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 3kf7_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLXXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.370 176.300 0.117 0.000 0.893 5 R CA 0.000 56.176 56.100 0.126 0.000 0.921 5 R CB 0.000 30.385 30.300 0.141 0.000 0.687 6 P HA 0.268 nan 4.420 nan 0.000 0.275 6 P C -0.844 176.516 177.300 0.100 0.000 1.266 6 P CA -0.326 62.786 63.100 0.021 0.000 0.793 6 P CB 0.580 32.203 31.700 -0.128 0.000 1.074 7 T N 0.657 115.228 114.554 0.028 0.000 2.780 7 T HA 0.371 4.721 4.350 0.001 0.000 0.294 7 T C -0.116 174.628 174.700 0.074 0.000 0.949 7 T CA 0.072 62.240 62.100 0.113 0.000 1.074 7 T CB -0.079 68.829 68.868 0.067 0.000 0.910 7 T HN 0.131 nan 8.240 nan 0.000 0.501 8 F N 2.889 122.865 119.950 0.043 0.000 2.397 8 F HA 0.558 5.085 4.527 0.001 0.000 0.331 8 F C 0.117 176.003 175.800 0.143 0.000 1.090 8 F CA -1.031 56.993 58.000 0.041 0.000 1.065 8 F CB 0.976 39.974 39.000 -0.003 0.000 1.184 8 F HN 0.597 nan 8.300 nan 0.000 0.499 9 Y N 0.108 120.490 120.300 0.136 0.000 2.602 9 Y HA 0.822 5.373 4.550 0.001 0.000 0.342 9 Y C -1.065 174.928 175.900 0.154 0.000 1.029 9 Y CA -1.856 56.316 58.100 0.119 0.000 1.080 9 Y CB 1.252 39.748 38.460 0.061 0.000 1.284 9 Y HN 0.593 nan 8.280 nan 0.000 0.485 10 R N 1.799 122.401 120.500 0.169 0.000 2.686 10 R HA 0.573 4.914 4.340 0.001 0.000 0.286 10 R C -1.569 174.826 176.300 0.159 0.000 0.969 10 R CA -0.608 55.557 56.100 0.108 0.000 0.898 10 R CB 1.790 32.169 30.300 0.133 0.000 1.183 10 R HN 1.003 nan 8.270 nan 0.000 0.456 11 Q N 1.685 121.577 119.800 0.153 0.000 2.522 11 Q HA 0.322 4.663 4.340 0.001 0.000 0.285 11 Q C -1.513 174.604 176.000 0.195 0.000 0.982 11 Q CA -1.118 54.786 55.803 0.169 0.000 0.805 11 Q CB 1.747 30.587 28.738 0.170 0.000 1.457 11 Q HN 0.374 nan 8.270 nan 0.000 0.394 12 E N 1.641 121.935 120.200 0.157 0.000 2.216 12 E HA 0.503 4.854 4.350 0.001 0.000 0.279 12 E C -1.442 175.246 176.600 0.147 0.000 0.997 12 E CA -0.575 55.925 56.400 0.165 0.000 0.817 12 E CB 1.206 30.974 29.700 0.115 0.000 1.096 12 E HN 0.602 nan 8.360 nan 0.000 0.393 13 L N 4.381 125.719 121.223 0.192 0.000 2.504 13 L HA 0.248 4.589 4.340 0.001 0.000 0.265 13 L C -0.525 176.430 176.870 0.142 0.000 0.975 13 L CA -0.682 54.225 54.840 0.113 0.000 0.864 13 L CB 1.189 43.236 42.059 -0.021 0.000 1.212 13 L HN 0.522 nan 8.230 nan 0.000 0.416 14 N N 2.646 121.399 118.700 0.088 0.000 2.727 14 N HA -0.223 4.518 4.740 0.001 0.000 0.251 14 N C 0.680 176.242 175.510 0.087 0.000 1.040 14 N CA 1.186 54.282 53.050 0.077 0.000 0.712 14 N CB -0.678 37.852 38.487 0.071 0.000 0.912 14 N HN 0.736 nan 8.380 nan 0.000 0.545 15 K N -3.301 117.148 120.400 0.081 0.000 3.584 15 K HA -0.192 4.129 4.320 0.001 0.000 0.300 15 K C -0.747 175.903 176.600 0.083 0.000 1.285 15 K CA 2.143 58.471 56.287 0.068 0.000 1.008 15 K CB -1.569 30.957 32.500 0.044 0.000 1.271 15 K HN 0.532 nan 8.250 nan 0.000 0.447 16 T N 0.930 115.568 114.554 0.139 0.000 2.824 16 T HA 0.643 4.994 4.350 0.001 0.000 0.280 16 T C 0.410 175.257 174.700 0.245 0.000 0.995 16 T CA -0.595 61.595 62.100 0.150 0.000 1.009 16 T CB 1.139 70.124 68.868 0.193 0.000 0.955 16 T HN 0.191 nan 8.240 nan 0.000 0.452 17 I N 2.227 122.871 120.570 0.124 0.000 2.472 17 I HA 0.405 4.576 4.170 0.001 0.000 0.290 17 I C -0.804 175.398 176.117 0.142 0.000 1.016 17 I CA -0.500 60.903 61.300 0.172 0.000 1.348 17 I CB 0.935 38.989 38.000 0.090 0.000 1.417 17 I HN 0.545 nan 8.210 nan 0.000 0.521 18 W N 4.119 125.492 121.300 0.123 0.000 2.683 18 W HA 0.455 5.116 4.660 0.001 0.000 0.329 18 W C -0.578 175.983 176.519 0.069 0.000 1.037 18 W CA -0.377 57.076 57.345 0.179 0.000 1.232 18 W CB 1.390 30.925 29.460 0.124 0.000 1.390 18 W HN 0.327 nan 8.180 nan 0.000 0.465 19 E N 3.237 123.589 120.200 0.252 0.000 2.255 19 E HA 0.410 4.761 4.350 0.001 0.000 0.245 19 E C -0.716 175.930 176.600 0.077 0.000 0.909 19 E CA -0.620 55.868 56.400 0.145 0.000 0.747 19 E CB 1.483 31.308 29.700 0.208 0.000 1.215 19 E HN 0.313 nan 8.360 nan 0.000 0.424 20 V N 0.203 120.024 119.914 -0.155 0.000 3.074 20 V HA 0.693 4.814 4.120 0.001 0.000 0.314 20 V C -2.857 172.759 176.094 -0.797 0.000 1.117 20 V CA -3.153 58.866 62.300 -0.467 0.000 1.014 20 V CB 1.942 33.617 31.823 -0.247 0.000 1.057 20 V HN 0.265 nan 8.190 nan 0.000 0.438 21 P HA 0.198 nan 4.420 nan 0.000 0.269 21 P C 0.136 177.270 177.300 -0.277 0.000 1.209 21 P CA 0.178 62.715 63.100 -0.937 0.000 0.776 21 P CB 0.543 31.682 31.700 -0.936 0.000 0.876 22 E N 3.929 124.064 120.200 -0.109 0.000 2.209 22 E HA -0.257 4.094 4.350 0.001 0.000 0.196 22 E C 1.562 178.117 176.600 -0.075 0.000 0.993 22 E CA 1.455 57.878 56.400 0.038 0.000 0.819 22 E CB -1.019 28.651 29.700 -0.050 0.000 0.745 22 E HN 0.481 nan 8.360 nan 0.000 0.477 23 R N 0.101 120.446 120.500 -0.258 0.000 2.193 23 R HA -0.116 4.225 4.340 0.001 0.000 0.229 23 R C 0.137 176.221 176.300 -0.360 0.000 1.110 23 R CA 0.893 56.780 56.100 -0.354 0.000 0.988 23 R CB -0.806 29.180 30.300 -0.524 0.000 0.871 23 R HN 0.253 nan 8.270 nan 0.000 0.458 24 Y N 1.798 122.095 120.300 -0.005 0.000 2.383 24 Y HA 0.303 4.853 4.550 0.001 0.000 0.344 24 Y C 0.271 176.273 175.900 0.171 0.000 0.986 24 Y CA -0.965 57.169 58.100 0.056 0.000 1.175 24 Y CB 0.907 39.375 38.460 0.014 0.000 1.152 24 Y HN 0.024 nan 8.280 nan 0.000 0.511 25 Q N 1.736 121.724 119.800 0.314 0.000 2.445 25 Q HA 0.312 4.653 4.340 0.001 0.000 0.281 25 Q C -0.245 175.882 176.000 0.211 0.000 1.101 25 Q CA -0.978 54.969 55.803 0.241 0.000 0.833 25 Q CB 1.703 30.535 28.738 0.157 0.000 1.416 25 Q HN 0.729 nan 8.270 nan 0.000 0.451 26 N N 0.243 119.020 118.700 0.128 0.000 2.738 26 N HA -0.190 4.550 4.740 0.001 0.000 0.249 26 N C -0.945 174.596 175.510 0.052 0.000 1.047 26 N CA 0.347 53.439 53.050 0.070 0.000 0.707 26 N CB -1.345 37.169 38.487 0.044 0.000 0.937 26 N HN 0.346 nan 8.380 nan 0.000 0.545 27 L N 0.419 121.661 121.223 0.031 0.000 2.462 27 L HA 0.194 4.535 4.340 0.001 0.000 0.272 27 L C 0.972 177.764 176.870 -0.130 0.000 1.166 27 L CA 0.803 55.587 54.840 -0.094 0.000 0.880 27 L CB 1.099 43.031 42.059 -0.212 0.000 1.142 27 L HN 0.243 nan 8.230 nan 0.000 0.473 28 S N 4.788 120.402 115.700 -0.143 0.000 2.594 28 S HA 0.662 5.133 4.470 0.001 0.000 0.296 28 S C -2.684 171.831 174.600 -0.142 0.000 1.124 28 S CA -1.504 56.627 58.200 -0.115 0.000 1.011 28 S CB 1.419 64.587 63.200 -0.053 0.000 1.016 28 S HN 0.258 nan 8.310 nan 0.000 0.485 29 P HA 0.089 nan 4.420 nan 0.000 0.267 29 P C 0.693 177.967 177.300 -0.043 0.000 1.205 29 P CA -0.273 62.769 63.100 -0.097 0.000 0.765 29 P CB 0.740 32.411 31.700 -0.047 0.000 0.828 30 V N 0.844 120.745 119.914 -0.022 0.000 3.612 30 V HA 0.634 4.755 4.120 0.001 0.000 0.268 30 V C 0.593 176.693 176.094 0.011 0.000 1.365 30 V CA 0.742 63.040 62.300 -0.003 0.000 1.044 30 V CB -0.111 31.712 31.823 0.000 0.000 0.820 30 V HN 0.665 nan 8.190 nan 0.000 0.444 31 G N -0.666 108.149 108.800 0.025 0.000 2.338 31 G HA2 0.416 4.376 3.960 0.001 0.000 0.295 31 G HA3 0.416 4.376 3.960 0.001 0.000 0.295 31 G C -1.286 173.636 174.900 0.038 0.000 1.461 31 G CA -0.130 44.985 45.100 0.024 0.000 0.817 31 G HN 0.057 nan 8.290 nan 0.000 0.556 32 S N 0.047 115.756 115.700 0.016 0.000 2.642 32 S HA 0.511 4.982 4.470 0.001 0.000 0.309 32 S C 0.687 175.274 174.600 -0.023 0.000 1.125 32 S CA 0.230 58.430 58.200 0.000 0.000 1.055 32 S CB 0.785 63.973 63.200 -0.019 0.000 1.157 32 S HN 1.269 nan 8.310 nan 0.000 0.513 33 G N 2.267 111.059 108.800 -0.014 0.000 4.477 33 G HA2 0.559 4.519 3.960 0.001 0.000 0.319 33 G HA3 0.559 4.519 3.960 0.001 0.000 0.319 33 G C 0.134 175.011 174.900 -0.039 0.000 1.391 33 G CA -0.096 44.990 45.100 -0.023 0.000 1.261 33 G HN 1.152 nan 8.290 nan 0.000 0.556 34 A N 0.786 123.555 122.820 -0.084 0.000 2.416 34 A HA -0.091 4.230 4.320 0.001 0.000 0.679 34 A C 0.610 178.169 177.584 -0.042 0.000 0.152 34 A CA 0.083 52.047 52.037 -0.122 0.000 0.074 34 A CB -2.078 16.912 19.000 -0.017 0.000 3.935 34 A HN 1.787 nan 8.150 nan 0.000 0.542 35 Y N -1.498 118.718 120.300 -0.140 0.000 3.027 35 Y HA -0.048 4.502 4.550 0.001 0.000 0.216 35 Y C 1.587 177.374 175.900 -0.189 0.000 1.149 35 Y CA 2.135 60.123 58.100 -0.186 0.000 1.127 35 Y CB -1.341 36.962 38.460 -0.262 0.000 1.244 35 Y HN 2.486 nan 8.280 nan 0.000 0.565 36 G N -1.812 106.948 108.800 -0.067 0.000 2.336 36 G HA2 0.440 4.401 3.960 0.001 0.000 0.300 36 G HA3 0.440 4.401 3.960 0.001 0.000 0.300 36 G C -1.291 173.577 174.900 -0.055 0.000 1.375 36 G CA -0.496 44.542 45.100 -0.103 0.000 0.885 36 G HN 0.155 nan 8.290 nan 0.000 0.599 37 S N -1.651 114.030 115.700 -0.032 0.000 2.607 37 S HA 0.846 5.317 4.470 0.001 0.000 0.303 37 S C -0.453 174.317 174.600 0.285 0.000 1.086 37 S CA -0.613 57.662 58.200 0.126 0.000 0.995 37 S CB 1.923 65.254 63.200 0.218 0.000 1.084 37 S HN 1.035 nan 8.310 nan 0.000 0.507 38 V N 1.409 121.506 119.914 0.305 0.000 2.638 38 V HA 0.491 4.611 4.120 0.001 0.000 0.306 38 V C -0.673 175.493 176.094 0.120 0.000 1.052 38 V CA -0.664 61.791 62.300 0.258 0.000 0.885 38 V CB 1.476 33.365 31.823 0.111 0.000 0.999 38 V HN 0.997 nan 8.190 nan 0.000 0.424 39 C N 3.249 122.542 119.300 -0.012 0.000 2.493 39 C HA 0.873 5.334 4.460 0.001 0.000 0.326 39 C C 0.719 175.650 174.990 -0.099 0.000 1.200 39 C CA -0.739 58.135 59.018 -0.241 0.000 1.739 39 C CB 1.444 28.756 27.740 -0.714 0.000 2.300 39 C HN 1.018 nan 8.230 nan 0.000 0.500 40 A N 1.938 124.713 122.820 -0.074 0.000 2.331 40 A HA 0.813 5.134 4.320 0.001 0.000 0.283 40 A C 0.005 177.584 177.584 -0.008 0.000 1.142 40 A CA 0.092 52.121 52.037 -0.014 0.000 0.812 40 A CB 0.368 19.373 19.000 0.009 0.000 1.074 40 A HN 1.416 nan 8.150 nan 0.000 0.497 41 A N 1.281 124.129 122.820 0.048 0.000 2.530 41 A HA 0.779 5.100 4.320 0.001 0.000 0.288 41 A C -1.284 176.429 177.584 0.215 0.000 1.172 41 A CA -0.482 51.627 52.037 0.119 0.000 0.733 41 A CB 0.922 19.989 19.000 0.111 0.000 1.320 41 A HN 1.378 nan 8.150 nan 0.000 0.419 42 F N 1.121 121.138 119.950 0.113 0.000 2.444 42 F HA 0.517 5.045 4.527 0.001 0.000 0.342 42 F C -0.466 175.422 175.800 0.147 0.000 1.121 42 F CA -0.599 57.463 58.000 0.104 0.000 0.997 42 F CB 1.393 40.426 39.000 0.057 0.000 1.130 42 F HN 0.514 nan 8.300 nan 0.000 0.454 43 D N 4.174 124.315 120.400 -0.433 0.000 2.411 43 D HA 0.092 4.733 4.640 0.001 0.000 0.225 43 D C 1.268 177.224 176.300 -0.573 0.000 1.156 43 D CA 0.060 53.882 54.000 -0.298 0.000 0.874 43 D CB 1.269 42.008 40.800 -0.101 0.000 1.034 43 D HN 0.713 nan 8.370 nan 0.000 0.502 44 T N 1.279 115.665 114.554 -0.279 0.000 2.881 44 T HA -0.191 4.160 4.350 0.001 0.000 0.270 44 T C 1.692 176.320 174.700 -0.120 0.000 1.068 44 T CA 0.960 63.015 62.100 -0.075 0.000 1.131 44 T CB -0.004 68.894 68.868 0.051 0.000 0.871 44 T HN 0.357 nan 8.240 nan 0.000 0.479 45 K N 1.186 121.479 120.400 -0.178 0.000 2.026 45 K HA -0.121 4.200 4.320 0.001 0.000 0.208 45 K C 2.458 178.997 176.600 -0.101 0.000 1.048 45 K CA 1.906 58.117 56.287 -0.127 0.000 0.929 45 K CB -0.297 32.117 32.500 -0.142 0.000 0.713 45 K HN 0.646 nan 8.250 nan 0.000 0.439 46 T N -4.208 110.264 114.554 -0.138 0.000 3.037 46 T HA 0.198 4.548 4.350 0.001 0.000 0.251 46 T C 1.285 175.915 174.700 -0.116 0.000 1.079 46 T CA 0.538 62.579 62.100 -0.098 0.000 1.067 46 T CB 0.556 69.379 68.868 -0.075 0.000 0.948 46 T HN 0.365 nan 8.240 nan 0.000 0.496 47 G N 1.421 110.069 108.800 -0.254 0.000 2.148 47 G HA2 -0.201 3.760 3.960 0.001 0.000 0.254 47 G HA3 -0.201 3.760 3.960 0.001 0.000 0.254 47 G C -0.107 174.619 174.900 -0.289 0.000 0.981 47 G CA 0.382 45.334 45.100 -0.247 0.000 0.670 47 G HN 0.633 