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 1ynn_1_B DATA FIRST_RESID 4 DATA SEQUENCE SKLKAPVFTA TTQGDHYGEF VLEPLERGFG VTLGNPLRRI LLSSIPGTAV DATA SEQUENCE TSVYIEDVLH EFSTIPGVKE DVVEIILNLK ELVVRFLDPK MASTTLILRA DATA SEQUENCE EGPKEVRAGD FTPSADVEIM NPDLHIATLE EGGKLYMEVR VDRGVGYVPA DATA SEQUENCE ERHGIKDRIN AIPVDAIFSP VRRVAFQVED TRLGQRTDLD KLTLRIWTDG DATA SEQUENCE SVTPLEALNQ AVAILKEHLN YFANP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.604 174.600 0.007 0.000 1.055 4 S CA 0.000 58.205 58.200 0.009 0.000 1.107 4 S CB 0.000 63.203 63.200 0.006 0.000 0.593 5 K N 0.434 120.835 120.400 0.003 0.000 2.040 5 K HA -0.042 4.278 4.320 -0.000 0.000 0.785 5 K C 0.015 176.614 176.600 -0.001 0.000 2.042 5 K CA 0.361 56.649 56.287 0.002 0.000 1.245 5 K CB -1.767 30.737 32.500 0.005 0.000 2.317 5 K HN 1.259 nan 8.250 nan 0.000 0.323 6 L N -2.748 118.475 121.223 0.001 0.000 6.998 6 L HA -0.327 4.013 4.340 -0.000 0.000 0.153 6 L C -0.658 176.208 176.870 -0.006 0.000 1.261 6 L CA 1.496 56.336 54.840 -0.001 0.000 1.569 6 L CB -0.905 41.156 42.059 0.003 0.000 2.621 6 L HN 0.762 nan 8.230 nan 0.000 1.065 7 K N -0.843 119.552 120.400 -0.008 0.000 2.533 7 K HA 0.905 5.225 4.320 -0.000 0.000 0.272 7 K C -0.831 175.760 176.600 -0.016 0.000 0.985 7 K CA -0.427 55.853 56.287 -0.011 0.000 0.876 7 K CB 1.605 34.101 32.500 -0.006 0.000 1.452 7 K HN 1.164 nan 8.250 nan 0.000 0.439 8 A N 1.625 124.433 122.820 -0.020 0.000 2.498 8 A HA 0.406 4.726 4.320 -0.000 0.000 0.239 8 A C -1.897 175.684 177.584 -0.005 0.000 1.068 8 A CA -0.490 51.533 52.037 -0.023 0.000 0.766 8 A CB -0.975 18.009 19.000 -0.027 0.000 1.003 8 A HN 0.593 nan 8.150 nan 0.000 0.497 9 P HA 0.560 nan 4.420 nan 0.000 0.281 9 P C -1.035 176.298 177.300 0.055 0.000 1.281 9 P CA -0.589 62.528 63.100 0.028 0.000 0.811 9 P CB 0.717 32.439 31.700 0.036 0.000 1.154 10 V N -0.162 119.795 119.914 0.072 0.000 2.483 10 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 10 V C -0.573 175.614 176.094 0.154 0.000 1.035 10 V CA -0.447 61.909 62.300 0.093 0.000 0.896 10 V CB 1.055 32.908 31.823 0.051 0.000 0.986 10 V HN 0.442 nan 8.190 nan 0.000 0.447 11 F N 4.499 124.457 119.950 0.014 0.000 2.359 11 F HA 0.572 5.099 4.527 -0.000 0.000 0.369 11 F C 0.615 176.438 175.800 0.038 0.000 1.084 11 F CA -0.265 57.753 58.000 0.030 0.000 1.096 11 F CB 0.997 40.012 39.000 0.025 0.000 1.335 11 F HN 0.700 nan 8.300 nan 0.000 0.457 12 T N 2.130 116.498 114.554 -0.309 0.000 2.918 12 T HA 0.792 5.142 4.350 -0.000 0.000 0.283 12 T C -0.245 174.169 174.700 -0.478 0.000 1.001 12 T CA -0.401 61.531 62.100 -0.280 0.000 1.041 12 T CB 1.811 70.574 68.868 -0.176 0.000 1.028 12 T HN 0.935 nan 8.240 nan 0.000 0.511 13 A N 1.861 124.494 122.820 -0.312 0.000 3.158 13 A HA 0.520 4.840 4.320 -0.000 0.000 0.302 13 A C 0.124 177.484 177.584 -0.373 0.000 1.162 13 A CA -0.813 51.005 52.037 -0.365 0.000 0.824 13 A CB 0.127 19.122 19.000 -0.009 0.000 1.322 13 A HN 0.801 nan 8.150 nan 0.000 0.510 14 T N 2.199 116.500 114.554 -0.423 0.000 2.751 14 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 14 T C 0.396 174.820 174.700 -0.460 0.000 0.919 14 T CA 0.964 62.855 62.100 -0.349 0.000 1.136 14 T CB 0.305 69.005 68.868 -0.281 0.000 0.875 14 T HN 0.622 nan 8.240 nan 0.000 0.532 15 T N 2.339 116.694 114.554 -0.333 0.000 2.918 15 T HA 0.380 4.730 4.350 -0.000 0.000 0.286 15 T C 0.818 175.388 174.700 -0.217 0.000 1.026 15 T CA -0.645 61.257 62.100 -0.330 0.000 1.031 15 T CB 1.941 70.690 68.868 -0.199 0.000 1.046 15 T HN 0.584 nan 8.240 nan 0.000 0.479 16 Q N 2.675 122.354 119.800 -0.202 0.000 2.019 16 Q HA 0.454 4.794 4.340 -0.000 0.000 0.195 16 Q C 0.960 176.978 176.000 0.030 0.000 0.981 16 Q CA 1.778 57.548 55.803 -0.054 0.000 0.832 16 Q CB -0.143 28.597 28.738 0.004 0.000 0.902 16 Q HN 1.006 nan 8.270 nan 0.000 0.461 17 G N 0.319 109.165 108.800 0.077 0.000 2.556 17 G HA2 0.180 4.140 3.960 -0.000 0.000 0.231 17 G HA3 0.180 4.140 3.960 -0.000 0.000 0.231 17 G C -0.471 174.497 174.900 0.113 0.000 1.687 17 G CA 0.203 45.352 45.100 0.081 0.000 0.917 17 G HN 0.518 nan 8.290 nan 0.000 0.492 18 D N -0.937 119.552 120.400 0.149 0.000 1.513 18 D HA -0.128 4.512 4.640 -0.000 0.000 0.309 18 D C 0.243 176.684 176.300 0.234 0.000 0.516 18 D CA 0.705 54.794 54.000 0.148 0.000 0.593 18 D CB -1.092 39.758 40.800 0.084 0.000 3.084 18 D HN 0.923 nan 8.370 nan 0.000 0.370 19 H N -0.776 118.362 119.070 0.114 0.000 2.595 19 H HA 0.595 5.151 4.556 -0.000 0.000 0.346 19 H C -0.491 174.941 175.328 0.174 0.000 1.181 19 H CA -0.669 55.478 56.048 0.165 0.000 1.242 19 H CB 1.588 31.474 29.762 0.207 0.000 1.652 19 H HN 0.321 nan 8.280 nan 0.000 0.548 20 Y N 0.320 120.533 120.300 -0.144 0.000 2.654 20 Y HA -0.222 4.328 4.550 -0.000 0.000 0.054 20 Y C -0.853 174.814 175.900 -0.388 0.000 1.828 20 Y CA 0.171 57.968 58.100 -0.504 0.000 1.303 20 Y CB -0.671 37.296 38.460 -0.822 0.000 1.953 20 Y HN 1.183 nan 8.280 nan 0.000 0.278 21 G N 6.013 114.424 108.800 -0.648 0.000 2.571 21 G HA2 0.578 4.538 3.960 -0.000 0.000 0.304 21 G HA3 0.578 4.538 3.960 -0.000 0.000 0.304 21 G C -1.517 172.740 174.900 -1.072 0.000 1.314 21 G CA -0.884 43.720 45.100 -0.826 0.000 0.975 21 G HN 0.524 nan 8.290 nan 0.000 0.485 22 E N 0.008 119.418 120.200 -1.318 0.000 2.202 22 E HA 0.604 4.954 4.350 -0.000 0.000 0.272 22 E C -1.428 174.395 176.600 -1.296 0.000 0.951 22 E CA -0.406 55.424 56.400 -0.951 0.000 0.813 22 E CB 2.226 31.536 29.700 -0.651 0.000 1.151 22 E HN 0.332 nan 8.360 nan 0.000 0.398 23 F N 0.395 120.200 119.950 -0.242 0.000 2.588 23 F HA 0.286 4.813 4.527 -0.000 0.000 0.318 23 F C -0.751 174.883 175.800 -0.276 0.000 1.155 23 F CA -0.970 56.830 58.000 -0.334 0.000 0.967 23 F CB 1.603 40.476 39.000 -0.213 0.000 1.236 23 F HN 0.056 nan 8.300 nan 0.000 0.455 24 V N 4.060 123.818 119.914 -0.259 0.000 2.380 24 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 24 V C -0.909 175.121 176.094 -0.107 0.000 1.015 24 V CA -0.592 61.630 62.300 -0.129 0.000 0.834 24 V CB 1.753 33.505 31.823 -0.119 0.000 1.009 24 V HN 0.588 nan 8.190 nan 0.000 0.428 25 L N 4.470 125.742 121.223 0.081 0.000 2.270 25 L HA 0.489 4.829 4.340 -0.000 0.000 0.286 25 L C 1.049 177.985 176.870 0.109 0.000 1.059 25 L CA 0.775 55.727 54.840 0.187 0.000 0.839 25 L CB 0.501 42.727 42.059 0.279 0.000 1.221 25 L HN 0.654 nan 8.230 nan 0.000 0.431 26 E N 5.014 125.259 120.200 0.075 0.000 2.086 26 E HA 0.121 4.471 4.350 -0.000 0.000 0.223 26 E C -1.779 174.854 176.600 0.055 0.000 0.881 26 E CA 0.131 56.561 56.400 0.049 0.000 1.137 26 E CB -0.665 29.051 29.700 0.027 0.000 0.985 26 E HN 0.445 nan 8.360 nan 0.000 0.559 27 P HA 0.174 nan 4.420 nan 0.000 0.271 27 P C -0.881 176.445 177.300 0.043 0.000 1.226 27 P CA 0.691 63.815 63.100 0.040 0.000 0.765 27 P CB 0.439 32.156 31.700 0.028 0.000 0.835 28 L N 1.714 122.972 121.223 0.058 0.000 2.545 28 L HA 0.307 4.647 4.340 -0.000 0.000 0.258 28 L C 0.066 177.004 176.870 0.113 0.000 0.942 28 L CA -1.085 53.798 54.840 0.072 0.000 0.855 28 L CB 2.493 44.616 42.059 0.107 0.000 1.374 28 L HN 0.198 nan 8.230 nan 0.000 0.411 29 E N 2.668 122.947 120.200 0.131 0.000 2.467 29 E HA -0.073 4.276 4.350 -0.000 0.000 0.264 29 E C 0.142 176.904 176.600 0.271 0.000 1.020 29 E CA 0.171 56.698 56.400 0.210 0.000 0.945 29 E CB 0.577 30.427 29.700 0.250 0.000 0.942 29 E HN 0.277 nan 8.360 nan 0.000 0.449 30 R N 3.130 123.730 120.500 0.167 0.000 2.710 30 R HA 0.009 4.349 4.340 -0.000 0.000 0.301 30 R C 0.305 176.639 176.300 0.057 0.000 1.331 30 R CA 1.197 57.356 56.100 0.099 0.000 0.996 30 R CB -1.204 29.131 30.300 0.059 0.000 1.075 30 R HN 0.782 nan 8.270 nan 0.000 0.500 31 G N 2.404 111.238 108.800 0.057 0.000 3.675 31 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.206 31 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.206 31 G C 0.482 175.338 174.900 -0.074 0.000 1.086 31 G CA -0.448 