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 2xtq_1_G DATA FIRST_RESID 2 DATA SEQUENCE ETLTVHAPSP STNLPSYGNG AFSLSAPHVP GAGPLLVQVV YSFFQSPNMC DATA SEQUENCE LQALTQLEDY IKKHGASNPL TLQIISTNIG YFCNADRNLV LHPGISVYDA DATA SEQUENCE YHFAKAAPSQ YDYRSMNMKQ MSGNVTTPIV ALAHYLWGNG AERSVNIANI DATA SEQUENCE GLKISPMKIN QIKDIIKSGV VGTFPVSTKF THATGDYNVI TGAYLGNITL DATA SEQUENCE KTEGTLTISA NGSWTYNGVV RSYDDKYDFN ASTHRGIIGE SLTRLGAMFS DATA SEQUENCE GKEYQILLPG EIHIKESGKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.609 176.600 0.015 0.000 1.382 2 E CA 0.000 56.409 56.400 0.015 0.000 0.976 2 E CB 0.000 29.712 29.700 0.021 0.000 0.812 3 T N 0.553 115.123 114.554 0.027 0.000 2.770 3 T HA 0.657 5.007 4.350 -0.000 0.000 0.281 3 T C 0.368 175.116 174.700 0.079 0.000 0.981 3 T CA -0.725 61.392 62.100 0.028 0.000 0.955 3 T CB 0.459 69.353 68.868 0.043 0.000 1.060 3 T HN 0.322 nan 8.240 nan 0.000 0.531 4 L N 0.637 121.942 121.223 0.136 0.000 2.334 4 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 4 L C 0.354 177.411 176.870 0.312 0.000 1.036 4 L CA -0.860 54.124 54.840 0.239 0.000 0.807 4 L CB 1.879 44.139 42.059 0.336 0.000 1.231 4 L HN 0.767 nan 8.230 nan 0.000 0.438 5 T N 1.889 116.576 114.554 0.222 0.000 2.767 5 T HA 0.388 4.738 4.350 -0.000 0.000 0.288 5 T C -0.139 174.668 174.700 0.178 0.000 0.963 5 T CA -0.442 61.771 62.100 0.188 0.000 1.019 5 T CB 1.254 70.210 68.868 0.146 0.000 0.923 5 T HN 0.168 nan 8.240 nan 0.000 0.468 6 V N 6.144 126.135 119.914 0.128 0.000 2.407 6 V HA 0.236 4.356 4.120 -0.000 0.000 0.278 6 V C 0.822 177.067 176.094 0.253 0.000 1.037 6 V CA -1.033 61.310 62.300 0.072 0.000 0.900 6 V CB 0.265 32.030 31.823 -0.096 0.000 0.983 6 V HN 0.903 nan 8.190 nan 0.000 0.459 7 H N 3.395 122.551 119.070 0.144 0.000 2.679 7 H HA 0.601 5.157 4.556 -0.000 0.000 0.369 7 H C 0.145 175.321 175.328 -0.254 0.000 1.178 7 H CA -0.320 55.735 56.048 0.011 0.000 1.419 7 H CB 0.944 30.676 29.762 -0.050 0.000 1.458 7 H HN 0.661 nan 8.280 nan 0.000 0.605 8 A N 2.635 125.125 122.820 -0.550 0.000 2.388 8 A HA 0.307 4.627 4.320 -0.000 0.000 0.257 8 A C -2.250 174.913 177.584 -0.702 0.000 1.095 8 A CA -1.540 49.724 52.037 -1.289 0.000 0.791 8 A CB -0.481 18.040 19.000 -0.800 0.000 1.029 8 A HN 0.584 nan 8.150 nan 0.000 0.489 9 P HA 0.152 nan 4.420 nan 0.000 0.262 9 P C -0.312 176.902 177.300 -0.143 0.000 1.182 9 P CA 0.466 63.403 63.100 -0.272 0.000 0.761 9 P CB 0.631 32.302 31.700 -0.048 0.000 0.795 10 S N 2.254 117.912 115.700 -0.069 0.000 2.550 10 S HA 0.541 5.011 4.470 -0.000 0.000 0.270 10 S C -2.549 172.024 174.600 -0.046 0.000 1.145 10 S CA -1.586 56.569 58.200 -0.075 0.000 0.852 10 S CB 1.701 64.859 63.200 -0.071 0.000 1.119 10 S HN 0.027 nan 8.310 nan 0.000 0.465 11 P HA -0.076 nan 4.420 nan 0.000 0.219 11 P C 1.476 178.756 177.300 -0.033 0.000 1.146 11 P CA 1.624 64.699 63.100 -0.042 0.000 0.808 11 P CB -0.074 31.593 31.700 -0.053 0.000 0.779 12 S N -2.251 113.424 115.700 -0.040 0.000 2.527 12 S HA -0.033 4.437 4.470 -0.000 0.000 0.222 12 S C 1.611 176.187 174.600 -0.041 0.000 0.985 12 S CA 1.323 59.499 58.200 -0.040 0.000 0.921 12 S CB -1.415 61.757 63.200 -0.047 0.000 0.772 12 S HN 0.260 nan 8.310 nan 0.000 0.529 13 T N -1.807 112.729 114.554 -0.029 0.000 2.969 13 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 13 T C 0.432 175.159 174.700 0.046 0.000 1.021 13 T CA -0.498 61.588 62.100 -0.023 0.000 1.003 13 T CB -0.515 68.320 68.868 -0.055 0.000 1.040 13 T HN 0.143 nan 8.240 nan 0.000 0.492 14 N N 2.301 121.024 118.700 0.038 0.000 2.412 14 N HA 0.196 4.936 4.740 -0.000 0.000 0.254 14 N C -0.048 175.485 175.510 0.039 0.000 1.232 14 N CA 0.060 53.139 53.050 0.049 0.000 0.880 14 N CB 0.332 38.844 38.487 0.041 0.000 1.076 14 N HN 0.433 nan 8.380 nan 0.000 0.458 15 L N 3.517 124.763 121.223 0.038 0.000 2.464 15 L HA 0.122 4.462 4.340 -0.000 0.000 0.264 15 L C -0.853 176.039 176.870 0.036 0.000 1.199 15 L CA -1.342 53.508 54.840 0.016 0.000 0.818 15 L CB 0.150 42.194 42.059 -0.025 0.000 1.102 15 L HN 0.377 nan 8.230 nan 0.000 0.473 16 P HA -0.090 nan 4.420 nan 0.000 0.220 16 P C -0.120 177.223 177.300 0.072 0.000 1.148 16 P CA 0.826 63.948 63.100 0.037 0.000 0.803 16 P CB 0.234 31.946 31.700 0.020 0.000 0.782 17 S N -3.366 112.366 115.700 0.053 0.000 2.638 17 S HA 0.334 4.804 4.470 -0.000 0.000 0.274 17 S C -1.037 173.528 174.600 -0.057 0.000 1.157 17 S CA -1.037 57.212 58.200 0.082 0.000 0.826 17 S CB 0.278 63.505 63.200 0.045 0.000 1.139 17 S HN -0.040 nan 8.310 nan 0.000 0.474 18 Y N 1.913 121.953 120.300 -0.434 0.000 2.881 18 Y HA 0.296 4.846 4.550 -0.000 0.000 0.335 18 Y C 1.610 177.135 175.900 -0.624 0.000 1.263 18 Y CA 1.954 59.637 58.100 -0.695 0.000 1.572 18 Y CB -0.341 37.567 38.460 -0.921 0.000 1.237 18 Y HN 1.633 nan 8.280 nan 0.000 0.568 19 G N 4.973 113.099 108.800 -1.123 0.000 2.258 19 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.274 19 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.274 19 G C 0.505 174.958 174.900 -0.744 0.000 1.021 19 G CA 0.579 44.755 45.100 -1.540 0.000 0.798 19 G HN 1.203 nan 8.290 nan 0.000 0.507 20 N N -1.620 116.827 118.700 -0.421 0.000 2.696 20 N HA -0.100 4.640 4.740 -0.000 0.000 0.249 20 N C 1.861 177.290 175.510 -0.134 0.000 1.090 20 N CA 2.638 55.564 53.050 -0.206 0.000 0.716 20 N CB -1.127 37.267 38.487 -0.156 0.000 1.020 20 N HN 2.162 nan 8.380 nan 0.000 0.548 21 G N -2.166 106.545 108.800 -0.150 0.000 2.205 21 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.269 21 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.269 21 G C 1.084 175.974 174.900 -0.017 0.000 0.977 21 G CA 1.283 46.346 45.100 -0.063 0.000 0.652 21 G HN 1.215 nan 8.290 nan 0.000 0.539 22 A N -0.847 121.958 122.820 -0.024 0.000 2.021 22 A HA 0.626 4.945 4.320 -0.000 0.000 0.216 22 A C 0.827 178.588 177.584 0.295 0.000 1.163 22 A CA 1.555 53.678 52.037 0.143 0.000 0.676 22 A CB -0.083 19.056 19.000 0.232 0.000 0.818 22 A HN 1.543 nan 8.150 nan 0.000 0.453 23 F N -2.632 117.376 119.950 0.096 0.000 2.692 23 F HA 0.746 5.273 4.527 -0.000 0.000 0.320 23 F C -0.399 175.533 175.800 0.220 0.000 1.123 23 F CA -0.631 57.453 58.000 0.140 0.000 0.961 23 F CB 1.076 40.165 39.000 0.147 0.000 1.383 23 F HN -0.003 nan 8.300 nan 0.000 0.483 24 S N 0.667 116.628 115.700 0.435 0.000 2.638 24 S HA 0.682 5.152 4.470 -0.000 0.000 0.274 24 S C -1.910 172.901 174.600 0.350 0.000 1.157 24 S CA -0.861 57.544 58.200 0.343 0.000 0.826 24 S CB 1.758 65.059 63.200 0.167 0.000 1.139 24 S HN 1.075 nan 8.310 nan 0.000 0.474 25 L N 2.225 123.462 121.223 0.023 0.000 2.282 25 L HA 0.743 5.083 4.340 -0.000 0.000 0.287 25 L C -0.230 176.767 176.870 0.211 0.000 1.075 25 L CA 0.630 55.501 54.840 0.052 0.000 0.839 25 L CB 0.174 42.041 42.059 -0.320 0.000 1.219 25 L HN 0.865 nan 8.230 nan 0.000 0.434 26 S N 2.987 118.786 115.700 0.165 0.000 2.627 26 S HA 0.871 5.341 4.470 -0.000 0.000 0.283 26 S C -0.492 173.764 174.600 -0.573 0.000 1.127 26 S CA -0.317 57.924 58.200 0.067 0.000 0.863 26 S CB 1.486 64.735 63.200 0.082 0.000 1.121 26 S HN 0.893 nan 8.310 nan 0.000 0.479 27 A N 3.518 125.896 122.820 -0.737 0.000 2.531 27 A HA 0.424 4.744 4.320 -0.000 0.000 0.236 27 A C -2.192 175.081 177.584 -0.519 0.000 1.062 27 A CA -0.555 50.844 52.037 -1.064 0.000 0.760 27 A CB -0.744 18.036 19.000 -0.367 0.000 0.995 27 A HN 0.613 nan 8.150 nan 0.000 0.501 28 P HA -0.050 nan 4.420 nan 0.000 0.265 28 P C -0.290 176.996 177.300 -0.024 0.000 1.187 28 P CA 0.235 63.236 63.100 -0.164 0.000 0.766 28 P CB 0.200 31.828 31.700 -0.121 0.000 0.820 29 H N 2.733 121.758 119.070 -0.076 0.000 3.107 29 H HA 0.074 4.630 4.556 -0.000 0.000 0.301 29 H C -0.847 174.461 175.328 -0.034 0.000 0.981 29 H CA 0.116 56.139 56.048 -0.040 0.000 1.443 29 H CB -0.429 29.321 29.762 -0.020 0.000 1.479 29 H HN -0.013 nan 8.280 nan 0.000 0.564 30 V N 9.808 129.777 119.914 0.092 0.000 2.311 30 V HA 0.239 4.359 4.120 -0.000 0.000 0.275 30 V C -1.987 174.026 176.094 -0.136 0.000 1.022 30 V CA -1.748 60.497 62.300 -0.092 0.000 0.830 30 V CB 1.058 32.873 31.823 -0.013 0.000 1.012 30 V HN 0.809 nan 8.190 nan 0.000 0.452 31 P HA 0.241 nan 4.420 nan 0.000 0.267 31 P C 1.013 178.289 177.300 -0.040 0.000 1.205 31 P CA 0.882 63.870 63.100 -0.187 0.000 0.765 31 P CB 0.736 32.304 31.700 -0.220 0.000 0.828 32 G N 2.454 111.270 108.800 0.025 0.000 2.162 32 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 32 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 32 G C 0.951 175.866 174.900 0.024 0.000 0.976 32 G CA 0.355 45.469 45.100 0.022 0.000 0.655 32 G HN 0.734 nan 8.290 nan 0.000 0.533 33 A N -0.494 122.348 122.820 0.036 0.000 2.132 33 A HA 0.621 4.941 4.320 -0.000 0.000 0.213 33 A C 2.325 179.932 177.584 0.039 0.000 1.154 33 A CA 1.839 53.897 52.037 0.034 0.000 0.753 33 A CB -0.261 18.761 19.000 0.036 0.000 0.826 33 A HN 2.626 nan 8.150 nan 0.000 0.469 34 G N -0.589 108.241 108.800 0.050 0.000 2.615 34 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.218 34 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.218 34 G C -2.682 172.242 174.900 0.040 0.000 1.339 34 G CA -0.478 44.646 45.100 0.039 0.000 0.884 34 G HN 0.367 nan 8.290 nan 0.000 0.559 35 P HA 0.425 nan 4.420 nan 0.000 0.266 35 P C 0.085 177.401 177.300 0.025 0.000 1.195 35 P CA -0.469 62.644 63.100 0.020 0.000 0.768 35 P CB 0.527 32.235 31.700 0.014 0.000 0.838 36 L N 4.224 125.462 121.223 0.025 0.000 2.410 36 L HA 0.246 4.586 4.340 -0.000 0.000 0.273 36 L C -0.711 176.176 176.870 0.028 0.000 1.152 36 L CA 0.441 55.299 54.840 0.030 0.000 0.855 36 L CB -0.441 