nan 8.290 nan 0.000 0.528 48 L N -0.337 120.688 121.223 -0.330 0.000 2.334 48 L HA 0.616 4.957 4.340 0.001 0.000 0.272 48 L C 1.066 177.837 176.870 -0.166 0.000 1.020 48 L CA -1.239 53.527 54.840 -0.123 0.000 0.812 48 L CB 1.245 43.321 42.059 0.029 0.000 1.264 48 L HN 0.040 nan 8.230 nan 0.000 0.439 49 R N 1.107 121.623 120.500 0.027 0.000 2.438 49 R HA 0.451 4.791 4.340 0.001 0.000 0.287 49 R C -0.646 175.701 176.300 0.078 0.000 1.077 49 R CA -0.358 55.793 56.100 0.085 0.000 1.034 49 R CB 1.247 31.630 30.300 0.138 0.000 0.993 49 R HN 0.484 nan 8.270 nan 0.000 0.459 50 V N -1.192 118.763 119.914 0.068 0.000 3.001 50 V HA 0.876 4.997 4.120 0.001 0.000 0.314 50 V C -0.561 175.554 176.094 0.036 0.000 1.099 50 V CA -1.209 61.119 62.300 0.048 0.000 0.989 50 V CB 2.009 33.844 31.823 0.021 0.000 1.040 50 V HN 0.813 nan 8.190 nan 0.000 0.434 51 A N 2.289 125.125 122.820 0.027 0.000 2.288 51 A HA 0.836 5.156 4.320 0.001 0.000 0.320 51 A C -0.572 177.021 177.584 0.015 0.000 1.217 51 A CA -0.621 51.432 52.037 0.026 0.000 0.840 51 A CB 1.197 20.221 19.000 0.039 0.000 1.179 51 A HN 1.391 nan 8.150 nan 0.000 0.504 52 V N 3.172 123.118 119.914 0.052 0.000 2.409 52 V HA 0.418 4.539 4.120 0.001 0.000 0.291 52 V C 0.114 176.380 176.094 0.287 0.000 1.020 52 V CA -0.679 61.704 62.300 0.138 0.000 0.848 52 V CB 1.391 33.349 31.823 0.225 0.000 0.990 52 V HN 0.888 nan 8.190 nan 0.000 0.430 53 K N 4.469 124.956 120.400 0.145 0.000 2.235 53 K HA 0.453 4.774 4.320 0.001 0.000 0.266 53 K C -0.524 175.979 176.600 -0.161 0.000 0.980 53 K CA -0.700 55.628 56.287 0.069 0.000 0.849 53 K CB 1.331 33.813 32.500 -0.030 0.000 1.098 53 K HN 0.673 nan 8.250 nan 0.000 0.445 54 K N 6.591 126.748 120.400 -0.404 0.000 2.253 54 K HA 0.228 4.548 4.320 0.001 0.000 0.277 54 K C -0.289 175.948 176.600 -0.605 0.000 1.053 54 K CA -0.555 55.172 56.287 -0.933 0.000 0.892 54 K CB 0.634 32.224 32.500 -1.516 0.000 1.102 54 K HN 0.611 nan 8.250 nan 0.000 0.469 55 L N 2.659 123.548 121.223 -0.557 0.000 2.456 55 L HA 0.060 4.401 4.340 0.001 0.000 0.272 55 L C 0.409 177.064 176.870 -0.359 0.000 1.189 55 L CA 0.024 54.633 54.840 -0.386 0.000 0.846 55 L CB 1.206 43.037 42.059 -0.381 0.000 1.111 55 L HN 0.660 nan 8.230 nan 0.000 0.475 56 S N 3.416 118.976 115.700 -0.233 0.000 2.452 56 S HA 0.236 4.707 4.470 0.001 0.000 0.284 56 S C -0.034 174.499 174.600 -0.111 0.000 1.171 56 S CA -0.640 57.460 58.200 -0.167 0.000 1.064 56 S CB 0.467 63.614 63.200 -0.089 0.000 0.967 56 S HN 0.540 nan 8.310 nan 0.000 0.484 57 R N 1.830 122.248 120.500 -0.137 0.000 3.225 57 R HA -0.135 4.205 4.340 0.001 0.000 0.245 57 R C -2.163 174.069 176.300 -0.114 0.000 0.928 57 R CA 0.289 56.330 56.100 -0.100 0.000 0.632 57 R CB -2.190 28.087 30.300 -0.037 0.000 1.038 57 R HN 0.542 nan 8.270 nan 0.000 0.461 58 P HA -0.161 nan 4.420 nan 0.000 0.219 58 P C 0.582 177.384 177.300 -0.831 0.000 1.146 58 P CA 1.345 64.002 63.100 -0.739 0.000 0.808 58 P CB 0.006 30.985 31.700 -1.202 0.000 0.779 59 F N -0.738 119.183 119.950 -0.049 0.000 2.850 59 F HA 0.345 4.872 4.527 0.001 0.000 0.329 59 F C 2.240 178.013 175.800 -0.045 0.000 1.182 59 F CA -0.565 57.415 58.000 -0.034 0.000 1.270 59 F CB -0.113 38.842 39.000 -0.075 0.000 0.979 59 F HN -0.152 nan 8.300 nan 0.000 0.506 60 Q N 1.320 121.116 119.800 -0.007 0.000 2.167 60 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 60 Q C 0.543 176.483 176.000 -0.100 0.000 0.970 60 Q CA 1.349 57.073 55.803 -0.132 0.000 0.855 60 Q CB 0.377 28.865 28.738 -0.416 0.000 0.911 60 Q HN 0.498 nan 8.270 nan 0.000 0.438 61 S N -2.821 112.857 115.700 -0.037 0.000 2.636 61 S HA 0.270 4.740 4.470 0.001 0.000 0.268 61 S C 0.547 175.204 174.600 0.095 0.000 1.159 61 S CA -0.786 57.419 58.200 0.009 0.000 0.815 61 S CB -0.083 63.090 63.200 -0.045 0.000 1.130 61 S HN 0.173 nan 8.310 nan 0.000 0.471 62 I N 1.013 121.644 120.570 0.102 0.000 2.286 62 I HA -0.134 4.037 4.170 0.001 0.000 0.248 62 I C 1.904 178.047 176.117 0.042 0.000 1.115 62 I CA 1.043 62.430 61.300 0.145 0.000 1.392 62 I CB -0.308 37.792 38.000 0.167 0.000 1.065 62 I HN 0.579 nan 8.210 nan 0.000 0.418 63 I N 0.256 120.852 120.570 0.044 0.000 2.179 63 I HA -0.302 3.869 4.170 0.001 0.000 0.242 63 I C 2.584 178.697 176.117 -0.008 0.000 1.088 63 I CA 1.950 63.256 61.300 0.010 0.000 1.357 63 I CB -1.493 36.550 38.000 0.072 0.000 1.051 63 I HN 0.282 nan 8.210 nan 0.000 0.409 64 H N 0.837 119.844 119.070 -0.104 0.000 2.353 64 H HA -0.005 4.552 4.556 0.001 0.000 0.300 64 H C 2.265 177.490 175.328 -0.172 0.000 1.090 64 H CA 1.612 57.570 56.048 -0.149 0.000 1.327 64 H CB -0.245 29.447 29.762 -0.117 0.000 1.383 64 H HN 0.321 nan 8.280 nan 0.000 0.508 65 A N 0.604 123.463 122.820 0.065 0.000 1.898 65 A HA -0.179 4.142 4.320 0.001 0.000 0.216 65 A C 2.234 179.745 177.584 -0.122 0.000 1.181 65 A CA 1.717 53.855 52.037 0.169 0.000 0.620 65 A CB -0.392 18.854 19.000 0.410 0.000 0.819 65 A HN 0.370 nan 8.150 nan 0.000 0.442 66 K N -0.496 119.572 120.400 -0.553 0.000 2.057 66 K HA -0.153 4.168 4.320 0.001 0.000 0.206 66 K C 2.381 178.722 176.600 -0.431 0.000 1.050 66 K CA 1.240 56.945 56.287 -0.970 0.000 0.935 66 K CB -0.199 31.679 32.500 -1.036 0.000 0.715 66 K HN 0.406 nan 8.250 nan 0.000 0.439 67 R N 0.284 120.584 120.500 -0.333 0.000 2.083 67 R HA -0.126 4.215 4.340 0.001 0.000 0.237 67 R C 1.750 177.881 176.300 -0.283 0.000 1.137 67 R CA 2.124 58.028 56.100 -0.327 0.000 0.951 67 R CB -0.569 29.447 30.300 -0.474 0.000 0.851 67 R HN 0.208 nan 8.270 nan 0.000 0.434 68 T N 0.389 114.795 114.554 -0.246 0.000 2.708 68 T HA -0.200 4.151 4.350 0.001 0.000 0.266 68 T C 1.443 176.113 174.700 -0.050 0.000 1.037 68 T CA 1.660 63.648 62.100 -0.186 0.000 1.146 68 T CB -0.528 68.202 68.868 -0.231 0.000 0.865 68 T HN 0.388 nan 8.240 nan 0.000 0.435 69 Y N 2.216 122.448 120.300 -0.113 0.000 2.145 69 Y HA -0.134 4.416 4.550 0.001 0.000 0.286 69 Y C 2.705 178.456 175.900 -0.250 0.000 1.145 69 Y CA 1.593 59.624 58.100 -0.115 0.000 1.148 69 Y CB -0.315 38.099 38.460 -0.076 0.000 0.981 69 Y HN -0.018 nan 8.280 nan 0.000 0.507 70 R N 0.485 120.824 120.500 -0.268 0.000 2.096 70 R HA -0.261 4.080 4.340 0.001 0.000 0.240 70 R C 2.361 178.577 176.300 -0.139 0.000 1.139 70 R CA 2.177 58.172 56.100 -0.175 0.000 0.952 70 R CB -0.538 29.799 30.300 0.061 0.000 0.854 70 R HN 0.578 nan 8.270 nan 0.000 0.436 71 E N 0.018 120.117 120.200 -0.169 0.000 2.051 71 E HA -0.224 4.127 4.350 0.001 0.000 0.192 71 E C 2.013 178.540 176.600 -0.122 0.000 0.991 71 E CA 1.318 57.622 56.400 -0.161 0.000 0.799 71 E CB -0.107 29.468 29.700 -0.208 0.000 0.748 71 E HN 0.291 nan 8.360 nan 0.000 0.449 72 L N 1.274 122.408 121.223 -0.148 0.000 2.017 72 L HA -0.143 4.198 4.340 0.001 0.000 0.208 72 L C 2.261 179.073 176.870 -0.097 0.000 1.073 72 L CA 1.656 56.430 54.840 -0.110 0.000 0.745 72 L CB -0.519 41.489 42.059 -0.085 0.000 0.894 72 L HN 0.033 nan 8.230 nan 0.000 0.432 73 R N -0.334 120.023 120.500 -0.239 0.000 2.083 73 R HA -0.145 4.196 4.340 0.001 0.000 0.237 73 R C 2.347 178.720 176.300 0.122 0.000 1.137 73 R CA 1.849 57.869 56.100 -0.134 0.000 0.951 73 R CB -1.169 28.896 30.300 -0.391 0.000 0.851 73 R HN 0.411 nan 8.270 nan 0.000 0.434 74 L N 0.523 121.814 121.223 0.113 0.000 1.989 74 L HA -0.185 4.156 4.340 0.001 0.000 0.211 74 L C 2.548 179.535 176.870 0.195 0.000 1.071 74 L CA 1.269 56.184 54.840 0.125 0.000 0.749 74 L CB -0.435 41.725 42.059 0.169 0.000 0.890 74 L HN 0.138 nan 8.230 nan 0.000 0.431 75 L N -0.708 120.618 121.223 0.170 0.000 2.141 75 L HA -0.220 4.121 4.340 0.001 0.000 0.209 75 L C 2.533 179.513 176.870 0.184 0.000 1.094 75 L CA 1.214 56.171 54.840 0.196 0.000 0.763 75 L CB -0.423 41.690 42.059 0.090 0.000 0.908 75 L HN 0.237 nan 8.230 nan 0.000 0.437 76 K N -1.294 119.213 120.400 0.179 0.000 2.211 76 K HA -0.181 4.140 4.320 0.001 0.000 0.203 76 K C 2.033 178.765 176.600 0.219 0.000 1.050 76 K CA 0.835 57.265 56.287 0.239 0.000 0.945 76 K CB -0.096 32.549 32.500 0.243 0.000 0.732 76 K HN 0.383 nan 8.250 nan 0.000 0.451 77 H N -0.472 118.658 119.070 0.099 0.000 2.465 77 H HA 0.117 4.673 4.556 0.001 0.000 0.289 77 H C 0.157 175.526 175.328 0.069 0.000 1.022 77 H CA 0.200 56.285 56.048 0.063 0.000 1.340 77 H CB 0.484 30.217 29.762 -0.048 0.000 1.437 77 H HN -0.010 nan 8.280 nan 0.000 0.539 78 M N 2.213 121.874 119.600 0.102 0.000 2.292 78 M HA 0.072 4.553 4.480 0.001 0.000 0.342 78 M C -0.349 175.964 176.300 0.022 0.000 1.538 78 M CA 0.759 56.105 55.300 0.077 0.000 1.163 78 M CB 0.103 32.658 32.600 -0.075 0.000 1.823 78 M HN 0.027 nan 8.290 nan 0.000 0.462 79 K N 3.152 123.543 120.400 -0.015 0.000 2.753 79 K HA 0.381 4.701 4.320 0.001 0.000 0.185 79 K C -1.123 175.301 176.600 -0.294 0.000 1.071 79 K CA -0.351 55.878 56.287 -0.097 0.000 0.999 79 K CB 1.068 33.542 32.500 -0.043 0.000 1.244 79 K HN 0.647 nan 8.250 nan 0.000 0.594 80 H N 0.343 119.130 119.070 -0.471 0.000 3.085 80 H HA 0.038 4.595 4.556 0.002 0.000 0.356 80 H C 0.649 175.786 175.328 -0.318 0.000 1.178 80 H CA -0.581 55.114 56.048 -0.588 0.000 1.214 80 H CB 1.427 30.479 29.762 -1.183 0.000 1.881 80 H HN 0.374 nan 8.280 nan 0.000 0.538 81 E N 2.503 122.382 120.200 -0.534 0.000 2.338 81 E HA -0.145 4.206 4.350 0.001 0.000 0.197 81 E C -0.141 176.407 176.600 -0.085 0.000 1.007 81 E CA 1.160 57.413 56.400 -0.245 0.000 0.849 81 E CB -0.068 29.483 29.700 -0.248 0.000 0.774 81 E HN 0.648 nan 8.360 nan 0.000 0.506 82 N N 0.291 119.054 118.700 0.104 0.000 2.238 82 N HA 0.152 4.893 4.740 0.001 0.000 0.222 82 N C -1.064 174.459 175.510 0.022 0.000 1.133 82 N CA -0.133 52.963 53.050 0.076 0.000 0.854 82 N CB 1.427 39.945 38.487 0.051 0.000 1.041 82 N HN -0.107 nan 8.380 nan 0.000 0.510 83 V N 1.687 121.605 119.914 0.007 0.000 2.686 83 V HA 0.355 4.476 4.120 0.001 0.000 0.306 83 V C -0.020 176.092 176.094 0.029 0.000 1.065 83 V CA -1.359 60.898 62.300 -0.071 0.000 0.894 83 V CB 1.879 33.510 31.823 -0.319 0.000 1.004 83 V HN 0.133 nan 8.190 nan 0.000 0.424 84 I N 1.876 122.560 120.570 0.189 0.000 2.710 84 I HA 0.702 4.872 4.170 0.001 0.000 0.286 84 I C 0.604 176.858 176.117 0.228 0.000 1.181 84 I CA 0.841 62.273 61.300 0.219 0.000 1.430 84 I CB 0.357 38.495 38.000 0.229 0.000 1.367 84 I HN 0.677 nan 8.210 nan 0.000 0.577 85 G N 5.989 114.883 108.800 0.158 0.000 3.105 85 G HA2 0.652 4.613 3.960 0.001 0.000 0.277 85 G HA3 0.652 4.613 3.960 0.001 0.000 0.277 85 G C -1.089 173.887 174.900 0.127 0.000 1.375 85 G CA -1.218 43.971 45.100 0.149 0.000 0.962 85 G HN 0.651 nan 8.290 nan 0.000 0.541 86 L N 0.982 122.293 121.223 0.147 0.000 2.275 86 L HA 0.339 4.679 4.340 0.001 0.000 0.288 86 L C 1.067 178.055 176.870 0.198 0.000 1.046 86 L CA -0.553 54.360 54.840 0.122 0.000 0.805 86 L CB 1.741 43.853 42.059 0.088 0.000 1.193 86 L HN 0.427 nan 8.230 nan 0.000 0.426 87 L N 1.429 122.709 121.223 0.094 0.000 2.209 87 L HA 0.137 4.478 4.340 0.001 0.000 0.207 87 L C 0.158 177.191 176.870 0.271 0.000 1.094 87 L CA 0.856 55.771 54.840 0.125 0.000 0.790 87 L CB -0.007 42.032 42.059 -0.034 0.000 0.932 87 L HN 0.649 nan 8.230 nan 0.000 0.447 88 D N -1.923 118.516 120.400 0.065 0.000 2.663 88 D HA 0.466 5.107 4.640 0.001 0.000 0.233 88 D C -1.510 174.558 176.300 -0.386 0.000 1.240 88 D CA -0.171 53.800 54.000 -0.049 0.000 0.774 88 D CB 2.581 43.542 40.800 0.268 0.000 1.443 88 D HN -0.332 nan 8.370 nan 0.000 0.441 89 V N 2.488 122.108 119.914 -0.490 0.000 2.808 89 V HA 0.781 4.901 4.120 0.001 0.000 0.308 89 V C -0.913 175.180 176.094 -0.000 0.000 1.099 89 V CA -0.760 61.338 62.300 -0.337 0.000 0.920 89 V CB 1.611 33.146 31.823 -0.479 0.000 1.014 89 V HN 0.537 nan 8.190 nan 