44.608 45.100 -0.075 0.000 0.894 31 G HN 0.453 nan 8.290 nan 0.000 0.412 32 F N 3.122 123.095 119.950 0.039 0.000 2.664 32 F HA 0.179 4.706 4.527 -0.000 0.000 0.297 32 F C 2.536 178.373 175.800 0.061 0.000 1.164 32 F CA 1.161 59.185 58.000 0.040 0.000 1.472 32 F CB -0.078 38.938 39.000 0.028 0.000 1.108 32 F HN 0.320 nan 8.300 nan 0.000 0.596 33 G N 0.309 109.236 108.800 0.212 0.000 2.459 33 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 33 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 33 G C 1.675 176.718 174.900 0.239 0.000 1.183 33 G CA 1.423 46.647 45.100 0.207 0.000 0.776 33 G HN 0.286 nan 8.290 nan 0.000 0.552 34 V N 0.403 120.439 119.914 0.203 0.000 2.649 34 V HA -0.059 4.061 4.120 -0.000 0.000 0.248 34 V C 2.911 179.061 176.094 0.093 0.000 1.054 34 V CA 1.927 64.363 62.300 0.227 0.000 1.073 34 V CB -0.960 30.967 31.823 0.172 0.000 0.699 34 V HN 0.311 nan 8.190 nan 0.000 0.463 35 T N 0.870 115.451 114.554 0.045 0.000 2.929 35 T HA -0.027 4.323 4.350 -0.000 0.000 0.271 35 T C 1.635 176.375 174.700 0.068 0.000 1.085 35 T CA 1.498 63.608 62.100 0.016 0.000 1.125 35 T CB -0.181 68.633 68.868 -0.090 0.000 0.874 35 T HN 0.360 nan 8.240 nan 0.000 0.494 36 L N -0.550 120.720 121.223 0.078 0.000 2.435 36 L HA 0.344 4.684 4.340 -0.000 0.000 0.195 36 L C 3.005 179.820 176.870 -0.092 0.000 1.072 36 L CA 0.576 55.433 54.840 0.029 0.000 0.833 36 L CB -0.883 41.220 42.059 0.072 0.000 1.081 36 L HN 0.212 nan 8.230 nan 0.000 0.485 37 G N 0.228 108.935 108.800 -0.156 0.000 2.440 37 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 37 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 37 G C 1.297 175.649 174.900 -0.913 0.000 1.154 37 G CA 0.990 45.760 45.100 -0.551 0.000 0.767 37 G HN 0.322 nan 8.290 nan 0.000 0.552 38 N N 1.005 119.364 118.700 -0.569 0.000 2.039 38 N HA -0.068 4.672 4.740 -0.000 0.000 0.193 38 N C -0.283 175.118 175.510 -0.182 0.000 1.044 38 N CA 1.318 54.181 53.050 -0.310 0.000 0.847 38 N CB -0.398 38.102 38.487 0.021 0.000 1.030 38 N HN 0.138 nan 8.380 nan 0.000 0.422 39 P HA -0.093 nan 4.420 nan 0.000 0.215 39 P C 1.661 178.907 177.300 -0.089 0.000 1.153 39 P CA 0.943 64.002 63.100 -0.070 0.000 0.853 39 P CB -0.047 31.629 31.700 -0.040 0.000 0.788 40 L N -0.686 120.460 121.223 -0.129 0.000 1.970 40 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 40 L C 2.842 179.646 176.870 -0.110 0.000 1.071 40 L CA 1.830 56.599 54.840 -0.118 0.000 0.751 40 L CB -0.850 41.127 42.059 -0.137 0.000 0.889 40 L HN -0.088 nan 8.230 nan 0.000 0.432 41 R N 0.407 120.801 120.500 -0.176 0.000 2.133 41 R HA -0.274 4.066 4.340 -0.000 0.000 0.245 41 R C 2.407 178.694 176.300 -0.022 0.000 1.137 41 R CA 2.124 58.170 56.100 -0.091 0.000 0.947 41 R CB -0.358 29.874 30.300 -0.114 0.000 0.865 41 R HN 0.234 nan 8.270 nan 0.000 0.437 42 R N -0.083 120.398 120.500 -0.030 0.000 2.122 42 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 42 R C 2.472 178.771 176.300 -0.001 0.000 1.129 42 R CA 2.437 58.535 56.100 -0.004 0.000 0.925 42 R CB -0.635 29.657 30.300 -0.012 0.000 0.850 42 R HN 0.301 nan 8.270 nan 0.000 0.431 43 I N 0.591 121.150 120.570 -0.018 0.000 2.208 43 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 43 I C 2.234 178.356 176.117 0.008 0.000 1.097 43 I CA 0.917 62.210 61.300 -0.011 0.000 1.363 43 I CB -0.310 37.677 38.000 -0.022 0.000 1.051 43 I HN 0.167 nan 8.210 nan 0.000 0.413 44 L N 0.017 121.243 121.223 0.005 0.000 1.997 44 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 44 L C 2.063 178.964 176.870 0.053 0.000 1.074 44 L CA 2.062 56.916 54.840 0.025 0.000 0.763 44 L CB -1.011 41.064 42.059 0.026 0.000 0.890 44 L HN 0.256 nan 8.230 nan 0.000 0.434 45 L N -1.966 119.292 121.223 0.059 0.000 2.645 45 L HA 0.058 4.398 4.340 -0.000 0.000 0.234 45 L C 1.595 178.512 176.870 0.078 0.000 1.165 45 L CA 0.393 55.278 54.840 0.075 0.000 0.944 45 L CB -0.049 42.053 42.059 0.073 0.000 1.149 45 L HN 0.197 nan 8.230 nan 0.000 0.446 46 S N -2.545 113.195 115.700 0.068 0.000 2.615 46 S HA 0.149 4.619 4.470 -0.000 0.000 0.277 46 S C 1.000 175.637 174.600 0.061 0.000 1.068 46 S CA 0.140 58.381 58.200 0.068 0.000 1.315 46 S CB 0.418 63.647 63.200 0.047 0.000 1.193 46 S HN 0.169 nan 8.310 nan 0.000 0.656 47 S N 1.007 116.739 115.700 0.052 0.000 2.904 47 S HA 0.415 4.885 4.470 -0.000 0.000 0.260 47 S C -0.506 174.116 174.600 0.038 0.000 1.000 47 S CA -0.376 57.850 58.200 0.043 0.000 1.274 47 S CB 0.445 63.668 63.200 0.037 0.000 1.196 47 S HN 0.390 nan 8.310 nan 0.000 0.678 48 I N 4.892 125.489 120.570 0.043 0.000 2.278 48 I HA 0.261 4.431 4.170 -0.000 0.000 0.296 48 I C -2.445 173.690 176.117 0.031 0.000 1.121 48 I CA -2.616 58.705 61.300 0.035 0.000 1.267 48 I CB -0.673 37.351 38.000 0.041 0.000 1.447 48 I HN -0.027 nan 8.210 nan 0.000 0.509 49 P HA 0.185 nan 4.420 nan 0.000 0.265 49 P C 0.180 177.464 177.300 -0.026 0.000 1.193 49 P CA 0.320 63.402 63.100 -0.029 0.000 0.765 49 P CB 1.281 32.951 31.700 -0.049 0.000 0.823 50 G N 0.762 109.540 108.800 -0.036 0.000 2.921 50 G HA2 0.657 4.617 3.960 -0.000 0.000 0.291 50 G HA3 0.657 4.617 3.960 -0.000 0.000 0.291 50 G C -1.509 173.363 174.900 -0.047 0.000 1.370 50 G CA -0.588 44.511 45.100 -0.003 0.000 0.847 50 G HN 0.613 nan 8.290 nan 0.000 0.532 51 T N -1.935 112.613 114.554 -0.010 0.000 3.143 51 T HA 0.748 5.098 4.350 -0.000 0.000 0.312 51 T C -0.695 174.015 174.700 0.016 0.000 0.986 51 T CA 0.526 62.563 62.100 -0.105 0.000 1.024 51 T CB 0.721 69.282 68.868 -0.511 0.000 1.030 51 T HN 1.906 nan 8.240 nan 0.000 0.448 52 A N 3.768 126.668 122.820 0.133 0.000 2.594 52 A HA 0.809 5.129 4.320 -0.000 0.000 0.291 52 A C -0.335 177.249 177.584 0.001 0.000 1.105 52 A CA -0.784 51.267 52.037 0.022 0.000 0.694 52 A CB 1.316 20.275 19.000 -0.068 0.000 1.291 52 A HN 0.994 nan 8.150 nan 0.000 0.410 53 V N 0.593 120.487 119.914 -0.033 0.000 2.843 53 V HA 0.184 4.304 4.120 -0.000 0.000 0.305 53 V C 1.328 177.387 176.094 -0.057 0.000 1.120 53 V CA 1.640 63.921 62.300 -0.031 0.000 1.254 53 V CB 0.897 32.703 31.823 -0.029 0.000 0.901 53 V HN 1.139 nan 8.190 nan 0.000 0.503 54 T N 1.373 115.911 114.554 -0.027 0.000 3.051 54 T HA 0.196 4.546 4.350 -0.000 0.000 0.254 54 T C 0.352 175.046 174.700 -0.010 0.000 0.916 54 T CA 0.684 62.755 62.100 -0.048 0.000 0.894 54 T CB 0.302 69.134 68.868 -0.059 0.000 1.251 54 T HN 0.627 nan 8.240 nan 0.000 0.517 55 S N 0.664 116.370 115.700 0.010 0.000 2.603 55 S HA 0.641 5.111 4.470 -0.000 0.000 0.274 55 S C -1.398 173.229 174.600 0.045 0.000 1.168 55 S CA -0.569 57.651 58.200 0.033 0.000 0.963 55 S CB 1.851 65.073 63.200 0.037 0.000 1.078 55 S HN 0.231 nan 8.310 nan 0.000 0.477 56 V N 3.760 123.704 119.914 0.050 0.000 2.540 56 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 56 V C -1.047 175.103 176.094 0.093 0.000 1.035 56 V CA -0.858 61.479 62.300 0.062 0.000 0.873 56 V CB 1.219 33.060 31.823 0.031 0.000 0.992 56 V HN 0.866 nan 8.190 nan 0.000 0.428 57 Y N 5.479 125.766 120.300 -0.022 0.000 2.352 57 Y HA 0.819 5.369 4.550 -0.000 0.000 0.339 57 Y C -0.851 175.024 175.900 -0.041 0.000 0.992 57 Y CA -1.058 57.030 58.100 -0.020 0.000 1.100 57 Y CB 1.536 39.997 38.460 0.000 0.000 1.192 57 Y HN 0.604 nan 8.280 nan 0.000 0.458 58 I N 5.353 125.623 120.570 -0.500 0.000 2.466 58 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 58 I C -0.282 175.500 176.117 -0.558 0.000 1.026 58 I CA -0.781 60.297 61.300 -0.371 0.000 1.078 58 I CB 1.715 39.599 38.000 -0.193 0.000 1.249 58 I HN 0.565 nan 8.210 nan 0.000 0.429 59 E N 5.228 125.299 120.200 -0.215 0.000 2.442 59 E HA -0.035 4.315 4.350 -0.000 0.000 0.262 59 E C -0.701 175.837 176.600 -0.104 0.000 1.004 59 E CA 0.776 57.129 56.400 -0.077 0.000 0.928 59 E CB 0.389 30.214 29.700 0.208 0.000 0.937 59 E HN 0.563 nan 8.360 nan 0.000 0.446 60 D N 1.366 121.713 120.400 -0.088 0.000 4.161 60 D HA -0.176 4.464 4.640 -0.000 