41.636 42.059 0.030 0.000 1.129 36 L HN 0.242 nan 8.230 nan 0.000 0.463 37 L N 4.824 126.063 121.223 0.028 0.000 2.309 37 L HA 0.407 4.747 4.340 -0.000 0.000 0.261 37 L C 0.917 177.796 176.870 0.014 0.000 1.021 37 L CA -0.851 53.999 54.840 0.017 0.000 0.823 37 L CB 1.633 43.696 42.059 0.007 0.000 1.366 37 L HN 0.407 nan 8.230 nan 0.000 0.423 38 V N 0.983 120.888 119.914 -0.014 0.000 2.407 38 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 38 V C 2.163 178.222 176.094 -0.059 0.000 1.055 38 V CA 2.334 64.600 62.300 -0.057 0.000 1.049 38 V CB -0.069 31.695 31.823 -0.099 0.000 0.662 38 V HN 1.005 nan 8.190 nan 0.000 0.455 39 Q N -0.130 119.642 119.800 -0.045 0.000 2.124 39 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 39 Q C 1.946 177.992 176.000 0.078 0.000 0.977 39 Q CA 2.675 58.464 55.803 -0.024 0.000 0.850 39 Q CB -0.594 28.119 28.738 -0.040 0.000 0.901 39 Q HN 0.518 nan 8.270 nan 0.000 0.429 40 V N -0.509 119.448 119.914 0.072 0.000 2.307 40 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 40 V C 2.282 178.486 176.094 0.184 0.000 1.045 40 V CA 1.622 63.988 62.300 0.110 0.000 1.024 40 V CB -0.580 31.287 31.823 0.072 0.000 0.651 40 V HN 0.278 nan 8.190 nan 0.000 0.449 41 V N -0.985 119.037 119.914 0.180 0.000 2.407 41 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 41 V C 2.196 178.549 176.094 0.432 0.000 1.055 41 V CA 2.234 64.733 62.300 0.331 0.000 1.049 41 V CB -0.861 31.145 31.823 0.305 0.000 0.662 41 V HN 0.644 nan 8.190 nan 0.000 0.455 42 Y N 1.276 121.579 120.300 0.005 0.000 2.165 42 Y HA -0.259 4.290 4.550 -0.000 0.000 0.286 42 Y C 2.721 178.716 175.900 0.158 0.000 1.155 42 Y CA 2.032 60.090 58.100 -0.069 0.000 1.164 42 Y CB -0.105 38.218 38.460 -0.229 0.000 0.978 42 Y HN 0.220 nan 8.280 nan 0.000 0.513 43 S N -0.065 115.825 115.700 0.316 0.000 2.387 43 S HA -0.148 4.321 4.470 -0.000 0.000 0.226 43 S C 1.695 176.423 174.600 0.214 0.000 1.026 43 S CA 0.975 59.312 58.200 0.229 0.000 0.972 43 S CB -0.747 62.578 63.200 0.209 0.000 0.814 43 S HN 0.588 nan 8.310 nan 0.000 0.477 44 F N 1.954 121.978 119.950 0.123 0.000 2.126 44 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 44 F C 1.627 177.416 175.800 -0.019 0.000 1.096 44 F CA 1.248 59.278 58.000 0.050 0.000 1.255 44 F CB -0.611 38.418 39.000 0.048 0.000 0.997 44 F HN 0.152 nan 8.300 nan 0.000 0.479 45 F N 0.118 119.996 119.950 -0.119 0.000 2.269 45 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 45 F C 2.471 178.112 175.800 -0.265 0.000 1.082 45 F CA 1.466 59.296 58.000 -0.283 0.000 1.360 45 F CB -0.546 38.403 39.000 -0.086 0.000 1.041 45 F HN 0.068 nan 8.300 nan 0.000 0.512 46 Q N 0.615 120.384 119.800 -0.051 0.000 2.389 46 Q HA -0.012 4.328 4.340 -0.000 0.000 0.204 46 Q C 1.007 176.965 176.000 -0.070 0.000 0.944 46 Q CA 0.297 56.063 55.803 -0.061 0.000 0.908 46 Q CB -0.027 28.685 28.738 -0.043 0.000 1.002 46 Q HN 0.288 nan 8.270 nan 0.000 0.493 47 S N -0.916 114.711 115.700 -0.122 0.000 2.646 47 S HA 0.348 4.818 4.470 -0.000 0.000 0.276 47 S C -1.905 172.593 174.600 -0.171 0.000 1.222 47 S CA -1.329 56.809 58.200 -0.104 0.000 1.014 47 S CB 1.111 64.279 63.200 -0.054 0.000 0.991 47 S HN -0.044 nan 8.310 nan 0.000 0.533 48 P HA -0.086 nan 4.420 nan 0.000 0.219 48 P C 0.982 178.206 177.300 -0.126 0.000 1.146 48 P CA 1.131 64.180 63.100 -0.084 0.000 0.808 48 P CB -0.238 31.445 31.700 -0.028 0.000 0.779 49 N N -0.084 118.539 118.700 -0.129 0.000 2.258 49 N HA -0.191 4.548 4.740 -0.000 0.000 0.187 49 N C 1.586 176.974 175.510 -0.203 0.000 1.012 49 N CA 1.742 54.751 53.050 -0.069 0.000 0.870 49 N CB -0.465 38.088 38.487 0.110 0.000 0.977 49 N HN 0.284 nan 8.380 nan 0.000 0.434 50 M N -0.126 119.072 119.600 -0.670 0.000 2.175 50 M HA 0.001 4.480 4.480 -0.000 0.000 0.264 50 M C 2.393 178.539 176.300 -0.256 0.000 1.063 50 M CA 1.244 56.014 55.300 -0.884 0.000 1.119 50 M CB -1.106 30.691 32.600 -1.339 0.000 1.377 50 M HN 0.071 nan 8.290 nan 0.000 0.415 51 C N 0.192 119.409 119.300 -0.139 0.000 2.462 51 C HA -0.021 4.439 4.460 -0.000 0.000 0.278 51 C C 2.653 177.603 174.990 -0.066 0.000 1.253 51 C CA 0.934 59.933 59.018 -0.031 0.000 1.713 51 C CB -1.335 26.394 27.740 -0.018 0.000 2.049 51 C HN 0.756 nan 8.230 nan 0.000 0.477 52 L N 1.462 122.656 121.223 -0.049 0.000 2.013 52 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 52 L C 2.560 179.438 176.870 0.012 0.000 1.073 52 L CA 2.660 57.487 54.840 -0.022 0.000 0.753 52 L CB -1.115 40.941 42.059 -0.006 0.000 0.890 52 L HN 0.510 nan 8.230 nan 0.000 0.432 53 Q N -0.529 119.307 119.800 0.060 0.000 2.084 53 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 53 Q C 2.127 178.203 176.000 0.127 0.000 0.978 53 Q CA 2.237 58.118 55.803 0.130 0.000 0.844 53 Q CB -0.471 28.444 28.738 0.295 0.000 0.898 53 Q HN 0.587 nan 8.270 nan 0.000 0.426 54 A N -0.062 122.834 122.820 0.128 0.000 1.930 54 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 54 A C 2.112 179.720 177.584 0.040 0.000 1.175 54 A CA 1.338 53.485 52.037 0.184 0.000 0.627 54 A CB -0.652 18.436 19.000 0.146 0.000 0.815 54 A HN 0.447 nan 8.150 nan 0.000 0.443 55 L N -0.894 120.299 121.223 -0.050 0.000 2.044 55 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 55 L C 2.823 179.679 176.870 -0.024 0.000 1.075 55 L CA 1.704 56.504 54.840 -0.066 0.000 0.747 55 L CB -0.962 41.042 42.059 -0.092 0.000 0.903 55 L HN 0.334 nan 8.230 nan 0.000 0.435 56 T N -0.803 113.744 114.554 -0.012 0.000 2.665 56 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 56 T C 1.868 176.552 174.700 -0.028 0.000 1.035 56 T CA 1.536 63.629 62.100 -0.011 0.000 1.151 56 T CB -0.290 68.578 68.868 0.000 0.000 0.862 56 T HN 0.354 nan 8.240 nan 0.000 0.438 57 Q N 0.191 119.972 119.800 -0.030 0.000 2.135 57 Q HA -0.027 4.313 4.340 -0.000 0.000 0.204 57 Q C 2.398 178.309 176.000 -0.149 0.000 0.981 57 Q CA 1.101 56.811 55.803 -0.156 0.000 0.856 57 Q CB -0.373 28.275 28.738 -0.151 0.000 0.902 57 Q HN 0.492 nan 8.270 nan 0.000 0.425 58 L N 0.274 121.483 121.223 -0.023 0.000 2.056 58 L HA -0.189 4.150 4.340 -0.000 0.000 0.207 58 L C 2.149 179.070 176.870 0.084 0.000 1.078 58 L CA 1.202 56.064 54.840 0.036 0.000 0.749 58 L CB -0.332 41.741 42.059 0.024 0.000 0.901 58 L HN 0.290 nan 8.230 nan 0.000 0.433 59 E N -0.047 120.180 120.200 0.045 0.000 2.047 59 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 59 E C 1.749 178.368 176.600 0.032 0.000 0.987 59 E CA 1.200 57.627 56.400 0.046 0.000 0.799 59 E CB -0.023 29.685 29.700 0.013 0.000 0.752 59 E HN 0.430 nan 8.360 nan 0.000 0.449 60 D N 0.144 120.541 120.400 -0.005 0.000 2.123 60 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 60 D C 1.715 178.011 176.300 -0.007 0.000 0.992 60 D CA 1.063 55.043 54.000 -0.034 0.000 0.833 60 D CB -0.365 40.389 40.800 -0.078 0.000 0.954 60 D HN 0.204 nan 8.370 nan 0.000 0.455 61 Y N 0.973 121.229 120.300 -0.073 0.000 2.242 61 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 61 Y C 2.279 178.261 175.900 0.137 0.000 1.137 61 Y CA 1.123 59.255 58.100 0.052 0.000 1.181 61 Y CB -0.110 38.361 38.460 0.018 0.000 0.989 61 Y HN -0.080 nan 8.280 nan 0.000 0.527 62 I N -0.207 120.510 120.570 0.245 0.000 2.252 62 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 62 I C 2.442 178.596 176.117 0.061 0.000 1.102 62 I CA 1.346 62.762 61.300 0.194 0.000 1.385 62 I CB -0.402 37.723 38.000 0.208 0.000 1.064 62 I HN 0.116 nan 8.210 nan 0.000 0.414 63 K N 1.402 121.808 120.400 0.008 0.000 1.987 63 K HA -0.280 4.040 4.320 -0.000 0.000 0.216 63 K C 2.263 178.800 176.600 -0.105 0.000 1.051 63 K CA 1.929 58.190 56.287 -0.044 0.000 0.942 63 K CB -0.107 32.361 32.500 -0.053 0.000 0.722 63 K HN 0.068 nan 8.250 nan 0.000 0.444 64 K N -0.760 119.524 120.400 -0.193 0.000 2.057 64 K HA -0.182 4.137 4.320 -0.000 0.000 0.207 64 K C 1.482 177.795 176.600 -0.478 0.000 1.049 64 K CA 1.995 58.052 56.287 -0.383 0.000 0.931 64 K CB 0.011 32.175 32.500 -0.560 0.000 0.714 64 K HN 0.362 nan 8.250 nan 0.000 0.440 65 H N -2.053 116.867 119.070 -0.251 0.000 2.885 65 H HA 0.283 4.839 4.556 -0.000 0.000 0.260 65 H C -0.130 175.161 175.328 -0.061 0.000 0.985 65 H CA 0.264 56.185 56.048 -0.212 0.000 1.210 65 H CB 1.584 31.088 29.762 -0.428 0.000 1.466 65 H HN 0.393 nan 8.280 nan 0.000 0.493 66 G N 0.352 109.200 108.800 0.080 0.000 3.067 66 G HA2 0.021 3.980 3.960 -0.000 0.000 0.686 66 G HA3 0.021 3.980 3.960 -0.000 0.000 0.686 66 G C 0.666 175.660 174.900 0.157 0.000 1.119 66 G CA -0.287 44.868 45.100 0.092 0.000 0.790 66 G HN 0.389 nan 8.290 nan 0.000 0.605 67 A N 1.456 124.363 122.820 0.146 0.000 1.969 67 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 67 A C 2.638 180.375 177.584 0.254 0.000 1.169 67 A CA 2.782 54.954 52.037 0.225 0.000 0.635 67 A CB -0.410 18.657 19.000 0.112 0.000 0.810 67 A HN 2.281 nan 8.150 nan 0.000 0.445 68 S N -0.171 115.631 115.700 0.170 0.000 2.501 68 S HA -0.015 4.455 4.470 -0.000 0.000 0.220 68 S C 0.785 175.472 174.600 0.145 0.000 0.997 68 S CA 0.228 58.523 58.200 0.157 0.000 0.919 68 S CB -0.699 62.566 63.200 0.108 0.000 0.778 68 S HN 0.519 nan 8.310 nan 0.000 0.523 69 N N 3.924 122.711 118.700 0.145 0.000 2.301 69 N HA 0.079 4.819 4.740 -0.000 0.000 0.267 69 N C -1.862 173.734 175.510 0.142 0.000 1.304 69 N CA -1.312 51.820 53.050 0.137 0.000 0.851 69 N CB 0.615 39.196 38.487 0.156 0.000 1.070 69 N HN 0.004 nan 8.380 nan 0.000 0.483 70 P HA -0.175 nan 4.420 nan 0.000 0.217 70 P C 1.375 178.740 177.300 0.109 0.000 1.148 70 P CA 0.645 63.809 63.100 0.107 0.000 0.828 70 P CB 0.157 31.901 31.700 0.073 0.000 0.783 71 L N -0.931 120.354 