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 1ieb_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 EEPLRKTWEF 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 0.000 176.131 176.117 0.023 0.000 1.063 1 I CA 0.000 61.313 61.300 0.021 0.000 1.566 1 I CB 0.000 38.017 38.000 0.028 0.000 1.214 2 K N 1.561 121.975 120.400 0.022 0.000 2.571 2 K HA 0.351 4.671 4.320 0.001 0.000 0.252 2 K C -1.731 174.881 176.600 0.019 0.000 0.956 2 K CA -0.499 55.801 56.287 0.021 0.000 0.822 2 K CB 2.100 34.603 32.500 0.006 0.000 1.286 2 K HN 0.633 nan 8.250 nan 0.000 0.439 3 E N 3.176 123.408 120.200 0.054 0.000 2.115 3 E HA 0.131 4.481 4.350 0.001 0.000 0.282 3 E C -1.090 175.506 176.600 -0.005 0.000 0.987 3 E CA -0.245 56.206 56.400 0.086 0.000 0.797 3 E CB 1.717 31.581 29.700 0.274 0.000 1.086 3 E HN 0.519 nan 8.360 nan 0.000 0.397 4 E N 3.220 123.255 120.200 -0.276 0.000 2.145 4 E HA 0.264 4.614 4.350 0.001 0.000 0.270 4 E C -0.851 175.389 176.600 -0.600 0.000 0.906 4 E CA -0.411 55.825 56.400 -0.274 0.000 0.761 4 E CB 0.718 30.295 29.700 -0.206 0.000 1.116 4 E HN 0.430 nan 8.360 nan 0.000 0.408 5 H N 1.338 120.345 119.070 -0.105 0.000 2.990 5 H HA 0.428 4.984 4.556 0.001 0.000 0.336 5 H C -1.080 174.104 175.328 -0.240 0.000 1.306 5 H CA -0.778 55.122 56.048 -0.246 0.000 1.118 5 H CB 2.308 31.900 29.762 -0.284 0.000 1.856 5 H HN 0.414 nan 8.280 nan 0.000 0.538 6 T N 1.902 116.320 114.554 -0.227 0.000 3.071 6 T HA 0.470 4.821 4.350 0.001 0.000 0.311 6 T C -0.008 174.572 174.700 -0.199 0.000 1.042 6 T CA -0.586 61.416 62.100 -0.163 0.000 1.028 6 T CB 1.213 70.002 68.868 -0.131 0.000 1.068 6 T HN 0.294 nan 8.240 nan 0.000 0.451 7 I N 3.183 123.706 120.570 -0.078 0.000 2.441 7 I HA 0.582 4.752 4.170 0.001 0.000 0.295 7 I C -0.517 175.544 176.117 -0.094 0.000 0.994 7 I CA -1.001 60.301 61.300 0.004 0.000 1.144 7 I CB 1.606 39.703 38.000 0.160 0.000 1.314 7 I HN 0.471 nan 8.210 nan 0.000 0.445 8 I N 5.093 125.562 120.570 -0.168 0.000 2.545 8 I HA 0.286 4.456 4.170 0.001 0.000 0.292 8 I C -0.565 175.224 176.117 -0.547 0.000 1.040 8 I CA -0.614 60.520 61.300 -0.276 0.000 1.068 8 I CB 2.193 40.078 38.000 -0.191 0.000 1.251 8 I HN 0.576 nan 8.210 nan 0.000 0.424 9 Q N 5.738 125.135 119.800 -0.672 0.000 2.425 9 Q HA 0.663 5.003 4.340 0.001 0.000 0.254 9 Q C -1.346 174.297 176.000 -0.595 0.000 1.032 9 Q CA -0.594 54.613 55.803 -0.993 0.000 0.798 9 Q CB 1.521 29.644 28.738 -1.025 0.000 1.210 9 Q HN 0.784 nan 8.270 nan 0.000 0.491 10 A N 4.521 127.036 122.820 -0.509 0.000 2.304 10 A HA 0.634 4.954 4.320 0.001 0.000 0.323 10 A C -0.853 176.547 177.584 -0.308 0.000 1.195 10 A CA -0.530 51.340 52.037 -0.278 0.000 0.826 10 A CB 0.809 19.733 19.000 -0.127 0.000 1.184 10 A HN 0.853 nan 8.150 nan 0.000 0.496 11 E N 0.978 121.094 120.200 -0.141 0.000 2.390 11 E HA 0.764 5.114 4.350 0.001 0.000 0.277 11 E C -1.372 175.336 176.600 0.180 0.000 0.939 11 E CA -0.656 55.705 56.400 -0.065 0.000 0.769 11 E CB 1.934 31.610 29.700 -0.040 0.000 1.251 11 E HN 0.890 nan 8.360 nan 0.000 0.450 12 F N -0.448 119.583 119.950 0.135 0.000 2.741 12 F HA 0.719 5.247 4.527 0.001 0.000 0.313 12 F C -2.297 173.632 175.800 0.216 0.000 1.153 12 F CA -1.333 56.757 58.000 0.150 0.000 0.931 12 F CB 1.342 40.417 39.000 0.125 0.000 1.335 12 F HN 0.517 nan 8.300 nan 0.000 0.460 13 Y N 2.493 123.103 120.300 0.517 0.000 2.396 13 Y HA 0.712 5.262 4.550 0.001 0.000 0.332 13 Y C -2.117 173.961 175.900 0.297 0.000 1.034 13 Y CA -1.382 56.932 58.100 0.356 0.000 1.057 13 Y CB 1.935 40.506 38.460 0.186 0.000 1.220 13 Y HN 0.962 nan 8.280 nan 0.000 0.440 14 L N 7.022 128.035 121.223 -0.351 0.000 2.356 14 L HA 0.693 5.034 4.340 0.001 0.000 0.277 14 L C -1.961 174.701 176.870 -0.347 0.000 0.996 14 L CA -0.299 54.376 54.840 -0.275 0.000 0.822 14 L CB 1.168 43.103 42.059 -0.208 0.000 1.256 14 L HN 0.718 nan 8.230 nan 0.000 0.413 15 L N 6.276 127.387 121.223 -0.187 0.000 2.352 15 L HA 0.603 4.943 4.340 0.001 0.000 0.269 15 L C -1.173 175.634 176.870 -0.105 0.000 1.034 15 L CA -1.504 53.270 54.840 -0.110 0.000 0.806 15 L CB 1.823 43.871 42.059 -0.019 0.000 1.244 15 L HN 0.575 nan 8.230 nan 0.000 0.447 16 P HA -0.086 nan 4.420 nan 0.000 0.222 16 P C 0.465 177.748 177.300 -0.028 0.000 1.153 16 P CA 0.813 63.882 63.100 -0.053 0.000 0.798 16 P CB 0.152 31.811 31.700 -0.067 0.000 0.796 17 D N 1.142 121.525 120.400 -0.027 0.000 2.369 17 D HA -0.171 4.469 4.640 0.001 0.000 0.213 17 D C 0.317 176.608 176.300 -0.014 0.000 0.982 17 D CA 0.879 54.884 54.000 0.010 0.000 0.931 17 D CB -0.784 40.034 40.800 0.030 0.000 0.889 17 D HN 0.233 nan 8.370 nan 0.000 0.487 18 K N -0.004 120.346 120.400 -0.084 0.000 3.730 18 K HA -0.274 4.046 4.320 0.001 0.000 0.276 18 K C -0.681 175.893 176.600 -0.043 0.000 0.904 18 K CA 0.430 56.682 56.287 -0.059 0.000 0.741 18 K CB -1.399 31.179 32.500 0.130 0.000 1.542 18 K HN 0.470 nan 8.250 nan 0.000 0.446 19 R N -1.163 119.200 120.500 -0.229 0.000 2.510 19 R HA 0.558 4.898 4.340 0.001 0.000 0.294 19 R C 0.114 176.406 176.300 -0.014 0.000 1.056 19 R CA -0.706 55.388 56.100 -0.010 0.000 0.918 19 R CB 1.635 31.986 30.300 0.084 0.000 1.187 19 R HN 0.103 nan 8.270 nan 0.000 0.437 20 G N 1.066 109.956 108.800 0.150 0.000 2.606 20 G HA2 0.557 4.517 3.960 0.001 0.000 0.262 20 G HA3 0.557 4.517 3.960 0.001 0.000 0.262 20 G C -1.065 173.664 174.900 -0.285 0.000 1.394 20 G CA -0.543 44.627 45.100 0.118 0.000 1.044 20 G HN 0.718 nan 8.290 nan 0.000 0.553 21 E N -2.158 117.824 120.200 -0.363 0.000 2.552 21 E HA 0.344 4.694 4.350 0.001 0.000 0.297 21 E C -2.462 174.082 176.600 -0.092 0.000 1.038 21 E CA -0.690 55.500 56.400 -0.349 0.000 0.856 21 E CB 1.505 30.700 29.700 -0.842 0.000 1.222 21 E HN 0.332 nan 8.360 nan 0.000 0.422 22 F N 6.266 126.179 119.950 -0.063 0.000 2.612 22 F HA 0.565 5.093 4.527 0.001 0.000 0.332 22 F C -1.266 174.509 175.800 -0.041 0.000 1.167 22 F CA -0.315 57.674 58.000 -0.019 0.000 0.970 22 F CB 1.146 40.179 39.000 0.055 0.000 1.234 22 F HN 0.569 nan 8.300 nan 0.000 0.453 23 M N 3.621 123.021 119.600 -0.333 0.000 2.664 23 M HA 0.723 5.203 4.480 0.001 0.000 0.279 23 M C -2.183 173.879 176.300 -0.396 0.000 1.275 23 M CA -0.642 54.479 55.300 -0.298 0.000 0.829 23 M CB 2.578 35.104 32.600 -0.124 0.000 