557 121.223 0.069 0.000 2.372 252 L HA 0.641 4.981 4.340 -0.000 0.000 0.274 252 L C -2.290 174.577 176.870 -0.005 0.000 0.988 252 L CA -1.930 52.936 54.840 0.044 0.000 0.833 252 L CB 1.992 44.083 42.059 0.053 0.000 1.236 252 L HN 0.447 nan 8.230 nan 0.000 0.410 253 P HA 0.157 nan 4.420 nan 0.000 0.278 253 P C -0.813 176.428 177.300 -0.099 0.000 1.238 253 P CA -0.484 62.576 63.100 -0.067 0.000 0.794 253 P CB 1.009 32.668 31.700 -0.069 0.000 0.955 254 N N 2.464 121.058 118.700 -0.176 0.000 2.485 254 N HA 0.111 4.851 4.740 -0.000 0.000 0.243 254 N C -0.695 174.526 175.510 -0.482 0.000 0.987 254 N CA -0.268 52.632 53.050 -0.250 0.000 0.940 254 N CB 0.096 38.449 38.487 -0.224 0.000 1.122 254 N HN 0.158 nan 8.380 nan 0.000 0.509 255 K N 3.639 123.897 120.400 -0.237 0.000 2.219 255 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 255 K C -0.314 176.265 176.600 -0.034 0.000 1.104 255 K CA -0.575 55.606 56.287 -0.177 0.000 0.925 255 K CB 0.362 32.856 32.500 -0.011 0.000 1.261 255 K HN 0.485 nan 8.250 nan 0.000 0.445 256 H N 1.941 121.029 119.070 0.029 0.000 2.732 256 H HA 0.027 4.583 4.556 -0.000 0.000 0.351 256 H C -0.528 174.814 175.328 0.023 0.000 1.090 256 H CA 0.317 56.424 56.048 0.098 0.000 1.431 256 H CB 0.330 30.128 29.762 0.060 0.000 1.447 256 H HN 0.368 nan 8.280 nan 0.000 0.582 257 Y N 2.270 122.689 120.300 0.198 0.000 2.328 257 Y HA 0.175 4.725 4.550 -0.000 0.000 0.333 257 Y C -0.349 175.866 175.900 0.525 0.000 0.958 257 Y CA -0.659 57.565 58.100 0.206 0.000 1.167 257 Y CB 0.573 39.071 38.460 0.063 0.000 1.151 257 Y HN 0.372 nan 8.280 nan 0.000 0.470 258 F N 1.961 122.128 119.950 0.362 0.000 2.399 258 F HA 0.328 4.855 4.527 -0.000 0.000 0.334 258 F C 0.843 176.811 175.800 0.280 0.000 1.097 258 F CA -1.785 56.390 58.000 0.291 0.000 1.076 258 F CB 0.892 39.977 39.000 0.141 0.000 1.162 258 F HN 0.466 nan 8.300 nan 0.000 0.495 259 E N 2.478 122.853 120.200 0.292 0.000 2.422 259 E HA 0.211 4.560 4.350 -0.000 0.000 0.260 259 E C -0.661 175.922 176.600 -0.028 0.000 1.108 259 E CA 0.075 56.395 56.400 -0.134 0.000 0.943 259 E CB 0.920 30.549 29.700 -0.118 0.000 0.961 259 E HN 0.367 nan 8.360 nan 0.000 0.443 260 I N 2.043 122.545 120.570 -0.113 0.000 2.411 260 I HA 0.092 4.261 4.170 -0.000 0.000 0.284 260 I C -0.263 175.864 176.117 0.017 0.000 1.012 260 I CA -0.707 60.599 61.300 0.011 0.000 1.119 260 I CB 1.287 39.308 38.000 0.034 0.000 1.261 260 I HN 0.324 nan 8.210 nan 0.000 0.448 261 D N 7.260 127.708 120.400 0.081 0.000 2.358 261 D HA 0.171 4.811 4.640 -0.000 0.000 0.258 261 D C 0.310 176.731 176.300 0.203 0.000 1.223 261 D CA 0.307 54.372 54.000 0.109 0.000 0.886 261 D CB 1.207 42.087 40.800 0.132 0.000 1.120 261 D HN 0.499 nan 8.370 nan 0.000 0.482 262 L N 2.932 124.169 121.223 0.024 0.000 2.857 262 L HA 0.018 4.358 4.340 -0.000 0.000 0.249 262 L C 2.092 178.712 176.870 -0.416 0.000 1.172 262 L CA -0.115 54.575 54.840 -0.249 0.000 0.980 262 L CB 0.192 42.112 42.059 -0.232 0.000 1.299 262 L HN 0.320 nan 8.230 nan 0.000 0.535 263 S N -0.034 115.594 115.700 -0.120 0.000 2.474 263 S HA -0.168 4.301 4.470 -0.000 0.000 0.235 263 S C 1.716 176.276 174.600 -0.067 0.000 0.997 263 S CA 0.322 58.471 58.200 -0.084 0.000 0.949 263 S CB -0.492 62.713 63.200 0.007 0.000 0.766 263 S HN 0.704 nan 8.310 nan 0.000 0.517 264 W N 1.709 123.038 121.300 0.048 0.000 2.468 264 W HA 0.109 4.769 4.660 -0.000 0.000 0.262 264 W C 0.604 177.170 176.519 0.077 0.000 1.241 264 W CA 0.474 57.849 57.345 0.050 0.000 1.232 264 W CB -1.046 28.443 29.460 0.048 0.000 1.124 264 W HN 0.477 nan 8.180 nan 0.000 0.597 265 H N 1.903 120.474 119.070 -0.831 0.000 2.661 265 H HA 0.247 4.803 4.556 -0.000 0.000 0.290 265 H C 0.613 175.724 175.328 -0.362 0.000 1.082 265 H CA -0.577 55.038 56.048 -0.721 0.000 1.234 265 H CB 0.118 29.155 29.762 -1.207 0.000 1.387 265 H HN -0.012 nan 8.280 nan 0.000 0.476 266 K N 3.705 123.820 120.400 -0.475 0.000 3.016 266 K HA -0.234 4.085 4.320 -0.000 0.000 0.262 266 K C 0.887 177.373 176.600 -0.189 0.000 1.043 266 K CA 0.765 56.850 56.287 -0.337 0.000 0.761 266 K CB -1.528 30.716 32.500 -0.426 0.000 1.230 266 K HN 1.112 nan 8.250 nan 0.000 0.485 267 G N -0.009 108.703 108.800 -0.147 0.000 2.225 267 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 267 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 267 G C 0.044 174.889 174.900 -0.090 0.000 1.024 267 G CA 0.172 45.218 45.100 -0.090 0.000 0.784 267 G HN 0.213 nan 8.290 nan 0.000 0.507 268 L N 0.387 121.536 121.223 -0.123 0.000 2.499 268 L HA 0.295 4.635 4.340 -0.000 0.000 0.273 268 L C 0.515 177.339 176.870 -0.076 0.000 1.195 268 L CA 0.299 55.084 54.840 -0.092 0.000 0.882 268 L CB 0.763 42.760 42.059 -0.103 0.000 1.133 268 L HN 0.276 nan 8.230 nan 0.000 0.483 269 Q N 3.945 123.715 119.800 -0.049 0.000 2.368 269 Q HA 0.243 4.583 4.340 -0.000 0.000 0.256 269 Q C -0.188 175.791 176.000 -0.034 0.000 0.980 269 Q CA 0.034 55.816 55.803 -0.034 0.000 0.887 269 Q CB 0.914 29.640 28.738 -0.020 0.000 1.221 269 Q HN 0.531 nan 8.270 nan 0.000 0.458 270 N N 1.040 119.714 118.700 -0.044 0.000 2.387 270 N HA 0.028 4.768 4.740 -0.000 0.000 0.259 270 N C -1.172 174.282 175.510 -0.093 0.000 1.369 270 N CA 0.063 53.073 53.050 -0.066 0.000 0.867 270 N CB 0.850 39.289 38.487 -0.080 0.000 1.341 270 N HN 0.499 nan 8.380 nan 0.000 0.495 271 T N -4.138 110.387 114.554 -0.047 0.000 2.916 271 T HA 0.775 5.125 4.350 -0.000 0.000 0.292 271 T C 0.956 175.664 174.700 0.014 0.000 1.064 271 T CA -0.108 61.971 62.100 -0.035 0.000 1.011 271 T CB 1.631 70.494 68.868 -0.009 0.000 1.152 271 T HN 0.219 nan 8.240 nan 0.000 0.510 272 G N 2.047 110.878 108.800 0.051 0.000 2.611 272 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.301 272 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.301 272 G C 0.900 175.856 174.900 0.092 0.000 1.233 272 G CA 0.458 45.611 45.100 0.087 0.000 0.993 272 G HN 0.857 nan 8.290 nan 0.000 0.553 273 K N 1.289 121.732 120.400 0.072 0.000 2.360 273 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 273 K C 1.955 178.592 176.600 0.061 0.000 1.046 273 K CA 1.657 57.985 56.287 