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 2vdw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDEIVKNIRE GTHVLLPFYE TLPELNLSLG KSPLPSLEYG ANYFLQISRV DATA SEQUENCE NDLNRMPTDM LKLFTHDIML PESDLDKVYE ILKINSVKYY GRSTKADAVV DATA SEQUENCE ADLSARNKLF KRERDAIKSX XXXTENNLYI SDYKMLTFDV FRPLFDFVNE DATA SEQUENCE KYCIIKLPTL FGRGVIDTMR IYCSLFKNVR LLKCVSDSWL KDSAIMVASD DATA SEQUENCE VCKKNLDLFM SHVKSVTKSS SWKDVNSVQF SILNNPVDTE FINKFLEFSN DATA SEQUENCE RVYEALYYVH SLLYSSMTSD SKSIENKHQR RLVKLLL 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 0.000 176.152 176.300 -0.247 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.226 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 2 D N 1.298 121.612 120.400 -0.143 0.000 2.144 2 D HA -0.093 4.548 4.640 0.002 0.000 0.200 2 D C 1.429 177.653 176.300 -0.126 0.000 0.978 2 D CA 1.697 55.626 54.000 -0.119 0.000 0.833 2 D CB 0.334 41.091 40.800 -0.072 0.000 0.961 2 D HN 0.372 nan 8.370 nan 0.000 0.470 3 E N 0.550 120.683 120.200 -0.112 0.000 2.085 3 E HA -0.130 4.221 4.350 0.002 0.000 0.194 3 E C 2.139 178.667 176.600 -0.120 0.000 0.994 3 E CA 0.958 57.301 56.400 -0.095 0.000 0.801 3 E CB -0.305 29.352 29.700 -0.070 0.000 0.743 3 E HN 0.548 nan 8.360 nan 0.000 0.453 4 I N -2.130 118.340 120.570 -0.167 0.000 3.291 4 I HA -0.023 4.149 4.170 0.002 0.000 0.279 4 I C 1.511 177.480 176.117 -0.247 0.000 1.294 4 I CA 0.428 61.615 61.300 -0.189 0.000 1.428 4 I CB -0.103 37.780 38.000 -0.194 0.000 1.070 4 I HN -0.084 nan 8.210 nan 0.000 0.478 5 V N 1.586 121.354 119.914 -0.243 0.000 2.407 5 V HA -0.121 4.000 4.120 0.002 0.000 0.245 5 V C 2.602 178.572 176.094 -0.207 0.000 1.041 5 V CA 1.455 63.622 62.300 -0.222 0.000 1.040 5 V CB -0.598 31.122 31.823 -0.171 0.000 0.671 5 V HN 0.299 nan 8.190 nan 0.000 0.455 6 K N 0.715 121.020 120.400 -0.157 0.000 2.113 6 K HA -0.152 4.169 4.320 0.002 0.000 0.208 6 K C 1.924 178.434 176.600 -0.150 0.000 1.047 6 K CA 1.325 57.535 56.287 -0.128 0.000 0.928 6 K CB -0.835 31.615 32.500 -0.083 0.000 0.716 6 K HN 0.427 nan 8.250 nan 0.000 0.446 7 N N 0.913 119.512 118.700 -0.169 0.000 2.084 7 N HA -0.092 4.649 4.740 0.002 0.000 0.190 7 N C 2.027 177.258 175.510 -0.466 0.000 1.030 7 N CA 1.014 53.966 53.050 -0.163 0.000 0.849 7 N CB -0.292 38.145 38.487 -0.085 0.000 1.012 7 N HN 0.195 nan 8.380 nan 0.000 0.423 8 I N 0.432 120.532 120.570 -0.784 0.000 2.286 8 I HA -0.205 3.966 4.170 0.002 0.000 0.248 8 I C 2.331 177.945 176.117 -0.838 0.000 1.115 8 I CA 1.052 61.506 61.300 -1.410 0.000 1.392 8 I CB -0.024 37.431 38.000 -0.908 0.000 1.065 8 I HN 0.054 nan 8.210 nan 0.000 0.418 9 R N 0.056 120.299 120.500 -0.429 0.000 2.189 9 R HA 0.042 4.383 4.340 0.002 0.000 0.203 9 R C 1.519 177.738 176.300 -0.135 0.000 1.012 9 R CA 0.623 56.579 56.100 -0.240 0.000 1.015 9 R CB 0.371 30.567 30.300 -0.173 0.000 0.938 9 R HN 0.331 nan 8.270 nan 0.000 0.472 10 E N -0.981 119.153 120.200 -0.110 0.000 2.539 10 E HA 0.218 4.569 4.350 0.002 0.000 0.215 10 E C 0.041 176.660 176.600 0.031 0.000 0.965 10 E CA 0.249 56.629 56.400 -0.034 0.000 1.019 10 E CB 1.512 31.192 29.700 -0.032 0.000 1.059 10 E HN 0.311 nan 8.360 nan 0.000 0.496 11 G N 1.759 110.603 108.800 0.072 0.000 2.730 11 G HA2 -0.185 3.776 3.960 0.002 0.000 0.686 11 G HA3 -0.185 3.776 3.960 0.002 0.000 0.686 11 G C -0.113 174.911 174.900 0.207 0.000 1.343 11 G CA -0.362 44.874 45.100 0.226 0.000 0.826 11 G HN 0.101 nan 8.290 nan 0.000 0.582 12 T N -1.625 113.108 114.554 0.299 0.000 2.907 12 T HA 0.842 5.193 4.350 0.002 0.000 0.290 12 T C -0.420 174.515 174.700 0.391 0.000 1.066 12 T CA -0.058 62.223 62.100 0.301 0.000 1.012 12 T CB 2.388 71.423 68.868 0.279 0.000 1.184 12 T HN 2.040 nan 8.240 nan 0.000 0.522 13 H N -1.394 117.797 119.070 0.202 0.000 3.037 13 H HA 0.747 5.304 4.556 0.002 0.000 0.355 13 H C -2.245 173.061 175.328 -0.037 0.000 1.263 13 H CA -0.830 55.231 56.048 0.021 0.000 1.129 13 H CB 1.899 31.661 29.762 0.001 0.000 1.861 13 H HN 0.614 nan 8.280 nan 0.000 0.546 14 V N 3.911 123.163 119.914 -1.102 0.000 2.697 14 V HA 0.182 4.303 4.120 0.002 0.000 0.296 14 V C -1.178 174.435 176.094 -0.801 0.000 1.140 14 V CA -0.673 61.160 62.300 -0.778 0.000 0.921 14 V CB 1.657 33.225 31.823 -0.425 0.000 1.036 14 V HN 0.772 nan 8.190 nan 0.000 0.438 15 L N 7.008 127.952 121.223 -0.464 0.000 2.342 15 L HA 0.491 4.832 4.340 0.002 0.000 0.285 15 L C -0.247 176.578 176.870 -0.074 0.000 1.095 15 L CA 0.695 55.450 54.840 -0.141 0.000 0.843 15 L CB 0.223 42.324 42.059 0.070 0.000 1.201 15 L HN 0.542 nan 8.230 nan 0.000 0.445 16 L N 7.067 128.264 121.223 -0.044 0.000 2.466 16 L HA 0.459 4.800 4.340 0.002 0.000 0.257 16 L C -1.660 175.279 176.870 0.115 0.000 1.189 16 L CA -1.708 53.162 54.840 0.049 0.000 0.813 16 L CB 0.196 42.329 42.059 0.124 0.000 1.118 16 L HN 0.562 nan 8.230 nan 0.000 0.471 17 P HA 0.121 nan 4.420 nan 0.000 0.277 17 P C -1.229 176.152 177.300 0.134 0.000 1.271 17 P CA -0.326 62.812 63.100 0.064 0.000 0.795 17 P CB 0.733 32.374 31.700 -0.098 0.000 1.101 18 F N 0.844 120.731 119.950 -0.105 0.000 2.427 18 F HA 0.449 4.977 4.527 0.002 0.000 0.346 18 F C -1.241 174.446 175.800 -0.188 0.000 1.120 18 F CA -1.125 56.852 58.000 -0.038 0.000 1.033 18 F CB 0.641 39.640 39.000 -0.001 0.000 1.126 18 F HN 0.122 nan 8.300 nan 0.000 0.462 19 Y N 5.224 125.083 120.300 -0.735 0.000 2.328 19 Y HA 0.233 4.784 4.550 0.002 0.000 0.337 19 Y C 1.352 176.596 175.900 -1.094 0.000 1.008 19 Y CA -0.268 57.404 58.100 -0.713 0.000 1.129 19 Y CB 1.525 39.773 38.460 -0.354 0.000 1.185 19 Y HN 0.743 nan 8.280 nan 0.000 0.476 20 E N 1.367 121.155 120.200 -0.687 0.000 2.107 20 E HA -0.046 4.305 4.350 0.002 0.000 0.191 20 E C -0.176 176.321 176.600 -0.173 0.000 0.982 20 E CA 0.725 56.868 56.400 -0.428 0.000 0.809 20 E CB 0.358 29.965 29.700 -0.154 0.000 0.756 20 E HN 0.615 nan 8.360 nan 0.000 0.459 21 T N 1.279 115.761 114.554 -0.121 0.000 2.806 21 T HA 0.288 4.639 4.350 0.002 0.000 0.290 21 T C 0.112 174.755 174.700 -0.095 0.000 0.966 21 T CA -0.442 61.612 62.100 -0.077 0.000 1.060 21 T CB 1.375 70.210 68.868 -0.055 0.000 0.927 21 T HN 0.057 nan 8.240 nan 0.000 0.485 22 L N 5.314 126.487 121.223 -0.083 0.000 2.456 22 L HA 0.259 4.601 4.340 0.002 0.000 0.272 22 L C -1.477 175.327 176.870 -0.109 0.000 1.189 22 L CA -1.597 53.185 54.840 -0.095 0.000 0.846 22 L CB 0.542 42.562 42.059 -0.065 0.000 1.111 22 L HN 0.457 nan 8.230 nan 0.000 0.475 23 P HA 0.144 nan 4.420 nan 0.000 0.281 23 P C -1.335 175.902 177.300 -0.104 0.000 1.249 23 P CA -0.731 62.291 63.100 -0.130 0.000 0.810 23 P CB 0.655 32.253 31.700 -0.170 0.000 1.008 24 E N 2.102 122.247 120.200 -0.091 0.000 2.413 24 E HA 0.205 4.557 4.350 0.002 0.000 0.263 24 E C -0.598 175.929 176.600 -0.121 0.000 1.015 24 E CA -0.330 56.013 56.400 -0.095 0.000 0.916 24 E CB 0.052 29.711 29.700 -0.067 0.000 0.947 24 E HN 0.302 nan 8.360 nan 0.000 0.440 25 L N 2.418 123.515 121.223 -0.211 0.000 2.334 25 L HA 0.471 4.812 4.340 0.002 0.000 0.272 25 L C -0.116 176.588 176.870 -0.276 0.000 1.020 25 L CA -1.043 53.593 54.840 -0.339 0.000 0.812 25 L CB 1.293 42.901 42.059 -0.752 0.000 1.264 25 L HN 0.656 nan 8.230 nan 0.000 0.439 26 N N 2.113 120.750 118.700 -0.105 0.000 2.785 26 N HA 0.148 4.889 4.740 0.002 0.000 0.224 26 N C -1.448 174.161 175.510 0.165 0.000 1.448 26 N CA -0.441 52.663 53.050 0.090 0.000 0.748 26 N CB 0.507 39.025 38.487 0.052 0.000 1.385 26 N HN 0.401 nan 8.380 nan 0.000 0.538 27 L N 2.334 123.742 121.223 0.309 0.000 2.562 27 L HA 0.424 4.765 4.340 0.002 0.000 0.271 27 L C -0.355 176.574 176.870 0.098 0.000 1.167 27 L CA 0.343 55.315 54.840 0.220 0.000 0.917 27 L CB -0.182 41.982 42.059 0.175 0.000 1.187 27 L HN 0.492 nan 8.230 nan 0.000 0.482 28 S N 5.459 121.219 115.700 0.100 0.000 2.521 28 S HA 0.749 5.220 4.470 0.002 0.000 0.295 28 S C -0.642 173.990 174.600 0.053 0.000 1.098 28 S CA -0.977 57.247 58.200 0.040 0.000 0.999 28 S CB 1.307 64.534 63.200 0.046 0.000 1.034 28 S HN 0.540 nan 8.310 nan 0.000 0.483 29 L N 2.498 123.709 121.223 -0.020 0.000 2.309 29 L HA 0.755 5.097 4.340 0.002 0.000 0.282 29 L C 1.205 178.090 176.870 0.025 0.000 1.036 29 L CA -0.009 54.820 54.840 -0.018 0.000 0.806 29 L CB 1.442 43.416 42.059 -0.142 0.000 1.220 29 L HN 1.174 nan 8.230 nan 0.000 0.429 30 G N 2.385 111.230 108.800 0.075 0.000 2.480 30 G HA2 -0.185 3.776 3.960 0.002 0.000 0.193 30 G HA3 -0.185 3.776 3.960 0.002 0.000 0.193 30 G C -0.195 174.747 174.900 0.070 0.000 1.004 30 G CA -0.295 44.841 45.100 0.060 0.000 0.696 30 G HN 0.521 nan 8.290 nan 0.000 0.478 31 K N 1.747 122.194 120.400 0.077 0.000 2.652 31 K HA 0.607 4.928 4.320 0.002 0.000 0.249 31 K C 0.216 176.850 176.600 0.057 0.000 0.986 31 K CA 0.210 56.536 56.287 0.065 0.000 0.867 31 K CB 1.216 33.744 32.500 0.047 0.000 1.201 31 K HN 0.416 nan 8.250 nan 0.000 0.450 32 S N 3.831 119.567 115.700 0.059 0.000 2.603 32 S HA 0.564 5.035 4.470 0.002 0.000 0.268 32 S C -2.169 172.437 174.600 0.010 0.000 1.317 32 S CA -1.060 57.137 58.200 -0.006 0.000 1.012 32 S CB 0.393 63.602 63.200 0.015 0.000 0.926 32 S HN 0.532 nan 8.310 nan 0.000 0.539 33 P HA 0.333 nan 4.420 nan 0.000 0.277 33 P C -0.601 176.542 177.300 -0.263 0.000 1.240 33 P CA -0.706 62.300 63.100 -0.157 0.000 0.798 33 P CB 0.456 32.024 31.700 -0.220 0.000 0.979 34 L N 2.893 123.944 121.223 -0.287 0.000 2.439 34 L HA 0.235 4.576 4.340 0.002 0.000 0.269 34 L C -1.770 174.795 176.870 -0.508 0.000 1.179 34 L CA -1.787 52.792 54.840 -0.436 0.000 0.828 34 L CB -0.357 41.546 42.059 -0.261 0.000 1.106 34 L HN 0.260 nan 8.230 nan 0.000 0.467 35 P HA 0.027 nan 4.420 nan 0.000 0.266 35 P C -0.999 176.122 177.300 -0.300 0.000 1.193 35 P CA -0.023 62.745 63.100 -0.554 0.000 0.770 35 P CB 0.723 32.015 31.700 -0.680 0.000 0.836 36 S N 0.740 116.330 115.700 -0.183 0.000 2.570 36 S HA 0.343 4.814 4.470 0.002 0.000 0.270 