1.727 23 M HN 0.255 nan 8.290 nan 0.000 0.459 24 F N 0.373 119.842 119.950 -0.801 0.000 2.532 24 F HA 0.638 5.166 4.527 0.001 0.000 0.321 24 F C -0.606 175.036 175.800 -0.262 0.000 1.089 24 F CA -0.581 57.091 58.000 -0.546 0.000 0.926 24 F CB 1.718 40.356 39.000 -0.604 0.000 1.168 24 F HN 0.661 nan 8.300 nan 0.000 0.459 25 D N 2.209 122.619 120.400 0.016 0.000 2.498 25 D HA 0.258 4.898 4.640 0.001 0.000 0.247 25 D C -1.813 174.583 176.300 0.160 0.000 1.070 25 D CA -0.249 53.792 54.000 0.069 0.000 0.842 25 D CB 1.856 42.651 40.800 -0.009 0.000 1.361 25 D HN 0.348 nan 8.370 nan 0.000 0.484 26 F N 3.008 122.989 119.950 0.052 0.000 2.445 26 F HA 0.207 4.735 4.527 0.001 0.000 0.348 26 F C -0.114 175.732 175.800 0.077 0.000 1.125 26 F CA -0.616 57.420 58.000 0.060 0.000 0.983 26 F CB 0.706 39.728 39.000 0.037 0.000 1.198 26 F HN 0.294 nan 8.300 nan 0.000 0.436 27 D N 4.073 124.252 120.400 -0.369 0.000 2.860 27 D HA -0.196 4.445 4.640 0.001 0.000 0.229 27 D C 1.201 177.490 176.300 -0.018 0.000 1.169 27 D CA 1.933 55.808 54.000 -0.207 0.000 0.737 27 D CB -1.165 39.519 40.800 -0.194 0.000 1.080 27 D HN 1.155 nan 8.370 nan 0.000 0.424 28 G N -1.431 107.380 108.800 0.019 0.000 2.238 28 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 28 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 28 G C -0.311 174.659 174.900 0.117 0.000 0.996 28 G CA 0.040 45.179 45.100 0.066 0.000 0.632 28 G HN 0.430 nan 8.290 nan 0.000 0.503 29 D N 0.960 121.451 120.400 0.152 0.000 2.185 29 D HA 0.384 5.025 4.640 0.001 0.000 0.247 29 D C 0.005 176.419 176.300 0.189 0.000 1.027 29 D CA -0.478 53.623 54.000 0.168 0.000 0.861 29 D CB 1.901 42.812 40.800 0.184 0.000 1.202 29 D HN 0.400 nan 8.370 nan 0.000 0.453 30 E N 1.880 122.183 120.200 0.172 0.000 2.417 30 E HA -0.005 4.345 4.350 0.001 0.000 0.261 30 E C 0.728 177.470 176.600 0.237 0.000 1.000 30 E CA -0.099 56.401 56.400 0.167 0.000 0.919 30 E CB 0.570 30.365 29.700 0.158 0.000 0.955 30 E HN 0.429 nan 8.360 nan 0.000 0.455 31 I N 5.134 125.814 120.570 0.183 0.000 2.339 31 I HA 0.017 4.188 4.170 0.001 0.000 0.245 31 I C 0.590 176.939 176.117 0.385 0.000 1.096 31 I CA 0.635 62.052 61.300 0.195 0.000 1.408 31 I CB -0.082 38.036 38.000 0.197 0.000 1.092 31 I HN 0.496 nan 8.210 nan 0.000 0.423 32 F N -0.565 119.394 119.950 0.014 0.000 2.900 32 F HA 0.477 5.004 4.527 0.001 0.000 0.321 32 F C -1.122 174.657 175.800 -0.034 0.000 1.160 32 F CA -1.245 56.663 58.000 -0.153 0.000 0.890 32 F CB 0.862 39.356 39.000 -0.842 0.000 1.334 32 F HN -0.018 nan 8.300 nan 0.000 0.459 33 H N -0.223 118.858 119.070 0.017 0.000 3.037 33 H HA 0.754 5.310 4.556 0.001 0.000 0.355 33 H C -2.165 173.256 175.328 0.156 0.000 1.263 33 H CA -0.964 55.072 56.048 -0.020 0.000 1.129 33 H CB 1.314 31.070 29.762 -0.010 0.000 1.861 33 H HN 0.740 nan 8.280 nan 0.000 0.546 34 V N 1.341 121.326 119.914 0.118 0.000 2.716 34 V HA 0.104 4.224 4.120 0.001 0.000 0.304 34 V C 0.369 176.474 176.094 0.019 0.000 1.053 34 V CA -0.518 61.809 62.300 0.045 0.000 0.984 34 V CB 1.528 33.454 31.823 0.171 0.000 1.021 34 V HN 0.794 nan 8.190 nan 0.000 0.467 35 D N 3.253 123.637 120.400 -0.027 0.000 2.456 35 D HA 0.182 4.822 4.640 0.001 0.000 0.219 35 D C 1.107 177.454 176.300 0.078 0.000 1.126 35 D CA -0.387 53.644 54.000 0.051 0.000 0.890 35 D CB 0.914 41.724 40.800 0.017 0.000 1.025 35 D HN 0.310 nan 8.370 nan 0.000 0.511 36 I N 2.487 123.125 120.570 0.113 0.000 2.399 36 I HA -0.227 3.943 4.170 0.001 0.000 0.254 36 I C 1.911 178.077 176.117 0.081 0.000 1.146 36 I CA 1.070 62.430 61.300 0.099 0.000 1.412 36 I CB -0.697 37.378 38.000 0.124 0.000 1.076 36 I HN 0.558 nan 8.210 nan 0.000 0.432 37 E N 1.386 121.637 120.200 0.085 0.000 2.021 37 E HA -0.174 4.176 4.350 0.001 0.000 0.191 37 E C 1.912 178.544 176.600 0.054 0.000 0.971 37 E CA 0.637 57.080 56.400 0.072 0.000 0.825 37 E CB 0.147 29.895 29.700 0.080 0.000 0.788 37 E HN 0.061 nan 8.360 nan 0.000 0.460 38 K N 0.679 121.110 120.400 0.051 0.000 2.360 38 K HA -0.039 4.282 4.320 0.001 0.000 0.201 38 K C 0.521 177.137 176.600 0.027 0.000 1.046 38 K CA 0.917 57.226 56.287 0.037 0.000 0.940 38 K CB -0.239 32.282 32.500 0.036 0.000 0.748 38 K HN 0.183 nan 8.250 nan 0.000 0.465 39 S N 0.702 116.419 115.700 0.029 0.000 3.797 39 S HA -0.196 4.274 4.470 0.001 0.000 0.374 39 S C -0.931 173.675 174.600 0.010 0.000 0.970 39 S CA 0.881 59.093 58.200 0.019 0.000 1.177 39 S CB -1.608 61.599 63.200 0.011 0.000 0.891 39 S HN 0.537 nan 8.310 nan 0.000 0.491 40 E N -0.013 120.190 120.200 0.005 0.000 2.331 40 E HA 0.570 4.921 4.350 0.001 0.000 0.275 40 E C -0.661 175.911 176.600 -0.046 0.000 0.895 40 E CA -1.167 55.228 56.400 -0.008 0.000 0.753 40 E CB 1.176 30.875 29.700 -0.001 0.000 1.216 40 E HN 0.132 nan 8.360 nan 0.000 0.434 41 T N 2.840 117.367 114.554 -0.045 0.000 2.834 41 T HA 0.210 4.561 4.350 0.001 0.000 0.298 41 T C 0.065 174.626 174.700 -0.231 0.000 0.966 41 T CA -0.186 61.816 62.100 -0.164 0.000 1.141 41 T CB 0.053 68.776 68.868 -0.241 0.000 0.905 41 T HN 0.329 nan 8.240 nan 0.000 0.535 42 I N 3.576 123.944 120.570 -0.337 0.000 2.460 42 I HA 0.247 4.418 4.170 0.001 0.000 0.277 42 I C -0.266 175.786 176.117 -0.109 0.000 1.057 42 I CA -1.467 59.708 61.300 -0.208 0.000 1.179 42 I CB -0.200 37.622 38.000 -0.297 0.000 1.329 42 I HN 0.699 nan 8.210 nan 0.000 0.478 43 W N 4.180 125.591 121.300 0.186 0.000 2.209 43 W HA 0.089 4.749 4.660 0.001 0.000 0.344 43 W C 1.924 178.633 176.519 0.317 0.000 1.285 43 W CA -0.118 57.427 57.345 0.333 0.000 1.267 43 W CB 0.397 30.050 29.460 0.322 0.000 1.167 43 W HN 0.449 nan 8.180 nan 0.000 0.574 44 R N 1.431 122.301 120.500 0.615 0.000 2.075 44 R HA 0.061 4.402 4.340 0.001 0.000 0.232 44 R C -0.056 176.344 176.300 0.166 0.000 1.126 44 R CA 1.485 57.821 56.100 0.393 0.000 0.963 44 R CB -0.496 30.091 30.300 0.477 0.000 0.858 44 R HN 0.517 nan 8.270 nan 0.000 0.435 45 L N 0.808 121.995 121.223 -0.059 0.000 2.376 45 L HA 0.333 4.673 4.340 0.001 0.000 0.275 45 L C 0.564 177.223 176.870 -0.351 0.000 0.987 45 L CA -0.771 53.805 54.840 -0.441 0.000 0.828 45 L CB 1.993 43.469 42.059 -0.972 0.000 1.249 45 L HN -0.044 nan 8.230 nan 0.000 0.409 46 E N 1.910 122.036 120.200 -0.123 0.000 2.187 46 E HA -0.260 4.090 4.350 0.001 0.000 0.199 