0.068 0.000 0.940 273 K CB -0.404 32.122 32.500 0.043 0.000 0.748 273 K HN 0.577 nan 8.250 nan 0.000 0.465 274 N N 0.198 118.924 118.700 0.044 0.000 2.236 274 N HA 0.072 4.811 4.740 -0.000 0.000 0.196 274 N C -0.207 175.319 175.510 0.028 0.000 1.114 274 N CA -0.209 52.860 53.050 0.031 0.000 0.859 274 N CB 0.589 39.082 38.487 0.010 0.000 0.982 274 N HN 0.026 nan 8.380 nan 0.000 0.493 275 A N 0.994 123.838 122.820 0.039 0.000 2.484 275 A HA 0.079 4.399 4.320 -0.000 0.000 0.268 275 A C 0.640 178.300 177.584 0.127 0.000 1.114 275 A CA 0.277 52.299 52.037 -0.024 0.000 0.780 275 A CB 0.177 19.155 19.000 -0.037 0.000 1.061 275 A HN 0.339 nan 8.150 nan 0.000 0.505 276 E N 1.623 121.869 120.200 0.077 0.000 2.399 276 E HA 0.133 4.483 4.350 -0.000 0.000 0.206 276 E C -0.572 176.185 176.600 0.261 0.000 0.812 276 E CA 0.101 56.619 56.400 0.197 0.000 1.138 276 E CB 0.725 30.491 29.700 0.110 0.000 1.140 276 E HN 0.478 nan 8.360 nan 0.000 0.536 277 V N 2.435 122.406 119.914 0.095 0.000 2.398 277 V HA 0.355 4.475 4.120 -0.000 0.000 0.286 277 V C -0.884 175.238 176.094 0.048 0.000 1.026 277 V CA -0.366 62.021 62.300 0.144 0.000 0.868 277 V CB 0.627 32.491 31.823 0.068 0.000 0.982 277 V HN 0.032 nan 8.190 nan 0.000 0.443 278 F N 2.003 122.036 119.950 0.139 0.000 2.579 278 F HA 0.800 5.327 4.527 -0.000 0.000 0.324 278 F C 0.377 176.262 175.800 0.143 0.000 1.058 278 F CA -0.949 57.158 58.000 0.179 0.000 0.944 278 F CB 1.928 41.087 39.000 0.264 0.000 1.245 278 F HN 0.472 nan 8.300 nan 0.000 0.477 279 A N 2.830 125.831 122.820 0.302 0.000 2.256 279 A HA 0.701 5.021 4.320 -0.000 0.000 0.317 279 A C -2.768 174.784 177.584 -0.053 0.000 1.318 279 A CA -1.753 50.355 52.037 0.118 0.000 0.894 279 A CB -0.063 18.994 19.000 0.095 0.000 1.165 279 A HN 0.349 nan 8.150 nan 0.000 0.525 280 P HA 0.137 nan 4.420 nan 0.000 0.267 280 P C -0.722 176.297 177.300 -0.469 0.000 1.205 280 P CA 0.151 62.823 63.100 -0.713 0.000 0.765 280 P CB 0.588 31.862 31.700 -0.709 0.000 0.828 281 Q N 1.910 121.392 119.800 -0.531 0.000 2.331 281 Q HA 0.211 4.551 4.340 -0.000 0.000 0.257 281 Q C 0.894 176.725 176.000 -0.282 0.000 0.957 281 Q CA -0.074 55.475 55.803 -0.424 0.000 0.923 281 Q CB 1.317 29.689 28.738 -0.609 0.000 1.212 281 Q HN 0.385 nan 8.270 nan 0.000 0.443 282 S N 2.129 117.712 115.700 -0.195 0.000 2.368 282 S HA -0.123 4.346 4.470 -0.000 0.000 0.224 282 S C 0.336 174.874 174.600 -0.104 0.000 1.029 282 S CA 1.535 59.654 58.200 -0.135 0.000 0.988 282 S CB 0.103 63.246 63.200 -0.094 0.000 0.838 282 S HN 0.803 nan 8.310 nan 0.000 0.462 283 D N -0.854 119.492 120.400 -0.090 0.000 2.609 283 D HA 0.537 5.177 4.640 -0.000 0.000 0.239 283 D C -3.171 173.113 176.300 -0.026 0.000 1.229 283 D CA -1.642 52.330 54.000 -0.048 0.000 0.808 283 D CB 0.314 41.096 40.800 -0.030 0.000 1.448 283 D HN -0.136 nan 8.370 nan 0.000 0.433 284 P HA 0.298 nan 4.420 nan 0.000 0.275 284 P C -0.958 176.386 177.300 0.073 0.000 1.270 284 P CA -0.690 62.437 63.100 0.044 0.000 0.791 284 P CB 0.313 32.056 31.700 0.073 0.000 1.089 285 N N -1.681 