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 1i3r_1_A DATA FIRST_RESID 1 DATA SEQUENCE IKEEHTIIQA QFYLLPDKRG EFMFDFDGDE IFHVDIEKSE TIWRLEEFAK DATA SEQUENCE FASFEAQGAL ANIAVNKANL DVMKERSNNT PDANVAPEVT VLSRSPVNLG DATA SEQUENCE EPNILIcFID KFSPPVVNVT WLRNGRPVTE GVSETVFLPR DDHLFRKFHY DATA SEQUENCE LTFLPSTDDF YDcEVDHWGL EEPLRKHWEF EE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.097 176.117 -0.034 0.000 1.063 1 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 1 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 2 K N 2.582 122.958 120.400 -0.039 0.000 2.569 2 K HA -0.025 4.300 4.320 0.007 0.000 0.280 2 K C 0.506 177.057 176.600 -0.082 0.000 0.984 2 K CA 0.434 56.696 56.287 -0.043 0.000 1.064 2 K CB 0.235 32.709 32.500 -0.043 0.000 0.866 2 K HN 0.051 nan 8.250 nan 0.000 0.492 3 E N 3.728 123.895 120.200 -0.054 0.000 1.909 3 E HA -0.094 4.261 4.350 0.007 0.000 0.253 3 E C -0.522 175.927 176.600 -0.251 0.000 1.268 3 E CA 0.448 56.794 56.400 -0.090 0.000 0.999 3 E CB -0.541 29.208 29.700 0.081 0.000 1.072 3 E HN 0.395 nan 8.360 nan 0.000 0.428 4 E N 3.123 123.042 120.200 -0.468 0.000 2.134 4 E HA 0.328 4.682 4.350 0.007 0.000 0.278 4 E C -0.026 176.142 176.600 -0.720 0.000 0.959 4 E CA -0.443 55.712 56.400 -0.408 0.000 0.783 4 E CB 1.399 30.955 29.700 -0.239 0.000 1.095 4 E HN 0.346 nan 8.360 nan 0.000 0.399 5 H N 0.692 119.701 119.070 -0.101 0.000 2.985 5 H HA 0.457 5.017 4.556 0.007 0.000 0.360 5 H C -0.678 174.518 175.328 -0.220 0.000 1.221 5 H CA -0.676 55.235 56.048 -0.228 0.000 1.121 5 H CB 2.402 32.013 29.762 -0.251 0.000 1.854 5 H HN 0.336 nan 8.280 nan 0.000 0.551 6 T N 2.038 116.474 114.554 -0.196 0.000 2.886 6 T HA 0.563 4.917 4.350 0.007 0.000 0.292 6 T C 0.093 174.688 174.700 -0.174 0.000 1.012 6 T CA -0.566 61.444 62.100 -0.149 0.000 0.982 6 T CB 1.256 70.043 68.868 -0.135 0.000 1.018 6 T HN 0.294 nan 8.240 nan 0.000 0.451 7 I N 3.388 123.926 120.570 -0.054 0.000 2.466 7 I HA 0.540 4.714 4.170 0.007 0.000 0.289 7 I C -0.918 175.141 176.117 -0.096 0.000 1.026 7 I CA -0.819 60.494 61.300 0.022 0.000 1.078 7 I CB 1.725 39.821 38.000 0.159 0.000 1.249 7 I HN 0.451 nan 8.210 nan 0.000 0.429 8 I N 5.419 125.876 120.570 -0.189 0.000 2.582 8 I HA 0.323 4.497 4.170 0.007 0.000 0.292 8 I C -0.575 175.164 176.117 -0.631 0.000 1.066 8 I CA -0.612 60.498 61.300 -0.316 0.000 1.053 8 I CB 2.278 40.150 38.000 -0.214 0.000 1.241 8 I HN 0.539 nan 8.210 nan 0.000 0.421 9 Q N 5.096 124.459 119.800 -0.727 0.000 2.347 9 Q HA 0.732 5.077 4.340 0.007 0.000 0.262 9 Q C -1.336 174.316 176.000 -0.579 0.000 0.980 9 Q CA -0.620 54.579 55.803 -1.006 0.000 0.867 9 Q CB 1.709 29.895 28.738 -0.921 0.000 1.242 9 Q HN 0.800 nan 8.270 nan 0.000 0.453 10 A N 4.816 127.317 122.820 -0.533 0.000 2.318 10 A HA 0.596 4.920 4.320 0.007 0.000 0.317 10 A C -1.197 176.263 177.584 -0.206 0.000 1.159 10 A CA -0.597 51.289 52.037 -0.251 0.000 0.799 10 A CB 1.256 20.191 19.000 -0.110 0.000 1.194 10 A HN 0.827 nan 8.150 nan 0.000 0.479 11 Q N 0.968 120.754 119.800 -0.024 0.000 2.418 11 Q HA 0.853 5.197 4.340 0.007 0.000 0.282 11 Q C -1.331 174.813 176.000 0.240 0.000 1.044 11 Q CA -0.786 55.047 55.803 0.051 0.000 0.813 11 Q CB 2.069 30.881 28.738 0.124 0.000 1.428 11 Q HN 1.282 nan 8.270 nan 0.000 0.402 12 F N -1.449 118.615 119.950 0.191 0.000 2.773 12 F HA 0.743 5.274 4.527 0.007 0.000 0.314 12 F C -2.429 173.505 175.800 0.223 0.000 1.160 12 F CA -1.224 56.890 58.000 0.189 0.000 0.920 12 F CB 1.248 40.353 39.000 0.174 0.000 1.323 12 F HN 0.647 nan 8.300 nan 0.000 0.457 13 Y N 2.246 122.807 120.300 0.435 0.000 2.433 13 Y HA 0.728 5.282 4.550 0.007 0.000 0.337 13 Y C -2.065 174.025 175.900 0.318 0.000 1.026 13 Y CA -1.232 57.041 58.100 0.288 0.000 1.037 13 Y CB 1.941 40.488 38.460 0.144 0.000 1.245 13 Y HN 0.961 nan 8.280 nan 0.000 0.443 14 L N 6.704 127.826 121.223 -0.167 0.000 2.365 14 L HA 0.746 5.091 4.340 0.007 0.000 0.273 14 L C -2.056 174.680 176.870 -0.224 0.000 1.000 14 L CA -0.381 54.387 54.840 -0.121 0.000 0.819 14 L CB 1.481 43.463 42.059 -0.128 0.000 1.284 14 L HN 0.718 nan 8.230 nan 0.000 0.418 15 L N 5.517 126.703 121.223 -0.062 0.000 2.319 15 L HA 0.633 4.977 4.340 0.007 0.000 0.267 15 L C -1.449 175.389 176.870 -0.054 0.000 1.011 15 L CA -1.492 53.331 54.840 -0.027 0.000 0.818 15 L CB 2.246 44.344 42.059 0.066 0.000 1.316 15 L HN 0.571 nan 8.230 nan 0.000 0.432 16 P HA 0.032 nan 4.420 nan 0.000 0.249 16 P C 0.093 177.378 177.300 -0.025 0.000 1.229 16 P CA 0.263 63.345 63.100 -0.030 0.000 0.788 16 P CB 0.258 31.931 31.700 -0.045 0.000 1.072 17 D N 1.289 121.662 120.400 -0.044 0.000 2.263 17 D HA -0.105 4.539 4.640 0.007 0.000 0.208 17 D C 0.585 176.847 176.300 -0.063 0.000 0.971 17 D CA 0.695 54.678 54.000 -0.029 0.000 0.867 17 D CB -0.421 40.368 40.800 -0.017 0.000 0.929 17 D HN 0.122 nan 8.370 nan 0.000 0.492 18 K N -0.180 120.129 120.400 -0.152 0.000 3.096 18 K HA -0.187 4.137 4.320 0.007 0.000 0.266 18 K C -0.691 175.737 176.600 -0.286 0.000 1.043 18 K CA 0.296 56.450 56.287 -0.221 0.000 0.758 18 K CB -0.670 31.854 32.500 0.040 0.000 1.260 18 K HN 0.189 nan 8.250 nan 0.000 0.481 19 R N 0.050 120.336 120.500 -0.358 0.000 2.474 19 R HA 0.551 4.895 4.340 0.007 0.000 0.295 19 R C 0.456 176.616 176.300 -0.233 0.000 0.980 19 R CA -0.251 55.753 56.100 -0.161 0.000 0.934 19 R CB 1.925 32.222 30.300 -0.005 0.000 1.101 19 R HN 0.268 nan 8.270 nan 0.000 0.469 20 G N 1.099 109.837 108.800 -0.104 0.000 2.638 20 G HA2 0.540 4.505 3.960 0.007 0.000 0.302 20 G HA3 0.540 4.505 3.960 0.007 0.000 0.302 20 G C -1.106 173.632 174.900 -0.270 0.000 1.365 20 G CA -0.396 44.617 45.100 -0.145 0.000 0.987 20 G HN 0.432 nan 8.290 nan 0.000 0.495 21 E N -0.086 119.728 120.200 -0.644 0.000 2.383 21 E HA 0.532 4.887 4.350 0.007 0.000 0.275 21 E C -2.013 174.506 176.600 -0.134 0.000 0.918 21 E CA -0.761 55.412 56.400 -0.379 0.000 0.764 21 E CB 3.260 32.692 29.700 -0.447 0.000 1.252 21 E HN 0.368 nan 8.360 nan 0.000 0.449 22 F N 3.226 123.134 119.950 -0.070 0.000 2.573 22 F HA 0.509 5.040 4.527 0.008 0.000 0.316 22 F C -1.519 174.291 175.800 0.016 0.000 1.148 22 F CA -0.646 57.355 58.000 0.003 0.000 0.940 22 F CB 1.160 40.209 39.000 0.082 0.000 1.214 22 F HN 0.512 nan 8.300 nan 0.000 0.448 23 M N 4.443 123.815 119.600 -0.380 0.000 2.622 23 M HA 0.667 5.151 4.480 0.007 0.000 0.276 23 M C -2.368 173.594 176.300 -0.562 0.000 1.265 23 M CA -0.611 54.481 55.300 -0.346 0.000 0.850 23 M CB 1.907 34.442 32.600 -0.108 0.000 1.720 23 M HN 0.327 nan 8.290 nan 0.000 0.465 24 F N 0.815 120.256 119.950 -0.848 0.000 2.508 24 F HA 0.702 5.233 4.527 0.007 0.000 0.325 24 F C -0.683 174.932 175.800 -0.308 0.000 1.090 24 F CA -0.234 57.394 58.000 -0.621 0.000 0.945 24 F CB 1.592 40.131 39.000 -0.768 0.000 1.156 24 F HN 0.739 nan 8.300 nan 0.000 0.463 25 D N 3.159 123.514 120.400 -0.074 0.000 2.646 25 D HA 0.247 4.891 4.640 0.007 0.000 0.245 25 D C -1.856 174.523 176.300 0.130 0.000 1.099 25 D CA -0.251 53.768 54.000 0.030 0.000 0.849 25 D CB 1.856 42.636 40.800 -0.033 0.000 1.448 25 D HN 0.339 nan 8.370 nan 0.000 0.489 26 F N 3.256 123.218 119.950 0.019 0.000 2.460 26 F HA 0.235 4.766 4.527 0.006 0.000 0.341 26 F C -0.080 175.741 175.800 0.034 0.000 1.130 26 F CA -0.624 57.387 58.000 0.019 0.000 0.962 26 F CB 0.793 39.788 39.000 -0.007 0.000 1.171 26 F HN 0.269 nan 8.300 nan 0.000 0.436 27 D N 4.386 124.554 120.400 -0.386 0.000 2.792 27 D HA -0.200 4.444 4.640 0.007 0.000 0.231 27 D C 1.221 177.493 176.300 -0.046 0.000 1.160 27 D CA 1.873 55.726 54.000 -0.245 0.000 0.697 27 D CB -1.190 39.442 40.800 -0.279 0.000 1.070 27 D HN 1.235 nan 8.370 nan 0.000 0.426 28 G N -1.192 107.606 108.800 -0.004 0.000 2.213 28 G HA2 -0.236 3.728 3.960 0.007 0.000 0.226 28 G HA3 -0.236 3.728 3.960 0.007 0.000 0.226 28 G C -0.216 174.746 174.900 0.105 0.000 0.992 28 G CA 0.196 45.325 45.100 0.049 0.000 0.632 28 G HN 0.430 nan 8.290 nan 0.000 0.511 29 D N 0.607 121.087 120.400 0.132 0.000 2.252 29 D HA 0.455 5.099 4.640 0.007 0.000 0.245 29 D C 0.133 176.544 176.300 0.185 0.000 1.009 29 D CA -0.382 53.715 54.000 0.162 0.000 0.870 29 D CB 1.721 42.629 40.800 0.180 0.000 1.251 29 D HN 0.500 nan 8.370 nan 0.000 0.460 30 E N 1.700 122.011 120.200 0.184 0.000 2.316 30 E HA 0.107 4.461 4.350 0.007 0.000 0.275 30 E C 0.347 177.107 176.600 0.265 0.000 1.029 30 E CA -0.300 56.206 56.400 0.177 0.000 0.871 30 E CB 0.770 30.574 29.700 0.174 0.000 1.022 30 E HN 0.405 nan 8.360 nan 0.000 0.418 31 I N 4.038 124.731 120.570 0.205 0.000 2.429 31 I HA 0.093 4.267 4.170 0.007 0.000 0.247 31 I C 0.512 176.919 176.117 0.483 0.000 1.099 31 I CA 0.535 62.022 61.300 0.311 0.000 1.422 31 I CB -0.026 38.098 38.000 0.206 0.000 1.112 31 I HN 0.558 nan 8.210 nan 0.000 0.430 32 F N -0.428 119.592 119.950 0.116 0.000 2.926 32 F HA 0.508 5.040 4.527 0.007 0.000 0.321 32 F C -1.013 174.790 175.800 0.006 0.000 1.168 32 F CA -1.158 56.782 58.000 -0.100 0.000 0.890 32 F CB 0.923 39.497 39.000 -0.711 0.000 1.357 32 F HN -0.020 nan 8.300 nan 0.000 0.468 33 H N -0.917 118.242 119.070 0.148 0.000 3.017 33 H HA 0.768 5.328 4.556 0.007 0.000 0.346 33 H C -2.290 173.202 175.328 0.273 0.000 1.286 33 H CA -1.108 55.014 56.048 0.123 0.000 1.120 33 H CB 1.431 31.235 29.762 0.072 0.000 1.860 33 H HN 0.723 nan 8.280 nan 0.000 0.542 34 V N 1.412 121.562 119.914 0.393 0.000 2.495 34 V HA 0.086 4.210 4.120 0.007 0.000 0.298 34 V C -0.212 176.057 176.094 0.291 0.000 1.031 34 V CA -0.564 61.889 62.300 0.255 0.000 0.871 34 V CB 1.360 33.336 31.823 0.256 0.000 0.988 34 V HN 0.828 nan 8.190 nan 0.000 0.432 35 D N 3.872 124.397 120.400 0.207 0.000 2.338 35 D HA 0.198 4.842 4.640 0.007 0.000 0.255 35 D C 1.118 177.499 176.300 0.134 0.000 1.237 35 D CA -0.338 53.782 54.000 0.198 0.000 0.883 35 D CB 0.760 41.652 40.800 0.154 0.000 1.087 35 D HN 0.322 nan 8.370 nan 0.000 0.485 36 I N 3.152 123.799 120.570 0.128 0.000 2.700 36 I HA -0.154 4.021 4.170 0.007 0.000 0.261 36 I C 1.505 177.674 176.117 0.087 0.000 1.219 36 I CA 1.204 62.564 61.300 0.101 0.000 1.463 36 I CB -0.800 37.261 38.000 0.101 0.000 1.092 36 I HN 0.598 nan 8.210 nan 0.000 0.452 37 E N 0.272 120.525 120.200 0.087 0.000 2.276 37 E HA -0.023 4.331 4.350 0.007 0.000 0.193 37 E C 1.819 178.457 176.600 0.063 0.000 0.983 37 E CA 0.273 56.718 56.400 0.074 0.000 0.861 37 E CB 0.163 29.908 29.700 0.075 0.000 0.817 37 E HN 0.380 nan 8.360 nan 0.000 0.485 38 K N 0.363 120.803 120.400 0.067 0.000 2.352 38 K HA 0.124 4.448 4.320 0.007 0.000 0.194 38 K C 0.468 177.093 176.600 0.042 0.000 1.038 38 K CA 0.300 56.619 56.287 0.054 0.000 1.023 38 K CB 0.638 33.174 32.500 0.060 0.000 0.840 38 K HN -0.059 nan 8.250 nan 0.000 0.519 39 S N 1.787 117.514 115.700 0.044 0.000 3.706 39 S HA -0.206 4.269 4.470 0.007 0.000 0.363 39 S C -0.606 174.005 174.600 0.018 0.000 0.999 39 S CA 0.809 59.025 58.200 0.026 0.000 1.143 39 S CB -1.213 61.994 63.200 0.012 0.000 0.902 39 S HN 0.516 nan 8.310 nan 0.000 0.476 40 E N 0.398 120.613 120.200 0.026 0.000 2.314 40 E HA 0.475 4.829 4.350 0.007 0.000 0.272 40 E C -0.728 175.858 176.600 -0.024 0.000 0.884 40 E CA -0.687 55.717 56.400 0.007 0.000 0.753 40 E CB 1.728 31.438 29.700 0.015 0.000 1.213 40 E HN 0.318 nan 8.360 nan 0.000 0.432 41 T N 4.602 119.118 114.554 -0.063 0.000 2.749 41 T HA 0.309 4.664 4.350 0.007 0.000 0.295 41 T C -0.068 174.455 174.700 -0.295 0.000 0.936 41 T CA -0.382 61.591 62.100 -0.212 0.000 1.060 41 T CB 0.018 68.693 68.868 -0.323 0.000 0.904 41 T HN 0.264 nan 8.240 nan 0.000 0.500 42 I N 3.524 123.856 120.570 -0.397 0.000 2.339 42 I HA 0.332 4.506 4.170 0.007 0.000 0.290 42 I C -0.482 175.469 176.117 -0.277 0.000 0.994 42 I CA -1.485 59.633 61.300 -0.303 0.000 1.191 42 I CB 0.973 38.719 38.000 -0.424 0.000 1.343 42 I HN 0.685 nan 8.210 nan 0.000 0.458 43 W N 5.194 126.544 121.300 0.083 0.000 2.365 43 W HA 0.406 5.070 4.660 0.007 0.000 0.316 43 W C 1.635 178.256 176.519 0.170 0.000 1.164 43 W CA -0.620 56.853 57.345 0.213 0.000 1.204 43 W CB 0.580 30.168 29.460 0.212 0.000 1.213 43 W HN 0.479 nan 8.180 nan 0.000 0.539 44 R N 1.710 122.489 120.500 0.464 0.000 2.127 44 R HA -0.002 4.342 4.340 0.007 0.000 0.238 44 R C -0.136 176.181 176.300 0.028 0.000 1.134 44 R CA 1.502 57.762 56.100 0.266 0.000 0.975 44 R CB -0.406 30.096 30.300 0.336 0.000 0.865 44 R HN 0.537 nan 8.270 nan 0.000 0.447 45 L N 0.041 121.150 121.223 -0.190 0.000 2.409 45 L HA 0.280 4.625 4.340 0.007 0.000 0.272 45 L C 0.899 177.607 176.870 -0.271 0.000 0.980 45 L CA -0.621 53.935 54.840 -0.472 0.000 0.826 45 L CB 2.016 43.408 42.059 -1.110 0.000 1.268 45 L HN 0.130 nan 8.230 nan 0.000 0.407 46 E N 2.252 122.372 120.200 -0.134 0.000 2.114 46 E HA -0.280 4.075 4.350 0.007 0.000 0.199 46 E C 1.545 178.081 176.600 -0.107 0.000 1.008 46 E CA 2.305 58.667 56.400 -0.062 0.000 0.810 46 E CB 0.265 29.931 29.700 -0.057 0.000 0.739 46 E HN 0.797 nan 8.360 nan 0.000 0.456 47 E N -0.248 119.875 120.200 -0.128 0.000 2.160 47 E HA -0.222 4.133 4.350 0.007 0.000 0.195 47 E C 1.855 178.532 176.600 0.129 0.000 0.991 47 E CA 0.958 57.348 56.400 -0.017 0.000 0.810 47 E CB -0.540 29.174 29.700 0.022 0.000 0.742 47 E HN 0.262 nan 8.360 nan 0.000 0.466 48 F N 2.167 122.086 119.950 -0.052 0.000 2.154 48 F HA -0.138 4.393 4.527 0.006 0.000 0.301 48 F C 2.751 178.210 175.800 -0.569 0.000 1.087 48 F CA 0.665 58.575 58.000 -0.149 0.000 1.274 48 F CB -1.296 37.700 39.000 -0.007 0.000 1.009 48 F HN 0.145 nan 8.300 nan 0.000 0.485 49 A N 0.598 123.011 122.820 -0.679 0.000 1.978 49 A HA -0.240 4.085 4.320 0.007 0.000 0.220 49 A C 2.170 179.435 177.584 -0.531 0.000 1.170 49 A CA 1.908 53.339 52.037 -1.010 0.000 0.636 49 A CB -0.821 17.754 19.000 -0.708 0.000 0.810 49 A HN 0.552 nan 8.150 nan 0.000 0.448 50 K N -2.027 118.150 120.400 -0.372 0.000 2.486 50 K HA 0.104 4.428 4.320 0.007 0.000 0.194 50 K C 0.647 176.883 176.600 -0.607 0.000 1.033 50 K CA 0.814 56.823 56.287 -0.464 0.000 1.004 50 K CB -0.212 31.974 32.500 -0.523 0.000 0.798 50 K HN 0.422 nan 8.250 nan 0.000 0.495 51 F N 1.131 120.938 119.950 -0.239 0.000 2.720 51 F HA 0.368 4.900 4.527 0.008 0.000 0.301 51 F C 0.865 176.550 175.800 -0.192 0.000 1.103 51 F CA -0.346 57.544 58.000 -0.184 0.000 1.291 51 F CB 0.923 39.828 39.000 -0.158 0.000 1.086 51 F HN 0.086 nan 8.300 nan 0.000 0.592 52 A N -0.520 122.214 122.820 -0.144 0.000 2.599 52 A HA 0.738 5.062 4.320 0.007 0.000 0.290 52 A C -0.895 176.654 177.584 -0.059 0.000 1.101 52 A CA -0.241 51.750 52.037 -0.077 0.000 0.674 52 A CB 0.891 19.906 19.000 0.025 0.000 1.277 52 A HN 0.026 nan 8.150 nan 0.000 0.419 53 S N -0.621 115.164 115.700 0.141 0.000 2.564 53 S HA 0.849 5.323 4.470 0.007 0.000 0.274 53 S C -1.262 173.473 174.600 0.224 0.000 1.124 53 S CA -0.539 57.798 58.200 0.230 0.000 0.869 53 S CB 1.644 64.887 63.200 0.072 0.000 1.105 53 S HN 1.891 nan 8.310 nan 0.000 0.472 54 F N 0.868 120.788 119.950 -0.049 0.000 2.607 54 F HA 0.475 5.007 4.527 0.008 0.000 0.322 54 F C -1.001 174.682 175.800 -0.194 0.000 1.176 54 F CA -0.539 57.318 58.000 -0.239 0.000 0.977 54 F CB 1.639 40.234 39.000 -0.675 0.000 1.242 54 F HN 0.745 nan 8.300 nan 0.000 0.465 55 E N 4.826 124.497 120.200 -0.880 0.000 2.220 55 E HA 0.345 4.700 4.350 0.007 0.000 0.272 55 E C 0.919 177.087 176.600 -0.720 0.000 1.099 55 E CA 0.466 56.493 56.400 -0.623 0.000 0.907 55 E CB 1.270 30.687 29.700 -0.472 0.000 1.022 55 E HN 0.723 nan 8.360 nan 0.000 0.428 56 A N 4.244 126.894 122.820 -0.285 0.000 1.948 56 A HA -0.286 4.038 4.320 0.007 0.000 0.220 56 A C 1.792 179.297 177.584 -0.132 0.000 1.177 56 A CA 1.314 53.296 52.037 -0.092 0.000 0.636 56 A CB -0.219 18.763 19.000 -0.030 0.000 0.815 56 A HN 0.570 nan 8.150 nan 0.000 0.449 57 Q N -0.661 119.036 119.800 -0.172 0.000 2.234 57 Q HA -0.161 4.183 4.340 0.007 0.000 0.206 57 Q C 2.117 178.023 176.000 -0.157 0.000 0.980 57 Q CA 1.480 57.202 55.803 -0.135 0.000 0.869 57 Q CB -0.878 27.788 28.738 -0.120 0.000 0.912 57 Q HN 0.706 nan 8.270 nan 0.000 0.436 58 G N 0.497 109.144 108.800 -0.255 0.000 2.422 58 G HA2 -0.101 3.863 3.960 0.007 0.000 0.218 58 G HA3 -0.101 3.863 3.960 0.007 0.000 0.218 58 G C 1.515 176.313 174.900 -0.171 0.000 1.140 58 G CA 0.914 45.897 45.100 -0.195 0.000 0.775 58 G HN 0.453 nan 8.290 nan 0.000 0.545 59 A N 0.470 123.134 122.820 -0.259 0.000 1.930 59 A HA 0.258 4.582 4.320 0.007 0.000 0.215 59 A C 2.363 179.809 177.584 -0.230 0.000 1.176 59 A CA 0.729 52.395 52.037 -0.618 0.000 0.632 59 A CB -0.268 18.317 19.000 -0.692 0.000 0.819 59 A HN 0.316 nan 8.150 nan 0.000 0.445 60 L N -0.681 120.476 121.223 -0.109 0.000 2.093 60 L HA -0.165 4.180 4.340 0.007 0.000 0.208 60 L C 3.027 179.883 176.870 -0.023 0.000 1.085 60 L CA 1.033 55.853 54.840 -0.033 0.000 0.755 60 L CB -0.615 41.432 42.059 -0.020 0.000 0.904 60 L HN 0.436 nan 8.230 nan 0.000 0.435 61 A N 0.332 123.128 122.820 -0.041 0.000 1.930 61 A HA -0.201 4.124 4.320 0.007 0.000 0.217 61 A C 2.005 179.595 177.584 0.010 0.000 1.175 61 A CA 1.954 53.980 52.037 -0.018 0.000 0.627 61 A CB -0.555 18.431 19.000 -0.023 0.000 0.815 61 A HN 0.395 nan 8.150 nan 0.000 0.443 62 N N -0.006 118.706 118.700 0.019 0.000 2.142 62 N HA -0.077 4.668 4.740 0.007 0.000 0.186 62 N C 1.476 177.053 175.510 0.111 0.000 1.023 62 N CA 1.313 54.421 53.050 0.097 0.000 0.852 62 N CB -0.213 38.389 38.487 0.192 0.000 0.998 62 N HN 0.339 nan 8.380 nan 0.000 0.424 63 I N 1.016 121.646 120.570 0.100 0.000 2.208 63 I HA -0.187 3.988 4.170 0.007 0.000 0.245 63 I C 2.177 178.312 176.117 0.029 0.000 1.097 63 I CA 0.848 62.215 61.300 0.111 0.000 1.363 63 I CB -1.600 36.474 38.000 0.123 0.000 1.051 63 I HN 0.082 nan 8.210 nan 0.000 0.413 64 A N 0.536 123.356 122.820 -0.001 0.000 1.940 64 A HA -0.155 4.169 4.320 0.007 0.000 0.219 64 A C 2.556 180.104 177.584 -0.060 0.000 1.176 64 A CA 1.899 53.903 52.037 -0.054 0.000 0.631 64 A CB -0.924 18.058 19.000 -0.031 0.000 0.814 64 A HN 0.263 nan 8.150 nan 0.000 0.446 65 V N 0.607 120.515 119.914 -0.009 0.000 2.358 65 V HA -0.287 3.838 4.120 0.007 0.000 0.246 65 V C 2.100 178.195 176.094 0.002 0.000 1.047 65 V CA 2.266 64.568 62.300 0.003 0.000 1.035 65 V CB -1.176 30.669 31.823 0.037 0.000 0.658 65 V HN 0.665 nan 8.190 nan 0.000 0.452 66 N N -0.173 118.546 118.700 0.031 0.000 2.223 66 N HA -0.199 4.545 4.740 0.007 0.000 0.185 66 N C 1.890 177.388 175.510 -0.020 0.000 1.016 66 N CA 1.068 54.157 53.050 0.064 0.000 0.863 66 N CB -0.151 38.431 38.487 0.159 0.000 0.983 66 N HN 0.450 nan 8.380 nan 0.000 0.429 67 K N 0.890 121.164 120.400 -0.209 0.000 2.057 67 K HA -0.034 4.290 4.320 0.007 0.000 0.206 67 K C 2.022 178.469 176.600 -0.256 0.000 1.050 67 K CA 1.147 57.108 56.287 -0.543 0.000 0.935 67 K CB -0.031 32.000 32.500 -0.781 0.000 0.715 67 K HN 0.134 nan 8.250 nan 0.000 0.439 68 A N 1.360 124.093 122.820 -0.144 0.000 1.897 68 A HA -0.128 4.196 4.320 0.007 0.000 