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 2qe8_1_B DATA FIRST_RESID 6 DATA SEQUENCE DRLEVVAELS LAPGNITLTP DGRLFLSLHQ FYQPEXQVAE LTQDGLIPFP DATA SEQUENCE PQSGNAIITF DTVLGIKSDG NGIVWXLDNG NQSKSVPKLV AWDTLNNQLS DATA SEQUENCE RVIYLPPPIT LSNSFVNDLA VDLIHNFVYI SDPAPDDKAA LIRVDLQTGL DATA SEQUENCE AARVLQGYPG IAPEDIDLVI DGVPVQIGQP DGTVIRPHLG VNGIVLDAEN DATA SEQUENCE EWLYLSPXHS TSXYRIKSAD LSNLQLTDAE LGSKIERYSE KPICDGISID DATA SEQUENCE KDHNIYVGDL AHSAIGVITS ADRAYKLLVT DEKLSWTDSF NFGSDGYLYF DATA SEQUENCE DCNQLHHSAP LNAGENISAP PYYIFRLKPL AAGIVGR 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.303 176.300 0.005 0.000 2.045 6 D CA 0.000 nan 54.000 nan 0.000 0.868 6 D CB 0.000 nan 40.800 nan 0.000 0.688 7 R N -1.059 119.432 120.500 -0.015 0.000 2.062 7 R HA 0.274 4.614 4.340 -0.001 0.000 0.226 7 R C 0.605 176.897 176.300 -0.015 0.000 1.125 7 R CA 1.049 57.138 56.100 -0.018 0.000 0.966 7 R CB -0.437 29.841 30.300 -0.037 0.000 0.861 7 R HN 0.553 nan 8.270 nan 0.000 0.433 8 L N 1.797 122.985 121.223 -0.059 0.000 2.264 8 L HA 0.366 4.705 4.340 -0.001 0.000 0.289 8 L C -0.339 176.527 176.870 -0.006 0.000 1.044 8 L CA -0.453 54.327 54.840 -0.101 0.000 0.807 8 L CB 1.536 43.360 42.059 -0.392 0.000 1.192 8 L HN 0.221 nan 8.230 nan 0.000 0.425 9 E N 2.923 123.158 120.200 0.058 0.000 2.166 9 E HA 0.359 4.709 4.350 -0.001 0.000 0.275 9 E C -1.133 175.552 176.600 0.141 0.000 0.941 9 E CA -0.790 55.657 56.400 0.079 0.000 0.784 9 E CB 1.856 31.574 29.700 0.031 0.000 1.115 9 E HN 0.304 nan 8.360 nan 0.000 0.399 10 V N 5.589 125.575 119.914 0.120 0.000 2.470 10 V HA -0.004 4.115 4.120 -0.001 0.000 0.276 10 V C 1.028 177.107 176.094 -0.026 0.000 1.040 10 V CA -0.053 62.259 62.300 0.020 0.000 1.008 10 V CB 1.115 32.959 31.823 0.034 0.000 0.990 10 V HN 0.729 nan 8.190 nan 0.000 0.477 11 V N 3.905 123.775 119.914 -0.074 0.000 2.685 11 V HA 0.367 4.487 4.120 -0.001 0.000 0.244 11 V C 0.822 176.891 176.094 -0.041 0.000 1.054 11 V CA 1.316 63.599 62.300 -0.028 0.000 1.076 11 V CB 0.234 32.079 31.823 0.036 0.000 0.725 11 V HN 0.933 nan 8.190 nan 0.000 0.467 12 A N -0.326 122.448 122.820 -0.077 0.000 2.517 12 A HA 0.639 4.959 4.320 -0.001 0.000 0.297 12 A C -0.950 176.580 177.584 -0.089 0.000 1.050 12 A CA -0.524 51.469 52.037 -0.073 0.000 0.694 12 A CB 1.229 20.184 19.000 -0.075 0.000 1.277 12 A HN 0.255 nan 8.150 nan 0.000 0.400 13 E N 1.705 121.846 120.200 -0.099 0.000 2.113 13 E HA 0.540 4.890 4.350 -0.001 0.000 0.273 13 E C -1.212 175.281 176.600 -0.178 0.000 0.924 13 E CA -0.267 56.009 56.400 -0.206 0.000 0.764 13 E CB 1.485 31.087 29.700 -0.163 0.000 1.104 13 E HN 0.562 nan 8.360 nan 0.000 0.406 14 L N 1.964 123.066 121.223 -0.200 0.000 2.346 14 L HA 0.257 4.596 4.340 -0.001 0.000 0.274 14 L C 1.241 178.086 176.870 -0.043 0.000 1.007 14 L CA -0.398 54.386 54.840 -0.092 0.000 0.818 14 L CB 1.841 43.873 42.059 -0.045 0.000 1.284 14 L HN 0.549 nan 8.230 nan 0.000 0.424 15 S N 2.186 117.875 115.700 -0.019 0.000 2.478 15 S HA 0.213 4.682 4.470 -0.001 0.000 0.222 15 S C 0.526 175.182 174.600 0.093 0.000 1.008 15 S CA -0.124 58.089 58.200 0.022 0.000 0.928 15 S CB 0.017 63.205 63.200 -0.020 0.000 0.781 15 S HN 0.424 nan 8.310 nan 0.000 0.518 16 L N 2.200 123.432 121.223 0.015 0.000 2.307 16 L HA 0.646 4.986 4.340 -0.001 0.000 0.282 16 L C 0.262 176.987 176.870 -0.241 0.000 1.051 16 L CA -0.844 53.943 54.840 -0.089 0.000 0.804 16 L CB 1.350 43.369 42.059 -0.067 0.000 1.197 16 L HN 0.219 nan 8.230 nan 0.000 0.431 17 A N 6.023 128.465 122.820 -0.631 0.000 2.404 17 A HA 0.502 4.822 4.320 -0.001 0.000 0.273 17 A C -2.243 175.157 177.584 -0.306 0.000 1.144 17 A CA -1.210 50.249 52.037 -0.963 0.000 0.806 17 A CB -0.288 17.750 19.000 -1.604 0.000 1.080 17 A HN 0.390 nan 8.150 nan 0.000 0.509 18 P HA 0.233 nan 4.420 nan 0.000 0.274 18 P C 0.617 177.954 177.300 0.062 0.000 1.231 18 P CA 0.200 63.284 63.100 -0.027 0.000 0.790 18 P CB 1.497 33.197 31.700 -0.000 0.000 0.951 19 G N 2.400 111.238 108.800 0.064 0.000 2.606 19 G HA2 0.125 4.084 3.960 -0.001 0.000 0.213 19 G HA3 0.125 4.084 3.960 -0.001 0.000 0.213 19 G C -0.014 174.939 174.900 0.089 0.000 2.020 19 G CA -0.183 44.967 45.100 0.085 0.000 0.814 19 G HN 0.565 nan 8.290 nan 0.000 0.685 20 N N -0.121 118.603 118.700 0.041 0.000 2.384 20 N HA 0.575 5.314 4.740 -0.001 0.000 0.301 20 N C -0.834 174.709 175.510 0.055 0.000 1.133 20 N CA -0.508 52.579 53.050 0.063 0.000 0.853 20 N CB 2.460 40.982 38.487 0.059 0.000 1.241 20 N HN 0.484 nan 8.380 nan 0.000 0.502 21 I N -2.219 118.393 120.570 0.069 0.000 2.846 21 I HA 0.714 4.883 4.170 -0.001 0.000 0.307 21 I C -0.717 175.448 176.117 0.079 0.000 1.053 21 I CA -0.537 60.798 61.300 0.057 0.000 1.050 21 I CB 2.434 40.459 38.000 0.042 0.000 1.239 21 I HN 0.307 nan 8.210 nan 0.000 0.439 22 T N 4.039 118.636 114.554 0.072 0.000 2.932 22 T HA 0.688 5.038 4.350 -0.001 0.000 0.318 22 T C -1.468 173.269 174.700 0.062 0.000 1.265 22 T CA -0.350 61.806 62.100 0.094 0.000 1.036 22 T CB 1.525 70.468 68.868 0.124 0.000 1.209 22 T HN 0.506 nan 8.240 nan 0.000 0.484 23 L N 3.099 124.349 121.223 0.045 0.000 2.333 23 L HA 0.754 5.093 4.340 -0.001 0.000 0.269 23 L C 0.724 177.627 176.870 0.055 0.000 1.010 23 L CA -0.583 54.246 54.840 -0.018 0.000 0.818 23 L CB 2.189 44.167 42.059 -0.134 0.000 1.306 23 L HN 0.843 nan 8.230 nan 0.000 0.430 24 T N -2.054 112.526 114.554 0.043 0.000 2.945 24 T HA 0.513 4.862 4.350 -0.001 0.000 0.286 24 T C -2.190 172.535 174.700 0.042 0.000 1.025 24 T CA -2.011 60.134 62.100 0.076 0.000 1.039 24 T CB 1.803 70.743 68.868 0.120 0.000 1.068 24 T HN 0.352 nan 8.240 nan 0.000 0.497 25 P HA -0.068 nan 4.420 nan 0.000 0.218 25 P C 0.938 178.257 177.300 0.031 0.000 1.148 25 P CA 1.075 64.203 63.100 0.047 0.000 0.822 25 P CB -0.077 31.654 31.700 0.053 0.000 0.784 26 D N -1.782 118.636 120.400 0.030 0.000 2.336 26 D HA 0.093 4.733 4.640 -0.001 0.000 0.229 26 D C 1.286 177.580 176.300 -0.010 0.000 1.061 26 D CA 0.495 54.505 54.000 0.016 0.000 0.875 26 D CB -0.901 39.915 40.800 0.026 0.000 0.904 26 D HN 0.231 nan 8.370 nan 0.000 0.525 27 G N 0.189 108.972 108.800 -0.029 0.000 2.144 27 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 27 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 27 G C 0.143 174.966 174.900 -0.129 0.000 0.988 27 G CA -0.280 44.776 45.100 -0.074 0.000 0.659 27 G HN 0.446 nan 8.290 nan 0.000 0.522 28 R N -0.755 119.667 120.500 -0.131 0.000 2.532 28 R HA 0.802 5.142 4.340 -0.001 0.000 0.272 28 R C -0.228 175.863 176.300 -0.348 0.000 1.032 28 R CA -0.558 55.381 56.100 -0.269 0.000 1.089 28 R CB 1.412 31.549 30.300 -0.273 0.000 1.098 28 R HN 0.259 nan 8.270 nan 0.000 0.526 29 L N 2.372 123.266 121.223 -0.549 0.000 2.439 29 L HA 0.497 4.836 4.340 -0.001 0.000 0.270 29 L C -1.645 174.833 176.870 -0.653 0.000 0.972 29 L CA -0.538 54.037 54.840 -0.441 0.000 0.836 29 L CB 0.950 42.819 42.059 -0.317 0.000 1.255 29 L HN 0.463 nan 8.230 nan 0.000 0.404 30 F N 5.365 125.194 119.950 -0.203 0.000 2.492 30 F HA 0.746 5.272 4.527 -0.001 0.000 0.327 30 F C -0.228 175.473 175.800 -0.165 0.000 1.079 30 F CA -0.719 57.123 58.000 -0.262 0.000 0.967 30 F CB 1.957 40.702 39.000 -0.424 0.000 1.169 30 F HN 0.309 nan 8.300 nan 0.000 0.472 31 L N -0.360 120.882 121.223 0.032 0.000 2.466 31 L HA 0.803 5.143 4.340 -0.001 0.000 0.258 31 L C -0.568 176.305 176.870 0.004 0.000 0.973 31 L CA -1.023 53.824 54.840 0.012 0.000 0.826 31 L CB 1.970 44.021 42.059 -0.014 0.000 1.372 31 L HN 0.558 nan 8.230 nan 0.000 0.409 32 S N 1.952 117.650 115.700 -0.004 0.000 2.617 32 S HA 0.681 5.150 4.470 -0.001 0.000 0.269 32 S C -0.259 174.326 174.600 -0.026 0.000 1.292 32 S CA -0.794 57.389 58.200 -0.027 0.000 1.010 32 S CB 1.225 64.397 63.200 -0.047 0.000 0.944 32 S HN 0.525 nan 8.310 nan 0.000 0.536 33 L N 2.822 124.027 121.223 -0.031 0.000 2.296 33 L HA 0.357 4.697 4.340 -0.001 0.000 0.286 33 L C 0.579 177.452 176.870 0.006 0.000 1.023 33 L CA -0.337 54.495 54.840 -0.014 0.000 0.812 33 L CB 0.689 42.737 42.059 -0.018 0.000 1.223 33 L HN 0.860 nan 8.230 nan 0.000 0.421 34 H N 4.097 123.158 119.070 -0.015 0.000 2.929 34 H HA -0.008 4.548 4.556 -0.001 0.000 0.317 34 H C 1.101 176.449 175.328 0.033 0.000 1.031 34 H CA 0.367 56.404 56.048 -0.017 0.000 1.466 34 H CB 1.087 30.834 29.762 -0.025 0.000 1.482 34 H HN 0.662 nan 8.280 nan 0.000 0.561 35 Q N 3.764 123.561 119.800 -0.003 0.000 2.297 35 Q HA -0.146 4.193 4.340 -0.001 0.000 0.208 35 Q C 0.838 177.041 176.000 0.339 0.000 0.981 35 Q CA 1.197 57.082 55.803 0.137 0.000 0.876 35 Q CB -0.136 28.636 28.738 0.056 0.000 0.921 35 Q HN 0.451 nan 8.270 nan 0.000 0.446 36 F N 0.171 120.297 119.950 0.293 0.000 2.408 36 F HA -0.055 4.472 4.527 -0.001 0.000 0.300 36 F C 0.822 176.449 175.800 -0.289 0.000 1.090 36 F CA 0.254 58.194 58.000 -0.100 0.000 1.427 36 F CB -0.445 38.331 39.000 -0.373 0.000 1.070 36 F HN 0.105 nan 8.300 nan 0.000 0.549 37 Y N -0.613 119.799 120.300 0.187 0.000 2.507 37 Y HA 0.211 4.760 4.550 -0.001 0.000 0.254 37 Y C 0.613 176.543 175.900 0.051 0.000 1.171 37 Y CA -0.620 57.520 58.100 0.066 0.000 1.238 37 Y CB -0.658 37.790 38.460 -0.021 0.000 1.148 37 Y HN 0.048 nan 8.280 nan 0.000 0.525 38 Q N 0.901 120.807 119.800 0.178 0.000 2.443 38 Q HA -0.179 4.161 4.340 -0.001 0.000 0.337 38 Q C -2.349 173.707 176.000 0.094 0.000 1.401 38 Q CA -0.180 55.690 55.803 0.111 0.000 0.943 38 Q CB -1.289 27.497 28.738 0.079 0.000 1.177 38 Q HN 0.337 nan 8.270 nan 0.000 0.394 39 P HA -0.022 nan 4.420 nan 0.000 0.274 39 P C 0.277 177.597 177.300 0.034 0.000 1.237 39 P CA -0.041 63.090 63.100 0.052 0.000 0.793 39 P CB 0.597 32.319 31.700 0.036 0.000 0.977 43 V N 0.512 120.382 119.914 -0.074 0.000 2.888 43 V HA 0.935 5.055 4.120 -0.001 0.000 0.309 43 V C -1.194 174.925 176.094 0.043 0.000 1.114 43 V CA -0.482 61.800 62.300 -0.030 0.000 0.940 43 V CB 1.832 33.620 31.823 -0.060 0.000 1.021 43 V HN 0.234 nan 8.190 nan 0.000 0.426 44 A N 2.287 125.148 122.820 0.069 0.000 2.566 44 A HA 0.860 5.179 4.320 -0.001 0.000 0.292 44 A C -1.055 176.557 177.584 0.046 0.000 1.112 44 A CA -0.619 51.462 52.037 0.073 0.000 0.707 44 A CB 1.957 20.959 19.000 0.004 0.000 1.302 44 A HN 0.848 nan 8.150 nan 0.000 0.409 45 E N 0.346 120.546 120.200 0.000 0.000 2.191 45 E HA 0.505 4.854 4.350 -0.001 0.000 0.278 45 E C -1.522 174.952 176.600 -0.209 0.000 0.972 45 E CA -0.669 55.578 56.400 -0.255 0.000 0.804 45 E CB 1.287 30.815 29.700 -0.286 0.000 1.110 45 E HN 0.557 nan 8.360 nan 0.000 0.394 46 L N 4.831 125.890 121.223 -0.274 0.000 2.260 46 L HA 0.358 4.697 4.340 -0.001 0.000 0.289 46 L C -0.304 176.448 176.870 -0.197 0.000 1.057 46 L CA 0.306 55.032 54.840 -0.190 0.000 0.811 46 L CB 0.945 42.902 42.059 -0.170 0.000 1.184 46 L HN 0.701 nan 8.230 nan 0.000 0.429 47 T N 0.173 114.646 114.554 -0.135 0.000 2.773 47 T HA 0.337 4.686 4.350 -0.001 0.000 0.278 47 T C 0.644 175.296 174.700 -0.080 0.000 1.011 47 T CA -0.529 61.502 62.100 -0.115 0.000 1.014 47 T CB 0.910 69.723 68.868 -0.093 0.000 1.293 47 T HN 0.591 nan 8.240 nan 0.000 0.554 48 Q N -0.098 119.664 119.800 -0.064 0.000 2.364 48 Q HA -0.048 4.291 4.340 -0.001 0.000 0.209 48 Q C 0.439 176.415 176.000 -0.040 0.000 0.977 48 Q CA 1.083 56.858 55.803 -0.047 0.000 0.885 48 Q CB -0.131 28.584 28.738 -0.038 0.000 0.941 48 Q HN 0.560 nan 8.270 nan 0.000 0.464 49 D N -0.245 120.132 