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_A 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 0.000 176.297 176.300 -0.006 0.000 2.045 6 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 6 D CB 0.000 nan 40.800 nan 0.000 0.688 7 R N -1.075 119.414 120.500 -0.018 0.000 2.090 7 R HA 0.121 4.460 4.340 -0.002 0.000 0.228 7 R C 0.818 177.113 176.300 -0.008 0.000 1.110 7 R CA 0.583 56.680 56.100 -0.006 0.000 0.973 7 R CB -0.503 29.788 30.300 -0.015 0.000 0.869 7 R HN 0.590 nan 8.270 nan 0.000 0.440 8 L N 2.648 123.829 121.223 -0.071 0.000 2.260 8 L HA 0.196 4.535 4.340 -0.002 0.000 0.289 8 L C -0.194 176.652 176.870 -0.039 0.000 1.057 8 L CA -0.077 54.679 54.840 -0.139 0.000 0.811 8 L CB 0.959 42.735 42.059 -0.470 0.000 1.184 8 L HN -0.064 nan 8.230 nan 0.000 0.429 9 E N 3.069 123.278 120.200 0.015 0.000 2.156 9 E HA 0.298 4.647 4.350 -0.002 0.000 0.279 9 E C -0.827 175.835 176.600 0.104 0.000 0.965 9 E CA -0.774 55.640 56.400 0.024 0.000 0.789 9 E CB 2.440 32.102 29.700 -0.065 0.000 1.098 9 E HN 0.254 nan 8.360 nan 0.000 0.397 10 V N 4.324 124.304 119.914 0.110 0.000 2.479 10 V HA -0.048 4.071 4.120 -0.002 0.000 0.281 10 V C 1.013 177.075 176.094 -0.052 0.000 1.031 10 V CA 0.189 62.509 62.300 0.033 0.000 1.038 10 V CB 0.985 32.842 31.823 0.056 0.000 0.981 10 V HN 0.647 nan 8.190 nan 0.000 0.478 11 V N 4.013 123.862 119.914 -0.109 0.000 2.575 11 V HA 0.366 4.484 4.120 -0.002 0.000 0.242 11 V C 0.832 176.880 176.094 -0.077 0.000 1.045 11 V CA 1.301 63.556 62.300 -0.075 0.000 1.065 11 V CB 0.230 32.042 31.823 -0.018 0.000 0.717 11 V HN 0.923 nan 8.190 nan 0.000 0.467 12 A N -0.235 122.518 122.820 -0.113 0.000 2.517 12 A HA 0.649 4.968 4.320 -0.002 0.000 0.297 12 A C -0.974 176.534 177.584 -0.126 0.000 1.050 12 A CA -0.548 51.427 52.037 -0.104 0.000 0.694 12 A CB 1.172 20.109 19.000 -0.105 0.000 1.277 12 A HN 0.286 nan 8.150 nan 0.000 0.400 13 E N 1.677 121.802 120.200 -0.125 0.000 2.134 13 E HA 0.554 4.903 4.350 -0.002 0.000 0.278 13 E C -1.148 175.334 176.600 -0.196 0.000 0.959 13 E CA -0.233 56.030 56.400 -0.229 0.000 0.783 13 E CB 1.524 31.122 29.700 -0.171 0.000 1.095 13 E HN 0.554 nan 8.360 nan 0.000 0.399 14 L N 1.722 122.813 121.223 -0.220 0.000 2.346 14 L HA 0.327 4.666 4.340 -0.002 0.000 0.274 14 L C 0.829 177.669 176.870 -0.050 0.000 1.007 14 L CA -0.459 54.316 54.840 -0.107 0.000 0.818 14 L CB 1.943 43.962 42.059 -0.066 0.000 1.284 14 L HN 0.486 nan 8.230 nan 0.000 0.424 15 S N 1.777 117.462 115.700 -0.025 0.000 2.524 15 S HA 0.314 4.783 4.470 -0.002 0.000 0.216 15 S C 0.427 175.078 174.600 0.084 0.000 0.987 15 S CA -0.043 58.169 58.200 0.020 0.000 0.909 15 S CB 0.070 63.253 63.200 -0.029 0.000 0.781 15 S HN 0.315 nan 8.310 nan 0.000 0.521 16 L N 1.876 123.101 121.223 0.003 0.000 2.307 16 L HA 0.562 4.901 4.340 -0.002 0.000 0.282 16 L C 0.153 176.864 176.870 -0.265 0.000 1.051 16 L CA -0.854 53.925 54.840 -0.101 0.000 0.804 16 L CB 1.174 43.186 42.059 -0.079 0.000 1.197 16 L HN 0.049 nan 8.230 nan 0.000 0.431 17 A N 5.939 128.359 122.820 -0.665 0.000 2.409 17 A HA 0.483 4.802 4.320 -0.002 0.000 0.267 17 A C -2.244 175.145 177.584 -0.324 0.000 1.127 17 A CA -1.136 50.319 52.037 -0.969 0.000 0.795 17 A CB -0.352 17.651 19.000 -1.660 0.000 1.061 17 A HN 0.387 nan 8.150 nan 0.000 0.502 18 P HA 0.258 nan 4.420 nan 0.000 0.277 18 P C 0.609 177.941 177.300 0.054 0.000 1.240 18 P CA 0.180 63.255 63.100 -0.041 0.000 0.798 18 P CB 1.538 33.228 31.700 -0.017 0.000 0.979 19 G N 2.191 111.027 108.800 0.060 0.000 2.543 19 G HA2 0.137 4.096 3.960 -0.002 0.000 0.221 19 G HA3 0.137 4.096 3.960 -0.002 0.000 0.221 19 G C -0.027 174.927 174.900 0.090 0.000 1.902 19 G CA -0.166 44.988 45.100 0.090 0.000 0.838 19 G HN 0.563 nan 8.290 nan 0.000 0.650 20 N N -0.156 118.569 118.700 0.042 0.000 2.404 20 N HA 0.581 5.320 4.740 -0.002 0.000 0.297 20 N C -0.921 174.620 175.510 0.052 0.000 1.163 20 N CA -0.520 52.569 53.050 0.063 0.000 0.864 20 N CB 2.507 41.031 38.487 0.061 0.000 1.247 20 N HN 0.475 nan 8.380 nan 0.000 0.510 21 I N -2.199 118.410 120.570 0.066 0.000 2.892 21 I HA 0.708 4.877 4.170 -0.002 0.000 0.306 21 I C -0.715 175.446 176.117 0.073 0.000 1.078 21 I CA -0.543 60.786 61.300 0.050 0.000 1.032 21 I CB 2.425 40.444 38.000 0.031 0.000 1.229 21 I HN 0.302 nan 8.210 nan 0.000 0.435 22 T N 4.172 118.764 114.554 0.064 0.000 2.932 22 T HA 0.696 5.045 4.350 -0.002 0.000 0.318 22 T C -1.386 173.346 174.700 0.054 0.000 1.265 22 T CA -0.340 61.812 62.100 0.086 0.000 1.036 22 T CB 1.522 70.463 68.868 0.121 0.000 1.209 22 T HN 0.516 nan 8.240 nan 0.000 0.484 23 L N 2.941 124.184 121.223 0.033 0.000 2.319 23 L HA 0.794 5.133 4.340 -0.002 0.000 0.267 23 L C 0.677 177.575 176.870 0.047 0.000 1.011 23 L CA -0.587 54.234 54.840 -0.032 0.000 0.818 23 L CB 2.236 44.200 42.059 -0.158 0.000 1.316 23 L HN 0.846 nan 8.230 nan 0.000 0.432 24 T N -2.609 111.965 114.554 0.033 0.000 2.940 24 T HA 0.526 4.875 4.350 -0.002 0.000 0.288 24 T C -2.268 172.456 174.700 0.041 0.000 1.033 24 T CA -2.015 60.129 62.100 0.073 0.000 1.033 24 T CB 1.890 70.829 68.868 0.119 0.000 1.079 24 T HN 0.333 nan 8.240 nan 0.000 0.496 25 P HA -0.041 nan 4.420 nan 0.000 0.220 25 P C 0.866 178.186 177.300 0.033 0.000 1.148 25 P CA 0.981 64.108 63.100 0.046 0.000 0.803 25 P CB -0.061 31.668 31.700 0.049 0.000 0.782 26 D N -1.789 118.630 120.400 0.031 0.000 2.328 26 D HA 0.117 4.756 4.640 -0.002 0.000 0.226 26 D C 1.234 177.532 176.300 -0.004 0.000 1.066 26 D CA 0.317 54.329 54.000 0.020 0.000 0.861 26 D CB -0.877 39.940 40.800 0.028 0.000 0.912 26 D HN 0.205 nan 8.370 nan 0.000 0.521 27 G N 0.345 109.131 108.800 -0.023 0.000 2.134 27 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.209 27 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.209 27 G C 0.096 174.921 174.900 -0.125 0.000 0.993 27 G CA -0.325 44.735 45.100 -0.066 0.000 0.669 27 G HN 0.445 nan 8.290 nan 0.000 0.519 28 R N -0.821 119.599 120.500 -0.133 0.000 2.532 28 R HA 0.816 5.155 4.340 -0.002 0.000 0.272 28 R C -0.256 175.829 176.300 -0.359 0.000 1.032 28 R CA -0.654 55.283 56.100 -0.272 0.000 1.089 28 R CB 1.560 31.696 30.300 -0.274 0.000 1.098 28 R HN 0.252 nan 8.270 nan 0.000 0.526 29 L N 2.349 123.236 121.223 -0.559 0.000 2.406 29 L HA 0.508 4.847 4.340 -0.002 0.000 0.272 29 L C -1.638 174.822 176.870 -0.683 0.000 0.980 29 L CA -0.537 54.026 54.840 -0.463 0.000 0.831 29 L CB 0.941 42.796 42.059 -0.340 0.000 1.253 29 L HN 0.464 nan 8.230 nan 0.000 0.406 30 F N 5.236 125.059 119.950 -0.213 0.000 2.538 30 F HA 0.752 5.278 4.527 -0.002 0.000 0.325 30 F C -0.263 175.432 175.800 -0.175 0.000 1.066 30 F CA -0.715 57.121 58.000 -0.273 0.000 0.946 30 F CB 1.986 40.730 39.000 -0.428 0.000 1.199 30 F HN 0.309 nan 8.300 nan 0.000 0.473 31 L N -0.421 120.815 121.223 0.022 0.000 2.506 31 L HA 0.789 5.128 4.340 -0.002 0.000 0.257 31 L C -0.546 176.323 176.870 -0.002 0.000 0.964 31 L CA -1.014 53.828 54.840 0.003 0.000 0.836 31 L CB 1.910 43.953 42.059 -0.027 0.000 1.384 31 L HN 0.561 nan 8.230 nan 0.000 0.410 32 S N 2.015 117.711 115.700 -0.007 0.000 2.617 32 S HA 0.682 5.151 4.470 -0.002 0.000 0.269 32 S C -0.250 174.332 174.600 -0.030 0.000 1.292 32 S CA -0.778 57.404 58.200 -0.030 0.000 1.010 32 S CB 1.191 64.363 63.200 -0.046 0.000 0.944 32 S HN 0.532 nan 8.310 nan 0.000 0.536 33 L N 2.641 123.843 121.223 -0.035 0.000 2.296 33 L HA 0.361 4.700 4.340 -0.002 0.000 0.286 33 L C 0.519 177.392 176.870 0.004 0.000 1.023 33 L CA -0.353 54.475 54.840 -0.019 0.000 0.812 33 L CB 0.793 42.837 42.059 -0.025 0.000 1.223 33 L HN 0.860 nan 8.230 nan 0.000 0.421 34 H N 4.087 123.145 119.070 -0.020 0.000 2.975 34 H HA -0.006 4.548 4.556 -0.002 0.000 0.303 34 H C 1.117 176.463 175.328 0.030 0.000 1.023 34 H CA 0.360 56.397 56.048 -0.019 0.000 1.473 34 H CB 1.095 30.843 29.762 -0.023 0.000 1.498 34 H HN 0.663 nan 8.280 nan 0.000 0.549 35 Q N 3.762 123.560 119.800 -0.003 0.000 2.308 35 Q HA -0.158 4.181 4.340 -0.002 0.000 0.209 35 Q C 0.805 177.002 176.000 0.329 0.000 0.985 35 Q CA 1.286 57.166 55.803 0.129 0.000 0.881 35 Q CB -0.159 28.603 28.738 0.039 0.000 0.917 35 Q HN 0.453 nan 8.270 nan 0.000 0.443 36 F N 0.064 120.180 119.950 0.276 0.000 2.546 36 F HA -0.046 4.480 4.527 -0.002 0.000 0.298 36 F C 0.779 176.401 175.800 -0.297 0.000 1.120 36 F CA 0.256 58.188 58.000 -0.113 0.000 1.456 36 F CB -0.411 38.359 39.000 -0.383 0.000 1.088 36 F HN 0.108 nan 8.300 nan 0.000 0.572 37 Y N -0.695 119.715 120.300 0.183 0.000 2.507 37 Y HA 0.223 4.772 4.550 -0.002 0.000 0.254 37 Y C 0.554 176.483 175.900 0.047 0.000 1.171 37 Y CA -0.644 57.495 58.100 0.064 0.000 1.238 37 Y CB -0.578 37.871 38.460 -0.020 0.000 1.148 37 Y HN 0.039 nan 8.280 nan 0.000 0.525 38 Q N 0.897 120.803 119.800 0.177 0.000 2.453 38 Q HA -0.173 4.166 4.340 -0.002 0.000 0.330 38 Q C -2.410 173.645 176.000 0.090 0.000 1.417 38 Q CA -0.158 55.710 55.803 0.109 0.000 0.902 38 Q CB -1.297 27.487 28.738 0.077 0.000 1.154 38 Q HN 0.331 nan 8.270 nan 0.000 0.395 39 P HA 0.044 nan 4.420 nan 0.000 0.274 39 P C 0.158 177.476 177.300 0.030 0.000 1.237 39 P CA 0.065 63.194 63.100 0.048 0.000 0.793 39 P CB 0.742 32.461 31.700 0.032 0.000 0.977 43 V N 0.537 120.405 119.914 -0.078 0.000 2.841 43 V HA 0.934 5.053 4.120 -0.002 0.000 0.310 43 V C -1.203 174.914 176.094 0.037 0.000 1.090 43 V CA -0.506 61.775 62.300 -0.032 0.000 0.930 43 V CB 1.849 33.637 31.823 -0.059 0.000 1.014 43 V HN 0.237 nan 8.190 nan 0.000 0.425 44 A N 2.256 125.112 122.820 0.059 0.000 2.556 44 A HA 0.847 5.166 4.320 -0.002 0.000 0.294 44 A C -1.030 176.569 177.584 0.025 0.000 1.091 44 A CA -0.614 51.458 52.037 0.059 0.000 0.704 44 A CB 1.928 20.924 19.000 -0.007 0.000 1.300 44 A HN 0.848 nan 8.150 nan 0.000 0.406 45 E N 0.434 120.623 120.200 -0.018 0.000 2.191 45 E HA 0.497 4.846 4.350 -0.002 0.000 0.278 45 E C -1.464 175.003 176.600 -0.221 0.000 0.972 45 E CA -0.670 55.568 56.400 -0.271 0.000 0.804 45 E CB 1.244 30.757 29.700 -0.311 0.000 1.110 45 E HN 0.563 nan 8.360 nan 0.000 0.394 46 L N 4.843 125.892 121.223 -0.290 0.000 2.260 46 L HA 0.348 4.687 4.340 -0.002 0.000 0.289 46 L C -0.276 176.470 176.870 -0.207 0.000 1.057 46 L CA 0.295 55.013 54.840 -0.204 0.000 0.811 46 L CB 0.927 42.874 42.059 -0.187 0.000 1.184 46 L HN 0.697 nan 8.230 nan 0.000 0.429 47 T N 0.240 114.709 114.554 -0.143 0.000 2.773 47 T HA 0.337 4.686 4.350 -0.002 0.000 0.278 47 T C 0.668 175.316 174.700 -0.087 0.000 1.011 47 T CA -0.500 61.529 62.100 -0.119 0.000 1.014 47 T CB 0.876 69.686 68.868 -0.096 0.000 1.293 47 T HN 0.596 nan 8.240 nan 0.000 0.554 48 Q N -0.094 119.665 119.800 -0.069 0.000 2.364 48 Q HA -0.047 4.292 4.340 -0.002 0.000 0.209 48 Q C 0.445 176.418 176.000 -0.045 0.000 0.977 48 Q CA 1.079 56.851 55.803 -0.053 0.000 0.885 48 Q CB -0.104 28.609 28.738 -0.042 0.000 0.941 48 Q HN 0.560 nan 8.270 nan 0.000 0.464 49 D N -0.296 120.077 120.400 -0.045 0.000 2.336 49 D HA 0.161 4.800 4.640 -0.002 0.000 0.228 49 D C 0.853 177.128 176.300 -0.042 0.000 1.120 49 D CA 0.696 54.674 54.000 -0.037 0.000 0.839 49 D CB 0.285 41.068 40.800 -0.028 0.000 0.932 49 D HN 0.292 nan 8.370 nan 0.000 0.509 50 G N 0.758 109.526 108.800 -0.053 0.000 2.525 50 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.248 50 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.248 