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 1fng_1_A DATA FIRST_RESID 1 DATA SEQUENCE IKEEHTIIQA EFYLLPDKRG EFMFDFDGDE IFHVDIEKSE TIWRLEEFAK DATA SEQUENCE FASFEAQGAL ANIAVDKANL 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 0.000 176.122 176.117 0.008 0.000 1.063 1 I CA 0.000 61.306 61.300 0.010 0.000 1.566 1 I CB 0.000 38.011 38.000 0.018 0.000 1.214 2 K N 1.994 122.396 120.400 0.003 0.000 2.535 2 K HA 0.397 4.717 4.320 -0.000 0.000 0.251 2 K C -1.643 174.945 176.600 -0.019 0.000 0.942 2 K CA -0.576 55.706 56.287 -0.007 0.000 0.798 2 K CB 2.007 34.494 32.500 -0.022 0.000 1.267 2 K HN 0.444 nan 8.250 nan 0.000 0.434 3 E N 3.363 123.559 120.200 -0.007 0.000 2.070 3 E HA 0.153 4.503 4.350 -0.000 0.000 0.261 3 E C -1.147 175.337 176.600 -0.193 0.000 0.926 3 E CA -0.312 56.075 56.400 -0.021 0.000 0.760 3 E CB 1.448 31.258 29.700 0.184 0.000 1.133 3 E HN 0.499 nan 8.360 nan 0.000 0.420 4 E N 3.007 122.944 120.200 -0.439 0.000 2.115 4 E HA 0.279 4.628 4.350 -0.000 0.000 0.282 4 E C -0.256 175.882 176.600 -0.771 0.000 0.987 4 E CA -0.241 55.912 56.400 -0.412 0.000 0.797 4 E CB 0.974 30.522 29.700 -0.253 0.000 1.086 4 E HN 0.369 nan 8.360 nan 0.000 0.397 5 H N 0.744 119.751 119.070 -0.105 0.000 2.990 5 H HA 0.467 5.023 4.556 -0.001 0.000 0.343 5 H C -0.772 174.427 175.328 -0.215 0.000 1.270 5 H CA -0.803 55.104 56.048 -0.235 0.000 1.118 5 H CB 2.334 31.927 29.762 -0.283 0.000 1.861 5 H HN 0.326 nan 8.280 nan 0.000 0.544 6 T N 1.845 116.293 114.554 -0.178 0.000 2.971 6 T HA 0.493 4.843 4.350 -0.000 0.000 0.304 6 T C -0.046 174.557 174.700 -0.161 0.000 1.038 6 T CA -0.534 61.485 62.100 -0.135 0.000 1.007 6 T CB 1.259 70.053 68.868 -0.124 0.000 1.055 6 T HN 0.287 nan 8.240 nan 0.000 0.451 7 I N 3.523 124.054 120.570 -0.066 0.000 2.433 7 I HA 0.570 4.740 4.170 -0.000 0.000 0.292 7 I C -0.781 175.250 176.117 -0.144 0.000 1.001 7 I CA -0.923 60.364 61.300 -0.021 0.000 1.119 7 I CB 1.694 39.760 38.000 0.109 0.000 1.289 7 I HN 0.467 nan 8.210 nan 0.000 0.438 8 I N 5.505 125.931 120.570 -0.240 0.000 2.533 8 I HA 0.291 4.460 4.170 -0.000 0.000 0.290 8 I C -0.546 175.194 176.117 -0.628 0.000 1.056 8 I CA -0.603 60.495 61.300 -0.336 0.000 1.057 8 I CB 2.141 40.017 38.000 -0.208 0.000 1.240 8 I HN 0.544 nan 8.210 nan 0.000 0.423 9 Q N 5.406 124.780 119.800 -0.709 0.000 2.340 9 Q HA 0.718 5.058 4.340 -0.000 0.000 0.259 9 Q C -1.232 174.466 176.000 -0.503 0.000 0.964 9 Q CA -0.589 54.672 55.803 -0.903 0.000 0.900 9 Q CB 1.655 29.938 28.738 -0.757 0.000 1.228 9 Q HN 0.797 nan 8.270 nan 0.000 0.449 10 A N 4.698 127.238 122.820 -0.467 0.000 2.331 10 A HA 0.630 4.950 4.320 -0.000 0.000 0.320 10 A C -1.203 176.236 177.584 -0.242 0.000 1.138 10 A CA -0.611 51.289 52.037 -0.229 0.000 0.790 10 A CB 0.989 19.939 19.000 -0.084 0.000 1.206 10 A HN 0.876 nan 8.150 nan 0.000 0.470 11 E N 0.977 121.135 120.200 -0.070 0.000 2.366 11 E HA 0.782 5.132 4.350 -0.000 0.000 0.278 11 E C -1.227 175.488 176.600 0.191 0.000 0.923 11 E CA -0.724 55.663 56.400 -0.021 0.000 0.761 11 E CB 1.882 31.601 29.700 0.031 0.000 1.231 11 E HN 0.951 nan 8.360 nan 0.000 0.443 12 F N -0.378 119.663 119.950 0.152 0.000 2.741 12 F HA 0.722 5.249 4.527 -0.000 0.000 0.313 12 F C -2.204 173.716 175.800 0.200 0.000 1.153 12 F CA -1.334 56.758 58.000 0.152 0.000 0.931 12 F CB 1.292 40.360 39.000 0.114 0.000 1.335 12 F HN 0.539 nan 8.300 nan 0.000 0.460 13 Y N 2.192 122.762 120.300 0.450 0.000 2.421 13 Y HA 0.736 5.286 4.550 -0.000 0.000 0.339 13 Y C -2.122 173.934 175.900 0.259 0.000 0.996 13 Y CA -1.361 56.920 58.100 0.301 0.000 1.046 13 Y CB 1.927 40.483 38.460 0.159 0.000 1.226 13 Y HN 0.950 nan 8.280 nan 0.000 0.445 14 L N 6.419 127.385 121.223 -0.427 0.000 2.362 14 L HA 0.752 5.092 4.340 -0.000 0.000 0.271 14 L C -1.970 174.642 176.870 -0.429 0.000 1.002 14 L CA -0.529 54.115 54.840 -0.327 0.000 0.818 14 L CB 1.627 43.534 42.059 -0.252 0.000 1.298 14 L HN 0.722 nan 8.230 nan 0.000 0.420 15 L N 5.312 126.412 121.223 -0.206 0.000 2.323 15 L HA 0.627 4.966 4.340 -0.000 0.000 0.265 15 L C -1.564 175.232 176.870 -0.123 0.000 1.012 15 L CA -1.436 53.328 54.840 -0.126 0.000 0.820 15 L CB 2.480 44.528 42.059 -0.018 0.000 1.334 15 L HN 0.550 nan 8.230 nan 0.000 0.427 16 P HA 0.052 nan 4.420 nan 0.000 0.249 16 P C 0.030 177.293 177.300 -0.062 0.000 1.229 16 P CA 0.211 63.267 63.100 -0.075 0.000 0.788 16 P CB 0.251 31.902 31.700 -0.082 0.000 1.072 17 D N 1.353 121.703 120.400 -0.084 0.000 2.264 17 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 17 D C 0.433 176.697 176.300 -0.061 0.000 0.966 17 D CA 0.628 54.599 54.000 -0.048 0.000 0.864 17 D CB -0.414 40.363 40.800 -0.038 0.000 0.933 17 D HN 0.121 nan 8.370 nan 0.000 0.499 18 K N 0.034 120.342 120.400 -0.153 0.000 3.162 18 K HA -0.171 4.149 4.320 -0.000 0.000 0.268 18 K C -0.789 175.728 176.600 -0.138 0.000 1.062 18 K CA 0.313 56.518 56.287 -0.137 0.000 0.769 18 K CB -0.815 31.740 32.500 0.092 0.000 1.274 18 K HN 0.124 nan 8.250 nan 0.000 0.478 19 R N 0.111 120.431 120.500 -0.300 0.000 2.562 19 R HA 0.581 4.920 4.340 -0.000 0.000 0.298 19 R C 0.470 176.721 176.300 -0.081 0.000 0.961 19 R CA -0.449 55.604 56.100 -0.078 0.000 0.881 19 R CB 1.962 32.274 30.300 0.020 0.000 1.159 19 R HN 0.281 nan 8.270 nan 0.000 0.450 20 G N 0.075 108.923 108.800 0.081 0.000 2.600 20 G HA2 0.595 4.554 3.960 -0.000 0.000 0.303 20 G HA3 0.595 4.554 3.960 -0.000 0.000 0.303 20 G C -1.301 173.469 174.900 -0.215 0.000 1.253 20 G CA -0.311 44.830 45.100 0.067 0.000 0.974 20 G HN 0.451 nan 8.290 nan 0.000 0.483 21 E N -0.848 119.047 120.200 -0.508 0.000 2.352 21 E HA 0.531 4.880 4.350 -0.000 0.000 0.280 21 E C -2.315 174.175 176.600 -0.183 0.000 0.930 21 E CA -0.754 55.371 56.400 -0.458 0.000 0.765 21 E CB 2.519 31.661 29.700 -0.931 0.000 1.219 21 E HN 0.307 nan 8.360 nan 0.000 0.434 22 F N 5.313 125.192 119.950 -0.117 0.000 2.617 22 F HA 0.525 5.051 4.527 -0.001 0.000 0.325 22 F C -1.490 174.295 175.800 -0.025 0.000 1.179 22 F CA -0.448 57.535 58.000 -0.028 0.000 0.965 22 F CB 1.246 40.283 39.000 0.061 0.000 1.232 22 F HN 0.550 nan 8.300 nan 0.000 0.461 23 M N 4.399 123.782 119.600 -0.362 0.000 2.622 23 M HA 0.697 5.177 4.480 -0.000 0.000 0.276 23 M C -2.355 173.681 176.300 -0.440 0.000 1.265 23 M CA -0.628 54.485 55.300 -0.311 0.000 0.850 23 M CB 1.945 34.481 32.600 -0.106 0.000 1.720 23 M HN 0.266 nan 8.290 nan 0.000 0.465 24 F N 0.918 120.374 119.950 -0.824 0.000 2.495 24 F HA 0.695 5.222 4.527 -0.000 0.000 0.327 24 F C -0.655 174.975 175.800 -0.283 0.000 1.103 24 F CA -0.486 57.162 58.000 -0.587 0.000 0.949 24 F CB 1.586 40.160 39.000 -0.711 0.000 1.142 24 F HN 0.754 nan 8.300 nan 0.000 0.457 25 D N 3.035 123.400 120.400 -0.059 0.000 2.481 25 D HA 0.259 4.899 4.640 -0.000 0.000 0.244 25 D C -1.827 174.554 176.300 0.135 0.000 1.057 25 D CA -0.257 53.772 54.000 0.048 0.000 0.848 25 D CB 1.851 42.644 40.800 -0.011 0.000 1.388 25 D HN 0.336 nan 8.370 nan 0.000 0.475 26 F N 3.143 123.116 119.950 0.039 0.000 2.496 26 F HA 0.238 4.765 4.527 -0.000 0.000 0.341 26 F C -0.176 175.656 175.800 0.053 0.000 1.134 26 F CA -0.634 57.389 58.000 0.038 0.000 0.968 26 F CB 0.745 39.758 39.000 0.022 0.000 1.205 26 F HN 0.264 nan 8.300 nan 0.000 0.436 27 D N 4.588 124.756 120.400 -0.387 0.000 2.737 27 D HA -0.192 4.447 4.640 -0.000 0.000 0.233 27 D C 1.221 177.502 176.300 -0.032 0.000 1.155 27 D CA 1.892 55.743 54.000 -0.248 0.000 0.667 27 D CB -1.125 39.492 40.800 -0.306 0.000 1.060 27 D HN 1.249 nan 8.370 nan 0.000 0.427 28 G N -1.056 107.751 108.800 0.011 0.000 2.195 28 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 28 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 28 G C -0.189 174.787 174.900 0.126 0.000 0.984 28 G CA 0.258 45.398 45.100 0.067 0.000 0.633 28 G HN 0.446 nan 8.290 nan 0.000 0.525 29 D N 0.457 120.952 120.400 0.158 0.000 2.252 29 D HA 0.431 5.071 4.640 -0.000 0.000 0.245 29 D C -0.030 176.398 176.300 0.213 0.000 1.009 29 D CA -0.471 53.640 54.000 0.186 0.000 0.870 29 D CB 1.622 42.544 40.800 0.203 0.000 1.251 29 D HN 0.380 nan 8.370 nan 0.000 0.460 30 E N 1.804 122.126 120.200 0.204 0.000 2.324 30 E HA 0.074 4.424 4.350 -0.000 0.000 0.271 30 E C 0.663 177.443 176.600 0.299 0.000 1.028 30 E CA -0.193 56.328 56.400 0.202 0.000 0.890 30 E CB 0.666 30.481 29.700 0.191 0.000 1.004 30 E HN 0.409 nan 8.360 nan 0.000 0.431 31 I N 4.805 125.531 120.570 0.261 0.000 2.429 31 I HA 0.046 4.215 4.170 -0.000 0.000 0.247 31 I C 0.505 176.957 176.117 0.558 0.000 1.099 31 I CA 0.536 62.087 61.300 0.418 0.000 1.422 31 I CB -0.043 38.163 38.000 0.343 0.000 1.112 31 I HN 0.472 nan 8.210 nan 0.000 0.430 32 F N -0.388 119.643 119.950 0.134 0.000 2.858 32 F HA 0.505 5.031 4.527 -0.001 0.000 0.319 32 F C -0.960 174.835 175.800 -0.008 0.000 1.166 32 F CA -1.256 56.691 58.000 -0.089 0.000 0.899 32 F CB 0.846 39.447 39.000 -0.666 0.000 1.332 32 F HN -0.026 nan 8.300 nan 0.000 0.461 33 H N -0.801 118.311 119.070 0.070 0.000 3.008 33 H HA 0.802 5.358 4.556 -0.000 0.000 0.354 33 H C -2.144 173.310 175.328 0.209 0.000 1.252 33 H CA -1.182 54.900 56.048 0.057 0.000 1.117 33 H CB 1.492 31.279 29.762 0.040 0.000 1.857 33 H HN 0.701 nan 8.280 nan 0.000 0.547 34 V N 1.697 121.799 119.914 0.313 0.000 2.398 34 V HA 0.049 4.168 4.120 -0.000 0.000 0.286 34 V C 0.196 176.429 176.094 0.232 0.000 1.026 34 V CA -0.600 61.812 62.300 0.187 0.000 0.868 34 V CB 1.319 33.254 31.823 0.187 0.000 0.982 34 V HN 0.779 nan 8.190 nan 0.000 0.443 35 D N 4.941 125.422 120.400 0.135 0.000 2.383 35 D HA 0.067 4.707 4.640 -0.000 0.000 0.245 35 D C 1.217 177.588 176.300 0.118 0.000 1.263 35 D CA -0.259 53.839 54.000 0.164 0.000 0.936 35 D CB 0.779 41.644 40.800 0.108 0.000 1.053 35 D HN 0.302 nan 8.370 nan 0.000 0.507 36 I N 3.129 123.777 120.570 0.130 0.000 2.194 36 I HA -0.243 3.926 4.170 -0.000 0.000 0.246 36 I C 1.974 178.138 176.117 0.078 0.000 1.093 36 I CA 1.135 62.495 61.300 0.099 0.000 1.355 36 I CB -0.638 37.430 38.000 0.112 0.000 1.046 36 I HN 0.469 nan 8.210 nan 0.000 0.413 37 E N 0.866 121.116 120.200 0.083 0.000 2.152 37 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 37 E C 1.896 178.528 176.600 0.053 0.000 0.983 37 E CA 0.797 57.238 56.400 0.068 0.000 0.818 37 E CB -0.084 29.660 29.700 0.073 0.000 0.758 37 E HN 0.554 nan 8.360 nan 0.000 0.467 38 K N 0.313 120.745 120.400 0.054 0.000 2.353 38 K HA 0.112 4.432 4.320 -0.000 0.000 0.195 38 K C 0.467 177.084 176.600 0.027 0.000 1.031 38 K CA 0.148 56.458 56.287 0.040 0.000 1.079 38 K CB 0.541 33.067 32.500 0.043 0.000 0.857 38 K HN -0.121 nan 8.250 nan 0.000 0.535 39 S N 2.273 117.991 115.700 0.029 0.000 3.628 39 S HA -0.173 4.297 4.470 -0.000 0.000 0.373 39 S C -0.643 173.960 174.600 0.004 0.000 0.968 39 S CA 0.910 59.117 58.200 0.012 0.000 1.215 39 S CB -1.384 61.815 63.200 -0.003 0.000 0.912 39 S HN 0.574 nan 8.310 nan 0.000 0.495 40 E N -0.089 120.118 120.200 0.011 0.000 2.293 40 E HA 0.579 4.929 4.350 -0.000 0.000 0.270 40 E C -0.718 175.858 176.600 -0.040 0.000 0.879 40 E CA -1.100 55.296 56.400 -0.008 0.000 0.756 40 E CB 1.404 31.104 29.700 0.001 0.000 1.208 40 E HN 0.129 nan 8.360 nan 0.000 0.428 41 T N 3.559 118.064 114.554 -0.082 0.000 2.737 41 T HA 0.233 4.583 4.350 -0.000 0.000 0.296 41 T C -0.001 174.499 174.700 -0.334 0.000 0.922 41 T CA -0.353 61.604 62.100 -0.239 0.000 1.079 41 T CB -0.026 68.614 68.868 -0.380 0.000 0.892 41 T HN 0.336 nan 8.240 nan 0.000 0.514 42 I N 3.943 124.270 120.570 -0.405 0.000 2.328 42 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 42 I C -0.217 175.733 176.117 -0.277 0.000 1.012 42 I CA -1.412 59.684 61.300 -0.339 0.000 1.195 42 I CB 0.396 38.091 38.000 -0.509 0.000 1.350 42 I HN 0.671 nan 8.210 nan 0.000 0.464 43 W N 5.239 126.581 121.300 0.070 0.000 2.218 43 W HA 0.288 4.948 4.660 0.000 0.000 0.326 43 W C 1.746 178.345 176.519 0.133 0.000 1.276 43 W CA -0.480 56.980 57.345 0.193 0.000 1.210 43 W CB 0.521 30.092 29.460 0.184 0.000 1.143 43 W HN 0.470 nan 8.180 nan 0.000 0.563 44 R N 1.519 122.272 120.500 0.422 0.000 2.092 44 R HA 0.071 4.410 4.340 -0.000 0.000 0.231 44 R C -0.079 176.199 176.300 -0.036 0.000 1.119 44 R CA 1.427 57.652 56.100 0.208 0.000 0.970 44 R CB -0.386 30.082 30.300 0.280 0.000 0.864 44 R HN 0.515 nan 8.270 nan 0.000 0.440 45 L N 0.568 121.593 121.223 -0.330 0.000 2.362 45 L HA 0.306 4.646 4.340 -0.000 0.000 0.275 45 L C 0.953 177.615 176.870 -0.346 0.000 0.998 45 L CA -0.566 53.954 54.840 -0.532 0.000 0.820 45 L CB 1.960 43.379 42.059 -1.066 0.000 1.270 45 L HN 0.198 nan 8.230 nan 0.000 0.415 46 E N 2.424 122.527 120.200 -0.163 0.000 2.130 46 E HA -0.270 4.079 4.350 -0.000 0.000 0.196 46 E C 1.503 178.041 176.600 -0.103 