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 1op5_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPKS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.635 176.600 0.059 0.000 1.382 1 E CA 0.000 56.422 56.400 0.036 0.000 0.976 1 E CB 0.000 29.716 29.700 0.026 0.000 0.812 2 V N 2.588 122.533 119.914 0.052 0.000 2.637 2 V HA 0.211 4.331 4.120 -0.000 0.000 0.296 2 V C -0.346 175.829 176.094 0.136 0.000 1.046 2 V CA 0.633 63.002 62.300 0.115 0.000 1.066 2 V CB 1.180 32.991 31.823 -0.020 0.000 0.968 2 V HN 0.687 nan 8.190 nan 0.000 0.483 3 Q N 3.824 123.744 119.800 0.200 0.000 2.484 3 Q HA 0.728 5.068 4.340 -0.000 0.000 0.285 3 Q C -1.676 174.436 176.000 0.186 0.000 1.097 3 Q CA -0.709 55.190 55.803 0.161 0.000 0.802 3 Q CB 2.457 31.247 28.738 0.085 0.000 1.444 3 Q HN 0.521 nan 8.270 nan 0.000 0.429 4 L N 0.252 121.550 121.223 0.125 0.000 2.333 4 L HA 0.753 5.093 4.340 -0.000 0.000 0.269 4 L C -1.243 175.653 176.870 0.043 0.000 1.010 4 L CA -0.757 54.119 54.840 0.060 0.000 0.818 4 L CB 2.300 44.389 42.059 0.050 0.000 1.306 4 L HN 0.391 nan 8.230 nan 0.000 0.430 5 V N 0.387 120.308 119.914 0.011 0.000 2.524 5 V HA 0.417 4.537 4.120 -0.000 0.000 0.297 5 V C -0.690 175.443 176.094 0.064 0.000 1.035 5 V CA -0.844 61.482 62.300 0.044 0.000 0.867 5 V CB 1.449 33.290 31.823 0.031 0.000 1.004 5 V HN 0.628 nan 8.190 nan 0.000 0.426 6 E N 2.558 122.826 120.200 0.112 0.000 2.289 6 E HA 0.574 4.924 4.350 -0.000 0.000 0.278 6 E C 0.083 176.770 176.600 0.145 0.000 1.032 6 E CA 0.056 56.565 56.400 0.183 0.000 0.854 6 E CB 1.385 31.223 29.700 0.231 0.000 1.046 6 E HN 0.866 nan 8.360 nan 0.000 0.409 7 S N 1.745 117.538 115.700 0.155 0.000 2.614 7 S HA 0.740 5.209 4.470 -0.000 0.000 0.288 7 S C 0.347 174.995 174.600 0.080 0.000 1.137 7 S CA -0.045 58.216 58.200 0.101 0.000 0.992 7 S CB 1.559 64.811 63.200 0.087 0.000 1.026 7 S HN 0.636 nan 8.310 nan 0.000 0.486 8 G N 2.189 111.006 108.800 0.028 0.000 3.942 8 G HA2 0.225 4.185 3.960 -0.000 0.000 0.219 8 G HA3 0.225 4.185 3.960 -0.000 0.000 0.219 8 G C 0.697 175.560 174.900 -0.062 0.000 0.869 8 G CA 0.174 45.259 45.100 -0.025 0.000 0.851 8 G HN 1.352 nan 8.290 nan 0.000 0.560 9 G N 0.076 108.846 108.800 -0.049 0.000 2.902 9 G HA2 0.524 4.484 3.960 -0.000 0.000 0.240 9 G HA3 0.524 4.484 3.960 -0.000 0.000 0.240 9 G C 0.821 175.692 174.900 -0.048 0.000 1.244 9 G CA 1.471 46.538 45.100 -0.055 0.000 0.862 9 G HN 1.719 nan 8.290 nan 0.000 0.603 10 G N -1.229 107.544 108.800 -0.046 0.000 2.334 10 G HA2 0.381 4.341 3.960 -0.000 0.000 0.249 10 G HA3 0.381 4.341 3.960 -0.000 0.000 0.249 10 G C -1.544 173.329 174.900 -0.046 0.000 1.327 10 G CA -0.701 44.375 45.100 -0.041 0.000 0.979 10 G HN 0.876 nan 8.290 nan 0.000 0.471 11 L N 0.778 121.969 121.223 -0.054 0.000 2.307 11 L HA 0.736 5.076 4.340 -0.000 0.000 0.282 11 L C 0.533 177.361 176.870 -0.070 0.000 1.051 11 L CA -1.020 53.785 54.840 -0.058 0.000 0.804 11 L CB 1.112 43.133 42.059 -0.062 0.000 1.197 11 L HN 0.783 nan 8.230 nan 0.000 0.431 12 V N 0.613 120.495 119.914 -0.055 0.000 2.709 12 V HA 0.643 4.763 4.120 -0.000 0.000 0.308 12 V C -0.238 175.843 176.094 -0.021 0.000 1.062 12 V CA -1.131 61.142 62.300 -0.044 0.000 0.901 12 V CB 1.776 33.573 31.823 -0.045 0.000 1.003 12 V HN 0.536 nan 8.190 nan 0.000 0.425 13 K N 2.134 122.531 120.400 -0.004 0.000 2.098 13 K HA 0.783 5.103 4.320 -0.000 0.000 0.261 13 K C 0.299 176.958 176.600 0.099 0.000 0.987 13 K CA 0.030 56.341 56.287 0.041 0.000 0.916 13 K CB 1.525 34.060 32.500 0.059 0.000 1.039 13 K HN 1.088 nan 8.250 nan 0.000 0.455 14 A N 1.368 124.249 122.820 0.101 0.000 2.524 14 A HA 0.419 4.739 4.320 -0.000 0.000 0.250 14 A C 1.151 178.798 177.584 0.105 0.000 1.078 14 A CA 1.080 53.171 52.037 0.090 0.000 0.761 14 A CB -0.978 18.070 19.000 0.081 0.000 1.012 14 A HN 0.858 nan 8.150 nan 0.000 0.500 15 G N 2.015 110.864 108.800 0.082 0.000 2.436 15 G HA2 0.092 4.051 3.960 -0.000 0.000 0.204 15 G HA3 0.092 4.051 3.960 -0.000 0.000 0.204 15 G C 1.382 176.321 174.900 0.065 0.000 1.026 15 G CA 0.380 45.522 45.100 0.070 0.000 0.658 15 G HN 2.312 nan 8.290 nan 0.000 0.499 16 G N 0.214 109.068 108.800 0.091 0.000 4.408 16 G HA2 0.303 4.263 3.960 -0.000 0.000 0.679 16 G HA3 0.303 4.263 3.960 -0.000 0.000 0.679 16 G C 0.248 175.143 174.900 -0.008 0.000 1.367 16 G CA 1.345 46.477 45.100 0.053 0.000 0.994 16 G HN 1.526 nan 8.290 nan 0.000 0.681 17 S N -1.763 113.912 115.700 -0.042 0.000 2.607 17 S HA 0.747 5.216 4.470 -0.000 0.000 0.273 17 S C -0.910 173.608 174.600 -0.137 0.000 1.148 17 S CA -0.506 57.632 58.200 -0.103 0.000 0.833 17 S CB 1.987 65.138 63.200 -0.082 0.000 1.130 17 S HN 0.904 nan 8.310 nan 0.000 0.470 18 L N 1.699 122.798 121.223 -0.207 0.000 3.111 18 L HA 0.327 4.667 4.340 -0.000 0.000 0.259 18 L C -1.186 175.510 176.870 -0.291 0.000 0.946 18 L CA -0.181 54.526 54.840 -0.223 0.000 1.119 18 L CB 1.040 42.936 42.059 -0.271 0.000 1.698 18 L HN 0.591 nan 8.230 nan 0.000 0.540 19 I N 3.799 124.237 120.570 -0.220 0.000 2.638 19 I HA 0.407 4.576 4.170 -0.000 0.000 0.286 19 I C 0.491 176.476 176.117 -0.219 0.000 1.088 19 I CA -0.230 60.943 61.300 -0.212 0.000 1.397 19 I CB 1.088 39.012 38.000 -0.127 0.000 1.414 19 I HN 0.432 nan 8.210 nan 0.000 0.566 20 L N 3.171 124.230 121.223 -0.274 0.000 2.279 20 L HA 0.807 5.147 4.340 -0.000 0.000 0.262 20 L C 0.151 177.000 176.870 -0.036 0.000 1.019 20 L CA -0.309 54.384 54.840 -0.246 0.000 0.823 20 L CB 2.300 44.036 42.059 -0.539 0.000 1.358 20 L HN 0.897 nan 8.230 nan 0.000 0.432 21 S N -0.434 115.347 115.700 0.134 0.000 2.727 21 S HA 0.614 5.084 4.470 -0.000 0.000 0.278 21 S C -1.548 173.260 174.600 0.346 0.000 1.186 21 S CA -0.666 57.697 58.200 0.272 0.000 0.836 21 S CB 1.750 65.001 63.200 0.085 0.000 1.186 21 S HN 0.864 nan 8.310 nan 0.000 0.499 22 c N 0.922 119.656 118.600 0.223 0.000 3.135 22 c HA 0.801 5.371 4.570 -0.000 0.000 0.428 22 c C -0.079 174.001 174.090 -0.017 0.000 0.972 22 c CA 0.791 57.185 56.329 0.108 0.000 1.218 22 c CB 0.280 42.747 42.510 -0.072 0.000 1.595 22 c HN 1.710 nan 8.230 nan 0.000 0.576 23 G N 3.471 112.193 108.800 -0.131 0.000 2.708 23 G HA2 0.830 4.790 3.960 -0.000 0.000 0.289 23 G HA3 0.830 4.790 3.960 -0.000 0.000 0.289 23 G C -0.609 174.067 174.900 -0.373 0.000 1.416 23 G CA 0.102 44.930 45.100 -0.452 0.000 0.829 23 G HN 1.770 nan 8.290 nan 0.000 0.480 24 V N -2.419 117.193 119.914 -0.504 0.000 3.547 24 V HA 0.985 5.105 4.120 -0.000 0.000 0.289 24 V C 0.043 175.938 176.094 -0.332 0.000 1.226 24 V CA -0.781 61.254 62.300 -0.442 0.000 0.966 24 V CB 1.219 32.485 31.823 -0.928 0.000 1.255 24 V HN 1.238 nan 8.190 nan 0.000 0.466 25 S N -0.129 115.414 115.700 -0.262 0.000 2.584 25 S HA 0.518 4.988 4.470 -0.000 0.000 0.280 25 S C -0.556 174.019 174.600 -0.041 0.000 1.162 25 S CA -0.232 57.884 58.200 -0.141 0.000 0.951 25 S CB 0.870 64.035 63.200 -0.058 0.000 1.108 25 S HN 1.123 nan 8.310 nan 0.000 0.464 