46 E C 1.784 178.321 176.600 -0.104 0.000 1.004 46 E CA 1.794 58.176 56.400 -0.030 0.000 0.813 46 E CB 0.153 29.838 29.700 -0.025 0.000 0.736 46 E HN 0.707 nan 8.360 nan 0.000 0.468 47 E N -0.596 119.487 120.200 -0.194 0.000 2.267 47 E HA -0.221 4.129 4.350 0.001 0.000 0.197 47 E C 1.526 178.169 176.600 0.071 0.000 0.998 47 E CA 0.868 57.212 56.400 -0.093 0.000 0.830 47 E CB -0.462 29.188 29.700 -0.084 0.000 0.751 47 E HN 0.256 nan 8.360 nan 0.000 0.491 48 F N 2.182 122.115 119.950 -0.029 0.000 2.102 48 F HA 0.004 4.532 4.527 0.001 0.000 0.298 48 F C 2.845 178.257 175.800 -0.646 0.000 1.105 48 F CA 0.471 58.366 58.000 -0.175 0.000 1.239 48 F CB -1.313 37.659 39.000 -0.047 0.000 0.991 48 F HN 0.096 nan 8.300 nan 0.000 0.474 49 A N 0.611 122.992 122.820 -0.731 0.000 2.054 49 A HA -0.287 4.033 4.320 0.001 0.000 0.223 49 A C 2.116 179.380 177.584 -0.533 0.000 1.169 49 A CA 2.203 53.670 52.037 -0.950 0.000 0.655 49 A CB -1.078 17.663 19.000 -0.432 0.000 0.812 49 A HN 0.565 nan 8.150 nan 0.000 0.462 50 K N -2.377 117.792 120.400 -0.386 0.000 2.458 50 K HA 0.199 4.519 4.320 0.001 0.000 0.194 50 K C 0.425 176.621 176.600 -0.674 0.000 1.024 50 K CA 0.585 56.587 56.287 -0.475 0.000 1.108 50 K CB -0.154 32.039 32.500 -0.511 0.000 0.846 50 K HN 0.400 nan 8.250 nan 0.000 0.518 51 F N 0.559 120.328 119.950 -0.302 0.000 2.747 51 F HA 0.396 4.923 4.527 0.001 0.000 0.305 51 F C 0.702 176.353 175.800 -0.249 0.000 1.065 51 F CA -0.302 57.557 58.000 -0.235 0.000 1.230 51 F CB 1.156 40.038 39.000 -0.197 0.000 1.027 51 F HN 0.114 nan 8.300 nan 0.000 0.607 52 A N -0.268 122.423 122.820 -0.215 0.000 2.593 52 A HA 0.748 5.069 4.320 0.001 0.000 0.290 52 A C -1.000 176.491 177.584 -0.155 0.000 1.126 52 A CA -0.247 51.704 52.037 -0.142 0.000 0.695 52 A CB 1.088 20.052 19.000 -0.059 0.000 1.290 52 A HN 0.087 nan 8.150 nan 0.000 0.414 53 S N -0.236 115.498 115.700 0.058 0.000 2.619 53 S HA 0.689 5.160 4.470 0.001 0.000 0.280 53 S C -1.287 173.409 174.600 0.161 0.000 1.150 53 S CA -0.374 57.919 58.200 0.154 0.000 0.978 53 S CB 1.054 64.273 63.200 0.032 0.000 1.041 53 S HN 1.410 nan 8.310 nan 0.000 0.485 54 F N 2.771 122.702 119.950 -0.031 0.000 2.426 54 F HA 0.570 5.098 4.527 0.001 0.000 0.348 54 F C 0.144 175.868 175.800 -0.127 0.000 1.124 54 F CA -0.757 57.126 58.000 -0.196 0.000 1.008 54 F CB 1.557 40.205 39.000 -0.586 0.000 1.139 54 F HN 0.818 nan 8.300 nan 0.000 0.452 55 E N 5.183 124.975 120.200 -0.679 0.000 2.081 55 E HA 0.273 4.623 4.350 0.001 0.000 0.270 55 E C 0.732 176.989 176.600 -0.572 0.000 1.180 55 E CA 0.379 56.496 56.400 -0.471 0.000 0.926 55 E CB 0.804 30.276 29.700 -0.379 0.000 1.035 55 E HN 0.700 nan 8.360 nan 0.000 0.418 56 A N 5.033 127.737 122.820 -0.193 0.000 2.139 56 A HA -0.234 4.086 4.320 0.001 0.000 0.221 56 A C 1.718 179.258 177.584 -0.072 0.000 1.159 56 A CA 1.245 53.279 52.037 -0.005 0.000 0.662 56 A CB -0.398 18.623 19.000 0.034 0.000 0.796 56 A HN 0.659 nan 8.150 nan 0.000 0.463 57 Q N -0.586 119.129 119.800 -0.142 0.000 2.119 57 Q HA -0.118 4.222 4.340 0.001 0.000 0.201 57 Q C 2.274 178.192 176.000 -0.136 0.000 0.972 57 Q CA 1.404 57.141 55.803 -0.110 0.000 0.847 57 Q CB -1.111 27.564 28.738 -0.103 0.000 0.903 57 Q HN 0.656 nan 8.270 nan 0.000 0.433 58 G N 1.169 109.829 108.800 -0.233 0.000 2.556 58 G HA2 -0.314 3.646 3.960 0.001 0.000 0.220 58 G HA3 -0.314 3.646 3.960 0.001 0.000 0.220 58 G C 1.550 176.333 174.900 -0.195 0.000 1.156 58 G CA 1.879 46.855 45.100 -0.208 0.000 0.766 58 G HN 0.490 nan 8.290 nan 0.000 0.583 59 A N 0.611 123.249 122.820 -0.303 0.000 1.835 59 A HA 0.051 4.372 4.320 0.001 0.000 0.215 59 A C 2.462 179.948 177.584 -0.163 0.000 1.199 59 A CA 1.590 53.252 52.037 -0.625 0.000 0.615 59 A CB -0.718 17.941 19.000 -0.568 0.000 0.838 59 A HN 0.355 nan 8.150 nan 0.000 0.444 60 L N -0.571 120.609 121.223 -0.072 0.000 2.123 60 L HA -0.340 4.000 4.340 0.001 0.000 0.217 60 L C 2.992 179.856 176.870 -0.009 0.000 1.081 60 L CA 1.573 56.404 54.840 -0.014 0.000 0.772 60 L CB -0.424 41.627 42.059 -0.014 0.000 0.890 60 L HN 0.487 nan 8.230 nan 0.000 0.437 61 A N -0.656 122.149 122.820 -0.024 0.000 1.897 61 A HA -0.191 4.129 4.320 0.001 0.000 0.215 61 A C 2.073 179.674 177.584 0.029 0.000 1.181 61 A CA 1.896 53.931 52.037 -0.004 0.000 0.620 61 A CB -0.537 18.457 19.000 -0.011 0.000 0.821 61 A HN 0.421 nan 8.150 nan 0.000 0.443 62 N N 0.085 118.823 118.700 0.064 0.000 2.142 62 N HA -0.073 4.667 4.740 0.001 0.000 0.186 62 N C 1.480 177.068 175.510 0.131 0.000 1.023 62 N CA 1.164 54.299 53.050 0.141 0.000 0.852 62 N CB -0.244 38.420 38.487 0.296 0.000 0.998 62 N HN 0.357 nan 8.380 nan 0.000 0.424 63 I N 0.804 121.450 120.570 0.127 0.000 2.361 63 I HA -0.173 3.998 4.170 0.001 0.000 0.251 63 I C 2.081 178.180 176.117 -0.029 0.000 1.133 63 I CA 0.688 62.043 61.300 0.092 0.000 1.413 63 I CB -1.313 36.754 38.000 0.111 0.000 1.073 63 I HN 0.062 nan 8.210 nan 0.000 0.424 64 A N 0.717 123.520 122.820 -0.028 0.000 1.883 64 A HA -0.171 4.149 4.320 0.001 0.000 0.217 64 A C 2.505 180.053 177.584 -0.060 0.000 1.186 64 A CA 2.050 54.047 52.037 -0.067 0.000 0.624 64 A CB -0.931 18.049 19.000 -0.033 0.000 0.822 64 A HN 0.254 nan 8.150 nan 0.000 0.444 65 V N 0.727 120.636 119.914 -0.008 0.000 2.358 65 V HA -0.195 3.925 4.120 0.001 0.000 0.246 65 V C 1.907 178.010 176.094 0.014 0.000 1.047 65 V CA 2.065 64.370 62.300 0.008 0.000 1.035 65 V CB -0.844 31.001 31.823 0.037 0.000 0.658 65 V HN 0.507 nan 8.190 nan 0.000 0.452 66 D N -0.193 120.229 120.400 0.037 0.000 2.309 66 D HA -0.137 4.504 4.640 0.001 0.000 0.212 66 D C 2.096 178.418 176.300 0.037 0.000 0.968 66 D CA 0.753 54.800 54.000 0.079 0.000 0.882 66 D CB -0.141 40.752 40.800 0.155 0.000 0.918 66 D HN 0.290 nan 8.370 nan 0.000 0.503 67 K N 1.006 121.326 120.400 -0.133 0.000 2.076 67 K HA 0.038 4.358 4.320 0.001 0.000 0.204 67 K C 1.883 178.432 176.600 -0.085 0.000 1.051 67 K CA 0.765 56.865 56.287 -0.312 0.000 0.949 67 K CB -0.008 32.169 32.500 -0.538 0.000 0.726 67 K HN 0.032 nan 8.250 nan 0.000 0.443 68 A N 2.093 124.881 122.820 -0.053 0.000 1.845 68 A HA -0.201 4.120 4.320 0.001 0.000 0.215 68 A C 1.859 179.455 177.584 0.020 0.000 1.195 68 A CA 1.799 53.830 52.037 -0.011 0.000 0.616 68 A CB -0.777 18.219 19.000 -0.008 0.000 0.832 68 A HN 0.371 nan 8.150 nan 0.000 0.443 69 N N 0.007 118.726 118.700 0.031 0.000 2.091 69 N HA -0.201 4.539 4.740 0.001 0.000 0.193 69 N C 1.526 177.072 175.510 0.060 0.000 1.021 69 N CA 1.680 54.758 53.050 0.046 0.000 0.862 69 N CB -0.748 37.772 38.487 0.054 0.000 1.018 69 N HN 0.451 nan 8.380 nan 0.000 0.429 70 L N 1.362 122.639 121.223 0.090 0.000 2.127 70 L HA -0.118 4.223 4.340 0.001 0.000 0.211 70 L C 1.290 178.208 176.870 0.080 0.000 1.089 70 L CA 1.845 56.751 54.840 0.109 0.000 0.757 70 L CB -0.511 41.665 42.059 0.196 0.000 0.899 70 L HN 0.036 nan 8.230 nan 0.000 0.434 71 D N -1.081 119.360 120.400 0.068 0.000 2.194 71 D HA -0.088 4.552 4.640 0.001 0.000 0.204 71 D C 2.290 178.610 176.300 0.034 0.000 0.964 71 D CA 1.252 55.282 54.000 0.050 0.000 0.846 71 D CB 0.103 40.928 40.800 0.042 0.000 0.962 71 D HN 0.311 nan 8.370 nan 0.000 0.490 72 V N 1.398 121.331 119.914 0.032 0.000 2.244 72 V HA -0.229 3.891 4.120 0.001 0.000 0.244 72 V C 2.531 178.638 176.094 0.023 0.000 1.042 72 V CA 1.188 63.503 62.300 0.024 0.000 1.006 72 V CB -0.304 31.533 31.823 0.024 0.000 0.641 72 V HN 0.165 nan 8.190 nan 0.000 0.446 73 M N -0.305 119.312 119.600 0.029 0.000 2.149 73 M HA -0.205 4.275 4.480 0.001 0.000 0.261 73 M C 2.143 178.454 176.300 0.018 0.000 1.064 73 M CA 1.703 57.017 55.300 0.024 0.000 1.102 73 M CB -1.267 31.351 32.600 0.031 0.000 1.369 73 M HN 0.281 nan 8.290 nan 0.000 0.408 74 K N -0.153 120.261 120.400 0.023 0.000 2.211 74 K HA -0.139 4.181 4.320 0.001 0.000 0.203 74 K C 1.962 178.567 176.600 0.008 0.000 1.050 74 K CA 0.947 57.243 56.287 0.015 0.000 0.945 74 K CB 0.140 32.653 32.500 0.021 0.000 0.732 74 K HN 0.352 nan 8.250 nan 0.000 0.451 75 E N 0.226 120.432 120.200 0.011 0.000 2.086 75 E HA -0.121 4.229 4.350 0.001 0.000 0.190 75 E C 1.878 178.480 176.600 0.004 0.000 0.975 75 E CA 0.351 56.755 56.400 0.007 0.000 0.813 75 E CB 0.153 29.858 29.700 0.009 0.000 0.768 75 E HN 0.140 nan 8.360 nan 0.000 0.457 76 R N 0.658 121.161 120.500 0.005 0.000 2.341 76 R HA -0.060 4.280 4.340 0.001 0.000 0.213 76 R C 0.788 177.086 176.300 -0.002 0.000 1.082 76 R CA 1.433 57.534 56.100 0.002 0.000 1.017 76 R CB 0.070 30.373 30.300 0.004 0.000 0.860 76 R HN 0.037 nan 8.270 nan 0.000 0.473 77 S N -0.933 114.765 115.700 -0.003 0.000 2.902 77 S HA 0.090 4.560 4.470 0.001 0.000 0.250 77 S C 0.050 174.644 174.600 -0.010 0.000 1.046 77 S CA -0.336 57.859 58.200 -0.008 0.000 1.069 77 S CB 0.001 63.195 63.200 -0.010 0.000 0.967 77 S HN 0.497 nan 8.310 nan 0.000 0.530 78 N N 2.660 121.355 118.700 -0.009 0.000 2.741 78 N HA -0.264 4.477 4.740 0.001 0.000 0.251 78 N C -0.473 175.029 175.510 -0.014 0.000 1.112 78 N CA 1.115 54.158 53.050 -0.011 0.000 0.750 78 N CB -1.887 36.593 38.487 -0.013 0.000 1.119 78 N HN 0.862 nan 8.380 nan 0.000 0.561 79 N N -1.398 117.294 118.700 -0.012 0.000 2.725 79 N HA -0.166 4.575 4.740 0.001 0.000 0.249 79 N C -1.046 174.448 175.510 -0.026 0.000 1.103 79 N CA 1.074 54.114 53.050 -0.017 0.000 0.707 79 N CB -1.157 37.320 38.487 -0.017 0.000 1.043 79 N HN 0.316 nan 8.380 nan 0.000 0.553 80 T N 2.117 116.656 114.554 -0.024 0.000 2.743 80 T HA 0.222 4.573 4.350 0.001 0.000 0.290 80 T C -1.685 172.994 174.700 -0.036 0.000 0.908 80 T CA -0.701 61.381 62.100 -0.030 0.000 1.092 80 T CB 0.707 69.560 68.868 -0.026 0.000 0.882 80 T HN 0.063 nan 8.240 nan 0.000 0.531 81 P HA 0.249 nan 4.420 nan 0.000 0.280 81 P C -0.049 177.218 177.300 -0.055 0.000 1.300 81 P CA -0.457 62.607 63.100 -0.060 0.000 0.785 81 P CB 0.748 32.398 31.700 -0.084 0.000 0.874 82 D N 1.833 122.206 120.400 -0.044 0.000 2.335 82 D HA 0.145 4.785 4.640 0.001 0.000 0.236 82 D C 0.542 176.822 176.300 -0.034 0.000 1.297 82 D CA 0.168 54.148 54.000 -0.033 0.000 0.906 82 D CB 0.975 41.763 40.800 -0.020 0.000 1.164 82 D HN 0.421 nan 8.370 nan 0.000 0.469 83 A N 0.856 123.666 122.820 -0.017 0.000 2.296 83 A HA 0.310 4.631 4.320 0.001 0.000 0.264 83 A C -0.249 177.342 177.584 0.011 0.000 1.097 83 A CA -0.334 51.697 52.037 -0.011 0.000 0.811 83 A CB 0.154 19.154 19.000 0.000 0.000 1.072 83 A HN 0.610 nan 8.150 nan 0.000 0.495 84 N N -0.772 117.938 118.700 0.017 0.000 2.408 84 N HA 0.456 5.197 4.740 0.001 0.000 0.280 84 N C -1.271 174.313 175.510 0.123 0.000 1.002 84 N CA -0.480 52.606 53.050 0.061 0.000 0.907 84 N CB 1.910 40.382 38.487 -0.024 0.000 1.161 84 N HN 0.248 nan 8.380 nan 0.000 0.488 85 V N 1.711 121.749 119.914 0.207 0.000 2.339 85 V HA 0.450 4.570 4.120 0.001 0.000 0.261 85 V C 0.570 176.814 176.094 0.250 0.000 1.058 85 V CA -0.981 61.426 62.300 0.178 0.000 0.897 85 V CB 0.149 32.050 31.823 0.130 0.000 1.052 85 V HN 0.836 nan 8.190 nan 0.000 0.480 86 A N 9.169 132.111 122.820 0.203 0.000 2.540 86 A HA 0.410 4.731 4.320 0.001 0.000 0.239 86 A C -1.640 175.983 177.584 0.065 0.000 1.061 86 A CA -0.572 51.588 52.037 0.205 0.000 0.758 86 A CB -0.213 18.849 19.000 0.102 0.000 0.991 86 A HN 0.658 nan 8.150 nan 0.000 0.502 87 P HA 0.182 nan 4.420 nan 0.000 0.276 87 P C -0.659 176.569 177.300 -0.121 0.000 1.244 87 P CA -0.341 62.697 63.100 -0.103 0.000 0.801 87 P CB 0.940 32.401 31.700 -0.398 0.000 1.006 88 E N 1.271 121.393 120.200 -0.131 0.000 2.133 88 E HA 0.374 4.724 4.350 0.001 0.000 0.274 88 E C -1.064 175.414 176.600 -0.203 0.000 0.930 88 E CA -0.806 55.509 56.400 -0.142 0.000 0.770 88 E CB 1.210 30.835 29.700 -0.125 0.000 1.104 88 E HN 0.143 nan 8.360 nan 0.000 0.403 89 V N 3.175 122.984 119.914 -0.175 0.000 2.732 89 V HA 0.565 4.686 4.120 0.001 0.000 0.310 89 V C -0.194 175.833 176.094 -0.111 0.000 1.053 89 V CA -0.552 61.636 62.300 -0.187 0.000 0.957 89 V CB 2.001 33.705 31.823 -0.198 0.000 1.018 89 V HN 0.793 nan 8.190 nan 0.000 0.452 90 T N 1.844 116.352 114.554 -0.077 0.000 3.705 90 T HA 0.288 4.639 4.350 0.001 0.000 0.342 90 T C -0.869 173.862 174.700 0.051 0.000 1.043 90 T CA -0.440 61.666 62.100 0.011 0.000 1.071 90 T CB 1.372 70.270 68.868 0.050 0.000 1.124 90 T HN 0.411 nan 8.240 nan 0.000 0.467 91 V N 5.460 125.422 119.914 0.079 0.000 2.406 91 V HA 0.756 4.877 4.120 0.001 0.000 0.272 91 V C 0.153 176.321 176.094 0.123 0.000 1.043 91 V CA -0.636 61.729 62.300 0.109 0.000 0.915 91 V CB 0.398 32.331 31.823 0.183 0.000 0.988 91 V HN 0.788 nan 8.190 nan 0.000 0.466 