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 2dwu_1_A DATA FIRST_RESID 5 DATA SEQUENCE HKHSVIGVLD SGVGGLTVAS EIIRQLPKES ICYIGDNERC PYGPRSVEEV DATA SEQUENCE QSFVFEMVEF LKQFPLKALV VACNTAAAAT LAALQEALSI PVIGVIHPGA DATA SEQUENCE RAAIKVTKKG KIGVIGTVGT IQSNMYEKAL HELDTYLKVH SHACPTLATV DATA SEQUENCE VENRLEDTAY VTQQVKQALL PLTKEDIDTL ILGCTHYPLL ESYIKKELGE DATA SEQUENCE DVTIISSAEE TAIELSTILQ HKGILADNLN PKHRFFTTGS VSSFEHIAER DATA SEQUENCE WLGYQISVDC VDLPV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.020 175.328 -0.513 0.000 0.993 5 H CA 0.000 55.900 56.048 -0.246 0.000 1.023 5 H CB 0.000 29.697 29.762 -0.108 0.000 1.292 6 K N 1.005 121.213 120.400 -0.321 0.000 4.845 6 K HA -0.228 4.131 4.320 0.065 0.000 0.562 6 K C -0.174 176.188 176.600 -0.397 0.000 1.537 6 K CA 0.964 57.085 56.287 -0.277 0.000 1.210 6 K CB -0.960 31.479 32.500 -0.101 0.000 1.864 6 K HN 0.683 nan 8.250 nan 0.000 0.275 7 H N 0.144 119.250 119.070 0.061 0.000 2.592 7 H HA 0.255 4.850 4.556 0.065 0.000 0.279 7 H C 0.008 175.361 175.328 0.042 0.000 1.089 7 H CA -0.079 55.995 56.048 0.044 0.000 1.150 7 H CB 0.886 30.669 29.762 0.035 0.000 1.575 7 H HN 0.347 nan 8.280 nan 0.000 0.547 8 S N 1.498 117.252 115.700 0.090 0.000 2.576 8 S HA 0.246 4.755 4.470 0.065 0.000 0.276 8 S C 0.387 175.026 174.600 0.065 0.000 1.339 8 S CA -0.534 57.712 58.200 0.076 0.000 1.039 8 S CB 1.057 64.286 63.200 0.048 0.000 0.902 8 S HN 0.301 nan 8.310 nan 0.000 0.516 9 V N 0.641 120.592 119.914 0.061 0.000 3.103 9 V HA 0.642 4.802 4.120 0.065 0.000 0.318 9 V C -0.622 175.488 176.094 0.027 0.000 1.114 9 V CA -1.088 61.236 62.300 0.040 0.000 1.020 9 V CB 1.190 33.020 31.823 0.011 0.000 1.085 9 V HN 0.628 nan 8.190 nan 0.000 0.446 10 I N 2.839 123.421 120.570 0.021 0.000 2.304 10 I HA 0.476 4.685 4.170 0.065 0.000 0.291 10 I C 1.013 177.127 176.117 -0.006 0.000 1.018 10 I CA 0.216 61.526 61.300 0.016 0.000 1.260 10 I CB 0.366 38.381 38.000 0.026 0.000 1.390 10 I HN 0.968 nan 8.210 nan 0.000 0.475 11 G N 6.011 114.807 108.800 -0.007 0.000 2.390 11 G HA2 0.479 4.479 3.960 0.065 0.000 0.270 11 G HA3 0.479 4.479 3.960 0.065 0.000 0.270 11 G C -0.551 174.341 174.900 -0.014 0.000 1.211 11 G CA -0.176 44.911 45.100 -0.020 0.000 0.842 11 G HN 0.376 nan 8.290 nan 0.000 0.519 12 V N 3.254 123.151 119.914 -0.029 0.000 2.577 12 V HA 0.507 4.667 4.120 0.065 0.000 0.303 12 V C -0.302 175.661 176.094 -0.218 0.000 1.042 12 V CA -0.712 61.554 62.300 -0.056 0.000 0.872 12 V CB 1.214 33.080 31.823 0.072 0.000 0.998 12 V HN 0.860 nan 8.190 nan 0.000 0.423 13 L N 2.002 123.111 121.223 -0.191 0.000 2.354 13 L HA 1.084 5.463 4.340 0.065 0.000 0.269 13 L C -0.826 175.906 176.870 -0.230 0.000 1.005 13 L CA -0.224 54.472 54.840 -0.240 0.000 0.819 13 L CB 1.871 43.875 42.059 -0.091 0.000 1.311 13 L HN 0.598 nan 8.230 nan 0.000 0.423 14 D N -0.642 119.599 120.400 -0.264 0.000 2.615 14 D HA 0.420 5.099 4.640 0.065 0.000 0.267 14 D C 0.459 176.646 176.300 -0.189 0.000 1.236 14 D CA 0.203 54.113 54.000 -0.151 0.000 0.839 14 D CB 1.949 42.705 40.800 -0.073 0.000 1.380 14 D HN 0.704 nan 8.370 nan 0.000 0.433 15 S N -0.077 115.434 115.700 -0.316 0.000 2.481 15 S HA 0.380 4.889 4.470 0.065 0.000 0.231 15 S C 1.112 175.548 174.600 -0.272 0.000 0.996 15 S CA 1.094 58.875 58.200 -0.698 0.000 0.942 15 S CB 0.087 62.633 63.200 -1.090 0.000 0.768 15 S HN 0.662 nan 8.310 nan 0.000 0.520 16 G N -0.047 108.734 108.800 -0.032 0.000 2.947 16 G HA2 0.297 4.296 3.960 0.065 0.000 0.115 16 G HA3 0.297 4.296 3.960 0.065 0.000 0.115 16 G C 0.102 175.135 174.900 0.221 0.000 1.214 16 G CA 0.169 45.333 45.100 0.107 0.000 1.324 16 G HN 0.343 nan 8.290 nan 0.000 0.645 17 V N 1.801 121.679 119.914 -0.060 0.000 3.471 17 V HA 0.305 4.465 4.120 0.065 0.000 0.258 17 V C 2.529 178.413 176.094 -0.350 0.000 1.192 17 V CA 2.164 64.195 62.300 -0.449 0.000 1.116 17 V CB -0.000 31.202 31.823 -1.034 0.000 0.792 17 V HN 0.893 nan 8.190 nan 0.000 0.459 18 G N 0.538 109.241 108.800 -0.163 0.000 2.469 18 G HA2 -0.231 3.768 3.960 0.065 0.000 0.219 18 G HA3 -0.231 3.768 3.960 0.065 0.000 0.219 18 G C 1.535 176.525 174.900 0.151 0.000 1.150 18 G CA 0.844 45.866 45.100 -0.129 0.000 0.763 18 G HN 0.653 nan 8.290 nan 0.000 0.561 19 G N 0.549 109.494 108.800 0.242 0.000 2.564 19 G HA2 -0.088 3.911 3.960 0.065 0.000 0.216 19 G HA3 -0.088 3.911 3.960 0.065 0.000 0.216 19 G C 1.630 176.759 174.900 0.380 0.000 1.124 19 G CA 0.405 45.721 45.100 0.359 0.000 0.764 19 G HN 0.458 nan 8.290 nan 0.000 0.550 20 L N 1.163 122.497 121.223 0.185 0.000 2.265 20 L HA -0.100 4.279 4.340 0.065 0.000 0.215 20 L C 3.272 180.216 176.870 0.124 0.000 1.117 20 L CA 1.539 56.397 54.840 0.031 0.000 0.782 20 L CB -0.726 41.240 42.059 -0.156 0.000 0.914 20 L HN 0.419 nan 8.230 nan 0.000 0.441 21 T N -3.587 111.066 114.554 0.165 0.000 2.821 21 T HA -0.115 4.274 4.350 0.065 0.000 0.267 21 T C 1.774 176.527 174.700 0.088 0.000 1.046 21 T CA 1.140 63.291 62.100 0.085 0.000 1.139 21 T CB -0.592 68.290 68.868 0.023 0.000 0.871 21 T HN 0.107 nan 8.240 nan 0.000 0.454 22 V N 2.076 122.067 119.914 0.128 0.000 2.379 22 V HA 0.045 4.204 4.120 0.065 0.000 0.245 22 V C 3.267 179.440 176.094 0.132 0.000 1.044 22 V CA 1.353 63.727 62.300 0.124 0.000 1.036 22 V CB -1.397 30.513 31.823 0.145 0.000 0.664 22 V HN 0.659 nan 8.190 nan 0.000 0.453 23 A N -0.422 122.508 122.820 0.184 0.000 1.908 23 A HA -0.256 4.103 4.320 0.065 0.000 0.218 23 A C 2.565 180.203 177.584 0.091 0.000 1.181 23 A CA 2.297 54.433 52.037 0.165 0.000 0.627 23 A CB -0.855 18.293 19.000 0.247 0.000 0.818 23 A HN 0.476 nan 8.150 nan 0.000 0.445 24 S N -0.821 114.929 115.700 0.084 0.000 2.370 24 S HA -0.181 4.328 4.470 0.065 0.000 0.226 24 S C 1.953 176.588 174.600 0.058 0.000 1.033 24 S CA 1.628 59.869 58.200 0.068 0.000 1.011 24 S CB -0.357 62.874 63.200 0.052 0.000 0.852 24 S HN 0.556 nan 8.310 nan 0.000 0.457 25 E N 0.765 120.998 120.200 0.055 0.000 2.152 25 E HA -0.003 4.386 4.350 0.065 0.000 0.192 25 E C 2.040 178.666 176.600 0.043 0.000 0.983 25 E CA 0.795 57.223 56.400 0.047 0.000 0.818 25 E CB -0.328 29.400 29.700 0.047 0.000 0.758 25 E HN 0.613 nan 8.360 nan 0.000 0.467 26 I N 0.697 121.292 120.570 0.042 0.000 2.252 26 I HA -0.233 3.976 4.170 0.065 0.000 0.245 26 I C 2.370 178.496 176.117 0.015 0.000 1.102 26 I CA 0.809 62.127 61.300 0.031 0.000 1.385 26 I CB -0.215 37.803 38.000 0.029 0.000 1.064 26 I HN 0.025 nan 8.210 nan 0.000 0.414 27 I N 0.359 120.922 120.570 -0.012 0.000 2.286 27 I HA -0.299 3.911 4.170 0.065 0.000 0.248 27 I C 2.778 178.920 176.117 0.042 0.000 1.115 27 I CA 1.313 62.602 61.300 -0.018 0.000 1.392 27 I CB -0.351 37.620 38.000 -0.048 0.000 1.065 27 I HN 0.200 nan 8.210 nan 0.000 0.418 28 R N 0.690 121.217 120.500 0.045 0.000 2.062 28 R HA -0.122 4.257 4.340 0.065 0.000 0.226 28 R C 2.149 178.474 176.300 0.041 0.000 1.125 28 R CA 1.277 57.405 56.100 0.047 0.000 0.966 28 R CB 0.018 30.345 30.300 0.046 0.000 0.861 28 R HN 0.398 nan 8.270 nan 0.000 0.433 29 Q N -0.526 119.297 119.800 0.039 0.000 2.398 29 Q HA 0.097 4.476 4.340 0.065 0.000 0.204 29 Q C 0.208 176.231 176.000 0.039 0.000 0.932 29 Q CA 0.470 56.295 55.803 0.037 0.000 0.916 29 Q CB 0.692 29.451 28.738 0.035 0.000 1.024 29 Q HN 0.274 nan 8.270 nan 0.000 0.504 30 L N 1.921 123.170 121.223 0.043 0.000 2.678 30 L HA 0.231 4.610 4.340 0.065 0.000 0.250 30 L C -1.847 175.060 176.870 0.063 0.000 1.455 30 L CA -1.116 53.753 54.840 0.048 0.000 0.823 30 L CB 1.285 43.372 42.059 0.046 0.000 1.107 30 L HN -0.066 nan 8.230 nan 0.000 0.514 31 P HA -0.140 nan 4.420 nan 0.000 0.231 31 P C 0.714 178.067 177.300 0.089 0.000 1.158 31 P CA 1.051 64.200 63.100 0.081 0.000 0.763 31 P CB 0.249 31.985 31.700 0.061 0.000 0.805 32 K N -0.866 119.578 120.400 0.073 0.000 2.367 32 K HA 0.100 4.459 4.320 0.065 0.000 0.194 32 K C 0.709 177.356 176.600 0.078 0.000 1.027 32 K CA 0.051 56.378 56.287 0.066 0.000 1.075 32 K CB 0.328 32.859 32.500 0.051 0.000 0.845 32 K HN 0.182 nan 8.250 nan 0.000 0.529 33 E N 1.195 121.455 120.200 0.099 0.000 2.319 33 E HA 0.186 4.576 4.350 0.065 0.000 0.268 33 E C -0.527 176.182 176.600 0.182 0.000 1.050 33 E CA -0.089 56.374 56.400 0.105 0.000 0.878 33 E CB 1.646 31.395 29.700 0.082 0.000 1.066 33 E HN -0.150 nan 8.360 nan 0.000 0.406 34 S N 1.442 117.227 115.700 0.141 0.000 2.437 34 S HA 0.461 4.970 4.470 0.065 0.000 0.305 34 S C -0.080 174.621 174.600 0.168 0.000 1.109 34 S CA -0.616 57.687 58.200 0.171 0.000 1.099 34 S CB 0.525 63.756 63.200 0.052 0.000 1.004 34 S HN 0.241 nan 8.310 nan 0.000 0.475 35 I N 1.792 122.539 120.570 0.295 0.000 2.525 35 I HA 0.386 4.595 4.170 0.065 0.000 0.301 35 I C -0.470 175.584 176.117 -0.105 0.000 0.992 35 I CA -0.320 60.996 61.300 0.027 0.000 1.162 35 I CB 1.430 39.365 38.000 -0.109 0.000 1.332 35 I HN 0.594 nan 8.210 nan 0.000 0.458 36 C N 5.707 124.919 119.300 -0.146 0.000 2.386 36 C HA 0.381 4.881 4.460 0.065 0.000 0.318 36 C C -0.660 174.293 174.990 -0.061 0.000 1.128 36 C CA -0.777 58.114 59.018 -0.211 0.000 1.438 36 C CB -0.438 27.021 27.740 -0.468 0.000 1.987 36 C HN 0.630 nan 8.230 nan 0.000 0.426 37 Y N 3.934 124.109 120.300 -0.207 0.000 2.360 37 Y HA 0.771 5.357 4.550 0.060 0.000 0.337 37 Y C -0.382 175.619 