0.000 0.246 60 D C -0.823 175.412 176.300 -0.108 0.000 1.064 60 D CA 0.566 54.525 54.000 -0.069 0.000 1.187 60 D CB -0.450 40.330 40.800 -0.033 0.000 0.871 60 D HN 0.373 nan 8.370 nan 0.000 0.413 61 V N 0.087 119.922 119.914 -0.132 0.000 3.417 61 V HA -0.247 3.873 4.120 -0.000 0.000 0.490 61 V C 0.502 176.439 176.094 -0.262 0.000 0.682 61 V CA 1.132 63.327 62.300 -0.176 0.000 2.037 61 V CB -0.099 31.658 31.823 -0.110 0.000 2.479 61 V HN 0.518 nan 8.190 nan 0.000 0.504 62 L N 3.756 124.729 121.223 -0.416 0.000 2.818 62 L HA 0.960 5.300 4.340 -0.000 0.000 0.230 62 L C 0.156 176.748 176.870 -0.463 0.000 2.013 62 L CA -0.414 54.177 54.840 -0.415 0.000 2.420 62 L CB 0.712 42.573 42.059 -0.331 0.000 2.612 62 L HN 1.002 nan 8.230 nan 0.000 0.595 63 H N -1.002 118.058 119.070 -0.018 0.000 4.632 63 H HA -0.120 4.436 4.556 -0.000 0.000 0.265 63 H C 0.257 175.551 175.328 -0.056 0.000 0.564 63 H CA 0.430 56.477 56.048 -0.000 0.000 0.711 63 H CB -0.564 29.228 29.762 0.049 0.000 0.989 63 H HN 0.809 nan 8.280 nan 0.000 0.308 64 E N 0.531 120.747 120.200 0.027 0.000 2.268 64 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 64 E C 0.056 176.311 176.600 -0.574 0.000 0.995 64 E CA 0.960 57.176 56.400 -0.307 0.000 0.836 64 E CB 0.125 29.559 29.700 -0.443 0.000 0.763 64 E HN 0.271 nan 8.360 nan 0.000 0.491 65 F N -0.632 119.363 119.950 0.075 0.000 2.499 65 F HA 0.363 4.890 4.527 -0.000 0.000 0.333 65 F C 0.217 176.062 175.800 0.074 0.000 1.138 65 F CA -0.491 57.540 58.000 0.053 0.000 0.945 65 F CB 1.979 40.997 39.000 0.030 0.000 1.181 65 F HN -0.364 nan 8.300 nan 0.000 0.435 66 S N 0.267 116.078 115.700 0.185 0.000 2.655 66 S HA 0.734 5.204 4.470 -0.000 0.000 0.266 66 S C -1.317 173.330 174.600 0.078 0.000 1.149 66 S CA -0.891 57.385 58.200 0.127 0.000 0.818 66 S CB 2.007 65.260 63.200 0.088 0.000 1.130 66 S HN 0.550 nan 8.310 nan 0.000 0.476 67 T N 0.578 115.163 114.554 0.053 0.000 2.949 67 T HA 0.624 4.973 4.350 -0.000 0.000 0.300 67 T C -0.760 173.948 174.700 0.014 0.000 0.988 67 T CA -0.401 61.718 62.100 0.032 0.000 0.993 67 T CB 0.300 69.189 68.868 0.036 0.000 0.984 67 T HN 0.413 nan 8.240 nan 0.000 0.442 68 I N 4.421 124.991 120.570 -0.000 0.000 2.396 68 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 68 I C -2.133 173.982 176.117 -0.004 0.000 1.056 68 I CA -2.163 59.131 61.300 -0.011 0.000 1.365 68 I CB 0.594 38.579 38.000 -0.024 0.000 1.407 68 I HN 0.365 nan 8.210 nan 0.000 0.509 69 P HA 0.156 nan 4.420 nan 0.000 0.271 69 P C 0.873 178.171 177.300 -0.002 0.000 1.216 69 P CA 0.273 63.374 63.100 0.000 0.000 0.776 69 P CB 0.886 32.587 31.700 0.001 0.000 0.881 70 G N 0.883 109.682 108.800 -0.001 0.000 2.253 70 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.251 70 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.251 70 G C -0.074 174.824 174.900 -0.004 0.000 0.998 70 G CA 0.034 45.132 45.100 -0.002 0.000 0.621 70 G HN 0.547 nan 8.290 nan 0.000 0.524 71 V N 0.920 120.831 119.914 -0.004 0.000 2.370 71 V HA 0.709 4.829 4.120 -0.000 0.000 0.283 71 V C 1.455 177.552 176.094 0.006 0.000 1.023 71 V CA 0.638 62.935 62.300 -0.005 0.000 0.857 71 V CB 0.922 32.737 31.823 -0.014 0.000 0.985 71 V HN 0.650 nan 8.190 nan 0.000 0.443 72 K N 3.703 124.110 120.400 0.013 0.000 2.057 72 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 72 K C 0.917 177.534 176.600 0.028 0.000 1.049 72 K CA 1.324 57.625 56.287 0.023 0.000 0.931 72 K CB -0.200 32.320 32.500 0.034 0.000 0.714 72 K HN 0.778 nan 8.250 nan 0.000 0.440 73 E N 0.801 121.020 120.200 0.032 0.000 2.421 73 E HA 0.367 4.717 4.350 -0.000 0.000 0.253 73 E C -0.406 176.209 176.600 0.025 0.000 1.277 73 E CA 0.452 56.873 56.400 0.035 0.000 0.968 73 E CB 0.586 30.311 29.700 0.043 0.000 1.040 73 E HN 0.748 nan 8.360 nan 0.000 0.512 74 D N -2.346 118.071 120.400 0.027 0.000 2.527 74 D HA 0.212 4.852 4.640 -0.000 0.000 0.233 74 D C 0.777 177.083 176.300 0.010 0.000 1.063 74 D CA -0.669 53.347 54.000 0.026 0.000 0.880 74 D CB 1.333 42.162 40.800 0.048 0.000 1.457 74 D HN 0.218 nan 8.370 nan 0.000 0.475 75 V N -0.206 119.705 119.914 -0.005 0.000 2.353 75 V HA -0.341 3.779 4.120 -0.000 0.000 0.260 75 V C 1.655 177.716 176.094 -0.056 0.000 1.091 75 V CA 2.078 64.355 62.300 -0.040 0.000 1.088 75 V CB -1.392 30.394 31.823 -0.061 0.000 0.672 75 V HN 0.595 nan 8.190 nan 0.000 0.455 76 V N 0.225 120.107 119.914 -0.055 0.000 2.244 76 V HA -0.219 3.901 4.120 -0.000 0.000 0.244 76 V C 2.687 178.771 176.094 -0.017 0.000 1.042 76 V CA 2.294 64.556 62.300 -0.064 0.000 1.006 76 V CB -0.986 30.814 31.823 -0.038 0.000 0.641 76 V HN 0.616 nan 8.190 nan 0.000 0.446 77 E N 0.073 120.279 120.200 0.011 0.000 2.209 77 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 77 E C 1.781 178.398 176.600 0.027 0.000 0.993 77 E CA 1.247 57.663 56.400 0.026 0.000 0.819 77 E CB -0.373 29.351 29.700 0.039 0.000 0.745 77 E HN 0.608 nan 8.360 nan 0.000 0.477 78 I N -0.355 120.222 120.570 0.011 0.000 2.162 78 I HA -0.200 3.970 4.170 -0.000 0.000 0.238 78 I C 2.227 178.350 176.117 0.010 0.000 1.076 78 I CA 0.857 62.163 61.300 0.009 0.000 1.353 78 I CB -0.183 37.810 38.000 -0.012 0.000 1.063 78 I HN 0.139 nan 8.210 nan 0.000 0.408 79 I N 0.061 120.624 120.570 -0.011 0.000 2.248 79 I HA -0.350 3.820 4.170 -0.000 0.000 0.248 79 I C 2.269 178.385 176.117 -0.003 0.000 1.107 79 I CA 1.435 62.725 61.300 -0.017 0.000 1.373 79 I CB -0.090 37.876 38.000 -0.056 0.000 1.055 79 I HN 0.231 nan 8.210 nan 0.000 0.418 80 L N -0.458 120.767 121.223 0.003 0.000 2.023 80 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 80 L C 2.132 179.019 176.870 0.029 0.000 1.073 80 L CA 1.577 56.426 54.840 0.015 0.000 0.745 80 L CB -0.860 41.210 42.059 0.018 0.000 0.900 80 L HN 0.234 nan 8.230 nan 0.000 0.435 81 N N -0.064 118.660 118.700 0.040 0.000 2.069 81 N HA -0.251 4.489 4.740 -0.000 0.000 0.196 81 N C 1.784 177.330 175.510 0.061 0.000 1.024 81 N CA 1.205 54.290 53.050 0.058 0.000 0.869 81 N CB -0.149 38.381 38.487 0.072 0.000 1.035 81 N HN 0.114 nan 8.380 nan 0.000 0.434 82 L N 1.139 122.397 121.223 0.058 0.000 1.997 82 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 82 L C 1.944 178.836 176.870 0.036 0.000 1.074 82 L CA 1.859 56.737 54.840 0.063 0.000 0.763 82 L CB -0.920 41.171 42.059 0.053 0.000 0.890 82 L HN 0.244 nan 8.230 nan 0.000 0.434 83 K N -0.344 120.069 120.400 0.022 0.000 2.152 83 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 83 K C 1.731 178.343 176.600 0.021 0.000 1.048 83 K CA 1.255 57.548 56.287 0.010 0.000 0.933 83 K CB -0.085 32.422 32.500 0.012 0.000 0.721 83 K HN 0.301 nan 8.250 nan 0.000 0.447 84 E N 0.372 120.592 120.200 0.034 0.000 2.512 84 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 84 E C -0.551 176.074 176.600 0.042 0.000 1.083 84 E CA -0.192 56.232 56.400 0.039 0.000 0.873 84 E CB 0.190 29.916 29.700 0.043 0.000 0.897 84 E HN 0.083 nan 8.360 nan 0.000 0.514 85 L N 0.951 122.196 121.223 0.037 0.000 2.265 85 L HA 0.216 4.556 4.340 -0.000 0.000 0.288 85 L C -0.748 176.134 176.870 0.020 0.000 1.058 85 L CA -0.482 54.377 54.840 0.032 0.000 0.809 85 L CB 1.158 43.234 42.059 0.028 0.000 1.179 85 L HN -0.296 nan 8.230 nan 0.000 0.429 86 V N 5.680 125.610 119.914 0.027 0.000 2.427 86 V HA 0.696 4.816 4.120 -0.000 0.000 0.286 86 V C -0.180 175.931 176.094 0.028 0.000 1.034 86 V CA -0.582 61.736 62.300 0.030 0.000 0.893 86 V CB 1.335 33.182 31.823 0.040 0.000 0.982 86 V HN 0.653 nan 8.190 nan 0.000 0.452 87 V N 5.644 125.580 119.914 0.037 0.000 2.969 87 V HA 0.745 4.865 4.120 -0.000 0.000 0.304 87 V C -0.831 175.325 176.094 0.104 0.000 1.192 87 V CA -0.746 61.593 62.300 0.066 0.000 0.962 87 V CB 2.530 34.388 31.823 0.059 0.000 1.045 87 V HN 1.123 nan 8.190 nan 0.000 0.428 88 R N 4.291 124.882 120.500 0.151 0.000 2.803 88 R HA 0.732 5.072 4.340 -0.000 0.000 0.276 88 R C -1.775 174.751 176.300 0.378 0.000 0.978 88 