50 G C -0.270 174.593 174.900 -0.063 0.000 1.238 50 G CA -0.592 44.473 45.100 -0.058 0.000 0.926 50 G HN 0.268 nan 8.290 nan 0.000 0.574 51 L N 0.848 122.037 121.223 -0.055 0.000 2.331 51 L HA 0.560 4.899 4.340 -0.002 0.000 0.278 51 L C 0.570 177.421 176.870 -0.032 0.000 1.106 51 L CA -0.271 54.538 54.840 -0.052 0.000 0.824 51 L CB 0.674 42.705 42.059 -0.046 0.000 1.142 51 L HN 0.398 nan 8.230 nan 0.000 0.443 52 I N 4.442 124.999 120.570 -0.022 0.000 2.474 52 I HA 0.379 4.548 4.170 -0.002 0.000 0.294 52 I C -2.206 173.935 176.117 0.040 0.000 1.005 52 I CA -2.289 59.015 61.300 0.007 0.000 1.113 52 I CB 2.233 40.244 38.000 0.018 0.000 1.289 52 I HN 0.351 nan 8.210 nan 0.000 0.436 53 P HA 0.154 nan 4.420 nan 0.000 0.271 53 P C -1.152 176.192 177.300 0.073 0.000 1.216 53 P CA 0.202 63.320 63.100 0.030 0.000 0.771 53 P CB 0.563 32.259 31.700 -0.008 0.000 0.864 54 F N 4.947 124.823 119.950 -0.123 0.000 2.578 54 F HA 0.570 5.096 4.527 -0.002 0.000 0.311 54 F C -2.635 172.937 175.800 -0.380 0.000 1.094 54 F CA -2.698 55.190 58.000 -0.187 0.000 0.923 54 F CB 2.361 41.325 39.000 -0.059 0.000 1.230 54 F HN 0.154 nan 8.300 nan 0.000 0.450 55 P HA 0.280 nan 4.420 nan 0.000 0.282 55 P C -2.808 174.053 177.300 -0.732 0.000 1.249 55 P CA -1.795 60.255 63.100 -1.750 0.000 0.806 55 P CB 0.767 30.832 31.700 -2.726 0.000 0.984 56 P HA 0.150 nan 4.420 nan 0.000 0.252 56 P C -0.308 176.967 177.300 -0.042 0.000 1.727 56 P CA -0.023 62.998 63.100 -0.131 0.000 1.134 56 P CB 0.143 31.834 31.700 -0.015 0.000 1.876 57 Q N 1.144 120.914 119.800 -0.050 0.000 2.311 57 Q HA 0.190 4.529 4.340 -0.002 0.000 0.272 57 Q C 0.324 176.370 176.000 0.076 0.000 1.012 57 Q CA 0.073 55.927 55.803 0.086 0.000 0.891 57 Q CB 0.470 29.253 28.738 0.075 0.000 1.201 57 Q HN 0.370 nan 8.270 nan 0.000 0.391 58 S N 1.335 117.096 115.700 0.100 0.000 2.585 58 S HA 0.446 4.915 4.470 -0.002 0.000 0.273 58 S C 0.794 175.420 174.600 0.043 0.000 1.339 58 S CA 0.064 58.300 58.200 0.059 0.000 1.028 58 S CB 0.993 64.224 63.200 0.053 0.000 0.906 58 S HN 0.944 nan 8.310 nan 0.000 0.528 59 G N 3.676 112.493 108.800 0.028 0.000 2.574 59 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.286 59 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.286 59 G C -0.405 174.507 174.900 0.019 0.000 1.212 59 G CA -0.194 44.918 45.100 0.020 0.000 0.979 59 G HN 0.716 nan 8.290 nan 0.000 0.557 60 N N 2.045 120.755 118.700 0.016 0.000 2.488 60 N HA 0.495 5.234 4.740 -0.002 0.000 0.274 60 N C 0.691 176.214 175.510 0.022 0.000 1.111 60 N CA 0.462 53.520 53.050 0.015 0.000 0.974 60 N CB 1.342 39.834 38.487 0.009 0.000 1.089 60 N HN 1.067 nan 8.380 nan 0.000 0.465 61 A N 2.169 125.001 122.820 0.021 0.000 2.565 61 A HA 0.066 4.385 4.320 -0.002 0.000 0.237 61 A C 1.455 179.052 177.584 0.020 0.000 1.053 61 A CA 0.043 52.097 52.037 0.027 0.000 0.755 61 A CB -0.305 18.701 19.000 0.011 0.000 0.980 61 A HN 0.836 nan 8.150 nan 0.000 0.506 62 I N -0.021 120.570 120.570 0.036 0.000 4.139 62 I HA 0.533 4.702 4.170 -0.002 0.000 0.335 62 I C 0.265 176.378 176.117 -0.008 0.000 1.327 62 I CA 0.135 61.446 61.300 0.018 0.000 1.112 62 I CB 0.142 38.156 38.000 0.024 0.000 1.058 62 I HN 0.485 nan 8.210 nan 0.000 0.396 63 I N 0.800 121.347 120.570 -0.038 0.000 2.686 63 I HA 0.461 4.630 4.170 -0.002 0.000 0.295 63 I C -1.036 174.910 176.117 -0.285 0.000 1.114 63 I CA -0.269 60.934 61.300 -0.161 0.000 1.038 63 I CB 2.501 40.389 38.000 -0.187 0.000 1.238 63 I HN -0.091 nan 8.210 nan 0.000 0.420 64 T N 6.435 120.796 114.554 -0.322 0.000 2.823 64 T HA 0.551 4.899 4.350 -0.002 0.000 0.279 64 T C -0.865 173.587 174.700 -0.412 0.000 0.998 64 T CA -0.141 61.814 62.100 -0.243 0.000 0.994 64 T CB 0.714 69.525 68.868 -0.094 0.000 0.960 64 T HN 0.190 nan 8.240 nan 0.000 0.448 65 F N 1.631 121.575 119.950 -0.010 0.000 2.443 65 F HA 0.399 4.925 4.527 -0.002 0.000 0.335 65 F C 1.195 177.000 175.800 0.008 0.000 1.104 65 F CA -0.843 57.157 58.000 0.000 0.000 1.013 65 F CB 1.250 40.234 39.000 -0.026 0.000 1.136 65 F HN 0.522 nan 8.300 nan 0.000 0.470 66 D N 0.294 120.806 120.400 0.186 0.000 2.394 66 D HA 0.029 4.668 4.640 -0.002 0.000 0.237 66 D C 0.537 176.904 176.300 0.112 0.000 1.028 66 D CA 1.348 55.418 54.000 0.116 0.000 0.937 66 D CB -0.054 40.797 40.800 0.086 0.000 1.072 66 D HN 0.488 nan 8.370 nan 0.000 0.457 67 T N -0.519 114.104 114.554 0.116 0.000 3.176 67 T HA 0.457 4.806 4.350 -0.002 0.000 0.337 67 T C -0.439 174.313 174.700 0.086 0.000 0.957 67 T CA -0.782 61.365 62.100 0.080 0.000 1.092 67 T CB 0.853 69.752 68.868 0.052 0.000 1.018 67 T HN -0.212 nan 8.240 nan 0.000 0.473 68 V N 4.869 124.819 119.914 0.060 0.000 2.555 68 V HA 0.346 4.465 4.120 -0.002 0.000 0.286 68 V C 0.744 176.827 176.094 -0.018 0.000 1.044 68 V CA -0.245 62.075 62.300 0.034 0.000 1.026 68 V CB 1.146 32.942 31.823 -0.045 0.000 0.981 68 V HN 0.858 nan 8.190 nan 0.000 0.480 69 L N 4.831 126.052 121.223 -0.004 0.000 2.862 69 L HA 0.641 4.980 4.340 -0.002 0.000 0.169 69 L C 1.484 178.344 176.870 -0.017 0.000 1.164 69 L CA 1.407 56.205 54.840 -0.070 0.000 0.858 69 L CB -0.513 41.481 42.059 -0.108 0.000 1.329 69 L HN 0.671 nan 8.230 nan 0.000 0.514 70 G N 1.181 109.994 108.800 0.021 0.000 2.432 70 G HA2 0.383 4.342 3.960 -0.002 0.000 0.239 70 G HA3 0.383 4.342 3.960 -0.002 0.000 0.239 70 G C -0.842 174.104 174.900 0.075 0.000 1.291 70 G CA 0.223 45.353 45.100 0.050 0.000 0.863 70 G HN 0.365 nan 8.290 nan 0.000 0.560 71 I N 0.869 121.491 120.570 0.086 0.000 2.722 71 I HA 0.641 4.810 4.170 -0.002 0.000 0.292 71 I C -1.371 174.820 176.117 0.124 0.000 1.267 71 I CA -1.112 60.250 61.300 0.103 0.000 1.036 71 I CB 2.322 40.360 38.000 0.062 0.000 1.281 71 I HN 0.497 nan 8.210 nan 0.000 0.423 72 K N 4.500 125.000 120.400 0.166 0.000 2.565 72 K HA 0.398 4.717 4.320 -0.002 0.000 0.251 72 K C -1.345 175.389 176.600 0.224 0.000 0.956 72 K CA -0.365 56.028 56.287 0.175 0.000 0.809 72 K CB 1.982 34.573 32.500 0.152 0.000 1.267 72 K HN 0.477 nan 8.250 nan 0.000 0.438 73 S N 2.019 117.821 115.700 0.171 0.000 2.545 73 S HA 0.129 4.598 4.470 -0.002 0.000 0.275 73 S C 0.537 175.262 174.600 0.207 0.000 1.299 73 S CA -0.115 58.183 58.200 0.164 0.000 1.048 73 S CB 0.588 63.866 63.200 0.130 0.000 0.938 73 S HN 0.683 nan 8.310 nan 0.000 0.496 74 D N 2.855 123.403 120.400 0.247 0.000 2.340 74 D HA 0.136 4.775 4.640 -0.002 0.000 0.220 74 D C 1.280 177.666 176.300 0.143 0.000 1.039 74 D CA 0.738 54.873 54.000 0.225 0.000 0.866 74 D CB -0.581 40.424 40.800 0.343 0.000 0.913 74 D HN 0.983 nan 8.370 nan 0.000 0.523 75 G N 0.760 109.632 108.800 0.121 0.000 2.159 75 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.256 75 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.256 75 G C 0.616 175.561 174.900 0.076 0.000 0.977 75 G CA 0.298 45.453 45.100 0.092 0.000 0.652 75 G HN 0.490 nan 8.290 nan 0.000 0.531 76 N N -0.408 118.338 118.700 0.078 0.000 2.377 76 N HA 0.467 5.206 4.740 -0.002 0.000 0.259 76 N C 1.371 176.905 175.510 0.041 0.000 1.332 76 N CA 1.311 54.395 53.050 0.057 0.000 0.877 76 N CB 0.227 38.750 38.487 0.059 0.000 1.299 76 N HN 1.335 nan 8.380 nan 0.000 0.501 77 G N -0.049 108.778 108.800 0.045 0.000 2.175 77 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.244 77 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.244 77 G C -0.260 174.635 174.900 -0.008 0.000 0.982 77 G CA -0.105 45.012 45.100 0.029 0.000 0.641 77 G HN 0.211 nan 8.290 nan 0.000 0.527 78 I N 1.457 122.015 120.570 -0.019 0.000 2.336 78 I HA 0.524 4.693 4.170 -0.002 0.000 0.292 78 I C 0.319 176.383 176.117 -0.088 0.000 0.991 78 I CA -1.011 60.224 61.300 -0.109 0.000 1.227 78 I CB 1.512 39.408 38.000 -0.174 0.000 1.366 78 I HN -0.126 nan 8.210 nan 0.000 0.466 79 V N 6.424 126.259 119.914 -0.131 0.000 2.384 79 V HA 0.326 4.445 4.120 -0.002 0.000 0.287 79 V C -0.296 175.762 176.094 -0.059 0.000 1.020 79 V CA -0.574 61.667 62.300 -0.100 0.000 0.850 79 V CB 1.306 32.932 31.823 -0.328 0.000 0.987 79 V HN 0.641 nan 8.190 nan 0.000 0.436 83 D N 2.507 123.024 120.400 0.195 0.000 2.347 83 D HA 0.258 4.897 4.640 -0.002 0.000 0.235 83 D C 0.835 177.238 176.300 0.171 0.000 1.149 83 D CA -0.012 54.107 54.000 0.199 0.000 0.850 83 D CB 0.993 41.942 40.800 0.248 0.000 1.061 83 D HN 0.680 nan 8.370 nan 0.000 0.487 84 N N 2.414 121.218 118.700 0.172 0.000 2.398 84 N HA 0.094 4.833 4.740 -0.002 0.000 0.188 84 N C 1.203 176.796 175.510 0.140 0.000 1.122 84 N CA 0.202 53.368 53.050 0.192 0.000 0.866 84 N CB 0.315 38.996 38.487 0.323 0.000 0.970 84 N HN 0.416 nan 8.380 nan 0.000 0.462 85 G N 1.191 110.060 108.800 0.116 0.000 2.221 85 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.265 85 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.265 85 G C 0.118 175.047 174.900 0.048 0.000 1.041 85 G CA 0.064 45.214 45.100 0.084 0.000 0.807 85 G HN 0.756 nan 8.290 nan 0.000 0.502 86 N N -0.309 118.411 118.700 0.033 0.000 2.696 86 N HA -0.209 4.530 4.740 -0.002 0.000 0.256 86 N C 0.647 176.121 175.510 -0.060 0.000 1.031 86 N CA 1.954 54.995 53.050 -0.015 0.000 0.730 86 N CB -1.383 37.104 38.487 -0.001 0.000 0.894 86 N HN 1.247 nan 8.380 nan 0.000 0.544 87 Q N -0.978 118.761 119.800 -0.101 0.000 2.451 87 Q HA -0.254 4.085 4.340 -0.002 0.000 0.305 87 Q C 0.017 176.013 176.000 -0.007 0.000 1.345 87 Q CA 0.922 56.652 55.803 -0.121 0.000 0.854 87 Q CB -1.982 26.582 28.738 -0.290 0.000 1.162 87 Q HN 0.762 nan 8.270 nan 0.000 0.440 88 S N -3.436 112.287 115.700 0.039 0.000 3.361 88 S HA -0.251 4.218 4.470 -0.002 0.000 0.288 88 S C 1.116 175.735 174.600 0.033 0.000 1.269 88 S CA 1.420 59.652 58.200 0.053 0.000 0.976 88 S CB -1.031 62.210 63.200 0.068 0.000 1.162 88 S HN 0.549 nan 8.310 nan 0.000 0.643 89 K N 0.709 121.119 120.400 0.017 0.000 2.097 89 K HA 0.122 4.441 4.320 -0.002 0.000 0.206 89 K C 0.764 177.375 176.600 0.018 0.000 1.049 89 K CA 1.626 57.920 56.287 0.011 0.000 0.933 89 K CB -0.077 32.424 32.500 0.002 0.000 0.717 89 K HN 0.652 nan 8.250 nan 0.000 0.442 90 S N -1.015 114.702 115.700 0.029 0.000 2.648 90 S HA 0.483 4.951 4.470 -0.002 0.000 0.305 90 S C -0.954 173.677 174.600 0.051 0.000 1.094 90 S CA -0.437 57.783 58.200 0.033 0.000 0.983 90 S CB 1.875 65.096 63.200 0.035 0.000 1.101 90 S HN 0.238 nan 8.310 nan 0.000 0.514 91 V N 3.760 123.705 119.914 0.052 0.000 2.529 91 V HA 0.220 4.339 4.120 -0.002 0.000 0.292 91 V C -2.336 173.826 176.094 0.113 0.000 1.028 91 V CA -1.548 60.797 62.300 0.075 0.000 1.074 91 V CB 0.566 32.426 31.823 0.063 0.000 0.958 91 V HN 0.611 nan 8.190 nan 0.000 0.481 92 P HA 0.315 nan 4.420 nan 0.000 0.272 92 P C -1.418 175.979 177.300 0.161 0.000 1.230 92 P CA -0.189 62.995 63.100 0.140 0.000 0.788 92 P CB 0.360 32.142 31.700 0.136 0.000 0.949 93 K N 0.330 120.821 120.400 0.151 0.000 2.556 93 K HA 0.682 5.001 4.320 -0.002 0.000 0.274 93 K C -1.910 174.761 176.600 0.118 0.000 0.966 93 K CA -1.128 55.229 56.287 0.117 0.000 0.865 93 K CB 1.099 33.660 32.500 0.103 0.000 1.444 93 K HN 0.182 nan 8.250 nan 0.000 0.433 94 L N 1.740 123.017 121.223 0.089 0.000 2.313 94 L HA 0.542 4.880 4.340 -0.002 0.000 0.283 94 L C -1.601 175.380 176.870 0.185 0.000 1.013 94 L CA -0.452 54.494 54.840 0.178 0.000 0.816 94 L CB 1.901 44.064 42.059 0.173 0.000 1.236 94 L HN 0.578 nan 8.230 nan 0.000 0.419 