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 3dv2_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKIGIIGGTF DPPHYGHLLI ANEVYHALNL EEVWFLPNQI PPHKQGRNIT DATA SEQUENCE SVESRLQMLE LATEAEEHFS ICLEELSRKG PSYTYDTMLQ LTKKYPDVQF DATA SEQUENCE HFIIGGDMVE YLPKWYNIEA LLDLVTFVGV ARPGYKLRTP YPITTVEIPE DATA SEQUENCE FAVSSSLLRE RYKEKKTCKY LLPEKVQVYI ERNGLYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.166 176.300 -0.224 0.000 0.893 2 R CA 0.000 56.007 56.100 -0.155 0.000 0.921 2 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 3 K N 2.925 123.219 120.400 -0.177 0.000 2.382 3 K HA 0.243 4.538 4.320 -0.043 0.000 0.286 3 K C -0.463 175.962 176.600 -0.293 0.000 1.062 3 K CA 0.504 56.688 56.287 -0.171 0.000 1.000 3 K CB 0.407 32.779 32.500 -0.214 0.000 0.954 3 K HN 0.111 nan 8.250 nan 0.000 0.470 4 I N 2.347 122.718 120.570 -0.331 0.000 2.466 4 I HA 0.230 4.374 4.170 -0.043 0.000 0.289 4 I C 0.679 176.647 176.117 -0.249 0.000 1.026 4 I CA -0.555 60.457 61.300 -0.480 0.000 1.078 4 I CB 1.564 38.954 38.000 -1.016 0.000 1.249 4 I HN 0.591 nan 8.210 nan 0.000 0.429 5 G N 6.659 115.328 108.800 -0.218 0.000 2.400 5 G HA2 0.636 4.571 3.960 -0.043 0.000 0.301 5 G HA3 0.636 4.571 3.960 -0.043 0.000 0.301 5 G C -0.536 174.313 174.900 -0.085 0.000 1.154 5 G CA -0.303 44.739 45.100 -0.096 0.000 0.852 5 G HN 0.382 nan 8.290 nan 0.000 0.511 6 I N 1.728 122.276 120.570 -0.036 0.000 2.498 6 I HA 0.417 4.561 4.170 -0.043 0.000 0.290 6 I C -1.021 174.940 176.117 -0.261 0.000 1.032 6 I CA -0.738 60.538 61.300 -0.040 0.000 1.073 6 I CB 1.788 39.871 38.000 0.138 0.000 1.251 6 I HN 0.359 nan 8.210 nan 0.000 0.426 7 I N 5.165 125.574 120.570 -0.269 0.000 2.500 7 I HA 0.679 4.823 4.170 -0.043 0.000 0.286 7 I C -0.069 176.011 176.117 -0.062 0.000 1.063 7 I CA 0.127 61.256 61.300 -0.284 0.000 1.062 7 I CB 1.664 39.445 38.000 -0.365 0.000 1.223 7 I HN 0.572 nan 8.210 nan 0.000 0.435 8 G N 3.997 112.735 108.800 -0.104 0.000 2.531 8 G HA2 0.852 4.786 3.960 -0.043 0.000 0.313 8 G HA3 0.852 4.786 3.960 -0.043 0.000 0.313 8 G C -0.300 174.478 174.900 -0.203 0.000 1.238 8 G CA -0.357 44.750 45.100 0.011 0.000 0.994 8 G HN 1.346 nan 8.290 nan 0.000 0.493 9 G N -2.367 106.254 108.800 -0.299 0.000 2.359 9 G HA2 0.433 4.368 3.960 -0.043 0.000 0.314 9 G HA3 0.433 4.368 3.960 -0.043 0.000 0.314 9 G C 0.584 175.147 174.900 -0.562 0.000 1.364 9 G CA 0.878 45.632 45.100 -0.576 0.000 0.978 9 G HN 1.384 nan 8.290 nan 0.000 0.615 10 T N -2.494 111.825 114.554 -0.393 0.000 2.985 10 T HA 0.224 4.548 4.350 -0.043 0.000 0.266 10 T C 1.337 175.995 174.700 -0.070 0.000 1.076 10 T CA 1.583 63.591 62.100 -0.153 0.000 1.135 10 T CB -0.325 68.504 68.868 -0.065 0.000 0.890 10 T HN 1.633 nan 8.240 nan 0.000 0.480 11 F N 1.402 121.319 119.950 -0.054 0.000 2.983 11 F HA -0.110 4.399 4.527 -0.030 0.000 0.288 11 F C -0.002 175.794 175.800 -0.007 0.000 0.980 11 F CA 0.317 58.249 58.000 -0.113 0.000 0.965 11 F CB -2.024 36.858 39.000 -0.196 0.000 0.967 11 F HN 0.304 nan 8.300 nan 0.000 0.800 12 D N 1.250 121.726 120.400 0.127 0.000 2.502 12 D HA 0.299 4.914 4.640 -0.043 0.000 0.301 12 D C -2.450 173.910 176.300 0.099 0.000 1.202 12 D CA -1.780 52.335 54.000 0.191 0.000 0.878 12 D CB 1.152 42.048 40.800 0.160 0.000 1.062 12 D HN 0.051 nan 8.370 nan 0.000 0.499 13 P HA 0.495 nan 4.420 nan 0.000 0.286 13 P C -2.918 174.503 177.300 0.202 0.000 1.292 13 P CA -1.834 61.386 63.100 0.201 0.000 0.842 13 P CB 1.557 33.389 31.700 0.219 0.000 1.207 14 P HA 0.201 nan 4.420 nan 0.000 0.274 14 P C -0.820 176.580 177.300 0.167 0.000 1.237 14 P CA 0.548 63.758 63.100 0.185 0.000 0.793 14 P CB 0.282 31.983 31.700 0.001 0.000 0.977 15 H N -2.174 117.147 119.070 0.417 0.000 2.933 15 H HA 0.325 4.856 4.556 -0.043 0.000 0.310 15 H C 0.332 175.669 175.328 0.014 0.000 1.351 15 H CA -0.718 55.345 56.048 0.025 0.000 1.137 15 H CB -0.656 29.054 29.762 -0.087 0.000 1.853 15 H HN 0.059 nan 8.280 nan 0.000 0.539 16 Y N 0.674 121.158 120.300 0.308 0.000 2.256 16 Y HA -0.078 4.437 4.550 -0.057 0.000 0.288 16 Y C 2.692 178.764 175.900 0.286 0.000 1.155 16 Y CA 2.278 60.559 58.100 0.303 0.000 1.203 16 Y CB -0.846 37.858 38.460 0.408 0.000 0.980 16 Y HN 0.928 nan 8.280 nan 0.000 0.530 17 G N -1.435 107.524 108.800 0.266 0.000 2.442 17 G HA2 -0.277 3.658 3.960 -0.043 0.000 0.219 17 G HA3 -0.277 3.658 3.960 -0.043 0.000 0.219 17 G C 1.257 176.298 174.900 0.235 0.000 1.141 17 G CA 1.262 46.446 45.100 0.141 0.000 0.763 17 G HN 0.496 nan 8.290 nan 0.000 0.554 18 H N -0.044 119.225 119.070 0.332 0.000 2.299 18 H HA 0.097 4.625 4.556 -0.046 0.000 0.302 18 H C 2.671 178.195 175.328 0.327 0.000 1.078 18 H CA 1.100 57.310 56.048 0.270 0.000 1.323 18 H CB -0.086 29.852 29.762 0.294 0.000 1.381 18 H HN 0.224 nan 8.280 nan 0.000 0.498 19 L N -0.036 121.491 121.223 0.507 0.000 2.046 19 L HA -0.176 4.138 4.340 -0.043 0.000 0.208 19 L C 2.406 179.547 176.870 0.451 0.000 1.077 19 L CA 0.584 55.728 54.840 0.508 0.000 0.747 19 L CB -0.373 42.001 42.059 0.525 0.000 0.896 19 L HN 0.238 nan 8.230 nan 0.000 0.432 20 L N 0.408 121.881 121.223 0.417 0.000 1.989 20 L HA -0.233 4.081 4.340 -0.043 0.000 0.211 20 L C 2.394 179.433 176.870 0.281 0.000 1.071 20 L CA 1.860 56.907 54.840 0.344 0.000 0.749 20 L CB -0.459 41.815 42.059 0.358 0.000 0.890 20 L HN 0.079 nan 8.230 nan 0.000 0.431 21 I N -0.320 120.396 120.570 0.243 0.000 2.208 21 I HA -0.330 3.814 4.170 -0.043 0.000 0.245 21 I C 2.591 178.786 176.117 0.130 0.000 1.097 21 I CA 1.305 62.707 61.300 0.170 0.000 1.363 21 I CB -0.731 37.350 38.000 0.135 0.000 1.051 21 I HN 0.427 nan 8.210 nan 0.000 0.413 22 A N 0.645 123.518 122.820 0.090 0.000 1.902 22 A HA -0.243 4.051 4.320 -0.043 0.000 0.217 22 A C 2.206 179.915 177.584 0.209 0.000 1.181 22 A CA 1.933 53.938 52.037 -0.053 0.000 0.623 22 A CB -0.835 17.875 19.000 -0.484 0.000 0.818 22 A HN 0.504 nan 8.150 nan 0.000 0.443 23 N N -0.453 118.484 118.700 0.395 0.000 2.142 23 N HA -0.159 4.555 4.740 -0.043 0.000 0.186 23 N C 1.568 177.356 175.510 0.463 0.000 1.023 23 N CA 1.443 54.797 53.050 0.507 0.000 0.852 23 N CB -0.152 38.616 38.487 0.469 0.000 0.998 23 N HN 0.452 nan 8.380 nan 0.000 0.424 24 E N 0.606 120.997 120.200 0.319 0.000 2.051 24 E HA -0.107 4.217 4.350 -0.043 0.000 0.192 24 E C 2.194 178.928 176.600 0.223 0.000 0.991 24 E CA 0.740 57.292 56.400 0.253 0.000 0.799 24 E CB -0.353 29.454 29.700 0.179 0.000 0.748 24 E HN 0.226 nan 8.360 nan 0.000 0.449 25 V N 