92 L N 2.616 123.849 121.223 0.016 0.000 2.415 92 L HA 0.915 5.255 4.340 0.001 0.000 0.256 92 L C 0.020 176.778 176.870 -0.186 0.000 1.010 92 L CA -0.729 54.095 54.840 -0.026 0.000 0.826 92 L CB 2.351 44.466 42.059 0.093 0.000 1.405 92 L HN 0.538 nan 8.230 nan 0.000 0.410 93 S N 0.183 115.769 115.700 -0.190 0.000 2.592 93 S HA 0.332 4.802 4.470 0.001 0.000 0.271 93 S C 0.745 175.352 174.600 0.011 0.000 1.326 93 S CA -0.589 57.517 58.200 -0.158 0.000 1.024 93 S CB 1.506 64.689 63.200 -0.028 0.000 0.921 93 S HN 0.937 nan 8.310 nan 0.000 0.527 94 R N 0.773 121.300 120.500 0.045 0.000 2.189 94 R HA 0.001 4.342 4.340 0.001 0.000 0.218 94 R C 0.151 176.482 176.300 0.051 0.000 1.074 94 R CA 1.113 57.253 56.100 0.066 0.000 0.991 94 R CB -0.336 30.005 30.300 0.067 0.000 0.883 94 R HN 0.922 nan 8.270 nan 0.000 0.457 95 S N -1.271 114.465 115.700 0.061 0.000 2.611 95 S HA 0.396 4.866 4.470 0.001 0.000 0.268 95 S C -3.068 171.585 174.600 0.089 0.000 1.156 95 S CA -1.500 56.735 58.200 0.057 0.000 0.817 95 S CB 1.892 65.110 63.200 0.029 0.000 1.122 95 S HN -0.129 nan 8.310 nan 0.000 0.466 96 P HA 0.086 nan 4.420 nan 0.000 0.261 96 P C -0.830 176.564 177.300 0.156 0.000 1.165 96 P CA 0.047 63.219 63.100 0.120 0.000 0.759 96 P CB 0.172 31.927 31.700 0.090 0.000 0.772 97 V N 5.475 125.538 119.914 0.249 0.000 2.353 97 V HA 0.163 4.284 4.120 0.001 0.000 0.264 97 V C 0.504 176.823 176.094 0.376 0.000 1.049 97 V CA -0.162 62.348 62.300 0.350 0.000 0.896 97 V CB 0.023 32.222 31.823 0.628 0.000 1.025 97 V HN 0.507 nan 8.190 nan 0.000 0.475 98 N N 3.854 122.684 118.700 0.216 0.000 2.456 98 N HA 0.511 5.251 4.740 0.001 0.000 0.296 98 N C -0.410 175.139 175.510 0.065 0.000 1.102 98 N CA -0.588 52.562 53.050 0.165 0.000 0.924 98 N CB 2.357 40.892 38.487 0.078 0.000 1.186 98 N HN 0.479 nan 8.380 nan 0.000 0.492 99 L N 1.142 122.349 121.223 -0.026 0.000 2.462 99 L HA 0.138 4.479 4.340 0.001 0.000 0.272 99 L C 1.587 178.395 176.870 -0.102 0.000 1.166 99 L CA 0.505 55.242 54.840 -0.171 0.000 0.880 99 L CB 0.156 42.064 42.059 -0.252 0.000 1.142 99 L HN 0.914 nan 8.230 nan 0.000 0.473 100 G N 2.263 110.996 108.800 -0.112 0.000 2.284 100 G HA2 -0.278 3.682 3.960 0.001 0.000 0.247 100 G HA3 -0.278 3.682 3.960 0.001 0.000 0.247 100 G C 0.172 175.014 174.900 -0.098 0.000 1.012 100 G CA 0.277 45.322 45.100 -0.092 0.000 0.618 100 G HN 0.732 nan 8.290 nan 0.000 0.521 101 E N 2.382 122.523 120.200 -0.098 0.000 2.167 101 E HA 0.576 4.926 4.350 0.001 0.000 0.284 101 E C -2.180 174.314 176.600 -0.176 0.000 1.016 101 E CA -2.120 54.218 56.400 -0.104 0.000 0.817 101 E CB 1.255 30.916 29.700 -0.064 0.000 1.080 101 E HN 0.276 nan 8.360 nan 0.000 0.397 102 P HA -0.118 nan 4.420 nan 0.000 0.264 102 P C -0.883 176.237 177.300 -0.299 0.000 1.179 102 P CA 0.220 63.166 63.100 -0.257 0.000 0.763 102 P CB 0.637 32.236 31.700 -0.169 0.000 0.806 103 N N 1.779 120.190 118.700 -0.482 0.000 3.418 103 N HA 0.573 5.313 4.740 0.001 0.000 0.316 103 N C -1.244 174.173 175.510 -0.155 0.000 1.601 103 N CA -0.631 52.206 53.050 -0.355 0.000 0.805 103 N CB 1.594 39.795 38.487 -0.477 0.000 1.873 103 N HN 0.293 nan 8.380 nan 0.000 0.615 104 I N 1.389 122.080 120.570 0.201 0.000 2.656 104 I HA 0.349 4.519 4.170 0.001 0.000 0.292 104 I C -0.886 175.273 176.117 0.070 0.000 1.144 104 I CA -0.547 60.869 61.300 0.194 0.000 1.038 104 I CB 2.668 40.699 38.000 0.052 0.000 1.244 104 I HN 0.273 nan 8.210 nan 0.000 0.420 105 L N 6.478 127.491 121.223 -0.349 0.000 2.282 105 L HA 0.537 4.877 4.340 0.001 0.000 0.288 105 L C -0.473 176.413 176.870 0.026 0.000 1.033 105 L CA -0.604 53.923 54.840 -0.522 0.000 0.807 105 L CB 1.339 42.786 42.059 -1.020 0.000 1.209 105 L HN 0.395 nan 8.230 nan 0.000 0.423 106 I N 2.820 123.481 120.570 0.152 0.000 2.342 106 I HA 0.140 4.311 4.170 0.001 0.000 0.291 106 I C -0.061 176.212 176.117 0.260 0.000 1.010 106 I CA -0.201 61.255 61.300 0.260 0.000 1.308 106 I CB 1.512 39.655 38.000 0.238 0.000 1.400 106 I HN 0.570 nan 8.210 nan 0.000 0.488 107 c N 8.131 126.864 118.600 0.222 0.000 2.225 107 c HA 0.383 4.953 4.570 0.001 0.000 0.323 107 c C -0.212 173.866 174.090 -0.020 0.000 1.164 107 c CA -0.607 55.680 56.329 -0.071 0.000 1.565 107 c CB -0.797 41.384 42.510 -0.548 0.000 2.124 107 c HN 0.597 nan 8.230 nan 0.000 0.461 108 F N 7.606 127.421 119.950 -0.225 0.000 2.368 108 F HA 0.579 5.107 4.527 0.001 0.000 0.362 108 F C -0.152 175.473 175.800 -0.291 0.000 1.137 108 F CA -1.420 56.363 58.000 -0.362 0.000 1.161 108 F CB 0.314 39.080 39.000 -0.391 0.000 1.265 108 F HN 0.449 nan 8.300 nan 0.000 0.530 109 I N 5.322 125.648 120.570 -0.408 0.000 2.325 109 I HA 0.255 4.425 4.170 0.001 0.000 0.291 109 I C -0.168 175.645 176.117 -0.507 0.000 1.019 109 I CA -0.022 61.036 61.300 -0.403 0.000 1.302 109 I CB 0.780 38.579 38.000 -0.335 0.000 1.401 109 I HN 0.390 nan 8.210 nan 0.000 0.485 110 D N 4.744 124.830 120.400 -0.522 0.000 2.490 110 D HA 0.415 5.055 4.640 0.001 0.000 0.232 110 D C -0.349 175.837 176.300 -0.190 0.000 1.053 110 D CA -0.719 52.954 54.000 -0.545 0.000 0.914 110 D CB 1.318 41.610 40.800 -0.846 0.000 1.431 110 D HN 0.426 nan 8.370 nan 0.000 0.483 111 K N 0.611 120.878 120.400 -0.221 0.000 3.069 111 K HA -0.216 4.105 4.320 0.001 0.000 0.267 111 K C -0.317 176.223 176.600 -0.099 0.000 1.082 111 K CA 0.795 56.971 56.287 -0.184 0.000 0.782 111 K CB -2.061 30.357 32.500 -0.138 0.000 1.230 111 K HN 0.399 nan 8.250 nan 0.000 0.488 112 F N -1.726 118.118 119.950 -0.176 0.000 2.518 112 F HA 0.816 5.343 4.527 0.001 0.000 0.338 112 F C 0.151 175.923 175.800 -0.046 0.000 1.065 112 F CA -1.045 56.844 58.000 -0.184 0.000 1.012 112 F CB 2.034 40.782 39.000 -0.420 0.000 1.297 112 F HN -0.128 nan 8.300 nan 0.000 0.489 113 S N 0.996 116.853 115.700 0.263 0.000 2.675 113 S HA 0.373 4.844 4.470 0.001 0.000 0.297 113 S C -3.136 171.689 174.600 0.376 0.000 1.035 113 S CA -1.005 57.343 58.200 0.247 0.000 0.852 113 S CB 1.227 64.523 63.200 0.161 0.000 1.051 113 S HN 0.672 nan 8.310 nan 0.000 0.451 114 P HA 0.230 nan 4.420 nan 0.000 0.270 114 P C -2.751 174.499 177.300 -0.083 0.000 1.227 114 P CA -1.024 62.102 63.100 0.043 0.000 0.788 114 P CB -0.506 31.199 31.700 0.009 0.000 0.926 115 P HA 0.092 nan 4.420 nan 0.000 0.238 115 P C -0.700 