120.400 -0.040 0.000 2.336 49 D HA 0.157 4.796 4.640 -0.001 0.000 0.228 49 D C 0.880 177.158 176.300 -0.036 0.000 1.120 49 D CA 0.711 54.691 54.000 -0.032 0.000 0.839 49 D CB 0.261 41.046 40.800 -0.024 0.000 0.932 49 D HN 0.297 nan 8.370 nan 0.000 0.509 50 G N 0.734 109.506 108.800 -0.046 0.000 2.525 50 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.248 50 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.248 50 G C -0.253 174.615 174.900 -0.054 0.000 1.238 50 G CA -0.565 44.505 45.100 -0.049 0.000 0.926 50 G HN 0.269 nan 8.290 nan 0.000 0.574 51 L N 0.971 122.166 121.223 -0.046 0.000 2.331 51 L HA 0.481 4.821 4.340 -0.001 0.000 0.278 51 L C 0.181 177.037 176.870 -0.025 0.000 1.106 51 L CA -0.676 54.139 54.840 -0.042 0.000 0.824 51 L CB 0.771 42.808 42.059 -0.037 0.000 1.142 51 L HN 0.359 nan 8.230 nan 0.000 0.443 52 I N 4.175 124.737 120.570 -0.014 0.000 2.389 52 I HA 0.388 4.557 4.170 -0.001 0.000 0.288 52 I C -2.212 173.933 176.117 0.046 0.000 0.999 52 I CA -2.880 58.428 61.300 0.014 0.000 1.129 52 I CB 1.235 39.249 38.000 0.023 0.000 1.288 52 I HN 0.233 nan 8.210 nan 0.000 0.444 53 P HA 0.131 nan 4.420 nan 0.000 0.266 53 P C -0.945 176.402 177.300 0.079 0.000 1.195 53 P CA 0.344 63.464 63.100 0.033 0.000 0.768 53 P CB 0.384 32.081 31.700 -0.006 0.000 0.838 54 F N 4.308 124.187 119.950 -0.118 0.000 2.578 54 F HA 0.575 5.102 4.527 -0.001 0.000 0.311 54 F C -2.687 172.889 175.800 -0.373 0.000 1.094 54 F CA -2.720 55.172 58.000 -0.180 0.000 0.923 54 F CB 2.105 41.073 39.000 -0.053 0.000 1.230 54 F HN 0.184 nan 8.300 nan 0.000 0.450 55 P HA 0.288 nan 4.420 nan 0.000 0.282 55 P C -2.834 174.033 177.300 -0.722 0.000 1.249 55 P CA -1.770 60.283 63.100 -1.745 0.000 0.806 55 P CB 0.837 30.917 31.700 -2.701 0.000 0.984 56 P HA 0.175 nan 4.420 nan 0.000 0.256 56 P C -0.335 176.937 177.300 -0.047 0.000 1.689 56 P CA -0.059 62.961 63.100 -0.132 0.000 1.124 56 P CB 0.246 31.934 31.700 -0.020 0.000 1.766 57 Q N 1.207 120.979 119.800 -0.048 0.000 2.313 57 Q HA 0.211 4.551 4.340 -0.001 0.000 0.266 57 Q C 0.294 176.338 176.000 0.074 0.000 0.989 57 Q CA -0.021 55.832 55.803 0.082 0.000 0.890 57 Q CB 0.540 29.326 28.738 0.079 0.000 1.200 57 Q HN 0.377 nan 8.270 nan 0.000 0.396 58 S N 1.355 117.114 115.700 0.098 0.000 2.576 58 S HA 0.433 4.903 4.470 -0.001 0.000 0.276 58 S C 0.790 175.415 174.600 0.042 0.000 1.339 58 S CA 0.085 58.321 58.200 0.059 0.000 1.039 58 S CB 0.950 64.182 63.200 0.053 0.000 0.902 58 S HN 0.941 nan 8.310 nan 0.000 0.516 59 G N 3.831 112.648 108.800 0.028 0.000 2.583 59 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.292 59 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.292 59 G C -0.417 174.494 174.900 0.019 0.000 1.203 59 G CA -0.211 44.901 45.100 0.020 0.000 0.987 59 G HN 0.716 nan 8.290 nan 0.000 0.554 60 N N 2.064 120.774 118.700 0.016 0.000 2.488 60 N HA 0.497 5.237 4.740 -0.001 0.000 0.274 60 N C 0.684 176.207 175.510 0.022 0.000 1.111 60 N CA 0.450 53.508 53.050 0.015 0.000 0.974 60 N CB 1.359 39.851 38.487 0.009 0.000 1.089 60 N HN 1.070 nan 8.380 nan 0.000 0.465 61 A N 2.122 124.954 122.820 0.021 0.000 2.561 61 A HA 0.069 4.389 4.320 -0.001 0.000 0.234 61 A C 1.437 179.034 177.584 0.020 0.000 1.055 61 A CA 0.052 52.105 52.037 0.028 0.000 0.756 61 A CB -0.301 18.707 19.000 0.013 0.000 0.986 61 A HN 0.836 nan 8.150 nan 0.000 0.505 62 I N -0.065 120.525 120.570 0.034 0.000 4.181 62 I HA 0.531 4.700 4.170 -0.001 0.000 0.331 62 I C 0.273 176.385 176.117 -0.009 0.000 1.312 62 I CA 0.135 61.444 61.300 0.016 0.000 1.146 62 I CB 0.177 38.190 38.000 0.021 0.000 1.074 62 I HN 0.475 nan 8.210 nan 0.000 0.402 63 I N 0.899 121.446 120.570 -0.038 0.000 2.686 63 I HA 0.456 4.625 4.170 -0.001 0.000 0.295 63 I C -1.009 174.937 176.117 -0.285 0.000 1.114 63 I CA -0.246 60.958 61.300 -0.159 0.000 1.038 63 I CB 2.416 40.309 38.000 -0.179 0.000 1.238 63 I HN -0.081 nan 8.210 nan 0.000 0.420 64 T N 6.572 120.939 114.554 -0.311 0.000 2.824 64 T HA 0.556 4.905 4.350 -0.001 0.000 0.280 64 T C -0.856 173.606 174.700 -0.397 0.000 0.995 64 T CA -0.139 61.822 62.100 -0.231 0.000 1.009 64 T CB 0.754 69.568 68.868 -0.089 0.000 0.955 64 T HN 0.193 nan 8.240 nan 0.000 0.452 65 F N 1.486 121.432 119.950 -0.007 0.000 2.450 65 F HA 0.404 4.930 4.527 -0.001 0.000 0.332 65 F C 1.165 176.971 175.800 0.010 0.000 1.093 65 F CA -0.860 57.141 58.000 0.003 0.000 1.003 65 F CB 1.355 40.340 39.000 -0.025 0.000 1.151 65 F HN 0.520 nan 8.300 nan 0.000 0.474 66 D N 0.222 120.734 120.400 0.187 0.000 2.429 66 D HA 0.034 4.674 4.640 -0.001 0.000 0.242 66 D C 0.504 176.873 176.300 0.114 0.000 1.076 66 D CA 1.338 55.409 54.000 0.118 0.000 0.955 66 D CB -0.091 40.761 40.800 0.087 0.000 1.076 66 D HN 0.483 nan 8.370 nan 0.000 0.448 67 T N -0.494 114.130 114.554 0.117 0.000 3.176 67 T HA 0.461 4.810 4.350 -0.001 0.000 0.337 67 T C -0.413 174.340 174.700 0.087 0.000 0.957 67 T CA -0.783 61.366 62.100 0.081 0.000 1.092 67 T CB 0.845 69.746 68.868 0.055 0.000 1.018 67 T HN -0.207 nan 8.240 nan 0.000 0.473 68 V N 4.805 124.755 119.914 0.060 0.000 2.614 68 V HA 0.341 4.460 4.120 -0.001 0.000 0.291 68 V C 0.726 176.809 176.094 -0.019 0.000 1.049 68 V CA -0.236 62.083 62.300 0.032 0.000 1.038 68 V CB 1.156 32.949 31.823 -0.050 0.000 0.980 68 V HN 0.851 nan 8.190 nan 0.000 0.481 69 L N 4.734 125.954 121.223 -0.006 0.000 3.112 69 L HA 0.640 4.980 4.340 -0.001 0.000 0.166 69 L C 1.493 178.350 176.870 -0.021 0.000 1.170 69 L CA 1.416 56.213 54.840 -0.072 0.000 0.854 69 L CB -0.547 41.445 42.059 -0.111 0.000 1.424 69 L HN 0.676 nan 8.230 nan 0.000 0.542 70 G N 1.264 110.075 108.800 0.018 0.000 2.380 70 G HA2 0.371 4.331 3.960 -0.001 0.000 0.242 70 G HA3 0.371 4.331 3.960 -0.001 0.000 0.242 70 G C -0.802 174.142 174.900 0.073 0.000 1.298 70 G CA 0.276 45.405 45.100 0.048 0.000 0.878 70 G HN 0.381 nan 8.290 nan 0.000 0.542 71 I N 0.997 121.618 120.570 0.084 0.000 2.722 71 I HA 0.531 4.701 4.170 -0.001 0.000 0.292 71 I C -1.578 174.612 176.117 0.122 0.000 1.267 71 I CA -1.027 60.334 61.300 0.101 0.000 1.036 71 I CB 2.094 40.130 38.000 0.060 0.000 1.281 71 I HN 0.298 nan 8.210 nan 0.000 0.423 72 K N 4.602 125.101 120.400 0.165 0.000 2.550 72 K HA 0.281 4.601 4.320 -0.001 0.000 0.252 72 K C -1.146 175.590 176.600 0.226 0.000 0.943 72 K CA -0.600 55.790 56.287 0.172 0.000 0.806 72 K CB 2.051 34.635 32.500 0.140 0.000 1.289 72 K HN 0.568 nan 8.250 nan 0.000 0.435 73 S N 1.186 116.991 115.700 0.176 0.000 2.523 73 S HA 0.112 4.582 4.470 -0.001 0.000 0.275 73 S C 0.539 175.266 174.600 0.212 0.000 1.281 73 S CA -0.261 58.044 58.200 0.175 0.000 1.050 73 S CB 0.435 63.719 63.200 0.139 0.000 0.937 73 S HN 0.522 nan 8.310 nan 0.000 0.492 74 D N 2.956 123.517 120.400 0.269 0.000 2.328 74 D HA 0.181 4.821 4.640 -0.001 0.000 0.226 74 D C 1.148 177.537 176.300 0.147 0.000 1.066 74 D CA 0.466 54.592 54.000 0.211 0.000 0.861 74 D CB -0.626 40.342 40.800 0.279 0.000 0.912 74 D HN 0.899 nan 8.370 nan 0.000 0.521 75 G N 0.554 109.432 108.800 0.131 0.000 2.198 75 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.257 75 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.257 75 G C 0.255 175.206 174.900 0.085 0.000 1.042 75 G CA 0.147 45.307 45.100 0.101 0.000 0.791 75 G HN 0.389 nan 8.290 nan 0.000 0.502 76 N N -0.681 118.072 118.700 0.087 0.000 2.232 76 N HA 0.436 5.175 4.740 -0.001 0.000 0.240 76 N C 1.410 176.950 175.510 0.050 0.000 1.307 76 N CA 1.177 54.267 53.050 0.066 0.000 0.859 76 N CB 0.701 39.231 38.487 0.072 0.000 1.260 76 N HN 1.412 nan 8.380 nan 0.000 0.501 77 G N 0.314 109.147 108.800 0.055 0.000 2.141 77 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.242 77 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.242 77 G C -0.371 174.531 174.900 0.003 0.000 0.982 77 G CA -0.204 44.920 45.100 0.039 0.000 0.662 77 G HN 0.178 nan 8.290 nan 0.000 0.527 78 I N 1.191 121.757 120.570 -0.006 0.000 2.378 78 I HA 0.497 4.666 4.170 -0.001 0.000 0.291 78 I C 0.301 176.373 176.117 -0.075 0.000 0.992 78 I CA -1.106 60.135 61.300 -0.098 0.000 1.154 78 I CB 1.603 39.503 38.000 -0.166 0.000 1.315 78 I HN -0.130 nan 8.210 nan 0.000 0.448 79 V N 6.403 126.243 119.914 -0.123 0.000 2.347 79 V HA 0.323 4.442 4.120 -0.001 0.000 0.280 79 V C -0.298 175.768 176.094 -0.046 0.000 1.021 79 V CA -0.561 61.687 62.300 -0.088 0.000 0.847 79 V CB 1.146 32.777 31.823 -0.319 0.000 0.990 79 V HN 0.633 nan 8.190 nan 0.000 0.444 83 D N 2.506 123.023 120.400 0.194 0.000 2.347 83 D HA 0.257 4.897 4.640 -0.001 0.000 0.235 83 D C 0.861 177.263 176.300 0.170 0.000 1.149 83 D CA -0.024 54.095 54.000 0.198 0.000 0.850 83 D CB 0.989 41.939 40.800 0.249 0.000 1.061 83 D HN 0.677 nan 8.370 nan 0.000 0.487 84 N N 2.468 121.271 118.700 0.171 0.000 2.461 84 N HA 0.078 4.817 4.740 -0.001 0.000 0.188 84 N C 1.216 176.807 175.510 0.134 0.000 1.134 84 N CA 0.254 53.417 53.050 0.189 0.000 0.878 84 N CB 0.260 38.938 38.487 0.319 0.000 0.972 84 N HN 0.415 nan 8.380 nan 0.000 0.456 85 G N 1.156 110.024 108.800 0.112 0.000 2.246 85 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.273 85 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.273 85 G C 0.112 175.038 174.900 0.044 0.000 1.055 85 G CA 0.062 45.210 45.100 0.081 0.000 0.851 85 G HN 0.750 nan 8.290 nan 0.000 0.500 86 N N -0.266 118.451 118.700 0.029 0.000 2.696 86 N HA -0.212 4.527 4.740 -0.001 0.000 0.256 86 N C 0.694 176.162 175.510 -0.070 0.000 1.031 86 N CA 1.978 55.016 53.050 -0.019 0.000 0.730 86 N CB -1.353 37.133 38.487 -0.003 0.000 0.894 86 N HN 1.263 nan 8.380 nan 0.000 0.544 87 Q N -1.117 118.611 119.800 -0.120 0.000 2.451 87 Q HA -0.255 4.084 4.340 -0.001 0.000 0.305 87 Q C 0.054 176.042 176.000 -0.021 0.000 1.345 87 Q CA 0.904 56.619 55.803 -0.148 0.000 0.854 87 Q CB -1.992 26.558 28.738 -0.312 0.000 1.162 87 Q HN 0.729 nan 8.270 nan 0.000 0.440 88 S N -3.776 111.941 115.700 0.029 0.000 3.171 88 S HA -0.234 4.235 4.470 -0.001 0.000 0.279 88 S C 1.238 175.855 174.600 0.028 0.000 1.294 88 S CA 1.308 59.536 58.200 0.047 0.000 1.077 88 S CB -0.877 62.359 63.200 0.061 0.000 1.298 88 S HN 0.473 nan 8.310 nan 0.000 0.666 89 K N 0.444 120.851 120.400 0.012 0.000 2.097 89 K HA 0.088 4.407 4.320 -0.001 0.000 0.206 89 K C 1.077 177.686 176.600 0.016 0.000 1.049 89 K CA 1.406 57.697 56.287 0.008 0.000 0.933 89 K CB -0.071 32.428 32.500 -0.002 0.000 0.717 89 K HN 0.671 nan 8.250 nan 0.000 0.442 90 S N -0.737 114.979 115.700 0.026 0.000 2.664 90 S HA 0.476 4.946 4.470 -0.001 0.000 0.304 90 S C -0.363 174.266 174.600 0.049 0.000 1.099 90 S CA -0.848 57.370 58.200 0.031 0.000 1.003 90 S CB 2.046 65.266 63.200 0.033 0.000 1.092 90 S HN 0.090 nan 8.310 nan 0.000 0.525 91 V N 3.829 123.772 119.914 0.049 0.000 2.529 91 V HA 0.160 4.279 4.120 -0.001 0.000 0.292 91 V C -2.098 174.063 176.094 0.112 0.000 1.028 91 V CA -1.131 61.213 62.300 0.073 0.000 1.074 91 V CB 0.030 31.887 31.823 0.056 0.000 0.958 91 V HN 0.652 nan 8.190 nan 0.000 0.481 92 P HA 0.311 nan 4.420 nan 0.000 0.272 92 P C -0.849 176.547 177.300 0.160 0.000 1.230 92 P CA -0.356 62.827 63.100 0.138 0.000 0.788 92 P CB 0.468 32.249 31.700 0.135 0.000 0.949 93 K N 0.451 120.941 120.400 0.150 0.000 2.556 93 K HA 0.687 5.006 4.320 -0.001 0.000 0.274 93 K C -1.870 174.799 176.600 0.116 0.000 0.966 93 K CA -1.145 55.212 56.287 0.116 0.000 0.865 93 K CB 1.128 33.687 