1.054 121.072 119.914 0.174 0.000 2.358 25 V HA -0.262 3.832 4.120 -0.043 0.000 0.246 25 V C 2.241 178.383 176.094 0.080 0.000 1.047 25 V CA 1.811 64.170 62.300 0.099 0.000 1.035 25 V CB -0.751 31.101 31.823 0.048 0.000 0.658 25 V HN 0.232 nan 8.190 nan 0.000 0.452 26 Y N 1.165 121.469 120.300 0.007 0.000 2.069 26 Y HA -0.374 4.162 4.550 -0.023 0.000 0.278 26 Y C 2.576 178.386 175.900 -0.149 0.000 1.175 26 Y CA 2.559 60.613 58.100 -0.077 0.000 1.134 26 Y CB -0.467 37.990 38.460 -0.006 0.000 0.965 26 Y HN 0.403 nan 8.280 nan 0.000 0.498 27 H N -0.789 118.398 119.070 0.196 0.000 2.307 27 H HA 0.004 4.531 4.556 -0.048 0.000 0.303 27 H C 2.370 177.682 175.328 -0.027 0.000 1.073 27 H CA 1.372 57.459 56.048 0.065 0.000 1.338 27 H CB -0.617 29.242 29.762 0.161 0.000 1.389 27 H HN 0.451 nan 8.280 nan 0.000 0.503 28 A N 0.807 123.709 122.820 0.137 0.000 1.917 28 A HA -0.164 4.130 4.320 -0.043 0.000 0.219 28 A C 1.980 179.557 177.584 -0.012 0.000 1.182 28 A CA 1.754 53.828 52.037 0.062 0.000 0.633 28 A CB -0.677 18.366 19.000 0.072 0.000 0.819 28 A HN 0.379 nan 8.150 nan 0.000 0.448 29 L N -2.047 119.130 121.223 -0.078 0.000 2.607 29 L HA 0.151 4.465 4.340 -0.043 0.000 0.228 29 L C 0.708 177.439 176.870 -0.231 0.000 1.123 29 L CA 0.473 55.226 54.840 -0.144 0.000 0.890 29 L CB -0.465 41.473 42.059 -0.201 0.000 1.103 29 L HN 0.608 nan 8.230 nan 0.000 0.468 30 N N 0.977 119.511 118.700 -0.278 0.000 2.756 30 N HA -0.179 4.535 4.740 -0.043 0.000 0.248 30 N C -0.431 174.789 175.510 -0.482 0.000 1.062 30 N CA 0.206 53.040 53.050 -0.361 0.000 0.696 30 N CB -1.269 37.089 38.487 -0.214 0.000 0.946 30 N HN 0.267 nan 8.380 nan 0.000 0.548 31 L N -0.114 120.715 121.223 -0.656 0.000 2.466 31 L HA 0.182 4.496 4.340 -0.043 0.000 0.257 31 L C 1.785 178.278 176.870 -0.627 0.000 1.189 31 L CA -0.048 54.443 54.840 -0.583 0.000 0.813 31 L CB 0.495 42.287 42.059 -0.445 0.000 1.118 31 L HN 0.380 nan 8.230 nan 0.000 0.471 32 E N -0.223 119.776 120.200 -0.336 0.000 2.307 32 E HA 0.100 4.425 4.350 -0.043 0.000 0.195 32 E C -0.266 176.357 176.600 0.038 0.000 0.975 32 E CA 0.401 56.680 56.400 -0.201 0.000 0.878 32 E CB 0.692 30.315 29.700 -0.129 0.000 0.845 32 E HN 0.639 nan 8.360 nan 0.000 0.488 33 E N -0.722 119.522 120.200 0.073 0.000 2.416 33 E HA 0.326 4.651 4.350 -0.043 0.000 0.280 33 E C -1.794 174.895 176.600 0.148 0.000 1.055 33 E CA -0.681 55.883 56.400 0.273 0.000 0.825 33 E CB 2.658 32.525 29.700 0.279 0.000 1.312 33 E HN -0.132 nan 8.360 nan 0.000 0.452 34 V N 1.317 121.406 119.914 0.292 0.000 2.588 34 V HA 0.460 4.554 4.120 -0.043 0.000 0.304 34 V C -1.213 175.034 176.094 0.255 0.000 1.042 34 V CA -0.825 61.515 62.300 0.067 0.000 0.877 34 V CB 1.168 32.911 31.823 -0.134 0.000 0.996 34 V HN 0.540 nan 8.190 nan 0.000 0.425 35 W N 3.297 124.548 121.300 -0.081 0.000 2.606 35 W HA 0.665 5.296 4.660 -0.048 0.000 0.332 35 W C -0.712 175.698 176.519 -0.182 0.000 1.052 35 W CA -1.817 55.526 57.345 -0.003 0.000 1.223 35 W CB 1.184 30.683 29.460 0.064 0.000 1.383 35 W HN 0.359 nan 8.180 nan 0.000 0.524 36 F N 3.916 123.898 119.950 0.054 0.000 2.371 36 F HA 0.281 4.797 4.527 -0.018 0.000 0.363 36 F C 0.185 175.975 175.800 -0.017 0.000 1.122 36 F CA -0.842 57.094 58.000 -0.107 0.000 1.129 36 F CB 0.607 39.297 39.000 -0.518 0.000 1.173 36 F HN -0.133 nan 8.300 nan 0.000 0.489 37 L N 7.591 128.957 121.223 0.238 0.000 2.288 37 L HA 0.527 4.841 4.340 -0.043 0.000 0.283 37 L C -2.528 174.528 176.870 0.309 0.000 1.072 37 L CA -2.467 52.510 54.840 0.227 0.000 0.862 37 L CB 0.211 42.394 42.059 0.207 0.000 1.245 37 L HN 0.220 nan 8.230 nan 0.000 0.432 38 P HA 0.115 nan 4.420 nan 0.000 0.267 38 P C -1.146 176.247 177.300 0.156 0.000 1.205 38 P CA 0.223 63.506 63.100 0.304 0.000 0.765 38 P CB 0.395 32.203 31.700 0.181 0.000 0.828 39 N N 1.709 120.472 118.700 0.106 0.000 2.443 39 N HA 0.282 4.996 4.740 -0.043 0.000 0.295 39 N C -0.201 175.323 175.510 0.024 0.000 1.076 39 N CA -0.802 52.273 53.050 0.040 0.000 0.919 39 N CB 0.791 39.278 38.487 -0.000 0.000 1.176 39 N HN 0.394 nan 8.380 nan 0.000 0.487 40 Q N 1.700 121.503 119.800 0.006 0.000 2.417 40 Q HA 0.245 4.560 4.340 -0.043 0.000 0.241 40 Q C -0.811 175.175 176.000 -0.024 0.000 1.008 40 Q CA -0.050 55.750 55.803 -0.006 0.000 0.901 40 Q CB 0.637 29.366 28.738 -0.016 0.000 1.259 40 Q HN 0.477 nan 8.270 nan 0.000 0.489 41 I N 6.043 126.596 120.570 -0.029 0.000 2.505 41 I HA 0.150 4.294 4.170 -0.043 0.000 0.287 41 I C -1.727 174.339 176.117 -0.085 0.000 1.104 41 I CA -1.754 59.513 61.300 -0.056 0.000 1.387 41 I CB 0.448 38.422 38.000 -0.043 0.000 1.404 41 I HN 0.644 nan 8.210 nan 0.000 0.528 42 P HA -0.038 nan 4.420 nan 0.000 0.267 42 P C -2.252 174.958 177.300 -0.149 0.000 1.195 42 P CA -0.801 62.223 63.100 -0.126 0.000 0.773 42 P CB -0.003 31.607 31.700 -0.150 0.000 0.837 43 P HA -0.236 nan 4.420 nan 0.000 0.216 43 P C 1.582 178.879 177.300 -0.005 0.000 1.167 43 P CA 1.965 65.062 63.100 -0.005 0.000 0.914 43 P CB -0.679 31.047 31.700 0.042 0.000 0.793 44 H N -0.979 118.079 119.070 -0.021 0.000 2.545 44 H HA 0.081 4.612 4.556 -0.042 0.000 0.282 44 H C 1.034 176.357 175.328 -0.008 0.000 1.020 44 H CA 0.964 57.004 56.048 -0.014 0.000 1.243 44 H CB -0.563 29.189 29.762 -0.017 0.000 1.377 44 H HN 0.201 nan 8.280 nan 0.000 0.581 45 K N 0.672 120.818 120.400 -0.423 0.000 2.358 45 K HA 0.119 4.413 4.320 -0.043 0.000 0.197 45 K C 0.237 176.765 176.600 -0.121 0.000 1.025 45 K CA -0.120 56.004 56.287 -0.273 0.000 1.104 45 K CB 0.713 33.012 32.500 -0.335 0.000 0.855 45 K HN 0.439 nan 8.250 nan 0.000 0.531 46 Q N 0.147 119.891 119.800 -0.092 0.000 2.260 46 Q HA 0.476 4.791 4.340 -0.043 0.000 0.238 46 Q C 0.187 176.173 176.000 -0.025 0.000 0.948 46 Q CA -0.528 55.246 55.803 -0.048 0.000 0.895 46 Q CB 1.634 30.348 28.738 -0.041 0.000 1.218 46 Q HN 0.167 nan 8.270 nan 0.000 0.470 47 G N -0.190 108.600 108.800 -0.017 0.000 2.328 47 G HA2 0.100 4.034 3.960 -0.043 0.000 0.295 47 G HA3 0.100 4.034 3.960 -0.043 0.000 0.295 47 G C -0.402 174.491 174.900 -0.010 0.000 1.413 47 G CA -0.917 44.178 45.100 -0.009 0.000 0.817 47 G HN 0.679 nan 8.290 nan 0.000 0.546 48 R N -0.513 119.982 120.500 -0.009 0.000 2.328 48 R HA 0.040 4.355 4.340 -0.043 0.000 0.207 48 R C 0.510 176.801 176.300 -0.015 0.000 1.056 48 R CA 1.138 57.230 56.100 -0.012 0.000 1.016 48 R CB -0.017 30.277 30.300 -0.011 0.000 0.872 48 R HN 0.288 nan 8.270 nan 0.000 0.471 49 N N 1.409 120.103 118.700 -0.010 0.000 