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 2ehh_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFQGSIVALI TPFKEGEVDY EALGNLIEFH VDNGTDAILV CGTTGESPTL DATA SEQUENCE TFEEHEKVIE FAVKRAAGRI KVIAGTGGNA THEAVHLTAH AKEVGADGAL DATA SEQUENCE VVVPYYNKPT QRGLYEHFKT VAQEVDIPII IYNIPSRTCV EISVDTMFKL DATA SEQUENCE ASECENIVAS KESTPNMDRI SEIVKRLGES FSVLSGDDSL TLPMMALGAK DATA SEQUENCE GVISVANNVM PREVKELIRA ALEGDFRRAR EIHYYLHDLF KVLFIETNPI DATA SEQUENCE PVKTACWMLG MCEKEFRLPL TEMSPENENK LREVLKKYNL PLKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.174 176.300 -0.211 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.206 0.000 0.988 1 M CB 0.000 32.399 32.600 -0.335 0.000 1.302 2 F N 3.461 123.368 119.950 -0.072 0.000 2.404 2 F HA 0.698 5.227 4.527 0.002 0.000 0.358 2 F C 0.727 176.486 175.800 -0.067 0.000 1.120 2 F CA -0.374 57.583 58.000 -0.072 0.000 1.144 2 F CB 0.973 39.917 39.000 -0.092 0.000 1.133 2 F HN 0.707 nan 8.300 nan 0.000 0.495 3 Q N 1.951 121.838 119.800 0.146 0.000 2.869 3 Q HA 0.695 5.036 4.340 0.002 0.000 0.322 3 Q C -0.128 175.900 176.000 0.047 0.000 0.832 3 Q CA -0.825 55.017 55.803 0.066 0.000 0.791 3 Q CB 1.555 30.314 28.738 0.035 0.000 1.412 3 Q HN 0.898 nan 8.270 nan 0.000 0.483 4 G N 0.954 109.770 108.800 0.027 0.000 2.553 4 G HA2 -0.239 3.723 3.960 0.002 0.000 0.242 4 G HA3 -0.239 3.723 3.960 0.002 0.000 0.242 4 G C -0.617 174.291 174.900 0.013 0.000 1.277 4 G CA -0.125 44.985 45.100 0.018 0.000 0.910 4 G HN 1.100 nan 8.290 nan 0.000 0.576 5 S N 0.167 115.874 115.700 0.011 0.000 2.404 5 S HA 0.656 5.127 4.470 0.002 0.000 0.309 5 S C 0.170 174.766 174.600 -0.007 0.000 1.076 5 S CA -0.585 57.620 58.200 0.009 0.000 1.095 5 S CB -0.440 62.772 63.200 0.020 0.000 0.972 5 S HN 0.629 nan 8.310 nan 0.000 0.484 6 I N 4.683 125.236 120.570 -0.029 0.000 2.433 6 I HA 0.425 4.596 4.170 0.002 0.000 0.292 6 I C -0.193 175.870 176.117 -0.090 0.000 1.001 6 I CA -0.972 60.288 61.300 -0.066 0.000 1.119 6 I CB 1.980 39.927 38.000 -0.087 0.000 1.289 6 I HN 0.304 nan 8.210 nan 0.000 0.438 7 V N 6.305 126.132 119.914 -0.146 0.000 2.439 7 V HA 0.613 4.735 4.120 0.002 0.000 0.282 7 V C 0.395 176.389 176.094 -0.166 0.000 1.039 7 V CA -0.335 61.864 62.300 -0.169 0.000 0.913 7 V CB 1.507 33.112 31.823 -0.363 0.000 0.983 7 V HN 0.836 nan 8.190 nan 0.000 0.460 8 A N 7.487 130.238 122.820 -0.114 0.000 2.666 8 A HA 0.503 4.825 4.320 0.002 0.000 0.312 8 A C -0.330 177.199 177.584 -0.092 0.000 1.471 8 A CA -0.351 51.620 52.037 -0.110 0.000 1.134 8 A CB -0.311 18.636 19.000 -0.088 0.000 1.129 8 A HN 0.932 nan 8.150 nan 0.000 0.539 9 L N 3.657 124.811 121.223 -0.115 0.000 2.453 9 L HA 0.292 4.633 4.340 0.002 0.000 0.272 9 L C 0.566 177.381 176.870 -0.091 0.000 1.182 9 L CA 0.114 54.897 54.840 -0.095 0.000 0.858 9 L CB 0.308 42.305 42.059 -0.103 0.000 1.120 9 L HN 0.665 nan 8.230 nan 0.000 0.474 10 I N 0.273 120.791 120.570 -0.088 0.000 3.004 10 I HA 0.296 4.467 4.170 0.002 0.000 0.287 10 I C -0.087 175.895 176.117 -0.225 0.000 1.144 10 I CA -0.365 60.850 61.300 -0.141 0.000 1.353 10 I CB 0.504 38.419 38.000 -0.142 0.000 1.417 10 I HN 0.494 nan 8.210 nan 0.000 0.602 11 T N 4.569 118.906 114.554 -0.362 0.000 2.874 11 T HA 0.379 4.731 4.350 0.002 0.000 0.321 11 T C -2.417 171.777 174.700 -0.843 0.000 1.075 11 T CA -1.044 60.731 62.100 -0.542 0.000 0.966 11 T CB 0.802 69.318 68.868 -0.586 0.000 1.001 11 T HN 0.540 nan 8.240 nan 0.000 0.476 12 P HA 0.319 nan 4.420 nan 0.000 0.271 12 P C -0.967 175.947 177.300 -0.643 0.000 1.216 12 P CA -0.314 62.447 63.100 -0.564 0.000 0.776 12 P CB 0.663 32.169 31.700 -0.324 0.000 0.881 13 F N 1.503 121.313 119.950 -0.233 0.000 2.561 13 F HA 0.606 5.135 4.527 0.003 0.000 0.321 13 F C 0.817 176.516 175.800 -0.167 0.000 1.065 13 F CA -0.824 57.053 58.000 -0.205 0.000 0.934 13 F CB 2.931 41.819 39.000 -0.185 0.000 1.215 13 F HN 0.155 nan 8.300 nan 0.000 0.471 14 K N 1.784 122.237 120.400 0.089 0.000 2.571 14 K HA 0.171 4.492 4.320 0.002 0.000 0.252 14 K C -0.781 175.823 176.600 0.006 0.000 0.956 14 K CA -0.489 55.808 56.287 0.017 0.000 0.822 14 K CB 1.300 33.796 32.500 -0.007 0.000 1.286 14 K HN 0.792 nan 8.250 nan 0.000 0.439 15 E N 2.079 122.273 120.200 -0.011 0.000 2.440 15 E HA -0.280 4.072 4.350 0.002 0.000 0.246 15 E C 0.414 176.990 176.600 -0.040 0.000 1.165 15 E CA 1.005 57.392 56.400 -0.022 0.000 0.726 15 E CB -2.323 27.371 29.700 -0.010 0.000 1.271 15 E HN 1.138 nan 8.360 nan 0.000 0.397 16 G N -0.581 108.176 108.800 -0.071 0.000 2.153 16 G HA2 -0.339 3.623 3.960 0.002 0.000 0.252 16 G HA3 -0.339 3.623 3.960 0.002 0.000 0.252 16 G C 0.002 174.821 174.900 -0.135 0.000 0.994 16 G CA 0.733 45.748 45.100 -0.141 0.000 0.698 16 G HN 0.619 nan 8.290 nan 0.000 0.521 17 E N -1.455 118.719 120.200 -0.043 0.000 2.416 17 E HA 0.646 4.998 4.350 0.002 0.000 0.273 17 E C 0.279 176.951 176.600 0.119 0.000 0.935 17 E CA -0.657 55.753 56.400 0.017 0.000 0.784 17 E CB 1.914 31.630 29.700 0.026 0.000 1.301 17 E HN 0.339 nan 8.360 nan 0.000 0.454 18 V N 2.494 122.447 119.914 0.065 0.000 2.599 18 V HA 0.025 4.147 4.120 0.002 0.000 0.300 18 V C -0.006 175.850 176.094 -0.397 0.000 1.034 18 V CA 0.369 62.554 62.300 -0.192 0.000 1.115 18 V CB 0.758 32.255 31.823 -0.544 0.000 0.934 18 V HN 0.578 nan 8.190 nan 0.000 0.485 19 D N 4.026 124.191 120.400 -0.391 0.000 2.468 