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 3oa2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKNFALIGAA GYIAPRHMRA IKDTGNCLVS AYDINDSVGI IDSISPQSEF DATA SEQUENCE FTEFEFFLDH ASNLKRDSAT ALDYVSICSP NYLHYPHIAA GLRLGCDVIC DATA SEQUENCE EKPLVPTPEM LDQLAVIERE TDKRLYNILQ LRHHQAIIAL KDKVAREKSP DATA SEQUENCE HKYEVDLTYI TSRGNWYLKS WKGDPRKSFG VATNIGVHFY DMLHFIFGKL DATA SEQUENCE QRNVVHFTSE YKTAGYLEYE QARVRWFLSV DANDLPESVK GKKPTYRSIT DATA SEQUENCE VNGEEMEFXX XXXDLHTTSY EEILAGRGYG IDDARHCVET VNTIRSAVIV DATA SEQUENCE PASDNEGHPF VAALAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.651 32.600 0.084 0.000 1.302 2 K N 2.541 123.068 120.400 0.211 0.000 2.118 2 K HA 0.509 4.834 4.320 0.009 0.000 0.254 2 K C -0.868 175.906 176.600 0.290 0.000 0.961 2 K CA -0.468 55.953 56.287 0.223 0.000 0.876 2 K CB 0.995 33.683 32.500 0.312 0.000 1.077 2 K HN 0.262 nan 8.250 nan 0.000 0.440 3 N N 1.722 120.517 118.700 0.158 0.000 2.419 3 N HA 0.362 5.107 4.740 0.009 0.000 0.277 3 N C -0.872 174.726 175.510 0.147 0.000 1.006 3 N CA -0.214 52.956 53.050 0.200 0.000 0.923 3 N CB 0.573 39.120 38.487 0.101 0.000 1.140 3 N HN 0.245 nan 8.380 nan 0.000 0.488 4 F N 0.649 120.717 119.950 0.196 0.000 2.522 4 F HA 0.654 5.186 4.527 0.008 0.000 0.324 4 F C 0.499 176.440 175.800 0.234 0.000 1.077 4 F CA -0.889 57.253 58.000 0.238 0.000 0.944 4 F CB 1.573 40.710 39.000 0.229 0.000 1.175 4 F HN 0.362 nan 8.300 nan 0.000 0.468 5 A N 2.514 125.595 122.820 0.435 0.000 2.337 5 A HA 0.855 5.180 4.320 0.009 0.000 0.331 5 A C -1.948 175.874 177.584 0.397 0.000 1.137 5 A CA -0.668 51.639 52.037 0.450 0.000 0.807 5 A CB 1.513 20.840 19.000 0.545 0.000 1.250 5 A HN 0.683 nan 8.150 nan 0.000 0.468 6 L N 2.031 123.442 121.223 0.314 0.000 2.376 6 L HA 0.648 4.993 4.340 0.009 0.000 0.275 6 L C -1.234 175.656 176.870 0.034 0.000 0.987 6 L CA -0.190 54.754 54.840 0.172 0.000 0.828 6 L CB 1.200 43.350 42.059 0.151 0.000 1.249 6 L HN 0.597 nan 8.230 nan 0.000 0.409 7 I N 5.397 125.909 120.570 -0.096 0.000 2.336 7 I HA 0.548 4.723 4.170 0.009 0.000 0.292 7 I C 1.007 176.954 176.117 -0.283 0.000 0.991 7 I CA -0.116 61.006 61.300 -0.297 0.000 1.227 7 I CB 1.528 39.261 38.000 -0.445 0.000 1.366 7 I HN 0.865 nan 8.210 nan 0.000 0.466 8 G N 4.242 112.845 108.800 -0.327 0.000 2.130 8 G HA2 -0.228 3.737 3.960 0.009 0.000 0.216 8 G HA3 -0.228 3.737 3.960 0.009 0.000 0.216 8 G C 0.848 175.695 174.900 -0.088 0.000 0.999 8 G CA 0.120 45.101 45.100 -0.199 0.000 0.686 8 G HN 0.835 nan 8.290 nan 0.000 0.515 9 A N -0.406 122.391 122.820 -0.040 0.000 2.125 9 A HA 0.472 4.797 4.320 0.009 0.000 0.219 9 A C 2.455 180.051 177.584 0.021 0.000 1.156 9 A CA 2.065 54.122 52.037 0.033 0.000 0.671 9 A CB -0.244 18.843 19.000 0.146 0.000 0.794 9 A HN 1.824 nan 8.150 nan 0.000 0.459 10 A N -0.758 122.079 122.820 0.029 0.000 2.275 10 A HA 0.510 4.835 4.320 0.009 0.000 0.212 10 A C 1.280 178.879 177.584 0.024 0.000 1.201 10 A CA 0.645 52.686 52.037 0.007 0.000 0.843 10 A CB -0.530 18.487 19.000 0.028 0.000 0.873 10 A HN 0.608 nan 8.150 nan 0.000 0.492 11 G N -2.371 106.455 108.800 0.044 0.000 2.532 11 G HA2 0.321 4.286 3.960 0.009 0.000 0.291 11 G HA3 0.321 4.286 3.960 0.009 0.000 0.291 11 G C 0.559 175.529 174.900 0.117 0.000 1.349 11 G CA -0.007 45.159 45.100 0.110 0.000 1.038 11 G HN 0.264 nan 8.290 nan 0.000 0.518 12 Y N -0.586 119.761 120.300 0.078 0.000 2.163 12 Y HA -0.073 4.482 4.550 0.008 0.000 0.288 12 Y C 2.390 178.323 175.900 0.055 0.000 1.136 12 Y CA 1.870 60.007 58.100 0.060 0.000 1.147 12 Y CB 0.031 38.549 38.460 0.096 0.000 0.987 12 Y HN 0.230 nan 8.280 nan 0.000 0.509 13 I N 0.571 121.096 120.570 -0.075 0.000 3.059 13 I HA 0.044 4.219 4.170 0.009 0.000 0.270 13 I C 2.306 178.383 176.117 -0.068 0.000 1.238 13 I CA 1.060 62.262 61.300 -0.163 0.000 1.478 13 I CB -0.694 37.381 38.000 0.126 0.000 1.097 13 I HN 0.319 nan 8.210 nan 0.000 0.455 14 A N 1.613 124.417 122.820 -0.027 0.000 1.917 14 A HA -0.125 4.200 4.320 0.009 0.000 0.219 14 A C -0.009 177.562 177.584 -0.022 0.000 1.182 14 A CA 1.983 54.017 52.037 -0.005 0.000 0.633 14 A CB -2.155 16.831 19.000 -0.023 0.000 0.819 14 A HN 0.349 nan 8.150 nan 0.000 0.448 15 P HA -0.142 nan 4.420 nan 0.000 0.220 15 P C 1.317 178.521 177.300 -0.160 0.000 1.148 15 P CA 1.055 64.081 63.100 -0.123 0.000 0.803 15 P CB -0.151 31.460 31.700 -0.148 0.000 0.782 16 R N -1.251 119.120 120.500 -0.214 0.000 2.096 16 R HA -0.136 4.209 4.340 0.009 0.000 0.235 16 R C 2.297 178.405 176.300 -0.319 0.000 1.127 16 R CA 1.120 57.032 56.100 -0.314 0.000 0.968 16 R CB -0.990 28.965 30.300 -0.576 0.000 0.861 16 R HN 0.473 nan 8.270 nan 0.000 0.440 17 H N 0.476 119.408 119.070 -0.231 0.000 2.357 17 H HA -0.001 4.560 4.556 0.009 0.000 0.301 17 H C 2.284 177.391 175.328 -0.369 0.000 1.082 17 H CA 1.449 57.336 56.048 -0.268 0.000 1.342 17 H CB -0.042 29.707 29.762 -0.023 0.000 1.389 17 H HN 0.171 nan 8.280 nan 0.000 0.511 18 M N 0.291 119.824 119.600 -0.112 0.000 2.108 18 M HA -0.183 4.302 4.480 0.009 0.000 0.261 18 M C 2.471 178.637 176.300 -0.224 0.000 1.066 18 M CA 1.543 56.755 55.300 -0.147 0.000 1.107 18 M CB -0.244 32.301 32.600 -0.091 0.000 1.356 18 M HN 0.126 nan 8.290 nan 0.000 0.406 19 R N 0.001 120.363 120.500 -0.229 0.000 2.092 19 R HA -0.046 4.299 4.340 0.009 0.000 0.231 19 R C 2.377 178.492 176.300 -0.308 0.000 1.119 19 R CA 1.347 57.310 56.100 -0.229 0.000 0.970 19 R CB -0.414 29.773 30.300 -0.189 0.000 0.864 19 R HN 0.388 nan 8.270 nan 0.000 0.440 20 A N 1.004 123.547 122.820 -0.461 0.000 1.898 20 A HA -0.125 4.200 4.320 0.009 0.000 0.216 20 A C 2.088 179.287 177.584 -0.642 0.000 1.181 20 A CA 1.141 52.810 52.037 -0.613 0.000 0.620 20 A CB -0.395 17.962 19.000 -1.071 0.000 0.819 20 A HN 0.173 nan 8.150 nan 0.000 0.442 21 I N -0.549 119.579 120.570 -0.736 0.000 2.226 21 I HA -0.257 3.918 4.170 0.009 0.000 0.245 21 I C 2.532 178.434 176.117 -0.359 0.000 1.100 21 I CA 1.848 62.740 61.300 -0.680 0.000 1.374 21 I CB -0.202 37.362 38.000 -0.725 0.000 1.057 21 I HN 0.353 nan 8.210 nan 0.000 0.413 22 K N 0.854 121.094 120.400 -0.267 0.000 2.025 22 K HA -0.208 4.117 4.320 0.009 0.000 0.207 22 K C 1.586 178.103 176.600 -0.138 0.000 1.049 22 K CA 1.871 58.063 56.287 -0.160 0.000 0.933 22 K CB -0.012 32.410 32.500 -0.130 0.000 0.714 22 K HN 0.167 nan 8.250 nan 0.000 0.438 23 D N -0.107 120.195 120.400 -0.164 0.000 2.264 23 D HA -0.094 4.551 4.640 0.009 0.000 0.208 23 D C 1.488 177.723 176.300 -0.108 0.000 0.966 23 D CA 1.423 55.347 54.000 -0.126 0.000 0.864 23 D CB -0.025 40.694 40.800 -0.135 0.000 0.933 23 D HN 0.453 nan 8.370 nan 0.000 0.499 24 T N -3.468 111.010 114.554 -0.127 0.000 3.129 24 T HA 0.328 4.683 4.350 0.009 0.000 0.251 24 T C 1.498 176.176 174.700 -0.037 0.000 1.117 24 T CA 0.391 62.444 62.100 -0.078 0.000 1.034 24 T CB 0.305 69.132 68.868 -0.069 0.000 0.968 24 T HN 0.155 nan 8.240 nan 0.000 0.526 25 G N 1.281 110.054 108.800 -0.045 0.000 2.142 25 G HA2 -0.200 3.765 3.960 0.009 0.000 0.225 25 G HA3 -0.200 3.765 3.960 0.009 0.000 0.225 25 G C -0.210 174.704 174.900 0.023 0.000 1.015 25 G CA -0.255 44.838 45.100 -0.011 0.000 0.716 25 G HN 0.584 nan 8.290 nan 0.000 0.508 26 N N -1.259 117.447 118.700 0.009 0.000 2.815 26 N HA 0.656 5.401 4.740 0.009 0.000 0.315 26 N C -0.568 174.988 175.510 0.077 0.000 1.320 26 N CA -0.103 53.006 53.050 0.098 0.000 0.846 26 N CB 1.730 40.335 38.487 0.197 0.000 1.344 26 N HN 0.300 nan 8.380 nan 0.000 0.593 27 C N 1.514 120.929 119.300 0.192 0.000 2.319 27 C HA 0.479 4.944 4.460 0.009 0.000 0.323 27 C C -0.485 174.642 174.990 0.230 0.000 1.277 27 C CA -0.736 58.379 59.018 0.163 0.000 1.517 27 C CB -0.834 27.006 27.740 0.166 0.000 2.206 27 C HN 0.541 nan 8.230 nan 0.000 0.486 28 L N 7.888 129.197 121.223 0.144 0.000 2.312 28 L HA 0.369 4.714 4.340 0.009 0.000 0.287 28 L C 0.924 177.913 176.870 0.198 0.000 1.091 28 L CA 0.436 55.391 54.840 0.191 0.000 0.846 28 L CB 1.010 43.131 42.059 0.104 0.000 1.219 28 L HN 0.711 nan 8.230 nan 0.000 0.439 29 V N 1.167 121.231 119.914 0.250 0.000 3.471 29 V HA 0.398 4.523 4.120 0.009 0.000 0.258 29 V C 0.747 177.017 176.094 0.293 0.000 1.192 29 V CA 0.700 63.142 62.300 0.236 0.000 1.116 29 V CB -0.028 31.926 31.823 0.219 0.000 0.792 29 V HN 0.724 nan 8.190 nan 0.000 0.459 30 S N -0.469 115.440 115.700 0.348 0.000 2.537 30 S HA 0.854 5.330 4.470 0.009 0.000 0.270 30 S C -0.890 174.000 174.600 0.484 0.000 1.142 30 S CA 0.192 58.662 58.200 0.450 0.000 0.870 30 S CB 1.742 65.284 63.200 0.570 0.000 1.112 30 S HN 1.311 nan 8.310 nan 0.000 0.466 31 A N 2.474 125.593 122.820 0.499 0.000 2.539 31 A HA 0.830 5.155 4.320 0.009 0.000 0.296 31 A C -2.046 175.752 177.584 0.356 0.000 1.073 31 A CA -0.518 51.772 52.037 0.421 0.000 0.700 31 A CB 1.550 20.809 19.000 0.431 0.000 1.296 31 A HN 1.288 nan 8.150 nan 0.000 0.405 32 Y N 1.427 121.700 120.300 -0.045 0.000 2.433 32 Y HA 0.683 5.239 4.550 0.009 0.000 0.337 32 Y C -1.761 174.049 175.900 -0.150 0.000 1.026 32 Y CA -1.334 56.592 58.100 -0.290 0.000 1.037 32 Y CB 1.872 39.949 38.460 -0.638 0.000 1.245 32 Y HN 0.757 nan 8.280 nan 0.000 0.443 33 D N 5.535 125.694 120.400 -0.402 0.000 2.803 33 D HA 0.194 4.839 4.640 0.009 0.000 0.218 33 D C 0.672 176.871 176.300 -0.169 0.000 1.245 33 D CA -0.344 53.424 54.000 -0.387 0.000 0.821 33 D CB 1.683 42.519 40.800 0.060 0.000 1.626 33 D HN 0.750 nan 8.370 nan 0.000 0.487 34 I N 0.228 120.685 120.570 -0.188 0.000 2.756 34 I HA 0.051 4.227 4.170 0.009 0.000 0.262 34 I C 0.585 176.762 176.117 0.101 0.000 1.225 34 I CA 0.367 61.688 61.300 0.035 0.000 1.472 34 I CB -0.196 37.831 38.000 0.046 0.000 1.094 34 I HN 0.011 nan 8.210 nan 0.000 0.454 35 N N 2.604 121.364 118.700 0.101 0.000 2.421 35 N HA 0.055 4.800 4.740 0.009 0.000 0.285 35 N C 0.039 175.665 175.510 0.193 0.000 1.027 35 N CA -0.479 52.643 53.050 0.120 0.000 0.918 35 N CB 1.206 39.741 38.487 0.080 0.000 1.152 35 N HN 0.240 nan 8.380 nan 0.000 0.485 36 D N 0.391 120.890 120.400 0.165 0.000 2.328 36 D HA 0.010 4.655 4.640 0.009 0.000 0.221 36 D C -0.155 176.120 176.300 -0.042 0.000 1.072 36 D CA 0.043 54.136 54.000 0.155 0.000 0.850 36 D CB -0.211 40.694 40.800 0.174 0.000 0.922 36 D HN 0.203 nan 8.370 nan 0.000 0.516 37 S N 0.267 115.947 115.700 -0.034 0.000 3.483 37 S HA 0.253 4.728 4.470 0.009 0.000 0.274 37 S C 0.205 174.730 174.600 -0.126 0.000 1.289 37 S CA -0.567 57.589 58.200 -0.073 0.000 0.938 37 S CB -0.027 63.154 63.200 -0.031 0.000 1.453 37 S HN 0.156 nan 8.310 nan 0.000 0.494 38 V N 4.615 124.385 119.914 -0.240 0.000 3.199 38 V HA 0.363 4.488 4.120 0.009 0.000 0.331 38 V C 1.570 177.500 176.094 -0.273 0.000 1.446 38 V CA 0.558 62.674 62.300 -0.308 0.000 1.120 38 V CB 0.005 31.449 31.823 -0.632 0.000 1.051 38 V HN 0.761 nan 8.190 nan 0.000 0.495 39 G N 0.467 109.146 