0.215 68 A C 1.731 179.295 177.584 -0.034 0.000 1.181 68 A CA 1.429 53.420 52.037 -0.076 0.000 0.620 68 A CB -0.535 18.435 19.000 -0.050 0.000 0.821 68 A HN 0.329 nan 8.150 nan 0.000 0.443 69 N N -0.032 118.659 118.700 -0.015 0.000 2.223 69 N HA -0.142 4.603 4.740 0.007 0.000 0.185 69 N C 1.540 177.066 175.510 0.027 0.000 1.016 69 N CA 1.353 54.412 53.050 0.014 0.000 0.863 69 N CB -0.548 37.959 38.487 0.032 0.000 0.983 69 N HN 0.439 nan 8.380 nan 0.000 0.429 70 L N 1.650 122.895 121.223 0.036 0.000 2.017 70 L HA -0.135 4.209 4.340 0.007 0.000 0.208 70 L C 1.451 178.351 176.870 0.049 0.000 1.073 70 L CA 1.875 56.758 54.840 0.072 0.000 0.745 70 L CB -0.720 41.426 42.059 0.145 0.000 0.894 70 L HN 0.030 nan 8.230 nan 0.000 0.432 71 D N -0.715 119.700 120.400 0.026 0.000 2.123 71 D HA -0.172 4.472 4.640 0.007 0.000 0.196 71 D C 2.321 178.631 176.300 0.016 0.000 0.992 71 D CA 1.737 55.749 54.000 0.021 0.000 0.833 71 D CB -0.246 40.558 40.800 0.006 0.000 0.954 71 D HN 0.311 nan 8.370 nan 0.000 0.455 72 V N 1.441 121.362 119.914 0.012 0.000 2.332 72 V HA -0.249 3.875 4.120 0.007 0.000 0.248 72 V C 2.448 178.550 176.094 0.014 0.000 1.055 72 V CA 1.221 63.527 62.300 0.010 0.000 1.038 72 V CB -0.311 31.517 31.823 0.009 0.000 0.651 72 V HN 0.206 nan 8.190 nan 0.000 0.450 73 M N -0.603 119.010 119.600 0.021 0.000 2.229 73 M HA -0.106 4.378 4.480 0.007 0.000 0.264 73 M C 2.066 178.376 176.300 0.017 0.000 1.063 73 M CA 1.479 56.791 55.300 0.021 0.000 1.114 73 M CB -1.112 31.506 32.600 0.030 0.000 1.387 73 M HN 0.350 nan 8.290 nan 0.000 0.420 74 K N -0.104 120.308 120.400 0.021 0.000 2.025 74 K HA -0.132 4.192 4.320 0.007 0.000 0.207 74 K C 1.988 178.593 176.600 0.007 0.000 1.049 74 K CA 0.915 57.211 56.287 0.015 0.000 0.933 74 K CB -0.071 32.441 32.500 0.020 0.000 0.714 74 K HN 0.299 nan 8.250 nan 0.000 0.438 75 E N 0.823 121.027 120.200 0.008 0.000 2.031 75 E HA -0.203 4.152 4.350 0.007 0.000 0.193 75 E C 2.067 178.669 176.600 0.002 0.000 0.994 75 E CA 0.963 57.365 56.400 0.004 0.000 0.800 75 E CB -0.192 29.510 29.700 0.004 0.000 0.752 75 E HN 0.222 nan 8.360 nan 0.000 0.447 76 R N 0.959 121.461 120.500 0.003 0.000 2.185 76 R HA -0.128 4.217 4.340 0.007 0.000 0.247 76 R C 1.784 178.083 176.300 -0.001 0.000 1.159 76 R CA 1.726 57.827 56.100 0.002 0.000 0.988 76 R CB -0.021 30.281 30.300 0.004 0.000 0.871 76 R HN 0.121 nan 8.270 nan 0.000 0.458 77 S N -0.891 114.808 115.700 -0.001 0.000 2.593 77 S HA 0.073 4.548 4.470 0.007 0.000 0.236 77 S C 0.190 174.786 174.600 -0.007 0.000 0.991 77 S CA 0.019 58.216 58.200 -0.005 0.000 0.963 77 S CB 0.226 63.422 63.200 -0.006 0.000 0.865 77 S HN 0.484 nan 8.310 nan 0.000 0.488 78 N N 3.357 122.054 118.700 -0.005 0.000 2.727 78 N HA -0.242 4.502 4.740 0.007 0.000 0.249 78 N C -0.566 174.938 175.510 -0.009 0.000 1.048 78 N CA 0.978 54.024 53.050 -0.006 0.000 0.714 78 N CB -2.294 36.188 38.487 -0.008 0.000 0.959 78 N HN 0.607 nan 8.380 nan 0.000 0.544 79 N N -2.399 116.297 118.700 -0.007 0.000 2.708 79 N HA -0.195 4.550 4.740 0.007 0.000 0.249 79 N C -0.892 174.608 175.510 -0.016 0.000 1.097 79 N CA 1.592 54.636 53.050 -0.010 0.000 0.710 79 N CB -1.927 36.553 38.487 -0.011 0.000 1.032 79 N HN 0.529 nan 8.380 nan 0.000 0.551 80 T N 2.084 116.628 114.554 -0.016 0.000 2.884 80 T HA 0.428 4.782 4.350 0.007 0.000 0.298 80 T C -1.254 173.432 174.700 -0.023 0.000 0.998 80 T CA -0.625 61.463 62.100 -0.020 0.000 1.124 80 T CB 1.906 70.763 68.868 -0.018 0.000 0.931 80 T HN 0.150 nan 8.240 nan 0.000 0.531 81 P HA 0.594 nan 4.420 nan 0.000 0.292 81 P C -1.260 176.023 177.300 -0.029 0.000 1.308 81 P CA -0.764 62.316 63.100 -0.033 0.000 0.933 81 P CB 1.672 33.343 31.700 -0.047 0.000 1.217 82 D N -0.431 119.954 120.400 -0.025 0.000 2.326 82 D HA 0.479 5.123 4.640 0.007 0.000 0.248 82 D C 0.076 176.372 176.300 -0.007 0.000 1.001 82 D CA -0.300 53.690 54.000 -0.018 0.000 0.961 82 D CB 2.020 42.808 40.800 -0.020 0.000 1.183 82 D HN 0.466 nan 8.370 nan 0.000 0.502 83 A N 1.138 123.962 122.820 0.006 0.000 2.429 83 A HA 0.125 4.449 4.320 0.007 0.000 0.242 83 A C 0.375 177.994 177.584 0.058 0.000 1.088 83 A CA -0.170 51.882 52.037 0.024 0.000 0.784 83 A CB 0.089 19.107 19.000 0.030 0.000 1.038 83 A HN 0.502 nan 8.150 nan 0.000 0.501 84 N N -0.002 118.750 118.700 0.088 0.000 2.455 84 N HA 0.341 5.085 4.740 0.007 0.000 0.280 84 N C -1.180 174.447 175.510 0.195 0.000 1.055 84 N CA -0.203 52.951 53.050 0.173 0.000 0.961 84 N CB 1.613 40.219 38.487 0.198 0.000 1.121 84 N HN 0.311 nan 8.380 nan 0.000 0.476 85 V N 2.164 122.207 119.914 0.215 0.000 2.333 85 V HA 0.290 4.415 4.120 0.007 0.000 0.274 85 V C 0.676 176.811 176.094 0.069 0.000 1.028 85 V CA -0.858 61.520 62.300 0.129 0.000 0.851 85 V CB 0.776 32.657 31.823 0.095 0.000 1.000 85 V HN 0.709 nan 8.190 nan 0.000 0.456 86 A N 9.026 131.876 122.820 0.050 0.000 2.425 86 A HA 0.583 4.908 4.320 0.007 0.000 0.242 86 A C -1.949 175.554 177.584 -0.135 0.000 1.077 86 A CA -0.799 51.207 52.037 -0.052 0.000 0.781 86 A CB -0.029 18.975 19.000 0.007 0.000 1.020 86 A HN 0.657 nan 8.150 nan 0.000 0.494 87 P HA 0.277 nan 4.420 nan 0.000 0.281 87 P C -0.885 176.306 177.300 -0.181 0.000 1.264 87 P CA -0.449 62.525 63.100 -0.211 0.000 0.824 87 P CB 1.106 32.495 31.700 -0.518 0.000 1.092 88 E N 0.667 120.760 120.200 -0.179 0.000 2.175 88 E HA 0.429 4.783 4.350 0.007 0.000 0.278 88 E C -1.347 175.109 176.600 -0.241 0.000 0.969 88 E CA -0.857 55.441 56.400 -0.169 0.000 0.796 88 E CB 1.163 30.779 29.700 -0.141 0.000 1.104 88 E HN 0.107 nan 8.360 nan 0.000 0.395 89 V N 3.653 123.458 119.914 -0.182 0.000 2.604 89 V HA 0.471 4.595 4.120 0.007 0.000 0.305 89 V C -0.487 175.557 176.094 -0.083 0.000 1.043 89 V CA -0.591 61.597 62.300 -0.187 0.000 0.888 89 V CB 2.132 33.839 31.823 -0.193 0.000 0.995 89 V HN 0.805 nan 8.190 nan 0.000 0.429 90 T N 3.384 117.916 114.554 -0.036 0.000 2.921 90 T HA 0.570 4.924 4.350 0.007 0.000 0.297 90 T C -0.811 173.955 174.700 0.109 0.000 1.013 90 T CA -0.435 61.712 62.100 0.078 0.000 0.990 90 T CB 1.846 70.816 68.868 0.170 0.000 1.023 90 T HN 0.324 nan 8.240 nan 0.000 0.447 91 V N 5.282 125.279 119.914 0.139 0.000 2.459 91 V HA 0.820 4.944 4.120 0.007 0.000 0.295 91 V C -0.232 175.986 176.094 0.207 0.000 1.029 91 V CA -0.665 61.734 