19 D HA 0.157 4.798 4.640 0.002 0.000 0.218 19 D C 0.525 176.571 176.300 -0.423 0.000 1.155 19 D CA -0.126 53.701 54.000 -0.287 0.000 0.924 19 D CB 0.379 41.073 40.800 -0.177 0.000 1.029 19 D HN 0.527 nan 8.370 nan 0.000 0.515 20 Y N 1.596 121.744 120.300 -0.253 0.000 2.373 20 Y HA -0.084 4.467 4.550 0.003 0.000 0.293 20 Y C 2.313 178.098 175.900 -0.192 0.000 1.129 20 Y CA 0.820 58.648 58.100 -0.454 0.000 1.226 20 Y CB 0.170 38.267 38.460 -0.605 0.000 1.000 20 Y HN 0.460 nan 8.280 nan 0.000 0.549 21 E N 0.531 120.755 120.200 0.040 0.000 2.047 21 E HA -0.219 4.133 4.350 0.002 0.000 0.191 21 E C 2.344 178.971 176.600 0.045 0.000 0.987 21 E CA 1.105 57.550 56.400 0.075 0.000 0.799 21 E CB -0.169 29.559 29.700 0.047 0.000 0.752 21 E HN 0.384 nan 8.360 nan 0.000 0.449 22 A N 1.125 123.929 122.820 -0.026 0.000 1.898 22 A HA -0.139 4.183 4.320 0.002 0.000 0.216 22 A C 2.153 179.721 177.584 -0.026 0.000 1.181 22 A CA 1.218 53.229 52.037 -0.044 0.000 0.620 22 A CB -0.675 18.268 19.000 -0.094 0.000 0.819 22 A HN 0.395 nan 8.150 nan 0.000 0.442 23 L N 0.289 121.471 121.223 -0.069 0.000 2.042 23 L HA -0.056 4.285 4.340 0.002 0.000 0.210 23 L C 2.373 179.381 176.870 0.230 0.000 1.076 23 L CA 2.305 57.145 54.840 0.001 0.000 0.749 23 L CB -1.103 40.857 42.059 -0.165 0.000 0.893 23 L HN 0.308 nan 8.230 nan 0.000 0.432 24 G N -1.001 108.004 108.800 0.340 0.000 2.418 24 G HA2 -0.309 3.652 3.960 0.002 0.000 0.217 24 G HA3 -0.309 3.652 3.960 0.002 0.000 0.217 24 G C 1.430 176.447 174.900 0.194 0.000 1.158 24 G CA 0.985 46.310 45.100 0.374 0.000 0.771 24 G HN 0.590 nan 8.290 nan 0.000 0.545 25 N N -0.302 118.479 118.700 0.135 0.000 2.244 25 N HA -0.052 4.689 4.740 0.002 0.000 0.183 25 N C 1.962 177.543 175.510 0.118 0.000 1.016 25 N CA 0.221 53.326 53.050 0.092 0.000 0.866 25 N CB -0.076 38.432 38.487 0.035 0.000 0.980 25 N HN 0.093 nan 8.380 nan 0.000 0.430 26 L N 1.369 122.666 121.223 0.124 0.000 2.046 26 L HA -0.072 4.270 4.340 0.002 0.000 0.208 26 L C 1.942 179.004 176.870 0.321 0.000 1.077 26 L CA 1.298 56.258 54.840 0.200 0.000 0.747 26 L CB -0.614 41.536 42.059 0.152 0.000 0.896 26 L HN 0.231 nan 8.230 nan 0.000 0.432 27 I N -1.078 119.633 120.570 0.236 0.000 2.226 27 I HA -0.276 3.896 4.170 0.002 0.000 0.245 27 I C 2.390 178.610 176.117 0.171 0.000 1.100 27 I CA 0.931 62.352 61.300 0.202 0.000 1.374 27 I CB -0.172 37.906 38.000 0.131 0.000 1.057 27 I HN 0.223 nan 8.210 nan 0.000 0.413 28 E N 0.729 121.017 120.200 0.146 0.000 2.077 28 E HA -0.234 4.117 4.350 0.002 0.000 0.193 28 E C 1.901 178.572 176.600 0.118 0.000 0.989 28 E CA 1.175 57.639 56.400 0.106 0.000 0.800 28 E CB -0.375 29.381 29.700 0.093 0.000 0.746 28 E HN 0.376 nan 8.360 nan 0.000 0.452 29 F N 0.467 120.397 119.950 -0.033 0.000 2.091 29 F HA -0.232 4.296 4.527 0.002 0.000 0.299 29 F C 1.906 177.573 175.800 -0.222 0.000 1.103 29 F CA 2.102 60.016 58.000 -0.144 0.000 1.228 29 F CB -0.478 38.393 39.000 -0.214 0.000 0.984 29 F HN 0.186 nan 8.300 nan 0.000 0.477 30 H N -1.613 117.427 119.070 -0.049 0.000 2.470 30 H HA 0.005 4.563 4.556 0.002 0.000 0.289 30 H C 2.320 177.577 175.328 -0.118 0.000 1.033 30 H CA 1.198 57.149 56.048 -0.162 0.000 1.331 30 H CB -0.240 29.495 29.762 -0.045 0.000 1.414 30 H HN 0.153 nan 8.280 nan 0.000 0.545 31 V N 1.272 121.204 119.914 0.031 0.000 2.307 31 V HA -0.229 3.892 4.120 0.002 0.000 0.245 31 V C 1.386 177.457 176.094 -0.039 0.000 1.045 31 V CA 2.213 64.516 62.300 0.006 0.000 1.024 31 V CB -0.325 31.508 31.823 0.017 0.000 0.651 31 V HN 0.660 nan 8.190 nan 0.000 0.449 32 D N -1.513 118.847 120.400 -0.067 0.000 2.340 32 D HA -0.041 4.601 4.640 0.002 0.000 0.220 32 D C 1.210 177.430 176.300 -0.133 0.000 1.039 32 D CA 0.244 54.197 54.000 -0.077 0.000 0.866 32 D CB -0.407 40.365 40.800 -0.046 0.000 0.913 32 D HN 0.308 nan 8.370 nan 0.000 0.523 33 N N 0.053 118.623 118.700 -0.218 0.000 2.203 33 N HA 0.165 4.906 4.740 0.002 0.000 0.207 33 N C 1.132 176.548 175.510 -0.157 0.000 1.130 33 N CA 0.588 53.480 53.050 -0.263 0.000 0.861 33 N CB 1.198 39.352 38.487 -0.556 0.000 1.005 33 N HN 0.361 nan 8.380 nan 0.000 0.507 34 G N 0.891 109.633 108.800 -0.097 0.000 2.143 34 G HA2 -0.270 3.692 3.960 0.002 0.000 0.249 34 G HA3 -0.270 3.692 3.960 0.002 0.000 0.249 34 G C 0.236 175.122 174.900 -0.024 0.000 0.981 34 G CA 0.438 45.508 45.100 -0.050 0.000 0.665 34 G HN 0.282 nan 8.290 nan 0.000 0.528 35 T N 1.068 115.619 114.554 -0.005 0.000 2.940 35 T HA 0.287 4.639 4.350 0.002 0.000 0.309 35 T C 1.216 175.925 174.700 0.015 0.000 1.056 35 T CA 0.458 62.579 62.100 0.035 0.000 1.137 35 T CB 0.918 69.864 68.868 0.129 0.000 0.976 35 T HN 0.190 nan 8.240 nan 0.000 0.547 36 D N 1.050 121.456 120.400 0.008 0.000 2.194 36 D HA 0.217 4.859 4.640 0.002 0.000 0.204 36 D C 0.715 177.024 176.300 0.015 0.000 0.964 36 D CA 0.675 54.682 54.000 0.012 0.000 0.846 36 D CB 0.299 41.109 40.800 0.018 0.000 0.962 36 D HN 0.654 nan 8.370 nan 0.000 0.490 37 A N -0.093 122.723 122.820 -0.007 0.000 2.605 37 A HA 0.596 4.917 4.320 0.002 0.000 0.294 37 A C -1.497 176.040 177.584 -0.080 0.000 1.062 37 A CA -0.637 51.390 52.037 -0.017 0.000 0.682 37 A CB 1.091 20.100 19.000 0.016 0.000 1.278 37 A HN -0.003 nan 8.150 nan 0.000 0.410 38 I N 1.515 122.035 120.570 -0.083 0.000 2.378 38 I HA 0.415 4.587 4.170 0.002 0.000 0.291 38 I C -0.822 175.228 