175.929 177.300 -1.117 0.000 1.794 115 P CA -0.032 62.240 63.100 -1.381 0.000 1.088 115 P CB -0.225 30.164 31.700 -2.185 0.000 1.923 116 V N 1.151 120.828 119.914 -0.395 0.000 2.823 116 V HA 0.699 4.819 4.120 0.001 0.000 0.296 116 V C -0.631 175.529 176.094 0.110 0.000 1.250 116 V CA -1.123 61.172 62.300 -0.007 0.000 0.939 116 V CB 1.656 33.535 31.823 0.093 0.000 1.062 116 V HN 0.208 nan 8.190 nan 0.000 0.433 117 V N 0.529 120.528 119.914 0.143 0.000 3.188 117 V HA 0.795 4.916 4.120 0.001 0.000 0.305 117 V C -1.277 174.766 176.094 -0.086 0.000 1.232 117 V CA -0.763 61.477 62.300 -0.099 0.000 1.043 117 V CB 2.548 34.168 31.823 -0.339 0.000 1.068 117 V HN 0.905 nan 8.190 nan 0.000 0.439 118 N N 0.944 119.539 118.700 -0.175 0.000 2.524 118 N HA 0.694 5.434 4.740 0.001 0.000 0.261 118 N C -0.997 174.402 175.510 -0.185 0.000 0.998 118 N CA -0.208 52.760 53.050 -0.137 0.000 0.915 118 N CB 1.886 40.277 38.487 -0.160 0.000 1.187 118 N HN 0.706 nan 8.380 nan 0.000 0.507 119 V N 1.188 121.000 119.914 -0.170 0.000 2.555 119 V HA 0.627 4.748 4.120 0.001 0.000 0.302 119 V C 0.201 176.230 176.094 -0.108 0.000 1.038 119 V CA -0.446 61.683 62.300 -0.285 0.000 0.887 119 V CB 1.988 33.394 31.823 -0.696 0.000 0.991 119 V HN 0.510 nan 8.190 nan 0.000 0.434 120 T N 3.081 117.550 114.554 -0.142 0.000 2.881 120 T HA 0.456 4.806 4.350 0.001 0.000 0.290 120 T C -1.133 173.564 174.700 -0.004 0.000 1.000 120 T CA -0.329 61.768 62.100 -0.005 0.000 0.978 120 T CB 1.117 69.995 68.868 0.016 0.000 0.997 120 T HN 0.599 nan 8.240 nan 0.000 0.443 121 W N 3.045 124.402 121.300 0.094 0.000 2.417 121 W HA 0.666 5.326 4.660 0.001 0.000 0.317 121 W C -0.601 176.000 176.519 0.136 0.000 1.121 121 W CA -0.831 56.584 57.345 0.117 0.000 1.208 121 W CB 0.879 30.412 29.460 0.121 0.000 1.253 121 W HN 0.320 nan 8.180 nan 0.000 0.533 122 L N 4.229 125.735 121.223 0.473 0.000 2.349 122 L HA 0.518 4.858 4.340 0.001 0.000 0.278 122 L C -0.017 177.067 176.870 0.356 0.000 0.996 122 L CA -1.071 53.969 54.840 0.333 0.000 0.825 122 L CB 1.610 43.819 42.059 0.250 0.000 1.243 122 L HN 0.350 nan 8.230 nan 0.000 0.412 123 R N 3.795 124.424 120.500 0.216 0.000 2.229 123 R HA 0.292 4.632 4.340 0.001 0.000 0.332 123 R C -0.308 175.847 176.300 -0.241 0.000 0.989 123 R CA -0.381 55.698 56.100 -0.035 0.000 0.842 123 R CB 0.503 30.870 30.300 0.112 0.000 1.119 123 R HN 0.701 nan 8.270 nan 0.000 0.456 124 N N 3.344 121.672 118.700 -0.619 0.000 2.727 124 N HA -0.213 4.527 4.740 0.001 0.000 0.249 124 N C 0.643 175.979 175.510 -0.290 0.000 1.048 124 N CA 1.671 54.124 53.050 -0.996 0.000 0.714 124 N CB -1.162 36.911 38.487 -0.690 0.000 0.959 124 N HN 1.077 nan 8.380 nan 0.000 0.544 125 G N -1.715 107.165 108.800 0.133 0.000 2.336 125 G HA2 -0.346 3.615 3.960 0.001 0.000 0.233 125 G HA3 -0.346 3.615 3.960 0.001 0.000 0.233 125 G C 0.059 175.030 174.900 0.118 0.000 1.053 125 G CA 0.394 45.619 45.100 0.207 0.000 0.625 125 G HN 0.506 nan 8.290 nan 0.000 0.511 126 R N 1.072 121.612 120.500 0.068 0.000 2.536 126 R HA 0.514 4.854 4.340 0.001 0.000 0.279 126 R C -2.932 173.430 176.300 0.104 0.000 1.001 126 R CA -2.022 54.120 56.100 0.070 0.000 1.027 126 R CB 0.588 30.911 30.300 0.039 0.000 1.096 126 R HN 0.127 nan 8.270 nan 0.000 0.502 127 P HA 0.081 nan 4.420 nan 0.000 0.271 127 P C -0.618 176.763 177.300 0.135 0.000 1.216 127 P CA -0.172 63.006 63.100 0.130 0.000 0.771 127 P CB 0.680 32.439 31.700 0.097 0.000 0.864 128 V N 3.532 123.556 119.914 0.184 0.000 2.384 128 V HA 0.206 4.326 4.120 0.001 0.000 0.287 128 V C 1.178 177.359 176.094 0.145 0.000 1.020 128 V CA -0.008 62.384 62.300 0.154 0.000 0.850 128 V CB 1.095 33.019 31.823 0.167 0.000 0.987 128 V HN 0.670 nan 8.190 nan 0.000 0.436 129 T N 0.387 115.000 114.554 0.099 0.000 2.990 129 T HA 0.239 4.589 4.350 0.001 0.000 0.250 129 T C 0.384 175.120 174.700 0.060 0.000 1.041 129 T CA -0.169 61.983 62.100 0.087 0.000 1.010 129 T CB 0.276 69.187 68.868 0.071 0.000 1.003 129 T HN 0.612 nan 8.240 nan 0.000 0.499 130 E N 1.546 121.773 120.200 0.045 0.000 2.216 130 E HA 0.494 4.844 4.350 0.001 0.000 0.279 130 E C 0.613 177.215 176.600 0.002 0.000 0.997 130 E CA -0.511 55.903 56.400 0.023 0.000 0.817 130 E CB 1.290 31.002 29.700 0.019 0.000 1.096 130 E HN 0.380 nan 8.360 nan 0.000 0.393 131 G N 1.174 109.967 108.800 -0.011 0.000 2.198 131 G HA2 -0.235 3.725 3.960 0.001 0.000 0.257 131 G HA3 -0.235 3.725 3.960 0.001 0.000 0.257 131 G C 0.056 174.915 174.900 -0.068 0.000 1.042 131 G CA 0.389 45.464 45.100 -0.041 0.000 0.791 131 G HN 0.615 nan 8.290 nan 0.000 0.502 132 V N -2.563 117.339 119.914 -0.020 0.000 2.735 132 V HA 1.007 5.128 4.120 0.001 0.000 0.310 132 V C -0.076 176.052 176.094 0.057 0.000 1.061 132 V CA 0.031 62.338 62.300 0.013 0.000 0.913 132 V CB 2.047 33.930 31.823 0.101 0.000 1.005 132 V HN 1.771 nan 8.190 nan 0.000 0.428 133 S N 2.349 118.114 115.700 0.108 0.000 2.579 133 S HA 0.880 5.350 4.470 0.001 0.000 0.272 133 S C -1.024 173.628 174.600 0.087 0.000 1.141 133 S CA -0.333 57.922 58.200 0.092 0.000 0.843 133 S CB 2.196 65.448 63.200 0.087 0.000 1.122 133 S HN 1.485 nan 8.310 nan 0.000 0.468 134 E N -0.283 119.902 120.200 -0.024 0.000 2.429 134 E HA 0.685 5.035 4.350 0.001 0.000 0.276 134 E C -0.726 175.893 176.600 0.032 0.000 0.953 134 E CA -1.121 55.170 56.400 -0.182 0.000 0.787 134 E CB 1.577 30.878 29.700 -0.666 0.000 1.307 134 E HN 0.769 nan 8.360 nan 0.000 0.458 135 T N -1.387 113.225 114.554 0.097 0.000 2.936 135 T HA 0.572 4.923 4.350 0.001 0.000 0.282 135 T C 0.782 175.438 174.700 -0.073 0.000 1.003 135 T CA -0.491 61.664 62.100 0.092 0.000 1.005 135 T CB 1.012 70.016 68.868 0.227 0.000 1.097 135 T HN 0.490 nan 8.240 nan 0.000 0.532 136 V N -0.793 119.022 119.914 -0.165 0.000 3.751 136 V HA 0.373 4.493 4.120 0.001 0.000 0.279 136 V C 0.260 176.228 176.094 -0.210 0.000 1.010 136 V CA -0.978 61.149 62.300 -0.288 0.000 1.015 136 V CB -0.611 30.957 31.823 -0.426 0.000 1.240 136 V HN 0.750 nan 8.190 nan 0.000 0.438 137 F N 1.700 121.710 119.950 0.100 0.000 2.434 137 F HA 0.452 4.979 4.527 0.001 0.000 0.358 137 F C 0.391 176.340 175.800 0.248 0.000 1.136 137 F CA -0.156 57.950 58.000 0.176 0.000 1.157 137 F CB -0.303 38.758 39.000 0.101 0.000 1.167 137 F HN 0.193 nan 