175.900 0.167 0.000 1.039 37 Y CA -0.663 57.407 58.100 -0.049 0.000 1.109 37 Y CB 0.720 39.083 38.460 -0.161 0.000 1.201 37 Y HN 0.697 nan 8.280 nan 0.000 0.458 38 I N 5.301 125.811 120.570 -0.100 0.000 2.499 38 I HA 0.649 4.858 4.170 0.065 0.000 0.288 38 I C -0.894 175.078 176.117 -0.242 0.000 1.048 38 I CA -0.581 60.715 61.300 -0.008 0.000 1.062 38 I CB 1.426 39.414 38.000 -0.021 0.000 1.238 38 I HN 0.819 nan 8.210 nan 0.000 0.426 39 G N 4.219 113.035 108.800 0.027 0.000 2.478 39 G HA2 0.232 4.231 3.960 0.065 0.000 0.317 39 G HA3 0.232 4.231 3.960 0.065 0.000 0.317 39 G C -0.845 174.080 174.900 0.041 0.000 1.259 39 G CA -0.335 44.837 45.100 0.119 0.000 0.933 39 G HN 0.635 nan 8.290 nan 0.000 0.478 40 D N 1.834 122.214 120.400 -0.034 0.000 3.085 40 D HA 0.038 4.717 4.640 0.065 0.000 0.243 40 D C 1.401 177.683 176.300 -0.029 0.000 1.232 40 D CA -0.375 53.600 54.000 -0.041 0.000 0.913 40 D CB -0.174 40.631 40.800 0.008 0.000 1.108 40 D HN 0.353 nan 8.370 nan 0.000 0.468 41 N N 0.356 119.075 118.700 0.031 0.000 2.192 41 N HA -0.200 4.579 4.740 0.065 0.000 0.188 41 N C 1.466 176.990 175.510 0.024 0.000 1.013 41 N CA 0.890 53.969 53.050 0.049 0.000 0.863 41 N CB 0.008 38.565 38.487 0.117 0.000 0.990 41 N HN 0.452 nan 8.380 nan 0.000 0.430 42 E N 0.525 120.725 120.200 -0.000 0.000 2.265 42 E HA -0.091 4.299 4.350 0.065 0.000 0.196 42 E C 0.877 177.471 176.600 -0.011 0.000 0.996 42 E CA 0.790 57.182 56.400 -0.012 0.000 0.832 42 E CB 0.212 29.887 29.700 -0.041 0.000 0.756 42 E HN 0.347 nan 8.360 nan 0.000 0.491 43 R N -0.717 119.780 120.500 -0.006 0.000 2.543 43 R HA 0.199 4.579 4.340 0.065 0.000 0.323 43 R C -0.234 176.200 176.300 0.224 0.000 1.002 43 R CA -0.404 55.730 56.100 0.057 0.000 1.106 43 R CB 0.396 30.599 30.300 -0.161 0.000 1.280 43 R HN 0.072 nan 8.270 nan 0.000 0.549 44 C N 3.290 122.655 119.300 0.108 0.000 2.601 44 C HA 0.368 4.867 4.460 0.065 0.000 0.409 44 C C -1.676 173.385 174.990 0.118 0.000 1.293 44 C CA -1.473 57.591 59.018 0.077 0.000 2.101 44 C CB 0.269 28.009 27.740 -0.002 0.000 2.639 44 C HN 0.316 nan 8.230 nan 0.000 0.592 45 P HA 0.237 nan 4.420 nan 0.000 0.284 45 P C -0.544 176.963 177.300 0.345 0.000 1.258 45 P CA -0.179 63.015 63.100 0.156 0.000 0.824 45 P CB 0.706 32.463 31.700 0.094 0.000 1.038 46 Y N 0.380 120.742 120.300 0.102 0.000 2.503 46 Y HA 0.094 4.671 4.550 0.045 0.000 0.278 46 Y C 2.620 178.561 175.900 0.068 0.000 1.111 46 Y CA 0.757 58.925 58.100 0.113 0.000 1.270 46 Y CB -1.402 37.129 38.460 0.118 0.000 1.063 46 Y HN 0.491 nan 8.280 nan 0.000 0.548 47 G N 1.861 110.789 108.800 0.213 0.000 2.513 47 G HA2 -0.253 3.746 3.960 0.065 0.000 0.219 47 G HA3 -0.253 3.746 3.960 0.065 0.000 0.219 47 G C -0.483 174.474 174.900 0.096 0.000 1.160 47 G CA 1.123 46.298 45.100 0.126 0.000 0.767 47 G HN 0.328 nan 8.290 nan 0.000 0.571 48 P HA 0.141 nan 4.420 nan 0.000 0.261 48 P C 0.507 177.836 177.300 0.048 0.000 1.268 48 P CA -0.152 62.987 63.100 0.065 0.000 0.833 48 P CB 0.351 32.090 31.700 0.064 0.000 1.231 49 R N 0.894 121.424 120.500 0.051 0.000 2.679 49 R HA 0.291 4.670 4.340 0.065 0.000 0.269 49 R C 0.987 177.256 176.300 -0.050 0.000 1.076 49 R CA -0.154 55.943 56.100 -0.006 0.000 1.160 49 R CB 0.225 30.501 30.300 -0.040 0.000 1.054 49 R HN 0.128 nan 8.270 nan 0.000 0.507 50 S N -0.077 115.571 115.700 -0.087 0.000 2.585 50 S HA 0.015 4.525 4.470 0.065 0.000 0.273 50 S C 1.408 175.932 174.600 -0.127 0.000 1.339 50 S CA -0.927 57.220 58.200 -0.089 0.000 1.028 50 S CB 1.174 64.320 63.200 -0.090 0.000 0.906 50 S HN 0.362 nan 8.310 nan 0.000 0.528 51 V N 2.399 122.260 119.914 -0.088 0.000 2.332 51 V HA -0.177 3.982 4.120 0.065 0.000 0.248 51 V C 2.526 178.549 176.094 -0.118 0.000 1.055 51 V CA 2.413 64.662 62.300 -0.085 0.000 1.038 51 V CB -1.362 30.434 31.823 -0.044 0.000 0.651 51 V HN 0.919 nan 8.190 nan 0.000 0.450 52 E N 0.229 120.360 120.200 -0.115 0.000 2.077 52 E HA -0.251 4.138 4.350 0.065 0.000 0.193 52 E C 2.141 178.610 176.600 -0.218 0.000 0.989 52 E CA 1.515 57.841 56.400 -0.124 0.000 0.800 52 E CB -0.289 29.353 29.700 -0.098 0.000 0.746 52 E HN 0.744 nan 8.360 nan 0.000 0.452 53 E N 0.552 120.561 120.200 -0.319 0.000 2.047 53 E HA -0.159 4.231 4.350 0.065 0.000 0.191 53 E C 1.970 178.018 176.600 -0.920 0.000 0.987 53 E CA 1.131 57.159 56.400 -0.620 0.000 0.799 53 E CB 0.099 29.439 29.700 -0.600 0.000 0.752 53 E HN 0.093 nan 8.360 nan 0.000 0.449 54 V N 1.282 120.815 119.914 -0.634 0.000 2.332 54 V HA -0.301 3.858 4.120 0.065 0.000 0.248 54 V C 2.413 178.327 176.094 -0.299 0.000 1.055 54 V CA 2.130 64.081 62.300 -0.582 0.000 1.038 54 V CB -0.586 31.034 31.823 -0.340 0.000 0.651 54 V HN 0.357 nan 8.190 nan 0.000 0.450 55 Q N 0.244 119.951 119.800 -0.156 0.000 2.096 55 Q HA -0.216 4.164 4.340 0.065 0.000 0.204 55 Q C 2.523 178.615 176.000 0.154 0.000 0.982 55 Q CA 2.158 57.989 55.803 0.046 0.000 0.850 55 Q CB -0.360 28.432 28.738 0.090 0.000 0.901 55 Q HN 0.822 nan 8.270 nan 0.000 0.422 56 S N 0.201 115.898 115.700 -0.004 0.000 2.368 56 S HA -0.143 4.366 4.470 0.065 0.000 0.225 56 S C 1.756 176.509 174.600 0.255 0.000 1.030 56 S CA 0.946 59.202 58.200 0.093 0.000 0.999 56 S CB -0.472 62.713 63.200 -0.025 0.000 0.844 56 S HN 0.232 nan 8.310 nan 0.000 0.459 57 F N 1.892 121.843 119.950 0.003 0.000 2.186 57 F HA 0.098 4.656 4.527 0.052 0.000 0.299 57 F C 2.634 178.476 175.800 0.070 0.000 1.090 57 F CA -0.365 57.642 58.000 0.012 0.000 1.307 57 F CB -1.372 37.561 39.000 -0.112 0.000 1.019 57 F HN 0.104 nan 8.300 nan 0.000 0.489 58 V N -0.809 119.245 119.914 0.233 0.000 2.358 58 V HA -0.272 3.888 4.120 0.065 0.000 0.246 58 V C 2.280 178.374 176.094 -0.000 0.000 1.047 58 V CA 1.484 63.842 62.300 0.097 0.000 1.035 58 V CB -0.835 30.972 31.823 -0.027 0.000 0.658 58 V HN 0.116 nan 8.190 nan 0.000 0.452 59 F N 0.648 120.656 119.950 0.098 0.000 2.269 59 F HA -0.122 4.444 4.527 0.064 0.000 0.301 59 F C 2.406 178.262 175.800 0.094 0.000 1.082 59 F CA 1.492 59.539 58.000 0.078 0.000 1.360 59 F CB -0.312 38.718 39.000 0.050 0.000 1.041 59 F HN 0.246 nan 8.300 nan 0.000 0.512 60 E N -0.418 119.941 120.200 0.265 0.000 2.106 60 E HA -0.216 4.173 4.350 0.065 0.000 0.192 60 E C 2.250 178.951 176.600 0.167 0.000 0.984 60 E CA 1.230 57.748 56.400 0.197 0.000 0.806 60 E CB -0.239 29.564 29.700 0.171 0.000 0.750 60 E HN 0.436 nan 8.360 nan 0.000 0.458 61 M N 0.423 120.110 119.600 0.145 0.000 2.175 61 M HA -0.135 4.384 4.480 0.065 0.000 0.264 61 M C 2.384 178.781 176.300 0.162 0.000 1.063 61 M CA 0.973 56.355 55.300 0.136 0.000 1.119 61 M CB -0.036 32.616 32.600 0.086 0.000 1.377 61 M HN 0.013 nan 8.290 nan 0.000 0.415 62 V N 0.152 120.120 119.914 0.090 0.000 2.407 62 V HA -0.214 3.945 4.120 0.065 0.000 0.248 62 V C 2.296 178.456 176.094 0.109 0.000 1.055 62 V CA 1.556 63.894 62.300 0.063 0.000 1.049 62 V CB -0.662 31.146 31.823 -0.025 0.000 0.662 62 V HN 0.392 nan 8.190 nan 0.000 0.455 63 E N -0.355 119.932 120.200 0.145 0.000 2.110 63 E HA -0.221 4.168 4.350 0.065 0.000 0.193 63 E C 1.960 178.619 176.600 0.098 0.000 0.988 63 E CA 1.403 57.873 56.400 0.117 0.000 0.804 63 E CB -0.393 29.383 29.700 0.127 0.000 0.745 63 E HN 0.660 nan 8.360 nan 0.000 0.458 64 F N 1.131 121.089 119.950 0.013 0.000 2.113 64 F HA -0.110 4.460 4.527 0.072 0.000 0.297 64 F C 2.112 177.939 175.800 0.045 0.000 1.103 64 F CA 1.111 59.104 58.000 -0.012 0.000 1.248 64 F CB -0.314 38.670 39.000 -0.026 0.000 0.999 64 F HN -0.083 nan 8.300 nan 0.000 0.475 65 L N 0.377 121.628 121.223 0.047 0.000 2.191 65 L HA -0.185 4.194 4.340 0.065 0.000 0.212 65 L C 2.164 179.056 176.870 0.037 0.000 1.103 65 L CA 1.146 56.011 54.840 0.041 0.000 0.769 65 L CB -0.674 41.449 42.059 0.107 0.000 0.908 65 L HN 0.101 nan 8.230 nan 0.000 0.438 66 K N 0.016 120.399 120.400 -0.027 0.000 2.515 66 K HA -0.142 4.217 4.320 0.065 0.000 0.196 66 K C 1.759 178.281 176.600 -0.131 0.000 1.038 66 K CA 0.643 56.908 56.287 -0.037 0.000 0.967 66 K CB -0.015 32.477 32.500 -0.013 0.000 0.780 66 K HN 0.498 nan 8.250 nan 0.000 0.483 67 Q N -0.428 119.187 119.800 -0.309 0.000 2.436 67 Q HA -0.005 4.374 4.340 0.065 0.000 0.209 67 Q C -0.169 175.455 176.000 -0.627 0.000 0.965 67 Q CA 0.604 56.091 55.803 -0.527 0.000 0.910 67 Q CB 0.133 28.381 28.738 -0.816 0.000 0.980 67 Q HN 0.128 nan 8.270 nan 0.000 0.491 68 F N 0.829 120.651 119.950 -0.214 0.000 2.483 68 F HA 0.322 4.888 4.527 0.064 0.000 0.329 68 F C -1.929 173.825 175.800 -0.077 0.000 1.064 68 F CA -3.091 54.827 58.000 -0.138 0.000 0.986 68 F CB 0.675 39.591 39.000 -0.141 0.000 1.218 68 F HN -0.187 nan 8.300 nan 0.000 0.484 69 P HA 0.150 nan 4.420 nan 0.000 0.252 69 P C -0.906 176.449 177.300 0.091 0.000 1.727 69 P CA 0.271 63.428 63.100 0.096 0.000 1.134 69 P CB -0.151 31.607 31.700 0.098 0.000 1.876 70 L N 3.894 125.161 121.223 0.073 0.000 2.367 70 L HA 0.197 4.576 4.340 0.065 0.000 0.275 70 L C 1.861 178.754 176.870 0.038 0.000 1.129 70 L CA -0.223 54.649 54.840 0.053 0.000 0.839 70 L CB 0.782 42.867 42.059 0.044 0.000 1.133 70 L HN 0.274 nan 8.230 nan 0.000 0.453 71 K N 2.023 122.444 120.400 0.033 0.000 2.334 71 K HA 0.496 4.855 4.320 0.065 0.000 0.195 71 K C 0.324 176.937 176.600 0.022 0.000 1.045 71 K CA 0.243 56.546 56.287 0.026 0.000 