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 2npq_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSX XXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NXXXXXQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFXXXX XXXXXXXXXX ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.628 176.600 0.046 0.000 1.382 4 E CA 0.000 56.419 56.400 0.031 0.000 0.976 4 E CB 0.000 29.715 29.700 0.025 0.000 0.812 5 R N 1.708 122.249 120.500 0.067 0.000 2.404 5 R HA 0.502 4.838 4.340 -0.006 0.000 0.291 5 R C -2.286 174.079 176.300 0.107 0.000 1.025 5 R CA -1.086 55.080 56.100 0.109 0.000 0.991 5 R CB 0.450 30.831 30.300 0.134 0.000 1.053 5 R HN 0.151 nan 8.270 nan 0.000 0.479 6 P HA 0.172 nan 4.420 nan 0.000 0.274 6 P C -0.951 176.419 177.300 0.116 0.000 1.246 6 P CA -0.441 62.659 63.100 0.001 0.000 0.795 6 P CB 0.752 32.318 31.700 -0.224 0.000 1.006 7 T N 1.529 116.108 114.554 0.042 0.000 2.780 7 T HA 0.391 4.737 4.350 -0.006 0.000 0.294 7 T C -0.155 174.617 174.700 0.119 0.000 0.949 7 T CA 0.149 62.334 62.100 0.142 0.000 1.074 7 T CB -0.323 68.591 68.868 0.077 0.000 0.910 7 T HN 0.075 nan 8.240 nan 0.000 0.501 8 F N 2.632 122.600 119.950 0.030 0.000 2.403 8 F HA 0.584 5.107 4.527 -0.006 0.000 0.326 8 F C 0.136 176.025 175.800 0.149 0.000 1.081 8 F CA -1.331 56.689 58.000 0.034 0.000 1.041 8 F CB 0.855 39.840 39.000 -0.025 0.000 1.234 8 F HN 0.558 nan 8.300 nan 0.000 0.503 9 Y N -0.964 119.439 120.300 0.171 0.000 2.536 9 Y HA 0.815 5.361 4.550 -0.006 0.000 0.347 9 Y C -1.020 174.976 175.900 0.160 0.000 1.000 9 Y CA -1.901 56.279 58.100 0.133 0.000 1.051 9 Y CB 1.179 39.685 38.460 0.076 0.000 1.259 9 Y HN 0.502 nan 8.280 nan 0.000 0.468 10 R N 2.298 122.919 120.500 0.201 0.000 2.604 10 R HA 0.570 4.906 4.340 -0.006 0.000 0.287 10 R C -1.056 175.345 176.300 0.167 0.000 0.970 10 R CA -0.981 55.195 56.100 0.127 0.000 0.946 10 R CB 2.188 32.567 30.300 0.132 0.000 1.127 10 R HN 0.903 nan 8.270 nan 0.000 0.473 11 Q N 0.608 120.494 119.800 0.144 0.000 2.693 11 Q HA 0.312 4.648 4.340 -0.006 0.000 0.306 11 Q C -1.589 174.502 176.000 0.152 0.000 0.969 11 Q CA -0.705 55.188 55.803 0.149 0.000 0.757 11 Q CB 2.736 31.544 28.738 0.116 0.000 1.494 11 Q HN 0.605 nan 8.270 nan 0.000 0.459 12 E N 1.388 121.655 120.200 0.111 0.000 2.409 12 E HA 0.409 4.755 4.350 -0.006 0.000 0.259 12 E C -1.854 174.780 176.600 0.056 0.000 0.932 12 E CA -0.271 56.194 56.400 0.110 0.000 0.809 12 E CB 0.910 30.663 29.700 0.088 0.000 1.341 12 E HN 0.389 nan 8.360 nan 0.000 0.405 13 L N 0.557 121.809 121.223 0.048 0.000 2.600 13 L HA 0.637 4.973 4.340 -0.006 0.000 0.257 13 L C 0.168 177.056 176.870 0.030 0.000 1.048 13 L CA -1.073 53.745 54.840 -0.037 0.000 0.869 13 L CB 0.733 42.679 42.059 -0.188 0.000 1.482 13 L HN 0.308 nan 8.230 nan 0.000 0.408 14 N N 0.784 119.494 118.700 0.016 0.000 2.725 14 N HA -0.222 4.514 4.740 -0.006 0.000 0.249 14 N C -0.106 175.480 175.510 0.128 0.000 1.103 14 N CA 1.168 54.273 53.050 0.092 0.000 0.707 14 N CB -0.512 38.088 38.487 0.189 0.000 1.043 14 N HN 0.921 nan 8.380 nan 0.000 0.553 15 K N -4.209 116.247 120.400 0.093 0.000 3.495 15 K HA -0.231 4.085 4.320 -0.006 0.000 0.315 15 K C 0.151 176.819 176.600 0.112 0.000 1.301 15 K CA 1.975 58.312 56.287 0.084 0.000 0.985 15 K CB -2.351 30.184 32.500 0.059 0.000 1.244 15 K HN 0.596 nan 8.250 nan 0.000 0.433 16 T N 0.208 114.878 114.554 0.193 0.000 2.942 16 T HA 0.693 5.039 4.350 -0.006 0.000 0.289 16 T C 0.711 175.601 174.700 0.316 0.000 1.044 16 T CA -0.984 61.243 62.100 0.213 0.000 1.023 16 T CB 2.082 71.064 68.868 0.189 0.000 1.123 16 T HN 0.090 nan 8.240 nan 0.000 0.512 17 I N 1.215 121.920 120.570 0.225 0.000 2.441 17 I HA 0.246 4.412 4.170 -0.006 0.000 0.287 17 I C -0.895 175.422 176.117 0.332 0.000 1.049 17 I CA -0.336 61.117 61.300 0.255 0.000 1.381 17 I CB 0.569 38.654 38.000 0.141 0.000 1.409 17 I HN 0.526 nan 8.210 nan 0.000 0.523 18 W N 5.234 126.596 121.300 0.103 0.000 2.471 18 W HA 0.415 5.071 4.660 -0.006 0.000 0.318 18 W C 0.026 176.570 176.519 0.041 0.000 1.034 18 W CA -0.577 56.860 57.345 0.154 0.000 1.224 18 W CB 1.068 30.593 29.460 0.109 0.000 1.335 18 W HN 0.375 nan 8.180 nan 0.000 0.452 19 E N 3.352 123.683 120.200 0.218 0.000 2.145 19 E HA 0.519 4.865 4.350 -0.006 0.000 0.262 19 E C -1.108 175.557 176.600 0.108 0.000 0.883 19 E CA -0.525 55.950 56.400 0.125 0.000 0.748 19 E CB 1.073 30.864 29.700 0.152 0.000 1.140 19 E HN 0.346 nan 8.360 nan 0.000 0.417 20 V N 1.317 121.197 119.914 -0.056 0.000 3.078 20 V HA 0.709 4.825 4.120 -0.006 0.000 0.311 20 V C -2.811 172.894 176.094 -0.648 0.000 1.138 20 V CA -2.863 59.229 62.300 -0.347 0.000 1.007 20 V CB 1.605 33.287 31.823 -0.235 0.000 1.045 20 V HN 0.502 nan 8.190 nan 0.000 0.432 21 P HA 0.151 nan 4.420 nan 0.000 0.267 21 P C 0.540 177.691 177.300 -0.250 0.000 1.200 21 P CA 0.199 62.754 63.100 -0.910 0.000 0.772 21 P CB 0.335 31.471 31.700 -0.939 0.000 0.855 22 E N 3.834 123.974 120.200 -0.100 0.000 2.347 22 E HA -0.187 4.159 4.350 -0.006 0.000 0.196 22 E C 1.473 178.045 176.600 -0.046 0.000 1.008 22 E CA 0.389 56.847 56.400 0.098 0.000 0.852 22 E CB -0.450 29.249 29.700 -0.002 0.000 0.783 22 E HN 0.456 nan 8.360 nan 0.000 0.505 23 R N 0.825 121.178 120.500 -0.246 0.000 2.170 23 R HA -0.155 4.182 4.340 -0.006 0.000 0.242 23 R C 0.020 176.117 176.300 -0.339 0.000 1.145 23 R CA 0.949 56.829 56.100 -0.367 0.000 0.984 23 R CB -0.746 29.192 30.300 -0.603 0.000 0.869 23 R HN 0.143 nan 8.270 nan 0.000 0.455 24 Y N 2.278 122.579 120.300 0.001 0.000 2.477 24 Y HA 0.292 4.839 4.550 -0.006 0.000 0.349 24 Y C 0.258 176.267 175.900 0.181 0.000 0.977 24 Y CA -0.589 57.546 58.100 0.058 0.000 1.214 24 Y CB 0.775 39.246 38.460 0.018 0.000 1.124 24 Y HN 0.014 nan 8.280 nan 0.000 0.521 25 Q N 1.954 121.933 119.800 0.298 0.000 2.351 25 Q HA 0.329 4.666 4.340 -0.006 0.000 0.273 25 Q C -0.119 176.014 176.000 0.221 0.000 1.077 25 Q CA -0.820 55.128 55.803 0.242 0.000 0.843 25 Q CB 1.702 30.537 28.738 0.161 0.000 1.367 25 Q HN 0.684 nan 8.270 nan 0.000 0.449 26 N N 0.526 119.321 118.700 0.159 0.000 2.727 26 N HA -0.192 4.544 4.740 -0.006 0.000 0.251 26 N C -0.968 174.593 175.510 0.085 0.000 1.040 26 N CA 0.338 53.447 53.050 0.097 0.000 0.712 26 N CB -1.236 37.287 38.487 0.060 0.000 0.912 26 N HN 0.358 nan 8.380 nan 0.000 0.545 27 L N 0.848 122.119 121.223 0.080 0.000 2.462 27 L HA 0.134 4.470 4.340 -0.006 0.000 0.272 27 L C 0.943 177.767 176.870 -0.077 0.000 1.166 27 L CA 0.481 55.310 54.840 -0.018 0.000 0.880 27 L CB 0.789 42.792 42.059 -0.093 0.000 1.142 27 L HN 0.362 nan 8.230 nan 0.000 0.473 28 S N 3.854 119.500 115.700 -0.090 0.000 2.561 28 S HA 0.717 5.183 4.470 -0.006 0.000 0.303 28 S C -2.736 171.784 174.600 -0.135 0.000 1.110 28 S CA -1.762 56.379 58.200 -0.099 0.000 1.034 28 S CB 1.754 64.928 63.200 -0.043 0.000 1.010 28 S HN 0.266 nan 8.310 nan 0.000 0.482 29 P HA 0.097 nan 4.420 nan 0.000 0.264 29 P C 0.084 177.349 177.300 -0.059 0.000 1.179 29 P CA -0.144 62.870 63.100 -0.143 0.000 0.763 29 P CB 0.648 32.277 31.700 -0.118 0.000 0.806 30 V N 1.395 121.292 119.914 -0.029 0.000 3.411 30 V HA 0.464 4.581 4.120 -0.006 0.000 0.287 30 V C 0.540 176.651 176.094 0.029 0.000 1.543 30 V CA 0.643 62.946 62.300 0.006 0.000 1.028 30 V CB 0.564 32.397 31.823 0.016 0.000 0.840 30 V HN 0.858 nan 8.190 nan 0.000 0.435 31 G N -0.877 107.942 108.800 0.032 0.000 2.384 31 G HA2 0.516 4.472 3.960 -0.006 0.000 0.300 31 G HA3 0.516 4.472 3.960 -0.006 0.000 0.300 31 G C -1.264 173.667 174.900 0.051 0.000 1.582 31 G CA 0.480 45.608 45.100 0.046 0.000 0.875 31 G HN 0.098 nan 8.290 nan 0.000 0.628 37 S N -1.230 114.477 115.700 0.011 0.000 2.617 37 S HA 0.800 5.266 4.470 -0.006 0.000 0.283 37 S C -0.321 174.452 174.600 0.288 0.000 1.189 37 S CA -0.719 57.578 58.200 0.162 0.000 1.036 37 S CB 1.908 65.275 63.200 0.279 0.000 1.014 37 S HN 1.006 nan 8.310 nan 0.000 0.522 38 V N 0.995 121.045 119.914 0.227 0.000 2.628 38 V HA 0.503 4.620 4.120 -0.006 0.000 0.306 38 V C -0.350 175.800 176.094 0.094 0.000 1.045 38 V CA -0.688 61.742 62.300 0.217 0.000 0.905 38 V CB 1.455 33.321 31.823 0.071 0.000 0.997 38 V HN 1.155 nan 8.190 nan 0.000 0.436 39 C N 3.295 122.607 119.300 0.020 0.000 2.455 39 C HA 0.824 5.280 4.460 -0.006 0.000 0.320 39 C C 0.761 175.723 174.990 -0.046 0.000 1.226 39 C CA -0.822 58.086 59.018 -0.183 0.000 1.569 39 C CB 1.137 28.554 27.740 -0.538 0.000 2.200 39 C HN 1.030 nan 8.230 nan 0.000 0.491 40 A N 2.390 125.192 122.820 -0.030 0.000 2.407 40 A HA 0.789 5.106 4.320 -0.006 0.000 0.248 40 A C 0.124 177.733 177.584 0.043 0.000 1.082 40 A CA 0.364 52.415 52.037 0.024 0.000 0.785 40 A CB 0.288 19.310 19.000 0.037 0.000 1.020 40 A HN 1.593 nan 8.150 nan 0.000 0.489 41 A N 0.418 123.298 122.820 0.100 0.000 2.588 41 A HA 0.696 5.012 4.320 -0.006 0.000 0.290 41 A C -1.486 176.250 177.584 0.254 0.000 1.136 41 A CA -0.445 51.693 52.037 0.168 0.000 0.681 41 A CB 0.746 19.851 19.000 0.176 0.000 1.282 41 A HN 1.437 nan 8.150 nan 0.000 0.421 42 F N 1.213 121.239 119.950 0.126 0.000 2.449 42 F HA 0.515 5.038 4.527 -0.006 0.000 0.342 42 F C -0.408 175.472 175.800 0.133 0.000 1.127 42 F CA -0.673 57.391 58.000 0.105 0.000 0.975 42 F CB 1.457 40.493 39.000 0.060 0.000 1.146 42 F HN 0.533 nan 8.300 nan 0.000 0.444 43 D N 3.972 124.179 120.400 -0.322 0.000 2.393 43 D HA 0.075 4.711 4.640 -0.006 0.000 0.232 43 D C 1.358 177.329 176.300 -0.548 0.000 1.192 43 D CA 0.208 54.028 54.000 -0.300 0.000 0.882 43 D CB 1.073 41.776 40.800 -0.162 0.000 1.038 43 D HN 0.693 nan 8.370 nan 0.000 0.499 44 T N 1.122 115.501 114.554 -0.292 0.000 2.881 44 T HA -0.198 4.149 4.350 -0.006 0.000 0.270 44 T C 1.715 176.321 174.700 -0.157 0.000 1.068 44 T CA 0.994 63.021 62.100 -0.121 0.000 1.131 44 T CB 0.017 68.900 68.868 0.026 0.000 0.871 44 T HN 0.350 nan 8.240 nan 0.000 0.479 45 K N 1.334 121.603 120.400 -0.220 0.000 2.025 45 K HA -0.090 4.226 4.320 -0.006 0.000 0.207 45 K C 2.330 178.847 176.600 -0.137 0.000 1.049 45 K CA 1.766 57.954 56.287 -0.165 0.000 0.933 45 K CB -0.216 32.172 32.500 -0.187 0.000 0.714 45 K HN 0.604 nan 8.250 nan 0.000 0.438 46 T N -3.945 110.502 114.554 -0.178 0.000 3.040 46 T HA 0.219 4.565 4.350 -0.006 0.000 0.250 46 T C 1.168 175.781 174.700 -0.146 0.000 1.058 46 T CA 0.346 62.369 62.100 -0.129 0.000 0.988 46 T CB 0.627 69.430 68.868 -0.109 0.000 0.993 46 T HN 0.350 nan 8.240 nan 0.000 0.519 47 G N 1.528 110.163 108.800 -0.275 0.000 2.153 47 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.252 47 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.252 47 G C -0.119 174.563 174.900 -0.363 0.000 0.994 47 G CA 0.362 45.279 45.100 -0.305 0.000 0.698 47 G HN 0.638 nan 8.290 nan 0.000 0.521 48 L N 0.128 121.101 121.223 -0.418 0.000 2.334 48 L HA 0.568 4.904 4.340 -0.006 0.000 0.275 48 L C 1.086 177.835 176.870 -0.202 0.000 1.036 48 L CA -1.203 53.530 54.840 -0.177 0.000 0.807 48 L CB 1.084 43.097 42.059 -0.078 0.000 1.231 48 L HN 0.160 nan 8.230 nan 0.000 0.438 49 R N 2.312 122.845 120.500 0.055 0.000 2.298 49 R HA 0.500 4.836 4.340 -0.006 0.000 0.310 49 R C -0.677 175.683 176.300 0.099 0.000 1.068 49 R CA -0.539 55.647 56.100 