26 N N 0.328 119.002 118.700 -0.044 0.000 2.937 26 N HA -0.147 4.592 4.740 -0.000 0.000 0.248 26 N C -0.877 174.769 175.510 0.227 0.000 1.069 26 N CA 1.649 54.744 53.050 0.076 0.000 0.822 26 N CB -1.491 37.073 38.487 0.127 0.000 1.122 26 N HN 0.918 nan 8.380 nan 0.000 0.554 27 F N -2.483 117.449 119.950 -0.029 0.000 3.588 27 F HA 0.432 4.959 4.527 -0.000 0.000 0.396 27 F C -0.140 175.662 175.800 0.002 0.000 1.213 27 F CA -1.142 56.858 58.000 -0.000 0.000 1.387 27 F CB 0.227 39.245 39.000 0.030 0.000 2.059 27 F HN -0.223 nan 8.300 nan 0.000 0.754 28 R N 2.354 122.820 120.500 -0.058 0.000 2.912 28 R HA -0.002 4.338 4.340 -0.000 0.000 0.308 28 R C 1.747 178.065 176.300 0.029 0.000 0.787 28 R CA 0.943 56.993 56.100 -0.084 0.000 1.117 28 R CB 0.197 30.476 30.300 -0.037 0.000 0.893 28 R HN 0.806 nan 8.270 nan 0.000 0.401 29 I N 0.104 120.638 120.570 -0.061 0.000 3.083 29 I HA -0.135 4.035 4.170 -0.000 0.000 0.273 29 I C 1.832 178.045 176.117 0.160 0.000 1.297 29 I CA 1.382 62.765 61.300 0.139 0.000 1.452 29 I CB -0.721 37.267 38.000 -0.019 0.000 1.078 29 I HN 0.723 nan 8.210 nan 0.000 0.484 30 S N 1.393 117.132 115.700 0.065 0.000 2.474 30 S HA 0.179 4.649 4.470 -0.000 0.000 0.235 30 S C 1.762 176.361 174.600 -0.003 0.000 0.997 30 S CA 0.754 58.974 58.200 0.033 0.000 0.949 30 S CB -0.657 62.550 63.200 0.011 0.000 0.766 30 S HN 1.201 nan 8.310 nan 0.000 0.517 31 A N 0.203 122.973 122.820 -0.084 0.000 2.476 31 A HA 0.448 4.768 4.320 -0.000 0.000 0.263 31 A C -0.011 177.446 177.584 -0.212 0.000 1.342 31 A CA -0.418 51.501 52.037 -0.196 0.000 0.926 31 A CB -0.528 18.285 19.000 -0.311 0.000 1.019 31 A HN 0.746 nan 8.150 nan 0.000 0.515 32 H N -1.561 117.519 119.070 0.017 0.000 3.042 32 H HA 0.207 4.763 4.556 -0.000 0.000 0.345 32 H C -0.660 174.656 175.328 -0.019 0.000 1.052 32 H CA -0.644 55.403 56.048 -0.002 0.000 1.311 32 H CB 1.447 31.225 29.762 0.027 0.000 1.810 32 H HN 0.141 nan 8.280 nan 0.000 0.505 33 T N 5.032 119.661 114.554 0.124 0.000 2.867 33 T HA 0.078 4.428 4.350 -0.000 0.000 0.297 33 T C 0.069 174.738 174.700 -0.052 0.000 0.989 33 T CA 0.128 62.248 62.100 0.032 0.000 1.159 33 T CB -0.011 68.869 68.868 0.020 0.000 0.928 33 T HN 0.247 nan 8.240 nan 0.000 0.538 34 M N 4.474 124.032 119.600 -0.071 0.000 2.364 34 M HA 0.426 4.906 4.480 -0.000 0.000 0.334 34 M C 0.068 176.218 176.300 -0.251 0.000 1.107 34 M CA -0.580 54.599 55.300 -0.203 0.000 0.988 34 M CB 1.457 33.958 32.600 -0.165 0.000 1.673 34 M HN 0.490 nan 8.290 nan 0.000 0.441 35 N N 1.791 120.213 118.700 -0.463 0.000 2.235 35 N HA 0.445 5.185 4.740 -0.000 0.000 0.293 35 N C -1.821 173.378 175.510 -0.519 0.000 1.083 35 N CA -0.407 52.406 53.050 -0.396 0.000 0.801 35 N CB 2.308 40.487 38.487 -0.512 0.000 1.559 35 N HN 0.544 nan 8.380 nan 0.000 0.472 36 W N 1.460 122.677 121.300 -0.137 0.000 2.520 36 W HA 0.579 5.239 4.660 -0.000 0.000 0.323 36 W C 0.333 176.856 176.519 0.008 0.000 1.062 36 W CA -0.635 56.698 57.345 -0.019 0.000 1.215 36 W CB 1.260 30.774 29.460 0.089 0.000 1.340 36 W HN 0.113 nan 8.180 nan 0.000 0.516 37 V N 3.757 123.907 119.914 0.394 0.000 3.159 37 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 37 V C -0.908 175.428 176.094 0.402 0.000 1.190 37 V CA -1.354 61.171 62.300 0.375 0.000 1.037 37 V CB 2.130 34.200 31.823 0.412 0.000 1.060 37 V HN 0.711 nan 8.190 nan 0.000 0.437 38 R N 2.716 123.340 120.500 0.206 0.000 2.867 38 R HA 0.695 5.035 4.340 -0.000 0.000 0.268 38 R C -1.043 175.344 176.300 0.145 0.000 1.014 38 R CA -1.061 55.039 56.100 -0.000 0.000 0.946 38 R CB 2.177 32.153 30.300 -0.541 0.000 1.208 38 R HN 0.808 nan 8.270 nan 0.000 0.477 39 R N 1.899 122.488 120.500 0.148 0.000 2.275 39 R HA 0.194 4.534 4.340 -0.000 0.000 0.326 39 R C 0.059 176.390 176.300 0.050 0.000 0.973 39 R CA -0.624 55.570 56.100 0.157 0.000 0.854 39 R CB 1.397 31.871 30.300 0.290 0.000 1.156 39 R HN 0.620 nan 8.270 nan 0.000 0.487 40 V N 3.772 123.709 119.914 0.039 0.000 3.139 40 V HA 0.309 4.429 4.120 -0.000 0.000 0.307 40 V C -2.191 173.927 176.094 0.040 0.000 1.095 40 V CA -1.314 61.005 62.300 0.032 0.000 1.160 40 V CB 0.382 32.228 31.823 0.038 0.000 1.003 40 V HN 0.670 nan 8.190 nan 0.000 0.489 41 P HA 0.307 nan 4.420 nan 0.000 0.265 41 P C 0.232 177.552 177.300 0.033 0.000 1.193 41 P CA 1.763 64.883 63.100 0.035 0.000 0.765 41 P CB 0.251 31.971 31.700 0.033 0.000 0.823 42 G N 2.576 111.394 108.800 0.030 0.000 2.547 42 G HA2 0.044 4.004 3.960 -0.000 0.000 0.226 42 G HA3 0.044 4.004 3.960 -0.000 0.000 0.226 42 G C 0.310 175.228 174.900 0.030 0.000 0.871 42 G CA -0.318 44.798 45.100 0.026 0.000 1.142 42 G HN 0.827 nan 8.290 nan 0.000 0.362 43 G N 1.296 110.113 108.800 0.029 0.000 3.565 43 G HA2 0.763 4.723 3.960 -0.000 0.000 0.346 43 G HA3 0.763 4.723 3.960 -0.000 0.000 0.346 43 G C 0.569 175.493 174.900 0.040 0.000 1.363 43 G CA 0.591 45.714 45.100 0.038 0.000 1.134 43 G HN 1.140 nan 8.290 nan 0.000 0.471 44 G N 0.389 109.217 108.800 0.046 0.000 2.552 44 G HA2 0.644 4.604 3.960 -0.000 0.000 0.318 44 G HA3 0.644 4.604 3.960 -0.000 0.000 0.318 44 G C -0.426 174.520 174.900 0.078 0.000 1.240 44 G CA -0.900 44.230 45.100 0.051 0.000 1.002 44 G HN 0.508 nan 8.290 nan 0.000 0.493 45 L N 0.023 121.299 121.223 0.089 0.000 2.317 45 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 45 L C -0.259 176.710 176.870 0.166 0.000 1.024 45 L CA -0.570 54.356 54.840 0.143 0.000 0.810 45 L CB 1.956 44.114 42.059 0.164 0.000 1.240 45 L HN 0.482 nan 8.230 nan 0.000 0.427 46 E N 1.665 121.978 120.200 0.188 0.000 2.176 46 E HA 0.153 4.503 4.350 -0.000 0.000 0.267 46 E C -1.417 175.375 176.600 0.319 0.000 0.893 46 E CA -0.711 55.819 56.400 0.216 0.000 0.761 46 E CB 2.246 32.035 29.700 0.148 0.000 1.133 46 E HN 0.426 nan 8.360 nan 0.000 0.409 47 W N 4.213 125.610 121.300 0.161 0.000 2.190 47 W HA 0.155 4.815 4.660 -0.000 0.000 0.330 47 W C -0.272 176.364 176.519 0.195 0.000 1.299 47 W CA 0.069 57.538 57.345 0.206 0.000 1.215 47 W CB 0.636 30.200 29.460 0.174 0.000 1.147 47 W HN 0.323 nan 8.180 nan 0.000 0.563 48 V N 4.068 123.665 119.914 -0.529 0.000 2.948 48 V HA 0.500 4.620 4.120 -0.000 0.000 0.234 48 V C 0.535 175.992 176.094 -1.062 0.000 1.205 48 V CA 0.648 62.658 62.300 -0.483 0.000 1.234 48 V CB -0.442 31.381 31.823 -0.001 0.000 1.020 48 V HN 0.720 nan 8.190 nan 0.000 0.491 49 A N 0.230 122.432 122.820 -1.029 0.000 2.574 49 A HA 0.773 5.092 4.320 -0.000 0.000 0.297 49 A C -0.593 176.829 177.584 -0.271 0.000 1.062 49 A CA 0.182 51.779 52.037 -0.732 0.000 0.686 49 A CB 1.802 20.689 19.000 -0.189 0.000 1.285 49 A HN 0.428 nan 8.150 nan 0.000 0.403 50 S N -0.149 115.602 115.700 0.085 0.000 2.600 50 S HA 0.867 5.337 4.470 -0.000 0.000 0.300 50 S C -0.582 174.056 174.600 0.063 0.000 1.087 50 S CA -0.483 57.820 58.200 0.172 0.000 0.965 50 S CB 1.558 64.987 63.200 0.382 0.000 1.089 50 S HN 2.163 nan 8.310 nan 0.000 0.496 51 I N 1.303 121.911 120.570 0.063 0.000 