1.004 71 K CB 0.651 33.166 32.500 0.025 0.000 0.837 71 K HN 0.572 nan 8.250 nan 0.000 0.510 72 A N 0.775 123.608 122.820 0.022 0.000 2.601 72 A HA 0.597 4.956 4.320 0.065 0.000 0.291 72 A C -2.316 175.276 177.584 0.014 0.000 1.075 72 A CA -0.878 51.170 52.037 0.018 0.000 0.671 72 A CB 1.459 20.472 19.000 0.021 0.000 1.277 72 A HN 0.149 nan 8.150 nan 0.000 0.417 73 L N 0.940 122.167 121.223 0.007 0.000 2.385 73 L HA 0.798 5.177 4.340 0.065 0.000 0.273 73 L C -1.384 175.484 176.870 -0.002 0.000 0.990 73 L CA -0.463 54.376 54.840 -0.002 0.000 0.821 73 L CB 2.020 44.072 42.059 -0.013 0.000 1.279 73 L HN 0.537 nan 8.230 nan 0.000 0.412 74 V N 5.649 125.563 119.914 -0.000 0.000 2.384 74 V HA 0.419 4.578 4.120 0.065 0.000 0.287 74 V C -0.365 175.727 176.094 -0.004 0.000 1.020 74 V CA -0.709 61.596 62.300 0.009 0.000 0.850 74 V CB 1.828 33.668 31.823 0.029 0.000 0.987 74 V HN 0.514 nan 8.190 nan 0.000 0.436 75 V N 5.280 125.193 119.914 -0.001 0.000 2.322 75 V HA 0.265 4.425 4.120 0.065 0.000 0.258 75 V C 1.246 177.353 176.094 0.020 0.000 1.074 75 V CA 0.439 62.737 62.300 -0.004 0.000 0.909 75 V CB 0.686 32.505 31.823 -0.006 0.000 1.090 75 V HN 1.042 nan 8.190 nan 0.000 0.486 76 A N 3.306 126.138 122.820 0.020 0.000 2.066 76 A HA -0.060 4.299 4.320 0.065 0.000 0.218 76 A C 1.305 178.928 177.584 0.064 0.000 1.157 76 A CA 0.576 52.648 52.037 0.058 0.000 0.670 76 A CB -0.140 18.918 19.000 0.097 0.000 0.804 76 A HN 0.713 nan 8.150 nan 0.000 0.453 77 C N 1.126 120.456 119.300 0.049 0.000 2.394 77 C HA 0.295 4.795 4.460 0.065 0.000 0.362 77 C C 1.507 176.539 174.990 0.069 0.000 1.268 77 C CA -0.710 58.345 59.018 0.061 0.000 1.828 77 C CB -1.056 26.714 27.740 0.049 0.000 2.442 77 C HN 0.593 nan 8.230 nan 0.000 0.549 78 N N 2.775 121.514 118.700 0.066 0.000 2.188 78 N HA -0.112 4.668 4.740 0.065 0.000 0.184 78 N C 1.518 177.075 175.510 0.079 0.000 1.018 78 N CA 1.711 54.805 53.050 0.074 0.000 0.858 78 N CB -0.014 38.532 38.487 0.098 0.000 0.989 78 N HN 0.759 nan 8.380 nan 0.000 0.426 79 T N 1.261 115.873 114.554 0.097 0.000 2.777 79 T HA -0.045 4.345 4.350 0.065 0.000 0.266 79 T C 2.130 176.911 174.700 0.134 0.000 1.040 79 T CA 1.216 63.390 62.100 0.122 0.000 1.141 79 T CB -0.199 68.771 68.868 0.171 0.000 0.868 79 T HN 0.308 nan 8.240 nan 0.000 0.444 80 A N 1.393 124.321 122.820 0.180 0.000 1.898 80 A HA 0.230 4.589 4.320 0.065 0.000 0.216 80 A C 2.636 180.262 177.584 0.071 0.000 1.181 80 A CA 1.695 53.831 52.037 0.166 0.000 0.620 80 A CB -1.058 18.076 19.000 0.223 0.000 0.819 80 A HN 0.491 nan 8.150 nan 0.000 0.442 81 A N -0.000 122.851 122.820 0.052 0.000 1.902 81 A HA 0.145 4.505 4.320 0.065 0.000 0.217 81 A C 2.505 180.095 177.584 0.010 0.000 1.181 81 A CA 2.096 54.146 52.037 0.021 0.000 0.623 81 A CB -1.037 17.971 19.000 0.014 0.000 0.818 81 A HN 1.061 nan 8.150 nan 0.000 0.443 82 A N -0.296 122.528 122.820 0.006 0.000 1.908 82 A HA 0.131 4.490 4.320 0.065 0.000 0.218 82 A C 2.442 180.030 177.584 0.007 0.000 1.181 82 A CA 2.223 54.255 52.037 -0.008 0.000 0.627 82 A CB -0.849 18.155 19.000 0.008 0.000 0.818 82 A HN 1.066 nan 8.150 nan 0.000 0.445 83 A N -1.736 121.095 122.820 0.018 0.000 1.975 83 A HA 0.141 4.500 4.320 0.065 0.000 0.215 83 A C 1.885 179.482 177.584 0.021 0.000 1.170 83 A CA 1.876 53.920 52.037 0.011 0.000 0.656 83 A CB -0.253 18.744 19.000 -0.004 0.000 0.821 83 A HN 0.456 nan 8.150 nan 0.000 0.449 84 T N -1.356 113.210 114.554 0.020 0.000 3.058 84 T HA 0.157 4.547 4.350 0.065 0.000 0.278 84 T C 1.310 176.011 174.700 0.001 0.000 0.974 84 T CA 0.188 62.300 62.100 0.021 0.000 0.893 84 T CB 0.182 69.030 68.868 -0.034 0.000 1.138 84 T HN 0.139 nan 8.240 nan 0.000 0.529 85 L N 2.648 123.873 121.223 0.003 0.000 2.012 85 L HA 0.069 4.449 4.340 0.065 0.000 0.210 85 L C 2.635 179.507 176.870 0.004 0.000 1.073 85 L CA 2.197 57.035 54.840 -0.004 0.000 0.748 85 L CB -0.956 41.111 42.059 0.014 0.000 0.891 85 L HN 0.293 nan 8.230 nan 0.000 0.431 86 A N -0.653 122.180 122.820 0.021 0.000 1.883 86 A HA -0.155 4.204 4.320 0.065 0.000 0.217 86 A C 2.451 180.067 177.584 0.054 0.000 1.186 86 A CA 2.066 54.117 52.037 0.024 0.000 0.624 86 A CB -1.261 17.755 19.000 0.027 0.000 0.822 86 A HN 0.587 nan 8.150 nan 0.000 0.444 87 A N -0.414 122.464 122.820 0.097 0.000 1.902 87 A HA -0.052 4.307 4.320 0.065 0.000 0.217 87 A C 2.194 179.924 177.584 0.243 0.000 1.181 87 A CA 1.550 53.702 52.037 0.190 0.000 0.623 87 A CB -0.589 18.598 19.000 0.312 0.000 0.818 87 A HN 0.481 nan 8.150 nan 0.000 0.443 88 L N -0.975 120.319 121.223 0.118 0.000 2.056 88 L HA -0.233 4.147 4.340 0.065 0.000 0.207 88 L C 2.897 179.794 176.870 0.045 0.000 1.078 88 L CA 1.500 56.356 54.840 0.026 0.000 0.749 88 L CB -0.578 41.402 42.059 -0.132 0.000 0.901 88 L HN 0.480 nan 8.230 nan 0.000 0.433 89 Q N -0.472 119.341 119.800 0.023 0.000 2.170 89 Q HA -0.260 4.119 4.340 0.065 0.000 0.203 89 Q C 2.039 178.056 176.000 0.028 0.000 0.976 89 Q CA 1.533 57.343 55.803 0.010 0.000 0.858 89 Q CB -0.006 28.722 28.738 -0.017 0.000 0.907 89 Q HN 0.360 nan 8.270 nan 0.000 0.433 90 E N 0.455 120.683 120.200 0.048 0.000 2.112 90 E HA -0.066 4.324 4.350 0.065 0.000 0.190 90 E C 1.678 178.315 176.600 0.061 0.000 0.979 90 E CA 1.121 57.549 56.400 0.046 0.000 0.814 90 E CB -0.046 29.681 29.700 0.046 0.000 0.762 90 E HN 0.317 nan 8.360 nan 0.000 0.460 91 A N 0.208 123.092 122.820 0.106 0.000 1.930 91 A HA 0.134 4.493 4.320 0.065 0.000 0.215 91 A C 0.890 178.533 177.584 0.097 0.000 1.176 91 A CA 0.417 52.527 52.037 0.122 0.000 0.632 91 A CB -0.206 18.939 19.000 0.243 0.000 0.819 91 A HN 0.212 nan 8.150 nan 0.000 0.445 92 L N -0.583 120.690 121.223 0.083 0.000 2.360 92 L HA 0.317 4.697 4.340 0.065 0.000 0.271 92 L C 1.082 177.973 176.870 0.035 0.000 1.057 92 L CA -0.516 54.357 54.840 0.056 0.000 0.803 92 L CB 1.689 43.773 42.059 0.042 0.000 1.207 92 L HN 0.098 nan 8.230 nan 0.000 0.445 93 S N 1.112 116.830 115.700 0.029 0.000 2.503 93 S HA 0.195 4.704 4.470 0.065 0.000 0.217 93 S C 0.588 175.198 174.600 0.017 0.000 0.999 93 S CA -0.240 57.973 58.200 0.021 0.000 0.914 93 S CB -0.079 63.132 63.200 0.018 0.000 0.782 93 S HN 0.523 nan 8.310 nan 0.000 0.520 94 I N 0.156 120.737 120.570 0.018 0.000 2.886 94 I HA 0.447 4.657 4.170 0.065 0.000 0.299 94 I C -2.958 173.167 176.117 0.014 0.000 1.044 94 I CA -2.697 58.612 61.300 0.016 0.000 1.310 94 I CB -0.105 37.905 38.000 0.017 0.000 1.441 94 I HN -0.230 nan 8.210 nan 0.000 0.578 95 P HA 0.172 nan 4.420 nan 0.000 0.268 95 P C -0.945 176.358 177.300 0.005 0.000 1.204 95 P CA -0.060 63.047 63.100 0.012 0.000 0.768 95 P CB 0.906 32.619 31.700 0.021 0.000 0.842 96 V N 5.649 125.560 119.914 -0.006 0.000 2.378 96 V HA 0.315 4.474 4.120 0.065 0.000 0.288 96 V C 0.037 176.120 176.094 -0.018 0.000 1.016 96 V CA -0.417 61.875 62.300 -0.014 0.000 0.840 96 V CB 1.337 33.145 31.823 -0.024 0.000 0.994 96 V HN 0.341 nan 8.190 nan 0.000 0.431 97 I N 4.415 124.981 120.570 -0.006 0.000 2.362 97 I HA 0.668 4.877 4.170 0.065 0.000 0.289 97 I C 0.848 176.971 176.117 0.011 0.000 0.994 97 I CA 0.361 61.662 61.300 0.001 0.000 1.158 97 I CB 1.646 39.656 38.000 0.016 0.000 1.315 97 I HN 0.662 nan 8.210 nan 0.000 0.451 98 G N 3.842 112.654 108.800 0.020 0.000 2.488 98 G HA2 0.504 4.504 3.960 0.065 0.000 0.318 98 G HA3 0.504 4.504 3.960 0.065 0.000 0.318 98 G C 0.779 175.713 174.900 0.056 0.000 1.188 98 G CA -0.457 44.665 45.100 0.038 0.000 0.944 98 G HN 0.531 nan 8.290 nan 0.000 0.495 99 V N -1.271 118.672 119.914 0.049 0.000 3.541 99 V HA 0.199 4.358 4.120 0.065 0.000 0.267 99 V C 2.048 178.172 176.094 0.050 0.000 1.213 99 V CA 0.477 62.813 62.300 0.060 0.000 1.149 99 V CB -0.814 31.052 31.823 0.071 0.000 0.822 99 V HN 0.631 nan 8.190 nan 0.000 0.462 100 I N 0.571 121.117 120.570 -0.040 0.000 2.235 100 I HA -0.071 4.138 4.170 0.065 0.000 0.241 100 I C 2.696 178.659 176.117 -0.257 0.000 1.085 100 I CA 1.630 62.744 61.300 -0.309 0.000 1.378 100 I CB -0.463 37.145 38.000 -0.653 0.000 1.076 100 I HN 0.288 nan 8.210 nan 0.000 0.415 101 H N 0.464 119.456 119.070 -0.130 0.000 2.387 101 H HA -0.095 4.500 4.556 0.065 0.000 0.299 101 H C -0.714 174.611 175.328 -0.005 0.000 1.090 101 H CA 1.641 57.648 56.048 -0.068 0.000 1.332 101 H CB -1.643 28.084 29.762 -0.058 0.000 1.386 101 H HN 0.265 nan 8.280 nan 0.000 0.516 102 P HA -0.096 nan 4.420 nan 0.000 0.217 102 P C 1.821 179.174 177.300 0.088 0.000 1.150 102 P CA 1.782 64.936 63.100 0.089 0.000 0.832 102 P CB -0.165 31.581 31.700 0.077 0.000 0.787 103 G N 0.129 108.997 108.800 0.113 0.000 2.404 103 G HA2 -0.233 3.766 3.960 0.065 0.000 0.215 103 G HA3 -0.233 3.766 3.960 0.065 0.000 0.215 103 G C 1.649 176.634 174.900 0.141 0.000 1.174 103 G CA 0.899 46.087 45.100 0.147 0.000 0.780 103 G HN 0.285 nan 8.290 nan 0.000 0.537 104 A N 0.555 123.462 122.820 0.145 0.000 1.902 104 A HA -0.034 4.325 4.320 0.065 0.000 0.217 104 A C 2.335 179.958 177.584 0.065 0.000 1.181 104 A CA 1.860 53.958 52.037 0.101 0.000 0.623 104 A CB -0.477 18.536 19.000 0.021 0.000 0.818 104 A HN 0.344 nan 8.150 nan 0.000 0.443 105 R N -0.627 119.911 120.500 0.063 0.000 2.081 105 R HA -0.116 4.263 4.340 0.065 0.000 0.235 105 R C 2.334 178.664 176.300 0.050 0.000 1.131 105 R CA 1.359 57.492 