2.205 49 N HA 0.116 4.831 4.740 -0.043 0.000 0.201 49 N C 0.832 176.336 175.510 -0.011 0.000 1.128 49 N CA -0.021 53.023 53.050 -0.010 0.000 0.867 49 N CB 0.506 38.995 38.487 0.004 0.000 0.996 49 N HN 0.380 nan 8.380 nan 0.000 0.503 50 I N -0.629 119.935 120.570 -0.009 0.000 3.211 50 I HA 0.249 4.394 4.170 -0.043 0.000 0.297 50 I C 0.106 176.204 176.117 -0.031 0.000 1.095 50 I CA -0.273 61.026 61.300 -0.001 0.000 1.239 50 I CB 0.418 38.420 38.000 0.002 0.000 1.455 50 I HN -0.273 nan 8.210 nan 0.000 0.630 51 T N 2.528 117.067 114.554 -0.025 0.000 2.910 51 T HA 0.254 4.579 4.350 -0.043 0.000 0.293 51 T C 0.277 174.963 174.700 -0.023 0.000 1.015 51 T CA -0.420 61.645 62.100 -0.057 0.000 1.094 51 T CB 0.866 69.711 68.868 -0.039 0.000 0.968 51 T HN 0.822 nan 8.240 nan 0.000 0.521 52 S N 1.421 117.106 115.700 -0.026 0.000 2.610 52 S HA 0.257 4.701 4.470 -0.043 0.000 0.273 52 S C 1.468 176.063 174.600 -0.007 0.000 1.274 52 S CA -0.937 57.254 58.200 -0.015 0.000 1.023 52 S CB 0.953 64.144 63.200 -0.015 0.000 0.962 52 S HN 0.356 nan 8.310 nan 0.000 0.523 53 V N 1.694 121.603 119.914 -0.008 0.000 2.392 53 V HA -0.190 3.904 4.120 -0.043 0.000 0.249 53 V C 2.759 178.841 176.094 -0.020 0.000 1.059 53 V CA 2.455 64.749 62.300 -0.009 0.000 1.051 53 V CB -1.150 30.666 31.823 -0.011 0.000 0.658 53 V HN 1.068 nan 8.190 nan 0.000 0.455 54 E N -0.152 120.038 120.200 -0.017 0.000 2.051 54 E HA -0.207 4.117 4.350 -0.043 0.000 0.192 54 E C 2.370 178.954 176.600 -0.026 0.000 0.991 54 E CA 1.645 58.033 56.400 -0.020 0.000 0.799 54 E CB -0.107 29.591 29.700 -0.003 0.000 0.748 54 E HN 0.594 nan 8.360 nan 0.000 0.449 55 S N 0.299 116.004 115.700 0.008 0.000 2.348 55 S HA -0.157 4.288 4.470 -0.043 0.000 0.221 55 S C 1.894 176.430 174.600 -0.105 0.000 1.033 55 S CA 1.267 59.485 58.200 0.030 0.000 1.010 55 S CB -0.264 62.994 63.200 0.097 0.000 0.891 55 S HN 0.262 nan 8.310 nan 0.000 0.442 56 R N 0.652 121.124 120.500 -0.046 0.000 2.096 56 R HA -0.069 4.245 4.340 -0.043 0.000 0.240 56 R C 2.268 178.506 176.300 -0.104 0.000 1.139 56 R CA 1.371 57.450 56.100 -0.034 0.000 0.952 56 R CB -0.581 29.737 30.300 0.029 0.000 0.854 56 R HN 0.364 nan 8.270 nan 0.000 0.436 57 L N 0.248 121.406 121.223 -0.108 0.000 2.131 57 L HA -0.189 4.125 4.340 -0.043 0.000 0.210 57 L C 2.614 179.358 176.870 -0.210 0.000 1.092 57 L CA 0.947 55.701 54.840 -0.144 0.000 0.759 57 L CB -0.338 41.658 42.059 -0.103 0.000 0.903 57 L HN 0.234 nan 8.230 nan 0.000 0.435 58 Q N -0.417 119.225 119.800 -0.263 0.000 2.187 58 Q HA -0.071 4.243 4.340 -0.043 0.000 0.199 58 Q C 2.211 177.919 176.000 -0.487 0.000 0.957 58 Q CA 1.337 56.921 55.803 -0.365 0.000 0.857 58 Q CB 0.026 28.508 28.738 -0.427 0.000 0.929 58 Q HN 0.527 nan 8.270 nan 0.000 0.453 59 M N -0.522 118.763 119.600 -0.525 0.000 2.254 59 M HA -0.145 4.309 4.480 -0.043 0.000 0.265 59 M C 1.921 178.051 176.300 -0.285 0.000 1.066 59 M CA 0.722 55.777 55.300 -0.409 0.000 1.123 59 M CB -0.169 32.271 32.600 -0.268 0.000 1.388 59 M HN 0.121 nan 8.290 nan 0.000 0.425 60 L N 0.703 121.749 121.223 -0.294 0.000 2.093 60 L HA -0.134 4.180 4.340 -0.043 0.000 0.208 60 L C 2.193 178.845 176.870 -0.363 0.000 1.085 60 L CA 1.932 56.541 54.840 -0.385 0.000 0.755 60 L CB -0.647 41.141 42.059 -0.452 0.000 0.904 60 L HN 0.192 nan 8.230 nan 0.000 0.435 61 E N -0.315 119.714 120.200 -0.286 0.000 2.031 61 E HA -0.204 4.120 4.350 -0.043 0.000 0.193 61 E C 2.153 178.637 176.600 -0.194 0.000 0.994 61 E CA 1.793 58.058 56.400 -0.225 0.000 0.800 61 E CB -0.449 29.139 29.700 -0.186 0.000 0.752 61 E HN 0.530 nan 8.360 nan 0.000 0.447 62 L N -0.050 121.057 121.223 -0.194 0.000 2.046 62 L HA -0.148 4.166 4.340 -0.043 0.000 0.208 62 L C 2.517 179.310 176.870 -0.128 0.000 1.077 62 L CA 1.207 55.964 54.840 -0.139 0.000 0.747 62 L CB -0.581 41.399 42.059 -0.131 0.000 0.896 62 L HN 0.228 nan 8.230 nan 0.000 0.432 63 A N -0.351 122.364 122.820 -0.174 0.000 2.015 63 A HA -0.160 4.134 4.320 -0.043 0.000 0.219 63 A C 2.197 179.692 177.584 -0.149 0.000 1.163 63 A CA 2.062 54.000 52.037 -0.164 0.000 0.646 63 A CB -0.621 18.249 19.000 -0.217 0.000 0.806 63 A HN 0.523 nan 8.150 nan 0.000 0.448 64 T N -2.389 112.040 114.554 -0.207 0.000 3.044 64 T HA 0.135 4.459 4.350 -0.043 0.000 0.260 64 T C 1.275 175.921 174.700 -0.091 0.000 1.019 64 T CA 0.573 62.590 62.100 -0.137 0.000 0.921 64 T CB -0.078 68.615 68.868 -0.292 0.000 1.053 64 T HN 0.711 nan 8.240 nan 0.000 0.533 65 E N 2.127 122.265 120.200 -0.103 0.000 2.160 65 E HA -0.086 4.238 4.350 -0.043 0.000 0.195 65 E C 2.230 178.782 176.600 -0.080 0.000 0.991 65 E CA 1.184 57.533 56.400 -0.086 0.000 0.810 65 E CB -0.556 29.097 29.700 -0.078 0.000 0.742 65 E HN 0.569 nan 8.360 nan 0.000 0.466 66 A N 1.614 124.391 122.820 -0.072 0.000 1.930 66 A HA -0.093 4.202 4.320 -0.043 0.000 0.217 66 A C 1.200 178.700 177.584 -0.141 0.000 1.175 66 A CA 0.693 52.684 52.037 -0.077 0.000 0.627 66 A CB -0.118 18.858 19.000 -0.039 0.000 0.815 66 A HN 0.117 nan 8.150 nan 0.000 0.443 67 E N 0.385 120.463 120.200 -0.205 0.000 2.129 67 E HA 0.081 4.405 4.350 -0.043 0.000 0.283 67 E C 0.482 176.896 176.600 -0.310 0.000 1.080 67 E CA -0.099 56.055 56.400 -0.411 0.000 0.867 67 E CB 1.147 30.265 29.700 -0.969 0.000 1.056 67 E HN 0.652 nan 8.360 nan 0.000 0.404 68 E N 3.086 123.095 120.200 -0.318 0.000 2.153 68 E HA -0.191 4.134 4.350 -0.043 0.000 0.194 68 E C 0.528 176.941 176.600 -0.312 0.000 0.988 68 E CA 0.870 57.081 56.400 -0.316 0.000 0.811 68 E CB 0.240 29.695 29.700 -0.410 0.000 0.746 68 E HN 0.454 nan 8.360 nan 0.000 0.466 69 H N -0.858 118.132 119.070 -0.133 0.000 2.538 69 H HA 0.097 4.633 4.556 -0.033 0.000 0.286 69 H C -0.590 174.943 175.328 0.341 0.000 1.035 69 H CA 0.186 56.254 56.048 0.034 0.000 1.169 69 H CB -0.005 29.712 29.762 -0.074 0.000 1.417 69 H HN 0.033 nan 8.280 nan 0.000 0.567 70 F N 0.770 120.812 119.950 0.154 0.000 2.458 70 F HA 0.398 4.907 4.527 -0.029 0.000 0.336 70 F C 0.479 176.388 175.800 0.181 0.000 1.114 70 F CA -1.360 56.796 58.000 0.259 0.000 0.987 70 F CB 1.764 40.889 39.000 0.209 0.000 1.130 70 F HN -0.250 nan 8.300 nan 0.000 0.458 71 S N 3.391 119.361 115.700 0.450 0.000 2.599 71 S HA 0.698 5.142 4.470 -0.043 0.000 0.287 71 S C -0.615 174.021 174.600 0.059 0.000 1.105 71 S CA -0.752 57.527 58.200 0.133 0.000 0.899 71 S CB 2.370 65.539 63.200 -0.052 0.000 1.100 71 S HN 0.347 nan 8.310 nan 0.000 0.482 72 I N 1.369 121.872 120.570 -0.113 0.000 2.336 72 I