62.300 0.164 0.000 0.874 91 V CB 1.208 33.150 31.823 0.198 0.000 0.985 91 V HN 0.831 nan 8.190 nan 0.000 0.438 92 L N 2.610 123.901 121.223 0.113 0.000 2.720 92 L HA 0.878 5.222 4.340 0.007 0.000 0.261 92 L C -0.352 176.463 176.870 -0.093 0.000 1.046 92 L CA -0.723 54.172 54.840 0.091 0.000 0.886 92 L CB 2.309 44.465 42.059 0.162 0.000 1.493 92 L HN 0.561 nan 8.230 nan 0.000 0.407 93 S N -0.323 115.344 115.700 -0.055 0.000 2.585 93 S HA 0.416 4.890 4.470 0.007 0.000 0.277 93 S C 0.707 175.332 174.600 0.041 0.000 1.241 93 S CA -0.354 57.798 58.200 -0.079 0.000 1.041 93 S CB 1.870 65.093 63.200 0.038 0.000 0.987 93 S HN 0.950 nan 8.310 nan 0.000 0.512 94 R N 1.404 121.930 120.500 0.044 0.000 2.096 94 R HA -0.057 4.287 4.340 0.007 0.000 0.235 94 R C 0.655 176.980 176.300 0.042 0.000 1.127 94 R CA 1.558 57.687 56.100 0.050 0.000 0.968 94 R CB -0.230 30.085 30.300 0.024 0.000 0.861 94 R HN 0.873 nan 8.270 nan 0.000 0.440 95 S N -1.183 114.545 115.700 0.046 0.000 2.651 95 S HA 0.514 4.988 4.470 0.007 0.000 0.279 95 S C -2.932 171.718 174.600 0.082 0.000 1.148 95 S CA -1.728 56.500 58.200 0.048 0.000 0.837 95 S CB 2.103 65.311 63.200 0.014 0.000 1.138 95 S HN -0.094 nan 8.310 nan 0.000 0.478 96 P HA 0.140 nan 4.420 nan 0.000 0.261 96 P C -0.856 176.522 177.300 0.130 0.000 1.173 96 P CA -0.050 63.124 63.100 0.124 0.000 0.760 96 P CB 0.249 32.005 31.700 0.093 0.000 0.783 97 V N 5.280 125.330 119.914 0.226 0.000 2.546 97 V HA 0.260 4.384 4.120 0.007 0.000 0.284 97 V C 0.391 176.579 176.094 0.157 0.000 1.050 97 V CA -0.018 62.408 62.300 0.211 0.000 0.981 97 V CB 0.851 32.941 31.823 0.445 0.000 0.990 97 V HN 0.555 nan 8.190 nan 0.000 0.474 98 N N 3.683 122.363 118.700 -0.033 0.000 2.310 98 N HA 0.435 5.179 4.740 0.007 0.000 0.292 98 N C -0.837 174.536 175.510 -0.228 0.000 1.049 98 N CA -0.619 52.388 53.050 -0.070 0.000 0.849 98 N CB 2.487 40.955 38.487 -0.032 0.000 1.532 98 N HN 0.483 nan 8.380 nan 0.000 0.479 99 L N 1.140 122.191 121.223 -0.287 0.000 2.601 99 L HA 0.019 4.364 4.340 0.007 0.000 0.277 99 L C 1.587 178.352 176.870 -0.176 0.000 1.219 99 L CA 0.771 55.435 54.840 -0.293 0.000 0.915 99 L CB -0.136 41.812 42.059 -0.185 0.000 1.160 99 L HN 0.965 nan 8.230 nan 0.000 0.494 100 G N 2.252 110.944 108.800 -0.180 0.000 2.162 100 G HA2 -0.299 3.665 3.960 0.007 0.000 0.260 100 G HA3 -0.299 3.665 3.960 0.007 0.000 0.260 100 G C 0.159 174.971 174.900 -0.147 0.000 0.976 100 G CA 0.339 45.358 45.100 -0.135 0.000 0.655 100 G HN 0.702 nan 8.290 nan 0.000 0.533 101 E N 1.111 121.198 120.200 -0.188 0.000 2.129 101 E HA 0.516 4.870 4.350 0.007 0.000 0.268 101 E C -2.459 173.983 176.600 -0.263 0.000 0.900 101 E CA -2.496 53.796 56.400 -0.180 0.000 0.755 101 E CB 1.506 31.121 29.700 -0.142 0.000 1.117 101 E HN 0.097 nan 8.360 nan 0.000 0.410 102 P HA -0.037 nan 4.420 nan 0.000 0.263 102 P C -0.809 176.288 177.300 -0.338 0.000 1.175 102 P CA 0.345 63.270 63.100 -0.291 0.000 0.761 102 P CB 0.488 32.077 31.700 -0.187 0.000 0.794 103 N N 1.987 120.391 118.700 -0.493 0.000 3.418 103 N HA 0.559 5.304 4.740 0.007 0.000 0.316 103 N C -1.529 173.893 175.510 -0.147 0.000 1.601 103 N CA -0.468 52.353 53.050 -0.380 0.000 0.805 103 N CB 1.289 39.457 38.487 -0.531 0.000 1.873 103 N HN 0.130 nan 8.380 nan 0.000 0.615 104 I N 1.371 122.017 120.570 0.127 0.000 2.692 104 I HA 0.350 4.525 4.170 0.007 0.000 0.293 104 I C -0.813 175.321 176.117 0.029 0.000 1.200 104 I CA -0.536 60.846 61.300 0.137 0.000 1.036 104 I CB 2.726 40.730 38.000 0.006 0.000 1.258 104 I HN 0.264 nan 8.210 nan 0.000 0.421 105 L N 6.210 127.243 121.223 -0.316 0.000 2.275 105 L HA 0.556 4.900 4.340 0.007 0.000 0.288 105 L C -0.603 176.252 176.870 -0.025 0.000 1.046 105 L CA -0.593 53.930 54.840 -0.528 0.000 0.805 105 L CB 1.479 42.860 42.059 -1.130 0.000 1.193 105 L HN 0.430 nan 8.230 nan 0.000 0.426 106 I N 3.074 123.723 120.570 0.132 0.000 2.339 106 I HA 0.182 4.357 4.170 0.007 0.000 0.290 106 I C -0.310 175.989 176.117 0.303 0.000 0.994 106 I CA -0.308 61.171 61.300 0.298 0.000 1.191 106 I CB 1.749 39.922 38.000 0.289 0.000 1.343 106 I HN 0.543 nan 8.210 nan 0.000 0.458 107 c N 7.997 126.754 118.600 0.263 0.000 2.225 107 c HA 0.397 4.971 4.570 0.007 0.000 0.323 107 c C -0.211 173.900 174.090 0.035 0.000 1.164 107 c CA -0.598 55.731 56.329 -0.001 0.000 1.565 107 c CB -0.731 41.502 42.510 -0.463 0.000 2.124 107 c HN 0.587 nan 8.230 nan 0.000 0.461 108 F N 7.738 127.612 119.950 -0.126 0.000 2.390 108 F HA 0.615 5.147 4.527 0.009 0.000 0.361 108 F C -0.194 175.453 175.800 -0.255 0.000 1.124 108 F CA -1.336 56.498 58.000 -0.277 0.000 1.149 108 F CB 0.404 39.278 39.000 -0.209 0.000 1.160 108 F HN 0.469 nan 8.300 nan 0.000 0.501 109 I N 5.939 126.145 120.570 -0.607 0.000 2.307 109 I HA 0.268 4.443 4.170 0.007 0.000 0.289 109 I C -0.636 175.122 176.117 -0.597 0.000 1.021 109 I CA -0.423 60.536 61.300 -0.568 0.000 1.224 109 I CB 1.123 38.850 38.000 -0.455 0.000 1.376 109 I HN 0.450 nan 8.210 nan 0.000 0.470 110 D N 5.217 125.250 120.400 -0.612 0.000 2.419 110 D HA 0.387 5.031 4.640 0.007 0.000 0.234 110 D C -0.757 175.502 176.300 -0.069 0.000 1.014 110 D CA -0.600 53.133 54.000 -0.444 0.000 0.919 110 D CB 1.330 41.624 40.800 -0.843 0.000 1.366 110 D HN 0.353 nan 8.370 nan 0.000 0.490 111 K N 0.990 121.331 120.400 -0.099 0.000 3.653 111 K HA -0.185 4.139 4.320 0.007 0.000 0.275 111 K C -0.914 175.664 176.600 -0.036 0.000 0.962 111 K CA 0.625 56.839 56.287 -0.121 0.000 0.773 111 K CB -1.812 30.623 32.500 -0.108 0.000 1.463 111 K HN 0.382 nan 8.250 nan 0.000 0.450 112 F N -2.569 117.288 119.950 -0.154 0.000 2.629 112 F HA 0.836 5.367 4.527 0.007 0.000 0.316 112 F C -0.354 175.435 175.800 -0.018 0.000 1.081 112 F CA -1.230 56.650 58.000 -0.200 0.000 0.954 112 F CB 2.295 41.023 39.000 -0.453 0.000 1.337 112 F HN -0.086 nan 8.300 nan 0.000 0.474 113 S N 1.403 117.184 115.700 0.135 0.000 2.580 113 S HA 0.563 5.037 4.470 0.007 0.000 0.281 113 S C -3.150 171.668 174.600 0.363 0.000 1.129 113 S CA -1.024 57.296 58.200 0.199 0.000 0.862 113 S CB 1.824 65.129 63.200 0.174 0.000 1.090 113 S HN 0.673 nan 8.310 nan 0.000 0.451 114 P HA 0.268 nan 4.420 nan 0.000 0.272 114 P C -2.755 174.485 177.300 -0.099 0.000 1.254 114 P CA -1.156 61.947 63.100 0.004 0.000 0.795 114 P