108.800 -0.201 0.000 2.470 39 G HA2 -0.232 3.733 3.960 0.009 0.000 0.220 39 G HA3 -0.232 3.733 3.960 0.009 0.000 0.220 39 G C 1.328 176.153 174.900 -0.124 0.000 1.121 39 G CA 1.067 46.070 45.100 -0.161 0.000 0.766 39 G HN 0.515 nan 8.290 nan 0.000 0.553 40 I N 1.001 121.504 120.570 -0.112 0.000 2.300 40 I HA -0.226 3.949 4.170 0.009 0.000 0.252 40 I C 2.368 178.430 176.117 -0.091 0.000 1.119 40 I CA 0.843 62.087 61.300 -0.092 0.000 1.384 40 I CB -0.068 37.880 38.000 -0.086 0.000 1.062 40 I HN 0.289 nan 8.210 nan 0.000 0.426 41 I N -0.071 120.434 120.570 -0.109 0.000 2.454 41 I HA -0.313 3.862 4.170 0.009 0.000 0.254 41 I C 1.644 177.719 176.117 -0.070 0.000 1.156 41 I CA 1.601 62.849 61.300 -0.087 0.000 1.433 41 I CB -0.338 37.603 38.000 -0.099 0.000 1.082 41 I HN 0.219 nan 8.210 nan 0.000 0.432 42 D N 0.098 120.451 120.400 -0.078 0.000 2.219 42 D HA -0.127 4.519 4.640 0.009 0.000 0.205 42 D C 2.372 178.641 176.300 -0.051 0.000 0.970 42 D CA 1.435 55.399 54.000 -0.060 0.000 0.851 42 D CB 0.030 40.792 40.800 -0.064 0.000 0.943 42 D HN 0.468 nan 8.370 nan 0.000 0.488 43 S N -0.970 114.696 115.700 -0.056 0.000 2.527 43 S HA 0.058 4.534 4.470 0.009 0.000 0.222 43 S C 1.767 176.336 174.600 -0.052 0.000 0.985 43 S CA 0.239 58.408 58.200 -0.052 0.000 0.921 43 S CB 0.053 63.220 63.200 -0.055 0.000 0.772 43 S HN 0.223 nan 8.310 nan 0.000 0.529 44 I N -0.214 120.324 120.570 -0.054 0.000 3.739 44 I HA 0.227 4.402 4.170 0.009 0.000 0.272 44 I C 0.093 176.184 176.117 -0.044 0.000 1.167 44 I CA 0.044 61.309 61.300 -0.057 0.000 1.386 44 I CB 0.490 38.446 38.000 -0.072 0.000 1.490 44 I HN 0.060 nan 8.210 nan 0.000 0.452 45 S N 2.676 118.356 115.700 -0.033 0.000 2.158 45 S HA 0.273 4.748 4.470 0.009 0.000 0.160 45 S C -1.930 172.667 174.600 -0.005 0.000 1.693 45 S CA -0.819 57.375 58.200 -0.010 0.000 1.251 45 S CB 0.914 64.119 63.200 0.009 0.000 1.153 45 S HN 0.097 nan 8.310 nan 0.000 0.439 46 P HA -0.098 nan 4.420 nan 0.000 0.228 46 P C 0.594 177.893 177.300 -0.002 0.000 1.151 46 P CA 0.996 64.087 63.100 -0.014 0.000 0.770 46 P CB 0.301 31.991 31.700 -0.017 0.000 0.786 47 Q N -0.821 118.988 119.800 0.016 0.000 2.282 47 Q HA 0.128 4.473 4.340 0.009 0.000 0.206 47 Q C 0.814 176.843 176.000 0.049 0.000 0.878 47 Q CA 0.003 55.823 55.803 0.029 0.000 0.944 47 Q CB -0.076 28.684 28.738 0.036 0.000 1.100 47 Q HN 0.124 nan 8.270 nan 0.000 0.509 48 S N 1.547 117.280 115.700 0.056 0.000 2.549 48 S HA 0.019 4.494 4.470 0.009 0.000 0.286 48 S C 0.304 174.944 174.600 0.067 0.000 1.314 48 S CA -0.209 58.048 58.200 0.095 0.000 1.062 48 S CB 0.574 63.842 63.200 0.114 0.000 0.865 48 S HN 0.029 nan 8.310 nan 0.000 0.498 49 E N 2.010 122.250 120.200 0.067 0.000 2.392 49 E HA 0.318 4.673 4.350 0.009 0.000 0.259 49 E C -0.842 175.732 176.600 -0.044 0.000 1.108 49 E CA 0.059 56.397 56.400 -0.104 0.000 0.916 49 E CB 0.605 30.147 29.700 -0.263 0.000 0.989 49 E HN 0.547 nan 8.360 nan 0.000 0.432 50 F N 1.552 121.186 119.950 -0.527 0.000 2.591 50 F HA 0.470 5.002 4.527 0.008 0.000 0.309 50 F C -1.708 173.632 175.800 -0.766 0.000 1.098 50 F CA -0.931 56.852 58.000 -0.362 0.000 0.937 50 F CB 0.952 39.842 39.000 -0.183 0.000 1.250 50 F HN 0.244 nan 8.300 nan 0.000 0.447 51 F N 1.972 121.388 119.950 -0.889 0.000 2.576 51 F HA 0.383 4.915 4.527 0.008 0.000 0.313 51 F C 0.826 176.249 175.800 -0.629 0.000 1.078 51 F CA -0.527 57.172 58.000 -0.501 0.000 0.921 51 F CB 2.457 41.404 39.000 -0.089 0.000 1.232 51 F HN 0.490 nan 8.300 nan 0.000 0.459 52 T N -3.001 111.526 114.554 -0.045 0.000 3.069 52 T HA 0.320 4.675 4.350 0.009 0.000 0.252 52 T C 0.073 174.998 174.700 0.374 0.000 1.053 52 T CA 0.069 62.254 62.100 0.141 0.000 0.964 52 T CB -0.190 68.774 68.868 0.161 0.000 1.005 52 T HN 0.544 nan 8.240 nan 0.000 0.532 53 E N 0.020 120.441 120.200 0.368 0.000 2.234 53 E HA 0.446 4.801 4.350 0.009 0.000 0.266 53 E C -0.419 176.224 176.600 0.071 0.000 0.877 53 E CA -0.743 55.856 56.400 0.331 0.000 0.758 53 E CB 1.922 31.852 29.700 0.382 0.000 1.170 53 E HN 0.133 nan 8.360 nan 0.000 0.415 54 F N 2.635 122.426 119.950 -0.266 0.000 2.161 54 F HA -0.225 4.308 4.527 0.009 0.000 0.300 54 F C 1.701 177.340 175.800 -0.269 0.000 1.089 54 F CA 1.608 59.248 58.000 -0.599 0.000 1.282 54 F CB 0.446 39.302 39.000 -0.240 0.000 1.010 54 F HN 0.576 nan 8.300 nan 0.000 0.485 55 E N 0.019 120.114 120.200 -0.175 0.000 2.085 55 E HA -0.221 4.134 4.350 0.009 0.000 0.194 55 E C 1.833 178.154 176.600 -0.465 0.000 0.994 55 E CA 1.909 58.097 56.400 -0.354 0.000 0.801 55 E CB -0.439 29.058 29.700 -0.339 0.000 0.743 55 E HN 0.434 nan 8.360 nan 0.000 0.453 56 F N -0.749 119.052 119.950 -0.249 0.000 2.206 56 F HA -0.020 4.512 4.527 0.008 0.000 0.298 56 F C 1.942 177.238 175.800 -0.841 0.000 1.090 56 F CA 0.642 58.458 58.000 -0.307 0.000 1.323 56 F CB -0.455 38.551 39.000 0.009 0.000 1.028 56 F HN 0.020 nan 8.300 nan 0.000 0.492 57 F N 0.572 119.965 119.950 -0.928 0.000 2.095 57 F HA -0.246 4.287 4.527 0.009 0.000 0.298 57 F C 2.187 177.504 175.800 -0.805 0.000 1.104 57 F CA 1.513 58.792 58.000 -1.201 0.000 1.232 57 F CB -0.687 37.830 39.000 -0.804 0.000 0.987 57 F HN -0.022 nan 8.300 nan 0.000 0.475 58 L N 0.818 121.533 121.223 -0.846 0.000 2.056 58 L HA -0.150 4.195 4.340 0.009 0.000 0.207 58 L C 2.030 178.552 176.870 -0.580 0.000 1.078 58 L CA 2.443 56.801 54.840 -0.804 0.000 0.749 58 L CB -1.224 40.346 42.059 -0.815 0.000 0.901 58 L HN 0.299 nan 8.230 nan 0.000 0.433 59 D N -1.590 118.527 120.400 -0.471 0.000 2.123 59 D HA -0.309 4.336 4.640 0.009 0.000 0.196 59 D C 2.239 178.374 176.300 -0.275 0.000 0.992 59 D CA 1.641 55.452 54.000 -0.315 0.000 0.833 59 D CB -0.254 40.405 40.800 -0.234 0.000 0.954 59 D HN 0.585 nan 8.370 nan 0.000 0.455 60 H N -0.239 118.564 119.070 -0.445 0.000 2.353 60 H HA -0.081 4.480 4.556 0.008 0.000 0.300 60 H C 1.857 176.978 175.328 -0.345 0.000 1.090 60 H CA 1.721 57.570 56.048 -0.331 0.000 1.327 60 H CB -0.138 29.407 29.762 -0.361 0.000 1.383 60 H HN 0.248 nan 8.280 nan 0.000 0.508 61 A N 0.189 122.689 122.820 -0.533 0.000 1.933 61 A HA -0.127 4.198 4.320 0.009 0.000 0.218 61 A C 2.738 180.098 177.584 -0.373 0.000 1.175 61 A CA 1.650 53.383 52.037 -0.505 0.000 0.628 61 A CB -0.593 17.999 19.000 -0.680 0.000 0.814 61 A HN 0.478 nan 8.150 nan 0.000 0.444 62 S N 0.578 116.070 115.700 -0.347 0.000 2.383 62 S HA -0.124 4.351 4.470 0.009 0.000 0.227 62 S C 1.832 176.302 174.600 -0.217 0.000 1.026 62 S CA 1.189 59.240 58.200 -0.248 0.000 0.981 62 S CB -0.400 62.665 63.200 -0.226 0.000 0.818 62 S HN 0.662 nan 8.310 nan 0.000 0.472 63 N N 1.929 120.484 118.700 -0.243 0.000 2.166 63 N HA 0.036 4.781 4.740 0.009 0.000 0.186 63 N C 1.553 176.935 175.510 -0.214 0.000 1.019 63 N CA 0.739 53.668 53.050 -0.201 0.000 0.856 63 N CB -0.583 37.793 38.487 -0.184 0.000 0.993 63 N HN 0.348 nan 8.380 nan 0.000 0.426 64 L N 1.030 122.076 121.223 -0.295 0.000 2.261 64 L HA -0.123 4.222 4.340 0.009 0.000 0.216 64 L C 1.921 178.699 176.870 -0.154 0.000 1.114 64 L CA 1.007 55.706 54.840 -0.234 0.000 0.777 64 L CB -0.286 41.618 42.059 -0.258 0.000 0.910 64 L HN 0.164 nan 8.230 nan 0.000 0.440 65 K N 0.027 120.335 120.400 -0.153 0.000 2.280 65 K HA -0.136 4.189 4.320 0.009 0.000 0.202 65 K C 2.066 178.610 176.600 -0.092 0.000 1.047 65 K CA 0.805 57.022 56.287 -0.117 0.000 0.942 65 K CB -0.108 32.322 32.500 -0.117 0.000 0.739 65 K HN 0.309 nan 8.250 nan 0.000 0.457 66 R N 0.783 121.228 120.500 -0.093 0.000 2.193 66 R HA -0.089 4.256 4.340 0.009 0.000 0.229 66 R C 0.316 176.582 176.300 -0.057 0.000 1.110 66 R CA 0.857 56.914 56.100 -0.071 0.000 0.988 66 R CB -0.057 30.201 30.300 -0.069 0.000 0.871 66 R HN 0.115 nan 8.270 nan 0.000 0.458 67 D N -1.134 119.232 120.400 -0.058 0.000 2.593 67 D HA 0.051 4.696 4.640 0.009 0.000 0.251 67 D C 0.586 176.860 176.300 -0.044 0.000 1.140 67 D CA -0.413 53.561 54.000 -0.044 0.000 0.855 67 D CB 1.658 42.436 40.800 -0.037 0.000 1.267 67 D HN -0.061 nan 8.370 nan 0.000 0.532 68 S N 2.635 118.312 115.700 -0.038 0.000 2.419 68 S HA -0.149 4.326 4.470 0.009 0.000 0.233 68 S C 1.903 176.485 174.600 -0.029 0.000 1.016 68 S CA 0.926 59.103 58.200 -0.038 0.000 0.974 68 S CB -0.233 62.947 63.200 -0.034 0.000 0.786 68 S HN 0.472 nan 8.310 nan 0.000 0.492 69 A N 1.878 124.685 122.820 -0.020 0.000 2.014 69 A HA 0.027 4.352 4.320 0.009 0.000 0.218 69 A C 2.444 180.025 177.584 -0.006 0.000 1.163 69 A CA 1.719 53.750 52.037 -0.009 0.000 0.652 69 A CB -1.120 17.878 19.000 -0.002 0.000 0.808 69 A HN 0.775 nan 8.150 nan 0.000 0.449 70 T N -3.134 111.409 114.554 -0.019 0.000 3.044 70 T HA 0.537 4.892 4.350 0.009 0.000 0.250 70 T C 0.878 175.556 174.700 -0.037 0.000 1.081 70 T CA 0.443 62.532 62.100 -0.019 0.000 1.040 70 T CB -0.394 68.455 68.868 -0.032 0.000 0.962 70 T HN 0.589 nan 8.240 nan 0.000 0.506 71 A N 2.071 124.859 122.820 -0.053 0.000 2.531 71 A HA 0.505 4.830 4.320 0.009 0.000 0.236 71 A C 0.447 177.993 177.584 -0.064 0.000 1.062 71 A CA -0.436 51.556 52.037 -0.075 0.000 0.760 71 A CB -0.305 18.646 19.000 -0.081 0.000 0.995 71 A HN 0.615 nan 8.150 nan 0.000 0.501 72 L N 2.014 123.193 121.223 -0.074 0.000 2.490 72 L HA 0.047 4.393 4.340 0.009 0.000 0.274 72 L C 0.670 177.464 176.870 -0.128 0.000 1.201 72 L CA -0.131 54.670 54.840 -0.064 0.000 0.869 72 L CB 0.292 42.323 42.059 -0.047 0.000 1.123 72 L HN 0.789 nan 8.230 nan 0.000 0.484 73 D N 1.095 121.386 120.400 -0.183 0.000 2.394 73 D HA 0.058 4.703 4.640 0.009 0.000 0.226 73 D C -0.358 175.572 176.300 -0.615 0.000 0.990 73 D CA 1.113 54.892 54.000 -0.368 0.000 0.902 73 D CB 0.513 41.112 40.800 -0.336 0.000 1.038 73 D HN 0.319 nan 8.370 nan 0.000 0.499 74 Y N -0.193 119.870 120.300 -0.394 0.000 2.524 74 Y HA 0.422 4.977 4.550 0.009 0.000 0.347 74 Y C -0.401 175.424 175.900 -0.127 0.000 1.005 74 Y CA -0.995 56.894 58.100 -0.351 0.000 1.025 74 Y CB 2.410 40.439 38.460 -0.719 0.000 1.275 74 Y HN -0.414 nan 8.280 nan 0.000 0.460 75 V N 2.415 122.444 119.914 0.191 0.000 2.378 75 V HA 0.410 4.535 4.120 0.009 0.000 0.288 75 V C -0.543 175.703 176.094 0.254 0.000 1.016 75 V CA -0.659 61.787 62.300 0.243 0.000 0.840 75 V CB 1.479 33.431 31.823 0.214 0.000 0.994 75 V HN 0.830 nan 8.190 nan 0.000 0.431 76 S N 5.911 121.794 115.700 0.305 0.000 2.541 76 S HA 0.705 5.180 4.470 0.009 0.000 0.283 76 S C -0.338 174.294 174.600 0.053 0.000 1.196 76 S CA -0.360 57.984 58.200 0.241 0.000 1.062 76 S CB 1.034 64.479 63.200 0.408 0.000 1.009 76 S HN 0.539 nan 8.310 nan 0.000 0.502 77 I N 2.451 122.989 120.570 -0.054 0.000 2.439 77 I HA 0.301 4.477 4.170 0.009 0.000 0.285 77 I C -0.220 175.756 176.117 -0.235 0.000 1.021 77 I CA -0.576 60.637 61.300 -0.146 0.000 1.091 77 I CB 1.466 39.394 38.000 -0.121 0.000 1.242 77 I HN 0.825 nan 8.210 nan 0.000 0.439 78 C N 2.022 