0.144 0.000 0.957 49 R CB 0.743 31.166 30.300 0.204 0.000 1.003 49 R HN 0.465 nan 8.270 nan 0.000 0.454 50 V N -1.397 118.568 119.914 0.085 0.000 3.040 50 V HA 0.871 4.987 4.120 -0.006 0.000 0.312 50 V C -0.361 175.760 176.094 0.046 0.000 1.115 50 V CA -1.305 61.022 62.300 0.045 0.000 0.998 50 V CB 1.973 33.809 31.823 0.023 0.000 1.042 50 V HN 0.851 nan 8.190 nan 0.000 0.433 51 A N 2.448 125.281 122.820 0.023 0.000 2.276 51 A HA 0.796 5.112 4.320 -0.006 0.000 0.316 51 A C -0.447 177.133 177.584 -0.006 0.000 1.229 51 A CA -0.587 51.462 52.037 0.019 0.000 0.851 51 A CB 1.037 20.048 19.000 0.019 0.000 1.165 51 A HN 1.360 nan 8.150 nan 0.000 0.513 52 V N 3.646 123.586 119.914 0.044 0.000 2.328 52 V HA 0.328 4.444 4.120 -0.006 0.000 0.278 52 V C 0.233 176.471 176.094 0.240 0.000 1.021 52 V CA -0.530 61.830 62.300 0.100 0.000 0.838 52 V CB 1.088 33.020 31.823 0.183 0.000 0.999 52 V HN 0.888 nan 8.190 nan 0.000 0.447 53 K N 4.801 125.241 120.400 0.065 0.000 2.240 53 K HA 0.428 4.744 4.320 -0.006 0.000 0.271 53 K C -0.322 176.151 176.600 -0.212 0.000 1.018 53 K CA -0.664 55.624 56.287 0.000 0.000 0.874 53 K CB 1.013 33.454 32.500 -0.098 0.000 1.098 53 K HN 0.611 nan 8.250 nan 0.000 0.458 54 K N 6.747 126.888 120.400 -0.433 0.000 2.264 54 K HA 0.214 4.531 4.320 -0.006 0.000 0.277 54 K C -0.409 175.815 176.600 -0.627 0.000 1.067 54 K CA -0.544 55.172 56.287 -0.952 0.000 0.900 54 K CB 0.582 32.133 32.500 -1.581 0.000 1.124 54 K HN 0.634 nan 8.250 nan 0.000 0.469 55 L N 2.847 123.719 121.223 -0.585 0.000 2.490 55 L HA 0.023 4.360 4.340 -0.006 0.000 0.274 55 L C 0.692 177.315 176.870 -0.413 0.000 1.201 55 L CA 0.033 54.619 54.840 -0.425 0.000 0.869 55 L CB 1.055 42.863 42.059 -0.418 0.000 1.123 55 L HN 0.650 nan 8.230 nan 0.000 0.484 56 S N 4.131 119.651 115.700 -0.300 0.000 2.499 56 S HA 0.318 4.784 4.470 -0.006 0.000 0.279 56 S C 0.423 174.858 174.600 -0.275 0.000 1.219 56 S CA -0.609 57.437 58.200 -0.257 0.000 1.062 56 S CB 0.387 63.487 63.200 -0.168 0.000 0.978 56 S HN 0.684 nan 8.310 nan 0.000 0.489 57 R N 2.283 122.604 120.500 -0.299 0.000 3.322 57 R HA -0.098 4.238 4.340 -0.006 0.000 0.253 57 R C -1.934 174.107 176.300 -0.431 0.000 0.987 57 R CA 0.668 56.558 56.100 -0.350 0.000 0.666 57 R CB -1.876 28.185 30.300 -0.399 0.000 1.072 57 R HN 0.626 nan 8.270 nan 0.000 0.447 58 P HA -0.148 nan 4.420 nan 0.000 0.222 58 P C 0.309 177.042 177.300 -0.945 0.000 1.147 58 P CA 1.368 63.982 63.100 -0.811 0.000 0.790 58 P CB 0.125 31.125 31.700 -1.168 0.000 0.780 59 F N -1.083 118.775 119.950 -0.153 0.000 2.835 59 F HA 0.358 4.881 4.527 -0.006 0.000 0.342 59 F C 2.083 177.828 175.800 -0.091 0.000 1.202 59 F CA -0.660 57.288 58.000 -0.086 0.000 1.240 59 F CB -0.578 38.358 39.000 -0.107 0.000 1.005 59 F HN -0.174 nan 8.300 nan 0.000 0.507 60 Q N 1.288 121.016 119.800 -0.119 0.000 2.170 60 Q HA -0.062 4.274 4.340 -0.006 0.000 0.203 60 Q C 0.699 176.704 176.000 0.009 0.000 0.976 60 Q CA 1.388 57.090 55.803 -0.169 0.000 0.858 60 Q CB 0.374 28.792 28.738 -0.532 0.000 0.907 60 Q HN 0.431 nan 8.270 nan 0.000 0.433 61 S N -2.864 112.928 115.700 0.154 0.000 2.656 61 S HA 0.301 4.767 4.470 -0.006 0.000 0.273 61 S C 0.592 175.317 174.600 0.208 0.000 1.168 61 S CA -0.791 57.531 58.200 0.203 0.000 0.817 61 S CB 0.015 63.384 63.200 0.282 0.000 1.146 61 S HN 0.180 nan 8.310 nan 0.000 0.475 62 I N 0.828 121.502 120.570 0.174 0.000 2.163 62 I HA -0.141 4.026 4.170 -0.006 0.000 0.243 62 I C 2.152 178.325 176.117 0.093 0.000 1.085 62 I CA 1.495 62.918 61.300 0.205 0.000 1.347 62 I CB -0.400 37.723 38.000 0.206 0.000 1.044 62 I HN 0.597 nan 8.210 nan 0.000 0.408 63 I N -0.143 120.442 120.570 0.024 0.000 2.226 63 I HA -0.314 3.852 4.170 -0.006 0.000 0.245 63 I C 2.473 178.499 176.117 -0.151 0.000 1.100 63 I CA 1.589 62.828 61.300 -0.102 0.000 1.374 63 I CB -0.495 37.419 38.000 -0.144 0.000 1.057 63 I HN 0.242 nan 8.210 nan 0.000 0.413 64 H N 0.251 119.281 119.070 -0.067 0.000 2.353 64 H HA -0.101 4.451 4.556 -0.006 0.000 0.300 64 H C 2.304 177.556 175.328 -0.127 0.000 1.090 64 H CA 1.582 57.566 56.048 -0.107 0.000 1.327 64 H CB -0.201 29.495 29.762 -0.110 0.000 1.383 64 H HN 0.342 nan 8.280 nan 0.000 0.508 65 A N 0.942 123.827 122.820 0.109 0.000 1.877 65 A HA -0.217 4.099 4.320 -0.006 0.000 0.216 65 A C 2.150 179.706 177.584 -0.047 0.000 1.186 65 A CA 1.800 53.949 52.037 0.187 0.000 0.620 65 A CB -0.460 18.792 19.000 0.420 0.000 0.822 65 A HN 0.363 nan 8.150 nan 0.000 0.443 66 K N -0.489 119.655 120.400 -0.427 0.000 2.097 66 K HA -0.158 4.158 4.320 -0.006 0.000 0.206 66 K C 2.339 178.743 176.600 -0.326 0.000 1.049 66 K CA 1.392 57.159 56.287 -0.867 0.000 0.933 66 K CB -0.179 31.674 32.500 -1.078 0.000 0.717 66 K HN 0.454 nan 8.250 nan 0.000 0.442 67 R N 0.012 120.393 120.500 -0.198 0.000 2.081 67 R HA -0.109 4.227 4.340 -0.006 0.000 0.235 67 R C 1.763 178.006 176.300 -0.094 0.000 1.131 67 R CA 1.939 57.969 56.100 -0.118 0.000 0.960 67 R CB -0.323 29.901 30.300 -0.127 0.000 0.856 67 R HN 0.171 nan 8.270 nan 0.000 0.436 68 T N 0.307 114.801 114.554 -0.100 0.000 2.674 68 T HA -0.203 4.143 4.350 -0.006 0.000 0.265 68 T C 1.373 176.078 174.700 0.008 0.000 1.039 68 T CA 1.635 63.675 62.100 -0.100 0.000 1.150 68 T CB -0.540 68.193 68.868 -0.224 0.000 0.864 68 T HN 0.355 nan 8.240 nan 0.000 0.427 69 Y N 2.296 122.557 120.300 -0.065 0.000 2.081 69 Y HA -0.209 4.337 4.550 -0.007 0.000 0.280 69 Y C 2.701 178.477 175.900 -0.207 0.000 1.163 69 Y CA 1.776 59.821 58.100 -0.092 0.000 1.135 69 Y CB -0.394 38.006 38.460 -0.099 0.000 0.970 69 Y HN -0.008 nan 8.280 nan 0.000 0.498 70 R N 0.391 120.768 120.500 -0.203 0.000 2.112 70 R HA -0.282 4.054 4.340 -0.006 0.000 0.242 70 R C 2.390 178.637 176.300 -0.088 0.000 1.137 70 R CA 2.294 58.330 56.100 -0.106 0.000 0.944 70 R CB -0.572 29.814 30.300 0.143 0.000 0.857 70 R HN 0.589 nan 8.270 nan 0.000 0.435 71 E N -0.048 120.101 120.200 -0.084 0.000 2.077 71 E HA -0.216 4.131 4.350 -0.006 0.000 0.193 71 E C 2.041 178.583 176.600 -0.096 0.000 0.989 71 E CA 1.240 57.591 56.400 -0.082 0.000 0.800 71 E CB -0.067 29.573 29.700 -0.099 0.000 0.746 71 E HN 0.279 nan 8.360 nan 0.000 0.452 72 L N 1.182 122.333 121.223 -0.120 0.000 2.056 72 L HA -0.127 4.209 4.340 -0.006 0.000 0.207 72 L C 2.290 179.093 176.870 -0.112 0.000 1.078 72 L CA 1.530 56.307 54.840 -0.106 0.000 0.749 72 L CB -0.328 41.694 42.059 -0.062 0.000 0.901 72 L HN -0.002 nan 8.230 nan 0.000 0.433 73 R N -0.456 119.902 120.500 -0.236 0.000 2.081 73 R HA -0.117 4.220 4.340 -0.006 0.000 0.235 73 R C 2.322 178.667 176.300 0.075 0.000 1.131 73 R CA 1.626 57.642 56.100 -0.140 0.000 0.960 73 R CB -1.111 28.976 30.300 -0.355 0.000 0.856 73 R HN 0.398 nan 8.270 nan 0.000 0.436 74 L N 0.566 121.810 121.223 0.034 0.000 1.970 74 L HA -0.197 4.139 4.340 -0.006 0.000 0.212 74 L C 2.511 179.360 176.870 -0.036 0.000 1.071 74 L CA 1.350 56.154 54.840 -0.060 0.000 0.751 74 L CB -0.432 41.599 42.059 -0.047 0.000 0.889 74 L HN 0.126 nan 8.230 nan 0.000 0.432 75 L N -0.701 120.511 121.223 -0.018 0.000 2.079 75 L HA -0.265 4.071 4.340 -0.006 0.000 0.210 75 L C 2.557 179.464 176.870 0.062 0.000 1.081 75 L CA 1.365 56.208 54.840 0.004 0.000 0.752 75 L CB -0.459 41.581 42.059 -0.031 0.000 0.896 75 L HN 0.225 nan 8.230 nan 0.000 0.433 76 K N -1.179 119.276 120.400 0.091 0.000 2.209 76 K HA -0.217 4.099 4.320 -0.006 0.000 0.204 76 K C 2.014 178.720 176.600 0.177 0.000 1.048 76 K CA 1.162 57.554 56.287 0.177 0.000 0.940 76 K CB -0.145 32.472 32.500 0.196 0.000 0.729 76 K HN 0.286 nan 8.250 nan 0.000 0.451 77 H N -0.205 118.893 119.070 0.047 0.000 2.470 77 H HA 0.106 4.659 4.556 -0.006 0.000 0.289 77 H C 0.116 175.494 175.328 0.082 0.000 1.033 77 H CA 0.583 56.655 56.048 0.039 0.000 1.331 77 H CB 0.331 30.014 29.762 -0.131 0.000 1.414 77 H HN -0.097 nan 8.280 nan 0.000 0.545 78 M N 1.806 121.466 119.600 0.099 0.000 2.156 78 M HA 0.151 4.627 4.480 -0.006 0.000 0.345 78 M C -0.637 175.703 176.300 0.067 0.000 1.398 78 M CA 0.575 55.964 55.300 0.148 0.000 1.148 78 M CB 0.476 33.143 32.600 0.111 0.000 1.663 78 M HN 0.145 nan 8.290 nan 0.000 0.464 79 K N 3.141 123.561 120.400 0.034 0.000 2.827 79 K HA 0.321 4.637 4.320 -0.006 0.000 0.186 79 K C -0.949 175.492 176.600 -0.266 0.000 1.093 79 K CA -0.358 55.891 56.287 -0.065 0.000 0.993 79 K CB 1.263 33.754 32.500 -0.015 0.000 1.199 79 K HN 0.574 nan 8.250 nan 0.000 0.598 80 H N 0.851 119.654 119.070 -0.444 0.000 3.085 80 H HA 0.100 4.652 4.556 -0.006 0.000 0.356 80 H C -0.041 175.104 175.328 -0.305 0.000 1.178 80 H CA -0.299 55.408 56.048 -0.569 0.000 1.214 80 H CB 1.612 30.652 29.762 -1.202 0.000 1.881 80 H HN 0.383 nan 8.280 nan 0.000 0.538 81 E N 2.129 122.026 120.200 -0.505 0.000 2.209 81 E HA -0.161 4.186 4.350 -0.006 0.000 0.196 81 E C 0.244 176.791 176.600 -0.088 0.000 0.993 81 E CA 1.473 57.719 56.400 -0.257 0.000 0.819 81 E CB 0.139 29.657 29.700 -0.304 0.000 0.745 81 E HN 0.499 nan 8.360 nan 0.000 0.477 82 N N -0.293 118.479 118.700 0.119 0.000 2.273 82 N HA 0.119 4.855 4.740 -0.006 0.000 0.231 82 N C -1.415 174.100 175.510 0.008 0.000 1.134 82 N CA -0.216 52.862 53.050 0.046 0.000 0.856 82 N CB 1.339 39.838 38.487 0.021 0.000 1.068 82 N HN -0.159 nan 8.380 nan 0.000 0.510 83 V N 0.975 120.902 119.914 0.022 0.000 2.760 83 V HA 0.313 4.430 4.120 -0.006 0.000 0.309 83 V C -0.228 175.874 176.094 0.013 0.000 1.077 83 V CA -1.104 61.192 62.300 -0.008 0.000 0.910 83 V CB 2.283 34.085 31.823 -0.035 0.000 1.008 83 V HN 0.022 nan 8.190 nan 0.000 0.424 84 I N 3.319 123.908 120.570 0.033 0.000 2.710 84 I HA 0.519 4.685 4.170 -0.006 0.000 0.286 84 I C 0.808 176.956 176.117 0.052 0.000 1.181 84 I CA 1.272 62.604 61.300 0.052 0.000 1.430 84 I CB 0.654 38.687 38.000 0.055 0.000 1.367 84 I HN 0.799 nan 8.210 nan 0.000 0.577 85 G N 6.290 115.135 108.800 0.075 0.000 2.816 85 G HA2 0.568 4.524 3.960 -0.006 0.000 0.288 85 G HA3 0.568 4.524 3.960 -0.006 0.000 0.288 85 G C -1.735 173.208 174.900 0.071 0.000 1.334 85 G CA -0.821 44.323 45.100 0.074 0.000 0.978 85 G HN 0.577 nan 8.290 nan 0.000 0.493 86 L N 0.600 121.877 121.223 0.090 0.000 2.272 86 L HA 0.475 4.811 4.340 -0.006 0.000 0.289 86 L C 0.908 177.866 176.870 0.147 0.000 1.032 86 L CA -0.421 54.452 54.840 0.055 0.000 0.810 86 L CB 1.110 43.187 42.059 0.029 0.000 1.205 86 L HN 0.522 nan 8.230 nan 0.000 0.422 87 L N 2.515 123.769 121.223 0.052 0.000 2.162 87 L HA 0.230 4.567 4.340 -0.006 0.000 0.205 87 L C -0.047 176.955 176.870 0.220 0.000 1.086 87 L CA 0.529 55.430 54.840 0.101 0.000 0.778 87 L CB 0.018 42.049 42.059 -0.046 0.000 0.928 87 L HN 0.634 nan 8.230 nan 0.000 0.446 88 D N -1.834 118.556 120.400 -0.017 0.000 2.663 88 D HA 0.374 5.010 4.640 -0.006 0.000 0.233 88 D C -1.664 174.387 176.300 -0.416 0.000 1.240 88 D CA -0.192 53.739 54.000 -0.115 0.000 0.774 88 D CB 2.686 43.630 40.800 0.241 0.000 1.443 88 D HN -0.274 nan 8.370 nan 0.000 0.441 89 V N 3.261 122.861 119.914 -0.524 0.000 2.760 89 V HA 0.912 5.029 4.120 -0.006 0.000 0.309 89 V C -1.614 174.485 176.094 0.007 0.000 1.077 89 V CA -0.480 61.618 62.300 -0.338 0.000 0.910 89 V CB 1.204 32.771 31.823 -0.426 0.000 1.008 89 V HN 0.513 