176.117 -0.111 0.000 0.992 38 I CA -0.741 60.478 61.300 -0.134 0.000 1.154 38 I CB 1.721 39.659 38.000 -0.104 0.000 1.315 38 I HN 0.589 nan 8.210 nan 0.000 0.448 39 L N 9.291 130.431 121.223 -0.137 0.000 2.265 39 L HA 0.600 4.941 4.340 0.002 0.000 0.289 39 L C -0.379 176.431 176.870 -0.099 0.000 1.033 39 L CA -0.299 54.465 54.840 -0.125 0.000 0.814 39 L CB 1.320 43.282 42.059 -0.162 0.000 1.203 39 L HN 0.430 nan 8.230 nan 0.000 0.423 40 V N 1.722 121.597 119.914 -0.065 0.000 2.667 40 V HA 0.531 4.653 4.120 0.002 0.000 0.308 40 V C 0.640 176.705 176.094 -0.049 0.000 1.048 40 V CA -0.618 61.649 62.300 -0.055 0.000 0.928 40 V CB 0.992 32.803 31.823 -0.020 0.000 1.004 40 V HN 1.024 nan 8.190 nan 0.000 0.444 41 C N 2.152 121.402 119.300 -0.083 0.000 4.549 41 C HA -0.061 4.400 4.460 0.002 0.000 0.290 41 C C 1.267 176.263 174.990 0.010 0.000 1.328 41 C CA 0.484 59.445 59.018 -0.094 0.000 2.002 41 C CB -2.445 25.235 27.740 -0.101 0.000 1.238 41 C HN 1.686 nan 8.230 nan 0.000 0.780 42 G N 0.016 108.810 108.800 -0.010 0.000 2.531 42 G HA2 0.497 4.458 3.960 0.002 0.000 0.281 42 G HA3 0.497 4.458 3.960 0.002 0.000 0.281 42 G C 0.851 175.793 174.900 0.069 0.000 1.382 42 G CA 0.659 45.775 45.100 0.027 0.000 1.045 42 G HN 0.387 nan 8.290 nan 0.000 0.533 43 T N 0.134 114.765 114.554 0.129 0.000 2.746 43 T HA -0.129 4.222 4.350 0.002 0.000 0.267 43 T C 2.540 177.284 174.700 0.074 0.000 1.039 43 T CA 2.011 64.192 62.100 0.135 0.000 1.142 43 T CB -0.428 68.570 68.868 0.217 0.000 0.866 43 T HN 0.422 nan 8.240 nan 0.000 0.444 44 T N 1.002 115.583 114.554 0.045 0.000 2.962 44 T HA 0.035 4.386 4.350 0.002 0.000 0.270 44 T C 1.973 176.660 174.700 -0.021 0.000 1.088 44 T CA 1.041 63.149 62.100 0.013 0.000 1.127 44 T CB -0.371 68.493 68.868 -0.008 0.000 0.883 44 T HN 0.517 nan 8.240 nan 0.000 0.493 45 G N 0.429 109.207 108.800 -0.037 0.000 3.141 45 G HA2 0.195 4.156 3.960 0.002 0.000 0.218 45 G HA3 0.195 4.156 3.960 0.002 0.000 0.218 45 G C 0.154 175.007 174.900 -0.079 0.000 1.170 45 G CA -0.300 44.743 45.100 -0.095 0.000 0.769 45 G HN 0.531 nan 8.290 nan 0.000 0.546 46 E N -0.152 120.051 120.200 0.006 0.000 2.513 46 E HA -0.274 4.077 4.350 0.002 0.000 0.257 46 E C 1.890 178.534 176.600 0.074 0.000 1.098 46 E CA 0.255 56.699 56.400 0.074 0.000 0.752 46 E CB -1.434 28.365 29.700 0.166 0.000 1.324 46 E HN 0.628 nan 8.360 nan 0.000 0.403 47 S N -1.385 114.347 115.700 0.054 0.000 2.387 47 S HA -0.159 4.312 4.470 0.002 0.000 0.230 47 S C -0.746 173.986 174.600 0.221 0.000 1.035 47 S CA 1.234 59.503 58.200 0.116 0.000 1.014 47 S CB -0.733 62.628 63.200 0.268 0.000 0.836 47 S HN 0.197 nan 8.310 nan 0.000 0.466 48 P HA -0.069 nan 4.420 nan 0.000 0.216 48 P C 1.563 178.921 177.300 0.096 0.000 1.150 48 P CA 1.928 65.073 63.100 0.075 0.000 0.843 48 P CB -0.419 31.270 31.700 -0.018 0.000 0.787 49 T N -4.840 109.776 114.554 0.102 0.000 3.086 49 T HA 0.226 4.578 4.350 0.002 0.000 0.250 49 T C 0.509 175.266 174.700 0.095 0.000 1.074 49 T CA -0.097 62.048 62.100 0.075 0.000 0.988 49 T CB -0.599 68.292 68.868 0.038 0.000 0.988 49 T HN -0.085 nan 8.240 nan 0.000 0.530 50 L N 3.144 124.462 121.223 0.158 0.000 2.334 50 L HA 0.442 4.783 4.340 0.002 0.000 0.277 50 L C 1.094 178.118 176.870 0.256 0.000 1.075 50 L CA -0.972 53.960 54.840 0.153 0.000 0.804 50 L CB 1.287 43.326 42.059 -0.033 0.000 1.174 50 L HN 0.269 nan 8.230 nan 0.000 0.438 51 T N -1.580 113.097 114.554 0.206 0.000 2.766 51 T HA 0.055 4.406 4.350 0.002 0.000 0.295 51 T C 0.926 175.822 174.700 0.326 0.000 1.024 51 T CA -0.243 61.991 62.100 0.224 0.000 1.018 51 T CB 0.611 69.572 68.868 0.155 0.000 1.002 51 T HN 0.440 nan 8.240 nan 0.000 0.532 52 F N 0.529 120.544 119.950 0.107 0.000 2.171 52 F HA -0.017 4.512 4.527 0.003 0.000 0.300 52 F C 2.556 178.399 175.800 0.070 0.000 1.090 52 F CA 2.018 60.042 58.000 0.039 0.000 1.293 52 F CB -0.267 38.726 39.000 -0.012 0.000 1.013 52 F HN 0.915 nan 8.300 nan 0.000 0.486 53 E N 0.128 120.463 120.200 0.224 0.000 2.051 53 E HA -0.246 4.105 4.350 0.002 0.000 0.192 53 E C 2.037 178.677 176.600 0.067 0.000 0.991 53 E CA 1.718 58.186 56.400 0.114 0.000 0.799 53 E CB -0.214 29.560 29.700 0.124 0.000 0.748 53 E HN 0.576 nan 8.360 nan 0.000 0.449 54 E N -0.865 119.402 120.200 0.111 0.000 2.153 54 E HA -0.197 4.154 4.350 0.002 0.000 0.194 54 E C 1.998 178.631 176.600 0.056 0.000 0.988 54 E CA 1.055 57.514 56.400 0.099 0.000 0.811 54 E CB -0.120 29.639 29.700 0.097 0.000 0.746 54 E HN 0.412 nan 8.360 nan 0.000 0.466 55 H N 0.896 119.931 119.070 -0.059 0.000 2.293 55 H HA -0.084 4.474 4.556 0.002 0.000 0.300 55 H C 1.979 177.238 175.328 -0.115 0.000 1.082 55 H CA 1.673 57.657 56.048 -0.107 0.000 1.308 55 H CB 0.062 29.682 29.762 -0.237 0.000 1.375 55 H HN 0.150 nan 8.280 nan 0.000 0.495 56 E N -0.013 120.106 120.200 -0.135 0.000 2.097 56 E HA -0.233 4.118 4.350 0.002 0.000 0.196 56 E C 2.092 178.751 176.600 0.098 0.000 1.000 56 E CA 1.270 57.502 56.400 -0.280 0.000 0.804 56 E CB 0.047 29.341 29.700 -0.676 0.000 0.740 56 E HN 0.124 nan 8.360 nan 0.000 0.454 57 K N 0.778 121.229 120.400 0.085 0.000 2.057 57 K HA -0.094 4.228 4.320 0.002 0.000 0.206 57 K C 1.912 178.663 176.600 0.251 0.000 1.050 57 K CA 0.873 57.255 56.287 0.159 0.000 0.935 57 K CB -0.452 32.136 32.500 0.146 0.000 0.715 57 K HN -0.038 nan 8.250 nan 0.000 0.439 58 V