121.196 119.300 -0.210 0.000 2.887 78 C HA 0.490 4.955 4.460 0.009 0.000 0.240 78 C C 0.903 175.879 174.990 -0.023 0.000 1.872 78 C CA -0.797 58.149 59.018 -0.121 0.000 1.626 78 C CB -1.887 25.742 27.740 -0.184 0.000 3.115 78 C HN 0.689 nan 8.230 nan 0.000 0.488 79 S N 0.578 116.271 115.700 -0.011 0.000 2.661 79 S HA 0.704 5.179 4.470 0.009 0.000 0.265 79 S C -2.776 171.711 174.600 -0.187 0.000 1.225 79 S CA -0.924 57.237 58.200 -0.065 0.000 0.986 79 S CB -0.224 63.007 63.200 0.052 0.000 1.008 79 S HN 0.317 nan 8.310 nan 0.000 0.565 80 P HA 0.179 nan 4.420 nan 0.000 0.268 80 P C 0.378 177.107 177.300 -0.951 0.000 1.208 80 P CA -0.181 62.052 63.100 -1.445 0.000 0.777 80 P CB 0.287 31.073 31.700 -1.524 0.000 0.875 81 N N 1.232 119.398 118.700 -0.890 0.000 2.094 81 N HA -0.220 4.525 4.740 0.009 0.000 0.191 81 N C 1.683 176.982 175.510 -0.352 0.000 1.023 81 N CA 1.636 54.268 53.050 -0.697 0.000 0.857 81 N CB -1.185 37.264 38.487 -0.063 0.000 1.013 81 N HN 0.654 nan 8.380 nan 0.000 0.426 82 Y N -0.137 119.943 120.300 -0.367 0.000 2.483 82 Y HA 0.082 4.637 4.550 0.008 0.000 0.291 82 Y C 1.674 177.524 175.900 -0.084 0.000 1.143 82 Y CA 0.713 58.754 58.100 -0.098 0.000 1.289 82 Y CB -0.539 37.772 38.460 -0.249 0.000 0.983 82 Y HN -0.056 nan 8.280 nan 0.000 0.556 83 L N 0.019 120.741 121.223 -0.836 0.000 2.592 83 L HA 0.050 4.395 4.340 0.009 0.000 0.227 83 L C 2.053 178.726 176.870 -0.329 0.000 1.127 83 L CA 0.266 54.628 54.840 -0.796 0.000 0.884 83 L CB -0.504 40.943 42.059 -1.021 0.000 1.065 83 L HN 0.382 nan 8.230 nan 0.000 0.457 84 H N -1.456 117.514 119.070 -0.167 0.000 2.319 84 H HA -0.265 4.296 4.556 0.008 0.000 0.299 84 H C 2.014 177.338 175.328 -0.006 0.000 1.092 84 H CA 1.911 57.946 56.048 -0.022 0.000 1.302 84 H CB -0.011 29.786 29.762 0.057 0.000 1.373 84 H HN 0.291 nan 8.280 nan 0.000 0.497 85 Y N 2.238 122.577 120.300 0.065 0.000 2.053 85 Y HA -0.171 4.384 4.550 0.008 0.000 0.277 85 Y C -0.513 175.379 175.900 -0.014 0.000 1.159 85 Y CA 1.674 59.790 58.100 0.027 0.000 1.125 85 Y CB -0.936 37.533 38.460 0.014 0.000 0.969 85 Y HN 0.145 nan 8.280 nan 0.000 0.492 86 P HA -0.145 nan 4.420 nan 0.000 0.219 86 P C 0.756 178.029 177.300 -0.045 0.000 1.150 86 P CA 2.073 65.173 63.100 0.000 0.000 0.814 86 P CB -0.272 31.381 31.700 -0.078 0.000 0.787 87 H N -0.252 118.767 119.070 -0.086 0.000 2.353 87 H HA -0.041 4.520 4.556 0.008 0.000 0.300 87 H C 2.257 177.576 175.328 -0.015 0.000 1.090 87 H CA 0.785 56.793 56.048 -0.066 0.000 1.327 87 H CB -0.358 29.352 29.762 -0.086 0.000 1.383 87 H HN 0.058 nan 8.280 nan 0.000 0.508 88 I N 0.573 121.173 120.570 0.050 0.000 2.179 88 I HA -0.260 3.915 4.170 0.009 0.000 0.242 88 I C 2.801 178.879 176.117 -0.065 0.000 1.088 88 I CA 0.833 62.117 61.300 -0.026 0.000 1.357 88 I CB -0.291 37.639 38.000 -0.116 0.000 1.051 88 I HN 0.296 nan 8.210 nan 0.000 0.409 89 A N 0.804 123.529 122.820 -0.159 0.000 1.883 89 A HA -0.241 4.084 4.320 0.009 0.000 0.217 89 A C 2.536 180.124 177.584 0.008 0.000 1.186 89 A CA 2.157 54.119 52.037 -0.125 0.000 0.624 89 A CB -0.963 17.945 19.000 -0.154 0.000 0.822 89 A HN 0.450 nan 8.150 nan 0.000 0.444 90 A N -0.631 122.248 122.820 0.099 0.000 1.902 90 A HA 0.135 4.460 4.320 0.009 0.000 0.217 90 A C 2.441 180.116 177.584 0.153 0.000 1.181 90 A CA 1.956 54.109 52.037 0.193 0.000 0.623 90 A CB -1.424 17.852 19.000 0.460 0.000 0.818 90 A HN 0.762 nan 8.150 nan 0.000 0.443 91 G N -0.099 108.792 108.800 0.153 0.000 2.446 91 G HA2 -0.185 3.780 3.960 0.009 0.000 0.217 91 G HA3 -0.185 3.780 3.960 0.009 0.000 0.217 91 G C 1.568 176.492 174.900 0.040 0.000 1.168 91 G CA 1.099 46.269 45.100 0.117 0.000 0.771 91 G HN 0.431 nan 8.290 nan 0.000 0.551 92 L N -0.401 120.829 121.223 0.012 0.000 2.046 92 L HA -0.013 4.332 4.340 0.009 0.000 0.208 92 L C 3.089 179.945 176.870 -0.025 0.000 1.077 92 L CA 0.998 55.825 54.840 -0.022 0.000 0.747 92 L CB -0.285 41.749 42.059 -0.042 0.000 0.896 92 L HN 0.122 nan 8.230 nan 0.000 0.432 93 R N -0.253 120.241 120.500 -0.010 0.000 2.237 93 R HA -0.047 4.299 4.340 0.009 0.000 0.219 93 R C 2.034 178.315 176.300 -0.031 0.000 1.080 93 R CA 0.653 56.743 56.100 -0.016 0.000 0.995 93 R CB -0.126 30.174 30.300 0.001 0.000 0.875 93 R HN 0.337 nan 8.270 nan 0.000 0.462 94 L N -0.458 120.748 121.223 -0.029 0.000 2.552 94 L HA 0.081 4.426 4.340 0.009 0.000 0.227 94 L C 0.864 177.689 176.870 -0.075 0.000 1.146 94 L CA 0.534 55.336 54.840 -0.063 0.000 0.858 94 L CB 0.180 42.200 42.059 -0.064 0.000 0.969 94 L HN 0.482 nan 8.230 nan 0.000 0.451 95 G N -0.790 107.971 108.800 -0.065 0.000 2.140 95 G HA2 -0.216 3.749 3.960 0.009 0.000 0.211 95 G HA3 -0.216 3.749 3.960 0.009 0.000 0.211 95 G C -0.099 174.742 174.900 -0.099 0.000 1.013 95 G CA -0.169 44.884 45.100 -0.079 0.000 0.705 95 G HN 0.291 nan 8.290 nan 0.000 0.508 96 C N 0.666 119.913 119.300 -0.090 0.000 2.561 96 C HA 0.680 5.146 4.460 0.009 0.000 0.319 96 C C 0.299 175.222 174.990 -0.111 0.000 1.198 96 C CA -1.303 57.639 59.018 -0.126 0.000 1.665 96 C CB 1.531 29.224 27.740 -0.077 0.000 2.258 96 C HN 0.498 nan 8.230 nan 0.000 0.493 97 D N 0.779 121.060 120.400 -0.198 0.000 2.368 97 D HA 0.383 5.028 4.640 0.009 0.000 0.240 97 D C -0.431 175.928 176.300 0.099 0.000 1.169 97 D CA 0.260 54.224 54.000 -0.060 0.000 0.906 97 D CB 0.952 41.721 40.800 -0.052 0.000 1.187 97 D HN 0.225 nan 8.370 nan 0.000 0.435 98 V N 1.880 121.916 119.914 0.203 0.000 2.656 98 V HA 0.382 4.507 4.120 0.009 0.000 0.307 98 V C 0.012 176.264 176.094 0.263 0.000 1.051 98 V CA -0.729 61.686 62.300 0.192 0.000 0.893 98 V CB 1.910 33.788 31.823 0.090 0.000 0.999 98 V HN 0.326 nan 8.190 nan 0.000 0.426 99 I N 4.175 124.868 120.570 0.205 0.000 2.382 99 I HA 0.483 4.658 4.170 0.009 0.000 0.286 99 I C -0.464 175.709 176.117 0.093 0.000 1.002 99 I CA -0.200 61.178 61.300 0.130 0.000 1.135 99 I CB 1.470 39.452 38.000 -0.029 0.000 1.288 99 I HN 0.598 nan 8.210 nan 0.000 0.448 100 C N 6.203 125.541 119.300 0.064 0.000 2.507 100 C HA 0.457 4.922 4.460 0.009 0.000 0.319 100 C C 0.304 175.284 174.990 -0.016 0.000 1.208 100 C CA -0.452 58.541 59.018 -0.041 0.000 1.619 100 C CB 1.535 29.215 27.740 -0.100 0.000 2.230 100 C HN 0.691 nan 8.230 nan 0.000 0.492 101 E N 2.148 122.295 120.200 -0.090 0.000 2.409 101 E HA 0.181 4.536 4.350 0.009 0.000 0.257 101 E C -0.255 176.416 176.600 0.118 0.000 1.150 101 E CA 0.152 56.594 56.400 0.071 0.000 0.942 101 E CB 0.801 30.588 29.700 0.146 0.000 0.979 101 E HN 0.726 nan 8.360 nan 0.000 0.447 102 K N 0.986 121.493 120.400 0.179 0.000 2.098 102 K HA 0.373 4.698 4.320 0.009 0.000 0.257 102 K C -2.417 174.368 176.600 0.307 0.000 0.999 102 K CA -1.506 54.902 56.287 0.201 0.000 0.924 102 K CB -0.146 32.416 32.500 0.102 0.000 1.028 102 K HN 0.080 nan 8.250 nan 0.000 0.466 103 P HA -0.040 nan 4.420 nan 0.000 0.271 103 P C 0.199 177.697 177.300 0.330 0.000 1.216 103 P CA -0.516 62.738 63.100 0.257 0.000 0.771 103 P CB 0.882 32.727 31.700 0.242 0.000 0.864 104 L N 4.981 126.347 121.223 0.238 0.000 1.955 104 L HA -0.121 4.224 4.340 0.009 0.000 0.213 104 L C 0.776 177.825 176.870 0.299 0.000 1.072 104 L CA 2.236 57.221 54.840 0.242 0.000 0.755 104 L CB -0.523 41.617 42.059 0.134 0.000 0.888 104 L HN 0.436 nan 8.230 nan 0.000 0.432 105 V N -7.019 112.999 119.914 0.173 0.000 3.206 105 V HA 0.470 4.595 4.120 0.009 0.000 0.305 105 V C -2.347 173.720 176.094 -0.044 0.000 1.257 105 V CA -0.717 61.648 62.300 0.108 0.000 1.057 105 V CB 0.913 32.817 31.823 0.136 0.000 1.075 105 V HN 0.023 nan 8.190 nan 0.000 0.443 106 P HA 0.121 nan 4.420 nan 0.000 0.234 106 P C 0.502 177.651 177.300 -0.250 0.000 1.175 106 P CA 1.081 63.930 63.100 -0.419 0.000 0.801 106 P CB 0.286 31.274 31.700 -1.186 0.000 0.891 107 T N -4.292 110.146 114.554 -0.194 0.000 2.907 107 T HA 0.433 4.788 4.350 0.009 0.000 0.292 107 T C -2.335 172.322 174.700 -0.072 0.000 1.043 107 T CA -2.266 59.756 62.100 -0.130 0.000 1.003 107 T CB 2.510 71.294 68.868 -0.141 0.000 1.084 107 T HN -0.284 nan 8.240 nan 0.000 0.483 108 P HA -0.037 nan 4.420 nan 0.000 0.220 108 P C 0.920 178.204 177.300 -0.026 0.000 1.148 108 P CA 1.041 64.117 63.100 -0.040 0.000 0.803 108 P CB 0.218 31.887 31.700 -0.052 0.000 0.782 109 E N -0.520 119.657 120.200 -0.039 0.000 2.110 109 E HA -0.088 4.267 4.350 0.009 0.000 0.193 109 E C 2.225 178.820 176.600 -0.008 0.000 0.988 109 E CA 1.229 57.611 56.400 -0.031 0.000 0.804 109 E CB -0.877 28.793 29.700 -0.051 0.000 0.745 109 E HN 0.255 nan 8.360 nan 0.000 0.458 110 M N -0.235 119.356 119.600 -0.014 0.000 2.229 110 M HA -0.072 4.413 4.480 0.009 0.000 0.264 110 M C 1.944 178.344 176.300 0.167 0.000 1.063 110 M CA 0.980 56.319 55.300 0.066 0.000 1.114 110 M CB -0.136 32.484 32.600 0.033 0.000 1.387 110 M HN 0.136 nan 8.290 nan 0.000 0.420 111 L N -0.095 121.176 121.223 0.080 0.000 2.046 111 L HA -0.255 4.090 4.340 0.009 0.000 0.208 111 L C 1.933 178.836 176.870 0.055 0.000 1.077 111 L CA 1.062 55.940 54.840 0.064 0.000 0.747 111 L CB -0.817 41.260 42.059 0.030 0.000 0.896 111 L HN 0.283 nan 8.230 nan 0.000 0.432 112 D N -0.259 120.167 120.400 0.043 0.000 2.117 112 D HA -0.194 4.451 4.640 0.009 0.000 0.197 112 D C 2.287 178.619 176.300 0.053 0.000 0.987 112 D CA 1.146 55.165 54.000 0.033 0.000 0.829 112 D CB -0.148 40.662 40.800 0.017 0.000 0.961 112 D HN 0.412 nan 8.370 nan 0.000 0.460 113 Q N -0.014 119.844 119.800 0.096 0.000 2.079 113 Q HA -0.017 4.328 4.340 0.009 0.000 0.200 113 Q C 2.507 178.588 176.000 0.135 0.000 0.974 113 Q CA 0.603 56.491 55.803 0.142 0.000 0.840 113 Q CB -0.040 28.834 28.738 0.226 0.000 0.898 113 Q HN 0.289 nan 8.270 nan 0.000 0.430 114 L N 0.136 121.433 121.223 0.123 0.000 2.083 114 L HA -0.182 4.163 4.340 0.009 0.000 0.209 114 L C 2.490 179.349 176.870 -0.019 0.000 1.083 114 L CA 0.945 55.775 54.840 -0.017 0.000 0.752 114 L CB -0.605 41.415 42.059 -0.065 0.000 0.899 114 L HN 0.227 nan 8.230 nan 0.000 0.433 115 A N -0.300 122.521 122.820 0.002 0.000 1.972 115 A HA -0.138 4.188 4.320 0.009 0.000 0.219 115 A C 2.344 179.923 177.584 -0.009 0.000 1.169 115 A CA 1.608 53.639 52.037 -0.011 0.000 0.635 115 A CB -0.751 18.247 19.000 -0.003 0.000 0.810 115 A HN 0.201 nan 8.150 nan 0.000 0.446 116 V N 0.355 120.273 119.914 0.007 0.000 2.287 116 V HA -0.308 3.817 4.120 0.009 0.000 0.248 116 V C 2.409 178.500 176.094 -0.004 0.000 1.053 116 V CA 2.229 64.533 62.300 0.006 0.000 1.027 116 V CB -0.729 31.106 31.823 0.021 0.000 0.646 116 V HN 0.606 nan 8.190 nan 0.000 0.447 117 I N -0.322 120.242 120.570 -0.009 0.000 2.315 117 I HA -0.224 3.951 4.170 0.009 0.000 0.248 117 I C 2.522 178.617 176.117 -0.037 0.000 1.117 117 I CA 1.478 62.763 61.300 -0.025 0.000 1.404 117 I CB -0.519 37.452 38.000 -0.047 0.000 1.071 117 I HN 0.377 nan 8.210 nan 0.000 0.419 118 E N 0.858 121.031 