95 V N 4.619 124.686 119.914 0.255 0.000 2.588 95 V HA 0.829 4.948 4.120 -0.002 0.000 0.304 95 V C -0.047 176.088 176.094 0.069 0.000 1.042 95 V CA -0.518 61.887 62.300 0.175 0.000 0.877 95 V CB 1.549 33.558 31.823 0.310 0.000 0.996 95 V HN 0.942 nan 8.190 nan 0.000 0.425 96 A N 5.159 127.811 122.820 -0.280 0.000 2.288 96 A HA 0.681 5.000 4.320 -0.002 0.000 0.320 96 A C -0.929 176.482 177.584 -0.288 0.000 1.217 96 A CA -0.515 51.078 52.037 -0.740 0.000 0.840 96 A CB 0.805 18.874 19.000 -1.552 0.000 1.179 96 A HN 0.897 nan 8.150 nan 0.000 0.504 97 W N 2.957 124.048 121.300 -0.347 0.000 2.529 97 W HA 0.312 4.971 4.660 -0.002 0.000 0.321 97 W C -1.190 175.213 176.519 -0.193 0.000 1.047 97 W CA -0.423 56.799 57.345 -0.205 0.000 1.216 97 W CB 1.724 31.110 29.460 -0.122 0.000 1.357 97 W HN 0.753 nan 8.180 nan 0.000 0.489 98 D N 3.142 123.235 120.400 -0.511 0.000 2.365 98 D HA 0.014 4.653 4.640 -0.002 0.000 0.237 98 D C 1.353 177.586 176.300 -0.112 0.000 1.190 98 D CA 0.155 53.979 54.000 -0.292 0.000 0.867 98 D CB 1.137 41.731 40.800 -0.343 0.000 1.050 98 D HN 0.384 nan 8.370 nan 0.000 0.491 99 T N 1.352 115.954 114.554 0.081 0.000 3.067 99 T HA -0.108 4.241 4.350 -0.002 0.000 0.261 99 T C 1.835 176.619 174.700 0.141 0.000 1.110 99 T CA 0.082 62.319 62.100 0.228 0.000 1.113 99 T CB -0.079 68.926 68.868 0.228 0.000 0.917 99 T HN 0.295 nan 8.240 nan 0.000 0.499 100 L N 1.918 123.176 121.223 0.058 0.000 2.027 100 L HA 0.147 4.486 4.340 -0.002 0.000 0.206 100 L C 1.666 178.552 176.870 0.027 0.000 1.074 100 L CA 1.735 56.600 54.840 0.041 0.000 0.745 100 L CB -0.631 41.435 42.059 0.011 0.000 0.898 100 L HN 0.180 nan 8.230 nan 0.000 0.433 101 N N -0.197 118.493 118.700 -0.017 0.000 2.254 101 N HA -0.028 4.710 4.740 -0.002 0.000 0.190 101 N C 0.038 175.531 175.510 -0.028 0.000 1.107 101 N CA 0.473 53.502 53.050 -0.036 0.000 0.869 101 N CB -0.213 38.225 38.487 -0.081 0.000 0.983 101 N HN 0.356 nan 8.380 nan 0.000 0.487 102 N N 2.091 120.799 118.700 0.015 0.000 2.671 102 N HA -0.212 4.527 4.740 -0.002 0.000 0.261 102 N C -1.018 174.450 175.510 -0.069 0.000 1.053 102 N CA 0.645 53.779 53.050 0.140 0.000 0.732 102 N CB -1.012 37.603 38.487 0.212 0.000 0.887 102 N HN 0.558 nan 8.380 nan 0.000 0.546 103 Q N -0.963 118.487 119.800 -0.582 0.000 2.462 103 Q HA 0.550 4.889 4.340 -0.002 0.000 0.285 103 Q C -0.853 174.184 176.000 -1.605 0.000 1.035 103 Q CA -1.288 54.016 55.803 -0.832 0.000 0.799 103 Q CB 0.990 29.473 28.738 -0.426 0.000 1.452 103 Q HN 0.167 nan 8.270 nan 0.000 0.404 104 L N 1.574 121.925 121.223 -1.455 0.000 2.499 104 L HA 0.093 4.432 4.340 -0.002 0.000 0.273 104 L C 0.682 177.190 176.870 -0.603 0.000 1.195 104 L CA 1.011 55.229 54.840 -1.037 0.000 0.882 104 L CB 1.280 43.074 42.059 -0.441 0.000 1.133 104 L HN 0.923 nan 8.230 nan 0.000 0.483 105 S N 4.853 120.256 115.700 -0.495 0.000 2.452 105 S HA 0.270 4.739 4.470 -0.002 0.000 0.225 105 S C 0.658 175.099 174.600 -0.265 0.000 1.057 105 S CA 0.144 58.129 58.200 -0.360 0.000 0.949 105 S CB 0.081 63.049 63.200 -0.385 0.000 0.836 105 S HN 0.782 nan 8.310 nan 0.000 0.518 106 R N -0.082 120.261 120.500 -0.261 0.000 2.664 106 R HA 0.541 4.880 4.340 -0.002 0.000 0.266 106 R C -2.426 173.791 176.300 -0.138 0.000 1.046 106 R CA -0.461 55.535 56.100 -0.172 0.000 0.885 106 R CB 1.495 31.718 30.300 -0.128 0.000 1.254 106 R HN 0.168 nan 8.270 nan 0.000 0.465 107 V N 5.178 125.006 119.914 -0.144 0.000 2.686 107 V HA 0.607 4.726 4.120 -0.002 0.000 0.306 107 V C -1.247 174.651 176.094 -0.326 0.000 1.065 107 V CA -0.657 61.508 62.300 -0.225 0.000 0.894 107 V CB 1.856 33.496 31.823 -0.306 0.000 1.004 107 V HN 0.725 nan 8.190 nan 0.000 0.424 108 I N 7.410 127.805 120.570 -0.291 0.000 2.439 108 I HA 0.452 4.621 4.170 -0.002 0.000 0.285 108 I C -1.079 174.864 176.117 -0.290 0.000 1.021 108 I CA -0.585 60.567 61.300 -0.246 0.000 1.091 108 I CB 1.756 39.725 38.000 -0.053 0.000 1.242 108 I HN 0.560 nan 8.210 nan 0.000 0.439 109 Y N 6.001 126.327 120.300 0.042 0.000 2.326 109 Y HA 0.391 4.940 4.550 -0.002 0.000 0.333 109 Y C 0.376 176.301 175.900 0.043 0.000 1.240 109 Y CA -0.597 57.526 58.100 0.040 0.000 1.365 109 Y CB 0.593 39.068 38.460 0.024 0.000 1.289 109 Y HN 0.364 nan 8.280 nan 0.000 0.548 110 L N 4.758 126.099 121.223 0.198 0.000 2.637 110 L HA 0.333 4.672 4.340 -0.002 0.000 0.241 110 L C -2.569 174.372 176.870 0.118 0.000 1.398 110 L CA -1.752 53.166 54.840 0.130 0.000 0.895 110 L CB 0.489 42.615 42.059 0.111 0.000 1.183 110 L HN 0.382 nan 8.230 nan 0.000 0.497 111 P HA 0.315 nan 4.420 nan 0.000 0.276 111 P C -2.630 174.709 177.300 0.066 0.000 1.261 111 P CA -1.903 61.244 63.100 0.078 0.000 0.800 111 P CB 0.002 31.737 31.700 0.059 0.000 1.066 112 P HA 0.025 nan 4.420 nan 0.000 0.265 112 P C -1.488 175.838 177.300 0.044 0.000 1.187 112 P CA -0.437 62.692 63.100 0.048 0.000 0.766 112 P CB -0.755 30.968 31.700 0.039 0.000 0.820 113 P HA 0.147 nan 4.420 nan 0.000 0.257 113 P C 1.002 178.335 177.300 0.055 0.000 1.281 113 P CA 0.295 63.423 63.100 0.047 0.000 0.826 113 P CB 0.112 31.837 31.700 0.041 0.000 1.237 114 I N 0.367 120.973 120.570 0.059 0.000 2.226 114 I HA -0.108 4.061 4.170 -0.002 0.000 0.245 114 I C 1.411 177.572 176.117 0.074 0.000 1.100 114 I CA 1.373 62.712 61.300 0.066 0.000 1.374 114 I CB -0.686 37.356 38.000 0.070 0.000 1.057 114 I HN 0.117 nan 8.210 nan 0.000 0.413 115 T N -0.818 113.781 114.554 0.076 0.000 2.950 115 T HA 0.682 5.031 4.350 -0.002 0.000 0.288 115 T C -0.362 174.382 174.700 0.074 0.000 1.035 115 T CA -0.790 61.360 62.100 0.083 0.000 1.028 115 T CB 1.963 70.887 68.868 0.094 0.000 1.109 115 T HN -0.051 nan 8.240 nan 0.000 0.514 116 L N 1.013 122.283 121.223 0.078 0.000 2.335 116 L HA 0.432 4.771 4.340 -0.002 0.000 0.268 116 L C 1.975 178.884 176.870 0.065 0.000 1.016 116 L CA -1.051 53.830 54.840 0.068 0.000 0.805 116 L CB 1.553 43.655 42.059 0.071 0.000 1.311 116 L HN 0.978 nan 8.230 nan 0.000 0.456 117 S N -0.369 115.362 115.700 0.053 0.000 2.442 117 S HA -0.131 4.338 4.470 -0.002 0.000 0.236 117 S C 0.895 175.524 174.600 0.048 0.000 1.007 117 S CA 1.212 59.439 58.200 0.044 0.000 0.965 117 S CB -0.499 62.721 63.200 0.034 0.000 0.773 117 S HN 0.850 nan 8.310 nan 0.000 0.504 118 N N 0.481 119.217 118.700 0.060 0.000 2.282 118 N HA 0.259 4.998 4.740 -0.002 0.000 0.240 118 N C -0.637 174.938 175.510 0.109 0.000 1.182 118 N CA -0.330 52.761 53.050 0.068 0.000 0.874 118 N CB -0.126 38.397 38.487 0.060 0.000 1.126 118 N HN 0.108 nan 8.380 nan 0.000 0.516 119 S N 0.577 116.349 115.700 0.120 0.000 2.569 119 S HA 0.165 4.634 4.470 -0.002 0.000 0.274 119 S C -0.706 174.050 174.600 0.259 0.000 1.353 119 S CA 0.123 58.425 58.200 0.170 0.000 1.023 119 S CB 0.229 63.517 63.200 0.147 0.000 0.876 119 S HN 0.406 nan 8.310 nan 0.000 0.540 120 F N 2.993 123.000 119.950 0.096 0.000 2.872 120 F HA 0.288 4.814 4.527 -0.002 0.000 0.365 120 F C -0.471 175.389 175.800 0.099 0.000 1.296 120 F CA -1.964 56.099 58.000 0.105 0.000 1.199 120 F CB 0.025 39.104 39.000 0.132 0.000 1.687 120 F HN 0.310 nan 8.300 nan 0.000 0.604 121 V N 2.152 122.250 119.914 0.308 0.000 2.425 121 V HA 0.261 4.380 4.120 -0.002 0.000 0.276 121 V C 0.538 176.673 176.094 0.067 0.000 1.017 121 V CA 0.410 62.797 62.300 0.145 0.000 1.062 121 V CB 0.695 32.603 31.823 0.142 0.000 0.997 121 V HN 0.616 nan 8.190 nan 0.000 0.476 122 N N 2.810 121.467 118.700 -0.071 0.000 2.545 122 N HA 0.180 4.919 4.740 -0.002 0.000 0.190 122 N C 0.134 175.607 175.510 -0.061 0.000 1.043 122 N CA 0.597 53.528 53.050 -0.199 0.000 0.879 122 N CB 0.405 38.682 38.487 -0.351 0.000 1.210 122 N HN 0.920 nan 8.380 nan 0.000 0.437 123 D N -0.901 119.497 120.400 -0.003 0.000 2.596 123 D HA 0.448 5.087 4.640 -0.002 0.000 0.262 123 D C -1.584 174.753 176.300 0.061 0.000 1.210 123 D CA -0.543 53.482 54.000 0.041 0.000 0.873 123 D CB 1.734 42.568 40.800 0.057 0.000 1.408 123 D HN 0.023 nan 8.370 nan 0.000 0.441 124 L N -1.730 119.535 121.223 0.069 0.000 2.540 124 L HA 1.000 5.339 4.340 -0.002 0.000 0.256 124 L C -1.719 175.184 176.870 0.055 0.000 1.001 124 L CA -0.996 53.873 54.840 0.050 0.000 0.843 124 L CB 2.026 44.089 42.059 0.007 0.000 1.436 124 L HN 0.410 nan 8.230 nan 0.000 0.410 125 A N 1.706 124.551 122.820 0.041 0.000 2.374 125 A HA 0.797 5.116 4.320 -0.002 0.000 0.305 125 A C -1.069 176.448 177.584 -0.112 0.000 1.053 125 A CA -0.604 51.465 52.037 0.053 0.000 0.726 125 A CB 1.992 21.116 19.000 0.207 0.000 1.229 125 A HN 0.548 nan 8.150 nan 0.000 0.431 126 V N 2.737 122.563 119.914 -0.147 0.000 2.347 126 V HA 0.317 4.435 4.120 -0.002 0.000 0.280 126 V C -0.614 175.399 176.094 -0.135 0.000 1.021 126 V CA -0.403 61.721 62.300 -0.293 0.000 0.847 126 V CB 1.437 33.034 31.823 -0.377 0.000 0.990 126 V HN 0.884 nan 8.190 nan 0.000 0.444 127 D N 4.707 125.007 120.400 -0.167 0.000 2.467 127 D HA 0.297 4.936 4.640 -0.002 0.000 0.220 127 D C 0.794 177.093 176.300 -0.000 0.000 1.103 127 D CA -0.225 53.770 54.000 -0.008 0.000 0.886 127 D CB 1.184 42.039 40.800 0.092 0.000 1.025 127 D HN 0.438 nan 8.370 nan 0.000 0.514 128 L N 3.307 124.532 121.223 0.003 0.000 2.478 128 L HA -0.031 4.308 4.340 -0.002 0.000 0.223 128 L C 1.768 178.625 176.870 -0.022 0.000 1.140 128 L CA 0.055 54.900 54.840 0.008 0.000 0.842 128 L CB -0.042 42.033 42.059 0.027 0.000 0.953 128 L HN 0.482 nan 8.230 nan 0.000 0.452 129 I N -0.427 120.093 120.570 -0.084 0.000 2.277 129 I HA -0.203 3.966 4.170 -0.002 0.000 0.243 129 I C 2.018 177.964 176.117 -0.285 0.000 1.094 129 I CA 1.727 62.890 61.300 -0.229 0.000 1.393 129 I CB -1.074 36.699 38.000 -0.378 0.000 1.078 129 I HN 0.311 nan 8.210 nan 0.000 0.417 130 H N 0.763 119.876 119.070 0.072 0.000 2.575 130 H HA 0.198 4.753 4.556 -0.002 0.000 0.267 130 H C -0.121 175.343 175.328 0.226 0.000 0.966 130 H CA -0.133 55.986 56.048 0.118 0.000 1.165 130 H CB 0.086 29.891 29.762 0.071 0.000 1.433 130 H HN 0.183 nan 8.280 nan 0.000 0.544 131 N N 0.493 119.316 118.700 0.205 0.000 2.708 131 N HA -0.197 4.542 4.740 -0.002 0.000 0.255 131 N C -1.384 174.182 175.510 0.093 0.000 1.046 131 N CA 0.835 53.955 53.050 0.116 0.000 0.715 131 N CB -1.518 37.016 38.487 0.079 0.000 0.895 131 N HN 0.229 nan 8.380 nan 0.000 0.545 132 F N -0.897 118.954 119.950 -0.165 0.000 2.603 132 F HA 0.615 5.141 4.527 -0.002 0.000 0.317 132 F C 0.237 175.675 175.800 -0.605 0.000 1.066 132 F CA -0.763 57.037 58.000 -0.332 0.000 0.941 132 F CB 1.786 40.582 39.000 -0.340 0.000 1.291 132 F HN -0.194 nan 8.300 nan 0.000 0.472 133 V N 2.529 122.145 119.914 -0.496 0.000 2.555 133 V HA 0.428 4.547 4.120 -0.002 0.000 0.302 133 V C -1.358 174.461 176.094 -0.458 0.000 1.038 133 V CA -0.954 61.002 62.300 -0.575 0.000 0.887 133 V CB 1.667 33.156 31.823 -0.556 0.000 0.991 133 V HN 0.479 nan 8.190 nan 0.000 0.434 134 Y N 4.379 124.679 120.300 -0.000 0.000 2.352 134 Y HA 0.721 5.270 4.550 -0.001 0.000 0.339 134 Y C -0.019 175.888 175.900 0.012 0.000 0.992 134 Y CA -1.314 56.805 58.100 0.031 0.000 1.100 134 Y CB 1.394 39.874 38.460 0.035 0.000 1.192 134 Y HN 0.402 nan 8.280 nan 0.000 0.458 135 I N 2.712 123.380 120.570 0.164 0.000 2.465 135 I HA 0.377 4.545 4.170 -0.002 0.000 0.291 135 I C -0.461 175.717 176.117 0.102 0.000 1.014 135 I CA -0.840 60.523 61.300 0.104 0.000 1.093 135 I CB 2.055 40.102 38.000 0.078 