0.000 0.425 90 F N 1.105 121.105 119.950 0.083 0.000 2.686 90 F HA 0.909 5.437 4.527 0.002 0.000 0.311 90 F C -0.720 175.283 175.800 0.338 0.000 1.128 90 F CA -0.818 57.304 58.000 0.203 0.000 0.946 90 F CB 2.006 41.142 39.000 0.227 0.000 1.336 90 F HN 0.473 nan 8.300 nan 0.000 0.457 91 T N 1.213 116.137 114.554 0.617 0.000 2.933 91 T HA 0.511 4.862 4.350 0.001 0.000 0.305 91 T C -2.399 172.538 174.700 0.395 0.000 1.092 91 T CA -1.808 60.631 62.100 0.566 0.000 1.008 91 T CB 1.993 71.203 68.868 0.571 0.000 1.102 91 T HN 0.556 nan 8.240 nan 0.000 0.469 92 P HA 0.182 nan 4.420 nan 0.000 0.229 92 P C 0.495 177.658 177.300 -0.228 0.000 1.160 92 P CA 0.114 62.914 63.100 -0.499 0.000 0.777 92 P CB -0.280 31.235 31.700 -0.308 0.000 0.814 93 A N 0.815 123.677 122.820 0.070 0.000 2.565 93 A HA -0.023 4.298 4.320 0.001 0.000 0.237 93 A C 1.572 179.204 177.584 0.080 0.000 1.053 93 A CA 0.129 52.237 52.037 0.118 0.000 0.755 93 A CB -0.261 18.919 19.000 0.299 0.000 0.980 93 A HN 0.049 nan 8.150 nan 0.000 0.506 94 R N 0.369 120.894 120.500 0.042 0.000 2.223 94 R HA 0.076 4.417 4.340 0.001 0.000 0.198 94 R C 0.526 176.874 176.300 0.080 0.000 0.984 94 R CA 1.074 57.204 56.100 0.049 0.000 1.018 94 R CB 0.061 30.370 30.300 0.016 0.000 0.945 94 R HN 0.937 nan 8.270 nan 0.000 0.479 95 S N -1.947 113.772 115.700 0.032 0.000 2.685 95 S HA 0.143 4.614 4.470 0.001 0.000 0.282 95 S C 0.376 174.768 174.600 -0.346 0.000 1.159 95 S CA -0.934 57.229 58.200 -0.061 0.000 0.833 95 S CB 1.032 64.200 63.200 -0.054 0.000 1.151 95 S HN 0.013 nan 8.310 nan 0.000 0.485 96 L N 1.508 122.367 121.223 -0.607 0.000 2.083 96 L HA 0.014 4.355 4.340 0.001 0.000 0.209 96 L C 2.607 179.303 176.870 -0.291 0.000 1.083 96 L CA 2.294 56.659 54.840 -0.791 0.000 0.752 96 L CB -1.063 40.627 42.059 -0.615 0.000 0.899 96 L HN 0.887 nan 8.230 nan 0.000 0.433 97 E N -0.593 119.500 120.200 -0.177 0.000 2.150 97 E HA -0.287 4.063 4.350 0.001 0.000 0.193 97 E C 1.623 178.191 176.600 -0.052 0.000 0.985 97 E CA 1.421 57.763 56.400 -0.096 0.000 0.814 97 E CB -0.621 29.037 29.700 -0.070 0.000 0.752 97 E HN 0.715 nan 8.360 nan 0.000 0.466 98 E N 0.001 120.181 120.200 -0.033 0.000 2.476 98 E HA 0.037 4.387 4.350 0.001 0.000 0.191 98 E C -0.599 176.053 176.600 0.087 0.000 1.064 98 E CA -0.425 55.984 56.400 0.014 0.000 0.866 98 E CB -0.059 29.649 29.700 0.013 0.000 0.952 98 E HN 0.161 nan 8.360 nan 0.000 0.492 99 F N 1.301 121.184 119.950 -0.110 0.000 2.405 99 F HA 0.165 4.693 4.527 0.001 0.000 0.358 99 F C 0.678 176.512 175.800 0.056 0.000 1.151 99 F CA -0.237 57.739 58.000 -0.040 0.000 1.161 99 F CB 0.384 39.272 39.000 -0.187 0.000 1.245 99 F HN -0.130 nan 8.300 nan 0.000 0.545 100 N N 2.847 121.464 118.700 -0.139 0.000 2.113 100 N HA 0.085 4.826 4.740 0.001 0.000 0.223 100 N C -1.443 173.962 175.510 -0.175 0.000 1.310 100 N CA 0.042 53.016 53.050 -0.126 0.000 0.896 100 N CB 0.492 38.957 38.487 -0.036 0.000 1.097 100 N HN 0.467 nan 8.380 nan 0.000 0.507 101 D N -0.081 120.230 120.400 -0.149 0.000 2.738 101 D HA 0.393 5.033 4.640 0.001 0.000 0.237 101 D C -0.965 175.320 176.300 -0.025 0.000 1.123 101 D CA -0.319 53.592 54.000 -0.148 0.000 0.856 101 D CB 2.953 43.729 40.800 -0.041 0.000 1.552 101 D HN -0.265 nan 8.370 nan 0.000 0.480 102 V N 2.355 122.136 119.914 -0.222 0.000 2.588 102 V HA 0.407 4.528 4.120 0.001 0.000 0.304 102 V C -1.173 174.661 176.094 -0.433 0.000 1.042 102 V CA -0.720 61.513 62.300 -0.112 0.000 0.877 102 V CB 1.418 33.197 31.823 -0.072 0.000 0.996 102 V HN 0.404 nan 8.190 nan 0.000 0.425 103 Y N 4.450 124.462 120.300 -0.480 0.000 2.376 103 Y HA 0.731 5.282 4.550 0.001 0.000 0.340 103 Y C -0.144 175.380 175.900 -0.626 0.000 0.965 103 Y CA -0.784 56.889 58.100 -0.712 0.000 1.078 103 Y CB 1.807 39.427 38.460 -1.399 0.000 1.193 103 Y HN 0.422 nan 8.280 nan 0.000 0.452 104 L N 4.278 125.345 121.223 -0.261 0.000 2.346 104 L HA 0.836 5.177 4.340 0.001 0.000 0.276 104 L C -0.744 176.048 176.870 -0.129 0.000 1.006 104 L CA -1.199 53.520 54.840 -0.203 0.000 0.817 104 L CB 1.939 43.902 42.059 -0.160 0.000 1.272 104 L HN 0.440 nan 8.230 nan 0.000 0.421 105 V N 1.283 121.127 119.914 -0.117 0.000 2.709 105 V HA 0.816 4.937 4.120 0.001 0.000 0.308 105 V C -0.780 175.287 176.094 -0.046 0.000 1.062 105 V CA 0.176 62.428 62.300 -0.080 0.000 0.901 105 V CB 2.231 33.963 31.823 -0.150 0.000 1.003 105 V HN 0.871 nan 8.190 nan 0.000 0.425 106 T N 3.055 117.594 114.554 -0.026 0.000 2.841 106 T HA 0.504 4.855 4.350 0.001 0.000 0.296 106 T C -0.880 173.826 174.700 0.010 0.000 1.166 106 T CA -0.448 61.648 62.100 -0.007 0.000 1.007 106 T CB 1.214 70.109 68.868 0.046 0.000 1.253 106 T HN 0.956 nan 8.240 nan 0.000 0.511 107 H N 1.191 120.287 119.070 0.043 0.000 3.034 107 H HA 0.242 4.799 4.556 0.001 0.000 0.324 107 H C 0.099 175.446 175.328 0.032 0.000 1.015 107 H CA -0.129 55.940 56.048 0.035 0.000 1.429 107 H CB 0.394 30.174 29.762 0.030 0.000 1.429 107 H HN 0.221 nan 8.280 nan 0.000 0.585 108 L N 4.370 125.691 121.223 0.163 0.000 2.369 108 L HA -0.010 4.331 4.340 0.001 0.000 0.279 108 L C 0.559 177.481 176.870 0.086 0.000 1.108 108 L CA 0.031 54.932 54.840 0.102 0.000 0.852 108 L CB 0.455 42.564 42.059 0.083 0.000 1.169 108 L HN 0.751 nan 8.230 nan 0.000 0.452 109 M N 3.272 122.911 119.600 0.066 0.000 2.216 109 M HA 0.255 4.736 4.480 0.001 0.000 0.264 109 M C 1.562 177.884 176.300 0.036 0.000 1.080 109 M CA 1.192 56.517 55.300 0.042 0.000 1.153 109 M CB -1.171 31.447 32.600 0.031 0.000 1.356 109 M HN 0.858 nan 8.290 nan 0.000 0.432 110 G N 0.148 108.969 108.800 0.035 0.000 2.184 110 G HA2 0.030 3.991 3.960 0.001 0.000 0.206 110 G HA3 0.030 3.991 3.960 0.001 0.000 0.206 110 G C 0.146 175.059 174.900 0.021 0.000 0.995 110 G CA 0.241 45.359 45.100 0.030 0.000 0.651 110 G HN 0.905 nan 8.290 nan 0.000 0.511 111 A N -0.407 122.424 122.820 0.017 0.000 2.601 111 A HA 0.702 5.023 4.320 0.001 0.000 0.291 111 A C -0.842 176.745 177.584 0.005 0.000 1.075 111 A CA 0.328 52.371 52.037 0.011 0.000 0.671 111 A CB 0.921 19.926 19.000 0.009 0.000 1.277 111 A HN 1.045 nan 8.150 nan 0.000 0.417 112 D N -0.199 120.202 120.400 0.000 0.000 2.440 112 D HA 0.415 5.055 4.640 0.001 0.000 0.258 112 D C 0.990 177.283 176.300 -0.012 0.000 1.092 112 D CA -0.758 53.237 54.000 -0.009 0.000 1.016 112 D CB 0.561 41.353 40.800 -0.014 0.000 1.141 112 D HN 0.339 nan 8.370 nan 0.000 0.552 113 L N -0.068 121.141 121.223 -0.024 0.000 2.079 113 L HA -0.173 4.167 4.340 0.001 0.000 0.210 113 L C 1.817 178.683 176.870 -0.007 0.000 1.081 113 L CA 1.316 56.143 54.840 -0.022 0.000 0.752 113 L CB -0.440 41.594 42.059 -0.040 0.000 0.896 113 L HN 0.524 nan 8.230 nan 0.000 0.433 114 N N 1.003 119.700 118.700 -0.005 0.000 2.104 114 N HA -0.247 4.493 4.740 0.001 0.000 0.190 114 N C 1.335 176.857 175.510 0.020 0.000 1.024 114 N CA 1.846 54.907 53.050 0.018 0.000 0.853 114 N CB -0.400 38.101 38.487 0.023 0.000 1.008 114 N HN 0.492 nan 8.380 nan 0.000 0.424 115 N N -0.066 118.641 118.700 0.011 0.000 2.588 115 N HA -0.103 4.638 4.740 0.001 0.000 0.190 115 N C 1.029 176.544 175.510 0.009 0.000 1.094 115 N CA 0.441 53.498 53.050 0.011 0.000 0.921 115 N CB 0.168 38.660 38.487 0.008 0.000 0.959 115 N HN 0.355 nan 8.380 nan 0.000 0.448 116 I N -1.395 119.179 120.570 0.007 0.000 3.445 116 I HA 0.033 4.204 4.170 0.001 0.000 0.288 116 I C 1.885 178.006 176.117 0.008 0.000 1.198 116 I CA 0.463 61.765 61.300 0.002 0.000 1.417 116 I CB -1.033 36.964 38.000 -0.006 0.000 1.205 116 I HN -0.107 nan 8.210 nan 0.000 0.448 117 V N 1.744 121.669 119.914 0.018 0.000 2.660 117 V HA -0.203 3.917 4.120 0.001 0.000 0.257 117 V C 1.327 177.438 176.094 0.028 0.000 1.088 117 V CA 1.197 63.514 62.300 0.028 0.000 1.106 117 V CB -0.916 30.935 31.823 0.046 0.000 0.686 117 V HN 0.283 nan 8.190 nan 0.000 0.481 118 K N -1.049 119.367 120.400 0.027 0.000 2.401 118 K HA 0.091 4.412 4.320 0.001 0.000 0.278 118 K C 0.785 177.395 176.600 0.017 0.000 1.018 118 K CA 0.645 56.947 56.287 0.025 0.000 0.981 118 K CB -0.185 32.331 32.500 0.026 0.000 0.933 118 K HN 0.253 nan 8.250 nan 0.000 0.477 119 C N 1.852 121.161 119.300 0.015 0.000 4.498 119 C HA -0.207 4.254 4.460 0.001 0.000 0.286 119 C C -0.061 174.934 174.990 0.009 0.000 1.663 119 C CA 1.519 60.544 59.018 0.011 0.000 1.923 119 C CB -2.201 25.545 27.740 0.009 0.000 1.883 119 C HN 0.877 nan 8.230 nan 0.000 0.696 120 Q N 0.366 120.172 119.800 0.010 0.000 2.413 120 Q HA 0.728 5.069 4.340 0.001 0.000 0.276 120 Q C -0.686 175.323 176.000 0.015 0.000 1.099 120 Q CA -0.354 55.453 55.803 0.008 0.000 0.814 120 Q CB 1.164 29.901 28.738 -0.002 0.000 1.379 120 Q HN 0.490 nan 8.270 nan 0.000 0.436 121 K N 3.158 123.569 120.400 0.019 0.000 2.513 121 K HA 0.466 4.787 4.320 0.001 0.000 0.251 121 K C -1.589 175.039 176.600 0.046 0.000 0.939 121 K CA -0.692 55.613 56.287 0.031 0.000 0.793 121 K CB 0.993 33.509 32.500 0.027 0.000 1.241 121 K HN 0.526 nan 8.250 nan 0.000 0.431 122 L N 2.872 124.134 121.223 0.065 0.000 2.375 122 L HA 0.339 4.679 4.340 0.001 0.000 0.271 122 L C 0.738 177.696 176.870 0.145 0.000 1.107 122 L CA -0.031 54.872 54.840 0.104 0.000 0.806 122 L CB 1.415 43.547 42.059 0.122 0.000 1.146 122 L HN 0.876 nan 8.230 nan 0.000 0.447 123 T N -2.457 112.229 114.554 0.219 0.000 2.813 123 T HA 0.065 4.415 4.350 0.001 0.000 0.297 123 T C 0.839 175.644 174.700 0.175 0.000 1.036 123 T CA -0.384 61.830 62.100 0.190 0.000 1.044 123 T CB 0.574 69.563 68.868 0.202 0.000 0.993 123 T HN 0.629 nan 8.240 nan 0.000 0.535 124 D N 0.696 121.169 120.400 0.122 0.000 2.123 124 D HA -0.123 4.518 4.640 0.001 0.000 0.196 124 D C 1.471 177.829 176.300 0.096 0.000 0.992 124 D CA 1.784 55.866 54.000 0.138 0.000 0.833 124 D CB -0.338 40.537 40.800 0.125 0.000 0.954 124 D HN 0.779 nan 8.370 nan 0.000 0.455 125 D N -1.465 118.935 120.400 0.000 0.000 2.117 125 D HA -0.160 4.481 4.640 0.001 0.000 0.197 125 D C 1.688 177.980 176.300 -0.014 0.000 0.987 125 D CA 1.323 55.288 54.000 -0.058 0.000 0.829 125 D CB -0.711 39.973 40.800 -0.192 0.000 0.961 125 D HN 0.487 nan 8.370 nan 0.000 0.460 126 H N -0.269 118.889 119.070 0.146 0.000 2.389 126 H HA 0.042 4.598 4.556 0.001 0.000 0.299 126 H C 2.075 177.503 175.328 0.167 0.000 1.081 126 H CA 0.833 56.985 56.048 0.174 0.000 1.345 126 H CB 0.010 29.852 29.762 0.134 0.000 1.393 126 H HN -0.023 nan 8.280 nan 0.000 0.520 127 V N 0.876 120.947 119.914 0.261 0.000 2.427 127 V HA -0.262 3.859 4.120 0.001 0.000 0.248 127 V C 2.100 178.358 176.094 0.272 0.000 1.051 127 V CA 1.748 64.193 62.300 0.242 0.000 1.048 127 V CB -0.472 31.501 31.823 0.251 0.000 0.666 127 V HN 0.469 nan 8.190 nan 0.000 0.456 128 Q N -1.017 118.900 119.800 0.195 0.000 2.050 128 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 128 Q C 2.194 178.270 176.000 0.126 0.000 0.980 128 Q CA 2.094 57.959 55.803 0.104 0.000 0.840 128 Q CB -0.291 28.392 28.738 -0.091 0.000 0.898 128 Q HN 0.630 nan 8.270 nan 0.000 0.424 129 F N 0.797 120.604 119.950 -0.238 0.000 2.146 129 F HA -0.168 4.360 4.527 0.001 0.000 0.298 129 F C 1.694 177.402 175.800 -0.153 0.000 1.096 129 F CA 0.853 58.549 58.000 -0.506 0.000 1.275 129 F CB -0.216 38.598 39.000 -0.310 0.000 1.008 129 F HN 0.012 nan 8.300 nan 0.000 0.480 130 L N 0.251 121.417 121.223 -0.095 0.000 2.027 130 L HA -0.199 4.142 4.340 0.001 0.000 0.206 130 L C 2.444 179.244 176.870 -0.116 0.000 1.074 130 L CA 1.352 56.086 54.840 -0.177 0.000 0.745 130 L CB -1.394 40.648 42.059 -0.029 0.000 0.898 130 L HN 0.105 nan 8.230 nan 0.000 0.433 131 I N -1.731 118.865 120.570 0.044 0.000 2.315 131 I HA -0.300 3.871 4.170 0.001 0.000 0.248 131 I C 2.498 178.547 