0.000 0.998 46 E CA 2.161 58.518 56.400 -0.071 0.000 0.806 46 E CB 0.273 29.939 29.700 -0.057 0.000 0.738 46 E HN 0.801 nan 8.360 nan 0.000 0.459 47 E N -0.367 119.758 120.200 -0.125 0.000 2.209 47 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 47 E C 1.736 178.431 176.600 0.159 0.000 0.993 47 E CA 0.871 57.269 56.400 -0.003 0.000 0.819 47 E CB -0.444 29.283 29.700 0.045 0.000 0.745 47 E HN 0.272 nan 8.360 nan 0.000 0.477 48 F N 2.018 121.931 119.950 -0.061 0.000 2.171 48 F HA -0.016 4.510 4.527 -0.001 0.000 0.300 48 F C 2.732 178.098 175.800 -0.723 0.000 1.090 48 F CA 0.461 58.341 58.000 -0.201 0.000 1.293 48 F CB -1.253 37.699 39.000 -0.080 0.000 1.013 48 F HN 0.132 nan 8.300 nan 0.000 0.486 49 A N 0.745 123.096 122.820 -0.782 0.000 2.032 49 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 49 A C 2.171 179.409 177.584 -0.577 0.000 1.165 49 A CA 2.028 53.429 52.037 -1.059 0.000 0.645 49 A CB -0.886 17.782 19.000 -0.553 0.000 0.807 49 A HN 0.558 nan 8.150 nan 0.000 0.453 50 K N -2.097 118.037 120.400 -0.442 0.000 2.459 50 K HA 0.146 4.465 4.320 -0.000 0.000 0.193 50 K C 0.772 177.009 176.600 -0.605 0.000 1.030 50 K CA 0.765 56.753 56.287 -0.499 0.000 1.026 50 K CB -0.212 31.950 32.500 -0.564 0.000 0.809 50 K HN 0.405 nan 8.250 nan 0.000 0.504 51 F N 1.153 120.933 119.950 -0.283 0.000 2.731 51 F HA 0.367 4.893 4.527 -0.001 0.000 0.298 51 F C 0.923 176.593 175.800 -0.218 0.000 1.106 51 F CA -0.270 57.598 58.000 -0.221 0.000 1.329 51 F CB 0.885 39.760 39.000 -0.209 0.000 1.100 51 F HN 0.122 nan 8.300 nan 0.000 0.592 52 A N -0.556 122.167 122.820 -0.162 0.000 2.564 52 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 52 A C -0.912 176.671 177.584 -0.002 0.000 1.102 52 A CA -0.160 51.841 52.037 -0.060 0.000 0.660 52 A CB 0.835 19.855 19.000 0.035 0.000 1.283 52 A HN 0.027 nan 8.150 nan 0.000 0.430 53 S N -0.795 115.010 115.700 0.176 0.000 2.579 53 S HA 0.855 5.325 4.470 -0.000 0.000 0.272 53 S C -1.285 173.431 174.600 0.193 0.000 1.141 53 S CA -0.535 57.820 58.200 0.258 0.000 0.843 53 S CB 1.637 64.892 63.200 0.091 0.000 1.122 53 S HN 1.964 nan 8.310 nan 0.000 0.468 54 F N 1.066 120.947 119.950 -0.116 0.000 2.588 54 F HA 0.487 5.014 4.527 -0.000 0.000 0.318 54 F C -0.621 175.049 175.800 -0.216 0.000 1.155 54 F CA -0.537 57.292 58.000 -0.285 0.000 0.967 54 F CB 1.836 40.399 39.000 -0.729 0.000 1.236 54 F HN 0.907 nan 8.300 nan 0.000 0.455 55 E N 5.204 124.875 120.200 -0.881 0.000 2.104 55 E HA 0.389 4.739 4.350 -0.000 0.000 0.278 55 E C 0.745 176.930 176.600 -0.693 0.000 1.127 55 E CA 0.397 56.432 56.400 -0.609 0.000 0.897 55 E CB 1.244 30.663 29.700 -0.468 0.000 1.043 55 E HN 0.872 nan 8.360 nan 0.000 0.410 56 A N 5.173 127.833 122.820 -0.266 0.000 1.997 56 A HA -0.260 4.059 4.320 -0.000 0.000 0.221 56 A C 1.909 179.413 177.584 -0.132 0.000 1.172 56 A CA 1.294 53.287 52.037 -0.073 0.000 0.645 56 A CB -0.298 18.688 19.000 -0.022 0.000 0.813 56 A HN 0.731 nan 8.150 nan 0.000 0.454 57 Q N -0.727 118.969 119.800 -0.173 0.000 2.234 57 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 57 Q C 2.141 178.045 176.000 -0.161 0.000 0.980 57 Q CA 1.425 57.145 55.803 -0.137 0.000 0.869 57 Q CB -0.794 27.872 28.738 -0.121 0.000 0.912 57 Q HN 0.714 nan 8.270 nan 0.000 0.436 58 G N 0.503 109.149 108.800 -0.258 0.000 2.408 58 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.217 58 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.217 58 G C 1.539 176.326 174.900 -0.189 0.000 1.150 58 G CA 0.956 45.935 45.100 -0.203 0.000 0.776 58 G HN 0.451 nan 8.290 nan 0.000 0.542 59 A N 0.715 123.339 122.820 -0.327 0.000 1.898 59 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 59 A C 2.407 179.871 177.584 -0.200 0.000 1.181 59 A CA 1.055 52.684 52.037 -0.679 0.000 0.620 59 A CB -0.372 18.108 19.000 -0.867 0.000 0.819 59 A HN 0.326 nan 8.150 nan 0.000 0.442 60 L N -0.716 120.442 121.223 -0.108 0.000 2.042 60 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 60 L C 3.096 179.954 176.870 -0.019 0.000 1.076 60 L CA 1.265 56.086 54.840 -0.032 0.000 0.749 60 L CB -0.822 41.221 42.059 -0.027 0.000 0.893 60 L HN 0.462 nan 8.230 nan 0.000 0.432 61 A N 0.411 123.211 122.820 -0.033 0.000 1.902 61 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 61 A C 2.030 179.629 177.584 0.024 0.000 1.181 61 A CA 2.081 54.112 52.037 -0.010 0.000 0.623 61 A CB -0.604 18.386 19.000 -0.016 0.000 0.818 61 A HN 0.402 nan 8.150 nan 0.000 0.443 62 N N 0.147 118.880 118.700 0.056 0.000 2.084 62 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 62 N C 1.472 177.059 175.510 0.129 0.000 1.030 62 N CA 1.433 54.564 53.050 0.135 0.000 0.849 62 N CB -0.302 38.352 38.487 0.278 0.000 1.012 62 N HN 0.373 nan 8.380 nan 0.000 0.423 63 I N 0.849 121.493 120.570 0.123 0.000 2.361 63 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 63 I C 2.094 178.206 176.117 -0.008 0.000 1.133 63 I CA 0.710 62.073 61.300 0.105 0.000 1.413 63 I CB -1.520 36.555 38.000 0.124 0.000 1.073 63 I HN 0.058 nan 8.210 nan 0.000 0.424 64 A N 0.464 123.271 122.820 -0.023 0.000 1.933 64 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 64 A C 2.549 180.093 177.584 -0.066 0.000 1.175 64 A CA 1.545 53.537 52.037 -0.074 0.000 0.628 64 A CB -0.780 18.194 19.000 -0.043 0.000 0.814 64 A HN 0.253 nan 8.150 nan 0.000 0.444 65 V N 0.485 120.393 119.914 -0.011 0.000 2.379 65 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 65 V C 2.101 178.199 176.094 0.007 0.000 1.044 65 V CA 2.106 64.410 62.300 0.006 0.000 1.036 65 V CB -0.730 31.117 31.823 0.040 0.000 0.664 65 V HN 0.492 nan 8.190 nan 0.000 0.453 66 D N 0.063 120.483 120.400 0.034 0.000 2.149 66 D HA -0.208 4.431 4.640 -0.000 0.000 0.198 66 D C 2.131 178.440 176.300 0.015 0.000 0.990 66 D CA 1.475 55.520 54.000 0.075 0.000 0.839 66 D CB -0.154 40.746 40.800 0.167 0.000 0.948 66 D HN 0.438 nan 8.370 nan 0.000 0.460 67 K N 0.725 121.003 120.400 -0.203 0.000 2.057 67 K HA -0.086 4.233 4.320 -0.000 0.000 0.207 67 K C 2.036 178.541 176.600 -0.159 0.000 1.049 67 K CA 1.243 57.253 56.287 -0.462 0.000 0.931 67 K CB -0.008 31.958 32.500 -0.891 0.000 0.714 67 K HN 0.009 nan 8.250 nan 0.000 0.440 68 A N 1.577 124.334 122.820 -0.105 0.000 1.902 68 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 68 A C 1.796 179.379 177.584 -0.003 0.000 1.181 68 A CA 1.724 