0.000 1.267 135 I HN 0.645 nan 8.210 nan 0.000 0.431 136 S N 2.613 118.362 115.700 0.082 0.000 2.537 136 S HA 0.416 4.885 4.470 -0.002 0.000 0.275 136 S C -0.587 174.046 174.600 0.055 0.000 1.272 136 S CA -0.625 57.616 58.200 0.067 0.000 1.050 136 S CB 1.679 64.915 63.200 0.059 0.000 0.961 136 S HN 0.596 nan 8.310 nan 0.000 0.496 137 D N 2.238 122.677 120.400 0.066 0.000 2.378 137 D HA 0.333 4.971 4.640 -0.002 0.000 0.265 137 D C -2.509 173.846 176.300 0.091 0.000 1.229 137 D CA -2.094 51.955 54.000 0.082 0.000 0.914 137 D CB 1.319 42.179 40.800 0.101 0.000 1.140 137 D HN 0.295 nan 8.370 nan 0.000 0.516 138 P HA 0.201 nan 4.420 nan 0.000 0.225 138 P C 0.060 177.462 177.300 0.170 0.000 1.768 138 P CA -0.214 62.952 63.100 0.110 0.000 0.943 138 P CB -0.294 31.456 31.700 0.084 0.000 1.936 139 A N 2.964 125.881 122.820 0.163 0.000 2.555 139 A HA 0.233 4.552 4.320 -0.002 0.000 0.233 139 A C -1.969 175.702 177.584 0.144 0.000 1.060 139 A CA -0.887 51.249 52.037 0.166 0.000 0.759 139 A CB -1.162 17.917 19.000 0.131 0.000 0.995 139 A HN 0.227 nan 8.150 nan 0.000 0.506 140 P HA 0.047 nan 4.420 nan 0.000 0.264 140 P C 0.313 177.671 177.300 0.096 0.000 1.183 140 P CA 0.537 63.706 63.100 0.115 0.000 0.763 140 P CB 0.306 32.062 31.700 0.093 0.000 0.807 141 D N 1.783 122.243 120.400 0.100 0.000 3.685 141 D HA -0.229 4.409 4.640 -0.002 0.000 0.152 141 D C 0.710 177.053 176.300 0.070 0.000 0.966 141 D CA 1.823 55.874 54.000 0.085 0.000 1.085 141 D CB -1.217 39.623 40.800 0.065 0.000 0.521 141 D HN 0.587 nan 8.370 nan 0.000 0.543 142 D N 1.030 121.459 120.400 0.047 0.000 2.336 142 D HA -0.023 4.616 4.640 -0.002 0.000 0.229 142 D C 1.058 177.386 176.300 0.046 0.000 1.061 142 D CA 0.606 54.627 54.000 0.035 0.000 0.875 142 D CB -0.284 40.522 40.800 0.011 0.000 0.904 142 D HN 0.336 nan 8.370 nan 0.000 0.525 143 K N 0.152 120.588 120.400 0.061 0.000 2.444 143 K HA 0.255 4.574 4.320 -0.002 0.000 0.193 143 K C 0.817 177.465 176.600 0.080 0.000 1.024 143 K CA -0.037 56.290 56.287 0.068 0.000 1.077 143 K CB 0.467 33.008 32.500 0.069 0.000 0.833 143 K HN 0.139 nan 8.250 nan 0.000 0.517 144 A N 1.619 124.489 122.820 0.084 0.000 2.531 144 A HA 0.420 4.739 4.320 -0.002 0.000 0.236 144 A C 0.137 177.770 177.584 0.082 0.000 1.062 144 A CA 0.338 52.428 52.037 0.088 0.000 0.760 144 A CB 0.181 19.234 19.000 0.089 0.000 0.995 144 A HN 0.299 nan 8.150 nan 0.000 0.501 145 A N 1.460 124.328 122.820 0.079 0.000 2.602 145 A HA 0.691 5.010 4.320 -0.002 0.000 0.290 145 A C -0.856 176.767 177.584 0.065 0.000 1.114 145 A CA -0.638 51.441 52.037 0.071 0.000 0.683 145 A CB 0.618 19.663 19.000 0.075 0.000 1.281 145 A HN 0.834 nan 8.150 nan 0.000 0.416 146 L N 0.349 121.602 121.223 0.052 0.000 2.375 146 L HA 0.624 4.963 4.340 -0.002 0.000 0.268 146 L C -0.761 176.155 176.870 0.076 0.000 1.058 146 L CA -0.558 54.319 54.840 0.061 0.000 0.803 146 L CB 1.510 43.590 42.059 0.036 0.000 1.212 146 L HN 0.581 nan 8.230 nan 0.000 0.451 147 I N 1.929 122.560 120.570 0.101 0.000 2.465 147 I HA 0.390 4.559 4.170 -0.002 0.000 0.291 147 I C -0.419 175.796 176.117 0.163 0.000 1.014 147 I CA -0.567 60.799 61.300 0.109 0.000 1.093 147 I CB 1.711 39.767 38.000 0.094 0.000 1.267 147 I HN 0.600 nan 8.210 nan 0.000 0.431 148 R N 5.498 126.111 120.500 0.188 0.000 2.445 148 R HA 0.809 5.148 4.340 -0.002 0.000 0.308 148 R C -1.757 174.660 176.300 0.195 0.000 0.961 148 R CA -0.754 55.536 56.100 0.317 0.000 0.862 148 R CB 1.790 32.340 30.300 0.416 0.000 1.144 148 R HN 0.313 nan 8.270 nan 0.000 0.447 149 V N 2.650 122.608 119.914 0.072 0.000 2.407 149 V HA 0.130 4.248 4.120 -0.002 0.000 0.291 149 V C -0.669 175.026 176.094 -0.665 0.000 1.018 149 V CA -0.816 61.373 62.300 -0.185 0.000 0.842 149 V CB 1.545 33.272 31.823 -0.161 0.000 0.996 149 V HN 0.794 nan 8.190 nan 0.000 0.426 150 D N 4.172 124.072 120.400 -0.833 0.000 2.336 150 D HA 0.233 4.872 4.640 -0.002 0.000 0.249 150 D C 0.961 176.922 176.300 -0.564 0.000 1.213 150 D CA -0.013 53.252 54.000 -1.224 0.000 0.870 150 D CB 1.427 41.804 40.800 -0.705 0.000 1.076 150 D HN 0.464 nan 8.370 nan 0.000 0.483 151 L N 3.002 123.941 121.223 -0.473 0.000 2.376 151 L HA -0.139 4.200 4.340 -0.002 0.000 0.219 151 L C 2.152 178.955 176.870 -0.112 0.000 1.133 151 L CA 0.512 55.235 54.840 -0.196 0.000 0.816 151 L CB -0.154 41.844 42.059 -0.102 0.000 0.933 151 L HN 0.418 nan 8.230 nan 0.000 0.449 152 Q N 0.489 120.215 119.800 -0.124 0.000 2.079 152 Q HA -0.161 4.178 4.340 -0.002 0.000 0.200 152 Q C 2.084 178.053 176.000 -0.050 0.000 0.974 152 Q CA 2.380 58.150 55.803 -0.055 0.000 0.840 152 Q CB -0.076 28.648 28.738 -0.024 0.000 0.898 152 Q HN 0.511 nan 8.270 nan 0.000 0.430 153 T N -5.524 108.984 114.554 -0.076 0.000 2.990 153 T HA 0.378 4.727 4.350 -0.002 0.000 0.249 153 T C 1.373 176.043 174.700 -0.049 0.000 1.039 153 T CA 0.465 62.535 62.100 -0.049 0.000 1.036 153 T CB 0.422 69.267 68.868 -0.038 0.000 0.994 153 T HN 0.464 nan 8.240 nan 0.000 0.489 154 G N 1.237 109.989 108.800 -0.080 0.000 2.179 154 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.260 154 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.260 154 G C -0.099 174.767 174.900 -0.057 0.000 0.977 154 G CA 0.078 45.140 45.100 -0.063 0.000 0.641 154 G HN 0.737 nan 8.290 nan 0.000 0.533 155 L N 1.404 122.584 121.223 -0.072 0.000 2.455 155 L HA 0.635 4.974 4.340 -0.002 0.000 0.272 155 L C 0.539 177.382 176.870 -0.046 0.000 1.174 155 L CA 0.613 55.430 54.840 -0.039 0.000 0.869 155 L CB 0.595 42.639 42.059 -0.024 0.000 1.130 155 L HN 0.955 nan 8.230 nan 0.000 0.474 156 A N 4.633 127.453 122.820 0.000 0.000 2.365 156 A HA 0.971 5.290 4.320 -0.002 0.000 0.318 156 A C -0.972 176.641 177.584 0.049 0.000 1.091 156 A CA -0.013 52.036 52.037 0.021 0.000 0.763 156 A CB 1.489 20.506 19.000 0.028 0.000 1.248 156 A HN 1.233 nan 8.150 nan 0.000 0.442 157 A N 1.552 124.413 122.820 0.069 0.000 2.520 157 A HA 0.724 5.043 4.320 -0.002 0.000 0.298 157 A C -0.439 177.189 177.584 0.074 0.000 1.051 157 A CA -0.630 51.449 52.037 0.070 0.000 0.690 157 A CB 1.062 20.105 19.000 0.072 0.000 1.281 157 A HN 0.946 nan 8.150 nan 0.000 0.402 158 R N 0.987 121.525 120.500 0.064 0.000 2.340 158 R HA 0.567 4.906 4.340 -0.002 0.000 0.300 158 R C -0.467 175.861 176.300 0.047 0.000 1.069 158 R CA 0.007 56.144 56.100 0.062 0.000 0.984 158 R CB 0.674 31.011 30.300 0.063 0.000 1.003 158 R HN 1.052 nan 8.270 nan 0.000 0.459 159 V N 1.921 121.856 119.914 0.036 0.000 3.078 159 V HA 0.453 4.572 4.120 -0.002 0.000 0.311 159 V C 0.387 176.471 176.094 -0.017 0.000 1.138 159 V CA -1.020 61.277 62.300 -0.005 0.000 1.007 159 V CB 1.786 33.590 31.823 -0.033 0.000 1.045 159 V HN 0.999 nan 8.190 nan 0.000 0.432 160 L N -0.729 120.444 121.223 -0.083 0.000 4.291 160 L HA -0.173 4.166 4.340 -0.002 0.000 0.413 160 L C 0.894 177.857 176.870 0.155 0.000 1.162 160 L CA 1.266 56.041 54.840 -0.108 0.000 0.961 160 L CB -0.950 41.018 42.059 -0.151 0.000 2.095 160 L HN 1.054 nan 8.230 nan 0.000 0.838 161 Q N 0.599 120.499 119.800 0.166 0.000 2.263 161 Q HA 0.279 4.618 4.340 -0.002 0.000 0.289 161 Q C 1.483 177.602 176.000 0.199 0.000 1.061 161 Q CA 1.219 57.117 55.803 0.158 0.000 0.927 161 Q CB 0.500 29.306 28.738 0.113 0.000 1.154 161 Q HN 0.403 nan 8.270 nan 0.000 0.378 162 G N 2.853 111.724 108.800 0.118 0.000 2.184 162 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.264 162 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.264 162 G C -0.482 174.413 174.900 -0.009 0.000 0.975 162 G CA 0.245 45.367 45.100 0.037 0.000 0.642 162 G HN 0.639 nan 8.290 nan 0.000 0.536 163 Y N 1.163 121.440 120.300 -0.038 0.000 2.326 163 Y HA 0.454 5.004 4.550 0.000 0.000 0.333 163 Y C -1.612 174.227 175.900 -0.103 0.000 1.240 163 Y CA -1.758 56.307 58.100 -0.058 0.000 1.365 163 Y CB 0.610 39.035 38.460 -0.058 0.000 1.289 163 Y HN -0.027 nan 8.280 nan 0.000 0.548 164 P HA 0.106 nan 4.420 nan 0.000 0.264 164 P C 0.499 177.624 177.300 -0.292 0.000 1.193 164 P CA 1.543 64.580 63.100 -0.105 0.000 0.763 164 P CB 0.473 32.153 31.700 -0.033 0.000 0.810 165 G N 2.638 111.007 108.800 -0.719 0.000 2.213 165 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.236 165 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.236 165 G C 0.606 175.221 174.900 -0.476 0.000 0.991 165 G CA 0.022 44.377 45.100 -1.241 0.000 0.629 165 G HN 0.449 nan 8.290 nan 0.000 0.517 166 I N 0.611 121.051 120.570 -0.216 0.000 3.873 166 I HA 0.448 4.617 4.170 -0.002 0.000 0.284 166 I C 1.830 177.943 176.117 -0.006 0.000 1.186 166 I CA 0.872 62.139 61.300 -0.055 0.000 1.362 166 I CB -0.979 37.027 38.000 0.009 0.000 1.432 166 I HN 0.385 nan 8.210 nan 0.000 0.454 167 A N 4.241 127.055 122.820 -0.010 0.000 2.386 167 A HA 0.428 4.747 4.320 -0.002 0.000 0.248 167 A C -2.175 175.434 177.584 0.042 0.000 1.082 167 A CA -0.640 51.410 52.037 0.021 0.000 0.789 167 A CB -0.767 18.232 19.000 -0.001 0.000 1.025 167 A HN 0.053 nan 8.150 nan 0.000 0.490 168 P HA 0.271 nan 4.420 nan 0.000 0.276 168 P C -0.535 176.817 177.300 0.086 0.000 1.261 168 P CA -0.223 62.954 63.100 0.128 0.000 0.800 168 P CB 0.707 32.515 31.700 0.179 0.000 1.066 169 E N -0.465 119.804 120.200 0.116 0.000 2.254 169 E HA 0.174 4.523 4.350 -0.002 0.000 0.261 169 E C -0.423 176.184 176.600 0.012 0.000 1.051 169 E CA -0.531 55.908 56.400 0.064 0.000 0.902 169 E CB 0.414 30.167 29.700 0.088 0.000 1.168 169 E HN 0.361 nan 8.360 nan 0.000 0.423 170 D N 1.916 122.274 120.400 -0.069 0.000 2.619 170 D HA 0.180 4.819 4.640 -0.002 0.000 0.224 170 D C -1.223 175.045 176.300 -0.053 0.000 1.133 170 D CA 0.083 53.958 54.000 -0.209 0.000 1.017 170 D CB -0.480 40.213 40.800 -0.179 0.000 1.077 170 D HN 0.293 nan 8.370 nan 0.000 0.503 171 I N 1.010 121.644 120.570 0.108 0.000 2.533 171 I HA 0.297 4.466 4.170 -0.002 0.000 0.290 171 I C -1.223 175.125 176.117 0.387 0.000 1.056 171 I CA -0.832 60.591 61.300 0.204 0.000 1.057 171 I CB 1.677 39.775 38.000 0.163 0.000 1.240 171 I HN -0.150 nan 8.210 nan 0.000 0.423 172 D N 6.966 127.540 120.400 0.290 0.000 2.210 172 D HA 0.299 4.938 4.640 -0.002 0.000 0.249 172 D C -0.533 175.886 176.300 0.199 0.000 1.062 172 D CA -0.146 54.002 54.000 0.247 0.000 0.891 172 D CB 2.259 43.156 40.800 0.161 0.000 1.186 172 D HN 0.285 nan 8.370 nan 0.000 0.432 173 L N 2.719 124.079 121.223 0.228 0.000 2.281 173 L HA 0.298 4.637 4.340 -0.002 0.000 0.285 173 L C -1.089 175.832 176.870 0.086 0.000 1.074 173 L CA -0.201 54.706 54.840 0.111 0.000 0.817 173 L CB 0.802 42.931 42.059 0.116 0.000 1.168 173 L HN 0.095 nan 8.230 nan 0.000 0.434 174 V N 7.062 126.992 119.914 0.026 0.000 2.531 174 V HA 0.508 4.627 4.120 -0.002 0.000 0.301 174 V C -0.156 175.926 176.094 -0.019 0.000 1.034 174 V CA -0.486 61.831 62.300 0.028 0.000 0.865 174 V CB 1.767 33.606 31.823 0.027 0.000 0.995 174 V HN 0.594 nan 8.190 nan 0.000 0.424 175 I N 3.240 123.823 120.570 0.022 0.000 2.447 175 I HA 0.432 4.601 4.170 -0.002 0.000 0.287 175 I C 0.072 176.226 176.117 0.063 0.000 1.023 175 I CA -0.444 60.850 61.300 -0.011 0.000 1.083 175 I CB 1.692 39.663 38.000 -0.048 0.000 1.245 175 I HN 0.681 nan 8.210 nan 0.000 0.434 176 D N 5.323 125.746 120.400 0.039 0.000 2.701 176 D HA -0.200 4.439 4.640 -0.002 0.000 0.235 176 D C 1.157 177.502 176.300 0.076 0.000 1.155 176 D CA 1.707 55.751 54.000 