176.117 -0.113 0.000 1.117 131 I CA 1.055 62.398 61.300 0.071 0.000 1.404 131 I CB -1.393 36.794 38.000 0.312 0.000 1.071 131 I HN 0.274 nan 8.210 nan 0.000 0.419 132 Y N 2.285 122.418 120.300 -0.279 0.000 2.114 132 Y HA -0.304 4.247 4.550 0.001 0.000 0.282 132 Y C 2.706 178.383 175.900 -0.372 0.000 1.165 132 Y CA 2.023 59.773 58.100 -0.584 0.000 1.148 132 Y CB -0.343 37.868 38.460 -0.415 0.000 0.972 132 Y HN 0.255 nan 8.280 nan 0.000 0.504 133 Q N -0.175 119.404 119.800 -0.369 0.000 2.079 133 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 133 Q C 2.367 178.177 176.000 -0.316 0.000 0.974 133 Q CA 1.879 57.462 55.803 -0.367 0.000 0.840 133 Q CB -0.175 28.341 28.738 -0.371 0.000 0.898 133 Q HN 0.559 nan 8.270 nan 0.000 0.430 134 I N 0.741 121.152 120.570 -0.265 0.000 2.118 134 I HA -0.337 3.834 4.170 0.001 0.000 0.241 134 I C 2.183 178.147 176.117 -0.256 0.000 1.070 134 I CA 1.342 62.515 61.300 -0.212 0.000 1.327 134 I CB -0.314 37.596 38.000 -0.149 0.000 1.034 134 I HN 0.209 nan 8.210 nan 0.000 0.405 135 L N -0.037 120.995 121.223 -0.319 0.000 2.093 135 L HA -0.179 4.161 4.340 0.001 0.000 0.208 135 L C 2.754 179.409 176.870 -0.359 0.000 1.085 135 L CA 1.099 55.746 54.840 -0.321 0.000 0.755 135 L CB -0.517 41.325 42.059 -0.362 0.000 0.904 135 L HN 0.194 nan 8.230 nan 0.000 0.435 136 R N 0.201 120.416 120.500 -0.475 0.000 2.081 136 R HA -0.140 4.200 4.340 0.001 0.000 0.235 136 R C 2.285 178.418 176.300 -0.278 0.000 1.131 136 R CA 1.513 57.391 56.100 -0.369 0.000 0.960 136 R CB -0.485 29.547 30.300 -0.446 0.000 0.856 136 R HN 0.379 nan 8.270 nan 0.000 0.436 137 G N 0.685 109.309 108.800 -0.294 0.000 2.418 137 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 137 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 137 G C 1.432 176.121 174.900 -0.352 0.000 1.158 137 G CA 0.483 45.343 45.100 -0.400 0.000 0.771 137 G HN 0.230 nan 8.290 nan 0.000 0.545 138 L N 0.061 121.091 121.223 -0.322 0.000 2.093 138 L HA -0.021 4.320 4.340 0.001 0.000 0.208 138 L C 2.836 179.431 176.870 -0.458 0.000 1.085 138 L CA 1.373 55.947 54.840 -0.444 0.000 0.755 138 L CB -0.300 41.474 42.059 -0.475 0.000 0.904 138 L HN 0.274 nan 8.230 nan 0.000 0.435 139 K N -0.194 120.042 120.400 -0.274 0.000 2.044 139 K HA -0.295 4.026 4.320 0.001 0.000 0.210 139 K C 2.272 178.819 176.600 -0.087 0.000 1.049 139 K CA 2.027 58.236 56.287 -0.129 0.000 0.927 139 K CB -0.371 32.089 32.500 -0.067 0.000 0.713 139 K HN 0.179 nan 8.250 nan 0.000 0.443 140 Y N 1.217 121.343 120.300 -0.291 0.000 2.145 140 Y HA -0.188 4.363 4.550 0.001 0.000 0.286 140 Y C 1.882 177.659 175.900 -0.206 0.000 1.145 140 Y CA 1.810 59.744 58.100 -0.276 0.000 1.148 140 Y CB -0.139 37.978 38.460 -0.571 0.000 0.981 140 Y HN 0.033 nan 8.280 nan 0.000 0.507 141 I N -0.341 120.129 120.570 -0.167 0.000 2.179 141 I HA -0.389 3.782 4.170 0.001 0.000 0.242 141 I C 2.255 178.354 176.117 -0.031 0.000 1.088 141 I CA 1.967 63.172 61.300 -0.160 0.000 1.357 141 I CB -0.639 37.296 38.000 -0.108 0.000 1.051 141 I HN 0.356 nan 8.210 nan 0.000 0.409 142 H N -0.234 118.792 119.070 -0.074 0.000 2.456 142 H HA -0.128 4.429 4.556 0.002 0.000 0.296 142 H C 2.426 177.718 175.328 -0.060 0.000 1.079 142 H CA 1.154 57.180 56.048 -0.037 0.000 1.322 142 H CB 0.054 29.814 29.762 -0.004 0.000 1.388 142 H HN 0.396 nan 8.280 nan 0.000 0.538 143 S N 0.374 116.080 115.700 0.010 0.000 2.515 143 S HA 0.035 4.506 4.470 0.001 0.000 0.231 143 S C 1.916 176.475 174.600 -0.069 0.000 0.987 143 S CA 0.468 58.645 58.200 -0.038 0.000 0.936 143 S CB 0.193 63.350 63.200 -0.073 0.000 0.766 143 S HN 0.395 nan 8.310 nan 0.000 0.528 144 A N 0.778 123.537 122.820 -0.102 0.000 2.345 144 A HA 0.358 4.679 4.320 0.001 0.000 0.225 144 A C 0.776 178.386 177.584 0.043 0.000 1.243 144 A CA 0.431 52.440 52.037 -0.047 0.000 0.875 144 A CB -0.435 18.480 19.000 -0.142 0.000 0.929 144 A HN 0.425 nan 8.150 nan 0.000 0.502 145 D N -1.311 119.106 120.400 0.028 0.000 2.981 145 D HA -0.142 4.499 4.640 0.001 0.000 0.223 145 D C -0.448 175.884 176.300 0.053 0.000 1.151 145 D CA 0.815 54.831 54.000 0.025 0.000 0.827 145 D CB -1.691 39.116 40.800 0.012 0.000 1.101 145 D HN 0.509 nan 8.370 nan 0.000 0.426 146 I N 0.886 121.504 120.570 0.080 0.000 2.377 146 I HA 0.406 4.577 4.170 0.001 0.000 0.293 146 I C 0.724 176.940 176.117 0.165 0.000 0.987 146 I CA -0.881 60.487 61.300 0.113 0.000 1.185 146 I CB 1.547 39.604 38.000 0.095 0.000 1.341 146 I HN -0.087 nan 8.210 nan 0.000 0.455 147 I N 4.965 125.623 120.570 0.148 0.000 2.404 147 I HA 0.200 4.370 4.170 0.001 0.000 0.293 147 I C 1.155 177.415 176.117 0.238 0.000 0.992 147 I CA -0.572 60.847 61.300 0.199 0.000 1.149 147 I CB 1.543 39.646 38.000 0.172 0.000 1.315 147 I HN 0.683 nan 8.210 nan 0.000 0.446 148 H N 6.966 126.173 119.070 0.227 0.000 2.299 148 H HA -0.033 4.524 4.556 0.001 0.000 0.302 148 H C 1.098 176.496 175.328 0.118 0.000 1.078 148 H CA 2.150 58.308 56.048 0.183 0.000 1.323 148 H CB 0.438 30.308 29.762 0.181 0.000 1.381 148 H HN 0.653 nan 8.280 nan 0.000 0.498 149 R N -1.108 119.591 120.500 0.331 0.000 3.746 149 R HA -0.185 4.156 4.340 0.001 0.000 0.465 149 R C -0.296 176.123 176.300 0.198 0.000 0.725 149 R CA 1.367 57.569 56.100 0.170 0.000 1.545 149 R CB -1.521 28.811 30.300 0.054 0.000 2.197 149 R HN 0.346 nan 8.270 nan 0.000 0.438 150 D N 0.371 121.016 120.400 0.409 0.000 2.992 150 D HA 0.266 4.907 4.640 0.001 0.000 0.372 150 D C -0.645 175.731 176.300 0.127 0.000 1.374 150 D CA -0.188 53.961 54.000 0.248 0.000 0.769 150 D CB 0.420 41.333 40.800 0.189 0.000 1.215 150 D HN 0.078 nan 8.370 nan 0.000 0.473 151 L N 1.970 123.153 121.223 -0.068 0.000 2.410 151 L HA 0.272 4.613 4.340 0.001 0.000 0.273 151 L C 0.368 177.139 176.870 -0.165 0.000 1.152 151 L CA 0.566 55.218 54.840 -0.314 0.000 0.855 151 L CB 0.434 42.340 42.059 -0.256 0.000 1.129 151 L HN 0.225 nan 8.230 nan 0.000 0.463 152 K N 2.784 123.019 120.400 -0.275 0.000 2.642 152 K HA 0.358 4.678 4.320 0.001 0.000 0.290 152 K C -2.850 173.515 176.600 -0.390 0.000 1.006 152 K CA -1.385 54.593 56.287 -0.515 0.000 0.869 152 K CB 1.269 33.502 32.500 -0.445 0.000 1.499 152 K HN -0.040 nan 8.250 nan 0.000 0.403 153 P HA -0.228 nan 4.420 nan 0.000 0.216 153 P C 1.329 178.551 177.300 -0.130 0.000 1.150 153 P CA 2.064 65.034 63.100 -0.217 0.000 0.843 153 P CB 0.038 31.647 31.700 -0.152 0.000 0.787 154 S N -1.526 114.100 115.700 -0.123 0.000 2.474 154 S HA -0.108 4.363 4.470 0.001 0.000 0.235 154 S C 1.362 175.930 174.600 -0.053 0.000 0.997 154 S CA 1.042 59.201 58.200 -0.068 0.000 0.949 154 S CB -1.412 61.753 63.200 -0.058 0.000 0.766 154 S HN 0.253 nan 8.310 nan 0.000 0.517 155 N N 0.614 119.271 118.700 -0.071 0.000 2.295 155 N HA 0.364 5.104 4.740 0.001 0.000 0.221 155 N C -1.101 174.394 175.510 -0.025 0.000 1.129 155 N CA -0.098 52.935 53.050 -0.027 0.000 0.836 155 N CB 0.276 38.763 38.487 -0.001 0.000 1.040 155 N HN 0.357 nan 8.380 nan 0.000 0.494 156 L N 1.116 122.312 121.223 -0.045 0.000 2.372 156 L HA 0.591 4.932 4.340 0.001 0.000 0.274 156 L C -0.502 176.355 176.870 -0.022 0.000 0.988 156 L CA -0.847 53.971 54.840 -0.038 0.000 0.833 156 L CB 1.691 43.707 42.059 -0.071 0.000 1.236 156 L HN -0.050 nan 8.230 nan 0.000 0.410 157 A N 3.956 126.775 122.820 -0.002 0.000 2.309 157 A HA 0.800 5.121 4.320 0.001 0.000 0.298 157 A C -0.462 177.116 177.584 -0.009 0.000 1.165 157 A CA -0.376 51.663 52.037 0.004 0.000 0.821 157 A CB 1.050 20.066 19.000 0.025 0.000 1.102 157 A HN 0.427 nan 8.150 nan 0.000 0.500 158 V N 3.636 123.545 119.914 -0.008 0.000 2.686 158 V HA 0.347 4.467 4.120 0.001 0.000 0.306 158 V C -0.504 175.591 176.094 0.003 0.000 1.065 158 V CA -0.960 61.331 62.300 -0.014 0.000 0.894 158 V CB 1.881 33.691 31.823 -0.022 0.000 1.004 158 V HN 1.114 nan 8.190 nan 0.000 0.424 159 N N 3.114 121.819 118.700 0.009 0.000 2.491 159 N HA 0.277 5.017 4.740 0.001 0.000 0.279 159 N C 1.012 176.542 175.510 0.032 0.000 1.236 159 N CA -0.548 52.515 53.050 0.021 0.000 0.982 159 N CB 0.494 38.993 38.487 0.020 0.000 1.194 159 N HN 0.639 nan 8.380 nan 0.000 0.582 160 E N -0.571 119.649 120.200 0.035 0.000 2.204 160 E HA -0.229 4.121 4.350 0.001 0.000 0.195 160 E C -0.152 176.482 176.600 0.057 0.000 0.990 160 E CA 1.444 57.867 56.400 0.038 0.000 0.821 160 E CB -0.644 29.076 29.700 0.033 0.000 0.750 160 E HN 0.693 nan 8.360 nan 0.000 0.477 161 D N -0.040 120.402 120.400 0.071 0.000 2.363 161 D HA 0.043 4.684 4.640 0.001 0.000 0.226 161 D C -0.002 176.414 176.300 0.193 0.000 1.020 161 D CA 0.783 54.850 54.000 0.112 0.000 0.892 161 D CB -0.280 40.584 40.800 0.107 0.000 0.900 161 D HN 0.252 nan 8.370 nan 0.000 0.531 162 C N 0.741 120.130 119.300 0.148 0.000 4.297 162 C HA -0.195 4.265 4.460 0.001 0.000 0.290 162 C C 0.368 175.407 174.990 0.082 0.000 1.444 162 C CA -0.248 58.863 59.018 0.155 0.000 1.982 162 C CB -2.701 25.213 27.740 0.289 0.000 1.276 162 C HN 0.408 nan 8.230 nan 0.000 0.797 163 E N -0.175 120.068 120.200 0.072 0.000 2.338 163 E HA 0.545 4.896 4.350 0.001 0.000 0.272 163 E C -0.058 176.488 176.600 -0.089 0.000 1.029 163 E CA -0.108 56.276 56.400 -0.027 0.000 0.872 163 E CB 1.003 30.723 29.700 0.034 0.000 1.015 163 E HN 0.582 nan 8.360 nan 0.000 0.417 164 L N 2.397 123.528 121.223 -0.155 0.000 2.381 164 L HA 0.499 4.840 4.340 0.001 0.000 0.268 164 L C -1.330 175.491 176.870 -0.083 0.000 0.997 164 L CA -0.599 54.166 54.840 -0.124 0.000 0.818 164 L CB 1.140 43.089 42.059 -0.184 0.000 1.310 164 L HN 0.410 nan 8.230 nan 0.000 0.416 165 K N 5.560 125.938 120.400 -0.036 0.000 2.427 165 K HA 0.511 4.831 4.320 0.001 0.000 0.252 165 K C -1.209 175.413 176.600 0.036 0.000 0.931 165 K CA -0.706 55.583 56.287 0.004 0.000 0.793 165 K CB 2.658 35.182 32.500 0.041 0.000 1.211 165 K HN 0.517 nan 8.250 nan 0.000 0.426 166 I N 3.916 124.524 120.570 0.062 0.000 2.496 166 I HA 0.136 4.307 4.170 0.001 0.000 0.285 166 I C -0.092 176.232 176.117 0.345 0.000 1.080 166 I CA -0.344 61.042 61.300 0.144 0.000 1.404 166 I CB 0.339 38.421 38.000 0.137 0.000 1.403 166 I HN 0.280 nan 8.210 nan 0.000 0.539 167 L N 5.533 126.921 121.223 0.275 0.000 2.334 167 L HA 0.432 4.772 4.340 0.001 0.000 0.272 167 L C 0.284 177.190 176.870 0.061 0.000 1.020 167 L CA -0.619 54.321 54.840 0.167 0.000 0.812 167 L CB 1.121 43.215 42.059 0.058 0.000 1.264 167 L HN 0.605 nan 8.230 nan 0.000 0.439 168 D N 0.330 120.413 120.400 -0.529 0.000 3.079 168 D HA -0.216 4.424 4.640 0.001 0.000 0.214 168 D C 0.056 175.891 176.300 -0.775 0.000 1.145 168 D CA 0.965 54.616 54.000 -0.581 0.000 0.958 168 D CB -1.362 39.323 40.800 -0.191 0.000 1.117 168 D HN 0.403 nan 8.370 nan 0.000 0.416 169 F N -1.255 118.479 119.950 -0.361 0.000 2.641 169 F HA 0.231 4.759 4.527 0.001 0.000 0.350 169 F C 1.988 177.580 175.800 -0.347 0.000 1.120 169 F CA 0.330 58.010 58.000 -0.532 0.000 1.348 169 F CB -0.300 38.680 39.000 -0.034 0.000 1.005 169 F HN 0.088 nan 8.300 nan 0.000 0.621 170 G N 1.299 110.044 108.800 -0.091 0.000 2.480 170 G HA2 -0.328 3.632 3.960 0.001 0.000 0.246 170 G HA3 -0.328 3.632 3.960 0.001 0.000 0.246 170 G C 0.422 175.276 174.900 -0.077 0.000 1.073 170 G CA 0.425 45.525 45.100 -0.000 0.000 0.643 170 G HN 0.818 nan 8.290 nan 0.000 0.525 184 A N 0.843 123.060 122.820 -1.004 0.000 2.477 184 A HA 0.674 4.995 4.320 0.001 0.000 0.246 184 A C 1.625 179.023 177.584 -0.311 0.000 1.078 184 A CA 0.940 52.535 52.037 -0.737 0.000 0.770 184 A CB 0.396 18.748 19.000 -1.079 0.000 1.011 184 A HN 2.119 nan 8.150 nan 0.000 0.494 185 T N 1.641 116.124 114.554 -0.119 0.000 2.759 185 T HA -0.204 4.147 4.350 0.001 0.000 0.269 185 T C 1.905 176.657 174.700 0.088 