56.100 0.055 0.000 0.960 105 R CB -0.354 29.980 30.300 0.058 0.000 0.856 105 R HN 0.483 nan 8.270 nan 0.000 0.436 106 A N 0.400 123.253 122.820 0.054 0.000 1.969 106 A HA -0.060 4.300 4.320 0.065 0.000 0.218 106 A C 2.260 179.869 177.584 0.042 0.000 1.169 106 A CA 1.486 53.550 52.037 0.046 0.000 0.635 106 A CB -0.533 18.496 19.000 0.048 0.000 0.810 106 A HN 0.499 nan 8.150 nan 0.000 0.445 107 A N 0.011 122.860 122.820 0.047 0.000 1.933 107 A HA -0.070 4.289 4.320 0.065 0.000 0.218 107 A C 2.080 179.687 177.584 0.039 0.000 1.175 107 A CA 1.464 53.525 52.037 0.040 0.000 0.628 107 A CB -0.560 18.464 19.000 0.040 0.000 0.814 107 A HN 0.490 nan 8.150 nan 0.000 0.444 108 I N -0.622 119.973 120.570 0.042 0.000 2.286 108 I HA -0.247 3.963 4.170 0.065 0.000 0.248 108 I C 2.532 178.672 176.117 0.038 0.000 1.115 108 I CA 1.738 63.063 61.300 0.042 0.000 1.392 108 I CB -0.179 37.848 38.000 0.044 0.000 1.065 108 I HN 0.388 nan 8.210 nan 0.000 0.418 109 K N 0.864 121.286 120.400 0.035 0.000 2.097 109 K HA -0.151 4.208 4.320 0.065 0.000 0.205 109 K C 1.948 178.565 176.600 0.028 0.000 1.050 109 K CA 1.812 58.117 56.287 0.031 0.000 0.938 109 K CB 0.127 32.645 32.500 0.029 0.000 0.718 109 K HN 0.358 nan 8.250 nan 0.000 0.442 110 V N -1.845 118.086 119.914 0.028 0.000 3.174 110 V HA 0.066 4.225 4.120 0.065 0.000 0.254 110 V C 1.125 177.234 176.094 0.025 0.000 1.120 110 V CA 0.436 62.751 62.300 0.025 0.000 1.114 110 V CB -0.117 31.720 31.823 0.023 0.000 0.756 110 V HN 0.161 nan 8.190 nan 0.000 0.467 111 T N 0.881 115.453 114.554 0.030 0.000 2.930 111 T HA 0.218 4.607 4.350 0.065 0.000 0.306 111 T C 0.894 175.612 174.700 0.031 0.000 1.045 111 T CA -0.012 62.108 62.100 0.032 0.000 1.134 111 T CB 0.724 69.615 68.868 0.039 0.000 0.961 111 T HN 0.389 nan 8.240 nan 0.000 0.545 112 K N 2.917 123.335 120.400 0.029 0.000 2.350 112 K HA 0.114 4.473 4.320 0.065 0.000 0.196 112 K C 1.828 178.446 176.600 0.030 0.000 1.084 112 K CA 0.601 56.904 56.287 0.027 0.000 0.967 112 K CB 0.253 32.765 32.500 0.021 0.000 0.950 112 K HN 0.737 nan 8.250 nan 0.000 0.512 113 K N -0.405 120.016 120.400 0.035 0.000 2.358 113 K HA 0.169 4.529 4.320 0.065 0.000 0.197 113 K C 0.652 177.283 176.600 0.051 0.000 1.025 113 K CA 0.673 56.984 56.287 0.039 0.000 1.104 113 K CB 0.563 33.086 32.500 0.038 0.000 0.855 113 K HN 0.045 nan 8.250 nan 0.000 0.531 114 G N 1.990 110.823 108.800 0.055 0.000 2.182 114 G HA2 -0.265 3.735 3.960 0.065 0.000 0.248 114 G HA3 -0.265 3.735 3.960 0.065 0.000 0.248 114 G C -0.740 174.203 174.900 0.071 0.000 1.042 114 G CA 0.130 45.270 45.100 0.067 0.000 0.775 114 G HN 0.362 nan 8.290 nan 0.000 0.501 115 K N -0.113 120.329 120.400 0.070 0.000 2.535 115 K HA 0.660 5.019 4.320 0.065 0.000 0.253 115 K C -0.220 176.432 176.600 0.087 0.000 0.953 115 K CA -0.624 55.718 56.287 0.091 0.000 0.863 115 K CB 1.710 34.278 32.500 0.114 0.000 1.111 115 K HN 0.243 nan 8.250 nan 0.000 0.431 116 I N 1.445 122.059 120.570 0.073 0.000 2.509 116 I HA 0.415 4.624 4.170 0.065 0.000 0.293 116 I C 0.327 176.488 176.117 0.073 0.000 1.020 116 I CA -0.855 60.478 61.300 0.054 0.000 1.088 116 I CB 2.226 40.236 38.000 0.018 0.000 1.267 116 I HN 0.613 nan 8.210 nan 0.000 0.430 117 G N 4.455 113.296 108.800 0.068 0.000 2.417 117 G HA2 0.721 4.720 3.960 0.065 0.000 0.334 117 G HA3 0.721 4.720 3.960 0.065 0.000 0.334 117 G C -1.258 173.635 174.900 -0.011 0.000 1.150 117 G CA -0.470 44.683 45.100 0.087 0.000 0.923 117 G HN 0.348 nan 8.290 nan 0.000 0.485 118 V N 1.792 121.687 119.914 -0.032 0.000 2.733 118 V HA 0.515 4.675 4.120 0.065 0.000 0.306 118 V C -0.199 175.851 176.094 -0.073 0.000 1.084 118 V CA -0.603 61.587 62.300 -0.182 0.000 0.905 118 V CB 1.465 33.036 31.823 -0.420 0.000 1.010 118 V HN 0.850 nan 8.190 nan 0.000 0.424 119 I N 1.447 121.998 120.570 -0.031 0.000 2.740 119 I HA 1.103 5.312 4.170 0.065 0.000 0.303 119 I C 0.252 176.498 176.117 0.216 0.000 1.044 119 I CA -0.477 60.887 61.300 0.107 0.000 1.064 119 I CB 2.296 40.354 38.000 0.096 0.000 1.249 119 I HN 0.773 nan 8.210 nan 0.000 0.433 120 G N 2.054 111.011 108.800 0.262 0.000 2.427 120 G HA2 0.445 4.444 3.960 0.065 0.000 0.306 120 G HA3 0.445 4.444 3.960 0.065 0.000 0.306 120 G C -0.752 174.260 174.900 0.187 0.000 1.280 120 G CA -0.113 45.112 45.100 0.208 0.000 0.837 120 G HN 0.898 nan 8.290 nan 0.000 0.482 121 T N -1.592 113.027 114.554 0.108 0.000 2.766 121 T HA 0.383 4.772 4.350 0.065 0.000 0.295 121 T C 1.610 176.363 174.700 0.089 0.000 1.024 121 T CA 0.335 62.493 62.100 0.097 0.000 1.018 121 T CB 1.276 70.186 68.868 0.070 0.000 1.002 121 T HN 0.773 nan 8.240 nan 0.000 0.532 122 V N 2.167 122.126 119.914 0.075 0.000 2.332 122 V HA -0.079 4.081 4.120 0.065 0.000 0.248 122 V C 2.904 179.032 176.094 0.056 0.000 1.055 122 V CA 2.456 64.793 62.300 0.061 0.000 1.038 122 V CB -1.611 30.242 31.823 0.051 0.000 0.651 122 V HN 1.131 nan 8.190 nan 0.000 0.450 123 G N -0.790 108.046 108.800 0.060 0.000 2.418 123 G HA2 -0.246 3.753 3.960 0.065 0.000 0.217 123 G HA3 -0.246 3.753 3.960 0.065 0.000 0.217 123 G C 1.698 176.633 174.900 0.060 0.000 1.158 123 G CA 1.529 46.661 45.100 0.053 0.000 0.771 123 G HN 0.468 nan 8.290 nan 0.000 0.545 124 T N 1.545 116.147 114.554 0.080 0.000 2.708 124 T HA -0.070 4.319 4.350 0.065 0.000 0.266 124 T C 2.351 177.119 174.700 0.113 0.000 1.037 124 T CA 0.934 63.097 62.100 0.105 0.000 1.146 124 T CB -0.076 68.877 68.868 0.143 0.000 0.865 124 T HN 0.083 nan 8.240 nan 0.000 0.435 125 I N 1.358 121.985 120.570 0.096 0.000 2.252 125 I HA -0.063 4.146 4.170 0.065 0.000 0.245 125 I C 2.529 178.672 176.117 0.043 0.000 1.102 125 I CA 1.178 62.522 61.300 0.073 0.000 1.385 125 I CB -1.254 36.777 38.000 0.051 0.000 1.064 125 I HN 0.237 nan 8.210 nan 0.000 0.414 126 Q N 0.623 120.445 119.800 0.036 0.000 2.291 126 Q HA -0.125 4.254 4.340 0.065 0.000 0.206 126 Q C 2.359 178.369 176.000 0.017 0.000 0.976 126 Q CA 1.623 57.439 55.803 0.021 0.000 0.875 126 Q CB -0.474 28.276 28.738 0.020 0.000 0.927 126 Q HN 0.659 nan 8.270 nan 0.000 0.450 127 S N 0.333 116.047 115.700 0.023 0.000 2.447 127 S HA -0.139 4.370 4.470 0.065 0.000 0.233 127 S C 1.012 175.615 174.600 0.004 0.000 1.006 127 S CA 0.840 59.047 58.200 0.011 0.000 0.957 127 S CB -0.166 63.039 63.200 0.009 0.000 0.773 127 S HN 0.404 nan 8.310 nan 0.000 0.507 128 N N -0.858 117.850 118.700 0.014 0.000 2.708 128 N HA -0.207 4.573 4.740 0.065 0.000 0.251 128 N C 0.402 175.902 175.510 -0.017 0.000 1.123 128 N CA 0.978 54.032 53.050 0.006 0.000 0.739 128 N CB -1.862 36.622 38.487 -0.005 0.000 1.113 128 N HN 0.549 nan 8.380 nan 0.000 0.561 129 M N -1.170 118.406 119.600 -0.040 0.000 2.213 129 M HA -0.011 4.508 4.480 0.065 0.000 0.263 129 M C 1.308 177.472 176.300 -0.226 0.000 1.062 129 M CA 1.658 56.877 55.300 -0.134 0.000 1.105 129 M CB -0.286 32.203 32.600 -0.186 0.000 1.385 129 M HN 0.379 nan 8.290 nan 0.000 0.417 130 Y N -0.209 120.014 120.300 -0.128 0.000 2.163 130 Y HA -0.204 4.383 4.550 0.062 0.000 0.288 130 Y C 2.521 178.306 175.900 -0.191 0.000 1.136 130 Y CA 2.239 60.244 58.100 -0.157 0.000 1.147 130 Y CB -0.546 37.848 38.460 -0.110 0.000 0.987 130 Y HN 0.362 nan 8.280 nan 0.000 0.509 131 E N 0.416 120.593 120.200 -0.039 0.000 2.077 131 E HA -0.232 4.157 4.350 0.065 0.000 0.193 131 E C 1.932 178.380 176.600 -0.253 0.000 0.989 131 E CA 1.368 57.631 56.400 -0.230 0.000 0.800 131 E CB 0.000 29.581 29.700 -0.198 0.000 0.746 131 E HN 0.415 nan 8.360 nan 0.000 0.452 132 K N 0.094 120.424 120.400 -0.116 0.000 2.026 132 K HA -0.127 4.232 4.320 0.065 0.000 0.208 132 K C 2.184 178.751 176.600 -0.055 0.000 1.048 132 K CA 1.156 57.413 56.287 -0.051 0.000 0.929 132 K CB -0.164 32.320 32.500 -0.027 0.000 0.713 132 K HN 0.119 nan 8.250 nan 0.000 0.439 133 A N 1.378 124.118 122.820 -0.134 0.000 1.902 133 A HA -0.135 4.224 4.320 0.065 0.000 0.217 133 A C 2.147 179.690 177.584 -0.068 0.000 1.181 133 A CA 1.280 53.230 52.037 -0.146 0.000 0.623 133 A CB -0.641 18.061 19.000 -0.496 0.000 0.818 133 A HN 0.153 nan 8.150 nan 0.000 0.443 134 L N -1.612 119.552 121.223 -0.098 0.000 2.046 134 L HA -0.202 4.177 4.340 0.065 0.000 0.208 134 L C 2.489 179.365 176.870 0.010 0.000 1.077 134 L CA 1.653 56.456 54.840 -0.061 0.000 0.747 134 L CB -0.650 41.337 42.059 -0.120 0.000 0.896 134 L HN 0.539 nan 8.230 nan 0.000 0.432 135 H N -1.260 117.790 119.070 -0.034 0.000 2.491 135 H HA -0.161 4.435 4.556 0.066 0.000 0.290 135 H C 2.117 177.410 175.328 -0.059 0.000 1.050 135 H CA 0.726 56.738 56.048 -0.060 0.000 1.309 135 H CB 0.351 30.071 29.762 -0.069 0.000 1.392 135 H HN 0.381 nan 8.280 nan 0.000 0.554 136 E N 1.042 121.294 120.200 0.086 0.000 2.106 136 E HA -0.142 4.247 4.350 0.065 0.000 0.192 136 E C 1.750 178.370 176.600 0.033 0.000 0.984 136 E CA 0.649 57.077 56.400 0.047 0.000 0.806 136 E CB 0.146 29.879 29.700 0.055 0.000 0.750 136 E HN 0.465 nan 8.360 nan 0.000 0.458 137 L N -0.174 121.075 121.223 0.043 0.000 2.162 137 L HA 0.060 4.440 4.340 0.065 0.000 0.205 137 L C 0.530 177.419 176.870 0.030 0.000 1.086 137 L CA 0.425 55.287 54.840 0.036 0.000 0.778 137 L CB 0.413 42.498 42.059 0.043 0.000 0.928 137 L HN 0.052 nan 8.230 nan 0.000 0.446 138 D N -1.850 118.573 120.400 0.038 0.000 2.478 138 D HA 