N 1.051 121.097 119.914 0.221 0.000 2.343 58 V HA -0.223 3.899 4.120 0.002 0.000 0.247 58 V C 2.261 178.495 176.094 0.233 0.000 1.051 58 V CA 1.846 64.282 62.300 0.226 0.000 1.036 58 V CB -0.372 31.472 31.823 0.037 0.000 0.654 58 V HN 0.264 nan 8.190 nan 0.000 0.451 59 I N -0.097 120.581 120.570 0.180 0.000 2.179 59 I HA -0.264 3.908 4.170 0.002 0.000 0.242 59 I C 2.601 178.807 176.117 0.148 0.000 1.088 59 I CA 2.031 63.423 61.300 0.154 0.000 1.357 59 I CB -0.364 37.736 38.000 0.167 0.000 1.051 59 I HN 0.384 nan 8.210 nan 0.000 0.409 60 E N 0.799 121.112 120.200 0.188 0.000 2.106 60 E HA -0.264 4.087 4.350 0.002 0.000 0.192 60 E C 2.191 178.862 176.600 0.118 0.000 0.984 60 E CA 1.156 57.626 56.400 0.116 0.000 0.806 60 E CB -0.104 29.679 29.700 0.138 0.000 0.750 60 E HN 0.397 nan 8.360 nan 0.000 0.458 61 F N 1.092 121.077 119.950 0.058 0.000 2.102 61 F HA -0.173 4.355 4.527 0.002 0.000 0.298 61 F C 2.076 177.911 175.800 0.059 0.000 1.105 61 F CA 1.717 59.750 58.000 0.055 0.000 1.239 61 F CB -0.473 38.613 39.000 0.143 0.000 0.991 61 F HN 0.090 nan 8.300 nan 0.000 0.474 62 A N -0.233 122.711 122.820 0.206 0.000 1.877 62 A HA -0.137 4.185 4.320 0.002 0.000 0.216 62 A C 2.310 179.874 177.584 -0.033 0.000 1.186 62 A CA 2.030 54.118 52.037 0.084 0.000 0.620 62 A CB -1.385 17.687 19.000 0.120 0.000 0.822 62 A HN 0.283 nan 8.150 nan 0.000 0.443 63 V N 0.115 120.017 119.914 -0.019 0.000 2.295 63 V HA -0.269 3.853 4.120 0.002 0.000 0.246 63 V C 2.496 178.542 176.094 -0.081 0.000 1.049 63 V CA 2.400 64.676 62.300 -0.040 0.000 1.024 63 V CB -0.653 31.152 31.823 -0.029 0.000 0.648 63 V HN 0.546 nan 8.190 nan 0.000 0.447 64 K N -0.547 119.784 120.400 -0.115 0.000 2.025 64 K HA -0.113 4.208 4.320 0.002 0.000 0.207 64 K C 2.442 178.924 176.600 -0.197 0.000 1.049 64 K CA 1.012 57.214 56.287 -0.141 0.000 0.933 64 K CB -0.231 32.185 32.500 -0.140 0.000 0.714 64 K HN 0.213 nan 8.250 nan 0.000 0.438 65 R N 0.566 120.863 120.500 -0.338 0.000 2.096 65 R HA -0.029 4.312 4.340 0.002 0.000 0.235 65 R C 2.234 178.432 176.300 -0.170 0.000 1.127 65 R CA 1.265 57.161 56.100 -0.340 0.000 0.968 65 R CB -0.702 29.227 30.300 -0.618 0.000 0.861 65 R HN 0.225 nan 8.270 nan 0.000 0.440 66 A N 0.950 123.695 122.820 -0.125 0.000 1.978 66 A HA 0.019 4.340 4.320 0.002 0.000 0.220 66 A C 1.372 178.924 177.584 -0.053 0.000 1.170 66 A CA 1.462 53.464 52.037 -0.059 0.000 0.636 66 A CB -0.365 18.613 19.000 -0.036 0.000 0.810 66 A HN 0.385 nan 8.150 nan 0.000 0.448 67 A N -2.579 120.200 122.820 -0.068 0.000 2.704 67 A HA 0.144 4.465 4.320 0.002 0.000 0.299 67 A C 1.970 179.532 177.584 -0.036 0.000 1.507 67 A CA 1.442 53.447 52.037 -0.054 0.000 0.776 67 A CB -2.066 16.901 19.000 -0.054 0.000 1.027 67 A HN 2.593 nan 8.150 nan 0.000 0.475 68 G N -1.832 106.950 108.800 -0.031 0.000 2.168 68 G HA2 -0.386 3.576 3.960 0.002 0.000 0.263 68 G HA3 -0.386 3.576 3.960 0.002 0.000 0.263 68 G C 0.766 175.657 174.900 -0.016 0.000 0.977 68 G CA 1.225 46.312 45.100 -0.021 0.000 0.659 68 G HN 1.095 nan 8.290 nan 0.000 0.533 69 R N -0.727 119.763 120.500 -0.016 0.000 2.240 69 R HA 0.510 4.852 4.340 0.002 0.000 0.203 69 R C 1.072 177.369 176.300 -0.004 0.000 1.011 69 R CA 1.096 57.189 56.100 -0.011 0.000 1.007 69 R CB 0.549 30.843 30.300 -0.010 0.000 0.911 69 R HN 0.584 nan 8.270 nan 0.000 0.468 70 I N 0.271 120.840 120.570 -0.001 0.000 2.775 70 I HA 0.184 4.356 4.170 0.002 0.000 0.295 70 I C -1.161 174.962 176.117 0.010 0.000 1.287 70 I CA -0.931 60.373 61.300 0.007 0.000 1.029 70 I CB 1.804 39.812 38.000 0.014 0.000 1.282 70 I HN -0.164 nan 8.210 nan 0.000 0.426 71 K N 4.623 125.036 120.400 0.022 0.000 2.414 71 K HA 0.356 4.677 4.320 0.002 0.000 0.272 71 K C -1.130 175.487 176.600 0.029 0.000 0.993 71 K CA -0.220 56.093 56.287 0.043 0.000 0.964 71 K CB 1.316 33.870 32.500 0.090 0.000 0.925 71 K HN 0.358 nan 8.250 nan 0.000 0.487 72 V N 5.011 124.945 119.914 0.034 0.000 2.483 72 V HA 0.385 4.506 4.120 0.002 0.000 0.297 72 V C -0.187 175.914 176.094 0.011 0.000 1.027 72 V CA -0.755 61.551 62.300 0.010 0.000 0.855 72 V CB 1.501 33.329 31.823 0.008 0.000 0.995 72 V HN 0.567 nan 8.190 nan 0.000 0.424 73 I N 3.883 124.431 120.570 -0.038 0.000 2.404 73 I HA 0.750 4.921 4.170 0.002 0.000 0.293 73 I C 0.330 176.415 176.117 -0.054 0.000 0.992 73 I CA -0.570 60.681 61.300 -0.081 0.000 1.149 73 I CB 1.950 39.818 38.000 -0.220 0.000 1.315 73 I HN 0.661 nan 8.210 nan 0.000 0.446 74 A N 4.324 127.131 122.820 -0.022 0.000 2.292 74 A HA 0.713 5.035 4.320 0.002 0.000 0.319 74 A C 0.238 177.839 177.584 0.028 0.000 1.206 74 A CA -0.553 51.493 52.037 0.015 0.000 0.835 74 A CB 0.884 19.913 19.000 0.048 0.000 1.164 74 A HN 0.856 nan 8.150 nan 0.000 0.505 75 G N 1.101 109.931 108.800 0.050 0.000 2.365 75 G HA2 0.420 4.382 3.960 0.002 0.000 0.293 75 G HA3 0.420 4.382 3.960 0.002 0.000 0.293 75 G C 0.634 175.627 174.900 0.155 0.000 1.128 75 G CA 0.513 45.670 45.100 0.095 0.000 0.971 75 G HN 1.139 nan 8.290 nan 0.000 0.422 76 T N -0.188 114.444 114.554 0.130 0.000 3.043 76 T HA 0.384 4.736 4.350 0.002 0.000 0.272 76 T C 1.056 175.812 174.700 0.093 0.000 0.990 76 T CA 0.294 62.452 62.100 0.097 0.000 0.897 76 T CB 0.680 69.594 68.868 0.076 0.000 1.111 76 T HN 0.601 nan 8.240 nan 0.000 0.529 77 G N -0.411 108.478 108.800 0.149 0.000 2.522 77 G HA2 0.714 4.676 3.960 