0.000 1.042 185 T CA 1.873 63.999 62.100 0.043 0.000 1.140 185 T CB -0.287 68.592 68.868 0.018 0.000 0.864 185 T HN 0.619 nan 8.240 nan 0.000 0.455 186 R N 0.369 120.846 120.500 -0.038 0.000 2.119 186 R HA -0.128 4.213 4.340 0.001 0.000 0.246 186 R C 2.065 178.466 176.300 0.168 0.000 1.146 186 R CA 1.356 57.442 56.100 -0.023 0.000 0.962 186 R CB -1.154 29.109 30.300 -0.062 0.000 0.863 186 R HN 0.733 nan 8.270 nan 0.000 0.442 187 W N 0.016 121.333 121.300 0.028 0.000 2.392 187 W HA -0.108 4.553 4.660 0.001 0.000 0.279 187 W C 1.376 177.732 176.519 -0.272 0.000 1.225 187 W CA 0.445 57.698 57.345 -0.153 0.000 1.233 187 W CB -0.772 28.492 29.460 -0.327 0.000 1.122 187 W HN 0.201 nan 8.180 nan 0.000 0.561 188 Y N -1.068 119.466 120.300 0.389 0.000 2.481 188 Y HA 0.240 4.791 4.550 0.001 0.000 0.247 188 Y C 1.282 177.409 175.900 0.378 0.000 1.151 188 Y CA -0.526 57.789 58.100 0.358 0.000 1.238 188 Y CB -0.233 38.367 38.460 0.233 0.000 1.179 188 Y HN -0.324 nan 8.280 nan 0.000 0.524 189 R N 1.573 122.278 120.500 0.341 0.000 2.410 189 R HA 0.637 4.978 4.340 0.001 0.000 0.288 189 R C 0.128 176.404 176.300 -0.040 0.000 1.051 189 R CA -0.358 55.841 56.100 0.164 0.000 1.021 189 R CB 0.626 30.938 30.300 0.021 0.000 1.032 189 R HN 0.150 nan 8.270 nan 0.000 0.481 190 A N 5.528 128.219 122.820 -0.215 0.000 2.483 190 A HA 0.181 4.502 4.320 0.001 0.000 0.238 190 A C -1.625 175.567 177.584 -0.653 0.000 1.070 190 A CA -1.181 50.390 52.037 -0.777 0.000 0.770 190 A CB 0.041 18.832 19.000 -0.348 0.000 1.008 190 A HN 0.796 nan 8.150 nan 0.000 0.497 191 P HA -0.178 nan 4.420 nan 0.000 0.218 191 P C 1.028 178.169 177.300 -0.264 0.000 1.149 191 P CA 1.430 64.226 63.100 -0.507 0.000 0.817 191 P CB 0.034 31.401 31.700 -0.554 0.000 0.785 192 E N 0.894 120.973 120.200 -0.202 0.000 2.265 192 E HA -0.128 4.223 4.350 0.001 0.000 0.196 192 E C 1.734 178.415 176.600 0.136 0.000 0.996 192 E CA 1.035 57.449 56.400 0.024 0.000 0.832 192 E CB -0.946 28.876 29.700 0.203 0.000 0.756 192 E HN 0.372 nan 8.360 nan 0.000 0.491 193 I N -0.474 120.082 120.570 -0.023 0.000 3.854 193 I HA 0.016 4.187 4.170 0.001 0.000 0.312 193 I C 2.365 178.456 176.117 -0.044 0.000 1.273 193 I CA -0.091 61.180 61.300 -0.049 0.000 1.298 193 I CB -0.163 37.715 38.000 -0.203 0.000 1.071 193 I HN -0.099 nan 8.210 nan 0.000 0.428 194 M N 0.908 120.449 119.600 -0.099 0.000 2.132 194 M HA -0.085 4.396 4.480 0.001 0.000 0.263 194 M C 2.326 178.641 176.300 0.026 0.000 1.065 194 M CA 1.564 56.803 55.300 -0.101 0.000 1.122 194 M CB -0.672 31.824 32.600 -0.174 0.000 1.365 194 M HN 0.306 nan 8.290 nan 0.000 0.411 195 L N 0.645 121.872 121.223 0.006 0.000 2.362 195 L HA -0.079 4.262 4.340 0.001 0.000 0.219 195 L C 0.155 177.073 176.870 0.080 0.000 1.134 195 L CA 1.259 56.116 54.840 0.029 0.000 0.807 195 L CB -0.839 41.223 42.059 0.005 0.000 0.927 195 L HN 0.635 nan 8.230 nan 0.000 0.447 196 N N -0.724 118.051 118.700 0.124 0.000 2.846 196 N HA -0.227 4.513 4.740 0.001 0.000 0.262 196 N C -1.247 174.424 175.510 0.267 0.000 1.137 196 N CA 0.278 53.420 53.050 0.153 0.000 0.666 196 N CB -1.076 37.473 38.487 0.103 0.000 0.945 196 N HN 0.389 nan 8.380 nan 0.000 0.567 197 W N 5.208 126.557 121.300 0.081 0.000 2.683 197 W HA 0.523 5.183 4.660 -0.000 0.000 0.329 197 W C 0.115 176.783 176.519 0.250 0.000 1.037 197 W CA -0.881 56.556 57.345 0.154 0.000 1.232 197 W CB 0.840 30.381 29.460 0.135 0.000 1.390 197 W HN 0.213 nan 8.180 nan 0.000 0.465 198 M N 5.130 124.706 119.600 -0.039 0.000 3.076 198 M HA 0.318 4.798 4.480 0.001 0.000 0.296 198 M C -1.198 174.587 176.300 -0.859 0.000 1.185 198 M CA -0.019 55.160 55.300 -0.201 0.000 0.932 198 M CB -0.633 31.884 32.600 -0.139 0.000 1.288 198 M HN 0.580 nan 8.290 nan 0.000 0.536 199 H N -0.311 117.972 119.070 -1.312 0.000 2.777 199 H HA 0.279 4.837 4.556 0.003 0.000 0.244 199 H C -0.292 174.097 175.328 -1.565 0.000 1.185 199 H CA -0.758 54.438 56.048 -1.420 0.000 0.945 199 H CB -0.136 28.896 29.762 -1.216 0.000 1.994 199 H HN 0.465 nan 8.280 nan 0.000 0.638 200 Y N 0.463 120.212 120.300 -0.919 0.000 2.285 200 Y HA 0.186 4.736 4.550 0.000 0.000 0.356 200 Y C 0.611 176.435 175.900 -0.127 0.000 1.267 200 Y CA -0.900 57.051 58.100 -0.247 0.000 1.574 200 Y CB 0.388 38.829 38.460 -0.033 0.000 1.378 200 Y HN 0.226 nan 8.280 nan 0.000 0.679 201 N N -1.870 116.928 118.700 0.163 0.000 2.966 201 N HA 0.227 4.967 4.740 0.001 0.000 0.314 201 N C -0.111 175.453 175.510 0.090 0.000 1.397 201 N CA -0.869 52.205 53.050 0.039 0.000 0.776 201 N CB 0.711 39.219 38.487 0.035 0.000 1.576 201 N HN 0.713 nan 8.380 nan 0.000 0.592 202 Q N -1.081 118.679 119.800 -0.067 0.000 2.291 202 Q HA -0.111 4.230 4.340 0.001 0.000 0.206 202 Q C 0.997 176.947 176.000 -0.082 0.000 0.976 202 Q CA 1.826 57.469 55.803 -0.267 0.000 0.875 202 Q CB -0.491 27.798 28.738 -0.748 0.000 0.927 202 Q HN 0.883 nan 8.270 nan 0.000 0.450 203 T N -2.328 112.265 114.554 0.065 0.000 3.155 203 T HA -0.032 4.318 4.350 0.001 0.000 0.264 203 T C 1.760 176.600 174.700 0.233 0.000 1.160 203 T CA 0.403 62.608 62.100 0.175 0.000 1.075 203 T CB -0.225 68.748 68.868 0.176 0.000 0.921 203 T HN 0.038 nan 8.240 nan 0.000 0.533 204 V N 2.296 122.337 119.914 0.212 0.000 2.317 204 V HA -0.234 3.887 4.120 0.001 0.000 0.251 204 V C 2.357 178.606 176.094 0.258 0.000 1.065 204 V CA 2.449 64.870 62.300 0.201 0.000 1.049 204 V CB -0.543 31.360 31.823 0.133 0.000 0.651 204 V HN 0.566 nan 8.190 nan 0.000 0.450 205 D N -0.764 119.800 120.400 0.272 0.000 2.224 205 D HA -0.050 4.590 4.640 0.001 0.000 0.205 205 D C 2.019 178.471 176.300 0.254 0.000 0.965 205 D CA 0.710 54.877 54.000 0.277 0.000 0.852 205 D CB -0.035 40.985 40.800 0.367 0.000 0.947 205 D HN 0.329 nan 8.370 nan 0.000 0.494 206 I N 0.348 121.085 120.570 0.278 0.000 2.353 206 I HA -0.189 3.981 4.170 0.001 0.000 0.248 206 I C 2.349 178.611 176.117 0.242 0.000 1.119 206 I CA 0.588 62.022 61.300 0.224 0.000 1.417 206 I CB -0.962 37.166 38.000 0.213 0.000 1.078 206 I HN 0.257 nan 8.210 nan 0.000 0.421 207 W N 2.210 123.592 121.300 0.137 0.000 2.318 207 W HA -0.264 4.398 4.660 0.003 0.000 0.313 207 W C 2.498 179.122 176.519 0.175 0.000 1.221 207 W CA 2.020 59.456 57.345 0.152 0.000 1.266 207 W CB -0.273 29.271 29.460 0.139 0.000 1.150 207 W HN 0.112 nan 8.180 nan 0.000 0.496 208 S N 0.681 116.615 115.700 0.389 0.000 2.368 208 S HA -0.184 4.287 4.470 0.001 0.000 0.225 208 S C 1.853 176.559 174.600 0.177 0.000 1.030 208 S CA 1.666 60.061 58.200 0.326 0.000 0.999 208 S CB -0.821 62.540 63.200 0.269 0.000 0.844 208 S HN 0.130 nan 8.310 nan 0.000 0.459 209 V N 1.952 121.930 119.914 0.107 0.000 2.332 209 V HA -0.185 3.936 4.120 0.001 0.000 0.248 209 V C 2.668 178.769 176.094 0.013 0.000 1.055 209 V CA 1.979 64.308 62.300 0.047 0.000 1.038 209 V CB -1.627 30.217 31.823 0.034 0.000 0.651 209 V HN 0.591 nan 8.190 nan 0.000 0.450 210 G N -1.064 107.712 108.800 -0.040 0.000 2.440 210 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 210 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 210 G C 1.717 176.526 174.900 -0.153 0.000 1.154 210 G CA 1.397 46.411 45.100 -0.143 0.000 0.767 210 G HN 0.552 nan 8.290 nan 0.000 0.552 211 C N 0.227 119.463 119.300 -0.108 0.000 2.425 211 C HA 0.079 4.540 4.460 0.001 0.000 0.277 211 C C 2.833 177.899 174.990 0.126 0.000 1.280 211 C CA 0.391 59.403 59.018 -0.010 0.000 1.744 211 C CB -0.972 26.846 27.740 0.129 0.000 1.989 211 C HN 0.470 nan 8.230 nan 0.000 0.491 212 I N 0.361 121.041 120.570 0.184 0.000 2.163 212 I HA -0.257 3.913 4.170 0.001 0.000 0.240 212 I C 2.674 178.830 176.117 0.065 0.000 1.081 212 I CA 1.655 63.047 61.300 0.154 0.000 1.353 212 I CB -0.480 37.559 38.000 0.064 0.000 1.054 212 I HN 0.333 nan 8.210 nan 0.000 0.407 213 M N 0.872 120.481 119.600 0.014 0.000 2.080 213 M HA -0.260 4.221 4.480 0.001 0.000 0.260 213 M C 2.446 178.705 176.300 -0.067 0.000 1.068 213 M CA 2.360 57.648 55.300 -0.021 0.000 1.109 213 M CB -0.173 32.392 32.600 -0.058 0.000 1.342 213 M HN 0.278 nan 8.290 nan 0.000 0.405 214 A N -0.065 122.685 122.820 -0.118 0.000 1.917 214 A HA -0.279 4.042 4.320 0.001 0.000 0.219 214 A C 1.955 179.548 177.584 0.015 0.000 1.182 214 A CA 2.241 54.222 52.037 -0.092 0.000 0.633 214 A CB -1.040 17.928 19.000 -0.053 0.000 0.819 214 A HN 0.745 nan 8.150 nan 0.000 0.448 215 E N -0.309 119.899 120.200 0.013 0.000 2.106 215 E HA -0.128 4.223 4.350 0.001 0.000 0.192 215 E C 1.902 178.527 176.600 0.043 0.000 0.984 215 E CA 0.924 57.343 56.400 0.032 0.000 0.806 215 E CB -0.187 29.569 29.700 0.092 0.000 0.750 215 E HN 0.648 nan 8.360 nan 0.000 0.458 216 L N 0.394 121.645 121.223 0.047 0.000 2.141 216 L HA -0.155 4.185 4.340 0.001 0.000 0.209 216 L C 2.397 179.301 176.870 0.056 0.000 1.094 216 L CA 0.641 55.514 54.840 0.054 0.000 0.763 216 L CB -0.232 41.866 42.059 0.065 0.000 0.908 216 L HN 0.256 nan 8.230 nan 0.000 0.437 217 L N -0.767 120.482 121.223 0.044 0.000 2.095 217 L HA -0.117 4.224 4.340 0.001 0.000 0.204 217 L C 2.718 179.625 176.870 0.061 0.000 1.080 217 L CA 1.751 56.622 54.840 0.052 0.000 0.759 217 L CB -0.562 41.508 42.059 0.018 0.000 0.914 217 L HN 0.395 nan 8.230 nan 0.000 0.439 218 T N -4.548 110.042 114.554 0.060 0.000 3.031 218 T HA 0.201 4.552 4.350 0.001 0.000 0.254 218 T C 1.507 176.210 174.700 0.004 0.000 1.060 218 T CA 0.630 62.750 62.100 0.033 0.000 1.135 218 T CB 0.575 69.449 68.868 0.010 0.000 0.896 218 T HN 0.405 nan 8.240 nan 0.000 0.472 219 G N 2.339 111.143 108.800 0.008 0.000 2.157 219 G HA2 -0.202 3.758 3.960 0.001 0.000 0.239 219 G HA3 -0.202 3.758 3.960 0.001 0.000 0.239 219 G C 0.064 174.951 174.900 -0.021 0.000 0.982 219 G CA 0.007 45.107 45.100 0.000 0.000 0.650 219 G HN 0.987 nan 8.290 nan 0.000 0.527 220 R N -0.758 119.714 120.500 -0.047 0.000 2.771 220 R HA 0.703 5.044 4.340 0.001 0.000 0.274 220 R C -0.498 175.727 176.300 -0.126 0.000 0.987 220 R CA -0.562 55.484 56.100 -0.089 0.000 0.908 220 R CB 0.612 30.840 30.300 -0.121 0.000 1.213 220 R HN 0.024 nan 8.270 nan 0.000 0.468 221 T N 2.725 117.171 114.554 -0.180 0.000 2.867 221 T HA -0.015 4.336 4.350 0.001 0.000 0.297 221 T C 1.206 175.694 174.700 -0.353 0.000 0.989 221 T CA -0.271 61.665 62.100 -0.274 0.000 1.159 221 T CB 0.544 69.119 68.868 -0.488 0.000 0.928 221 T HN 0.500 nan 8.240 nan 0.000 0.538 222 L N 3.399 124.384 121.223 -0.395 0.000 2.027 222 L HA 0.198 4.539 4.340 0.001 0.000 0.206 222 L C 0.419 176.851 176.870 -0.730 0.000 1.074 222 L CA 1.720 56.184 54.840 -0.626 0.000 0.745 222 L CB -0.177 41.405 42.059 -0.795 0.000 0.898 222 L HN 0.697 nan 8.230 nan 0.000 0.433 223 F N 0.952 120.753 119.950 -0.249 0.000 2.660 223 F HA 0.362 4.891 4.527 0.003 0.000 0.352 223 F C -2.048 173.519 175.800 -0.388 0.000 1.257 223 F CA -1.659 56.219 58.000 -0.203 0.000 1.200 223 F CB 0.654 39.633 39.000 -0.036 0.000 1.473 223 F HN -0.004 nan 8.300 nan 0.000 0.561 224 P HA 0.120 nan 4.420 nan 0.000 0.231 224 P C 0.452 177.572 177.300 -0.301 0.000 1.811 224 P CA 0.280 62.858 63.100 -0.870 0.000 1.051 224 P CB 0.374 31.619 31.700 -0.758 0.000 1.951 225 G N 1.167 109.974 108.800 0.012 0.000 2.444 225 G HA2 0.296 4.257 3.960 0.001 0.000 0.268 225 G HA3 0.296 4.257 3.960 0.001 0.000 0.268 225 G C 0.985 176.080 174.900 0.326 0.000 1.203 225 G CA -0.296 44.916 45.100 0.186 0.000 0.835 225 G HN 0.305 nan 8.290 nan 0.000 0.543 226 T N -2.095 112.582 114.554 0.206 0.000 3.122 226 T HA 0.328 4.679 4.350 0.001 0.000 0.250 226 T C 0.157 174.951 174.700 0.156 0.000 1.067 226 T CA 0.432 62.647 62.100 0.192 0.000 0.966 226 T CB -0.386 68.558 68.868 0.127 0.000 1.002 226 T HN 0.792 nan 8.240 nan 0.000 