32.500 0.099 0.000 1.444 93 K HN 0.182 nan 8.250 nan 0.000 0.433 94 L N 1.659 122.932 121.223 0.083 0.000 2.313 94 L HA 0.536 4.875 4.340 -0.001 0.000 0.283 94 L C -1.590 175.376 176.870 0.160 0.000 1.013 94 L CA -0.438 54.500 54.840 0.164 0.000 0.816 94 L CB 1.889 44.048 42.059 0.166 0.000 1.236 94 L HN 0.572 nan 8.230 nan 0.000 0.419 95 V N 4.652 124.706 119.914 0.235 0.000 2.588 95 V HA 0.831 4.951 4.120 -0.001 0.000 0.304 95 V C -0.042 176.102 176.094 0.083 0.000 1.042 95 V CA -0.505 61.898 62.300 0.170 0.000 0.877 95 V CB 1.521 33.529 31.823 0.308 0.000 0.996 95 V HN 0.946 nan 8.190 nan 0.000 0.425 96 A N 5.143 127.822 122.820 -0.235 0.000 2.288 96 A HA 0.697 5.017 4.320 -0.001 0.000 0.320 96 A C -0.951 176.474 177.584 -0.264 0.000 1.217 96 A CA -0.519 51.105 52.037 -0.688 0.000 0.840 96 A CB 0.855 18.992 19.000 -1.439 0.000 1.179 96 A HN 0.897 nan 8.150 nan 0.000 0.504 97 W N 2.854 123.957 121.300 -0.329 0.000 2.529 97 W HA 0.317 4.976 4.660 -0.001 0.000 0.321 97 W C -1.227 175.184 176.519 -0.181 0.000 1.047 97 W CA -0.417 56.813 57.345 -0.191 0.000 1.216 97 W CB 1.768 31.166 29.460 -0.103 0.000 1.357 97 W HN 0.748 nan 8.180 nan 0.000 0.489 98 D N 3.081 123.187 120.400 -0.490 0.000 2.365 98 D HA 0.020 4.659 4.640 -0.001 0.000 0.237 98 D C 1.355 177.604 176.300 -0.085 0.000 1.190 98 D CA 0.131 53.971 54.000 -0.267 0.000 0.867 98 D CB 1.147 41.752 40.800 -0.326 0.000 1.050 98 D HN 0.386 nan 8.370 nan 0.000 0.491 99 T N 1.354 115.967 114.554 0.098 0.000 3.067 99 T HA -0.110 4.239 4.350 -0.001 0.000 0.261 99 T C 1.808 176.598 174.700 0.151 0.000 1.110 99 T CA 0.088 62.331 62.100 0.238 0.000 1.113 99 T CB -0.045 68.966 68.868 0.237 0.000 0.917 99 T HN 0.292 nan 8.240 nan 0.000 0.499 100 L N 1.940 123.203 121.223 0.067 0.000 2.027 100 L HA 0.175 4.514 4.340 -0.001 0.000 0.206 100 L C 1.715 178.606 176.870 0.035 0.000 1.074 100 L CA 1.719 56.587 54.840 0.048 0.000 0.745 100 L CB -0.638 41.431 42.059 0.017 0.000 0.898 100 L HN 0.175 nan 8.230 nan 0.000 0.433 101 N N -0.062 118.633 118.700 -0.007 0.000 2.280 101 N HA -0.035 4.705 4.740 -0.001 0.000 0.192 101 N C 0.028 175.529 175.510 -0.016 0.000 1.109 101 N CA 0.509 53.544 53.050 -0.025 0.000 0.855 101 N CB -0.228 38.216 38.487 -0.072 0.000 0.974 101 N HN 0.373 nan 8.380 nan 0.000 0.482 102 N N 2.002 120.719 118.700 0.027 0.000 2.708 102 N HA -0.205 4.534 4.740 -0.001 0.000 0.255 102 N C -1.011 174.470 175.510 -0.048 0.000 1.046 102 N CA 0.634 53.779 53.050 0.159 0.000 0.715 102 N CB -1.055 37.563 38.487 0.220 0.000 0.895 102 N HN 0.564 nan 8.380 nan 0.000 0.545 103 Q N -1.012 118.452 119.800 -0.559 0.000 2.462 103 Q HA 0.547 4.886 4.340 -0.001 0.000 0.285 103 Q C -0.869 174.184 176.000 -1.579 0.000 1.035 103 Q CA -1.289 54.027 55.803 -0.813 0.000 0.799 103 Q CB 0.953 29.446 28.738 -0.408 0.000 1.452 103 Q HN 0.156 nan 8.270 nan 0.000 0.404 104 L N 1.596 121.943 121.223 -1.460 0.000 2.499 104 L HA 0.084 4.423 4.340 -0.001 0.000 0.273 104 L C 0.723 177.223 176.870 -0.616 0.000 1.195 104 L CA 1.047 55.242 54.840 -1.076 0.000 0.882 104 L CB 1.275 43.046 42.059 -0.481 0.000 1.133 104 L HN 0.924 nan 8.230 nan 0.000 0.483 105 S N 3.686 119.082 115.700 -0.507 0.000 2.452 105 S HA 0.301 4.771 4.470 -0.001 0.000 0.225 105 S C 0.633 175.072 174.600 -0.268 0.000 1.057 105 S CA 0.067 58.050 58.200 -0.362 0.000 0.949 105 S CB 0.099 63.069 63.200 -0.384 0.000 0.836 105 S HN 0.713 nan 8.310 nan 0.000 0.518 106 R N -0.134 120.208 120.500 -0.263 0.000 2.604 106 R HA 0.618 4.957 4.340 -0.001 0.000 0.270 106 R C -2.183 174.029 176.300 -0.147 0.000 1.052 106 R CA -0.373 55.618 56.100 -0.182 0.000 0.902 106 R CB 1.951 32.154 30.300 -0.161 0.000 1.233 106 R HN 0.093 nan 8.270 nan 0.000 0.455 107 V N 5.541 125.362 119.914 -0.156 0.000 2.638 107 V HA 0.665 4.784 4.120 -0.001 0.000 0.306 107 V C -1.235 174.656 176.094 -0.339 0.000 1.052 107 V CA -0.582 61.575 62.300 -0.239 0.000 0.885 107 V CB 1.762 33.395 31.823 -0.316 0.000 0.999 107 V HN 0.750 nan 8.190 nan 0.000 0.424 108 I N 7.396 127.787 120.570 -0.299 0.000 2.418 108 I HA 0.453 4.623 4.170 -0.001 0.000 0.287 108 I C -1.079 174.862 176.117 -0.292 0.000 1.008 108 I CA -0.596 60.551 61.300 -0.255 0.000 1.104 108 I CB 1.740 39.704 38.000 -0.060 0.000 1.264 108 I HN 0.555 nan 8.210 nan 0.000 0.438 109 Y N 5.993 126.316 120.300 0.038 0.000 2.301 109 Y HA 0.412 4.961 4.550 -0.001 0.000 0.328 109 Y C 0.342 176.267 175.900 0.041 0.000 1.242 109 Y CA -0.631 57.491 58.100 0.037 0.000 1.323 109 Y CB 0.630 39.103 38.460 0.022 0.000 1.266 109 Y HN 0.362 nan 8.280 nan 0.000 0.527 110 L N 4.789 126.131 121.223 0.198 0.000 2.637 110 L HA 0.340 4.679 4.340 -0.001 0.000 0.241 110 L C -2.585 174.356 176.870 0.117 0.000 1.398 110 L CA -1.725 53.194 54.840 0.131 0.000 0.895 110 L CB 0.487 42.612 42.059 0.111 0.000 1.183 110 L HN 0.384 nan 8.230 nan 0.000 0.497 111 P HA 0.347 nan 4.420 nan 0.000 0.278 111 P C -2.645 174.694 177.300 0.064 0.000 1.266 111 P CA -2.032 61.114 63.100 0.077 0.000 0.807 111 P CB 0.069 31.803 31.700 0.058 0.000 1.094 112 P HA 0.020 nan 4.420 nan 0.000 0.265 112 P C -1.509 175.816 177.300 0.042 0.000 1.187 112 P CA -0.361 62.767 63.100 0.046 0.000 0.766 112 P CB -0.730 30.993 31.700 0.038 0.000 0.820 113 P HA 0.155 nan 4.420 nan 0.000 0.257 113 P C 0.975 178.306 177.300 0.053 0.000 1.281 113 P CA 0.274 63.401 63.100 0.045 0.000 0.826 113 P CB 0.116 31.840 31.700 0.040 0.000 1.237 114 I N 0.310 120.915 120.570 0.058 0.000 2.252 114 I HA -0.103 4.066 4.170 -0.001 0.000 0.245 114 I C 1.382 177.543 176.117 0.072 0.000 1.102 114 I CA 1.369 62.708 61.300 0.065 0.000 1.385 114 I CB -0.631 37.410 38.000 0.069 0.000 1.064 114 I HN 0.116 nan 8.210 nan 0.000 0.414 115 T N -0.889 113.710 114.554 0.074 0.000 2.950 115 T HA 0.681 5.030 4.350 -0.001 0.000 0.288 115 T C -0.397 174.345 174.700 0.071 0.000 1.035 115 T CA -0.792 61.357 62.100 0.081 0.000 1.028 115 T CB 2.003 70.926 68.868 0.092 0.000 1.109 115 T HN -0.060 nan 8.240 nan 0.000 0.514 116 L N 1.133 122.401 121.223 0.075 0.000 2.331 116 L HA 0.424 4.764 4.340 -0.001 0.000 0.268 116 L C 1.994 178.901 176.870 0.061 0.000 1.015 116 L CA -1.035 53.844 54.840 0.064 0.000 0.807 116 L CB 1.633 43.732 42.059 0.067 0.000 1.293 116 L HN 0.994 nan 8.230 nan 0.000 0.451 117 S N -0.249 115.480 115.700 0.049 0.000 2.442 117 S HA -0.143 4.326 4.470 -0.001 0.000 0.236 117 S C 0.896 175.522 174.600 0.044 0.000 1.007 117 S CA 1.311 59.536 58.200 0.041 0.000 0.965 117 S CB -0.498 62.721 63.200 0.031 0.000 0.773 117 S HN 0.855 nan 8.310 nan 0.000 0.504 118 N N 0.404 119.137 118.700 0.056 0.000 2.351 118 N HA 0.264 5.003 4.740 -0.001 0.000 0.254 118 N C -0.658 174.913 175.510 0.103 0.000 1.241 118 N CA -0.329 52.759 53.050 0.063 0.000 0.883 118 N CB -0.103 38.418 38.487 0.057 0.000 1.202 118 N HN 0.113 nan 8.380 nan 0.000 0.512 119 S N 0.611 116.379 115.700 0.113 0.000 2.569 119 S HA 0.190 4.659 4.470 -0.001 0.000 0.274 119 S C -0.751 173.996 174.600 0.245 0.000 1.353 119 S CA 0.103 58.401 58.200 0.163 0.000 1.023 119 S CB 0.246 63.531 63.200 0.141 0.000 0.876 119 S HN 0.401 nan 8.310 nan 0.000 0.540 120 F N 3.176 123.183 119.950 0.094 0.000 2.872 120 F HA 0.291 4.817 4.527 -0.001 0.000 0.365 120 F C -0.510 175.349 175.800 0.098 0.000 1.296 120 F CA -1.971 56.092 58.000 0.105 0.000 1.199 120 F CB 0.083 39.162 39.000 0.132 0.000 1.687 120 F HN 0.307 nan 8.300 nan 0.000 0.604 121 V N 2.683 122.791 119.914 0.322 0.000 2.421 121 V HA 0.284 4.404 4.120 -0.001 0.000 0.271 121 V C 0.776 176.921 176.094 0.086 0.000 1.031 121 V CA 0.285 62.680 62.300 0.158 0.000 1.032 121 V CB 0.678 32.589 31.823 0.147 0.000 1.009 121 V HN 0.732 nan 8.190 nan 0.000 0.477 122 N N 2.771 121.441 118.700 -0.049 0.000 2.508 122 N HA 0.087 4.827 4.740 -0.001 0.000 0.186 122 N C 0.039 175.519 175.510 -0.051 0.000 1.034 122 N CA 0.433 53.378 53.050 -0.175 0.000 0.885 122 N CB 0.585 38.890 38.487 -0.304 0.000 1.135 122 N HN 0.861 nan 8.380 nan 0.000 0.435 123 D N -0.229 120.171 120.400 0.001 0.000 2.579 123 D HA 0.479 5.118 4.640 -0.001 0.000 0.257 123 D C -1.241 175.095 176.300 0.059 0.000 1.176 123 D CA -0.457 53.567 54.000 0.040 0.000 0.914 123 D CB 2.213 43.045 40.800 0.053 0.000 1.431 123 D HN 0.062 nan 8.370 nan 0.000 0.454 124 L N -1.749 119.514 121.223 0.066 0.000 2.540 124 L HA 0.999 5.338 4.340 -0.001 0.000 0.256 124 L C -1.715 175.184 176.870 0.050 0.000 1.001 124 L CA -1.011 53.857 54.840 0.047 0.000 0.843 124 L CB 2.022 44.085 42.059 0.007 0.000 1.436 124 L HN 0.410 nan 8.230 nan 0.000 0.410 125 A N 1.672 124.513 122.820 0.035 0.000 2.374 125 A HA 0.795 5.114 4.320 -0.001 0.000 0.305 125 A C -1.097 176.415 177.584 -0.121 0.000 1.053 125 A CA -0.594 51.468 52.037 0.042 0.000 0.726 125 A CB 1.998 21.112 19.000 0.190 0.000 1.229 125 A HN 0.541 nan 8.150 nan 0.000 0.431 126 V N 2.697 122.511 119.914 -0.167 0.000 2.347 126 V HA 0.343 4.462 4.120 -0.001 0.000 0.280 126 V C -0.669 175.332 176.094 -0.155 0.000 1.021 126 V CA -0.409 61.696 62.300 -0.325 0.000 0.847 126 V CB 1.485 33.040 31.823 -0.447 0.000 0.990 126 V HN 0.883 nan 8.190 nan 0.000 0.444 127 D N 4.613 124.904 120.400 -0.182 0.000 2.454 127 D HA 0.320 4.959 4.640 -0.001 0.000 0.225 127 D C 0.700 176.992 176.300 -0.013 0.000 1.081 127 D CA -0.240 53.747 54.000 -0.021 0.000 0.864 127 D CB 1.350 42.194 40.800 0.073 0.000 1.040 127 D HN 0.425 nan 8.370 nan 0.000 0.517 128 L N 3.451 124.671 121.223 -0.004 0.000 2.492 128 L HA -0.006 4.333 4.340 -0.001 0.000 0.223 128 L C 1.779 178.636 176.870 -0.022 0.000 1.132 128 L CA -0.000 54.843 54.840 0.006 0.000 0.850 128 L CB 0.011 42.086 42.059 0.027 0.000 0.966 128 L HN 0.483 nan 8.230 nan 0.000 0.454 129 I N -0.378 120.142 120.570 -0.084 0.000 2.233 129 I HA -0.210 3.959 4.170 -0.001 0.000 0.243 129 I C 1.980 177.931 176.117 -0.277 0.000 1.093 129 I CA 1.753 62.919 61.300 -0.224 0.000 1.380 129 I CB -1.061 36.716 38.000 -0.371 0.000 1.067 129 I HN 0.317 nan 8.210 nan 0.000 0.413 130 H N 0.732 119.843 119.070 0.068 0.000 2.551 130 H HA 0.206 4.761 4.556 -0.001 0.000 0.271 130 H C -0.120 175.341 175.328 0.222 0.000 0.984 130 H CA -0.149 55.968 56.048 0.115 0.000 1.164 130 H CB 0.116 29.920 29.762 0.071 0.000 1.437 130 H HN 0.182 nan 8.280 nan 0.000 0.550 131 N N 0.507 119.331 118.700 0.206 0.000 2.708 131 N HA -0.201 4.539 4.740 -0.001 0.000 0.255 131 N C -1.357 174.203 175.510 0.083 0.000 1.046 131 N CA 0.851 53.971 53.050 0.116 0.000 0.715 131 N CB -1.513 37.020 38.487 0.077 0.000 0.895 131 N HN 0.235 nan 8.380 nan 0.000 0.545 132 F N -0.857 118.991 119.950 -0.170 0.000 2.599 132 F HA 0.597 5.124 4.527 -0.001 0.000 0.311 132 F C 0.182 175.613 175.800 -0.615 0.000 1.076 132 F CA -0.750 57.050 58.000 -0.334 0.000 0.937 132 F CB 1.810 40.602 39.000 -0.347 0.000 1.282 132 F HN -0.195 nan 8.300 nan 0.000 0.460 133 V N 2.652 122.272 119.914 -0.489 0.000 2.555 133 V HA 0.433 4.552 4.120 -0.001 0.000 0.302 133 V C -1.337 174.486 176.094 -0.452 0.000 1.038 133 V CA -0.970 60.989 62.300 -0.568 0.000 0.887 133 V CB 1.661 33.168 31.823 -0.527 0.000 0.991 133 V HN 0.485 nan 8.190 nan 0.000 0.434 134 Y N 4.258 124.557 120.300 -0.001 0.000 2.352 134 Y HA 0.731 5.280 4.550 -0.001 0.000 0.339 134 Y C -0.026 175.879 175.900 0.008 0.000 0.992 134 Y CA -1.292 56.824 58.100 0.027 0.000 1.100 134 Y CB 1.427 39.902 38.460 0.025 0.000 