2.892 51 I HA 0.826 4.996 4.170 -0.000 0.000 0.306 51 I C 0.260 176.420 176.117 0.072 0.000 1.078 51 I CA 0.095 61.441 61.300 0.076 0.000 1.032 51 I CB 1.581 39.641 38.000 0.101 0.000 1.229 51 I HN 1.301 nan 8.210 nan 0.000 0.435 52 T N 1.543 116.115 114.554 0.030 0.000 2.881 52 T HA 0.383 4.733 4.350 -0.000 0.000 0.278 52 T C 0.821 175.561 174.700 0.068 0.000 0.982 52 T CA 0.544 62.671 62.100 0.044 0.000 0.989 52 T CB 1.054 69.934 68.868 0.019 0.000 1.058 52 T HN 1.576 nan 8.240 nan 0.000 0.529 53 S N 0.602 116.340 115.700 0.064 0.000 3.256 53 S HA -0.241 4.229 4.470 -0.000 0.000 0.386 53 S C 0.906 175.562 174.600 0.094 0.000 1.056 53 S CA 1.327 59.571 58.200 0.073 0.000 1.087 53 S CB -1.896 61.341 63.200 0.062 0.000 0.890 53 S HN 1.407 nan 8.310 nan 0.000 0.496 54 S N -1.914 113.850 115.700 0.107 0.000 3.635 54 S HA -0.223 4.247 4.470 -0.000 0.000 0.328 54 S C 1.018 175.707 174.600 0.148 0.000 1.135 54 S CA 1.257 59.531 58.200 0.123 0.000 0.942 54 S CB -1.672 61.594 63.200 0.110 0.000 0.930 54 S HN 0.910 nan 8.310 nan 0.000 0.512 55 T N -1.298 113.375 114.554 0.199 0.000 2.985 55 T HA 0.134 4.483 4.350 -0.000 0.000 0.266 55 T C 0.217 175.137 174.700 0.366 0.000 1.076 55 T CA 0.967 63.232 62.100 0.274 0.000 1.135 55 T CB 0.014 69.089 68.868 0.345 0.000 0.890 55 T HN 0.483 nan 8.240 nan 0.000 0.480 56 Y N 0.946 121.278 120.300 0.053 0.000 2.396 56 Y HA 0.632 5.182 4.550 -0.000 0.000 0.332 56 Y C -0.068 175.857 175.900 0.042 0.000 1.034 56 Y CA -2.029 56.103 58.100 0.054 0.000 1.057 56 Y CB 1.392 39.883 38.460 0.052 0.000 1.220 56 Y HN -0.098 nan 8.280 nan 0.000 0.440 57 R N 1.285 121.892 120.500 0.178 0.000 2.787 57 R HA 0.691 5.031 4.340 -0.000 0.000 0.271 57 R C -1.272 175.012 176.300 -0.026 0.000 0.993 57 R CA -0.869 55.242 56.100 0.018 0.000 0.993 57 R CB 1.774 32.087 30.300 0.021 0.000 1.155 57 R HN 0.567 nan 8.270 nan 0.000 0.486 58 D N 0.264 120.514 120.400 -0.251 0.000 2.736 58 D HA 0.319 4.958 4.640 -0.000 0.000 0.223 58 D C -1.476 174.706 176.300 -0.197 0.000 1.231 58 D CA -0.350 53.660 54.000 0.017 0.000 0.818 58 D CB 1.704 42.698 40.800 0.322 0.000 1.587 58 D HN 0.315 nan 8.370 nan 0.000 0.463 59 Y N -0.422 120.033 120.300 0.260 0.000 2.644 59 Y HA 0.608 5.158 4.550 -0.000 0.000 0.338 59 Y C 0.319 176.298 175.900 0.131 0.000 1.119 59 Y CA -1.046 57.017 58.100 -0.062 0.000 1.060 59 Y CB 1.355 39.775 38.460 -0.067 0.000 1.294 59 Y HN 0.364 nan 8.280 nan 0.000 0.472 60 A N 0.413 123.300 122.820 0.112 0.000 2.388 60 A HA 0.244 4.563 4.320 -0.000 0.000 0.257 60 A C 0.351 178.032 177.584 0.161 0.000 1.095 60 A CA -0.178 52.047 52.037 0.313 0.000 0.791 60 A CB -0.012 19.113 19.000 0.208 0.000 1.029 60 A HN 0.948 nan 8.150 nan 0.000 0.489 61 D N 1.891 122.391 120.400 0.168 0.000 2.190 61 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 61 D C 2.021 178.333 176.300 0.020 0.000 0.992 61 D CA 2.160 56.213 54.000 0.088 0.000 0.854 61 D CB 0.001 40.852 40.800 0.086 0.000 0.936 61 D HN 0.688 nan 8.370 nan 0.000 0.462 62 A N -0.073 122.753 122.820 0.010 0.000 2.125 62 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 62 A C 1.956 179.442 177.584 -0.164 0.000 1.156 62 A CA 1.471 53.481 52.037 -0.046 0.000 0.671 62 A CB -0.266 18.722 19.000 -0.020 0.000 0.794 62 A HN 0.276 nan 8.150 nan 0.000 0.459 63 V N -4.237 115.527 119.914 -0.250 0.000 3.477 63 V HA 0.280 4.400 4.120 -0.000 0.000 0.297 63 V C 0.581 176.423 176.094 -0.420 0.000 1.433 63 V CA -0.171 61.780 62.300 -0.582 0.000 1.052 63 V CB -0.866 30.217 31.823 -1.233 0.000 0.895 63 V HN 0.291 nan 8.190 nan 0.000 0.438 64 K N 2.182 122.468 120.400 -0.191 0.000 2.477 64 K HA 0.265 4.584 4.320 -0.000 0.000 0.275 64 K C 1.342 177.834 176.600 -0.180 0.000 1.054 64 K CA 1.542 57.744 56.287 -0.140 0.000 1.135 64 K CB -0.393 32.103 32.500 -0.007 0.000 0.854 64 K HN 0.947 nan 8.250 nan 0.000 0.484 65 G N 3.213 111.858 108.800 -0.259 0.000 2.143 65 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.249 65 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.249 65 G C 0.637 175.485 174.900 -0.088 0.000 0.981 65 G CA 0.487 45.494 45.100 -0.155 0.000 0.665 65 G HN 0.695 nan 8.290 nan 0.000 0.528 66 R N -1.612 118.859 120.500 -0.047 0.000 2.556 66 R HA 0.471 4.811 4.340 -0.000 0.000 0.276 66 R C -0.575 175.928 176.300 0.338 0.000 0.931 66 R CA 0.023 56.192 56.100 0.115 0.000 1.061 66 R CB 0.578 30.964 30.300 0.143 0.000 1.432 66 R HN 0.175 nan 8.270 nan 0.000 0.547 67 F N -0.460 119.352 119.950 -0.229 0.000 2.561 67 F HA 0.442 4.969 4.527 -0.000 0.000 0.313 67 F C -0.263 175.360 175.800 -0.295 0.000 1.126 67 F CA -0.912 56.958 58.000 -0.217 0.000 0.918 67 F CB 2.259 41.175 39.000 -0.140 0.000 1.199 67 F HN -0.322 nan 8.300 nan 0.000 0.444 68 T N 2.678 117.278 114.554 0.078 0.000 2.885 68 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 68 T C -1.195 173.686 174.700 0.303 0.000 1.019 68 T CA -0.597 61.596 62.100 0.156 0.000 1.010 68 T CB 2.288 71.197 68.868 0.068 0.000 1.022 68 T HN 0.454 nan 8.240 nan 0.000 0.466 69 V N 2.222 122.427 119.914 0.485 0.000 2.715 69 V HA 0.890 5.010 4.120 -0.000 0.000 0.310 69 V C -0.744 175.533 176.094 0.305 0.000 1.054 69 V CA -0.071 62.451 62.300 0.370 0.000 0.928 69 V CB 2.051 34.073 31.823 0.330 0.000 1.007 69 V HN 0.880 nan 8.190 nan 0.000 0.437 70 S N 4.824 120.719 115.700 0.326 0.000 2.541 70 S HA 0.706 5.176 4.470 -0.000 0.000 0.271 70 S C -1.217 173.584 174.600 0.334 0.000 1.133 70 S CA -0.827 57.548 58.200 0.291 0.000 0.876 70 S CB 1.756 65.111 63.200 0.259 0.000 1.105 70 S HN 1.061 nan 8.310 nan 0.000 0.470 71 R N 1.420 122.078 120.500 0.263 0.000 2.538 71 R HA 0.548 4.888 4.340 -0.000 0.000 0.292 71 R C -2.105 174.326 176.300 0.219 0.000 1.008 71 R CA -0.627 55.606 56.100 0.221 0.000 0.896 71 R CB 1.477 31.866 30.300 0.148 0.000 1.187 71 R HN 0.472 nan 8.270 nan 0.000 0.440 72 D N 3.332 123.876 120.400 0.241 0.000 2.477 72 D HA 0.151 4.790 4.640 -0.000 0.000 0.239 72 D C -0.531 175.865 176.300 0.161 0.000 1.102 72 D CA -0.489 53.646 54.000 0.225 0.000 0.901 72 D CB 1.272 42.269 40.800 0.329 0.000 1.026 72 D HN 0.640 nan 8.370 nan 0.000 0.515 73 D N 2.624 123.088 120.400 0.107 0.000 2.347 73 D HA -0.010 4.630 4.640 -0.000 0.000 0.213 73 D C 1.924 178.258 176.300 0.056 0.000 0.985 73 D CA 0.121 54.159 54.000 0.063 0.000 0.879 73 D CB 0.584 41.410 40.800 0.043 0.000 0.919 73 D HN 0.364 nan 8.370 nan 0.000 0.526 74 L N 0.378 121.648 121.223 0.079 0.000 2.270 74 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 74 L C 1.767 178.680 176.870 0.072 0.000 1.104 74 L CA 0.994 55.870 54.840 0.060 0.000 0.804 74 L CB -0.028 42.066 42.059 0.057 0.000 0.937 74 L HN 0.083 nan 8.230 nan 0.000 0.450 75 E N -0.538 119.743 120.200 0.135 0.000 2.481 75 E HA 0.005 4.354 4.350 -0.000 0.000 0.198 75 E C -0.643 176.033 176.600 0.127 0.000 1.027 75 E CA -0.022 56.491 56.400 0.188 0.000 0.900 75 E CB 0.547 30.441 29.700 0.323 