0.542 227 D N -2.090 118.409 120.400 0.165 0.000 2.972 227 D HA 0.067 4.707 4.640 0.001 0.000 0.294 227 D C 0.207 176.622 176.300 0.193 0.000 1.211 227 D CA -0.868 53.235 54.000 0.172 0.000 0.732 227 D CB -0.177 40.688 40.800 0.109 0.000 1.257 227 D HN 0.003 nan 8.370 nan 0.000 0.435 228 H N -0.671 118.402 119.070 0.006 0.000 2.387 228 H HA -0.043 4.514 4.556 0.001 0.000 0.299 228 H C 1.292 176.596 175.328 -0.039 0.000 1.090 228 H CA 1.098 57.136 56.048 -0.017 0.000 1.332 228 H CB 0.244 29.980 29.762 -0.043 0.000 1.386 228 H HN 0.275 nan 8.280 nan 0.000 0.516 229 I N 0.746 121.355 120.570 0.065 0.000 2.235 229 I HA -0.194 3.976 4.170 0.001 0.000 0.241 229 I C 2.272 178.426 176.117 0.061 0.000 1.085 229 I CA 1.082 62.372 61.300 -0.017 0.000 1.378 229 I CB -0.993 36.963 38.000 -0.074 0.000 1.076 229 I HN 0.183 nan 8.210 nan 0.000 0.415 230 D N 0.583 121.027 120.400 0.074 0.000 2.158 230 D HA -0.278 4.363 4.640 0.001 0.000 0.197 230 D C 2.134 178.478 176.300 0.074 0.000 0.995 230 D CA 1.478 55.526 54.000 0.081 0.000 0.846 230 D CB 0.112 40.963 40.800 0.084 0.000 0.941 230 D HN 0.194 nan 8.370 nan 0.000 0.456 231 Q N 0.058 119.898 119.800 0.067 0.000 2.020 231 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 231 Q C 2.295 178.278 176.000 -0.027 0.000 0.982 231 Q CA 1.292 57.118 55.803 0.039 0.000 0.838 231 Q CB -0.664 28.083 28.738 0.015 0.000 0.899 231 Q HN 0.493 nan 8.270 nan 0.000 0.423 232 L N 0.082 121.293 121.223 -0.020 0.000 2.043 232 L HA -0.269 4.072 4.340 0.001 0.000 0.212 232 L C 2.024 178.904 176.870 0.017 0.000 1.075 232 L CA 1.703 56.532 54.840 -0.018 0.000 0.752 232 L CB -0.204 41.891 42.059 0.060 0.000 0.891 232 L HN 0.221 nan 8.230 nan 0.000 0.432 233 K N -0.388 120.053 120.400 0.070 0.000 2.026 233 K HA -0.173 4.148 4.320 0.001 0.000 0.208 233 K C 2.049 178.676 176.600 0.046 0.000 1.048 233 K CA 1.450 57.779 56.287 0.068 0.000 0.929 233 K CB -0.253 32.300 32.500 0.088 0.000 0.713 233 K HN 0.351 nan 8.250 nan 0.000 0.439 234 L N 0.860 122.114 121.223 0.052 0.000 2.046 234 L HA -0.190 4.151 4.340 0.001 0.000 0.208 234 L C 2.409 179.341 176.870 0.104 0.000 1.077 234 L CA 1.142 56.049 54.840 0.111 0.000 0.747 234 L CB -0.505 41.654 42.059 0.168 0.000 0.896 234 L HN 0.180 nan 8.230 nan 0.000 0.432 235 I N -0.546 119.911 120.570 -0.187 0.000 2.179 235 I HA -0.312 3.858 4.170 0.001 0.000 0.242 235 I C 2.333 178.427 176.117 -0.039 0.000 1.088 235 I CA 1.153 62.166 61.300 -0.478 0.000 1.357 235 I CB -0.223 37.474 38.000 -0.504 0.000 1.051 235 I HN 0.191 nan 8.210 nan 0.000 0.409 236 L N 0.932 122.150 121.223 -0.007 0.000 2.201 236 L HA -0.163 4.178 4.340 0.001 0.000 0.212 236 L C 2.557 179.471 176.870 0.073 0.000 1.105 236 L CA 1.666 56.530 54.840 0.040 0.000 0.775 236 L CB -1.017 41.048 42.059 0.011 0.000 0.913 236 L HN 0.320 nan 8.230 nan 0.000 0.440 237 R N -0.635 119.912 120.500 0.079 0.000 2.105 237 R HA -0.178 4.162 4.340 0.001 0.000 0.239 237 R C 1.990 178.351 176.300 0.102 0.000 1.135 237 R CA 1.673 57.819 56.100 0.076 0.000 0.967 237 R CB -1.136 29.202 30.300 0.064 0.000 0.861 237 R HN 0.280 nan 8.270 nan 0.000 0.442 238 L N 0.598 121.927 121.223 0.177 0.000 2.084 238 L HA 0.074 4.415 4.340 0.001 0.000 0.202 238 L C 2.031 179.054 176.870 0.255 0.000 1.074 238 L CA 1.436 56.386 54.840 0.184 0.000 0.757 238 L CB 0.015 42.249 42.059 0.291 0.000 0.918 238 L HN 0.210 nan 8.230 nan 0.000 0.444 239 V N -2.260 117.830 119.914 0.293 0.000 3.608 239 V HA 0.560 4.681 4.120 0.001 0.000 0.269 239 V C 1.000 177.214 176.094 0.200 0.000 1.245 239 V CA 0.139 62.635 62.300 0.327 0.000 1.138 239 V CB -1.294 30.758 31.823 0.382 0.000 0.841 239 V HN 0.650 nan 8.190 nan 0.000 0.451 240 G N 1.094 109.979 108.800 0.141 0.000 2.730 240 G HA2 -0.057 3.903 3.960 0.001 0.000 0.686 240 G HA3 -0.057 3.903 3.960 0.001 0.000 0.686 240 G C -0.231 174.702 174.900 0.054 0.000 1.343 240 G CA -0.281 44.870 45.100 0.084 0.000 0.826 240 G HN 1.321 nan 8.290 nan 0.000 0.582 241 T N -0.076 114.491 114.554 0.022 0.000 2.904 241 T HA 0.612 4.962 4.350 0.001 0.000 0.290 241 T C -2.123 172.573 174.700 -0.007 0.000 1.018 241 T CA -0.994 61.103 62.100 -0.005 0.000 1.075 241 T CB 1.367 70.217 68.868 -0.029 0.000 0.986 241 T HN 0.553 nan 8.240 nan 0.000 0.523 242 P HA 0.185 nan 4.420 nan 0.000 0.259 242 P C 0.661 177.946 177.300 -0.025 0.000 1.163 242 P CA 0.330 63.412 63.100 -0.029 0.000 0.760 242 P CB -0.050 31.619 31.700 -0.051 0.000 0.762 243 G N 2.155 110.945 108.800 -0.017 0.000 2.588 243 G HA2 0.366 4.327 3.960 0.001 0.000 0.281 243 G HA3 0.366 4.327 3.960 0.001 0.000 0.281 243 G C 1.165 176.050 174.900 -0.023 0.000 1.236 243 G CA -0.022 45.068 45.100 -0.016 0.000 0.969 243 G HN 0.475 nan 8.290 nan 0.000 0.504 244 A N -0.801 122.007 122.820 -0.020 0.000 1.884 244 A HA -0.157 4.164 4.320 0.001 0.000 0.219 244 A C 2.088 179.656 177.584 -0.026 0.000 1.197 244 A CA 2.316 54.340 52.037 -0.022 0.000 0.637 244 A CB -0.878 18.113 19.000 -0.016 0.000 0.827 244 A HN 0.777 nan 8.150 nan 0.000 0.450 245 E N -0.903 119.285 120.200 -0.021 0.000 2.065 245 E HA -0.248 4.103 4.350 0.001 0.000 0.201 245 E C 1.954 178.532 176.600 -0.036 0.000 1.016 245 E CA 1.739 58.126 56.400 -0.022 0.000 0.818 245 E CB -0.220 29.472 29.700 -0.012 0.000 0.749 245 E HN 0.480 nan 8.360 nan 0.000 0.453 246 L N 0.856 122.053 121.223 -0.043 0.000 2.072 246 L HA -0.101 4.240 4.340 0.001 0.000 0.205 246 L C 2.218 179.032 176.870 -0.093 0.000 1.079 246 L CA 1.358 56.156 54.840 -0.070 0.000 0.752 246 L CB -0.512 41.507 42.059 -0.065 0.000 0.906 246 L HN 0.184 nan 8.230 nan 0.000 0.436 247 L N -0.527 120.651 121.223 -0.074 0.000 2.079 247 L HA -0.246 4.095 4.340 0.001 0.000 0.210 247 L C 2.323 179.146 176.870 -0.079 0.000 1.081 247 L CA 1.274 56.067 54.840 -0.078 0.000 0.752 247 L CB -0.494 41.532 42.059 -0.056 0.000 0.896 247 L HN 0.203 nan 8.230 nan 0.000 0.433 248 K N 0.066 120.428 120.400 -0.064 0.000 2.442 248 K HA -0.100 4.221 4.320 0.001 0.000 0.198 248 K C 1.507 178.066 176.600 -0.068 0.000 1.042 248 K CA 0.866 57.120 56.287 -0.054 0.000 0.958 248 K CB 0.016 32.494 32.500 -0.037 0.000 0.766 248 K HN 0.213 nan 8.250 nan 0.000 0.474 249 K N -0.017 120.322 120.400 -0.101 0.000 2.387 249 K HA 0.208 4.529 4.320 0.001 0.000 0.198 249 K C -0.325 176.145 176.600 -0.217 0.000 1.022 249 K CA 0.034 56.244 56.287 -0.130 0.000 1.128 249 K CB 0.478 32.893 32.500 -0.141 0.000 0.853 249 K HN 0.045 nan 8.250 nan 0.000 0.523 250 I N 0.682 121.131 120.570 -0.200 0.000 2.312 250 I HA 0.029 4.200 4.170 0.001 0.000 0.290 250 I C 1.280 177.321 176.117 -0.127 0.000 1.008 250 I CA -0.200 60.955 61.300 -0.241 0.000 1.226 250 I CB 1.814 39.688 38.000 -0.210 0.000 1.371 250 I HN -0.021 nan 8.210 nan 0.000 0.468 251 S N 3.648 119.291 115.700 -0.094 0.000 2.362 251 S HA -0.083 4.388 4.470 0.001 0.000 0.221 251 S C 1.245 175.843 174.600 -0.004 0.000 1.032 251 S CA 0.607 58.794 58.200 -0.021 0.000 0.973 251 S CB 0.099 63.316 63.200 0.027 0.000 0.849 251 S HN 0.664 nan 8.310 nan 0.000 0.465 252 S N 1.666 117.371 115.700 0.009 0.000 2.629 252 S HA 0.010 4.481 4.470 0.001 0.000 0.302 252 S C 0.943 175.549 174.600 0.011 0.000 1.244 252 S CA 0.032 58.248 58.200 0.026 0.000 1.098 252 S CB 0.202 63.428 63.200 0.044 0.000 0.858 252 S HN 0.591 nan 8.310 nan 0.000 0.502 253 E N 3.638 123.848 120.200 0.017 0.000 2.038 253 E HA -0.169 4.181 4.350 0.001 0.000 0.195 253 E C 2.161 178.777 176.600 0.027 0.000 1.000 253 E CA 1.713 58.122 56.400 0.015 0.000 0.803 253 E CB -0.234 29.475 29.700 0.015 0.000 0.750 253 E HN 0.941 nan 8.360 nan 0.000 0.448 254 S N 0.632 116.352 115.700 0.033 0.000 2.374 254 S HA -0.226 4.245 4.470 0.001 0.000 0.227 254 S C 2.181 176.825 174.600 0.074 0.000 1.037 254 S CA 1.274 59.502 58.200 0.047 0.000 1.024 254 S CB -0.527 62.691 63.200 0.031 0.000 0.861 254 S HN 0.382 nan 8.310 nan 0.000 0.456 255 A N 2.277 125.130 122.820 0.054 0.000 1.858 255 A HA -0.019 4.302 4.320 0.001 0.000 0.216 255 A C 2.427 180.055 177.584 0.075 0.000 1.190 255 A CA 1.452 53.529 52.037 0.066 0.000 0.617 255 A CB -0.749 18.262 19.000 0.018 0.000 0.827 255 A HN 0.521 nan 8.150 nan 0.000 0.443 256 R N -0.438 120.075 120.500 0.022 0.000 2.073 256 R HA -0.129 4.212 4.340 0.001 0.000 0.234 256 R C 2.156 178.463 176.300 0.011 0.000 1.134 256 R CA 1.740 57.840 56.100 -0.001 0.000 0.952 256 R CB -0.454 29.834 30.300 -0.021 0.000 0.850 256 R HN 0.716 nan 8.270 nan 0.000 0.433 257 N N -0.692 118.027 118.700 0.033 0.000 2.084 257 N HA -0.240 4.501 4.740 0.001 0.000 0.190 257 N C 1.684 177.221 175.510 0.044 0.000 1.030 257 N CA 1.334 54.403 53.050 0.031 0.000 0.849 257 N CB -0.210 38.301 38.487 0.041 0.000 1.012 257 N HN 0.183 nan 8.380 nan 0.000 0.423 258 Y N 2.247 122.538 120.300 -0.016 0.000 2.036 258 Y HA -0.219 4.330 4.550 -0.001 0.000 0.273 258 Y C 2.191 178.080 175.900 -0.018 0.000 1.135 258 Y CA 1.468 59.560 58.100 -0.014 0.000 1.106 258 Y CB -0.693 37.760 38.460 -0.011 0.000 0.976 258 Y HN -0.002 nan 8.280 nan 0.000 0.483 259 I N 0.431 120.913 120.570 -0.146 0.000 2.113 259 I HA -0.453 3.718 4.170 0.001 0.000 0.242 259 I C 2.321 178.305 176.117 -0.222 0.000 1.057 259 I CA 2.206 63.371 61.300 -0.224 0.000 1.314 259 I CB -0.611 37.359 38.000 -0.051 0.000 1.022 259 I HN 0.480 nan 8.210 nan 0.000 0.408 260 Q N -0.312 119.408 119.800 -0.134 0.000 2.435 260 Q HA -0.057 4.284 4.340 0.001 0.000 0.207 260 Q C 2.045 177.977 176.000 -0.114 0.000 0.956 260 Q CA 0.837 56.578 55.803 -0.103 0.000 0.917 260 Q CB 0.103 28.804 28.738 -0.062 0.000 0.997 260 Q HN 0.418 nan 8.270 nan 0.000 0.497 261 S N 0.236 115.843 115.700 -0.156 0.000 2.527 261 S HA 0.104 4.575 4.470 0.001 0.000 0.222 261 S C 0.728 175.217 174.600 -0.185 0.000 0.985 261 S CA 0.115 58.231 58.200 -0.138 0.000 0.921 261 S CB 0.191 63.330 63.200 -0.101 0.000 0.772 261 S HN 0.240 nan 8.310 nan 0.000 0.529 262 L N 1.871 122.931 121.223 -0.271 0.000 2.439 262 L HA 0.252 4.593 4.340 0.001 0.000 0.261 262 L C 0.417 177.208 176.870 -0.131 0.000 1.153 262 L CA -0.388 54.312 54.840 -0.234 0.000 0.808 262 L CB 0.133 42.005 42.059 -0.311 0.000 1.126 262 L HN -0.011 nan 8.230 nan 0.000 0.460 263 T N 1.325 115.824 114.554 -0.091 0.000 2.888 263 T HA 0.136 4.487 4.350 0.001 0.000 0.301 263 T C 0.078 174.747 174.700 -0.052 0.000 1.001 263 T CA -0.531 61.535 62.100 -0.058 0.000 1.147 263 T CB 0.619 69.464 68.868 -0.039 0.000 0.931 263 T HN 0.529 nan 8.240 nan 0.000 0.541 264 Q N 3.333 123.108 119.800 -0.041 0.000 2.300 264 Q HA 0.324 4.665 4.340 0.001 0.000 0.280 264 Q C -0.629 175.361 176.000 -0.017 0.000 1.033 264 Q CA 0.549 56.334 55.803 -0.031 0.000 0.903 264 Q CB 0.253 28.976 28.738 -0.024 0.000 1.195 264 Q HN 0.587 nan 8.270 nan 0.000 0.386 265 M N 4.448 124.043 119.600 -0.009 0.000 2.321 265 M HA 0.497 4.978 4.480 0.001 0.000 0.315 265 M C -2.360 173.953 176.300 0.022 0.000 1.052 265 M CA -2.369 52.935 55.300 0.007 0.000 0.936 265 M CB 2.477 35.083 32.600 0.011 0.000 1.639 265 M HN 0.657 nan 8.290 nan 0.000 0.433 266 P HA 0.158 nan 4.420 nan 0.000 0.276 266 P C -1.256 176.085 177.300 0.068 0.000 1.244 266 P CA -0.507 62.617 63.100 0.040 0.000 0.801 266 P CB 0.673 32.393 31.700 0.033 0.000 1.006 267 K N 2.592 123.043 120.400 0.085 0.000 2.447 267 K HA 0.111 4.432 4.320 0.001 0.000 0.281 267 K C 0.319 177.007 176.600 0.146 0.000 1.031 267 K CA 0.035 56.406 56.287 0.140 0.000 1.019 267 K CB -0.083 32.494 32.500 0.127 0.000 0.918 267 K HN 0.421 nan 8.250 nan 0.000 0.476 268 M N 2.863 122.572 119.600 0.181 0.000 2.228 268 M HA 0.015 4.496 4.480 0.001 0.000 0.326 268 M C 0.601 177.044 176.300 0.238 0.000 1.122 