1.192 134 Y HN 0.402 nan 8.280 nan 0.000 0.458 135 I N 2.627 123.296 120.570 0.165 0.000 2.498 135 I HA 0.366 4.536 4.170 -0.001 0.000 0.290 135 I C -0.504 175.672 176.117 0.100 0.000 1.032 135 I CA -0.852 60.510 61.300 0.103 0.000 1.073 135 I CB 2.092 40.140 38.000 0.081 0.000 1.251 135 I HN 0.652 nan 8.210 nan 0.000 0.426 136 S N 2.607 118.355 115.700 0.080 0.000 2.537 136 S HA 0.407 4.877 4.470 -0.001 0.000 0.275 136 S C -0.567 174.067 174.600 0.057 0.000 1.272 136 S CA -0.604 57.634 58.200 0.064 0.000 1.050 136 S CB 1.660 64.892 63.200 0.054 0.000 0.961 136 S HN 0.597 nan 8.310 nan 0.000 0.496 137 D N 2.239 122.679 120.400 0.067 0.000 2.400 137 D HA 0.357 4.997 4.640 -0.001 0.000 0.272 137 D C -2.056 174.300 176.300 0.092 0.000 1.220 137 D CA -2.224 51.828 54.000 0.085 0.000 0.897 137 D CB 1.302 42.163 40.800 0.102 0.000 1.134 137 D HN 0.259 nan 8.370 nan 0.000 0.507 138 P HA 0.044 nan 4.420 nan 0.000 0.250 138 P C 0.336 177.723 177.300 0.144 0.000 1.239 138 P CA 0.036 63.198 63.100 0.104 0.000 0.756 138 P CB -0.404 31.348 31.700 0.087 0.000 1.013 139 A N 1.449 124.364 122.820 0.157 0.000 2.592 139 A HA -0.072 4.247 4.320 -0.001 0.000 0.234 139 A C -1.912 175.753 177.584 0.136 0.000 1.049 139 A CA -0.188 51.945 52.037 0.159 0.000 0.874 139 A CB -1.531 17.546 19.000 0.128 0.000 0.896 139 A HN 0.167 nan 8.150 nan 0.000 0.466 140 P HA 0.061 nan 4.420 nan 0.000 0.264 140 P C 0.518 177.871 177.300 0.090 0.000 1.179 140 P CA 0.775 63.940 63.100 0.108 0.000 0.763 140 P CB 0.335 32.087 31.700 0.088 0.000 0.806 141 D N 1.813 122.269 120.400 0.093 0.000 3.608 141 D HA -0.235 4.404 4.640 -0.001 0.000 0.152 141 D C 0.788 177.127 176.300 0.064 0.000 0.971 141 D CA 1.835 55.883 54.000 0.080 0.000 1.072 141 D CB -1.237 39.600 40.800 0.062 0.000 0.507 141 D HN 0.587 nan 8.370 nan 0.000 0.520 142 D N 0.758 121.183 120.400 0.042 0.000 2.349 142 D HA -0.055 4.584 4.640 -0.001 0.000 0.224 142 D C 0.987 177.311 176.300 0.040 0.000 1.029 142 D CA 0.536 54.553 54.000 0.029 0.000 0.879 142 D CB -0.086 40.718 40.800 0.006 0.000 0.906 142 D HN 0.161 nan 8.370 nan 0.000 0.528 143 K N 0.561 120.994 120.400 0.054 0.000 2.444 143 K HA 0.255 4.574 4.320 -0.001 0.000 0.193 143 K C 0.741 177.386 176.600 0.074 0.000 1.024 143 K CA -0.100 56.224 56.287 0.062 0.000 1.077 143 K CB 0.199 32.736 32.500 0.063 0.000 0.833 143 K HN 0.220 nan 8.250 nan 0.000 0.517 144 A N 1.489 124.355 122.820 0.077 0.000 2.520 144 A HA 0.433 4.752 4.320 -0.001 0.000 0.235 144 A C 0.237 177.866 177.584 0.075 0.000 1.065 144 A CA 0.453 52.539 52.037 0.082 0.000 0.764 144 A CB 0.192 19.241 19.000 0.082 0.000 1.002 144 A HN 0.310 nan 8.150 nan 0.000 0.502 145 A N 1.341 124.205 122.820 0.074 0.000 2.599 145 A HA 0.685 5.004 4.320 -0.001 0.000 0.290 145 A C -0.844 176.776 177.584 0.060 0.000 1.101 145 A CA -0.636 51.441 52.037 0.066 0.000 0.674 145 A CB 0.568 19.611 19.000 0.071 0.000 1.277 145 A HN 0.832 nan 8.150 nan 0.000 0.419 146 L N 0.261 121.513 121.223 0.047 0.000 2.375 146 L HA 0.633 4.972 4.340 -0.001 0.000 0.268 146 L C -0.743 176.171 176.870 0.073 0.000 1.058 146 L CA -0.589 54.285 54.840 0.056 0.000 0.803 146 L CB 1.475 43.552 42.059 0.030 0.000 1.212 146 L HN 0.582 nan 8.230 nan 0.000 0.451 147 I N 1.656 122.286 120.570 0.099 0.000 2.465 147 I HA 0.385 4.554 4.170 -0.001 0.000 0.291 147 I C -0.463 175.752 176.117 0.164 0.000 1.014 147 I CA -0.580 60.786 61.300 0.109 0.000 1.093 147 I CB 1.746 39.802 38.000 0.094 0.000 1.267 147 I HN 0.597 nan 8.210 nan 0.000 0.431 148 R N 5.510 126.124 120.500 0.189 0.000 2.445 148 R HA 0.811 5.150 4.340 -0.001 0.000 0.308 148 R C -1.736 174.682 176.300 0.196 0.000 0.961 148 R CA -0.747 55.543 56.100 0.315 0.000 0.862 148 R CB 1.778 32.325 30.300 0.411 0.000 1.144 148 R HN 0.315 nan 8.270 nan 0.000 0.447 149 V N 2.585 122.542 119.914 0.072 0.000 2.407 149 V HA 0.136 4.255 4.120 -0.001 0.000 0.291 149 V C -0.672 175.024 176.094 -0.664 0.000 1.018 149 V CA -0.824 61.368 62.300 -0.179 0.000 0.842 149 V CB 1.556 33.291 31.823 -0.147 0.000 0.996 149 V HN 0.795 nan 8.190 nan 0.000 0.426 150 D N 4.191 124.093 120.400 -0.831 0.000 2.352 150 D HA 0.246 4.886 4.640 -0.001 0.000 0.245 150 D C 0.944 176.904 176.300 -0.567 0.000 1.224 150 D CA -0.043 53.211 54.000 -1.245 0.000 0.879 150 D CB 1.419 41.789 40.800 -0.717 0.000 1.057 150 D HN 0.470 nan 8.370 nan 0.000 0.491 151 L N 2.960 123.899 121.223 -0.473 0.000 2.376 151 L HA -0.133 4.206 4.340 -0.001 0.000 0.219 151 L C 2.135 178.937 176.870 -0.113 0.000 1.133 151 L CA 0.470 55.194 54.840 -0.192 0.000 0.816 151 L CB -0.142 41.858 42.059 -0.099 0.000 0.933 151 L HN 0.409 nan 8.230 nan 0.000 0.449 152 Q N 0.563 120.287 119.800 -0.127 0.000 2.079 152 Q HA -0.162 4.178 4.340 -0.001 0.000 0.200 152 Q C 2.067 178.035 176.000 -0.053 0.000 0.974 152 Q CA 2.407 58.176 55.803 -0.057 0.000 0.840 152 Q CB -0.092 28.630 28.738 -0.027 0.000 0.898 152 Q HN 0.509 nan 8.270 nan 0.000 0.430 153 T N -5.661 108.845 114.554 -0.079 0.000 2.990 153 T HA 0.399 4.748 4.350 -0.001 0.000 0.250 153 T C 1.359 176.028 174.700 -0.052 0.000 1.041 153 T CA 0.470 62.539 62.100 -0.052 0.000 1.010 153 T CB 0.491 69.334 68.868 -0.041 0.000 1.003 153 T HN 0.455 nan 8.240 nan 0.000 0.499 154 G N 1.267 110.018 108.800 -0.082 0.000 2.176 154 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.253 154 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.253 154 G C -0.086 174.779 174.900 -0.058 0.000 0.979 154 G CA 0.062 45.124 45.100 -0.063 0.000 0.641 154 G HN 0.755 nan 8.290 nan 0.000 0.530 155 L N 1.471 122.651 121.223 -0.072 0.000 2.499 155 L HA 0.625 4.964 4.340 -0.001 0.000 0.273 155 L C 0.538 177.381 176.870 -0.046 0.000 1.195 155 L CA 0.706 55.522 54.840 -0.040 0.000 0.882 155 L CB 0.589 42.632 42.059 -0.026 0.000 1.133 155 L HN 0.966 nan 8.230 nan 0.000 0.483 156 A N 4.639 127.459 122.820 0.000 0.000 2.365 156 A HA 0.972 5.292 4.320 -0.001 0.000 0.318 156 A C -0.961 176.652 177.584 0.049 0.000 1.091 156 A CA -0.021 52.029 52.037 0.022 0.000 0.763 156 A CB 1.507 20.524 19.000 0.029 0.000 1.248 156 A HN 1.254 nan 8.150 nan 0.000 0.442 157 A N 1.512 124.373 122.820 0.069 0.000 2.517 157 A HA 0.710 5.030 4.320 -0.001 0.000 0.297 157 A C -0.434 177.194 177.584 0.074 0.000 1.050 157 A CA -0.623 51.456 52.037 0.069 0.000 0.694 157 A CB 1.030 20.073 19.000 0.072 0.000 1.277 157 A HN 0.954 nan 8.150 nan 0.000 0.400 158 R N 0.993 121.531 120.500 0.063 0.000 2.340 158 R HA 0.561 4.901 4.340 -0.001 0.000 0.300 158 R C -0.437 175.890 176.300 0.046 0.000 1.069 158 R CA 0.059 56.195 56.100 0.061 0.000 0.984 158 R CB 0.624 30.960 30.300 0.061 0.000 1.003 158 R HN 1.056 nan 8.270 nan 0.000 0.459 159 V N 1.834 121.769 119.914 0.034 0.000 3.078 159 V HA 0.448 4.568 4.120 -0.001 0.000 0.311 159 V C 0.410 176.495 176.094 -0.016 0.000 1.138 159 V CA -1.032 61.264 62.300 -0.005 0.000 1.007 159 V CB 1.804 33.606 31.823 -0.035 0.000 1.045 159 V HN 0.998 nan 8.190 nan 0.000 0.432 160 L N -0.808 120.371 121.223 -0.074 0.000 4.496 160 L HA -0.170 4.170 4.340 -0.001 0.000 0.419 160 L C 0.907 177.871 176.870 0.157 0.000 1.139 160 L CA 1.271 56.054 54.840 -0.096 0.000 0.975 160 L CB -0.854 41.123 42.059 -0.138 0.000 2.099 160 L HN 1.069 nan 8.230 nan 0.000 0.818 161 Q N 0.646 120.543 119.800 0.162 0.000 2.263 161 Q HA 0.276 4.615 4.340 -0.001 0.000 0.289 161 Q C 1.475 177.587 176.000 0.186 0.000 1.061 161 Q CA 1.232 57.125 55.803 0.150 0.000 0.927 161 Q CB 0.489 29.291 28.738 0.106 0.000 1.154 161 Q HN 0.399 nan 8.270 nan 0.000 0.378 162 G N 2.872 111.736 108.800 0.106 0.000 2.184 162 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.264 162 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.264 162 G C -0.496 174.385 174.900 -0.032 0.000 0.975 162 G CA 0.260 45.375 45.100 0.026 0.000 0.642 162 G HN 0.639 nan 8.290 nan 0.000 0.536 163 Y N 1.092 121.364 120.300 -0.047 0.000 2.326 163 Y HA 0.461 5.011 4.550 -0.001 0.000 0.333 163 Y C -1.630 174.202 175.900 -0.113 0.000 1.240 163 Y CA -1.832 56.228 58.100 -0.067 0.000 1.365 163 Y CB 0.638 39.057 38.460 -0.068 0.000 1.289 163 Y HN -0.034 nan 8.280 nan 0.000 0.548 164 P HA 0.110 nan 4.420 nan 0.000 0.264 164 P C 0.491 177.602 177.300 -0.316 0.000 1.193 164 P CA 1.526 64.552 63.100 -0.123 0.000 0.763 164 P CB 0.459 32.133 31.700 -0.043 0.000 0.810 165 G N 2.698 111.056 108.800 -0.737 0.000 2.213 165 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.236 165 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.236 165 G C 0.607 175.227 174.900 -0.466 0.000 0.991 165 G CA 0.018 44.383 45.100 -1.225 0.000 0.629 165 G HN 0.451 nan 8.290 nan 0.000 0.517 166 I N 0.538 120.976 120.570 -0.220 0.000 3.873 166 I HA 0.441 4.610 4.170 -0.001 0.000 0.284 166 I C 1.814 177.921 176.117 -0.016 0.000 1.186 166 I CA 0.893 62.155 61.300 -0.064 0.000 1.362 166 I CB -0.954 37.045 38.000 -0.001 0.000 1.432 166 I HN 0.380 nan 8.210 nan 0.000 0.454 167 A N 4.221 127.028 122.820 -0.021 0.000 2.386 167 A HA 0.432 4.752 4.320 -0.001 0.000 0.248 167 A C -2.184 175.419 177.584 0.031 0.000 1.082 167 A CA -0.657 51.386 52.037 0.010 0.000 0.789 167 A CB -0.753 18.241 19.000 -0.010 0.000 1.025 167 A HN 0.050 nan 8.150 nan 0.000 0.490 168 P HA 0.269 nan 4.420 nan 0.000 0.276 168 P C -0.546 176.797 177.300 0.072 0.000 1.261 168 P CA -0.220 62.948 63.100 0.113 0.000 0.800 168 P CB 0.716 32.513 31.700 0.162 0.000 1.066 169 E N -0.438 119.821 120.200 0.098 0.000 2.254 169 E HA 0.170 4.519 4.350 -0.001 0.000 0.261 169 E C -0.436 176.154 176.600 -0.016 0.000 1.051 169 E CA -0.538 55.890 56.400 0.046 0.000 0.902 169 E CB 0.423 30.167 29.700 0.075 0.000 1.168 169 E HN 0.364 nan 8.360 nan 0.000 0.423 170 D N 2.117 122.463 120.400 -0.091 0.000 2.713 170 D HA 0.153 4.792 4.640 -0.001 0.000 0.229 170 D C -0.955 175.298 176.300 -0.079 0.000 1.136 170 D CA -0.092 53.767 54.000 -0.234 0.000 1.010 170 D CB -0.708 39.977 40.800 -0.190 0.000 1.084 170 D HN 0.347 nan 8.370 nan 0.000 0.495 171 I N -1.494 119.119 120.570 0.071 0.000 2.582 171 I HA 0.547 4.716 4.170 -0.001 0.000 0.292 171 I C -1.017 175.331 176.117 0.385 0.000 1.066 171 I CA -1.027 60.387 61.300 0.190 0.000 1.053 171 I CB 2.272 40.365 38.000 0.154 0.000 1.241 171 I HN -0.291 nan 8.210 nan 0.000 0.421 172 D N 5.354 125.932 120.400 0.298 0.000 2.175 172 D HA 0.399 5.039 4.640 -0.001 0.000 0.248 172 D C -0.615 175.818 176.300 0.221 0.000 1.047 172 D CA -0.189 53.976 54.000 0.275 0.000 0.883 172 D CB 2.579 43.488 40.800 0.181 0.000 1.180 172 D HN 0.436 nan 8.370 nan 0.000 0.438 173 L N 2.680 124.051 121.223 0.247 0.000 2.281 173 L HA 0.310 4.649 4.340 -0.001 0.000 0.285 173 L C -1.102 175.830 176.870 0.103 0.000 1.074 173 L CA -0.207 54.712 54.840 0.132 0.000 0.817 173 L CB 0.800 42.940 42.059 0.135 0.000 1.168 173 L HN 0.095 nan 8.230 nan 0.000 0.434 174 V N 7.039 126.981 119.914 0.046 0.000 2.531 174 V HA 0.516 4.636 4.120 -0.001 0.000 0.301 174 V C -0.159 175.931 176.094 -0.005 0.000 1.034 174 V CA -0.491 61.834 62.300 0.042 0.000 0.865 174 V CB 1.811 33.657 31.823 0.038 0.000 0.995 174 V HN 0.601 nan 8.190 nan 0.000 0.424 175 I N 3.213 123.801 120.570 0.029 0.000 2.466 175 I HA 0.435 4.605 4.170 -0.001 0.000 0.289 175 I C 0.101 176.254 176.117 0.060 0.000 1.026 175 I CA -0.445 60.850 61.300 -0.008 0.000 1.078 175 I CB 1.740 39.705 38.000 -0.057 0.000 