0.073 0.000 0.649 176 D CB -0.665 40.207 40.800 0.120 0.000 1.050 176 D HN 1.119 nan 8.370 nan 0.000 0.425 177 G N -2.026 106.807 108.800 0.055 0.000 2.184 177 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.264 177 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.264 177 G C 0.352 175.291 174.900 0.065 0.000 0.975 177 G CA 0.378 45.511 45.100 0.054 0.000 0.642 177 G HN 0.908 nan 8.290 nan 0.000 0.536 178 V N 2.926 122.893 119.914 0.088 0.000 2.357 178 V HA 0.505 4.624 4.120 -0.002 0.000 0.284 178 V C -1.598 174.559 176.094 0.106 0.000 1.018 178 V CA -1.654 60.706 62.300 0.101 0.000 0.841 178 V CB 1.963 33.869 31.823 0.139 0.000 0.991 178 V HN 0.190 nan 8.190 nan 0.000 0.437 179 P HA 0.143 nan 4.420 nan 0.000 0.271 179 P C -0.161 177.203 177.300 0.108 0.000 1.218 179 P CA 0.006 63.158 63.100 0.087 0.000 0.780 179 P CB 1.048 32.787 31.700 0.064 0.000 0.901 180 V N 4.061 124.054 119.914 0.131 0.000 2.673 180 V HA -0.023 4.095 4.120 -0.002 0.000 0.303 180 V C 0.793 176.928 176.094 0.068 0.000 1.046 180 V CA 0.802 63.184 62.300 0.137 0.000 1.126 180 V CB -0.575 31.375 31.823 0.210 0.000 0.934 180 V HN 0.547 nan 8.190 nan 0.000 0.487 181 Q N 4.252 124.077 119.800 0.041 0.000 2.271 181 Q HA 0.482 4.821 4.340 -0.002 0.000 0.268 181 Q C -1.463 174.522 176.000 -0.026 0.000 1.021 181 Q CA -0.766 55.040 55.803 0.006 0.000 0.802 181 Q CB 2.498 31.242 28.738 0.010 0.000 1.282 181 Q HN 0.498 nan 8.270 nan 0.000 0.431 182 I N 2.294 122.842 120.570 -0.037 0.000 2.297 182 I HA 0.275 4.444 4.170 -0.002 0.000 0.291 182 I C 0.894 176.977 176.117 -0.057 0.000 1.033 182 I CA -0.143 61.119 61.300 -0.064 0.000 1.253 182 I CB 0.412 38.381 38.000 -0.052 0.000 1.396 182 I HN 0.641 nan 8.210 nan 0.000 0.476 183 G N 6.685 115.442 108.800 -0.071 0.000 2.441 183 G HA2 0.314 4.273 3.960 -0.002 0.000 0.243 183 G HA3 0.314 4.273 3.960 -0.002 0.000 0.243 183 G C -0.028 174.840 174.900 -0.053 0.000 1.281 183 G CA -0.324 44.742 45.100 -0.056 0.000 0.854 183 G HN 0.530 nan 8.290 nan 0.000 0.560 184 Q N 1.628 121.406 119.800 -0.036 0.000 2.241 184 Q HA 0.268 4.607 4.340 -0.002 0.000 0.262 184 Q C -1.713 174.270 176.000 -0.028 0.000 1.014 184 Q CA -1.924 53.861 55.803 -0.030 0.000 0.885 184 Q CB 1.647 30.374 28.738 -0.018 0.000 1.311 184 Q HN 0.216 nan 8.270 nan 0.000 0.461 185 P HA -0.154 nan 4.420 nan 0.000 0.219 185 P C 0.390 177.681 177.300 -0.016 0.000 1.146 185 P CA 1.337 64.424 63.100 -0.021 0.000 0.808 185 P CB 0.206 31.896 31.700 -0.017 0.000 0.779 186 D N -1.862 118.530 120.400 -0.013 0.000 2.336 186 D HA 0.071 4.709 4.640 -0.002 0.000 0.229 186 D C 1.438 177.731 176.300 -0.011 0.000 1.061 186 D CA 0.595 54.589 54.000 -0.010 0.000 0.875 186 D CB -0.944 39.852 40.800 -0.007 0.000 0.904 186 D HN 0.221 nan 8.370 nan 0.000 0.525 187 G N 0.012 108.803 108.800 -0.015 0.000 2.205 187 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.261 187 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.261 187 G C 0.626 175.518 174.900 -0.013 0.000 0.980 187 G CA 0.762 45.852 45.100 -0.015 0.000 0.632 187 G HN 0.812 nan 8.290 nan 0.000 0.533 188 T N -1.600 112.947 114.554 -0.011 0.000 2.770 188 T HA 0.737 5.086 4.350 -0.002 0.000 0.281 188 T C 0.482 175.175 174.700 -0.011 0.000 0.981 188 T CA 0.223 62.318 62.100 -0.008 0.000 0.955 188 T CB 1.941 70.807 68.868 -0.003 0.000 1.060 188 T HN 1.734 nan 8.240 nan 0.000 0.531 189 V N -1.769 118.141 119.914 -0.007 0.000 2.962 189 V HA 0.797 4.916 4.120 -0.002 0.000 0.313 189 V C -0.877 175.216 176.094 -0.002 0.000 1.099 189 V CA -1.307 60.988 62.300 -0.009 0.000 0.971 189 V CB 1.493 33.311 31.823 -0.008 0.000 1.028 189 V HN 0.992 nan 8.190 nan 0.000 0.430 190 I N 2.095 122.661 120.570 -0.007 0.000 2.545 190 I HA 0.564 4.733 4.170 -0.002 0.000 0.292 190 I C -0.037 176.068 176.117 -0.020 0.000 1.040 190 I CA -0.807 60.493 61.300 -0.001 0.000 1.068 190 I CB 2.365 40.367 38.000 0.003 0.000 1.251 190 I HN 0.621 nan 8.210 nan 0.000 0.424 191 R N 6.204 126.689 120.500 -0.025 0.000 2.267 191 R HA 0.311 4.650 4.340 -0.002 0.000 0.319 191 R C -2.376 173.746 176.300 -0.297 0.000 1.067 191 R CA -1.404 54.632 56.100 -0.106 0.000 0.936 191 R CB 0.535 30.798 30.300 -0.061 0.000 1.006 191 R HN 0.301 nan 8.270 nan 0.000 0.452 192 P HA 0.136 nan 4.420 nan 0.000 0.277 192 P C -1.171 175.493 177.300 -1.060 0.000 1.240 192 P CA -0.446 62.417 63.100 -0.395 0.000 0.798 192 P CB 0.963 32.591 31.700 -0.120 0.000 0.979 193 H N 1.088 119.940 119.070 -0.363 0.000 2.970 193 H HA 0.418 4.974 4.556 -0.000 0.000 0.315 193 H C -0.629 174.634 175.328 -0.108 0.000 0.992 193 H CA -0.578 55.163 56.048 -0.511 0.000 1.363 193 H CB 0.778 30.406 29.762 -0.223 0.000 1.532 193 H HN 0.119 nan 8.280 nan 0.000 0.514 194 L N 2.218 123.570 121.223 0.215 0.000 2.329 194 L HA 0.535 4.874 4.340 -0.002 0.000 0.279 194 L C 1.260 178.295 176.870 0.275 0.000 1.014 194 L CA -0.158 54.853 54.840 0.286 0.000 0.814 194 L CB 1.560 43.814 42.059 0.325 0.000 1.257 194 L HN 0.819 nan 8.230 nan 0.000 0.424 195 G N 1.590 110.497 108.800 0.179 0.000 2.624 195 G HA2 0.268 4.227 3.960 -0.002 0.000 0.217 195 G HA3 0.268 4.227 3.960 -0.002 0.000 0.217 195 G C -0.226 174.744 174.900 0.118 0.000 1.506 195 G CA -0.454 44.727 45.100 0.135 0.000 1.072 195 G HN 0.407 nan 8.290 nan 0.000 0.568 196 V N 0.964 120.930 119.914 0.087 0.000 2.583 196 V HA 0.034 4.153 4.120 -0.002 0.000 0.302 196 V C 0.854 176.995 176.094 0.077 0.000 1.033 196 V CA 1.942 64.290 62.300 0.080 0.000 1.194 196 V CB 0.406 32.266 31.823 0.060 0.000 0.879 196 V HN 0.913 nan 8.190 nan 0.000 0.482 197 N N 4.004 122.752 118.700 0.081 0.000 2.357 197 N HA 0.284 5.023 4.740 -0.002 0.000 0.260 197 N C 0.443 175.997 175.510 0.073 0.000 1.035 197 N CA 0.535 53.625 53.050 0.065 0.000 0.839 197 N CB 0.590 39.126 38.487 0.082 0.000 1.723 197 N HN 0.758 nan 8.380 nan 0.000 0.617 198 G N 1.231 110.088 108.800 0.095 0.000 2.343 198 G HA2 0.594 4.553 3.960 -0.002 0.000 0.319 198 G HA3 0.594 4.553 3.960 -0.002 0.000 0.319 198 G C -0.622 174.354 174.900 0.126 0.000 1.126 198 G CA -0.504 44.665 45.100 0.115 0.000 0.889 198 G HN 0.367 nan 8.290 nan 0.000 0.457 199 I N -0.579 120.073 120.570 0.138 0.000 2.802 199 I HA 0.865 5.034 4.170 -0.002 0.000 0.298 199 I C -1.490 174.732 176.117 0.175 0.000 1.176 199 I CA -1.399 59.993 61.300 0.154 0.000 1.025 199 I CB 2.492 40.575 38.000 0.138 0.000 1.243 199 I HN 0.463 nan 8.210 nan 0.000 0.424 200 V N 5.532 125.571 119.914 0.209 0.000 2.924 200 V HA 0.458 4.577 4.120 -0.002 0.000 0.300 200 V C -1.126 175.129 176.094 0.268 0.000 1.227 200 V CA -0.428 62.002 62.300 0.217 0.000 0.954 200 V CB 2.445 34.383 31.823 0.191 0.000 1.055 200 V HN 0.761 nan 8.190 nan 0.000 0.429 201 L N 5.010 126.376 121.223 0.238 0.000 2.371 201 L HA 0.435 4.774 4.340 -0.002 0.000 0.272 201 L C 0.174 177.194 176.870 0.251 0.000 1.124 201 L CA -0.450 54.542 54.840 0.253 0.000 0.816 201 L CB 1.181 43.368 42.059 0.214 0.000 1.129 201 L HN 0.886 nan 8.230 nan 0.000 0.448 202 D N 1.976 122.568 120.400 0.321 0.000 2.363 202 D HA 0.071 4.709 4.640 -0.002 0.000 0.240 202 D C 0.894 177.296 176.300 0.170 0.000 1.236 202 D CA -0.039 54.128 54.000 0.278 0.000 0.927 202 D CB 0.921 42.006 40.800 0.475 0.000 1.150 202 D HN 0.524 nan 8.370 nan 0.000 0.458 203 A N 0.156 123.027 122.820 0.085 0.000 2.125 203 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 203 A C 1.571 179.197 177.584 0.069 0.000 1.156 203 A CA 1.144 53.197 52.037 0.027 0.000 0.671 203 A CB -0.603 18.346 19.000 -0.085 0.000 0.794 203 A HN 0.594 nan 8.150 nan 0.000 0.459 204 E N -0.015 120.265 120.200 0.133 0.000 2.474 204 E HA 0.071 4.420 4.350 -0.002 0.000 0.195 204 E C 0.069 176.723 176.600 0.090 0.000 1.039 204 E CA -0.014 56.454 56.400 0.113 0.000 0.881 204 E CB 0.002 29.796 29.700 0.156 0.000 0.970 204 E HN 0.508 nan 8.360 nan 0.000 0.486 205 N N 0.626 119.395 118.700 0.115 0.000 2.725 205 N HA -0.279 4.460 4.740 -0.002 0.000 0.249 205 N C 0.685 176.255 175.510 0.099 0.000 1.103 205 N CA 1.211 54.329 53.050 0.113 0.000 0.707 205 N CB -0.900 37.628 38.487 0.067 0.000 1.043 205 N HN 0.484 nan 8.380 nan 0.000 0.553 206 E N -0.995 119.258 120.200 0.088 0.000 2.079 206 E HA 0.002 4.351 4.350 -0.002 0.000 0.191 206 E C -0.137 176.322 176.600 -0.236 0.000 0.961 206 E CA 0.526 56.880 56.400 -0.077 0.000 0.823 206 E CB 0.306 29.960 29.700 -0.076 0.000 0.789 206 E HN 0.332 nan 8.360 nan 0.000 0.459 207 W N 0.840 122.139 121.300 -0.002 0.000 2.606 207 W HA 0.418 5.077 4.660 -0.002 0.000 0.332 207 W C -0.924 175.519 176.519 -0.127 0.000 1.052 207 W CA -0.921 56.332 57.345 -0.154 0.000 1.223 207 W CB 1.248 30.514 29.460 -0.323 0.000 1.383 207 W HN 0.030 nan 8.180 nan 0.000 0.524 208 L N 4.310 125.558 121.223 0.042 0.000 2.265 208 L HA 0.457 4.796 4.340 -0.002 0.000 0.289 208 L C -1.094 175.709 176.870 -0.111 0.000 1.033 208 L CA -0.821 54.029 54.840 0.018 0.000 0.814 208 L CB -0.202 41.804 42.059 -0.089 0.000 1.203 208 L HN 0.309 nan 8.230 nan 0.000 0.423 209 Y N 5.401 125.740 120.300 0.064 0.000 2.319 209 Y HA 0.503 5.051 4.550 -0.002 0.000 0.328 209 Y C -0.213 175.718 175.900 0.051 0.000 1.133 209 Y CA -0.110 57.996 58.100 0.009 0.000 1.265 209 Y CB 0.962 39.382 38.460 -0.067 0.000 1.218 209 Y HN 0.404 nan 8.280 nan 0.000 0.508 210 L N 3.003 124.331 121.223 0.175 0.000 2.372 210 L HA 0.401 4.740 4.340 -0.002 0.000 0.273 210 L C -0.345 176.655 176.870 0.217 0.000 0.989 210 L CA -0.569 54.369 54.840 0.163 0.000 0.841 210 L CB 1.722 43.854 42.059 0.122 0.000 1.225 210 L HN 0.508 nan 8.230 nan 0.000 0.414 211 S N 4.761 120.565 115.700 0.173 0.000 2.532 211 S HA 0.559 5.028 4.470 -0.002 0.000 0.318 211 S C -2.381 172.302 174.600 0.138 0.000 1.083 211 S CA -1.446 56.852 58.200 0.163 0.000 1.131 211 S CB 0.844 64.115 63.200 0.118 0.000 0.973 211 S HN 0.228 nan 8.310 nan 0.000 0.468 215 S N 0.224 116.001 115.700 0.127 0.000 2.537 215 S HA 0.374 4.843 4.470 -0.002 0.000 0.271 215 S C 0.454 175.093 174.600 0.065 0.000 1.148 215 S CA -0.047 58.228 58.200 0.126 0.000 0.868 215 S CB 1.089 64.398 63.200 0.183 0.000 1.115 215 S HN 0.445 nan 8.310 nan 0.000 0.461 216 T N 0.230 114.816 114.554 0.053 0.000 3.186 216 T HA 0.480 4.828 4.350 -0.002 0.000 0.257 216 T C 0.389 175.081 174.700 -0.014 0.000 1.029 216 T CA -0.200 61.900 62.100 0.001 0.000 0.916 216 T CB -0.143 68.719 68.868 -0.011 0.000 1.041 216 T HN 0.305 nan 8.240 nan 0.000 0.562 220 R N 1.085 121.609 120.500 0.042 0.000 2.692 220 R HA 0.900 5.239 4.340 -0.002 0.000 0.269 220 R C -2.370 173.974 176.300 0.072 0.000 1.030 220 R CA -0.904 55.088 56.100 -0.179 0.000 0.882 220 R CB 2.770 32.596 30.300 -0.789 0.000 1.250 220 R HN 0.756 nan 8.270 nan 0.000 0.465 221 I N 0.991 121.646 120.570 0.142 0.000 2.722 221 I HA 0.372 4.541 4.170 -0.002 0.000 0.295 221 I C -0.928 175.197 176.117 0.013 0.000 1.161 221 I CA -1.157 60.221 61.300 0.129 0.000 1.032 221 I CB 2.546 40.513 38.000 -0.054 0.000 1.244 221 I HN 0.648 nan 8.210 nan 0.000 0.421 222 K N 3.799 124.018 120.400 -0.301 0.000 2.401 222 K HA 0.094 4.413 4.320 -0.002 0.000 0.278 222 K C 1.267 177.619 176.600 -0.413 0.000 1.018 222 K CA 0.408 56.329 56.287 -0.611 0.000 0.981 222 K CB 0.950 32.998 32.500 -0.753 0.000 0.933 222 K HN 0.743 nan 8.250 nan 0.000 0.477 223 S N 2.053 117.547 115.700 -0.345 0.000 2.399 223 S HA -0.213 4.256 4.470 -0.002 0.000 0.231 223 S C 2.010 176.304 174.600 -0.509 0.000 1.022 223 S CA 1.115 59.127 58.200 -0.315 0.000 0.983 223 S CB -0.238 62.973 63.200 0.018 0.000 0.803 223 S HN 0.671 nan 8.310 nan 0.000 0.480 224 A N 1.991 124.519 122.820 -0.488 0.000 1.972 224 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 224 A C 1.936 179.249 177.584 -0.451 0.000 1.169 224 A CA 1.631 53.328 52.037 -0.567 0.000 0.635 224 A CB -0.615 18.206 19.000 -0.297 0.000 0.810 224 A HN 0.551 nan 8.150 nan 0.000 0.446 225 D N -0.649 119.520 120.400 -0.385 0.000 2.149 225 D HA -0.052 4.587 4.640 -0.002 0.000 0.206 225 D C 1.797 177.897 176.300 -0.333 0.000 0.967 225 D CA 0.823 54.639 54.000 -0.307 0.000 0.848 225 D CB -0.434 40.215 40.800 -0.253 0.000 0.998 225 D HN 0.314 nan 8.370 nan 0.000 0.474 226 L N 1.332 122.315 121.223 -0.401 0.000 2.191 226 L HA -0.090 4.249 4.340 -0.002 0.000 0.212 226 L C 1.881 178.494 176.870 -0.429 0.000 1.103 226 L CA 1.358 55.947 54.840 -0.418 0.000 0.769 226 L CB -0.589 41.091 42.059 -0.631 0.000 0.908 226 L HN -0.032 nan 8.230 nan 0.000 0.438 227 S N -1.639 113.698 115.700 -0.605 0.000 2.631 227 S HA 0.062 4.531 4.470 -0.002 0.000 0.217 227 S C 0.831 175.019 174.600 -0.688 0.000 0.958 227 S CA -0.306 57.243 58.200 -1.085 0.000 0.920 227 S CB -0.819 61.650 63.200 -1.218 0.000 0.776 227 S HN 0.457 nan 8.310 nan 0.000 0.517 228 N N 1.930 120.400 118.700 -0.384 0.000 2.558 228 N HA 0.292 5.030 4.740 -0.002 0.000 0.233 228 N C 0.513 175.957 175.510 -0.110 0.000 1.038 228 N CA -0.449 52.476 53.050 -0.207 0.000 0.934 228 N CB 0.368 38.744 38.487 -0.185 0.000 1.175 228 N HN 0.311 nan 8.380 nan 0.000 0.512 229 L N 1.624 122.834 121.223 -0.022 0.000 2.456 229 L HA -0.061 4.278 4.340 -0.002 0.000 0.224 229 L C 1.733 178.608 176.870 0.008 0.000 1.148 229 L CA 0.581 55.443 54.840 0.035 0.000 0.825 229 L CB -0.051 42.072 42.059 0.107 0.000 0.937 229 L HN 0.476 nan 8.230 nan 0.000 0.450 230 Q N 0.114 119.905 119.800 -0.014 0.000 2.378 230 Q HA 0.107 4.446 4.340 -0.002 0.000 0.205 230 Q C 0.687 176.668 176.000 -0.030 0.000 0.954 230 Q CA 0.502 56.295 55.803 -0.017 0.000 0.901 230 Q CB 0.130 28.856 28.738 -0.019 0.000 0.981 230 Q HN 0.478 nan 8.270 nan 0.000 0.483 231 L N 2.329 123.521 121.223 -0.051 0.000 2.319 231 L HA 0.124 4.463 4.340 -0.002 0.000 0.280 231 L C 0.961 177.795 176.870 -0.060 0.000 1.099 231 L CA -0.406 54.396 54.840 -0.064 0.000 0.828 231 L CB 0.607 42.609 42.059 -0.095 0.000 1.150 231 L HN 0.027 nan 8.230 nan 0.000 0.442 232 T N -2.075 112.447 114.554 -0.053 0.000 2.766 232 T HA 0.046 4.395 4.350 -0.002 0.000 0.295 232 T C 0.838 175.477 174.700 -0.101 0.000 1.024 232 T CA -0.696 61.373 62.100 -0.050 0.000 1.018 232 T CB 1.036 69.889 68.868 -0.024 0.000 1.002 232 T HN 0.507 nan 8.240 nan 0.000 0.532 233 D N 0.892 121.227 120.400 -0.109 0.000 2.104 233 D HA -0.093 4.546 4.640 -0.002 0.000 0.194 233 D C 2.367 178.434 176.300 -0.388 0.000 0.994 233 D CA 1.876 55.719 54.000 -0.260 0.000 0.830 233 D CB -0.854 39.852 40.800 -0.155 0.000 0.959 233 D HN 0.750 nan 8.370 nan 0.000 0.452 234 A N 0.813 123.569 122.820 -0.107 0.000 1.902 234 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 234 A C 2.091 179.646 177.584 -0.049 0.000 1.181 234 A CA 1.600 53.647 52.037 0.016 0.000 0.623 234 A CB -0.522 18.546 19.000 0.114 0.000 0.818 234 A HN 0.226 nan 8.150 nan 0.000 0.443 235 E N -0.159 120.001 120.200 -0.067 0.000 2.051 235 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 235 E C 1.948 178.486 176.600 -0.103 0.000 0.991 235 E CA 1.203 57.564 56.400 -0.065 0.000 0.799 235 E CB -0.301 29.365 29.700 -0.058 0.000 0.748 235 E HN 0.615 nan 8.360 nan 0.000 0.449 236 L N 0.324 121.450 121.223 -0.163 0.000 2.046 236 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 236 L C 2.579 179.334 176.870 -0.192 0.000 1.077 236 L CA 1.223 55.950 54.840 -0.189 0.000 0.747 236 L CB -0.675 41.245 42.059 -0.231 0.000 0.896 236 L HN 0.260 nan 8.230 nan 0.000 0.432 237 G N -1.042 107.587 108.800 -0.285 0.000 2.442 237 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.219 237 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.219 237 G C 1.667 176.570 174.900 0.005 0.000 1.141 237 G CA 0.937 45.935 45.100 -0.171 0.000 0.763 237 G HN 0.372 nan 8.290 nan 0.000 0.554 238 S N 0.036 115.738 115.700 0.004 0.000 2.474 238 S HA 0.012 4.481 4.470 -0.002 0.000 0.235 238 S C 1.878 176.491 174.600 0.022 0.000 0.997 238 S CA 0.868 59.085 58.200 0.029 0.000 0.949 238 S CB 0.009 63.220 63.200 0.020 0.000 0.766 238 S HN 0.451 nan 8.310 nan 0.000 0.517 239 K N 0.375 120.772 120.400 -0.005 0.000 2.358 239 K HA 0.293 4.612 4.320 -0.002 0.000 0.197 239 K C -0.092 176.539 176.600 0.051 0.000 1.025 239 K CA -0.009 56.282 56.287 0.006 0.000 1.104 239 K CB 0.348 32.818 32.500 -0.049 0.000 0.855 239 K HN 0.315 nan 8.250 nan 0.000 0.531 240 I N 2.170 122.769 120.570 0.049 0.000 2.529 240 I HA 0.012 4.181 4.170 -0.002 0.000 0.284 240 I C 0.167 176.370 176.117 0.143 0.000 1.082 240 I CA 0.124 61.480 61.300 0.094 0.000 1.406 240 I CB 0.770 38.804 38.000 0.057 0.000 1.405 240 I HN 0.044 nan 8.210 nan 0.000 0.548 241 E N 5.559 125.856 120.200 0.163 0.000 2.195 241 E HA 0.354 4.703 4.350 -0.002 0.000 0.271 241 E C -0.558 176.143 176.600 0.169 0.000 0.923 241 E CA -1.008 55.466 56.400 0.122 0.000 0.790 241 E CB 2.092 31.801 29.700 0.014 0.000 1.155 241 E HN 0.411 nan 8.360 nan 0.000 0.402 242 R N 2.341 122.907 120.500 0.110 0.000 2.347 242 R HA 0.016 4.355 4.340 -0.002 0.000 0.304 242 R C -0.127 176.101 176.300 -0.119 0.000 1.072 242 R CA 0.238 56.254 56.100 -0.139 0.000 0.980 242 R CB 0.317 30.511 30.300 -0.177 0.000 0.986 242 R HN 0.672 nan 8.270 nan 0.000 0.448 243 Y N 3.088 123.224 120.300 -0.273 0.000 2.353 243 Y HA 0.157 4.706 4.550 -0.002 0.000 0.294 243 Y C 0.144 175.945 175.900 -0.166 0.000 1.135 243 Y CA 1.145 59.130 58.100 -0.191 0.000 1.176 243 Y CB 0.576 38.975 38.460 -0.101 0.000 1.124 243 Y HN 0.701 nan 8.280 nan 0.000 0.537 244 S N -0.574 115.009 115.700 -0.196 0.000 2.636 244 S HA 0.260 4.729 4.470 -0.002 0.000 0.266 244 S C -1.170 173.347 174.600 -0.139 0.000 1.147 244 S CA -0.853 57.212 58.200 -0.224 0.000 0.815 244 S CB 1.195 64.278 63.200 -0.194 0.000 1.119 244 S HN 0.399 nan 8.310 nan 0.000 0.470 245 E N 0.734 120.870 120.200 -0.108 0.000 2.409 245 E HA 0.521 4.870 4.350 -0.002 0.000 0.257 245 E C -0.403 176.173 176.600 -0.040 0.000 1.150 245 E CA -0.704 55.651 56.400 -0.075 0.000 0.942 245 E CB 0.403 30.068 29.700 -0.059 0.000 0.979 245 E HN 0.832 nan 8.360 nan 0.000 0.447 246 K N -0.336 120.027 120.400 -0.062 0.000 2.607 246 K HA 0.472 4.791 4.320 -0.002 0.000 0.287 246 K C -3.096 173.408 176.600 -0.160 0.000 0.996 246 K CA -1.867 54.371 56.287 -0.081 0.000 0.876 246 K CB 1.845 34.330 32.500 -0.026 0.000 1.496 246 K HN 0.315 nan 8.250 nan 0.000 0.415 247 P HA 0.275 nan 4.420 nan 0.000 0.278 247 P C -0.173 177.031 177.300 -0.161 0.000 1.266 247 P CA -0.597 62.358 63.100 -0.242 0.000 0.807 247 P CB 0.559 32.042 31.700 -0.362 0.000 1.094 248 I N 0.774 121.247 120.570 -0.162 0.000 2.741 248 I HA -0.015 4.154 4.170 -0.002 0.000 0.288 248 I C 0.976 176.949 176.117 -0.240 0.000 1.192 248 I CA 0.796 61.976 61.300 -0.200 0.000 1.426 248 I CB -0.549 37.304 38.000 -0.245 0.000 1.367 248 I HN 0.513 nan 8.210 nan 0.000 0.563 249 C N 3.457 122.627 119.300 -0.215 0.000 3.332 249 C HA 0.590 5.049 4.460 -0.002 0.000 0.329 249 C C -0.027 174.868 174.990 -0.159 0.000 1.434 249 C CA -0.704 58.193 59.018 -0.201 0.000 1.314 249 C CB 1.719 29.406 27.740 -0.089 0.000 1.664 249 C HN 0.745 nan 8.230 nan 0.000 0.457 250 D N 0.458 120.785 120.400 -0.122 0.000 3.132 250 D HA 0.429 5.068 4.640 -0.002 0.000 0.233 250 D C 1.020 177.387 176.300 0.112 0.000 1.216 250 D CA 0.862 54.872 54.000 0.016 0.000 1.227 250 D CB 0.161 40.999 40.800 0.063 0.000 0.930 250 D HN 1.100 nan 8.370 nan 0.000 0.202 251 G N 0.139 109.049 108.800 0.183 0.000 2.594 251 G HA2 0.482 4.441 3.960 -0.002 0.000 0.243 251 G HA3 0.482 4.441 3.960 -0.002 0.000 0.243 251 G C 0.278 175.386 174.900 0.346 0.000 1.229 251 G CA 0.018 45.266 45.100 0.246 0.000 0.843 251 G HN 0.521 nan 8.290 nan 0.000 0.578 252 I N -2.252 118.483 120.570 0.275 0.000 3.145 252 I HA 0.894 5.063 4.170 -0.002 0.000 0.313 252 I C -0.425 175.784 176.117 0.153 0.000 1.122 252 I CA -1.025 60.360 61.300 0.141 0.000 0.987 252 I CB 2.316 40.359 38.000 0.071 0.000 1.236 252 I HN 0.586 nan 8.210 nan 0.000 0.453 253 S N 2.306 118.024 115.700 0.029 0.000 2.705 253 S HA 0.772 5.241 4.470 -0.002 0.000 0.280 253 S C -1.598 173.130 174.600 0.214 0.000 1.174 253 S CA -0.697 57.608 58.200 0.174 0.000 0.823 253 S CB 1.922 65.278 63.200 0.260 0.000 1.162 253 S HN 0.777 nan 8.310 nan 0.000 0.487 254 I N 2.110 122.870 120.570 0.317 0.000 2.692 254 I HA 0.393 4.562 4.170 -0.002 0.000 0.293 254 I C -1.621 174.536 176.117 0.067 0.000 1.200 254 I CA -0.680 60.718 61.300 0.163 0.000 1.036 254 I CB 1.882 39.838 38.000 -0.073 0.000 1.258 254 I HN 0.884 nan 8.210 nan 0.000 0.421 255 D N 5.969 126.388 120.400 0.031 0.000 2.466 255 D HA 0.249 4.888 4.640 -0.002 0.000 0.262 255 D C 0.316 176.408 176.300 -0.347 0.000 1.177 255 D CA -0.410 53.395 54.000 -0.325 0.000 1.035 255 D CB 0.857 41.633 40.800 -0.040 0.000 1.105 255 D HN 0.398 nan 8.370 nan 0.000 0.551 256 K N -1.120 119.064 120.400 -0.360 0.000 2.442 256 K HA -0.048 4.271 4.320 -0.002 0.000 0.198 256 K C 0.098 176.464 176.600 -0.389 0.000 1.042 256 K CA 0.717 56.795 56.287 -0.349 0.000 0.958 256 K CB 0.028 32.393 32.500 -0.225 0.000 0.766 256 K HN 0.362 nan 8.250 nan 0.000 0.474 257 D N -0.376 119.869 120.400 -0.258 0.000 2.340 257 D HA 0.030 4.669 4.640 -0.002 0.000 0.217 257 D C -0.535 175.739 176.300 -0.044 0.000 1.081 257 D CA 0.231 54.164 54.000 -0.112 0.000 0.842 257 D CB 0.118 40.901 40.800 -0.029 0.000 0.934 257 D HN 0.222 nan 8.370 nan 0.000 0.511 258 H N -1.673 117.367 119.070 -0.050 0.000 3.109 258 H HA -0.150 4.405 4.556 -0.002 0.000 0.245 258 H C -0.284 174.952 175.328 -0.153 0.000 1.187 258 H CA 0.553 56.542 56.048 -0.098 0.000 1.136 258 H CB -1.977 27.757 29.762 -0.046 0.000 1.243 258 H HN 0.124 nan 8.280 nan 0.000 0.328 259 N N 1.300 119.951 118.700 -0.083 0.000 2.497 259 N HA 0.296 5.035 4.740 -0.002 0.000 0.271 259 N C 0.228 175.552 175.510 -0.310 0.000 1.142 259 N CA 0.091 53.017 53.050 -0.206 0.000 0.965 259 N CB 1.214 39.549 38.487 -0.252 0.000 1.077 259 N HN 0.296 nan 8.380 nan 0.000 0.462 260 I N 2.829 123.163 120.570 -0.394 0.000 2.339 260 I HA 0.218 4.387 4.170 -0.002 0.000 0.290 260 I C -0.565 175.268 176.117 -0.472 0.000 0.994 260 I CA -0.740 60.357 61.300 -0.338 0.000 1.191 260 I CB 0.503 38.319 38.000 -0.307 0.000 1.343 260 I HN 0.281 nan 8.210 nan 0.000 0.458 261 Y N 5.854 125.972 120.300 -0.304 0.000 2.323 261 Y HA 0.572 5.121 4.550 -0.001 0.000 0.331 261 Y C 0.270 175.742 175.900 -0.713 0.000 1.092 261 Y CA -0.755 57.020 58.100 -0.542 0.000 1.150 261 Y CB 1.537 39.537 38.460 -0.766 0.000 1.200 261 Y HN 0.330 nan 8.280 nan 0.000 0.472 262 V N -0.527 119.160 119.914 -0.378 0.000 3.114 262 V HA 0.956 5.074 4.120 -0.002 0.000 0.308 262 V C -0.206 175.976 176.094 0.147 0.000 1.168 262 V CA -1.174 61.062 62.300 -0.106 0.000 1.015 262 V CB 