268 M CA -0.315 55.069 55.300 0.141 0.000 1.161 268 M CB 0.378 33.014 32.600 0.059 0.000 1.437 268 M HN 0.540 nan 8.290 nan 0.000 0.465 269 N N 1.124 119.921 118.700 0.161 0.000 2.405 269 N HA 0.039 4.780 4.740 0.001 0.000 0.260 269 N C 0.075 175.749 175.510 0.273 0.000 1.152 269 N CA 0.228 53.394 53.050 0.195 0.000 0.948 269 N CB 0.249 38.797 38.487 0.101 0.000 1.111 269 N HN 0.436 nan 8.380 nan 0.000 0.485 270 F N 2.445 122.442 119.950 0.079 0.000 2.171 270 F HA -0.083 4.444 4.527 0.001 0.000 0.300 270 F C 2.282 178.188 175.800 0.176 0.000 1.090 270 F CA 1.045 59.151 58.000 0.177 0.000 1.293 270 F CB -0.884 38.236 39.000 0.200 0.000 1.013 270 F HN 0.659 nan 8.300 nan 0.000 0.486 271 A N 0.014 123.005 122.820 0.285 0.000 1.978 271 A HA -0.216 4.105 4.320 0.001 0.000 0.220 271 A C 2.175 179.822 177.584 0.104 0.000 1.170 271 A CA 1.996 54.133 52.037 0.166 0.000 0.636 271 A CB -0.648 18.417 19.000 0.108 0.000 0.810 271 A HN 0.359 nan 8.150 nan 0.000 0.448 272 N N -0.240 118.503 118.700 0.071 0.000 2.251 272 N HA -0.056 4.684 4.740 0.001 0.000 0.181 272 N C 1.706 177.166 175.510 -0.083 0.000 1.019 272 N CA 1.510 54.560 53.050 0.001 0.000 0.862 272 N CB -0.349 38.136 38.487 -0.002 0.000 0.992 272 N HN 0.263 nan 8.380 nan 0.000 0.429 273 V N 0.308 120.119 119.914 -0.172 0.000 2.427 273 V HA -0.103 4.018 4.120 0.001 0.000 0.248 273 V C 0.808 176.528 176.094 -0.623 0.000 1.051 273 V CA 1.238 63.257 62.300 -0.469 0.000 1.048 273 V CB -0.479 30.870 31.823 -0.790 0.000 0.666 273 V HN 0.119 nan 8.190 nan 0.000 0.456 274 F N 0.202 120.081 119.950 -0.117 0.000 2.837 274 F HA 0.329 4.856 4.527 0.001 0.000 0.298 274 F C 1.438 177.205 175.800 -0.053 0.000 1.161 274 F CA -1.323 56.617 58.000 -0.100 0.000 1.353 274 F CB -0.969 37.968 39.000 -0.104 0.000 0.951 274 F HN 0.043 nan 8.300 nan 0.000 0.508 275 I N 0.186 120.779 120.570 0.039 0.000 4.794 275 I HA -0.354 3.817 4.170 0.001 0.000 0.060 275 I C 2.127 178.276 176.117 0.053 0.000 0.642 275 I CA 1.534 62.852 61.300 0.031 0.000 0.443 275 I CB -1.521 36.475 38.000 -0.006 0.000 0.434 275 I HN 0.238 nan 8.210 nan 0.000 0.178 276 G N 0.566 109.391 108.800 0.042 0.000 3.440 276 G HA2 0.578 4.539 3.960 0.001 0.000 0.263 276 G HA3 0.578 4.539 3.960 0.001 0.000 0.263 276 G C 0.465 175.394 174.900 0.049 0.000 1.236 276 G CA 0.242 45.366 45.100 0.040 0.000 0.927 276 G HN 0.931 nan 8.290 nan 0.000 0.530 277 A N 0.363 123.221 122.820 0.063 0.000 2.346 277 A HA 0.406 4.726 4.320 0.001 0.000 0.252 277 A C 0.755 178.362 177.584 0.038 0.000 1.089 277 A CA -0.598 51.470 52.037 0.051 0.000 0.797 277 A CB 0.263 19.286 19.000 0.039 0.000 1.047 277 A HN 0.293 nan 8.150 nan 0.000 0.494 278 N N 0.784 119.511 118.700 0.045 0.000 2.301 278 N HA -0.003 4.738 4.740 0.001 0.000 0.267 278 N C -1.843 173.674 175.510 0.011 0.000 1.304 278 N CA -1.084 52.002 53.050 0.059 0.000 0.851 278 N CB 0.710 39.289 38.487 0.155 0.000 1.070 278 N HN 0.166 nan 8.380 nan 0.000 0.483 279 P HA -0.093 nan 4.420 nan 0.000 0.222 279 P C 1.384 178.685 177.300 0.002 0.000 1.147 279 P CA 0.382 63.493 63.100 0.017 0.000 0.790 279 P CB 0.347 32.066 31.700 0.031 0.000 0.780 280 L N -0.536 120.706 121.223 0.031 0.000 2.093 280 L HA -0.075 4.266 4.340 0.001 0.000 0.208 280 L C 2.341 179.102 176.870 -0.181 0.000 1.085 280 L CA 1.669 56.556 54.840 0.078 0.000 0.755 280 L CB -1.929 40.264 42.059 0.223 0.000 0.904 280 L HN -0.070 nan 8.230 nan 0.000 0.435 281 A N -1.091 121.459 122.820 -0.451 0.000 1.898 281 A HA -0.122 4.199 4.320 0.001 0.000 0.216 281 A C 2.341 179.618 177.584 -0.513 0.000 1.181 281 A CA 1.680 53.177 52.037 -0.900 0.000 0.620 281 A CB -0.763 17.752 19.000 -0.809 0.000 0.819 281 A HN 0.215 nan 8.150 nan 0.000 0.442 282 V N 0.514 120.263 119.914 -0.275 0.000 2.343 282 V HA -0.271 3.850 4.120 0.001 0.000 0.247 282 V C 2.276 178.306 176.094 -0.106 0.000 1.051 282 V CA 2.465 64.675 62.300 -0.150 0.000 1.036 282 V CB -0.908 30.926 31.823 0.018 0.000 0.654 282 V HN 0.726 nan 8.190 nan 0.000 0.451 283 D N -0.190 120.154 120.400 -0.095 0.000 2.117 283 D HA -0.183 4.458 4.640 0.001 0.000 0.198 283 D C 1.976 178.195 176.300 -0.135 0.000 0.982 283 D CA 1.109 55.084 54.000 -0.042 0.000 0.828 283 D CB -0.093 40.766 40.800 0.098 0.000 0.967 283 D HN 0.266 nan 8.370 nan 0.000 0.464 284 L N 0.017 121.016 121.223 -0.374 0.000 2.017 284 L HA -0.094 4.246 4.340 0.001 0.000 0.208 284 L C 1.973 178.660 176.870 -0.305 0.000 1.073 284 L CA 1.369 55.872 54.840 -0.561 0.000 0.745 284 L CB -0.747 40.814 42.059 -0.829 0.000 0.894 284 L HN 0.155 nan 8.230 nan 0.000 0.432 285 L N 0.282 121.328 121.223 -0.296 0.000 2.042 285 L HA -0.227 4.114 4.340 0.001 0.000 0.210 285 L C 2.700 179.561 176.870 -0.014 0.000 1.076 285 L CA 2.212 56.941 54.840 -0.185 0.000 0.749 285 L CB -1.319 40.532 42.059 -0.348 0.000 0.893 285 L HN 0.644 nan 8.230 nan 0.000 0.432 286 E N -1.155 118.957 120.200 -0.145 0.000 2.347 286 E HA -0.208 4.143 4.350 0.001 0.000 0.196 286 E C 1.695 178.142 176.600 -0.255 0.000 1.008 286 E CA 0.866 56.953 56.400 -0.523 0.000 0.852 286 E CB -0.202 29.009 29.700 -0.815 0.000 0.783 286 E HN 0.447 nan 8.360 nan 0.000 0.505 287 K N -0.076 120.246 120.400 -0.130 0.000 2.361 287 K HA 0.158 4.479 4.320 0.001 0.000 0.196 287 K C 1.932 178.536 176.600 0.008 0.000 1.039 287 K CA 0.543 56.803 56.287 -0.045 0.000 1.001 287 K CB 0.146 32.640 32.500 -0.009 0.000 0.795 287 K HN 0.168 nan 8.250 nan 0.000 0.495 288 M N 0.167 119.761 119.600 -0.010 0.000 2.357 288 M HA 0.039 4.520 4.480 0.001 0.000 0.266 288 M C 0.821 177.160 176.300 0.065 0.000 1.095 288 M CA 0.981 56.300 55.300 0.032 0.000 1.156 288 M CB 0.349 32.935 32.600 -0.024 0.000 1.365 288 M HN -0.022 nan 8.290 nan 0.000 0.447 289 L N 1.337 122.572 121.223 0.020 0.000 3.029 289 L HA 0.260 4.600 4.340 0.001 0.000 0.231 289 L C -0.704 176.346 176.870 0.301 0.000 1.327 289 L CA -0.640 54.173 54.840 -0.044 0.000 1.166 289 L CB -0.081 41.924 42.059 -0.091 0.000 1.532 289 L HN -0.070 nan 8.230 nan 0.000 0.473 290 V N 0.615 120.731 119.914 0.336 0.000 2.439 290 V HA 0.067 4.188 4.120 0.001 0.000 0.282 290 V C 1.113 177.430 176.094 0.371 0.000 1.039 290 V CA -0.440 62.027 62.300 0.278 0.000 0.913 290 V CB 2.337 34.249 31.823 0.150 0.000 0.983 290 V HN 0.336 nan 8.190 nan 0.000 0.460 291 L N 2.630 124.009 121.223 0.260 0.000 2.046 291 L HA 0.015 4.356 4.340 0.001 0.000 0.208 291 L C 1.323 178.221 176.870 0.045 0.000 1.077 291 L CA 1.646 56.558 54.840 0.120 0.000 0.747 291 L CB -0.353 41.742 42.059 0.061 0.000 0.896 291 L HN 0.766 nan 8.230 nan 0.000 0.432 292 D N -1.177 119.258 120.400 0.057 0.000 2.344 292 D HA -0.016 4.625 4.640 0.001 0.000 0.253 292 D C 1.390 177.736 176.300 0.077 0.000 1.255 292 D CA 0.661 54.679 54.000 0.031 0.000 0.894 292 D CB 1.116 41.929 40.800 0.022 0.000 1.067 292 D HN 0.318 nan 8.370 nan 0.000 0.492 293 S N 2.759 118.512 115.700 0.087 0.000 2.469 293 S HA -0.163 4.308 4.470 0.001 0.000 0.238 293 S C 1.041 175.722 174.600 0.134 0.000 0.998 293 S CA 0.623 58.909 58.200 0.143 0.000 0.957 293 S CB 0.104 63.423 63.200 0.197 0.000 0.764 293 S HN 0.399 nan 8.310 nan 0.000 0.514 294 D N 1.450 121.915 120.400 0.108 0.000 2.312 294 D HA 0.037 4.678 4.640 0.001 0.000 0.211 294 D C 1.477 177.824 176.300 0.078 0.000 0.964 294 D CA 0.759 54.815 54.000 0.092 0.000 0.877 294 D CB 0.004 40.849 40.800 0.075 0.000 0.924 294 D HN 0.392 nan 8.370 nan 0.000 0.515 295 K N 0.140 120.588 120.400 0.079 0.000 2.355 295 K HA 0.125 4.446 4.320 0.001 0.000 0.198 295 K C 0.843 177.494 176.600 0.086 0.000 1.039 295 K CA -0.273 56.056 56.287 0.071 0.000 1.075 295 K CB 0.862 33.396 32.500 0.056 0.000 0.870 295 K HN 0.029 nan 8.250 nan 0.000 0.540 296 R N 1.430 121.998 120.500 0.113 0.000 2.590 296 R HA 0.155 4.495 4.340 0.001 0.000 0.274 296 R C 0.157 176.527 176.300 0.117 0.000 1.061 296 R CA -0.125 56.055 56.100 0.134 0.000 1.081 296 R CB 0.294 30.706 30.300 0.186 0.000 0.984 296 R HN 0.060 nan 8.270 nan 0.000 0.448 297 I N 3.014 123.648 120.570 0.107 0.000 2.813 297 I HA -0.058 4.113 4.170 0.001 0.000 0.287 297 I C 0.620 176.809 176.117 0.119 0.000 1.196 297 I CA 0.454 61.816 61.300 0.103 0.000 1.421 297 I CB 0.861 38.917 38.000 0.094 0.000 1.365 297 I HN 0.776 nan 8.210 nan 0.000 0.591 298 T N 3.648 118.270 114.554 0.114 0.000 2.847 298 T HA 0.463 4.814 4.350 0.001 0.000 0.279 298 T C 1.038 175.809 174.700 0.120 0.000 0.984 298 T CA -0.178 62.000 62.100 0.130 0.000 0.988 298 T CB 1.564 70.501 68.868 0.116 0.000 1.040 298 T HN 0.702 nan 8.240 nan 0.000 0.528 299 A N 0.953 123.851 122.820 0.129 0.000 1.877 299 A HA 0.180 4.501 4.320 0.001 0.000 0.216 299 A C 2.675 180.276 177.584 0.027 0.000 1.186 299 A CA 1.943 54.009 52.037 0.048 0.000 0.620 299 A CB -1.637 17.350 19.000 -0.022 0.000 0.822 299 A HN 1.271 nan 8.150 nan 0.000 0.443 300 A N -0.689 122.164 122.820 0.054 0.000 1.883 300 A HA -0.271 4.050 4.320 0.001 0.000 0.217 300 A C 2.142 179.764 177.584 0.063 0.000 1.186 300 A CA 1.909 53.980 52.037 0.057 0.000 0.624 300 A CB -0.699 18.345 19.000 0.074 0.000 0.822 300 A HN 0.662 nan 8.150 nan 0.000 0.444 301 Q N -0.835 119.013 119.800 0.080 0.000 2.084 301 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 301 Q C 2.410 178.485 176.000 0.124 0.000 0.978 301 Q CA 1.391 57.249 55.803 0.092 0.000 0.844 301 Q CB -0.404 28.393 28.738 0.098 0.000 0.898 301 Q HN 0.694 nan 8.270 nan 0.000 0.426 302 A N 0.738 123.637 122.820 0.133 0.000 1.972 302 A HA -0.160 4.161 4.320 0.001 0.000 0.219 302 A C 2.025 179.773 177.584 0.273 0.000 1.169 302 A CA 1.065 53.227 52.037 0.210 0.000 0.635 302 A CB -0.607 18.489 19.000 0.160 0.000 0.810 302 A HN 0.300 nan 8.150 nan 0.000 0.446 303 L N -1.014 120.253 121.223 0.073 0.000 2.093 303 L HA -0.150 4.191 4.340 0.001 0.000 0.208 303 L C 2.820 179.592 176.870 -0.164 0.000 1.085 303 L CA 0.965 55.793 54.840 -0.020 0.000 0.755 303 L CB -0.370 41.662 42.059 -0.046 0.000 0.904 303 L HN 0.423 nan 8.230 nan 0.000 0.435 304 A N -2.004 120.689 122.820 -0.213 0.000 2.235 304 A HA -0.102 4.219 4.320 0.001 0.000 0.208 304 A C 1.014 178.606 177.584 0.014 0.000 1.172 304 A CA 0.097 51.952 52.037 -0.303 0.000 0.786 304 A CB -0.781 18.173 19.000 -0.077 0.000 0.804 304 A HN 0.341 nan 8.150 nan 0.000 0.479 305 H N -0.229 118.906 119.070 0.108 0.000 2.707 305 H HA 0.329 4.886 4.556 0.001 0.000 0.359 305 H C 1.444 176.841 175.328 0.115 0.000 1.113 305 H CA 0.407 56.529 56.048 0.125 0.000 1.422 305 H CB 1.191 31.047 29.762 0.156 0.000 1.443 305 H HN 0.140 nan 8.280 nan 0.000 0.591 306 A N 4.942 127.634 122.820 -0.214 0.000 2.032 306 A HA -0.266 4.055 4.320 0.001 0.000 0.221 306 A C 1.986 179.643 177.584 0.121 0.000 1.165 306 A CA 1.413 53.425 52.037 -0.041 0.000 0.645 306 A CB -0.951 17.963 19.000 -0.144 0.000 0.807 306 A HN 0.850 nan 8.150 nan 0.000 0.453 307 Y N -0.384 119.987 120.300 0.119 0.000 2.256 307 Y HA -0.191 4.360 4.550 0.001 0.000 0.288 307 Y C 1.094 176.824 175.900 -0.284 0.000 1.155 307 Y CA 1.400 59.382 58.100 -0.198 0.000 1.203 307 Y CB -0.400 37.734 38.460 -0.543 0.000 0.980 307 Y HN 0.340 nan 8.280 nan 0.000 0.530 308 F N -1.055 119.009 119.950 0.190 0.000 2.668 308 F HA 0.349 4.877 4.527 0.001 0.000 0.297 308 F C 1.962 177.828 175.800 0.109 0.000 1.124 308 F CA 0.121 58.201 58.000 0.134 0.000 1.353 308 F CB -0.446 38.726 39.000 0.287 0.000 0.992 308 F HN 0.042 nan 8.300 nan 0.000 0.524 309 A N 0.856 123.770 122.820 0.157 0.000 1.986 309 A HA -0.290 4.031 4.320 0.001 0.000 0.220 309 A C 2.246 179.834 177.584 0.006 0.000 1.171 309 A CA 2.128 54.227 52.037 0.103 0.000 0.640 309 A CB -0.616 18.408 19.000 0.040 0.000 