121.223 0.103 0.000 2.093 71 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 71 L C 1.941 178.863 176.870 0.087 0.000 1.085 71 L CA 2.136 57.026 54.840 0.084 0.000 0.755 71 L CB -1.629 40.481 42.059 0.085 0.000 0.904 71 L HN -0.056 nan 8.230 nan 0.000 0.435 72 T N -0.145 114.522 114.554 0.189 0.000 2.708 72 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 72 T C 1.980 176.724 174.700 0.073 0.000 1.037 72 T CA 1.849 64.084 62.100 0.225 0.000 1.146 72 T CB -0.400 68.676 68.868 0.346 0.000 0.865 72 T HN 0.298 nan 8.240 nan 0.000 0.435 73 L N 0.696 121.971 121.223 0.087 0.000 2.079 73 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 73 L C 2.893 179.745 176.870 -0.030 0.000 1.081 73 L CA 1.401 56.247 54.840 0.009 0.000 0.752 73 L CB -0.613 41.509 42.059 0.105 0.000 0.896 73 L HN 0.302 nan 8.230 nan 0.000 0.433 74 Q N -0.209 119.633 119.800 0.071 0.000 2.119 74 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 74 Q C 2.336 178.306 176.000 -0.050 0.000 0.972 74 Q CA 1.326 57.177 55.803 0.080 0.000 0.847 74 Q CB 0.001 28.800 28.738 0.101 0.000 0.903 74 Q HN 0.537 nan 8.270 nan 0.000 0.433 75 I N -0.015 120.481 120.570 -0.123 0.000 2.353 75 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 75 I C 1.989 177.994 176.117 -0.187 0.000 1.119 75 I CA 0.848 62.012 61.300 -0.227 0.000 1.417 75 I CB -0.083 37.672 38.000 -0.410 0.000 1.078 75 I HN 0.223 nan 8.210 nan 0.000 0.421 76 I N -0.139 120.342 120.570 -0.149 0.000 2.113 76 I HA -0.337 3.832 4.170 -0.000 0.000 0.238 76 I C 2.809 178.898 176.117 -0.047 0.000 1.070 76 I CA 1.504 62.725 61.300 -0.132 0.000 1.332 76 I CB -0.366 37.489 38.000 -0.241 0.000 1.044 76 I HN 0.170 nan 8.210 nan 0.000 0.402 77 S N 0.034 115.692 115.700 -0.069 0.000 2.368 77 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 77 S C 2.067 176.680 174.600 0.021 0.000 1.044 77 S CA 2.548 60.738 58.200 -0.017 0.000 1.062 77 S CB -0.436 62.515 63.200 -0.415 0.000 0.931 77 S HN 0.460 nan 8.310 nan 0.000 0.440 78 T N 2.136 116.685 114.554 -0.008 0.000 2.701 78 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 78 T C 1.755 176.561 174.700 0.177 0.000 1.040 78 T CA 1.603 63.746 62.100 0.072 0.000 1.147 78 T CB -0.749 68.136 68.868 0.028 0.000 0.865 78 T HN 0.431 nan 8.240 nan 0.000 0.426 79 N N 1.194 119.902 118.700 0.015 0.000 2.069 79 N HA -0.002 4.737 4.740 -0.000 0.000 0.191 79 N C 1.821 177.519 175.510 0.314 0.000 1.031 79 N CA 0.962 54.033 53.050 0.035 0.000 0.852 79 N CB -0.548 37.759 38.487 -0.301 0.000 1.018 79 N HN 0.379 nan 8.380 nan 0.000 0.423 80 I N 0.194 120.883 120.570 0.198 0.000 2.264 80 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 80 I C 2.368 178.647 176.117 0.270 0.000 1.111 80 I CA 1.236 62.672 61.300 0.226 0.000 1.382 80 I CB -0.859 37.270 38.000 0.215 0.000 1.060 80 I HN 0.192 nan 8.210 nan 0.000 0.418 81 G N 0.331 109.262 108.800 0.218 0.000 2.513 81 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 81 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 81 G C 1.562 176.390 174.900 -0.120 0.000 1.160 81 G CA 0.910 46.020 45.100 0.016 0.000 0.767 81 G HN 0.331 nan 8.290 nan 0.000 0.571 82 Y N -0.400 119.890 120.300 -0.015 0.000 2.193 82 Y HA -0.114 4.436 4.550 -0.000 0.000 0.285 82 Y C 2.582 178.395 175.900 -0.146 0.000 1.166 82 Y CA 1.335 59.362 58.100 -0.122 0.000 1.181 82 Y CB -0.274 38.201 38.460 0.024 0.000 0.976 82 Y HN 0.218 nan 8.280 nan 0.000 0.520 83 F N -1.550 118.467 119.950 0.111 0.000 2.113 83 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 83 F C 2.543 178.292 175.800 -0.085 0.000 1.103 83 F CA 1.098 59.142 58.000 0.074 0.000 1.248 83 F CB -0.863 38.191 39.000 0.091 0.000 0.999 83 F HN 0.042 nan 8.300 nan 0.000 0.475 84 C N -0.083 119.196 119.300 -0.034 0.000 2.385 84 C HA -0.264 4.196 4.460 -0.000 0.000 0.275 84 C C 2.582 177.371 174.990 -0.335 0.000 1.207 84 C CA 1.648 60.523 59.018 -0.237 0.000 1.760 84 C CB -1.501 25.928 27.740 -0.519 0.000 2.051 84 C HN 0.544 nan 8.230 nan 0.000 0.467 85 N N 0.774 119.150 118.700 -0.540 0.000 2.084 85 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 85 N C 1.742 177.145 175.510 -0.178 0.000 1.030 85 N CA 1.878 54.738 53.050 -0.317 0.000 0.849 85 N CB -0.306 37.965 38.487 -0.360 0.000 1.012 85 N HN 0.441 nan 8.380 nan 0.000 0.423 86 A N -0.146 122.547 122.820 -0.212 0.000 1.902 86 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 86 A C 2.030 179.585 177.584 -0.049 0.000 1.181 86 A CA 2.033 53.986 52.037 -0.140 0.000 0.623 86 A CB -1.014 17.920 19.000 -0.111 0.000 0.818 86 A HN 0.503 nan 8.150 nan 0.000 0.443 87 D N -1.180 119.202 120.400 -0.030 0.000 2.097 87 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 87 D C 2.185 178.502 176.300 0.030 0.000 0.989 87 D CA 1.384 55.393 54.000 0.015 0.000 0.827 87 D CB -0.081 40.738 40.800 0.031 0.000 0.966 87 D HN 0.412 nan 8.370 nan 0.000 0.456 88 R N 0.177 120.695 120.500 0.031 0.000 2.096 88 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 88 R C 1.905 178.237 176.300 0.052 0.000 1.139 88 R CA 1.894 58.025 56.100 0.052 0.000 0.952 88 R CB -0.292 30.058 30.300 0.084 0.000 0.854 88 R HN 0.168 nan 8.270 nan 0.000 0.436 89 N N 0.024 118.761 118.700 0.062 0.000 2.149 89 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 89 N C 1.718 177.326 175.510 0.165 0.000 1.019 89 N CA 1.316 54.452 53.050 0.143 0.000 0.857 89 N CB -0.069 38.475 38.487 0.095 0.000 0.997 89 N HN 0.201 nan 8.380 nan 0.000 0.426 90 L N -0.627 120.651 121.223 0.091 0.000 2.093 90 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 90 L C 1.986 178.894 176.870 0.064 0.000 1.085 90 L CA 0.605 55.496 54.840 0.085 0.000 0.755 90 L CB -0.307 41.788 42.059 0.060 0.000 0.904 90 L HN 0.071 nan 8.230 nan 0.000 0.435 91 V N 0.013 119.951 119.914 0.040 0.000 2.358 91 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 91 V C 2.330 178.408 176.094 -0.027 0.000 1.047 91 V CA 1.545 63.856 62.300 0.018 0.000 1.035 91 V CB -0.322 31.513 31.823 0.020 0.000 0.658 91 V HN 0.344 nan 8.190 nan 0.000 0.452 92 L N -0.828 120.348 121.223 -0.078 0.000 2.093 92 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 92 L C 0.994 177.593 176.870 -0.451 0.000 1.085 92 L CA 1.142 55.817 54.840 -0.275 0.000 0.755 92 L CB -0.390 41.453 42.059 -0.359 0.000 0.904 92 L HN 0.451 nan 8.230 nan 0.000 0.435 93 H N -0.614 118.474 119.070 0.031 0.000 2.348 93 H HA 0.307 4.863 4.556 -0.000 0.000 0.232 93 H C -2.310 173.043 175.328 0.041 0.000 1.419 93 H CA -2.127 53.942 56.048 0.036 0.000 1.416 93 H CB 0.206 29.991 29.762 0.039 0.000 1.510 93 H HN 0.015 nan 8.280 nan 0.000 0.507 94 P HA 0.077 nan 4.420 nan 0.000 0.268 94 P C 1.205 178.564 177.300 0.098 0.000 1.204 94 P CA 0.965 64.117 63.100 0.085 0.000 0.768 94 P CB 0.858 32.593 31.700 0.060 0.000 0.842 95 G N 2.078 110.933 108.800 0.092 0.000 2.213 95 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 95 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 95 G C 0.227 175.187 174.900 0.100 0.000 0.991 95 G CA 0.141 45.295 45.100 0.090 0.000 0.629 95 G HN 0.688 nan 8.290 nan 0.000 0.517 96 I N 0.736 121.372 120.570 0.110 0.000 2.886 96 I HA 0.739 4.908 4.170 -0.000 0.000 0.299 96 I C 0.898 177.075 176.117 0.100 0.000 1.044 96 I CA -0.197 61.170 61.300 0.112 0.000 1.310 96 I CB 1.194 39.258 38.000 0.107 0.000 1.441 96 I HN 0.367 nan 8.210 nan 0.000 0.578 97 S N 2.934 118.702 115.700 0.112 0.000 2.614 97 S HA 0.227 4.697 4.470 -0.000 0.000 0.265 97 S C 0.951 175.561 174.600 0.017 0.000 1.303 97 S CA -0.650 57.573 58.200 0.038 0.000 1.000 97 S CB 1.590 64.768 63.200 -0.037 0.000 0.935 97 S HN 0.568 nan 8.310 nan 0.000 0.551 98 V N 0.947 120.844 119.914 -0.029 0.000 2.453 98 V HA -0.119 4.001 4.120 -0.000 0.000 0.247 98 V C 1.976 178.059 176.094 -0.018 0.000 1.048 98 V CA 1.847 64.145 62.300 -0.003 0.000 1.049 98 V CB -1.485 30.341 31.823 0.006 0.000 0.672 98 V HN 0.925 nan 8.190 nan 0.000 0.457 99 Y N 1.654 121.840 120.300 -0.189 0.000 2.081 99 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 99 Y C 2.487 178.336 175.900 -0.084 0.000 1.163 99 Y CA 2.263 60.223 58.100 -0.233 0.000 1.135 99 Y CB -0.243 38.064 38.460 -0.256 0.000 0.970 99 Y HN 0.324 nan 8.280 nan 0.000 0.498 100 D N -0.162 120.365 120.400 0.211 0.000 2.117 100 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 100 D C 2.242 178.570 176.300 0.046 0.000 0.982 100 D CA 1.440 55.606 54.000 0.277 0.000 0.828 100 D CB -0.598 40.426 40.800 0.375 0.000 0.967 100 D HN 0.481 nan 8.370 nan 0.000 0.464 101 A N 0.038 122.862 122.820 0.006 0.000 2.015 101 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 101 A C 2.051 179.547 177.584 -0.146 0.000 1.163 101 A CA 0.910 52.926 52.037 -0.034 0.000 0.646 101 A CB -0.777 18.229 19.000 0.009 0.000 0.806 101 A HN 0.317 nan 8.150 nan 0.000 0.448 102 Y N -1.153 118.901 120.300 -0.410 0.000 2.420 102 Y HA -0.068 4.481 4.550 -0.000 0.000 0.292 102 Y C 2.321 177.727 175.900 -0.824 0.000 1.119 102 Y CA 1.825 59.551 58.100 -0.624 0.000 1.229 102 Y CB 0.121 38.118 38.460 -0.773 0.000 1.026 102 Y HN 0.473 nan 8.280 nan 0.000 0.554 103 H N -2.702 115.944 119.070 -0.706 0.000 2.695 103 H HA 0.155 4.711 4.556 -0.000 0.000 0.267 103 H C 0.217 175.026 175.328 -0.865 0.000 0.973 103 H CA 0.609 56.041 56.048 -1.027 0.000 1.223 103 H CB 0.223 28.923 29.762 -1.771 0.000 1.442 103 H HN 0.254 nan 8.280 nan 0.000 0.478 104 F N 0.929 120.849 119.950 -0.051 0.000 2.735 104 F HA 0.464 4.991 4.527 -0.000 0.000 0.304 104 F C 1.094 176.850 175.800 -0.074 0.000 1.119 104 F CA -0.820 57.155 58.000 -0.042 0.000 1.280 104 F CB -0.137 38.863 39.000 -0.000 0.000 0.994 104 F HN -0.076 nan 8.300 nan 0.000 0.520 105 A N 0.463 123.273 122.820 -0.018 0.000 2.520 105 A HA 0.083 4.403 4.320 -0.000 0.000 0.235 105 A C 1.680 179.255 177.584 -0.015 0.000 1.065 105 A CA -0.067 51.949 52.037 -0.036 0.000 0.764 105 A CB 0.408 19.349 19.000 -0.097 0.000 1.002 105 A HN 0.343 nan 8.150 nan 0.000 0.502 106 K N 1.023 121.421 120.400 -0.002 0.000 2.155 106 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 106 K C 0.817 177.411 176.600 -0.011 0.000 1.052 106 K CA 1.300 57.589 56.287 0.003 0.000 0.948 106 K CB -0.080 32.431 32.500 0.019 0.000 0.728 106 K HN 0.823 nan 8.250 nan 0.000 0.448 107 A N 0.367 123.176 122.820 -0.018 0.000 2.301 107 A HA 0.646 4.966 4.320 -0.000 0.000 0.298 107 A C -0.469 177.071 177.584 -0.074 0.000 1.185 107 A CA -0.409 51.608 52.037 -0.033 0.000 0.830 107 A CB 0.692 19.684 19.000 -0.013 0.000 1.112 107 A HN 0.296 nan 8.150 nan 0.000 0.508 108 A N 4.660 127.430 122.820 -0.084 0.000 2.409 108 A HA 0.576 4.896 4.320 -0.000 0.000 0.262 108 A C -1.195 176.268 177.584 -0.203 0.000 1.113 108 A CA -1.372 50.584 52.037 -0.134 0.000 0.790 108 A CB 0.006 18.950 19.000 -0.093 0.000 1.046 108 A HN 0.633 nan 8.150 nan 0.000 0.496 109 P HA -0.183 nan 4.420 nan 0.000 0.219 109 P C 1.412 178.363 177.300 -0.582 0.000 1.146 109 P CA 1.899 64.598 63.100 -0.669 0.000 0.808 109 P CB 0.012 30.886 31.700 -1.377 0.000 0.779 110 S N -1.285 114.198 115.700 -0.362 0.000 2.489 110 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 110 S C 1.683 176.246 174.600 -0.061 0.000 0.995 110 S CA 0.499 58.626 58.200 -0.122 0.000 0.934 110 S CB -0.680 62.507 63.200 -0.021 0.000 0.771 110 S HN 0.046 nan 8.310 nan 0.000 0.522 111 Q N 0.193 119.946 119.800 -0.077 0.000 2.280 111 Q HA 0.281 4.621 4.340 -0.000 0.000 0.201 111 Q C -0.615 175.362 176.000 -0.037 0.000 0.890 111 Q CA -0.234 55.538 55.803 -0.051 0.000 0.947 111 Q CB -0.454 28.248 28.738 -0.059 0.000 1.081 111 Q HN 0.764 nan 8.270 nan 0.000 0.502 112 Y N 1.908 122.125 120.300 -0.140 0.000 2.632 112 Y HA -0.034 4.516 4.550 -0.000 0.000 0.329 112 Y C -0.316 175.531 175.900 -0.088 0.000 1.174 112 Y CA 0.114 58.144 58.100 -0.116 0.000 1.469 112 Y CB 0.427 38.813 38.460 -0.124 0.000 1.242 112 Y HN -0.079 nan 8.280 nan 0.000 0.540 113 D N 5.392 125.336 120.400 -0.761 0.000 2.461 113 D HA 0.072 4.712 4.640 -0.000 0.000 0.240 113 D C 0.248 176.134 176.300 -0.691 0.000 1.094 113 D CA -0.415 53.271 54.000 -0.523 0.000 0.868 113 D CB 0.274 40.882 40.800 -0.319 0.000 1.062 113 D HN 0.603 nan 8.370 nan 0.000 0.530 114 Y N 4.182 124.179 120.300 -0.505 0.000 2.081 114 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 114 Y C 1.936 177.732 175.900 -0.174 0.000 1.163 114 Y CA 1.584 59.543 58.100 -0.235 0.000 1.135 114 Y CB 0.198 38.594 38.460 -0.108 0.000 0.970 114 Y HN 0.357 nan 8.280 nan 0.000 0.498 115 R N -0.056 120.416 120.500 -0.045 0.000 2.117 115 R HA -0.158 4.181 4.340 -0.000 0.000 0.243 115 R C 2.356 178.549 176.300 -0.178 0.000 1.143 115 R CA 1.703 57.769 56.100 -0.056 0.000 0.968 115 R CB -1.297 28.988 30.300 -0.024 0.000 0.863 115 R HN 0.566 nan 8.270 nan 0.000 0.444 116 S N -1.782 113.782 115.700 -0.227 0.000 2.512 116 S HA 0.170 4.640 4.470 -0.000 0.000 0.216 116 S C 1.689 176.140 174.600 -0.248 0.000 1.006 116 S CA -0.221 57.856 58.200 -0.205 0.000 0.915 116 S CB 0.368 63.469 63.200 -0.165 0.000 0.824 116 S HN 0.133 nan 8.310 nan 0.000 0.497 117 M N 2.378 121.760 119.600 -0.363 0.000 2.331 117 M HA 0.235 4.715 4.480 -0.000 0.000 0.266 117 M C 0.279 176.440 176.300 -0.232 0.000 1.055 117 M CA -0.214 54.893 55.300 -0.323 0.000 1.048 117 M CB 0.141 32.440 32.600 -0.502 0.000 1.460 117 M HN 0.398 nan 8.290 nan 0.000 0.519 118 N N 1.958 120.428 118.700 -0.384 0.000 2.454 118 N HA 0.087 4.826 4.740 -0.000 0.000 0.260 118 N C -0.897 174.502 175.510 -0.185 0.000 1.218 118 N CA 0.593 53.408 53.050 -0.392 0.000 0.904 118 N CB 1.022 38.800 38.487 -1.181 0.000 1.065 118 N HN 0.231 nan 8.380 nan 0.000 0.462 119 M N 1.530 121.115 119.600 -0.025 0.000 2.528 119 M HA 0.197 4.677 4.480 -0.000 0.000 0.318 119 M C 1.023 177.263 176.300 -0.099 0.000 1.195 119 M CA -0.866 54.416 55.300 -0.030 0.000 1.000 119 M CB 1.574 34.194 32.600 0.034 0.000 1.615 119 M HN 0.446 nan 8.290 nan 0.000 0.469 120 K N 0.321 120.669 120.400 -0.087 0.000 2.323 120 K HA 0.152 4.472 4.320 -0.000 0.000 0.197 120 K C 0.073 176.656 176.600 -0.029 0.000 1.043 120 K CA 0.680 56.903 56.287 -0.106 0.000 0.997 120 K CB 0.291 32.747 32.500 -0.073 0.000 0.807 120 K HN 0.613 nan 8.250 nan 0.000 0.497 121 Q N 0.853 120.662 119.800 0.014 0.000 2.278 121 Q HA 0.362 4.702 4.340 -0.000 0.000 0.257 121 Q C -0.282 175.766 176.000 0.079 0.000 0.928 121 Q CA -0.158 55.676 55.803 0.051 0.000 0.932 121 Q CB 1.553 30.315 28.738 0.040 0.000 1.221 121 Q HN 0.064 nan 8.270 nan 0.000 0.434 122 M N 0.418 120.077 119.600 0.099 0.000 2.471 122 M HA 0.179 4.659 4.480 -0.000 0.000 0.309 122 M C 1.194 177.535 176.300 0.068 0.000 1.186 122 M CA -0.266 55.083 55.300 0.081 0.000 1.008 122 M CB 1.471 34.099 32.600 0.046 0.000 1.551 122 M HN 0.653 nan 8.290 nan 0.000 0.477 123 S N -0.623 115.105 115.700 0.048 0.000 2.458 123 S HA 0.198 4.668 4.470 -0.000 0.000 0.223 123 S C 1.389 176.036 174.600 0.078 0.000 1.019 123 S CA 0.481 58.716 58.200 0.059 0.000 0.937 123 S CB -0.013 63.218 63.200 0.051 0.000 0.788 123 S HN 1.162 nan 8.310 nan 0.000 0.511 124 G N 1.415 110.259 108.800 0.074 0.000 2.176 124 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 124 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 124 G C 0.170 175.140 174.900 0.117 0.000 0.979 124 G CA 0.244 45.427 45.100 0.138 0.000 0.641 124 G HN 0.585 nan 8.290 nan 0.000 0.530 125 N N -0.105 118.640 118.700 0.075 0.000 2.366 125 N HA 0.385 5.125 4.740 -0.000 0.000 0.277 125 N C 2.242 177.786 175.510 0.057 0.000 1.275 125 N CA 0.460 53.549 53.050 0.065 0.000 0.964 125 N CB 1.069 39.586 38.487 0.050 0.000 1.167 125 N HN 0.606 nan 8.380 nan 0.000 0.568 126 V N -1.572 118.367 119.914 0.040 0.000 3.026 126 V HA -0.107 4.013 4.120 -0.000 0.000 0.265 126 V C 1.715 177.859 176.094 0.084 0.000 1.121 126 V CA 2.097 64.418 62.300 0.035 0.000 1.142 126 V CB -1.584 30.226 31.823 -0.022 0.000 0.730 126 V HN 0.766 nan 8.190 nan 0.000 0.503 127 T N -3.818 110.801 114.554 0.108 0.000 3.100 127 T HA -0.001 4.349 4.350 -0.000 0.000 0.253 127 T C 1.580 176.381 174.700 0.169 0.000 1.118 127 T CA 1.012 63.268 62.100 0.260 0.000 1.058 127 T CB -0.335 68.624 68.868 0.152 0.000 0.953 127 T HN 0.507 nan 8.240 nan 0.000 0.515 128 T N 2.875 117.435 114.554 0.009 0.000 2.777 128 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 128 T C -0.667 173.890 174.700 -0.238 0.000 1.040 128 T CA 0.942 62.939 62.100 -0.171 0.000 1.141 128 T CB -1.232 67.428 68.868 -0.347 0.000 0.868 128 T HN 0.366 nan 8.240 nan 0.000 0.444 129 P HA 0.014 nan 4.420 nan 0.000 0.216 129 P C 1.389 178.636 177.300 -0.089 0.000 1.150 129 P CA 0.969 64.038 63.100 -0.052 0.000 0.837 129 P CB -0.190 31.520 31.700 0.017 0.000 0.786 130 I N -1.613 118.873 120.570 -0.140 0.000 2.406 130 I HA -0.144 4.026 4.170 -0.000 0.000 0.249 130 I C 2.140 178.156 176.117 -0.168 0.000 1.122 130 I CA 0.965 62.129 61.300 -0.226 0.000 1.431 130 I CB -0.610 37.059 38.000 -0.551 0.000 1.087 130 I HN -0.184 nan 8.210 nan 0.000 0.424 131 V N 1.436 121.279 119.914 -0.118 0.000 2.295 131 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 131 V C 2.830 178.680 176.094 -0.407 0.000 1.049 131 V CA 2.035 64.205 62.300 -0.216 0.000 1.024 131 V CB -1.121 30.618 31.823 -0.140 0.000 0.648 131 V HN 0.487 nan 8.190 nan 0.000 0.447 132 A N -0.067 122.583 122.820 -0.283 0.000 1.940 132 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 132 A C 2.184 179.498 177.584 -0.449 0.000 1.176 132 A CA 2.227 54.087 52.037 -0.295 0.000 0.631 132 A CB -0.608 18.291 19.000 -0.170 0.000 0.814 132 A HN 0.479 nan 8.150 nan 0.000 0.446 133 L N -0.415 120.673 121.223 -0.226 0.000 2.131 133 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 133 L C 2.609 179.323 176.870 -0.261 0.000 1.092 133 L CA 2.025 56.802 54.840 -0.105 0.000 0.759 133 L CB -0.669 41.351 42.059 -0.065 0.000 0.903 133 L HN 0.334 nan 8.230 nan 0.000 0.435 134 A N -1.259 121.335 122.820 -0.377 0.000 1.933 134 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 134 A C 2.093 179.436 177.584 -0.402 0.000 1.175 134 A CA 1.868 53.601 52.037 -0.507 0.000 0.628 134 A CB -1.060 17.870 19.000 -0.117 0.000 0.814 134 A HN 0.718 nan 8.150 nan 0.000 0.444 135 H N -3.358 115.597 119.070 -0.192 0.000 2.423 135 H HA -0.120 4.435 4.556 -0.000 0.000 0.297 135 H C 1.951 177.086 175.328 -0.322 0.000 1.075 135 H CA 1.477 57.358 56.048 -0.279 0.000 1.342 135 H CB -0.157 29.280 29.762 -0.542 0.000 1.395 135 H HN 0.696 nan 8.280 nan 0.000 0.530 136 Y N 1.487 121.710 120.300 -0.128 0.000 2.145 136 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 136 Y C 2.013 177.838 175.900 -0.125 0.000 1.145 136 Y CA 1.238 59.387 58.100 0.081 0.000 1.148 136 Y CB -0.340 38.275 38.460 0.259 0.000 0.981 136 Y HN 0.061 nan 8.280 nan 0.000 0.507 137 L N -1.565 119.391 121.223 -0.445 0.000 2.056 137 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 137 L C 1.476 177.928 176.870 -0.695 0.000 1.078 137 L CA 1.086 55.426 54.840 -0.834 0.000 0.749 137 L CB -0.418 40.653 42.059 -1.648 0.000 0.901 137 L HN 0.403 nan 8.230 nan 0.000 0.433 138 W N -1.809 119.301 121.300 -0.317 0.000 2.555 138 W HA 0.353 5.013 4.660 -0.000 0.000 0.324 138 W C 1.774 178.173 