53.736 52.037 -0.043 0.000 0.623 68 A CB -0.660 18.321 19.000 -0.031 0.000 0.818 68 A HN 0.388 nan 8.150 nan 0.000 0.443 69 N N -0.167 118.540 118.700 0.013 0.000 2.166 69 N HA -0.134 4.605 4.740 -0.000 0.000 0.186 69 N C 1.537 177.079 175.510 0.054 0.000 1.019 69 N CA 1.352 54.424 53.050 0.036 0.000 0.856 69 N CB -0.577 37.940 38.487 0.050 0.000 0.993 69 N HN 0.413 nan 8.380 nan 0.000 0.426 70 L N 1.717 122.989 121.223 0.081 0.000 2.042 70 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 70 L C 1.316 178.231 176.870 0.076 0.000 1.076 70 L CA 1.860 56.766 54.840 0.110 0.000 0.749 70 L CB -0.761 41.424 42.059 0.209 0.000 0.893 70 L HN 0.031 nan 8.230 nan 0.000 0.432 71 D N -0.861 119.574 120.400 0.060 0.000 2.144 71 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 71 D C 2.336 178.653 176.300 0.029 0.000 0.984 71 D CA 1.569 55.594 54.000 0.042 0.000 0.834 71 D CB -0.205 40.612 40.800 0.029 0.000 0.955 71 D HN 0.303 nan 8.370 nan 0.000 0.465 72 V N 1.176 121.106 119.914 0.027 0.000 2.358 72 V HA -0.228 3.891 4.120 -0.000 0.000 0.246 72 V C 2.426 178.533 176.094 0.021 0.000 1.047 72 V CA 1.143 63.455 62.300 0.021 0.000 1.035 72 V CB -0.274 31.561 31.823 0.020 0.000 0.658 72 V HN 0.189 nan 8.190 nan 0.000 0.452 73 M N -0.409 119.208 119.600 0.029 0.000 2.132 73 M HA -0.123 4.356 4.480 -0.000 0.000 0.263 73 M C 2.120 178.431 176.300 0.018 0.000 1.065 73 M CA 1.596 56.911 55.300 0.024 0.000 1.122 73 M CB -1.181 31.439 32.600 0.033 0.000 1.365 73 M HN 0.300 nan 8.290 nan 0.000 0.411 74 K N 0.029 120.443 120.400 0.022 0.000 2.097 74 K HA -0.195 4.124 4.320 -0.000 0.000 0.206 74 K C 2.035 178.639 176.600 0.008 0.000 1.049 74 K CA 1.397 57.692 56.287 0.014 0.000 0.933 74 K CB -0.163 32.348 32.500 0.019 0.000 0.717 74 K HN 0.418 nan 8.250 nan 0.000 0.442 75 E N 1.053 121.259 120.200 0.011 0.000 2.072 75 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 75 E C 2.171 178.773 176.600 0.004 0.000 0.985 75 E CA 0.865 57.269 56.400 0.007 0.000 0.801 75 E CB 0.101 29.806 29.700 0.008 0.000 0.750 75 E HN 0.138 nan 8.360 nan 0.000 0.452 76 R N 0.286 120.790 120.500 0.006 0.000 2.120 76 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 76 R C 1.935 178.235 176.300 -0.000 0.000 1.123 76 R CA 1.661 57.763 56.100 0.003 0.000 0.975 76 R CB -0.066 30.237 30.300 0.005 0.000 0.866 76 R HN 0.163 nan 8.270 nan 0.000 0.446 77 S N -0.599 115.100 115.700 -0.001 0.000 2.557 77 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 77 S C 0.303 174.899 174.600 -0.007 0.000 0.969 77 S CA 0.139 58.336 58.200 -0.005 0.000 0.927 77 S CB 0.134 63.330 63.200 -0.006 0.000 0.806 77 S HN 0.511 nan 8.310 nan 0.000 0.489 78 N N 2.933 121.630 118.700 -0.005 0.000 2.754 78 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 78 N C -0.649 174.855 175.510 -0.010 0.000 1.093 78 N CA 0.917 53.963 53.050 -0.007 0.000 0.699 78 N CB -2.301 36.181 38.487 -0.008 0.000 1.016 78 N HN 0.556 nan 8.380 nan 0.000 0.552 79 N N -2.325 116.370 118.700 -0.009 0.000 2.725 79 N HA -0.182 4.557 4.740 -0.000 0.000 0.249 79 N C -1.041 174.457 175.510 -0.020 0.000 1.103 79 N CA 1.592 54.633 53.050 -0.013 0.000 0.707 79 N CB -1.893 36.585 38.487 -0.015 0.000 1.043 79 N HN 0.511 nan 8.380 nan 0.000 0.553 80 T N 2.345 116.889 114.554 -0.018 0.000 2.739 80 T HA 0.314 4.664 4.350 -0.000 0.000 0.298 80 T C -1.069 173.617 174.700 -0.024 0.000 0.929 80 T CA -0.750 61.337 62.100 -0.021 0.000 1.014 80 T CB 1.724 70.581 68.868 -0.018 0.000 0.914 80 T HN 0.165 nan 8.240 nan 0.000 0.509 81 P HA 0.557 nan 4.420 nan 0.000 0.282 81 P C -0.885 176.399 177.300 -0.028 0.000 1.287 81 P CA -0.550 62.529 63.100 -0.035 0.000 0.792 81 P CB 1.021 32.690 31.700 -0.052 0.000 1.163 82 D N -1.638 118.747 120.400 -0.024 0.000 2.525 82 D HA 0.560 5.200 4.640 -0.000 0.000 0.249 82 D C -0.348 175.950 176.300 -0.004 0.000 1.072 82 D CA -0.511 53.482 54.000 -0.011 0.000 1.067 82 D CB 0.709 41.507 40.800 -0.003 0.000 1.282 82 D HN 0.472 nan 8.370 nan 0.000 0.587 83 A N 0.400 123.227 122.820 0.013 0.000 2.332 83 A HA 0.301 4.621 4.320 -0.000 0.000 0.258 83 A C 0.168 177.786 177.584 0.058 0.000 1.087 83 A CA -0.405 51.649 52.037 0.027 0.000 0.802 83 A CB 0.082 19.101 19.000 0.033 0.000 1.042 83 A HN 0.452 nan 8.150 nan 0.000 0.489 84 N N 0.117 118.865 118.700 0.080 0.000 2.514 84 N HA 0.324 5.064 4.740 -0.000 0.000 0.277 84 N C -1.029 174.596 175.510 0.192 0.000 1.126 84 N CA -0.005 53.138 53.050 0.155 0.000 0.978 84 N CB 1.500 40.087 38.487 0.167 0.000 1.106 84 N HN 0.307 nan 8.380 nan 0.000 0.461 85 V N 2.022 122.085 119.914 0.248 0.000 2.311 85 V HA 0.327 4.447 4.120 -0.000 0.000 0.275 85 V C 0.558 176.715 176.094 0.106 0.000 1.022 85 V CA -1.013 61.382 62.300 0.158 0.000 0.830 85 V CB 0.781 32.669 31.823 0.108 0.000 1.012 85 V HN 0.716 nan 8.190 nan 0.000 0.452 86 A N 8.736 131.592 122.820 0.061 0.000 2.445 86 A HA 0.597 4.916 4.320 -0.000 0.000 0.242 86 A C -1.863 175.628 177.584 -0.155 0.000 1.075 86 A CA -0.752 51.239 52.037 -0.078 0.000 0.777 86 A CB -0.013 18.985 19.000 -0.004 0.000 1.013 86 A HN 0.643 nan 8.150 nan 0.000 0.493 87 P HA 0.313 nan 4.420 nan 0.000 0.278 87 P C -0.744 176.447 177.300 -0.182 0.000 1.266 87 P CA -0.409 62.559 63.100 -0.220 0.000 0.807 87 P CB 0.974 32.357 31.700 -0.528 0.000 1.094 88 E N -0.276 119.828 120.200 -0.158 0.000 2.204 88 E HA 0.464 4.814 4.350 -0.000 0.000 0.276 88 E C -0.807 175.671 176.600 -0.202 0.000 0.974 88 E CA -1.002 55.317 56.400 -0.136 0.000 0.815 88 E CB 1.681 31.327 29.700 -0.090 0.000 1.119 88 E HN 0.155 nan 8.360 nan 0.000 0.393 89 V N 2.133 121.954 119.914 -0.155 0.000 2.588 89 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 89 V C -0.401 175.657 176.094 -0.060 0.000 1.042 89 V CA -0.613 61.585 62.300 -0.170 0.000 0.877 89 V CB 2.164 33.870 31.823 -0.195 0.000 0.996 89 V HN 0.708 nan 8.190 nan 0.000 0.425 90 T N 3.363 117.913 114.554 -0.006 0.000 2.893 90 T HA 0.675 5.025 4.350 -0.000 0.000 0.293 90 T C -0.852 173.919 174.700 0.119 0.000 1.027 90 T CA -0.516 61.642 62.100 0.097 0.000 0.988 90 T CB 2.023 71.003 68.868 0.187 0.000 1.043 90 T HN 0.352 nan 8.240 nan 0.000 0.461 91 V N 4.590 124.600 119.914 0.160 0.000 2.540 91 V HA 0.791 4.911 4.120 -0.000 0.000 0.302 91 V C -0.461 175.781 176.094 0.247 0.000 1.035 91 V CA -0.820 61.591 62.300 0.186 0.000 0.873 91 V