0.811 309 A HN 0.627 nan 8.150 nan 0.000 0.451 310 Q N -2.947 116.793 119.800 -0.099 0.000 2.432 310 Q HA 0.005 4.346 4.340 0.001 0.000 0.205 310 Q C 1.252 176.902 176.000 -0.583 0.000 0.945 310 Q CA 1.294 56.895 55.803 -0.336 0.000 0.924 310 Q CB -0.319 28.152 28.738 -0.444 0.000 1.016 310 Q HN 0.752 nan 8.270 nan 0.000 0.503 311 Y N -0.873 119.325 120.300 -0.170 0.000 2.581 311 Y HA 0.166 4.717 4.550 0.001 0.000 0.271 311 Y C 0.596 176.258 175.900 -0.396 0.000 1.100 311 Y CA -0.599 57.240 58.100 -0.435 0.000 1.281 311 Y CB 0.261 38.192 38.460 -0.881 0.000 1.237 311 Y HN 0.195 nan 8.280 nan 0.000 0.514 312 H N 1.930 120.960 119.070 -0.067 0.000 3.004 312 H HA 0.153 4.710 4.556 0.001 0.000 0.316 312 H C -0.960 174.429 175.328 0.102 0.000 1.014 312 H CA 0.091 56.225 56.048 0.143 0.000 1.454 312 H CB 0.251 30.158 29.762 0.241 0.000 1.472 312 H HN 0.083 nan 8.280 nan 0.000 0.571 313 D N 6.859 127.161 120.400 -0.163 0.000 2.386 313 D HA 0.145 4.785 4.640 0.001 0.000 0.247 313 D C -2.229 173.954 176.300 -0.196 0.000 1.336 313 D CA -1.952 51.909 54.000 -0.232 0.000 0.976 313 D CB 1.655 42.425 40.800 -0.051 0.000 1.257 313 D HN 0.356 nan 8.370 nan 0.000 0.570 314 P HA -0.024 nan 4.420 nan 0.000 0.228 314 P C 0.310 177.618 177.300 0.014 0.000 1.151 314 P CA 0.630 63.694 63.100 -0.060 0.000 0.770 314 P CB 0.550 32.236 31.700 -0.024 0.000 0.786 315 D N -0.574 119.820 120.400 -0.010 0.000 2.340 315 D HA -0.023 4.618 4.640 0.001 0.000 0.220 315 D C 0.410 176.727 176.300 0.027 0.000 1.039 315 D CA 0.715 54.723 54.000 0.013 0.000 0.866 315 D CB -0.042 40.758 40.800 -0.001 0.000 0.913 315 D HN 0.209 nan 8.370 nan 0.000 0.523 316 D N 0.501 120.927 120.400 0.043 0.000 2.819 316 D HA 0.075 4.716 4.640 0.001 0.000 0.326 316 D C -0.689 175.670 176.300 0.098 0.000 1.408 316 D CA -0.133 53.901 54.000 0.057 0.000 0.811 316 D CB 0.126 40.959 40.800 0.055 0.000 1.148 316 D HN -0.117 nan 8.370 nan 0.000 0.457 317 E N 1.485 121.752 120.200 0.111 0.000 3.386 317 E HA 0.227 4.578 4.350 0.001 0.000 0.236 317 E C -2.418 174.271 176.600 0.149 0.000 1.227 317 E CA -1.497 54.987 56.400 0.140 0.000 0.970 317 E CB 1.501 31.299 29.700 0.162 0.000 1.343 317 E HN 0.257 nan 8.360 nan 0.000 0.397 318 P HA 0.209 nan 4.420 nan 0.000 0.276 318 P C -0.141 177.320 177.300 0.268 0.000 1.261 318 P CA -0.425 62.791 63.100 0.192 0.000 0.800 318 P CB 1.297 33.100 31.700 0.172 0.000 1.066 319 V N -0.325 119.720 119.914 0.217 0.000 3.096 319 V HA 0.635 4.755 4.120 0.001 0.000 0.319 319 V C 0.391 176.559 176.094 0.122 0.000 1.103 319 V CA -0.887 61.495 62.300 0.136 0.000 1.016 319 V CB 1.606 33.463 31.823 0.057 0.000 1.090 319 V HN 0.804 nan 8.190 nan 0.000 0.449 320 A N 0.930 123.610 122.820 -0.234 0.000 2.293 320 A HA 0.512 4.833 4.320 0.001 0.000 0.302 320 A C -0.205 177.345 177.584 -0.057 0.000 1.119 320 A CA -0.570 51.242 52.037 -0.375 0.000 0.823 320 A CB 0.144 18.529 19.000 -1.026 0.000 1.097 320 A HN 0.823 nan 8.150 nan 0.000 0.491 321 D N 1.305 121.728 120.400 0.038 0.000 2.419 321 D HA 0.211 4.852 4.640 0.001 0.000 0.236 321 D C -2.222 174.218 176.300 0.233 0.000 1.165 321 D CA -0.305 53.769 54.000 0.123 0.000 0.882 321 D CB -0.098 40.769 40.800 0.113 0.000 1.201 321 D HN 0.194 nan 8.370 nan 0.000 0.443 322 P HA -0.103 nan 4.420 nan 0.000 0.259 322 P C -0.682 176.719 177.300 0.169 0.000 1.163 322 P CA 0.528 63.712 63.100 0.140 0.000 0.760 322 P CB -0.017 31.740 31.700 0.095 0.000 0.762 323 Y N 3.346 123.573 120.300 -0.123 0.000 2.356 323 Y HA 0.276 4.827 4.550 0.001 0.000 0.334 323 Y C -0.162 175.642 175.900 -0.160 0.000 0.958 323 Y CA -1.731 56.156 58.100 -0.354 0.000 1.196 323 Y CB 0.626 38.838 38.460 -0.413 0.000 1.137 323 Y HN 0.233 nan 8.280 nan 0.000 0.485 324 D N 4.874 124.979 120.400 -0.491 0.000 2.359 324 D HA 0.075 4.715 4.640 0.001 0.000 0.250 324 D C -0.123 175.849 176.300 -0.546 0.000 1.264 324 D CA 0.449 54.225 54.000 -0.373 0.000 0.911 324 D CB 0.687 41.402 40.800 -0.142 0.000 1.056 324 D HN 0.765 nan 8.370 nan 0.000 0.499 325 Q N 1.654 121.164 119.800 -0.483 0.000 2.201 325 Q HA 0.041 4.382 4.340 0.001 0.000 0.217 325 Q C 1.548 177.299 176.000 -0.416 0.000 0.860 325 Q CA -0.175 55.330 55.803 -0.497 0.000 0.984 325 Q CB 0.439 28.923 28.738 -0.424 0.000 1.095 325 Q HN 0.540 nan 8.270 nan 0.000 0.477 326 S N 0.263 115.858 115.700 -0.176 0.000 2.419 326 S HA -0.203 4.268 4.470 0.001 0.000 0.233 326 S C 1.713 176.292 174.600 -0.035 0.000 1.016 326 S CA 0.843 58.985 58.200 -0.096 0.000 0.974 326 S CB -0.674 62.513 63.200 -0.022 0.000 0.786 326 S HN 0.622 nan 8.310 nan 0.000 0.492 327 F N 2.390 122.397 119.950 0.096 0.000 2.250 327 F HA 0.054 4.583 4.527 0.002 0.000 0.301 327 F C 2.007 177.967 175.800 0.266 0.000 1.077 327 F CA 1.115 59.264 58.000 0.249 0.000 1.348 327 F CB -0.738 38.547 39.000 0.476 0.000 1.040 327 F HN 0.045 nan 8.300 nan 0.000 0.509 328 E N 1.118 120.904 120.200 -0.690 0.000 2.160 328 E HA -0.171 4.179 4.350 0.001 0.000 0.195 328 E C 2.369 178.901 176.600 -0.114 0.000 0.991 328 E CA 1.548 57.665 56.400 -0.472 0.000 0.810 328 E CB -0.517 28.848 29.700 -0.559 0.000 0.742 328 E HN 0.664 nan 8.360 nan 0.000 0.466 329 S N -0.092 115.566 115.700 -0.071 0.000 2.558 329 S HA 0.082 4.553 4.470 0.001 0.000 0.217 329 S C 0.996 175.630 174.600 0.058 0.000 0.975 329 S CA -0.130 58.059 58.200 -0.017 0.000 0.912 329 S CB 0.149 63.324 63.200 -0.041 0.000 0.776 329 S HN 0.009 nan 8.310 nan 0.000 0.526 330 R N 1.756 122.345 120.500 0.147 0.000 2.308 330 R HA 0.390 4.731 4.340 0.001 0.000 0.305 330 R C -1.455 175.004 176.300 0.265 0.000 1.053 330 R CA -0.419 55.779 56.100 0.163 0.000 0.957 330 R CB 0.508 30.884 30.300 0.125 0.000 1.022 330 R HN 0.224 nan 8.270 nan 0.000 0.461 331 D N 3.092 123.581 120.400 0.149 0.000 2.392 331 D HA 0.292 4.933 4.640 0.001 0.000 0.228 331 D C -0.572 175.772 176.300 0.073 0.000 1.074 331 D CA -0.283 53.819 54.000 0.171 0.000 0.838 331 D CB 1.077 41.936 40.800 0.098 0.000 1.067 331 D HN -0.035 nan 8.370 nan 0.000 0.511 332 L N 1.408 122.686 121.223 0.092 0.000 2.283 332 L HA 0.526 4.867 4.340 0.001 0.000 0.259 332 L C -0.305 176.521 176.870 -0.072 0.000 1.027 332 L CA -0.903 53.803 54.840 -0.224 0.000 0.828 332 L CB 1.417 42.907 42.059 -0.948 0.000 1.380 332 L HN 0.252 nan 8.230 nan 0.000 0.425 333 L N 1.351 122.486 121.223 -0.148 0.000 2.439 333 L HA 0.321 4.662 4.340 0.001 0.000 0.261 333 L C 1.453 178.343 176.870 0.033 0.000 1.153 333 L CA -0.376 54.449 54.840 -0.026 0.000 0.808 333 L CB 0.572 42.598 42.059 -0.055 0.000 1.126 333 L HN 0.560 nan 8.230 nan 0.000 0.460 334 I N 0.462 121.106 120.570 0.122 0.000 2.163 334 I HA -0.290 3.880 4.170 0.001 0.000 0.243 334 I C 1.705 177.860 176.117 0.064 0.000 1.085 334 I CA 1.331 62.740 61.300 0.182 0.000 1.347 334 I CB -0.182 37.898 38.000 0.134 0.000 1.044 334 I HN 0.738 nan 8.210 nan 0.000 0.408 335 D N 0.557 120.942 120.400 -0.025 0.000 2.218 335 D HA -0.158 4.482 4.640 0.001 0.000 0.204 335 D C 2.122 178.354 176.300 -0.113 0.000 0.976 335 D CA 1.064 55.012 54.000 -0.087 0.000 0.853 335 D CB -0.070 40.681 40.800 -0.082 0.000 0.939 335 D HN 0.456 nan 8.370 nan 0.000 0.481 336 E N -0.564 119.542 120.200 -0.157 0.000 2.028 336 E HA -0.140 4.211 4.350 0.001 0.000 0.190 336 E C 2.178 178.605 176.600 -0.288 0.000 0.984 336 E CA 0.648 56.884 56.400 -0.273 0.000 0.800 336 E CB -0.242 29.212 29.700 -0.410 0.000 0.758 336 E HN 0.407 nan 8.360 nan 0.000 0.448 337 W N 1.815 123.049 121.300 -0.109 0.000 2.350 337 W HA -0.166 4.494 4.660 0.001 0.000 0.289 337 W C 2.478 178.972 176.519 -0.041 0.000 1.215 337 W CA 0.776 58.050 57.345 -0.119 0.000 1.236 337 W CB 0.029 29.490 29.460 0.003 0.000 1.130 337 W HN 0.037 nan 8.180 nan 0.000 0.541 338 K N 0.210 120.657 120.400 0.079 0.000 2.025 338 K HA -0.192 4.129 4.320 0.001 0.000 0.207 338 K C 2.369 178.994 176.600 0.042 0.000 1.049 338 K CA 1.708 57.856 56.287 -0.231 0.000 0.933 338 K CB -0.535 31.597 32.500 -0.613 0.000 0.714 338 K HN -0.011 nan 8.250 nan 0.000 0.438 339 S N 0.674 116.372 115.700 -0.004 0.000 2.368 339 S HA -0.091 4.380 4.470 0.001 0.000 0.225 339 S C 1.995 176.655 174.600 0.100 0.000 1.030 339 S CA 1.006 59.229 58.200 0.039 0.000 0.999 339 S CB -0.279 62.901 63.200 -0.034 0.000 0.844 339 S HN 0.360 nan 8.310 nan 0.000 0.459 340 L N 0.785 122.032 121.223 0.040 0.000 2.046 340 L HA -0.104 4.237 4.340 0.001 0.000 0.208 340 L C 2.825 179.877 176.870 0.303 0.000 1.077 340 L CA 1.708 56.584 54.840 0.061 0.000 0.747 340 L CB -1.081 40.817 42.059 -0.268 0.000 0.896 340 L HN 0.347 nan 8.230 nan 0.000 0.432 341 T N -1.511 113.296 114.554 0.421 0.000 2.746 341 T HA -0.248 4.103 4.350 0.001 0.000 0.267 341 T C 1.699 176.602 174.700 0.338 0.000 1.039 341 T CA 1.324 63.747 62.100 0.538 0.000 1.142 341 T CB -0.384 68.918 68.868 0.724 0.000 0.866 341 T HN 0.262 nan 8.240 nan 0.000 0.444 342 Y N 2.462 122.803 120.300 0.068 0.000 2.128 342 Y HA -0.184 4.367 4.550 0.001 0.000 0.284 342 Y C 2.049 177.859 175.900 -0.150 0.000 1.154 342 Y CA 1.362 59.249 58.100 -0.354 0.000 1.149 342 Y CB -0.495 37.669 38.460 -0.493 0.000 0.976 342 Y HN 0.157 nan 8.280 nan 0.000 0.505 343 D N -0.107 120.276 120.400 -0.029 0.000 2.117 343 D HA -0.164 4.477 4.640 0.001 0.000 0.197 343 D C 2.013 178.292 176.300 -0.035 0.000 0.987 343 D CA 1.456 55.422 54.000 -0.057 0.000 0.829 343 D CB -0.201 40.626 40.800 0.045 0.000 0.961 343 D HN 0.446 nan 8.370 nan 0.000 0.460 344 E N 0.497 120.733 120.200 0.059 0.000 2.153 344 E HA -0.089 4.262 4.350 0.001 0.000 0.194 344 E C 2.428 179.060 176.600 0.053 0.000 0.988 344 E CA 0.258 56.707 56.400 0.082 0.000 0.811 344 E CB -0.155 29.611 29.700 0.111 0.000 0.746 344 E HN 0.186 nan 8.360 nan 0.000 0.466 345 V N 1.771 121.666 119.914 -0.031 0.000 2.270 345 V HA -0.224 3.897 4.120 0.001 0.000 0.245 345 V C 2.361 178.424 176.094 -0.051 0.000 1.043 345 V CA 1.198 63.467 62.300 -0.053 0.000 1.014 345 V CB -0.350 31.397 31.823 -0.126 0.000 0.645 345 V HN 0.201 nan 8.190 nan 0.000 0.447 346 I N 1.316 121.753 120.570 -0.221 0.000 2.394 346 I HA -0.140 4.030 4.170 0.001 0.000 0.251 346 I C 2.468 178.567 176.117 -0.030 0.000 1.136 346 I CA 2.120 63.315 61.300 -0.175 0.000 1.425 346 I CB -1.307 36.495 38.000 -0.332 0.000 1.079 346 I HN 0.546 nan 8.210 nan 0.000 0.425 347 S N 0.051 115.751 115.700 0.001 0.000 2.603 347 S HA -0.034 4.437 4.470 0.001 0.000 0.220 347 S C 0.726 175.376 174.600 0.083 0.000 0.967 347 S CA -0.458 57.764 58.200 0.036 0.000 0.920 347 S CB -0.979 62.241 63.200 0.034 0.000 0.773 347 S HN 0.226 nan 8.310 nan 0.000 0.529 348 F N 2.930 122.878 119.950 -0.004 0.000 2.571 348 F HA 0.382 4.909 4.527 0.001 0.000 0.384 348 F C -0.347 175.468 175.800 0.024 0.000 1.058 348 F CA -0.467 57.544 58.000 0.020 0.000 1.200 348 F CB 0.558 39.578 39.000 0.033 0.000 1.077 348 F HN -0.075 nan 8.300 nan 0.000 0.558 349 V N 9.261 128.715 119.914 -0.766 0.000 2.334 349 V HA 0.312 4.433 4.120 0.001 0.000 0.281 349 V C -1.739 173.761 176.094 -0.989 0.000 1.016 349 V CA -1.490 60.423 62.300 -0.645 0.000 0.832 349 V CB 0.942 32.581 31.823 -0.306 0.000 0.999 349 V HN 0.696 nan 8.190 nan 0.000 0.439 350 P HA 0.301 nan 4.420 nan 0.000 0.275 350 P C -2.216 174.973 177.300 -0.186 0.000 1.266 350 P CA -1.470 61.394 63.100 -0.394 0.000 0.793 350 P CB 0.308 32.010 31.700 0.003 0.000 1.074 351 P HA 0.018 nan 4.420 nan 0.000 0.218 351 P C -1.698 175.585 177.300 -0.030 0.000 1.148 351 P CA 1.352 64.431 63.100 -0.035 0.000 0.822 351 P CB -1.688 30.017 31.700 0.009 0.000 0.784 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 352 P CB 0.000 31.696 31.700 -0.007 0.000 0.726