36 S C 0.740 175.353 174.600 0.023 0.000 1.149 36 S CA -0.878 57.288 58.200 -0.056 0.000 0.837 36 S CB 0.667 63.856 63.200 -0.018 0.000 1.124 36 S HN 0.183 nan 8.310 nan 0.000 0.465 37 L N 1.089 122.331 121.223 0.031 0.000 2.042 37 L HA -0.117 4.224 4.340 0.002 0.000 0.210 37 L C 2.856 179.766 176.870 0.067 0.000 1.076 37 L CA 2.190 57.059 54.840 0.048 0.000 0.749 37 L CB -0.636 41.446 42.059 0.037 0.000 0.893 37 L HN 1.006 nan 8.230 nan 0.000 0.432 38 E N 0.137 120.385 120.200 0.080 0.000 2.114 38 E HA -0.278 4.073 4.350 0.002 0.000 0.199 38 E C 1.356 177.970 176.600 0.023 0.000 1.008 38 E CA 1.735 58.173 56.400 0.064 0.000 0.810 38 E CB -0.147 29.623 29.700 0.117 0.000 0.739 38 E HN 0.544 nan 8.360 nan 0.000 0.456 39 Y N -0.772 119.514 120.300 -0.023 0.000 2.537 39 Y HA 0.254 4.805 4.550 0.002 0.000 0.303 39 Y C 1.119 177.027 175.900 0.014 0.000 1.176 39 Y CA 0.130 58.219 58.100 -0.019 0.000 1.273 39 Y CB 0.947 39.361 38.460 -0.077 0.000 1.110 39 Y HN 0.264 nan 8.280 nan 0.000 0.518 40 G N 0.300 109.173 108.800 0.121 0.000 2.147 40 G HA2 -0.276 3.685 3.960 0.002 0.000 0.244 40 G HA3 -0.276 3.685 3.960 0.002 0.000 0.244 40 G C 0.335 175.303 174.900 0.113 0.000 1.005 40 G CA -0.046 45.125 45.100 0.118 0.000 0.713 40 G HN 0.638 nan 8.290 nan 0.000 0.515 41 A N 0.077 122.942 122.820 0.075 0.000 2.561 41 A HA 0.442 4.764 4.320 0.002 0.000 0.251 41 A C 0.617 178.257 177.584 0.093 0.000 1.062 41 A CA 0.840 52.917 52.037 0.066 0.000 0.761 41 A CB 0.165 19.170 19.000 0.009 0.000 0.986 41 A HN 0.857 nan 8.150 nan 0.000 0.510 42 N N 2.472 121.230 118.700 0.097 0.000 2.448 42 N HA 0.153 4.895 4.740 0.002 0.000 0.279 42 N C 0.092 175.624 175.510 0.036 0.000 1.025 42 N CA -0.542 52.558 53.050 0.083 0.000 0.898 42 N CB 0.899 39.436 38.487 0.084 0.000 1.303 42 N HN 0.570 nan 8.380 nan 0.000 0.495 43 Y N 4.534 124.747 120.300 -0.145 0.000 2.114 43 Y HA -0.083 4.468 4.550 0.002 0.000 0.284 43 Y C 1.163 176.899 175.900 -0.273 0.000 1.143 43 Y CA 1.819 59.746 58.100 -0.289 0.000 1.135 43 Y CB -0.186 37.955 38.460 -0.531 0.000 0.980 43 Y HN 0.576 nan 8.280 nan 0.000 0.499 44 F N -0.863 119.159 119.950 0.119 0.000 2.102 44 F HA -0.230 4.299 4.527 0.002 0.000 0.298 44 F C 2.239 178.040 175.800 0.002 0.000 1.105 44 F CA 1.096 59.137 58.000 0.068 0.000 1.239 44 F CB -0.854 38.201 39.000 0.091 0.000 0.991 44 F HN 0.172 nan 8.300 nan 0.000 0.474 45 L N 0.288 121.576 121.223 0.107 0.000 2.056 45 L HA -0.161 4.180 4.340 0.002 0.000 0.207 45 L C 1.947 178.805 176.870 -0.021 0.000 1.078 45 L CA 1.938 56.772 54.840 -0.010 0.000 0.749 45 L CB -0.916 41.127 42.059 -0.028 0.000 0.901 45 L HN 0.177 nan 8.230 nan 0.000 0.433 46 Q N -1.655 118.018 119.800 -0.212 0.000 2.391 46 Q HA 0.194 4.535 4.340 0.002 0.000 0.211 46 Q C 1.668 177.419 176.000 -0.414 0.000 0.908 46 Q CA 0.971 56.485 55.803 -0.482 0.000 0.920 46 Q CB 0.764 29.149 28.738 -0.589 0.000 1.056 46 Q HN 0.538 nan 8.270 nan 0.000 0.523 47 I N -1.407 118.901 120.570 -0.436 0.000 4.578 47 I HA -0.078 4.093 4.170 0.002 0.000 0.312 47 I C 2.030 177.830 176.117 -0.530 0.000 1.224 47 I CA 0.460 61.418 61.300 -0.569 0.000 1.318 47 I CB 0.266 37.769 38.000 -0.828 0.000 1.388 47 I HN 0.015 nan 8.210 nan 0.000 0.461 48 S N 1.623 116.991 115.700 -0.554 0.000 2.392 48 S HA -0.289 4.182 4.470 0.002 0.000 0.232 48 S C 2.107 176.590 174.600 -0.195 0.000 1.041 48 S CA 1.838 59.864 58.200 -0.290 0.000 1.026 48 S CB -0.371 62.882 63.200 0.088 0.000 0.845 48 S HN 0.302 nan 8.310 nan 0.000 0.465 49 R N 0.865 121.256 120.500 -0.183 0.000 2.127 49 R HA 0.272 4.613 4.340 0.002 0.000 0.217 49 R C 2.134 178.252 176.300 -0.302 0.000 1.074 49 R CA 1.092 57.023 56.100 -0.281 0.000 0.991 49 R CB -1.056 29.074 30.300 -0.282 0.000 0.895 49 R HN 0.361 nan 8.270 nan 0.000 0.450 50 V N 1.202 120.962 119.914 -0.257 0.000 2.343 50 V HA -0.245 3.876 4.120 0.002 0.000 0.247 50 V C 1.900 177.844 176.094 -0.249 0.000 1.051 50 V CA 2.148 64.275 62.300 -0.288 0.000 1.036 50 V CB -0.714 30.966 31.823 -0.239 0.000 0.654 50 V HN 0.415 nan 8.190 nan 0.000 0.451 51 N N 0.341 118.902 118.700 -0.232 0.000 2.043 51 N HA -0.201 4.540 4.740 0.002 0.000 0.193 51 N C 1.538 176.932 175.510 -0.193 0.000 1.037 51 N CA 1.845 54.792 53.050 -0.172 0.000 0.851 51 N CB -0.246 38.167 38.487 -0.122 0.000 1.027 51 N HN 0.435 nan 8.380 nan 0.000 0.422 52 D N -0.096 120.127 120.400 -0.294 0.000 2.123 52 D HA -0.135 4.506 4.640 0.002 0.000 0.196 52 D C 1.949 178.052 176.300 -0.330 0.000 0.992 52 D CA 0.806 54.530 54.000 -0.459 0.000 0.833 52 D CB -0.271 39.944 40.800 -0.976 0.000 0.954 52 D HN 0.337 nan 8.370 nan 0.000 0.455 53 L N 0.317 121.372 121.223 -0.279 0.000 2.109 53 L HA -0.113 4.228 4.340 0.002 0.000 0.207 53 L C 2.119 178.918 176.870 -0.118 0.000 1.086 53 L CA 0.624 55.378 54.840 -0.143 0.000 0.760 53 L CB -0.333 41.602 42.059 -0.207 0.000 0.910 53 L HN -0.015 nan 8.230 nan 0.000 0.437 54 N N 1.096 119.711 118.700 -0.142 0.000 2.205 54 N HA -0.237 4.504 4.740 0.002 0.000 0.186 54 N C 1.857 177.314 175.510 -0.088 0.000 1.015 54 N CA 1.233 54.216 53.050 -0.112 0.000 0.862 54 N CB -0.023 38.397 38.487 -0.112 0.000 0.986 54 N HN 0.290 nan 8.380 nan 0.000 0.429 55 R N -0.722 119.733 120.500 -0.074 0.000 2.313 55 R HA 0.085 4.426 4.340 0.002 0.000 0.199 55 R C 0.021 176.294 176.300 -0.045 0.000 0.958 55 R CA 0.077 56.147 56.100 -0.050 0.000 1.047 55 R CB -0.102 30.179 30.300 -0.032 0.000 0.955 55 R HN 0.153 nan 8.270 nan 0.000 0.481 56 M N 2.209 121.778 119.600 -0.052 0.000 2.255 56 M HA 0.328 4.809 4.480 0.002 0.000 0.336 56 M C -2.173 174.067 176.300 -0.100 0.000 1.135 56 M CA -2.595 52.666 55.300 -0.064 0.000 1.145 56 M CB 0.675 33.234 32.600 -0.068 0.000 1.473 56 M HN -0.197 nan 8.290 nan 0.000 0.462 57 P HA 0.007 nan 4.420 nan 0.000 0.266 57 P C 0.705 177.908 177.300 -0.163 0.000 1.193 57 P CA 0.348 63.381 63.100 -0.111 0.000 0.770 57 P CB 0.419 32.071 31.700 -0.079 0.000 0.836 58 T N 0.150 114.564 114.554 -0.234 0.000 2.857 58 T HA -0.126 4.225 4.350 0.002 0.000 0.266 58 T C 1.365 175.889 174.700 -0.293 0.000 1.048 58 T CA 1.328 63.169 62.100 -0.432 0.000 1.139 58 T CB -0.520 67.953 68.868 -0.659 0.000 0.874 58 T HN 0.429 nan 8.240 nan 0.000 0.455 59 D N 0.121 120.433 120.400 -0.147 0.000 2.224 59 D HA -0.003 4.638 4.640 0.002 0.000 0.205 59 D C 2.075 178.391 176.300 0.027 0.000 0.965 59 D CA 0.547 54.523 54.000 -0.042 0.000 0.852 59 D CB -0.003 40.787 40.800 -0.016 0.000 0.947 59 D HN 0.259 nan 8.370 nan 0.000 0.494 60 M N 0.137 119.749 119.600 0.019 0.000 2.067 60 M HA -0.139 4.343 4.480 0.002 0.000 0.260 60 M C 2.303 178.704 176.300 0.169 0.000 1.069 60 M CA 0.797 56.162 55.300 0.109 0.000 1.117 60 M CB -1.157 31.427 32.600 -0.027 0.000 1.334 60 M HN 0.097 nan 8.290 nan 0.000 0.407 61 L N 0.452 121.692 121.223 0.029 0.000 2.017 61 L HA -0.195 4.146 4.340 0.002 0.000 0.208 61 L C 2.492 179.458 176.870 0.159 0.000 1.073 61 L CA 1.888 56.765 54.840 0.063 0.000 0.745 61 L CB -0.636 41.402 42.059 -0.035 0.000 0.894 61 L HN 0.261 nan 8.230 nan 0.000 0.432 62 K N -1.091 119.385 120.400 0.126 0.000 2.103 62 K HA -0.235 4.086 4.320 0.002 0.000 0.207 62 K C 2.105 178.824 176.600 0.199 0.000 1.048 62 K CA 1.815 58.228 56.287 0.209 0.000 0.930 62 K CB -0.207 32.408 32.500 0.191 0.000 0.716 62 K HN 0.252 nan 8.250 nan 0.000 0.444 63 L N 0.034 121.365 121.223 0.180 0.000 2.023 63 L HA -0.034 4.307 4.340 0.002 0.000 0.205 63 L C 1.847 178.801 176.870 0.140 0.000 1.073 63 L CA 1.584 56.505 54.840 0.134 0.000 0.745 63 L CB -0.467 41.656 42.059 0.106 0.000 0.900 63 L HN 0.080 nan 8.230 nan 0.000 0.435 64 F N -0.492 119.497 119.950 0.065 0.000 2.365 64 F HA -0.114 4.414 4.527 0.001 0.000 0.300 64 F C 2.328 178.179 175.800 0.085 0.000 1.090 64 F CA 1.438 59.476 58.000 0.063 0.000 1.408 64 F CB -0.818 38.205 39.000 0.037 0.000 1.060 64 F HN 0.312 nan 8.300 nan 0.000 0.534 65 T N -4.567 110.145 114.554 0.264 0.000 3.040 65 T HA -0.030 4.321 4.350 0.002 0.000 0.250 65 T C 1.929 176.732 174.700 0.172 0.000 1.058 65 T CA 0.233 62.454 62.100 0.201 0.000 0.988 65 T CB -0.714 68.274 68.868 0.200 0.000 0.993 65 T HN 0.425 nan 8.240 nan 0.000 0.519 66 H N 1.900 121.026 119.070 0.093 0.000 2.353 66 H HA -0.121 4.436 4.556 0.002 0.000 0.298 66 H C 0.836 176.194 175.328 0.049 0.000 1.103 66 H CA 1.951 58.040 56.048 0.068 0.000 1.293 66 H CB -0.103 29.687 29.762 0.047 0.000 1.372 66 H HN 0.317 nan 8.280 nan 0.000 0.501 67 D N 0.549 120.889 120.400 -0.100 0.000 2.355 67 D HA -0.000 4.641 4.640 0.002 0.000 0.218 67 D C 1.699 177.947 176.300 -0.087 0.000 1.004 67 D CA 0.776 54.680 54.000 -0.159 0.000 0.880 67 D CB 0.229 41.003 40.800 -0.043 0.000 0.911 67 D HN 0.699 nan 8.370 nan 0.000 0.528 68 I N -3.983 116.571 120.570 -0.027 0.000 4.050 68 I HA 0.264 4.435 4.170 0.002 0.000 0.327 68 I C 0.156 176.292 176.117 0.033 0.000 1.473 68 I CA -0.151 61.158 61.300 0.016 0.000 1.124 68 I CB 0.331 38.365 38.000 0.057 0.000 1.129 68 I HN -0.305 nan 8.210 nan 0.000 0.428 69 M N 2.889 122.491 119.600 0.004 0.000 2.268 69 M HA 0.470 4.951 4.480 0.002 0.000 0.340 69 M C -0.816 175.483 176.300 -0.001 0.000 1.099 69 M CA -0.307 55.010 55.300 0.028 0.000 1.053 69 M CB 1.548 34.179 32.600 0.051 0.000 1.284 69 M HN 0.260 nan 8.290 nan 0.000 0.410 70 L N 3.630 124.860 121.223 0.012 0.000 2.454 70 L HA 0.486 4.827 4.340 0.002 0.000 0.256 70 L C -1.769 175.104 176.870 0.005 0.000 1.136 70 L CA -1.676 53.165 54.840 0.001 0.000 0.804 70 L CB 0.206 42.271 42.059 0.010 0.000 1.181 70 L HN 0.352 nan 8.230 nan 0.000 0.469 71 P HA 0.085 nan 4.420 nan 0.000 0.269 71 P C -1.338 175.958 177.300 -0.007 0.000 1.215 71 P CA -0.257 62.840 63.100 -0.006 0.000 0.780 71 P CB 0.350 32.045 31.700 -0.007 0.000 0.898 72 E N 0.323 120.512 120.200 -0.018 0.000 2.046 72 E HA 0.207 4.558 4.350 0.002 0.000 0.279 72 E C -0.148 176.426 