1.785 33.609 31.823 0.002 0.000 1.050 262 V HN 0.893 nan 8.190 nan 0.000 0.433 263 G N 0.814 109.769 108.800 0.258 0.000 2.327 263 G HA2 0.437 4.396 3.960 -0.002 0.000 0.302 263 G HA3 0.437 4.396 3.960 -0.002 0.000 0.302 263 G C -0.584 174.286 174.900 -0.050 0.000 1.113 263 G CA -0.110 45.056 45.100 0.110 0.000 0.921 263 G HN 0.893 nan 8.290 nan 0.000 0.425 264 D N 3.260 123.647 120.400 -0.021 0.000 2.508 264 D HA 0.093 4.732 4.640 -0.002 0.000 0.224 264 D C 1.691 177.909 176.300 -0.138 0.000 1.171 264 D CA -0.365 53.591 54.000 -0.073 0.000 1.006 264 D CB 0.392 41.209 40.800 0.030 0.000 1.073 264 D HN 0.254 nan 8.370 nan 0.000 0.513 265 L N 2.153 123.206 121.223 -0.284 0.000 2.083 265 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 265 L C 2.378 179.050 176.870 -0.330 0.000 1.083 265 L CA 1.171 55.768 54.840 -0.406 0.000 0.752 265 L CB -0.357 41.283 42.059 -0.697 0.000 0.899 265 L HN 0.355 nan 8.230 nan 0.000 0.433 266 A N -0.814 121.794 122.820 -0.354 0.000 2.067 266 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 266 A C 1.366 178.603 177.584 -0.577 0.000 1.158 266 A CA 1.318 53.070 52.037 -0.474 0.000 0.661 266 A CB -0.664 17.978 19.000 -0.597 0.000 0.801 266 A HN 0.580 nan 8.150 nan 0.000 0.452 267 H N -2.196 116.817 119.070 -0.095 0.000 2.662 267 H HA 0.324 4.879 4.556 -0.002 0.000 0.268 267 H C 0.588 175.893 175.328 -0.039 0.000 1.152 267 H CA 0.370 56.386 56.048 -0.053 0.000 1.072 267 H CB 0.563 30.298 29.762 -0.045 0.000 1.660 267 H HN 0.298 nan 8.280 nan 0.000 0.584 268 S N 0.515 116.220 115.700 0.007 0.000 3.628 268 S HA -0.158 4.311 4.470 -0.002 0.000 0.373 268 S C -0.096 174.524 174.600 0.034 0.000 0.968 268 S CA 0.255 58.465 58.200 0.016 0.000 1.215 268 S CB -1.339 61.886 63.200 0.041 0.000 0.912 268 S HN 0.742 nan 8.310 nan 0.000 0.495 269 A N 1.003 123.841 122.820 0.030 0.000 2.594 269 A HA 0.859 5.178 4.320 -0.002 0.000 0.291 269 A C -0.451 177.153 177.584 0.033 0.000 1.105 269 A CA -0.529 51.531 52.037 0.038 0.000 0.694 269 A CB 1.279 20.329 19.000 0.083 0.000 1.291 269 A HN 1.272 nan 8.150 nan 0.000 0.410 270 I N -1.421 119.158 120.570 0.015 0.000 2.603 270 I HA 0.961 5.130 4.170 -0.002 0.000 0.300 270 I C 0.121 176.258 176.117 0.033 0.000 1.017 270 I CA -0.674 60.645 61.300 0.031 0.000 1.098 270 I CB 2.166 40.118 38.000 -0.080 0.000 1.279 270 I HN 0.892 nan 8.210 nan 0.000 0.437 271 G N 2.976 111.806 108.800 0.051 0.000 2.788 271 G HA2 0.648 4.607 3.960 -0.002 0.000 0.293 271 G HA3 0.648 4.607 3.960 -0.002 0.000 0.293 271 G C -1.910 172.831 174.900 -0.266 0.000 1.392 271 G CA -0.778 44.217 45.100 -0.174 0.000 0.810 271 G HN 0.738 nan 8.290 nan 0.000 0.508 272 V N -0.112 119.476 119.914 -0.543 0.000 2.777 272 V HA 0.575 4.694 4.120 -0.002 0.000 0.306 272 V C -1.141 174.682 176.094 -0.451 0.000 1.112 272 V CA -0.836 61.129 62.300 -0.558 0.000 0.917 272 V CB 1.699 33.099 31.823 -0.705 0.000 1.018 272 V HN 0.642 nan 8.190 nan 0.000 0.426 273 I N 6.352 126.745 120.570 -0.294 0.000 2.291 273 I HA 0.277 4.446 4.170 -0.002 0.000 0.292 273 I C 0.739 176.748 176.117 -0.180 0.000 1.064 273 I CA -0.060 61.150 61.300 -0.150 0.000 1.269 273 I CB 1.400 39.392 38.000 -0.012 0.000 1.418 273 I HN 0.750 nan 8.210 nan 0.000 0.485 274 T N 1.202 115.651 114.554 -0.175 0.000 2.884 274 T HA 0.082 4.431 4.350 -0.002 0.000 0.298 274 T C 1.303 175.959 174.700 -0.073 0.000 0.998 274 T CA -0.509 61.505 62.100 -0.143 0.000 1.124 274 T CB 1.299 70.084 68.868 -0.138 0.000 0.931 274 T HN 0.685 nan 8.240 nan 0.000 0.531 275 S N 2.293 117.976 115.700 -0.029 0.000 2.428 275 S HA -0.026 4.443 4.470 -0.002 0.000 0.230 275 S C 2.336 176.928 174.600 -0.013 0.000 1.014 275 S CA 0.286 58.508 58.200 0.036 0.000 0.957 275 S CB -0.781 62.478 63.200 0.099 0.000 0.784 275 S HN 0.947 nan 8.310 nan 0.000 0.499 276 A N 2.838 125.640 122.820 -0.031 0.000 1.940 276 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 276 A C 1.844 179.390 177.584 -0.062 0.000 1.176 276 A CA 1.763 53.777 52.037 -0.039 0.000 0.631 276 A CB -0.524 18.454 19.000 -0.038 0.000 0.814 276 A HN 0.763 nan 8.150 nan 0.000 0.446 277 D N -3.475 116.876 120.400 -0.081 0.000 2.520 277 D HA 0.087 4.726 4.640 -0.002 0.000 0.223 277 D C 0.499 176.716 176.300 -0.138 0.000 1.186 277 D CA -0.139 53.802 54.000 -0.099 0.000 0.821 277 D CB -0.455 40.295 40.800 -0.083 0.000 1.072 277 D HN 0.352 nan 8.370 nan 0.000 0.518 278 R N -0.271 120.131 120.500 -0.163 0.000 3.516 278 R HA -0.117 4.222 4.340 -0.002 0.000 0.271 278 R C -0.448 175.755 176.300 -0.161 0.000 1.098 278 R CA 0.845 56.803 56.100 -0.238 0.000 0.732 278 R CB -2.230 27.799 30.300 -0.452 0.000 1.152 278 R HN 0.414 nan 8.270 nan 0.000 0.455 279 A N 0.426 123.182 122.820 -0.108 0.000 2.350 279 A HA 0.520 4.839 4.320 -0.002 0.000 0.324 279 A C -0.753 176.803 177.584 -0.048 0.000 1.118 279 A CA -0.667 51.331 52.037 -0.066 0.000 0.783 279 A CB 0.785 19.744 19.000 -0.068 0.000 1.236 279 A HN 0.293 nan 8.150 nan 0.000 0.457 280 Y N 2.552 122.789 120.300 -0.106 0.000 2.442 280 Y HA 0.396 4.945 4.550 -0.001 0.000 0.330 280 Y C -0.165 175.672 175.900 -0.106 0.000 1.129 280 Y CA 0.555 58.590 58.100 -0.109 0.000 1.365 280 Y CB 0.611 39.014 38.460 -0.094 0.000 1.233 280 Y HN 0.473 nan 8.280 nan 0.000 0.529 281 K N 7.291 127.158 120.400 -0.888 0.000 2.378 281 K HA 0.268 4.587 4.320 -0.002 0.000 0.252 281 K C -1.437 174.608 176.600 -0.926 0.000 0.931 281 K CA -1.189 54.701 56.287 -0.663 0.000 0.794 281 K CB 2.421 34.693 32.500 -0.380 0.000 1.181 281 K HN 0.710 nan 8.250 nan 0.000 0.425 282 L N 2.994 123.912 121.223 -0.509 0.000 2.485 282 L HA 0.058 4.397 4.340 -0.002 0.000 0.275 282 L C 0.568 177.307 176.870 -0.219 0.000 1.207 282 L CA 0.602 55.276 54.840 -0.277 0.000 0.855 282 L CB 0.158 42.164 42.059 -0.088 0.000 1.114 282 L HN 0.745 nan 8.230 nan 0.000 0.485 283 L N 4.110 125.242 121.223 -0.152 0.000 2.356 283 L HA 0.313 4.652 4.340 -0.002 0.000 0.193 283 L C -0.368 176.466 176.870 -0.059 0.000 1.087 283 L CA 0.082 54.867 54.840 -0.091 0.000 0.817 283 L CB 0.220 42.244 42.059 -0.058 0.000 1.035 283 L HN 0.422 nan 8.230 nan 0.000 0.482 284 V N -0.603 119.281 119.914 -0.050 0.000 2.777 284 V HA 0.337 4.456 4.120 -0.002 0.000 0.306 284 V C -0.900 175.174 176.094 -0.033 0.000 1.112 284 V CA -0.622 61.650 62.300 -0.047 0.000 0.917 284 V CB 1.872 33.657 31.823 -0.062 0.000 1.018 284 V HN 0.083 nan 8.190 nan 0.000 0.426 285 T N 3.747 118.286 114.554 -0.025 0.000 2.797 285 T HA 0.640 4.989 4.350 -0.002 0.000 0.279 285 T C -0.971 173.717 174.700 -0.020 0.000 0.991 285 T CA -0.361 61.735 62.100 -0.007 0.000 0.979 285 T CB 1.183 70.055 68.868 0.007 0.000 0.943 285 T HN 0.833 nan 8.240 nan 0.000 0.444 286 D N 1.340 121.731 120.400 -0.015 0.000 2.706 286 D HA 0.057 4.696 4.640 -0.002 0.000 0.225 286 D C 0.796 177.105 176.300 0.014 0.000 1.241 286 D CA -0.417 53.569 54.000 -0.023 0.000 0.784 286 D CB 1.865 42.611 40.800 -0.089 0.000 1.521 286 D HN 0.653 nan 8.370 nan 0.000 0.461 287 E N 1.576 121.798 120.200 0.036 0.000 2.209 287 E HA -0.170 4.179 4.350 -0.002 0.000 0.196 287 E C 0.785 177.455 176.600 0.116 0.000 0.993 287 E CA 0.946 57.395 56.400 0.081 0.000 0.819 287 E CB 0.005 29.756 29.700 0.085 0.000 0.745 287 E HN 0.275 nan 8.360 nan 0.000 0.477 288 K N 0.507 120.957 120.400 0.083 0.000 2.486 288 K HA 0.096 4.415 4.320 -0.002 0.000 0.194 288 K C 1.073 177.806 176.600 0.222 0.000 1.033 288 K CA 0.338 56.719 56.287 0.156 0.000 1.004 288 K CB 0.142 32.670 32.500 0.047 0.000 0.798 288 K HN 0.226 nan 8.250 nan 0.000 0.495 289 L N 1.319 122.618 121.223 0.126 0.000 2.912 289 L HA 0.068 4.407 4.340 -0.002 0.000 0.240 289 L C 1.651 178.609 176.870 0.147 0.000 1.262 289 L CA -0.192 54.734 54.840 0.143 0.000 1.058 289 L CB -0.033 42.048 42.059 0.037 0.000 1.383 289 L HN 0.131 nan 8.230 nan 0.000 0.512 290 S N -0.921 114.905 115.700 0.210 0.000 2.419 290 S HA -0.163 4.306 4.470 -0.002 0.000 0.233 290 S C 0.513 175.231 174.600 0.197 0.000 1.016 290 S CA 0.379 58.692 58.200 0.188 0.000 0.974 290 S CB 0.076 63.462 63.200 0.309 0.000 0.786 290 S HN 0.572 nan 8.310 nan 0.000 0.492 291 W N 1.828 123.199 121.300 0.117 0.000 2.957 291 W HA 0.382 5.041 4.660 -0.002 0.000 0.327 291 W C -1.894 174.697 176.519 0.119 0.000 1.039 291 W CA -0.548 56.849 57.345 0.087 0.000 1.257 291 W CB 1.376 30.942 29.460 0.176 0.000 1.238 291 W HN -0.108 nan 8.180 nan 0.000 0.406 292 T N 4.277 118.851 114.554 0.032 0.000 2.738 292 T HA 0.014 4.363 4.350 -0.002 0.000 0.298 292 T C 0.863 175.568 174.700 0.007 0.000 0.962 292 T CA 0.034 62.158 62.100 0.040 0.000 0.972 292 T CB 1.610 70.409 68.868 -0.115 0.000 0.928 292 T HN 0.379 nan 8.240 nan 0.000 0.474 293 D N 2.384 122.901 120.400 0.195 0.000 2.144 293 D HA 0.012 4.651 4.640 -0.002 0.000 0.207 293 D C 0.652 177.035 176.300 0.139 0.000 0.970 293 D CA 0.697 54.870 54.000 0.288 0.000 0.853 293 D CB 0.600 41.620 40.800 0.367 0.000 1.007 293 D HN 0.491 nan 8.370 nan 0.000 0.469 294 S N -1.358 114.358 115.700 0.026 0.000 2.549 294 S HA 0.582 5.051 4.470 -0.002 0.000 0.280 294 S C -1.505 173.042 174.600 -0.088 0.000 1.109 294 S CA -0.675 57.564 58.200 0.065 0.000 0.905 294 S CB 0.676 63.941 63.200 0.107 0.000 1.081 294 S HN 0.005 nan 8.310 nan 0.000 0.477 295 F N 2.676 122.721 119.950 0.159 0.000 2.563 295 F HA 0.634 5.160 4.527 -0.002 0.000 0.316 295 F C 0.483 176.340 175.800 0.096 0.000 1.076 295 F CA -0.731 57.348 58.000 0.132 0.000 0.921 295 F CB 2.030 41.060 39.000 0.049 0.000 1.209 295 F HN 0.512 nan 8.300 nan 0.000 0.462 296 N N 1.611 120.453 118.700 0.238 0.000 2.516 296 N HA 0.293 5.032 4.740 -0.002 0.000 0.268 296 N C -1.843 173.738 175.510 0.118 0.000 1.096 296 N CA -0.396 52.769 53.050 0.191 0.000 0.954 296 N CB 1.561 40.147 38.487 0.166 0.000 1.676 296 N HN 0.330 nan 8.380 nan 0.000 0.490 297 F N 0.669 120.729 119.950 0.184 0.000 2.389 297 F HA 0.496 5.022 4.527 -0.002 0.000 0.337 297 F C 1.581 177.475 175.800 0.156 0.000 1.112 297 F CA 0.220 58.334 58.000 0.190 0.000 1.192 297 F CB 1.168 40.230 39.000 0.104 0.000 1.185 297 F HN 0.375 nan 8.300 nan 0.000 0.552 298 G N -0.220 108.823 108.800 0.405 0.000 2.509 298 G HA2 0.380 4.339 3.960 -0.002 0.000 0.328 298 G HA3 0.380 4.339 3.960 -0.002 0.000 0.328 298 G C 0.406 175.444 174.900 0.229 0.000 1.194 298 G CA -0.315 44.906 45.100 0.202 0.000 0.967 298 G HN 0.692 nan 8.290 nan 0.000 0.488 299 S N -0.745 115.033 115.700 0.131 0.000 2.507 299 S HA -0.131 4.338 4.470 -0.002 0.000 0.235 299 S C 1.294 175.984 174.600 0.151 0.000 0.988 299 S CA 1.575 59.845 58.200 0.117 0.000 0.944 299 S CB -0.149 63.092 63.200 0.068 0.000 0.762 299 S HN 0.614 nan 8.310 nan 0.000 0.526 300 D N 0.278 120.816 120.400 0.230 0.000 2.340 300 D HA 0.268 4.907 4.640 -0.002 0.000 0.220 300 D C 1.438 177.915 176.300 0.296 0.000 1.039 300 D CA 0.546 54.719 54.000 0.289 0.000 0.866 300 D CB -0.787 40.250 40.800 0.396 0.000 0.913 300 D HN 0.550 nan 8.370 nan 0.000 0.523 301 G N -0.817 108.138 108.800 0.258 0.000 2.176 301 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.253 301 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.253 301 G C -0.179 174.819 174.900 0.164 0.000 0.979 301 G CA 0.050 45.247 45.100 0.163 0.000 0.641 301 G HN 0.406 nan 8.290 nan 0.000 0.530 302 Y N -0.968 119.462 120.300 0.217 0.000 2.307 