0.120 4.800 4.640 0.065 0.000 0.240 138 D C 0.512 176.800 176.300 -0.019 0.000 1.364 138 D CA -0.163 53.850 54.000 0.022 0.000 0.987 138 D CB 1.514 42.358 40.800 0.073 0.000 1.328 138 D HN -0.209 nan 8.370 nan 0.000 0.584 139 T N 2.112 116.509 114.554 -0.261 0.000 2.881 139 T HA -0.132 4.257 4.350 0.065 0.000 0.270 139 T C 0.761 175.113 174.700 -0.580 0.000 1.068 139 T CA 1.117 62.897 62.100 -0.533 0.000 1.131 139 T CB -0.193 68.212 68.868 -0.772 0.000 0.871 139 T HN 0.406 nan 8.240 nan 0.000 0.479 140 Y N 1.337 121.617 120.300 -0.034 0.000 2.955 140 Y HA 0.504 5.093 4.550 0.066 0.000 0.386 140 Y C 0.139 176.062 175.900 0.038 0.000 1.069 140 Y CA -0.797 57.291 58.100 -0.020 0.000 1.764 140 Y CB -0.817 37.637 38.460 -0.011 0.000 1.646 140 Y HN 0.109 nan 8.280 nan 0.000 0.486 141 L N 0.900 122.230 121.223 0.178 0.000 2.342 141 L HA 0.546 4.926 4.340 0.065 0.000 0.271 141 L C -0.268 176.723 176.870 0.201 0.000 1.008 141 L CA -1.362 53.585 54.840 0.179 0.000 0.818 141 L CB 1.982 44.139 42.059 0.164 0.000 1.296 141 L HN -0.116 nan 8.230 nan 0.000 0.427 142 K N 1.825 122.281 120.400 0.093 0.000 2.265 142 K HA 0.573 4.932 4.320 0.065 0.000 0.267 142 K C -1.375 175.156 176.600 -0.116 0.000 0.994 142 K CA -0.368 55.917 56.287 -0.002 0.000 0.860 142 K CB 1.433 33.925 32.500 -0.013 0.000 1.099 142 K HN 0.283 nan 8.250 nan 0.000 0.448 143 V N 5.309 125.093 119.914 -0.217 0.000 2.448 143 V HA 0.373 4.533 4.120 0.065 0.000 0.295 143 V C -0.654 175.222 176.094 -0.363 0.000 1.025 143 V CA -0.891 61.272 62.300 -0.230 0.000 0.859 143 V CB 1.475 33.169 31.823 -0.216 0.000 0.988 143 V HN 0.743 nan 8.190 nan 0.000 0.431 144 H N 2.372 121.437 119.070 -0.009 0.000 2.595 144 H HA 0.507 5.102 4.556 0.065 0.000 0.313 144 H C -0.622 174.659 175.328 -0.078 0.000 1.023 144 H CA -0.314 55.725 56.048 -0.014 0.000 1.218 144 H CB 1.916 31.755 29.762 0.128 0.000 1.403 144 H HN 0.571 nan 8.280 nan 0.000 0.477 145 S N 3.374 118.969 115.700 -0.174 0.000 2.456 145 S HA 0.369 4.879 4.470 0.065 0.000 0.316 145 S C -0.510 173.849 174.600 -0.402 0.000 1.089 145 S CA -0.698 57.395 58.200 -0.178 0.000 1.101 145 S CB 0.773 63.908 63.200 -0.108 0.000 0.995 145 S HN 0.571 nan 8.310 nan 0.000 0.468 146 H N 0.776 119.858 119.070 0.019 0.000 2.689 146 H HA 0.599 5.194 4.556 0.064 0.000 0.346 146 H C -0.144 175.199 175.328 0.024 0.000 1.037 146 H CA -0.468 55.591 56.048 0.019 0.000 1.234 146 H CB 1.307 31.071 29.762 0.003 0.000 1.572 146 H HN 0.762 nan 8.280 nan 0.000 0.524 147 A N 1.727 124.624 122.820 0.127 0.000 2.388 147 A HA 0.392 4.751 4.320 0.065 0.000 0.257 147 A C -0.186 177.454 177.584 0.093 0.000 1.095 147 A CA -0.365 51.735 52.037 0.105 0.000 0.791 147 A CB 0.110 19.157 19.000 0.078 0.000 1.029 147 A HN 0.898 nan 8.150 nan 0.000 0.489 148 C N 4.514 123.872 119.300 0.096 0.000 3.414 148 C HA 0.323 4.822 4.460 0.065 0.000 0.208 148 C C -1.372 173.658 174.990 0.066 0.000 1.422 148 C CA -0.603 58.435 59.018 0.033 0.000 1.437 148 C CB -0.237 27.464 27.740 -0.065 0.000 1.850 148 C HN 0.790 nan 8.230 nan 0.000 0.481 149 P HA -0.199 nan 4.420 nan 0.000 0.217 149 P C 1.806 179.135 177.300 0.047 0.000 1.151 149 P CA 2.099 65.234 63.100 0.058 0.000 0.849 149 P CB 0.058 31.785 31.700 0.045 0.000 0.787 150 T N -3.894 110.672 114.554 0.020 0.000 3.067 150 T HA 0.034 4.423 4.350 0.065 0.000 0.261 150 T C 1.727 176.434 174.700 0.011 0.000 1.110 150 T CA 0.394 62.504 62.100 0.016 0.000 1.113 150 T CB -1.008 67.856 68.868 -0.008 0.000 0.917 150 T HN 0.005 nan 8.240 nan 0.000 0.499 151 L N 0.725 121.948 121.223 0.001 0.000 2.093 151 L HA 0.068 4.447 4.340 0.065 0.000 0.208 151 L C 3.336 180.270 176.870 0.106 0.000 1.085 151 L CA 1.291 56.126 54.840 -0.009 0.000 0.755 151 L CB -0.851 41.087 42.059 -0.200 0.000 0.904 151 L HN 0.402 nan 8.230 nan 0.000 0.435 152 A N -0.121 122.773 122.820 0.122 0.000 1.902 152 A HA -0.178 4.181 4.320 0.065 0.000 0.217 152 A C 2.361 179.948 177.584 0.005 0.000 1.181 152 A CA 2.245 54.235 52.037 -0.078 0.000 0.623 152 A CB -0.863 17.862 19.000 -0.457 0.000 0.818 152 A HN 0.380 nan 8.150 nan 0.000 0.443 153 T N -0.301 114.270 114.554 0.028 0.000 2.788 153 T HA -0.108 4.282 4.350 0.065 0.000 0.268 153 T C 1.850 176.619 174.700 0.115 0.000 1.044 153 T CA 1.437 63.582 62.100 0.075 0.000 1.139 153 T CB -0.422 68.486 68.868 0.066 0.000 0.867 153 T HN 0.147 nan 8.240 nan 0.000 0.454 154 V N 1.222 121.200 119.914 0.108 0.000 2.332 154 V HA -0.161 3.998 4.120 0.065 0.000 0.248 154 V C 2.659 178.825 176.094 0.119 0.000 1.055 154 V CA 1.376 63.748 62.300 0.118 0.000 1.038 154 V CB -0.671 31.172 31.823 0.034 0.000 0.651 154 V HN 0.319 nan 8.190 nan 0.000 0.450 155 V N -0.412 119.591 119.914 0.148 0.000 2.343 155 V HA -0.246 3.913 4.120 0.065 0.000 0.247 155 V C 2.380 178.650 176.094 0.293 0.000 1.051 155 V CA 2.058 64.475 62.300 0.196 0.000 1.036 155 V CB -0.524 31.464 31.823 0.275 0.000 0.654 155 V HN 0.616 nan 8.190 nan 0.000 0.451 156 E N -0.232 120.164 120.200 0.326 0.000 2.158 156 E HA -0.089 4.300 4.350 0.065 0.000 0.191 156 E C 1.470 178.171 176.600 0.168 0.000 0.982 156 E CA 1.209 57.780 56.400 0.284 0.000 0.823 156 E CB -0.009 29.840 29.700 0.248 0.000 0.766 156 E HN 0.729 nan 8.360 nan 0.000 0.468 157 N N -0.775 118.006 118.700 0.135 0.000 2.193 157 N HA 0.116 4.895 4.740 0.065 0.000 0.210 157 N C 0.573 176.123 175.510 0.066 0.000 1.215 157 N CA -0.098 53.004 53.050 0.086 0.000 0.901 157 N CB 0.850 39.374 38.487 0.061 0.000 1.060 157 N HN -0.149 nan 8.380 nan 0.000 0.508 158 R N 0.283 120.837 120.500 0.089 0.000 2.569 158 R HA 0.199 4.579 4.340 0.065 0.000 0.422 158 R C 0.767 177.123 176.300 0.094 0.000 0.980 158 R CA -0.172 55.974 56.100 0.077 0.000 1.164 158 R CB -0.115 30.260 30.300 0.125 0.000 1.520 158 R HN 0.076 nan 8.270 nan 0.000 0.567 159 L N 1.955 123.231 121.223 0.089 0.000 2.187 159 L HA -0.104 4.275 4.340 0.065 0.000 0.213 159 L C 1.691 178.608 176.870 0.078 0.000 1.100 159 L CA 1.903 56.786 54.840 0.071 0.000 0.765 159 L CB 0.047 42.156 42.059 0.082 0.000 0.904 159 L HN 0.036 nan 8.230 nan 0.000 0.437 160 E N -1.085 119.160 120.200 0.075 0.000 2.358 160 E HA -0.081 4.308 4.350 0.065 0.000 0.195 160 E C 0.424 177.067 176.600 0.071 0.000 1.010 160 E CA 0.259 56.701 56.400 0.070 0.000 0.856 160 E CB -0.352 29.382 29.700 0.056 0.000 0.795 160 E HN 0.441 nan 8.360 nan 0.000 0.504 161 D N 1.921 122.366 120.400 0.074 0.000 2.517 161 D HA -0.006 4.673 4.640 0.065 0.000 0.220 161 D C 1.220 177.588 176.300 0.114 0.000 1.158 161 D CA 0.058 54.108 54.000 0.084 0.000 0.992 161 D CB 0.370 41.210 40.800 0.067 0.000 1.058 161 D HN 0.000 nan 8.370 nan 0.000 0.516 162 T N 0.229 114.853 114.554 0.116 0.000 2.803 162 T HA -0.202 4.188 4.350 0.065 0.000 0.269 162 T C 1.847 176.625 174.700 0.130 0.000 1.052 162 T CA 1.179 63.375 62.100 0.160 0.000 1.136 162 T CB -0.107 68.873 68.868 0.187 0.000 0.864 162 T HN 0.213 nan 8.240 nan 0.000 0.467 163 A N 0.106 122.991 122.820 0.107 0.000 1.898 163 A HA 0.041 4.400 4.320 0.065 0.000 0.216 163 A C 2.180 179.807 177.584 0.072 0.000 1.181 163 A CA 1.422 53.510 52.037 0.085 0.000 0.620 163 A CB -1.216 17.831 19.000 0.079 0.000 0.819 163 A HN 0.679 nan 8.150 nan 0.000 0.442 164 Y N 0.332 120.615 120.300 -0.028 0.000 2.200 164 Y HA -0.156 4.429 4.550 0.059 0.000 0.290 164 Y C 2.341 178.177 175.900 -0.107 0.000 1.137 164 Y CA 1.796 59.864 58.100 -0.053 0.000 1.163 164 Y CB -0.024 38.410 38.460 -0.043 0.000 0.988 164 Y HN 0.090 nan 8.280 nan 0.000 0.518 165 V N -0.516 119.310 119.914 -0.147 0.000 2.295 165 V HA -0.328 3.832 4.120 0.065 0.000 0.246 165 V C 2.227 178.032 176.094 -0.482 0.000 1.049 165 V CA 2.399 64.447 62.300 -0.420 0.000 1.024 165 V CB -1.140 30.304 31.823 -0.632 0.000 0.648 165 V HN 0.455 nan 8.190 nan 0.000 0.447 166 T N -0.570 113.828 114.554 -0.260 0.000 2.720 166 T HA -0.292 4.097 4.350 0.065 0.000 0.268 166 T C 1.966 176.583 174.700 -0.138 0.000 1.037 166 T CA 1.994 64.048 62.100 -0.078 0.000 1.144 166 T CB -0.267 68.655 68.868 0.089 0.000 0.864 166 T HN 0.441 nan 8.240 nan 0.000 0.444 167 Q N 0.745 120.439 119.800 -0.177 0.000 2.124 167 Q HA -0.092 4.287 4.340 0.065 0.000 0.202 167 Q C 2.332 178.174 176.000 -0.263 0.000 0.977 167 Q CA 1.458 57.148 55.803 -0.189 0.000 0.850 167 Q CB -0.292 28.342 28.738 -0.172 0.000 0.901 167 Q HN 0.338 nan 8.270 nan 0.000 0.429 168 Q N -0.764 118.791 119.800 -0.409 0.000 2.123 168 Q HA -0.027 4.353 4.340 0.065 0.000 0.199 168 Q C 2.177 178.011 176.000 -0.276 0.000 0.966 168 Q CA 1.224 56.794 55.803 -0.389 0.000 0.845 168 Q CB -0.227 28.195 28.738 -0.527 0.000 0.907 168 Q HN 0.317 nan 8.270 nan 0.000 0.439 169 V N 1.241 120.991 119.914 -0.273 0.000 2.427 169 V HA -0.218 3.941 4.120 0.065 0.000 0.248 169 V C 2.438 178.438 176.094 -0.157 0.000 1.051 169 V CA 1.723 63.893 62.300 -0.217 0.000 1.048 169 V CB -0.446 31.264 31.823 -0.188 0.000 0.666 169 V HN 0.328 nan 8.190 nan 0.000 0.456 170 K N -0.150 120.169 120.400 -0.135 0.000 2.026 170 K HA -0.246 4.114 4.320 0.065 0.000 0.208 170 K C 2.250 178.783 176.600 -0.112 0.000 1.048 170 K CA 1.827 58.051 56.287 -0.104 0.000 0.929 170 K CB -0.130 32.320 32.500 -0.084 0.000 0.713 170 K HN 0.503 nan 8.250 nan 0.000 0.439 171 Q N -0.429 