120.200 -0.045 0.000 2.070 118 E HA -0.253 4.102 4.350 0.009 0.000 0.197 118 E C 2.369 178.944 176.600 -0.042 0.000 1.004 118 E CA 1.263 57.631 56.400 -0.053 0.000 0.805 118 E CB -0.121 29.542 29.700 -0.062 0.000 0.744 118 E HN 0.448 nan 8.360 nan 0.000 0.451 119 R N 0.661 121.142 120.500 -0.031 0.000 2.081 119 R HA -0.131 4.214 4.340 0.009 0.000 0.235 119 R C 2.216 178.501 176.300 -0.024 0.000 1.131 119 R CA 1.247 57.332 56.100 -0.026 0.000 0.960 119 R CB -0.139 30.150 30.300 -0.018 0.000 0.856 119 R HN 0.256 nan 8.270 nan 0.000 0.436 120 E N -0.445 119.742 120.200 -0.022 0.000 2.106 120 E HA -0.136 4.219 4.350 0.009 0.000 0.192 120 E C 1.725 178.309 176.600 -0.026 0.000 0.984 120 E CA 1.754 58.142 56.400 -0.020 0.000 0.806 120 E CB 0.067 29.759 29.700 -0.014 0.000 0.750 120 E HN 0.452 nan 8.360 nan 0.000 0.458 121 T N -2.629 111.905 114.554 -0.032 0.000 3.022 121 T HA 0.052 4.407 4.350 0.009 0.000 0.250 121 T C 0.500 175.174 174.700 -0.044 0.000 1.060 121 T CA 0.364 62.441 62.100 -0.038 0.000 1.013 121 T CB 0.261 69.103 68.868 -0.042 0.000 0.982 121 T HN -0.032 nan 8.240 nan 0.000 0.508 122 D N 0.674 121.048 120.400 -0.043 0.000 2.870 122 D HA -0.111 4.534 4.640 0.009 0.000 0.228 122 D C -0.465 175.801 176.300 -0.057 0.000 1.147 122 D CA 0.736 54.709 54.000 -0.046 0.000 0.757 122 D CB -0.679 40.096 40.800 -0.042 0.000 1.091 122 D HN 0.400 nan 8.370 nan 0.000 0.429 123 K N -0.129 120.233 120.400 -0.063 0.000 2.352 123 K HA 0.651 4.976 4.320 0.009 0.000 0.240 123 K C 0.484 177.031 176.600 -0.088 0.000 1.017 123 K CA -0.793 55.449 56.287 -0.075 0.000 0.851 123 K CB 1.735 34.191 32.500 -0.073 0.000 1.261 123 K HN 0.288 nan 8.250 nan 0.000 0.451 124 R N 0.223 120.659 120.500 -0.106 0.000 2.670 124 R HA 0.539 4.884 4.340 0.009 0.000 0.289 124 R C -1.002 175.171 176.300 -0.213 0.000 0.965 124 R CA -0.912 55.070 56.100 -0.197 0.000 0.899 124 R CB 0.996 31.116 30.300 -0.301 0.000 1.173 124 R HN 0.364 nan 8.270 nan 0.000 0.456 125 L N 3.390 124.473 121.223 -0.234 0.000 2.276 125 L HA 0.435 4.781 4.340 0.009 0.000 0.286 125 L C -1.560 175.156 176.870 -0.258 0.000 1.061 125 L CA -0.346 54.406 54.840 -0.148 0.000 0.807 125 L CB 0.563 42.571 42.059 -0.084 0.000 1.177 125 L HN 0.632 nan 8.230 nan 0.000 0.429 126 Y N 3.778 124.095 120.300 0.028 0.000 2.487 126 Y HA 0.460 5.015 4.550 0.008 0.000 0.337 126 Y C 0.269 176.185 175.900 0.027 0.000 1.076 126 Y CA -0.480 57.636 58.100 0.026 0.000 1.115 126 Y CB 1.593 40.049 38.460 -0.007 0.000 1.235 126 Y HN 0.663 nan 8.280 nan 0.000 0.468 127 N N 1.683 120.519 118.700 0.226 0.000 2.269 127 N HA 0.381 5.126 4.740 0.009 0.000 0.304 127 N C -1.441 174.156 175.510 0.145 0.000 1.072 127 N CA -0.635 52.504 53.050 0.147 0.000 0.802 127 N CB 1.036 39.595 38.487 0.120 0.000 1.348 127 N HN 0.466 nan 8.380 nan 0.000 0.484 128 I N 4.378 124.999 120.570 0.085 0.000 2.483 128 I HA 0.075 4.250 4.170 0.009 0.000 0.291 128 I C 0.079 176.189 176.117 -0.012 0.000 1.112 128 I CA 0.314 61.627 61.300 0.022 0.000 1.350 128 I CB -0.197 37.792 38.000 -0.018 0.000 1.419 128 I HN 0.462 nan 8.210 nan 0.000 0.523 129 L N 7.319 128.531 121.223 -0.019 0.000 2.784 129 L HA 0.159 4.505 4.340 0.009 0.000 0.241 129 L C 1.711 178.442 176.870 -0.231 0.000 1.352 129 L CA -0.266 54.468 54.840 -0.177 0.000 0.911 129 L CB 0.420 42.249 42.059 -0.383 0.000 1.227 129 L HN 0.564 nan 8.230 nan 0.000 0.501 130 Q N 0.714 120.420 119.800 -0.156 0.000 2.224 130 Q HA -0.127 4.218 4.340 0.009 0.000 0.203 130 Q C 1.534 177.483 176.000 -0.085 0.000 0.970 130 Q CA 1.520 57.270 55.803 -0.088 0.000 0.865 130 Q CB -0.021 28.642 28.738 -0.124 0.000 0.922 130 Q HN 0.628 nan 8.270 nan 0.000 0.445 131 L N 0.429 121.569 121.223 -0.137 0.000 2.275 131 L HA -0.043 4.302 4.340 0.009 0.000 0.215 131 L C 2.648 179.370 176.870 -0.246 0.000 1.119 131 L CA 0.815 55.569 54.840 -0.143 0.000 0.790 131 L CB -0.303 41.618 42.059 -0.230 0.000 0.919 131 L HN 0.172 nan 8.230 nan 0.000 0.443 132 R N -0.958 119.250 120.500 -0.486 0.000 2.241 132 R HA -0.111 4.234 4.340 0.009 0.000 0.224 132 R C 1.643 177.736 176.300 -0.345 0.000 1.101 132 R CA 0.674 56.305 56.100 -0.782 0.000 0.995 132 R CB -0.157 29.348 30.300 -1.324 0.000 0.870 132 R HN 0.468 nan 8.270 nan 0.000 0.463 133 H N -1.592 117.444 119.070 -0.056 0.000 2.553 133 H HA 0.054 4.615 4.556 0.009 0.000 0.265 133 H C 0.249 175.591 175.328 0.023 0.000 0.964 133 H CA 0.147 56.200 56.048 0.009 0.000 1.156 133 H CB -0.046 29.712 29.762 -0.005 0.000 1.411 133 H HN 0.087 nan 8.280 nan 0.000 0.558 134 H N 2.945 122.039 119.070 0.040 0.000 2.899 134 H HA -0.035 4.526 4.556 0.009 0.000 0.303 134 H C 1.495 176.833 175.328 0.017 0.000 1.042 134 H CA 0.132 56.191 56.048 0.019 0.000 1.479 134 H CB 0.941 30.673 29.762 -0.051 0.000 1.493 134 H HN 0.232 nan 8.280 nan 0.000 0.534 135 Q N 4.877 124.789 119.800 0.187 0.000 2.133 135 Q HA -0.202 4.143 4.340 0.009 0.000 0.208 135 Q C 1.507 177.632 176.000 0.208 0.000 0.991 135 Q CA 1.984 57.891 55.803 0.173 0.000 0.867 135 Q CB -0.173 28.617 28.738 0.087 0.000 0.911 135 Q HN 0.799 nan 8.270 nan 0.000 0.417 136 A N 0.784 123.809 122.820 0.341 0.000 1.898 136 A HA -0.113 4.213 4.320 0.009 0.000 0.216 136 A C 2.240 179.805 177.584 -0.032 0.000 1.181 136 A CA 1.327 53.434 52.037 0.117 0.000 0.620 136 A CB -0.619 18.440 19.000 0.099 0.000 0.819 136 A HN 0.450 nan 8.150 nan 0.000 0.442 137 I N -0.236 120.265 120.570 -0.116 0.000 2.179 137 I HA -0.261 3.914 4.170 0.009 0.000 0.242 137 I C 2.293 178.385 176.117 -0.042 0.000 1.088 137 I CA 1.315 62.519 61.300 -0.161 0.000 1.357 137 I CB -0.384 37.483 38.000 -0.222 0.000 1.051 137 I HN 0.303 nan 8.210 nan 0.000 0.409 138 I N 0.961 121.568 120.570 0.063 0.000 2.151 138 I HA -0.337 3.838 4.170 0.009 0.000 0.243 138 I C 2.844 178.934 176.117 -0.045 0.000 1.080 138 I CA 1.507 62.837 61.300 0.051 0.000 1.339 138 I CB -0.565 37.497 38.000 0.104 0.000 1.039 138 I HN 0.214 nan 8.210 nan 0.000 0.409 139 A N 0.648 123.454 122.820 -0.023 0.000 1.883 139 A HA -0.231 4.094 4.320 0.009 0.000 0.217 139 A C 2.261 179.786 177.584 -0.098 0.000 1.186 139 A CA 1.723 53.735 52.037 -0.041 0.000 0.624 139 A CB -0.814 18.184 19.000 -0.002 0.000 0.822 139 A HN 0.395 nan 8.150 nan 0.000 0.444 140 L N -0.011 121.130 121.223 -0.137 0.000 2.093 140 L HA -0.075 4.270 4.340 0.009 0.000 0.208 140 L C 2.298 178.971 176.870 -0.329 0.000 1.085 140 L CA 2.528 57.238 54.840 -0.216 0.000 0.755 140 L CB -0.530 41.387 42.059 -0.237 0.000 0.904 140 L HN 0.486 nan 8.230 nan 0.000 0.435 141 K N -0.362 119.820 120.400 -0.364 0.000 2.103 141 K HA -0.223 4.102 4.320 0.009 0.000 0.207 141 K C 1.679 178.079 176.600 -0.332 0.000 1.048 141 K CA 1.860 57.866 56.287 -0.469 0.000 0.930 141 K CB -0.313 31.811 32.500 -0.626 0.000 0.716 141 K HN 0.652 nan 8.250 nan 0.000 0.444 142 D N 0.238 120.501 120.400 -0.227 0.000 2.183 142 D HA -0.177 4.468 4.640 0.009 0.000 0.205 142 D C 1.777 178.010 176.300 -0.110 0.000 0.962 142 D CA 0.856 54.765 54.000 -0.152 0.000 0.849 142 D CB -0.298 40.441 40.800 -0.101 0.000 0.978 142 D HN 0.175 nan 8.370 nan 0.000 0.488 143 K N 0.880 121.216 120.400 -0.107 0.000 2.063 143 K HA -0.111 4.214 4.320 0.009 0.000 0.208 143 K C 2.140 178.712 176.600 -0.047 0.000 1.048 143 K CA 1.169 57.419 56.287 -0.062 0.000 0.928 143 K CB 0.001 32.469 32.500 -0.055 0.000 0.713 143 K HN 0.016 nan 8.250 nan 0.000 0.442 144 V N 1.076 120.908 119.914 -0.138 0.000 2.343 144 V HA -0.234 3.892 4.120 0.009 0.000 0.247 144 V C 2.433 178.522 176.094 -0.009 0.000 1.051 144 V CA 1.980 64.227 62.300 -0.089 0.000 1.036 144 V CB -0.629 31.005 31.823 -0.315 0.000 0.654 144 V HN 0.454 nan 8.190 nan 0.000 0.451 145 A N 1.231 124.003 122.820 -0.080 0.000 1.897 145 A HA -0.192 4.133 4.320 0.009 0.000 0.215 145 A C 2.368 179.942 177.584 -0.016 0.000 1.181 145 A CA 1.753 53.756 52.037 -0.056 0.000 0.620 145 A CB -0.434 18.505 19.000 -0.103 0.000 0.821 145 A HN 0.690 nan 8.150 nan 0.000 0.443 146 R N -1.058 119.433 120.500 -0.015 0.000 2.119 146 R HA 0.099 4.444 4.340 0.009 0.000 0.222 146 R C 1.877 178.193 176.300 0.027 0.000 1.088 146 R CA 1.517 57.618 56.100 0.001 0.000 0.984 146 R CB -0.728 29.569 30.300 -0.005 0.000 0.884 146 R HN 0.375 nan 8.270 nan 0.000 0.447 147 E N 1.742 121.974 120.200 0.053 0.000 2.150 147 E HA -0.068 4.288 4.350 0.009 0.000 0.193 147 E C 1.608 178.252 176.600 0.073 0.000 0.985 147 E CA 1.682 58.130 56.400 0.080 0.000 0.814 147 E CB -0.820 28.966 29.700 0.142 0.000 0.752 147 E HN 0.628 nan 8.360 nan 0.000 0.466 148 K N 0.840 121.288 120.400 0.079 0.000 3.196 148 K HA -0.158 4.167 4.320 0.009 0.000 0.261 148 K C 0.897 177.517 176.600 0.033 0.000 0.872 148 K CA 1.382 57.703 56.287 0.057 0.000 0.645 148 K CB -2.893 29.625 32.500 0.030 0.000 1.433 148 K HN 1.584 nan 8.250 nan 0.000 0.471 149 S N -0.225 115.499 115.700 0.040 0.000 2.580 149 S HA 0.430 4.905 4.470 0.009 0.000 0.261 149 S C -0.488 174.071 174.600 -0.068 0.000 1.366 149 S CA -0.113 58.083 58.200 -0.006 0.000 0.996 149 S CB 1.035 64.232 63.200 -0.005 0.000 0.902 149 S HN 0.502 nan 8.310 nan 0.000 0.566 150 P HA 0.272 nan 4.420 nan 0.000 0.267 150 P C -0.519 176.504 177.300 -0.462 0.000 1.289 150 P CA 0.208 63.116 63.100 -0.320 0.000 0.866 150 P CB -0.002 31.449 31.700 -0.414 0.000 1.309 151 H N 0.129 119.150 119.070 -0.080 0.000 2.524 151 H HA 0.367 4.924 4.556 0.001 0.000 0.353 151 H C 0.317 175.546 175.328 -0.166 0.000 1.136 151 H CA -0.710 55.279 56.048 -0.099 0.000 1.193 151 H CB 2.033 31.730 29.762 -0.108 0.000 1.558 151 H HN -0.105 nan 8.280 nan 0.000 0.515 152 K N 1.726 122.138 120.400 0.021 0.000 2.258 152 K HA 0.127 4.452 4.320 0.009 0.000 0.264 152 K C -0.444 176.092 176.600 -0.106 0.000 1.007 152 K CA -0.151 56.136 56.287 -0.000 0.000 0.941 152 K CB 0.577 33.117 32.500 0.068 0.000 0.966 152 K HN 0.408 nan 8.250 nan 0.000 0.480 153 Y N 1.095 121.395 120.300 0.001 0.000 2.346 153 Y HA 0.014 4.572 4.550 0.014 0.000 0.330 153 Y C 0.821 176.665 175.900 -0.093 0.000 1.178 153 Y CA 0.033 58.110 58.100 -0.038 0.000 1.331 153 Y CB 0.678 39.108 38.460 -0.051 0.000 1.253 153 Y HN 0.324 nan 8.280 nan 0.000 0.529 154 E N 2.691 122.948 120.200 0.095 0.000 2.109 154 E HA 0.370 4.725 4.350 0.009 0.000 0.278 154 E C -1.215 175.419 176.600 0.058 0.000 0.954 154 E CA -0.426 56.011 56.400 0.062 0.000 0.779 154 E CB 1.829 31.563 29.700 0.056 0.000 1.093 154 E HN 0.308 nan 8.360 nan 0.000 0.401 155 V N 3.333 123.267 119.914 0.033 0.000 2.487 155 V HA 0.278 4.403 4.120 0.009 0.000 0.298 155 V C -0.507 175.645 176.094 0.097 0.000 1.028 155 V CA -0.897 61.428 62.300 0.041 0.000 0.860 155 V CB 2.097 33.894 31.823 -0.043 0.000 0.991 155 V HN 0.464 nan 8.190 nan 0.000 0.427 156 D N 3.825 124.281 120.400 0.093 0.000 2.391 156 D HA 0.591 5.236 4.640 0.009 0.000 