176.600 -0.043 0.000 0.989 72 E CA -0.182 56.201 56.400 -0.028 0.000 0.798 72 E CB 0.301 29.976 29.700 -0.042 0.000 1.086 72 E HN 0.326 nan 8.360 nan 0.000 0.399 73 S N 1.639 117.313 115.700 -0.043 0.000 2.562 73 S HA 0.004 4.475 4.470 0.002 0.000 0.246 73 S C 0.689 175.229 174.600 -0.100 0.000 1.056 73 S CA -0.617 57.545 58.200 -0.063 0.000 1.042 73 S CB 0.062 63.238 63.200 -0.040 0.000 0.822 73 S HN 0.518 nan 8.310 nan 0.000 0.465 74 D N 2.057 122.389 120.400 -0.113 0.000 2.183 74 D HA -0.061 4.580 4.640 0.002 0.000 0.205 74 D C 1.746 177.895 176.300 -0.252 0.000 0.962 74 D CA 0.279 54.197 54.000 -0.136 0.000 0.849 74 D CB -0.524 40.215 40.800 -0.101 0.000 0.978 74 D HN 0.462 nan 8.370 nan 0.000 0.488 75 L N 0.584 121.610 121.223 -0.329 0.000 1.970 75 L HA -0.204 4.137 4.340 0.002 0.000 0.212 75 L C 2.276 178.537 176.870 -1.016 0.000 1.071 75 L CA 1.870 56.319 54.840 -0.652 0.000 0.751 75 L CB -0.575 41.169 42.059 -0.525 0.000 0.889 75 L HN -0.082 nan 8.230 nan 0.000 0.432 76 D N -0.202 119.838 120.400 -0.599 0.000 2.170 76 D HA -0.225 4.416 4.640 0.002 0.000 0.193 76 D C 2.182 178.343 176.300 -0.231 0.000 1.004 76 D CA 1.345 55.149 54.000 -0.327 0.000 0.860 76 D CB -0.044 40.691 40.800 -0.109 0.000 0.931 76 D HN 0.048 nan 8.370 nan 0.000 0.448 77 K N -0.217 120.057 120.400 -0.210 0.000 2.057 77 K HA 0.002 4.323 4.320 0.002 0.000 0.206 77 K C 2.035 178.556 176.600 -0.132 0.000 1.050 77 K CA 0.209 56.421 56.287 -0.124 0.000 0.935 77 K CB -0.524 31.924 32.500 -0.087 0.000 0.715 77 K HN 0.010 nan 8.250 nan 0.000 0.439 78 V N 0.464 120.249 119.914 -0.215 0.000 2.490 78 V HA -0.260 3.861 4.120 0.002 0.000 0.250 78 V C 1.717 177.767 176.094 -0.074 0.000 1.061 78 V CA 1.607 63.804 62.300 -0.171 0.000 1.064 78 V CB -0.552 31.141 31.823 -0.216 0.000 0.670 78 V HN 0.353 nan 8.190 nan 0.000 0.461 79 Y N -0.152 120.067 120.300 -0.135 0.000 2.293 79 Y HA -0.152 4.398 4.550 0.001 0.000 0.291 79 Y C 2.680 178.512 175.900 -0.114 0.000 1.137 79 Y CA 0.844 58.858 58.100 -0.144 0.000 1.202 79 Y CB -0.007 38.384 38.460 -0.115 0.000 0.990 79 Y HN 0.308 nan 8.280 nan 0.000 0.537 80 E N 0.601 120.834 120.200 0.056 0.000 2.072 80 E HA -0.168 4.183 4.350 0.002 0.000 0.191 80 E C 2.084 178.678 176.600 -0.010 0.000 0.985 80 E CA 1.008 57.417 56.400 0.015 0.000 0.801 80 E CB -0.096 29.603 29.700 -0.001 0.000 0.750 80 E HN 0.508 nan 8.360 nan 0.000 0.452 81 I N 0.969 121.521 120.570 -0.029 0.000 2.179 81 I HA -0.268 3.903 4.170 0.002 0.000 0.242 81 I C 2.118 178.208 176.117 -0.045 0.000 1.088 81 I CA 1.065 62.342 61.300 -0.038 0.000 1.357 81 I CB -0.083 37.887 38.000 -0.050 0.000 1.051 81 I HN 0.084 nan 8.210 nan 0.000 0.409 82 L N 0.328 121.499 121.223 -0.086 0.000 2.610 82 L HA 0.003 4.344 4.340 0.002 0.000 0.232 82 L C 0.488 177.321 176.870 -0.061 0.000 1.149 82 L CA 0.273 55.036 54.840 -0.130 0.000 0.872 82 L CB -0.432 41.367 42.059 -0.433 0.000 0.992 82 L HN 0.208 nan 8.230 nan 0.000 0.447 83 K N 1.010 121.388 120.400 -0.036 0.000 3.150 83 K HA -0.169 4.152 4.320 0.002 0.000 0.267 83 K C -0.287 176.298 176.600 -0.025 0.000 1.028 83 K CA 0.510 56.788 56.287 -0.014 0.000 0.753 83 K CB -1.631 30.872 32.500 0.006 0.000 1.288 83 K HN 0.328 nan 8.250 nan 0.000 0.473 84 I N 1.556 122.088 120.570 -0.064 0.000 2.301 84 I HA 0.016 4.188 4.170 0.002 0.000 0.292 84 I C 1.326 177.372 176.117 -0.119 0.000 1.046 84 I CA -0.514 60.719 61.300 -0.112 0.000 1.282 84 I CB 0.907 38.769 38.000 -0.231 0.000 1.409 84 I HN 0.152 nan 8.210 nan 0.000 0.484 85 N N 3.463 122.108 118.700 -0.091 0.000 2.270 85 N HA -0.065 4.676 4.740 0.002 0.000 0.181 85 N C 0.310 175.751 175.510 -0.115 0.000 1.016 85 N CA 0.528 53.531 53.050 -0.079 0.000 0.870 85 N CB 0.111 38.566 38.487 -0.053 0.000 0.979 85 N HN 0.705 nan 8.380 nan 0.000 0.431 86 S N -1.079 114.522 115.700 -0.164 0.000 2.543 86 S HA 0.611 5.082 4.470 0.002 0.000 0.274 86 S C -0.816 173.630 174.600 -0.256 0.000 1.149 86 S CA -0.907 57.184 58.200 -0.182 0.000 0.866 86 S CB 1.283 64.413 63.200 -0.116 0.000 1.111 86 S HN 0.005 nan 8.310 nan 0.000 0.457 87 V N -0.617 119.121 119.914 -0.293 0.000 3.102 87 V HA 0.965 5.086 4.120 0.002 0.000 0.312 87 V C -1.019 174.893 176.094 -0.304 0.000 1.135 87 V CA -0.973 61.105 62.300 -0.369 0.000 1.022 87 V CB 1.608 33.082 31.823 -0.581 0.000 1.056 87 V HN 1.400 nan 8.190 nan 0.000 0.436 88 K N 0.502 120.687 120.400 -0.357 0.000 2.536 88 K HA 0.543 4.864 4.320 0.002 0.000 0.269 88 K C -1.283 175.053 176.600 -0.441 0.000 0.965 88 K CA -0.741 55.345 56.287 -0.336 0.000 0.860 88 K CB 2.122 34.486 32.500 -0.226 0.000 1.423 88 K HN 0.576 nan 8.250 nan 0.000 0.438 89 Y N -0.254 119.789 120.300 -0.429 0.000 2.462 89 Y HA 0.203 4.755 4.550 0.003 0.000 0.253 89 Y C -0.213 175.590 175.900 -0.162 0.000 1.095 89 Y CA -0.185 57.747 58.100 -0.280 0.000 1.283 89 Y CB 0.382 38.699 38.460 -0.239 0.000 1.138 89 Y HN 0.624 nan 8.280 nan 0.000 0.522 90 Y N -2.694 117.682 120.300 0.128 0.000 2.655 90 Y HA 0.776 5.328 4.550 0.003 0.000 0.336 90 Y C 0.097 176.041 175.900 0.072 0.000 1.154 90 Y CA -2.749 55.398 58.100 0.080 0.000 1.055 90 Y CB 0.974 39.470 38.460 0.060 0.000 1.295 90 Y HN -0.002 nan 8.280 nan 0.000 0.465 91 G N 1.162 110.161 108.800 0.332 0.000 3.436 91 G HA2 -0.133 3.829 3.960 0.002 0.000 0.685 91 G HA3 -0.133 3.829 3.960 0.002 0.000 0.685 91 G C -0.052 174.933 174.900 0.142 0.000 1.039 91 G CA -0.140 45.103 45.100 0.238 0.000 0.879 91 G HN 1.157 nan 8.290 nan 0.000 0.478 92 R N 1.798 122.375 120.500 0.128 0.000 2.075 92 R HA -0.084 4.257 4.340 0.002 0.000 0.230 92 R C 3.100 179.433 176.300 0.055 0.000 1.140 92 R CA 2.804 58.960 56.100 0.093 0.000 0.928 92 R CB -0.416 29.943 30.300 0.098 0.000 0.834 92 R HN 1.176 nan 8.270 nan 0.000 0.429 93 S N -0.600 115.133 115.700 0.055 0.000 2.474 93 S HA -0.041 4.430 4.470 0.002 0.000 0.235 93 S C 0.509 175.123 174.600 0.023 0.000 0.997 93 S CA 0.812 59.033 58.200 0.035 0.000 0.949 93 S CB -0.344 62.879 63.200 0.037 0.000 0.766 93 S HN 0.295 nan 8.310 nan 0.000 0.517 94 T N 3.149 117.722 114.554 0.032 0.000 2.870 94 T HA 0.275 4.626 4.350 0.002 0.000 0.300 94 T C -0.299 174.387 174.700 -0.023 0.000 0.989 94 T CA 0.039 62.146 62.100 0.012 0.000 1.139 94 T CB 0.620 69.504 68.868 0.026 0.000 0.920 94 T HN 0.320 nan 8.240 nan 0.000 0.537 95 K N 2.141 122.518 120.400 -0.038 0.000 2.358 95 K HA 0.692 5.013 4.320 0.002 0.000 0.260 95 K C -0.431 176.123 176.600 -0.077 0.000 0.956 95 K CA -0.569 55.678 56.287 -0.067 0.000 0.834 95 K CB 1.833 34.297 32.500 -0.060 0.000 1.102 95 K HN 0.660 nan 8.250 nan 0.000 0.431 96 A N 1.812 124.570 122.820 -0.105 0.000 2.437 96 A HA 0.373 4.695 4.320 0.002 0.000 0.288 96 A C -0.148 177.370 177.584 -0.111 0.000 1.201 96 A CA -0.619 51.350 52.037 -0.113 0.000 0.795 96 A CB 0.771 19.684 19.000 -0.145 0.000 1.359 96 A HN 0.670 nan 8.150 nan 0.000 0.435 97 D N -0.153 120.186 120.400 -0.102 0.000 2.277 97 D HA 0.323 4.964 4.640 0.002 0.000 0.208 97 D C 0.597 176.894 176.300 -0.005 0.000 0.962 97 D CA 1.822 55.794 54.000 -0.046 0.000 0.865 97 D CB 0.258 41.037 40.800 -0.034 0.000 0.939 97 D HN 0.735 nan 8.370 nan 0.000 0.510 98 A N -0.244 122.519 122.820 -0.094 0.000 2.572 98 A HA 0.582 4.903 4.320 0.002 0.000 0.295 98 A C -1.181 176.324 177.584 -0.132 0.000 1.072 98 A CA -0.596 51.406 52.037 -0.059 0.000 0.691 98 A CB 1.794 20.728 19.000 -0.110 0.000 1.291 98 A HN -0.118 nan 8.150 nan 0.000 0.404 99 V N 1.545 121.430 119.914 -0.048 0.000 2.417 99 V HA 0.585 4.706 4.120 0.002 0.000 0.291 99 V C -0.297 175.739 176.094 -0.098 0.000 1.024 99 V CA -0.431 61.830 62.300 -0.066 0.000 0.861 99 V CB 1.266 33.150 31.823 0.101 0.000 0.985 99 V HN 0.716 nan 8.190 nan 0.000 0.436 100 V N 3.003 122.765 119.914 -0.253 0.000 2.815 100 V HA 0.952 5.073 4.120 0.002 0.000 0.314 100 V C 0.056 176.044 176.094 -0.178 0.000 1.064 100 V CA -0.656 61.482 62.300 -0.270 0.000 0.952 100 V CB 2.029 33.570 31.823 -0.470 0.000 1.020 100 V HN 1.010 nan 8.190 nan 0.000 0.439 101 A N 1.371 124.158 122.820 -0.055 0.000 2.402 101 A HA 0.635 4.956 4.320 0.002 0.000 0.291 101 A C -1.223 176.402 177.584 0.068 0.000 1.051 101 A CA -0.418 51.656 52.037 0.062 0.000 0.716 101 A CB 1.297 20.303 19.000 0.010 0.000 1.223 101 A HN 0.726 nan 8.150 nan 0.000 0.425 102 D N 3.268 123.759 120.400 0.152 0.000 2.456 102 D HA 0.274 4.915 4.640 0.002 0.000 0.219 102 D C 0.439 176.765 176.300 0.043 0.000 1.126 102 D CA -0.102 53.950 54.000 0.085 0.000 0.890 102 D CB 0.649 41.521 40.800 0.120 0.000 1.025 102 D HN 0.485 nan 8.370 nan 0.000 0.511 103 L N 2.194 123.430 121.223 0.023 0.000 2.591 103 L HA 0.018 4.359 4.340 0.002 0.000 0.228 103 L C 1.337 178.207 176.870 -0.000 0.000 1.133 103 L CA -0.008 54.847 54.840 0.025 0.000 0.880 103 L CB -0.159 41.928 42.059 0.045 0.000 1.033 103 L HN 0.284 nan 8.230 nan 0.000 0.450 104 S N 0.073 115.757 115.700 -0.027 0.000 2.641 104 S HA 0.422 4.894 4.470 0.002 0.000 0.261 104 S C 0.280 174.797 174.600 -0.137 0.000 1.257 104 S CA -0.233 57.926 58.200 -0.068 0.000 0.983 104 S CB 1.533 64.691 63.200 -0.070 0.000 0.990 104 S HN 0.134 nan 8.310 nan 0.000 0.572 105 A N 1.288 123.967 122.820 -0.234 0.000 2.801 105 A HA 0.414 4.735 4.320 0.002 0.000 0.344 105 A C 0.409 177.839 177.584 -0.256 0.000 1.322 105 A CA -0.726 51.077 52.037 -0.389 0.000 0.913 105 A CB -0.245 18.209 19.000 -0.911 0.000 1.140 105 A HN 0.764 nan 8.150 nan 0.000 0.487 106 R N 2.300 122.702 120.500 -0.163 0.000 2.473 106 R HA -0.039 4.302 4.340 0.002 0.000 0.315 106 R C -0.324 175.915 176.300 -0.103 0.000 0.972 106 R CA 0.599 56.635 56.100 -0.107 0.000 1.047 106 R CB -0.131 30.125 30.300 -0.072 0.000 0.932 106 R HN 0.779 nan 8.270 nan 0.000 0.411 107 N N 1.354 120.007 118.700 -0.079 0.000 2.850 107 N HA -0.204 4.537 4.740 0.002 0.000 0.249 107 N C -1.130 174.344 175.510 -0.060 0.000 1.060 