CB 1.270 33.223 31.823 0.216 0.000 0.992 91 V HN 0.833 nan 8.190 nan 0.000 0.428 92 L N 2.310 123.616 121.223 0.138 0.000 2.540 92 L HA 0.906 5.245 4.340 -0.000 0.000 0.256 92 L C -0.193 176.661 176.870 -0.027 0.000 1.001 92 L CA -0.705 54.231 54.840 0.160 0.000 0.843 92 L CB 2.312 44.484 42.059 0.189 0.000 1.436 92 L HN 0.582 nan 8.230 nan 0.000 0.410 93 S N -0.065 115.656 115.700 0.035 0.000 2.610 93 S HA 0.396 4.866 4.470 -0.000 0.000 0.273 93 S C 0.705 175.358 174.600 0.088 0.000 1.274 93 S CA -0.349 57.844 58.200 -0.012 0.000 1.023 93 S CB 1.858 65.148 63.200 0.151 0.000 0.962 93 S HN 0.954 nan 8.310 nan 0.000 0.523 94 R N 1.189 121.740 120.500 0.084 0.000 2.115 94 R HA 0.078 4.418 4.340 -0.000 0.000 0.226 94 R C -0.055 176.284 176.300 0.066 0.000 1.100 94 R CA 0.975 57.124 56.100 0.081 0.000 0.980 94 R CB -0.069 30.266 30.300 0.059 0.000 0.875 94 R HN 0.692 nan 8.270 nan 0.000 0.445 95 S N -0.160 115.583 115.700 0.071 0.000 2.627 95 S HA 0.454 4.924 4.470 -0.000 0.000 0.283 95 S C -2.761 171.901 174.600 0.103 0.000 1.127 95 S CA -1.331 56.907 58.200 0.063 0.000 0.863 95 S CB 2.179 65.392 63.200 0.022 0.000 1.121 95 S HN -0.026 nan 8.310 nan 0.000 0.479 96 P HA 0.080 nan 4.420 nan 0.000 0.264 96 P C -1.111 176.284 177.300 0.158 0.000 1.183 96 P CA -0.041 63.139 63.100 0.133 0.000 0.763 96 P CB 0.221 31.979 31.700 0.096 0.000 0.807 97 V N 5.318 125.390 119.914 0.264 0.000 2.432 97 V HA 0.185 4.305 4.120 -0.000 0.000 0.271 97 V C 0.392 176.665 176.094 0.298 0.000 1.046 97 V CA -0.004 62.492 62.300 0.327 0.000 0.945 97 V CB 0.204 32.417 31.823 0.651 0.000 0.992 97 V HN 0.522 nan 8.190 nan 0.000 0.471 98 N N 4.700 123.462 118.700 0.103 0.000 2.354 98 N HA 0.464 5.204 4.740 -0.000 0.000 0.287 98 N C -0.523 174.917 175.510 -0.117 0.000 1.016 98 N CA -0.622 52.448 53.050 0.033 0.000 0.871 98 N CB 2.502 40.998 38.487 0.014 0.000 1.299 98 N HN 0.497 nan 8.380 nan 0.000 0.482 99 L N 0.950 122.041 121.223 -0.219 0.000 2.593 99 L HA -0.054 4.286 4.340 -0.000 0.000 0.287 99 L C 1.633 178.402 176.870 -0.168 0.000 1.243 99 L CA 0.700 55.368 54.840 -0.286 0.000 0.890 99 L CB -0.141 41.757 42.059 -0.268 0.000 1.134 99 L HN 0.922 nan 8.230 nan 0.000 0.502 100 G N 2.215 110.917 108.800 -0.164 0.000 2.175 100 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.265 100 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.265 100 G C 0.187 175.008 174.900 -0.131 0.000 0.979 100 G CA 0.210 45.235 45.100 -0.124 0.000 0.663 100 G HN 0.699 nan 8.290 nan 0.000 0.533 101 E N 0.896 120.998 120.200 -0.162 0.000 2.129 101 E HA 0.388 4.738 4.350 -0.000 0.000 0.268 101 E C -2.452 174.003 176.600 -0.242 0.000 0.900 101 E CA -2.206 54.099 56.400 -0.157 0.000 0.755 101 E CB 1.589 31.220 29.700 -0.116 0.000 1.117 101 E HN 0.091 nan 8.360 nan 0.000 0.410 102 P HA -0.108 nan 4.420 nan 0.000 0.263 102 P C -0.685 176.406 177.300 -0.348 0.000 1.175 102 P CA 0.490 63.416 63.100 -0.291 0.000 0.761 102 P CB 0.477 32.066 31.700 -0.186 0.000 0.794 103 N N 2.246 120.618 118.700 -0.547 0.000 3.204 103 N HA 0.541 5.281 4.740 -0.000 0.000 0.285 103 N C -1.546 173.820 175.510 -0.240 0.000 1.536 103 N CA -0.560 52.224 53.050 -0.443 0.000 0.832 103 N CB 1.474 39.599 38.487 -0.603 0.000 1.645 103 N HN 0.120 nan 8.380 nan 0.000 0.586 104 I N 1.668 122.262 120.570 0.040 0.000 2.534 104 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 104 I C -0.532 175.633 176.117 0.080 0.000 1.077 104 I CA -0.583 60.779 61.300 0.104 0.000 1.051 104 I CB 2.353 40.361 38.000 0.014 0.000 1.234 104 I HN 0.267 nan 8.210 nan 0.000 0.425 105 L N 6.510 127.599 121.223 -0.223 0.000 2.312 105 L HA 0.550 4.889 4.340 -0.000 0.000 0.281 105 L C -0.482 176.366 176.870 -0.036 0.000 1.070 105 L CA -0.592 53.964 54.840 -0.474 0.000 0.805 105 L CB 1.542 42.953 42.059 -1.080 0.000 1.174 105 L HN 0.441 nan 8.230 nan 0.000 0.434 106 I N 2.451 123.099 120.570 0.129 0.000 2.378 106 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 106 I C -0.429 175.874 176.117 0.311 0.000 0.992 106 I CA -0.366 61.110 61.300 0.294 0.000 1.154 106 I CB 1.988 40.164 38.000 0.293 0.000 1.315 106 I HN 0.536 nan 8.210 nan 0.000 0.448 107 c N 7.735 126.494 118.600 0.265 0.000 2.239 107 c HA 0.445 5.014 4.570 -0.000 0.000 0.323 107 c C -0.360 173.731 174.090 0.001 0.000 1.205 107 c CA -0.627 55.691 56.329 -0.019 0.000 1.584 107 c CB -0.701 41.499 42.510 -0.517 0.000 2.201 107 c HN 0.606 nan 8.230 nan 0.000 0.475 108 F N 7.753 127.611 119.950 -0.154 0.000 2.391 108 F HA 0.657 5.184 4.527 -0.000 0.000 0.359 108 F C -0.237 175.408 175.800 -0.259 0.000 1.122 108 F CA -1.237 56.578 58.000 -0.310 0.000 1.120 108 F CB 0.470 39.311 39.000 -0.265 0.000 1.142 108 F HN 0.479 nan 8.300 nan 0.000 0.483 109 I N 5.965 126.092 120.570 -0.737 0.000 2.321 109 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 109 I C -0.728 174.971 176.117 -0.697 0.000 0.998 109 I CA -0.479 60.452 61.300 -0.615 0.000 1.227 109 I CB 1.346 39.068 38.000 -0.463 0.000 1.368 109 I HN 0.480 nan 8.210 nan 0.000 0.466 110 D N 4.995 125.062 120.400 -0.555 0.000 2.547 110 D HA 0.357 4.997 4.640 -0.000 0.000 0.231 110 D C -0.785 175.495 176.300 -0.034 0.000 1.099 110 D CA -0.647 53.113 54.000 -0.400 0.000 0.901 110 D CB 1.519 41.912 40.800 -0.678 0.000 1.478 110 D HN 0.384 nan 8.370 nan 0.000 0.471 111 K N 0.782 121.128 120.400 -0.089 0.000 3.257 111 K HA -0.190 4.130 4.320 -0.000 0.000 0.270 111 K C -0.813 175.766 176.600 -0.036 0.000 0.984 111 K CA 0.720 56.940 56.287 -0.111 0.000 0.739 111 K CB -1.828 30.621 32.500 -0.085 0.000 1.351 111 K HN 0.374 nan 8.250 nan 0.000 0.463 112 F N -2.784 117.070 119.950 -0.160 0.000 2.650 112 F HA 0.835 5.362 4.527 -0.001 0.000 0.320 112 F C -0.343 175.463 175.800 0.009 0.000 1.091 112 F CA -1.215 56.679 58.000 -0.176 0.000 0.962 112 F CB 2.263 41.020 39.000 -0.406 0.000 1.363 112 F HN -0.122 nan 8.300 nan 0.000 0.482 113 S N 1.283 117.101 115.700 0.196 0.000 2.580 113 S HA 0.550 5.019 4.470 -0.000 0.000 0.281 113 S C -3.193 171.637 174.600 0.384 0.000 1.129 113 S CA -1.026 57.310 58.200 0.226 0.000 0.862 113 S CB 1.859 65.144 63.200 0.141 0.000 1.090 113 S HN 0.680 nan 8.310 nan 0.000 0.451 114 P HA 0.285 nan 4.420 nan 0.000 0.272 114 P C -2.744 174.524 177.300 -0.053 0.000 1.240 114 P CA -1.291 61.818 63.100 0.015 0.000 0.791 114 P CB -0.342 31.314 