0.245 156 D C -0.784 175.598 176.300 0.137 0.000 1.069 156 D CA -0.078 53.988 54.000 0.109 0.000 0.831 156 D CB 2.363 43.167 40.800 0.005 0.000 1.204 156 D HN 0.463 nan 8.370 nan 0.000 0.503 157 L N 1.892 123.252 121.223 0.230 0.000 2.356 157 L HA 0.591 4.936 4.340 0.009 0.000 0.277 157 L C -1.066 175.920 176.870 0.194 0.000 0.996 157 L CA -0.137 54.793 54.840 0.150 0.000 0.822 157 L CB 1.618 43.750 42.059 0.122 0.000 1.256 157 L HN 0.234 nan 8.230 nan 0.000 0.413 158 T N 3.891 118.498 114.554 0.088 0.000 2.879 158 T HA 0.361 4.716 4.350 0.009 0.000 0.290 158 T C -1.704 173.059 174.700 0.104 0.000 0.993 158 T CA -0.263 61.928 62.100 0.151 0.000 0.975 158 T CB 1.021 70.001 68.868 0.186 0.000 0.981 158 T HN 0.479 nan 8.240 nan 0.000 0.439 159 Y N 3.830 124.138 120.300 0.013 0.000 2.317 159 Y HA 0.647 5.202 4.550 0.008 0.000 0.325 159 Y C -1.642 174.329 175.900 0.119 0.000 1.066 159 Y CA -0.984 57.086 58.100 -0.049 0.000 1.203 159 Y CB 0.662 38.955 38.460 -0.278 0.000 1.127 159 Y HN 0.606 nan 8.280 nan 0.000 0.451 160 I N 5.427 125.898 120.570 -0.165 0.000 2.418 160 I HA 0.354 4.529 4.170 0.009 0.000 0.287 160 I C -0.516 175.427 176.117 -0.289 0.000 1.008 160 I CA -0.593 60.664 61.300 -0.072 0.000 1.104 160 I CB 2.241 40.377 38.000 0.226 0.000 1.264 160 I HN 0.567 nan 8.210 nan 0.000 0.438 161 T N 4.606 118.967 114.554 -0.321 0.000 2.930 161 T HA 0.283 4.638 4.350 0.009 0.000 0.313 161 T C -0.293 174.302 174.700 -0.175 0.000 1.019 161 T CA -0.377 61.542 62.100 -0.300 0.000 1.004 161 T CB 0.595 69.210 68.868 -0.423 0.000 0.987 161 T HN 0.507 nan 8.240 nan 0.000 0.456 162 S N 5.420 121.063 115.700 -0.095 0.000 2.596 162 S HA 0.221 4.696 4.470 0.009 0.000 0.298 162 S C 0.188 174.727 174.600 -0.102 0.000 1.255 162 S CA -0.178 57.983 58.200 -0.065 0.000 1.083 162 S CB 0.027 63.220 63.200 -0.013 0.000 0.837 162 S HN 0.474 nan 8.310 nan 0.000 0.499 163 R N 2.156 122.555 120.500 -0.170 0.000 2.437 163 R HA 0.474 4.819 4.340 0.009 0.000 0.310 163 R C 0.726 176.960 176.300 -0.109 0.000 0.955 163 R CA -0.538 55.412 56.100 -0.250 0.000 0.851 163 R CB 1.281 31.124 30.300 -0.761 0.000 1.161 163 R HN 0.726 nan 8.270 nan 0.000 0.446 164 G N 0.778 109.603 108.800 0.042 0.000 2.611 164 G HA2 -0.102 3.863 3.960 0.009 0.000 0.273 164 G HA3 -0.102 3.863 3.960 0.009 0.000 0.273 164 G C 0.884 175.769 174.900 -0.024 0.000 1.305 164 G CA -0.397 44.770 45.100 0.112 0.000 1.010 164 G HN 0.712 nan 8.290 nan 0.000 0.509 165 N N -0.488 118.264 118.700 0.085 0.000 2.205 165 N HA -0.126 4.619 4.740 0.009 0.000 0.186 165 N C 2.010 177.526 175.510 0.009 0.000 1.015 165 N CA 1.860 54.937 53.050 0.045 0.000 0.862 165 N CB -0.161 38.380 38.487 0.091 0.000 0.986 165 N HN 0.810 nan 8.380 nan 0.000 0.429 166 W N 0.567 121.890 121.300 0.039 0.000 2.350 166 W HA -0.234 4.431 4.660 0.008 0.000 0.289 166 W C 1.621 178.144 176.519 0.007 0.000 1.215 166 W CA 0.255 57.611 57.345 0.018 0.000 1.236 166 W CB -1.450 28.019 29.460 0.016 0.000 1.130 166 W HN 0.084 nan 8.180 nan 0.000 0.541 167 Y N 1.856 121.264 120.300 -1.487 0.000 2.181 167 Y HA -0.148 4.407 4.550 0.009 0.000 0.288 167 Y C 2.614 178.059 175.900 -0.758 0.000 1.146 167 Y CA 2.589 59.718 58.100 -1.618 0.000 1.164 167 Y CB -0.676 36.892 38.460 -1.487 0.000 0.982 167 Y HN -0.170 nan 8.280 nan 0.000 0.515 168 L N 0.223 121.232 121.223 -0.357 0.000 2.376 168 L HA -0.123 4.222 4.340 0.009 0.000 0.219 168 L C 1.873 178.596 176.870 -0.246 0.000 1.133 168 L CA 0.636 55.290 54.840 -0.311 0.000 0.816 168 L CB -0.316 41.587 42.059 -0.259 0.000 0.933 168 L HN 0.108 nan 8.230 nan 0.000 0.449 169 K N -0.066 120.228 120.400 -0.178 0.000 2.418 169 K HA 0.073 4.398 4.320 0.009 0.000 0.195 169 K C 1.227 177.779 176.600 -0.080 0.000 1.035 169 K CA 0.292 56.529 56.287 -0.083 0.000 1.003 169 K CB -0.047 32.457 32.500 0.006 0.000 0.793 169 K HN 0.361 nan 8.250 nan 0.000 0.494 170 S N 0.562 116.155 115.700 -0.177 0.000 2.655 170 S HA 0.101 4.576 4.470 0.009 0.000 0.265 170 S C 1.396 175.858 174.600 -0.229 0.000 1.240 170 S CA -0.831 57.276 58.200 -0.155 0.000 0.986 170 S CB 0.357 63.410 63.200 -0.243 0.000 0.985 170 S HN 0.471 nan 8.310 nan 0.000 0.562 171 W N 0.429 121.656 121.300 -0.122 0.000 2.387 171 W HA -0.045 4.620 4.660 0.008 0.000 0.272 171 W C 0.872 177.243 176.519 -0.247 0.000 1.224 171 W CA 0.843 58.097 57.345 -0.152 0.000 1.210 171 W CB -0.860 28.566 29.460 -0.057 0.000 1.125 171 W HN 0.652 nan 8.180 nan 0.000 0.572 172 K N 0.681 120.391 120.400 -1.150 0.000 2.365 172 K HA 0.019 4.344 4.320 0.009 0.000 0.199 172 K C 2.309 178.396 176.600 -0.855 0.000 1.045 172 K CA 1.161 56.650 56.287 -1.330 0.000 0.962 172 K CB -0.382 31.017 32.500 -1.835 0.000 0.759 172 K HN 0.249 nan 8.250 nan 0.000 0.469 173 G N 0.379 108.767 108.800 -0.687 0.000 3.088 173 G HA2 -0.089 3.876 3.960 0.009 0.000 0.217 173 G HA3 -0.089 3.876 3.960 0.009 0.000 0.217 173 G C -0.415 174.335 174.900 -0.251 0.000 1.159 173 G CA -0.212 44.630 45.100 -0.431 0.000 0.760 173 G HN 0.079 nan 8.290 nan 0.000 0.550 174 D N 0.416 120.693 120.400 -0.204 0.000 2.427 174 D HA 0.316 4.961 4.640 0.009 0.000 0.226 174 D C -1.579 174.632 176.300 -0.148 0.000 1.076 174 D CA -2.354 51.557 54.000 -0.147 0.000 0.849 174 D CB 2.234 42.955 40.800 -0.131 0.000 1.052 174 D HN -0.084 nan 8.370 nan 0.000 0.515 175 P HA -0.087 nan 4.420 nan 0.000 0.218 175 P C 1.046 178.272 177.300 -0.123 0.000 1.146 175 P CA 0.893 63.944 63.100 -0.081 0.000 0.813 175 P CB 0.281 31.960 31.700 -0.035 0.000 0.778 176 R N -0.640 119.761 120.500 -0.166 0.000 2.275 176 R HA 0.079 4.424 4.340 0.009 0.000 0.199 176 R C 1.783 177.794 176.300 -0.483 0.000 0.989 176 R CA 0.741 56.718 56.100 -0.206 0.000 1.016 176 R CB -0.033 30.172 30.300 -0.159 0.000 0.918 176 R HN 0.298 nan 8.270 nan 0.000 0.473 177 K N -0.488 119.623 120.400 -0.482 0.000 2.313 177 K HA 0.041 4.367 4.320 0.009 0.000 0.197 177 K C 1.956 178.299 176.600 -0.429 0.000 1.061 177 K CA 0.962 56.945 56.287 -0.507 0.000 0.980 177 K CB 0.503 32.857 32.500 -0.243 0.000 0.888 177 K HN 0.042 nan 8.250 nan 0.000 0.502 178 S N -0.050 115.490 115.700 -0.267 0.000 2.483 178 S HA 0.013 4.489 4.470 0.009 0.000 0.221 178 S C 0.580 175.147 174.600 -0.056 0.000 1.030 178 S CA -0.118 58.086 58.200 0.008 0.000 0.925 178 S CB -0.308 62.884 63.200 -0.013 0.000 0.795 178 S HN 0.276 nan 8.310 nan 0.000 0.511 179 F N 1.362 121.373 119.950 0.102 0.000 2.953 179 F HA 0.039 4.571 4.527 0.008 0.000 0.292 179 F C 0.988 176.827 175.800 0.065 0.000 0.747 179 F CA 0.753 58.793 58.000 0.068 0.000 1.222 179 F CB -2.025 37.016 39.000 0.068 0.000 1.457 179 F HN 0.841 nan 8.300 nan 0.000 0.383 180 G N -1.307 107.591 108.800 0.163 0.000 2.661 180 G HA2 0.071 4.036 3.960 0.009 0.000 0.685 180 G HA3 0.071 4.036 3.960 0.009 0.000 0.685 180 G C 0.310 175.295 174.900 0.141 0.000 1.298 180 G CA -0.637 44.536 45.100 0.121 0.000 0.855 180 G HN 0.571 nan 8.290 nan 0.000 0.560 181 V N 0.913 120.905 119.914 0.130 0.000 2.231 181 V HA -0.152 3.973 4.120 0.009 0.000 0.248 181 V C 3.467 179.675 176.094 0.189 0.000 1.054 181 V CA 3.830 66.223 62.300 0.156 0.000 1.015 181 V CB -1.392 30.525 31.823 0.157 0.000 0.638 181 V HN 1.899 nan 8.190 nan 0.000 0.444 182 A N -0.802 122.140 122.820 0.203 0.000 1.933 182 A HA -0.207 4.119 4.320 0.009 0.000 0.218 182 A C 2.367 180.100 177.584 0.249 0.000 1.175 182 A CA 2.474 54.645 52.037 0.224 0.000 0.628 182 A CB -0.860 18.244 19.000 0.173 0.000 0.814 182 A HN 0.537 nan 8.150 nan 0.000 0.444 183 T N -0.199 114.482 114.554 0.212 0.000 2.812 183 T HA -0.094 4.261 4.350 0.009 0.000 0.264 183 T C 1.983 176.827 174.700 0.240 0.000 1.042 183 T CA 1.522 63.754 62.100 0.221 0.000 1.140 183 T CB -0.316 68.689 68.868 0.228 0.000 0.870 183 T HN 0.594 nan 8.240 nan 0.000 0.445 184 N N 0.707 119.549 118.700 0.237 0.000 2.173 184 N HA 0.051 4.796 4.740 0.009 0.000 0.184 184 N C 1.598 177.244 175.510 0.226 0.000 1.025 184 N CA 0.877 54.069 53.050 0.235 0.000 0.852 184 N CB -0.127 38.475 38.487 0.192 0.000 0.998 184 N HN 0.186 nan 8.380 nan 0.000 0.427 185 I N -0.867 119.839 120.570 0.227 0.000 2.731 185 I HA 0.165 4.340 4.170 0.009 0.000 0.260 185 I C 1.880 178.157 176.117 0.268 0.000 1.138 185 I CA 0.915 62.379 61.300 0.274 0.000 1.461 185 I CB -0.943 37.222 38.000 0.275 0.000 1.128 185 I HN 0.212 nan 8.210 nan 0.000 0.438 186 G N 0.065 108.953 108.800 0.146 0.000 2.796 186 G HA2 -0.016 3.949 3.960 0.009 0.000 0.210 186 G HA3 -0.016 3.949 3.960 0.009 0.000 0.210 186 G C 1.677 176.416 174.900 -0.270 0.000 1.146 186 G CA 0.300 45.310 45.100 -0.151 0.000 0.779 186 G HN 0.163 nan 8.290 nan 0.000 0.535 187 V N 1.765 121.737 119.914 0.097 0.000 2.324 187 V HA -0.262 3.863 4.120 0.009 0.000 0.250 187 V C 2.594 178.737 176.094 0.082 0.000 1.060 187 V CA 2.984 65.398 62.300 0.190 0.000 1.042 187 V CB -0.604 31.338 31.823 0.199 0.000 0.650 187 V HN 0.817 nan 8.190 nan 0.000 0.450 188 H N -3.020 115.936 119.070 -0.191 0.000 2.470 188 H HA -0.009 4.552 4.556 0.009 0.000 0.289 188 H C 1.998 177.099 175.328 -0.379 0.000 1.033 188 H CA 1.446 57.319 56.048 -0.293 0.000 1.331 188 H CB -0.559 28.982 29.762 -0.368 0.000 1.414 188 H HN 0.436 nan 8.280 nan 0.000 0.545 189 F N 0.890 120.404 119.950 -0.727 0.000 2.146 189 F HA -0.108 4.424 4.527 0.008 0.000 0.298 189 F C 1.713 177.310 175.800 -0.337 0.000 1.096 189 F CA 0.890 58.533 58.000 -0.594 0.000 1.275 189 F CB -0.802 37.790 39.000 -0.681 0.000 1.008 189 F HN 0.135 nan 8.300 nan 0.000 0.480 190 Y N 0.044 120.359 120.300 0.024 0.000 2.224 190 Y HA -0.229 4.326 4.550 0.008 0.000 0.289 190 Y C 2.298 178.259 175.900 0.102 0.000 1.146 190 Y CA 1.193 59.330 58.100 0.061 0.000 1.182 190 Y CB -1.344 37.128 38.460 0.019 0.000 0.983 190 Y HN 0.117 nan 8.280 nan 0.000 0.524 191 D N -0.265 120.238 120.400 0.172 0.000 2.117 191 D HA -0.208 4.437 4.640 0.009 0.000 0.198 191 D C 2.322 178.647 176.300 0.042 0.000 0.982 191 D CA 1.223 55.296 54.000 0.121 0.000 0.828 191 D CB -0.240 40.559 40.800 -0.002 0.000 0.967 191 D HN 0.273 nan 8.370 nan 0.000 0.464 192 M N -0.225 119.341 119.600 -0.057 0.000 2.108 192 M HA -0.162 4.324 4.480 0.009 0.000 0.261 192 M C 1.814 178.079 176.300 -0.058 0.000 1.066 192 M CA 1.321 56.565 55.300 -0.093 0.000 1.107 192 M CB -0.100 32.404 32.600 -0.161 0.000 1.356 192 M HN 0.149 nan 8.290 nan 0.000 0.406 193 L N -0.804 120.405 121.223 -0.023 0.000 2.056 193 L HA -0.236 4.109 4.340 0.009 0.000 0.207 193 L C 2.656 179.329 176.870 -0.329 0.000 1.078 193 L CA 1.562 56.336 54.840 -0.110 0.000 0.749 193 L CB -1.134 40.850 42.059 -0.125 0.000 0.901 193 L HN 0.441 nan 8.230 nan 0.000 0.433 194 H N 0.021 118.931 119.070 -0.267 0.000 2.319 194 H HA -0.282 4.279 4.556 0.009 0.000 0.299 194 H C 2.048 177.275 175.328 -0.168 0.000 1.092 194 H CA 1.881 57.801 