107 N CA 1.782 54.801 53.050 -0.052 0.000 0.825 107 N CB -0.932 37.533 38.487 -0.037 0.000 1.132 107 N HN 0.773 nan 8.380 nan 0.000 0.564 108 K N -0.958 119.385 120.400 -0.096 0.000 2.340 108 K HA 0.672 4.993 4.320 0.002 0.000 0.244 108 K C 0.602 177.211 176.600 0.015 0.000 0.973 108 K CA -0.982 55.252 56.287 -0.088 0.000 0.828 108 K CB 1.967 34.386 32.500 -0.135 0.000 1.226 108 K HN -0.039 nan 8.250 nan 0.000 0.437 109 L N 0.102 121.367 121.223 0.070 0.000 2.730 109 L HA 0.406 4.747 4.340 0.002 0.000 0.236 109 L C -0.663 176.389 176.870 0.304 0.000 1.061 109 L CA 0.441 55.407 54.840 0.210 0.000 0.898 109 L CB 0.540 42.728 42.059 0.216 0.000 1.270 109 L HN 0.772 nan 8.230 nan 0.000 0.500 110 F N -2.353 117.703 119.950 0.176 0.000 2.563 110 F HA 0.563 5.091 4.527 0.002 0.000 0.316 110 F C 0.854 176.650 175.800 -0.006 0.000 1.076 110 F CA -0.887 57.122 58.000 0.015 0.000 0.921 110 F CB 1.192 40.190 39.000 -0.003 0.000 1.209 110 F HN -0.281 nan 8.300 nan 0.000 0.462 111 K N 1.130 121.505 120.400 -0.043 0.000 2.007 111 K HA 0.172 4.493 4.320 0.002 0.000 0.206 111 K C 0.028 176.688 176.600 0.099 0.000 1.047 111 K CA 1.161 57.377 56.287 -0.118 0.000 0.937 111 K CB 0.067 32.394 32.500 -0.287 0.000 0.718 111 K HN 0.606 nan 8.250 nan 0.000 0.438 112 R N 0.546 121.188 120.500 0.235 0.000 2.744 112 R HA 0.224 4.565 4.340 0.002 0.000 0.279 112 R C -1.211 175.294 176.300 0.342 0.000 0.977 112 R CA -0.790 55.451 56.100 0.234 0.000 0.906 112 R CB 1.847 32.208 30.300 0.102 0.000 1.197 112 R HN -0.078 nan 8.270 nan 0.000 0.463 113 E N 2.483 122.861 120.200 0.298 0.000 2.220 113 E HA 0.066 4.417 4.350 0.002 0.000 0.272 113 E C -0.925 175.684 176.600 0.015 0.000 1.099 113 E CA -0.064 56.430 56.400 0.157 0.000 0.907 113 E CB 0.395 30.203 29.700 0.179 0.000 1.022 113 E HN 0.424 nan 8.360 nan 0.000 0.428 114 R N 2.663 123.110 120.500 -0.088 0.000 2.643 114 R HA 0.374 4.715 4.340 0.002 0.000 0.269 114 R C -1.181 175.054 176.300 -0.109 0.000 1.037 114 R CA -0.908 55.149 56.100 -0.071 0.000 0.894 114 R CB 0.731 31.006 30.300 -0.042 0.000 1.238 114 R HN 0.341 nan 8.270 nan 0.000 0.459 115 D N 2.052 122.407 120.400 -0.075 0.000 2.539 115 D HA 0.440 5.081 4.640 0.002 0.000 0.280 115 D C -0.471 175.789 176.300 -0.066 0.000 1.208 115 D CA -0.615 53.340 54.000 -0.076 0.000 1.088 115 D CB 0.729 41.497 40.800 -0.053 0.000 1.149 115 D HN 0.724 nan 8.370 nan 0.000 0.596 116 A N 0.211 122.997 122.820 -0.057 0.000 2.396 116 A HA 0.374 4.695 4.320 0.002 0.000 0.279 116 A C 0.438 178.000 177.584 -0.036 0.000 1.165 116 A CA -0.537 51.470 52.037 -0.050 0.000 0.824 116 A CB -0.797 18.175 19.000 -0.046 0.000 1.100 116 A HN 0.460 nan 8.150 nan 0.000 0.516 117 I N 3.027 123.576 120.570 -0.034 0.000 2.587 117 I HA -0.023 4.148 4.170 0.002 0.000 0.284 117 I C 1.175 177.282 176.117 -0.017 0.000 1.134 117 I CA 0.270 61.555 61.300 -0.025 0.000 1.410 117 I CB 0.736 38.721 38.000 -0.025 0.000 1.392 117 I HN 0.755 nan 8.210 nan 0.000 0.545 118 K N 3.648 124.040 120.400 -0.014 0.000 2.288 118 K HA 0.000 4.321 4.320 0.002 0.000 0.201 118 K C 0.372 176.969 176.600 -0.005 0.000 1.048 118 K CA 0.622 56.904 56.287 -0.009 0.000 0.956 118 K CB 0.015 32.510 32.500 -0.009 0.000 0.746 118 K HN 0.822 nan 8.250 nan 0.000 0.461 125 E N 1.655 121.845 120.200 -0.017 0.000 2.354 125 E HA 0.374 4.726 4.350 0.002 0.000 0.283 125 E C -1.415 175.162 176.600 -0.038 0.000 0.938 125 E CA -0.764 55.623 56.400 -0.020 0.000 0.777 125 E CB 1.375 31.064 29.700 -0.020 0.000 1.222 125 E HN 0.472 nan 8.360 nan 0.000 0.423 126 N N 3.004 121.678 118.700 -0.044 0.000 2.406 126 N HA 0.011 4.752 4.740 0.002 0.000 0.265 126 N C -0.157 175.295 175.510 -0.097 0.000 1.203 126 N CA 0.325 53.334 53.050 -0.069 0.000 0.945 126 N CB 0.472 38.919 38.487 -0.066 0.000 1.165 126 N HN 0.551 nan 8.380 nan 0.000 0.485 127 N N 3.217 121.862 118.700 -0.091 0.000 2.322 127 N HA 0.174 4.915 4.740 0.002 0.000 0.194 127 N C -0.792 174.658 175.510 -0.100 0.000 1.126 127 N CA 0.057 53.053 53.050 -0.091 0.000 0.845 127 N CB 0.087 38.545 38.487 -0.048 0.000 0.976 127 N HN 0.499 nan 8.380 nan 0.000 0.475 128 L N -0.206 120.945 121.223 -0.120 0.000 2.333 128 L HA 0.353 4.694 4.340 0.002 0.000 0.269 128 L C -0.471 176.326 176.870 -0.123 0.000 1.010 128 L CA -1.094 53.702 54.840 -0.075 0.000 0.818 128 L CB 1.377 43.412 42.059 -0.041 0.000 1.306 128 L HN 0.016 nan 8.230 nan 0.000 0.430 129 Y N 2.914 123.237 120.300 0.038 0.000 2.903 129 Y HA 0.462 5.013 4.550 0.001 0.000 0.387 129 Y C -0.183 175.737 175.900 0.034 0.000 1.189 129 Y CA -0.125 57.992 58.100 0.028 0.000 1.856 129 Y CB -0.086 38.385 38.460 0.019 0.000 1.917 129 Y HN 0.247 nan 8.280 nan 0.000 0.448 130 I N -0.847 119.795 120.570 0.119 0.000 2.644 130 I HA 0.141 4.312 4.170 0.002 0.000 0.291 130 I C 0.245 176.375 176.117 0.022 0.000 1.180 130 I CA -0.885 60.473 61.300 0.096 0.000 1.040 130 I CB 2.099 40.136 38.000 0.061 0.000 1.255 130 I HN 0.024 nan 8.210 nan 0.000 0.422 131 S N 2.599 118.329 115.700 0.050 0.000 3.641 131 S HA -0.191 4.280 4.470 0.002 0.000 0.346 131 S C -0.194 174.332 174.600 -0.123 0.000 1.074 131 S CA 1.036 59.126 58.200 -0.184 0.000 1.026 131 S CB -0.956 61.932 63.200 -0.521 0.000 0.908 131 S HN 0.859 nan 8.310 nan 0.000 0.479 132 D N 0.377 120.865 120.400 0.147 0.000 2.479 132 D HA 0.418 5.059 4.640 0.002 0.000 0.247 132 D C 0.917 177.367 176.300 0.249 0.000 1.119 132 D CA -0.970 53.130 54.000 0.167 0.000 0.922 132 D CB -0.080 40.766 40.800 0.076 0.000 1.014 132 D HN 0.470 nan 8.370 nan 0.000 0.510 133 Y N 2.265 122.789 120.300 0.372 0.000 2.315 133 Y HA -0.088 4.463 4.550 0.003 0.000 0.288 133 Y C 1.385 177.365 175.900 0.134 0.000 1.154 133 Y CA 1.043 59.290 58.100 0.245 0.000 1.229 133 Y CB -0.246 38.292 38.460 0.131 0.000 0.980 133 Y HN 0.103 nan 8.280 nan 0.000 0.540 134 K N 0.391 120.429 120.400 -0.604 0.000 2.442 134 K HA -0.049 4.272 4.320 0.002 0.000 0.198 134 K C 1.647 178.211 176.600 -0.061 0.000 1.042 134 K CA 1.213 57.275 56.287 -0.374 0.000 0.958 134 K CB -0.224 32.033 32.500 -0.406 0.000 0.766 134 K HN 0.518 nan 8.250 nan 0.000 0.474 135 M N 0.469 120.085 119.600 0.026 0.000 2.549 135 M HA -0.078 4.403 4.480 0.002 0.000 0.260 135 M C 0.418 176.795 176.300 0.128 0.000 1.076 135 M CA 0.587 55.950 55.300 0.105 0.000 1.090 135 M CB -0.025 32.662 32.600 0.146 0.000 1.418 135 M HN 0.056 nan 8.290 nan 0.000 0.486 136 L N 2.227 123.531 121.223 0.134 0.000 2.302 136 L HA 0.168 4.509 4.340 0.002 0.000 0.285 136 L C 0.478 177.512 176.870 0.273 0.000 1.090 136 L CA 0.053 55.000 54.840 0.178 0.000 0.866 136 L CB 0.270 42.418 42.059 0.147 0.000 1.244 136 L HN 0.073 nan 8.230 nan 0.000 0.435 137 T N 0.063 114.813 114.554 0.327 0.000 2.897 137 T HA 0.222 4.574 4.350 0.002 0.000 0.278 137 T C 0.756 175.816 174.700 0.599 0.000 0.981 137 T CA -0.520 61.856 62.100 0.459 0.000 0.973 137 T CB 0.630 69.697 68.868 0.332 0.000 1.092 137 T HN 0.283 nan 8.240 nan 0.000 0.543 138 F N 0.958 121.141 119.950 0.389 0.000 2.664 138 F HA 0.077 4.604 4.527 0.001 0.000 0.297 138 F C 1.120 177.121 175.800 0.334 0.000 1.164 138 F CA -0.017 58.053 58.000 0.117 0.000 1.472 138 F CB -1.068 37.979 39.000 0.079 0.000 1.108 138 F HN 0.612 nan 8.300 nan 0.000 0.596 139 D N -0.522 120.049 120.400 0.285 0.000 2.264 139 D HA -0.167 4.474 4.640 0.002 0.000 0.208 139 D C 2.423 178.664 176.300 -0.098 0.000 0.966 139 D CA 1.394 55.411 54.000 0.027 0.000 0.864 139 D CB -0.260 40.577 40.800 0.061 0.000 0.933 139 D HN 0.287 nan 8.370 nan 0.000 0.499 140 V N -0.896 118.959 119.914 -0.097 0.000 2.324 140 V HA -0.303 3.818 4.120 0.002 0.000 0.250 140 V C 1.777 177.756 176.094 -0.191 0.000 1.060 140 V CA 1.533 63.720 62.300 -0.188 0.000 1.042 140 V CB -1.175 30.458 31.823 -0.317 0.000 0.650 140 V HN 0.184 nan 8.190 nan 0.000 0.450 141 F N 0.413 120.318 119.950 -0.074 0.000 2.797 141 F HA 0.253 4.781 4.527 0.002 0.000 0.302 141 F C 2.511 178.343 175.800 0.053 0.000 1.130 141 F CA 0.540 58.511 58.000 -0.049 0.000 1.387 141 F CB -0.226 38.633 39.000 -0.235 0.000 1.107 141 F HN 0.035 nan 8.300 nan 0.000 0.577 142 R N 1.832 122.335 120.500 0.006 0.000 2.094 142 R HA -0.170 4.171 4.340 0.002 0.000 0.239 142 R C -0.834 175.556 176.300 0.149 0.000 1.137 142 R CA 2.012 58.013 56.100 -0.166 0.000 0.943 142 R CB -1.552 28.267 30.300 -0.801 0.000 0.850 142 R HN 0.042 nan 8.270 nan 0.000 0.433 143 P HA -0.196 nan 4.420 nan 0.000 0.218 143 P C 0.861 178.371 177.300 0.350 0.000 1.150 143 P CA 1.507 64.737 63.100 0.217 0.000 0.841 143 P CB -0.110 31.710 31.700 0.201 0.000 0.784 144 L N -3.732 117.710 121.223 0.364 0.000 2.217 144 L HA -0.074 4.267 4.340 0.002 0.000 0.211 144 L C 2.165 179.198 176.870 0.271 0.000 1.107 144 L CA 0.926 55.946 54.840 0.300 0.000 0.783 144 L CB -0.859 41.311 42.059 0.184 0.000 0.919 144 L HN -0.078 nan 8.230 nan 0.000 0.442 145 F N 0.677 120.775 119.950 0.246 0.000 2.216 145 F HA -0.213 4.316 4.527 0.003 0.000 0.300 145 F C 2.059 177.991 175.800 0.219 0.000 1.085 145 F CA 1.373 59.516 58.000 0.238 0.000 1.326 145 F CB -0.136 39.034 39.000 0.282 0.000 1.027 145 F HN 0.180 nan 8.300 nan 0.000 0.497 146 D N -1.537 119.104 120.400 0.400 0.000 2.379 146 D HA -0.018 4.623 4.640 0.002 0.000 0.208 146 D C 0.181 176.627 176.300 0.243 0.000 1.065 146 D CA 0.011 54.184 54.000 0.287 0.000 0.848 146 D CB -0.087 40.858 40.800 0.241 0.000 0.949 146 D HN 0.128 nan 8.370 nan 0.000 0.509 147 F N 2.107 122.148 119.950 0.151 0.000 2.533 147 F HA -0.014 4.514 4.527 0.002 0.000 0.378 147 F C 0.835 176.694 175.800 0.097 0.000 1.070 147 F CA 0.045 58.123 58.000 0.130 0.000 1.172 147 F CB 0.596 39.702 39.000 0.176 0.000 1.085 147 F HN -0.353 nan 8.300 nan 0.000 0.552 148 V N 4.756 124.506 119.914 -0.273 0.000 4.262 148 V HA 0.075 4.196 4.120 0.002 0.000 0.188 148 V C 0.582 176.534 176.094 -0.237 0.000 1.073 148 V CA -0.012 62.210 62.300 -0.130 0.000 1.445 148 V CB 0.023 31.793 31.823 -0.088 0.000 1.904 148 V HN 0.679 nan 8.190 nan 0.000 0.449 149 N N -0.136 118.408 118.700 -0.260 0.000 2.328 149 N HA 0.227 4.968 4.740 0.002 0.000 0.247 149 N C -0.489 174.858 175.510 -0.271 0.000 1.165 149 N CA -0.203 52.733 53.050 -0.191 0.000 0.873 149 N CB 0.613 39.045 38.487 -0.092 0.000 1.125 149 N HN 0.389 nan 8.380 nan 0.000 0.513 150 E N 1.024 120.884 120.200 -0.566 0.000 2.409 150 E HA 0.028 4.379 4.350 0.002 0.000 0.257 150 E C 1.069 177.564 176.600 -0.174 0.000 1.150 150 E CA 0.200 56.354 56.400 -0.410 0.000 0.942 150 E CB 1.045 30.427 29.700 -0.530 0.000 0.979 150 E HN 0.090 nan 8.360 nan 0.000 0.447 151 K N 0.768 121.132 120.400 -0.059 0.000 2.168 151 K HA 0.049 4.370 4.320 0.002 0.000 0.201 151 K C -0.267 176.249 176.600 -0.141 0.000 1.049 151 K CA 0.590 56.819 56.287 -0.095 0.000 0.974 151 K CB 0.266 32.668 32.500 -0.164 0.000 0.792 151 K HN 0.449 nan 8.250 nan 0.000 0.463 152 Y N -0.685 119.655 120.300 0.067 0.000 2.487 152 Y HA 0.380 4.931 4.550 0.002 0.000 0.337 152 Y C -0.704 175.229 175.900 0.054 0.000 1.076 152 Y CA -1.134 56.984 58.100 0.030 0.000 1.115 152 Y CB 1.937 40.379 38.460 -0.031 0.000 1.235 152 Y HN -0.017 nan 8.280 nan 0.000 0.468 153 C N 5.368 124.711 119.300 0.072 0.000 2.407 153 C HA 0.691 5.152 4.460 0.002 0.000 0.328 153 C C -0.924 173.972 174.990 -0.156 0.000 1.137 153 C CA -0.681 58.300 59.018 -0.061 0.000 1.390 153 C CB -1.684 25.855 27.740 -0.335 0.000 1.989 153 C HN 0.694 nan 8.230 nan 0.000 0.432 154 I N 6.404 126.919 120.570 -0.090 0.000 2.412 154 I HA 0.586 4.757 4.170 0.002 0.000 0.296 154 I C -0.314 175.725 176.117 -0.131 0.000 0.987 154 I CA -0.624 60.610 61.300 -0.110 0.000 1.180 154 I CB 1.652 39.636 38.000 -0.026 0.000 1.340 154 I HN 0.476 nan 8.210 nan 0.000 0.455 155 I N 5.099 125.573 120.570 -0.161 0.000 2.548 155 I HA 0.210 4.381 4.170 0.002 0.000 0.287 155 I C -0.433 175.623 176.117 -0.102 0.000 1.103 155 I CA -0.705 60.515 61.300 -0.133 0.000 1.049 155 I CB 2.290 40.175 38.000 -0.191 0.000 1.232 155 I HN 0.532 nan 8.210 nan 0.000 0.429 156 K N 7.683 128.045 120.400 -0.063 0.000 2.250 156 K HA 0.443 4.764 4.320 0.002 0.000 0.285 156 K C -0.759 175.825 176.600 -0.027 0.000 1.097 156 K CA -0.395 55.860 56.287 -0.054 0.000 0.913 156 K CB 0.353 32.822 32.500 -0.052 0.000 1.179 156 K HN 0.544 nan 8.250 nan 0.000 0.462 157 L N 6.762 127.976 121.223 -0.014 0.000 2.426 157 L HA 0.162 4.503 4.340 0.002 0.000 0.271 157 L C -1.265 175.626 176.870 0.035 0.000 1.169 157 L CA -1.533 53.324 54.840 0.029 0.000 0.836 157 L CB 0.739 42.840 42.059 0.070 0.000 1.112 157 L HN 0.603 nan 8.230 nan 0.000 0.465 158 P HA 0.009 nan 4.420 nan 0.000 0.230 158 P C 0.416 177.776 177.300 0.100 0.000 1.168 158 P CA 0.605 63.741 63.100 0.060 0.000 0.793 158 P CB 0.604 32.349 31.700 0.076 0.000 0.851 159 T N -0.852 113.791 114.554 0.148 0.000 2.843 159 T HA 0.540 4.891 4.350 0.002 0.000 0.302 159 T C -0.671 174.191 174.700 0.269 0.000 1.232 159 T CA -0.574 61.658 62.100 0.220 0.000 1.009 159 T CB 0.833 69.880 68.868 0.298 0.000 1.254 159 T HN -0.227 nan 8.240 nan 0.000 0.504 160 L N 2.353 123.786 121.223 0.351 0.000 3.202 160 L HA 0.512 4.853 4.340 0.002 0.000 0.278 160 L C -0.720 176.537 176.870 0.645 0.000 1.268 160 L CA -0.320 54.792 54.840 0.454 0.000 1.034 160 L CB 0.352 42.534 42.059 0.204 0.000 1.407 160 L HN 0.451 nan 8.230 nan 0.000 0.581 161 F N 1.041 121.220 119.950 0.382 0.000 2.469 161 F HA 0.767 5.295 4.527 0.002 0.000 0.332 161 F C 0.761 176.682 175.800 0.201 0.000 1.103 161 F CA -0.025 58.151 58.000 0.295 0.000 0.979 161 F CB 1.246 40.394 39.000 0.247 0.000 1.137 161 F HN 0.096 nan 8.300 nan 0.000 0.463 162 G N 5.353 113.725 108.800 -0.713 0.000 2.685 162 G HA2 -0.239 3.722 3.960 0.002 0.000 0.387 162 G HA3 -0.239 3.722 3.960 0.002 0.000 0.387 162 G C 0.166 174.861 174.900 -0.342 0.000 1.324 162 G CA -0.090 44.596 45.100 -0.690 0.000 0.878 162 G HN 1.013 nan 8.290 nan 0.000 0.527 163 R N -0.119 120.114 120.500 -0.445 0.000 2.100 163 R HA 0.129 4.470 4.340 0.002 0.000 0.220 163 R C 2.839 178.912 176.300 -0.377 0.000 1.091 163 R CA 1.895 57.634 56.100 -0.601 0.000 0.986 163 R CB -0.877 28.874 30.300 -0.915 0.000 0.888 163 R HN 1.060 nan 8.270 nan 0.000 0.444 164 G N 0.514 109.156 108.800 -0.263 0.000 2.505 164 G HA2 -0.256 3.705 3.960 0.002 0.000 0.220 164 G HA3 -0.256 3.705 3.960 0.002 0.000 0.220 164 G C 1.298 176.154 174.900 -0.073 0.000 1.145 164 G CA 1.226 46.212 45.100 -0.190 0.000 0.761 164 G HN 0.234 nan 8.290 nan 0.000 0.571 165 V N 0.759 120.654 119.914 -0.031 0.000 2.548 165 V HA -0.027 4.094 4.120 0.002 0.000 0.249 165 V C 2.716 178.775 176.094 -0.059 0.000 1.055 165 V CA 1.133 63.453 62.300 0.034 0.000 1.065 165 V CB -0.219 31.686 31.823 0.136 0.000 0.681 165 V HN 0.394 nan 8.190 nan 0.000 0.462 166 I N 0.070 120.520 120.570 -0.200 0.000 2.286 166 I HA -0.177 3.994 4.170 0.002 0.000 0.245 166 I C 2.250 178.445 176.117 0.130 0.000 1.104 166 I CA 1.460 62.626 61.300 -0.223 0.000 1.397 166 I CB -0.389 37.543 38.000 -0.113 0.000 1.072 166 I HN 0.291 nan 8.210 nan 0.000 0.417 167 D N 0.569 121.037 120.400 0.114 0.000 2.097 167 D HA -0.152 4.489 4.640 0.002 0.000 0.195 167 D C 2.188 178.600 176.300 0.186 0.000 0.989 167 D CA 1.500 55.572 54.000 0.119 0.000 0.827 167 D CB -0.390 40.447 40.800 0.062 0.000 0.966 167 D HN 0.168 nan 8.370 nan 0.000 0.456 168 T N 0.436 115.137 114.554 0.245 0.000 2.665 168 T HA -0.215 4.136 4.350 0.002 0.000 0.268 168 T C 1.834 176.764 174.700 0.385 0.000 1.035 168 T CA 1.342 63.666 62.100 0.372 0.000 1.151 168 T CB -0.225 68.798 68.868 0.258 0.000 0.862 168 T HN 0.027 nan 8.240 nan 0.000 0.438 169 M N 0.573 120.369 119.600 0.326 0.000 2.229 169 M HA 0.077 4.558 4.480 0.002 0.000 0.264 169 M C 2.116 178.668 176.300 0.419 0.000 1.063 169 M CA 1.165 56.711 55.300 0.410 0.000 1.114 169 M CB -0.329 32.500 32.600 0.383 0.000 1.387 169 M HN -0.047 nan 8.290 nan 0.000 0.420 170 R N -0.194 120.428 120.500 0.204 0.000 2.189 170 R HA -0.014 4.327 4.340 0.002 0.000 0.218 170 R C 1.845 178.065 176.300 -0.133 0.000 1.074 170 R CA 0.977 56.921 56.100 -0.261 0.000 0.991 170 R CB -0.319 29.501 30.300 -0.800 0.000 0.883 170 R HN 0.414 nan 8.270 nan 0.000 0.457 171 I N -0.554 120.014 120.570 -0.003 0.000 2.286 171 I HA -0.271 3.900 4.170 0.002 0.000 0.245 171 I C 1.723 177.784 176.117 -0.093 0.000 1.104 171 I CA 1.209 62.446 61.300 -0.105 0.000 1.397 171 I CB -0.529 37.377 38.000 -0.157 0.000 1.072 171 I HN 0.149 nan 8.210 nan 0.000 0.417 172 Y N 0.691 121.061 120.300 0.117 0.000 2.181 172 Y HA -0.265 4.286 4.550 0.002 0.000 0.288 172 Y C 2.795 178.860 175.900 0.276 0.000 1.146 172 Y CA 1.356 59.580 58.100 0.206 0.000 1.164 172 Y CB -0.415 38.164 38.460 0.199 0.000 0.982 172 Y HN 0.227 nan 8.280 nan 0.000 0.515 173 C N -0.754 118.797 119.300 0.418 0.000 2.485 173 C HA -0.069 4.392 4.460 0.002 0.000 0.283 173 C C 2.438 177.652 174.990 0.374 0.000 1.478 173 C CA 0.997 60.280 59.018 0.441 0.000 1.741 173 C CB -1.416 26.640 27.740 0.527 0.000 1.675 173 C HN 0.415 nan 8.230 nan 0.000 0.573 174 S N 0.049 115.872 115.700 0.205 0.000 2.514 174 S HA 0.231 4.702 4.470 0.002 0.000 0.223 174 S C 1.535 176.220 174.600 0.142 0.000 1.046 174 S CA 0.151 58.418 58.200 0.111 0.000 0.914 174 S CB 0.077 63.250 63.200 -0.046 0.000 0.807 174 S HN 0.573 nan 8.310 nan 0.000 0.497 175 L N -0.139 121.089 121.223 0.008 0.000 2.270 175 L HA 0.270 4.612 4.340 0.002 0.000 0.210 175 L C -0.459 176.073 176.870 -0.563 0.000 1.104 175 L CA 0.753 55.409 54.840 -0.307 0.000 0.804 175 L CB -0.017 41.751 42.059 -0.485 0.000 0.937 175 L HN 0.177 nan 8.230 nan 0.000 0.450 176 F N -1.049 118.968 119.950 0.111 0.000 2.565 176 F HA 0.325 4.853 4.527 0.002 0.000 0.313 176 F C 0.964 176.782 175.800 0.029 0.000 1.091 176 F CA -0.898 57.123 58.000 0.035 0.000 0.915 176 F CB 1.502 40.534 39.000 0.053 0.000 1.208 176 F HN -0.318 nan 8.300 nan 0.000 0.453 177 K N 0.521 120.859 120.400 -0.104 0.000 2.444 177 K HA 0.071 4.392 4.320 0.002 0.000 0.193 177 K C 0.067 176.626 176.600 -0.068 0.000 1.024 177 K CA 0.367 56.381 56.287 -0.455 0.000 1.077 177 K CB 0.070 32.119 32.500 -0.752 0.000 0.833 177 K HN 0.301 nan 8.250 nan 0.000 0.517 178 N N 0.793 119.538 118.700 0.074 0.000 2.685 178 N HA 0.114 4.855 4.740 0.002 0.000 0.252 178 N C -1.952 173.616 175.510 0.096 0.000 1.261 178 N CA -0.161 52.935 53.050 0.077 0.000 0.768 178 N CB 1.262 39.768 38.487 0.031 0.000 1.304 178 N HN -0.264 nan 8.380 nan 0.000 0.536 179 V N 4.244 124.227 119.914 0.115 0.000 2.495 179 V HA 0.656 4.777 4.120 0.002 0.000 0.298 179 V C -0.036 176.067 176.094 0.014 0.000 1.031 179 V CA -0.727 61.616 62.300 0.071 0.000 0.871 179 V CB 1.694 33.610 31.823 0.154 0.000 0.988 179 V HN 0.508 nan 8.190 nan 0.000 0.432 180 R N 4.942 125.412 120.500 -0.051 0.000 2.795 180 R HA 0.747 5.088 4.340 0.002 0.000 0.275 180 R C -1.890 174.254 176.300 -0.260 0.000 0.981 180 R CA -0.871 55.131 56.100 -0.164 0.000 0.917 180 R CB 2.049 32.307 30.300 -0.070 0.000 1.202 180 R HN 0.548 nan 8.270 nan 0.000 0.469 181 L N 2.558 123.484 121.223 -0.496 0.000 2.322 181 L HA 0.594 4.935 4.340 0.002 0.000 0.281 181 L C -0.476 175.946 176.870 -0.747 0.000 1.014 181 L CA -0.903 53.521 54.840 -0.692 0.000 0.815 181 L CB 1.573 42.967 42.059 -1.109 0.000 1.247 181 L HN 0.403 nan 8.230 nan 0.000 0.421 182 L N 3.099 124.103 121.223 -0.364 0.000 2.388 182 L HA 0.610 4.951 4.340 0.002 0.000 0.264 182 L C -0.644 176.314 176.870 0.146 0.000 0.998 182 L CA -0.737 54.075 54.840 -0.047 0.000 0.817 182 L CB 2.465 44.528 42.059 0.007 0.000 1.338 182 L HN 0.473 nan 8.230 nan 0.000 0.414 183 K N 1.393 121.948 120.400 0.259 0.000 2.502 183 K HA 0.564 4.885 4.320 0.002 0.000 0.254 183 K C -1.294 175.391 176.600 0.141 0.000 0.947 183 K