117.041 118.700 0.037 0.000 2.235 285 N HA 0.352 5.092 4.740 -0.000 0.000 0.293 285 N C -0.255 175.257 175.510 0.004 0.000 1.083 285 N CA -0.780 52.239 53.050 -0.051 0.000 0.801 285 N CB 1.500 39.894 38.487 -0.155 0.000 1.559 285 N HN 0.459 nan 8.380 nan 0.000 0.472 286 G N 0.155 108.954 108.800 -0.002 0.000 2.554 286 G HA2 0.351 4.311 3.960 -0.000 0.000 0.238 286 G HA3 0.351 4.311 3.960 -0.000 0.000 0.238 286 G C -0.682 174.186 174.900 -0.054 0.000 1.259 286 G CA -0.172 44.931 45.100 0.004 0.000 0.843 286 G HN 0.525 nan 8.290 nan 0.000 0.582 287 L N 2.650 123.854 121.223 -0.031 0.000 2.406 287 L HA 0.574 4.914 4.340 -0.000 0.000 0.272 287 L C -1.100 175.758 176.870 -0.020 0.000 0.980 287 L CA -0.931 53.892 54.840 -0.028 0.000 0.831 287 L CB 1.700 43.748 42.059 -0.019 0.000 1.253 287 L HN 0.318 nan 8.230 nan 0.000 0.406 288 I N 4.540 125.101 120.570 -0.015 0.000 2.436 288 I HA 0.517 4.687 4.170 -0.000 0.000 0.289 288 I C -0.348 175.784 176.117 0.026 0.000 1.010 288 I CA -0.601 60.696 61.300 -0.005 0.000 1.098 288 I CB 1.568 39.555 38.000 -0.023 0.000 1.266 288 I HN 0.622 nan 8.210 nan 0.000 0.434 289 K N 4.231 124.651 120.400 0.034 0.000 2.426 289 K HA 0.751 5.070 4.320 -0.000 0.000 0.251 289 K C -1.484 175.158 176.600 0.071 0.000 0.941 289 K CA -0.567 55.755 56.287 0.058 0.000 0.808 289 K CB 2.962 35.486 32.500 0.040 0.000 1.265 289 K HN 0.592 nan 8.250 nan 0.000 0.432 290 C N 1.249 120.612 119.300 0.105 0.000 2.782 290 C HA 0.518 4.978 4.460 -0.000 0.000 0.328 290 C C -1.003 174.059 174.990 0.119 0.000 1.145 290 C CA -0.139 58.951 59.018 0.120 0.000 1.358 290 C CB 1.555 29.392 27.740 0.162 0.000 1.841 290 C HN 0.832 nan 8.230 nan 0.000 0.477 291 T N 4.510 119.121 114.554 0.094 0.000 2.786 291 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 291 T C -0.569 174.182 174.700 0.084 0.000 0.992 291 T CA -0.320 61.825 62.100 0.075 0.000 0.954 291 T CB 1.223 70.117 68.868 0.043 0.000 0.934 291 T HN 0.541 nan 8.240 nan 0.000 0.440 292 V N 2.769 122.723 119.914 0.067 0.000 2.513 292 V HA 0.884 5.004 4.120 -0.000 0.000 0.299 292 V C 0.643 176.743 176.094 0.011 0.000 1.035 292 V CA -0.499 61.830 62.300 0.048 0.000 0.889 292 V CB 1.759 33.550 31.823 -0.053 0.000 0.988 292 V HN 1.027 nan 8.190 nan 0.000 0.440 293 G N 3.544 112.357 108.800 0.022 0.000 3.015 293 G HA2 0.636 4.596 3.960 -0.000 0.000 0.281 293 G HA3 0.636 4.596 3.960 -0.000 0.000 0.281 293 G C -1.005 173.897 174.900 0.003 0.000 1.386 293 G CA -1.127 43.976 45.100 0.004 0.000 0.959 293 G HN 0.584 nan 8.290 nan 0.000 0.522 294 R N 0.325 120.823 120.500 -0.004 0.000 2.357 294 R HA 0.444 4.784 4.340 -0.000 0.000 0.296 294 R C 0.737 177.044 176.300 0.012 0.000 1.052 294 R CA -0.286 55.813 56.100 -0.002 0.000 0.988 294 R CB 1.300 31.593 30.300 -0.012 0.000 1.025 294 R HN 0.648 nan 8.270 nan 0.000 0.469 295 S N 0.000 115.712 115.700 0.019 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.214 58.200 0.024 0.000 1.107 295 S CB 0.000 63.218 63.200 0.031 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517