nan 8.190 nan 0.000 0.424 90 F N 2.537 122.527 119.950 0.067 0.000 2.662 90 F HA 0.899 5.423 4.527 -0.006 0.000 0.312 90 F C -0.654 175.347 175.800 0.334 0.000 1.113 90 F CA -0.665 57.450 58.000 0.192 0.000 0.951 90 F CB 1.798 40.922 39.000 0.208 0.000 1.344 90 F HN 0.559 nan 8.300 nan 0.000 0.462 91 T N 1.194 116.115 114.554 0.613 0.000 2.893 91 T HA 0.502 4.848 4.350 -0.006 0.000 0.293 91 T C -2.230 172.711 174.700 0.401 0.000 1.027 91 T CA -2.018 60.429 62.100 0.580 0.000 0.988 91 T CB 1.854 71.085 68.868 0.606 0.000 1.043 91 T HN 0.541 nan 8.240 nan 0.000 0.461 92 P HA 0.165 nan 4.420 nan 0.000 0.226 92 P C 0.347 177.521 177.300 -0.210 0.000 1.153 92 P CA 0.123 62.941 63.100 -0.470 0.000 0.777 92 P CB -0.252 31.263 31.700 -0.308 0.000 0.794 93 A N 0.736 123.595 122.820 0.065 0.000 2.511 93 A HA 0.043 4.359 4.320 -0.006 0.000 0.242 93 A C 1.302 178.940 177.584 0.091 0.000 1.069 93 A CA -0.003 52.098 52.037 0.107 0.000 0.763 93 A CB -0.095 19.063 19.000 0.264 0.000 1.001 93 A HN 0.043 nan 8.150 nan 0.000 0.498 94 R N 0.688 121.216 120.500 0.046 0.000 2.276 94 R HA 0.089 4.425 4.340 -0.006 0.000 0.196 94 R C 0.440 176.792 176.300 0.087 0.000 0.961 94 R CA 0.973 57.108 56.100 0.059 0.000 1.024 94 R CB 0.060 30.374 30.300 0.024 0.000 0.940 94 R HN 0.872 nan 8.270 nan 0.000 0.480 95 S N -1.801 113.925 115.700 0.044 0.000 2.625 95 S HA 0.150 4.616 4.470 -0.006 0.000 0.271 95 S C 0.266 174.648 174.600 -0.363 0.000 1.161 95 S CA -0.949 57.218 58.200 -0.055 0.000 0.820 95 S CB 1.038 64.207 63.200 -0.052 0.000 1.137 95 S HN -0.024 nan 8.310 nan 0.000 0.470 96 L N 1.468 122.298 121.223 -0.654 0.000 2.046 96 L HA 0.096 4.433 4.340 -0.006 0.000 0.208 96 L C 2.177 178.860 176.870 -0.311 0.000 1.077 96 L CA 2.206 56.552 54.840 -0.822 0.000 0.747 96 L CB -1.283 40.399 42.059 -0.629 0.000 0.896 96 L HN 0.893 nan 8.230 nan 0.000 0.432 97 E N -0.311 119.772 120.200 -0.194 0.000 2.160 97 E HA -0.228 4.118 4.350 -0.006 0.000 0.195 97 E C 2.007 178.563 176.600 -0.075 0.000 0.991 97 E CA 1.491 57.825 56.400 -0.111 0.000 0.810 97 E CB -0.154 29.499 29.700 -0.079 0.000 0.742 97 E HN 0.596 nan 8.360 nan 0.000 0.466 98 E N -0.513 119.652 120.200 -0.058 0.000 2.478 98 E HA -0.004 4.342 4.350 -0.006 0.000 0.194 98 E C -0.388 176.245 176.600 0.055 0.000 1.045 98 E CA -0.350 56.045 56.400 -0.008 0.000 0.868 98 E CB 0.152 29.855 29.700 0.006 0.000 0.885 98 E HN 0.101 nan 8.360 nan 0.000 0.505 99 F N 1.615 121.468 119.950 -0.162 0.000 2.490 99 F HA 0.111 4.634 4.527 -0.006 0.000 0.357 99 F C 0.614 176.389 175.800 -0.041 0.000 1.166 99 F CA 0.086 58.021 58.000 -0.108 0.000 1.116 99 F CB 0.060 38.903 39.000 -0.263 0.000 1.171 99 F HN -0.103 nan 8.300 nan 0.000 0.576 100 N N 3.182 121.758 118.700 -0.206 0.000 2.211 100 N HA 0.050 4.786 4.740 -0.006 0.000 0.216 100 N C -0.955 174.434 175.510 -0.202 0.000 1.240 100 N CA 0.080 53.011 53.050 -0.198 0.000 0.895 100 N CB 0.603 39.036 38.487 -0.089 0.000 1.102 100 N HN 0.507 nan 8.380 nan 0.000 0.498 101 D N -0.155 120.137 120.400 -0.179 0.000 2.575 101 D HA 0.528 5.164 4.640 -0.006 0.000 0.236 101 D C -0.875 175.372 176.300 -0.089 0.000 1.075 101 D CA -0.398 53.478 54.000 -0.207 0.000 0.860 101 D CB 3.019 43.714 40.800 -0.175 0.000 1.475 101 D HN -0.317 nan 8.370 nan 0.000 0.474 102 V N 1.813 121.550 119.914 -0.294 0.000 2.638 102 V HA 0.475 4.591 4.120 -0.006 0.000 0.306 102 V C -1.383 174.412 176.094 -0.498 0.000 1.052 102 V CA -0.733 61.467 62.300 -0.167 0.000 0.885 102 V CB 1.165 32.918 31.823 -0.116 0.000 0.999 102 V HN 0.497 nan 8.190 nan 0.000 0.424 103 Y N 4.130 124.139 120.300 -0.485 0.000 2.425 103 Y HA 0.725 5.272 4.550 -0.006 0.000 0.344 103 Y C -0.237 175.255 175.900 -0.681 0.000 0.969 103 Y CA -0.831 56.837 58.100 -0.721 0.000 1.052 103 Y CB 1.947 39.641 38.460 -1.276 0.000 1.215 103 Y HN 0.397 nan 8.280 nan 0.000 0.451 104 L N 3.934 124.963 121.223 -0.323 0.000 2.341 104 L HA 0.751 5.087 4.340 -0.006 0.000 0.278 104 L C -1.062 175.684 176.870 -0.207 0.000 1.005 104 L CA -1.139 53.541 54.840 -0.265 0.000 0.818 104 L CB 1.760 43.693 42.059 -0.210 0.000 1.259 104 L HN 0.325 nan 8.230 nan 0.000 0.418 105 V N 1.481 121.282 119.914 -0.188 0.000 2.448 105 V HA 0.635 4.751 4.120 -0.006 0.000 0.295 105 V C 0.167 176.200 176.094 -0.102 0.000 1.025 105 V CA -0.407 61.810 62.300 -0.139 0.000 0.859 105 V CB 1.795 33.540 31.823 -0.130 0.000 0.988 105 V HN 0.931 nan 8.190 nan 0.000 0.431 106 T N 0.273 114.780 114.554 -0.079 0.000 2.864 106 T HA 0.512 4.858 4.350 -0.006 0.000 0.289 106 T C -0.271 174.398 174.700 -0.051 0.000 1.082 106 T CA -0.802 61.264 62.100 -0.055 0.000 1.009 106 T CB 1.371 70.231 68.868 -0.013 0.000 1.234 106 T HN 0.550 nan 8.240 nan 0.000 0.526 107 H N 0.360 119.444 119.070 0.023 0.000 3.038 107 H HA 0.131 4.683 4.556 -0.006 0.000 0.338 107 H C -0.202 175.145 175.328 0.032 0.000 1.041 107 H CA -0.046 56.019 56.048 0.029 0.000 1.394 107 H CB 0.609 30.386 29.762 0.026 0.000 1.357 107 H HN 0.438 nan 8.280 nan 0.000 0.600 108 L N 4.642 125.965 121.223 0.167 0.000 2.283 108 L HA 0.184 4.520 4.340 -0.006 0.000 0.287 108 L C -0.306 176.636 176.870 0.120 0.000 1.073 108 L CA -0.091 54.820 54.840 0.120 0.000 0.822 108 L CB 0.253 42.377 42.059 0.108 0.000 1.186 108 L HN 0.457 nan 8.230 nan 0.000 0.436 109 M N 3.326 122.988 119.600 0.103 0.000 2.318 109 M HA 0.421 4.897 4.480 -0.006 0.000 0.347 109 M C 1.226 177.570 176.300 0.073 0.000 1.175 109 M CA 0.316 55.665 55.300 0.081 0.000 1.075 109 M CB 1.862 34.504 32.600 0.069 0.000 1.614 109 M HN 0.634 nan 8.290 nan 0.000 0.456 110 G N 1.705 110.541 108.800 0.060 0.000 2.408 110 G HA2 0.381 4.337 3.960 -0.006 0.000 0.215 110 G HA3 0.381 4.337 3.960 -0.006 0.000 0.215 110 G C 0.183 175.112 174.900 0.048 0.000 1.156 110 G CA 0.675 45.808 45.100 0.055 0.000 0.793 110 G HN 0.816 nan 8.290 nan 0.000 0.535 111 A N -0.293 122.551 122.820 0.041 0.000 2.569 111 A HA 0.666 4.982 4.320 -0.006 0.000 0.290 111 A C -1.404 176.190 177.584 0.016 0.000 1.136 111 A CA -0.195 51.859 52.037 0.029 0.000 0.710 111 A CB 1.496 20.513 19.000 0.028 0.000 1.303 111 A HN 0.255 nan 8.150 nan 0.000 0.413 112 D N -1.195 119.202 120.400 -0.005 0.000 2.654 112 D HA 0.505 5.142 4.640 -0.006 0.000 0.255 112 D C 0.116 176.390 176.300 -0.043 0.000 1.101 112 D CA -0.565 53.412 54.000 -0.038 0.000 1.116 112 D CB 0.331 41.084 40.800 -0.078 0.000 1.348 112 D HN 0.134 nan 8.370 nan 0.000 0.609 113 L N -0.092 121.087 121.223 -0.073 0.000 2.554 113 L HA 0.256 4.592 4.340 -0.006 0.000 0.226 113 L C 0.688 177.532 176.870 -0.044 0.000 1.137 113 L CA 0.561 55.364 54.840 -0.062 0.000 0.863 113 L CB -1.744 40.258 42.059 -0.095 0.000 0.985 113 L HN 0.471 nan 8.230 nan 0.000 0.451 121 K N 1.921 122.343 120.400 0.038 0.000 2.185 121 K HA 0.477 4.794 4.320 -0.006 0.000 0.271 121 K C 0.064 176.705 176.600 0.069 0.000 1.013 121 K CA -0.271 56.047 56.287 0.051 0.000 0.943 121 K CB 0.743 33.270 32.500 0.046 0.000 0.998 121 K HN 0.411 nan 8.250 nan 0.000 0.468 122 L N 2.467 123.749 121.223 0.097 0.000 2.439 122 L HA 0.093 4.429 4.340 -0.006 0.000 0.269 122 L C 0.966 177.917 176.870 0.136 0.000 1.179 122 L CA -0.361 54.569 54.840 0.150 0.000 0.828 122 L CB 0.424 42.611 42.059 0.212 0.000 1.106 122 L HN 0.795 nan 8.230 nan 0.000 0.467 123 T N -2.491 112.149 114.554 0.144 0.000 2.856 123 T HA -0.028 4.318 4.350 -0.006 0.000 0.306 123 T C 0.778 175.578 174.700 0.166 0.000 1.062 123 T CA -0.483 61.692 62.100 0.126 0.000 1.083 123 T CB 1.065 69.990 68.868 0.096 0.000 0.984 123 T HN 0.689 nan 8.240 nan 0.000 0.542 124 D N 0.552 121.037 120.400 0.141 0.000 2.133 124 D HA -0.148 4.489 4.640 -0.006 0.000 0.195 124 D C 1.507 177.904 176.300 0.161 0.000 0.997 124 D CA 1.416 55.517 54.000 0.168 0.000 0.840 124 D CB -0.204 40.691 40.800 0.157 0.000 0.947 124 D HN 0.628 nan 8.370 nan 0.000 0.452 125 D N -1.390 119.098 120.400 0.147 0.000 2.144 125 D HA -0.164 4.472 4.640 -0.006 0.000 0.199 125 D C 1.730 178.206 176.300 0.294 0.000 0.984 125 D CA 0.935 55.041 54.000 0.176 0.000 0.834 125 D CB -0.257 40.621 40.800 0.131 0.000 0.955 125 D HN 0.403 nan 8.370 nan 0.000 0.465 126 H N 0.050 119.210 119.070 0.150 0.000 2.372 126 H HA 0.043 4.595 4.556 -0.006 0.000 0.301 126 H C 2.024 177.458 175.328 0.176 0.000 1.065 126 H CA 0.807 56.960 56.048 0.174 0.000 1.364 126 H CB -0.187 29.650 29.762 0.125 0.000 1.406 126 H HN -0.126 nan 8.280 nan 0.000 0.521 127 V N 0.754 120.766 119.914 0.162 0.000 2.332 127 V HA -0.296 3.820 4.120 -0.006 0.000 0.248 127 V C 2.315 178.504 176.094 0.158 0.000 1.055 127 V CA 2.123 64.492 62.300 0.115 0.000 1.038 127 V CB -0.566 31.365 31.823 0.179 0.000 0.651 127 V HN 0.490 nan 8.190 nan 0.000 0.450 128 Q N -1.137 118.746 119.800 0.138 0.000 2.077 128 Q HA -0.262 4.075 4.340 -0.006 0.000 0.206 128 Q C 2.184 178.328 176.000 0.240 0.000 0.989 128 Q CA 2.305 58.160 55.803 0.087 0.000 0.853 128 Q CB -0.321 28.388 28.738 -0.048 0.000 0.907 128 Q HN 0.647 nan 8.270 nan 0.000 0.418 129 F N 0.876 120.728 119.950 -0.164 0.000 2.146 129 F HA -0.135 4.389 4.527 -0.006 0.000 0.298 129 F C 1.695 177.333 175.800 -0.271 0.000 1.096 129 F CA 1.154 58.816 58.000 -0.563 0.000 1.275 129 F CB -0.226 38.494 39.000 -0.468 0.000 1.008 129 F HN -0.027 nan 8.300 nan 0.000 0.480 130 L N -0.401 120.648 121.223 -0.290 0.000 2.027 130 L HA -0.226 4.110 4.340 -0.006 0.000 0.206 130 L C 2.426 179.155 176.870 -0.234 0.000 1.074 130 L CA 0.719 55.342 54.840 -0.362 0.000 0.745 130 L CB -0.682 41.206 42.059 -0.285 0.000 0.898 130 L HN 0.078 nan 8.230 nan 0.000 0.433 131 I N -1.028 119.514 120.570 -0.046 0.000 2.394 131 I HA -0.287 3.880 4.170 -0.006 0.000 0.251 131 I C 2.490 178.495 176.117 -0.187 0.000 1.136 131 I CA 1.440 62.748 61.300 0.014 0.000 1.425 131 I CB -1.149 37.024 38.000 0.289 0.000 1.079 131 I HN 0.262 nan 8.210 nan 0.000 0.425 132 Y N 2.269 122.348 120.300 -0.368 0.000 2.128 132 Y HA -0.277 4.269 4.550 -0.006 0.000 0.284 132 Y C 2.702 178.324 175.900 -0.463 0.000 1.154 132 Y CA 1.926 59.608 58.100 -0.698 0.000 1.149 132 Y CB -0.301 37.895 38.460 -0.441 0.000 0.976 132 Y HN 0.224 nan 8.280 nan 0.000 0.505 133 Q N -0.111 119.393 119.800 -0.493 0.000 2.079 133 Q HA -0.129 4.207 4.340 -0.006 0.000 0.200 133 Q C 2.344 178.103 176.000 -0.401 0.000 0.974 133 Q CA 1.864 57.378 55.803 -0.483 0.000 0.840 133 Q CB -0.153 28.291 28.738 -0.490 0.000 0.898 133 Q HN 0.556 nan 8.270 nan 0.000 0.430 134 I N 0.758 121.119 120.570 -0.348 0.000 2.118 134 I HA -0.342 3.824 4.170 -0.006 0.000 0.241 134 I C 2.179 178.109 176.117 -0.312 0.000 1.070 134 I CA 1.353 62.483 61.300 -0.283 0.000 1.327 134 I CB -0.359 37.508 38.000 -0.222 0.000 1.034 134 I HN 0.216 nan 8.210 nan 0.000 0.405 135 L N 0.023 121.025 121.223 -0.368 0.000 2.083 135 L HA -0.209 4.127 4.340 -0.006 0.000 0.209 135 L C 2.765 179.406 176.870 -0.382 0.000 1.083 135 L CA 1.206 55.829 54.840 -0.361 0.000 0.752 135 L CB -0.563 41.255 42.059 -0.402 0.000 0.899 135 L HN 0.227 nan 8.230 nan 0.000 0.433 136 R N 0.241 120.444 120.500 -0.495 0.000 2.070 136 R HA -0.132 4.205 4.340 -0.006 0.000 0.233 136 R C 2.332 178.454 176.300 -0.297 0.000 1.137 136 R CA 1.518 57.401 