0.002 0.000 0.304 77 G HA3 0.714 4.676 3.960 0.002 0.000 0.304 77 G C -0.032 174.974 174.900 0.177 0.000 1.210 77 G CA -0.281 44.912 45.100 0.156 0.000 0.960 77 G HN 0.694 nan 8.290 nan 0.000 0.497 78 G N -1.004 107.865 108.800 0.116 0.000 2.494 78 G HA2 0.383 4.344 3.960 0.002 0.000 0.308 78 G HA3 0.383 4.344 3.960 0.002 0.000 0.308 78 G C -0.258 174.436 174.900 -0.343 0.000 1.263 78 G CA 0.120 45.248 45.100 0.048 0.000 0.840 78 G HN 0.872 nan 8.290 nan 0.000 0.479 79 N N -0.357 118.026 118.700 -0.529 0.000 2.238 79 N HA 0.513 5.254 4.740 0.002 0.000 0.222 79 N C 0.042 175.400 175.510 -0.254 0.000 1.133 79 N CA 0.395 53.113 53.050 -0.553 0.000 0.854 79 N CB 1.140 39.212 38.487 -0.692 0.000 1.041 79 N HN 0.803 nan 8.380 nan 0.000 0.510 80 A N -0.516 122.242 122.820 -0.104 0.000 2.332 80 A HA 0.559 4.881 4.320 0.002 0.000 0.300 80 A C 0.857 178.484 177.584 0.071 0.000 1.153 80 A CA -0.581 51.449 52.037 -0.012 0.000 0.764 80 A CB 0.834 19.842 19.000 0.014 0.000 1.174 80 A HN 0.121 nan 8.150 nan 0.000 0.467 81 T N 0.967 115.587 114.554 0.110 0.000 2.684 81 T HA -0.189 4.162 4.350 0.002 0.000 0.267 81 T C 1.761 176.446 174.700 -0.024 0.000 1.036 81 T CA 2.502 64.659 62.100 0.094 0.000 1.148 81 T CB -0.443 68.480 68.868 0.093 0.000 0.863 81 T HN 0.877 nan 8.240 nan 0.000 0.436 82 H N 1.890 120.894 119.070 -0.111 0.000 2.319 82 H HA -0.123 4.435 4.556 0.002 0.000 0.297 82 H C 2.280 177.448 175.328 -0.267 0.000 1.097 82 H CA 2.250 58.166 56.048 -0.220 0.000 1.285 82 H CB -0.125 29.519 29.762 -0.197 0.000 1.368 82 H HN 0.652 nan 8.280 nan 0.000 0.495 83 E N -0.461 119.694 120.200 -0.075 0.000 2.208 83 E HA -0.084 4.267 4.350 0.002 0.000 0.193 83 E C 2.328 178.983 176.600 0.092 0.000 0.988 83 E CA 0.757 57.154 56.400 -0.004 0.000 0.828 83 E CB -0.222 29.525 29.700 0.078 0.000 0.763 83 E HN 0.507 nan 8.360 nan 0.000 0.478 84 A N 1.677 124.510 122.820 0.020 0.000 1.930 84 A HA -0.083 4.238 4.320 0.002 0.000 0.217 84 A C 2.508 180.073 177.584 -0.032 0.000 1.175 84 A CA 1.234 53.277 52.037 0.010 0.000 0.627 84 A CB -0.716 18.253 19.000 -0.051 0.000 0.815 84 A HN 0.178 nan 8.150 nan 0.000 0.443 85 V N -0.395 119.442 119.914 -0.129 0.000 2.295 85 V HA -0.309 3.812 4.120 0.002 0.000 0.246 85 V C 2.305 178.400 176.094 0.002 0.000 1.049 85 V CA 2.353 64.576 62.300 -0.130 0.000 1.024 85 V CB -1.121 30.554 31.823 -0.248 0.000 0.648 85 V HN 0.739 nan 8.190 nan 0.000 0.447 86 H N -1.235 117.801 119.070 -0.056 0.000 2.321 86 H HA -0.184 4.373 4.556 0.002 0.000 0.300 86 H C 2.181 177.638 175.328 0.216 0.000 1.087 86 H CA 1.559 57.641 56.048 0.055 0.000 1.319 86 H CB 0.046 29.817 29.762 0.015 0.000 1.379 86 H HN 0.255 nan 8.280 nan 0.000 0.501 87 L N 0.440 121.896 121.223 0.387 0.000 2.093 87 L HA -0.122 4.219 4.340 0.002 0.000 0.208 87 L C 2.172 179.121 176.870 0.133 0.000 1.085 87 L CA 1.680 56.608 54.840 0.147 0.000 0.755 87 L CB -0.596 41.438 42.059 -0.043 0.000 0.904 87 L HN 0.156 nan 8.230 nan 0.000 0.435 88 T N -0.350 114.269 114.554 0.109 0.000 2.821 88 T HA -0.115 4.236 4.350 0.002 0.000 0.267 88 T C 1.896 176.646 174.700 0.084 0.000 1.046 88 T CA 1.159 63.306 62.100 0.078 0.000 1.139 88 T CB -0.392 68.501 68.868 0.043 0.000 0.871 88 T HN 0.486 nan 8.240 nan 0.000 0.454 89 A N 1.015 123.899 122.820 0.107 0.000 1.930 89 A HA -0.141 4.181 4.320 0.002 0.000 0.217 89 A C 1.989 179.632 177.584 0.098 0.000 1.175 89 A CA 2.085 54.179 52.037 0.095 0.000 0.627 89 A CB -0.845 18.225 19.000 0.116 0.000 0.815 89 A HN 0.664 nan 8.150 nan 0.000 0.443 90 H N 0.079 119.179 119.070 0.051 0.000 2.321 90 H HA 0.042 4.599 4.556 0.002 0.000 0.300 90 H C 2.163 177.503 175.328 0.020 0.000 1.087 90 H CA 2.014 58.081 56.048 0.032 0.000 1.319 90 H CB -0.329 29.442 29.762 0.014 0.000 1.379 90 H HN 0.361 nan 8.280 nan 0.000 0.501 91 A N 0.756 123.567 122.820 -0.016 0.000 1.917 91 A HA -0.258 4.063 4.320 0.002 0.000 0.219 91 A C 2.308 179.842 177.584 -0.083 0.000 1.182 91 A CA 2.228 54.230 52.037 -0.059 0.000 0.633 91 A CB -0.691 18.331 19.000 0.036 0.000 0.819 91 A HN 0.508 nan 8.150 nan 0.000 0.448 92 K N -0.141 120.237 120.400 -0.037 0.000 2.026 92 K HA -0.160 4.161 4.320 0.002 0.000 0.208 92 K C 1.924 178.489 176.600 -0.058 0.000 1.048 92 K CA 1.880 58.152 56.287 -0.025 0.000 0.929 92 K CB -0.280 32.221 32.500 0.003 0.000 0.713 92 K HN 0.347 nan 8.250 nan 0.000 0.439 93 E N 0.200 120.350 120.200 -0.084 0.000 2.110 93 E HA -0.111 4.241 4.350 0.002 0.000 0.193 93 E C 1.689 178.212 176.600 -0.129 0.000 0.988 93 E CA 1.613 57.959 56.400 -0.090 0.000 0.804 93 E CB -0.070 29.586 29.700 -0.074 0.000 0.745 93 E HN 0.383 nan 8.360 nan 0.000 0.458 94 V N -3.131 116.649 119.914 -0.223 0.000 3.646 94 V HA 0.365 4.487 4.120 0.002 0.000 0.277 94 V C 1.139 177.170 176.094 -0.105 0.000 1.274 94 V CA 0.691 62.879 62.300 -0.186 0.000 1.164 94 V CB -0.219 31.435 31.823 -0.282 0.000 0.926 94 V HN 0.217 nan 8.190 nan 0.000 0.442 95 G N -0.234 108.518 108.800 -0.080 0.000 2.137 95 G HA2 -0.052 3.910 3.960 0.002 0.000 0.237 95 G HA3 -0.052 3.910 3.960 0.002 0.000 0.237 95 G C 0.340 175.225 174.900 -0.025 0.000 1.002 95 G CA 0.165 45.238 45.100 -0.044 0.000 0.702 95 G HN 1.660 nan 8.290 nan 0.000 0.515 96 A N -0.142 122.664 122.820 -0.024 0.000 2.445 96 A HA 0.521 4.842 4.320 0.002 0.000 0.242 96 A C 1.231 178.837 177.584 0.037 0.000 