R CA -0.555 55.654 56.100 0.183 0.000 0.939 88 R CB 1.495 31.856 30.300 0.102 0.000 1.179 88 R HN 0.369 nan 8.270 nan 0.000 0.472 89 F N 2.940 122.889 119.950 -0.002 0.000 2.405 89 F HA 0.370 4.897 4.527 -0.000 0.000 0.355 89 F C 0.981 176.777 175.800 -0.006 0.000 1.121 89 F CA -1.583 56.412 58.000 -0.008 0.000 1.112 89 F CB 1.062 40.056 39.000 -0.010 0.000 1.126 89 F HN 0.519 nan 8.300 nan 0.000 0.481 90 L N 0.791 122.070 121.223 0.092 0.000 2.013 90 L HA -0.038 4.302 4.340 -0.000 0.000 0.204 90 L C 0.562 177.454 176.870 0.035 0.000 1.081 90 L CA 0.659 55.527 54.840 0.047 0.000 0.751 90 L CB -0.336 41.727 42.059 0.007 0.000 0.901 90 L HN 0.371 nan 8.230 nan 0.000 0.440 91 D N 1.014 121.409 120.400 -0.008 0.000 2.479 91 D HA -0.016 4.624 4.640 -0.000 0.000 0.257 91 D C -1.734 174.586 176.300 0.034 0.000 1.230 91 D CA -1.011 52.985 54.000 -0.007 0.000 0.912 91 D CB 0.966 41.737 40.800 -0.048 0.000 1.130 91 D HN 0.004 nan 8.370 nan 0.000 0.515 92 P HA -0.029 nan 4.420 nan 0.000 0.237 92 P C 0.431 177.763 177.300 0.053 0.000 1.178 92 P CA 0.489 63.621 63.100 0.054 0.000 0.766 92 P CB 0.337 32.056 31.700 0.032 0.000 0.876 93 K N -0.728 119.697 120.400 0.041 0.000 2.593 93 K HA 0.287 4.607 4.320 -0.000 0.000 0.208 93 K C 0.154 176.784 176.600 0.050 0.000 1.051 93 K CA -0.673 55.636 56.287 0.037 0.000 1.111 93 K CB -0.897 31.613 32.500 0.016 0.000 0.849 93 K HN 0.129 nan 8.250 nan 0.000 0.479 94 M N -0.032 119.622 119.600 0.090 0.000 2.228 94 M HA 0.168 4.648 4.480 -0.000 0.000 0.351 94 M C 0.638 177.070 176.300 0.219 0.000 1.233 94 M CA 0.142 55.507 55.300 0.108 0.000 1.129 94 M CB 1.214 33.818 32.600 0.006 0.000 1.604 94 M HN 0.222 nan 8.290 nan 0.000 0.457 95 A N 2.987 125.900 122.820 0.156 0.000 2.013 95 A HA 0.291 4.611 4.320 -0.000 0.000 0.204 95 A C 0.482 178.181 177.584 0.192 0.000 1.262 95 A CA 0.821 52.936 52.037 0.131 0.000 0.800 95 A CB 0.244 19.274 19.000 0.051 0.000 0.909 95 A HN 0.810 nan 8.150 nan 0.000 0.472 96 S N -1.862 113.962 115.700 0.207 0.000 2.578 96 S HA 0.617 5.087 4.470 -0.000 0.000 0.272 96 S C -0.841 173.817 174.600 0.095 0.000 1.145 96 S CA 0.231 58.552 58.200 0.203 0.000 0.835 96 S CB 1.134 64.390 63.200 0.093 0.000 1.104 96 S HN 0.438 nan 8.310 nan 0.000 0.458 97 T N 1.592 116.202 114.554 0.093 0.000 2.812 97 T HA 0.786 5.136 4.350 -0.000 0.000 0.294 97 T C -1.146 173.556 174.700 0.003 0.000 1.159 97 T CA -0.801 61.286 62.100 -0.021 0.000 1.008 97 T CB 1.596 70.379 68.868 -0.141 0.000 1.289 97 T HN 0.786 nan 8.240 nan 0.000 0.514 98 T N 1.440 115.981 114.554 -0.023 0.000 2.876 98 T HA 0.672 5.022 4.350 -0.000 0.000 0.289 98 T C -1.228 173.460 174.700 -0.020 0.000 1.014 98 T CA -0.589 61.504 62.100 -0.011 0.000 0.986 98 T CB 1.294 70.159 68.868 -0.003 0.000 1.021 98 T HN 0.278 nan 8.240 nan 0.000 0.458 99 L N 2.654 123.869 121.223 -0.013 0.000 2.313 99 L HA 0.598 4.938 4.340 -0.000 0.000 0.283 99 L C -0.640 176.329 176.870 0.165 0.000 1.013 99 L CA -0.401 54.445 54.840 0.009 0.000 0.816 99 L CB 1.298 43.202 42.059 -0.260 0.000 1.236 99 L HN 0.609 nan 8.230 nan 0.000 0.419 100 I N 4.348 125.035 120.570 0.195 0.000 2.359 100 I HA 0.403 4.573 4.170 -0.000 0.000 0.294 100 I C -0.760 175.459 176.117 0.169 0.000 0.987 100 I CA -0.534 60.843 61.300 0.129 0.000 1.225 100 I CB 1.680 39.761 38.000 0.134 0.000 1.366 100 I HN 0.387 nan 8.210 nan 0.000 0.466 101 L N 7.061 128.247 121.223 -0.063 0.000 2.349 101 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 101 L C -0.733 176.094 176.870 -0.072 0.000 0.996 101 L CA -0.375 54.323 54.840 -0.236 0.000 0.825 101 L CB 0.799 42.433 42.059 -0.708 0.000 1.243 101 L HN 0.480 nan 8.230 nan 0.000 0.412 102 R N 4.592 125.083 120.500 -0.016 0.000 2.246 102 R HA 0.631 4.971 4.340 -0.000 0.000 0.332 102 R C -0.844 175.446 176.300 -0.016 0.000 0.974 102 R CA -0.521 55.607 56.100 0.047 0.000 0.837 102 R CB 1.649 31.988 30.300 0.064 0.000 1.145 102 R HN 0.669 nan 8.270 nan 0.000 0.467 103 A N 3.474 126.289 122.820 -0.009 0.000 2.258 103 A HA 0.337 4.657 4.320 -0.000 0.000 0.316 103 A C 0.289 177.862 177.584 -0.018 0.000 1.279 103 A CA -0.587 51.427 52.037 -0.038 0.000 0.876 103 A CB 0.844 19.810 19.000 -0.056 0.000 1.170 103 A HN 0.708 nan 8.150 nan 0.000 0.520 104 E N 1.840 122.027 120.200 -0.022 0.000 4.616 104 E HA 0.443 4.793 4.350 -0.000 0.000 0.487 104 E C 1.542 178.133 176.600 -0.015 0.000 1.290 104 E CA 1.019 57.410 56.400 -0.015 0.000 3.081 104 E CB 0.116 29.807 29.700 -0.014 0.000 1.792 104 E HN 0.703 nan 8.360 nan 0.000 0.672 105 G N -0.110 108.683 108.800 -0.012 0.000 2.935 105 G HA2 0.134 4.094 3.960 -0.000 0.000 0.157 105 G HA3 0.134 4.094 3.960 -0.000 0.000 0.157 105 G C -2.153 172.739 174.900 -0.013 0.000 1.712 105 G CA -0.449 44.644 45.100 -0.011 0.000 1.071 105 G HN 0.343 nan 8.290 nan 0.000 0.539 106 P HA 0.304 nan 4.420 nan 0.000 0.269 106 P C -0.430 176.863 177.300 -0.011 0.000 1.252 106 P CA 0.652 63.747 63.100 -0.008 0.000 0.780 106 P CB 0.669 32.367 31.700 -0.003 0.000 0.829 107 K N 1.741 122.131 120.400 -0.017 0.000 2.642 107 K HA 0.256 4.576 4.320 -0.000 0.000 0.290 107 K C -1.208 175.369 176.600 -0.038 0.000 1.006 107 K CA -0.688 55.584 56.287 -0.024 0.000 0.869 107 K CB 1.973 34.455 32.500 -0.031 0.000 1.499 107 K HN 0.261 nan 8.250 nan 0.000 0.403 108 E N 1.568 121.740 120.200 -0.046 0.000 2.156 108 E HA 0.272 4.622 4.350 -0.000 0.000 0.279 108 E C -1.123 175.401 176.600 -0.128 0.000 0.965 108 E CA -0.654 55.690 56.400 -0.093 0.000 0.789 108 E CB 1.738 31.406 29.700 -0.052 0.000 1.098 108 E HN 0.188 nan 8.360 nan 0.000 0.397 109 V N 5.984 125.784 119.914 -0.191 0.000 2.348 109 V HA 0.246 4.366 4.120 -0.000 0.000 0.270 109 V C 0.430 176.411 176.094 -0.189 0.000 1.037 109 V CA -0.551 61.644 62.300 -0.175 0.000 0.872 109 V CB 0.555 32.270 31.823 -0.180 0.000 1.002 109 V HN 0.579 nan 8.190 nan 0.000 0.464 110 R N 3.997 124.428 120.500 -0.115 0.000 2.541 110 R HA 0.673 5.013 4.340 -0.000 0.000 0.263 110 R C 1.321 177.622 176.300 0.001 0.000 1.112 110 R CA -0.202 55.867 56.100 -0.051 0.000 1.170 110 R CB 0.599 30.896 30.300 -0.004 0.000 1.167 110 R HN 0.535 nan 8.270 nan 0.000 0.582 111 A N 0.618 123.495 122.820 0.095 0.000 2.015 111 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 111 A C 2.045 179.812 177.584 0.304 0.000 1.163 111 A CA 1.610 53.801 52.037 0.258 0.000 0.646 111 A CB -0.990 18.129 19.000 0.198 0.000 0.806 111 A HN 0.892 nan 8.150 nan 0.000 0.448 112 G N -0.756 108.135 108.800 0.150 0.000 2.650 112 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.214 112 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.214 112 G C 0.581 175.541 174.900 0.100 0.000 1.136 112 G CA 0.730 45.904 45.100 0.124 0.000 0.789 112 G HN 0.419 nan 8.290 nan 0.000 0.536 113 D N -0.002 120.423 120.400 0.042 0.000 2.338 113 D HA 0.113 4.753 4.640 -0.000 0.000 0.239 113 D C 0.486 176.747 176.300 -0.065 0.000 1.095 113 D CA -0.143 53.840 54.000 -0.029 0.000 0.888 113 D CB -0.032 40.712 40.800 -0.093 0.000 0.899 113 D HN 0.252 nan 8.370 nan 0.000 0.525 114 F N 0.323 120.270 119.950 -0.005 0.000 2.373 114 F HA 0.058 4.585 4.527 -0.000 0.000 0.302 114 F C 1.604 177.405 175.800 0.001 0.000 1.247 114 F CA -0.411 57.586 58.000 -0.005 0.000 1.169 114 F CB 0.462 39.459 39.000 -0.006 0.000 1.309 114 F HN -0.334 nan 8.300 nan 0.000 0.537 115 T N 2.453 117.188 114.554 0.302 0.000 2.867 115 T HA 0.138 4.488 4.350 -0.000 0.000 0.297 115 T C -2.093 172.672 174.700 0.109 0.000 0.989 115 T CA -1.248 60.945 62.100 0.156 0.000 1.159 115 T CB 0.305 69.251 68.868 0.130 0.000 0.928 115 T HN 0.185 nan 8.240 nan 0.000 0.538 116 P HA 0.182 nan 4.420 nan 0.000 0.237 116 P C -0.351 176.963 177.300 0.023 0.000 1.723 116 P CA -0.207 62.921 63.100 0.046 0.000 0.882 116 P CB -0.296 31.427 31.700 0.039 0.000 1.810 117 S N 0.264 115.973 115.700 0.014 0.000 2.528 117 S HA 0.530 5.000 4.470 -0.000 0.000 0.277 117 S C 0.809 175.391 174.600 -0.029 0.000 1.297 117 S CA -0.513 57.680 58.200 -0.012 0.000 1.052 117 S CB 0.294 63.479 63.200 -0.025 0.000 0.917 117 S HN 0.261 nan 8.310 nan 0.000 0.492 118 A N 3.714 126.516 122.820 -0.031 0.000 2.523 118 A HA 0.317 4.637 4.320 -0.000 0.000 0.251 118 A C 1.005 178.545 177.584 -0.074 0.000 1.706 118 A CA 0.527 52.541 52.037 -0.039 0.000 0.847 118 A CB -0.472 18.511 19.000 -0.027 0.000 1.571 118 A HN 1.180 nan 8.150 nan 0.000 0.625 119 D N -3.165 117.190 120.400 -0.075 0.000 3.041 119 D HA -0.160 4.480 4.640 -0.000 0.000 0.214 119 D C -0.172 176.030 176.300 -0.164 0.000 1.153 119 D CA 1.275 55.205 54.000 -0.117 0.000 0.972 119 D CB -1.713 38.996 40.800 -0.153 0.000 1.126 119 D HN 0.583 nan 8.370 nan 0.000 0.400 120 V N 0.763 120.612 119.914 -0.107 0.000 2.716 120 V HA 0.117 4.237 4.120 -0.000 0.000 0.284 120 V C -0.776 175.305 176.094 -0.023 0.000 1.129 120 V CA -0.734 61.514 62.300 -0.087 0.000 0.926 120 V CB 1.991 33.715 31.823 -0.164 0.000 1.051 120 V HN 0.217 nan 8.190 nan 0.000 0.458 121 E N 5.223 125.433 120.200 0.017 0.000 2.156 121 E HA 0.462 4.812 4.350 -0.000 0.000 0.279 121 E C -0.960 175.658 176.600 0.030 0.000 0.965 121 E CA -0.777 55.637 56.400 0.022 0.000 0.789 121 E CB 1.452 31.169 29.700 0.029 0.000 1.098 121 E HN 0.619 nan 8.360 nan 0.000 0.397 122 I N 6.212 126.794 120.570 0.020 0.000 2.347 122 I HA -0.045 4.125 4.170 -0.000 0.000 0.294 122 I C 1.542 177.676 176.117 0.030 0.000 1.090 122 I CA -0.112 61.199 61.300 0.018 0.000 1.314 122 I CB 0.684 38.692 38.000 0.013 0.000 1.423 122 I HN 0.641 nan 8.210 nan 0.000 0.503 123 M N 4.165 123.784 119.600 0.033 0.000 2.149 123 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 123 M C 0.674 176.992 176.300 0.030 0.000 1.064 123 M CA 1.386 56.706 55.300 0.033 0.000 1.102 123 M CB -1.000 31.622 32.600 0.037 0.000 1.369 123 M HN 0.679 nan 8.290 nan 0.000 0.408 124 N N -0.362 118.358 118.700 0.034 0.000 2.757 124 N HA 0.212 4.952 4.740 -0.000 0.000 0.296 124 N C -2.459 173.079 175.510 0.048 0.000 1.874 124 N CA -1.516 51.555 53.050 0.036 0.000 0.885 124 N CB -0.010 38.498 38.487 0.035 0.000 1.242 124 N HN 0.103 nan 8.380 nan 0.000 0.488 125 P HA 0.017 nan 4.420 nan 0.000 0.237 125 P C -0.590 176.746 177.300 0.060 0.000 1.178 125 P CA 0.673 63.810 63.100 0.061 0.000 0.766 125 P CB 0.272 32.004 31.700 0.053 0.000 0.876 126 D N 0.448 120.880 120.400 0.052 0.000 3.168 126 D HA 0.180 4.820 4.640 -0.000 0.000 0.255 126 D C 0.096 176.436 176.300 0.067 0.000 1.314 126 D CA -0.256 53.776 54.000 0.053 0.000 0.900 126 D CB 0.434 41.260 40.800 0.044 0.000 1.072 126 D HN 0.172 nan 8.370 nan 0.000 0.487 127 L N 0.133 121.401 121.223 0.075 0.000 2.334 127 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 127 L C 1.275 178.207 176.870 0.104 0.000 1.036 127 L CA -0.477 54.419 54.840 0.093 0.000 0.807 127 L CB 1.968 44.082 42.059 0.091 0.000 1.231 127 L HN -0.020 nan 8.230 nan 0.000 0.438 128 H N 3.017 122.105 119.070 0.031 0.000 2.547 128 H HA 0.019 4.575 4.556 -0.000 0.000 0.272 128 H C 1.620 176.958 175.328 0.017 0.000 0.989 128 H CA 1.156 57.216 56.048 0.020 0.000 1.214 128 H CB 0.294 30.065 29.762 0.015 0.000 1.389 128 H HN 0.542 nan 8.280 nan 0.000 0.577 129 I N -0.737 119.846 120.570 0.021 0.000 4.766 129 I HA -0.474 3.696 4.170 -0.000 0.000 0.049 129 I C 0.889 176.976 176.117 -0.050 0.000 0.630 129 I CA 2.236 63.528 61.300 -0.013 0.000 0.557 129 I CB -1.716 36.258 38.000 -0.043 0.000 0.543 129 I HN 0.466 nan 8.210 nan 0.000 0.158 130 A N -0.885 121.832 122.820 -0.172 0.000 2.566 130 A HA 0.697 5.017 4.320 -0.000 0.000 0.290 130 A C -0.612 176.844 177.584 -0.213 0.000 1.071 130 A CA 0.207 52.168 52.037 -0.127 0.000 0.658 130 A CB 1.480 20.437 19.000 -0.071 0.000 1.285 130 A HN 0.251 nan 8.150 nan 0.000 0.427 131 T N 2.290 116.792 114.554 -0.088 0.000 2.848 131 T HA 0.648 4.998 4.350 -0.000 0.000 0.285 131 T C -0.562 174.124 174.700 -0.024 0.000 0.995 131 T CA -0.544 61.521 62.100 -0.059 0.000 0.970 131 T CB 1.051 69.943 68.868 0.040 0.000 0.976 131 T HN 0.879 nan 8.240 nan 0.000 0.441 132 L N 0.830 122.034 121.223 -0.031 0.000 2.346 132 L HA 0.747 5.087 4.340 -0.000 0.000 0.274 132 L C 0.127 176.992 176.870 -0.009 0.000 1.007 132 L CA -1.102 53.727 54.840 -0.019 0.000 0.818 132 L CB 1.181 43.224 42.059 -0.027 0.000 1.284 132 L HN 0.517 nan 8.230 nan 0.000 0.424 133 E N 0.972 121.170 120.200 -0.003 0.000 4.616 133 E HA 0.139 4.489 4.350 -0.000 0.000 0.487 133 E C -0.312 176.286 176.600 -0.003 0.000 1.290 133 E CA -0.375 56.026 56.400 0.000 0.000 3.081 133 E CB 0.326 30.028 29.700 0.004 0.000 1.792 133 E HN 0.595 nan 8.360 nan 0.000 0.672 134 E N 0.190 120.389 120.200 -0.001 0.000 2.283 134 E HA 0.348 4.697 4.350 -0.000 0.000 0.278 134 E C 0.120 176.718 176.600 -0.003 0.000 1.027 134 E CA -0.112 56.287 56.400 -0.002 0.000 0.843 134 E CB 0.874 30.574 29.700 -0.001 0.000 1.062 134 E HN 0.725 nan 8.360 nan 0.000 0.401 135 G N 2.145 110.943 108.800 -0.004 0.000 2.353 135 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.294 135 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.294 135 G C 0.368 175.265 174.900 -0.005 0.000 1.077 135 G CA -0.104 44.994 45.100 -0.004 0.000 1.098 135 G HN 0.752 nan 8.290 nan 0.000 0.511 136 G N 0.550 109.346 108.800 -0.007 0.000 2.457 136 G HA2 0.536 4.496 3.960 -0.000 0.000 0.316 136 G HA3 0.536 4.496 3.960 -0.000 0.000 0.316 136 G C 0.094 174.989 174.900 -0.008 0.000 1.030 136 G CA -0.533 44.561 45.100 -0.010 0.000 1.073 136 G HN 0.330 nan 8.290 nan 0.000 0.430 137 K N 2.538 122.935 120.400 -0.004 0.000 2.316 137 K HA 0.369 4.689 4.320 -0.000 0.000 0.267 137 K C -1.305 175.300 176.600 0.008 0.000 1.025 137 K CA -0.674 55.616 56.287 0.005 0.000 0.896 137 K CB 2.101 34.605 32.500 0.005 0.000 1.124 137 K HN 0.428 nan 8.250 nan 0.000 0.451 138 L N 4.291 125.524 121.223 0.018 0.000 2.491 138 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 138 L C -1.765 175.149 176.870 0.073 0.000 0.971 138 L CA -0.792 54.057 54.840 0.015 0.000 0.857 138 L CB 1.069 43.107 42.059 -0.035 0.000 1.226 138 L HN 0.478 nan 8.230 nan 0.000 0.408 139 Y N 5.753 126.035 120.300 -0.031 0.000 2.409 139 Y HA 0.816 5.366 4.550 -0.000 0.000 0.339 139 Y C -1.004 174.916 175.900 0.032 0.000 1.033 139 Y CA -0.994 57.109 58.100 0.005 0.000 1.094 139 Y CB 1.621 40.113 38.460 0.054 0.000 1.210 139 Y HN 0.535 nan 8.280 nan 0.000 0.456 140 M N 4.777 123.983 119.600 -0.656 0.000 2.518 140 M HA 0.363 4.843 4.480 -0.000 0.000 0.300 140 M C -1.569 174.453 176.300 -0.464 0.000 1.175 140 M CA -0.622 54.435 55.300 -0.403 0.000 0.890 140 M CB 2.566 35.047 32.600 -0.199 0.000 1.710 140 M HN 0.696 nan 8.290 nan 0.000 0.453 141 E N 1.996 122.117 120.200 -0.132 0.000 2.621 141 E HA 0.346 4.696 4.350 -0.000 0.000 0.263 141 E C -1.344 175.287 176.600 0.052 0.000 1.033 141 E CA -0.380 55.996 56.400 -0.040 0.000 0.778 141 E CB 2.406 32.074 29.700 -0.053 0.000 1.426 141 E HN 0.503 nan 8.360 nan 0.000 0.394 142 V N 2.137 122.092 119.914 0.069 0.000 2.398 142 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 142 V C -0.299 175.806 176.094 0.018 0.000 1.026 142 V CA -0.693 61.639 62.300 0.053 0.000 0.868 142 V CB 1.469 33.336 31.823 0.072 0.000 0.982 142 V HN 0.558 nan 8.190 nan 0.000 0.443 143 R N 4.455 124.969 120.500 0.023 0.000 2.298 143 R HA 0.585 4.925 4.340 -0.000 0.000 0.310 143 R C -1.039 175.282 176.300 0.035 0.000 1.068 143 R CA -0.301 55.814 56.100 0.026 0.000 0.957 143 R CB 1.313 31.627 30.300 0.023 0.000 1.003 143 R HN 0.770 nan 8.270 nan 0.000 0.454 144 V N 3.987 123.946 119.914 0.075 0.000 2.547 144 V HA 0.322 4.442 4.120 -0.000 0.000 0.299 144 V C -0.449 175.751 176.094 0.177 0.000 1.040 144 V CA -0.530 61.845 62.300 0.126 0.000 0.913 144 V CB 1.894 33.832 31.823 0.191 0.000 0.992 144 V HN 0.816 nan 8.190 nan 0.000 0.449 145 D