CB -0.470 31.199 31.700 -0.050 0.000 1.022 115 P HA 0.099 nan 4.420 nan 0.000 0.231 115 P C -0.726 175.827 177.300 -1.244 0.000 1.811 115 P CA -0.064 62.220 63.100 -1.360 0.000 1.051 115 P CB -0.285 29.917 31.700 -2.497 0.000 1.951 116 V N 0.729 120.435 119.914 -0.347 0.000 2.852 116 V HA 0.762 4.887 4.120 0.007 0.000 0.300 116 V C -0.372 175.787 176.094 0.108 0.000 1.205 116 V CA -1.173 61.089 62.300 -0.064 0.000 0.940 116 V CB 1.810 33.604 31.823 -0.049 0.000 1.047 116 V HN 0.202 nan 8.190 nan 0.000 0.429 117 V N 0.219 120.221 119.914 0.148 0.000 3.232 117 V HA 0.791 4.915 4.120 0.007 0.000 0.303 117 V C -1.440 174.591 176.094 -0.105 0.000 1.311 117 V CA -0.755 61.517 62.300 -0.046 0.000 1.061 117 V CB 2.541 34.283 31.823 -0.136 0.000 1.085 117 V HN 0.892 nan 8.190 nan 0.000 0.447 118 N N 0.560 119.131 118.700 -0.216 0.000 2.491 118 N HA 0.700 5.444 4.740 0.007 0.000 0.274 118 N C -1.131 174.202 175.510 -0.294 0.000 1.023 118 N CA -0.225 52.699 53.050 -0.211 0.000 0.902 118 N CB 1.983 40.339 38.487 -0.219 0.000 1.267 118 N HN 0.700 nan 8.380 nan 0.000 0.503 119 V N 1.581 121.271 119.914 -0.373 0.000 2.417 119 V HA 0.560 4.685 4.120 0.007 0.000 0.291 119 V C 0.138 175.980 176.094 -0.419 0.000 1.024 119 V CA -0.362 61.588 62.300 -0.584 0.000 0.861 119 V CB 1.802 32.873 31.823 -1.252 0.000 0.985 119 V HN 0.532 nan 8.190 nan 0.000 0.436 120 T N 3.851 118.185 114.554 -0.367 0.000 2.841 120 T HA 0.439 4.793 4.350 0.007 0.000 0.285 120 T C -0.902 173.700 174.700 -0.163 0.000 0.991 120 T CA -0.302 61.688 62.100 -0.182 0.000 0.966 120 T CB 0.914 69.723 68.868 -0.098 0.000 0.962 120 T HN 0.593 nan 8.240 nan 0.000 0.438 121 W N 3.072 124.356 121.300 -0.026 0.000 2.376 121 W HA 0.684 5.348 4.660 0.006 0.000 0.322 121 W C -0.540 175.987 176.519 0.015 0.000 1.160 121 W CA -0.837 56.512 57.345 0.007 0.000 1.218 121 W CB 0.893 30.375 29.460 0.035 0.000 1.205 121 W HN 0.314 nan 8.180 nan 0.000 0.559 122 L N 3.815 125.244 121.223 0.344 0.000 2.439 122 L HA 0.477 4.821 4.340 0.007 0.000 0.270 122 L C -0.239 176.637 176.870 0.010 0.000 0.972 122 L CA -1.012 53.913 54.840 0.142 0.000 0.836 122 L CB 1.904 44.024 42.059 0.101 0.000 1.255 122 L HN 0.345 nan 8.230 nan 0.000 0.404 123 R N 3.997 124.384 120.500 -0.188 0.000 2.310 123 R HA 0.351 4.695 4.340 0.007 0.000 0.324 123 R C -0.085 175.822 176.300 -0.655 0.000 0.955 123 R CA -0.254 55.475 56.100 -0.619 0.000 0.830 123 R CB 0.608 30.610 30.300 -0.495 0.000 1.154 123 R HN 0.782 nan 8.270 nan 0.000 0.458 124 N N 2.981 120.968 118.700 -1.189 0.000 2.815 124 N HA -0.222 4.522 4.740 0.007 0.000 0.247 124 N C 0.571 175.738 175.510 -0.572 0.000 1.030 124 N CA 1.685 53.877 53.050 -1.431 0.000 0.881 124 N CB -0.976 37.155 38.487 -0.595 0.000 1.134 124 N HN 1.035 nan 8.380 nan 0.000 0.582 125 G N -0.068 108.545 108.800 -0.311 0.000 2.184 125 G HA2 -0.299 3.665 3.960 0.007 0.000 0.206 125 G HA3 -0.299 3.665 3.960 0.007 0.000 0.206 125 G C -0.133 174.764 174.900 -0.006 0.000 0.995 125 G CA 0.410 45.524 45.100 0.022 0.000 0.651 125 G HN 0.753 nan 8.290 nan 0.000 0.511 126 R N 0.624 121.083 120.500 -0.067 0.000 2.589 126 R HA 0.663 5.007 4.340 0.007 0.000 0.293 126 R C -2.794 173.500 176.300 -0.011 0.000 0.963 126 R CA -1.942 54.140 56.100 -0.030 0.000 0.905 126 R CB 1.798 32.073 30.300 -0.041 0.000 1.144 126 R HN 0.008 nan 8.270 nan 0.000 0.459 127 P HA -0.025 nan 4.420 nan 0.000 0.268 127 P C -1.237 176.096 177.300 0.055 0.000 1.208 127 P CA -0.181 62.947 63.100 0.048 0.000 0.777 127 P CB 0.726 32.450 31.700 0.040 0.000 0.875 128 V N 1.916 121.893 119.914 0.104 0.000 2.447 128 V HA 0.269 4.394 4.120 0.007 0.000 0.292 128 V C 0.841 177.008 176.094 0.121 0.000 1.021 128 V CA -0.251 62.106 62.300 0.096 0.000 0.850 128 V CB 1.263 33.147 31.823 0.102 0.000 1.005 128 V HN 0.692 nan 8.190 nan 0.000 0.426 129 T N -0.663 113.942 114.554 0.085 0.000 3.044 129 T HA 0.308 4.662 4.350 0.007 0.000 0.260 129 T C 0.223 174.965 174.700 0.070 0.000 1.019 129 T CA -0.220 61.935 62.100 0.092 0.000 0.921 129 T CB 0.301 69.213 68.868 0.073 0.000 1.053 129 T HN 0.488 nan 8.240 nan 0.000 0.533 130 E N 1.281 121.509 120.200 0.047 0.000 2.166 130 E HA 0.522 4.876 4.350 0.007 0.000 0.275 130 E C 0.753 177.359 176.600 0.010 0.000 0.941 130 E CA -0.290 56.127 56.400 0.029 0.000 0.784 130 E CB 1.351 31.063 29.700 0.020 0.000 1.115 130 E HN 0.417 nan 8.360 nan 0.000 0.399 131 G N 1.573 110.378 108.800 0.007 0.000 2.160 131 G HA2 -0.247 3.717 3.960 0.007 0.000 0.244 131 G HA3 -0.247 3.717 3.960 0.007 0.000 0.244 131 G C 0.212 175.094 174.900 -0.031 0.000 1.022 131 G CA 0.400 45.489 45.100 -0.018 0.000 0.741 131 G HN 0.482 nan 8.290 nan 0.000 0.508 132 V N -2.057 117.874 119.914 0.029 0.000 2.667 132 V HA 1.010 5.135 4.120 0.007 0.000 0.308 132 V C 0.151 176.336 176.094 0.152 0.000 1.048 132 V CA 0.029 62.387 62.300 0.097 0.000 0.928 132 V CB 1.869 33.825 31.823 0.222 0.000 1.004 132 V HN 1.618 nan 8.190 nan 0.000 0.444 133 S N 1.779 117.618 115.700 0.231 0.000 2.625 133 S HA 0.862 5.336 4.470 0.007 0.000 0.271 133 S C -1.016 173.689 174.600 0.175 0.000 1.161 133 S CA -0.410 57.904 58.200 0.191 0.000 0.820 133 S CB 2.164 65.461 63.200 0.160 0.000 1.137 133 S HN 1.440 nan 8.310 nan 0.000 0.470 134 E N -0.583 119.644 120.200 0.045 0.000 2.445 134 E HA 0.647 5.001 4.350 0.007 0.000 0.279 134 E C -1.015 175.561 176.600 -0.040 0.000 1.018 134 E CA -1.119 55.162 56.400 -0.198 0.000 0.816 134 E CB 1.343 30.593 29.700 -0.750 0.000 1.356 134 E HN 0.785 nan 8.360 nan 0.000 0.462 135 T N -1.657 112.856 114.554 -0.067 0.000 2.923 135 T HA 0.625 4.980 4.350 0.007 0.000 0.281 135 T C 0.846 175.433 174.700 -0.187 0.000 0.995 135 T CA -0.223 61.877 62.100 0.000 0.000 0.985 135 T CB 1.188 70.152 68.868 0.160 0.000 1.114 135 T HN 0.724 nan 8.240 nan 0.000 0.548 136 V N -1.645 118.135 119.914 -0.223 0.000 3.610 136 V HA 0.600 4.724 4.120 0.007 0.000 0.285 136 V C -0.104 175.834 176.094 -0.261 0.000 1.012 136 V CA -1.250 60.858 62.300 -0.321 0.000 0.975 136 V CB -0.441 31.173 31.823 -0.348 0.000 1.247 136 V HN 0.737 nan 8.190 nan 0.000 0.424 137 F N 1.712 121.741 119.950 0.133 0.000 2.466 137 F HA 0.517 5.048 4.527 0.007 0.000 0.363 137 F C 0.399 176.372 175.800 0.288 0.000 1.109 137 F CA -0.122 58.002 58.000 0.208 