176.519 -0.199 0.000 0.973 138 W CA 0.256 57.360 57.345 -0.402 0.000 1.481 138 W CB -0.666 28.254 29.460 -0.901 0.000 1.064 138 W HN 0.013 nan 8.180 nan 0.000 0.543 139 G N 1.175 110.003 108.800 0.047 0.000 2.712 139 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.212 139 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.212 139 G C 0.685 175.618 174.900 0.054 0.000 1.142 139 G CA 0.200 45.377 45.100 0.128 0.000 0.789 139 G HN 0.081 nan 8.290 nan 0.000 0.535 140 N N -0.385 118.332 118.700 0.028 0.000 2.721 140 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 140 N C 1.505 177.038 175.510 0.038 0.000 1.072 140 N CA 1.686 54.755 53.050 0.031 0.000 0.710 140 N CB -1.437 37.081 38.487 0.051 0.000 0.993 140 N HN 0.994 nan 8.380 nan 0.000 0.547 141 G N -2.195 106.636 108.800 0.053 0.000 2.176 141 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.253 141 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.253 141 G C 0.353 175.315 174.900 0.104 0.000 0.979 141 G CA 0.802 45.974 45.100 0.120 0.000 0.641 141 G HN 1.285 nan 8.290 nan 0.000 0.530 142 A N 0.204 123.031 122.820 0.012 0.000 2.540 142 A HA 0.481 4.801 4.320 -0.000 0.000 0.239 142 A C 0.566 178.147 177.584 -0.005 0.000 1.061 142 A CA 0.888 52.915 52.037 -0.017 0.000 0.758 142 A CB 0.158 19.118 19.000 -0.067 0.000 0.991 142 A HN 0.632 nan 8.150 nan 0.000 0.502 143 E N 0.955 121.181 120.200 0.044 0.000 2.384 143 E HA 0.185 4.535 4.350 -0.000 0.000 0.266 143 E C 0.091 176.713 176.600 0.036 0.000 1.012 143 E CA 0.002 56.462 56.400 0.100 0.000 0.901 143 E CB 0.426 30.169 29.700 0.073 0.000 0.967 143 E HN 0.563 nan 8.360 nan 0.000 0.435 144 R N 1.306 121.881 120.500 0.125 0.000 2.902 144 R HA 0.524 4.863 4.340 -0.000 0.000 0.258 144 R C -0.590 175.793 176.300 0.138 0.000 1.071 144 R CA -0.798 55.339 56.100 0.061 0.000 1.024 144 R CB 1.648 31.976 30.300 0.046 0.000 1.184 144 R HN 0.657 nan 8.270 nan 0.000 0.492 145 S N -1.319 114.452 115.700 0.118 0.000 2.627 145 S HA 0.679 5.149 4.470 -0.000 0.000 0.283 145 S C -1.061 173.638 174.600 0.165 0.000 1.127 145 S CA -0.786 57.504 58.200 0.149 0.000 0.863 145 S CB 2.041 65.303 63.200 0.103 0.000 1.121 145 S HN 0.332 nan 8.310 nan 0.000 0.479 146 V N 1.575 121.604 119.914 0.192 0.000 2.888 146 V HA 0.529 4.648 4.120 -0.000 0.000 0.309 146 V C -1.218 174.971 176.094 0.159 0.000 1.114 146 V CA -0.853 61.559 62.300 0.187 0.000 0.940 146 V CB 2.001 33.990 31.823 0.277 0.000 1.021 146 V HN 1.069 nan 8.190 nan 0.000 0.426 147 N N 4.649 123.425 118.700 0.128 0.000 2.458 147 N HA 0.152 4.892 4.740 -0.000 0.000 0.270 147 N C 1.172 176.749 175.510 0.111 0.000 1.102 147 N CA 0.095 53.209 53.050 0.107 0.000 0.967 147 N CB 1.442 39.980 38.487 0.086 0.000 1.078 147 N HN 0.880 nan 8.380 nan 0.000 0.471 148 I N 3.737 124.368 120.570 0.101 0.000 2.290 148 I HA -0.357 3.813 4.170 -0.000 0.000 0.253 148 I C 1.793 177.962 176.117 0.087 0.000 1.112 148 I CA 1.617 62.971 61.300 0.089 0.000 1.377 148 I CB 0.068 38.112 38.000 0.074 0.000 1.060 148 I HN 0.696 nan 8.210 nan 0.000 0.428 149 A N -0.065 122.806 122.820 0.085 0.000 2.216 149 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 149 A C 1.557 179.197 177.584 0.094 0.000 1.160 149 A CA 1.316 53.404 52.037 0.086 0.000 0.725 149 A CB -0.474 18.575 19.000 0.081 0.000 0.784 149 A HN 0.534 nan 8.150 nan 0.000 0.472 150 N N -0.409 118.354 118.700 0.104 0.000 2.205 150 N HA 0.126 4.866 4.740 -0.000 0.000 0.201 150 N C 1.070 176.660 175.510 0.133 0.000 1.128 150 N CA 0.561 53.678 53.050 0.113 0.000 0.867 150 N CB 0.271 38.826 38.487 0.113 0.000 0.996 150 N HN 0.781 nan 8.380 nan 0.000 0.503 151 I N -3.860 116.790 120.570 0.132 0.000 3.956 151 I HA 0.410 4.580 4.170 -0.000 0.000 0.333 151 I C 0.803 177.004 176.117 0.139 0.000 1.302 151 I CA -0.105 61.279 61.300 0.139 0.000 1.122 151 I CB 0.003 38.068 38.000 0.108 0.000 1.013 151 I HN -0.065 nan 8.210 nan 0.000 0.405 152 G N 2.625 111.513 108.800 0.147 0.000 2.225 152 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 152 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 152 G C 0.014 175.071 174.900 0.260 0.000 1.060 152 G CA -0.023 45.184 45.100 0.178 0.000 0.833 152 G HN 0.432 nan 8.290 nan 0.000 0.498 153 L N -0.212 121.143 121.223 0.220 0.000 2.559 153 L HA 0.184 4.524 4.340 -0.000 0.000 0.274 153 L C 0.826 177.800 176.870 0.174 0.000 1.205 153 L CA 0.737 55.732 54.840 0.259 0.000 0.907 153 L CB 0.406 42.535 42.059 0.118 0.000 1.153 153 L HN 0.203 nan 8.230 nan 0.000 0.490 154 K N 5.253 125.707 120.400 0.090 0.000 2.425 154 K HA 0.500 4.819 4.320 -0.000 0.000 0.259 154 K C -0.999 175.564 176.600 -0.062 0.000 0.978 154 K CA -0.703 55.509 56.287 -0.126 0.000 0.883 154 K CB 1.933 34.181 32.500 -0.419 0.000 1.110 154 K HN 0.328 nan 8.250 nan 0.000 0.436 155 I N 2.392 122.974 120.570 0.019 0.000 2.336 155 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 155 I C 0.052 176.201 176.117 0.054 0.000 0.991 155 I CA -0.503 60.836 61.300 0.064 0.000 1.227 155 I CB 1.309 39.353 38.000 0.073 0.000 1.366 155 I HN 0.475 nan 8.210 nan 0.000 0.466 156 S N 8.706 124.437 115.700 0.051 0.000 2.420 156 S HA 0.317 4.787 4.470 -0.000 0.000 0.313 156 S C -1.640 172.934 174.600 -0.044 0.000 1.079 156 S CA -1.024 57.202 58.200 0.043 0.000 1.104 156 S CB 1.354 64.577 63.200 0.040 0.000 0.969 156 S HN 0.431 nan 8.310 nan 0.000 0.471 157 P HA -0.079 nan 4.420 nan 0.000 0.218 157 P C 1.392 178.480 177.300 -0.354 0.000 1.148 157 P CA 0.969 63.900 63.100 -0.281 0.000 0.822 157 P CB 0.031 31.585 31.700 -0.244 0.000 0.784 158 M N -0.836 118.623 119.600 -0.234 0.000 2.446 158 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 158 M C 1.376 177.579 176.300 -0.162 0.000 1.066 158 M CA 1.565 56.736 55.300 -0.214 0.000 1.087 158 M CB -1.067 31.489 32.600 -0.073 0.000 1.406 158 M HN 0.050 nan 8.290 nan 0.000 0.459 159 K N -0.162 120.157 120.400 -0.135 0.000 2.404 159 K HA 0.261 4.581 4.320 -0.000 0.000 0.194 159 K C 0.262 176.775 176.600 -0.145 0.000 1.023 159 K CA 0.118 56.350 56.287 -0.092 0.000 1.094 159 K CB 0.487 32.980 32.500 -0.011 0.000 0.841 159 K HN 0.276 nan 8.250 nan 0.000 0.523 160 I N 2.308 122.710 120.570 -0.281 0.000 2.297 160 I HA 0.024 4.194 4.170 -0.000 0.000 0.291 160 I C 0.753 176.703 176.117 -0.278 0.000 1.033 160 I CA -0.548 60.528 61.300 -0.375 0.000 1.253 160 I CB 1.055 38.634 38.000 -0.702 0.000 1.396 160 I HN 0.036 nan 8.210 nan 0.000 0.476 161 N N 4.183 122.776 118.700 -0.179 0.000 2.049 161 N HA -0.296 4.444 4.740 -0.000 0.000 0.198 161 N C 1.613 177.022 175.510 -0.169 0.000 1.030 161 N CA 1.668 54.632 53.050 -0.144 0.000 0.870 161 N CB -0.166 38.267 38.487 -0.090 0.000 1.045 161 N HN 0.649 nan 8.380 nan 0.000 0.434 162 Q N 0.227 119.925 119.800 -0.171 0.000 2.135 162 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 162 Q C 2.058 177.926 176.000 -0.219 0.000 0.981 162 Q CA 1.122 56.826 55.803 -0.165 0.000 0.856 162 Q CB -0.007 28.654 28.738 -0.129 0.000 0.902 162 Q HN 0.430 nan 8.270 nan 0.000 0.425 163 I N 0.140 120.530 120.570 -0.301 0.000 2.277 163 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 163 I C 2.522 178.403 176.117 -0.394 0.000 1.094 163 I CA 0.851 61.923 61.300 -0.380 0.000 1.393 163 I CB -0.323 37.357 38.000 -0.533 0.000 1.078 163 I HN 0.167 nan 8.210 nan 0.000 0.417 164 K N 1.193 121.382 120.400 -0.351 0.000 2.059 164 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 164 K C 1.672 178.121 176.600 -0.251 0.000 1.050 164 K CA 2.232 58.339 56.287 -0.301 0.000 0.927 164 K CB -0.063 32.305 32.500 -0.219 0.000 0.714 164 K HN 0.212 nan 8.250 nan 0.000 0.447 165 D N 0.502 120.773 120.400 -0.215 0.000 2.097 165 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 165 D C 1.963 178.136 176.300 -0.212 0.000 0.989 165 D CA 1.317 55.209 54.000 -0.180 0.000 0.827 165 D CB -0.203 40.506 40.800 -0.153 0.000 0.966 165 D HN 0.300 nan 8.370 nan 0.000 0.456 166 I N 0.704 121.122 120.570 -0.253 0.000 2.208 166 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 166 I C 2.389 178.330 176.117 -0.293 0.000 1.097 166 I CA 0.815 61.926 61.300 -0.315 0.000 1.363 166 I CB -0.229 37.559 38.000 -0.353 0.000 1.051 166 I HN -0.030 nan 8.210 nan 0.000 0.413 167 I N 0.476 120.865 120.570 -0.302 0.000 2.179 167 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 167 I C 2.451 178.462 176.117 -0.176 0.000 1.088 167 I CA 1.279 62.410 61.300 -0.282 0.000 1.357 167 I CB -0.393 37.313 38.000 -0.488 0.000 1.051 167 I HN 0.147 nan 8.210 nan 0.000 0.409 168 K N 0.689 120.987 120.400 -0.169 0.000 2.217 168 K HA -0.072 4.247 4.320 -0.000 0.000 0.202 168 K C 2.239 178.781 176.600 -0.098 0.000 1.051 168 K CA 1.552 57.772 56.287 -0.112 0.000 0.952 168 K CB -0.461 31.974 32.500 -0.107 0.000 0.736 168 K HN 0.432 nan 8.250 nan 0.000 0.453 169 S N -0.114 115.509 115.700 -0.127 0.000 2.442 169 S HA -0.062 4.408 4.470 -0.000 0.000 0.236 169 S C 1.531 176.078 174.600 -0.089 0.000 1.007 169 S CA 1.249 59.380 58.200 -0.115 0.000 0.965 169 S CB -0.332 62.773 63.200 -0.158 0.000 0.773 169 S HN 0.430 nan 8.310 nan 0.000 0.504 170 G N 0.489 109.241 108.800 -0.081 0.000 2.141 170 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 170 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 170 G C 0.212 175.098 174.900 -0.024 0.000 0.982 170 G CA 0.182 45.260 45.100 -0.036 0.000 0.662 170 G HN 1.547 nan 8.290 nan 0.000 0.527 171 V N -2.204 117.665 119.914 -0.074 0.000 3.319 171 V HA 0.795 4.915 4.120 -0.000 0.000 0.303 171 V C 0.700 176.864 176.094 0.116 0.000 1.094 171 V CA -0.494 61.787 62.300 -0.030 