N 1.476 121.942 120.400 0.109 0.000 2.756 145 D HA 0.501 5.141 4.640 -0.000 0.000 0.226 145 D C -0.626 175.625 176.300 -0.081 0.000 1.186 145 D CA -0.718 53.320 54.000 0.063 0.000 0.845 145 D CB 2.107 42.979 40.800 0.119 0.000 1.610 145 D HN 0.401 nan 8.370 nan 0.000 0.465 146 R N 1.154 121.510 120.500 -0.240 0.000 2.265 146 R HA 0.708 5.048 4.340 -0.000 0.000 0.314 146 R C 0.034 175.922 176.300 -0.687 0.000 1.053 146 R CA -0.109 55.752 56.100 -0.398 0.000 0.931 146 R CB 1.187 31.316 30.300 -0.284 0.000 1.024 146 R HN 0.490 nan 8.270 nan 0.000 0.457 147 G N 0.540 108.689 108.800 -1.085 0.000 2.782 147 G HA2 0.380 4.340 3.960 -0.000 0.000 0.304 147 G HA3 0.380 4.340 3.960 -0.000 0.000 0.304 147 G C -0.292 174.172 174.900 -0.727 0.000 1.315 147 G CA -0.590 43.578 45.100 -1.554 0.000 0.791 147 G HN 0.344 nan 8.290 nan 0.000 0.519 148 V N -0.785 118.897 119.914 -0.387 0.000 2.870 148 V HA 0.484 4.604 4.120 -0.000 0.000 0.232 148 V C 1.765 177.953 176.094 0.157 0.000 1.161 148 V CA 1.615 63.889 62.300 -0.044 0.000 1.204 148 V CB -0.392 31.419 31.823 -0.020 0.000 1.003 148 V HN 0.993 nan 8.190 nan 0.000 0.499 149 G N -1.560 107.403 108.800 0.272 0.000 3.110 149 G HA2 0.332 4.292 3.960 -0.000 0.000 0.207 149 G HA3 0.332 4.292 3.960 -0.000 0.000 0.207 149 G C -1.135 173.972 174.900 0.345 0.000 1.841 149 G CA -0.080 45.179 45.100 0.265 0.000 0.751 149 G HN 0.258 nan 8.290 nan 0.000 0.771 150 Y N 1.080 121.463 120.300 0.138 0.000 2.426 150 Y HA 0.569 5.119 4.550 -0.000 0.000 0.325 150 Y C -0.977 174.972 175.900 0.081 0.000 0.989 150 Y CA -1.039 57.097 58.100 0.060 0.000 1.284 150 Y CB 1.649 40.125 38.460 0.026 0.000 1.104 150 Y HN 0.181 nan 8.280 nan 0.000 0.481 151 V N 8.770 128.574 119.914 -0.184 0.000 2.304 151 V HA 0.430 4.549 4.120 -0.000 0.000 0.278 151 V C -2.203 173.715 176.094 -0.293 0.000 1.018 151 V CA -1.808 60.440 62.300 -0.088 0.000 0.814 151 V CB 0.658 32.624 31.823 0.239 0.000 1.021 151 V HN 0.622 nan 8.190 nan 0.000 0.440 152 P HA 0.230 nan 4.420 nan 0.000 0.277 152 P C 0.757 177.797 177.300 -0.433 0.000 1.276 152 P CA -0.180 62.661 63.100 -0.432 0.000 0.788 152 P CB 1.329 32.871 31.700 -0.264 0.000 1.114 153 A N 0.048 122.670 122.820 -0.330 0.000 2.015 153 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 153 A C 2.016 179.370 177.584 -0.383 0.000 1.163 153 A CA 1.183 53.000 52.037 -0.367 0.000 0.646 153 A CB -1.013 17.912 19.000 -0.125 0.000 0.806 153 A HN 0.506 nan 8.150 nan 0.000 0.448 154 E N -0.009 120.041 120.200 -0.251 0.000 2.110 154 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 154 E C 2.198 178.694 176.600 -0.173 0.000 0.988 154 E CA 0.850 57.157 56.400 -0.155 0.000 0.804 154 E CB -0.198 29.453 29.700 -0.082 0.000 0.745 154 E HN 0.588 nan 8.360 nan 0.000 0.458 155 R N -0.118 120.235 120.500 -0.246 0.000 2.051 155 R HA -0.077 4.263 4.340 -0.000 0.000 0.225 155 R C 2.497 178.728 176.300 -0.114 0.000 1.155 155 R CA 1.522 57.533 56.100 -0.149 0.000 0.945 155 R CB -0.472 29.774 30.300 -0.090 0.000 0.840 155 R HN 0.346 nan 8.270 nan 0.000 0.432 156 H N -1.266 117.807 119.070 0.006 0.000 2.299 156 H HA 0.142 4.698 4.556 -0.000 0.000 0.302 156 H C 0.973 176.309 175.328 0.014 0.000 1.078 156 H CA 0.808 56.866 56.048 0.016 0.000 1.323 156 H CB -0.725 29.055 29.762 0.030 0.000 1.381 156 H HN 0.418 nan 8.280 nan 0.000 0.498 157 G N 1.570 110.512 108.800 0.237 0.000 2.368 157 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.290 157 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.290 157 G C -0.407 174.616 174.900 0.205 0.000 1.098 157 G CA 0.045 45.252 45.100 0.178 0.000 1.073 157 G HN 0.424 nan 8.290 nan 0.000 0.511 158 I N 0.848 121.583 120.570 0.275 0.000 2.680 158 I HA 0.056 4.226 4.170 -0.000 0.000 0.286 158 I C 0.974 177.134 176.117 0.071 0.000 1.144 158 I CA 0.308 61.665 61.300 0.095 0.000 1.370 158 I CB -0.425 37.559 38.000 -0.026 0.000 1.420 158 I HN 0.276 nan 8.210 nan 0.000 0.540 159 K N 5.719 126.153 120.400 0.056 0.000 2.174 159 K HA 0.339 4.659 4.320 -0.000 0.000 0.275 159 K C 0.477 177.097 176.600 0.033 0.000 1.015 159 K CA -0.540 55.776 56.287 0.047 0.000 0.933 159 K CB 1.747 34.272 32.500 0.042 0.000 1.025 159 K HN 0.405 nan 8.250 nan 0.000 0.463 160 D N 0.759 121.180 120.400 0.034 0.000 2.690 160 D HA 0.118 4.758 4.640 -0.000 0.000 0.235 160 D C 0.291 176.594 176.300 0.005 0.000 1.327 160 D CA 0.313 54.322 54.000 0.016 0.000 1.264 160 D CB 0.828 41.636 40.800 0.013 0.000 1.574 160 D HN 0.382 nan 8.370 nan 0.000 0.421 161 R N -0.247 120.267 120.500 0.022 0.000 3.139 161 R HA 0.529 4.869 4.340 -0.000 0.000 0.218 161 R C 1.013 177.356 176.300 0.072 0.000 1.637 161 R CA -0.220 55.894 56.100 0.023 0.000 0.971 161 R CB 0.643 30.934 30.300 -0.014 0.000 2.211 161 R HN -0.085 nan 8.270 nan 0.000 0.535 162 I N -1.159 119.475 120.570 0.108 0.000 4.403 162 I HA 0.237 4.407 4.170 -0.000 0.000 0.331 162 I C 0.489 176.677 176.117 0.119 0.000 1.327 162 I CA 0.029 61.389 61.300 0.099 0.000 1.175 162 I CB 0.345 38.390 38.000 0.076 0.000 1.165 162 I HN 0.288 nan 8.210 nan 0.000 0.413 163 N N 1.833 120.651 118.700 0.198 0.000 2.184 163 N HA 0.341 5.081 4.740 -0.000 0.000 0.206 163 N C 0.548 176.120 175.510 0.104 0.000 1.151 163 N CA 0.112 53.237 53.050 0.124 0.000 0.878 163 N CB 1.096 39.638 38.487 0.092 0.000 1.014 163 N HN 0.271 nan 8.380 nan 0.000 0.512 164 A N 1.832 124.780 122.820 0.215 0.000 2.363 164 A HA 0.549 4.869 4.320 -0.000 0.000 0.270 164 A C 0.398 178.030 177.584 0.080 0.000 1.121 164 A CA -0.498 51.638 52.037 0.165 0.000 0.800 164 A CB 0.129 19.248 19.000 0.198 0.000 1.052 164 A HN 0.256 nan 8.150 nan 0.000 0.493 165 I N 1.047 121.642 120.570 0.042 0.000 2.404 165 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 165 I C -2.604 173.530 176.117 0.029 0.000 0.992 165 I CA -2.641 58.673 61.300 0.022 0.000 1.149 165 I CB 1.996 39.985 38.000 -0.018 0.000 1.315 165 I HN 0.325 nan 8.210 nan 0.000 0.446 166 P HA 0.244 nan 4.420 nan 0.000 0.279 166 P C -0.379 176.950 177.300 0.048 0.000 1.239 166 P CA -0.109 63.040 63.100 0.081 0.000 0.789 166 P CB 1.800 33.584 31.700 0.139 0.000 0.933 167 V N 0.206 120.152 119.914 0.053 0.000 3.177 167 V HA 0.440 4.560 4.120 -0.000 0.000 0.319 167 V C 0.202 176.286 176.094 -0.017 0.000 1.125 167 V CA -1.019 61.280 62.300 -0.002 0.000 1.029 167 V CB 0.993 32.803 31.823 -0.022 0.000 1.119 167 V HN 0.302 nan 8.190 nan 0.000 0.452 168 D N 1.699 122.051 120.400 -0.080 0.000 2.390 168 D HA 0.507 5.147 4.640 -0.000 0.000 0.249 168 D C 0.053 176.192 176.300 -0.268 0.000 1.144 168 D CA 0.437 54.326 54.000 -0.185 0.000 0.880 168 D CB 1.420 42.141 40.800 -0.133 0.000 1.182 168 D HN 0.963 nan 8.370 nan 0.000 0.451 169 A N 2.612 125.154 122.820 -0.464 0.000 2.273 169 A HA 0.413 4.733 4.320 -0.000 0.000 0.320 169 A C 0.268 177.326 177.584 -0.875 0.000 1.358 169 A CA -0.680 50.897 52.037 -0.767 0.000 0.910 169 A CB -0.335 18.036 19.000 -1.047 0.000 1.159 169 A HN 0.467 nan 8.150 nan 0.000 0.526 170 I N 0.570 120.843 120.570 -0.495 0.000 3.764 170 I HA 0.256 4.426 4.170 -0.000 0.000 0.336 170 I C -0.619 175.444 176.117 -0.090 0.000 1.465 170 I CA -0.677 60.556 61.300 -0.112 0.000 1.221 170 I CB -1.300 36.745 38.000 0.075 0.000 1.348 170 I HN 0.361 nan 8.210 nan 0.000 0.432 171 F N 0.397 120.367 119.950 0.034 0.000 2.556 171 F HA 0.614 5.141 4.527 -0.000 0.000 0.344 171 F C 0.742 176.564 175.800 0.037 0.000 1.255 171 F CA -1.221 56.782 58.000 0.006 0.000 1.091 171 F CB -0.330 38.641 39.000 -0.047 0.000 1.325 171 F HN 0.195 nan 8.300 nan 0.000 0.627 172 S N 4.106 119.938 115.700 0.220 0.000 2.465 172 S HA 0.242 4.712 4.470 -0.000 0.000 0.186 172 S C -1.658 173.021 174.600 0.131 0.000 0.839 172 S CA -0.832 57.468 58.200 0.168 0.000 1.037 172 S CB 0.664 63.969 63.200 0.174 0.000 1.407 172 S HN 0.241 nan 8.310 nan 0.000 0.396 173 P HA -0.107 nan 4.420 nan 0.000 0.219 173 P C 0.633 