CA -0.411 55.912 56.287 0.060 0.000 0.834 183 K CB 1.429 33.800 32.500 -0.214 0.000 1.112 183 K HN 0.665 nan 8.250 nan 0.000 0.427 184 C N 2.752 122.099 119.300 0.079 0.000 2.382 184 C HA 0.173 4.634 4.460 0.002 0.000 0.363 184 C C 2.196 177.382 174.990 0.327 0.000 1.213 184 C CA -1.004 58.108 59.018 0.157 0.000 2.363 184 C CB 1.045 28.814 27.740 0.049 0.000 2.397 184 C HN 0.784 nan 8.230 nan 0.000 0.573 185 V N 2.255 122.342 119.914 0.287 0.000 2.252 185 V HA -0.197 3.924 4.120 0.002 0.000 0.249 185 V C 2.181 178.449 176.094 0.290 0.000 1.056 185 V CA 2.784 65.256 62.300 0.286 0.000 1.022 185 V CB -0.983 30.899 31.823 0.098 0.000 0.641 185 V HN 1.039 nan 8.190 nan 0.000 0.445 186 S N -0.529 115.262 115.700 0.151 0.000 2.631 186 S HA 0.027 4.498 4.470 0.002 0.000 0.217 186 S C 0.603 175.238 174.600 0.058 0.000 0.958 186 S CA -0.034 58.219 58.200 0.088 0.000 0.920 186 S CB -0.594 62.624 63.200 0.030 0.000 0.776 186 S HN 0.821 nan 8.310 nan 0.000 0.517 187 D N 1.723 122.154 120.400 0.051 0.000 2.332 187 D HA 0.228 4.869 4.640 0.002 0.000 0.252 187 D C -0.174 176.110 176.300 -0.027 0.000 1.050 187 D CA -0.447 53.532 54.000 -0.035 0.000 0.970 187 D CB 1.957 42.689 40.800 -0.113 0.000 1.141 187 D HN 0.207 nan 8.370 nan 0.000 0.485 188 S N 0.717 116.380 115.700 -0.061 0.000 2.549 188 S HA 0.095 4.566 4.470 0.002 0.000 0.279 188 S C -0.297 174.232 174.600 -0.118 0.000 1.321 188 S CA -0.611 57.595 58.200 0.010 0.000 1.054 188 S CB 0.251 63.468 63.200 0.028 0.000 0.899 188 S HN 0.600 nan 8.310 nan 0.000 0.497 189 W N 3.363 124.668 121.300 0.007 0.000 3.151 189 W HA 0.403 5.064 4.660 0.002 0.000 0.424 189 W C 0.430 176.954 176.519 0.008 0.000 1.012 189 W CA -0.462 56.877 57.345 -0.010 0.000 2.018 189 W CB -0.179 29.270 29.460 -0.019 0.000 1.087 189 W HN 0.581 nan 8.180 nan 0.000 0.740 190 L N -0.023 121.315 121.223 0.192 0.000 2.515 190 L HA 0.181 4.522 4.340 0.002 0.000 0.223 190 L C 0.848 177.891 176.870 0.288 0.000 1.079 190 L CA 0.938 55.939 54.840 0.269 0.000 0.857 190 L CB -0.455 41.751 42.059 0.246 0.000 1.050 190 L HN -0.306 nan 8.230 nan 0.000 0.476 191 K N 0.620 121.086 120.400 0.110 0.000 2.267 191 K HA 0.278 4.599 4.320 0.002 0.000 0.246 191 K C -0.509 176.064 176.600 -0.044 0.000 0.954 191 K CA -0.581 55.751 56.287 0.076 0.000 0.824 191 K CB 1.520 34.049 32.500 0.048 0.000 1.167 191 K HN -0.093 nan 8.250 nan 0.000 0.431 192 D N 0.507 120.907 120.400 -0.001 0.000 2.870 192 D HA -0.032 4.609 4.640 0.002 0.000 0.241 192 D C -0.191 176.037 176.300 -0.119 0.000 1.234 192 D CA -0.331 53.598 54.000 -0.119 0.000 0.844 192 D CB -0.262 40.553 40.800 0.025 0.000 1.051 192 D HN 0.366 nan 8.370 nan 0.000 0.469 193 S N -1.017 114.598 115.700 -0.141 0.000 2.632 193 S HA 0.771 5.243 4.470 0.002 0.000 0.271 193 S C 0.021 174.528 174.600 -0.156 0.000 1.260 193 S CA -0.662 57.476 58.200 -0.104 0.000 1.010 193 S CB 2.097 65.242 63.200 -0.091 0.000 0.965 193 S HN 0.508 nan 8.310 nan 0.000 0.534 194 A N 1.184 123.969 122.820 -0.057 0.000 2.583 194 A HA 0.798 5.119 4.320 0.002 0.000 0.289 194 A C -1.159 176.411 177.584 -0.024 0.000 1.151 194 A CA -0.990 51.046 52.037 -0.003 0.000 0.695 194 A CB 0.927 20.052 19.000 0.208 0.000 1.290 194 A HN 0.828 nan 8.150 nan 0.000 0.419 195 I N 0.968 121.511 120.570 -0.045 0.000 2.530 195 I HA 0.421 4.592 4.170 0.002 0.000 0.297 195 I C -0.281 175.761 176.117 -0.124 0.000 1.011 195 I CA -0.330 60.918 61.300 -0.087 0.000 1.107 195 I CB 1.934 39.874 38.000 -0.099 0.000 1.285 195 I HN 0.702 nan 8.210 nan 0.000 0.436 196 M N 6.565 126.079 119.600 -0.143 0.000 2.205 196 M HA 0.482 4.963 4.480 0.002 0.000 0.344 196 M C -1.668 174.519 176.300 -0.188 0.000 1.085 196 M CA -0.619 54.568 55.300 -0.188 0.000 1.001 196 M CB 1.513 33.965 32.600 -0.247 0.000 1.626 196 M HN 0.290 nan 8.290 nan 0.000 0.442 197 V N 4.796 124.621 119.914 -0.149 0.000 2.334 197 V HA 0.666 4.787 4.120 0.002 0.000 0.281 197 V C -0.038 175.999 176.094 -0.095 0.000 1.016 197 V CA -0.669 61.578 62.300 -0.088 0.000 0.832 197 V CB 0.970 32.783 31.823 -0.016 0.000 0.999 197 V HN 0.943 nan 8.190 nan 0.000 0.439 198 A N 4.414 127.116 122.820 -0.197 0.000 2.325 198 A HA 1.015 5.336 4.320 0.002 0.000 0.333 198 A C 0.020 177.454 177.584 -0.250 0.000 1.155 198 A CA -0.279 51.544 52.037 -0.356 0.000 0.814 198 A CB 1.579 20.024 19.000 -0.926 0.000 1.206 198 A HN 1.111 nan 8.150 nan 0.000 0.482 199 S N 0.150 115.785 115.700 -0.108 0.000 2.615 199 S HA 0.590 5.061 4.470 0.002 0.000 0.269 199 S C -1.070 173.640 174.600 0.184 0.000 1.161 199 S CA -0.225 57.969 58.200 -0.010 0.000 0.817 199 S CB 1.287 64.363 63.200 -0.207 0.000 1.131 199 S HN 1.423 nan 8.310 nan 0.000 0.467 200 D N 0.439 120.912 120.400 0.122 0.000 3.437 200 D HA -0.129 4.512 4.640 0.002 0.000 0.243 200 D C -0.180 176.144 176.300 0.040 0.000 1.104 200 D CA 0.406 54.435 54.000 0.050 0.000 1.009 200 D CB -1.161 39.606 40.800 -0.054 0.000 0.937 200 D HN 0.689 nan 8.370 nan 0.000 0.417 201 V N 1.755 121.685 119.914 0.026 0.000 3.139 201 V HA 0.037 4.158 4.120 0.002 0.000 0.307 201 V C 1.395 177.333 176.094 -0.261 0.000 1.095 201 V CA 0.128 62.243 62.300 -0.308 0.000 1.160 201 V CB 1.510 33.173 31.823 -0.268 0.000 1.003 201 V HN 0.806 nan 8.190 nan 0.000 0.489 202 C N 5.070 124.171 119.300 -0.332 0.000 2.492 202 C HA 0.367 4.828 4.460 0.002 0.000 0.284 202 C C 1.420 176.320 174.990 -0.151 0.000 1.082 202 C CA -0.910 58.002 59.018 -0.175 0.000 1.555 202 C CB -0.846 26.860 27.740 -0.057 0.000 1.798 202 C HN 1.015 nan 8.230 nan 0.000 0.413 203 K N 2.099 122.432 120.400 -0.113 0.000 2.147 203 K HA -0.131 4.190 4.320 0.002 0.000 0.205 203 K C 1.979 178.545 176.600 -0.056 0.000 1.049 203 K CA 1.462 57.697 56.287 -0.087 0.000 0.936 203 K CB 0.117 32.593 32.500 -0.040 0.000 0.722 203 K HN 0.716 nan 8.250 nan 0.000 0.446 204 K N 0.813 121.193 120.400 -0.033 0.000 2.032 204 K HA -0.223 4.098 4.320 0.002 0.000 0.218 204 K C 1.536 178.123 176.600 -0.021 0.000 1.054 204 K CA 2.231 58.509 56.287 -0.015 0.000 0.941 204 K CB -0.223 32.279 32.500 0.003 0.000 0.720 204 K HN 0.292 nan 8.250 nan 0.000 0.449 205 N N 0.234 118.917 118.700 -0.027 0.000 2.236 205 N HA -0.060 4.681 4.740 0.002 0.000 0.196 205 N C 1.369 176.849 175.510 -0.050 0.000 1.114 205 N CA 0.161 53.194 53.050 -0.028 0.000 0.859 205 N CB -0.004 38.472 38.487 -0.019 0.000 0.982 205 N HN 0.062 nan 8.380 nan 0.000 0.493 206 L N 0.732 121.889 121.223 -0.109 0.000 2.072 206 L HA 0.058 4.399 4.340 0.002 0.000 0.205 206 L C 1.030 177.882 176.870 -0.030 0.000 1.079 206 L CA 1.859 56.620 54.840 -0.131 0.000 0.752 206 L CB -0.779 41.120 42.059 -0.266 0.000 0.906 206 L HN -0.077 nan 8.230 nan 0.000 0.436 207 D N -0.129 120.249 120.400 -0.036 0.000 2.123 207 D HA -0.189 4.453 4.640 0.002 0.000 0.196 207 D C 2.312 178.606 176.300 -0.010 0.000 0.992 207 D CA 1.656 55.646 54.000 -0.018 0.000 0.833 207 D CB -0.183 40.608 40.800 -0.016 0.000 0.954 207 D HN 0.388 nan 8.370 nan 0.000 0.455 208 L N -0.420 120.803 121.223 -0.001 0.000 2.141 208 L HA -0.102 4.239 4.340 0.002 0.000 0.209 208 L C 2.236 179.115 176.870 0.015 0.000 1.094 208 L CA 0.418 55.259 54.840 0.002 0.000 0.763 208 L CB -0.253 41.804 42.059 -0.002 0.000 0.908 208 L HN -0.018 nan 8.230 nan 0.000 0.437 209 F N 0.289 120.160 119.950 -0.131 0.000 2.053 209 F HA -0.229 4.299 4.527 0.002 0.000 0.292 209 F C 2.581 178.296 175.800 -0.142 0.000 1.125 209 F CA 1.506 59.404 58.000 -0.170 0.000 1.193 209 F CB -0.137 38.708 39.000 -0.258 0.000 0.996 209 F HN -0.103 nan 8.300 nan 0.000 0.470 210 M N 0.174 119.702 119.600 -0.120 0.000 2.195 210 M HA -0.230 4.251 4.480 0.002 0.000 0.260 210 M C 2.551 178.718 176.300 -0.221 0.000 1.066 210 M CA 1.757 56.901 55.300 -0.260 0.000 1.089 210 M CB -1.707 30.809 32.600 -0.141 0.000 1.377 210 M HN 0.418 nan 8.290 nan 0.000 0.411 211 S N -0.692 114.932 115.700 -0.126 0.000 2.353 211 S HA -0.240 4.231 4.470 0.002 0.000 0.222 211 S C 1.896 176.435 174.600 -0.102 0.000 1.035 211 S CA 2.079 60.228 58.200 -0.085 0.000 1.025 211 S CB -0.347 62.828 63.200 -0.042 0.000 0.902 211 S HN 0.661 nan 8.310 nan 0.000 0.440 212 H N 0.251 119.188 119.070 -0.222 0.000 2.270 212 H HA -0.011 4.546 4.556 0.002 0.000 0.299 212 H C 2.059 177.229 175.328 -0.262 0.000 1.077 212 H CA 2.252 58.163 56.048 -0.228 0.000 1.294 212 H CB -0.715 28.892 29.762 -0.257 0.000 1.371 212 H HN 0.222 nan 8.280 nan 0.000 0.491 213 V N 0.990 120.718 119.914 -0.309 0.000 2.324 213 V HA -0.313 3.808 4.120 0.002 0.000 0.250 213 V C 2.300 178.297 176.094 -0.161 0.000 1.060 213 V CA 2.446 64.574 62.300 -0.287 0.000 1.042 213 V CB -0.464 31.087 31.823 -0.453 0.000 0.650 213 V HN 0.470 nan 8.190 nan 0.000 0.450 214 K N -0.564 119.746 120.400 -0.150 0.000 2.097 214 K HA -0.160 4.161 4.320 0.002 0.000 0.206 214 K C 2.474 179.025 176.600 -0.081 0.000 1.049 214 K CA 1.593 57.853 56.287 -0.045 0.000 0.933 214 K CB -0.331 32.148 32.500 -0.036 0.000 0.717 214 K HN 0.368 nan 8.250 nan 0.000 0.442 215 S N 0.211 115.816 115.700 -0.159 0.000 2.371 215 S HA -0.076 4.396 4.470 0.002 0.000 0.224 215 S C 1.948 176.432 174.600 -0.193 0.000 1.029 215 S CA 0.755 58.855 58.200 -0.167 0.000 0.978 215 S CB -0.028 63.054 63.200 -0.197 0.000 0.833 215 S HN 0.058 nan 8.310 nan 0.000 0.466 216 V N 1.341 121.083 119.914 -0.286 0.000 2.307 216 V HA -0.127 3.995 4.120 0.002 0.000 0.245 216 V C 2.569 178.569 176.094 -0.158 0.000 1.045 216 V CA 2.253 64.406 62.300 -0.245 0.000 1.024 216 V CB -1.235 30.401 31.823 -0.313 0.000 0.651 216 V HN 0.521 nan 8.190 nan 0.000 0.449 217 T N -0.792 113.688 114.554 -0.122 0.000 2.833 217 T HA -0.165 4.187 4.350 0.002 0.000 0.269 217 T C 1.047 175.710 174.700 -0.061 0.000 1.054 217 T CA 1.209 63.267 62.100 -0.071 0.000 1.135 217 T CB -0.260 68.634 68.868 0.044 0.000 0.869 217 T HN 0.592 nan 8.240 nan 0.000 0.466 218 K N 0.591 