HA 0.333 4.477 4.170 -0.043 0.000 0.292 72 I C -0.377 175.612 176.117 -0.214 0.000 0.991 72 I CA -0.449 60.774 61.300 -0.128 0.000 1.227 72 I CB 1.063 38.962 38.000 -0.169 0.000 1.366 72 I HN 0.558 nan 8.210 nan 0.000 0.466 73 C N 7.685 126.895 119.300 -0.150 0.000 2.251 73 C HA 0.423 4.857 4.460 -0.043 0.000 0.323 73 C C 1.142 176.096 174.990 -0.059 0.000 1.241 73 C CA -0.532 58.373 59.018 -0.188 0.000 1.601 73 C CB -0.541 27.147 27.740 -0.087 0.000 2.251 73 C HN 0.845 nan 8.230 nan 0.000 0.488 74 L N 4.686 125.867 121.223 -0.070 0.000 2.629 74 L HA 0.136 4.450 4.340 -0.043 0.000 0.230 74 L C 2.107 178.976 176.870 -0.003 0.000 1.151 74 L CA 0.134 54.956 54.840 -0.030 0.000 0.924 74 L CB -0.407 41.626 42.059 -0.044 0.000 1.137 74 L HN 0.712 nan 8.230 nan 0.000 0.457 75 E N 0.866 121.075 120.200 0.016 0.000 2.085 75 E HA -0.282 4.042 4.350 -0.043 0.000 0.194 75 E C 1.848 178.463 176.600 0.026 0.000 0.994 75 E CA 1.424 57.845 56.400 0.035 0.000 0.801 75 E CB 0.217 29.963 29.700 0.076 0.000 0.743 75 E HN 0.574 nan 8.360 nan 0.000 0.453 76 E N -0.176 120.045 120.200 0.036 0.000 2.122 76 E HA -0.104 4.220 4.350 -0.043 0.000 0.190 76 E C 2.046 178.655 176.600 0.014 0.000 0.977 76 E CA 0.109 56.525 56.400 0.026 0.000 0.820 76 E CB 0.068 29.795 29.700 0.045 0.000 0.770 76 E HN 0.019 nan 8.360 nan 0.000 0.462 77 L N 0.553 121.787 121.223 0.019 0.000 2.141 77 L HA -0.060 4.254 4.340 -0.043 0.000 0.209 77 L C 2.290 179.159 176.870 -0.003 0.000 1.094 77 L CA 1.470 56.315 54.840 0.009 0.000 0.763 77 L CB -0.535 41.532 42.059 0.013 0.000 0.908 77 L HN 0.046 nan 8.230 nan 0.000 0.437 78 S N -0.713 114.985 115.700 -0.003 0.000 2.402 78 S HA -0.044 4.400 4.470 -0.043 0.000 0.229 78 S C 0.913 175.507 174.600 -0.011 0.000 1.021 78 S CA 0.210 58.405 58.200 -0.009 0.000 0.974 78 S CB -0.197 62.998 63.200 -0.008 0.000 0.800 78 S HN 0.263 nan 8.310 nan 0.000 0.484 79 R N 2.334 122.828 120.500 -0.010 0.000 2.309 79 R HA 0.160 4.475 4.340 -0.043 0.000 0.331 79 R C 0.597 176.885 176.300 -0.021 0.000 1.116 79 R CA -0.077 56.014 56.100 -0.016 0.000 0.970 79 R CB 0.114 30.404 30.300 -0.017 0.000 1.024 79 R HN 0.152 nan 8.270 nan 0.000 0.472 80 K N 0.933 121.320 120.400 -0.020 0.000 2.589 80 K HA -0.069 4.225 4.320 -0.043 0.000 0.195 80 K C 0.370 176.952 176.600 -0.030 0.000 1.042 80 K CA 0.651 56.924 56.287 -0.023 0.000 0.940 80 K CB -0.005 32.483 32.500 -0.020 0.000 0.776 80 K HN 0.706 nan 8.250 nan 0.000 0.487 81 G N 0.627 109.406 108.800 -0.035 0.000 2.495 81 G HA2 0.465 4.400 3.960 -0.043 0.000 0.318 81 G HA3 0.465 4.400 3.960 -0.043 0.000 0.318 81 G C -2.811 172.049 174.900 -0.066 0.000 1.257 81 G CA -1.482 43.589 45.100 -0.048 0.000 0.962 81 G HN -0.036 nan 8.290 nan 0.000 0.483 82 P HA 0.348 nan 4.420 nan 0.000 0.268 82 P C -0.389 176.805 177.300 -0.177 0.000 1.204 82 P CA 0.195 63.220 63.100 -0.124 0.000 0.768 82 P CB 1.156 32.775 31.700 -0.135 0.000 0.842 83 S N 1.221 116.812 115.700 -0.182 0.000 2.588 83 S HA 0.449 4.893 4.470 -0.043 0.000 0.275 83 S C -0.968 173.511 174.600 -0.202 0.000 1.130 83 S CA -0.495 57.582 58.200 -0.205 0.000 0.855 83 S CB 0.519 63.670 63.200 -0.080 0.000 1.116 83 S HN 0.195 nan 8.310 nan 0.000 0.472 84 Y N 1.152 121.406 120.300 -0.077 0.000 2.330 84 Y HA 0.128 4.652 4.550 -0.043 0.000 0.341 84 Y C 2.311 178.207 175.900 -0.007 0.000 1.278 84 Y CA 0.169 58.235 58.100 -0.055 0.000 1.453 84 Y CB 0.149 38.604 38.460 -0.009 0.000 1.342 84 Y HN 0.688 nan 8.280 nan 0.000 0.590 85 T N 0.642 115.295 114.554 0.165 0.000 2.788 85 T HA -0.247 4.077 4.350 -0.043 0.000 0.268 85 T C 1.604 176.340 174.700 0.060 0.000 1.044 85 T CA 1.623 63.750 62.100 0.044 0.000 1.139 85 T CB -0.531 68.309 68.868 -0.048 0.000 0.867 85 T HN 0.726 nan 8.240 nan 0.000 0.454 86 Y N 2.427 122.795 120.300 0.113 0.000 2.165 86 Y HA -0.184 4.341 4.550 -0.042 0.000 0.286 86 Y C 2.006 177.954 175.900 0.081 0.000 1.155 86 Y CA 1.424 59.579 58.100 0.092 0.000 1.164 86 Y CB -0.411 38.136 38.460 0.146 0.000 0.978 86 Y HN 0.168 nan 8.280 nan 0.000 0.513 87 D N -0.801 119.584 120.400 -0.025 0.000 2.117 87 D HA -0.137 4.477 4.640 -0.043 0.000 0.198 87 D C 2.053 178.263 176.300 -0.151 0.000 0.982 87 D CA 1.898 55.823 54.000 -0.124 0.000 0.828 87 D CB -0.349 40.508 40.800 0.095 0.000 0.967 87 D HN 0.393 nan 8.370 nan 0.000 0.464 88 T N 1.464 115.968 114.554 -0.084 0.000 2.652 88 T HA -0.148 4.176 4.350 -0.043 0.000 0.267 88 T C 1.946 176.557 174.700 -0.148 0.000 1.039 88 T CA 1.059 63.112 62.100 -0.078 0.000 1.153 88 T CB -0.080 68.770 68.868 -0.030 0.000 0.863 88 T HN 0.047 nan 8.240 nan 0.000 0.428 89 M N 0.606 120.074 119.600 -0.220 0.000 2.213 89 M HA 0.094 4.549 4.480 -0.043 0.000 0.263 89 M C 2.227 178.362 176.300 -0.275 0.000 1.062 89 M CA 0.811 55.934 55.300 -0.294 0.000 1.105 89 M CB -1.463 30.943 32.600 -0.323 0.000 1.385 89 M HN 0.192 nan 8.290 nan 0.000 0.417 90 L N 0.882 121.894 121.223 -0.352 0.000 2.027 90 L HA -0.178 4.136 4.340 -0.043 0.000 0.206 90 L C 2.399 179.178 176.870 -0.152 0.000 1.074 90 L CA 1.875 56.524 54.840 -0.319 0.000 0.745 90 L CB -0.800 40.950 42.059 -0.515 0.000 0.898 90 L HN 0.251 nan 8.230 nan 0.000 0.433 91 Q N -0.195 119.527 119.800 -0.130 0.000 2.061 91 Q HA -0.194 4.121 4.340 -0.043 0.000 0.204 91 Q C 2.414 178.408 176.000 -0.009 0.000 0.984 91 Q CA 2.012 57.781 55.803 -0.058 0.000 0.846 91 Q CB -0.796 27.916 28.738 -0.044 0.000 0.902 91 Q HN 0.537 nan 8.270 nan 0.000 0.421 92 L N 0.292 121.505 121.223 -0.016 0.000 2.079 92 L HA -0.187 4.127 4.340 -0.043 0.000 0.210 92 L C 2.439 179.465 176.870 0.260 0.000 1.081 92 L CA 1.402 56.308 54.840 0.110 0.000 0.752 92 L CB -0.664 41.263 42.059 -0.221 0.000 0.896 92 L HN 0.241 nan 8.230 nan 0.000 0.433 93 T N -0.430 114.195 114.554 0.119 0.000 2.746 93 T HA -0.180 4.144 4.350 -0.043 0.000 0.267 93 T C 1.915 176.705 174.700 0.149 0.000 1.039 93 T CA 1.283 63.506 62.100 0.205 0.000 1.142 93 T CB 0.002 68.919 68.868 0.082 0.000 0.866 93 T HN 0.303 nan 8.240 nan 0.000 0.444 94 K N 0.779 121.217 120.400 0.064 0.000 2.025 94 K HA -0.041 4.253 4.320 -0.043 0.000 0.207 94 K C 2.379 178.979 176.600 -0.001 0.000 1.049 94 K CA 1.084 57.387 56.287 0.026 0.000 0.933 94 K CB -0.116 32.382 32.500 -0.005 0.000 0.714 94 K HN 0.181 nan 8.250 nan 0.000 0.438 95 K N 0.144 120.516 120.400 -0.047 0.000 2.211 95 K HA -0.102 4.192 4.320 -0.043 0.000 0.203 95 K C -0.124 176.233 176.600 -0.405 0.000 1.050 95 K CA 1.107 57.234 56.287 -0.267 