0.000 1.106 171 V CB 1.797 33.463 31.823 -0.261 0.000 1.099 171 V HN 0.760 nan 8.190 nan 0.000 0.476 172 V N 2.021 122.107 119.914 0.286 0.000 2.612 172 V HA 0.896 5.016 4.120 -0.000 0.000 0.301 172 V C 0.421 176.705 176.094 0.317 0.000 1.059 172 V CA 0.637 63.110 62.300 0.289 0.000 0.886 172 V CB 0.796 32.709 31.823 0.151 0.000 1.007 172 V HN 1.775 nan 8.190 nan 0.000 0.426 173 G N 3.893 112.814 108.800 0.203 0.000 2.278 173 G HA2 0.223 4.183 3.960 -0.000 0.000 0.265 173 G HA3 0.223 4.183 3.960 -0.000 0.000 0.265 173 G C -0.641 173.955 174.900 -0.507 0.000 1.329 173 G CA -0.109 44.868 45.100 -0.205 0.000 1.017 173 G HN 0.669 nan 8.290 nan 0.000 0.472 174 T N 0.801 114.874 114.554 -0.801 0.000 2.771 174 T HA 0.688 5.038 4.350 -0.000 0.000 0.281 174 T C -1.143 173.037 174.700 -0.866 0.000 0.982 174 T CA 0.026 61.774 62.100 -0.587 0.000 0.978 174 T CB 0.976 69.675 68.868 -0.282 0.000 0.930 174 T HN 0.510 nan 8.240 nan 0.000 0.447 175 F N 3.296 123.277 119.950 0.052 0.000 2.539 175 F HA 0.465 4.992 4.527 -0.000 0.000 0.318 175 F C -2.469 173.368 175.800 0.062 0.000 1.135 175 F CA -2.799 55.228 58.000 0.044 0.000 0.915 175 F CB 1.748 40.765 39.000 0.029 0.000 1.176 175 F HN 0.303 nan 8.300 nan 0.000 0.440 176 P HA 0.316 nan 4.420 nan 0.000 0.275 176 P C -0.912 176.487 177.300 0.164 0.000 1.228 176 P CA -0.323 62.869 63.100 0.153 0.000 0.786 176 P CB 1.513 33.276 31.700 0.104 0.000 0.927 177 V N 2.055 122.076 119.914 0.178 0.000 2.588 177 V HA 0.538 4.658 4.120 -0.000 0.000 0.304 177 V C -0.128 176.048 176.094 0.136 0.000 1.042 177 V CA -0.247 62.142 62.300 0.149 0.000 0.877 177 V CB 1.847 33.791 31.823 0.200 0.000 0.996 177 V HN 0.594 nan 8.190 nan 0.000 0.425 178 S N 2.918 118.671 115.700 0.089 0.000 2.673 178 S HA 0.659 5.128 4.470 -0.000 0.000 0.256 178 S C -0.709 173.934 174.600 0.072 0.000 1.141 178 S CA -0.225 58.032 58.200 0.094 0.000 1.109 178 S CB 1.101 64.353 63.200 0.086 0.000 1.101 178 S HN 1.006 nan 8.310 nan 0.000 0.471 179 T N 2.818 117.424 114.554 0.088 0.000 2.843 179 T HA 0.638 4.987 4.350 -0.000 0.000 0.302 179 T C -1.839 172.949 174.700 0.146 0.000 1.232 179 T CA -0.744 61.399 62.100 0.073 0.000 1.009 179 T CB 1.366 70.237 68.868 0.006 0.000 1.254 179 T HN 0.716 nan 8.240 nan 0.000 0.504 180 K N 1.977 122.424 120.400 0.078 0.000 2.203 180 K HA 0.802 5.121 4.320 -0.000 0.000 0.251 180 K C -1.057 175.639 176.600 0.161 0.000 0.944 180 K CA -0.844 55.447 56.287 0.007 0.000 0.829 180 K CB 1.456 33.685 32.500 -0.450 0.000 1.125 180 K HN 0.593 nan 8.250 nan 0.000 0.430 181 F N -2.042 117.840 119.950 -0.114 0.000 2.626 181 F HA 0.467 4.994 4.527 -0.000 0.000 0.311 181 F C -0.954 174.836 175.800 -0.016 0.000 1.088 181 F CA -1.194 56.766 58.000 -0.066 0.000 0.949 181 F CB 1.787 40.765 39.000 -0.037 0.000 1.322 181 F HN 0.333 nan 8.300 nan 0.000 0.461 182 T N 1.311 115.915 114.554 0.084 0.000 2.845 182 T HA 0.218 4.568 4.350 -0.000 0.000 0.288 182 T C -1.270 173.521 174.700 0.150 0.000 0.980 182 T CA -0.158 61.959 62.100 0.029 0.000 1.071 182 T CB 0.166 69.048 68.868 0.024 0.000 0.941 182 T HN 0.680 nan 8.240 nan 0.000 0.487 183 H N 1.541 120.590 119.070 -0.035 0.000 2.924 183 H HA 0.509 5.065 4.556 -0.000 0.000 0.333 183 H C -1.051 174.282 175.328 0.007 0.000 0.979 183 H CA -0.718 55.357 56.048 0.044 0.000 1.326 183 H CB 1.022 30.791 29.762 0.012 0.000 1.600 183 H HN 0.724 nan 8.280 nan 0.000 0.520 184 A N 4.537 127.162 122.820 -0.325 0.000 2.807 184 A HA 0.132 4.452 4.320 -0.000 0.000 0.307 184 A C 1.630 178.992 177.584 -0.369 0.000 1.532 184 A CA 0.067 51.948 52.037 -0.259 0.000 1.215 184 A CB -0.531 18.376 19.000 -0.156 0.000 1.127 184 A HN 0.884 nan 8.150 nan 0.000 0.543 185 T N 0.141 114.494 114.554 -0.336 0.000 2.699 185 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 185 T C 1.829 176.170 174.700 -0.598 0.000 1.036 185 T CA 1.838 63.669 62.100 -0.449 0.000 1.147 185 T CB -0.582 68.108 68.868 -0.297 0.000 0.862 185 T HN 0.716 nan 8.240 nan 0.000 0.446 186 G N 1.049 109.638 108.800 -0.352 0.000 2.535 186 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.218 186 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.218 186 G C 1.170 175.941 174.900 -0.215 0.000 1.122 186 G CA 0.696 45.637 45.100 -0.265 0.000 0.769 186 G HN 0.457 nan 8.290 nan 0.000 0.549 187 D N -0.768 119.516 120.400 -0.194 0.000 2.219 187 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 187 D C 1.715 178.036 176.300 0.036 0.000 0.970 187 D CA 1.083 55.056 54.000 -0.045 0.000 0.851 187 D CB 0.004 40.825 40.800 0.036 0.000 0.943 187 D HN 0.723 nan 8.370 nan 0.000 0.488 188 Y N -3.256 117.022 120.300 -0.036 0.000 2.459 188 Y HA 0.354 4.904 4.550 -0.000 0.000 0.271 188 Y C -0.029 175.876 175.900 0.008 0.000 1.063 188 Y CA -0.771 57.325 58.100 -0.005 0.000 1.216 188 Y CB 0.145 38.612 38.460 0.011 0.000 1.335 188 Y HN -0.292 nan 8.280 nan 0.000 0.550 189 N N 1.644 120.008 118.700 -0.560 0.000 2.569 189 N HA 0.166 4.906 4.740 -0.000 0.000 0.254 189 N C 0.231 175.617 175.510 -0.205 0.000 1.004 189 N CA -0.110 52.746 53.050 -0.323 0.000 0.904 189 N CB 2.208 40.414 38.487 -0.469 0.000 1.165 189 N HN 0.233 nan 8.380 nan 0.000 0.513 190 V N 5.312 125.173 119.914 -0.088 0.000 2.719 190 V HA -0.065 4.055 4.120 -0.000 0.000 0.252 190 V C 1.791 177.868 176.094 -0.029 0.000 1.065 190 V CA 0.999 63.262 62.300 -0.063 0.000 1.086 190 V CB -0.313 31.490 31.823 -0.033 0.000 0.700 190 V HN 0.552 nan 8.190 nan 0.000 0.467 191 I N 0.529 121.103 120.570 0.006 0.000 2.086 191 I HA -0.161 4.009 4.170 -0.000 0.000 0.233 191 I C 2.591 178.800 176.117 0.153 0.000 1.060 191 I CA 2.364 63.717 61.300 0.088 0.000 1.326 191 I CB -1.948 36.116 38.000 0.107 0.000 1.067 191 I HN 0.273 nan 8.210 nan 0.000 0.398 192 T N 1.135 115.732 114.554 0.072 0.000 2.737 192 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 192 T C 1.874 176.392 174.700 -0.303 0.000 1.040 192 T CA 1.546 63.570 62.100 -0.126 0.000 1.142 192 T CB -0.879 67.903 68.868 -0.144 0.000 0.861 192 T HN 0.586 nan 8.240 nan 0.000 0.456 193 G N 0.824 109.499 108.800 -0.209 0.000 2.479 193 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.220 193 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.220 193 G C 1.717 176.543 174.900 -0.124 0.000 1.115 193 G CA 0.877 45.854 45.100 -0.204 0.000 0.757 193 G HN 0.610 nan 8.290 nan 0.000 0.560 194 A N 0.261 123.063 122.820 -0.029 0.000 1.929 194 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 194 A C 2.125 179.775 177.584 0.109 0.000 1.176 194 A CA 1.670 53.726 52.037 0.031 0.000 0.628 194 A CB -0.386 18.659 19.000 0.076 0.000 0.816 194 A HN 0.752 nan 8.150 nan 0.000 0.444 195 Y N -3.772 116.573 120.300 0.075 0.000 2.581 195 Y HA 0.479 5.028 4.550 -0.000 0.000 0.271 195 Y C 1.607 177.600 175.900 0.156 0.000 1.100 195 Y CA -0.044 58.198 58.100 0.236 0.000 1.281 195 Y CB 0.044 38.731 38.460 0.379 0.000 1.237 195 Y HN 0.019 nan 8.280 nan 0.000 0.514 196 L N 0.273 121.162 121.223 -0.557 0.000 2.316 196 L HA 0.352 4.692 4.340 -0.000 0.000 0.207 196 L C 1.852 178.518 176.870 -0.341 0.000 1.070 196 L CA 0.794 55.345 54.840 -0.482 0.000 0.820 196 L CB -0.435 41.212 42.059 -0.688 0.000 0.992 196 L HN 0.617 nan 8.230 nan 0.000 0.466 197 G N 1.059 109.684 108.800 -0.291 0.000 2.591 197 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.298 197 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.298 197 G C 0.079 174.842 174.900 -0.227 0.000 1.195 197 G CA 0.051 45.020 45.100 -0.220 0.000 0.989 197 G HN 0.361 nan 8.290 nan 0.000 0.551 198 N N 1.972 120.566 118.700 -0.176 0.000 2.422 198 N HA 0.525 5.265 4.740 -0.000 0.000 0.264 198 N C 0.474 175.889 175.510 -0.158 0.000 1.063 198 N CA 0.586 53.554 53.050 -0.137 0.000 0.959 198 N CB 1.078 39.516 38.487 -0.081 0.000 1.087 198 N HN 0.848 nan 8.380 nan 0.000 0.483 199 I N -1.900 118.572 120.570 -0.163 0.000 2.957 199 I HA 0.605 4.775 4.170 -0.000 0.000 0.310 199 I C -0.499 175.619 176.117 0.003 0.000 1.063 199 I CA -0.747 60.424 61.300 -0.215 0.000 1.033 199 I CB 2.243 39.972 38.000 -0.452 0.000 1.230 199 I HN 0.066 nan 8.210 nan 0.000 0.447 200 T N 4.703 119.358 114.554 0.168 0.000 2.779 200 T HA 0.643 4.993 4.350 -0.000 0.000 0.280 200 T C -0.326 174.360 174.700 -0.024 0.000 0.987 200 T CA -0.441 61.677 62.100 0.030 0.000 0.966 200 T CB 1.325 70.252 68.868 0.097 0.000 0.933 200 T HN 0.383 nan 8.240 nan 0.000 0.442 201 L N 2.475 123.468 121.223 -0.383 0.000 2.342 201 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 201 L C -0.111 176.592 176.870 -0.279 0.000 1.008 201 L CA -1.244 53.350 54.840 -0.411 0.000 0.818 201 L CB 2.001 43.581 42.059 -0.797 0.000 1.296 201 L HN 0.410 nan 8.230 nan 0.000 0.427 202 K N 0.942 121.367 120.400 0.042 0.000 2.159 202 K HA 0.565 4.885 4.320 -0.000 0.000 0.266 202 K C -0.793 175.952 176.600 0.242 0.000 0.975 202 K CA -0.182 56.218 56.287 0.188 0.000 0.865 202 K CB 1.862 34.516 32.500 0.256 0.000 1.087 202 K HN 0.526 nan 8.250 nan 0.000 0.446 203 T N 2.910 117.659 114.554 0.325 0.000 2.893 203 T HA 0.490 4.839 4.350 -0.000 0.000 0.293 203 T C -1.702 173.142 174.700 0.239 0.000 1.027 203 T CA -0.664 61.617 62.100 0.301 0.000 0.988 203 T CB 0.729 69.814 68.868 0.361 0.000 1.043 203 T HN 0.699 nan 8.240 nan 0.000 0.461 204 E N 1.859 122.190 120.200 0.218 0.000 2.275 204 E HA 0.691 5.041 4.350 -0.000 0.000 0.270 204 E C -0.059 176.644 176.600 0.170 0.000 0.882 204 E CA -1.117 55.393 56.400 0.185 0.000 0.758 204 E CB 2.198 31.968 29.700 0.117 0.000 1.195 204 E HN 0.886 nan 8.360 nan 0.000 0.419 205 G N 1.035 109.949 108.800 