56.048 -0.214 0.000 1.302 194 H CB -0.401 29.268 29.762 -0.156 0.000 1.373 194 H HN 0.291 nan 8.280 nan 0.000 0.497 195 F N -0.034 119.624 119.950 -0.488 0.000 2.171 195 F HA -0.118 4.415 4.527 0.010 0.000 0.300 195 F C 1.998 177.506 175.800 -0.488 0.000 1.090 195 F CA 1.501 59.189 58.000 -0.520 0.000 1.293 195 F CB -0.034 38.743 39.000 -0.371 0.000 1.013 195 F HN 0.196 nan 8.300 nan 0.000 0.486 196 I N -1.492 118.761 120.570 -0.529 0.000 2.494 196 I HA -0.164 4.011 4.170 0.009 0.000 0.250 196 I C 1.010 176.629 176.117 -0.830 0.000 1.112 196 I CA 0.825 61.624 61.300 -0.835 0.000 1.438 196 I CB -0.200 37.135 38.000 -1.108 0.000 1.111 196 I HN 0.005 nan 8.210 nan 0.000 0.431 197 F N 0.423 120.174 119.950 -0.332 0.000 2.682 197 F HA 0.464 4.995 4.527 0.007 0.000 0.308 197 F C 1.241 176.986 175.800 -0.092 0.000 1.093 197 F CA 0.196 58.067 58.000 -0.216 0.000 1.244 197 F CB 0.135 38.993 39.000 -0.237 0.000 1.052 197 F HN 0.094 nan 8.300 nan 0.000 0.573 198 G N 0.738 109.520 108.800 -0.030 0.000 2.508 198 G HA2 -0.192 3.773 3.960 0.009 0.000 0.220 198 G HA3 -0.192 3.773 3.960 0.009 0.000 0.220 198 G C -0.449 174.639 174.900 0.315 0.000 1.287 198 G CA -1.025 44.104 45.100 0.049 0.000 0.916 198 G HN 0.082 nan 8.290 nan 0.000 0.574 199 K N -0.217 120.365 120.400 0.302 0.000 2.295 199 K HA 0.450 4.775 4.320 0.009 0.000 0.270 199 K C 0.142 176.984 176.600 0.404 0.000 1.011 199 K CA -0.545 55.968 56.287 0.376 0.000 0.953 199 K CB 1.386 34.042 32.500 0.260 0.000 0.956 199 K HN 0.492 nan 8.250 nan 0.000 0.477 200 L N 2.866 124.353 121.223 0.440 0.000 2.367 200 L HA 0.000 4.345 4.340 0.009 0.000 0.275 200 L C 0.705 177.555 176.870 -0.034 0.000 1.129 200 L CA 0.836 55.662 54.840 -0.024 0.000 0.839 200 L CB 0.790 42.767 42.059 -0.137 0.000 1.133 200 L HN 0.635 nan 8.230 nan 0.000 0.453 201 Q N 3.958 123.700 119.800 -0.096 0.000 2.431 201 Q HA 0.327 4.672 4.340 0.009 0.000 0.244 201 Q C -0.189 175.780 176.000 -0.052 0.000 0.880 201 Q CA 0.222 56.002 55.803 -0.038 0.000 0.954 201 Q CB 0.813 29.556 28.738 0.008 0.000 1.105 201 Q HN 0.541 nan 8.270 nan 0.000 0.558 202 R N 0.647 121.091 120.500 -0.093 0.000 2.698 202 R HA 0.419 4.764 4.340 0.009 0.000 0.275 202 R C -1.387 174.854 176.300 -0.098 0.000 1.001 202 R CA -0.668 55.404 56.100 -0.046 0.000 0.896 202 R CB 1.585 31.920 30.300 0.058 0.000 1.218 202 R HN -0.091 nan 8.270 nan 0.000 0.462 203 N N 1.729 120.400 118.700 -0.048 0.000 2.581 203 N HA 0.273 5.018 4.740 0.009 0.000 0.279 203 N C -1.805 173.710 175.510 0.010 0.000 1.124 203 N CA -0.204 52.814 53.050 -0.054 0.000 0.833 203 N CB 1.705 40.126 38.487 -0.110 0.000 1.338 203 N HN 0.270 nan 8.380 nan 0.000 0.533 204 V N 2.437 122.381 119.914 0.049 0.000 2.735 204 V HA 0.579 4.704 4.120 0.009 0.000 0.310 204 V C -0.309 175.704 176.094 -0.134 0.000 1.061 204 V CA -0.774 61.522 62.300 -0.007 0.000 0.913 204 V CB 2.200 34.044 31.823 0.035 0.000 1.005 204 V HN 0.297 nan 8.190 nan 0.000 0.428 205 V N 3.467 123.300 119.914 -0.134 0.000 2.495 205 V HA 0.404 4.529 4.120 0.009 0.000 0.298 205 V C 0.216 176.218 176.094 -0.154 0.000 1.031 205 V CA -0.304 61.906 62.300 -0.150 0.000 0.871 205 V CB 1.344 33.182 31.823 0.026 0.000 0.988 205 V HN 0.995 nan 8.190 nan 0.000 0.432 206 H N 3.247 122.322 119.070 0.008 0.000 2.604 206 H HA 0.386 4.947 4.556 0.008 0.000 0.273 206 H C -0.256 175.177 175.328 0.175 0.000 0.971 206 H CA 0.367 56.452 56.048 0.063 0.000 1.249 206 H CB 0.865 30.649 29.762 0.037 0.000 1.449 206 H HN 0.507 nan 8.280 nan 0.000 0.512 207 F N 0.370 120.363 119.950 0.072 0.000 2.672 207 F HA 0.408 4.940 4.527 0.008 0.000 0.311 207 F C -1.520 174.316 175.800 0.060 0.000 1.113 207 F CA -0.594 57.450 58.000 0.074 0.000 0.996 207 F CB 2.331 41.389 39.000 0.096 0.000 1.286 207 F HN -0.254 nan 8.300 nan 0.000 0.441 208 T N 3.543 117.683 114.554 -0.690 0.000 3.172 208 T HA 0.640 4.996 4.350 0.009 0.000 0.320 208 T C -1.413 172.966 174.700 -0.535 0.000 1.085 208 T CA 0.072 61.967 62.100 -0.341 0.000 1.052 208 T CB 0.977 69.779 68.868 -0.110 0.000 1.107 208 T HN 1.065 nan 8.240 nan 0.000 0.458 209 S N 2.715 118.302 115.700 -0.188 0.000 2.794 209 S HA 0.489 4.965 4.470 0.009 0.000 0.299 209 S C 0.891 175.528 174.600 0.062 0.000 1.179 209 S CA -0.286 57.891 58.200 -0.037 0.000 0.838 209 S CB 1.364 64.661 63.200 0.162 0.000 1.206 209 S HN 0.853 nan 8.310 nan 0.000 0.523 210 E N -0.467 119.776 120.200 0.073 0.000 2.482 210 E HA -0.027 4.328 4.350 0.009 0.000 0.196 210 E C 0.435 177.007 176.600 -0.047 0.000 1.047 210 E CA 0.651 57.044 56.400 -0.012 0.000 0.869 210 E CB -0.331 29.311 29.700 -0.096 0.000 0.836 210 E HN 0.714 nan 8.360 nan 0.000 0.520 211 Y N 1.643 121.983 120.300 0.067 0.000 2.535 211 Y HA 0.236 4.791 4.550 0.008 0.000 0.266 211 Y C 0.578 176.502 175.900 0.040 0.000 1.088 211 Y CA 0.421 58.551 58.100 0.050 0.000 1.285 211 Y CB 0.861 39.360 38.460 0.065 0.000 1.166 211 Y HN -0.022 nan 8.280 nan 0.000 0.525 212 K N -1.504 119.035 120.400 0.232 0.000 2.625 212 K HA 0.610 4.935 4.320 0.009 0.000 0.284 212 K C -1.425 175.285 176.600 0.184 0.000 0.984 212 K CA -0.747 55.602 56.287 0.104 0.000 0.865 212 K CB 1.995 34.507 32.500 0.020 0.000 1.468 212 K HN -0.226 nan 8.250 nan 0.000 0.407 213 T N -0.138 114.463 114.554 0.079 0.000 2.853 213 T HA 0.779 5.134 4.350 0.009 0.000 0.311 213 T C -1.774 172.925 174.700 -0.003 0.000 1.307 213 T CA -0.488 61.750 62.100 0.230 0.000 1.019 213 T CB 1.801 70.919 68.868 0.417 0.000 1.264 213 T HN 0.883 nan 8.240 nan 0.000 0.497 214 A N 0.348 123.035 122.820 -0.222 0.000 2.549 214 A HA 1.014 5.339 4.320 0.009 0.000 0.297 214 A C -0.204 176.698 177.584 -1.137 0.000 1.061 214 A CA -0.099 51.514 52.037 -0.707 0.000 0.690 214 A CB 1.815 20.801 19.000 -0.023 0.000 1.287 214 A HN 1.303 nan 8.150 nan 0.000 0.402 215 G N -0.784 106.881 108.800 -1.891 0.000 2.650 215 G HA2 0.558 4.523 3.960 0.009 0.000 0.310 215 G HA3 0.558 4.523 3.960 0.009 0.000 0.310 215 G C -2.128 172.366 174.900 -0.676 0.000 1.270 215 G CA -0.270 44.157 45.100 -1.122 0.000 0.810 215 G HN 1.598 nan 8.290 nan 0.000 0.493 216 Y N -0.033 120.087 120.300 -0.299 0.000 2.386 216 Y HA 0.760 5.314 4.550 0.007 0.000 0.334 216 Y C -1.333 174.677 175.900 0.183 0.000 1.002 216 Y CA -0.976 57.148 58.100 0.041 0.000 1.068 216 Y CB 1.641 40.134 38.460 0.055 0.000 1.203 216 Y HN 0.466 nan 8.280 nan 0.000 0.443 217 L N 5.556 126.569 121.223 -0.351 0.000 2.346 217 L HA 0.542 4.887 4.340 0.009 0.000 0.276 217 L C -0.851 175.590 176.870 -0.716 0.000 1.006 217 L CA -0.806 53.789 54.840 -0.409 0.000 0.817 217 L CB 2.147 44.147 42.059 -0.100 0.000 1.272 217 L HN 0.653 nan 8.230 nan 0.000 0.421 218 E N 1.970 121.838 120.200 -0.553 0.000 2.165 218 E HA 0.431 4.787 4.350 0.009 0.000 0.266 218 E C -1.625 174.813 176.600 -0.270 0.000 0.889 218 E CA -0.428 55.791 56.400 -0.301 0.000 0.756 218 E CB 1.081 30.744 29.700 -0.061 0.000 1.131 218 E HN 0.339 nan 8.360 nan 0.000 0.411 219 Y N 1.924 122.225 120.300 0.001 0.000 2.568 219 Y HA 0.206 4.760 4.550 0.008 0.000 0.327 219 Y C 1.429 177.384 175.900 0.093 0.000 1.163 219 Y CA -0.565 57.586 58.100 0.084 0.000 1.219 219 Y CB 1.171 39.710 38.460 0.132 0.000 1.308 219 Y HN 0.616 nan 8.280 nan 0.000 0.503 220 E N 0.049 120.430 120.200 0.301 0.000 2.114 220 E HA -0.248 4.107 4.350 0.009 0.000 0.199 220 E C 0.779 177.503 176.600 0.208 0.000 1.008 220 E CA 1.604 58.128 56.400 0.206 0.000 0.810 220 E CB 0.076 29.883 29.700 0.177 0.000 0.739 220 E HN 0.534 nan 8.360 nan 0.000 0.456 221 Q N -1.526 118.444 119.800 0.282 0.000 2.171 221 Q HA 0.394 4.739 4.340 0.009 0.000 0.218 221 Q C -0.425 175.726 176.000 0.251 0.000 0.822 221 Q CA 0.053 56.053 55.803 0.328 0.000 0.987 221 Q CB 1.906 30.927 28.738 0.471 0.000 1.144 221 Q HN 0.100 nan 8.270 nan 0.000 0.494 222 A N 0.797 123.667 122.820 0.083 0.000 2.574 222 A HA 0.738 5.063 4.320 0.009 0.000 0.297 222 A C -1.151 176.436 177.584 0.004 0.000 1.062 222 A CA -0.779 51.161 52.037 -0.161 0.000 0.686 222 A CB 1.391 19.828 19.000 -0.937 0.000 1.285 222 A HN 0.098 nan 8.150 nan 0.000 0.403 223 R N 0.827 121.330 120.500 0.004 0.000 2.295 223 R HA 0.582 4.927 4.340 0.009 0.000 0.324 223 R C -1.370 174.960 176.300 0.050 0.000 0.968 223 R CA -0.530 55.609 56.100 0.065 0.000 0.837 223 R CB 1.843 32.281 30.300 0.229 0.000 1.133 223 R HN 0.402 nan 8.270 nan 0.000 0.450 224 V N 4.424 124.315 119.914 -0.039 0.000 2.407 224 V HA 0.400 4.525 4.120 0.009 0.000 0.291 224 V C 0.029 176.262 176.094 0.231 0.000 1.018 224 V CA -0.903 61.472 62.300 0.126 0.000 0.842 224 V CB 1.662 33.629 31.823 0.241 0.000 0.996 224 V HN 0.674 nan 8.190 nan 0.000 0.426 225 R N 5.461 126.158 120.500 0.329 0.000 2.294 225 R HA 0.538 4.883 4.340 0.009 0.000 0.319 225 R C -0.894 175.694 176.300 0.480 0.000 0.984 225 R CA -0.401 55.931 56.100 0.388 0.000 0.861 225 R CB 1.690 32.172 30.300 0.305 0.000 1.104 225 R HN 0.862 nan 8.270 nan 0.000 0.451 226 W N 3.131 124.640 121.300 0.347 0.000 2.844 226 W HA 0.620 5.285 4.660 0.007 0.000 0.340 226 W C -2.029 174.543 176.519 0.088 0.000 1.093 226 W CA -1.442 56.046 57.345 0.239 0.000 1.212 226 W CB 0.857 30.461 29.460 0.241 0.000 1.422 226 W HN 0.480 nan 8.180 nan 0.000 0.515 227 F N 3.226 123.163 119.950 -0.022 0.000 2.588 227 F HA 0.658 5.190 4.527 0.008 0.000 0.318 227 F C -1.854 174.035 175.800 0.148 0.000 1.155 227 F CA -0.864 57.023 58.000 -0.188 0.000 0.967 227 F CB 1.354 39.774 39.000 -0.966 0.000 1.236 227 F HN 0.280 nan 8.300 nan 0.000 0.455 228 L N 5.089 126.161 121.223 -0.251 0.000 2.386 228 L HA 0.751 5.096 4.340 0.009 0.000 0.271 228 L C -0.655 176.033 176.870 -0.304 0.000 0.993 228 L CA -0.824 53.984 54.840 -0.054 0.000 0.819 228 L CB 2.111 44.283 42.059 0.188 0.000 1.294 228 L HN 0.648 nan 8.230 nan 0.000 0.414 229 S N 0.763 116.399 115.700 -0.107 0.000 2.537 229 S HA 0.469 4.944 4.470 0.009 0.000 0.270 229 S C -0.125 174.456 174.600 -0.031 0.000 1.142 229 S CA -0.514 57.652 58.200 -0.056 0.000 0.870 229 S CB 2.018 65.242 63.200 0.040 0.000 1.112 229 S HN 0.457 nan 8.310 nan 0.000 0.466 230 V N 0.262 120.160 119.914 -0.027 0.000 3.376 230 V HA 0.478 4.603 4.120 0.009 0.000 0.313 230 V C 0.118 176.205 176.094 -0.012 0.000 1.393 230 V CA -0.056 62.165 62.300 -0.132 0.000 1.125 230 V CB 0.010 31.596 31.823 -0.396 0.000 1.037 230 V HN 0.708 nan 8.190 nan 0.000 0.440 231 D N 1.456 121.917 120.400 0.103 0.000 2.347 231 D HA 0.562 5.207 4.640 0.009 0.000 0.235 231 D C 1.278 177.597 176.300 0.032 0.000 1.149 231 D CA 0.490 54.543 54.000 0.088 0.000 0.850 231 D CB 1.892 42.714 40.800 0.037 0.000 1.061 231 D HN 0.226 nan 8.370 nan 0.000 0.487 232 A N 4.672 127.495 122.820 0.006 0.000 2.076 232 A HA -0.215 4.110 4.320 0.009 0.000 0.220 232 A C 1.800 179.373 177.584 -0.019 0.000 1.160 232 A CA 0.979 53.013 