0.000 0.945 95 K CB 0.243 32.501 32.500 -0.405 0.000 0.732 95 K HN 0.117 nan 8.250 nan 0.000 0.451 96 Y N -0.445 119.979 120.300 0.206 0.000 2.584 96 Y HA 0.266 4.792 4.550 -0.040 0.000 0.358 96 Y C -2.178 173.806 175.900 0.140 0.000 1.028 96 Y CA -2.227 55.994 58.100 0.203 0.000 1.148 96 Y CB 1.428 40.080 38.460 0.321 0.000 1.126 96 Y HN 0.087 nan 8.280 nan 0.000 0.658 97 P HA -0.190 nan 4.420 nan 0.000 0.219 97 P C 1.022 178.370 177.300 0.079 0.000 1.146 97 P CA 1.756 64.924 63.100 0.112 0.000 0.808 97 P CB 0.321 32.062 31.700 0.069 0.000 0.779 98 D N -1.432 119.015 120.400 0.078 0.000 2.347 98 D HA -0.020 4.594 4.640 -0.043 0.000 0.213 98 D C 0.432 176.702 176.300 -0.049 0.000 0.985 98 D CA 0.371 54.386 54.000 0.024 0.000 0.879 98 D CB -0.319 40.505 40.800 0.038 0.000 0.919 98 D HN 0.031 nan 8.370 nan 0.000 0.526 99 V N 1.009 120.862 119.914 -0.102 0.000 2.509 99 V HA 0.125 4.219 4.120 -0.043 0.000 0.284 99 V C 0.256 176.122 176.094 -0.380 0.000 1.047 99 V CA -0.680 61.397 62.300 -0.372 0.000 0.952 99 V CB 1.542 32.871 31.823 -0.824 0.000 0.988 99 V HN 0.090 nan 8.190 nan 0.000 0.469 100 Q N 3.913 123.496 119.800 -0.360 0.000 2.509 100 Q HA 0.384 4.699 4.340 -0.043 0.000 0.236 100 Q C -1.247 174.583 176.000 -0.283 0.000 1.073 100 Q CA -0.459 55.204 55.803 -0.232 0.000 0.867 100 Q CB 0.365 29.034 28.738 -0.116 0.000 1.181 100 Q HN 0.649 nan 8.270 nan 0.000 0.526 101 F N 2.518 122.377 119.950 -0.153 0.000 2.495 101 F HA 0.142 4.642 4.527 -0.046 0.000 0.365 101 F C 0.146 175.823 175.800 -0.205 0.000 1.090 101 F CA -0.044 57.876 58.000 -0.134 0.000 1.235 101 F CB 0.599 39.528 39.000 -0.118 0.000 1.119 101 F HN 0.533 nan 8.300 nan 0.000 0.562 102 H N 3.502 122.606 119.070 0.057 0.000 2.638 102 H HA 0.220 4.751 4.556 -0.041 0.000 0.303 102 H C -0.921 174.439 175.328 0.054 0.000 1.034 102 H CA -0.860 55.200 56.048 0.020 0.000 1.225 102 H CB 0.519 30.263 29.762 -0.030 0.000 1.394 102 H HN 0.434 nan 8.280 nan 0.000 0.477 103 F N 4.053 123.940 119.950 -0.106 0.000 2.421 103 F HA 0.320 4.823 4.527 -0.040 0.000 0.358 103 F C -0.254 175.542 175.800 -0.006 0.000 1.115 103 F CA -0.785 57.135 58.000 -0.133 0.000 1.160 103 F CB 0.149 38.894 39.000 -0.426 0.000 1.123 103 F HN 0.433 nan 8.300 nan 0.000 0.508 104 I N 8.175 128.587 120.570 -0.263 0.000 2.371 104 I HA 0.308 4.452 4.170 -0.043 0.000 0.290 104 I C 0.021 176.062 176.117 -0.127 0.000 1.028 104 I CA -0.319 60.907 61.300 -0.123 0.000 1.345 104 I CB 0.494 38.417 38.000 -0.127 0.000 1.407 104 I HN 0.485 nan 8.210 nan 0.000 0.501 105 I N 2.064 122.683 120.570 0.081 0.000 3.145 105 I HA 0.823 4.967 4.170 -0.043 0.000 0.313 105 I C 0.247 176.437 176.117 0.120 0.000 1.122 105 I CA -1.063 60.324 61.300 0.145 0.000 0.987 105 I CB 1.817 39.991 38.000 0.290 0.000 1.236 105 I HN 0.490 nan 8.210 nan 0.000 0.453 106 G N 0.815 109.693 108.800 0.131 0.000 2.467 106 G HA2 0.400 4.334 3.960 -0.043 0.000 0.257 106 G HA3 0.400 4.334 3.960 -0.043 0.000 0.257 106 G C 0.840 175.794 174.900 0.090 0.000 1.227 106 G CA -0.087 45.076 45.100 0.105 0.000 0.835 106 G HN 1.072 nan 8.290 nan 0.000 0.556 107 G N 0.830 109.669 108.800 0.065 0.000 2.476 107 G HA2 -0.230 3.704 3.960 -0.043 0.000 0.218 107 G HA3 -0.230 3.704 3.960 -0.043 0.000 0.218 107 G C 1.223 176.136 174.900 0.021 0.000 1.164 107 G CA 1.218 46.341 45.100 0.039 0.000 0.768 107 G HN 0.590 nan 8.290 nan 0.000 0.560 108 D N 0.022 120.444 120.400 0.037 0.000 2.309 108 D HA -0.081 4.534 4.640 -0.043 0.000 0.212 108 D C 2.234 178.586 176.300 0.086 0.000 0.968 108 D CA 0.819 54.840 54.000 0.036 0.000 0.882 108 D CB -0.092 40.750 40.800 0.070 0.000 0.918 108 D HN 0.364 nan 8.370 nan 0.000 0.503 109 M N 0.339 120.031 119.600 0.154 0.000 2.394 109 M HA -0.060 4.394 4.480 -0.043 0.000 0.264 109 M C 1.577 177.914 176.300 0.063 0.000 1.073 109 M CA 0.792 56.256 55.300 0.272 0.000 1.111 109 M CB -0.020 32.749 32.600 0.282 0.000 1.401 109 M HN -0.238 nan 8.290 nan 0.000 0.448 110 V N 0.530 120.412 119.914 -0.054 0.000 2.828 110 V HA -0.205 3.890 4.120 -0.043 0.000 0.260 110 V C 2.192 178.186 176.094 -0.167 0.000 1.101 110 V CA 1.838 64.049 62.300 -0.149 0.000 1.123 110 V CB -1.142 30.627 31.823 -0.090 0.000 0.704 110 V HN 0.515 nan 8.190 nan 0.000 0.493 111 E N -0.355 119.699 120.200 -0.243 0.000 2.299 111 E HA -0.086 4.238 4.350 -0.043 0.000 0.193 111 E C 1.536 177.909 176.600 -0.379 0.000 0.998 111 E CA 0.966 57.143 56.400 -0.373 0.000 0.851 111 E CB -0.092 29.263 29.700 -0.575 0.000 0.795 111 E HN 0.756 nan 8.360 nan 0.000 0.492 112 Y N -1.038 119.271 120.300 0.015 0.000 2.458 112 Y HA 0.182 4.706 4.550 -0.043 0.000 0.256 112 Y C 1.352 177.265 175.900 0.020 0.000 1.159 112 Y CA -0.277 57.878 58.100 0.092 0.000 1.261 112 Y CB 0.106 38.694 38.460 0.214 0.000 1.119 112 Y HN 0.006 nan 8.280 nan 0.000 0.524 113 L N 1.745 122.846 121.223 -0.203 0.000 2.079 113 L HA -0.131 4.184 4.340 -0.043 0.000 0.210 113 L C -0.299 176.424 176.870 -0.246 0.000 1.081 113 L CA 1.838 56.263 54.840 -0.692 0.000 0.752 113 L CB -1.589 39.940 42.059 -0.883 0.000 0.896 113 L HN 0.081 nan 8.230 nan 0.000 0.433 114 P HA -0.180 nan 4.420 nan 0.000 0.225 114 P C 0.740 178.128 177.300 0.146 0.000 1.148 114 P CA 1.202 64.404 63.100 0.170 0.000 0.779 114 P CB 0.050 31.858 31.700 0.180 0.000 0.780 115 K N -1.394 119.135 120.400 0.216 0.000 2.410 115 K HA 0.082 4.376 4.320 -0.043 0.000 0.200 115 K C 0.017 176.827 176.600 0.350 0.000 1.023 115 K CA -0.255 56.180 56.287 0.248 0.000 1.149 115 K CB -0.208 32.446 32.500 0.256 0.000 0.859 115 K HN 0.171 nan 8.250 nan 0.000 0.514 116 W N 1.021 122.334 121.300 0.020 0.000 2.315 116 W HA 0.106 4.739 4.660 -0.045 0.000 0.316 116 W C 0.536 177.040 176.519 -0.024 0.000 1.211 116 W CA -1.386 55.976 57.345 0.028 0.000 1.201 116 W CB -0.137 29.327 29.460 0.007 0.000 1.184 116 W HN 0.042 nan 8.180 nan 0.000 0.544 117 Y N 5.483 125.761 120.300 -0.036 0.000 2.802 117 Y HA -0.150 4.374 4.550 -0.043 0.000 0.333 117 Y C 1.257 177.038 175.900 -0.197 0.000 1.244 117 Y CA 0.911 58.848 58.100 -0.273 0.000 1.558 117 Y CB -0.038 37.930 38.460 -0.819 0.000 1.233 117 Y HN 0.611 nan 8.280 nan 0.000 0.547 118 N N 4.148 122.366 118.700 -0.804 0.000 2.714 118 N HA -0.296 4.419 4.740 -0.043 0.000 0.250 118 N C 1.010 176.312 175.510 -0.347 0.000 1.117 118 N CA 1.022 53.616 53.050 -0.760 0.000 0.719 118 N CB -1.026 36.683 38.487 -1.297 0.000 1.081 118 N HN 0.832 nan 8.380 nan 0.000 0.557 119 I N 1.133 121.619 