0.000 0.993 75 E HN 0.329 nan 8.360 nan 0.000 0.482 76 D N 0.286 120.704 120.400 0.031 0.000 3.187 76 D HA -0.184 4.456 4.640 -0.000 0.000 0.244 76 D C -0.759 175.289 176.300 -0.421 0.000 1.114 76 D CA 0.968 54.851 54.000 -0.196 0.000 0.920 76 D CB -1.287 39.281 40.800 -0.387 0.000 0.970 76 D HN 0.075 nan 8.370 nan 0.000 0.418 77 F N -1.141 118.728 119.950 -0.135 0.000 2.745 77 F HA 0.666 5.193 4.527 -0.000 0.000 0.316 77 F C 0.038 175.689 175.800 -0.248 0.000 1.155 77 F CA -0.875 56.975 58.000 -0.250 0.000 0.937 77 F CB 1.664 40.406 39.000 -0.429 0.000 1.361 77 F HN -0.127 nan 8.300 nan 0.000 0.472 78 V N 0.781 120.640 119.914 -0.091 0.000 2.932 78 V HA 0.478 4.598 4.120 -0.000 0.000 0.307 78 V C -1.673 174.455 176.094 0.057 0.000 1.147 78 V CA -1.094 61.220 62.300 0.023 0.000 0.951 78 V CB 2.304 34.112 31.823 -0.025 0.000 1.031 78 V HN 0.600 nan 8.190 nan 0.000 0.426 79 Y N 3.275 123.817 120.300 0.403 0.000 2.524 79 Y HA 0.808 5.358 4.550 -0.000 0.000 0.344 79 Y C -0.384 175.628 175.900 0.186 0.000 1.012 79 Y CA -0.978 57.302 58.100 0.300 0.000 1.068 79 Y CB 2.105 40.640 38.460 0.125 0.000 1.249 79 Y HN 0.529 nan 8.280 nan 0.000 0.468 80 L N 3.240 124.430 121.223 -0.054 0.000 2.415 80 L HA 0.436 4.775 4.340 -0.000 0.000 0.268 80 L C -0.826 175.827 176.870 -0.362 0.000 0.984 80 L CA -0.302 54.287 54.840 -0.418 0.000 0.853 80 L CB 0.909 42.145 42.059 -1.371 0.000 1.215 80 L HN 0.623 nan 8.230 nan 0.000 0.419 81 Q N 4.769 124.441 119.800 -0.214 0.000 2.318 81 Q HA 0.693 5.033 4.340 -0.000 0.000 0.222 81 Q C -0.961 174.775 176.000 -0.441 0.000 1.003 81 Q CA -0.337 55.315 55.803 -0.252 0.000 0.936 81 Q CB 1.707 30.363 28.738 -0.137 0.000 1.204 81 Q HN 0.648 nan 8.270 nan 0.000 0.524 82 M N 0.327 119.960 119.600 0.054 0.000 2.755 82 M HA 0.400 4.880 4.480 -0.000 0.000 0.276 82 M C -1.337 175.019 176.300 0.094 0.000 1.129 82 M CA -0.714 54.638 55.300 0.087 0.000 0.832 82 M CB 1.849 34.462 32.600 0.023 0.000 1.700 82 M HN 0.475 nan 8.290 nan 0.000 0.518 83 R N 0.335 120.907 120.500 0.120 0.000 2.854 83 R HA 0.663 5.003 4.340 -0.000 0.000 0.271 83 R C 0.584 176.940 176.300 0.094 0.000 0.996 83 R CA -0.806 55.351 56.100 0.095 0.000 0.961 83 R CB 1.786 32.138 30.300 0.087 0.000 1.182 83 R HN 0.535 nan 8.270 nan 0.000 0.479 84 V N 1.656 121.615 119.914 0.075 0.000 2.220 84 V HA -0.280 3.839 4.120 -0.000 0.000 0.250 84 V C 1.820 177.966 176.094 0.085 0.000 1.056 84 V CA 2.324 64.667 62.300 0.072 0.000 1.016 84 V CB -0.552 31.307 31.823 0.059 0.000 0.639 84 V HN 0.852 nan 8.190 nan 0.000 0.446 85 E N 0.289 120.538 120.200 0.082 0.000 2.401 85 E HA -0.174 4.176 4.350 -0.000 0.000 0.203 85 E C 0.239 176.913 176.600 0.125 0.000 1.229 85 E CA 0.563 57.015 56.400 0.087 0.000 1.000 85 E CB -0.538 29.204 29.700 0.070 0.000 1.052 85 E HN 0.578 nan 8.360 nan 0.000 0.497 86 D N 1.148 121.648 120.400 0.168 0.000 2.325 86 D HA 0.026 4.666 4.640 -0.000 0.000 0.225 86 D C -0.361 176.106 176.300 0.279 0.000 1.096 86 D CA 0.207 54.373 54.000 0.276 0.000 0.844 86 D CB 0.426 41.423 40.800 0.329 0.000 0.925 86 D HN 0.052 nan 8.370 nan 0.000 0.513 87 T N 1.301 115.955 114.554 0.167 0.000 2.738 87 T HA 0.539 4.889 4.350 -0.000 0.000 0.294 87 T C 0.108 174.873 174.700 0.109 0.000 0.914 87 T CA -0.199 61.991 62.100 0.149 0.000 1.052 87 T CB 0.981 69.904 68.868 0.093 0.000 0.897 87 T HN 0.057 nan 8.240 nan 0.000 0.522 88 A N 3.170 126.062 122.820 0.121 0.000 2.567 88 A HA 0.821 5.141 4.320 -0.000 0.000 0.289 88 A C -0.334 177.250 177.584 0.001 0.000 1.177 88 A CA -0.760 51.260 52.037 -0.029 0.000 0.694 88 A CB 1.012 19.868 19.000 -0.241 0.000 1.292 88 A HN 0.577 nan 8.150 nan 0.000 0.425 89 I N 0.206 120.736 120.570 -0.065 0.000 2.529 89 I HA 0.330 4.500 4.170 -0.000 0.000 0.284 89 I C -0.647 175.293 176.117 -0.294 0.000 1.082 89 I CA -0.178 61.030 61.300 -0.153 0.000 1.406 89 I CB -0.475 37.359 38.000 -0.277 0.000 1.405 89 I HN 0.519 nan 8.210 nan 0.000 0.548 90 Y N 4.408 124.577 120.300 -0.219 0.000 2.335 90 Y HA 0.674 5.224 4.550 -0.000 0.000 0.338 90 Y C -0.397 175.519 175.900 0.026 0.000 0.977 90 Y CA -0.495 57.612 58.100 0.012 0.000 1.114 90 Y CB 1.433 39.956 38.460 0.105 0.000 1.182 90 Y HN 0.573 nan 8.280 nan 0.000 0.463 91 Y N 1.226 121.794 120.300 0.447 0.000 2.499 91 Y HA 0.580 5.130 4.550 -0.000 0.000 0.347 91 Y C -0.091 175.903 175.900 0.157 0.000 0.987 91 Y CA -2.236 56.068 58.100 0.339 0.000 1.044 91 Y CB 0.770 39.454 38.460 0.373 0.000 1.245 91 Y HN 0.664 nan 8.280 nan 0.000 0.461 92 c N 0.458 119.003 118.600 -0.092 0.000 2.365 92 c HA 1.001 5.570 4.570 -0.000 0.000 0.351 92 c C 0.164 173.924 174.090 -0.550 0.000 1.240 92 c CA -0.689 55.257 56.329 -0.639 0.000 2.062 92 c CB 0.017 41.720 42.510 -1.344 0.000 2.387 92 c HN 1.060 nan 8.230 nan 0.000 0.537 93 A N 3.577 125.885 122.820 -0.854 0.000 2.371 93 A HA 0.748 5.067 4.320 -0.000 0.000 0.311 93 A C -0.146 176.839 177.584 -0.998 0.000 1.068 93 A CA -0.639 50.671 52.037 -1.213 0.000 0.744 93 A CB 0.835 18.497 19.000 -2.229 0.000 1.239 93 A HN 0.991 nan 8.150 nan 0.000 0.435 94 R N 0.961 121.001 120.500 -0.767 0.000 2.641 94 R HA 0.207 4.546 4.340 -0.000 0.000 0.269 94 R C 0.494 176.456 176.300 -0.563 0.000 1.074 94 R CA -0.196 55.523 56.100 -0.634 0.000 1.133 94 R CB 0.667 30.560 30.300 -0.678 0.000 1.029 94 R HN 0.785 nan 8.270 nan 0.000 0.488 95 K N 1.467 121.639 120.400 -0.381 0.000 2.373 95 K HA 0.087 4.407 4.320 -0.000 0.000 0.200 95 K C 0.351 176.921 176.600 -0.049 0.000 1.054 95 K CA 0.074 56.288 56.287 -0.123 0.000 1.065 95 K CB 0.604 33.123 32.500 0.033 0.000 0.886 95 K HN 0.814 nan 8.250 nan 0.000 0.546 96 G N 1.052 109.784 108.800 -0.114 0.000 2.647 96 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.234 96 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.234 96 G C 0.076 174.976 174.900 -0.000 0.000 1.252 96 G CA -0.028 45.107 45.100 0.058 0.000 0.846 96 G HN 0.287 nan 8.290 nan 0.000 0.589 97 S N -1.059 114.656 115.700 0.025 0.000 2.841 97 S HA 0.354 4.824 4.470 -0.000 0.000 0.274 97 S C 1.038 175.644 174.600 0.011 0.000 1.044 97 S CA 0.566 58.769 58.200 0.006 0.000 0.952 97 S CB 1.422 64.626 63.200 0.006 0.000 1.331 97 S HN 0.559 nan 8.310 nan 0.000 0.610 98 D N 0.392 120.793 120.400 0.002 0.000 2.128 98 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 98 D C 1.913 178.214 176.300 0.002 0.000 0.983 98 D CA 1.185 55.186 54.000 0.001 0.000 0.889 98 D CB -0.486 40.312 40.800 -0.004 0.000 1.018 98 D HN 0.504 nan 8.370 nan 0.000 0.448 99 R N -1.123 119.376 120.500 -0.002 0.000 2.355 99 R HA -0.033 4.307 4.340 -0.000 0.000 0.219 99 R C 0.166 176.464 176.300 -0.004 0.000 1.107 99 R CA 0.034 56.131 56.100 -0.005 0.000 1.021 99 R CB -0.304 29.992 30.300 -0.007 0.000 0.852 99 R HN 0.123 nan 8.270 nan 0.000 0.475 100 F N 1.699 121.635 119.950 -0.023 0.000 2.490 100 F HA 0.000 4.527 4.527 -0.000 0.000 0.357 100 F C 0.994 176.815 175.800 0.035 0.000 1.166 