52.037 -0.005 0.000 0.653 232 A CB -0.287 18.709 19.000 -0.007 0.000 0.801 232 A HN 0.615 nan 8.150 nan 0.000 0.455 233 N N 0.498 119.177 118.700 -0.035 0.000 2.453 233 N HA -0.089 4.656 4.740 0.009 0.000 0.183 233 N C 0.403 175.869 175.510 -0.074 0.000 1.041 233 N CA 1.102 54.114 53.050 -0.064 0.000 0.900 233 N CB -0.212 38.223 38.487 -0.086 0.000 0.961 233 N HN 0.443 nan 8.380 nan 0.000 0.443 234 D N 0.458 120.848 120.400 -0.016 0.000 2.355 234 D HA 0.053 4.698 4.640 0.009 0.000 0.218 234 D C 0.560 176.836 176.300 -0.039 0.000 1.004 234 D CA 0.021 54.018 54.000 -0.006 0.000 0.880 234 D CB 0.336 41.289 40.800 0.255 0.000 0.911 234 D HN 0.223 nan 8.370 nan 0.000 0.528 235 L N 2.300 123.503 121.223 -0.034 0.000 2.540 235 L HA 0.064 4.409 4.340 0.009 0.000 0.276 235 L C -1.827 174.927 176.870 -0.194 0.000 1.212 235 L CA -1.277 53.516 54.840 -0.077 0.000 0.893 235 L CB -0.076 41.950 42.059 -0.054 0.000 1.138 235 L HN -0.214 nan 8.230 nan 0.000 0.491 236 P HA -0.035 nan 4.420 nan 0.000 0.270 236 P C 0.437 177.605 177.300 -0.219 0.000 1.227 236 P CA -0.259 62.655 63.100 -0.310 0.000 0.788 236 P CB 0.631 32.079 31.700 -0.419 0.000 0.926 237 E N 1.035 121.127 120.200 -0.179 0.000 2.070 237 E HA -0.231 4.124 4.350 0.009 0.000 0.197 237 E C 1.768 178.307 176.600 -0.101 0.000 1.004 237 E CA 2.369 58.693 56.400 -0.126 0.000 0.805 237 E CB -0.668 28.967 29.700 -0.107 0.000 0.744 237 E HN 0.469 nan 8.360 nan 0.000 0.451 238 S N -1.169 114.470 115.700 -0.103 0.000 2.447 238 S HA -0.094 4.381 4.470 0.009 0.000 0.233 238 S C 1.914 176.480 174.600 -0.056 0.000 1.006 238 S CA 1.122 59.282 58.200 -0.067 0.000 0.957 238 S CB -0.079 63.093 63.200 -0.047 0.000 0.773 238 S HN 0.141 nan 8.310 nan 0.000 0.507 239 V N 0.499 120.361 119.914 -0.087 0.000 2.992 239 V HA 0.201 4.326 4.120 0.009 0.000 0.250 239 V C 1.095 177.171 176.094 -0.030 0.000 1.090 239 V CA 0.257 62.530 62.300 -0.046 0.000 1.101 239 V CB -0.632 31.153 31.823 -0.063 0.000 0.743 239 V HN 0.281 nan 8.190 nan 0.000 0.468 240 K N 0.623 120.992 120.400 -0.052 0.000 2.561 240 K HA 0.253 4.578 4.320 0.009 0.000 0.280 240 K C 1.413 178.002 176.600 -0.020 0.000 0.975 240 K CA 1.252 57.517 56.287 -0.037 0.000 1.024 240 K CB 0.132 32.601 32.500 -0.052 0.000 0.883 240 K HN 0.369 nan 8.250 nan 0.000 0.496 241 G N 2.641 111.435 108.800 -0.010 0.000 2.562 241 G HA2 -0.368 3.597 3.960 0.009 0.000 0.241 241 G HA3 -0.368 3.597 3.960 0.009 0.000 0.241 241 G C 0.924 175.828 174.900 0.005 0.000 1.120 241 G CA 0.619 45.717 45.100 -0.003 0.000 0.673 241 G HN 0.596 nan 8.290 nan 0.000 0.519 242 K N 0.479 120.883 120.400 0.006 0.000 2.243 242 K HA 0.242 4.568 4.320 0.009 0.000 0.201 242 K C 0.981 177.596 176.600 0.025 0.000 1.051 242 K CA 0.980 57.275 56.287 0.014 0.000 0.970 242 K CB 0.379 32.886 32.500 0.013 0.000 0.755 242 K HN 0.484 nan 8.250 nan 0.000 0.465 243 K N -0.367 120.050 120.400 0.028 0.000 2.572 243 K HA 0.146 4.471 4.320 0.009 0.000 0.263 243 K C -2.411 174.214 176.600 0.042 0.000 0.932 243 K CA -1.099 55.214 56.287 0.043 0.000 0.838 243 K CB 2.579 35.117 32.500 0.063 0.000 1.366 243 K HN -0.290 nan 8.250 nan 0.000 0.425 244 P HA 0.034 nan 4.420 nan 0.000 0.230 244 P C -0.323 176.994 177.300 0.028 0.000 1.168 244 P CA 0.437 63.557 63.100 0.033 0.000 0.793 244 P CB 0.552 32.273 31.700 0.036 0.000 0.851 245 T N -0.045 114.539 114.554 0.050 0.000 2.861 245 T HA 0.390 4.745 4.350 0.009 0.000 0.287 245 T C -1.785 172.990 174.700 0.125 0.000 1.003 245 T CA -0.264 61.855 62.100 0.033 0.000 0.977 245 T CB 1.481 70.365 68.868 0.027 0.000 0.996 245 T HN -0.130 nan 8.240 nan 0.000 0.448 246 Y N 3.231 123.504 120.300 -0.045 0.000 2.326 246 Y HA 0.597 5.152 4.550 0.008 0.000 0.331 246 Y C -0.176 175.749 175.900 0.042 0.000 0.962 246 Y CA -0.974 57.135 58.100 0.015 0.000 1.167 246 Y CB 0.792 39.281 38.460 0.047 0.000 1.148 246 Y HN 0.440 nan 8.280 nan 0.000 0.463 247 R N 5.041 125.336 120.500 -0.340 0.000 2.388 247 R HA 0.472 4.817 4.340 0.009 0.000 0.314 247 R C -1.639 174.348 176.300 -0.521 0.000 0.959 247 R CA -0.279 55.678 56.100 -0.238 0.000 0.851 247 R CB 1.360 31.678 30.300 0.030 0.000 1.168 247 R HN 0.651 nan 8.270 nan 0.000 0.472 248 S N 6.105 121.490 115.700 -0.526 0.000 2.561 248 S HA 0.573 5.048 4.470 0.009 0.000 0.303 248 S C -0.690 173.820 174.600 -0.150 0.000 1.110 248 S CA -0.671 57.309 58.200 -0.365 0.000 1.034 248 S CB 0.868 63.837 63.200 -0.384 0.000 1.010 248 S HN 0.611 nan 8.310 nan 0.000 0.482 249 I N 4.847 125.374 120.570 -0.072 0.000 2.503 249 I HA 0.263 4.438 4.170 0.009 0.000 0.282 249 I C -0.095 176.056 176.117 0.057 0.000 1.059 249 I CA -0.580 60.732 61.300 0.020 0.000 1.081 249 I CB 2.001 40.055 38.000 0.090 0.000 1.210 249 I HN 0.701 nan 8.210 nan 0.000 0.450 250 T N 2.644 117.234 114.554 0.060 0.000 2.902 250 T HA 0.714 5.069 4.350 0.009 0.000 0.283 250 T C -0.395 174.363 174.700 0.096 0.000 1.009 250 T CA -0.740 61.402 62.100 0.069 0.000 1.051 250 T CB 2.384 71.283 68.868 0.052 0.000 0.999 250 T HN 0.165 nan 8.240 nan 0.000 0.474 251 V N 3.639 123.622 119.914 0.115 0.000 2.376 251 V HA 0.370 4.495 4.120 0.009 0.000 0.287 251 V C -0.130 176.064 176.094 0.167 0.000 1.015 251 V CA -1.034 61.360 62.300 0.157 0.000 0.834 251 V CB 0.747 32.679 31.823 0.183 0.000 1.001 251 V HN 1.044 nan 8.190 nan 0.000 0.428 252 N N 4.299 123.093 118.700 0.157 0.000 2.714 252 N HA -0.225 4.520 4.740 0.009 0.000 0.252 252 N C 1.245 176.804 175.510 0.082 0.000 1.014 252 N CA 1.706 54.825 53.050 0.115 0.000 0.735 252 N CB -0.969 37.602 38.487 0.140 0.000 0.924 252 N HN 1.480 nan 8.380 nan 0.000 0.540 253 G N -1.407 107.434 108.800 0.069 0.000 2.225 253 G HA2 -0.325 3.641 3.960 0.009 0.000 0.254 253 G HA3 -0.325 3.641 3.960 0.009 0.000 0.254 253 G C -0.140 174.793 174.900 0.055 0.000 0.988 253 G CA 0.529 45.659 45.100 0.051 0.000 0.625 253 G HN 0.536 nan 8.290 nan 0.000 0.527 254 E N 0.672 120.914 120.200 0.070 0.000 2.175 254 E HA 0.465 4.820 4.350 0.009 0.000 0.278 254 E C -0.237 176.402 176.600 0.065 0.000 0.969 254 E CA -0.683 55.756 56.400 0.065 0.000 0.796 254 E CB 1.250 30.994 29.700 0.072 0.000 1.104 254 E HN 0.263 nan 8.360 nan 0.000 0.395 255 E N 3.314 123.544 120.200 0.051 0.000 2.344 255 E HA 0.044 4.399 4.350 0.009 0.000 0.270 255 E C -0.525 176.105 176.600 0.050 0.000 1.021 255 E CA 0.074 56.497 56.400 0.039 0.000 0.887 255 E CB 0.600 30.310 29.700 0.017 0.000 0.997 255 E HN 0.411 nan 8.360 nan 0.000 0.429 256 M N 3.234 122.876 119.600 0.070 0.000 2.232 256 M HA 0.065 4.551 4.480 0.009 0.000 0.321 256 M C -0.248 176.096 176.300 0.073 0.000 1.101 256 M CA 0.729 56.106 55.300 0.129 0.000 1.181 256 M CB 0.536 33.295 32.600 0.264 0.000 1.432 256 M HN 0.535 nan 8.290 nan 0.000 0.457 257 E N 3.128 123.415 120.200 0.146 0.000 2.255 257 E HA 0.544 4.899 4.350 0.009 0.000 0.256 257 E C -1.717 174.991 176.600 0.180 0.000 0.887 257 E CA -0.385 56.054 56.400 0.064 0.000 0.782 257 E CB 0.908 30.646 29.700 0.063 0.000 1.214 257 E HN 0.456 nan 8.360 nan 0.000 0.417 265 L N 0.052 121.312 121.223 0.061 0.000 2.275 265 L HA 0.004 4.349 4.340 0.009 0.000 0.215 265 L C 1.992 178.898 176.870 0.061 0.000 1.119 265 L CA 0.986 55.864 54.840 0.064 0.000 0.790 265 L CB -0.414 41.703 42.059 0.097 0.000 0.919 265 L HN 0.099 nan 8.230 nan 0.000 0.443 266 H N -0.955 118.092 119.070 -0.037 0.000 2.395 266 H HA -0.101 4.460 4.556 0.009 0.000 0.299 266 H C 2.350 177.639 175.328 -0.065 0.000 1.070 266 H CA 1.746 57.755 56.048 -0.065 0.000 1.356 266 H CB -0.147 29.493 29.762 -0.202 0.000 1.401 266 H HN 0.113 nan 8.280 nan 0.000 0.524 267 T N -0.534 114.014 114.554 -0.010 0.000 2.708 267 T HA -0.171 4.184 4.350 0.009 0.000 0.266 267 T C 2.003 176.667 174.700 -0.061 0.000 1.037 267 T CA 1.924 63.973 62.100 -0.085 0.000 1.146 267 T CB -0.484 68.314 68.868 -0.115 0.000 0.865 267 T HN 0.447 nan 8.240 nan 0.000 0.435 268 T N 1.977 116.481 114.554 -0.083 0.000 2.699 268 T HA -0.133 4.222 4.350 0.009 0.000 0.268 268 T C 2.383 176.919 174.700 -0.274 0.000 1.036 268 T CA 1.518 63.509 62.100 -0.181 0.000 1.147 268 T CB -0.488 68.263 68.868 -0.195 0.000 0.862 268 T HN 0.314 nan 8.240 nan 0.000 0.446 269 S N 0.278 115.909 115.700 -0.116 0.000 2.370 269 S HA -0.098 4.377 4.470 0.009 0.000 0.226 269 S C 1.764 176.294 174.600 -0.115 0.000 1.033 269 S CA 1.172 59.336 58.200 -0.061 0.000 1.011 269 S CB -0.525 62.694 63.200 0.030 0.000 0.852 269 S HN 0.595 nan 8.310 nan 0.000 0.457 270 Y N 1.754 121.929 120.300 -0.207 0.000 2.200 270 Y HA -0.117 4.438 4.550 0.008 0.000 0.290 270 Y C 2.546 178.311 175.900 -0.225 0.000 1.137 270 Y CA 1.128 59.096 58.100 -0.220 0.000 1.163 270 Y CB -0.194 38.134 38.460 -0.219 0.000 0.988 270 Y HN 0.321 nan 8.280 nan 0.000 0.518 271 E N -0.048 120.116 120.200 -0.061 0.000 2.085 271 E HA -0.216 4.139 4.350 0.009 0.000 0.194 271 E C 2.039 178.543 176.600 -0.160 0.000 0.994 271 E CA 1.320 57.657 56.400 -0.106 0.000 0.801 271 E CB -0.066 29.561 29.700 -0.121 0.000 0.743 271 E HN 0.439 nan 8.360 nan 0.000 0.453 272 E N 0.581 120.636 120.200 -0.242 0.000 2.077 272 E HA -0.162 4.193 4.350 0.009 0.000 0.193 272 E C 2.226 178.679 176.600 -0.245 0.000 0.989 272 E CA 0.760 57.007 56.400 -0.256 0.000 0.800 272 E CB -0.200 29.281 29.700 -0.366 0.000 0.746 272 E HN 0.336 nan 8.360 nan 0.000 0.452 273 I N 0.977 121.345 120.570 -0.335 0.000 2.163 273 I HA -0.295 3.880 4.170 0.009 0.000 0.243 273 I C 2.434 178.367 176.117 -0.307 0.000 1.085 273 I CA 1.046 62.052 61.300 -0.491 0.000 1.347 273 I CB -0.256 37.249 38.000 -0.824 0.000 1.044 273 I HN 0.035 nan 8.210 nan 0.000 0.408 274 L N 0.204 121.298 121.223 -0.215 0.000 2.275 274 L HA -0.109 4.236 4.340 0.009 0.000 0.215 274 L C 2.375 179.225 176.870 -0.034 0.000 1.119 274 L CA 0.823 55.619 54.840 -0.073 0.000 0.790 274 L CB -0.478 41.564 42.059 -0.028 0.000 0.919 274 L HN 0.228 nan 8.230 nan 0.000 0.443 275 A N -0.693 122.086 122.820 -0.068 0.000 2.251 275 A HA 0.357 4.682 4.320 0.009 0.000 0.209 275 A C 1.665 179.234 177.584 -0.024 0.000 1.187 275 A CA 0.676 52.688 52.037 -0.042 0.000 0.823 275 A CB -0.262 18.703 19.000 -0.059 0.000 0.846 275 A HN 0.478 nan 8.150 nan 0.000 0.486 276 G N -1.183 107.606 108.800 -0.018 0.000 2.159 276 G HA2 -0.208 3.757 3.960 0.009 0.000 0.227 276 G HA3 -0.208 3.757 3.960 0.009 0.000 0.227 276 G C 0.523 175.438 174.900 0.025 0.000 0.986 276 G CA 0.410 45.525 45.100 0.025 0.000 0.651 276 G HN 0.593 nan 8.290 nan 0.000 0.523 277 R N -0.435 120.048 120.500 -0.029 0.000 3.006 277 R HA 0.740 5.085 4.340 0.009 0.000 0.150 277 R C 1.174 177.408 176.300 -0.110 0.000 1.285 277 R CA 0.013 56.085 56.100 -0.047 0.000 0.813 277 R CB -0.137 30.120 30.300 -0.071 0.000 1.582 277 R HN 1.502 nan 8.270 nan 0.000 0.441 278 G N -0.239 108.367 108.800 -0.322 0.000 2.828 278 G HA2 -0.235 3.730 3.960 0.009 0.000 0.463 278 G HA3 -0.235 3.730 3.960 0.009 0.000 0.463 278 G C -1.512 173.161 174.900 -0.378 0.000 1.394 278 G CA -0.598 44.178 45.100 -0.539 0.000 0.862 278 G HN 0.341 nan 8.290 nan 0.000 0.540 279 Y N 0.155 120.595 120.300 0.233 0.000 2.361 279 Y HA 0.656 5.211 4.550 0.009 0.000 0.337 279 Y C 1.023 176.991 175.900 0.115 0.000 0.965 279 Y CA -0.088 58.086 58.100 0.124 0.000 1.091 279 Y CB 1.746 40.221 38.460 0.024 0.000 1.182 279 Y HN 0.985 nan 8.280 nan 0.000 0.450 280 G N 1.708 110.609 108.800 0.169 0.000 2.828 280 G HA2 0.396 4.361 3.960 0.009 0.000 0.244 280 G HA3 0.396 4.361 3.960 0.009 0.000 0.244 280 G C 0.855 175.777 174.900 0.038 0.000 1.365 280 G CA -0.809 44.291 45.100 0.000 0.000 1.041 280 G HN 0.678 nan 8.290 nan 0.000 0.560 281 I N 0.159 120.725 120.570 -0.007 0.000 2.208 281 I HA -0.170 4.005 4.170 0.009 0.000 0.245 281 I C 2.043 178.180 176.117 0.033 0.000 1.097 281 I CA 1.316 62.624 61.300 0.012 0.000 1.363 281 I CB -0.037 37.959 38.000 -0.007 0.000 1.051 281 I HN 0.290 nan 8.210 nan 0.000 0.413 282 D N 0.630 121.052 120.400 0.036 0.000 2.178 282 D HA -0.155 4.490 4.640 0.009 0.000 0.202 282 D C 1.741 178.091 176.300 0.083 0.000 0.974 282 D CA 1.068 55.100 54.000 0.053 0.000 0.841 282 D CB -0.291 40.539 40.800 0.051 0.000 0.953 282 D HN 0.376 nan 8.370 nan 0.000 0.478 283 D N 0.263 120.722 120.400 0.098 0.000 2.162 283 D HA -0.008 4.637 4.640 0.009 0.000 0.203 283 D C 1.889 178.232 176.300 0.071 0.000 0.967 283 D CA 0.752 54.816 54.000 0.107 0.000 0.840 283 D CB 0.002 40.890 40.800 0.148 0.000 0.972 283 D HN 0.122 nan 8.370 nan 0.000 0.482 284 A N 1.046 123.903 122.820 0.062 0.000 2.119 284 A HA -0.093 4.232 4.320 0.009 0.000 0.216 284 A C 2.100 179.713 177.584 0.049 0.000 1.152 284 A CA 0.572 52.638 52.037 0.049 0.000 0.708 284 A CB -0.379 18.654 19.000 0.056 0.000 0.805 284 A HN 0.053 nan 8.150 nan 0.000 0.460 285 R N -0.838 119.691 120.500 0.048 0.000 2.091 285 R HA -0.217 4.129 4.340 0.009 0.000 0.238 285 R C 2.196 178.491 176.300 -0.008 0.000 1.136 285 R CA 1.777 57.889 56.100 0.020 0.000 0.959 285 R CB -0.523 29.790 30.300 0.022 0.000 0.856 285 R HN 0.727 nan 8.270 nan 0.000 0.437 286 H N 0.561 119.569 119.070 -0.104 0.000 2.319 286 H HA -0.171 4.390 4.556 0.009 0.000 0.299 286 H C 2.315 177.553 175.328 -0.149 0.000 1.092 286 H CA 2.079 57.994 56.048 -0.223 0.000 1.302 286 H CB -0.334 29.053 29.762 -0.625 0.000 1.373 286 H HN 0.574 nan 8.280 nan 0.000 0.497 287 C N -0.151 119.194 119.300 0.076 0.000 2.435 287 C HA 0.008 4.473 4.460 0.009 0.000 0.279 287 C C 2.820 177.821 174.990 0.019 0.000 1.321 287 C CA 0.569 59.644 59.018 0.094 0.000 1.752 287 C CB -1.169 26.659 27.740 0.146 0.000 1.959 287 C HN 0.286 nan 8.230 nan 0.000 0.500 288 V N 1.524 121.436 119.914 -0.003 0.000 2.358 288 V HA -0.174 3.951 4.120 0.009 0.000 0.246 288 V C 2.814 178.862 176.094 -0.076 0.000 1.047 288 V CA 2.443 64.731 62.300 -0.020 0.000 1.035 288 V CB -0.828 30.989 31.823 -0.009 0.000 0.658 288 V HN 0.590 nan 8.190 nan 0.000 0.452 289 E N -0.092 120.034 120.200 -0.123 0.000 2.085 289 E HA -0.207 4.149 4.350 0.009 0.000 0.194 289 E C 2.285 178.768 176.600 -0.195 0.000 0.994 289 E CA 1.880 58.179 56.400 -0.167 0.000 0.801 289 E CB -0.312 29.247 29.700 -0.236 0.000 0.743 289 E HN 0.566 nan 8.360 nan 0.000 0.453 290 T N 0.835 115.248 114.554 -0.235 0.000 2.684 290 T HA -0.159 4.196 4.350 0.009 0.000 0.267 290 T C 2.198 176.746 174.700 -0.254 0.000 1.036 290 T CA 1.716 63.656 62.100 -0.266 0.000 1.148 290 T CB -0.269 68.443 68.868 -0.261 0.000 0.863 290 T HN 0.210 nan 8.240 nan 0.000 0.436 291 V N 0.847 120.661 119.914 -0.166 0.000 2.591 291 V HA -0.022 4.103 4.120 0.009 0.000 0.249 291 V C 2.135 178.188 176.094 -0.069 0.000 1.053 291 V CA 1.852 64.089 62.300 -0.106 0.000 1.068 291 V CB -1.020 30.826 31.823 0.037 0.000 0.689 291 V HN 0.310 nan 8.190 nan 0.000 0.462 292 N N 1.341 119.993 118.700 -0.081 0.000 2.120 292 N HA -0.163 4.582 4.740 0.009 0.000 0.188 292 N C 1.779 177.247 175.510 -0.069 0.000 1.024 292 N CA 2.398 55.401 53.050 -0.077 0.000 0.852 292 N CB -0.552 37.880 38.487 -0.092 0.000 1.003 292 N HN 0.559 nan 8.380 nan 0.000 0.424 293 T N 0.426 114.926 114.554 -0.090 0.000 2.708 293 T HA -0.028 4.327 4.350 0.009 0.000 0.266 293 T C 1.915 176.587 174.700 -0.046 0.000 1.037 293 T CA 1.184 63.239 62.100 -0.075 0.000 1.146 293 T CB -0.264 68.544 68.868 -0.101 0.000 0.865 293 T HN 0.210 nan 8.240 nan 0.000 0.435 294 I N 0.665 121.201 120.570 -0.057 0.000 2.208 294 I HA -0.179 3.996 4.170 0.009 0.000 0.245 294 I C 2.833 178.975 176.117 0.042 0.000 1.097 294 I CA 1.251 62.558 61.300 0.012 0.000 1.363 294 I CB -0.329 37.667 38.000 -0.006 0.000 1.051 294 I HN 0.119 nan 8.210 nan 0.000 0.413 295 R N 0.794 121.310 120.500 0.026 0.000 2.120 295 R HA -0.155 4.190 4.340 0.009 0.000 0.234 295 R C 2.076 178.393 176.300 0.028 0.000 1.123 295 R CA 1.880 58.008 56.100 0.046 0.000 0.975 295 R CB -0.047 30.284 30.300 0.051 0.000 0.866 295 R HN 0.461 nan 8.270 nan 0.000 0.446 296 S N -1.008 114.697 115.700 0.007 0.000 2.540 296 S HA 0.323 4.798 4.470 0.009 0.000 0.218 296 S C 0.434 175.034 174.600 -0.000 0.000 0.977 296 S CA -0.168 58.032 58.200 0.000 0.000 0.918 296 S CB 0.671 63.864 63.200 -0.012 0.000 0.806 296 S HN 0.345 nan 8.310 nan 0.000 0.496 297 A N 1.798 124.621 122.820 0.006 0.000 2.511 297 A HA 0.508 4.833 4.320 0.009 0.000 0.242 297 A C 0.263 177.851 177.584 0.007 0.000 1.069 297 A CA -0.275 51.767 52.037 0.007 0.000 0.763 297 A CB 0.064 19.074 19.000 0.018 0.000 1.001 297 A HN 0.385 nan 8.150 nan 0.000 0.498 298 V N 4.481 124.399 119.914 0.006 0.000 2.488 298 V HA 0.071 4.196 4.120 0.009 0.000 0.277 298 V C 0.387 176.492 176.094 0.018 0.000 1.046 298 V CA -0.324 61.980 62.300 0.008 0.000 0.986 298 V CB 0.465 32.293 31.823 0.008 0.000 0.989 298 V HN 0.672 nan 8.190 nan 0.000 0.475 299 I N 6.006 126.588 120.570 0.020 0.000 2.752 299 I HA 0.104 4.279 4.170 0.009 0.000 0.287 299 I C 0.354 176.510 176.117 0.065 0.000 1.188 299 I CA 0.839 62.166 61.300 0.045 0.000 1.427 299 I CB 0.842 38.870 38.000 0.047 0.000 1.365 299 I HN 0.552 nan 8.210 nan 0.000 0.585 300 V N 4.321 124.297 119.914 0.105 0.000 2.960 300 V HA 0.754 4.879 4.120 0.009 0.000 0.315 300 V C -2.676 173.516 176.094 0.163 0.000 1.087 300 V CA -2.393 59.975 62.300 0.113 0.000 0.982 300 V CB 1.496 33.382 31.823 0.105 0.000 1.039 300 V HN 0.577 nan 8.190 nan 0.000 0.437 301 P HA 0.373 nan 4.420 nan 0.000 0.271 301 P C -0.224 177.085 177.300 0.015 0.000 1.216 301 P CA 0.150 63.281 63.100 0.052 0.000 0.776 301 P CB 0.561 32.272 31.700 0.018 0.000 0.881 302 A N 2.870 125.584 122.820 -0.177 0.000 2.524 302 A HA 0.392 4.717 4.320 0.009 0.000 0.250 302 A C 0.739 178.222 177.584 -0.168 0.000 1.078 302 A CA 0.205 52.001 52.037 -0.401 0.000 0.761 302 A CB -0.614 17.964 19.000 -0.703 0.000 1.012 302 A HN 0.593 nan 8.150 nan 0.000 0.500 303 S N 1.521 117.161 115.700 -0.101 0.000 2.745 303 S HA 0.546 5.022 4.470 0.009 0.000 0.292 303 S C 0.206 174.730 174.600 -0.126 0.000 1.127 303 S CA -0.036 58.109 58.200 -0.092 0.000 1.007 303 S CB 0.789 63.957 63.200 -0.054 0.000 1.165 303 S HN 0.785 nan 8.310 nan 0.000 0.544 304 D N 0.350 120.690 120.400 -0.101 0.000 2.837 304 D HA -0.204 4.441 4.640 0.009 0.000 0.230 304 D C 0.294 176.517 176.300 -0.129 0.000 1.152 304 D CA 1.056 54.992 54.000 -0.108 0.000 0.736 304 D CB -1.285 39.440 40.800 -0.126 0.000 1.084 304 D HN 0.825 nan 8.370 nan 0.000 0.429 305 N N -0.456 118.176 118.700 -0.114 0.000 2.713 305 N HA -0.249 4.496 4.740 0.009 0.000 0.251 305 N C 0.540 175.974 175.510 -0.127 0.000 1.117 305 N CA 1.800 54.789 53.050 -0.101 0.000 0.770 305 N CB -0.766 37.681 38.487 -0.067 0.000 1.137 305 N HN 0.620 nan 8.380 nan 0.000 0.566 306 E N -1.108 118.961 120.200 -0.218 0.000 2.435 306 E HA 0.086 4.441 4.350 0.009 0.000 0.195 306 E C 1.159 177.775 176.600 0.027 0.000 1.029 306 E CA 0.583 56.793 56.400 -0.315 0.000 0.865 306 E CB 0.012 29.315 29.700 -0.662 0.000 0.833 306 E HN 0.461 nan 8.360 nan 0.000 0.510 307 G N 0.819 109.568 108.800 -0.086 0.000 2.370 307 G HA2 -0.025 3.940 3.960 0.009 0.000 0.272 307 G HA3 -0.025 3.940 3.960 0.009 0.000 0.272 307 G C -0.393 174.545 174.900 0.063 0.000 1.208 307 G CA -0.374 44.680 45.100 -0.076 0.000 0.856 307 G HN 0.172 nan 8.290 nan 0.000 0.500 308 H N 3.293 122.396 119.070 0.055 0.000 2.948 308 H HA 0.012 4.573 4.556 0.009 0.000 0.351 308 H C -1.416 173.897 175.328 -0.025 0.000 1.079 308 H CA -0.839 55.215 56.048 0.009 0.000 1.407 308 H CB 1.574 31.343 29.762 0.012 0.000 1.373 308 H HN 0.162 nan 8.280 nan 0.000 0.605 309 P HA -0.110 nan 4.420 nan 0.000 0.223 309 P C 1.100 178.548 177.300 0.247 0.000 1.144 309 P CA 1.260 64.315 63.100 -0.075 0.000 0.783 309 P CB -0.117 31.495 31.700 -0.146 0.000 0.771 310 F N -1.046 118.961 119.950 0.095 0.000 2.661 310 F HA -0.040 4.493 4.527 0.009 0.000 0.298 310 F C 1.571 177.300 175.800 -0.118 0.000 1.137 310 F CA 0.065 57.977 58.000 -0.147 0.000 1.454 310 F CB 0.016 38.619 39.000 -0.662 0.000 1.103 310 F HN -0.172 nan 8.300 nan 0.000 0.577 311 V N -2.478 117.531 119.914 0.158 0.000 3.170 311 V HA 0.429 4.554 4.120 0.009 0.000 0.354 311 V C 1.407 177.497 176.094 -0.007 0.000 1.350 311 V CA 0.418 62.747 62.300 0.049 0.000 1.244 311 V CB -0.507 31.360 31.823 0.074 0.000 1.222 311 V HN 0.131 nan 8.190 nan 0.000 0.478 312 A N 0.853 123.670 122.820 -0.006 0.000 2.070 312 A HA 0.267 4.592 4.320 0.009 0.000 0.220 312 A C 2.161 179.720 177.584 -0.043 0.000 1.159 312 A CA 1.724 53.742 52.037 -0.032 0.000 0.656 312 A CB -0.259 18.725 19.000 -0.027 0.000 0.800 312 A HN 1.165 nan 8.150 nan 0.000 0.453 313 A N -0.956 121.836 122.820 -0.046 0.000 2.308 313 A HA 0.527 4.852 4.320 0.009 0.000 0.217 313 A C 0.717 178.281 177.584 -0.033 0.000 1.216 313 A CA -0.386 51.624 52.037 -0.044 0.000 0.864 313 A CB -0.196 18.772 19.000 -0.054 0.000 0.902 313 A HN 0.394 nan 8.150 nan 0.000 0.499 314 L N 0.094 121.301 121.223 -0.028 0.000 2.464 314 L HA 0.376 4.721 4.340 0.009 0.000 0.264 314 L C 1.099 177.969 176.870 0.001 0.000 1.199 314 L CA -0.562 54.279 54.840 0.002 0.000 0.818 314 L CB 0.568 42.647 42.059 0.034 0.000 1.102 314 L HN 0.302 nan 8.230 nan 0.000 0.473 315 A N 2.610 125.444 122.820 0.022 0.000 2.540 315 A HA 0.239 4.564 4.320 0.009 0.000 0.239 315 A C 0.122 177.709 177.584 0.004 0.000 1.061 315 A CA 0.374 52.420 52.037 0.015 0.000 0.758 315 A CB 0.064 19.081 19.000 0.029 0.000 0.991 315 A HN 0.802 nan 8.150 nan 0.000 0.502 316 R N 0.000 120.495 120.500 -0.009 0.000 2.786 316 R HA 0.000 4.345 4.340 0.009 0.000 0.208 316 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 316 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 316 R HN 0.000 nan 8.270 nan 0.000 0.535