119.296 119.800 -0.125 0.000 2.084 171 Q HA -0.116 4.263 4.340 0.065 0.000 0.202 171 Q C 2.092 178.024 176.000 -0.113 0.000 0.978 171 Q CA 1.433 57.169 55.803 -0.111 0.000 0.844 171 Q CB -0.096 28.575 28.738 -0.112 0.000 0.898 171 Q HN 0.431 nan 8.270 nan 0.000 0.426 172 A N 0.501 123.240 122.820 -0.135 0.000 1.930 172 A HA -0.095 4.264 4.320 0.065 0.000 0.217 172 A C 1.846 179.345 177.584 -0.142 0.000 1.175 172 A CA 0.993 52.950 52.037 -0.133 0.000 0.627 172 A CB -0.300 18.598 19.000 -0.170 0.000 0.815 172 A HN 0.290 nan 8.150 nan 0.000 0.443 173 L N -0.670 120.463 121.223 -0.149 0.000 2.567 173 L HA 0.159 4.538 4.340 0.065 0.000 0.225 173 L C 2.130 178.901 176.870 -0.165 0.000 1.119 173 L CA -0.034 54.712 54.840 -0.157 0.000 0.871 173 L CB -0.137 41.842 42.059 -0.133 0.000 1.036 173 L HN 0.452 nan 8.230 nan 0.000 0.459 174 L N 1.701 122.838 121.223 -0.144 0.000 2.021 174 L HA -0.172 4.207 4.340 0.065 0.000 0.215 174 L C -0.179 176.587 176.870 -0.173 0.000 1.074 174 L CA 1.912 56.673 54.840 -0.131 0.000 0.760 174 L CB -1.001 40.997 42.059 -0.101 0.000 0.889 174 L HN 0.184 nan 8.230 nan 0.000 0.433 175 P HA -0.206 nan 4.420 nan 0.000 0.218 175 P C 1.876 178.920 177.300 -0.426 0.000 1.148 175 P CA 1.586 64.489 63.100 -0.328 0.000 0.822 175 P CB -0.032 31.413 31.700 -0.425 0.000 0.784 176 L N -0.215 120.751 121.223 -0.428 0.000 2.313 176 L HA -0.035 4.344 4.340 0.065 0.000 0.214 176 L C 2.620 179.377 176.870 -0.188 0.000 1.119 176 L CA 1.741 56.398 54.840 -0.305 0.000 0.809 176 L CB -1.137 40.796 42.059 -0.209 0.000 0.933 176 L HN 0.109 nan 8.230 nan 0.000 0.449 177 T N -3.524 110.934 114.554 -0.160 0.000 2.962 177 T HA -0.160 4.229 4.350 0.065 0.000 0.270 177 T C 1.663 176.299 174.700 -0.107 0.000 1.088 177 T CA 0.778 62.811 62.100 -0.112 0.000 1.127 177 T CB -0.125 68.687 68.868 -0.093 0.000 0.883 177 T HN 0.259 nan 8.240 nan 0.000 0.493 178 K N 0.579 120.901 120.400 -0.130 0.000 2.418 178 K HA 0.136 4.496 4.320 0.065 0.000 0.195 178 K C 0.470 176.992 176.600 -0.130 0.000 1.035 178 K CA 0.389 56.610 56.287 -0.110 0.000 1.003 178 K CB 0.261 32.700 32.500 -0.101 0.000 0.793 178 K HN 0.439 nan 8.250 nan 0.000 0.494 179 E N 1.173 121.261 120.200 -0.187 0.000 2.222 179 E HA 0.062 4.451 4.350 0.065 0.000 0.272 179 E C -0.947 175.557 176.600 -0.159 0.000 0.982 179 E CA -0.464 55.773 56.400 -0.271 0.000 0.842 179 E CB 1.244 30.605 29.700 -0.566 0.000 1.144 179 E HN -0.055 nan 8.360 nan 0.000 0.397 180 D N 2.217 122.552 120.400 -0.108 0.000 2.411 180 D HA 0.284 4.963 4.640 0.065 0.000 0.225 180 D C -0.490 175.836 176.300 0.044 0.000 1.156 180 D CA -0.305 53.687 54.000 -0.013 0.000 0.874 180 D CB -0.465 40.349 40.800 0.024 0.000 1.034 180 D HN 0.411 nan 8.370 nan 0.000 0.502 181 I N 0.225 120.813 120.570 0.030 0.000 2.969 181 I HA 0.576 4.785 4.170 0.065 0.000 0.307 181 I C -0.442 175.696 176.117 0.035 0.000 1.149 181 I CA -0.884 60.455 61.300 0.066 0.000 1.008 181 I CB 2.531 40.577 38.000 0.078 0.000 1.232 181 I HN -0.025 nan 8.210 nan 0.000 0.435 182 D N 0.765 121.188 120.400 0.039 0.000 2.500 182 D HA 0.200 4.879 4.640 0.065 0.000 0.217 182 D C -0.174 176.139 176.300 0.021 0.000 1.159 182 D CA 0.001 54.015 54.000 0.024 0.000 0.828 182 D CB 0.799 41.614 40.800 0.025 0.000 1.039 182 D HN 0.593 nan 8.370 nan 0.000 0.512 183 T N 0.572 115.142 114.554 0.026 0.000 2.993 183 T HA 0.521 4.911 4.350 0.065 0.000 0.312 183 T C -1.655 173.055 174.700 0.016 0.000 1.115 183 T CA -0.657 61.456 62.100 0.020 0.000 1.027 183 T CB 2.183 71.066 68.868 0.025 0.000 1.116 183 T HN 0.094 nan 8.240 nan 0.000 0.464 184 L N 3.550 124.777 121.223 0.006 0.000 2.406 184 L HA 0.690 5.070 4.340 0.065 0.000 0.272 184 L C -1.423 175.438 176.870 -0.015 0.000 0.980 184 L CA -0.578 54.259 54.840 -0.005 0.000 0.831 184 L CB 1.052 43.108 42.059 -0.005 0.000 1.253 184 L HN 0.683 nan 8.230 nan 0.000 0.406 185 I N 5.822 126.358 120.570 -0.056 0.000 2.342 185 I HA 0.229 4.438 4.170 0.065 0.000 0.291 185 I C -0.199 175.882 176.117 -0.060 0.000 1.010 185 I CA -0.374 60.878 61.300 -0.080 0.000 1.308 185 I CB 1.072 38.951 38.000 -0.202 0.000 1.400 185 I HN 0.478 nan 8.210 nan 0.000 0.488 186 L N 6.950 128.188 121.223 0.025 0.000 2.404 186 L HA 0.217 4.596 4.340 0.065 0.000 0.277 186 L C 1.246 178.143 176.870 0.045 0.000 1.184 186 L CA -0.190 54.731 54.840 0.134 0.000 1.013 186 L CB 0.031 42.188 42.059 0.164 0.000 1.318 186 L HN 0.798 nan 8.230 nan 0.000 0.435 187 G N 1.774 110.559 108.800 -0.025 0.000 3.452 187 G HA2 0.200 4.200 3.960 0.065 0.000 0.258 187 G HA3 0.200 4.200 3.960 0.065 0.000 0.258 187 G C -0.163 174.679 174.900 -0.096 0.000 1.305 187 G CA -0.074 45.002 45.100 -0.041 0.000 1.514 187 G HN 0.601 nan 8.290 nan 0.000 0.593 188 C N -0.005 119.101 119.300 -0.323 0.000 3.090 188 C HA 0.492 4.991 4.460 0.065 0.000 0.347 188 C C 1.911 176.710 174.990 -0.318 0.000 1.147 188 C CA 0.199 58.908 59.018 -0.515 0.000 1.305 188 C CB 0.840 27.757 27.740 -1.372 0.000 1.692 188 C HN 0.520 nan 8.230 nan 0.000 0.506 189 T N 0.828 115.347 114.554 -0.058 0.000 2.778 189 T HA -0.209 4.180 4.350 0.065 0.000 0.269 189 T C 1.085 175.835 174.700 0.083 0.000 1.050 189 T CA 2.220 64.365 62.100 0.074 0.000 1.137 189 T CB -0.436 68.540 68.868 0.181 0.000 0.860 189 T HN 0.903 nan 8.240 nan 0.000 0.468 190 H N -0.344 118.670 119.070 -0.094 0.000 2.535 190 H HA 0.229 4.825 4.556 0.068 0.000 0.273 190 H C 1.584 176.958 175.328 0.077 0.000 0.983 190 H CA 0.312 56.364 56.048 0.007 0.000 1.238 190 H CB -0.406 29.432 29.762 0.127 0.000 1.412 190 H HN 0.361 nan 8.280 nan 0.000 0.562 191 Y N 0.070 120.415 120.300 0.075 0.000 2.333 191 Y HA -0.026 4.559 4.550 0.059 0.000 0.290 191 Y C -0.673 175.204 175.900 -0.039 0.000 1.144 191 Y CA -0.348 57.757 58.100 0.008 0.000 1.228 191 Y CB -1.613 36.853 38.460 0.011 0.000 0.985 191 Y HN 0.284 nan 8.280 nan 0.000 0.542 192 P HA -0.139 nan 4.420 nan 0.000 0.218 192 P C 1.507 178.764 177.300 -0.071 0.000 1.148 192 P CA 1.182 64.276 63.100 -0.010 0.000 0.822 192 P CB -0.023 31.645 31.700 -0.052 0.000 0.784 193 L N -1.923 119.208 121.223 -0.152 0.000 2.362 193 L HA -0.081 4.298 4.340 0.065 0.000 0.219 193 L C 1.841 178.692 176.870 -0.032 0.000 1.134 193 L CA 1.532 56.251 54.840 -0.201 0.000 0.807 193 L CB -0.920 40.890 42.059 -0.415 0.000 0.927 193 L HN -0.006 nan 8.230 nan 0.000 0.447 194 L N -1.580 119.663 121.223 0.034 0.000 2.667 194 L HA 0.100 4.479 4.340 0.065 0.000 0.232 194 L C 2.000 178.948 176.870 0.130 0.000 1.138 194 L CA -0.042 54.879 54.840 0.135 0.000 0.921 194 L CB -0.167 41.899 42.059 0.011 0.000 1.180 194 L HN 0.246 nan 8.230 nan 0.000 0.487 195 E N 0.752 120.982 120.200 0.051 0.000 2.086 195 E HA -0.249 4.140 4.350 0.065 0.000 0.200 195 E C 2.000 178.598 176.600 -0.004 0.000 1.012 195 E CA 1.905 58.315 56.400 0.017 0.000 0.812 195 E CB 0.213 29.909 29.700 -0.007 0.000 0.743 195 E HN 0.431 nan 8.360 nan 0.000 0.453 196 S N -0.502 115.170 115.700 -0.047 0.000 2.368 196 S HA -0.159 4.350 4.470 0.065 0.000 0.225 196 S C 1.667 176.178 174.600 -0.148 0.000 1.030 196 S CA 1.232 59.347 58.200 -0.142 0.000 0.999 196 S CB -0.387 62.654 63.200 -0.265 0.000 0.844 196 S HN 0.369 nan 8.310 nan 0.000 0.459 197 Y N 1.423 121.686 120.300 -0.063 0.000 2.181 197 Y HA -0.018 4.574 4.550 0.070 0.000 0.288 197 Y C 2.143 177.996 175.900 -0.078 0.000 1.146 197 Y CA 0.747 58.805 58.100 -0.070 0.000 1.164 197 Y CB -0.483 37.928 38.460 -0.082 0.000 0.982 197 Y HN 0.202 nan 8.280 nan 0.000 0.515 198 I N -0.101 120.520 120.570 0.086 0.000 2.252 198 I HA -0.291 3.918 4.170 0.065 0.000 0.245 198 I C 2.169 178.278 176.117 -0.013 0.000 1.102 198 I CA 1.416 62.718 61.300 0.004 0.000 1.385 198 I CB -0.348 37.639 38.000 -0.022 0.000 1.064 198 I HN 0.155 nan 8.210 nan 0.000 0.414 199 K N 0.624 121.014 120.400 -0.017 0.000 2.057 199 K HA -0.232 4.127 4.320 0.065 0.000 0.207 199 K C 2.159 178.739 176.600 -0.032 0.000 1.049 199 K CA 1.303 57.573 56.287 -0.028 0.000 0.931 199 K CB -0.110 32.368 32.500 -0.037 0.000 0.714 199 K HN -0.027 nan 8.250 nan 0.000 0.440 200 K N 1.227 121.606 120.400 -0.036 0.000 2.097 200 K HA -0.116 4.243 4.320 0.065 0.000 0.205 200 K C 1.896 178.480 176.600 -0.026 0.000 1.050 200 K CA 1.357 57.622 56.287 -0.037 0.000 0.938 200 K CB 0.066 32.538 32.500 -0.046 0.000 0.718 200 K HN 0.028 nan 8.250 nan 0.000 0.442 201 E N 0.076 120.264 120.200 -0.020 0.000 2.072 201 E HA -0.081 4.308 4.350 0.065 0.000 0.191 201 E C 1.914 178.490 176.600 -0.040 0.000 0.985 201 E CA 1.050 57.432 56.400 -0.031 0.000 0.801 201 E CB -0.023 29.653 29.700 -0.039 0.000 0.750 201 E HN 0.323 nan 8.360 nan 0.000 0.452 202 L N -0.688 120.511 121.223 -0.039 0.000 2.375 202 L HA 0.161 4.541 4.340 0.065 0.000 0.215 202 L C 1.157 178.008 176.870 -0.032 0.000 1.108 202 L CA 0.435 55.252 54.840 -0.040 0.000 0.830 202 L CB -0.184 41.852 42.059 -0.039 0.000 0.959 202 L HN 0.127 nan 8.230 nan 0.000 0.457 203 G N 0.449 109.232 108.800 -0.029 0.000 2.663 203 G HA2 -0.197 3.802 3.960 0.065 0.000 0.686 203 G HA3 -0.197 3.802 3.960 0.065 0.000 0.686 203 G C 0.023 174.910 174.900 -0.021 0.000 1.288 203 G CA -0.401 44.684 45.100 -0.025 0.000 0.836 203 G HN 0.225 nan 8.290 nan 0.000 0.584 204 E N -0.312 119.877 120.200 -0.019 0.000 2.478 204 E HA -0.017 4.372 4.350 0.065 0.000 0.198 204 E C 0.971 177.564 176.600 -0.011 0.000 1.046 204 E CA 0.729 57.120 56.400 -0.016 0.000 0.870 204 E CB 0.110 29.800 29.700 -0.015 0.000 0.818 204 E HN 0.446 nan 8.360 nan 0.000 0.527 205 D N 0.187 120.580 120.400 -0.011 0.000 2.340 205 D HA 0.003 4.683 4.640 0.065 0.000 0.220 205 D C -0.217 176.081 176.300 -0.003 0.000 1.039 205 D CA 0.359 54.355 54.000 -0.006 0.000 0.866 205 D CB 0.632 41.428 40.800 -0.007 0.000 0.913 205 D HN -0.072 nan 8.370 nan 0.000 0.523 206 V N 1.202 121.113 119.914 -0.006 0.000 2.378 206 V HA 0.199 4.358 4.120 0.065 0.000 0.288 206 V C 0.332 176.424 176.094 -0.002 0.000 1.016 206 V CA -0.636 61.663 62.300 -0.003 0.000 0.840 206 V CB 1.826 33.644 31.823 -0.009 0.000 0.994 206 V HN -0.134 nan 8.190 nan 0.000 0.431 207 T N 6.644 121.200 114.554 0.004 0.000 2.794 207 T HA 0.414 4.804 4.350 0.065 0.000 0.296 207 T C 0.087 174.791 174.700 0.006 0.000 0.949 207 T CA -0.111 61.992 62.100 0.005 0.000 1.101 207 T CB 0.309 69.183 68.868 0.010 0.000 0.905 207 T HN 0.267 nan 8.240 nan 0.000 0.516 208 I N 4.321 124.894 120.570 0.005 0.000 2.428 208 I HA 0.322 4.531 4.170 0.065 0.000 0.289 208 I C 0.097 176.223 176.117 0.015 0.000 1.019 208 I CA -0.802 60.503 61.300 0.009 0.000 1.351 208 I CB 0.942 38.946 38.000 0.006 0.000 1.412 208 I HN 0.441 nan 8.210 nan 0.000 0.513 209 I N 4.497 125.079 120.570 0.020 0.000 2.382 209 I HA 0.151 4.360 4.170 0.065 0.000 0.286 209 I C 0.425 176.565 176.117 0.037 0.000 1.002 209 I CA -0.395 60.922 61.300 0.028 0.000 1.135 209 I CB 1.539 39.557 38.000 0.030 0.000 1.288 209 I HN 0.514 nan 8.210 nan 0.000 0.448 210 S N 3.883 119.605 115.700 0.038 0.000 2.489 210 S HA 0.223 4.732 4.470 0.065 0.000 0.277 210 S C 1.238 175.870 174.600 0.053 0.000 1.230 210 S CA -0.277 57.949 58.200 0.043 0.000 1.053 210 S CB 0.881 64.099 63.200 0.031 0.000 0.955 210 S HN 0.595 nan 8.310 nan 0.000 0.488 211 S N 4.363 120.100 115.700 0.062 0.000 2.382 211 S HA -0.070 4.439 4.470 0.065 0.000 0.228 211 S C 2.177 176.817 174.600 0.067 0.000 1.027 211 S CA 1.204 59.451 58.200 0.079 0.000 0.991 211 S CB -0.541 62.711 63.200 0.088 0.000 0.823 211 S HN 0.886 nan 8.310 nan 0.000 0.469 212 A N 1.837 124.691 122.820 0.056 0.000 1.873 212 A HA -0.137 4.223 4.320 0.065 0.000 0.215 212 A C 2.011 179.626 177.584 0.051 0.000 1.186 212 A CA 1.365 53.436 52.037 0.056 0.000 0.616 212 A CB -0.552 18.477 19.000 0.049 0.000 0.823 212 A HN 0.538 nan 8.150 nan 0.000 0.442 213 E N -0.262 119.963 120.200 0.043 0.000 2.077 213 E HA -0.185 4.205 4.350 0.065 0.000 0.193 213 E C 1.846 178.471 176.600 0.042 0.000 0.989 213 E CA 1.227 57.651 56.400 0.038 0.000 0.800 213 E CB -0.166 29.553 29.700 0.031 0.000 0.746 213 E HN 0.570 nan 8.360 nan 0.000 0.452 214 E N 0.185 120.414 120.200 0.048 0.000 2.216 214 E HA -0.058 4.331 4.350 0.065 0.000 0.192 214 E C 2.064 178.695 176.600 0.053 0.000 0.988 214 E CA 0.803 57.234 56.400 0.051 0.000 0.834 214 E CB -0.250 29.485 29.700 0.058 0.000 0.772 214 E HN 0.175 nan 8.360 nan 0.000 0.479 215 T N 1.218 115.806 114.554 0.057 0.000 2.904 215 T HA -0.009 4.380 4.350 0.065 0.000 0.267 215 T C 1.935 176.665 174.700 0.050 0.000 1.059 215 T CA 1.130 63.264 62.100 0.057 0.000 1.137 215 T CB -0.049 68.856 68.868 0.062 0.000 0.879 215 T HN 0.254 nan 8.240 nan 0.000 0.467 216 A N 1.098 123.947 122.820 0.049 0.000 1.898 216 A HA 0.058 4.417 4.320 0.065 0.000 0.216 216 A C 2.244 179.853 177.584 0.041 0.000 1.181 216 A CA 1.026 53.090 52.037 0.045 0.000 0.620 216 A CB -0.674 18.352 19.000 0.044 0.000 0.819 216 A HN 0.538 nan 8.150 nan 0.000 0.442 217 I N -0.778 119.816 120.570 0.039 0.000 2.439 217 I HA -0.178 4.032 4.170 0.065 0.000 0.251 217 I C 2.263 178.401 176.117 0.036 0.000 1.139 217 I CA 1.807 63.129 61.300 0.036 0.000 1.438 217 I CB -0.057 37.963 38.000 0.033 0.000 1.085 217 I HN 0.524 nan 8.210 nan 0.000 0.427 218 E N 0.577 120.800 120.200 0.038 0.000 2.072 218 E HA -0.279 4.110 4.350 0.065 0.000 0.191 218 E C 2.098 178.718 176.600 0.034 0.000 0.985 218 E CA 1.471 57.892 56.400 0.035 0.000 0.801 218 E CB -0.203 29.520 29.700 0.040 0.000 0.750 218 E HN 0.453 nan 8.360 nan 0.000 0.452 219 L N 0.391 121.636 121.223 0.037 0.000 2.017 219 L HA -0.159 4.220 4.340 0.065 0.000 0.208 219 L C 2.395 179.289 176.870 0.040 0.000 1.073 219 L CA 2.320 57.182 54.840 0.037 0.000 0.745 219 L CB -1.102 40.980 42.059 0.038 0.000 0.894 219 L HN 0.184 nan 8.230 nan 0.000 0.432 220 S N -1.498 114.225 115.700 0.039 0.000 2.365 220 S HA -0.245 4.264 4.470 0.065 0.000 0.225 220 S C 1.949 176.576 174.600 0.044 0.000 1.039 220 S CA 2.102 60.325 58.200 0.040 0.000 1.033 220 S CB -0.593 62.630 63.200 0.037 0.000 0.887 220 S HN 0.693 nan 8.310 nan 0.000 0.447 221 T N 2.194 116.774 114.554 0.042 0.000 2.684 221 T HA -0.023 4.366 4.350 0.065 0.000 0.267 221 T C 1.737 176.480 174.700 0.073 0.000 1.036 221 T CA 1.705 63.833 62.100 0.047 0.000 1.148 221 T CB -0.383 68.501 68.868 0.028 0.000 0.863 221 T HN 0.427 nan 8.240 nan 0.000 0.436 222 I N 0.469 121.078 120.570 0.065 0.000 2.286 222 I HA -0.070 4.139 4.170 0.065 0.000 0.245 222 I C 2.200 178.379 176.117 0.103 0.000 1.104 222 I CA 0.960 62.318 61.300 0.097 0.000 1.397 222 I CB -0.332 37.706 38.000 0.062 0.000 1.072 222 I HN 0.183 nan 8.210 nan 0.000 0.417 223 L N 0.057 121.319 121.223 0.065 0.000 2.083 223 L HA -0.245 4.134 4.340 0.065 0.000 0.209 223 L C 2.630 179.524 176.870 0.041 0.000 1.083 223 L CA 1.446 56.313 54.840 0.045 0.000 0.752 223 L CB -0.554 41.527 42.059 0.036 0.000 0.899 223 L HN 0.336 nan 8.230 nan 0.000 0.433 224 Q N -0.634 119.199 119.800 0.055 0.000 2.123 224 Q HA -0.249 4.130 4.340 0.065 0.000 0.199 224 Q C 2.205 178.238 176.000 0.055 0.000 0.966 224 Q CA 1.403 57.233 55.803 0.046 0.000 0.845 224 Q CB 0.003 28.770 28.738 0.048 0.000 0.907 224 Q HN 0.516 nan 8.270 nan 0.000 0.439 225 H N 0.444 119.518 119.070 0.006 0.000 2.387 225 H HA -0.045 4.551 4.556 0.065 0.000 0.299 225 H C 1.113 176.442 175.328 0.002 0.000 1.090 225 H CA 1.899 57.949 56.048 0.004 0.000 1.332 225 H CB 0.246 30.011 29.762 0.004 0.000 1.386 225 H HN 0.095 nan 8.280 nan 0.000 0.516 226 K N -0.542 119.760 120.400 -0.164 0.000 2.487 226 K HA 0.130 4.490 4.320 0.065 0.000 0.192 226 K C 0.824 177.350 176.600 -0.123 0.000 1.027 226 K CA 0.461 56.629 56.287 -0.199 0.000 1.054 226 K CB 0.456 32.918 32.500 -0.062 0.000 0.824 226 K HN 0.525 nan 8.250 nan 0.000 0.510 227 G N 2.806 111.555 108.800 -0.084 0.000 2.221 227 G HA2 -0.234 3.766 3.960 0.065 0.000 0.265 227 G HA3 -0.234 3.766 3.960 0.065 0.000 0.265 227 G C 0.386 175.264 174.900 -0.036 0.000 1.041 227 G CA 0.523 45.590 45.100 -0.055 0.000 0.807 227 G HN 0.539 nan 8.290 nan 0.000 0.502 228 I N -2.620 117.937 120.570 -0.022 0.000 3.569 228 I HA 0.541 4.751 4.170 0.065 0.000 0.334 228 I C 0.602 176.719 176.117 -0.000 0.000 1.570 228 I CA -0.931 60.361 61.300 -0.013 0.000 1.082 228 I CB 0.165 38.159 38.000 -0.009 0.000 1.323 228 I HN -0.006 nan 8.210 nan 0.000 0.489 229 L N 2.499 123.724 121.223 0.003 0.000 2.426 229 L HA 0.483 4.862 4.340 0.065 0.000 0.271 229 L C 1.098 177.975 176.870 0.012 0.000 1.169 229 L CA -0.120 54.728 54.840 0.013 0.000 0.836 229 L CB 0.926 42.994 42.059 0.015 0.000 1.112 229 L HN 0.427 nan 8.230 nan 0.000 0.465 230 A N 1.777 124.612 122.820 0.024 0.000 2.332 230 A HA 0.275 4.635 4.320 0.065 0.000 0.258 230 A C 0.244 177.851 177.584 0.038 0.000 1.087 230 A CA -0.263 51.793 52.037 0.031 0.000 0.802 230 A CB 0.296 19.320 19.000 0.041 0.000 1.042 230 A HN 0.844 nan 8.150 nan 0.000 0.489 231 D N -0.079 120.357 120.400 0.059 0.000 2.513 231 D HA -0.006 4.674 4.640 0.065 0.000 0.222 231 D C -0.189 176.166 176.300 0.092 0.000 1.210 231 D CA -0.452 53.590 54.000 0.069 0.000 0.825 231 D CB -0.378 40.458 40.800 0.060 0.000 1.037 231 D HN 0.278 nan 8.370 nan 0.000 0.506 232 N N 1.753 120.498 118.700 0.075 0.000 2.434 232 N HA -0.043 4.737 4.740 0.065 0.000 0.268 232 N C 1.046 176.574 175.510 0.030 0.000 1.256 232 N CA -0.183 52.891 53.050 0.041 0.000 0.914 232 N CB 0.646 39.146 38.487 0.021 0.000 1.088 232 N HN 0.043 nan 8.380 nan 0.000 0.478 233 L N 2.438 123.675 121.223 0.022 0.000 2.217 233 L HA -0.016 4.363 4.340 0.065 0.000 0.211 233 L C 0.632 177.505 176.870 0.006 0.000 1.107 233 L CA 1.111 55.961 54.840 0.018 0.000 0.783 233 L CB -1.001 41.068 42.059 0.016 0.000 0.919 233 L HN 0.599 nan 8.230 nan 0.000 0.442 234 N N 0.256 118.950 118.700 -0.010 0.000 2.726 234 N HA 0.214 4.994 4.740 0.065 0.000 0.253 234 N C -2.574 172.903 175.510 -0.056 0.000 1.530 234 N CA -1.165 51.869 53.050 -0.026 0.000 0.772 234 N CB 1.178 39.648 38.487 -0.028 0.000 1.220 234 N HN -0.053 nan 8.380 nan 0.000 0.508 235 P HA 0.296 nan 4.420 nan 0.000 0.276 235 P C -0.906 176.209 177.300 -0.308 0.000 1.261 235 P CA -0.288 62.727 63.100 -0.142 0.000 0.800 235 P CB 1.615 33.261 31.700 -0.089 0.000 1.066 236 K N 0.110 120.286 120.400 -0.374 0.000 2.385 236 K HA 0.477 4.836 4.320 0.065 0.000 0.248 236 K C -0.345 175.915 176.600 -0.566 0.000 0.955 236 K CA -0.730 55.297 56.287 -0.433 0.000 0.816 236 K CB 1.522 33.919 32.500 -0.171 0.000 1.250 236 K HN 0.591 nan 8.250 nan 0.000 0.434 237 H N 1.329 