56.100 -0.363 0.000 0.945 136 R CB -0.560 29.491 30.300 -0.415 0.000 0.845 136 R HN 0.357 nan 8.270 nan 0.000 0.430 137 G N 1.061 109.663 108.800 -0.330 0.000 2.440 137 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.218 137 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.218 137 G C 1.457 176.149 174.900 -0.346 0.000 1.154 137 G CA 0.618 45.451 45.100 -0.446 0.000 0.767 137 G HN 0.257 nan 8.290 nan 0.000 0.552 138 L N 0.061 121.089 121.223 -0.326 0.000 2.093 138 L HA -0.016 4.320 4.340 -0.006 0.000 0.208 138 L C 2.887 179.501 176.870 -0.427 0.000 1.085 138 L CA 1.457 56.040 54.840 -0.427 0.000 0.755 138 L CB -0.304 41.489 42.059 -0.444 0.000 0.904 138 L HN 0.303 nan 8.230 nan 0.000 0.435 139 K N -0.455 119.795 120.400 -0.251 0.000 2.032 139 K HA -0.295 4.022 4.320 -0.006 0.000 0.209 139 K C 2.219 178.787 176.600 -0.054 0.000 1.048 139 K CA 1.985 58.208 56.287 -0.106 0.000 0.927 139 K CB -0.380 32.089 32.500 -0.051 0.000 0.712 139 K HN 0.185 nan 8.250 nan 0.000 0.441 140 Y N 1.387 121.542 120.300 -0.241 0.000 2.097 140 Y HA -0.226 4.320 4.550 -0.006 0.000 0.282 140 Y C 1.927 177.756 175.900 -0.119 0.000 1.152 140 Y CA 1.968 59.945 58.100 -0.206 0.000 1.136 140 Y CB -0.220 37.946 38.460 -0.490 0.000 0.975 140 Y HN 0.026 nan 8.280 nan 0.000 0.498 141 I N -0.374 120.158 120.570 -0.064 0.000 2.163 141 I HA -0.396 3.770 4.170 -0.006 0.000 0.243 141 I C 2.293 178.421 176.117 0.018 0.000 1.085 141 I CA 1.998 63.270 61.300 -0.047 0.000 1.347 141 I CB -0.655 37.337 38.000 -0.013 0.000 1.044 141 I HN 0.372 nan 8.210 nan 0.000 0.408 142 H N -0.158 118.881 119.070 -0.052 0.000 2.421 142 H HA -0.134 4.419 4.556 -0.006 0.000 0.298 142 H C 2.508 177.807 175.328 -0.048 0.000 1.087 142 H CA 1.202 57.230 56.048 -0.033 0.000 1.330 142 H CB 0.035 29.789 29.762 -0.013 0.000 1.388 142 H HN 0.403 nan 8.280 nan 0.000 0.526 143 S N 0.704 116.426 115.700 0.038 0.000 2.442 143 S HA -0.056 4.410 4.470 -0.006 0.000 0.236 143 S C 2.081 176.654 174.600 -0.046 0.000 1.007 143 S CA 0.625 58.812 58.200 -0.020 0.000 0.965 143 S CB -0.031 63.133 63.200 -0.060 0.000 0.773 143 S HN 0.409 nan 8.310 nan 0.000 0.504 144 A N 1.083 123.854 122.820 -0.081 0.000 2.259 144 A HA 0.216 4.532 4.320 -0.006 0.000 0.208 144 A C 0.526 178.139 177.584 0.048 0.000 1.201 144 A CA 0.315 52.342 52.037 -0.017 0.000 0.824 144 A CB -0.556 18.403 19.000 -0.068 0.000 0.838 144 A HN 0.395 nan 8.150 nan 0.000 0.485 145 D N -0.754 119.668 120.400 0.037 0.000 2.708 145 D HA -0.162 4.474 4.640 -0.006 0.000 0.236 145 D C -0.316 176.019 176.300 0.059 0.000 1.146 145 D CA 1.090 55.112 54.000 0.036 0.000 0.662 145 D CB -1.219 39.593 40.800 0.020 0.000 1.059 145 D HN 0.574 nan 8.370 nan 0.000 0.428 146 I N 0.532 121.149 120.570 0.078 0.000 2.412 146 I HA 0.359 4.525 4.170 -0.006 0.000 0.296 146 I C 0.841 177.038 176.117 0.134 0.000 0.987 146 I CA -0.797 60.556 61.300 0.089 0.000 1.180 146 I CB 1.554 39.585 38.000 0.052 0.000 1.340 146 I HN -0.161 nan 8.210 nan 0.000 0.455 147 I N 5.042 125.670 120.570 0.097 0.000 2.378 147 I HA 0.186 4.352 4.170 -0.006 0.000 0.291 147 I C 1.147 177.346 176.117 0.136 0.000 0.992 147 I CA -0.529 60.846 61.300 0.126 0.000 1.154 147 I CB 1.528 39.559 38.000 0.052 0.000 1.315 147 I HN 0.678 nan 8.210 nan 0.000 0.448 148 H N 6.828 125.963 119.070 0.109 0.000 2.276 148 H HA -0.019 4.533 4.556 -0.006 0.000 0.301 148 H C 1.125 176.469 175.328 0.027 0.000 1.073 148 H CA 2.145 58.226 56.048 0.055 0.000 1.311 148 H CB 0.430 30.216 29.762 0.040 0.000 1.379 148 H HN 0.635 nan 8.280 nan 0.000 0.494 149 R N -1.142 119.505 120.500 0.244 0.000 3.603 149 R HA -0.169 4.167 4.340 -0.006 0.000 0.479 149 R C -0.382 176.003 176.300 0.142 0.000 0.745 149 R CA 1.268 57.427 56.100 0.099 0.000 1.476 149 R CB -1.400 28.894 30.300 -0.010 0.000 2.147 149 R HN 0.341 nan 8.270 nan 0.000 0.447 150 D N 0.329 120.941 120.400 0.353 0.000 3.007 150 D HA 0.256 4.892 4.640 -0.006 0.000 0.363 150 D C -0.627 175.726 176.300 0.087 0.000 1.474 150 D CA -0.165 53.966 54.000 0.218 0.000 0.767 150 D CB 0.391 41.299 40.800 0.180 0.000 1.227 150 D HN 0.080 nan 8.370 nan 0.000 0.471 151 L N 1.852 122.993 121.223 -0.138 0.000 2.455 151 L HA 0.245 4.581 4.340 -0.006 0.000 0.272 151 L C 0.448 177.180 176.870 -0.230 0.000 1.174 151 L CA 0.642 55.256 54.840 -0.377 0.000 0.869 151 L CB 0.338 42.196 42.059 -0.335 0.000 1.130 151 L HN 0.160 nan 8.230 nan 0.000 0.474 152 K N 2.228 122.421 120.400 -0.345 0.000 2.642 152 K HA 0.344 4.661 4.320 -0.006 0.000 0.290 152 K C -2.821 173.478 176.600 -0.502 0.000 1.006 152 K CA -1.452 54.479 56.287 -0.592 0.000 0.869 152 K CB 1.015 33.223 32.500 -0.487 0.000 1.499 152 K HN -0.059 nan 8.250 nan 0.000 0.403 153 P HA -0.234 nan 4.420 nan 0.000 0.217 153 P C 1.180 178.323 177.300 -0.261 0.000 1.148 153 P CA 1.980 64.882 63.100 -0.331 0.000 0.828 153 P CB 0.077 31.628 31.700 -0.249 0.000 0.783 154 S N -2.177 113.347 115.700 -0.295 0.000 2.481 154 S HA -0.021 4.445 4.470 -0.006 0.000 0.231 154 S C 1.463 175.799 174.600 -0.438 0.000 0.996 154 S CA 0.689 58.679 58.200 -0.350 0.000 0.942 154 S CB -0.886 62.077 63.200 -0.395 0.000 0.768 154 S HN 0.075 nan 8.310 nan 0.000 0.520 155 N N 1.237 119.753 118.700 -0.307 0.000 2.276 155 N HA 0.341 5.077 4.740 -0.006 0.000 0.212 155 N C -0.879 174.569 175.510 -0.103 0.000 1.127 155 N CA 0.142 53.098 53.050 -0.156 0.000 0.834 155 N CB 0.292 38.742 38.487 -0.061 0.000 1.014 155 N HN 0.475 nan 8.380 nan 0.000 0.491 156 L N 0.742 121.882 121.223 -0.138 0.000 2.388 156 L HA 0.555 4.891 4.340 -0.006 0.000 0.267 156 L C -0.157 176.666 176.870 -0.078 0.000 0.995 156 L CA -0.789 53.983 54.840 -0.113 0.000 0.864 156 L CB 1.602 43.567 42.059 -0.156 0.000 1.216 156 L HN -0.129 nan 8.230 nan 0.000 0.430 157 A N 3.523 126.322 122.820 -0.034 0.000 2.327 157 A HA 0.796 5.112 4.320 -0.006 0.000 0.283 157 A C -0.147 177.417 177.584 -0.034 0.000 1.127 157 A CA -0.419 51.611 52.037 -0.011 0.000 0.810 157 A CB 0.977 19.997 19.000 0.033 0.000 1.066 157 A HN 0.504 nan 8.150 nan 0.000 0.492 158 V N 0.876 120.778 119.914 -0.019 0.000 2.876 158 V HA 0.670 4.786 4.120 -0.006 0.000 0.312 158 V C -0.352 175.749 176.094 0.011 0.000 1.085 158 V CA -1.060 61.230 62.300 -0.018 0.000 0.945 158 V CB 1.583 33.398 31.823 -0.012 0.000 1.017 158 V HN 1.057 nan 8.190 nan 0.000 0.428 159 N N 1.165 119.874 118.700 0.015 0.000 2.593 159 N HA 0.339 5.075 4.740 -0.006 0.000 0.304 159 N C 0.623 176.166 175.510 0.055 0.000 1.296 159 N CA -0.210 52.859 53.050 0.031 0.000 0.950 159 N CB 0.565 39.062 38.487 0.017 0.000 1.127 159 N HN 0.728 nan 8.380 nan 0.000 0.587 160 E N -1.045 119.188 120.200 0.055 0.000 2.072 160 E HA -0.110 4.236 4.350 -0.006 0.000 0.191 160 E C 0.148 176.798 176.600 0.083 0.000 0.985 160 E CA 0.945 57.382 56.400 0.062 0.000 0.801 160 E CB -0.111 29.617 29.700 0.047 0.000 0.750 160 E HN 0.523 nan 8.360 nan 0.000 0.452 161 D N -0.285 120.168 120.400 0.088 0.000 2.403 161 D HA -0.083 4.553 4.640 -0.006 0.000 0.227 161 D C 0.517 176.956 176.300 0.232 0.000 0.995 161 D CA 0.455 54.528 54.000 0.121 0.000 0.928 161 D CB -0.184 40.679 40.800 0.105 0.000 0.887 161 D HN 0.216 nan 8.370 nan 0.000 0.529 162 C N 0.432 119.870 119.300 0.230 0.000 4.392 162 C HA -0.174 4.282 4.460 -0.006 0.000 0.280 162 C C 0.487 175.568 174.990 0.152 0.000 1.381 162 C CA -0.343 58.852 59.018 0.295 0.000 1.871 162 C CB -2.583 25.527 27.740 0.618 0.000 1.323 162 C HN 0.378 nan 8.230 nan 0.000 0.772 163 E N 0.002 120.263 120.200 0.102 0.000 2.259 163 E HA 0.519 4.865 4.350 -0.006 0.000 0.281 163 E C -0.072 176.466 176.600 -0.103 0.000 1.037 163 E CA -0.045 56.346 56.400 -0.016 0.000 0.854 163 E CB 0.946 30.664 29.700 0.030 0.000 1.051 163 E HN 0.568 nan 8.360 nan 0.000 0.409 164 L N 3.146 124.252 121.223 -0.195 0.000 2.346 164 L HA 0.488 4.825 4.340 -0.006 0.000 0.274 164 L C -1.133 175.654 176.870 -0.139 0.000 1.007 164 L CA -0.567 54.165 54.840 -0.180 0.000 0.818 164 L CB 0.946 42.846 42.059 -0.266 0.000 1.284 164 L HN 0.386 nan 8.230 nan 0.000 0.424 165 K N 5.643 125.985 120.400 -0.096 0.000 2.427 165 K HA 0.487 4.803 4.320 -0.006 0.000 0.252 165 K C -1.236 175.335 176.600 -0.050 0.000 0.931 165 K CA -0.686 55.563 56.287 -0.064 0.000 0.793 165 K CB 2.534 35.017 32.500 -0.030 0.000 1.211 165 K HN 0.525 nan 8.250 nan 0.000 0.426 166 I N 4.220 124.761 120.570 -0.048 0.000 2.496 166 I HA 0.124 4.290 4.170 -0.006 0.000 0.285 166 I C 0.003 176.156 176.117 0.059 0.000 1.080 166 I CA -0.326 60.960 61.300 -0.024 0.000 1.404 166 I CB 0.291 38.264 38.000 -0.044 0.000 1.403 166 I HN 0.281 nan 8.210 nan 0.000 0.539 167 L N 5.293 126.587 121.223 0.118 0.000 2.344 167 L HA 0.321 4.657 4.340 -0.006 0.000 0.272 167 L C 0.958 177.995 176.870 0.278 0.000 1.035 167 L CA -0.770 54.187 54.840 0.195 0.000 0.807 167 L CB 1.218 43.465 42.059 0.313 0.000 1.237 167 L HN 0.603 nan 8.230 nan 0.000 0.442 168 D N 0.987 121.486 120.400 0.166 0.000 2.149 168 D HA -0.119 4.518 4.640 -0.006 0.000 0.201 168 D C 0.805 177.203 176.300 0.164 0.000 0.972 168 D CA 0.186 54.225 54.000 0.066 0.000 0.835 168 D CB -0.159 40.619 40.800 -0.036 0.000 0.966 168 D HN 0.225 nan 8.370 nan 0.000 0.476 185 T N 1.919 116.362 114.554 -0.185 0.000 2.902 185 T HA 0.305 4.651 4.350 -0.006 0.000 0.301 185 T C 1.164 175.760 174.700 -0.174 0.000 1.012 185 T CA 0.900 62.804 62.100 -0.326 0.000 1.151 185 T CB 0.504 69.154 68.868 -0.363 0.000 0.946 185 T HN 0.564 nan 8.240 nan 0.000 0.542 186 R N 1.344 121.699 120.500 -0.242 0.000 2.468 186 R HA 0.198 4.534 4.340 -0.006 0.000 0.280 186 R C 0.868 177.200 176.300 0.054 0.000 0.963 186 R CA -0.364 55.680 56.100 -0.093 0.000 1.083 186 R CB 0.073 30.243 30.300 -0.217 0.000 1.200 186 R HN 0.495 nan 8.270 nan 0.000 0.541 187 W N 0.240 121.502 121.300 -0.064 0.000 2.525 187 W HA 0.008 4.663 4.660 -0.007 0.000 0.259 187 W C 0.288 176.600 176.519 -0.345 0.000 1.253 187 W CA 0.356 57.549 57.345 -0.253 0.000 1.262 187 W CB -0.356 28.828 29.460 -0.460 0.000 1.122 187 W HN 0.219 nan 8.180 nan 0.000 0.607 188 Y N -0.790 119.702 120.300 0.321 0.000 2.467 188 Y HA 0.271 4.818 4.550 -0.006 0.000 0.250 188 Y C 1.228 177.310 175.900 0.303 0.000 1.155 188 Y CA -0.540 57.733 58.100 0.288 0.000 1.249 188 Y CB -0.266 38.289 38.460 0.158 0.000 1.146 188 Y HN -0.412 nan 8.280 nan 0.000 0.524 189 R N 1.498 122.177 120.500 0.298 0.000 2.438 189 R HA 0.476 4.812 4.340 -0.006 0.000 0.287 189 R C 0.299 176.610 176.300 0.019 0.000 1.077 189 R CA -0.222 55.962 56.100 0.140 0.000 1.034 189 R CB 0.800 31.105 30.300 0.010 0.000 0.993 189 R HN 0.186 nan 8.270 nan 0.000 0.459 190 A N 5.155 127.894 122.820 -0.135 0.000 2.483 190 A HA 0.149 4.465 4.320 -0.006 0.000 0.238 190 A C -1.304 175.953 177.584 -0.544 0.000 1.070 190 A CA -1.149 50.536 52.037 -0.586 0.000 0.770 190 A CB 0.060 18.864 19.000 -0.325 0.000 1.008 190 A HN 0.524 nan 8.150 nan 0.000 0.497 191 P HA -0.208 nan 4.420 nan 0.000 0.218 191 P C 1.068 178.248 177.300 -0.200 0.000 1.148 191 P CA 1.584 64.410 63.100 -0.455 0.000 0.822 191 P CB 0.054 31.416 31.700 -0.563 0.000 0.784 192 E N 0.593 120.651 120.200 -0.236 0.000 2.150 192 E HA -0.131 4.215 4.350 -0.006 0.000 0.193 192 E C 2.123 178.893 176.600 0.284 0.000 0.985 192 E CA 0.965 57.351 56.400 -0.022 0.000 0.814 192 E CB -1.187 28.296 29.700 -0.362 0.000 0.752 192 E HN 0.302 nan 8.360 nan 0.000 0.466 193 I N 0.849 121.473 120.570 0.091 0.000 2.252 193 I HA -0.205 3.961 4.170 -0.006 0.000 0.245 193 I C 2.751 178.948 176.117 0.133 0.000 1.102 193 I CA 1.132 62.470 61.300 0.063 0.000 1.385 193 I CB -0.325 37.531 38.000 -0.239 0.000 1.064 193 I HN 0.028 nan 8.210 nan 0.000 0.414 194 M N -0.001 119.643 119.600 0.074 0.000 2.476 194 M HA -0.091 4.385 4.480 -0.006 0.000 0.262 194 M C 1.688 178.096 176.300 0.179 0.000 1.079 194 M CA 1.244 56.631 55.300 0.145 0.000 1.104 194 M CB -0.017 32.617 32.600 0.056 0.000 1.409 194 M HN 0.260 nan 8.290 nan 0.000 0.467 195 L N -0.310 121.031 121.223 0.197 0.000 2.628 195 L HA 0.107 4.443 4.340 -0.006 0.000 0.229 195 L C 0.560 177.545 176.870 0.191 0.000 1.137 195 L CA 0.004 54.964 54.840 0.199 0.000 0.909 195 L CB -0.505 41.734 42.059 0.299 0.000 1.137 195 L HN 0.510 nan 8.230 nan 0.000 0.470 196 N N -0.131 118.714 118.700 0.242 0.000 2.740 196 N HA -0.254 4.482 4.740 -0.006 0.000 0.248 196 N C 1.060 176.681 175.510 0.184 0.000 1.062 196 N CA 0.091 53.270 53.050 0.214 0.000 0.704 196 N CB -0.585 37.959 38.487 0.094 0.000 0.968 196 N HN 0.531 nan 8.380 nan 0.000 0.547 197 W N 0.253 121.593 121.300 0.067 0.000 2.363 197 W HA -0.132 4.526 4.660 -0.004 0.000 0.296 197 W C 1.515 177.885 176.519 -0.248 0.000 1.212 197 W CA 1.842 59.144 57.345 -0.072 0.000 1.260 197 W CB -0.135 29.296 29.460 -0.047 0.000 1.131 197 W HN 0.464 nan 8.180 nan 0.000 0.530 198 M N -2.366 117.070 119.600 -0.274 0.000 7.319 198 M HA -0.384 4.092 4.480 -0.006 0.000 0.218 198 M C 0.728 176.682 176.300 -0.575 0.000 0.480 198 M CA 2.065 57.011 55.300 -0.591 0.000 1.311 198 M CB -1.513 30.995 32.600 -0.154 0.000 0.421 198 M HN 0.332 nan 8.290 nan 0.000 0.206 199 H N -0.705 118.140 119.070 -0.375 0.000 2.636 199 H HA -0.203 4.350 4.556 -0.004 0.000 0.312 199 H C -1.003 174.221 175.328 -0.173 0.000 1.106 199 H CA 1.275 57.218 56.048 -0.175 0.000 1.139 199 H CB -1.207 28.540 29.762 -0.024 0.000 1.423 199 H HN 0.415 nan 8.280 nan 0.000 0.407 200 Y N 0.452 120.789 120.300 0.062 0.000 2.597 200 Y HA -0.013 4.534 4.550 -0.005 0.000 0.336 200 Y C 1.609 177.484 175.900 -0.042 0.000 1.216 200 Y CA 0.055 58.154 58.100 -0.001 0.000 1.463 200 Y CB 0.365 38.822 38.460 -0.005 0.000 1.303 200 Y HN 0.207 nan 8.280 nan 0.000 0.576 201 N N 1.880 120.648 118.700 0.113 0.000 2.495 201 N HA 0.042 4.778 4.740 -0.006 0.000 0.280 201 N C 0.634 176.131 175.510 -0.022 0.000 1.168 201 N CA -0.299 52.762 53.050 0.018 0.000 0.978 201 N CB 1.155 39.639 38.487 -0.004 0.000 1.191 201 N HN 0.741 nan 8.380 nan 0.000 0.497 202 Q N -0.228 119.487 119.800 -0.142 0.000 2.248 202 Q HA -0.130 4.206 4.340 -0.006 0.000 0.208 202 Q C 1.279 177.163 176.000 -0.193 0.000 0.984 202 Q CA 1.530 57.109 55.803 -0.374 0.000 0.875 202 Q CB -0.270 28.000 28.738 -0.779 0.000 0.910 202 Q HN 0.708 nan 8.270 nan 0.000 0.433 203 T N -1.344 113.176 114.554 -0.056 0.000 3.163 203 T HA -0.018 4.329 4.350 -0.006 0.000 0.260 203 T C 1.925 176.686 174.700 0.103 0.000 1.156 203 T CA 0.740 62.875 62.100 0.057 0.000 1.072 203 T CB -0.584 68.323 68.868 0.065 0.000 0.937 203 T HN 0.279 nan 8.240 nan 0.000 0.528 204 V N 0.415 120.367 119.914 0.064 0.000 2.380 204 V HA -0.222 3.894 4.120 -0.006 0.000 0.251 204 V C 2.032 178.219 176.094 0.155 0.000 1.063 204 V CA 2.020 64.363 62.300 0.071 0.000 1.055 204 V CB -0.770 31.032 31.823 -0.035 0.000 0.657 204 V HN 0.275 nan 8.190 nan 0.000 0.455 205 D N 0.328 120.830 120.400 0.170 0.000 2.183 205 D HA -0.003 4.633 4.640 -0.006 0.000 0.203 205 D C 2.181 178.584 176.300 0.172 0.000 0.969 205 D CA 1.196 55.308 54.000 0.187 0.000 0.842 205 D CB -0.072 40.893 40.800 0.274 0.000 0.957 205 D HN 0.430 nan 8.370 nan 0.000 0.484 206 I N 0.379 121.065 120.570 0.194 0.000 2.394 206 I HA -0.191 3.976 4.170 -0.006 0.000 0.251 206 I C 2.293 178.510 176.117 0.167 0.000 1.136 206 I CA 0.559 61.948 61.300 0.149 0.000 1.425 206 I CB -0.777 37.309 38.000 0.144 0.000 1.079 206 I HN 0.264 nan 8.210 nan 0.000 0.425 207 W N 2.091 123.432 121.300 0.067 0.000 2.355 207 W HA -0.217 4.440 4.660 -0.005 0.000 0.309 207 W C 2.456 179.045 176.519 0.116 0.000 1.206 207 W CA 1.711 59.111 57.345 0.090 0.000 1.284 207 W CB -0.238 29.265 29.460 0.072 0.000 1.145 207 W HN 0.083 nan 8.180 nan 0.000 0.502 208 S N 0.758 116.652 115.700 0.323 0.000 2.368 208 S HA -0.178 4.289 4.470 -0.006 0.000 0.225 208 S C 1.860 176.524 174.600 0.106 0.000 1.030 208 S CA 1.631 59.984 58.200 0.256 0.000 0.999 208 S CB -0.733 62.581 63.200 0.190 0.000 0.844 208 S HN 0.118 nan 8.310 nan 0.000 0.459 209 V N 1.861 121.799 119.914 0.040 0.000 2.343 209 V HA -0.164 3.953 4.120 -0.006 0.000 0.247 209 V C 2.655 178.724 176.094 -0.042 0.000 1.051 209 V CA 1.938 64.229 62.300 -0.015 0.000 1.036 209 V CB -1.594 30.215 31.823 -0.023 0.000 0.654 209 V HN 0.584 nan 8.190 nan 0.000 0.451 210 G N -1.022 107.723 108.800 -0.092 0.000 2.440 210 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.218 210 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.218 210 G C 1.724 176.504 174.900 -0.200 0.000 1.154 210 G CA 1.397 46.387 45.100 -0.185 0.000 0.767 210 G HN 0.547 nan 8.290 nan 0.000 0.552 211 C N 0.160 119.365 119.300 -0.159 0.000 2.425 211 C HA 0.080 4.536 4.460 -0.006 0.000 0.277 211 C C 2.822 177.859 174.990 0.078 0.000 1.280 211 C CA 0.389 59.366 59.018 -0.068 0.000 1.744 211 C CB -0.954 26.847 27.740 0.101 0.000 1.989 211 C HN 0.469 nan 8.230 nan 0.000 0.491 212 I N 0.321 120.966 120.570 0.126 0.000 2.286 212 I HA -0.242 3.924 4.170 -0.006 0.000 0.245 212 I C 2.640 178.764 176.117 0.011 0.000 1.104 212 I CA 1.553 62.908 61.300 0.092 0.000 1.397 212 I CB -0.392 37.591 38.000 -0.028 0.000 1.072 212 I HN 0.363 nan 8.210 nan 0.000 0.417 213 M N 0.735 120.312 119.600 -0.038 0.000 2.086 213 M HA -0.218 4.258 4.480 -0.006 0.000 0.261 213 M C 2.460 178.689 176.300 -0.119 0.000 1.067 213 M CA 2.231 57.492 55.300 -0.064 0.000 1.116 213 M CB -0.164 32.388 32.600 -0.080 0.000 1.348 213 M HN 0.239 nan 8.290 nan 0.000 0.407 214 A N 0.188 122.895 122.820 -0.189 0.000 1.903 214 A HA -0.298 4.018 4.320 -0.006 0.000 0.219 214 A C 1.987 179.545 177.584 -0.043 0.000 1.191 214 A CA 2.362 54.279 52.037 -0.199 0.000 0.638 214 A CB -1.147 17.750 19.000 -0.172 0.000 0.823 214 A HN 0.750 nan 8.150 nan 0.000 0.451 215 E N -0.405 119.782 120.200 -0.023 0.000 2.106 215 E HA -0.120 4.227 4.350 -0.006 0.000 0.192 215 E C 1.922 178.536 176.600 0.024 0.000 0.984 215 E CA 0.868 57.276 56.400 0.013 0.000 0.806 215 E CB -0.188 29.555 29.700 0.073 0.000 0.750 215 E HN 0.656 nan 8.360 nan 0.000 0.458 216 L N 0.448 121.682 121.223 0.018 0.000 2.131 216 L HA -0.172 4.165 4.340 -0.006 0.000 0.210 216 L C 2.377 179.268 176.870 0.036 0.000 1.092 216 L CA 0.683 55.539 54.840 0.028 0.000 0.759 216 L CB -0.241 41.831 42.059 0.022 0.000 0.903 216 L HN 0.250 nan 8.230 nan 0.000 0.435 217 L N -0.774 120.458 121.223 0.016 0.000 2.179 217 L HA -0.097 4.240 4.340 -0.006 0.000 0.208 217 L C 2.478 179.380 176.870 0.054 0.000 1.096 217 L CA 1.613 56.470 54.840 0.028 0.000 0.779 217 L CB -0.447 41.596 42.059 -0.027 0.000 0.922 217 L HN 0.401 nan 8.230 nan 0.000 0.443 218 T N -5.175 109.412 114.554 0.054 0.000 3.001 218 T HA 0.220 4.566 4.350 -0.006 0.000 0.251 218 T C 1.530 176.239 174.700 0.015 0.000 1.040 218 T CA 0.438 62.563 62.100 0.043 0.000 0.985 218 T CB 0.680 69.570 68.868 0.037 0.000 1.011 218 T HN 0.343 nan 8.240 nan 0.000 0.509 219 G N 2.781 111.592 108.800 0.020 0.000 2.180 219 G HA2 -0.336 3.620 3.960 -0.006 0.000 0.263 219 G HA3 -0.336 3.620 3.960 -0.006 0.000 0.263 219 G C 0.096 174.994 174.900 -0.003 0.000 0.989 219 G CA 0.642 45.752 45.100 0.016 0.000 0.692 219 G HN 1.040 nan 8.290 nan 0.000 0.526 220 R N -1.075 119.408 120.500 -0.028 0.000 2.750 220 R HA 0.681 5.017 4.340 -0.006 0.000 0.281 220 R C -0.261 175.975 176.300 -0.106 0.000 0.972 220 R CA -0.466 55.593 56.100 -0.068 0.000 0.912 220 R CB 0.746 30.985 30.300 -0.100 0.000 1.187 220 R HN -0.000 nan 8.270 nan 0.000 0.464 221 T N 3.207 117.669 114.554 -0.153 0.000 2.866 221 T HA -0.046 4.300 4.350 -0.006 0.000 0.293 221 T C 1.208 175.693 174.700 -0.358 0.000 1.005 221 T CA -0.153 61.792 62.100 -0.259 0.000 1.162 221 T CB 0.457 69.027 68.868 -0.497 0.000 0.968 221 T HN 0.538 nan 8.240 nan 0.000 0.530 222 L N 3.202 124.178 121.223 -0.411 0.000 2.027 222 L HA 0.173 4.510 4.340 -0.006 0.000 0.206 222 L C 0.431 176.867 176.870 -0.723 0.000 1.074 222 L CA 1.813 56.265 54.840 -0.647 0.000 0.745 222 L CB -0.150 41.382 42.059 -0.877 0.000 0.898 222 L HN 0.636 nan 8.230 nan 0.000 0.433 223 F N 0.833 120.603 119.950 -0.300 0.000 2.523 223 F HA 0.399 4.923 4.527 -0.005 0.000 0.322 223 F C -2.042 173.428 175.800 -0.549 0.000 1.361 223 F CA -2.670 55.164 58.000 -0.278 0.000 1.151 223 F CB 0.056 39.003 39.000 -0.088 0.000 1.391 223 F HN 0.031 nan 8.300 nan 0.000 0.566 224 P HA 0.121 nan 4.420 nan 0.000 0.225 224 P C 0.702 177.662 177.300 -0.567 0.000 1.768 224 P CA 0.285 62.579 63.100 -1.344 0.000 0.943 224 P CB 0.157 31.249 31.700 -1.012 0.000 1.936 225 G N 0.975 109.676 108.800 -0.165 0.000 2.544 225 G HA2 0.189 4.146 3.960 -0.006 0.000 0.242 225 G HA3 0.189 4.146 3.960 -0.006 0.000 0.242 225 G C 1.140 176.224 174.900 0.306 0.000 1.247 225 G CA -0.090 45.084 45.100 0.123 0.000 0.840 225 G HN 0.300 nan 8.290 nan 0.000 0.578 226 T N -2.144 112.527 114.554 0.196 0.000 3.051 226 T HA 0.180 4.527 4.350 -0.006 0.000 0.255 226 T C 0.444 175.250 174.700 0.177 0.000 1.085 226 T CA 0.912 63.129 62.100 0.194 0.000 1.109 226 T CB -0.069 68.871 68.868 0.121 0.000 0.921 226 T HN 0.703 nan 8.240 nan 0.000 0.488 227 D N -1.381 119.124 120.400 0.175 0.000 2.752 227 D HA 0.237 4.873 4.640 -0.006 0.000 0.313 227 D C 0.492 176.940 176.300 0.246 0.000 1.225 227 D CA -0.965 53.156 54.000 0.200 0.000 0.976 227 D CB 0.166 41.041 40.800 0.125 0.000 1.443 227 D HN 0.055 nan 8.370 nan 0.000 0.515 228 H N -0.826 118.275 119.070 0.052 0.000 2.423 228 H HA -0.005 4.547 4.556 -0.007 0.000 0.297 228 H C 1.319 176.661 175.328 0.025 0.000 1.075 228 H CA 0.545 56.619 56.048 0.043 0.000 1.342 228 H CB 0.277 30.052 29.762 0.021 0.000 1.395 228 H HN 0.240 nan 8.280 nan 0.000 0.530 229 I N 1.039 121.698 120.570 0.147 0.000 2.252 229 I HA -0.204 3.962 4.170 -0.006 0.000 0.245 229 I C 2.218 178.376 176.117 0.068 0.000 1.102 229 I CA 1.180 62.524 61.300 0.074 0.000 1.385 229 I CB -0.966 37.055 38.000 0.035 0.000 1.064 229 I HN 0.238 nan 8.210 nan 0.000 0.414 230 D N 0.554 121.001 120.400 0.078 0.000 2.117 230 D HA -0.261 4.375 4.640 -0.006 0.000 0.197 230 D C 2.249 178.581 176.300 0.054 0.000 0.987 230 D CA 1.378 55.417 54.000 0.065 0.000 0.829 230 D CB 0.012 40.856 40.800 0.075 0.000 0.961 230 D HN 0.356 nan 8.370 nan 0.000 0.460 231 Q N -0.461 119.381 119.800 0.069 0.000 2.084 231 Q HA -0.119 4.217 4.340 -0.006 0.000 0.202 231 Q C 2.285 178.262 176.000 -0.038 0.000 0.978 231 Q CA 1.168 56.994 55.803 0.039 0.000 0.844 