120.570 -0.140 0.000 2.185 119 I HA -0.260 3.884 4.170 -0.043 0.000 0.246 119 I C 2.051 178.103 176.117 -0.109 0.000 1.088 119 I CA 1.898 63.161 61.300 -0.061 0.000 1.347 119 I CB -0.012 37.917 38.000 -0.119 0.000 1.041 119 I HN 0.157 nan 8.210 nan 0.000 0.415 120 E N 0.710 120.839 120.200 -0.118 0.000 2.058 120 E HA -0.197 4.128 4.350 -0.043 0.000 0.194 120 E C 2.239 178.806 176.600 -0.055 0.000 0.997 120 E CA 1.630 57.988 56.400 -0.070 0.000 0.801 120 E CB -0.623 29.040 29.700 -0.062 0.000 0.746 120 E HN 0.650 nan 8.360 nan 0.000 0.450 121 A N 0.762 123.510 122.820 -0.121 0.000 2.016 121 A HA -0.072 4.222 4.320 -0.043 0.000 0.217 121 A C 2.162 179.823 177.584 0.128 0.000 1.162 121 A CA 0.685 52.691 52.037 -0.051 0.000 0.662 121 A CB -0.328 18.537 19.000 -0.225 0.000 0.812 121 A HN 0.220 nan 8.150 nan 0.000 0.450 122 L N -0.122 121.190 121.223 0.149 0.000 2.056 122 L HA -0.040 4.275 4.340 -0.043 0.000 0.207 122 L C 2.130 179.107 176.870 0.178 0.000 1.078 122 L CA 1.577 56.588 54.840 0.285 0.000 0.749 122 L CB -0.578 41.677 42.059 0.327 0.000 0.901 122 L HN 0.377 nan 8.230 nan 0.000 0.433 123 L N -0.537 120.779 121.223 0.155 0.000 2.127 123 L HA -0.231 4.083 4.340 -0.043 0.000 0.211 123 L C 1.665 178.587 176.870 0.086 0.000 1.089 123 L CA 1.485 56.412 54.840 0.145 0.000 0.757 123 L CB -0.656 41.426 42.059 0.037 0.000 0.899 123 L HN 0.291 nan 8.230 nan 0.000 0.434 124 D N -1.026 119.417 120.400 0.071 0.000 2.355 124 D HA -0.056 4.558 4.640 -0.043 0.000 0.218 124 D C 1.771 178.102 176.300 0.052 0.000 1.004 124 D CA 0.343 54.376 54.000 0.054 0.000 0.880 124 D CB 0.359 41.190 40.800 0.051 0.000 0.911 124 D HN 0.069 nan 8.370 nan 0.000 0.528 125 L N -0.251 121.008 121.223 0.060 0.000 2.408 125 L HA 0.211 4.525 4.340 -0.043 0.000 0.215 125 L C 0.426 177.292 176.870 -0.006 0.000 1.081 125 L CA 0.453 55.315 54.840 0.036 0.000 0.840 125 L CB 0.433 42.515 42.059 0.038 0.000 1.002 125 L HN -0.052 nan 8.230 nan 0.000 0.468 126 V N -5.854 114.026 119.914 -0.057 0.000 3.202 126 V HA 0.597 4.691 4.120 -0.043 0.000 0.306 126 V C -0.555 175.445 176.094 -0.156 0.000 1.283 126 V CA -0.594 61.627 62.300 -0.132 0.000 1.065 126 V CB 1.626 33.295 31.823 -0.257 0.000 1.079 126 V HN -0.119 nan 8.190 nan 0.000 0.448 127 T N 2.426 116.847 114.554 -0.222 0.000 2.788 127 T HA 0.637 4.961 4.350 -0.043 0.000 0.296 127 T C -0.697 173.952 174.700 -0.085 0.000 1.009 127 T CA 0.193 62.199 62.100 -0.156 0.000 0.949 127 T CB 0.241 68.904 68.868 -0.341 0.000 0.946 127 T HN 0.465 nan 8.240 nan 0.000 0.453 128 F N 2.372 122.336 119.950 0.022 0.000 2.429 128 F HA 0.433 4.935 4.527 -0.042 0.000 0.348 128 F C 0.459 176.308 175.800 0.081 0.000 1.109 128 F CA -0.414 57.633 58.000 0.078 0.000 1.232 128 F CB 0.851 39.849 39.000 -0.003 0.000 1.157 128 F HN 0.164 nan 8.300 nan 0.000 0.564 129 V N 2.457 122.541 119.914 0.283 0.000 2.444 129 V HA 0.643 4.737 4.120 -0.043 0.000 0.294 129 V C 0.140 176.336 176.094 0.170 0.000 1.022 129 V CA -0.840 61.574 62.300 0.191 0.000 0.850 129 V CB 1.477 33.389 31.823 0.147 0.000 0.992 129 V HN 0.888 nan 8.190 nan 0.000 0.426 130 G N 3.114 111.993 108.800 0.132 0.000 2.379 130 G HA2 0.593 4.527 3.960 -0.043 0.000 0.327 130 G HA3 0.593 4.527 3.960 -0.043 0.000 0.327 130 G C -0.922 174.031 174.900 0.088 0.000 1.145 130 G CA -0.502 44.660 45.100 0.103 0.000 0.905 130 G HN 0.518 nan 8.290 nan 0.000 0.466 131 V N 1.320 121.284 119.914 0.083 0.000 2.465 131 V HA 0.700 4.794 4.120 -0.043 0.000 0.279 131 V C 0.523 176.662 176.094 0.075 0.000 1.045 131 V CA -0.125 62.223 62.300 0.081 0.000 0.938 131 V CB 0.892 32.764 31.823 0.082 0.000 0.986 131 V HN 1.088 nan 8.190 nan 0.000 0.467 132 A N 5.430 128.300 122.820 0.083 0.000 2.498 132 A HA 0.766 5.060 4.320 -0.043 0.000 0.298 132 A C -0.262 177.388 177.584 0.111 0.000 1.075 132 A CA -0.960 51.128 52.037 0.085 0.000 0.714 132 A CB 1.328 20.391 19.000 0.105 0.000 1.299 132 A HN 0.765 nan 8.150 nan 0.000 0.407 133 R N 0.639 121.207 120.500 0.114 0.000 2.734 133 R HA 0.258 4.572 4.340 -0.043 0.000 0.266 133 R C -2.384 174.054 176.300 0.231 0.000 1.044 133 R CA -1.019 55.175 56.100 0.158 0.000 1.128 133 R CB -0.157 30.231 30.300 0.147 0.000 1.010 133 R HN 0.411 nan 8.270 nan 0.000 0.461 134 P HA -0.052 nan 4.420 nan 0.000 0.266 134 P C 0.402 177.757 177.300 0.092 0.000 1.195 134 P CA 0.942 64.108 63.100 0.109 0.000 0.768 134 P CB 0.565 32.306 31.700 0.069 0.000 0.838 135 G N 0.246 109.035 108.800 -0.018 0.000 2.176 135 G HA2 -0.237 3.697 3.960 -0.043 0.000 0.253 135 G HA3 -0.237 3.697 3.960 -0.043 0.000 0.253 135 G C -0.439 174.192 174.900 -0.449 0.000 0.979 135 G CA -0.244 44.725 45.100 -0.219 0.000 0.641 135 G HN 0.458 nan 8.290 nan 0.000 0.530 136 Y N -0.426 119.883 120.300 0.014 0.000 2.536 136 Y HA 0.742 5.266 4.550 -0.043 0.000 0.347 136 Y C 0.261 176.170 175.900 0.015 0.000 1.000 136 Y CA -0.945 57.163 58.100 0.013 0.000 1.051 136 Y CB 2.126 40.594 38.460 0.014 0.000 1.259 136 Y HN 0.142 nan 8.280 nan 0.000 0.468 137 K N 2.132 122.635 120.400 0.172 0.000 2.464 137 K HA 0.489 4.784 4.320 -0.043 0.000 0.253 137 K C -1.768 174.887 176.600 0.091 0.000 0.933 137 K CA -0.734 55.614 56.287 0.102 0.000 0.801 137 K CB 1.230 33.764 32.500 0.056 0.000 1.271 137 K HN 0.519 nan 8.250 nan 0.000 0.430 138 L N 3.666 124.928 121.223 0.066 0.000 2.410 138 L HA 0.253 4.567 4.340 -0.043 0.000 0.273 138 L C 0.505 177.390 176.870 0.026 0.000 1.152 138 L CA 0.279 55.143 54.840 0.041 0.000 0.855 138 L CB 0.364 42.443 42.059 0.032 0.000 1.129 138 L HN 0.619 nan 8.230 nan 0.000 0.463 139 R N 2.820 123.327 120.500 0.010 0.000 2.287 139 R HA 0.402 4.716 4.340 -0.043 0.000 0.316 139 R C -0.723 175.559 176.300 -0.031 0.000 1.050 139 R CA -0.029 56.068 56.100 -0.005 0.000 0.983 139 R CB 0.832 31.130 30.300 -0.003 0.000 1.140 139 R HN 0.795 nan 8.270 nan 0.000 0.528 140 T N 2.651 117.184 114.554 -0.035 0.000 2.883 140 T HA 0.488 4.812 4.350 -0.043 0.000 0.301 140 T C -1.823 172.815 174.700 -0.102 0.000 1.158 140 T CA -1.247 60.809 62.100 -0.073 0.000 1.007 140 T CB 1.630 70.479 68.868 -0.031 0.000 1.186 140 T HN 0.401 nan 8.240 nan 0.000 0.499 141 P HA 0.087 nan 4.420 nan 0.000 0.225 141 P C 0.041 177.227 177.300 -0.189 0.000 1.156 141 P CA 0.440 63.394 63.100 -0.243 0.000 0.787 141 P CB 0.073 31.550 31.700 -0.371 0.000 0.802 142 Y N 1.709 121.965 120.300 -0.073 0.000 2.300 142 Y HA 0.230 4.755 4.550 -0.042 0.000 0.328 142 Y C -1.196 174.679 175.900 -0.041 0.000 1.270 142 Y CA -2.657 55.398 58.100 -0.074 0.000 1.352 142 Y CB 0.122 38.499 38.460 -0.137 0.000 1.286 142 Y HN -0.103 nan 8.280 nan 0.000 0.536 143 P HA 0.123 nan 4.420 nan 0.000 0.220 143 P C -0.598 176.769 177.300 0.111 0.000 1.806 143 P CA 0.420 63.583 63.100 0.105 0.000 0.976 143 P CB -0.206 31.547 31.700 0.088 0.000 1.952 144 I N 1.050 121.684 120.570 0.106 0.000 2.396 144 I HA 0.225 4.369 4.170 -0.043 0.000 0.292 144 I C -0.262 175.915 176.117 0.100 0.000 0.999 144 I CA -0.295 61.074 61.300 0.114 0.000 1.310 144 I CB 1.471 39.517 38.000 0.076 0.000 1.404 144 I HN -0.033 nan 8.210 nan 0.000 0.496 145 T N 5.134 119.758 114.554 0.118 0.000 2.845 145 T HA 0.273 4.597 4.350 -0.043 0.000 0.288 145 T C -0.129 174.627 174.700 0.095 0.000 0.980 145 T CA -0.323 61.837 62.100 0.100 0.000 1.071 145 T CB 1.017 69.954 68.868 0.116 0.000 0.941 145 T HN 0.577 nan 8.240 nan 0.000 0.487 146 T N 2.801 117.401 114.554 0.077 0.000 2.829 146 T HA 0.526 4.850 4.350 -0.043 0.000 0.282 146 T C -0.335 174.409 174.700 0.073 0.000 0.990 146 T CA -0.530 61.615 62.100 0.075 0.000 1.028 146 T CB 0.970 69.879 68.868 0.069 0.000 0.951 146 T HN 0.336 nan 8.240 nan 0.000 0.460 147 V N 3.732 123.693 119.914 0.078 0.000 2.443 147 V HA 0.296 4.390 4.120 -0.043 0.000 0.293 147 V C 0.001 176.145 176.094 0.083 0.000 1.021 147 V CA -0.910 61.436 62.300 0.076 0.000 0.848 147 V CB 1.670 33.540 31.823 0.078 0.000 0.998 147 V HN 0.861 nan 8.190 nan 0.000 0.424 148 E N 5.056 125.304 120.200 0.079 0.000 2.313 148 E HA 0.620 4.944 4.350 -0.043 0.000 0.276 148 E C -0.958 175.694 176.600 0.086 0.000 1.031 148 E CA -0.111 56.340 56.400 0.086 0.000 0.857 148 E CB 1.471 31.217 29.700 0.076 0.000 1.040 148 E HN 0.518 nan 8.360 nan 0.000 0.408 149 I N 4.058 124.684 120.570 0.094 0.000 2.644 149 I HA 0.233 4.377 4.170 -0.043 0.000 0.291 149 I C -2.368 173.806 176.117 0.095 0.000 1.180 149 I CA -2.459 58.899 61.300 0.097 0.000 1.040 149 I CB 2.322 40.389 38.000 0.113 0.000 1.255 149 I HN 0.342 nan 8.210 nan 0.000 0.422 150 P HA -0.010 nan 4.420 nan 0.000 0.265 150 P C -0.536 176.821 177.300 0.096 0.000 1.193 150 P CA 0.093 63.234 63.100 0.068 0.000 0.765 150 P CB 0.757 32.476 31.700 0.033 0.000 0.823 151 E N 2.257 122.512 120.200 0.091 0.000 2.376 151 E HA 0.104 4.428 4.350 -0.043 0.000 0.266 151 E C -1.301 175.409 176.600 0.183 0.000 1.009 151 E CA -0.194 56.278 56.400 0.120 0.000 0.902 151 E CB 0.120 29.872 29.700 0.087 0.000 0.972 151 E HN 0.226 nan 8.360 nan 0.000 0.439 152 F N 4.316 124.279 119.950 0.022 0.000 2.949 152 F HA 0.403 4.901 4.527 -0.048 0.000 0.376 152 F C -0.589 175.203 175.800 -0.013 0.000 1.205 152 F CA -1.627 56.381 58.000 0.013 0.000 1.155 152 F CB 0.740 39.763 39.000 0.038 0.000 1.495 152 F HN 0.516 nan 8.300 nan 0.000 0.551 153 A N 4.777 127.747 122.820 0.249 0.000 3.065 153 A HA 0.424 4.719 4.320 -0.043 0.000 0.262 153 A C -0.426 177.088 177.584 -0.117 0.000 1.901 153 A CA 0.276 52.338 52.037 0.042 0.000 1.475 153 A CB -0.830 18.206 19.000 0.058 0.000 0.984 153 A HN 0.527 nan 8.150 nan 0.000 0.618 154 V N 1.846 121.533 119.914 -0.379 0.000 2.540 154 V HA 0.754 4.848 4.120 -0.043 0.000 0.302 154 V C -0.057 175.635 176.094 -0.669 0.000 1.035 154 V CA 0.228 62.171 62.300 -0.594 0.000 0.873 154 V CB 2.047 33.260 31.823 -1.017 0.000 0.992 154 V HN 0.877 nan 8.190 nan 0.000 0.428 155 S N 3.787 119.209 115.700 -0.463 0.000 2.634 155 S HA 0.514 4.958 4.470 -0.043 0.000 0.296 155 S C 0.792 175.323 174.600 -0.115 0.000 1.104 155 S CA -0.014 58.041 58.200 -0.241 0.000 0.920 155 S CB 1.789 64.933 63.200 -0.094 0.000 1.111 155 S HN 0.689 nan 8.310 nan 0.000 0.493 156 S N 1.254 117.033 115.700 0.132 0.000 2.368 156 S HA -0.103 4.342 4.470 -0.043 0.000 0.225 156 S C 2.049 176.636 174.600 -0.021 0.000 1.030 156 S CA 1.538 59.813 58.200 0.126 0.000 0.999 156 S CB -0.721 62.544 63.200 0.108 0.000 0.844 156 S HN 0.769 nan 8.310 nan 0.000 0.459 157 S N 1.469 117.155 115.700 -0.023 0.000 2.359 157 S HA -0.110 4.334 4.470 -0.043 0.000 0.223 157 S C 1.825 176.390 174.600 -0.058 0.000 1.039 157 S CA 1.407 59.584 58.200 -0.038 0.000 1.042 157 S CB -0.651 62.537 63.200 -0.020 0.000 0.915 157 S HN 0.501 nan 8.310 nan 0.000 0.439 158 L N 0.799 121.979 121.223 -0.071 0.000 2.013 158 L HA -0.161 4.153 4.340 -0.043 0.000 0.212 158 L C 2.274 179.085 176.870 -0.098 0.000 1.073 158 L CA 1.773 56.562 54.840 -0.084 0.000 0.753 158 L CB -0.338 41.652 42.059 -0.114 0.000 0.890 158 L HN 0.415 nan 8.230 nan 0.000 0.432 159 L N -0.731 120.427 121.223 -0.109 0.000 2.056 159 L HA -0.208 4.107 4.340 -0.043 0.000 0.207 159 L C 2.833 179.666 176.870 -0.060 0.000 1.078 159 L CA 1.255 56.034 54.840 -0.102 0.000 0.749 159 L CB -0.550 41.495 42.059 -0.025 0.000 0.901 159 L HN 0.216 nan 8.230 nan 0.000 0.433 160 R N -0.211 120.195 120.500 -0.157 0.000 2.091 160 R HA -0.155 4.159 4.340 -0.043 0.000 0.238 160 R C 2.250 178.554 176.300 0.006 0.000 1.136 160 R CA 1.194 57.171 56.100 -0.204 0.000 0.959 160 R CB -0.313 29.843 30.300 -0.240 0.000 0.856 160 R HN 0.376 nan 8.270 nan 0.000 0.437 161 E N 0.731 120.920 120.200 -0.019 0.000 2.031 161 E HA -0.178 4.146 4.350 -0.043 0.000 0.193 161 E C 2.015 178.615 176.600 -0.001 0.000 0.994 161 E CA 1.171 57.572 56.400 0.002 0.000 0.800 161 E CB -0.321 29.369 29.700 -0.016 0.000 0.752 161 E HN 0.319 nan 8.360 nan 0.000 0.447 162 R N -0.159 120.304 120.500 -0.061 0.000 2.096 162 R HA -0.173 4.141 4.340 -0.043 0.000 0.240 162 R C 2.477 178.717 176.300 -0.100 0.000 1.139 162 R CA 1.479 57.507 56.100 -0.119 0.000 0.952 162 R CB -0.556 29.605 30.300 -0.231 0.000 0.854 162 R HN 0.257 nan 8.270 nan 0.000 0.436 163 Y N 1.133 121.435 120.300 0.004 0.000 2.224 163 Y HA -0.193 4.329 4.550 -0.046 0.000 0.289 163 Y C 2.288 178.226 175.900 0.063 0.000 1.146 163 Y CA 1.331 59.462 58.100 0.052 0.000 1.182 163 Y CB -0.163 38.362 38.460 0.109 0.000 0.983 163 Y HN 0.020 nan 8.280 nan 0.000 0.524 164 K N 0.141 120.662 120.400 0.201 0.000 2.002 164 K HA -0.194 4.100 4.320 -0.043 0.000 0.209 164 K C 1.731 178.384 176.600 0.089 0.000 1.048 164 K CA 1.874 58.242 56.287 0.136 0.000 0.930 164 K CB -0.266 32.294 32.500 0.099 0.000 0.714 164 K HN 0.379 nan 8.250 nan 0.000 0.438 165 E N 0.796 121.029 120.200 0.056 0.000 2.478 165 E HA -0.055 4.270 4.350 -0.043 0.000 0.198 165 E C -0.348 176.271 176.600 0.031 0.000 1.046 165 E CA 0.190 56.609 56.400 0.032 0.000 0.870 165 E CB 0.107 29.813 29.700 0.011 0.000 