31.700 -0.073 0.000 0.978 115 P HA 0.071 nan 4.420 nan 0.000 0.237 115 P C -0.621 175.882 177.300 -1.328 0.000 1.788 115 P CA 0.049 62.381 63.100 -1.280 0.000 1.061 115 P CB -0.391 29.907 31.700 -2.338 0.000 1.967 116 V N 0.497 120.194 119.914 -0.363 0.000 2.817 116 V HA 0.776 4.895 4.120 -0.000 0.000 0.303 116 V C -0.419 175.783 176.094 0.180 0.000 1.151 116 V CA -1.250 61.013 62.300 -0.061 0.000 0.929 116 V CB 1.927 33.732 31.823 -0.030 0.000 1.030 116 V HN 0.170 nan 8.190 nan 0.000 0.427 117 V N 0.199 120.250 119.914 0.227 0.000 3.204 117 V HA 0.748 4.868 4.120 -0.000 0.000 0.298 117 V C -1.355 174.700 176.094 -0.065 0.000 1.328 117 V CA -0.720 61.587 62.300 0.011 0.000 1.035 117 V CB 2.358 34.122 31.823 -0.099 0.000 1.095 117 V HN 0.887 nan 8.190 nan 0.000 0.442 118 N N 0.844 119.431 118.700 -0.189 0.000 2.372 118 N HA 0.820 5.560 4.740 -0.000 0.000 0.291 118 N C -1.081 174.267 175.510 -0.271 0.000 1.024 118 N CA -0.302 52.634 53.050 -0.189 0.000 0.873 118 N CB 2.104 40.468 38.487 -0.206 0.000 1.206 118 N HN 0.724 nan 8.380 nan 0.000 0.486 119 V N 1.199 120.929 119.914 -0.308 0.000 2.709 119 V HA 0.564 4.683 4.120 -0.000 0.000 0.308 119 V C -0.295 175.595 176.094 -0.339 0.000 1.062 119 V CA -0.533 61.476 62.300 -0.485 0.000 0.901 119 V CB 2.216 33.423 31.823 -1.027 0.000 1.003 119 V HN 0.614 nan 8.190 nan 0.000 0.425 120 T N 3.051 117.414 114.554 -0.318 0.000 2.921 120 T HA 0.445 4.794 4.350 -0.000 0.000 0.297 120 T C -1.104 173.517 174.700 -0.132 0.000 1.013 120 T CA -0.352 61.659 62.100 -0.148 0.000 0.990 120 T CB 1.089 69.914 68.868 -0.072 0.000 1.023 120 T HN 0.568 nan 8.240 nan 0.000 0.447 121 W N 3.165 124.456 121.300 -0.015 0.000 2.365 121 W HA 0.687 5.347 4.660 -0.000 0.000 0.316 121 W C -0.468 176.063 176.519 0.020 0.000 1.164 121 W CA -0.802 56.552 57.345 0.015 0.000 1.204 121 W CB 0.853 30.340 29.460 0.045 0.000 1.213 121 W HN 0.310 nan 8.180 nan 0.000 0.539 122 L N 3.426 124.847 121.223 0.331 0.000 2.386 122 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 122 L C -0.336 176.558 176.870 0.041 0.000 0.993 122 L CA -1.284 53.644 54.840 0.147 0.000 0.819 122 L CB 2.212 44.338 42.059 0.111 0.000 1.294 122 L HN 0.341 nan 8.230 nan 0.000 0.414 123 R N 2.948 123.349 120.500 -0.165 0.000 2.409 123 R HA 0.361 4.700 4.340 -0.000 0.000 0.313 123 R C -0.502 175.434 176.300 -0.607 0.000 0.953 123 R CA -0.376 55.388 56.100 -0.561 0.000 0.849 123 R CB 0.682 30.732 30.300 -0.417 0.000 1.171 123 R HN 0.724 nan 8.270 nan 0.000 0.458 124 N N 3.258 121.281 118.700 -1.128 0.000 2.735 124 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 124 N C 0.542 175.822 175.510 -0.384 0.000 1.083 124 N CA 1.659 54.031 53.050 -1.131 0.000 0.703 124 N CB -1.217 36.938 38.487 -0.555 0.000 1.005 124 N HN 1.102 nan 8.380 nan 0.000 0.550 125 G N -1.252 107.433 108.800 -0.192 0.000 2.184 125 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.264 125 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.264 125 G C 0.124 175.034 174.900 0.018 0.000 0.975 125 G CA 0.692 45.838 45.100 0.076 0.000 0.642 125 G HN 0.584 nan 8.290 nan 0.000 0.536 126 R N 0.669 121.142 120.500 -0.044 0.000 2.445 126 R HA 0.493 4.833 4.340 -0.000 0.000 0.308 126 R C -2.631 173.672 176.300 0.005 0.000 0.961 126 R CA -2.078 54.012 56.100 -0.017 0.000 0.862 126 R CB 1.564 31.844 30.300 -0.034 0.000 1.144 126 R HN 0.028 nan 8.270 nan 0.000 0.447 127 P HA -0.050 nan 4.420 nan 0.000 0.264 127 P C -0.913 176.426 177.300 0.067 0.000 1.183 127 P CA 0.058 63.195 63.100 0.060 0.000 0.763 127 P CB 0.614 32.342 31.700 0.048 0.000 0.807 128 V N 3.204 123.187 119.914 0.114 0.000 2.417 128 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 128 V C 1.087 177.254 176.094 0.121 0.000 1.024 128 V CA -0.041 62.318 62.300 0.099 0.000 0.861 128 V CB 1.312 33.196 31.823 0.101 0.000 0.985 128 V HN 0.698 nan 8.190 nan 0.000 0.436 129 T N -0.404 114.200 114.554 0.085 0.000 3.040 129 T HA 0.317 4.667 4.350 -0.000 0.000 0.266 129 T C 0.235 174.978 174.700 0.072 0.000 1.005 129 T CA -0.263 61.891 62.100 0.091 0.000 0.906 129 T CB 0.371 69.282 68.868 0.072 0.000 1.082 129 T HN 0.477 nan 8.240 nan 0.000 0.531 130 E N 1.119 121.349 120.200 0.049 0.000 2.195 130 E HA 0.567 4.917 4.350 -0.000 0.000 0.271 130 E C 0.786 177.395 176.600 0.014 0.000 0.923 130 E CA -0.364 56.055 56.400 0.032 0.000 0.790 130 E CB 1.345 31.057 29.700 0.021 0.000 1.155 130 E HN 0.358 nan 8.360 nan 0.000 0.402 131 G N 0.943 109.748 108.800 0.008 0.000 2.198 131 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 131 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 131 G C 0.146 175.030 174.900 -0.026 0.000 1.042 131 G CA 0.529 45.619 45.100 -0.016 0.000 0.791 131 G HN 0.506 nan 8.290 nan 0.000 0.502 132 V N -2.756 117.177 119.914 0.031 0.000 2.864 132 V HA 1.023 5.143 4.120 -0.000 0.000 0.314 132 V C 0.076 176.261 176.094 0.152 0.000 1.073 132 V CA 0.004 62.361 62.300 0.094 0.000 0.956 132 V CB 1.988 33.933 31.823 0.205 0.000 1.023 132 V HN 1.746 nan 8.190 nan 0.000 0.435 133 S N 1.141 116.983 115.700 0.235 0.000 2.615 133 S HA 0.855 5.324 4.470 -0.000 0.000 0.269 133 S C -1.140 173.579 174.600 0.198 0.000 1.161 133 S CA -0.328 57.989 58.200 0.195 0.000 0.817 133 S CB 2.211 65.504 63.200 0.155 0.000 1.131 133 S HN 1.530 nan 8.310 nan 0.000 0.467 134 E N -0.492 119.740 120.200 0.054 0.000 2.430 134 E HA 0.613 4.963 4.350 -0.000 0.000 0.279 134 E C -0.992 175.569 176.600 -0.065 0.000 1.003 134 E CA -1.089 55.180 56.400 -0.218 0.000 0.801 134 E CB 1.390 30.612 29.700 -0.796 0.000 1.313 134 E HN 0.804 nan 8.360 nan 0.000 0.459 135 T N -1.660 112.851 114.554 -0.072 0.000 2.897 135 T HA 0.602 4.952 4.350 -0.000 0.000 0.278 135 T C 0.921 175.519 174.700 -0.170 0.000 0.981 135 T CA -0.243 61.863 62.100 0.010 0.000 0.973 135 T CB 1.140 70.119 68.868 0.185 0.000 1.092 135 T HN 0.664 nan 8.240 nan 0.000 0.543 136 V N -1.672 118.129 119.914 -0.188 0.000 3.653 136 V HA 0.561 4.680 4.120 -0.000 0.000 0.282 136 V C -0.032 175.937 176.094 -0.207 0.000 0.993 136 V CA -1.237 60.892 62.300 -0.286 0.000 0.986 136 V CB -0.520 31.116 31.823 -0.312 0.000 1.249 136 V HN 0.734 nan 8.190 nan 0.000 0.423 137 F N 1.613 121.630 119.950 0.111 0.000 2.471 137 F HA 0.525 5.052 4.527 -0.000 0.000 0.365 137 F C 0.355 176.318 175.800 0.272 0.000 1.095 137 F CA -0.076 