100 F CA -1.267 56.661 58.000 -0.119 0.000 1.116 100 F CB 0.218 39.075 39.000 -0.238 0.000 1.171 100 F HN 0.113 nan 8.300 nan 0.000 0.576 101 D N 0.942 121.392 120.400 0.083 0.000 2.339 101 D HA 0.255 4.894 4.640 -0.000 0.000 0.217 101 D C 0.180 176.528 176.300 0.079 0.000 1.050 101 D CA 0.185 54.234 54.000 0.082 0.000 0.856 101 D CB 0.253 41.044 40.800 -0.015 0.000 0.922 101 D HN 0.286 nan 8.370 nan 0.000 0.518 102 A N -0.483 122.334 122.820 -0.004 0.000 2.520 102 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 102 A C -2.012 175.644 177.584 0.120 0.000 1.051 102 A CA -0.914 51.144 52.037 0.036 0.000 0.690 102 A CB 1.316 20.168 19.000 -0.246 0.000 1.281 102 A HN 0.099 nan 8.150 nan 0.000 0.402 103 W N 0.535 121.789 121.300 -0.077 0.000 3.217 103 W HA 0.593 5.253 4.660 -0.000 0.000 0.323 103 W C 0.489 177.020 176.519 0.021 0.000 1.216 103 W CA -0.563 56.752 57.345 -0.051 0.000 1.194 103 W CB 1.226 30.642 29.460 -0.072 0.000 1.397 103 W HN 1.136 nan 8.180 nan 0.000 0.537 104 G N 2.215 111.173 108.800 0.264 0.000 2.636 104 G HA2 0.359 4.319 3.960 -0.000 0.000 0.246 104 G HA3 0.359 4.319 3.960 -0.000 0.000 0.246 104 G C -1.446 173.676 174.900 0.369 0.000 1.216 104 G CA -0.864 44.380 45.100 0.240 0.000 0.854 104 G HN 0.346 nan 8.290 nan 0.000 0.572 105 P HA 0.144 nan 4.420 nan 0.000 0.245 105 P C 0.802 178.226 177.300 0.206 0.000 1.212 105 P CA 0.960 64.210 63.100 0.249 0.000 0.774 105 P CB 0.062 31.846 31.700 0.142 0.000 0.999 106 G N -0.742 108.158 108.800 0.168 0.000 2.690 106 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.686 106 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.686 106 G C -1.065 173.805 174.900 -0.049 0.000 1.277 106 G CA -0.508 44.487 45.100 -0.175 0.000 0.799 106 G HN 0.309 nan 8.290 nan 0.000 0.613 107 T N -0.370 114.179 114.554 -0.008 0.000 2.863 107 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 107 T C 0.112 174.839 174.700 0.045 0.000 1.009 107 T CA -0.160 61.963 62.100 0.038 0.000 0.989 107 T CB 1.573 70.491 68.868 0.084 0.000 1.004 107 T HN 1.214 nan 8.240 nan 0.000 0.455 108 V N 5.211 125.142 119.914 0.029 0.000 2.461 108 V HA 0.495 4.615 4.120 -0.000 0.000 0.275 108 V C -0.145 175.986 176.094 0.061 0.000 1.047 108 V CA -0.207 62.121 62.300 0.047 0.000 0.955 108 V CB 1.302 33.140 31.823 0.025 0.000 0.988 108 V HN 0.720 nan 8.190 nan 0.000 0.471 109 V N 4.159 124.152 119.914 0.133 0.000 2.656 109 V HA 0.736 4.856 4.120 -0.000 0.000 0.307 109 V C -0.154 176.006 176.094 0.109 0.000 1.051 109 V CA -0.424 61.929 62.300 0.089 0.000 0.893 109 V CB 2.247 34.090 31.823 0.033 0.000 0.999 109 V HN 0.912 nan 8.190 nan 0.000 0.426 110 T N 3.372 117.953 114.554 0.045 0.000 3.237 110 T HA 0.535 4.885 4.350 -0.000 0.000 0.319 110 T C -1.691 173.024 174.700 0.025 0.000 1.037 110 T CA -0.248 61.880 62.100 0.046 0.000 1.048 110 T CB 1.299 70.187 68.868 0.033 0.000 1.081 110 T HN 0.386 nan 8.240 nan 0.000 0.455 111 V N 5.544 125.484 119.914 0.043 0.000 2.304 111 V HA 0.520 4.640 4.120 -0.000 0.000 0.278 111 V C 0.625 176.741 176.094 0.038 0.000 1.018 111 V CA -0.725 61.598 62.300 0.038 0.000 0.814 111 V CB 1.204 33.062 31.823 0.060 0.000 1.021 111 V HN 1.046 nan 8.190 nan 0.000 0.440 112 S N 7.609 123.322 115.700 0.023 0.000 2.549 112 S HA 0.340 4.809 4.470 -0.000 0.000 0.279 112 S C -1.145 173.479 174.600 0.041 0.000 1.321 112 S CA -0.666 57.548 58.200 0.023 0.000 1.054 112 S CB 1.370 64.572 63.200 0.002 0.000 0.899 112 S HN 0.570 nan 8.310 nan 0.000 0.497 113 P HA 0.161 nan 4.420 nan 0.000 0.228 113 P C 0.404 177.745 177.300 0.068 0.000 1.166 113 P CA 0.329 63.462 63.100 0.055 0.000 0.812 113 P CB -0.254 31.474 31.700 0.047 0.000 0.857 114 A N 1.394 124.254 122.820 0.066 0.000 2.553 114 A HA 0.171 4.491 4.320 -0.000 0.000 0.258 114 A C 1.289 178.946 177.584 0.121 0.000 1.069 114 A CA 0.655 52.742 52.037 0.084 0.000 0.767 114 A CB -0.508 18.533 19.000 0.069 0.000 0.997 114 A HN 0.289 nan 8.150 nan 0.000 0.512 115 S N 1.318 117.104 115.700 0.143 0.000 2.629 115 S HA 0.436 4.906 4.470 -0.000 0.000 0.236 115 S C 0.204 174.949 174.600 0.240 0.000 1.010 115 S CA 0.432 58.741 58.200 0.182 0.000 0.981 115 S CB 0.118 63.390 63.200 0.119 0.000 0.919 115 S HN 1.635 nan 8.310 nan 0.000 0.514 116 T N 0.813 115.525 114.554 0.263 0.000 3.792 116 T HA 0.391 4.741 4.350 -0.000 0.000 0.438 116 T C -2.262 172.592 174.700 0.256 0.000 1.442 116 T CA -0.472 61.787 62.100 0.264 0.000 1.117 116 T CB 1.145 70.101 68.868 0.146 0.000 1.411 116 T HN 0.452 nan 8.240 nan 0.000 0.453 117 K N 3.242 123.816 120.400 0.290 0.000 2.468 117 K HA 0.796 5.116 4.320 -0.000 0.000 0.252 117 K C 0.474 177.142 176.600 0.114 0.000 0.932 117 K CA 0.014 56.417 56.287 0.193 0.000 0.794 117 K CB 1.657 34.249 32.500 0.155 0.000 1.241 117 K HN 0.798 nan 8.250 nan 0.000 0.428 118 G N 3.301 112.159 108.800 0.097 0.000 2.664 118 G HA2 0.287 4.246 3.960 -0.000 0.000 0.242 118 G HA3 0.287 4.246 3.960 -0.000 0.000 0.242 118 G C -2.256 172.613 174.900 -0.050 0.000 1.225 118 G CA -0.954 44.148 45.100 0.004 0.000 0.849 118 G HN 0.583 nan 8.290 nan 0.000 0.581 119 P HA 0.303 nan 4.420 nan 0.000 0.279 119 P C -0.604 176.610 177.300 -0.143 0.000 1.252 119 P CA -0.472 62.562 63.100 -0.110 0.000 0.811 119 P CB 1.551 33.100 31.700 -0.251 0.000 1.035 120 S N 0.236 115.811 115.700 -0.208 0.000 2.454 120 S HA 0.474 4.944 4.470 -0.000 0.000 0.306 120 S C -0.474 173.556 174.600 -0.950 0.000 1.100 120 S CA -0.554 57.376 58.200 -0.449 0.000 1.087 120 S CB 0.737 63.791 63.200 -0.244 0.000 1.019 120 S HN 0.176 nan 8.310 nan 0.000 0.480 121 V N 4.689 123.974 119.914 -1.049 0.000 2.349 121 V HA 0.546 4.666 4.120 -0.000 0.000 0.284 121 V C -1.385 174.413 176.094 -0.493 0.000 1.014 121 V CA -0.616 61.265 62.300 -0.698 0.000 0.826 121 V CB 0.081 31.709 31.823 -0.324 0.000 1.009 121 V HN 0.709 nan 8.190 nan 0.000 0.431 122 F N 5.114 125.078 119.950 0.024 0.000 2.540 122 F HA 0.739 5.266 4.527 -0.000 0.000 0.317 122 F C -2.255 173.570 175.800 0.042 0.000 1.104 122 F CA -3.020 54.997 58.000 0.028 0.000 0.913 122 F CB 1.851 40.867 39.000 0.027 0.000 1.170 122 F HN 0.278 nan 8.300 nan 0.000 0.450 123 P HA 0.351 nan 4.420 nan 0.000 0.293 123 P C -0.876 176.519 177.300 0.158 0.000 1.298 123 P CA -0.377 62.822 63.100 0.166 0.000 0.757 123 P CB 0.835 32.623 31.700 0.146 0.000 1.262 124 L N -0.529 120.785 121.223 0.152 0.000 2.529 124 L HA 0.405 4.745 4.340 -0.000 0.000 0.258 124 L C -0.249 176.688 176.870 0.111 0.000 1.032 124 L CA -1.091 53.824 54.840 0.125 0.000 0.899 124 L CB 1.017 43.151 42.059 0.125 0.000 1.174 124 L HN 0.371 nan 8.230 nan 0.000 0.458 125 A N 4.507 127.381 122.820 0.090 0.000 2.558 125 A HA 0.078 4.398 4.320 -0.000 0.000 0.262 125 A C -1.357 176.276 177.584 0.082 0.000 1.049 125 A CA -0.522 51.564 52.037 0.082 0.000 0.804 125 A CB -0.340 18.697 19.000 0.061 0.000 0.957 125 A HN 0.550 nan 8.150 nan 0.000 0.520 126 P HA -0.288 nan 4.420 