231 Q CB -0.156 28.618 28.738 0.061 0.000 0.898 231 Q HN 0.367 nan 8.270 nan 0.000 0.426 232 L N 0.703 121.915 121.223 -0.019 0.000 2.093 232 L HA -0.181 4.156 4.340 -0.006 0.000 0.208 232 L C 2.689 179.539 176.870 -0.032 0.000 1.085 232 L CA 1.360 56.172 54.840 -0.046 0.000 0.755 232 L CB -0.448 41.615 42.059 0.006 0.000 0.904 232 L HN 0.239 nan 8.230 nan 0.000 0.435 233 K N 0.687 121.092 120.400 0.009 0.000 2.057 233 K HA -0.181 4.135 4.320 -0.006 0.000 0.207 233 K C 2.079 178.683 176.600 0.006 0.000 1.049 233 K CA 1.379 57.680 56.287 0.023 0.000 0.931 233 K CB -0.077 32.447 32.500 0.040 0.000 0.714 233 K HN 0.297 nan 8.250 nan 0.000 0.440 234 L N 0.755 121.977 121.223 -0.003 0.000 2.093 234 L HA -0.149 4.187 4.340 -0.006 0.000 0.208 234 L C 2.482 179.341 176.870 -0.019 0.000 1.085 234 L CA 0.875 55.740 54.840 0.042 0.000 0.755 234 L CB -0.327 41.800 42.059 0.115 0.000 0.904 234 L HN 0.175 nan 8.230 nan 0.000 0.435 235 I N -0.199 120.190 120.570 -0.301 0.000 2.179 235 I HA -0.317 3.850 4.170 -0.006 0.000 0.242 235 I C 2.424 178.484 176.117 -0.094 0.000 1.088 235 I CA 1.402 62.392 61.300 -0.515 0.000 1.357 235 I CB -0.210 37.477 38.000 -0.521 0.000 1.051 235 I HN 0.212 nan 8.210 nan 0.000 0.409 236 L N 0.176 121.376 121.223 -0.039 0.000 2.131 236 L HA -0.199 4.137 4.340 -0.006 0.000 0.210 236 L C 2.709 179.614 176.870 0.058 0.000 1.092 236 L CA 1.104 55.962 54.840 0.030 0.000 0.759 236 L CB -0.540 41.536 42.059 0.029 0.000 0.903 236 L HN 0.246 nan 8.230 nan 0.000 0.435 237 R N 0.343 120.874 120.500 0.052 0.000 2.096 237 R HA -0.201 4.135 4.340 -0.006 0.000 0.235 237 R C 2.213 178.563 176.300 0.082 0.000 1.127 237 R CA 1.309 57.444 56.100 0.058 0.000 0.968 237 R CB -0.158 30.168 30.300 0.043 0.000 0.861 237 R HN 0.206 nan 8.270 nan 0.000 0.440 238 L N 0.016 121.315 121.223 0.128 0.000 2.049 238 L HA -0.027 4.310 4.340 -0.006 0.000 0.203 238 L C 1.993 179.009 176.870 0.243 0.000 1.074 238 L CA 1.615 56.542 54.840 0.146 0.000 0.749 238 L CB -0.041 42.139 42.059 0.202 0.000 0.907 238 L HN 0.178 nan 8.230 nan 0.000 0.439 239 V N -2.602 117.469 119.914 0.262 0.000 3.471 239 V HA 0.575 4.691 4.120 -0.006 0.000 0.258 239 V C 1.014 177.222 176.094 0.189 0.000 1.192 239 V CA 0.227 62.708 62.300 0.302 0.000 1.116 239 V CB -1.084 30.947 31.823 0.345 0.000 0.792 239 V HN 0.679 nan 8.190 nan 0.000 0.459 240 G N 1.043 109.925 108.800 0.137 0.000 2.699 240 G HA2 -0.028 3.928 3.960 -0.006 0.000 0.686 240 G HA3 -0.028 3.928 3.960 -0.006 0.000 0.686 240 G C -0.229 174.714 174.900 0.072 0.000 1.301 240 G CA -0.278 44.877 45.100 0.092 0.000 0.816 240 G HN 1.317 nan 8.290 nan 0.000 0.595 241 T N -0.073 114.511 114.554 0.050 0.000 2.860 241 T HA 0.581 4.927 4.350 -0.006 0.000 0.299 241 T C -2.081 172.644 174.700 0.042 0.000 1.045 241 T CA -0.714 61.409 62.100 0.038 0.000 1.071 241 T CB 1.114 69.991 68.868 0.016 0.000 0.985 241 T HN 0.555 nan 8.240 nan 0.000 0.537 242 P HA 0.261 nan 4.420 nan 0.000 0.262 242 P C 0.566 177.889 177.300 0.038 0.000 1.182 242 P CA 0.073 63.202 63.100 0.048 0.000 0.761 242 P CB 0.026 31.764 31.700 0.063 0.000 0.795 243 G N 1.752 110.574 108.800 0.038 0.000 2.580 243 G HA2 0.373 4.329 3.960 -0.006 0.000 0.278 243 G HA3 0.373 4.329 3.960 -0.006 0.000 0.278 243 G C 1.110 176.027 174.900 0.029 0.000 1.212 243 G CA -0.074 45.044 45.100 0.030 0.000 0.939 243 G HN 0.469 nan 8.290 nan 0.000 0.513 244 A N -0.823 122.011 122.820 0.023 0.000 1.940 244 A HA -0.064 4.252 4.320 -0.006 0.000 0.219 244 A C 2.036 179.635 177.584 0.026 0.000 1.176 244 A CA 2.006 54.056 52.037 0.022 0.000 0.631 244 A CB -0.473 18.537 19.000 0.016 0.000 0.814 244 A HN 0.724 nan 8.150 nan 0.000 0.446 245 E N -0.746 119.470 120.200 0.026 0.000 2.077 245 E HA -0.199 4.148 4.350 -0.006 0.000 0.193 245 E C 1.906 178.527 176.600 0.035 0.000 0.989 245 E CA 1.447 57.863 56.400 0.027 0.000 0.800 245 E CB -0.152 29.562 29.700 0.024 0.000 0.746 245 E HN 0.503 nan 8.360 nan 0.000 0.452 246 L N 0.874 122.122 121.223 0.040 0.000 2.109 246 L HA -0.119 4.217 4.340 -0.006 0.000 0.207 246 L C 2.116 179.031 176.870 0.076 0.000 1.086 246 L CA 1.160 56.033 54.840 0.054 0.000 0.760 246 L CB -0.413 41.676 42.059 0.050 0.000 0.910 246 L HN 0.155 nan 8.230 nan 0.000 0.437 247 L N -0.348 120.912 121.223 0.063 0.000 2.131 247 L HA -0.213 4.123 4.340 -0.006 0.000 0.210 247 L C 2.415 179.317 176.870 0.054 0.000 1.092 247 L CA 1.520 56.398 54.840 0.063 0.000 0.759 247 L CB -0.895 41.189 42.059 0.041 0.000 0.903 247 L HN 0.396 nan 8.230 nan 0.000 0.435 248 K N -0.028 120.399 120.400 0.045 0.000 2.280 248 K HA -0.161 4.155 4.320 -0.006 0.000 0.202 248 K C 1.508 178.134 176.600 0.044 0.000 1.047 248 K CA 1.012 57.320 56.287 0.035 0.000 0.942 248 K CB 0.043 32.560 32.500 0.028 0.000 0.739 248 K HN 0.298 nan 8.250 nan 0.000 0.457 249 K N 0.378 120.821 120.400 0.071 0.000 2.372 249 K HA 0.194 4.510 4.320 -0.006 0.000 0.200 249 K C -0.170 176.516 176.600 0.143 0.000 1.022 249 K CA 0.032 56.375 56.287 0.094 0.000 1.125 249 K CB 0.538 33.098 32.500 0.100 0.000 0.855 249 K HN 0.070 nan 8.250 nan 0.000 0.524 250 I N 1.958 122.596 120.570 0.112 0.000 2.307 250 I HA -0.008 4.158 4.170 -0.006 0.000 0.289 250 I C 1.279 177.377 176.117 -0.032 0.000 1.021 250 I CA -0.227 61.120 61.300 0.077 0.000 1.224 250 I CB 1.596 39.657 38.000 0.102 0.000 1.376 250 I HN 0.068 nan 8.210 nan 0.000 0.470 251 S N 2.454 118.094 115.700 -0.099 0.000 2.470 251 S HA -0.054 4.413 4.470 -0.006 0.000 0.225 251 S C 1.146 175.661 174.600 -0.141 0.000 1.006 251 S CA -0.129 58.004 58.200 -0.111 0.000 0.934 251 S CB 0.033 63.157 63.200 -0.127 0.000 0.778 251 S HN 0.593 nan 8.310 nan 0.000 0.517 252 S N 1.881 117.453 115.700 -0.214 0.000 2.429 252 S HA 0.128 4.594 4.470 -0.006 0.000 0.292 252 S C 0.975 175.504 174.600 -0.117 0.000 1.183 252 S CA -0.440 57.643 58.200 -0.196 0.000 1.088 252 S CB 0.446 63.476 63.200 -0.284 0.000 1.018 252 S HN 0.578 nan 8.310 nan 0.000 0.511 253 E N 4.033 124.183 120.200 -0.083 0.000 2.085 253 E HA -0.174 4.172 4.350 -0.006 0.000 0.194 253 E C 1.885 178.465 176.600 -0.033 0.000 0.994 253 E CA 1.724 58.095 56.400 -0.049 0.000 0.801 253 E CB -0.264 29.412 29.700 -0.041 0.000 0.743 253 E HN 0.897 nan 8.360 nan 0.000 0.453 254 S N 0.567 116.242 115.700 -0.041 0.000 2.382 254 S HA -0.090 4.376 4.470 -0.006 0.000 0.228 254 S C 2.229 176.837 174.600 0.012 0.000 1.027 254 S CA 0.937 59.127 58.200 -0.016 0.000 0.991 254 S CB -0.375 62.805 63.200 -0.032 0.000 0.823 254 S HN 0.408 nan 8.310 nan 0.000 0.469 255 A N 2.789 125.594 122.820 -0.026 0.000 1.865 255 A HA -0.083 4.233 4.320 -0.006 0.000 0.217 255 A C 2.415 180.035 177.584 0.060 0.000 1.191 255 A CA 1.478 53.520 52.037 0.008 0.000 0.623 255 A CB -0.741 18.202 19.000 -0.094 0.000 0.826 255 A HN 0.522 nan 8.150 nan 0.000 0.444 256 R N -0.551 119.959 120.500 0.015 0.000 2.103 256 R HA -0.168 4.168 4.340 -0.006 0.000 0.242 256 R C 1.945 178.264 176.300 0.031 0.000 1.142 256 R CA 1.641 57.756 56.100 0.025 0.000 0.960 256 R CB -0.466 29.836 30.300 0.002 0.000 0.858 256 R HN 0.535 nan 8.270 nan 0.000 0.439 257 N N 0.089 118.812 118.700 0.037 0.000 2.084 257 N HA -0.190 4.546 4.740 -0.006 0.000 0.190 257 N C 1.535 177.075 175.510 0.050 0.000 1.030 257 N CA 1.144 54.215 53.050 0.035 0.000 0.849 257 N CB -0.528 37.981 38.487 0.037 0.000 1.012 257 N HN 0.254 nan 8.380 nan 0.000 0.423 258 Y N 1.546 121.840 120.300 -0.009 0.000 2.114 258 Y HA -0.054 4.491 4.550 -0.008 0.000 0.284 258 Y C 2.187 178.090 175.900 0.005 0.000 1.143 258 Y CA 1.307 59.405 58.100 -0.002 0.000 1.135 258 Y CB -0.525 37.933 38.460 -0.003 0.000 0.980 258 Y HN -0.027 nan 8.280 nan 0.000 0.499 259 I N 0.766 121.322 120.570 -0.024 0.000 2.248 259 I HA -0.382 3.784 4.170 -0.006 0.000 0.248 259 I C 2.480 178.507 176.117 -0.150 0.000 1.107 259 I CA 2.113 63.364 61.300 -0.083 0.000 1.373 259 I CB -0.511 37.522 38.000 0.055 0.000 1.055 259 I HN 0.463 nan 8.210 nan 0.000 0.418 260 Q N 0.229 119.967 119.800 -0.104 0.000 2.432 260 Q HA -0.080 4.256 4.340 -0.006 0.000 0.205 260 Q C 1.944 177.875 176.000 -0.116 0.000 0.945 260 Q CA 1.247 57.001 55.803 -0.082 0.000 0.924 260 Q CB -0.289 28.425 28.738 -0.040 0.000 1.016 260 Q HN 0.498 nan 8.270 nan 0.000 0.503 261 S N 0.462 116.050 115.700 -0.187 0.000 2.489 261 S HA 0.066 4.532 4.470 -0.006 0.000 0.228 261 S C 0.844 175.307 174.600 -0.229 0.000 0.995 261 S CA -0.315 57.767 58.200 -0.196 0.000 0.934 261 S CB -0.384 62.692 63.200 -0.207 0.000 0.771 261 S HN 0.317 nan 8.310 nan 0.000 0.522 262 L N 2.514 123.564 121.223 -0.287 0.000 2.439 262 L HA 0.225 4.561 4.340 -0.006 0.000 0.269 262 L C 0.462 177.266 176.870 -0.110 0.000 1.179 262 L CA -0.479 54.230 54.840 -0.218 0.000 0.828 262 L CB 0.177 42.113 42.059 -0.206 0.000 1.106 262 L HN 0.063 nan 8.230 nan 0.000 0.467 263 T N 1.848 116.359 114.554 -0.071 0.000 2.908 263 T HA -0.032 4.314 4.350 -0.006 0.000 0.301 263 T C 0.187 174.869 174.700 -0.029 0.000 1.019 263 T CA -0.144 61.932 62.100 -0.039 0.000 1.152 263 T CB 0.352 69.206 68.868 -0.022 0.000 0.966 263 T HN 0.423 nan 8.240 nan 0.000 0.540 264 Q N 3.247 123.035 119.800 -0.021 0.000 2.244 264 Q HA 0.187 4.523 4.340 -0.006 0.000 0.278 264 Q C -0.367 175.634 176.000 0.002 0.000 1.093 264 Q CA 0.662 56.460 55.803 -0.009 0.000 0.916 264 Q CB 0.134 28.869 28.738 -0.005 0.000 1.159 264 Q HN 0.540 nan 8.270 nan 0.000 0.384 265 M N 6.254 125.861 119.600 0.011 0.000 2.364 265 M HA 0.529 5.005 4.480 -0.006 0.000 0.334 265 M C -2.184 174.136 176.300 0.034 0.000 1.107 265 M CA -2.156 53.157 55.300 0.022 0.000 0.988 265 M CB 1.701 34.317 32.600 0.027 0.000 1.673 265 M HN 0.436 nan 8.290 nan 0.000 0.441 266 P HA 0.187 nan 4.420 nan 0.000 0.279 266 P C -1.245 176.096 177.300 0.069 0.000 1.252 266 P CA -0.594 62.533 63.100 0.045 0.000 0.811 266 P CB 0.880 32.603 31.700 0.037 0.000 1.035 267 K N 2.861 123.311 120.400 0.083 0.000 2.436 267 K HA 0.104 4.420 4.320 -0.006 0.000 0.282 267 K C 0.344 177.028 176.600 0.139 0.000 1.044 267 K CA -0.093 56.271 56.287 0.128 0.000 1.028 267 K CB -0.135 32.432 32.500 0.112 0.000 0.919 267 K HN 0.434 nan 8.250 nan 0.000 0.474 268 M N 3.456 123.162 119.600 0.178 0.000 2.252 268 M HA -0.102 4.374 4.480 -0.006 0.000 0.321 268 M C 0.453 176.906 176.300 0.255 0.000 1.070 268 M CA 0.655 56.053 55.300 0.165 0.000 1.143 268 M CB 0.192 32.854 32.600 0.103 0.000 1.498 268 M HN 0.602 nan 8.290 nan 0.000 0.445 269 N N 0.896 119.703 118.700 0.179 0.000 2.430 269 N HA 0.102 4.838 4.740 -0.006 0.000 0.265 269 N C 0.040 175.735 175.510 0.308 0.000 1.100 269 N CA -0.336 52.832 53.050 0.197 0.000 0.961 269 N CB 0.538 39.086 38.487 0.101 0.000 1.075 269 N HN 0.456 nan 8.380 nan 0.000 0.478 270 F N 2.640 122.630 119.950 0.067 0.000 2.293 270 F HA 0.033 4.556 4.527 -0.007 0.000 0.300 270 F C 2.331 178.223 175.800 0.154 0.000 1.086 270 F CA 0.456 58.543 58.000 0.146 0.000 1.375 270 F CB -0.904 38.241 39.000 0.241 0.000 1.045 270 F HN 0.663 nan 8.300 nan 0.000 0.516 271 A N 0.157 123.146 122.820 0.281 0.000 2.024 271 A HA -0.225 4.091 4.320 -0.006 0.000 0.220 271 A C 1.788 179.426 177.584 0.089 0.000 1.164 271 A CA 1.879 54.016 52.037 