1.249 175 I HN 0.686 nan 8.210 nan 0.000 0.429 176 D N 5.235 125.653 120.400 0.030 0.000 2.701 176 D HA -0.203 4.436 4.640 -0.001 0.000 0.235 176 D C 1.160 177.503 176.300 0.071 0.000 1.155 176 D CA 1.684 55.723 54.000 0.066 0.000 0.649 176 D CB -0.674 40.199 40.800 0.122 0.000 1.050 176 D HN 1.121 nan 8.370 nan 0.000 0.425 177 G N -2.100 106.729 108.800 0.048 0.000 2.184 177 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.264 177 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.264 177 G C 0.372 175.311 174.900 0.064 0.000 0.975 177 G CA 0.426 45.555 45.100 0.050 0.000 0.642 177 G HN 0.894 nan 8.290 nan 0.000 0.536 178 V N 2.962 122.930 119.914 0.089 0.000 2.384 178 V HA 0.521 4.641 4.120 -0.001 0.000 0.287 178 V C -1.606 174.553 176.094 0.109 0.000 1.020 178 V CA -1.655 60.707 62.300 0.104 0.000 0.850 178 V CB 1.938 33.847 31.823 0.143 0.000 0.987 178 V HN 0.193 nan 8.190 nan 0.000 0.436 179 P HA 0.168 nan 4.420 nan 0.000 0.275 179 P C -0.194 177.174 177.300 0.113 0.000 1.227 179 P CA -0.038 63.118 63.100 0.093 0.000 0.781 179 P CB 1.132 32.873 31.700 0.070 0.000 0.906 180 V N 4.373 124.372 119.914 0.141 0.000 2.694 180 V HA -0.040 4.080 4.120 -0.001 0.000 0.306 180 V C 0.802 176.942 176.094 0.076 0.000 1.054 180 V CA 0.849 63.237 62.300 0.148 0.000 1.161 180 V CB -0.637 31.321 31.823 0.225 0.000 0.916 180 V HN 0.567 nan 8.190 nan 0.000 0.490 181 Q N 4.326 124.154 119.800 0.048 0.000 2.289 181 Q HA 0.588 4.927 4.340 -0.001 0.000 0.270 181 Q C -1.307 174.679 176.000 -0.023 0.000 1.038 181 Q CA -0.559 55.249 55.803 0.008 0.000 0.812 181 Q CB 2.878 31.623 28.738 0.012 0.000 1.300 181 Q HN 0.633 nan 8.270 nan 0.000 0.427 182 I N 1.403 121.951 120.570 -0.038 0.000 2.362 182 I HA 0.395 4.565 4.170 -0.001 0.000 0.289 182 I C 0.590 176.672 176.117 -0.059 0.000 0.994 182 I CA -0.722 60.538 61.300 -0.068 0.000 1.158 182 I CB 1.678 39.639 38.000 -0.065 0.000 1.315 182 I HN 0.656 nan 8.210 nan 0.000 0.451 183 G N 5.894 114.650 108.800 -0.073 0.000 2.378 183 G HA2 0.307 4.266 3.960 -0.001 0.000 0.255 183 G HA3 0.307 4.266 3.960 -0.001 0.000 0.255 183 G C -0.299 174.566 174.900 -0.059 0.000 1.270 183 G CA -0.346 44.719 45.100 -0.058 0.000 0.876 183 G HN 0.482 nan 8.290 nan 0.000 0.521 184 Q N 2.073 121.849 119.800 -0.040 0.000 2.204 184 Q HA 0.251 4.591 4.340 -0.001 0.000 0.254 184 Q C -1.603 174.378 176.000 -0.032 0.000 0.981 184 Q CA -1.952 53.830 55.803 -0.034 0.000 0.897 184 Q CB 1.667 30.393 28.738 -0.021 0.000 1.273 184 Q HN 0.245 nan 8.270 nan 0.000 0.464 185 P HA -0.151 nan 4.420 nan 0.000 0.219 185 P C 0.464 177.753 177.300 -0.018 0.000 1.146 185 P CA 1.282 64.367 63.100 -0.025 0.000 0.808 185 P CB 0.222 31.910 31.700 -0.021 0.000 0.779 186 D N -1.814 118.577 120.400 -0.015 0.000 2.355 186 D HA 0.058 4.697 4.640 -0.001 0.000 0.218 186 D C 1.467 177.761 176.300 -0.011 0.000 1.004 186 D CA 0.812 54.805 54.000 -0.011 0.000 0.880 186 D CB -0.798 39.998 40.800 -0.007 0.000 0.911 186 D HN 0.235 nan 8.370 nan 0.000 0.528 187 G N -0.003 108.788 108.800 -0.015 0.000 2.176 187 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.232 187 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.232 187 G C 0.532 175.424 174.900 -0.013 0.000 0.986 187 G CA 0.424 45.515 45.100 -0.015 0.000 0.643 187 G HN 0.782 nan 8.290 nan 0.000 0.522 188 T N -1.424 113.123 114.554 -0.011 0.000 2.813 188 T HA 0.615 4.964 4.350 -0.001 0.000 0.297 188 T C 0.038 174.730 174.700 -0.012 0.000 1.036 188 T CA 0.031 62.126 62.100 -0.008 0.000 1.044 188 T CB 2.490 71.356 68.868 -0.003 0.000 0.993 188 T HN 0.942 nan 8.240 nan 0.000 0.535 189 V N 2.540 122.450 119.914 -0.008 0.000 2.483 189 V HA 0.589 4.709 4.120 -0.001 0.000 0.297 189 V C -0.315 175.777 176.094 -0.004 0.000 1.027 189 V CA -0.957 61.336 62.300 -0.011 0.000 0.855 189 V CB 0.893 32.711 31.823 -0.008 0.000 0.995 189 V HN 1.045 nan 8.190 nan 0.000 0.424 190 I N 1.721 122.285 120.570 -0.010 0.000 2.785 190 I HA 0.716 4.886 4.170 -0.001 0.000 0.302 190 I C -0.295 175.806 176.117 -0.028 0.000 1.069 190 I CA -1.085 60.211 61.300 -0.006 0.000 1.045 190 I CB 1.931 39.931 38.000 0.000 0.000 1.236 190 I HN 0.409 nan 8.210 nan 0.000 0.429 191 R N 3.829 124.305 120.500 -0.040 0.000 2.221 191 R HA 0.464 4.804 4.340 -0.001 0.000 0.327 191 R C -2.341 173.753 176.300 -0.343 0.000 1.033 191 R CA -1.473 54.551 56.100 -0.126 0.000 0.887 191 R CB 0.562 30.814 30.300 -0.080 0.000 1.057 191 R HN 0.524 nan 8.270 nan 0.000 0.455 192 P HA 0.131 nan 4.420 nan 0.000 0.277 192 P C -1.155 175.505 177.300 -1.066 0.000 1.240 192 P CA -0.433 62.419 63.100 -0.414 0.000 0.798 192 P CB 0.926 32.556 31.700 -0.117 0.000 0.979 193 H N 1.221 120.077 119.070 -0.357 0.000 2.970 193 H HA 0.387 4.942 4.556 -0.001 0.000 0.315 193 H C -0.552 174.702 175.328 -0.125 0.000 0.992 193 H CA -0.654 55.080 56.048 -0.524 0.000 1.363 193 H CB 0.842 30.457 29.762 -0.244 0.000 1.532 193 H HN 0.105 nan 8.280 nan 0.000 0.514 194 L N 2.279 123.618 121.223 0.194 0.000 2.329 194 L HA 0.521 4.861 4.340 -0.001 0.000 0.279 194 L C 1.275 178.302 176.870 0.262 0.000 1.014 194 L CA -0.228 54.775 54.840 0.270 0.000 0.814 194 L CB 1.416 43.661 42.059 0.310 0.000 1.257 194 L HN 0.816 nan 8.230 nan 0.000 0.424 195 G N 1.498 110.400 108.800 0.169 0.000 2.624 195 G HA2 0.254 4.213 3.960 -0.001 0.000 0.217 195 G HA3 0.254 4.213 3.960 -0.001 0.000 0.217 195 G C -0.144 174.819 174.900 0.106 0.000 1.506 195 G CA -0.437 44.738 45.100 0.125 0.000 1.072 195 G HN 0.376 nan 8.290 nan 0.000 0.568 196 V N 1.446 121.405 119.914 0.074 0.000 2.583 196 V HA 0.029 4.149 4.120 -0.001 0.000 0.302 196 V C 0.844 176.978 176.094 0.066 0.000 1.033 196 V CA 1.330 63.669 62.300 0.064 0.000 1.194 196 V CB 0.529 32.379 31.823 0.045 0.000 0.879 196 V HN 0.835 nan 8.190 nan 0.000 0.482 197 N N 4.947 123.687 118.700 0.066 0.000 3.233 197 N HA 0.240 4.979 4.740 -0.001 0.000 0.244 197 N C 0.709 176.255 175.510 0.060 0.000 1.007 197 N CA 0.859 53.939 53.050 0.050 0.000 1.103 197 N CB 0.239 38.761 38.487 0.059 0.000 1.573 197 N HN 0.687 nan 8.380 nan 0.000 0.694 198 G N 1.706 110.549 108.800 0.072 0.000 2.370 198 G HA2 0.519 4.479 3.960 -0.001 0.000 0.272 198 G HA3 0.519 4.479 3.960 -0.001 0.000 0.272 198 G C -0.024 174.935 174.900 0.097 0.000 1.208 198 G CA -0.213 44.941 45.100 0.090 0.000 0.856 198 G HN 0.480 nan 8.290 nan 0.000 0.500 199 I N -0.447 120.190 120.570 0.112 0.000 2.802 199 I HA 0.846 5.015 4.170 -0.001 0.000 0.298 199 I C -1.394 174.811 176.117 0.147 0.000 1.176 199 I CA -1.377 59.998 61.300 0.125 0.000 1.025 199 I CB 2.533 40.601 38.000 0.113 0.000 1.243 199 I HN 0.450 nan 8.210 nan 0.000 0.424 200 V N 5.645 125.663 119.914 0.173 0.000 2.924 200 V HA 0.463 4.583 4.120 -0.001 0.000 0.300 200 V C -1.084 175.146 176.094 0.227 0.000 1.227 200 V CA -0.420 61.990 62.300 0.184 0.000 0.954 200 V CB 2.428 34.347 31.823 0.160 0.000 1.055 200 V HN 0.761 nan 8.190 nan 0.000 0.429 201 L N 4.957 126.302 121.223 0.204 0.000 2.371 201 L HA 0.438 4.778 4.340 -0.001 0.000 0.272 201 L C 0.162 177.153 176.870 0.201 0.000 1.124 201 L CA -0.469 54.496 54.840 0.209 0.000 0.816 201 L CB 1.209 43.378 42.059 0.184 0.000 1.129 201 L HN 0.885 nan 8.230 nan 0.000 0.448 202 D N 1.852 122.387 120.400 0.224 0.000 2.363 202 D HA 0.077 4.716 4.640 -0.001 0.000 0.240 202 D C 0.831 177.226 176.300 0.158 0.000 1.236 202 D CA -0.051 54.050 54.000 0.168 0.000 0.927 202 D CB 0.927 41.790 40.800 0.105 0.000 1.150 202 D HN 0.522 nan 8.370 nan 0.000 0.458 203 A N 0.172 123.094 122.820 0.170 0.000 2.121 203 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 203 A C 1.587 179.242 177.584 0.118 0.000 1.154 203 A CA 0.944 53.055 52.037 0.123 0.000 0.679 203 A CB -0.612 18.440 19.000 0.088 0.000 0.795 203 A HN 0.581 nan 8.150 nan 0.000 0.458 204 E N -0.377 119.918 120.200 0.158 0.000 2.489 204 E HA 0.052 4.401 4.350 -0.001 0.000 0.193 204 E C 0.024 176.670 176.600 0.077 0.000 1.057 204 E CA 0.247 56.717 56.400 0.117 0.000 0.866 204 E CB -0.217 29.574 29.700 0.151 0.000 0.916 204 E HN 0.610 nan 8.360 nan 0.000 0.500 205 N N 0.122 118.878 118.700 0.092 0.000 2.714 205 N HA -0.271 4.468 4.740 -0.001 0.000 0.250 205 N C 0.689 176.235 175.510 0.061 0.000 1.117 205 N CA 1.174 54.274 53.050 0.084 0.000 0.719 205 N CB -0.974 37.539 38.487 0.042 0.000 1.081 205 N HN 0.449 nan 8.380 nan 0.000 0.557 206 E N -1.239 118.982 120.200 0.034 0.000 2.045 206 E HA 0.017 4.367 4.350 -0.001 0.000 0.190 206 E C -0.280 176.144 176.600 -0.294 0.000 0.968 206 E CA 0.552 56.874 56.400 -0.130 0.000 0.813 206 E CB 0.279 29.906 29.700 -0.121 0.000 0.780 206 E HN 0.411 nan 8.360 nan 0.000 0.455 207 W N 0.881 122.129 121.300 -0.086 0.000 2.573 207 W HA 0.415 5.075 4.660 -0.001 0.000 0.326 207 W C -0.903 175.487 176.519 -0.216 0.000 1.049 207 W CA -0.930 56.271 57.345 -0.240 0.000 1.220 207 W CB 1.205 30.400 29.460 -0.442 0.000 1.373 207 W HN 0.039 nan 8.180 nan 0.000 0.507 208 L N 4.300 125.508 121.223 -0.024 0.000 2.265 208 L HA 0.458 4.797 4.340 -0.001 0.000 0.289 208 L C -1.095 175.665 176.870 -0.183 0.000 1.033 208 L CA -0.742 54.072 54.840 -0.044 0.000 0.814 208 L CB -0.160 41.818 42.059 -0.135 0.000 1.203 208 L HN 0.316 nan 8.230 nan 0.000 0.423 209 Y N 5.383 125.680 120.300 -0.005 0.000 2.299 209 Y HA 0.526 5.076 4.550 -0.001 0.000 0.326 209 Y C -0.238 175.661 175.900 -0.001 0.000 1.164 209 Y CA -0.158 57.907 58.100 -0.059 0.000 1.234 209 Y CB 1.066 39.441 38.460 -0.143 0.000 1.219 209 Y HN 0.404 nan 8.280 nan 0.000 0.497 210 L N 2.953 124.252 121.223 0.127 0.000 2.372 210 L HA 0.388 4.728 4.340 -0.001 0.000 0.273 210 L C -0.394 176.579 176.870 0.172 0.000 0.989 210 L CA -0.556 54.355 54.840 0.119 0.000 0.841 210 L CB 1.754 43.863 42.059 0.084 0.000 1.225 210 L HN 0.511 nan 8.230 nan 0.000 0.414 211 S N 4.827 120.605 115.700 0.129 0.000 2.577 211 S HA 0.547 5.016 4.470 -0.001 0.000 0.294 211 S C -2.379 172.282 174.600 0.101 0.000 1.161 211 S CA -1.447 56.822 58.200 0.115 0.000 1.143 211 S CB 0.820 64.058 63.200 0.064 0.000 0.991 211 S HN 0.224 nan 8.310 nan 0.000 0.475 215 S N 0.185 115.948 115.700 0.106 0.000 2.537 215 S HA 0.384 4.853 4.470 -0.001 0.000 0.271 215 S C 0.474 175.093 174.600 0.031 0.000 1.148 215 S CA -0.047 58.214 58.200 0.102 0.000 0.868 215 S CB 1.095 64.389 63.200 0.157 0.000 1.115 215 S HN 0.438 nan 8.310 nan 0.000 0.461 216 T N 0.271 114.838 114.554 0.023 0.000 3.223 216 T HA 0.475 4.825 4.350 -0.001 0.000 0.259 216 T C 0.385 175.045 174.700 -0.067 0.000 1.015 216 T CA -0.204 61.873 62.100 -0.038 0.000 0.908 216 T CB -0.166 68.686 68.868 -0.026 0.000 1.054 216 T HN 0.303 nan 8.240 nan 0.000 0.567 220 R N 1.088 121.587 120.500 -0.002 0.000 2.692 220 R HA 0.896 5.236 4.340 -0.001 0.000 0.269 220 R C -2.367 173.950 176.300 0.028 0.000 1.030 220 R CA -0.900 55.061 56.100 -0.231 0.000 0.882 220 R CB 2.765 32.544 30.300 -0.868 0.000 1.250 220 R HN 0.752 nan 8.270 nan 0.000 0.465 221 I N 0.931 121.555 120.570 0.089 0.000 2.722 221 I HA 0.386 4.555 4.170 -0.001 0.000 0.295 221 I C -0.945 175.165 176.117 -0.012 0.000 1.161 221 I CA -1.210 60.148 61.300 0.097 0.000 1.032 221 I CB 2.577 40.530 38.000 -0.079 0.000 1.244 221 I HN 0.652 nan 8.210 nan 0.000 0.421 222 K N 3.730 123.946 120.400 -0.306 0.000 2.401 222 K HA 0.105 4.424 4.320 -0.001 0.000 0.278 222 K C 1.251 177.598 176.600 -0.423 0.000 1.018 