0.191 0.000 2.435 205 G HA2 0.370 4.330 3.960 -0.000 0.000 0.228 205 G HA3 0.370 4.330 3.960 -0.000 0.000 0.228 205 G C -1.244 173.721 174.900 0.107 0.000 1.198 205 G CA -0.530 44.593 45.100 0.038 0.000 0.948 205 G HN 0.340 nan 8.290 nan 0.000 0.487 206 T N 0.666 115.214 114.554 -0.011 0.000 2.879 206 T HA 0.559 4.908 4.350 -0.000 0.000 0.290 206 T C -1.293 173.531 174.700 0.206 0.000 0.993 206 T CA -0.222 61.934 62.100 0.092 0.000 0.975 206 T CB 1.712 70.587 68.868 0.012 0.000 0.981 206 T HN 0.679 nan 8.240 nan 0.000 0.439 207 L N 3.573 124.992 121.223 0.327 0.000 2.296 207 L HA 0.670 5.010 4.340 -0.000 0.000 0.286 207 L C -0.375 176.683 176.870 0.314 0.000 1.023 207 L CA 0.169 55.237 54.840 0.380 0.000 0.812 207 L CB 1.386 43.636 42.059 0.318 0.000 1.223 207 L HN 0.582 nan 8.230 nan 0.000 0.421 208 T N 6.789 121.512 114.554 0.282 0.000 2.770 208 T HA 0.601 4.951 4.350 -0.000 0.000 0.283 208 T C -0.212 174.655 174.700 0.278 0.000 0.988 208 T CA -0.125 62.102 62.100 0.212 0.000 0.957 208 T CB 0.466 69.405 68.868 0.119 0.000 0.930 208 T HN 0.412 nan 8.240 nan 0.000 0.443 209 I N 2.254 122.996 120.570 0.287 0.000 2.433 209 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 209 I C 0.453 176.685 176.117 0.192 0.000 1.001 209 I CA -0.778 60.690 61.300 0.280 0.000 1.119 209 I CB 1.978 40.151 38.000 0.289 0.000 1.289 209 I HN 0.498 nan 8.210 nan 0.000 0.438 210 S N 2.984 118.776 115.700 0.153 0.000 2.693 210 S HA 0.404 4.874 4.470 -0.000 0.000 0.276 210 S C 1.219 175.875 174.600 0.094 0.000 1.192 210 S CA -0.313 57.947 58.200 0.100 0.000 0.994 210 S CB 1.738 64.979 63.200 0.069 0.000 1.012 210 S HN 0.781 nan 8.310 nan 0.000 0.550 211 A N 1.565 124.426 122.820 0.068 0.000 2.024 211 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 211 A C 1.403 179.020 177.584 0.054 0.000 1.164 211 A CA 1.456 53.528 52.037 0.059 0.000 0.643 211 A CB -0.604 18.422 19.000 0.043 0.000 0.806 211 A HN 0.786 nan 8.150 nan 0.000 0.451 212 N N -1.425 117.306 118.700 0.052 0.000 2.270 212 N HA 0.253 4.993 4.740 -0.000 0.000 0.198 212 N C 0.990 176.537 175.510 0.061 0.000 1.117 212 N CA 0.935 54.013 53.050 0.046 0.000 0.845 212 N CB 0.173 38.679 38.487 0.031 0.000 0.980 212 N HN 0.689 nan 8.380 nan 0.000 0.486 213 G N -0.225 108.629 108.800 0.089 0.000 2.176 213 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.232 213 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.232 213 G C -0.266 174.743 174.900 0.181 0.000 0.986 213 G CA 0.008 45.187 45.100 0.132 0.000 0.643 213 G HN 0.330 nan 8.290 nan 0.000 0.522 214 S N 1.804 117.567 115.700 0.105 0.000 2.510 214 S HA 0.525 4.995 4.470 -0.000 0.000 0.279 214 S C 0.206 174.884 174.600 0.130 0.000 1.284 214 S CA 0.186 58.405 58.200 0.031 0.000 1.059 214 S CB 0.151 63.338 63.200 -0.022 0.000 0.901 214 S HN 0.633 nan 8.310 nan 0.000 0.491 215 W N 1.341 122.667 121.300 0.042 0.000 2.864 215 W HA 0.693 5.353 4.660 -0.000 0.000 0.343 215 W C -1.352 175.206 176.519 0.065 0.000 1.109 215 W CA -0.993 56.389 57.345 0.061 0.000 1.192 215 W CB 0.811 30.308 29.460 0.061 0.000 1.426 215 W HN 0.318 nan 8.180 nan 0.000 0.529 216 T N 2.346 117.134 114.554 0.390 0.000 2.971 216 T HA 0.299 4.649 4.350 -0.000 0.000 0.304 216 T C -1.960 173.006 174.700 0.443 0.000 1.038 216 T CA -0.369 61.897 62.100 0.277 0.000 1.007 216 T CB 1.865 70.785 68.868 0.087 0.000 1.055 216 T HN 0.344 nan 8.240 nan 0.000 0.451 217 Y N 3.607 124.106 120.300 0.331 0.000 2.328 217 Y HA 0.511 5.061 4.550 -0.000 0.000 0.337 217 Y C -0.510 175.479 175.900 0.149 0.000 0.966 217 Y CA -1.139 57.101 58.100 0.234 0.000 1.136 217 Y CB 0.812 39.411 38.460 0.231 0.000 1.170 217 Y HN 0.491 nan 8.280 nan 0.000 0.470 218 N N 4.321 122.742 118.700 -0.464 0.000 2.392 218 N HA 0.671 5.411 4.740 -0.000 0.000 0.283 218 N C -0.474 174.604 175.510 -0.720 0.000 1.003 218 N CA -0.176 52.625 53.050 -0.416 0.000 0.892 218 N CB 1.955 40.339 38.487 -0.170 0.000 1.193 218 N HN 0.954 nan 8.380 nan 0.000 0.487 219 G N -0.294 108.207 108.800 -0.499 0.000 2.548 219 G HA2 0.439 4.399 3.960 -0.000 0.000 0.301 219 G HA3 0.439 4.399 3.960 -0.000 0.000 0.301 219 G C -1.833 173.022 174.900 -0.075 0.000 1.349 219 G CA -0.298 44.600 45.100 -0.336 0.000 0.792 219 G HN 0.336 nan 8.290 nan 0.000 0.481 220 V N -0.486 119.411 119.914 -0.029 0.000 2.680 220 V HA 0.760 4.879 4.120 -0.000 0.000 0.309 220 V C -0.807 175.306 176.094 0.032 0.000 1.052 220 V CA -0.569 61.667 62.300 -0.105 0.000 0.908 220 V CB 1.869 33.579 31.823 -0.188 0.000 1.001 220 V HN 0.712 nan 8.190 nan 0.000 0.431 221 V N 7.201 127.128 119.914 0.022 0.000 2.588 221 V HA 0.704 4.824 4.120 -0.000 0.000 0.304 221 V C -0.241 175.880 176.094 0.045 0.000 1.042 221 V CA -0.714 61.642 62.300 0.094 0.000 0.877 221 V CB 2.038 33.942 31.823 0.135 0.000 0.996 221 V HN 0.929 nan 8.190 nan 0.000 0.425 222 R N 1.703 122.239 120.500 0.060 0.000 2.808 222 R HA 0.574 4.914 4.340 -0.000 0.000 0.272 222 R C -0.619 175.716 176.300 0.060 0.000 0.995 222 R CA -0.759 55.371 56.100 0.049 0.000 0.917 222 R CB 2.057 32.384 30.300 0.044 0.000 1.217 222 R HN 0.639 nan 8.270 nan 0.000 0.471 223 S N 0.427 116.172 115.700 0.075 0.000 2.549 223 S HA -0.028 4.442 4.470 -0.000 0.000 0.283 223 S C 0.331 175.001 174.600 0.116 0.000 1.320 223 S CA -0.084 58.189 58.200 0.120 0.000 1.058 223 S CB 0.307 63.613 63.200 0.178 0.000 0.882 223 S HN 0.603 nan 8.310 nan 0.000 0.498 224 Y N 3.570 123.874 120.300 0.008 0.000 2.262 224 Y HA 0.179 4.729 4.550 -0.000 0.000 0.295 224 Y C 0.580 176.456 175.900 -0.039 0.000 1.121 224 Y CA 0.655 58.746 58.100 -0.014 0.000 1.144 224 Y CB 0.085 38.528 38.460 -0.028 0.000 1.043 224 Y HN 0.537 nan 8.280 nan 0.000 0.528 225 D N 1.137 121.579 120.400 0.069 0.000 2.345 225 D HA -0.010 4.630 4.640 -0.000 0.000 0.247 225 D C 0.425 176.554 176.300 -0.285 0.000 1.108 225 D CA 0.220 54.107 54.000 -0.189 0.000 0.894 225 D CB 1.201 41.803 40.800 -0.330 0.000 1.203 225 D HN 0.306 nan 8.370 nan 0.000 0.430 226 D N 0.491 120.733 120.400 -0.262 0.000 2.144 226 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 226 D C 0.475 176.643 176.300 -0.220 0.000 0.978 226 D CA 1.285 55.173 54.000 -0.188 0.000 0.833 226 D CB 0.357 41.078 40.800 -0.131 0.000 0.961 226 D HN 0.511 nan 8.370 nan 0.000 0.470 227 K N -1.391 118.778 120.400 -0.385 0.000 2.556 227 K HA 0.423 4.742 4.320 -0.000 0.000 0.274 227 K C -1.640 174.652 176.600 -0.513 0.000 0.966 227 K CA -0.886 55.224 56.287 -0.296 0.000 0.865 227 K CB 1.333 33.784 32.500 -0.082 0.000 1.444 227 K HN -0.235 nan 8.250 nan 0.000 0.433 228 Y N 0.410 120.736 120.300 0.045 0.000 2.391 228 Y HA 0.247 4.797 4.550 -0.000 0.000 0.341 228 Y C -0.703 175.211 175.900 0.023 0.000 0.965 228 Y CA -0.766 57.349 58.100 0.025 0.000 1.067 228 Y CB 1.898 40.369 38.460 0.020 0.000 1.199 228 Y HN 0.570 nan 8.280 nan 0.000 0.450 229 D N 2.426 122.905 120.400 0.133 0.000 2.389 229 D HA 0.061 4.701 4.640 -0.000 0.000 0.247 229 D C -0.963 175.352 176.300 0.025 0.000 1.128 229 D CA 0.228 54.256 54.000 0.046 0.000 0.884 229 D CB 0.728 41.530 40.800 0.004 0.000 1.194 229 D HN 0.374 nan 8.370 nan 0.000 0.441 230 F N 3.268 123.079 119.950 -0.231 0.000 2.361 230 F HA 0.296 4.822 4.527 -0.000 0.000 0.364 230 F C -0.248 175.438 175.800 -0.189 0.000 1.120 230 F CA -0.494 57.359 58.000 -0.245 0.000 1.102 230 F CB 0.289 38.955 39.000 -0.557 0.000 1.183 230 F HN 0.364 nan 8.300 nan 0.000 0.476 231 N N 3.304 121.686 118.700 -0.529 0.000 3.179 231 N HA 0.407 5.146 4.740 -0.000 0.000 0.250 231 N C -0.283 174.701 175.510 -0.876 0.000 1.507 231 N CA -0.383 52.399 53.050 -0.447 0.000 0.883 231 N CB 0.710 39.083 38.487 -0.190 0.000 1.435 231 N HN 0.347 nan 8.380 nan 0.000 0.532 232 A N -0.073 122.414 122.820 -0.555 0.000 1.978 232 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 232 A C 1.868 179.153 177.584 -0.500 0.000 1.170 232 A CA 2.386 54.118 52.037 -0.509 0.000 0.636 232 A CB -1.305 17.563 19.000 -0.220 0.000 0.810 232 A HN 0.917 nan 8.150 nan 0.000 0.448 233 S N -0.855 114.611 115.700 -0.390 0.000 2.470 233 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 233 S C 1.633 176.053 174.600 -0.300 0.000 1.006 233 S CA 1.440 59.477 58.200 -0.272 0.000 0.934 233 S CB -0.803 62.292 63.200 -0.175 0.000 0.778 233 S HN 0.739 nan 8.310 nan 0.000 0.517 234 T N -1.554 112.735 114.554 -0.441 0.000 3.060 234 T HA 0.198 4.548 4.350 -0.000 0.000 0.249 234 T C 0.362 174.892 174.700 -0.283 0.000 1.079 234 T CA -0.414 61.499 62.100 -0.311 0.000 1.013 234 T CB -0.509 68.218 68.868 -0.236 0.000 0.975 234 T HN 0.414 nan 8.240 nan 0.000 0.518 235 H N 2.258 121.173 119.070 -0.258 0.000 2.897 235 H HA 0.513 5.069 4.556 -0.000 0.000 0.347 235 H C 0.462 175.688 175.328 -0.169 0.000 1.068 235 H CA 0.008 55.916 56.048 -0.232 0.000 1.426 235 H CB 0.427 30.039 29.762 -0.250 0.000 1.410 235 H HN 0.188 nan 8.280 nan 0.000 0.597 236 R N 0.572 121.060 120.500 -0.020 0.000 2.795 236 R HA 0.530 4.870 4.340 -0.000 0.000 0.275 236 R C 0.292 176.556 176.300 -0.060 0.000 0.981 236 R CA -0.291 55.773 56.100 -0.060 0.000 0.917 236 R CB 2.536 32.776 30.300 -0.100 0.000 1.202 236 R HN 0.969 nan 8.270 nan 0.000 0.469 237 G N 0.708 109.473 108.800 -0.059 0.000 2.756 237 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.678 237 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.678 237 G C 0.867 175.740 174.900 -0.046 0.000 1.349 237 G CA -0.248 44.819 45.100 -0.056 0.000 0.847 237 G HN 0.657 nan 8.290 nan 0.000 0.548 238 I N -1.529 119.017 120.570 -0.040 0.000 2.264 238 I HA -0.083 4.086 4.170 -0.000 0.000 0.248 238 I