1.075 96 A CA 0.709 52.749 52.037 0.006 0.000 0.777 96 A CB 0.323 19.329 19.000 0.009 0.000 1.013 96 A HN 0.283 nan 8.150 nan 0.000 0.493 97 D N 0.903 121.344 120.400 0.069 0.000 2.277 97 D HA 0.156 4.797 4.640 0.002 0.000 0.208 97 D C 0.852 177.293 176.300 0.234 0.000 0.962 97 D CA 1.647 55.719 54.000 0.121 0.000 0.865 97 D CB 0.347 41.234 40.800 0.145 0.000 0.939 97 D HN 0.736 nan 8.370 nan 0.000 0.510 98 G N -0.497 108.422 108.800 0.199 0.000 2.576 98 G HA2 0.531 4.492 3.960 0.002 0.000 0.290 98 G HA3 0.531 4.492 3.960 0.002 0.000 0.290 98 G C -1.953 172.978 174.900 0.052 0.000 1.442 98 G CA -0.244 44.990 45.100 0.223 0.000 0.792 98 G HN 0.125 nan 8.290 nan 0.000 0.491 99 A N -0.243 122.600 122.820 0.039 0.000 2.356 99 A HA 0.745 5.066 4.320 0.002 0.000 0.310 99 A C -1.155 176.433 177.584 0.007 0.000 1.075 99 A CA -0.591 51.461 52.037 0.025 0.000 0.746 99 A CB 1.729 20.767 19.000 0.063 0.000 1.221 99 A HN 1.573 nan 8.150 nan 0.000 0.443 100 L N 3.615 124.838 121.223 -0.001 0.000 2.265 100 L HA 0.649 4.991 4.340 0.002 0.000 0.289 100 L C -1.065 175.895 176.870 0.151 0.000 1.033 100 L CA -0.107 54.748 54.840 0.023 0.000 0.814 100 L CB 1.376 43.396 42.059 -0.065 0.000 1.203 100 L HN 0.388 nan 8.230 nan 0.000 0.423 101 V N 6.402 126.470 119.914 0.257 0.000 2.334 101 V HA 0.323 4.444 4.120 0.002 0.000 0.281 101 V C 0.182 176.572 176.094 0.492 0.000 1.016 101 V CA -0.703 61.799 62.300 0.337 0.000 0.832 101 V CB 1.424 33.456 31.823 0.349 0.000 0.999 101 V HN 0.604 nan 8.190 nan 0.000 0.439 102 V N 6.572 126.741 119.914 0.423 0.000 2.924 102 V HA 0.263 4.385 4.120 0.002 0.000 0.305 102 V C 0.476 176.773 176.094 0.337 0.000 1.073 102 V CA 0.168 62.709 62.300 0.402 0.000 1.098 102 V CB 1.884 33.916 31.823 0.347 0.000 1.000 102 V HN 0.627 nan 8.190 nan 0.000 0.484 103 V N 8.604 128.698 119.914 0.300 0.000 2.529 103 V HA 0.150 4.272 4.120 0.002 0.000 0.292 103 V C -1.987 174.117 176.094 0.016 0.000 1.028 103 V CA -1.004 61.456 62.300 0.267 0.000 1.074 103 V CB 0.698 32.635 31.823 0.189 0.000 0.958 103 V HN 0.901 nan 8.190 nan 0.000 0.481 104 P HA -0.029 nan 4.420 nan 0.000 0.257 104 P C -0.917 176.239 177.300 -0.240 0.000 1.162 104 P CA 0.601 63.450 63.100 -0.418 0.000 0.762 104 P CB -0.063 31.311 31.700 -0.543 0.000 0.753 105 Y N 2.399 122.695 120.300 -0.007 0.000 2.354 105 Y HA 0.379 4.930 4.550 0.002 0.000 0.322 105 Y C 1.510 177.492 175.900 0.137 0.000 1.253 105 Y CA -1.142 56.986 58.100 0.047 0.000 1.272 105 Y CB 0.149 38.643 38.460 0.056 0.000 1.255 105 Y HN 0.479 nan 8.280 nan 0.000 0.500 106 Y N 1.246 121.652 120.300 0.176 0.000 2.818 106 Y HA -0.468 4.083 4.550 0.002 0.000 0.487 106 Y C 1.285 177.202 175.900 0.028 0.000 1.146 106 Y CA 2.469 60.636 58.100 0.111 0.000 2.839 106 Y CB -1.614 36.958 38.460 0.187 0.000 0.893 106 Y HN 0.850 nan 8.280 nan 0.000 0.545 107 N N 1.406 120.040 118.700 -0.110 0.000 2.461 107 N HA 0.026 4.767 4.740 0.002 0.000 0.188 107 N C -0.138 175.273 175.510 -0.165 0.000 1.134 107 N CA 0.977 53.898 53.050 -0.214 0.000 0.878 107 N CB -0.367 38.054 38.487 -0.111 0.000 0.972 107 N HN 0.569 nan 8.380 nan 0.000 0.456 108 K N 0.812 121.139 120.400 -0.122 0.000 3.777 108 K HA -0.134 4.188 4.320 0.002 0.000 0.276 108 K C -2.049 174.509 176.600 -0.069 0.000 0.877 108 K CA 0.277 56.515 56.287 -0.082 0.000 0.724 108 K CB -1.235 31.216 32.500 -0.082 0.000 1.589 108 K HN 0.469 nan 8.250 nan 0.000 0.444 109 P HA -0.041 nan 4.420 nan 0.000 0.271 109 P C 0.413 177.706 177.300 -0.012 0.000 1.233 109 P CA -0.079 62.992 63.100 -0.048 0.000 0.789 109 P CB 0.498 32.159 31.700 -0.065 0.000 0.951 110 T N -1.260 113.296 114.554 0.003 0.000 2.726 110 T HA 0.041 4.393 4.350 0.002 0.000 0.294 110 T C 1.423 176.152 174.700 0.049 0.000 1.013 110 T CA -0.415 61.697 62.100 0.019 0.000 0.996 110 T CB 0.253 69.132 68.868 0.019 0.000 1.016 110 T HN 0.269 nan 8.240 nan 0.000 0.529 111 Q N -0.024 119.807 119.800 0.052 0.000 2.135 111 Q HA -0.111 4.231 4.340 0.002 0.000 0.204 111 Q C 2.346 178.421 176.000 0.125 0.000 0.981 111 Q CA 1.488 57.340 55.803 0.081 0.000 0.856 111 Q CB -0.525 28.244 28.738 0.052 0.000 0.902 111 Q HN 0.723 nan 8.270 nan 0.000 0.425 112 R N 0.406 120.967 120.500 0.101 0.000 2.096 112 R HA -0.066 4.275 4.340 0.002 0.000 0.235 112 R C 2.157 178.572 176.300 0.192 0.000 1.127 112 R CA 1.726 57.914 56.100 0.147 0.000 0.968 112 R CB -0.994 29.362 30.300 0.093 0.000 0.861 112 R HN 0.310 nan 8.270 nan 0.000 0.440 113 G N 0.198 109.071 108.800 0.121 0.000 2.408 113 G HA2 -0.172 3.789 3.960 0.002 0.000 0.217 113 G HA3 -0.172 3.789 3.960 0.002 0.000 0.217 113 G C 1.403 176.383 174.900 0.134 0.000 1.150 113 G CA 0.785 45.943 45.100 0.096 0.000 0.776 113 G HN 0.318 nan 8.290 nan 0.000 0.542 114 L N -0.965 120.362 121.223 0.174 0.000 2.093 114 L HA -0.022 4.319 4.340 0.002 0.000 0.208 114 L C 2.566 179.684 176.870 0.414 0.000 1.085 114 L CA 1.038 56.046 54.840 0.279 0.000 0.755 114 L CB -0.509 41.718 42.059 0.280 0.000 0.904 114 L HN 0.288 nan 8.230 nan 0.000 0.435 115 Y N 1.409 121.833 120.300 0.207 0.000 2.114 115 Y HA -0.249 4.303 4.550 0.002 0.000 0.284 115 Y C 2.533 178.537 175.900 0.174 0.000 1.143 115 Y CA 1.634 59.845 58.100 0.183 0.000 1.135 115 Y CB -0.197 38.328 38.460 0.107 0.000 0.980 115 Y HN 0.167 nan 8.280 nan 0.000 0.499 116 E N -1.124 119.094 120.200 0.031 