222 K CA 0.367 56.286 56.287 -0.613 0.000 0.981 222 K CB 0.944 32.990 32.500 -0.757 0.000 0.933 222 K HN 0.736 nan 8.250 nan 0.000 0.477 223 S N 1.964 117.449 115.700 -0.358 0.000 2.399 223 S HA -0.211 4.258 4.470 -0.001 0.000 0.231 223 S C 2.010 176.317 174.600 -0.489 0.000 1.022 223 S CA 1.080 59.093 58.200 -0.311 0.000 0.983 223 S CB -0.245 62.969 63.200 0.023 0.000 0.803 223 S HN 0.672 nan 8.310 nan 0.000 0.480 224 A N 2.036 124.579 122.820 -0.462 0.000 1.972 224 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 224 A C 1.933 179.250 177.584 -0.445 0.000 1.169 224 A CA 1.583 53.296 52.037 -0.541 0.000 0.635 224 A CB -0.581 18.249 19.000 -0.284 0.000 0.810 224 A HN 0.542 nan 8.150 nan 0.000 0.446 225 D N -0.612 119.559 120.400 -0.381 0.000 2.149 225 D HA -0.054 4.585 4.640 -0.001 0.000 0.206 225 D C 1.796 177.893 176.300 -0.339 0.000 0.967 225 D CA 0.830 54.644 54.000 -0.310 0.000 0.848 225 D CB -0.427 40.220 40.800 -0.255 0.000 0.998 225 D HN 0.318 nan 8.370 nan 0.000 0.474 226 L N 1.378 122.356 121.223 -0.408 0.000 2.191 226 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 226 L C 1.876 178.485 176.870 -0.436 0.000 1.103 226 L CA 1.344 55.930 54.840 -0.424 0.000 0.769 226 L CB -0.587 41.090 42.059 -0.636 0.000 0.908 226 L HN -0.040 nan 8.230 nan 0.000 0.438 227 S N -1.623 113.710 115.700 -0.610 0.000 2.631 227 S HA 0.067 4.536 4.470 -0.001 0.000 0.217 227 S C 0.819 175.006 174.600 -0.690 0.000 0.958 227 S CA -0.309 57.235 58.200 -1.094 0.000 0.920 227 S CB -0.827 61.635 63.200 -1.231 0.000 0.776 227 S HN 0.459 nan 8.310 nan 0.000 0.517 228 N N 1.920 120.388 118.700 -0.386 0.000 2.558 228 N HA 0.292 5.031 4.740 -0.001 0.000 0.233 228 N C 0.474 175.916 175.510 -0.113 0.000 1.038 228 N CA -0.462 52.462 53.050 -0.210 0.000 0.934 228 N CB 0.371 38.743 38.487 -0.191 0.000 1.175 228 N HN 0.312 nan 8.380 nan 0.000 0.512 229 L N 1.618 122.826 121.223 -0.025 0.000 2.549 229 L HA -0.042 4.298 4.340 -0.001 0.000 0.229 229 L C 1.725 178.598 176.870 0.004 0.000 1.158 229 L CA 0.520 55.379 54.840 0.031 0.000 0.842 229 L CB -0.044 42.079 42.059 0.107 0.000 0.952 229 L HN 0.467 nan 8.230 nan 0.000 0.452 230 Q N 0.127 119.917 119.800 -0.018 0.000 2.378 230 Q HA 0.106 4.445 4.340 -0.001 0.000 0.205 230 Q C 0.677 176.657 176.000 -0.033 0.000 0.954 230 Q CA 0.539 56.331 55.803 -0.020 0.000 0.901 230 Q CB 0.128 28.853 28.738 -0.021 0.000 0.981 230 Q HN 0.476 nan 8.270 nan 0.000 0.483 231 L N 2.152 123.343 121.223 -0.054 0.000 2.331 231 L HA 0.143 4.482 4.340 -0.001 0.000 0.278 231 L C 0.911 177.742 176.870 -0.065 0.000 1.106 231 L CA -0.434 54.365 54.840 -0.068 0.000 0.824 231 L CB 0.762 42.762 42.059 -0.099 0.000 1.142 231 L HN 0.018 nan 8.230 nan 0.000 0.443 232 T N -2.230 112.289 114.554 -0.059 0.000 2.788 232 T HA 0.063 4.412 4.350 -0.001 0.000 0.287 232 T C 0.813 175.447 174.700 -0.110 0.000 1.007 232 T CA -0.735 61.332 62.100 -0.056 0.000 1.005 232 T CB 1.075 69.925 68.868 -0.030 0.000 1.012 232 T HN 0.502 nan 8.240 nan 0.000 0.530 233 D N 0.914 121.243 120.400 -0.118 0.000 2.133 233 D HA -0.098 4.542 4.640 -0.001 0.000 0.195 233 D C 2.345 178.390 176.300 -0.424 0.000 0.997 233 D CA 1.851 55.686 54.000 -0.276 0.000 0.840 233 D CB -0.820 39.882 40.800 -0.163 0.000 0.947 233 D HN 0.750 nan 8.370 nan 0.000 0.452 234 A N 0.810 123.549 122.820 -0.135 0.000 1.902 234 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 234 A C 2.099 179.639 177.584 -0.072 0.000 1.181 234 A CA 1.587 53.615 52.037 -0.015 0.000 0.623 234 A CB -0.520 18.539 19.000 0.098 0.000 0.818 234 A HN 0.220 nan 8.150 nan 0.000 0.443 235 E N -0.126 120.024 120.200 -0.082 0.000 2.051 235 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 235 E C 1.950 178.480 176.600 -0.116 0.000 0.991 235 E CA 1.191 57.545 56.400 -0.077 0.000 0.799 235 E CB -0.310 29.351 29.700 -0.066 0.000 0.748 235 E HN 0.613 nan 8.360 nan 0.000 0.449 236 L N 0.349 121.467 121.223 -0.176 0.000 2.042 236 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 236 L C 2.578 179.319 176.870 -0.214 0.000 1.076 236 L CA 1.250 55.968 54.840 -0.204 0.000 0.749 236 L CB -0.699 41.215 42.059 -0.242 0.000 0.893 236 L HN 0.264 nan 8.230 nan 0.000 0.432 237 G N -1.149 107.460 108.800 -0.318 0.000 2.422 237 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 237 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 237 G C 1.686 176.575 174.900 -0.019 0.000 1.146 237 G CA 0.914 45.890 45.100 -0.207 0.000 0.769 237 G HN 0.356 nan 8.290 nan 0.000 0.547 238 S N 0.016 115.706 115.700 -0.015 0.000 2.474 238 S HA 0.012 4.481 4.470 -0.001 0.000 0.235 238 S C 1.927 176.534 174.600 0.012 0.000 0.997 238 S CA 0.839 59.049 58.200 0.017 0.000 0.949 238 S CB -0.005 63.202 63.200 0.012 0.000 0.766 238 S HN 0.448 nan 8.310 nan 0.000 0.517 239 K N 0.370 120.760 120.400 -0.016 0.000 2.374 239 K HA 0.282 4.601 4.320 -0.001 0.000 0.196 239 K C -0.051 176.572 176.600 0.038 0.000 1.023 239 K CA 0.022 56.307 56.287 -0.004 0.000 1.103 239 K CB 0.326 32.792 32.500 -0.056 0.000 0.848 239 K HN 0.315 nan 8.250 nan 0.000 0.528 240 I N 2.179 122.769 120.570 0.033 0.000 2.529 240 I HA 0.009 4.179 4.170 -0.001 0.000 0.284 240 I C 0.164 176.356 176.117 0.126 0.000 1.082 240 I CA 0.111 61.455 61.300 0.073 0.000 1.406 240 I CB 0.793 38.812 38.000 0.033 0.000 1.405 240 I HN 0.049 nan 8.210 nan 0.000 0.548 241 E N 5.631 125.918 120.200 0.145 0.000 2.195 241 E HA 0.362 4.711 4.350 -0.001 0.000 0.271 241 E C -0.584 176.109 176.600 0.156 0.000 0.923 241 E CA -1.003 55.463 56.400 0.110 0.000 0.790 241 E CB 2.133 31.835 29.700 0.003 0.000 1.155 241 E HN 0.413 nan 8.360 nan 0.000 0.402 242 R N 2.267 122.828 120.500 0.101 0.000 2.347 242 R HA 0.028 4.368 4.340 -0.001 0.000 0.304 242 R C -0.131 176.095 176.300 -0.124 0.000 1.072 242 R CA 0.213 56.224 56.100 -0.148 0.000 0.980 242 R CB 0.338 30.522 30.300 -0.193 0.000 0.986 242 R HN 0.669 nan 8.270 nan 0.000 0.448 243 Y N 3.026 123.155 120.300 -0.285 0.000 2.353 243 Y HA 0.158 4.707 4.550 -0.001 0.000 0.294 243 Y C 0.148 175.941 175.900 -0.178 0.000 1.135 243 Y CA 1.145 59.121 58.100 -0.205 0.000 1.176 243 Y CB 0.574 38.957 38.460 -0.128 0.000 1.124 243 Y HN 0.704 nan 8.280 nan 0.000 0.537 244 S N -1.066 114.514 115.700 -0.201 0.000 2.655 244 S HA 0.204 4.674 4.470 -0.001 0.000 0.266 244 S C -1.086 173.416 174.600 -0.164 0.000 1.149 244 S CA -1.084 56.979 58.200 -0.228 0.000 0.818 244 S CB 1.394 64.474 63.200 -0.199 0.000 1.130 244 S HN 0.304 nan 8.310 nan 0.000 0.476 245 E N 0.919 121.045 120.200 -0.123 0.000 2.408 245 E HA 0.412 4.762 4.350 -0.001 0.000 0.259 245 E C -0.452 176.060 176.600 -0.147 0.000 1.110 245 E CA -0.192 56.145 56.400 -0.104 0.000 0.929 245 E CB 0.437 30.115 29.700 -0.036 0.000 0.971 245 E HN 0.684 nan 8.360 nan 0.000 0.438 246 K N 1.683 121.930 120.400 -0.255 0.000 2.615 246 K HA 0.539 4.859 4.320 -0.001 0.000 0.291 246 K C -3.014 173.274 176.600 -0.520 0.000 1.017 246 K CA -1.555 54.425 56.287 -0.511 0.000 0.882 246 K CB 2.120 34.433 32.500 -0.312 0.000 1.522 246 K HN 0.205 nan 8.250 nan 0.000 0.412 247 P HA 0.361 nan 4.420 nan 0.000 0.286 247 P C -0.310 176.852 177.300 -0.230 0.000 1.292 247 P CA -0.785 62.106 63.100 -0.348 0.000 0.842 247 P CB 0.728 32.240 31.700 -0.314 0.000 1.207 248 I N 0.571 121.042 120.570 -0.165 0.000 2.668 248 I HA 0.027 4.197 4.170 -0.001 0.000 0.285 248 I C 0.912 176.880 176.117 -0.248 0.000 1.168 248 I CA 0.809 61.984 61.300 -0.208 0.000 1.424 248 I CB -0.552 37.307 38.000 -0.235 0.000 1.377 248 I HN 0.511 nan 8.210 nan 0.000 0.560 249 C N 3.422 122.576 119.300 -0.244 0.000 3.320 249 C HA 0.570 5.029 4.460 -0.001 0.000 0.335 249 C C -0.089 174.793 174.990 -0.180 0.000 1.430 249 C CA -0.718 58.161 59.018 -0.232 0.000 1.271 249 C CB 1.684 29.333 27.740 -0.151 0.000 1.609 249 C HN 0.742 nan 8.230 nan 0.000 0.457 250 D N 0.457 120.773 120.400 -0.140 0.000 3.213 250 D HA 0.447 5.087 4.640 -0.001 0.000 0.229 250 D C 1.014 177.369 176.300 0.091 0.000 1.179 250 D CA 0.872 54.873 54.000 0.002 0.000 1.218 250 D CB 0.234 41.066 40.800 0.053 0.000 0.950 250 D HN 1.107 nan 8.370 nan 0.000 0.232 251 G N 0.053 108.954 108.800 0.168 0.000 2.569 251 G HA2 0.490 4.449 3.960 -0.001 0.000 0.249 251 G HA3 0.490 4.449 3.960 -0.001 0.000 0.249 251 G C 0.242 175.339 174.900 0.327 0.000 1.216 251 G CA -0.009 45.231 45.100 0.233 0.000 0.845 251 G HN 0.522 nan 8.290 nan 0.000 0.568 252 I N -1.951 118.768 120.570 0.248 0.000 3.174 252 I HA 0.891 5.060 4.170 -0.001 0.000 0.313 252 I C -0.248 175.925 176.117 0.093 0.000 1.155 252 I CA -1.068 60.283 61.300 0.086 0.000 0.977 252 I CB 2.545 40.554 38.000 0.016 0.000 1.248 252 I HN 0.639 nan 8.210 nan 0.000 0.453 253 S N 2.946 118.616 115.700 -0.051 0.000 2.671 253 S HA 0.807 5.276 4.470 -0.001 0.000 0.277 253 S C -1.023 173.685 174.600 0.181 0.000 1.165 253 S CA -0.761 57.516 58.200 0.129 0.000 0.822 253 S CB 2.136 65.430 63.200 0.155 0.000 1.150 253 S HN 0.929 nan 8.310 nan 0.000 0.479 254 I N 1.515 122.276 120.570 0.317 0.000 2.692 254 I HA 0.432 4.602 4.170 -0.001 0.000 0.293 254 I C -1.743 174.472 176.117 0.163 0.000 1.200 254 I CA -0.577 60.837 61.300 0.190 0.000 1.036 254 I CB 1.909 39.864 38.000 -0.075 0.000 1.258 254 I HN 1.005 nan 8.210 nan 0.000 0.421 255 D N 6.080 126.572 120.400 0.153 0.000 2.466 255 D HA 0.235 4.874 4.640 -0.001 0.000 0.262 255 D C 0.334 176.574 176.300 -0.100 0.000 1.177 255 D CA -0.384 53.503 54.000 -0.189 0.000 1.035 255 D CB 0.861 41.686 40.800 0.043 0.000 1.105 255 D HN 0.401 nan 8.370 nan 0.000 0.551 256 K N -1.143 119.155 120.400 -0.170 0.000 2.439 256 K HA -0.047 4.273 4.320 -0.001 0.000 0.197 256 K C 0.112 176.611 176.600 -0.169 0.000 1.041 256 K CA 0.692 56.909 56.287 -0.117 0.000 0.970 256 K CB 0.044 32.474 32.500 -0.117 0.000 0.773 256 K HN 0.369 nan 8.250 nan 0.000 0.479 257 D N -0.253 120.075 120.400 -0.120 0.000 2.342 257 D HA 0.038 4.677 4.640 -0.001 0.000 0.221 257 D C -0.472 175.776 176.300 -0.087 0.000 1.101 257 D CA 0.223 54.133 54.000 -0.150 0.000 0.837 257 D CB -0.023 40.737 40.800 -0.066 0.000 0.938 257 D HN 0.274 nan 8.370 nan 0.000 0.508 258 H N -1.458 117.587 119.070 -0.042 0.000 3.109 258 H HA -0.149 4.406 4.556 -0.001 0.000 0.245 258 H C -0.220 175.029 175.328 -0.131 0.000 1.187 258 H CA -0.002 55.995 56.048 -0.084 0.000 1.136 258 H CB -1.361 28.378 29.762 -0.037 0.000 1.243 258 H HN 0.154 nan 8.280 nan 0.000 0.328 259 N N 1.330 120.029 118.700 -0.002 0.000 2.520 259 N HA 0.273 5.013 4.740 -0.001 0.000 0.273 259 N C 0.209 175.559 175.510 -0.266 0.000 1.155 259 N CA 0.259 53.212 53.050 -0.162 0.000 0.967 259 N CB 1.273 39.629 38.487 -0.219 0.000 1.092 259 N HN 0.250 nan 8.380 nan 0.000 0.457 260 I N 2.596 122.938 120.570 -0.379 0.000 2.354 260 I HA 0.241 4.410 4.170 -0.001 0.000 0.292 260 I C -0.675 175.154 176.117 -0.480 0.000 0.989 260 I CA -0.727 60.367 61.300 -0.342 0.000 1.188 260 I CB 0.624 38.427 38.000 -0.328 0.000 1.342 260 I HN 0.295 nan 8.210 nan 0.000 0.457 261 Y N 5.618 125.745 120.300 -0.288 0.000 2.360 261 Y HA 0.634 5.184 4.550 -0.001 0.000 0.337 261 Y C 0.153 175.624 175.900 -0.716 0.000 1.039 261 Y CA -0.911 56.892 58.100 -0.494 0.000 1.109 261 Y CB 1.744 39.798 38.460 -0.677 0.000 1.201 261 Y HN 0.316 nan 8.280 nan 0.000 0.458 262 V N -0.736 118.970 119.914 -0.347 0.000 3.078 262 V HA 0.964 5.083 4.120 -0.001 0.000 0.311 