C 2.553 178.644 176.117 -0.043 0.000 1.111 238 I CA 1.887 63.166 61.300 -0.035 0.000 1.382 238 I CB -0.531 37.454 38.000 -0.026 0.000 1.060 238 I HN 0.452 nan 8.210 nan 0.000 0.418 239 I N 1.983 122.525 120.570 -0.047 0.000 2.406 239 I HA -0.068 4.102 4.170 -0.000 0.000 0.249 239 I C 2.816 178.877 176.117 -0.093 0.000 1.122 239 I CA 1.318 62.583 61.300 -0.059 0.000 1.431 239 I CB -0.664 37.310 38.000 -0.044 0.000 1.087 239 I HN 0.289 nan 8.210 nan 0.000 0.424 240 G N 0.434 109.181 108.800 -0.089 0.000 2.442 240 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 240 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 240 G C 1.506 176.345 174.900 -0.101 0.000 1.141 240 G CA 0.677 45.702 45.100 -0.124 0.000 0.763 240 G HN 0.400 nan 8.290 nan 0.000 0.554 241 E N 0.082 120.247 120.200 -0.059 0.000 2.150 241 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 241 E C 2.651 179.216 176.600 -0.059 0.000 0.985 241 E CA 0.970 57.344 56.400 -0.043 0.000 0.814 241 E CB -0.072 29.605 29.700 -0.038 0.000 0.752 241 E HN 0.434 nan 8.360 nan 0.000 0.466 242 S N 0.403 116.058 115.700 -0.076 0.000 2.387 242 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 242 S C 1.960 176.502 174.600 -0.096 0.000 1.026 242 S CA 0.493 58.649 58.200 -0.072 0.000 0.972 242 S CB -0.088 63.072 63.200 -0.066 0.000 0.814 242 S HN 0.167 nan 8.310 nan 0.000 0.477 243 L N 0.944 122.064 121.223 -0.173 0.000 2.083 243 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 243 L C 2.764 179.529 176.870 -0.175 0.000 1.083 243 L CA 1.612 56.302 54.840 -0.251 0.000 0.752 243 L CB -1.319 40.391 42.059 -0.581 0.000 0.899 243 L HN 0.356 nan 8.230 nan 0.000 0.433 244 T N -0.602 113.904 114.554 -0.081 0.000 2.674 244 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 244 T C 2.034 176.706 174.700 -0.047 0.000 1.039 244 T CA 1.226 63.328 62.100 0.003 0.000 1.150 244 T CB -0.198 68.686 68.868 0.027 0.000 0.864 244 T HN 0.286 nan 8.240 nan 0.000 0.427 245 R N 0.504 120.976 120.500 -0.048 0.000 2.091 245 R HA -0.013 4.327 4.340 -0.000 0.000 0.238 245 R C 2.486 178.756 176.300 -0.050 0.000 1.136 245 R CA 1.159 57.228 56.100 -0.050 0.000 0.959 245 R CB -0.599 29.676 30.300 -0.042 0.000 0.856 245 R HN 0.368 nan 8.270 nan 0.000 0.437 246 L N -0.719 120.493 121.223 -0.018 0.000 2.072 246 L HA -0.032 4.307 4.340 -0.000 0.000 0.205 246 L C 2.624 179.543 176.870 0.082 0.000 1.079 246 L CA 1.243 56.123 54.840 0.067 0.000 0.752 246 L CB -0.749 41.376 42.059 0.110 0.000 0.906 246 L HN 0.333 nan 8.230 nan 0.000 0.436 247 G N -0.170 108.620 108.800 -0.016 0.000 2.469 247 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 247 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 247 G C 1.722 176.615 174.900 -0.012 0.000 1.136 247 G CA 0.894 45.934 45.100 -0.101 0.000 0.759 247 G HN 0.474 nan 8.290 nan 0.000 0.562 248 A N 0.101 122.887 122.820 -0.055 0.000 2.015 248 A HA 0.193 4.513 4.320 -0.000 0.000 0.219 248 A C 2.401 179.918 177.584 -0.112 0.000 1.163 248 A CA 1.489 53.491 52.037 -0.059 0.000 0.646 248 A CB -0.229 18.728 19.000 -0.072 0.000 0.806 248 A HN 0.411 nan 8.150 nan 0.000 0.448 249 M N -1.871 117.576 119.600 -0.255 0.000 2.334 249 M HA 0.184 4.664 4.480 -0.000 0.000 0.266 249 M C -0.600 175.298 176.300 -0.670 0.000 1.082 249 M CA 0.602 55.549 55.300 -0.588 0.000 1.141 249 M CB 0.177 32.165 32.600 -1.021 0.000 1.380 249 M HN 0.314 nan 8.290 nan 0.000 0.440 250 F N -0.541 119.461 119.950 0.087 0.000 2.522 250 F HA 0.360 4.887 4.527 -0.000 0.000 0.324 250 F C 0.508 176.393 175.800 0.141 0.000 1.077 250 F CA -1.462 56.596 58.000 0.096 0.000 0.944 250 F CB 1.078 40.116 39.000 0.064 0.000 1.175 250 F HN -0.262 nan 8.300 nan 0.000 0.468 251 S N 0.984 116.845 115.700 0.268 0.000 2.549 251 S HA 0.609 5.079 4.470 -0.000 0.000 0.283 251 S C 0.394 174.949 174.600 -0.075 0.000 1.320 251 S CA 0.080 58.345 58.200 0.109 0.000 1.058 251 S CB 0.632 63.880 63.200 0.079 0.000 0.882 251 S HN 1.046 nan 8.310 nan 0.000 0.498 252 G N 1.777 110.388 108.800 -0.316 0.000 2.488 252 G HA2 0.518 4.478 3.960 -0.000 0.000 0.301 252 G HA3 0.518 4.478 3.960 -0.000 0.000 0.301 252 G C -2.128 172.361 174.900 -0.684 0.000 1.339 252 G CA -0.900 43.668 45.100 -0.886 0.000 0.803 252 G HN 0.500 nan 8.290 nan 0.000 0.482 253 K N 0.584 120.627 120.400 -0.596 0.000 2.443 253 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 253 K C -0.686 176.040 176.600 0.211 0.000 0.933 253 K CA -0.651 55.575 56.287 -0.101 0.000 0.792 253 K CB 2.932 35.426 32.500 -0.009 0.000 1.185 253 K HN 0.575 nan 8.250 nan 0.000 0.425 254 E N 1.587 121.991 120.200 0.340 0.000 2.418 254 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 254 E C -0.727 176.102 176.600 0.381 0.000 1.070 254 E CA 0.507 57.150 56.400 0.406 0.000 0.931 254 E CB 0.338 30.184 29.700 0.244 0.000 0.954 254 E HN 0.420 nan 8.360 nan 0.000 0.439 255 Y N -1.494 118.964 120.300 0.264 0.000 2.744 255 Y HA 0.453 5.003 4.550 -0.000 0.000 0.330 255 Y C -1.104 174.917 175.900 0.200 0.000 1.263 255 Y CA -1.276 56.931 58.100 0.179 0.000 1.065 255 Y CB 1.025 39.565 38.460 0.134 0.000 1.306 255 Y HN 0.306 nan 8.280 nan 0.000 0.459 256 Q N 0.998 120.960 119.800 0.270 0.000 2.348 256 Q HA 0.718 5.058 4.340 -0.000 0.000 0.271 256 Q C -1.548 174.615 176.000 0.271 0.000 1.067 256 Q CA -0.967 54.935 55.803 0.165 0.000 0.839 256 Q CB 3.239 32.047 28.738 0.116 0.000 1.354 256 Q HN 0.636 nan 8.270 nan 0.000 0.447 257 I N 2.117 122.830 120.570 0.237 0.000 2.418 257 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 257 I C -0.651 175.615 176.117 0.247 0.000 1.008 257 I CA -0.522 60.956 61.300 0.296 0.000 1.104 257 I CB 1.183 39.409 38.000 0.378 0.000 1.264 257 I HN 0.346 nan 8.210 nan 0.000 0.438 258 L N 6.005 127.342 121.223 0.191 0.000 2.439 258 L HA 0.219 4.559 4.340 -0.000 0.000 0.269 258 L C -0.179 176.810 176.870 0.198 0.000 1.179 258 L CA -0.387 54.541 54.840 0.147 0.000 0.828 258 L CB 0.824 42.942 42.059 0.098 0.000 1.106 258 L HN 0.465 nan 8.230 nan 0.000 0.467 259 L N 5.218 126.555 121.223 0.191 0.000 2.637 259 L HA 0.424 4.763 4.340 -0.000 0.000 0.241 259 L C -2.143 174.805 176.870 0.129 0.000 1.398 259 L CA -1.594 53.366 54.840 0.199 0.000 0.895 259 L CB 0.309 42.550 42.059 0.302 0.000 1.183 259 L HN 0.274 nan 8.230 nan 0.000 0.497 260 P HA 0.519 nan 4.420 nan 0.000 0.273 260 P C 0.174 177.514 177.300 0.066 0.000 1.250 260 P CA 0.417 63.557 63.100 0.068 0.000 0.793 260 P CB 0.968 32.702 31.700 0.058 0.000 1.011 261 G N -0.198 108.632 108.800 0.050 0.000 2.592 261 G HA2 0.135 4.095 3.960 -0.000 0.000 0.684 261 G HA3 0.135 4.095 3.960 -0.000 0.000 0.684 261 G C -1.352 173.569 174.900 0.035 0.000 1.291 261 G CA -0.261 44.867 45.100 0.046 0.000 0.891 261 G HN 0.913 nan 8.290 nan 0.000 0.544 262 E N -1.359 118.855 120.200 0.024 0.000 2.390 262 E HA 0.688 5.038 4.350 -0.000 0.000 0.277 262 E C -0.266 176.327 176.600 -0.011 0.000 0.939 262 E CA -1.080 55.316 56.400 -0.006 0.000 0.769 262 E CB 2.257 31.926 29.700 -0.052 0.000 1.251 262 E HN 1.506 nan 8.360 nan 0.000 0.450 263 I N -1.250 119.306 120.570 -0.022 0.000 2.648 263 I HA 0.525 4.695 4.170 -0.000 0.000 0.304 263 I C -0.481 175.582 176.117 -0.089 0.000 1.009 263 I CA -1.085 60.220 61.300 0.008 0.000 1.114 263 I CB 1.898 39.934 38.000 0.061 0.000 1.293 263 I HN 0.474 nan 8.210 nan 0.000 0.449 264 H N 5.613 124.710 119.070 0.046 0.000 2.489 264 H HA 0.559 5.114 4.556 -0.000 0.000 0.322 264 H C -0.445 174.904 175.328 0.035 0.000 1.091 264 H CA -0.304 55.763 56.048 0.030 0.000 1.291 264 H CB 2.028 31.798 29.762 0.014 0.000 1.436 264 H HN 0.650 nan 8.280 nan 0.000 0.480 265 I N -0.335 120.309 120.570 0.124 0.000 2.740 265 I HA 0.546 4.715 4.170 -0.000 0.000 0.303 265 I C -0.909 175.251 176.117 0.072 0.000 1.044 265 I CA -1.029 60.338 61.300 0.111 0.000 1.064 265 I CB 2.249 40.338 38.000 0.149 0.000 1.249 265 I HN 0.273 nan 8.210 nan 0.000 0.433 266 K N 4.405 124.852 120.400 0.078 0.000 2.656 266 K HA 0.433 4.753 4.320 -0.000 0.000 0.241 266 K C -1.311 175.339 176.600 0.084 0.000 0.967 266 K CA -0.628 55.695 56.287 0.059 0.000 0.946 266 K CB 1.730 34.245 32.500 0.024 0.000 1.164 266 K HN 0.533 nan 8.250 nan 0.000 0.459 267 E N 0.936 121.229 120.200 0.155 0.000 2.263 267 E HA 0.558 4.907 4.350 -0.000 0.000 0.264 267 E C -0.661 175.937 176.600 -0.004 0.000 0.923 267 E CA -0.821 55.652 56.400 0.122 0.000 0.802 267 E CB 2.353 32.191 29.700 0.230 0.000 1.228 267 E HN 0.332 nan 8.360 nan 0.000 0.417 268 S N -1.052 114.466 115.700 -0.304 0.000 2.607 268 S HA 0.893 5.363 4.470 -0.000 0.000 0.273 268 S C -0.506 173.384 174.600 -1.183 0.000 1.148 268 S CA -0.317 57.400 58.200 -0.806 0.000 0.833 268 S CB 2.271 65.216 63.200 -0.426 0.000 1.130 268 S HN 0.698 nan 8.310 nan 0.000 0.470 269 G N 0.720 108.470 108.800 -1.750 0.000 2.494 269 G HA2 0.642 4.602 3.960 -0.000 0.000 0.308 269 G HA3 0.642 4.602 3.960 -0.000 0.000 0.308 269 G C -2.173 172.257 174.900 -0.783 0.000 1.263 269 G CA -0.563 43.908 45.100 -1.049 0.000 0.840 269 G HN 0.597 nan 8.290 nan 0.000 0.479 270 K N 0.048 120.353 120.400 -0.158 0.000 2.535 270 K HA 0.511 4.831 4.320 -0.000 0.000 0.250 270 K C -0.322 176.415 176.600 0.228 0.000 0.948 270 K CA -0.833 55.483 56.287 0.049 0.000 0.796 270 K CB 2.144 34.636 32.500 -0.014 0.000 1.216 270 K HN 0.597 nan 8.250 nan 0.000 0.432 271 R N 0.000 120.663 120.500 0.272 0.000 2.786 271 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 271 R CA 0.000 56.196 56.100 0.159 0.000 0.921 271 R CB 0.000 30.374 30.300 0.124 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535