178.009 177.300 0.127 0.000 1.145 173 P CA 1.156 64.320 63.100 0.106 0.000 0.813 173 P CB -0.540 31.211 31.700 0.086 0.000 0.771 174 V N -1.160 118.831 119.914 0.128 0.000 2.461 174 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 174 V C 1.402 177.585 176.094 0.148 0.000 1.047 174 V CA -0.540 61.851 62.300 0.152 0.000 0.955 174 V CB 0.743 32.648 31.823 0.137 0.000 0.988 174 V HN 0.054 nan 8.190 nan 0.000 0.471 175 R N 2.833 123.437 120.500 0.173 0.000 2.437 175 R HA 0.505 4.845 4.340 -0.000 0.000 0.257 175 R C 0.534 176.897 176.300 0.104 0.000 0.927 175 R CA -0.458 55.715 56.100 0.121 0.000 1.078 175 R CB 0.660 31.022 30.300 0.103 0.000 1.161 175 R HN 0.668 nan 8.270 nan 0.000 0.529 176 R N 0.699 121.315 120.500 0.194 0.000 3.070 176 R HA 0.247 4.587 4.340 -0.000 0.000 0.249 176 R C -2.179 174.365 176.300 0.406 0.000 1.124 176 R CA -0.335 55.893 56.100 0.213 0.000 1.111 176 R CB 2.380 32.695 30.300 0.026 0.000 1.268 176 R HN -0.012 nan 8.270 nan 0.000 0.466 177 V N 2.505 122.603 119.914 0.307 0.000 2.623 177 V HA 0.836 4.956 4.120 -0.000 0.000 0.304 177 V C -0.934 175.343 176.094 0.306 0.000 1.054 177 V CA -0.485 62.001 62.300 0.310 0.000 0.882 177 V CB 1.832 33.775 31.823 0.200 0.000 1.002 177 V HN 0.862 nan 8.190 nan 0.000 0.424 178 A N 5.524 128.553 122.820 0.348 0.000 2.427 178 A HA 0.953 5.273 4.320 -0.000 0.000 0.298 178 A C -1.175 176.624 177.584 0.359 0.000 1.036 178 A CA -0.482 51.752 52.037 0.329 0.000 0.701 178 A CB 1.435 20.599 19.000 0.273 0.000 1.250 178 A HN 1.204 nan 8.150 nan 0.000 0.412 179 F N 0.421 120.435 119.950 0.107 0.000 2.593 179 F HA 0.882 5.409 4.527 -0.000 0.000 0.320 179 F C -0.622 175.220 175.800 0.069 0.000 1.060 179 F CA -0.711 57.341 58.000 0.088 0.000 0.940 179 F CB 1.672 40.722 39.000 0.084 0.000 1.268 179 F HN 0.605 nan 8.300 nan 0.000 0.475 180 Q N 1.731 121.493 119.800 -0.062 0.000 2.377 180 Q HA 0.543 4.883 4.340 -0.000 0.000 0.279 180 Q C -2.083 173.899 176.000 -0.030 0.000 1.049 180 Q CA -0.979 54.722 55.803 -0.169 0.000 0.825 180 Q CB 3.307 32.005 28.738 -0.066 0.000 1.401 180 Q HN 0.852 nan 8.270 nan 0.000 0.404 181 V N 4.147 124.026 119.914 -0.059 0.000 2.383 181 V HA 0.264 4.384 4.120 -0.000 0.000 0.264 181 V C -0.564 175.539 176.094 0.014 0.000 1.001 181 V CA -0.187 62.130 62.300 0.028 0.000 0.828 181 V CB 0.942 32.819 31.823 0.089 0.000 1.069 181 V HN 0.758 nan 8.190 nan 0.000 0.451 182 E N 3.646 123.857 120.200 0.017 0.000 2.620 182 E HA 0.451 4.801 4.350 -0.000 0.000 0.255 182 E C -1.133 175.483 176.600 0.026 0.000 1.346 182 E CA -0.713 55.696 56.400 0.014 0.000 1.013 182 E CB 0.601 30.306 29.700 0.009 0.000 1.131 182 E HN 0.645 nan 8.360 nan 0.000 0.608 183 D N 0.264 120.677 120.400 0.021 0.000 2.863 183 D HA 0.215 4.855 4.640 -0.000 0.000 0.245 183 D C -0.942 175.371 176.300 0.021 0.000 1.211 183 D CA -0.760 53.255 54.000 0.026 0.000 0.888 183 D CB 1.384 42.198 40.800 0.023 0.000 1.483 183 D HN 0.394 nan 8.370 nan 0.000 0.533 184 T N -0.834 113.735 114.554 0.025 0.000 2.867 184 T HA 0.450 4.800 4.350 -0.000 0.000 0.282 184 T C 0.509 175.221 174.700 0.019 0.000 1.000 184 T CA -1.037 61.075 62.100 0.019 0.000 1.042 184 T CB 2.086 70.966 68.868 0.020 0.000 0.973 184 T HN 0.357 nan 8.240 nan 0.000 0.465 185 R N 1.829 122.337 120.500 0.014 0.000 2.643 185 R HA 0.309 4.649 4.340 -0.000 0.000 0.270 185 R C -0.888 175.420 176.300 0.013 0.000 1.061 185 R CA -0.385 55.723 56.100 0.013 0.000 1.107 185 R CB 0.201 30.506 30.300 0.009 0.000 0.999 185 R HN 0.663 nan 8.270 nan 0.000 0.460 186 L N 5.589 126.820 121.223 0.013 0.000 2.534 186 L HA 0.241 4.581 4.340 -0.000 0.000 0.259 186 L C 0.224 177.100 176.870 0.011 0.000 1.108 186 L CA 0.594 55.442 54.840 0.012 0.000 0.905 186 L CB 0.626 42.694 42.059 0.015 0.000 1.138 186 L HN 1.111 nan 8.230 nan 0.000 0.475 187 G N 2.453 111.258 108.800 0.008 0.000 2.561 187 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.289 187 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.289 187 G C 0.569 175.474 174.900 0.008 0.000 1.169 187 G CA 0.590 45.694 45.100 0.007 0.000 0.980 187 G HN 0.546 nan 8.290 nan 0.000 0.550 188 Q N 0.543 120.347 119.800 0.008 0.000 2.291 188 Q HA -0.026 4.314 4.340 -0.000 0.000 0.206 188 Q C 1.631 177.637 176.000 0.009 0.000 0.976 188 Q CA 0.955 56.763 55.803 0.008 0.000 0.875 188 Q CB 0.033 28.776 28.738 0.007 0.000 0.927 188 Q HN 0.426 nan 8.270 nan 0.000 0.450 189 R N 0.318 120.824 120.500 0.011 0.000 2.221 189 R HA 0.064 4.404 4.340 -0.000 0.000 0.327 189 R C 0.833 177.142 176.300 0.014 0.000 1.033 189 R CA 0.147 56.255 56.100 0.014 0.000 0.887 189 R CB 0.777 31.087 30.300 0.017 0.000 1.057 189 R HN 0.048 nan 8.270 nan 0.000 0.455 190 T N -1.817 112.745 114.554 0.014 0.000 3.069 190 T HA -0.008 4.342 4.350 -0.000 0.000 0.252 190 T C 0.559 175.268 174.700 0.016 0.000 1.053 190 T CA -0.038 62.069 62.100 0.013 0.000 0.964 190 T CB 0.135 69.009 68.868 0.010 0.000 1.005 190 T HN 0.637 nan 8.240 nan 0.000 0.532 191 D N 1.039 121.451 120.400 0.020 0.000 2.571 191 D HA 0.141 4.781 4.640 -0.000 0.000 0.239 191 D C 0.181 176.501 176.300 0.032 0.000 1.267 191 D CA -0.460 53.553 54.000 0.023 0.000 0.823 191 D CB -0.238 40.574 40.800 0.020 0.000 1.056 191 D HN 0.351 nan 8.370 nan 0.000 0.494 192 L N 1.234 122.478 121.223 0.036 0.000 2.367 192 L HA 0.183 4.523 4.340 -0.000 0.000 0.275 192 L C 0.180 177.081 176.870 0.053 0.000 1.129 192 L CA -0.335 54.534 54.840 0.048 0.000 0.839 192 L CB 0.469 42.554 42.059 0.043 0.000 1.133 192 L HN -0.233 nan 8.230 nan 0.000 0.453 193 D N 3.175 123.618 120.400 0.072 0.000 2.414 193 D HA 0.106 4.746 4.640 -0.000 0.000 0.242 193 D C 0.119 176.467 176.300 0.079 0.000 1.129 193 D CA 0.395 54.443 54.000 0.080 0.000 0.885 193 D CB 0.753 41.619 40.800 0.110 0.000 1.198 193 D HN 0.269 nan 8.370 nan 0.000 0.437 194 K N 3.198 123.641 120.400 0.072 0.000 2.616 194 K HA 0.284 4.604 4.320 -0.000 0.000 0.241 194 K C -1.480 175.171 176.600 0.086 0.000 0.961 194 K CA -0.776 55.553 56.287 0.069 0.000 0.942 194 K CB 0.802 33.329 32.500 0.044 0.000 1.153 194 K HN 0.325 nan 8.250 nan 0.000 0.452 195 L N 3.663 124.955 121.223 0.116 0.000 2.265 195 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 195 L C -0.947 176.008 176.870 0.142 0.000 1.058 195 L CA 0.426 55.364 54.840 0.163 0.000 0.809 195 L CB 1.399 43.577 42.059 0.197 0.000 1.179 195 L HN 0.505 nan 8.230 nan 0.000 0.429 196 T N 6.357 121.004 114.554 0.154 0.000 2.864 196 T HA 0.446 4.796 4.350 -0.000 0.000 0.310 196 T C -0.518 174.293 174.700 0.186 0.000 1.040 196 T CA -0.338 61.830 62.100 0.113 0.000 0.977 196 T CB 0.688 69.589 68.868 0.055 0.000 0.976 196 T HN 0.269 nan 8.240 nan 0.000 0.459 197 L N 3.534 124.876 121.223 0.199 0.000 2.312 197 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 197 L C 0.337 177.323 176.870 0.193 0.000 1.070 197 L CA -0.111 54.874 54.840 0.242 0.000 0.805 197 L CB 0.866 43.062 42.059 0.227 0.000 1.174 197 L HN 0.471 nan 8.230 nan 0.000 0.434 198 R N 3.946 124.554 120.500 0.181 0.000 2.435 198 R HA 0.585 4.925 4.340 -0.000 0.000 0.308 198 R C -1.051 175.276 176.300 0.044 0.000 0.975 198 R CA -0.285 55.852 56.100 0.061 0.000 0.867 198 R CB 1.237 31.603 30.300 0.111 0.000 1.171 198 R HN 0.536 nan 8.270 nan 0.000 0.470 199 I N 2.383 122.931 120.570 -0.035 0.000 2.498 199 I HA 0.422 4.592 4.170 -0.000 0.000 0.301 199 I C -0.824 175.207 176.117 -0.142 0.000 0.984 199 I CA -0.615 60.710 61.300 0.042 0.000 1.204 199 I CB 1.324 39.423 38.000 0.164 0.000 1.362 199 I HN 0.457 nan 8.210 nan 0.000 0.471 200 W N 4.126 125.545 121.300 0.198 0.000 2.715 200 W HA 0.513 5.173 4.660 -0.000 0.000 0.331 200 W C -0.135 176.470 176.519 0.143 0.000 1.031 200 W CA -0.448 56.995 57.345 0.164 0.000 1.237 200 W CB 1.755 31.265 29.460 0.082 0.000 1.378 200 W HN 0.387 nan 8.180 nan 0.000 0.454 201 T N -1.768 113.003 114.554 0.362 0.000 2.807 