302 Y HA 0.612 5.161 4.550 -0.002 0.000 0.324 302 Y C 0.593 176.545 175.900 0.086 0.000 1.238 302 Y CA -0.854 57.301 58.100 0.091 0.000 1.280 302 Y CB 1.276 39.684 38.460 -0.087 0.000 1.248 302 Y HN 0.187 nan 8.280 nan 0.000 0.508 303 L N 3.491 124.708 121.223 -0.011 0.000 2.264 303 L HA 0.391 4.730 4.340 -0.002 0.000 0.289 303 L C -1.662 175.173 176.870 -0.058 0.000 1.044 303 L CA -0.673 53.986 54.840 -0.302 0.000 0.807 303 L CB -0.370 41.365 42.059 -0.540 0.000 1.192 303 L HN 0.403 nan 8.230 nan 0.000 0.425 304 Y N 5.704 125.995 120.300 -0.015 0.000 2.387 304 Y HA 0.712 5.261 4.550 -0.002 0.000 0.330 304 Y C -0.266 175.691 175.900 0.094 0.000 1.133 304 Y CA -0.339 57.735 58.100 -0.043 0.000 1.152 304 Y CB 1.503 39.925 38.460 -0.064 0.000 1.215 304 Y HN 0.563 nan 8.280 nan 0.000 0.466 305 F N -0.582 119.407 119.950 0.065 0.000 2.693 305 F HA 0.532 5.058 4.527 -0.001 0.000 0.309 305 F C -1.673 174.116 175.800 -0.018 0.000 1.129 305 F CA -1.533 56.398 58.000 -0.115 0.000 0.948 305 F CB 1.223 39.935 39.000 -0.481 0.000 1.315 305 F HN 0.379 nan 8.300 nan 0.000 0.447 306 D N 0.411 120.874 120.400 0.106 0.000 2.342 306 D HA 0.569 5.208 4.640 -0.002 0.000 0.243 306 D C -1.365 175.075 176.300 0.234 0.000 1.019 306 D CA -0.427 53.643 54.000 0.118 0.000 0.864 306 D CB 1.872 42.715 40.800 0.072 0.000 1.315 306 D HN 0.780 nan 8.370 nan 0.000 0.468 307 C N 2.154 121.627 119.300 0.289 0.000 2.396 307 C HA 0.480 4.939 4.460 -0.002 0.000 0.321 307 C C 0.504 175.718 174.990 0.372 0.000 1.233 307 C CA -0.732 58.520 59.018 0.391 0.000 1.440 307 C CB 0.362 28.413 27.740 0.519 0.000 2.110 307 C HN 0.794 nan 8.230 nan 0.000 0.473 308 N N 0.648 119.573 118.700 0.376 0.000 2.240 308 N HA 0.040 4.779 4.740 -0.002 0.000 0.240 308 N C 0.116 175.831 175.510 0.341 0.000 1.277 308 N CA -0.316 52.908 53.050 0.291 0.000 0.873 308 N CB -0.308 38.241 38.487 0.103 0.000 1.222 308 N HN 0.762 nan 8.380 nan 0.000 0.507 309 Q N -0.198 119.847 119.800 0.407 0.000 2.457 309 Q HA -0.189 4.150 4.340 -0.002 0.000 0.283 309 Q C 0.454 176.528 176.000 0.122 0.000 1.234 309 Q CA 0.373 56.371 55.803 0.324 0.000 0.877 309 Q CB -1.528 27.406 28.738 0.326 0.000 1.250 309 Q HN 0.318 nan 8.270 nan 0.000 0.481 310 L N 0.699 121.855 121.223 -0.111 0.000 2.131 310 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 310 L C 2.473 179.051 176.870 -0.488 0.000 1.092 310 L CA 2.447 56.941 54.840 -0.577 0.000 0.759 310 L CB -0.300 40.880 42.059 -1.464 0.000 0.903 310 L HN 0.584 nan 8.230 nan 0.000 0.435 311 H N -2.661 116.132 119.070 -0.461 0.000 2.545 311 H HA -0.100 4.455 4.556 -0.002 0.000 0.282 311 H C 1.077 176.436 175.328 0.051 0.000 1.020 311 H CA 1.586 57.544 56.048 -0.150 0.000 1.243 311 H CB -0.898 28.930 29.762 0.111 0.000 1.377 311 H HN 0.606 nan 8.280 nan 0.000 0.581 312 H N 0.775 119.583 119.070 -0.437 0.000 2.586 312 H HA 0.158 4.713 4.556 -0.002 0.000 0.273 312 H C 0.670 175.937 175.328 -0.103 0.000 0.997 312 H CA -0.012 55.883 56.048 -0.254 0.000 1.177 312 H CB 0.710 30.311 29.762 -0.268 0.000 1.471 312 H HN 0.349 nan 8.280 nan 0.000 0.538 313 S N 0.187 115.848 115.700 -0.065 0.000 2.603 313 S HA 0.309 4.778 4.470 -0.002 0.000 0.268 313 S C 1.690 176.161 174.600 -0.215 0.000 1.317 313 S CA -0.232 57.818 58.200 -0.251 0.000 1.012 313 S CB 1.849 64.616 63.200 -0.722 0.000 0.926 313 S HN 0.295 nan 8.310 nan 0.000 0.539 314 A N 1.877 124.569 122.820 -0.213 0.000 1.908 314 A HA 0.058 4.377 4.320 -0.002 0.000 0.218 314 A C -0.403 177.027 177.584 -0.257 0.000 1.181 314 A CA 1.509 53.440 52.037 -0.176 0.000 0.627 314 A CB -2.169 16.753 19.000 -0.129 0.000 0.818 314 A HN 0.746 nan 8.150 nan 0.000 0.445 315 P HA -0.090 nan 4.420 nan 0.000 0.218 315 P C 1.028 178.075 177.300 -0.423 0.000 1.148 315 P CA 0.866 63.623 63.100 -0.572 0.000 0.822 315 P CB -0.028 30.930 31.700 -1.236 0.000 0.784 316 L N -2.482 118.539 121.223 -0.336 0.000 2.640 316 L HA 0.199 4.538 4.340 -0.002 0.000 0.230 316 L C 0.914 177.751 176.870 -0.056 0.000 1.123 316 L CA 0.371 55.119 54.840 -0.153 0.000 0.900 316 L CB -0.235 41.754 42.059 -0.116 0.000 1.146 316 L HN -0.078 nan 8.230 nan 0.000 0.484 317 N N 0.558 119.214 118.700 -0.074 0.000 2.553 317 N HA 0.314 5.053 4.740 -0.002 0.000 0.298 317 N C 0.429 175.917 175.510 -0.037 0.000 1.596 317 N CA 0.436 53.477 53.050 -0.015 0.000 0.910 317 N CB 0.502 38.992 38.487 0.005 0.000 1.336 317 N HN 0.134 nan 8.380 nan 0.000 0.497 318 A N -0.274 122.516 122.820 -0.049 0.000 2.822 318 A HA -0.014 4.305 4.320 -0.002 0.000 0.287 318 A C 1.445 178.997 177.584 -0.055 0.000 1.479 318 A CA 1.482 53.492 52.037 -0.045 0.000 0.779 318 A CB -2.021 16.966 19.000 -0.021 0.000 1.022 318 A HN 1.410 nan 8.150 nan 0.000 0.532 319 G N -1.969 106.783 108.800 -0.079 0.000 2.175 319 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.244 319 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.244 319 G C -0.137 174.726 174.900 -0.062 0.000 0.982 319 G CA 1.038 46.091 45.100 -0.077 0.000 0.641 319 G HN 1.713 nan 8.290 nan 0.000 0.527 320 E N 0.540 120.706 120.200 -0.056 0.000 2.129 320 E HA 0.424 4.773 4.350 -0.002 0.000 0.268 320 E C -0.406 176.170 176.600 -0.040 0.000 0.900 320 E CA -0.902 55.473 56.400 -0.043 0.000 0.755 320 E CB 0.406 30.082 29.700 -0.040 0.000 1.117 320 E HN 0.145 nan 8.360 nan 0.000 0.410 321 N N 5.251 123.941 118.700 -0.017 0.000 2.402 321 N HA 0.055 4.794 4.740 -0.002 0.000 0.252 321 N C 0.315 175.842 175.510 0.028 0.000 1.118 321 N CA -0.074 52.994 53.050 0.031 0.000 0.945 321 N CB 0.330 38.870 38.487 0.088 0.000 1.147 321 N HN 0.665 nan 8.380 nan 0.000 0.495 322 I N -0.165 120.401 120.570 -0.006 0.000 3.941 322 I HA 0.355 4.524 4.170 -0.002 0.000 0.335 322 I C -0.091 176.014 176.117 -0.020 0.000 1.402 322 I CA -0.550 60.707 61.300 -0.071 0.000 1.112 322 I CB 0.106 37.974 38.000 -0.220 0.000 1.043 322 I HN 0.070 nan 8.210 nan 0.000 0.395 323 S N 2.079 117.859 115.700 0.133 0.000 2.600 323 S HA 0.710 5.179 4.470 -0.002 0.000 0.265 323 S C 0.200 174.847 174.600 0.078 0.000 1.325 323 S CA -0.033 58.288 58.200 0.201 0.000 1.002 323 S CB 1.292 64.748 63.200 0.426 0.000 0.921 323 S HN 0.604 nan 8.310 nan 0.000 0.554 324 A N 1.973 124.760 122.820 -0.055 0.000 2.547 324 A HA 0.730 5.049 4.320 -0.002 0.000 0.297 324 A C -3.050 174.215 177.584 -0.533 0.000 1.056 324 A CA -1.656 50.272 52.037 -0.182 0.000 0.688 324 A CB 0.951 19.888 19.000 -0.106 0.000 1.282 324 A HN 0.515 nan 8.150 nan 0.000 0.400 325 P HA 0.317 nan 4.420 nan 0.000 0.271 325 P C -2.503 174.527 177.300 -0.449 0.000 1.233 325 P CA -0.632 62.023 63.100 -0.743 0.000 0.789 325 P CB -0.484 30.994 31.700 -0.369 0.000 0.951 326 P HA 0.228 nan 4.420 nan 0.000 0.277 326 P C -0.943 175.816 177.300 -0.901 0.000 1.240 326 P CA 0.019 62.733 63.100 -0.643 0.000 0.798 326 P CB 0.405 31.718 31.700 -0.645 0.000 0.979 327 Y N 0.343 120.352 120.300 -0.484 0.000 2.519 327 Y HA 0.513 5.062 4.550 -0.002 0.000 0.324 327 Y C 0.203 175.745 175.900 -0.597 0.000 1.214 327 Y CA -0.161 57.702 58.100 -0.396 0.000 1.260 327 Y CB 1.027 39.353 38.460 -0.224 0.000 1.311 327 Y HN 0.284 nan 8.280 nan 0.000 0.505 328 Y N 0.291 120.560 120.300 -0.051 0.000 2.524 328 Y HA 0.590 5.139 4.550 -0.002 0.000 0.347 328 Y C -0.776 174.901 175.900 -0.371 0.000 1.005 328 Y CA -1.189 56.687 58.100 -0.373 0.000 1.025 328 Y CB 1.684 39.637 38.460 -0.845 0.000 1.275 328 Y HN 0.287 nan 8.280 nan 0.000 0.460 329 I N 3.252 123.660 120.570 -0.270 0.000 2.404 329 I HA 0.410 4.579 4.170 -0.002 0.000 0.293 329 I C -1.130 174.691 176.117 -0.494 0.000 0.992 329 I CA -0.457 60.673 61.300 -0.283 0.000 1.149 329 I CB 0.995 38.917 38.000 -0.131 0.000 1.315 329 I HN 0.369 nan 8.210 nan 0.000 0.446 330 F N 4.559 124.240 119.950 -0.448 0.000 2.594 330 F HA 0.702 5.228 4.527 -0.002 0.000 0.335 330 F C 0.220 175.489 175.800 -0.885 0.000 1.058 330 F CA -0.770 56.837 58.000 -0.654 0.000 0.981 330 F CB 1.561 40.054 39.000 -0.845 0.000 1.289 330 F HN 0.376 nan 8.300 nan 0.000 0.490 331 R N 0.788 121.009 120.500 -0.465 0.000 2.808 331 R HA 0.909 5.248 4.340 -0.002 0.000 0.272 331 R C -2.377 173.856 176.300 -0.111 0.000 0.995 331 R CA -0.992 54.786 56.100 -0.537 0.000 0.917 331 R CB 2.237 31.944 30.300 -0.989 0.000 1.217 331 R HN 0.689 nan 8.270 nan 0.000 0.471 332 L N 0.559 121.844 121.223 0.103 0.000 2.409 332 L HA 0.472 4.811 4.340 -0.002 0.000 0.262 332 L C -1.086 175.875 176.870 0.152 0.000 0.992 332 L CA -0.734 54.223 54.840 0.195 0.000 0.817 332 L CB 2.409 44.635 42.059 0.279 0.000 1.350 332 L HN 0.772 nan 8.230 nan 0.000 0.411 333 K N 5.476 125.906 120.400 0.050 0.000 2.349 333 K HA 0.378 4.697 4.320 -0.002 0.000 0.289 333 K C -2.388 174.183 176.600 -0.050 0.000 1.064 333 K CA -1.428 54.767 56.287 -0.152 0.000 0.947 333 K CB 0.690 33.087 32.500 -0.172 0.000 1.007 333 K HN 0.366 nan 8.250 nan 0.000 0.478 334 P HA 0.063 nan 4.420 nan 0.000 0.284 334 P C 0.423 177.787 177.300 0.108 0.000 1.292 334 P CA -0.514 62.629 63.100 0.071 0.000 0.800 334 P CB 0.739 32.492 31.700 0.089 0.000 1.188 335 L N -0.750 120.602 121.223 0.215 0.000 2.093 335 L HA 0.091 4.430 4.340 -0.002 0.000 0.208 335 L C 1.373 178.285 176.870 0.069 0.000 1.085 335 L CA 1.998 56.907 54.840 0.114 0.000 0.755 335 L CB -1.144 40.970 42.059 0.092 0.000 0.904 335 L HN 0.517 nan 8.230 nan 0.000 0.435 336 A N -2.002 120.876 122.820 0.097 0.000 2.606 336 A HA 0.797 5.116 4.320 -0.002 0.000 0.293 336 A C -0.652 176.932 177.584 0.000 0.000 1.082 336 A CA -0.312 51.735 52.037 0.017 0.000 0.685 336 A CB 0.479 19.466 19.000 -0.021 0.000 1.284 336 A HN 0.045 nan 8.150 nan 0.000 0.408 337 A N 0.028 122.815 122.820 -0.055 0.000 2.448 337 A HA 0.605 4.924 4.320 -0.002 0.000 0.239 337 A C 0.760 178.098 177.584 -0.411 0.000 1.080 337 A CA 0.659 52.633 52.037 -0.105 0.000 0.779 337 A CB -0.056 18.909 19.000 -0.058 0.000 1.026 337 A HN 2.192 nan 8.150 nan 0.000 0.499 338 G N -0.709 107.616 108.800 -0.791 0.000 2.788 338 G HA2 0.536 4.495 3.960 -0.002 0.000 0.293 338 G HA3 0.536 4.495 3.960 -0.002 0.000 0.293 338 G C -0.493 174.142 174.900 -0.442 0.000 1.305 338 G CA -0.814 43.608 45.100 -1.130 0.000 1.005 338 G HN 0.519 nan 8.290 nan 0.000 0.496 339 I N 1.273 121.676 120.570 -0.277 0.000 2.471 339 I HA 0.115 4.284 4.170 -0.002 0.000 0.286 339 I C 0.684 176.836 176.117 0.059 0.000 1.079 339 I CA -0.384 60.881 61.300 -0.058 0.000 1.398 339 I CB 0.880 38.868 38.000 -0.020 0.000 1.403 339 I HN -0.055 nan 8.210 nan 0.000 0.530 340 V N 6.695 126.661 119.914 0.087 0.000 2.585 340 V HA 0.361 4.480 4.120 -0.002 0.000 0.296 340 V C 1.325 177.498 176.094 0.132 0.000 1.035 340 V CA 1.163 63.547 62.300 0.139 0.000 1.084 340 V CB 0.466 32.355 31.823 0.109 0.000 0.953 340 V HN 1.132 nan 8.190 nan 0.000 0.483 341 G N 4.088 112.981 108.800 0.156 0.000 2.320 341 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.242 341 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.242 341 G C 0.659 175.653 174.900 0.156 0.000 1.033 341 G CA 0.530 45.715 45.100 0.142 0.000 0.620 341 G HN 0.749 nan 8.290 nan 0.000 0.517 342 R N 0.000 120.596 120.500 0.159 0.000 2.786 342 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 342 R CA 0.000 56.188 56.100 0.147 0.000 0.921 342 R CB 0.000 30.374 30.300 0.123 0.000 0.687 342 R HN 0.000 nan 8.270 nan 0.000 0.535