0.166 0.000 0.643 271 A CB -1.079 17.983 19.000 0.103 0.000 0.806 271 A HN 0.527 nan 8.150 nan 0.000 0.451 272 N N -1.025 117.708 118.700 0.055 0.000 2.336 272 N HA 0.144 4.880 4.740 -0.006 0.000 0.189 272 N C 0.772 176.223 175.510 -0.097 0.000 1.113 272 N CA 0.389 53.433 53.050 -0.010 0.000 0.858 272 N CB 0.607 39.094 38.487 -0.001 0.000 0.970 272 N HN 0.299 nan 8.380 nan 0.000 0.471 273 V N -0.529 119.274 119.914 -0.185 0.000 3.307 273 V HA 0.148 4.264 4.120 -0.006 0.000 0.244 273 V C -0.222 175.469 176.094 -0.672 0.000 1.196 273 V CA 0.617 62.620 62.300 -0.495 0.000 1.132 273 V CB 0.066 31.407 31.823 -0.804 0.000 0.875 273 V HN 0.102 nan 8.190 nan 0.000 0.468 274 F N 1.784 121.682 119.950 -0.088 0.000 2.461 274 F HA 0.489 5.012 4.527 -0.007 0.000 0.321 274 F C 0.117 175.888 175.800 -0.048 0.000 1.203 274 F CA -0.955 56.995 58.000 -0.084 0.000 1.238 274 F CB 0.086 39.033 39.000 -0.088 0.000 1.528 274 F HN -0.093 nan 8.300 nan 0.000 0.554 275 I N 1.660 122.249 120.570 0.032 0.000 2.598 275 I HA 0.202 4.368 4.170 -0.006 0.000 0.284 275 I C 1.393 177.537 176.117 0.044 0.000 1.140 275 I CA 0.177 61.493 61.300 0.026 0.000 1.420 275 I CB -0.099 37.895 38.000 -0.010 0.000 1.387 275 I HN 0.775 nan 8.210 nan 0.000 0.553 276 G N 4.613 113.440 108.800 0.044 0.000 2.199 276 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.254 276 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.254 276 G C 0.540 175.468 174.900 0.046 0.000 0.982 276 G CA 0.119 45.242 45.100 0.038 0.000 0.632 276 G HN 1.029 nan 8.290 nan 0.000 0.529 277 A N 0.091 122.946 122.820 0.059 0.000 2.425 277 A HA 0.534 4.850 4.320 -0.006 0.000 0.242 277 A C 0.804 178.401 177.584 0.023 0.000 1.077 277 A CA 0.471 52.532 52.037 0.040 0.000 0.781 277 A CB 0.186 19.202 19.000 0.026 0.000 1.020 277 A HN 0.949 nan 8.150 nan 0.000 0.494 278 N N 2.005 120.720 118.700 0.025 0.000 2.223 278 N HA -0.036 4.700 4.740 -0.006 0.000 0.271 278 N C -1.556 173.939 175.510 -0.026 0.000 1.315 278 N CA -1.128 51.942 53.050 0.032 0.000 0.835 278 N CB 0.628 39.188 38.487 0.123 0.000 1.066 278 N HN 0.239 nan 8.380 nan 0.000 0.486 279 P HA -0.153 nan 4.420 nan 0.000 0.217 279 P C 1.552 178.830 177.300 -0.037 0.000 1.148 279 P CA 1.155 64.249 63.100 -0.011 0.000 0.828 279 P CB 0.245 31.949 31.700 0.008 0.000 0.783 280 L N -1.178 120.031 121.223 -0.023 0.000 2.093 280 L HA -0.109 4.227 4.340 -0.006 0.000 0.208 280 L C 2.572 179.285 176.870 -0.260 0.000 1.085 280 L CA 1.363 56.208 54.840 0.008 0.000 0.755 280 L CB -1.091 41.053 42.059 0.142 0.000 0.904 280 L HN -0.048 nan 8.230 nan 0.000 0.435 281 A N -0.145 122.310 122.820 -0.609 0.000 1.877 281 A HA -0.152 4.165 4.320 -0.006 0.000 0.216 281 A C 2.323 179.576 177.584 -0.550 0.000 1.186 281 A CA 1.771 53.189 52.037 -1.031 0.000 0.620 281 A CB -0.820 17.646 19.000 -0.890 0.000 0.822 281 A HN 0.177 nan 8.150 nan 0.000 0.443 282 V N 0.541 120.269 119.914 -0.310 0.000 2.343 282 V HA -0.283 3.834 4.120 -0.006 0.000 0.247 282 V C 2.331 178.351 176.094 -0.123 0.000 1.051 282 V CA 2.536 64.742 62.300 -0.158 0.000 1.036 282 V CB -0.906 30.920 31.823 0.006 0.000 0.654 282 V HN 0.742 nan 8.190 nan 0.000 0.451 283 D N -0.228 120.104 120.400 -0.113 0.000 2.104 283 D HA -0.207 4.429 4.640 -0.006 0.000 0.194 283 D C 1.959 178.169 176.300 -0.149 0.000 0.994 283 D CA 1.374 55.335 54.000 -0.066 0.000 0.830 283 D CB -0.135 40.706 40.800 0.068 0.000 0.959 283 D HN 0.283 nan 8.370 nan 0.000 0.452 284 L N 0.130 121.153 121.223 -0.334 0.000 2.046 284 L HA -0.026 4.311 4.340 -0.006 0.000 0.208 284 L C 2.091 178.785 176.870 -0.293 0.000 1.077 284 L CA 1.425 55.952 54.840 -0.523 0.000 0.747 284 L CB -0.541 41.054 42.059 -0.772 0.000 0.896 284 L HN 0.206 nan 8.230 nan 0.000 0.432 285 L N -0.682 120.381 121.223 -0.265 0.000 2.083 285 L HA -0.197 4.139 4.340 -0.006 0.000 0.209 285 L C 2.574 179.442 176.870 -0.004 0.000 1.083 285 L CA 1.267 56.016 54.840 -0.150 0.000 0.752 285 L CB -0.680 41.228 42.059 -0.252 0.000 0.899 285 L HN 0.340 nan 8.230 nan 0.000 0.433 286 E N 0.329 120.430 120.200 -0.165 0.000 2.153 286 E HA -0.228 4.118 4.350 -0.006 0.000 0.194 286 E C 2.030 178.494 176.600 -0.227 0.000 0.988 286 E CA 1.119 57.234 56.400 -0.475 0.000 0.811 286 E CB -0.021 29.366 29.700 -0.520 0.000 0.746 286 E HN 0.523 nan 8.360 nan 0.000 0.466 287 K N -0.322 119.996 120.400 -0.137 0.000 2.305 287 K HA 0.092 4.409 4.320 -0.006 0.000 0.199 287 K C 2.042 178.629 176.600 -0.021 0.000 1.047 287 K CA 0.504 56.751 56.287 -0.067 0.000 0.976 287 K CB 0.158 32.626 32.500 -0.052 0.000 0.765 287 K HN 0.063 nan 8.250 nan 0.000 0.474 288 M N 0.165 119.745 119.600 -0.034 0.000 2.429 288 M HA 0.045 4.521 4.480 -0.006 0.000 0.265 288 M C 0.631 176.944 176.300 0.022 0.000 1.120 288 M CA 0.861 56.159 55.300 -0.003 0.000 1.173 288 M CB 0.337 32.903 32.600 -0.055 0.000 1.343 288 M HN -0.039 nan 8.290 nan 0.000 0.464 289 L N 1.887 123.100 121.223 -0.016 0.000 2.648 289 L HA 0.253 4.589 4.340 -0.006 0.000 0.238 289 L C -0.915 176.103 176.870 0.245 0.000 1.316 289 L CA -0.620 54.171 54.840 -0.082 0.000 1.241 289 L CB -0.464 41.530 42.059 -0.108 0.000 1.499 289 L HN -0.049 nan 8.230 nan 0.000 0.411 290 V N 0.829 120.938 119.914 0.326 0.000 2.513 290 V HA 0.143 4.260 4.120 -0.006 0.000 0.299 290 V C 0.969 177.278 176.094 0.358 0.000 1.035 290 V CA -0.602 61.868 62.300 0.283 0.000 0.889 290 V CB 2.579 34.486 31.823 0.141 0.000 0.988 290 V HN 0.355 nan 8.190 nan 0.000 0.440 291 L N 2.205 123.572 121.223 0.240 0.000 2.046 291 L HA 0.005 4.341 4.340 -0.006 0.000 0.208 291 L C 1.282 178.134 176.870 -0.030 0.000 1.077 291 L CA 1.670 56.554 54.840 0.074 0.000 0.747 291 L CB -0.368 41.714 42.059 0.039 0.000 0.896 291 L HN 0.817 nan 8.230 nan 0.000 0.432 292 D N -1.288 119.115 120.400 0.004 0.000 2.342 292 D HA -0.018 4.618 4.640 -0.006 0.000 0.260 292 D C 1.447 177.733 176.300 -0.023 0.000 1.278 292 D CA 0.721 54.700 54.000 -0.035 0.000 0.910 292 D CB 1.044 41.844 40.800 0.000 0.000 1.079 292 D HN 0.326 nan 8.370 nan 0.000 0.496 293 S N 2.782 118.431 115.700 -0.086 0.000 2.419 293 S HA -0.191 4.275 4.470 -0.006 0.000 0.233 293 S C 1.184 175.779 174.600 -0.008 0.000 1.016 293 S CA 0.716 58.890 58.200 -0.044 0.000 0.974 293 S CB 0.040 63.178 63.200 -0.104 0.000 0.786 293 S HN 0.456 nan 8.310 nan 0.000 0.492 294 D N 1.825 122.216 120.400 -0.015 0.000 2.263 294 D HA -0.008 4.628 4.640 -0.006 0.000 0.208 294 D C 1.621 177.934 176.300 0.021 0.000 0.971 294 D CA 0.955 54.958 54.000 0.006 0.000 0.867 294 D CB -0.109 40.695 40.800 0.007 0.000 0.929 294 D HN 0.589 nan 8.370 nan 0.000 0.492 295 K N 0.257 120.673 120.400 0.026 0.000 2.358 295 K HA 0.139 4.455 4.320 -0.006 0.000 0.197 295 K C 0.505 177.131 176.600 0.045 0.000 1.025 295 K CA -0.200 56.107 56.287 0.033 0.000 1.104 295 K CB 0.857 33.375 32.500 0.030 0.000 0.855 295 K HN 0.009 nan 8.250 nan 0.000 0.531 296 R N 1.460 121.995 120.500 0.060 0.000 2.590 296 R HA 0.145 4.482 4.340 -0.006 0.000 0.274 296 R C 0.427 176.765 176.300 0.062 0.000 1.061 296 R CA -0.214 55.931 56.100 0.076 0.000 1.081 296 R CB 0.564 30.932 30.300 0.113 0.000 0.984 296 R HN 0.093 nan 8.270 nan 0.000 0.448 297 I N 2.161 122.765 120.570 0.056 0.000 2.815 297 I HA -0.106 4.060 4.170 -0.006 0.000 0.291 297 I C 0.849 177.008 176.117 0.071 0.000 1.209 297 I CA 0.612 61.947 61.300 0.058 0.000 1.431 297 I CB 0.715 38.744 38.000 0.049 0.000 1.351 297 I HN 0.747 nan 8.210 nan 0.000 0.585 298 T N 3.714 118.312 114.554 0.074 0.000 2.847 298 T HA 0.444 4.790 4.350 -0.006 0.000 0.279 298 T C 1.066 175.818 174.700 0.086 0.000 0.984 298 T CA -0.194 61.959 62.100 0.090 0.000 0.988 298 T CB 1.590 70.508 68.868 0.083 0.000 1.040 298 T HN 0.706 nan 8.240 nan 0.000 0.528 299 A N 1.018 123.898 122.820 0.099 0.000 1.908 299 A HA 0.156 4.472 4.320 -0.006 0.000 0.218 299 A C 2.642 180.235 177.584 0.015 0.000 1.181 299 A CA 1.936 53.989 52.037 0.025 0.000 0.627 299 A CB -1.582 17.397 19.000 -0.035 0.000 0.818 299 A HN 1.252 nan 8.150 nan 0.000 0.445 300 A N -0.820 122.029 122.820 0.048 0.000 1.898 300 A HA -0.196 4.120 4.320 -0.006 0.000 0.216 300 A C 2.122 179.744 177.584 0.063 0.000 1.181 300 A CA 1.665 53.736 52.037 0.055 0.000 0.620 300 A CB -0.567 18.476 19.000 0.071 0.000 0.819 300 A HN 0.651 nan 8.150 nan 0.000 0.442 301 Q N -0.623 119.220 119.800 0.070 0.000 2.084 301 Q HA -0.080 4.256 4.340 -0.006 0.000 0.202 301 Q C 2.385 178.447 176.000 0.103 0.000 0.978 301 Q CA 1.399 57.250 55.803 0.081 0.000 0.844 301 Q CB -0.391 28.396 28.738 0.081 0.000 0.898 301 Q HN 0.681 nan 8.270 nan 0.000 0.426 302 A N 0.740 123.624 122.820 0.106 0.000 1.972 302 A HA -0.139 4.178 4.320 -0.006 0.000 0.219 302 A C 2.020 179.748 177.584 0.240 0.000 1.169 302 A CA 0.989 53.133 52.037 0.178 0.000 0.635 302 A CB -0.590 18.494 19.000 0.140 0.000 0.810 302 A HN 0.297 nan 8.150 nan 0.000 0.446 303 L N -0.970 120.287 121.223 0.058 0.000 2.191 303 L HA -0.152 4.184 4.340 -0.006 0.000 0.212 303 L C 2.671 179.429 176.870 -0.188 0.000 1.103 303 L CA 0.914 55.751 54.840 -0.005 0.000 0.769 303 L CB -0.289 41.771 42.059 0.002 0.000 0.908 303 L HN 0.421 nan 8.230 nan 0.000 0.438 304 A N -2.201 120.496 122.820 -0.205 0.000 2.251 304 A HA -0.049 4.267 4.320 -0.006 0.000 0.209 304 A C 0.927 178.508 177.584 -0.006 0.000 1.187 304 A CA -0.094 51.738 52.037 -0.343 0.000 0.823 304 A CB -0.638 18.311 19.000 -0.085 0.000 0.846 304 A HN 0.329 nan 8.150 nan 0.000 0.486 305 H N -0.131 118.988 119.070 0.082 0.000 2.629 305 H HA 0.374 4.927 4.556 -0.006 0.000 0.357 305 H C 1.295 176.674 175.328 0.084 0.000 1.121 305 H CA 0.403 56.510 56.048 0.098 0.000 1.406 305 H CB 1.320 31.160 29.762 0.130 0.000 1.456 305 H HN 0.114 nan 8.280 nan 0.000 0.579 306 A N 4.904 127.543 122.820 -0.302 0.000 2.125 306 A HA -0.231 4.086 4.320 -0.006 0.000 0.219 306 A C 1.887 179.489 177.584 0.030 0.000 1.156 306 A CA 0.976 52.943 52.037 -0.117 0.000 0.671 306 A CB -0.862 18.022 19.000 -0.194 0.000 0.794 306 A HN 0.835 nan 8.150 nan 0.000 0.459 307 Y N -0.243 120.057 120.300 0.000 0.000 2.256 307 Y HA -0.195 4.351 4.550 -0.006 0.000 0.288 307 Y C 0.979 176.689 175.900 -0.317 0.000 1.155 307 Y CA 1.287 59.262 58.100 -0.209 0.000 1.203 307 Y CB -0.384 37.821 38.460 -0.424 0.000 0.980 307 Y HN 0.328 nan 8.280 nan 0.000 0.530 308 F N -0.823 119.232 119.950 0.175 0.000 2.645 308 F HA 0.355 4.878 4.527 -0.007 0.000 0.300 308 F C 2.040 177.863 175.800 0.038 0.000 1.115 308 F CA 0.145 58.206 58.000 0.101 0.000 1.355 308 F CB -0.999 38.157 39.000 0.260 0.000 1.026 308 F HN 0.069 nan 8.300 nan 0.000 0.536 309 A N 0.706 123.583 122.820 0.095 0.000 1.986 309 A HA -0.280 4.037 4.320 -0.006 0.000 0.220 309 A C 2.331 179.891 177.584 -0.040 0.000 1.171 309 A CA 2.092 54.165 52.037 0.059 0.000 0.640 309 A CB -0.692 18.312 19.000 0.007 0.000 0.811 309 A HN 0.586 nan 8.150 nan 0.000 0.451 310 Q N -2.562 117.114 119.800 -0.207 0.000 2.297 310 Q HA -0.108 4.228 4.340 -0.006 0.000 0.204 310 Q C 1.322 176.992 176.000 -0.550 0.000 0.962 310 Q CA 1.540 57.090 55.803 -0.422 0.000 0.879 310 Q CB -0.348 28.023 28.738 -0.612 0.000 0.947 310 Q HN 0.707 nan 8.270 nan 0.000 0.462 311 