0.000 1.161 137 F CB -0.153 38.892 39.000 0.075 0.000 1.117 137 F HN 0.257 nan 8.300 nan 0.000 0.539 138 L N 6.133 127.568 121.223 0.353 0.000 2.399 138 L HA 0.427 4.771 4.340 0.007 0.000 0.266 138 L C -2.030 174.973 176.870 0.221 0.000 1.114 138 L CA -2.085 52.918 54.840 0.271 0.000 0.804 138 L CB 0.637 42.854 42.059 0.263 0.000 1.146 138 L HN 0.330 nan 8.230 nan 0.000 0.451 139 P HA 0.374 nan 4.420 nan 0.000 0.279 139 P C -1.058 176.190 177.300 -0.086 0.000 1.252 139 P CA -0.541 62.513 63.100 -0.077 0.000 0.811 139 P CB 1.567 33.215 31.700 -0.088 0.000 1.035 140 R N 0.231 120.618 120.500 -0.187 0.000 3.029 140 R HA 0.298 4.643 4.340 0.007 0.000 0.239 140 R C 0.983 177.193 176.300 -0.149 0.000 1.351 140 R CA -0.724 55.292 56.100 -0.141 0.000 1.052 140 R CB 0.489 30.674 30.300 -0.192 0.000 1.354 140 R HN 0.317 nan 8.270 nan 0.000 0.499 141 D N 0.557 120.887 120.400 -0.117 0.000 2.183 141 D HA -0.097 4.547 4.640 0.007 0.000 0.203 141 D C 0.378 176.608 176.300 -0.117 0.000 0.969 141 D CA 1.396 55.335 54.000 -0.101 0.000 0.842 141 D CB -0.056 40.702 40.800 -0.070 0.000 0.957 141 D HN 0.461 nan 8.370 nan 0.000 0.484 142 D N -0.180 120.123 120.400 -0.161 0.000 2.261 142 D HA -0.062 4.582 4.640 0.007 0.000 0.289 142 D C 1.557 177.737 176.300 -0.201 0.000 1.162 142 D CA 0.157 54.062 54.000 -0.158 0.000 1.089 142 D CB -0.734 39.931 40.800 -0.226 0.000 1.162 142 D HN 0.196 nan 8.370 nan 0.000 0.521 143 H N -1.367 117.578 119.070 -0.208 0.000 2.652 143 H HA 0.361 4.922 4.556 0.008 0.000 0.274 143 H C 0.439 175.519 175.328 -0.414 0.000 1.021 143 H CA -0.373 55.514 56.048 -0.270 0.000 1.187 143 H CB -0.111 29.553 29.762 -0.164 0.000 1.505 143 H HN 0.099 nan 8.280 nan 0.000 0.530 144 L N 0.566 121.353 121.223 -0.727 0.000 2.469 144 L HA 0.346 4.690 4.340 0.007 0.000 0.253 144 L C -0.388 176.044 176.870 -0.731 0.000 1.143 144 L CA -0.838 53.635 54.840 -0.611 0.000 0.804 144 L CB 0.619 42.372 42.059 -0.510 0.000 1.214 144 L HN -0.097 nan 8.230 nan 0.000 0.476 145 F N -0.574 119.005 119.950 -0.618 0.000 2.594 145 F HA 0.683 5.214 4.527 0.007 0.000 0.335 145 F C 0.040 175.445 175.800 -0.658 0.000 1.058 145 F CA -0.756 56.868 58.000 -0.628 0.000 0.981 145 F CB 1.544 40.105 39.000 -0.731 0.000 1.289 145 F HN 0.355 nan 8.300 nan 0.000 0.490 146 R N 0.943 121.425 120.500 -0.030 0.000 2.774 146 R HA 0.812 5.156 4.340 0.007 0.000 0.272 146 R C -1.839 174.597 176.300 0.228 0.000 1.000 146 R CA -1.142 55.014 56.100 0.093 0.000 0.906 146 R CB 2.799 33.157 30.300 0.097 0.000 1.227 146 R HN 0.701 nan 8.270 nan 0.000 0.468 147 K N 1.520 121.994 120.400 0.122 0.000 2.568 147 K HA 0.456 4.780 4.320 0.007 0.000 0.273 147 K C -1.878 174.674 176.600 -0.080 0.000 0.951 147 K CA -0.697 55.641 56.287 0.084 0.000 0.854 147 K CB 1.948 34.506 32.500 0.096 0.000 1.424 147 K HN 0.459 nan 8.250 nan 0.000 0.427 148 F N 1.368 121.337 119.950 0.030 0.000 2.520 148 F HA 0.412 4.943 4.527 0.007 0.000 0.322 148 F C -0.116 175.445 175.800 -0.399 0.000 1.103 148 F CA -0.583 57.329 58.000 -0.147 0.000 0.926 148 F CB 1.695 40.522 39.000 -0.289 0.000 1.154 148 F HN 0.484 nan 8.300 nan 0.000 0.453 149 H N 1.088 120.001 119.070 -0.263 0.000 2.621 149 H HA 0.646 5.206 4.556 0.007 0.000 0.360 149 H C -1.401 173.890 175.328 -0.062 0.000 1.163 149 H CA -0.785 55.183 56.048 -0.133 0.000 1.194 149 H CB 1.566 31.249 29.762 -0.131 0.000 1.649 149 H HN 0.449 nan 8.280 nan 0.000 0.532 150 Y N 0.920 121.565 120.300 0.574 0.000 2.524 150 Y HA 0.456 5.010 4.550 0.007 0.000 0.347 150 Y C -1.238 174.639 175.900 -0.038 0.000 1.005 150 Y CA -1.077 57.210 58.100 0.312 0.000 1.025 150 Y CB 1.834 40.359 38.460 0.109 0.000 1.275 150 Y HN 0.383 nan 8.280 nan 0.000 0.460 151 L N 2.766 123.795 121.223 -0.322 0.000 2.482 151 L HA 0.566 4.911 4.340 0.007 0.000 0.269 151 L C -0.441 176.217 176.870 -0.354 0.000 0.967 151 L CA -0.506 53.926 54.840 -0.680 0.000 0.851 151 L CB 1.534 42.585 42.059 -1.681 0.000 1.242 151 L HN 0.723 nan 8.230 nan 0.000 0.404 152 T N 2.098 116.554 114.554 -0.164 0.000 2.851 152 T HA 0.628 4.983 4.350 0.007 0.000 0.298 152 T C -0.194 174.530 174.700 0.039 0.000 0.977 152 T CA -0.196 61.877 62.100 -0.046 0.000 1.126 152 T CB 0.387 69.218 68.868 -0.062 0.000 0.916 152 T HN 0.562 nan 8.240 nan 0.000 0.529 153 F N 0.893 120.685 119.950 -0.262 0.000 2.685 153 F HA 0.780 5.311 4.527 0.006 0.000 0.315 153 F C -2.210 173.499 175.800 -0.152 0.000 1.126 153 F CA -2.511 55.360 58.000 -0.215 0.000 0.950 153 F CB 0.993 39.759 39.000 -0.391 0.000 1.360 153 F HN 0.486 nan 8.300 nan 0.000 0.469 154 L N 3.381 124.472 121.223 -0.219 0.000 2.324 154 L HA 0.631 4.976 4.340 0.007 0.000 0.274 154 L C -2.522 174.213 176.870 -0.226 0.000 1.012 154 L CA -2.337 52.316 54.840 -0.312 0.000 0.859 154 L CB 0.868 42.854 42.059 -0.123 0.000 1.224 154 L HN 0.414 nan 8.230 nan 0.000 0.429 155 P HA 0.086 nan 4.420 nan 0.000 0.261 155 P C -0.898 176.336 177.300 -0.110 0.000 1.165 155 P CA 0.409 63.398 63.100 -0.184 0.000 0.759 155 P CB 0.591 32.062 31.700 -0.380 0.000 0.772 156 S N 1.003 116.728 115.700 0.042 0.000 2.537 156 S HA 0.374 4.848 4.470 0.007 0.000 0.270 156 S C 0.932 175.634 174.600 0.171 0.000 1.142 156 S CA -0.105 58.129 58.200 0.057 0.000 0.870 156 S CB 0.730 63.997 63.200 0.112 0.000 1.112 156 S HN 0.453 nan 8.310 nan 0.000 0.466 157 T N 0.035 114.698 114.554 0.182 0.000 3.085 157 T HA 0.071 4.425 4.350 0.007 0.000 0.263 157 T C 0.671 175.507 174.700 0.227 0.000 1.127 157 T CA 0.986 63.259 62.100 0.288 0.000 1.103 157 T CB -0.318 68.701 68.868 0.251 0.000 0.921 157 T HN 0.579 nan 8.240 nan 0.000 0.510 158 D N 1.487 121.999 120.400 0.187 0.000 2.271 158 D HA 0.066 4.711 4.640 0.007 0.000 0.206 158 D C 0.242 176.671 176.300 0.214 0.000 0.967 158 D CA 0.556 54.658 54.000 0.171 0.000 0.867 158 D CB 0.115 40.986 40.800 0.118 0.000 0.960 158 D HN 0.502 nan 8.370 nan 0.000 0.509 159 D N 0.156 120.687 120.400 0.218 0.000 2.268 159 D HA 0.374 5.018 4.640 0.007 0.000 0.249 159 D C -0.116 176.353 176.300 0.282 0.000 1.008 159 D CA -0.418 53.659 54.000 0.130 0.000 0.939 159 D CB 1.624 42.407 40.800 -0.029 0.000 1.170 159 D HN -0.043 nan 8.370 nan 0.000 0.468 160 F N -0.962 118.985 119.950 -0.005 0.000 2.588 160 F HA 0.617 5.148 4.527 0.007 0.000 0.310 160 F C -1.556 