nan 0.000 0.216 126 P C 0.817 178.158 177.300 0.069 0.000 1.151 126 P CA 2.602 65.760 63.100 0.097 0.000 0.953 126 P CB -0.200 31.567 31.700 0.112 0.000 0.789 127 S N -3.033 112.703 115.700 0.060 0.000 3.883 127 S HA -0.041 4.429 4.470 -0.000 0.000 0.706 127 S C -0.147 174.476 174.600 0.037 0.000 1.196 127 S CA 0.709 58.936 58.200 0.046 0.000 1.261 127 S CB -2.040 61.186 63.200 0.043 0.000 0.459 127 S HN 1.242 nan 8.310 nan 0.000 0.760 128 S N 0.817 116.535 115.700 0.030 0.000 3.471 128 S HA -0.147 4.322 4.470 -0.000 0.000 0.577 128 S C 0.624 175.238 174.600 0.024 0.000 0.626 128 S CA 1.213 59.428 58.200 0.024 0.000 1.399 128 S CB -1.161 62.053 63.200 0.023 0.000 0.984 128 S HN 1.308 nan 8.310 nan 0.000 0.905 129 K N 3.438 123.851 120.400 0.021 0.000 1.992 129 K HA -0.067 4.253 4.320 -0.000 0.000 0.227 129 K C 1.392 178.002 176.600 0.016 0.000 1.016 129 K CA 1.835 58.133 56.287 0.018 0.000 1.059 129 K CB -1.389 31.120 32.500 0.015 0.000 0.752 129 K HN 2.105 nan 8.250 nan 0.000 0.449 134 S N -0.543 115.165 115.700 0.014 0.000 2.949 134 S HA 0.375 4.844 4.470 -0.000 0.000 0.136 134 S C 0.743 175.351 174.600 0.014 0.000 0.855 134 S CA -0.008 58.201 58.200 0.015 0.000 0.869 134 S CB -0.612 62.599 63.200 0.019 0.000 1.577 134 S HN 1.388 nan 8.310 nan 0.000 0.602 135 G N 0.581 109.387 108.800 0.011 0.000 3.028 135 G HA2 0.337 4.297 3.960 -0.000 0.000 0.205 135 G HA3 0.337 4.297 3.960 -0.000 0.000 0.205 135 G C 0.790 175.695 174.900 0.009 0.000 1.182 135 G CA 0.679 45.785 45.100 0.009 0.000 0.860 135 G HN 0.665 nan 8.290 nan 0.000 0.507 136 G N -1.162 107.643 108.800 0.009 0.000 2.542 136 G HA2 0.478 4.438 3.960 -0.000 0.000 0.208 136 G HA3 0.478 4.438 3.960 -0.000 0.000 0.208 136 G C -0.066 174.838 174.900 0.007 0.000 1.976 136 G CA 0.762 45.867 45.100 0.007 0.000 0.722 136 G HN 0.674 nan 8.290 nan 0.000 0.798 137 T N -1.145 113.413 114.554 0.007 0.000 3.097 137 T HA 0.630 4.980 4.350 -0.000 0.000 0.332 137 T C -0.143 174.560 174.700 0.006 0.000 1.269 137 T CA 0.567 62.670 62.100 0.004 0.000 1.076 137 T CB 1.191 70.056 68.868 -0.005 0.000 1.209 137 T HN 0.923 nan 8.240 nan 0.000 0.474 138 A N 3.060 125.884 122.820 0.007 0.000 3.054 138 A HA 1.062 5.381 4.320 -0.000 0.000 0.207 138 A C 0.489 178.071 177.584 -0.003 0.000 1.942 138 A CA -0.138 51.906 52.037 0.012 0.000 0.878 138 A CB -0.223 18.795 19.000 0.031 0.000 1.860 138 A HN 2.189 nan 8.150 nan 0.000 0.706 139 A N -1.478 121.340 122.820 -0.003 0.000 2.580 139 A HA 0.554 4.874 4.320 -0.000 0.000 0.301 139 A C -0.986 176.599 177.584 0.001 0.000 1.054 139 A CA 0.217 52.245 52.037 -0.015 0.000 0.751 139 A CB 0.079 19.085 19.000 0.011 0.000 1.275 139 A HN 2.283 nan 8.150 nan 0.000 0.403 140 L N -0.114 121.095 121.223 -0.024 0.000 2.838 140 L HA 1.048 5.388 4.340 -0.000 0.000 0.266 140 L C -0.404 176.496 176.870 0.050 0.000 1.040 140 L CA -0.187 54.674 54.840 0.035 0.000 0.906 140 L CB 1.833 43.943 42.059 0.084 0.000 1.501 140 L HN 1.966 nan 8.230 nan 0.000 0.407 141 G N -0.056 108.856 108.800 0.187 0.000 2.655 141 G HA2 0.377 4.336 3.960 -0.000 0.000 0.296 141 G HA3 0.377 4.336 3.960 -0.000 0.000 0.296 141 G C -1.556 173.545 174.900 0.335 0.000 1.485 141 G CA -0.529 44.775 45.100 0.339 0.000 0.869 141 G HN 0.808 nan 8.290 nan 0.000 0.540 142 c N 1.304 120.139 118.600 0.392 0.000 2.592 142 c HA 0.327 4.896 4.570 -0.000 0.000 0.408 142 c C 0.699 174.882 174.090 0.155 0.000 1.436 142 c CA 0.040 56.471 56.329 0.169 0.000 1.595 142 c CB -1.275 41.253 42.510 0.031 0.000 2.487 142 c HN 0.699 nan 8.230 nan 0.000 0.610 143 L N 7.866 129.152 121.223 0.105 0.000 2.264 143 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 143 L C -0.406 176.454 176.870 -0.016 0.000 1.044 143 L CA 0.143 55.032 54.840 0.081 0.000 0.807 143 L CB 0.988 43.119 42.059 0.120 0.000 1.192 143 L HN 0.399 nan 8.230 nan 0.000 0.425 144 V N 5.570 125.483 119.914 -0.003 0.000 2.304 144 V HA 0.441 4.561 4.120 -0.000 0.000 0.269 144 V C 0.070 176.180 176.094 0.026 0.000 1.036 144 V CA -0.524 61.732 62.300 -0.073 0.000 0.840 144 V CB 0.667 32.423 31.823 -0.111 0.000 1.036 144 V HN 0.842 nan 8.190 nan 0.000 0.466 145 K N 3.616 123.977 120.400 -0.065 0.000 2.270 145 K HA 0.529 4.848 4.320 -0.000 0.000 0.255 145 K C -0.807 175.848 176.600 0.090 0.000 0.936 145 K CA -0.264 56.045 56.287 0.037 0.000 0.809 145 K CB 1.058 33.571 32.500 0.022 0.000 1.131 145 K HN 0.530 nan 8.250 nan 0.000 0.427 146 D N 2.577 123.066 120.400 0.148 0.000 4.621 146 D HA -0.222 4.418 4.640 -0.000 0.000 0.241 146 D C -1.387 175.018 176.300 0.175 0.000 1.065 146 D CA 1.735 55.801 54.000 0.109 0.000 1.247 146 D CB -0.797 40.060 40.800 0.095 0.000 0.793 146 D HN 0.580 nan 8.370 nan 0.000 0.391 147 Y N 0.134 120.467 120.300 0.055 0.000 2.750 147 Y HA 0.776 5.326 4.550 -0.000 0.000 0.335 147 Y C -1.810 174.239 175.900 0.249 0.000 1.252 147 Y CA -1.608 56.501 58.100 0.015 0.000 1.064 147 Y CB 1.312 39.658 38.460 -0.190 0.000 1.321 147 Y HN 0.227 nan 8.280 nan 0.000 0.451 148 F N 2.376 122.375 119.950 0.082 0.000 2.612 148 F HA 0.457 4.983 4.527 -0.000 0.000 0.306 148 F C -3.121 172.797 175.800 0.197 0.000 0.981 148 F CA -0.942 57.132 58.000 0.124 0.000 1.037 148 F CB 1.322 40.394 39.000 0.121 0.000 1.301 148 F HN 0.506 nan 8.300 nan 0.000 0.554 149 P HA 0.294 nan 4.420 nan 0.000 0.338 149 P C -1.042 176.076 177.300 -0.303 0.000 1.308 149 P CA -0.051 62.484 63.100 -0.941 0.000 0.753 149 P CB 1.216 32.335 31.700 -0.968 0.000 1.579 150 E N -0.467 119.459 120.200 -0.457 0.000 2.232 150 E HA 0.469 4.819 4.350 -0.000 0.000 0.265 150 E C -2.000 174.539 176.600 -0.102 0.000 1.001 150 E CA -1.673 54.595 56.400 -0.220 0.000 0.870 150 E CB 1.114 30.506 29.700 -0.514 0.000 1.175 150 E HN 0.410 nan 8.360 nan 0.000 0.407 151 P HA 0.414 nan 4.420 nan 0.000 0.320 151 P C -1.407 175.943 177.300 0.083 0.000 1.236 151 P CA -0.573 62.573 63.100 0.076 0.000 0.892 151 P CB 1.488 33.195 31.700 0.012 0.000 1.360 152 V N -0.095 119.825 119.914 0.009 0.000 2.769 152 V HA 0.586 4.706 4.120 -0.000 0.000 0.312 152 V C -0.094 175.966 176.094 -0.057 0.000 1.061 152 V CA -0.337 61.908 62.300 -0.092 0.000 0.931 152 V CB 1.913 33.530 31.823 -0.344 0.000 1.010 152 V HN 0.833 nan 8.190 nan 0.000 0.433 153 T N 1.464 115.981 114.554 -0.061 0.000 2.812 153 T HA 0.840 5.190 4.350 -0.000 0.000 0.282 153 T C -0.637 174.031 174.700 -0.053 0.000 0.990 153 T CA -0.595 61.481 62.100 -0.040 0.000 0.960 153 T CB 1.526 70.373 68.868 -0.034 0.000 0.948 153 T HN 0.340 nan 8.240 nan 0.000 0.438 163 S N -0.543 115.187 115.700 0.050 0.000 3.371 163 S HA -0.136 4.334 4.470 -0.000 0.000 0.353 163 S C 1.561 176.185 174.600 0.041 0.000 0.849 163 S CA 1.196 59.413 58.200 0.027 0.000 1.356 163 S CB -1.597 61.610 63.200 0.012 0.000 1.217 163 S HN 1.081 nan 8.310 nan 0.000 0.559 164 G N 3.337 112.166 108.800 0.048 0.000 3.403 164 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 164 