0.818 165 E HN 0.157 nan 8.360 nan 0.000 0.527 166 K N 0.729 121.159 120.400 0.050 0.000 3.117 166 K HA -0.215 4.080 4.320 -0.043 0.000 0.269 166 K C -0.069 176.531 176.600 0.001 0.000 1.098 166 K CA 0.545 56.862 56.287 0.050 0.000 0.785 166 K CB -1.462 31.071 32.500 0.056 0.000 1.242 166 K HN 0.118 nan 8.250 nan 0.000 0.491 167 K N 1.300 121.674 120.400 -0.043 0.000 2.118 167 K HA 0.189 4.483 4.320 -0.043 0.000 0.264 167 K C 0.211 176.745 176.600 -0.111 0.000 1.000 167 K CA -0.216 56.035 56.287 -0.059 0.000 0.929 167 K CB 1.156 33.620 32.500 -0.059 0.000 1.021 167 K HN 0.060 nan 8.250 nan 0.000 0.463 168 T N 1.394 115.903 114.554 -0.074 0.000 2.906 168 T HA 0.018 4.342 4.350 -0.043 0.000 0.320 168 T C 0.230 174.849 174.700 -0.135 0.000 1.088 168 T CA -0.193 61.857 62.100 -0.084 0.000 1.120 168 T CB 0.056 68.908 68.868 -0.027 0.000 1.000 168 T HN 0.715 nan 8.240 nan 0.000 0.550 169 C N 3.945 123.151 119.300 -0.156 0.000 3.512 169 C HA 0.403 4.838 4.460 -0.043 0.000 0.276 169 C C 0.714 175.684 174.990 -0.033 0.000 1.592 169 C CA -0.712 58.214 59.018 -0.153 0.000 1.803 169 C CB -0.953 26.568 27.740 -0.365 0.000 2.996 169 C HN 0.889 nan 8.230 nan 0.000 0.590 170 K N 0.607 120.975 120.400 -0.054 0.000 2.527 170 K HA 0.039 4.333 4.320 -0.043 0.000 0.278 170 K C 0.141 176.726 176.600 -0.024 0.000 0.981 170 K CA 0.767 56.946 56.287 -0.179 0.000 1.009 170 K CB 0.095 32.379 32.500 -0.360 0.000 0.895 170 K HN 0.554 nan 8.250 nan 0.000 0.493 171 Y N 0.212 120.639 120.300 0.212 0.000 4.916 171 Y HA -0.327 4.195 4.550 -0.046 0.000 0.247 171 Y C 0.796 176.969 175.900 0.454 0.000 0.962 171 Y CA 0.517 58.780 58.100 0.272 0.000 1.933 171 Y CB -1.594 36.945 38.460 0.132 0.000 1.451 171 Y HN 0.548 nan 8.280 nan 0.000 0.539 172 L N 0.167 121.670 121.223 0.467 0.000 2.416 172 L HA 0.228 4.542 4.340 -0.043 0.000 0.216 172 L C 0.672 177.730 176.870 0.312 0.000 1.098 172 L CA 0.708 55.783 54.840 0.393 0.000 0.840 172 L CB 0.347 42.483 42.059 0.128 0.000 0.981 172 L HN 0.295 nan 8.230 nan 0.000 0.462 173 L N -5.067 116.265 121.223 0.182 0.000 2.582 173 L HA 0.622 4.936 4.340 -0.043 0.000 0.257 173 L C -2.905 173.754 176.870 -0.352 0.000 0.974 173 L CA -2.031 52.643 54.840 -0.276 0.000 0.851 173 L CB 1.345 43.395 42.059 -0.015 0.000 1.424 173 L HN -0.318 nan 8.230 nan 0.000 0.412 174 P HA -0.029 nan 4.420 nan 0.000 0.263 174 P C 0.088 177.397 177.300 0.014 0.000 1.162 174 P CA 0.427 63.412 63.100 -0.191 0.000 0.758 174 P CB 0.521 32.118 31.700 -0.171 0.000 0.773 175 E N 2.436 122.694 120.200 0.097 0.000 2.085 175 E HA -0.244 4.080 4.350 -0.043 0.000 0.194 175 E C 1.539 178.177 176.600 0.062 0.000 0.994 175 E CA 1.357 57.804 56.400 0.078 0.000 0.801 175 E CB -0.167 29.580 29.700 0.079 0.000 0.743 175 E HN 0.489 nan 8.360 nan 0.000 0.453 176 K N 0.427 120.858 120.400 0.050 0.000 2.103 176 K HA -0.128 4.166 4.320 -0.043 0.000 0.207 176 K C 2.106 178.741 176.600 0.057 0.000 1.048 176 K CA 0.926 57.240 56.287 0.045 0.000 0.930 176 K CB 0.026 32.539 32.500 0.022 0.000 0.716 176 K HN -0.016 nan 8.250 nan 0.000 0.444 177 V N 1.430 121.364 119.914 0.033 0.000 2.379 177 V HA -0.231 3.863 4.120 -0.043 0.000 0.245 177 V C 2.100 178.262 176.094 0.113 0.000 1.044 177 V CA 1.564 63.892 62.300 0.048 0.000 1.036 177 V CB -0.347 31.480 31.823 0.006 0.000 0.664 177 V HN 0.357 nan 8.190 nan 0.000 0.453 178 Q N -0.563 119.304 119.800 0.112 0.000 2.084 178 Q HA -0.169 4.146 4.340 -0.043 0.000 0.202 178 Q C 2.352 178.416 176.000 0.105 0.000 0.978 178 Q CA 1.680 57.572 55.803 0.148 0.000 0.844 178 Q CB -0.377 28.453 28.738 0.153 0.000 0.898 178 Q HN 0.510 nan 8.270 nan 0.000 0.426 179 V N 0.249 120.217 119.914 0.091 0.000 2.332 179 V HA -0.288 3.807 4.120 -0.043 0.000 0.248 179 V C 1.906 178.036 176.094 0.061 0.000 1.055 179 V CA 1.929 64.268 62.300 0.065 0.000 1.038 179 V CB -0.590 31.269 31.823 0.060 0.000 0.651 179 V HN 0.392 nan 8.190 nan 0.000 0.450 180 Y N 0.003 120.287 120.300 -0.027 0.000 2.242 180 Y HA -0.168 4.359 4.550 -0.038 0.000 0.291 180 Y C 2.215 178.068 175.900 -0.078 0.000 1.137 180 Y CA 1.580 59.651 58.100 -0.048 0.000 1.181 180 Y CB -0.046 38.385 38.460 -0.047 0.000 0.989 180 Y HN 0.179 nan 8.280 nan 0.000 0.527 181 I N 0.087 120.704 120.570 0.078 0.000 2.179 181 I HA -0.292 3.852 4.170 -0.043 0.000 0.242 181 I C 2.216 178.238 176.117 -0.158 0.000 1.088 181 I CA 1.782 63.032 61.300 -0.083 0.000 1.357 181 I CB -0.343 37.536 38.000 -0.203 0.000 1.051 181 I HN 0.267 nan 8.210 nan 0.000 0.409 182 E N 0.283 120.429 120.200 -0.089 0.000 2.106 182 E HA -0.246 4.079 4.350 -0.043 0.000 0.192 182 E C 2.276 178.814 176.600 -0.104 0.000 0.984 182 E CA 0.788 57.150 56.400 -0.064 0.000 0.806 182 E CB -0.137 29.563 29.700 -0.000 0.000 0.750 182 E HN 0.346 nan 8.360 nan 0.000 0.458 183 R N 1.031 121.448 120.500 -0.139 0.000 2.096 183 R HA -0.110 4.204 4.340 -0.043 0.000 0.235 183 R C 0.808 176.965 176.300 -0.240 0.000 1.127 183 R CA 1.590 57.586 56.100 -0.174 0.000 0.968 183 R CB 0.030 30.215 30.300 -0.192 0.000 0.861 183 R HN 0.056 nan 8.270 nan 0.000 0.440 184 N N -0.689 117.802 118.700 -0.348 0.000 2.230 184 N HA 0.149 4.864 4.740 -0.043 0.000 0.202 184 N C -0.229 175.136 175.510 -0.241 0.000 1.119 184 N CA 0.713 53.556 53.050 -0.346 0.000 0.851 184 N CB 1.424 39.577 38.487 -0.557 0.000 0.990 184 N HN 0.393 nan 8.380 nan 0.000 0.497 185 G N 1.136 109.819 108.800 -0.196 0.000 2.359 185 G HA2 -0.273 3.661 3.960 -0.043 0.000 0.298 185 G HA3 -0.273 3.661 3.960 -0.043 0.000 0.298 185 G C -0.297 174.488 174.900 -0.192 0.000 1.030 185 G CA 0.074 45.084 45.100 -0.151 0.000 1.149 185 G HN 0.254 nan 8.290 nan 0.000 0.512 186 L N -0.482 120.576 121.223 -0.275 0.000 2.379 186 L HA 0.478 4.792 4.340 -0.043 0.000 0.269 186 L C 1.509 178.140 176.870 -0.399 0.000 1.084 186 L CA -1.067 53.486 54.840 -0.478 0.000 0.802 186 L CB 0.661 42.288 42.059 -0.719 0.000 1.175 186 L HN 0.446 nan 8.230 nan 0.000 0.448 187 Y N -1.078 119.183 120.300 -0.066 0.000 4.705 187 Y HA -0.305 4.217 4.550 -0.047 0.000 0.226 187 Y C 0.636 176.548 175.900 0.019 0.000 1.039 187 Y CA 0.422 58.512 58.100 -0.016 0.000 1.968 187 Y CB -2.410 36.047 38.460 -0.006 0.000 1.614 187 Y HN 0.575 nan 8.280 nan 0.000 0.619 188 E N 0.000 120.239 120.200 0.065 0.000 2.725 188 E HA 0.000 4.324 4.350 -0.043 0.000 0.291 188 E CA 0.000 56.440 56.400 0.066 0.000 0.976 188 E CB 0.000 29.713 29.700 0.021 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440