174.202 175.800 -0.071 0.000 1.082 160 F CA -1.188 56.870 58.000 0.096 0.000 0.929 160 F CB 0.779 39.892 39.000 0.189 0.000 1.254 160 F HN 0.098 nan 8.300 nan 0.000 0.455 161 Y N 0.132 120.496 120.300 0.107 0.000 2.562 161 Y HA 0.640 5.194 4.550 0.008 0.000 0.343 161 Y C -0.743 175.232 175.900 0.126 0.000 1.025 161 Y CA -1.159 56.984 58.100 0.071 0.000 1.082 161 Y CB 1.842 40.340 38.460 0.063 0.000 1.264 161 Y HN 0.570 nan 8.280 nan 0.000 0.478 162 D N 0.496 121.108 120.400 0.353 0.000 2.964 162 D HA 0.195 4.839 4.640 0.007 0.000 0.234 162 D C -1.549 174.874 176.300 0.204 0.000 1.223 162 D CA -0.282 53.888 54.000 0.283 0.000 0.889 162 D CB 2.604 43.571 40.800 0.278 0.000 1.609 162 D HN 0.570 nan 8.370 nan 0.000 0.523 163 c N 3.033 121.653 118.600 0.033 0.000 2.203 163 c HA 0.306 4.881 4.570 0.007 0.000 0.325 163 c C 0.299 174.236 174.090 -0.256 0.000 1.156 163 c CA -0.460 55.679 56.329 -0.317 0.000 1.597 163 c CB -0.739 41.406 42.510 -0.609 0.000 2.148 163 c HN 0.521 nan 8.230 nan 0.000 0.472 164 E N 4.435 124.494 120.200 -0.235 0.000 2.130 164 E HA 0.484 4.839 4.350 0.007 0.000 0.284 164 E C -1.026 175.409 176.600 -0.274 0.000 1.018 164 E CA -0.205 56.081 56.400 -0.190 0.000 0.817 164 E CB 1.015 30.647 29.700 -0.113 0.000 1.078 164 E HN 0.634 nan 8.360 nan 0.000 0.396 165 V N 4.411 124.165 119.914 -0.267 0.000 2.459 165 V HA 0.250 4.374 4.120 0.007 0.000 0.295 165 V C -0.551 175.399 176.094 -0.240 0.000 1.029 165 V CA -0.690 61.426 62.300 -0.308 0.000 0.874 165 V CB 1.894 33.502 31.823 -0.357 0.000 0.985 165 V HN 0.702 nan 8.190 nan 0.000 0.438 166 D N 2.111 122.361 120.400 -0.250 0.000 2.492 166 D HA 0.517 5.161 4.640 0.007 0.000 0.248 166 D C -1.039 175.110 176.300 -0.252 0.000 1.101 166 D CA -0.210 53.653 54.000 -0.229 0.000 0.840 166 D CB 1.230 41.883 40.800 -0.245 0.000 1.209 166 D HN 0.699 nan 8.370 nan 0.000 0.524 167 H N 2.013 120.898 119.070 -0.309 0.000 2.768 167 H HA 0.294 4.854 4.556 0.008 0.000 0.371 167 H C 0.120 175.334 175.328 -0.190 0.000 1.151 167 H CA -0.866 55.003 56.048 -0.298 0.000 1.165 167 H CB 0.959 30.591 29.762 -0.217 0.000 1.722 167 H HN 0.522 nan 8.280 nan 0.000 0.543 168 W N 2.039 123.034 121.300 -0.508 0.000 2.341 168 W HA -0.080 4.584 4.660 0.007 0.000 0.283 168 W C 2.021 178.499 176.519 -0.069 0.000 1.215 168 W CA 0.928 58.116 57.345 -0.262 0.000 1.211 168 W CB 0.155 29.433 29.460 -0.303 0.000 1.131 168 W HN 0.773 nan 8.180 nan 0.000 0.552 169 G N -0.288 108.708 108.800 0.326 0.000 2.985 169 G HA2 0.164 4.129 3.960 0.007 0.000 0.209 169 G HA3 0.164 4.129 3.960 0.007 0.000 0.209 169 G C 0.167 175.166 174.900 0.166 0.000 1.165 169 G CA -0.295 44.980 45.100 0.290 0.000 0.776 169 G HN 0.006 nan 8.290 nan 0.000 0.541 170 L N 0.134 121.430 121.223 0.123 0.000 2.309 170 L HA 0.336 4.680 4.340 0.007 0.000 0.282 170 L C 1.385 178.275 176.870 0.033 0.000 1.036 170 L CA -0.554 54.313 54.840 0.045 0.000 0.806 170 L CB 2.178 44.236 42.059 -0.002 0.000 1.220 170 L HN 0.149 nan 8.230 nan 0.000 0.429 171 E N 1.869 122.082 120.200 0.022 0.000 2.047 171 E HA -0.101 4.254 4.350 0.007 0.000 0.191 171 E C 0.295 176.898 176.600 0.004 0.000 0.987 171 E CA 1.119 57.530 56.400 0.019 0.000 0.799 171 E CB 0.476 30.183 29.700 0.012 0.000 0.752 171 E HN 0.612 nan 8.360 nan 0.000 0.449 172 E N -0.375 119.817 120.200 -0.013 0.000 2.393 172 E HA 0.318 4.672 4.350 0.007 0.000 0.273 172 E C -2.660 173.912 176.600 -0.047 0.000 0.918 172 E CA -2.727 53.656 56.400 -0.027 0.000 0.773 172 E CB 1.997 31.684 29.700 -0.021 0.000 1.275 172 E HN -0.123 nan 8.360 nan 0.000 0.451 173 P HA -0.042 nan 4.420 nan 0.000 0.266 173 P C -1.087 176.166 177.300 -0.077 0.000 1.193 173 P CA -0.098 62.949 63.100 -0.089 0.000 0.770 173 P CB 0.317 31.962 31.700 -0.092 0.000 0.836 174 L N 3.801 124.964 121.223 -0.101 0.000 2.282 174 L HA 0.431 4.775 4.340 0.007 0.000 0.288 174 L C 0.170 176.984 176.870 -0.094 0.000 1.033 174 L CA -0.183 54.602 54.840 -0.091 0.000 0.807 174 L CB 0.450 42.441 42.059 -0.112 0.000 1.209 174 L HN 0.260 nan 8.230 nan 0.000 0.423 175 R N 4.543 125.012 120.500 -0.051 0.000 2.388 175 R HA 0.429 4.773 4.340 0.007 0.000 0.314 175 R C -1.078 175.236 176.300 0.024 0.000 0.959 175 R CA -0.743 55.343 56.100 -0.023 0.000 0.851 175 R CB 0.843 31.149 30.300 0.010 0.000 1.168 175 R HN 0.408 nan 8.270 nan 0.000 0.472 176 K N 2.587 123.001 120.400 0.024 0.000 2.130 176 K HA 0.192 4.516 4.320 0.007 0.000 0.268 176 K C -0.742 175.977 176.600 0.198 0.000 0.983 176 K CA -0.703 55.638 56.287 0.090 0.000 0.893 176 K CB 1.448 33.977 32.500 0.048 0.000 1.066 176 K HN 0.594 nan 8.250 nan 0.000 0.450 177 H N 0.283 119.442 119.070 0.147 0.000 2.479 177 H HA 0.475 5.036 4.556 0.007 0.000 0.335 177 H C -1.508 174.006 175.328 0.310 0.000 1.142 177 H CA -0.393 55.787 56.048 0.219 0.000 1.234 177 H CB 1.030 30.876 29.762 0.141 0.000 1.503 177 H HN 0.615 nan 8.280 nan 0.000 0.510 178 W N 4.999 126.023 121.300 -0.460 0.000 3.439 178 W HA 0.328 4.991 4.660 0.005 0.000 0.323 178 W C -1.747 174.674 176.519 -0.163 0.000 1.174 178 W CA -0.439 56.798 57.345 -0.180 0.000 1.224 178 W CB 1.226 30.667 29.460 -0.032 0.000 1.348 178 W HN 0.779 nan 8.180 nan 0.000 0.498 179 E N 4.715 124.354 120.200 -0.934 0.000 2.412 179 E HA 0.414 4.769 4.350 0.007 0.000 0.279 179 E C -1.427 174.534 176.600 -1.065 0.000 0.984 179 E CA -1.121 54.910 56.400 -0.616 0.000 0.788 179 E CB 2.038 31.728 29.700 -0.017 0.000 1.277 179 E HN 0.206 nan 8.360 nan 0.000 0.455 180 F N 1.374 120.960 119.950 -0.607 0.000 2.545 180 F HA 0.406 4.937 4.527 0.006 0.000 0.348 180 F C 0.041 175.728 175.800 -0.187 0.000 1.163 180 F CA 1.299 59.122 58.000 -0.294 0.000 1.331 180 F CB 0.548 39.599 39.000 0.085 0.000 1.138 180 F HN 0.797 nan 8.300 nan 0.000 0.602 181 E N 3.837 123.355 120.200 -1.135 0.000 2.537 181 E HA 0.535 4.889 4.350 0.007 0.000 0.301 181 E C -1.491 174.586 176.600 -0.872 0.000 0.990 181 E CA -0.405 55.480 56.400 -0.859 0.000 0.828 181 E CB 1.018 30.475 29.700 -0.405 0.000 1.243 181 E HN 0.880 nan 8.360 nan 0.000 0.414 182 E N 0.000 119.806 120.200 -0.657 0.000 2.725 182 E HA 0.000 4.354 4.350 0.007 0.000 0.291 182 E CA 0.000 56.226 56.400 -0.290 0.000 0.976 182 E CB 0.000 29.624 29.700 -0.127 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440