201 T HA 0.633 4.983 4.350 -0.000 0.000 0.277 201 T C 0.008 174.870 174.700 0.271 0.000 1.006 201 T CA -0.652 61.609 62.100 0.268 0.000 1.006 201 T CB 1.721 70.715 68.868 0.211 0.000 1.274 201 T HN 0.347 nan 8.240 nan 0.000 0.569 202 D N -0.303 120.211 120.400 0.191 0.000 2.311 202 D HA 0.451 5.091 4.640 -0.000 0.000 0.284 202 D C 1.896 178.272 176.300 0.126 0.000 1.182 202 D CA 0.072 54.163 54.000 0.152 0.000 1.111 202 D CB -0.670 40.194 40.800 0.107 0.000 1.176 202 D HN 0.680 nan 8.370 nan 0.000 0.539 203 G N -0.962 107.885 108.800 0.079 0.000 2.417 203 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 203 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 203 G C 1.580 176.521 174.900 0.067 0.000 1.187 203 G CA 1.406 46.541 45.100 0.058 0.000 0.804 203 G HN 0.518 nan 8.290 nan 0.000 0.534 204 S N 0.154 115.893 115.700 0.065 0.000 2.404 204 S HA -0.147 4.323 4.470 -0.000 0.000 0.230 204 S C 0.931 175.568 174.600 0.062 0.000 1.046 204 S CA 1.409 59.644 58.200 0.058 0.000 1.135 204 S CB -0.848 62.381 63.200 0.049 0.000 1.056 204 S HN 0.206 nan 8.310 nan 0.000 0.426 205 V N 2.979 122.936 119.914 0.072 0.000 2.459 205 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 205 V C 0.695 176.842 176.094 0.090 0.000 1.029 205 V CA -0.454 61.887 62.300 0.069 0.000 0.874 205 V CB 1.178 33.036 31.823 0.058 0.000 0.985 205 V HN 0.767 nan 8.190 nan 0.000 0.438 206 T N 3.000 117.605 114.554 0.084 0.000 2.802 206 T HA 0.223 4.573 4.350 -0.000 0.000 0.305 206 T C -1.679 173.087 174.700 0.110 0.000 1.053 206 T CA -1.079 61.084 62.100 0.104 0.000 1.058 206 T CB 1.321 70.245 68.868 0.094 0.000 0.988 206 T HN 0.451 nan 8.240 nan 0.000 0.539 207 P HA 0.019 nan 4.420 nan 0.000 0.215 207 P C 1.850 179.215 177.300 0.108 0.000 1.157 207 P CA 0.277 63.482 63.100 0.175 0.000 0.859 207 P CB -0.097 31.762 31.700 0.265 0.000 0.786 208 L N 0.097 121.444 121.223 0.206 0.000 2.043 208 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 208 L C 2.175 179.012 176.870 -0.055 0.000 1.075 208 L CA 1.980 56.832 54.840 0.019 0.000 0.752 208 L CB -0.943 41.234 42.059 0.197 0.000 0.891 208 L HN -0.094 nan 8.230 nan 0.000 0.432 209 E N -0.560 119.646 120.200 0.011 0.000 2.031 209 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 209 E C 2.218 178.802 176.600 -0.026 0.000 0.994 209 E CA 1.300 57.698 56.400 -0.003 0.000 0.800 209 E CB -0.385 29.330 29.700 0.024 0.000 0.752 209 E HN 0.677 nan 8.360 nan 0.000 0.447 210 A N 1.203 124.018 122.820 -0.009 0.000 1.869 210 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 210 A C 2.206 179.753 177.584 -0.062 0.000 1.203 210 A CA 1.754 53.784 52.037 -0.011 0.000 0.638 210 A CB -0.958 18.058 19.000 0.026 0.000 0.831 210 A HN 0.287 nan 8.150 nan 0.000 0.450 211 L N 0.555 121.694 121.223 -0.139 0.000 1.990 211 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 211 L C 1.950 178.721 176.870 -0.165 0.000 1.072 211 L CA 2.571 57.288 54.840 -0.206 0.000 0.755 211 L CB -0.943 40.850 42.059 -0.442 0.000 0.889 211 L HN 0.414 nan 8.230 nan 0.000 0.432 212 N N -0.593 118.012 118.700 -0.159 0.000 2.149 212 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 212 N C 1.845 177.304 175.510 -0.085 0.000 1.019 212 N CA 1.443 54.418 53.050 -0.125 0.000 0.857 212 N CB -0.246 38.181 38.487 -0.100 0.000 0.997 212 N HN 0.588 nan 8.380 nan 0.000 0.426 213 Q N 0.398 120.162 119.800 -0.061 0.000 2.050 213 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 213 Q C 2.049 178.029 176.000 -0.035 0.000 0.980 213 Q CA 1.467 57.248 55.803 -0.037 0.000 0.840 213 Q CB -0.135 28.591 28.738 -0.019 0.000 0.898 213 Q HN 0.383 nan 8.270 nan 0.000 0.424 214 A N 0.116 122.910 122.820 -0.044 0.000 1.902 214 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 214 A C 2.278 179.836 177.584 -0.043 0.000 1.181 214 A CA 1.363 53.378 52.037 -0.037 0.000 0.623 214 A CB -0.634 18.338 19.000 -0.047 0.000 0.818 214 A HN 0.230 nan 8.150 nan 0.000 0.443 215 V N -0.171 119.700 119.914 -0.071 0.000 2.358 215 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 215 V C 3.041 179.102 176.094 -0.056 0.000 1.047 215 V CA 1.823 64.077 62.300 -0.076 0.000 1.035 215 V CB -1.194 30.558 31.823 -0.118 0.000 0.658 215 V HN 0.612 nan 8.190 nan 0.000 0.452 216 A N 0.245 123.032 122.820 -0.055 0.000 1.933 216 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 216 A C 2.146 179.718 177.584 -0.020 0.000 1.175 216 A CA 1.812 53.822 52.037 -0.045 0.000 0.628 216 A CB -0.450 18.522 19.000 -0.046 0.000 0.814 216 A HN 0.471 nan 8.150 nan 0.000 0.444 217 I N -0.898 119.679 120.570 0.012 0.000 2.142 217 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 217 I C 2.505 178.720 176.117 0.163 0.000 1.078 217 I CA 1.480 62.833 61.300 0.088 0.000 1.343 217 I CB -1.059 36.996 38.000 0.093 0.000 1.046 217 I HN 0.394 nan 8.210 nan 0.000 0.405 218 L N 1.055 122.327 121.223 0.082 0.000 2.093 218 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 218 L C 2.529 179.435 176.870 0.060 0.000 1.085 218 L CA 1.784 56.671 54.840 0.079 0.000 0.755 218 L CB -0.630 41.442 42.059 0.021 0.000 0.904 218 L HN 0.055 nan 8.230 nan 0.000 0.435 219 K N -0.481 119.923 120.400 0.007 0.000 2.103 219 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 219 K C 2.085 178.641 176.600 -0.074 0.000 1.048 219 K CA 1.658 57.927 56.287 -0.030 0.000 0.930 219 K CB -0.057 32.413 32.500 -0.049 0.000 0.716 219 K HN 0.466 nan 8.250 nan 0.000 0.444 220 E N -0.460 119.682 120.200 -0.096 0.000 2.106 220 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 220 E C 1.933 178.230 176.600 -0.506 0.000 0.984 220 E CA 0.908 57.161 56.400 -0.245 0.000 0.806 220 E CB 0.110 29.688 29.700 -0.203 0.000 0.750 220 E HN 0.431 nan 8.360 nan 0.000 0.458 221 H N -0.020 118.875 119.070 -0.291 0.000 2.372 221 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 221 H C 2.406 177.625 175.328 -0.182 0.000 1.065 221 H CA 0.617 56.484 56.048 -0.302 0.000 1.364 221 H CB 0.114 29.906 29.762 0.051 0.000 1.406 221 H HN 0.128 nan 8.280 nan 0.000 0.521 222 L N 0.924 122.203 121.223 0.094 0.000 2.129 222 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 222 L C 2.131 179.080 176.870 0.131 0.000 1.087 222 L CA 1.077 56.038 54.840 0.203 0.000 0.757 222 L CB -0.474 41.656 42.059 0.119 0.000 0.896 222 L HN 0.329 nan 8.230 nan 0.000 0.434 223 N N -0.957 117.683 118.700 -0.100 0.000 2.094 223 N HA -0.263 4.477 4.740 -0.000 0.000 0.191 223 N C 1.829 177.311 175.510 -0.047 0.000 1.023 223 N CA 1.537 54.513 53.050 -0.124 0.000 0.857 223 N CB -0.263 38.066 38.487 -0.264 0.000 1.013 223 N HN 0.374 nan 8.380 nan 0.000 0.426 224 Y N -0.014 120.262 120.300 -0.039 0.000 2.298 224 Y HA -0.170 4.380 4.550 -0.000 0.000 0.287 224 Y C 0.530 176.339 175.900 -0.151 0.000 1.164 224 Y CA 0.047 58.064 58.100 -0.138 0.000 1.229 224 Y CB -0.363 37.949 38.460 -0.247 0.000 0.977 224 Y HN 0.012 nan 8.280 nan 0.000 0.538 225 F N 1.054 121.094 119.950 0.149 0.000 2.685 225 F HA 0.304 4.831 4.527 -0.000 0.000 0.349 225 F C 0.419 176.253 175.800 0.056 0.000 1.294 225 F CA -0.393 57.661 58.000 0.090 0.000 1.201 225 F CB -0.314 38.728 39.000 0.069 0.000 1.615 225 F HN -0.106 nan 8.300 nan 0.000 0.674 226 A N 1.692 124.615 122.820 0.173 0.000 2.408 226 A HA 0.586 4.906 4.320 -0.000 0.000 0.295 226 A C -0.133 177.502 177.584 0.084 0.000 1.040 226 A CA -0.469 51.636 52.037 0.113 0.000 0.707 226 A CB 0.070 19.116 19.000 0.077 0.000 1.235 226 A HN 0.594 nan 8.150 nan 0.000 0.418 227 N N 3.435 122.180 118.700 0.075 0.000 2.225 227 N HA 0.365 5.105 4.740 -0.000 0.000 0.257 227 N C -0.913 174.620 175.510 0.039 0.000 1.252 227 N CA 0.316 53.400 53.050 0.056 0.000 0.833 227 N CB -0.806 37.708 38.487 0.045 0.000 1.068 227 N HN 0.738 nan 8.380 nan 0.000 0.468 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.111 63.100 0.018 0.000 0.800 228 P CB 0.000 31.707 31.700 0.012 0.000 0.726