120.407 119.070 0.013 0.000 2.621 237 H HA 0.476 5.071 4.556 0.066 0.000 0.360 237 H C -0.416 174.838 175.328 -0.123 0.000 1.163 237 H CA -0.679 55.321 56.048 -0.081 0.000 1.194 237 H CB 1.767 31.510 29.762 -0.032 0.000 1.649 237 H HN 0.314 nan 8.280 nan 0.000 0.532 238 R N 1.382 121.749 120.500 -0.222 0.000 2.686 238 R HA 0.458 4.837 4.340 0.065 0.000 0.286 238 R C -1.178 174.763 176.300 -0.598 0.000 0.969 238 R CA -0.707 55.222 56.100 -0.286 0.000 0.898 238 R CB 1.836 32.010 30.300 -0.210 0.000 1.183 238 R HN 0.326 nan 8.270 nan 0.000 0.456 239 F N 1.945 121.645 119.950 -0.417 0.000 2.532 239 F HA 0.544 5.109 4.527 0.063 0.000 0.321 239 F C -0.465 174.911 175.800 -0.706 0.000 1.089 239 F CA -0.675 57.124 58.000 -0.335 0.000 0.926 239 F CB 1.457 40.290 39.000 -0.279 0.000 1.168 239 F HN 0.289 nan 8.300 nan 0.000 0.459 240 F N 0.345 120.313 119.950 0.030 0.000 2.563 240 F HA 0.676 5.239 4.527 0.062 0.000 0.316 240 F C 0.051 175.678 175.800 -0.288 0.000 1.076 240 F CA -0.847 57.074 58.000 -0.132 0.000 0.921 240 F CB 2.484 41.423 39.000 -0.102 0.000 1.209 240 F HN 0.317 nan 8.300 nan 0.000 0.462 241 T N -0.862 113.596 114.554 -0.160 0.000 2.916 241 T HA 0.355 4.744 4.350 0.065 0.000 0.305 241 T C 0.435 175.074 174.700 -0.102 0.000 1.119 241 T CA -0.178 61.812 62.100 -0.184 0.000 1.008 241 T CB 1.430 70.110 68.868 -0.314 0.000 1.129 241 T HN 0.780 nan 8.240 nan 0.000 0.480 242 T N 0.512 115.023 114.554 -0.072 0.000 3.081 242 T HA 0.372 4.761 4.350 0.065 0.000 0.250 242 T C 1.103 175.784 174.700 -0.031 0.000 1.100 242 T CA 0.358 62.416 62.100 -0.071 0.000 1.038 242 T CB -0.003 68.813 68.868 -0.087 0.000 0.962 242 T HN 0.681 nan 8.240 nan 0.000 0.516 243 G N 1.042 109.843 108.800 0.003 0.000 2.736 243 G HA2 0.463 4.462 3.960 0.065 0.000 0.229 243 G HA3 0.463 4.462 3.960 0.065 0.000 0.229 243 G C -0.528 174.388 174.900 0.026 0.000 1.380 243 G CA -0.624 44.490 45.100 0.024 0.000 1.040 243 G HN 0.292 nan 8.290 nan 0.000 0.568 244 S N -1.195 114.529 115.700 0.039 0.000 2.525 244 S HA 0.076 4.586 4.470 0.065 0.000 0.285 244 S C 1.492 176.125 174.600 0.056 0.000 1.283 244 S CA -0.494 57.727 58.200 0.034 0.000 1.072 244 S CB 0.803 64.019 63.200 0.028 0.000 0.867 244 S HN 0.347 nan 8.310 nan 0.000 0.492 245 V N 5.388 125.319 119.914 0.028 0.000 2.307 245 V HA -0.130 4.029 4.120 0.065 0.000 0.245 245 V C 2.684 178.810 176.094 0.053 0.000 1.045 245 V CA 2.202 64.515 62.300 0.022 0.000 1.024 245 V CB -1.126 30.694 31.823 -0.006 0.000 0.651 245 V HN 1.046 nan 8.190 nan 0.000 0.449 246 S N -0.474 115.246 115.700 0.033 0.000 2.382 246 S HA -0.231 4.278 4.470 0.065 0.000 0.228 246 S C 2.171 176.799 174.600 0.046 0.000 1.027 246 S CA 1.844 60.061 58.200 0.029 0.000 0.991 246 S CB -0.651 62.550 63.200 0.001 0.000 0.823 246 S HN 0.510 nan 8.310 nan 0.000 0.469 247 S N 0.527 116.254 115.700 0.046 0.000 2.368 247 S HA -0.058 4.451 4.470 0.065 0.000 0.224 247 S C 1.504 176.125 174.600 0.035 0.000 1.029 247 S CA 1.029 59.252 58.200 0.038 0.000 0.988 247 S CB -0.773 62.442 63.200 0.025 0.000 0.838 247 S HN 0.597 nan 8.310 nan 0.000 0.462 248 F N 1.958 121.852 119.950 -0.092 0.000 2.102 248 F HA -0.049 4.514 4.527 0.059 0.000 0.298 248 F C 2.338 178.014 175.800 -0.207 0.000 1.105 248 F CA 2.033 59.936 58.000 -0.161 0.000 1.239 248 F CB -0.301 38.624 39.000 -0.125 0.000 0.991 248 F HN 0.297 nan 8.300 nan 0.000 0.474 249 E N -1.179 119.112 120.200 0.151 0.000 2.085 249 E HA -0.331 4.058 4.350 0.065 0.000 0.194 249 E C 1.965 178.527 176.600 -0.063 0.000 0.994 249 E CA 1.620 58.038 56.400 0.030 0.000 0.801 249 E CB -0.375 29.347 29.700 0.037 0.000 0.743 249 E HN 0.544 nan 8.360 nan 0.000 0.453 250 H N 0.565 119.558 119.070 -0.129 0.000 2.326 250 H HA -0.038 4.555 4.556 0.061 0.000 0.301 250 H C 1.919 177.109 175.328 -0.230 0.000 1.081 250 H CA 1.624 57.585 56.048 -0.144 0.000 1.334 250 H CB -0.089 29.611 29.762 -0.103 0.000 1.385 250 H HN 0.062 nan 8.280 nan 0.000 0.504 251 I N 0.114 120.439 120.570 -0.409 0.000 2.226 251 I HA -0.243 3.967 4.170 0.065 0.000 0.245 251 I C 2.718 178.362 176.117 -0.788 0.000 1.100 251 I CA 0.981 61.882 61.300 -0.666 0.000 1.374 251 I CB -0.540 36.962 38.000 -0.830 0.000 1.057 251 I HN 0.414 nan 8.210 nan 0.000 0.413 252 A N 0.352 122.729 122.820 -0.740 0.000 1.908 252 A HA -0.299 4.061 4.320 0.065 0.000 0.218 252 A C 2.315 179.617 177.584 -0.471 0.000 1.181 252 A CA 2.144 53.784 52.037 -0.660 0.000 0.627 252 A CB -0.717 17.932 19.000 -0.585 0.000 0.818 252 A HN 0.503 nan 8.150 nan 0.000 0.445 253 E N -0.545 119.427 120.200 -0.379 0.000 2.110 253 E HA -0.201 4.188 4.350 0.065 0.000 0.193 253 E C 2.312 178.765 176.600 -0.245 0.000 0.988 253 E CA 1.022 57.249 56.400 -0.287 0.000 0.804 253 E CB -0.070 29.513 29.700 -0.194 0.000 0.745 253 E HN 0.603 nan 8.360 nan 0.000 0.458 254 R N -0.567 119.770 120.500 -0.272 0.000 2.075 254 R HA -0.134 4.246 4.340 0.065 0.000 0.232 254 R C 2.082 178.414 176.300 0.054 0.000 1.126 254 R CA 1.530 57.555 56.100 -0.125 0.000 0.963 254 R CB -0.247 29.974 30.300 -0.132 0.000 0.858 254 R HN 0.300 nan 8.270 nan 0.000 0.435 255 W N 0.802 121.931 121.300 -0.285 0.000 2.409 255 W HA 0.035 4.731 4.660 0.059 0.000 0.299 255 W C 1.924 178.285 176.519 -0.264 0.000 1.203 255 W CA 0.592 57.785 57.345 -0.252 0.000 1.298 255 W CB -0.630 28.660 29.460 -0.284 0.000 1.127 255 W HN 0.006 nan 8.180 nan 0.000 0.528 256 L N -0.777 120.359 121.223 -0.146 0.000 2.270 256 L HA 0.241 4.621 4.340 0.065 0.000 0.210 256 L C 1.919 178.608 176.870 -0.302 0.000 1.104 256 L CA 1.063 55.690 54.840 -0.355 0.000 0.804 256 L CB -0.928 40.628 42.059 -0.840 0.000 0.937 256 L HN 0.230 nan 8.230 nan 0.000 0.450 257 G N -0.314 108.351 108.800 -0.224 0.000 2.141 257 G HA2 -0.294 3.705 3.960 0.065 0.000 0.231 257 G HA3 -0.294 3.705 3.960 0.065 0.000 0.231 257 G C -0.052 174.883 174.900 0.059 0.000 0.984 257 G CA 0.201 45.273 45.100 -0.046 0.000 0.660 257 G HN 0.458 nan 8.290 nan 0.000 0.525 258 Y N -2.573 117.700 120.300 -0.044 0.000 2.677 258 Y HA 0.723 5.315 4.550 0.069 0.000 0.334 258 Y C -0.393 175.469 175.900 -0.064 0.000 1.196 258 Y CA -1.653 56.423 58.100 -0.040 0.000 1.059 258 Y CB 0.394 38.842 38.460 -0.021 0.000 1.315 258 Y HN 0.205 nan 8.280 nan 0.000 0.455 259 Q N 2.737 122.645 119.800 0.179 0.000 2.260 259 Q HA 0.698 5.078 4.340 0.065 0.000 0.242 259 Q C -0.460 175.623 176.000 0.138 0.000 0.932 259 Q CA -0.773 55.069 55.803 0.065 0.000 0.891 259 Q CB 2.296 31.066 28.738 0.052 0.000 1.222 259 Q HN 0.723 nan 8.270 nan 0.000 0.453 260 I N -2.882 117.689 120.570 0.002 0.000 3.145 260 I HA 0.535 4.745 4.170 0.065 0.000 0.313 260 I C -0.441 175.694 176.117 0.029 0.000 1.122 260 I CA -1.158 60.157 61.300 0.025 0.000 0.987 260 I CB 2.164 40.010 38.000 -0.256 0.000 1.236 260 I HN 0.373 nan 8.210 nan 0.000 0.453 261 S N 2.259 118.027 115.700 0.114 0.000 2.448 261 S HA 0.549 5.058 4.470 0.065 0.000 0.279 261 S C -0.561 174.042 174.600 0.006 0.000 1.195 261 S CA -0.349 57.884 58.200 0.054 0.000 1.051 261 S CB -0.029 63.200 63.200 0.049 0.000 0.948 261 S HN 0.429 nan 8.310 nan 0.000 0.493 262 V N 5.956 125.824 119.914 -0.078 0.000 2.588 262 V HA 0.582 4.742 4.120 0.065 0.000 0.304 262 V C -0.437 175.550 176.094 -0.179 0.000 1.042 262 V CA -0.889 61.303 62.300 -0.180 0.000 0.877 262 V CB 2.048 33.775 31.823 -0.160 0.000 0.996 262 V HN 0.821 nan 8.190 nan 0.000 0.425 263 D N 1.388 121.639 120.400 -0.249 0.000 2.547 263 D HA 0.473 5.152 4.640 0.065 0.000 0.231 263 D C -0.478 175.845 176.300 0.038 0.000 1.099 263 D CA -0.181 53.785 54.000 -0.057 0.000 0.901 263 D CB 2.508 43.340 40.800 0.054 0.000 1.478 263 D HN 0.789 nan 8.370 nan 0.000 0.471 264 C N -0.143 119.201 119.300 0.073 0.000 2.520 264 C HA 0.838 5.337 4.460 0.065 0.000 0.376 264 C C 0.319 175.357 174.990 0.081 0.000 1.268 264 C CA -0.513 58.533 59.018 0.046 0.000 2.414 264 C CB 0.676 28.431 27.740 0.025 0.000 2.521 264 C HN 0.357 nan 8.230 nan 0.000 0.618 265 V N 1.112 121.012 119.914 -0.024 0.000 3.048 265 V HA 0.588 4.747 4.120 0.065 0.000 0.303 265 V C -1.778 174.249 176.094 -0.112 0.000 1.214 265 V CA -0.112 62.123 62.300 -0.108 0.000 0.984 265 V CB 2.361 33.923 31.823 -0.435 0.000 1.054 265 V HN 1.073 nan 8.190 nan 0.000 0.430 266 D N 3.815 124.169 120.400 -0.078 0.000 2.278 266 D HA 0.693 5.372 4.640 0.065 0.000 0.245 266 D C -0.823 175.445 176.300 -0.054 0.000 1.052 266 D CA -0.031 53.935 54.000 -0.056 0.000 0.834 266 D CB 1.689 42.478 40.800 -0.018 0.000 1.194 266 D HN 0.591 nan 8.370 nan 0.000 0.481 267 L N 3.769 124.956 121.223 -0.060 0.000 2.346 267 L HA 0.600 4.979 4.340 0.065 0.000 0.274 267 L C -1.954 174.907 176.870 -0.015 0.000 1.007 267 L CA -1.813 53.009 54.840 -0.031 0.000 0.818 267 L CB 1.652 43.679 42.059 -0.053 0.000 1.284 267 L HN 0.271 nan 8.230 nan 0.000 0.424 268 P HA 0.211 nan 4.420 nan 0.000 0.274 268 P C -0.192 177.135 177.300 0.045 0.000 1.231 268 P CA -0.379 62.748 63.100 0.046 0.000 0.790 268 P CB 1.400 33.135 31.700 0.059 0.000 0.951 269 V N 0.000 119.955 119.914 0.069 0.000 2.409 269 V HA 0.000 4.159 4.120 0.065 0.000 0.244 269 V CA 0.000 62.342 62.300 0.069 0.000 1.235 269 V CB 0.000 31.881 31.823 0.097 0.000 1.184 269 V HN 0.000 nan 8.190 nan 0.000 0.556