120.958 120.400 -0.055 0.000 3.192 218 K HA -0.115 4.206 4.320 0.002 0.000 0.278 218 K C -0.708 175.883 176.600 -0.015 0.000 1.164 218 K CA 0.152 56.414 56.287 -0.042 0.000 0.816 218 K CB -2.062 30.407 32.500 -0.051 0.000 1.256 218 K HN 0.331 nan 8.250 nan 0.000 0.497 219 S N -0.787 114.925 115.700 0.019 0.000 2.536 219 S HA 0.281 4.752 4.470 0.002 0.000 0.271 219 S C 0.599 175.279 174.600 0.133 0.000 1.134 219 S CA -0.519 57.714 58.200 0.054 0.000 0.897 219 S CB 1.966 65.181 63.200 0.027 0.000 1.094 219 S HN 0.164 nan 8.310 nan 0.000 0.473 220 S N 1.703 117.478 115.700 0.126 0.000 2.371 220 S HA 0.003 4.474 4.470 0.002 0.000 0.224 220 S C 1.055 175.847 174.600 0.319 0.000 1.029 220 S CA 1.343 59.643 58.200 0.167 0.000 0.978 220 S CB -0.136 63.131 63.200 0.112 0.000 0.833 220 S HN 0.877 nan 8.310 nan 0.000 0.466 221 S N -0.176 115.686 115.700 0.270 0.000 2.747 221 S HA 0.430 4.901 4.470 0.002 0.000 0.300 221 S C -0.328 174.288 174.600 0.026 0.000 1.121 221 S CA -0.888 57.488 58.200 0.293 0.000 0.995 221 S CB 0.452 63.751 63.200 0.164 0.000 1.113 221 S HN 0.576 nan 8.310 nan 0.000 0.547 222 W N 1.362 122.368 121.300 -0.490 0.000 2.137 222 W HA 0.357 5.017 4.660 0.001 0.000 0.344 222 W C -0.882 175.453 176.519 -0.308 0.000 1.286 222 W CA -0.089 56.771 57.345 -0.808 0.000 1.240 222 W CB 0.568 29.634 29.460 -0.657 0.000 1.141 222 W HN 0.516 nan 8.180 nan 0.000 0.579 223 K N 4.369 123.964 120.400 -1.341 0.000 2.541 223 K HA 0.062 4.383 4.320 0.002 0.000 0.250 223 K C 0.755 176.757 176.600 -0.997 0.000 0.950 223 K CA -0.512 55.266 56.287 -0.849 0.000 0.805 223 K CB 1.709 33.915 32.500 -0.489 0.000 1.166 223 K HN 0.488 nan 8.250 nan 0.000 0.430 224 D N 1.298 121.470 120.400 -0.381 0.000 2.154 224 D HA -0.204 4.437 4.640 0.002 0.000 0.190 224 D C 1.667 177.891 176.300 -0.127 0.000 1.003 224 D CA 1.524 55.490 54.000 -0.057 0.000 0.849 224 D CB 0.255 41.073 40.800 0.030 0.000 0.942 224 D HN 0.174 nan 8.370 nan 0.000 0.446 225 V N 1.820 121.630 119.914 -0.173 0.000 2.363 225 V HA -0.271 3.851 4.120 0.002 0.000 0.254 225 V C 1.299 177.303 176.094 -0.150 0.000 1.074 225 V CA 1.862 64.080 62.300 -0.136 0.000 1.069 225 V CB -0.492 31.245 31.823 -0.143 0.000 0.659 225 V HN 0.193 nan 8.190 nan 0.000 0.455 226 N N -0.582 117.939 118.700 -0.297 0.000 2.370 226 N HA 0.027 4.768 4.740 0.002 0.000 0.198 226 N C 0.544 176.065 175.510 0.019 0.000 1.156 226 N CA 0.171 53.083 53.050 -0.230 0.000 0.839 226 N CB 0.179 38.444 38.487 -0.369 0.000 0.989 226 N HN 0.260 nan 8.380 nan 0.000 0.468 227 S N 0.769 116.541 115.700 0.119 0.000 3.530 227 S HA 0.279 4.750 4.470 0.002 0.000 0.279 227 S C -0.106 174.647 174.600 0.255 0.000 1.280 227 S CA -0.257 58.149 58.200 0.344 0.000 0.946 227 S CB -0.107 63.307 63.200 0.357 0.000 1.501 227 S HN 0.095 nan 8.310 nan 0.000 0.498 228 V N 2.950 123.044 119.914 0.299 0.000 3.258 228 V HA 0.365 4.486 4.120 0.002 0.000 0.299 228 V C -1.330 174.974 176.094 0.349 0.000 1.376 228 V CA -1.044 61.398 62.300 0.237 0.000 1.063 228 V CB 2.210 34.113 31.823 0.133 0.000 1.103 228 V HN 0.618 nan 8.190 nan 0.000 0.451 229 Q N 1.998 121.958 119.800 0.266 0.000 2.421 229 Q HA 0.543 4.884 4.340 0.002 0.000 0.255 229 Q C -0.981 175.236 176.000 0.362 0.000 1.013 229 Q CA 0.649 56.621 55.803 0.281 0.000 0.895 229 Q CB 0.864 29.680 28.738 0.130 0.000 1.271 229 Q HN 0.613 nan 8.270 nan 0.000 0.460 230 F N -2.356 117.685 119.950 0.152 0.000 2.773 230 F HA 0.670 5.198 4.527 0.002 0.000 0.314 230 F C -1.352 174.536 175.800 0.146 0.000 1.160 230 F CA -1.090 56.987 58.000 0.129 0.000 0.920 230 F CB 0.962 40.062 39.000 0.166 0.000 1.323 230 F HN 0.462 nan 8.300 nan 0.000 0.457 231 S N 1.408 117.221 115.700 0.188 0.000 2.570 231 S HA 0.729 5.200 4.470 0.002 0.000 0.286 231 S C -0.798 173.999 174.600 0.328 0.000 1.099 231 S CA -0.556 57.699 58.200 0.092 0.000 0.913 231 S CB 2.329 65.541 63.200 0.020 0.000 1.085 231 S HN 0.873 nan 8.310 nan 0.000 0.480 232 I N -0.358 120.375 120.570 0.272 0.000 4.547 232 I HA 0.347 4.518 4.170 0.002 0.000 0.303 232 I C -0.856 175.346 176.117 0.141 0.000 1.188 232 I CA 0.232 61.724 61.300 0.319 0.000 1.320 232 I CB 0.284 38.623 38.000 0.565 0.000 1.495 232 I HN 0.622 nan 8.210 nan 0.000 0.462 233 L N 3.309 124.588 121.223 0.094 0.000 2.265 233 L HA 0.265 4.607 4.340 0.002 0.000 0.289 233 L C 1.056 177.936 176.870 0.015 0.000 1.033 233 L CA -0.445 54.414 54.840 0.032 0.000 0.814 233 L CB 1.175 43.247 42.059 0.022 0.000 1.203 233 L HN 0.200 nan 8.230 nan 0.000 0.423 234 N N 3.648 122.351 118.700 0.006 0.000 2.081 234 N HA -0.139 4.602 4.740 0.002 0.000 0.191 234 N C 0.252 175.763 175.510 0.002 0.000 1.053 234 N CA 0.829 53.881 53.050 0.003 0.000 0.846 234 N CB -0.677 37.812 38.487 0.003 0.000 1.032 234 N HN 0.671 nan 8.380 nan 0.000 0.431 235 N N 1.791 120.491 118.700 0.001 0.000 2.483 235 N HA 0.323 5.064 4.740 0.002 0.000 0.269 235 N C -2.549 172.976 175.510 0.025 0.000 1.209 235 N CA -1.190 51.865 53.050 0.009 0.000 0.969 235 N CB 0.907 39.393 38.487 -0.001 0.000 1.173 235 N HN 0.178 nan 8.380 nan 0.000 0.475 236 P HA 0.180 nan 4.420 nan 0.000 0.280 236 P C -0.197 177.129 177.300 0.044 0.000 1.272 236 P CA -0.561 62.617 63.100 0.131 0.000 0.819 236 P CB 0.942 32.755 31.700 0.189 0.000 1.122 237 V N 1.111 121.056 119.914 0.051 0.000 2.881 237 V HA 0.046 4.167 4.120 0.002 0.000 0.303 237 V C 0.807 176.817 176.094 -0.141 0.000 1.070 237 V CA 0.021 62.258 62.300 -0.104 0.000 1.074 237 V CB 0.047 31.812 31.823 -0.097 0.000 1.012 237 V HN 0.549 nan 8.190 nan 0.000 0.482 238 D N 2.222 122.549 120.400 -0.121 0.000 2.443 238 D HA 0.050 4.691 4.640 0.002 0.000 0.239 238 D C 1.286 177.575 176.300 -0.017 0.000 1.136 238 D CA 0.280 54.248 54.000 -0.053 0.000 0.879 238 D CB 1.536 42.326 40.800 -0.018 0.000 1.195 238 D HN 0.660 nan 8.370 nan 0.000 0.443 239 T N 2.629 117.170 114.554 -0.022 0.000 2.653 239 T HA -0.267 4.085 4.350 0.002 0.000 0.268 239 T C 1.685 176.404 174.700 0.032 0.000 1.035 239 T CA 2.027 64.115 62.100 -0.020 0.000 1.154 239 T CB -0.089 68.774 68.868 -0.009 0.000 0.862 239 T HN 0.588 nan 8.240 nan 0.000 0.441 240 E N 0.995 121.241 120.200 0.076 0.000 2.110 240 E HA -0.127 4.224 4.350 0.002 0.000 0.193 240 E C 1.883 178.577 176.600 0.156 0.000 0.988 240 E CA 1.130 57.593 56.400 0.107 0.000 0.804 240 E CB -0.981 28.791 29.700 0.120 0.000 0.745 240 E HN 0.529 nan 8.360 nan 0.000 0.458 241 F N 1.213 121.202 119.950 0.065 0.000 2.134 241 F HA -0.053 4.475 4.527 0.002 0.000 0.299 241 F C 1.970 177.813 175.800 0.072 0.000 1.097 241 F CA 1.485 59.540 58.000 0.093 0.000 1.264 241 F CB -0.113 38.889 39.000 0.003 0.000 1.001 241 F HN -0.041 nan 8.300 nan 0.000 0.479 242 I N 0.433 121.053 120.570 0.084 0.000 2.264 242 I HA -0.364 3.807 4.170 0.002 0.000 0.248 242 I C 2.074 178.214 176.117 0.039 0.000 1.111 242 I CA 1.189 62.482 61.300 -0.011 0.000 1.382 242 I CB -0.663 37.246 38.000 -0.152 0.000 1.060 242 I HN 0.180 nan 8.210 nan 0.000 0.418 243 N N 1.181 119.896 118.700 0.026 0.000 2.043 243 N HA -0.185 4.556 4.740 0.002 0.000 0.193 243 N C 1.771 177.295 175.510 0.024 0.000 1.037 243 N CA 1.392 54.464 53.050 0.036 0.000 0.851 243 N CB -0.324 38.183 38.487 0.032 0.000 1.027 243 N HN 0.356 nan 8.380 nan 0.000 0.422 244 K N -0.135 120.253 120.400 -0.019 0.000 2.103 244 K HA -0.139 4.182 4.320 0.002 0.000 0.207 244 K C 1.961 178.527 176.600 -0.057 0.000 1.048 244 K CA 0.956 57.213 56.287 -0.049 0.000 0.930 244 K CB -0.309 32.142 32.500 -0.083 0.000 0.716 244 K HN 0.140 nan 8.250 nan 0.000 0.444 245 F N 1.555 121.352 119.950 -0.256 0.000 2.146 245 F HA -0.108 4.420 4.527 0.002 0.000 0.298 245 F C 1.727 177.540 175.800 0.022 0.000 1.096 245 F CA 1.138 59.042 58.000 -0.159 0.000 1.275 245 F CB -0.040 38.821 39.000 -0.230 0.000 1.008 245 F HN -0.111 nan 8.300 nan 0.000 0.480 246 L N 0.116 121.421 121.223 0.136 0.000 2.201 246 L HA -0.169 4.172 4.340 0.002 0.000 0.212 246 L C 2.234 179.102 176.870 -0.004 0.000 1.105 246 L CA 1.205 56.098 54.840 0.089 0.000 0.775 246 L CB -0.723 41.423 42.059 0.144 0.000 0.913 246 L HN 0.201 nan 8.230 nan 0.000 0.440 247 E N -0.385 119.814 120.200 -0.001 0.000 2.209 247 E HA -0.248 4.103 4.350 0.002 0.000 0.196 247 E C 1.910 178.515 176.600 0.009 0.000 0.993 247 E CA 1.264 57.667 56.400 0.004 0.000 0.819 247 E CB -0.083 29.624 29.700 0.012 0.000 0.745 247 E HN 0.404 nan 8.360 nan 0.000 0.477 248 F N 1.170 120.988 119.950 -0.220 0.000 2.094 248 F HA -0.083 4.445 4.527 0.002 0.000 0.291 248 F C 2.661 178.298 175.800 -0.272 0.000 1.109 248 F CA 1.289 59.130 58.000 -0.267 0.000 1.221 248 F CB -0.676 38.084 39.000 -0.399 0.000 1.014 248 F HN -0.180 nan 8.300 nan 0.000 0.473 249 S N 0.596 116.040 115.700 -0.427 0.000 2.368 249 S HA -0.275 4.196 4.470 0.002 0.000 0.226 249 S C 1.874 176.369 174.600 -0.175 0.000 1.044 249 S CA 2.095 60.071 58.200 -0.373 0.000 1.062 249 S CB -0.570 62.582 63.200 -0.081 0.000 0.931 249 S HN 0.507 nan 8.310 nan 0.000 0.440 250 N N 0.799 119.479 118.700 -0.034 0.000 2.244 250 N HA 0.020 4.761 4.740 0.002 0.000 0.183 250 N C 1.778 177.272 175.510 -0.028 0.000 1.016 250 N CA 0.760 53.842 53.050 0.054 0.000 0.866 250 N CB -0.371 38.148 38.487 0.054 0.000 0.980 250 N HN 0.423 nan 8.380 nan 0.000 0.430 251 R N 0.210 120.634 120.500 -0.126 0.000 2.091 251 R HA -0.035 4.307 4.340 0.002 0.000 0.238 251 R C 1.937 178.156 176.300 -0.136 0.000 1.136 251 R CA 0.934 56.963 56.100 -0.118 0.000 0.959 251 R CB -0.395 29.828 30.300 -0.129 0.000 0.856 251 R HN 0.067 nan 8.270 nan 0.000 0.437 252 V N -0.099 119.603 119.914 -0.355 0.000 2.270 252 V HA -0.254 3.867 4.120 0.002 0.000 0.245 252 V C 1.871 177.843 176.094 -0.204 0.000 1.043 252 V CA 1.700 63.773 62.300 -0.379 0.000 1.014 252 V CB -0.631 30.716 31.823 -0.793 0.000 0.645 252 V HN 0.292 nan 8.190 nan 0.000 0.447 253 Y N 0.619 120.883 