Y N -0.621 119.582 120.300 -0.163 0.000 2.535 311 Y HA 0.190 4.736 4.550 -0.006 0.000 0.266 311 Y C 0.526 176.183 175.900 -0.405 0.000 1.088 311 Y CA -0.521 57.338 58.100 -0.401 0.000 1.285 311 Y CB -0.125 37.848 38.460 -0.813 0.000 1.166 311 Y HN 0.231 nan 8.280 nan 0.000 0.525 312 H N 1.872 120.866 119.070 -0.127 0.000 3.004 312 H HA 0.213 4.765 4.556 -0.006 0.000 0.316 312 H C -1.000 174.388 175.328 0.100 0.000 1.014 312 H CA -0.036 56.073 56.048 0.102 0.000 1.454 312 H CB 0.253 30.139 29.762 0.205 0.000 1.472 312 H HN 0.056 nan 8.280 nan 0.000 0.571 313 D N 6.785 127.090 120.400 -0.159 0.000 2.386 313 D HA 0.173 4.809 4.640 -0.006 0.000 0.247 313 D C -2.155 174.016 176.300 -0.215 0.000 1.336 313 D CA -2.155 51.705 54.000 -0.233 0.000 0.976 313 D CB 1.655 42.428 40.800 -0.044 0.000 1.257 313 D HN 0.347 nan 8.370 nan 0.000 0.570 314 P HA -0.028 nan 4.420 nan 0.000 0.225 314 P C 0.153 177.455 177.300 0.004 0.000 1.148 314 P CA 0.690 63.739 63.100 -0.085 0.000 0.779 314 P CB 0.530 32.203 31.700 -0.045 0.000 0.780 315 D N -0.762 119.629 120.400 -0.016 0.000 2.340 315 D HA 0.014 4.650 4.640 -0.006 0.000 0.217 315 D C 0.293 176.607 176.300 0.023 0.000 1.081 315 D CA 0.534 54.541 54.000 0.012 0.000 0.842 315 D CB 0.019 40.820 40.800 0.002 0.000 0.934 315 D HN 0.151 nan 8.370 nan 0.000 0.511 316 D N 0.553 120.974 120.400 0.035 0.000 2.908 316 D HA 0.073 4.710 4.640 -0.006 0.000 0.361 316 D C -0.616 175.734 176.300 0.083 0.000 1.416 316 D CA -0.121 53.908 54.000 0.048 0.000 0.796 316 D CB 0.115 40.941 40.800 0.043 0.000 1.185 316 D HN -0.107 nan 8.370 nan 0.000 0.451 317 E N 1.553 121.815 120.200 0.103 0.000 3.651 317 E HA 0.227 4.573 4.350 -0.006 0.000 0.220 317 E C -2.348 174.346 176.600 0.157 0.000 1.222 317 E CA -1.564 54.918 56.400 0.137 0.000 1.114 317 E CB 1.396 31.188 29.700 0.153 0.000 1.278 317 E HN 0.244 nan 8.360 nan 0.000 0.412 318 P HA 0.037 nan 4.420 nan 0.000 0.272 318 P C -0.057 177.432 177.300 0.315 0.000 1.240 318 P CA -0.269 62.956 63.100 0.207 0.000 0.791 318 P CB 1.017 32.816 31.700 0.166 0.000 0.978 319 V N -2.729 117.337 119.914 0.253 0.000 3.103 319 V HA 0.914 5.030 4.120 -0.006 0.000 0.318 319 V C -0.356 175.811 176.094 0.122 0.000 1.114 319 V CA -1.400 61.003 62.300 0.171 0.000 1.020 319 V CB 1.183 33.047 31.823 0.070 0.000 1.085 319 V HN 0.720 nan 8.190 nan 0.000 0.446 320 A N 0.715 123.408 122.820 -0.213 0.000 2.312 320 A HA 0.676 4.992 4.320 -0.006 0.000 0.328 320 A C -0.275 177.279 177.584 -0.050 0.000 1.158 320 A CA -0.587 51.234 52.037 -0.361 0.000 0.821 320 A CB 0.263 18.710 19.000 -0.922 0.000 1.170 320 A HN 0.952 nan 8.150 nan 0.000 0.490 321 D N 2.271 122.692 120.400 0.035 0.000 2.419 321 D HA 0.231 4.867 4.640 -0.006 0.000 0.236 321 D C -2.077 174.377 176.300 0.257 0.000 1.165 321 D CA -0.384 53.699 54.000 0.138 0.000 0.882 321 D CB 0.115 41.007 40.800 0.154 0.000 1.201 321 D HN 0.322 nan 8.370 nan 0.000 0.443 322 P HA -0.008 nan 4.420 nan 0.000 0.268 322 P C -0.900 176.482 177.300 0.137 0.000 1.205 322 P CA -0.122 63.057 63.100 0.131 0.000 0.771 322 P CB 0.221 31.968 31.700 0.078 0.000 0.858 323 Y N 2.302 122.512 120.300 -0.150 0.000 2.334 323 Y HA 0.266 4.812 4.550 -0.006 0.000 0.336 323 Y C -0.159 175.646 175.900 -0.157 0.000 0.960 323 Y CA -1.297 56.564 58.100 -0.398 0.000 1.164 323 Y CB 0.726 38.851 38.460 -0.558 0.000 1.155 323 Y HN 0.245 nan 8.280 nan 0.000 0.478 324 D N 5.321 125.413 120.400 -0.514 0.000 2.402 324 D HA 0.072 4.708 4.640 -0.006 0.000 0.235 324 D C -0.157 175.866 176.300 -0.461 0.000 1.226 324 D CA 0.358 54.156 54.000 -0.337 0.000 0.918 324 D CB 0.614 41.335 40.800 -0.131 0.000 1.043 324 D HN 0.783 nan 8.370 nan 0.000 0.506 325 Q N 1.453 121.010 119.800 -0.404 0.000 2.212 325 Q HA 0.014 4.350 4.340 -0.006 0.000 0.213 325 Q C 1.650 177.463 176.000 -0.312 0.000 0.874 325 Q CA -0.169 55.407 55.803 -0.377 0.000 0.965 325 Q CB 0.373 28.915 28.738 -0.326 0.000 1.074 325 Q HN 0.500 nan 8.270 nan 0.000 0.473 326 S N 0.195 115.827 115.700 -0.114 0.000 2.419 326 S HA -0.202 4.264 4.470 -0.006 0.000 0.233 326 S C 1.710 176.326 174.600 0.026 0.000 1.016 326 S CA 0.848 59.022 58.200 -0.043 0.000 0.974 326 S CB -0.635 62.574 63.200 0.014 0.000 0.786 326 S HN 0.630 nan 8.310 nan 0.000 0.492 327 F N 2.172 122.192 119.950 0.116 0.000 2.269 327 F HA 0.120 4.644 4.527 -0.005 0.000 0.301 327 F C 2.059 178.026 175.800 0.279 0.000 1.082 327 F CA 1.063 59.232 58.000 0.282 0.000 1.360 327 F CB -0.623 38.674 39.000 0.494 0.000 1.041 327 F HN 0.065 nan 8.300 nan 0.000 0.512 328 E N 1.117 120.845 120.200 -0.787 0.000 2.209 328 E HA -0.176 4.170 4.350 -0.006 0.000 0.196 328 E C 2.320 178.846 176.600 -0.123 0.000 0.993 328 E CA 1.457 57.543 56.400 -0.522 0.000 0.819 328 E CB -0.458 28.902 29.700 -0.567 0.000 0.745 328 E HN 0.652 nan 8.360 nan 0.000 0.477 329 S N 0.016 115.679 115.700 -0.061 0.000 2.603 329 S HA 0.072 4.538 4.470 -0.006 0.000 0.220 329 S C 0.916 175.564 174.600 0.080 0.000 0.967 329 S CA -0.173 58.030 58.200 0.005 0.000 0.920 329 S CB 0.131 63.323 63.200 -0.014 0.000 0.773 329 S HN 0.018 nan 8.310 nan 0.000 0.529 330 R N 1.403 122.011 120.500 0.180 0.000 2.428 330 R HA 0.462 4.798 4.340 -0.006 0.000 0.294 330 R C -1.329 175.153 176.300 0.303 0.000 1.000 330 R CA -0.514 55.708 56.100 0.203 0.000 0.960 330 R CB 0.591 30.997 30.300 0.177 0.000 1.076 330 R HN 0.236 nan 8.270 nan 0.000 0.475 331 D N 3.787 124.288 120.400 0.169 0.000 2.461 331 D HA 0.308 4.945 4.640 -0.006 0.000 0.240 331 D C -0.336 175.998 176.300 0.055 0.000 1.094 331 D CA -0.184 53.928 54.000 0.188 0.000 0.868 331 D CB 1.246 42.114 40.800 0.114 0.000 1.062 331 D HN 0.214 nan 8.370 nan 0.000 0.530 332 L N 0.629 121.866 121.223 0.024 0.000 2.279 332 L HA 0.550 4.886 4.340 -0.006 0.000 0.262 332 L C 0.306 177.100 176.870 -0.127 0.000 1.019 332 L CA -1.184 53.468 54.840 -0.312 0.000 0.823 332 L CB 1.421 42.851 42.059 -1.049 0.000 1.358 332 L HN 0.007 nan 8.230 nan 0.000 0.432 333 L N 0.921 122.037 121.223 -0.178 0.000 2.453 333 L HA 0.234 4.570 4.340 -0.006 0.000 0.261 333 L C 1.397 178.280 176.870 0.022 0.000 1.179 333 L CA -0.299 54.516 54.840 -0.043 0.000 0.813 333 L CB 0.848 42.866 42.059 -0.069 0.000 1.110 333 L HN 0.582 nan 8.230 nan 0.000 0.466 334 I N 0.554 121.198 120.570 0.122 0.000 2.145 334 I HA -0.325 3.841 4.170 -0.006 0.000 0.244 334 I C 1.630 177.800 176.117 0.088 0.000 1.075 334 I CA 1.498 62.909 61.300 0.185 0.000 1.332 334 I CB -0.206 37.877 38.000 0.138 0.000 1.033 334 I HN 0.764 nan 8.210 nan 0.000 0.410 335 D N 0.488 120.882 120.400 -0.009 0.000 2.178 335 D HA -0.140 4.496 4.640 -0.006 0.000 0.202 335 D C 2.129 178.372 176.300 -0.094 0.000 0.974 335 D CA 0.975 54.934 54.000 -0.068 0.000 0.841 335 D CB -0.119 40.638 40.800 -0.072 0.000 0.953 335 D HN 0.438 nan 8.370 nan 0.000 0.478 336 E N -0.483 119.631 120.200 -0.142 0.000 2.047 336 E HA -0.140 4.206 4.350 -0.006 0.000 0.191 336 E C 2.132 178.582 176.600 -0.249 0.000 0.987 336 E CA 0.683 56.934 56.400 -0.249 0.000 0.799 336 E CB -0.225 29.242 29.700 -0.388 0.000 0.752 336 E HN 0.430 nan 8.360 nan 0.000 0.449 337 W N 1.745 122.990 121.300 -0.092 0.000 2.358 337 W HA -0.157 4.499 4.660 -0.007 0.000 0.303 337 W C 2.501 178.997 176.519 -0.037 0.000 1.208 337 W CA 0.649 57.927 57.345 -0.112 0.000 1.274 337 W CB -0.009 29.457 29.460 0.010 0.000 1.138 337 W HN 0.020 nan 8.180 nan 0.000 0.515 338 K N 0.280 120.760 120.400 0.134 0.000 2.057 338 K HA -0.217 4.099 4.320 -0.006 0.000 0.207 338 K C 2.312 178.933 176.600 0.035 0.000 1.049 338 K CA 1.745 57.928 56.287 -0.174 0.000 0.931 338 K CB -0.466 31.680 32.500 -0.590 0.000 0.714 338 K HN 0.009 nan 8.250 nan 0.000 0.440 339 S N 0.605 116.307 115.700 0.003 0.000 2.368 339 S HA -0.056 4.410 4.470 -0.006 0.000 0.224 339 S C 1.963 176.618 174.600 0.092 0.000 1.029 339 S CA 0.835 59.060 58.200 0.042 0.000 0.988 339 S CB -0.230 62.953 63.200 -0.029 0.000 0.838 339 S HN 0.355 nan 8.310 nan 0.000 0.462 340 L N 0.826 122.062 121.223 0.021 0.000 2.042 340 L HA -0.127 4.210 4.340 -0.006 0.000 0.210 340 L C 2.776 179.799 176.870 0.254 0.000 1.076 340 L CA 1.701 56.551 54.840 0.017 0.000 0.749 340 L CB -1.060 40.789 42.059 -0.348 0.000 0.893 340 L HN 0.353 nan 8.230 nan 0.000 0.432 341 T N -1.597 113.172 114.554 0.359 0.000 2.737 341 T HA -0.234 4.112 4.350 -0.006 0.000 0.265 341 T C 1.698 176.593 174.700 0.325 0.000 1.038 341 T CA 1.268 63.675 62.100 0.511 0.000 1.144 341 T CB -0.374 68.920 68.868 0.709 0.000 0.866 341 T HN 0.268 nan 8.240 nan 0.000 0.434 342 Y N 2.462 122.801 120.300 0.065 0.000 2.128 342 Y HA -0.210 4.336 4.550 -0.006 0.000 0.284 342 Y C 2.073 177.883 175.900 -0.149 0.000 1.154 342 Y CA 1.448 59.334 58.100 -0.357 0.000 1.149 342 Y CB -0.553 37.609 38.460 -0.497 0.000 0.976 342 Y HN 0.146 nan 8.280 nan 0.000 0.505 343 D N 0.029 120.412 120.400 -0.028 0.000 2.116 343 D HA -0.188 4.448 4.640 -0.006 0.000 0.193 343 D C 2.041 178.319 176.300 -0.037 0.000 0.998 343 D CA 1.708 55.681 54.000 -0.045 0.000 0.836 343 D CB -0.212 40.623 40.800 0.058 0.000 0.951 343 D HN 0.467 nan 8.370 nan 0.000 0.449 344 E N 0.347 120.582 120.200 0.058 0.000 2.106 344 E HA -0.088 4.258 4.350 -0.006 0.000 0.192 344 E C 2.471 179.100 176.600 0.048 0.000 0.984 344 E CA 0.267 56.717 56.400 0.084 0.000 0.806 344 E CB -0.226 29.552 29.700 0.130 0.000 0.750 344 E HN 0.195 nan 8.360 nan 0.000 0.458 345 V N 1.992 121.885 119.914 -0.035 0.000 2.295 345 V HA -0.246 3.871 4.120 -0.006 0.000 0.246 345 V C 2.388 178.439 176.094 -0.072 0.000 1.049 345 V CA 1.310 63.571 62.300 -0.064 0.000 1.024 345 V CB -0.443 31.288 31.823 -0.154 0.000 0.648 345 V HN 0.197 nan 8.190 nan 0.000 0.447 346 I N 1.414 121.835 120.570 -0.249 0.000 2.286 346 I HA -0.159 4.007 4.170 -0.006 0.000 0.248 346 I C 2.485 178.577 176.117 -0.042 0.000 1.115 346 I CA 2.242 63.419 61.300 -0.205 0.000 1.392 346 I CB -1.426 36.370 38.000 -0.340 0.000 1.065 346 I HN 0.568 nan 8.210 nan 0.000 0.418 347 S N -0.222 115.477 115.700 -0.002 0.000 2.558 347 S HA 0.006 4.473 4.470 -0.006 0.000 0.217 347 S C 0.756 175.399 174.600 0.072 0.000 0.975 347 S CA -0.476 57.741 58.200 0.028 0.000 0.912 347 S CB -0.800 62.417 63.200 0.028 0.000 0.776 347 S HN 0.199 nan 8.310 nan 0.000 0.526 348 F N 3.145 123.089 119.950 -0.011 0.000 2.608 348 F HA 0.387 4.910 4.527 -0.006 0.000 0.380 348 F C -0.390 175.419 175.800 0.014 0.000 1.083 348 F CA -0.320 57.686 58.000 0.011 0.000 1.266 348 F CB 0.600 39.614 39.000 0.023 0.000 1.076 348 F HN -0.052 nan 8.300 nan 0.000 0.574 349 V N 8.261 127.625 119.914 -0.916 0.000 2.444 349 V HA 0.352 4.468 4.120 -0.006 0.000 0.294 349 V C -1.976 173.469 176.094 -1.082 0.000 1.022 349 V CA -1.658 60.220 62.300 -0.704 0.000 0.850 349 V CB 1.393 33.009 31.823 -0.344 0.000 0.992 349 V HN 0.693 nan 8.190 nan 0.000 0.426 350 P HA 0.338 nan 4.420 nan 0.000 0.272 350 P C -2.436 174.754 177.300 -0.184 0.000 1.230 350 P CA -0.849 62.059 63.100 -0.319 0.000 0.788 350 P CB 0.038 31.756 31.700 0.029 0.000 0.949 351 P HA 0.000 nan 4.420 nan 0.000 0.216 351 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 351 P CB 0.000 31.717 31.700 0.028 0.000 0.726