0.000 2.150 116 E HA -0.269 4.082 4.350 0.002 0.000 0.193 116 E C 1.979 178.539 176.600 -0.067 0.000 0.985 116 E CA 1.365 57.701 56.400 -0.107 0.000 0.814 116 E CB -0.528 29.190 29.700 0.030 0.000 0.752 116 E HN 0.665 nan 8.360 nan 0.000 0.466 117 H N 0.467 119.484 119.070 -0.088 0.000 2.270 117 H HA -0.149 4.409 4.556 0.002 0.000 0.299 117 H C 1.782 176.972 175.328 -0.231 0.000 1.077 117 H CA 1.882 57.816 56.048 -0.190 0.000 1.294 117 H CB -0.353 29.240 29.762 -0.281 0.000 1.371 117 H HN 0.030 nan 8.280 nan 0.000 0.491 118 F N 0.833 120.746 119.950 -0.063 0.000 2.186 118 F HA -0.054 4.475 4.527 0.003 0.000 0.299 118 F C 2.712 178.414 175.800 -0.163 0.000 1.090 118 F CA 1.518 59.452 58.000 -0.111 0.000 1.307 118 F CB -0.323 38.695 39.000 0.031 0.000 1.019 118 F HN 0.193 nan 8.300 nan 0.000 0.489 119 K N -0.027 120.324 120.400 -0.082 0.000 2.057 119 K HA -0.158 4.163 4.320 0.002 0.000 0.207 119 K C 1.958 178.471 176.600 -0.145 0.000 1.049 119 K CA 1.897 58.069 56.287 -0.193 0.000 0.931 119 K CB -0.333 31.864 32.500 -0.505 0.000 0.714 119 K HN 0.150 nan 8.250 nan 0.000 0.440 120 T N 0.848 115.300 114.554 -0.169 0.000 2.684 120 T HA -0.126 4.226 4.350 0.002 0.000 0.267 120 T C 1.888 176.508 174.700 -0.134 0.000 1.036 120 T CA 1.558 63.574 62.100 -0.141 0.000 1.148 120 T CB -0.196 68.584 68.868 -0.146 0.000 0.863 120 T HN 0.014 nan 8.240 nan 0.000 0.436 121 V N 1.739 121.540 119.914 -0.189 0.000 2.261 121 V HA -0.182 3.939 4.120 0.002 0.000 0.246 121 V C 2.909 178.969 176.094 -0.057 0.000 1.047 121 V CA 1.796 64.004 62.300 -0.152 0.000 1.015 121 V CB -1.270 30.419 31.823 -0.223 0.000 0.642 121 V HN 0.539 nan 8.190 nan 0.000 0.446 122 A N -0.799 122.009 122.820 -0.020 0.000 1.902 122 A HA -0.283 4.039 4.320 0.002 0.000 0.217 122 A C 2.172 179.756 177.584 0.000 0.000 1.181 122 A CA 1.963 54.010 52.037 0.017 0.000 0.623 122 A CB -0.476 18.552 19.000 0.047 0.000 0.818 122 A HN 0.658 nan 8.150 nan 0.000 0.443 123 Q N -0.963 118.825 119.800 -0.021 0.000 2.172 123 Q HA -0.104 4.237 4.340 0.002 0.000 0.200 123 Q C 1.708 177.700 176.000 -0.014 0.000 0.964 123 Q CA 1.049 56.842 55.803 -0.017 0.000 0.855 123 Q CB -0.064 28.657 28.738 -0.029 0.000 0.918 123 Q HN 0.602 nan 8.270 nan 0.000 0.444 124 E N 0.166 120.353 120.200 -0.023 0.000 2.158 124 E HA -0.006 4.346 4.350 0.002 0.000 0.191 124 E C 0.107 176.707 176.600 -0.000 0.000 0.982 124 E CA 0.503 56.894 56.400 -0.015 0.000 0.823 124 E CB 0.596 30.277 29.700 -0.032 0.000 0.766 124 E HN 0.043 nan 8.360 nan 0.000 0.468 125 V N 2.208 122.123 119.914 0.002 0.000 2.443 125 V HA 0.118 4.239 4.120 0.002 0.000 0.293 125 V C -0.423 175.683 176.094 0.020 0.000 1.021 125 V CA -0.937 61.372 62.300 0.015 0.000 0.848 125 V CB 1.746 33.582 31.823 0.022 0.000 0.998 125 V HN -0.122 nan 8.190 nan 0.000 0.424 126 D N 4.714 125.125 120.400 0.018 0.000 2.608 126 D HA 0.300 4.942 4.640 0.002 0.000 0.224 126 D C -0.451 175.863 176.300 0.024 0.000 1.123 126 D CA 0.417 54.428 54.000 0.018 0.000 1.030 126 D CB -0.018 40.789 40.800 0.011 0.000 1.093 126 D HN 0.569 nan 8.370 nan 0.000 0.497 127 I N 0.881 121.473 120.570 0.037 0.000 2.686 127 I HA 0.444 4.615 4.170 0.002 0.000 0.295 127 I C -2.605 173.559 176.117 0.079 0.000 1.114 127 I CA -2.886 58.445 61.300 0.052 0.000 1.038 127 I CB 2.413 40.446 38.000 0.055 0.000 1.238 127 I HN -0.090 nan 8.210 nan 0.000 0.420 128 P HA 0.248 nan 4.420 nan 0.000 0.264 128 P C -1.125 176.301 177.300 0.211 0.000 1.193 128 P CA 0.435 63.630 63.100 0.159 0.000 0.763 128 P CB 0.338 32.143 31.700 0.175 0.000 0.810 129 I N 4.129 124.804 120.570 0.175 0.000 2.474 129 I HA 0.397 4.568 4.170 0.002 0.000 0.294 129 I C 0.041 176.230 176.117 0.120 0.000 1.005 129 I CA -0.719 60.669 61.300 0.146 0.000 1.113 129 I CB 1.596 39.687 38.000 0.152 0.000 1.289 129 I HN 0.106 nan 8.210 nan 0.000 0.436 130 I N 6.623 127.228 120.570 0.059 0.000 2.362 130 I HA 0.392 4.564 4.170 0.002 0.000 0.289 130 I C -0.105 176.068 176.117 0.094 0.000 0.994 130 I CA -0.535 60.765 61.300 0.001 0.000 1.158 130 I CB 1.423 39.325 38.000 -0.162 0.000 1.315 130 I HN 0.355 nan 8.210 nan 0.000 0.451 131 I N 5.987 126.609 120.570 0.087 0.000 2.575 131 I HA 0.023 4.194 4.170 0.002 0.000 0.285 131 I C -0.698 175.550 176.117 0.219 0.000 1.085 131 I CA -0.131 61.221 61.300 0.087 0.000 1.403 131 I CB 0.520 38.420 38.000 -0.166 0.000 1.409 131 I HN 0.470 nan 8.210 nan 0.000 0.557 132 Y N 6.753 127.140 120.300 0.145 0.000 2.447 132 Y HA 0.385 4.936 4.550 0.002 0.000 0.325 132 Y C -0.690 175.296 175.900 0.144 0.000 0.976 132 Y CA -1.801 56.374 58.100 0.124 0.000 1.280 132 Y CB 0.762 39.301 38.460 0.132 0.000 1.104 132 Y HN 0.538 nan 8.280 nan 0.000 0.486 133 N N 6.277 125.077 118.700 0.167 0.000 2.437 133 N HA 0.419 5.161 4.740 0.002 0.000 0.259 133 N C -1.398 174.066 175.510 -0.076 0.000 0.983 133 N CA -0.266 52.789 53.050 0.009 0.000 0.937 133 N CB 0.641 39.165 38.487 0.062 0.000 1.122 133 N HN 0.743 nan 8.380 nan 0.000 0.499 134 I N 5.298 125.750 120.570 -0.197 0.000 2.787 134 I HA 0.361 4.532 4.170 0.002 0.000 0.275 134 I C -2.217 173.852 176.117 -0.080 0.000 1.371 134 I CA -1.965 59.247 61.300 -0.148 0.000 0.949 134 I CB 1.614 39.444 38.000 -0.282 0.000 1.407 134 I HN 0.494 nan 8.210 nan 0.000 0.557 135 P HA -0.177 nan 4.420 nan 0.000 0.217 135 P C 1.623 178.926 177.300 0.005 