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 164 G C 1.392 176.326 174.900 0.056 0.000 1.312 164 G CA 1.875 47.002 45.100 0.045 0.000 1.060 164 G HN 2.181 nan 8.290 nan 0.000 0.574 165 A N -0.251 122.603 122.820 0.058 0.000 1.954 165 A HA 0.135 4.455 4.320 -0.000 0.000 0.222 165 A C 1.525 179.145 177.584 0.061 0.000 1.199 165 A CA 2.335 54.406 52.037 0.056 0.000 0.657 165 A CB -0.263 18.774 19.000 0.063 0.000 0.823 165 A HN 1.765 nan 8.150 nan 0.000 0.463 166 L N -0.499 120.777 121.223 0.089 0.000 2.305 166 L HA 0.578 4.917 4.340 -0.000 0.000 0.284 166 L C 0.635 177.523 176.870 0.029 0.000 1.013 166 L CA 0.806 55.681 54.840 0.058 0.000 0.819 166 L CB 1.793 43.901 42.059 0.081 0.000 1.227 166 L HN 0.283 nan 8.230 nan 0.000 0.417 167 T N -0.625 113.912 114.554 -0.028 0.000 3.075 167 T HA 0.119 4.469 4.350 -0.000 0.000 0.251 167 T C 0.765 175.383 174.700 -0.137 0.000 0.979 167 T CA 0.547 62.605 62.100 -0.070 0.000 1.033 167 T CB -0.288 68.552 68.868 -0.046 0.000 1.104 167 T HN 0.599 nan 8.240 nan 0.000 0.473 168 S N 1.640 117.271 115.700 -0.115 0.000 2.670 168 S HA 0.451 4.921 4.470 -0.000 0.000 0.308 168 S C 0.846 175.322 174.600 -0.206 0.000 1.232 168 S CA 0.648 58.766 58.200 -0.137 0.000 1.126 168 S CB -1.277 61.866 63.200 -0.095 0.000 0.897 168 S HN 1.493 nan 8.310 nan 0.000 0.508 172 H N 1.445 120.410 119.070 -0.174 0.000 2.966 172 H HA 0.601 5.156 4.556 -0.000 0.000 0.347 172 H C -1.010 174.224 175.328 -0.156 0.000 1.048 172 H CA -0.320 55.595 56.048 -0.222 0.000 1.295 172 H CB 2.288 31.857 29.762 -0.322 0.000 1.744 172 H HN 0.686 nan 8.280 nan 0.000 0.513 173 T N 2.898 117.423 114.554 -0.048 0.000 2.824 173 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 173 T C 0.000 174.659 174.700 -0.069 0.000 0.993 173 T CA -0.676 61.454 62.100 0.050 0.000 0.967 173 T CB 1.011 69.951 68.868 0.118 0.000 0.960 173 T HN 0.116 nan 8.240 nan 0.000 0.441 174 F N 1.755 121.763 119.950 0.097 0.000 2.399 174 F HA 0.488 5.015 4.527 -0.000 0.000 0.328 174 F C -1.835 174.015 175.800 0.083 0.000 1.084 174 F CA -2.568 55.477 58.000 0.075 0.000 1.053 174 F CB -0.050 38.988 39.000 0.064 0.000 1.209 174 F HN 0.317 nan 8.300 nan 0.000 0.502 175 P HA -0.096 nan 4.420 nan 0.000 0.261 175 P C -0.670 176.767 177.300 0.228 0.000 1.140 175 P CA 0.246 63.466 63.100 0.201 0.000 0.757 175 P CB -0.038 31.772 31.700 0.182 0.000 0.735 176 A N 3.433 126.385 122.820 0.220 0.000 2.272 176 A HA 0.513 4.833 4.320 -0.000 0.000 0.275 176 A C -0.305 177.406 177.584 0.212 0.000 1.096 176 A CA -0.290 51.903 52.037 0.259 0.000 0.822 176 A CB 0.706 19.914 19.000 0.347 0.000 1.088 176 A HN 0.354 nan 8.150 nan 0.000 0.495 177 V N 1.182 121.191 119.914 0.159 0.000 2.531 177 V HA 0.270 4.390 4.120 -0.000 0.000 0.301 177 V C -0.628 175.401 176.094 -0.108 0.000 1.034 177 V CA -0.634 61.690 62.300 0.039 0.000 0.865 177 V CB 1.449 33.272 31.823 -0.000 0.000 0.995 177 V HN 0.773 nan 8.190 nan 0.000 0.424 178 L N 5.342 126.448 121.223 -0.195 0.000 2.433 178 L HA 0.279 4.619 4.340 -0.000 0.000 0.275 178 L C 0.407 177.115 176.870 -0.269 0.000 1.128 178 L CA 0.604 55.189 54.840 -0.425 0.000 0.875 178 L CB 0.425 42.272 42.059 -0.354 0.000 1.171 178 L HN 0.683 nan 8.230 nan 0.000 0.463 179 Q N 3.463 123.087 119.800 -0.292 0.000 2.288 179 Q HA 0.281 4.620 4.340 -0.000 0.000 0.258 179 Q C 0.751 176.657 176.000 -0.157 0.000 0.957 179 Q CA -0.173 55.525 55.803 -0.174 0.000 0.919 179 Q CB 0.902 29.556 28.738 -0.139 0.000 1.185 179 Q HN 0.911 nan 8.270 nan 0.000 0.408 183 G N 1.834 110.517 108.800 -0.196 0.000 2.906 183 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.196 183 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.196 183 G C -0.733 173.975 174.900 -0.320 0.000 2.215 183 G CA -0.329 44.607 45.100 -0.273 0.000 1.518 183 G HN 0.760 nan 8.290 nan 0.000 0.495 184 L N 2.925 124.015 121.223 -0.222 0.000 2.640 184 L HA 0.310 4.650 4.340 -0.000 0.000 0.280 184 L C 0.755 177.458 176.870 -0.278 0.000 1.229 184 L CA 0.108 54.870 54.840 -0.131 0.000 0.919 184 L CB -0.879 41.154 42.059 -0.043 0.000 1.168 184 L HN 0.355 nan 8.230 nan 0.000 0.496 185 Y N 1.653 121.771 120.300 -0.303 0.000 2.709 185 Y HA 0.235 4.785 4.550 -0.000 0.000 0.348 185 Y C 1.086 176.699 175.900 -0.479 0.000 1.267 185 Y CA 1.140 58.924 58.100 -0.526 0.000 1.486 185 Y CB 0.726 38.527 38.460 -1.099 0.000 1.356 185 Y HN 0.772 nan 8.280 nan 0.000 0.639 186 S N 1.674 117.317 115.700 -0.094 0.000 2.688 186 S HA 0.815 5.285 4.470 -0.000 0.000 0.275 186 S C -2.032 172.731 174.600 0.271 0.000 1.175 186 S CA -0.622 57.693 58.200 0.191 0.000 0.818 186 S CB 1.224 64.514 63.200 0.150 0.000 1.157 186 S HN 0.734 nan 8.310 nan 0.000 0.482 187 L N 0.049 121.438 121.223 0.276 0.000 2.892 187 L HA 0.888 5.228 4.340 -0.000 0.000 0.269 187 L C -1.605 175.362 176.870 0.162 0.000 1.058 187 L CA -0.313 54.664 54.840 0.228 0.000 0.923 187 L CB 0.891 43.138 42.059 0.313 0.000 1.518 187 L HN 0.639 nan 8.230 nan 0.000 0.402 188 S N 0.219 116.031 115.700 0.187 0.000 2.569 188 S HA 0.801 5.270 4.470 -0.000 0.000 0.280 188 S C -0.905 173.921 174.600 0.376 0.000 1.111 188 S CA -0.499 57.822 58.200 0.201 0.000 0.887 188 S CB 1.758 64.999 63.200 0.068 0.000 1.095 188 S HN 0.757 nan 8.310 nan 0.000 0.476 189 S N 1.440 117.344 115.700 0.339 0.000 2.475 189 S HA 0.761 5.231 4.470 -0.000 0.000 0.298 189 S C -0.552 174.289 174.600 0.401 0.000 1.119 189 S CA -0.569 57.890 58.200 0.430 0.000 1.085 189 S CB 0.650 64.167 63.200 0.529 0.000 1.028 189 S HN 0.524 nan 8.310 nan 0.000 0.489 190 V N 2.454 122.536 119.914 0.281 0.000 2.864 190 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 190 V C -0.533 175.443 176.094 -0.196 0.000 1.073 190 V CA -0.787 61.584 62.300 0.117 0.000 0.956 190 V CB 1.683 33.639 31.823 0.222 0.000 1.023 190 V HN 0.548 nan 8.190 nan 0.000 0.435 191 V N 1.316 121.010 119.914 -0.367 0.000 2.841 191 V HA 0.569 4.688 4.120 -0.000 0.000 0.310 191 V C -0.220 175.672 176.094 -0.336 0.000 1.090 191 V CA -0.255 61.717 62.300 -0.547 0.000 0.930 191 V CB 2.910 34.086 31.823 -1.079 0.000 1.014 191 V HN 1.074 nan 8.190 nan 0.000 0.425 192 T N 3.632 118.019 114.554 -0.279 0.000 2.853 192 T HA 0.512 4.862 4.350 -0.000 0.000 0.317 192 T C -0.470 174.107 174.700 -0.205 0.000 1.059 192 T CA -0.435 61.565 62.100 -0.168 0.000 0.954 192 T CB 0.656 69.470 68.868 -0.091 0.000 0.994 192 T HN 0.614 nan 8.240 nan 0.000 0.479 193 V N 1.733 121.535 119.914 -0.187 0.000 2.350 193 V HA 0.525 4.644 4.120 -0.000 0.000 0.285 193 V C -2.920 173.164 176.094 -0.015 0.000 1.014 193 V CA -3.278 58.940 62.300 -0.137 0.000 0.831 193 V CB 1.037 32.708 31.823 -0.253 0.000 1.000 193 V HN 0.400 nan 8.190 nan 0.000 0.433 194 P HA 0.120 nan 4.420 nan 0.000 0.265 194 P C 1.088 178.414 177.300 0.044 0.000 1.187 194 P CA 0.407 63.515 63.100 0.014 0.000 0.766 194 P CB 0.759 32.463 31.700 0.007 0.000 0.820 195 S N 1.203 116.926 115.700 0.037 0.000 