8.300 nan 0.000 0.539 138 L N 6.407 127.852 121.223 0.369 0.000 2.371 138 L HA 0.374 4.714 4.340 0.001 0.000 0.272 138 L C -1.917 175.102 176.870 0.247 0.000 1.124 138 L CA -2.069 52.944 54.840 0.289 0.000 0.816 138 L CB 0.392 42.623 42.059 0.286 0.000 1.129 138 L HN 0.324 nan 8.230 nan 0.000 0.448 139 P HA 0.298 nan 4.420 nan 0.000 0.274 139 P C -0.926 176.322 177.300 -0.087 0.000 1.256 139 P CA -0.439 62.630 63.100 -0.051 0.000 0.795 139 P CB 1.323 32.987 31.700 -0.060 0.000 1.038 140 R N -0.358 120.020 120.500 -0.203 0.000 2.930 140 R HA 0.254 4.594 4.340 0.001 0.000 0.257 140 R C 1.068 177.279 176.300 -0.147 0.000 1.107 140 R CA -0.730 55.274 56.100 -0.160 0.000 0.999 140 R CB 0.795 30.951 30.300 -0.240 0.000 1.209 140 R HN 0.319 nan 8.270 nan 0.000 0.486 141 D N 0.776 121.113 120.400 -0.105 0.000 2.144 141 D HA -0.134 4.507 4.640 0.001 0.000 0.200 141 D C 0.530 176.773 176.300 -0.094 0.000 0.978 141 D CA 1.665 55.614 54.000 -0.086 0.000 0.833 141 D CB -0.094 40.671 40.800 -0.058 0.000 0.961 141 D HN 0.520 nan 8.370 nan 0.000 0.470 142 D N -0.532 119.801 120.400 -0.113 0.000 2.063 142 D HA -0.065 4.576 4.640 0.001 0.000 0.289 142 D C 1.285 177.513 176.300 -0.121 0.000 1.111 142 D CA 0.581 54.543 54.000 -0.062 0.000 1.023 142 D CB -0.620 40.181 40.800 0.002 0.000 1.152 142 D HN 0.369 nan 8.370 nan 0.000 0.465 143 H N -2.506 116.421 119.070 -0.238 0.000 2.755 143 H HA 0.442 4.999 4.556 0.001 0.000 0.273 143 H C 0.178 175.214 175.328 -0.485 0.000 1.055 143 H CA -0.677 55.189 56.048 -0.303 0.000 1.191 143 H CB -0.205 29.446 29.762 -0.185 0.000 1.536 143 H HN 0.041 nan 8.280 nan 0.000 0.529 144 L N 0.461 121.117 121.223 -0.944 0.000 2.431 144 L HA 0.393 4.734 4.340 0.001 0.000 0.260 144 L C -0.699 175.616 176.870 -0.925 0.000 1.098 144 L CA -1.085 53.259 54.840 -0.826 0.000 0.800 144 L CB 0.763 42.441 42.059 -0.636 0.000 1.210 144 L HN 0.066 nan 8.230 nan 0.000 0.465 145 F N -0.491 119.083 119.950 -0.627 0.000 2.556 145 F HA 0.685 5.213 4.527 0.001 0.000 0.327 145 F C 0.005 175.373 175.800 -0.721 0.000 1.059 145 F CA -0.799 56.802 58.000 -0.665 0.000 0.953 145 F CB 1.601 40.085 39.000 -0.861 0.000 1.227 145 F HN 0.360 nan 8.300 nan 0.000 0.478 146 R N 1.237 121.657 120.500 -0.133 0.000 2.808 146 R HA 0.794 5.134 4.340 0.001 0.000 0.272 146 R C -1.765 174.654 176.300 0.197 0.000 0.995 146 R CA -1.163 54.892 56.100 -0.074 0.000 0.917 146 R CB 2.845 33.120 30.300 -0.041 0.000 1.217 146 R HN 0.703 nan 8.270 nan 0.000 0.471 147 K N 2.240 122.777 120.400 0.229 0.000 2.561 147 K HA 0.307 4.627 4.320 0.001 0.000 0.254 147 K C -1.884 174.879 176.600 0.272 0.000 0.942 147 K CA -0.627 55.829 56.287 0.283 0.000 0.818 147 K CB 1.636 34.262 32.500 0.209 0.000 1.306 147 K HN 0.458 nan 8.250 nan 0.000 0.435 148 F N 2.284 122.365 119.950 0.219 0.000 2.422 148 F HA 0.405 4.932 4.527 0.001 0.000 0.333 148 F C 0.165 175.929 175.800 -0.060 0.000 1.095 148 F CA -0.273 57.743 58.000 0.027 0.000 1.038 148 F CB 1.221 40.081 39.000 -0.234 0.000 1.156 148 F HN 0.503 nan 8.300 nan 0.000 0.483 149 H N 1.331 120.277 119.070 -0.206 0.000 2.600 149 H HA 0.530 5.086 4.556 0.001 0.000 0.357 149 H C -1.397 173.933 175.328 0.004 0.000 1.106 149 H CA -1.070 54.942 56.048 -0.061 0.000 1.193 149 H CB 1.282 31.035 29.762 -0.015 0.000 1.594 149 H HN 0.423 nan 8.280 nan 0.000 0.526 150 Y N 1.691 122.279 120.300 0.480 0.000 2.536 150 Y HA 0.513 5.063 4.550 0.001 0.000 0.347 150 Y C -1.032 174.801 175.900 -0.111 0.000 1.000 150 Y CA -1.193 57.053 58.100 0.244 0.000 1.051 150 Y CB 1.990 40.494 38.460 0.073 0.000 1.259 150 Y HN 0.417 nan 8.280 nan 0.000 0.468 151 L N 1.609 122.575 121.223 -0.429 0.000 2.470 151 L HA 0.605 4.945 4.340 0.001 0.000 0.268 151 L C -0.866 175.753 176.870 -0.418 0.000 0.964 151 L CA -0.284 54.093 54.840 -0.772 0.000 0.839 151 L CB 2.066 43.035 42.059 -1.816 0.000 1.276 151 L HN 0.661 nan 8.230 nan 0.000 0.403 152 T N 5.817 120.244 114.554 -0.212 0.000 2.814 152 T HA 0.572 4.922 4.350 0.001 0.000 0.297 152 T C -0.553 174.124 174.700 -0.038 0.000 0.956 152 T CA 0.313 62.359 62.100 -0.089 0.000 1.123 152 T CB -0.078 68.737 68.868 -0.088 0.000 0.902 152 T HN 0.454 nan 8.240 nan 0.000 0.528 153 F N 1.839 121.616 119.950 -0.289 0.000 2.613 153 F HA 0.766 5.293 4.527 0.001 0.000 0.310 153 F C -1.779 173.960 175.800 -0.101 0.000 1.085 153 F CA -2.238 55.616 58.000 -0.243 0.000 0.945 153 F CB 0.922 39.567 39.000 -0.591 0.000 1.298 153 F HN 0.287 nan 8.300 nan 0.000 0.455 154 L N 4.366 125.508 121.223 -0.135 0.000 2.264 154 L HA 0.599 4.939 4.340 0.001 0.000 0.287 154 L C -2.452 174.363 176.870 -0.092 0.000 1.039 154 L CA -2.241 52.474 54.840 -0.209 0.000 0.829 154 L CB 0.933 42.950 42.059 -0.069 0.000 1.211 154 L HN 0.405 nan 8.230 nan 0.000 0.427 155 P HA 0.002 nan 4.420 nan 0.000 0.247 155 P C -0.831 176.458 177.300 -0.019 0.000 1.147 155 P CA 0.393 63.514 63.100 0.035 0.000 0.964 155 P CB 0.038 31.722 31.700 -0.026 0.000 0.944 156 S N 1.634 117.387 115.700 0.088 0.000 2.593 156 S HA 0.382 4.852 4.470 0.001 0.000 0.297 156 S C 1.254 175.812 174.600 -0.070 0.000 1.112 156 S CA -0.322 57.870 58.200 -0.014 0.000 1.043 156 S CB 0.976 64.203 63.200 0.044 0.000 1.054 156 S HN 0.317 nan 8.310 nan 0.000 0.516 157 T N 0.049 114.530 114.554 -0.121 0.000 3.067 157 T HA 0.043 4.393 4.350 0.001 0.000 0.261 157 T C 0.976 175.686 174.700 0.017 0.000 1.110 157 T CA 1.156 63.205 62.100 -0.084 0.000 1.113 157 T CB -0.461 68.361 68.868 -0.077 0.000 0.917 157 T HN 0.729 nan 8.240 nan 0.000 0.499 158 D N 1.113 121.515 120.400 0.003 0.000 2.301 158 D HA 0.018 4.658 4.640 0.001 0.000 0.206 158 D C 0.307 176.588 176.300 -0.032 0.000 0.979 158 D CA 0.259 54.257 54.000 -0.003 0.000 0.874 158 D CB 0.215 40.998 40.800 -0.027 0.000 0.968 158 D HN 0.240 nan 8.370 nan 0.000 0.510 159 D N -0.750 119.629 120.400 -0.036 0.000 2.506 159 D HA 0.354 4.994 4.640 0.001 0.000 0.272 159 D C -0.190 176.064 176.300 -0.076 0.000 1.214 159 D CA -0.197 53.687 54.000 -0.194 0.000 1.067 159 D CB 0.744 41.404 40.800 -0.233 0.000 1.117 159 D HN 0.140 nan 8.370 nan 0.000 0.578 160 F N -1.967 117.821 119.950 -0.270 0.000 2.688 160 F HA 0.564 5.091 4.527 0.001 0.000 0.308 160 F C -2.077 173.522 175.800 -0.336 0.000 1.117 160 F CA -1.358 