262 V C -0.196 175.977 176.094 0.131 0.000 1.138 262 V CA -1.166 61.053 62.300 -0.135 0.000 1.007 262 V CB 1.831 33.599 31.823 -0.093 0.000 1.045 262 V HN 0.913 nan 8.190 nan 0.000 0.432 263 G N 0.961 109.901 108.800 0.233 0.000 2.350 263 G HA2 0.380 4.339 3.960 -0.001 0.000 0.306 263 G HA3 0.380 4.339 3.960 -0.001 0.000 0.306 263 G C -0.445 174.413 174.900 -0.070 0.000 1.094 263 G CA -0.121 45.026 45.100 0.079 0.000 0.953 263 G HN 0.836 nan 8.290 nan 0.000 0.420 264 D N 3.382 123.772 120.400 -0.017 0.000 2.435 264 D HA 0.082 4.722 4.640 -0.001 0.000 0.230 264 D C 1.621 177.876 176.300 -0.075 0.000 1.215 264 D CA -0.264 53.737 54.000 0.001 0.000 0.947 264 D CB 0.692 41.587 40.800 0.159 0.000 1.048 264 D HN 0.267 nan 8.370 nan 0.000 0.512 265 L N 2.515 123.598 121.223 -0.233 0.000 2.093 265 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 265 L C 2.453 179.163 176.870 -0.267 0.000 1.085 265 L CA 1.016 55.635 54.840 -0.368 0.000 0.755 265 L CB -0.306 41.353 42.059 -0.667 0.000 0.904 265 L HN 0.341 nan 8.230 nan 0.000 0.435 266 A N -0.760 121.920 122.820 -0.233 0.000 2.067 266 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 266 A C 1.449 178.732 177.584 -0.500 0.000 1.158 266 A CA 1.305 53.137 52.037 -0.342 0.000 0.661 266 A CB -0.657 18.112 19.000 -0.385 0.000 0.801 266 A HN 0.537 nan 8.150 nan 0.000 0.452 267 H N -2.009 117.025 119.070 -0.059 0.000 2.674 267 H HA 0.316 4.871 4.556 -0.001 0.000 0.274 267 H C 0.667 175.974 175.328 -0.034 0.000 1.121 267 H CA 0.415 56.444 56.048 -0.031 0.000 1.132 267 H CB 0.524 30.279 29.762 -0.011 0.000 1.606 267 H HN 0.303 nan 8.280 nan 0.000 0.558 268 S N 0.393 116.095 115.700 0.003 0.000 3.628 268 S HA -0.149 4.321 4.470 -0.001 0.000 0.373 268 S C -0.116 174.494 174.600 0.016 0.000 0.968 268 S CA 0.244 58.447 58.200 0.005 0.000 1.215 268 S CB -1.405 61.809 63.200 0.024 0.000 0.912 268 S HN 0.744 nan 8.310 nan 0.000 0.495 269 A N 2.027 124.853 122.820 0.010 0.000 2.594 269 A HA 0.785 5.104 4.320 -0.001 0.000 0.291 269 A C -0.691 176.881 177.584 -0.019 0.000 1.105 269 A CA -0.788 51.247 52.037 -0.003 0.000 0.694 269 A CB 0.971 19.985 19.000 0.023 0.000 1.291 269 A HN 0.427 nan 8.150 nan 0.000 0.410 270 I N 1.457 121.997 120.570 -0.050 0.000 2.353 270 I HA 0.547 4.717 4.170 -0.001 0.000 0.293 270 I C 0.870 176.983 176.117 -0.006 0.000 0.992 270 I CA -0.090 61.191 61.300 -0.032 0.000 1.268 270 I CB 0.571 38.500 38.000 -0.119 0.000 1.387 270 I HN 0.778 nan 8.210 nan 0.000 0.478 271 G N 4.384 113.217 108.800 0.055 0.000 2.568 271 G HA2 0.648 4.608 3.960 -0.001 0.000 0.313 271 G HA3 0.648 4.608 3.960 -0.001 0.000 0.313 271 G C -1.508 173.386 174.900 -0.011 0.000 1.227 271 G CA -0.563 44.561 45.100 0.039 0.000 0.979 271 G HN 0.416 nan 8.290 nan 0.000 0.486 272 V N 0.725 120.538 119.914 -0.169 0.000 2.760 272 V HA 0.566 4.686 4.120 -0.001 0.000 0.309 272 V C -0.941 175.049 176.094 -0.175 0.000 1.077 272 V CA -0.908 61.216 62.300 -0.294 0.000 0.910 272 V CB 1.716 33.272 31.823 -0.444 0.000 1.008 272 V HN 0.604 nan 8.190 nan 0.000 0.424 273 I N 6.353 126.851 120.570 -0.120 0.000 2.291 273 I HA 0.305 4.474 4.170 -0.001 0.000 0.290 273 I C 0.597 176.642 176.117 -0.120 0.000 1.050 273 I CA -0.209 61.069 61.300 -0.037 0.000 1.245 273 I CB 1.501 39.531 38.000 0.049 0.000 1.405 273 I HN 0.711 nan 8.210 nan 0.000 0.478 274 T N 1.061 115.541 114.554 -0.124 0.000 2.884 274 T HA 0.099 4.448 4.350 -0.001 0.000 0.298 274 T C 1.278 175.943 174.700 -0.058 0.000 0.998 274 T CA -0.602 61.428 62.100 -0.116 0.000 1.124 274 T CB 1.381 70.180 68.868 -0.115 0.000 0.931 274 T HN 0.678 nan 8.240 nan 0.000 0.531 275 S N 2.097 117.784 115.700 -0.021 0.000 2.453 275 S HA -0.008 4.462 4.470 -0.001 0.000 0.231 275 S C 2.323 176.922 174.600 -0.003 0.000 1.005 275 S CA 0.246 58.471 58.200 0.041 0.000 0.949 275 S CB -0.745 62.512 63.200 0.096 0.000 0.774 275 S HN 0.928 nan 8.310 nan 0.000 0.510 276 A N 2.894 125.697 122.820 -0.029 0.000 1.908 276 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 276 A C 1.826 179.378 177.584 -0.054 0.000 1.181 276 A CA 1.787 53.803 52.037 -0.036 0.000 0.627 276 A CB -0.534 18.441 19.000 -0.041 0.000 0.818 276 A HN 0.757 nan 8.150 nan 0.000 0.445 277 D N -3.725 116.630 120.400 -0.074 0.000 2.520 277 D HA 0.101 4.740 4.640 -0.001 0.000 0.223 277 D C 0.550 176.772 176.300 -0.131 0.000 1.186 277 D CA -0.110 53.834 54.000 -0.092 0.000 0.821 277 D CB -0.409 40.341 40.800 -0.083 0.000 1.072 277 D HN 0.352 nan 8.370 nan 0.000 0.518 278 R N -0.224 120.185 120.500 -0.152 0.000 3.627 278 R HA -0.139 4.201 4.340 -0.001 0.000 0.281 278 R C -0.347 175.858 176.300 -0.158 0.000 1.140 278 R CA 0.797 56.761 56.100 -0.228 0.000 0.761 278 R CB -2.238 27.805 30.300 -0.429 0.000 1.181 278 R HN 0.402 nan 8.270 nan 0.000 0.472 279 A N 0.711 123.466 122.820 -0.109 0.000 2.301 279 A HA 0.459 4.778 4.320 -0.001 0.000 0.312 279 A C -0.645 176.905 177.584 -0.057 0.000 1.182 279 A CA -0.493 51.495 52.037 -0.083 0.000 0.826 279 A CB 0.516 19.456 19.000 -0.099 0.000 1.134 279 A HN 0.293 nan 8.150 nan 0.000 0.501 280 Y N 3.005 123.230 120.300 -0.124 0.000 2.327 280 Y HA 0.519 5.069 4.550 -0.001 0.000 0.336 280 Y C 0.226 176.050 175.900 -0.126 0.000 1.035 280 Y CA -0.422 57.602 58.100 -0.127 0.000 1.165 280 Y CB 0.783 39.174 38.460 -0.115 0.000 1.181 280 Y HN 0.718 nan 8.280 nan 0.000 0.494 281 K N 5.992 125.741 120.400 -1.086 0.000 2.532 281 K HA 0.506 4.825 4.320 -0.001 0.000 0.265 281 K C -1.798 174.279 176.600 -0.871 0.000 0.948 281 K CA -0.928 54.849 56.287 -0.850 0.000 0.842 281 K CB 1.531 33.782 32.500 -0.416 0.000 1.392 281 K HN 0.671 nan 8.250 nan 0.000 0.436 282 L N 2.726 123.608 121.223 -0.568 0.000 2.485 282 L HA 0.036 4.376 4.340 -0.001 0.000 0.275 282 L C 0.898 177.626 176.870 -0.236 0.000 1.207 282 L CA -0.369 54.272 54.840 -0.331 0.000 0.855 282 L CB 0.340 42.268 42.059 -0.219 0.000 1.114 282 L HN 0.695 nan 8.230 nan 0.000 0.485 283 L N 4.012 125.139 121.223 -0.160 0.000 2.433 283 L HA 0.314 4.654 4.340 -0.001 0.000 0.200 283 L C 0.111 176.934 176.870 -0.078 0.000 1.059 283 L CA 0.893 55.668 54.840 -0.107 0.000 0.835 283 L CB 0.960 42.982 42.059 -0.061 0.000 1.076 283 L HN 0.328 nan 8.230 nan 0.000 0.481 284 V N -0.150 119.720 119.914 -0.074 0.000 2.668 284 V HA 0.466 4.586 4.120 -0.001 0.000 0.304 284 V C -0.794 175.261 176.094 -0.066 0.000 1.071 284 V CA -0.589 61.669 62.300 -0.070 0.000 0.894 284 V CB 1.659 33.437 31.823 -0.074 0.000 1.008 284 V HN 0.146 nan 8.190 nan 0.000 0.425 285 T N 3.749 118.270 114.554 -0.055 0.000 2.823 285 T HA 0.660 5.010 4.350 -0.001 0.000 0.279 285 T C -1.089 173.587 174.700 -0.041 0.000 0.998 285 T CA -0.422 61.657 62.100 -0.035 0.000 0.994 285 T CB 1.463 70.322 68.868 -0.016 0.000 0.960 285 T HN 0.831 nan 8.240 nan 0.000 0.448 286 D N 1.132 121.511 120.400 -0.035 0.000 2.745 286 D HA 0.051 4.691 4.640 -0.001 0.000 0.221 286 D C 0.774 177.073 176.300 -0.001 0.000 1.237 286 D CA -0.379 53.598 54.000 -0.038 0.000 0.781 286 D CB 1.836 42.575 40.800 -0.103 0.000 1.575 286 D HN 0.686 nan 8.370 nan 0.000 0.482 287 E N 1.735 121.951 120.200 0.026 0.000 2.209 287 E HA -0.170 4.179 4.350 -0.001 0.000 0.196 287 E C 0.741 177.406 176.600 0.108 0.000 0.993 287 E CA 0.958 57.400 56.400 0.071 0.000 0.819 287 E CB 0.022 29.770 29.700 0.079 0.000 0.745 287 E HN 0.273 nan 8.360 nan 0.000 0.477 288 K N 0.504 120.953 120.400 0.081 0.000 2.486 288 K HA 0.090 4.409 4.320 -0.001 0.000 0.194 288 K C 1.049 177.770 176.600 0.202 0.000 1.033 288 K CA 0.329 56.712 56.287 0.160 0.000 1.004 288 K CB 0.119 32.670 32.500 0.085 0.000 0.798 288 K HN 0.236 nan 8.250 nan 0.000 0.495 289 L N 1.486 122.768 121.223 0.099 0.000 2.851 289 L HA 0.055 4.394 4.340 -0.001 0.000 0.237 289 L C 1.652 178.602 176.870 0.133 0.000 1.257 289 L CA -0.196 54.712 54.840 0.113 0.000 1.061 289 L CB -0.156 41.902 42.059 -0.002 0.000 1.372 289 L HN 0.142 nan 8.230 nan 0.000 0.493 290 S N -1.043 114.782 115.700 0.208 0.000 2.423 290 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 290 S C 0.537 175.254 174.600 0.196 0.000 1.014 290 S CA 0.293 58.606 58.200 0.188 0.000 0.965 290 S CB 0.090 63.477 63.200 0.312 0.000 0.785 290 S HN 0.569 nan 8.310 nan 0.000 0.495 291 W N 2.120 123.493 121.300 0.122 0.000 2.740 291 W HA 0.392 5.051 4.660 -0.001 0.000 0.316 291 W C -1.834 174.757 176.519 0.120 0.000 1.020 291 W CA -0.564 56.838 57.345 0.095 0.000 1.278 291 W CB 1.395 30.966 29.460 0.186 0.000 1.224 291 W HN -0.095 nan 8.180 nan 0.000 0.393 292 T N 4.157 118.739 114.554 0.047 0.000 2.747 292 T HA 0.002 4.352 4.350 -0.001 0.000 0.301 292 T C 0.916 175.617 174.700 0.001 0.000 0.952 292 T CA 0.075 62.200 62.100 0.041 0.000 0.983 292 T CB 1.548 70.341 68.868 -0.125 0.000 0.930 292 T HN 0.371 nan 8.240 nan 0.000 0.494 293 D N 2.436 122.951 120.400 0.193 0.000 2.144 293 D HA 0.001 4.640 4.640 -0.001 0.000 0.207 293 D C 0.705 177.080 176.300 0.125 0.000 0.970 293 D CA 0.728 54.897 54.000 0.282 0.000 0.853 293 D CB 0.580 41.602 40.800 0.370 0.000 1.007 293 D HN 0.498 nan 8.370 nan 0.000 0.469 294 S N -1.459 114.248 115.700 0.011 0.000 2.569 294 S HA 0.591 5.060 4.470 -0.001 0.000 0.280 294 S C -1.494 173.036 174.600 -0.118 0.000 1.111 294 S CA -0.684 57.545 58.200 0.048 0.000 0.887 294 S CB 0.732 63.993 63.200 0.102 0.000 1.095 294 S HN 0.015 nan 8.310 nan 0.000 0.476 295 F N 2.415 122.458 119.950 0.154 0.000 2.577 295 F HA 0.633 5.160 4.527 -0.001 0.000 0.318 295 F C 0.440 176.301 175.800 0.101 0.000 1.065 295 F CA -0.742 57.338 58.000 0.133 0.000 0.929 295 F CB 2.115 41.145 39.000 0.050 0.000 1.237 295 F HN 0.517 nan 8.300 nan 0.000 0.468 296 N N 1.459 120.306 118.700 0.245 0.000 2.516 296 N HA 0.297 5.037 4.740 -0.001 0.000 0.268 296 N C -1.797 173.794 175.510 0.135 0.000 1.096 296 N CA -0.396 52.775 53.050 0.201 0.000 0.954 296 N CB 1.629 40.218 38.487 0.170 0.000 1.676 296 N HN 0.325 nan 8.380 nan 0.000 0.490 297 F N 0.690 120.766 119.950 0.211 0.000 2.382 297 F HA 0.468 4.994 4.527 -0.001 0.000 0.331 297 F C 1.627 177.530 175.800 0.172 0.000 1.121 297 F CA 0.386 58.518 58.000 0.220 0.000 1.183 297 F CB 1.042 40.131 39.000 0.148 0.000 1.207 297 F HN 0.435 nan 8.300 nan 0.000 0.555 298 G N 0.048 109.090 108.800 0.404 0.000 2.736 298 G HA2 0.334 4.293 3.960 -0.001 0.000 0.229 298 G HA3 0.334 4.293 3.960 -0.001 0.000 0.229 298 G C 0.147 175.169 174.900 0.204 0.000 1.380 298 G CA -0.457 44.750 45.100 0.178 0.000 1.040 298 G HN 0.543 nan 8.290 nan 0.000 0.568 299 S N -0.228 115.552 115.700 0.132 0.000 2.512 299 S HA 0.056 4.525 4.470 -0.001 0.000 0.216 299 S C 1.368 176.045 174.600 0.129 0.000 1.006 299 S CA 0.541 58.810 58.200 0.115 0.000 0.915 299 S CB 0.189 63.425 63.200 0.061 0.000 0.824 299 S HN 0.699 nan 8.310 nan 0.000 0.497 300 D N 0.627 121.124 120.400 0.162 0.000 2.349 300 D HA 0.252 4.891 4.640 -0.001 0.000 0.224 300 D C 1.377 177.834 176.300 0.262 0.000 1.029 300 D CA 0.888 54.973 54.000 0.142 0.000 0.879 300 D CB -0.251 40.577 40.800 0.047 0.000 0.906 300 D HN 0.374 nan 8.370 nan 0.000 0.528 301 G N -0.718 108.280 108.800 0.329 0.000 2.493 301 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.206 301 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.206 301 G C -0.039 175.146 174.900 0.476 0.000 1.109 301 G CA -0.227 45.094 45.100 0.369 0.000 0.689 301 G HN 0.225 nan 8.290 