120.300 -0.061 0.000 2.181 253 Y HA -0.251 4.300 4.550 0.002 0.000 0.288 253 Y C 2.620 178.561 175.900 0.069 0.000 1.146 253 Y CA 1.692 59.804 58.100 0.019 0.000 1.164 253 Y CB -0.267 38.213 38.460 0.033 0.000 0.982 253 Y HN 0.307 nan 8.280 nan 0.000 0.515 254 E N 0.201 120.507 120.200 0.176 0.000 2.065 254 E HA -0.319 4.032 4.350 0.002 0.000 0.201 254 E C 2.407 179.108 176.600 0.169 0.000 1.016 254 E CA 1.275 57.750 56.400 0.126 0.000 0.818 254 E CB -0.330 29.396 29.700 0.043 0.000 0.749 254 E HN 0.508 nan 8.360 nan 0.000 0.453 255 A N 0.872 123.776 122.820 0.139 0.000 1.877 255 A HA -0.180 4.141 4.320 0.002 0.000 0.216 255 A C 2.218 179.918 177.584 0.195 0.000 1.186 255 A CA 1.264 53.402 52.037 0.168 0.000 0.620 255 A CB -0.720 18.451 19.000 0.284 0.000 0.822 255 A HN 0.150 nan 8.150 nan 0.000 0.443 256 L N -2.400 118.903 121.223 0.132 0.000 2.046 256 L HA -0.194 4.147 4.340 0.002 0.000 0.208 256 L C 2.571 179.341 176.870 -0.166 0.000 1.077 256 L CA 1.684 56.448 54.840 -0.127 0.000 0.747 256 L CB -0.624 41.365 42.059 -0.116 0.000 0.896 256 L HN 0.566 nan 8.230 nan 0.000 0.432 257 Y N -0.893 119.414 120.300 0.012 0.000 2.256 257 Y HA -0.353 4.199 4.550 0.002 0.000 0.288 257 Y C 2.543 178.507 175.900 0.108 0.000 1.155 257 Y CA 1.664 59.814 58.100 0.083 0.000 1.203 257 Y CB -0.168 38.364 38.460 0.120 0.000 0.980 257 Y HN 0.125 nan 8.280 nan 0.000 0.530 258 Y N -0.830 119.553 120.300 0.139 0.000 2.206 258 Y HA -0.155 4.396 4.550 0.002 0.000 0.292 258 Y C 2.293 178.199 175.900 0.009 0.000 1.123 258 Y CA 1.752 59.900 58.100 0.081 0.000 1.142 258 Y CB -0.615 37.888 38.460 0.071 0.000 1.006 258 Y HN -0.084 nan 8.280 nan 0.000 0.518 259 V N -0.053 119.887 119.914 0.043 0.000 2.427 259 V HA -0.320 3.801 4.120 0.002 0.000 0.248 259 V C 1.975 178.069 176.094 -0.000 0.000 1.051 259 V CA 2.452 64.742 62.300 -0.016 0.000 1.048 259 V CB -0.796 31.048 31.823 0.036 0.000 0.666 259 V HN 0.521 nan 8.190 nan 0.000 0.456 260 H N -0.832 118.224 119.070 -0.024 0.000 2.395 260 H HA -0.070 4.488 4.556 0.002 0.000 0.299 260 H C 2.515 177.761 175.328 -0.137 0.000 1.070 260 H CA 1.097 57.102 56.048 -0.072 0.000 1.356 260 H CB 0.106 29.807 29.762 -0.102 0.000 1.401 260 H HN 0.337 nan 8.280 nan 0.000 0.524 261 S N 0.558 116.189 115.700 -0.115 0.000 2.399 261 S HA -0.103 4.368 4.470 0.002 0.000 0.231 261 S C 2.133 176.630 174.600 -0.172 0.000 1.022 261 S CA 0.710 58.804 58.200 -0.177 0.000 0.983 261 S CB -0.100 62.951 63.200 -0.249 0.000 0.803 261 S HN 0.265 nan 8.310 nan 0.000 0.480 262 L N 0.478 121.578 121.223 -0.205 0.000 2.027 262 L HA -0.093 4.248 4.340 0.002 0.000 0.206 262 L C 2.365 179.193 176.870 -0.070 0.000 1.074 262 L CA 0.796 55.532 54.840 -0.175 0.000 0.745 262 L CB -0.484 41.475 42.059 -0.166 0.000 0.898 262 L HN 0.280 nan 8.230 nan 0.000 0.433 263 L N -0.945 120.282 121.223 0.007 0.000 1.989 263 L HA -0.296 4.045 4.340 0.002 0.000 0.211 263 L C 2.494 179.361 176.870 -0.005 0.000 1.071 263 L CA 1.898 56.772 54.840 0.056 0.000 0.749 263 L CB -0.760 41.364 42.059 0.108 0.000 0.890 263 L HN 0.161 nan 8.230 nan 0.000 0.431 264 Y N -0.322 119.892 120.300 -0.143 0.000 2.114 264 Y HA -0.249 4.302 4.550 0.002 0.000 0.284 264 Y C 2.698 178.469 175.900 -0.215 0.000 1.143 264 Y CA 1.987 59.975 58.100 -0.187 0.000 1.135 264 Y CB -0.576 37.779 38.460 -0.175 0.000 0.980 264 Y HN 0.230 nan 8.280 nan 0.000 0.499 265 S N -1.097 114.445 115.700 -0.263 0.000 2.423 265 S HA -0.185 4.287 4.470 0.002 0.000 0.231 265 S C 2.242 176.642 174.600 -0.334 0.000 1.014 265 S CA 1.123 59.043 58.200 -0.467 0.000 0.965 265 S CB -0.527 62.195 63.200 -0.796 0.000 0.785 265 S HN 0.562 nan 8.310 nan 0.000 0.495 266 S N 1.176 116.780 115.700 -0.159 0.000 2.371 266 S HA 0.066 4.537 4.470 0.002 0.000 0.224 266 S C 1.840 176.413 174.600 -0.045 0.000 1.029 266 S CA 0.865 59.123 58.200 0.096 0.000 0.978 266 S CB -0.238 63.101 63.200 0.232 0.000 0.833 266 S HN 0.453 nan 8.310 nan 0.000 0.466 267 M N 0.497 119.842 119.600 -0.424 0.000 2.319 267 M HA -0.033 4.448 4.480 0.002 0.000 0.265 267 M C 2.118 178.107 176.300 -0.519 0.000 1.068 267 M CA 1.140 55.912 55.300 -0.880 0.000 1.118 267 M CB -0.456 31.619 32.600 -0.876 0.000 1.395 267 M HN 0.304 nan 8.290 nan 0.000 0.435 268 T N -0.172 114.103 114.554 -0.466 0.000 2.851 268 T HA -0.021 4.330 4.350 0.002 0.000 0.262 268 T C 1.020 175.605 174.700 -0.193 0.000 1.043 268 T CA 0.425 62.285 62.100 -0.399 0.000 1.140 268 T CB -0.072 68.472 68.868 -0.540 0.000 0.872 268 T HN 0.291 nan 8.240 nan 0.000 0.446 269 S N 1.091 116.731 115.700 -0.100 0.000 2.542 269 S HA -0.093 4.378 4.470 0.002 0.000 0.287 269 S C 0.658 175.258 174.600 -0.001 0.000 1.315 269 S CA -0.230 57.972 58.200 0.003 0.000 1.037 269 S CB 0.182 63.448 63.200 0.111 0.000 0.822 269 S HN 0.333 nan 8.310 nan 0.000 0.513 270 D N 1.902 122.306 120.400 0.006 0.000 2.348 270 D HA 0.006 4.648 4.640 0.002 0.000 0.216 270 D C 1.827 178.134 176.300 0.012 0.000 0.970 270 D CA 0.710 54.712 54.000 0.002 0.000 0.889 270 D CB -0.128 40.673 40.800 0.001 0.000 0.912 270 D HN 0.353 nan 8.370 nan 0.000 0.524 271 S N 0.690 116.405 115.700 0.025 0.000 2.370 271 S HA -0.186 4.285 4.470 0.002 0.000 0.226 271 S C 0.859 175.483 174.600 0.041 0.000 1.033 271 S CA 0.828 59.047 58.200 0.031 0.000 1.011 271 S CB -0.203 63.023 63.200 0.043 0.000 0.852 271 S HN 0.315 nan 8.310 nan 0.000 0.457 272 K N 0.573 121.008 120.400 0.057 0.000 3.096 272 K HA -0.138 4.183 4.320 0.002 0.000 0.266 272 K C -0.390 176.281 176.600 0.118 0.000 1.043 272 K CA 0.504 56.837 56.287 0.077 0.000 0.758 272 K CB -1.724 30.800 32.500 0.039 0.000 1.260 272 K HN 0.327 nan 8.250 nan 0.000 0.481 273 S N -0.553 115.239 115.700 0.155 0.000 2.547 273 S HA 0.496 4.967 4.470 0.002 0.000 0.270 273 S C 0.834 175.466 174.600 0.054 0.000 1.150 273 S CA -0.633 57.619 58.200 0.088 0.000 0.850 273 S CB 1.341 64.554 63.200 0.022 0.000 1.118 273 S HN 0.331 nan 8.310 nan 0.000 0.461 274 I N 0.136 120.570 120.570 -0.227 0.000 2.614 274 I HA 0.251 4.422 4.170 0.002 0.000 0.258 274 I C 0.840 176.880 176.117 -0.128 0.000 1.189 274 I CA 0.887 61.950 61.300 -0.396 0.000 1.462 274 I CB -0.245 37.378 38.000 -0.629 0.000 1.092 274 I HN 0.534 nan 8.210 nan 0.000 0.442 275 E N 3.213 123.367 120.200 -0.077 0.000 1.775 275 E HA 0.113 4.464 4.350 0.002 0.000 0.266 275 E C -0.738 175.856 176.600 -0.011 0.000 1.191 275 E CA -0.109 56.267 56.400 -0.040 0.000 1.048 275 E CB -0.260 29.418 29.700 -0.036 0.000 1.081 275 E HN 0.774 nan 8.360 nan 0.000 0.434 276 N N -0.287 118.416 118.700 0.004 0.000 2.525 276 N HA 0.163 4.904 4.740 0.002 0.000 0.270 276 N C 0.231 175.722 175.510 -0.031 0.000 1.321 276 N CA -0.919 52.133 53.050 0.004 0.000 0.797 276 N CB 0.823 39.349 38.487 0.066 0.000 1.529 276 N HN 0.003 nan 8.380 nan 0.000 0.491 277 K N -0.860 119.468 120.400 -0.119 0.000 2.063 277 K HA -0.178 4.143 4.320 0.002 0.000 0.208 277 K C 0.939 177.442 176.600 -0.161 0.000 1.048 277 K CA 1.321 57.499 56.287 -0.182 0.000 0.928 277 K CB -0.522 31.807 32.500 -0.285 0.000 0.713 277 K HN 0.486 nan 8.250 nan 0.000 0.442 278 H N 0.668 119.744 119.070 0.011 0.000 2.357 278 H HA -0.076 4.481 4.556 0.002 0.000 0.301 278 H C 2.265 177.604 175.328 0.018 0.000 1.082 278 H CA 1.811 57.861 56.048 0.003 0.000 1.342 278 H CB -0.189 29.572 29.762 -0.003 0.000 1.389 278 H HN 0.316 nan 8.280 nan 0.000 0.511 279 Q N 1.501 121.398 119.800 0.163 0.000 2.135 279 Q HA -0.121 4.220 4.340 0.002 0.000 0.204 279 Q C 2.341 178.375 176.000 0.058 0.000 0.981 279 Q CA 1.311 57.182 55.803 0.115 0.000 0.856 279 Q CB 0.016 28.811 28.738 0.094 0.000 0.902 279 Q HN 0.336 nan 8.270 nan 0.000 0.425 280 R N -0.739 119.780 120.500 0.032 0.000 2.080 280 R HA -0.139 4.202 4.340 0.002 0.000 0.236 280 R C 2.406 178.721 176.300 0.025 0.000 1.137 280 R CA 1.698 57.806 56.100 0.015 0.000 0.943 280 R CB -0.328 29.970 30.300 -0.003 0.000 0.846 280 R HN 0.078 nan 8.270 nan 0.000 0.431 281 R N 0.539 121.059 120.500 0.033 0.000 2.120 281 R HA -0.105 4.236 4.340 0.002 0.000 0.234 281 R C 2.036 178.365 176.300 0.047 0.000 1.123 281 R CA 0.885 57.011 56.100 0.043 0.000 0.975 281 R CB -0.351 29.981 30.300 0.054 0.000 0.866 281 R HN 0.128 nan 8.270 nan 0.000 0.446 282 L N -0.614 120.638 121.223 0.047 0.000 2.044 282 L HA -0.058 4.283 4.340 0.002 0.000 0.205 282 L C 1.873 178.769 176.870 0.043 0.000 1.075 282 L CA 1.550 56.417 54.840 0.045 0.000 0.747 282 L CB -0.492 41.605 42.059 0.063 0.000 0.903 282 L HN -0.015 nan 8.230 nan 0.000 0.435 283 V N -0.340 119.596 119.914 0.037 0.000 2.427 283 V HA -0.257 3.864 4.120 0.002 0.000 0.248 283 V C 2.497 178.599 176.094 0.013 0.000 1.051 283 V CA 1.818 64.131 62.300 0.023 0.000 1.048 283 V CB -0.590 31.242 31.823 0.014 0.000 0.666 283 V HN 0.436 nan 8.190 nan 0.000 0.456 284 K N -0.751 119.658 120.400 0.015 0.000 2.486 284 K HA -0.055 4.266 4.320 0.002 0.000 0.194 284 K C 1.727 178.331 176.600 0.006 0.000 1.033 284 K CA 0.515 56.806 56.287 0.008 0.000 1.004 284 K CB 0.121 32.627 32.500 0.010 0.000 0.798 284 K HN 0.340 nan 8.250 nan 0.000 0.495 285 L N -0.167 121.065 121.223 0.015 0.000 2.349 285 L HA 0.129 4.470 4.340 0.002 0.000 0.200 285 L C 1.393 178.244 176.870 -0.031 0.000 1.064 285 L CA 1.107 55.951 54.840 0.007 0.000 0.821 285 L CB -0.038 42.057 42.059 0.059 0.000 1.027 285 L HN 0.060 nan 8.230 nan 0.000 0.476 286 L N -1.092 120.125 121.223 -0.010 0.000 2.115 286 L HA 0.068 4.409 4.340 0.002 0.000 0.200 286 L C 1.294 178.157 176.870 -0.012 0.000 1.094 286 L CA 0.222 55.053 54.840 -0.015 0.000 0.769 286 L CB -0.240 41.839 42.059 0.034 0.000 0.931 286 L HN 0.140 nan 8.230 nan 0.000 0.455 287 L N 0.000 121.223 121.223 0.000 0.000 2.949 287 L HA 0.000 4.341 4.340 0.002 0.000 0.249 287 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 287 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502