56.558 58.000 -0.141 0.000 0.976 160 F CB 0.357 39.331 39.000 -0.044 0.000 1.291 160 F HN 0.163 nan 8.300 nan 0.000 0.439 161 Y N 0.537 121.186 120.300 0.582 0.000 2.545 161 Y HA 0.705 5.255 4.550 0.001 0.000 0.348 161 Y C -0.784 175.388 175.900 0.453 0.000 1.002 161 Y CA -0.816 57.579 58.100 0.492 0.000 1.039 161 Y CB 2.055 40.757 38.460 0.404 0.000 1.271 161 Y HN 0.595 nan 8.280 nan 0.000 0.467 162 D N 0.108 120.842 120.400 0.557 0.000 2.581 162 D HA 0.413 5.053 4.640 0.001 0.000 0.232 162 D C -1.508 174.926 176.300 0.222 0.000 1.143 162 D CA -0.299 53.892 54.000 0.318 0.000 0.881 162 D CB 2.640 43.565 40.800 0.208 0.000 1.500 162 D HN 0.552 nan 8.370 nan 0.000 0.458 163 c N 0.943 119.514 118.600 -0.049 0.000 2.408 163 c HA 0.577 5.148 4.570 0.001 0.000 0.321 163 c C -0.653 173.294 174.090 -0.238 0.000 1.245 163 c CA -0.357 55.745 56.329 -0.378 0.000 1.523 163 c CB 0.751 42.857 42.510 -0.673 0.000 2.178 163 c HN 0.650 nan 8.230 nan 0.000 0.488 164 E N 3.464 123.520 120.200 -0.240 0.000 2.155 164 E HA 0.650 5.000 4.350 0.001 0.000 0.264 164 E C -1.401 175.058 176.600 -0.235 0.000 0.886 164 E CA -0.296 55.999 56.400 -0.175 0.000 0.752 164 E CB 1.342 30.981 29.700 -0.102 0.000 1.133 164 E HN 0.555 nan 8.360 nan 0.000 0.414 165 V N 4.246 124.018 119.914 -0.237 0.000 2.417 165 V HA 0.397 4.518 4.120 0.001 0.000 0.291 165 V C -0.746 175.219 176.094 -0.216 0.000 1.024 165 V CA -0.777 61.356 62.300 -0.278 0.000 0.861 165 V CB 1.768 33.391 31.823 -0.334 0.000 0.985 165 V HN 0.709 nan 8.190 nan 0.000 0.436 166 D N 2.482 122.749 120.400 -0.221 0.000 2.593 166 D HA 0.503 5.144 4.640 0.001 0.000 0.251 166 D C -1.139 175.036 176.300 -0.209 0.000 1.140 166 D CA -0.232 53.648 54.000 -0.200 0.000 0.855 166 D CB 1.244 41.916 40.800 -0.213 0.000 1.267 166 D HN 0.698 nan 8.370 nan 0.000 0.532 167 H N 2.082 120.975 119.070 -0.297 0.000 2.806 167 H HA 0.272 4.828 4.556 0.001 0.000 0.367 167 H C -0.079 175.160 175.328 -0.148 0.000 1.136 167 H CA -0.891 54.986 56.048 -0.285 0.000 1.178 167 H CB 0.796 30.401 29.762 -0.262 0.000 1.718 167 H HN 0.509 nan 8.280 nan 0.000 0.540 168 W N 2.512 123.435 121.300 -0.628 0.000 2.596 168 W HA -0.002 4.658 4.660 0.001 0.000 0.255 168 W C 1.363 177.604 176.519 -0.464 0.000 1.232 168 W CA 0.740 57.794 57.345 -0.485 0.000 1.230 168 W CB 0.375 29.584 29.460 -0.418 0.000 1.141 168 W HN 0.772 nan 8.180 nan 0.000 0.628 169 G N -0.722 107.880 108.800 -0.331 0.000 3.596 169 G HA2 0.327 4.288 3.960 0.001 0.000 0.274 169 G HA3 0.327 4.288 3.960 0.001 0.000 0.274 169 G C -0.387 174.531 174.900 0.030 0.000 1.007 169 G CA -0.413 44.652 45.100 -0.058 0.000 0.825 169 G HN -0.012 nan 8.290 nan 0.000 0.508 170 L N 0.224 121.448 121.223 0.003 0.000 2.329 170 L HA 0.451 4.791 4.340 0.001 0.000 0.279 170 L C 1.221 178.083 176.870 -0.013 0.000 1.014 170 L CA -0.804 54.035 54.840 -0.001 0.000 0.814 170 L CB 2.368 44.415 42.059 -0.020 0.000 1.257 170 L HN -0.038 nan 8.230 nan 0.000 0.424 171 E N 1.776 121.969 120.200 -0.011 0.000 2.077 171 E HA -0.124 4.226 4.350 0.001 0.000 0.193 171 E C -0.188 176.400 176.600 -0.020 0.000 0.989 171 E CA 1.202 57.596 56.400 -0.010 0.000 0.800 171 E CB 0.338 30.032 29.700 -0.010 0.000 0.746 171 E HN 0.631 nan 8.360 nan 0.000 0.452 172 E N -0.950 119.232 120.200 -0.031 0.000 2.314 172 E HA 0.442 4.792 4.350 0.001 0.000 0.272 172 E C -2.670 173.896 176.600 -0.057 0.000 0.884 172 E CA -2.542 53.834 56.400 -0.041 0.000 0.753 172 E CB 1.639 31.319 29.700 -0.034 0.000 1.213 172 E HN -0.218 nan 8.360 nan 0.000 0.432 173 P HA -0.069 nan 4.420 nan 0.000 0.265 173 P C -0.740 176.509 177.300 -0.085 0.000 1.187 173 P CA -0.276 62.769 63.100 -0.093 0.000 0.766 173 P CB 0.268 31.909 31.700 -0.098 0.000 0.820 174 L N 3.939 125.100 121.223 -0.103 0.000 2.375 174 L HA 0.444 4.784 4.340 0.001 0.000 0.271 174 L C 0.167 176.972 176.870 -0.107 0.000 1.107 174 L CA -0.097 54.683 54.840 -0.099 0.000 0.806 174 L CB 0.352 42.344 42.059 -0.113 0.000 1.146 174 L HN 0.323 nan 8.230 nan 0.000 0.447 175 R N 3.996 124.445 120.500 -0.084 0.000 2.625 175 R HA 0.334 4.675 4.340 0.001 0.000 0.286 175 R C -1.249 175.019 176.300 -0.053 0.000 1.406 175 R CA -0.646 55.410 56.100 -0.075 0.000 1.052 175 R CB 0.693 30.963 30.300 -0.050 0.000 1.203 175 R HN 0.497 nan 8.270 nan 0.000 0.502 176 K N 2.379 122.744 120.400 -0.059 0.000 2.258 176 K HA 0.152 4.473 4.320 0.001 0.000 0.284 176 K C -0.314 176.316 176.600 0.050 0.000 1.051 176 K CA -0.193 56.086 56.287 -0.014 0.000 0.923 176 K CB 1.903 34.391 32.500 -0.020 0.000 1.046 176 K HN 0.500 nan 8.250 nan 0.000 0.474 177 T N 2.598 117.191 114.554 0.066 0.000 2.837 177 T HA 0.431 4.781 4.350 0.001 0.000 0.285 177 T C -1.160 173.660 174.700 0.199 0.000 0.984 177 T CA -0.564 61.609 62.100 0.122 0.000 1.049 177 T CB 0.422 69.292 68.868 0.004 0.000 0.947 177 T HN 0.519 nan 8.240 nan 0.000 0.472 178 W N 3.737 125.126 121.300 0.149 0.000 2.781 178 W HA 0.682 5.343 4.660 0.001 0.000 0.345 178 W C -0.942 175.716 176.519 0.230 0.000 1.085 178 W CA -0.677 56.765 57.345 0.161 0.000 1.198 178 W CB 1.087 30.648 29.460 0.168 0.000 1.423 178 W HN 0.753 nan 8.180 nan 0.000 0.532 179 E N 5.219 124.895 120.200 -0.873 0.000 2.537 179 E HA 0.101 4.452 4.350 0.001 0.000 0.301 179 E C -1.785 174.253 176.600 -0.936 0.000 0.990 179 E CA -0.805 55.268 56.400 -0.546 0.000 0.828 179 E CB 0.703 30.327 29.700 -0.126 0.000 1.243 179 E HN 0.383 nan 8.360 nan 0.000 0.414 180 F N 2.957 122.507 119.950 -0.666 0.000 2.642 180 F HA 0.266 4.793 4.527 0.001 0.000 0.371 180 F C 0.103 175.774 175.800 -0.216 0.000 1.120 180 F CA 1.904 59.707 58.000 -0.328 0.000 1.331 180 F CB 0.576 39.613 39.000 0.061 0.000 1.044 180 F HN 0.584 nan 8.300 nan 0.000 0.594 181 E N 3.171 122.803 120.200 -0.947 0.000 2.302 181 E HA 0.667 5.018 4.350 0.001 0.000 0.263 181 E C -0.762 175.479 176.600 -0.599 0.000 0.897 181 E CA -0.034 56.046 56.400 -0.533 0.000 0.809 181 E CB 0.905 30.392 29.700 -0.355 0.000 1.270 181 E HN 1.158 nan 8.360 nan 0.000 0.410 182 E N 0.000 120.056 120.200 -0.240 0.000 2.725 182 E HA 0.000 4.350 4.350 0.001 0.000 0.291 182 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 182 E CB 0.000 29.759 29.700 0.098 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440