58.032 58.000 0.181 0.000 1.174 137 F CB -0.074 38.955 39.000 0.049 0.000 1.105 137 F HN 0.246 nan 8.300 nan 0.000 0.535 138 L N 6.172 127.628 121.223 0.388 0.000 2.357 138 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 138 L C -2.080 174.964 176.870 0.289 0.000 1.080 138 L CA -2.213 52.819 54.840 0.320 0.000 0.803 138 L CB 1.037 43.276 42.059 0.299 0.000 1.174 138 L HN 0.338 nan 8.230 nan 0.000 0.443 139 P HA 0.284 nan 4.420 nan 0.000 0.274 139 P C -0.983 176.284 177.300 -0.056 0.000 1.231 139 P CA -0.377 62.711 63.100 -0.020 0.000 0.790 139 P CB 1.428 33.111 31.700 -0.030 0.000 0.951 140 R N 0.570 120.966 120.500 -0.173 0.000 3.006 140 R HA 0.274 4.614 4.340 -0.000 0.000 0.235 140 R C 1.062 177.286 176.300 -0.128 0.000 1.362 140 R CA -0.730 55.297 56.100 -0.123 0.000 1.067 140 R CB 0.456 30.650 30.300 -0.178 0.000 1.396 140 R HN 0.316 nan 8.270 nan 0.000 0.504 141 D N 0.516 120.861 120.400 -0.092 0.000 2.224 141 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 141 D C 0.341 176.587 176.300 -0.089 0.000 0.965 141 D CA 1.358 55.311 54.000 -0.078 0.000 0.852 141 D CB -0.052 40.718 40.800 -0.051 0.000 0.947 141 D HN 0.456 nan 8.370 nan 0.000 0.494 142 D N -0.858 119.471 120.400 -0.119 0.000 2.406 142 D HA -0.009 4.630 4.640 -0.000 0.000 0.288 142 D C 1.158 177.368 176.300 -0.150 0.000 1.186 142 D CA -0.088 53.858 54.000 -0.091 0.000 1.098 142 D CB -0.680 40.073 40.800 -0.078 0.000 1.160 142 D HN 0.280 nan 8.370 nan 0.000 0.561 143 H N -2.094 116.848 119.070 -0.214 0.000 2.551 143 H HA 0.438 4.993 4.556 -0.000 0.000 0.271 143 H C 0.206 175.271 175.328 -0.438 0.000 0.984 143 H CA -0.576 55.306 56.048 -0.277 0.000 1.164 143 H CB -0.304 29.358 29.762 -0.167 0.000 1.437 143 H HN 0.011 nan 8.280 nan 0.000 0.550 144 L N 0.285 121.023 121.223 -0.807 0.000 2.400 144 L HA 0.404 4.744 4.340 -0.000 0.000 0.264 144 L C -0.649 175.683 176.870 -0.897 0.000 1.061 144 L CA -1.151 53.229 54.840 -0.767 0.000 0.799 144 L CB 0.940 42.642 42.059 -0.594 0.000 1.240 144 L HN 0.098 nan 8.230 nan 0.000 0.461 145 F N -0.477 119.110 119.950 -0.606 0.000 2.594 145 F HA 0.695 5.222 4.527 -0.001 0.000 0.335 145 F C 0.082 175.498 175.800 -0.639 0.000 1.058 145 F CA -0.772 56.872 58.000 -0.595 0.000 0.981 145 F CB 1.564 40.149 39.000 -0.691 0.000 1.289 145 F HN 0.364 nan 8.300 nan 0.000 0.490 146 R N 0.807 121.284 120.500 -0.039 0.000 2.836 146 R HA 0.825 5.164 4.340 -0.000 0.000 0.269 146 R C -1.812 174.589 176.300 0.168 0.000 1.010 146 R CA -1.168 54.942 56.100 0.018 0.000 0.930 146 R CB 2.788 33.089 30.300 0.001 0.000 1.218 146 R HN 0.691 nan 8.270 nan 0.000 0.473 147 K N 1.042 121.452 120.400 0.017 0.000 2.568 147 K HA 0.435 4.755 4.320 -0.000 0.000 0.273 147 K C -1.924 174.606 176.600 -0.118 0.000 0.951 147 K CA -0.681 55.635 56.287 0.048 0.000 0.854 147 K CB 1.968 34.510 32.500 0.069 0.000 1.424 147 K HN 0.454 nan 8.250 nan 0.000 0.427 148 F N 1.987 121.949 119.950 0.019 0.000 2.507 148 F HA 0.441 4.968 4.527 -0.000 0.000 0.325 148 F C 0.103 175.678 175.800 -0.375 0.000 1.116 148 F CA -0.562 57.358 58.000 -0.134 0.000 0.930 148 F CB 1.687 40.546 39.000 -0.234 0.000 1.146 148 F HN 0.315 nan 8.300 nan 0.000 0.447 149 H N 2.428 121.364 119.070 -0.223 0.000 2.572 149 H HA 0.423 4.979 4.556 -0.000 0.000 0.359 149 H C -1.411 173.955 175.328 0.064 0.000 1.134 149 H CA -0.680 55.328 56.048 -0.067 0.000 1.187 149 H CB 2.293 31.978 29.762 -0.129 0.000 1.597 149 H HN 0.542 nan 8.280 nan 0.000 0.524 150 Y N 1.362 122.013 120.300 0.585 0.000 2.499 150 Y HA 0.363 4.913 4.550 -0.000 0.000 0.347 150 Y C -0.618 175.254 175.900 -0.046 0.000 0.987 150 Y CA -1.007 57.288 58.100 0.326 0.000 1.044 150 Y CB 2.021 40.555 38.460 0.123 0.000 1.245 150 Y HN 0.355 nan 8.280 nan 0.000 0.461 151 L N 1.769 122.769 121.223 -0.372 0.000 2.476 151 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 151 L C -0.743 175.910 176.870 -0.361 0.000 0.965 151 L CA -0.211 54.184 54.840 -0.742 0.000 0.845 151 L CB 1.932 42.892 42.059 -1.831 0.000 1.259 151 L HN 0.631 nan 8.230 nan 0.000 0.403 152 T N 5.729 120.174 114.554 -0.182 0.000 2.884 152 T HA 0.588 4.938 4.350 -0.000 0.000 0.298 152 T C -0.585 174.120 174.700 0.007 0.000 0.998 152 T CA 0.409 62.466 62.100 -0.072 0.000 1.124 152 T CB 0.101 68.925 68.868 -0.075 0.000 0.931 152 T HN 0.477 nan 8.240 nan 0.000 0.531 153 F N 1.804 121.596 119.950 -0.264 0.000 2.662 153 F HA 0.759 5.286 4.527 0.000 0.000 0.312 153 F C -2.041 173.674 175.800 -0.141 0.000 1.113 153 F CA -2.088 55.781 58.000 -0.219 0.000 0.951 153 F CB 0.918 39.651 39.000 -0.445 0.000 1.344 153 F HN 0.305 nan 8.300 nan 0.000 0.462 154 L N 3.880 125.026 121.223 -0.129 0.000 2.295 154 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 154 L C -2.640 174.163 176.870 -0.111 0.000 1.018 154 L CA -2.618 52.087 54.840 -0.225 0.000 0.841 154 L CB 0.726 42.734 42.059 -0.085 0.000 1.218 154 L HN 0.404 nan 8.230 nan 0.000 0.424 155 P HA 0.093 nan 4.420 nan 0.000 0.258 155 P C -0.971 176.295 177.300 -0.057 0.000 1.172 155 P CA 0.488 63.557 63.100 -0.051 0.000 0.762 155 P CB 0.503 32.080 31.700 -0.206 0.000 0.764 156 S N 1.459 117.200 115.700 0.068 0.000 2.537 156 S HA 0.369 4.839 4.470 -0.000 0.000 0.270 156 S C 0.888 175.553 174.600 0.108 0.000 1.142 156 S CA -0.207 58.007 58.200 0.024 0.000 0.870 156 S CB 0.744 63.990 63.200 0.077 0.000 1.112 156 S HN 0.429 nan 8.310 nan 0.000 0.466 157 T N -0.117 114.484 114.554 0.079 0.000 3.118 157 T HA 0.121 4.471 4.350 -0.000 0.000 0.260 157 T C 0.468 175.272 174.700 0.175 0.000 1.139 157 T CA 0.725 62.938 62.100 0.187 0.000 1.085 157 T CB -0.292 68.680 68.868 0.173 0.000 0.934 157 T HN 0.544 nan 8.240 nan 0.000 0.518 158 D N 1.618 122.098 120.400 0.133 0.000 2.340 158 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 158 D C -0.026 176.346 176.300 0.119 0.000 1.039 158 D CA 0.283 54.352 54.000 0.115 0.000 0.866 158 D CB 0.240 41.081 40.800 0.070 0.000 0.913 158 D HN 0.530 nan 8.370 nan 0.000 0.523 159 D N 0.075 120.565 120.400 0.151 0.000 2.374 159 D HA 0.433 5.073 4.640 -0.000 0.000 0.239 159 D C -0.149 176.269 176.300 0.197 0.000 0.991 159 D CA -0.566 53.460 54.000 0.043 0.000 0.960 159 D CB 1.933 42.722 40.800 -0.019 0.000 1.284 159 D HN -0.072 nan 8.370 nan 0.000 0.512 160 F N -1.086 118.831 119.950 -0.055 0.000 2.619 160 F HA 0.639 5.165 4.527 -0.000 0.000 0.308 160 F C -1.946 173.743 175.800 -0.185 0.000 1.097 160 F CA -1.082 56.954 58.000 0.060 0.000 0.953 160 F CB 0.817 39.922 39.000 0.175 0.000 1.287 160 F HN 0.125 nan 8.300 nan 0.000 0.446 161 Y N 0.311 120.741 120.300 0.217 0.000 2.598 161 Y HA 0.674 5.223 4.550 -0.000 0.000 0.340 161 Y C -0.742 175.296 175.900 0.230 0.000 1.038 161 Y CA -0.993 57.193 58.100 0.143 0.000 1.100 161 Y CB 1.891 40.391 38.460 0.067 0.000 1.281 161 Y HN 0.593 nan 8.280 nan 0.000 0.488 162 D N 0.185 120.826 120.400 0.402 0.000 2.857 162 D HA 0.258 4.898 4.640 -0.000 0.000 0.227 162 D C -1.614 174.815 176.300 0.216 0.000 1.192 162 D CA -0.288 53.892 54.000 0.299 0.000 0.857 162 D CB 2.781 43.738 40.800 0.262 0.000 1.645 162 D HN 0.553 nan 8.370 nan 0.000 0.482 163 c N 2.204 120.805 118.600 0.003 0.000 2.293 163 c HA 0.414 4.983 4.570 -0.000 0.000 0.323 163 c C -0.002 173.933 174.090 -0.258 0.000 1.240 163 c CA -0.414 55.700 56.329 -0.358 0.000 1.497 163 c CB -0.241 41.893 42.510 -0.628 0.000 2.171 163 c HN 0.599 nan 8.230 nan 0.000 0.465 164 E N 4.239 124.289 120.200 -0.251 0.000 2.156 164 E HA 0.639 4.988 4.350 -0.000 0.000 0.279 164 E C -1.269 175.161 176.600 -0.283 0.000 0.965 164 E CA -0.361 55.921 56.400 -0.196 0.000 0.789 164 E CB 1.260 30.889 29.700 -0.118 0.000 1.098 164 E HN 0.617 nan 8.360 nan 0.000 0.397 165 V N 4.354 124.110 119.914 -0.264 0.000 2.531 165 V HA 0.287 4.406 4.120 -0.000 0.000 0.301 165 V C -0.727 175.222 176.094 -0.243 0.000 1.034 165 V CA -0.858 61.258 62.300 -0.306 0.000 0.865 165 V CB 1.843 33.451 31.823 -0.358 0.000 0.995 165 V HN 0.728 nan 8.190 nan 0.000 0.424 166 D N 2.159 122.410 120.400 -0.248 0.000 2.362 166 D HA 0.603 5.243 4.640 -0.000 0.000 0.247 166 D C -1.137 175.021 176.300 -0.237 0.000 1.050 166 D CA -0.170 53.692 54.000 -0.230 0.000 0.839 166 D CB 1.691 42.338 40.800 -0.254 0.000 1.283 166 D HN 0.748 nan 8.370 nan 0.000 0.477 167 H N 1.387 120.258 119.070 -0.332 0.000 2.974 167 H HA 0.234 4.790 4.556 -0.000 0.000 0.366 167 H C -0.041 175.158 175.328 -0.215 0.000 1.155 167 H CA -0.800 55.058 56.048 -0.317 0.000 1.186 167 H CB 0.738 30.357 29.762 -0.240 0.000 1.799 167 H HN 0.485 nan 8.280 nan 0.000 0.541 168 W N 2.260 123.259 121.300 -0.501 0.000 2.389 168 W HA -0.063 4.597 4.660 -0.000 0.000 0.267 168 W C 1.953 178.410 176.519 -0.104 0.000 1.219 168 W CA 0.920 58.095 57.345 -0.282 0.000 1.189 168 W CB 0.225 29.492 29.460 -0.322 0.000 1.129 168 W HN 0.772 nan 8.180 nan 0.000 0.581 169 G N -0.431 108.539 108.800 0.282 0.000 2.939 169 G HA2 0.167 4.127 3.960 -0.000 0.000 0.210 169 G HA3 0.167 4.127 3.960 -0.000 0.000 0.210 169 G C 0.241 175.243 174.900 0.170 0.000 1.160 169 G CA -0.306 44.973 45.100 0.298 0.000 0.770 169 G HN -0.002 nan 8.290 nan 0.000 0.543 170 L N 0.314 121.609 121.223 0.121 0.000 2.325 170 L HA 0.347 4.686 4.340 -0.000 0.000 0.279 170 L C 1.186 178.071 176.870 0.025 0.000 1.054 170 L CA -0.634 54.230 54.840 0.040 0.000 0.804 170 L CB 1.805 43.858 42.059 -0.009 0.000 1.200 170 L HN 0.117 nan 8.230 nan 0.000 0.436 171 E N 1.472 121.679 120.200 0.013 0.000 2.051 171 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 171 E C -0.187 176.410 176.600 -0.005 0.000 0.991 171 E CA 1.156 57.562 56.400 0.011 0.000 0.799 171 E CB 0.205 29.908 29.700 0.004 0.000 0.748 171 E HN 0.677 nan 8.360 nan 0.000 0.449 172 E N 0.191 120.379 120.200 -0.021 0.000 2.408 172 E HA 0.413 4.763 4.350 -0.000 0.000 0.275 172 E C -2.871 173.696 176.600 -0.056 0.000 0.935 172 E CA -2.578 53.800 56.400 -0.036 0.000 0.775 172 E CB 1.452 31.135 29.700 -0.029 0.000 1.277 172 E HN -0.270 nan 8.360 nan 0.000 0.455 173 P HA -0.052 nan 4.420 nan 0.000 0.266 173 P C -1.042 176.208 177.300 -0.083 0.000 1.186 173 P CA -0.236 62.807 63.100 -0.096 0.000 0.767 173 P CB 0.284 31.924 31.700 -0.099 0.000 0.820 174 L N 3.555 124.715 121.223 -0.105 0.000 2.282 174 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 174 L C 0.092 176.906 176.870 -0.093 0.000 1.033 174 L CA -0.275 54.509 54.840 -0.093 0.000 0.807 174 L CB 0.603 42.593 42.059 -0.115 0.000 1.209 174 L HN 0.239 nan 8.230 nan 0.000 0.423 175 R N 4.344 124.814 120.500 -0.051 0.000 2.320 175 R HA 0.407 4.746 4.340 -0.000 0.000 0.319 175 R C -0.996 175.317 176.300 0.020 0.000 0.969 175 R CA -0.720 55.368 56.100 -0.021 0.000 0.857 175 R CB 0.643 30.949 30.300 0.010 0.000 1.160 175 R HN 0.394 nan 8.270 nan 0.000 0.491 176 K N 2.980 123.390 120.400 0.017 0.000 2.183 176 K HA 0.160 4.480 4.320 -0.000 0.000 0.274 176 K C -0.612 176.096 176.600 0.179 0.000 1.009 176 K CA -0.497 55.835 56.287 0.076 0.000 0.888 176 K CB 1.124 33.641 32.500 0.029 0.000 1.078 176 K HN 0.589 nan 8.250 nan 0.000 0.459 177 H N 1.904 121.052 119.070 0.130 0.000 2.472 177 H HA 0.296 4.851 4.556 -0.000 0.000 0.335 177 H C -1.204 174.302 175.328 0.296 0.000 1.136 177 H CA -0.398 55.773 56.048 0.204 0.000 1.264 177 H CB 1.025 30.847 29.762 0.101 0.000 1.486 177 H HN 0.650 nan 8.280 nan 0.000 0.517 178 W N 5.039 126.041 121.300 -0.496 0.000 3.129 178 W HA 0.284 4.944 4.660 -0.001 0.000 0.333 178 W C -1.628 174.750 176.519 -0.235 0.000 1.141 178 W CA -0.516 56.696 57.345 -0.221 0.000 1.224 178 W CB 1.129 30.563 29.460 -0.044 0.000 1.393 178 W HN 0.704 nan 8.180 nan 0.000 0.499 179 E N 5.215 124.988 120.200 -0.712 0.000 2.352 179 E HA 0.302 4.652 4.350 -0.000 0.000 0.280 179 E C -1.500 174.559 176.600 -0.902 0.000 0.930 179 E CA -1.061 55.108 56.400 -0.385 0.000 0.765 179 E CB 1.821 31.551 29.700 0.050 0.000 1.219 179 E HN 0.312 nan 8.360 nan 0.000 0.434 180 F N 2.762 122.406 119.950 -0.510 0.000 2.602 180 F HA 0.070 4.596 4.527 -0.001 0.000 0.367 180 F C -0.050 175.633 175.800 -0.194 0.000 1.126 180 F CA 0.726 58.562 58.000 -0.274 0.000 1.321 180 F CB 0.543 39.637 39.000 0.157 0.000 1.094 180 F HN 0.589 nan 8.300 nan 0.000 0.594 181 E N 3.919 123.389 120.200 -1.217 0.000 2.683 181 E HA 0.191 4.541 4.350 -0.000 0.000 0.389 181 E C -0.979 175.126 176.600 -0.825 0.000 1.040 181 E CA -0.924 54.945 56.400 -0.885 0.000 0.739 181 E CB 0.073 29.502 29.700 -0.451 0.000 1.597 181 E HN 0.601 nan 8.360 nan 0.000 0.381 182 E N 0.000 119.587 120.200 -1.021 0.000 2.725 182 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 182 E CA 0.000 56.165 56.400 -0.391 0.000 0.976 182 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440