nan 0.000 0.516 302 Y N 0.706 121.129 120.300 0.205 0.000 2.385 302 Y HA 0.554 5.103 4.550 -0.001 0.000 0.346 302 Y C 0.776 176.752 175.900 0.127 0.000 1.270 302 Y CA -0.441 57.715 58.100 0.094 0.000 1.472 302 Y CB 0.511 38.910 38.460 -0.102 0.000 1.354 302 Y HN 0.388 nan 8.280 nan 0.000 0.611 303 L N 2.867 124.092 121.223 0.003 0.000 2.264 303 L HA 0.378 4.717 4.340 -0.001 0.000 0.289 303 L C -1.576 175.252 176.870 -0.070 0.000 1.044 303 L CA -0.720 53.949 54.840 -0.285 0.000 0.807 303 L CB -0.325 41.398 42.059 -0.561 0.000 1.192 303 L HN 0.364 nan 8.230 nan 0.000 0.425 304 Y N 5.765 126.050 120.300 -0.025 0.000 2.387 304 Y HA 0.699 5.249 4.550 -0.001 0.000 0.330 304 Y C -0.230 175.708 175.900 0.064 0.000 1.133 304 Y CA -0.334 57.737 58.100 -0.048 0.000 1.152 304 Y CB 1.461 39.889 38.460 -0.052 0.000 1.215 304 Y HN 0.567 nan 8.280 nan 0.000 0.466 305 F N -0.559 119.429 119.950 0.064 0.000 2.693 305 F HA 0.554 5.080 4.527 -0.001 0.000 0.309 305 F C -1.646 174.151 175.800 -0.006 0.000 1.129 305 F CA -1.504 56.424 58.000 -0.120 0.000 0.948 305 F CB 1.264 39.962 39.000 -0.503 0.000 1.315 305 F HN 0.378 nan 8.300 nan 0.000 0.447 306 D N 0.310 120.790 120.400 0.134 0.000 2.342 306 D HA 0.571 5.211 4.640 -0.001 0.000 0.243 306 D C -1.388 175.076 176.300 0.272 0.000 1.019 306 D CA -0.440 53.650 54.000 0.148 0.000 0.864 306 D CB 1.887 42.744 40.800 0.095 0.000 1.315 306 D HN 0.785 nan 8.370 nan 0.000 0.468 307 C N 2.059 121.556 119.300 0.328 0.000 2.396 307 C HA 0.468 4.928 4.460 -0.001 0.000 0.321 307 C C 0.491 175.716 174.990 0.391 0.000 1.233 307 C CA -0.747 58.522 59.018 0.419 0.000 1.440 307 C CB 0.343 28.412 27.740 0.549 0.000 2.110 307 C HN 0.791 nan 8.230 nan 0.000 0.473 308 N N 0.639 119.567 118.700 0.381 0.000 2.240 308 N HA 0.044 4.784 4.740 -0.001 0.000 0.240 308 N C 0.144 175.848 175.510 0.323 0.000 1.277 308 N CA -0.321 52.902 53.050 0.288 0.000 0.873 308 N CB -0.285 38.263 38.487 0.102 0.000 1.222 308 N HN 0.761 nan 8.380 nan 0.000 0.507 309 Q N -0.250 119.788 119.800 0.396 0.000 2.457 309 Q HA -0.189 4.150 4.340 -0.001 0.000 0.283 309 Q C 0.464 176.523 176.000 0.099 0.000 1.234 309 Q CA 0.387 56.374 55.803 0.308 0.000 0.877 309 Q CB -1.547 27.384 28.738 0.321 0.000 1.250 309 Q HN 0.328 nan 8.270 nan 0.000 0.481 310 L N 0.712 121.854 121.223 -0.134 0.000 2.131 310 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 310 L C 2.475 179.050 176.870 -0.493 0.000 1.092 310 L CA 2.459 56.938 54.840 -0.603 0.000 0.759 310 L CB -0.292 40.869 42.059 -1.497 0.000 0.903 310 L HN 0.581 nan 8.230 nan 0.000 0.435 311 H N -2.668 116.134 119.070 -0.447 0.000 2.545 311 H HA -0.102 4.454 4.556 -0.001 0.000 0.282 311 H C 1.107 176.469 175.328 0.056 0.000 1.020 311 H CA 1.634 57.603 56.048 -0.131 0.000 1.243 311 H CB -0.905 28.933 29.762 0.127 0.000 1.377 311 H HN 0.610 nan 8.280 nan 0.000 0.581 312 H N 0.755 119.575 119.070 -0.416 0.000 2.586 312 H HA 0.156 4.711 4.556 -0.001 0.000 0.273 312 H C 0.701 175.971 175.328 -0.098 0.000 0.997 312 H CA -0.002 55.900 56.048 -0.244 0.000 1.177 312 H CB 0.714 30.322 29.762 -0.256 0.000 1.471 312 H HN 0.345 nan 8.280 nan 0.000 0.538 313 S N 0.253 115.918 115.700 -0.058 0.000 2.603 313 S HA 0.289 4.759 4.470 -0.001 0.000 0.268 313 S C 1.705 176.183 174.600 -0.204 0.000 1.317 313 S CA -0.213 57.840 58.200 -0.245 0.000 1.012 313 S CB 1.819 64.609 63.200 -0.684 0.000 0.926 313 S HN 0.302 nan 8.310 nan 0.000 0.539 314 A N 2.114 124.811 122.820 -0.206 0.000 1.883 314 A HA 0.042 4.361 4.320 -0.001 0.000 0.217 314 A C -0.362 177.074 177.584 -0.248 0.000 1.186 314 A CA 1.606 53.542 52.037 -0.169 0.000 0.624 314 A CB -2.222 16.699 19.000 -0.132 0.000 0.822 314 A HN 0.751 nan 8.150 nan 0.000 0.444 315 P HA -0.094 nan 4.420 nan 0.000 0.218 315 P C 0.990 178.044 177.300 -0.411 0.000 1.148 315 P CA 0.903 63.667 63.100 -0.561 0.000 0.822 315 P CB -0.032 30.918 31.700 -1.249 0.000 0.784 316 L N -2.538 118.497 121.223 -0.314 0.000 2.640 316 L HA 0.214 4.553 4.340 -0.001 0.000 0.230 316 L C 0.891 177.733 176.870 -0.047 0.000 1.123 316 L CA 0.299 55.055 54.840 -0.139 0.000 0.900 316 L CB -0.228 41.772 42.059 -0.098 0.000 1.146 316 L HN -0.093 nan 8.230 nan 0.000 0.484 317 N N 0.619 119.278 118.700 -0.068 0.000 2.553 317 N HA 0.312 5.051 4.740 -0.001 0.000 0.298 317 N C 0.503 175.993 175.510 -0.034 0.000 1.596 317 N CA 0.417 53.459 53.050 -0.013 0.000 0.910 317 N CB 0.502 38.994 38.487 0.008 0.000 1.336 317 N HN 0.135 nan 8.380 nan 0.000 0.497 318 A N -0.208 122.584 122.820 -0.048 0.000 2.783 318 A HA -0.031 4.288 4.320 -0.001 0.000 0.292 318 A C 1.422 178.974 177.584 -0.053 0.000 1.495 318 A CA 1.532 53.542 52.037 -0.045 0.000 0.787 318 A CB -1.994 16.993 19.000 -0.021 0.000 1.017 318 A HN 1.384 nan 8.150 nan 0.000 0.516 319 G N -2.020 106.733 108.800 -0.077 0.000 2.175 319 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.244 319 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.244 319 G C -0.182 174.683 174.900 -0.059 0.000 0.982 319 G CA 0.993 46.048 45.100 -0.075 0.000 0.641 319 G HN 1.778 nan 8.290 nan 0.000 0.527 320 E N 0.513 120.681 120.200 -0.053 0.000 2.145 320 E HA 0.447 4.796 4.350 -0.001 0.000 0.262 320 E C -0.404 176.175 176.600 -0.036 0.000 0.883 320 E CA -0.936 55.440 56.400 -0.039 0.000 0.748 320 E CB 0.442 30.121 29.700 -0.036 0.000 1.140 320 E HN 0.137 nan 8.360 nan 0.000 0.417 321 N N 5.247 123.939 118.700 -0.014 0.000 2.402 321 N HA 0.068 4.808 4.740 -0.001 0.000 0.252 321 N C 0.270 175.797 175.510 0.028 0.000 1.118 321 N CA -0.118 52.951 53.050 0.032 0.000 0.945 321 N CB 0.409 38.950 38.487 0.089 0.000 1.147 321 N HN 0.688 nan 8.380 nan 0.000 0.495 322 I N 0.561 121.129 120.570 -0.004 0.000 3.974 322 I HA 0.301 4.470 4.170 -0.001 0.000 0.334 322 I C 0.413 176.512 176.117 -0.030 0.000 1.437 322 I CA -0.605 60.650 61.300 -0.074 0.000 1.113 322 I CB -0.102 37.770 38.000 -0.213 0.000 1.063 322 I HN 0.297 nan 8.210 nan 0.000 0.400 323 S N 1.606 117.382 115.700 0.125 0.000 2.608 323 S HA 0.776 5.246 4.470 -0.001 0.000 0.261 323 S C 0.037 174.684 174.600 0.079 0.000 1.314 323 S CA 0.109 58.426 58.200 0.195 0.000 0.992 323 S CB 1.554 64.999 63.200 0.407 0.000 0.935 323 S HN 0.620 nan 8.310 nan 0.000 0.564 324 A N 1.285 124.072 122.820 -0.055 0.000 2.566 324 A HA 0.747 5.066 4.320 -0.001 0.000 0.297 324 A C -3.102 174.163 177.584 -0.531 0.000 1.059 324 A CA -1.661 50.266 52.037 -0.183 0.000 0.691 324 A CB 0.917 19.854 19.000 -0.106 0.000 1.282 324 A HN 0.676 nan 8.150 nan 0.000 0.401 325 P HA 0.321 nan 4.420 nan 0.000 0.271 325 P C -2.512 174.512 177.300 -0.460 0.000 1.233 325 P CA -0.611 62.036 63.100 -0.756 0.000 0.789 325 P CB -0.503 30.967 31.700 -0.383 0.000 0.951 326 P HA 0.228 nan 4.420 nan 0.000 0.277 326 P C -0.932 175.823 177.300 -0.908 0.000 1.240 326 P CA 0.016 62.720 63.100 -0.660 0.000 0.798 326 P CB 0.391 31.690 31.700 -0.669 0.000 0.979 327 Y N 0.448 120.469 120.300 -0.465 0.000 2.432 327 Y HA 0.503 5.052 4.550 -0.001 0.000 0.322 327 Y C 0.244 175.839 175.900 -0.510 0.000 1.246 327 Y CA -0.078 57.804 58.100 -0.364 0.000 1.268 327 Y CB 1.012 39.348 38.460 -0.207 0.000 1.276 327 Y HN 0.292 nan 8.280 nan 0.000 0.499 328 Y N 0.256 120.536 120.300 -0.033 0.000 2.524 328 Y HA 0.587 5.137 4.550 -0.001 0.000 0.347 328 Y C -0.789 174.911 175.900 -0.332 0.000 1.005 328 Y CA -1.141 56.755 58.100 -0.341 0.000 1.025 328 Y CB 1.697 39.666 38.460 -0.819 0.000 1.275 328 Y HN 0.285 nan 8.280 nan 0.000 0.460 329 I N 3.135 123.578 120.570 -0.212 0.000 2.404 329 I HA 0.405 4.574 4.170 -0.001 0.000 0.293 329 I C -1.121 174.730 176.117 -0.442 0.000 0.992 329 I CA -0.427 60.734 61.300 -0.231 0.000 1.149 329 I CB 0.953 38.898 38.000 -0.092 0.000 1.315 329 I HN 0.371 nan 8.210 nan 0.000 0.446 330 F N 4.562 124.247 119.950 -0.442 0.000 2.594 330 F HA 0.694 5.221 4.527 -0.001 0.000 0.335 330 F C 0.202 175.473 175.800 -0.882 0.000 1.058 330 F CA -0.765 56.844 58.000 -0.653 0.000 0.981 330 F CB 1.567 40.047 39.000 -0.867 0.000 1.289 330 F HN 0.370 nan 8.300 nan 0.000 0.490 331 R N 0.976 121.213 120.500 -0.437 0.000 2.808 331 R HA 0.920 5.259 4.340 -0.001 0.000 0.272 331 R C -2.151 174.087 176.300 -0.104 0.000 0.995 331 R CA -1.024 54.767 56.100 -0.515 0.000 0.917 331 R CB 2.029 31.803 30.300 -0.877 0.000 1.217 331 R HN 0.597 nan 8.270 nan 0.000 0.471 332 L N -1.954 119.292 121.223 0.038 0.000 2.393 332 L HA 0.599 4.938 4.340 -0.001 0.000 0.260 332 L C -0.888 175.852 176.870 -0.217 0.000 1.002 332 L CA -1.046 53.821 54.840 0.045 0.000 0.818 332 L CB 1.910 44.052 42.059 0.139 0.000 1.369 332 L HN 0.760 nan 8.230 nan 0.000 0.412 333 K N 2.971 123.111 120.400 -0.434 0.000 2.316 333 K HA 0.447 4.767 4.320 -0.001 0.000 0.289 333 K C -2.273 174.143 176.600 -0.307 0.000 1.070 333 K CA -1.407 54.427 56.287 -0.756 0.000 0.928 333 K CB 0.613 32.722 32.500 -0.651 0.000 1.039 333 K HN 0.665 nan 8.250 nan 0.000 0.480 334 P HA 0.055 nan 4.420 nan 0.000 0.282 334 P C 0.569 177.905 177.300 0.061 0.000 1.287 334 P CA -0.391 62.694 63.100 -0.025 0.000 0.792 334 P CB 0.807 32.537 31.700 0.050 0.000 1.163 335 L N -1.056 120.288 121.223 0.202 0.000 2.141 335 L HA 0.075 4.414 4.340 -0.001 0.000 0.209 335 L C 1.316 178.233 176.870 0.078 0.000 1.094 335 L CA 1.312 56.221 54.840 0.116 0.000 0.763 335 L CB -0.522 41.604 42.059 0.112 0.000 0.908 335 L HN 0.443 nan 8.230 nan 0.000 0.437 336 A N -1.005 121.882 122.820 0.111 0.000 2.572 336 A HA 0.752 5.071 4.320 -0.001 0.000 0.295 336 A C -0.642 176.965 177.584 0.038 0.000 1.072 336 A CA -0.275 51.790 52.037 0.046 0.000 0.691 336 A CB 0.838 19.845 19.000 0.011 0.000 1.291 336 A HN 0.007 nan 8.150 nan 0.000 0.404 337 A N 0.086 122.906 122.820 -0.000 0.000 2.448 337 A HA 0.615 4.934 4.320 -0.001 0.000 0.239 337 A C 0.757 178.161 177.584 -0.300 0.000 1.080 337 A CA 0.606 52.628 52.037 -0.026 0.000 0.779 337 A CB -0.043 18.970 19.000 0.022 0.000 1.026 337 A HN 2.142 nan 8.150 nan 0.000 0.499 338 G N -0.728 107.687 108.800 -0.641 0.000 2.735 338 G HA2 0.533 4.493 3.960 -0.001 0.000 0.301 338 G HA3 0.533 4.493 3.960 -0.001 0.000 0.301 338 G C -0.466 174.223 174.900 -0.353 0.000 1.279 338 G CA -0.798 43.681 45.100 -1.035 0.000 1.019 338 G HN 0.512 nan 8.290 nan 0.000 0.497 339 I N 1.287 121.730 120.570 -0.212 0.000 2.452 339 I HA 0.110 4.279 4.170 -0.001 0.000 0.287 339 I C 0.666 176.848 176.117 0.107 0.000 1.079 339 I CA -0.358 60.940 61.300 -0.004 0.000 1.387 339 I CB 0.840 38.859 38.000 0.031 0.000 1.404 339 I HN -0.062 nan 8.210 nan 0.000 0.522 340 V N 6.662 126.651 119.914 0.126 0.000 2.637 340 V HA 0.381 4.500 4.120 -0.001 0.000 0.296 340 V C 1.321 177.507 176.094 0.152 0.000 1.046 340 V CA 1.087 63.486 62.300 0.166 0.000 1.066 340 V CB 0.559 32.456 31.823 0.124 0.000 0.968 340 V HN 1.120 nan 8.190 nan 0.000 0.483 341 G N 4.041 112.942 108.800 0.169 0.000 2.320 341 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.242 341 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.242 341 G C 0.663 175.661 174.900 0.164 0.000 1.033 341 G CA 0.565 45.756 45.100 0.151 0.000 0.620 341 G HN 0.747 nan 8.290 nan 0.000 0.517 342 R N 0.000 120.602 120.500 0.171 0.000 2.786 342 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 342 R CA 0.000 56.196 56.100 0.160 0.000 0.921 342 R CB 0.000 30.385 30.300 0.142 0.000 0.687 342 R HN 0.000 nan 8.270 nan 0.000 0.535