2.355 195 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 195 S C 1.852 176.481 174.600 0.048 0.000 1.031 195 S CA 1.610 59.838 58.200 0.047 0.000 0.993 195 S CB -1.477 61.743 63.200 0.034 0.000 0.859 195 S HN 0.563 nan 8.310 nan 0.000 0.453 196 S N 3.290 119.011 115.700 0.035 0.000 2.409 196 S HA -0.276 4.194 4.470 -0.000 0.000 0.237 196 S C 2.178 176.798 174.600 0.034 0.000 1.060 196 S CA 1.732 59.949 58.200 0.028 0.000 1.052 196 S CB -1.381 61.832 63.200 0.022 0.000 0.871 196 S HN 0.826 nan 8.310 nan 0.000 0.465 197 S N 3.618 119.353 115.700 0.058 0.000 2.359 197 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 197 S C 0.939 175.562 174.600 0.038 0.000 1.035 197 S CA 0.616 58.862 58.200 0.076 0.000 1.018 197 S CB -1.377 61.919 63.200 0.160 0.000 0.876 197 S HN 0.610 nan 8.310 nan 0.000 0.448 198 L N 1.911 123.183 121.223 0.082 0.000 2.559 198 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 198 L C 1.708 178.556 176.870 -0.037 0.000 1.205 198 L CA 0.098 54.957 54.840 0.032 0.000 0.907 198 L CB -0.928 41.202 42.059 0.117 0.000 1.153 198 L HN 0.563 nan 8.230 nan 0.000 0.490 199 G N 1.894 110.626 108.800 -0.113 0.000 2.729 199 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.216 199 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.216 199 G C 0.461 175.318 174.900 -0.071 0.000 1.252 199 G CA 0.223 45.278 45.100 -0.076 0.000 0.751 199 G HN 0.933 nan 8.290 nan 0.000 0.527 206 Y N -0.712 119.674 120.300 0.143 0.000 2.605 206 Y HA 0.847 5.397 4.550 -0.000 0.000 0.343 206 Y C 0.173 176.198 175.900 0.208 0.000 1.036 206 Y CA -1.006 57.239 58.100 0.242 0.000 1.065 206 Y CB 2.145 40.826 38.460 0.369 0.000 1.288 206 Y HN 0.764 nan 8.280 nan 0.000 0.481 207 I N 0.271 121.075 120.570 0.391 0.000 2.769 207 I HA 0.606 4.775 4.170 -0.000 0.000 0.298 207 I C -0.782 175.054 176.117 -0.467 0.000 1.128 207 I CA -1.224 60.074 61.300 -0.003 0.000 1.031 207 I CB 1.337 39.335 38.000 -0.003 0.000 1.235 207 I HN 0.940 nan 8.210 nan 0.000 0.423 208 c N 1.419 119.550 118.600 -0.781 0.000 2.498 208 c HA 0.693 5.263 4.570 -0.000 0.000 0.316 208 c C -0.183 173.594 174.090 -0.521 0.000 1.209 208 c CA -0.901 54.763 56.329 -1.107 0.000 1.518 208 c CB 0.221 41.923 42.510 -1.346 0.000 2.147 208 c HN 0.978 nan 8.230 nan 0.000 0.483 209 N N 1.367 119.831 118.700 -0.393 0.000 3.091 209 N HA 0.374 5.114 4.740 -0.000 0.000 0.255 209 N C -0.795 174.599 175.510 -0.193 0.000 1.204 209 N CA -0.514 52.402 53.050 -0.222 0.000 0.990 209 N CB 1.047 39.451 38.487 -0.138 0.000 1.260 209 N HN 0.569 nan 8.380 nan 0.000 0.502 210 V N 2.067 121.857 119.914 -0.207 0.000 2.425 210 V HA -0.008 4.111 4.120 -0.000 0.000 0.276 210 V C 0.249 176.267 176.094 -0.127 0.000 1.017 210 V CA -0.028 62.169 62.300 -0.171 0.000 1.062 210 V CB -0.393 31.316 31.823 -0.189 0.000 0.997 210 V HN 0.642 nan 8.190 nan 0.000 0.476 211 N N 3.755 122.393 118.700 -0.104 0.000 2.518 211 N HA 0.187 4.927 4.740 -0.000 0.000 0.254 211 N C -0.739 174.743 175.510 -0.046 0.000 0.979 211 N CA -0.585 52.422 53.050 -0.073 0.000 0.930 211 N CB 0.822 39.267 38.487 -0.070 0.000 1.152 211 N HN 0.695 nan 8.380 nan 0.000 0.505 212 H N 2.830 121.817 119.070 -0.138 0.000 2.724 212 H HA 0.347 4.903 4.556 -0.000 0.000 0.278 212 H C 0.363 175.640 175.328 -0.085 0.000 1.159 212 H CA -0.182 55.784 56.048 -0.136 0.000 1.254 212 H CB 0.722 30.388 29.762 -0.161 0.000 1.412 212 H HN 0.506 nan 8.280 nan 0.000 0.488 213 K N 4.230 124.409 120.400 -0.368 0.000 2.432 213 K HA 0.031 4.350 4.320 -0.000 0.000 0.196 213 K C -1.160 175.215 176.600 -0.376 0.000 1.038 213 K CA 0.197 56.302 56.287 -0.303 0.000 0.986 213 K CB -0.163 32.232 32.500 -0.175 0.000 0.782 213 K HN 0.519 nan 8.250 nan 0.000 0.485 214 P HA -0.131 nan 4.420 nan 0.000 0.216 214 P C 1.478 178.600 177.300 -0.296 0.000 1.153 214 P CA 1.291 64.152 63.100 -0.399 0.000 0.844 214 P CB 0.112 31.574 31.700 -0.397 0.000 0.787 215 S N -1.642 113.794 115.700 -0.439 0.000 2.501 215 S HA -0.042 4.428 4.470 -0.000 0.000 0.220 215 S C 0.772 175.326 174.600 -0.076 0.000 0.997 215 S CA -0.038 58.130 58.200 -0.053 0.000 0.919 215 S CB -1.111 62.259 63.200 0.284 0.000 0.778 215 S HN 0.176 nan 8.310 nan 0.000 0.523 216 N N 0.232 118.824 118.700 -0.180 0.000 2.371 216 N HA -0.151 4.589 4.740 -0.000 0.000 0.286 216 N C -1.532 173.958 175.510 -0.034 0.000 1.438 216 N CA 1.109 54.098 53.050 -0.100 0.000 0.640 216 N CB -1.151 37.300 38.487 -0.061 0.000 0.914 216 N HN 0.488 nan 8.380 nan 0.000 0.495 217 T N 3.476 118.015 114.554 -0.025 0.000 3.128 217 T HA 0.222 4.572 4.350 -0.000 0.000 0.363 217 T C -0.990 173.705 174.700 -0.009 0.000 1.610 217 T CA -0.606 61.501 62.100 0.012 0.000 1.126 217 T CB 1.249 70.161 68.868 0.073 0.000 1.416 217 T HN 0.341 nan 8.240 nan 0.000 0.480 218 K N 2.623 123.007 120.400 -0.026 0.000 3.301 218 K HA 0.275 4.595 4.320 -0.000 0.000 0.170 218 K C -0.421 176.144 176.600 -0.059 0.000 1.061 218 K CA -0.284 55.975 56.287 -0.047 0.000 0.807 218 K CB 1.385 33.859 32.500 -0.042 0.000 0.889 218 K HN 0.439 nan 8.250 nan 0.000 0.564 219 V N 1.977 121.847 119.914 -0.073 0.000 2.493 219 V HA -0.072 4.048 4.120 -0.000 0.000 0.292 219 V C -0.048 175.981 176.094 -0.108 0.000 1.016 219 V CA 0.798 63.045 62.300 -0.088 0.000 1.097 219 V CB 0.464 32.220 31.823 -0.112 0.000 0.947 219 V HN 0.322 nan 8.190 nan 0.000 0.479 220 D N 5.169 125.514 120.400 -0.091 0.000 2.269 220 D HA 0.647 5.287 4.640 -0.000 0.000 0.244 220 D C -0.351 175.894 176.300 -0.091 0.000 0.992 220 D CA -0.382 53.555 54.000 -0.106 0.000 0.894 220 D CB 1.517 42.268 40.800 -0.081 0.000 1.248 220 D HN 0.490 nan 8.370 nan 0.000 0.468 221 K N 1.349 121.683 120.400 -0.110 0.000 2.580 221 K HA 0.146 4.466 4.320 -0.000 0.000 0.258 221 K C -0.680 175.885 176.600 -0.057 0.000 0.936 221 K CA -0.732 55.515 56.287 -0.067 0.000 0.852 221 K CB 1.648 34.117 32.500 -0.052 0.000 1.329 221 K HN 0.496 nan 8.250 nan 0.000 0.430 226 E N 4.004 124.271 120.200 0.111 0.000 2.437 226 E HA 0.752 5.102 4.350 -0.000 0.000 0.253 226 E C -2.805 173.844 176.600 0.081 0.000 0.905 226 E CA -1.974 54.475 56.400 0.080 0.000 0.871 226 E CB 1.025 30.746 29.700 0.035 0.000 1.649 226 E HN 0.505 nan 8.360 nan 0.000 0.422 227 P HA -0.047 nan 4.420 nan 0.000 0.302 227 P C -0.514 176.813 177.300 0.046 0.000 1.301 227 P CA 0.209 63.340 63.100 0.052 0.000 0.770 227 P CB 0.564 32.286 31.700 0.036 0.000 1.458 228 K N -1.763 118.659 120.400 0.036 0.000 1.761 228 K HA 0.221 4.541 4.320 -0.000 0.000 0.267 228 K C 0.371 176.985 176.600 0.022 0.000 0.747 228 K CA -0.408 55.897 56.287 0.030 0.000 0.496 228 K CB 0.441 32.961 32.500 0.033 0.000 2.314 228 K HN 0.334 nan 8.250 nan 0.000 0.786 229 S N 0.000 115.711 115.700 0.019 0.000 2.498 229 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 229 S CA 0.000 58.209 58.200 0.014 0.000 1.107 229 S CB 0.000 63.207 63.200 0.012 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517