0.000 1.148 135 P CA 1.647 64.745 63.100 -0.004 0.000 0.828 135 P CB 0.130 31.832 31.700 0.005 0.000 0.783 136 S N -1.475 114.226 115.700 0.002 0.000 2.469 136 S HA -0.068 4.404 4.470 0.002 0.000 0.238 136 S C 1.825 176.436 174.600 0.019 0.000 0.998 136 S CA 0.801 59.008 58.200 0.012 0.000 0.957 136 S CB -0.579 62.628 63.200 0.012 0.000 0.764 136 S HN 0.170 nan 8.310 nan 0.000 0.514 137 R N 0.298 120.804 120.500 0.010 0.000 2.194 137 R HA 0.117 4.459 4.340 0.002 0.000 0.194 137 R C 2.528 178.855 176.300 0.045 0.000 0.985 137 R CA 1.143 57.252 56.100 0.015 0.000 1.104 137 R CB -0.452 29.844 30.300 -0.006 0.000 1.092 137 R HN 0.639 nan 8.270 nan 0.000 0.555 138 T N -2.348 112.236 114.554 0.051 0.000 3.043 138 T HA -0.041 4.311 4.350 0.002 0.000 0.263 138 T C 1.266 176.028 174.700 0.103 0.000 1.094 138 T CA 0.588 62.763 62.100 0.125 0.000 1.127 138 T CB -0.242 68.678 68.868 0.088 0.000 0.905 138 T HN 0.308 nan 8.240 nan 0.000 0.490 139 C N 0.584 119.920 119.300 0.059 0.000 4.417 139 C HA -0.020 4.441 4.460 0.002 0.000 0.284 139 C C 0.183 175.189 174.990 0.026 0.000 1.379 139 C CA 0.428 59.473 59.018 0.044 0.000 1.918 139 C CB -2.623 25.153 27.740 0.060 0.000 1.280 139 C HN 0.774 nan 8.230 nan 0.000 0.783 140 V N -0.559 119.369 119.914 0.024 0.000 3.204 140 V HA 0.760 4.881 4.120 0.002 0.000 0.298 140 V C -1.132 174.975 176.094 0.023 0.000 1.328 140 V CA -0.206 62.104 62.300 0.017 0.000 1.035 140 V CB 2.252 34.081 31.823 0.010 0.000 1.095 140 V HN 0.359 nan 8.190 nan 0.000 0.442 141 E N 3.074 123.289 120.200 0.025 0.000 2.272 141 E HA 0.501 4.853 4.350 0.002 0.000 0.269 141 E C -1.345 175.280 176.600 0.042 0.000 0.877 141 E CA -0.751 55.667 56.400 0.030 0.000 0.755 141 E CB 2.160 31.872 29.700 0.020 0.000 1.192 141 E HN 0.774 nan 8.360 nan 0.000 0.422 142 I N 4.198 124.800 120.570 0.053 0.000 2.396 142 I HA 0.131 4.302 4.170 0.002 0.000 0.289 142 I C 0.182 176.319 176.117 0.033 0.000 1.056 142 I CA -0.084 61.252 61.300 0.060 0.000 1.365 142 I CB 0.581 38.615 38.000 0.057 0.000 1.407 142 I HN 0.636 nan 8.210 nan 0.000 0.509 143 S N 5.605 121.325 115.700 0.032 0.000 2.584 143 S HA 0.079 4.551 4.470 0.002 0.000 0.270 143 S C 1.132 175.737 174.600 0.009 0.000 1.346 143 S CA -0.741 57.469 58.200 0.017 0.000 1.018 143 S CB 1.616 64.824 63.200 0.013 0.000 0.899 143 S HN 0.538 nan 8.310 nan 0.000 0.542 144 V N 1.351 121.264 119.914 -0.002 0.000 2.626 144 V HA -0.110 4.011 4.120 0.002 0.000 0.252 144 V C 2.152 178.254 176.094 0.013 0.000 1.067 144 V CA 1.934 64.228 62.300 -0.009 0.000 1.081 144 V CB -1.038 30.772 31.823 -0.023 0.000 0.686 144 V HN 0.829 nan 8.190 nan 0.000 0.468 145 D N 0.254 120.656 120.400 0.004 0.000 2.097 145 D HA -0.134 4.507 4.640 0.002 0.000 0.195 145 D C 2.325 178.669 176.300 0.074 0.000 0.989 145 D CA 1.926 55.938 54.000 0.020 0.000 0.827 145 D CB -0.334 40.456 40.800 -0.016 0.000 0.966 145 D HN 0.387 nan 8.370 nan 0.000 0.456 146 T N 0.712 115.296 114.554 0.050 0.000 2.777 146 T HA -0.092 4.259 4.350 0.002 0.000 0.266 146 T C 2.156 176.902 174.700 0.075 0.000 1.040 146 T CA 0.900 63.044 62.100 0.074 0.000 1.141 146 T CB -0.121 68.805 68.868 0.096 0.000 0.868 146 T HN 0.138 nan 8.240 nan 0.000 0.444 147 M N 0.133 119.744 119.600 0.019 0.000 2.117 147 M HA -0.008 4.473 4.480 0.002 0.000 0.262 147 M C 2.080 178.328 176.300 -0.086 0.000 1.065 147 M CA 1.638 56.899 55.300 -0.066 0.000 1.114 147 M CB -0.522 32.008 32.600 -0.118 0.000 1.361 147 M HN 0.228 nan 8.290 nan 0.000 0.408 148 F N 1.181 121.037 119.950 -0.157 0.000 2.126 148 F HA -0.247 4.281 4.527 0.002 0.000 0.299 148 F C 2.428 178.181 175.800 -0.078 0.000 1.096 148 F CA 1.862 59.772 58.000 -0.150 0.000 1.255 148 F CB -0.167 38.763 39.000 -0.117 0.000 0.997 148 F HN -0.046 nan 8.300 nan 0.000 0.479 149 K N 0.392 120.812 120.400 0.033 0.000 2.026 149 K HA -0.155 4.166 4.320 0.002 0.000 0.208 149 K C 2.129 178.740 176.600 0.019 0.000 1.048 149 K CA 1.723 57.999 56.287 -0.019 0.000 0.929 149 K CB -0.322 32.174 32.500 -0.005 0.000 0.713 149 K HN 0.382 nan 8.250 nan 0.000 0.439 150 L N 0.369 121.652 121.223 0.100 0.000 2.017 150 L HA -0.174 4.168 4.340 0.002 0.000 0.208 150 L C 2.592 179.465 176.870 0.005 0.000 1.073 150 L CA 1.388 56.299 54.840 0.119 0.000 0.745 150 L CB -0.517 41.599 42.059 0.095 0.000 0.894 150 L HN 0.292 nan 8.230 nan 0.000 0.432 151 A N -1.085 121.678 122.820 -0.094 0.000 1.972 151 A HA -0.173 4.149 4.320 0.002 0.000 0.219 151 A C 2.474 179.969 177.584 -0.148 0.000 1.169 151 A CA 2.008 53.989 52.037 -0.094 0.000 0.635 151 A CB -0.464 18.391 19.000 -0.242 0.000 0.810 151 A HN 0.390 nan 8.150 nan 0.000 0.446 152 S N -1.040 114.484 115.700 -0.293 0.000 2.371 152 S HA 0.039 4.511 4.470 0.002 0.000 0.224 152 S C 2.282 176.811 174.600 -0.118 0.000 1.029 152 S CA 1.469 59.493 58.200 -0.294 0.000 0.978 152 S CB -0.279 62.621 63.200 -0.501 0.000 0.833 152 S HN 0.859 nan 8.310 nan 0.000 0.466 153 E N -0.296 119.873 120.200 -0.052 0.000 2.158 153 E HA 0.011 4.362 4.350 0.002 0.000 0.191 153 E C 0.783 177.393 176.600 0.018 0.000 0.982 153 E CA 0.930 57.340 56.400 0.016 0.000 0.823 153 E CB -0.562 29.198 29.700 0.100 0.000 0.766 153 E HN 0.573 nan 8.360 nan 0.000 0.468 154 C N 1.094 120.406 119.300 0.020 0.000 2.271 154 C HA 0.446 4.907 4.460 0.002 0.000 0.323 154 C C 1.525 176.535 174.990 0.033 0.000 1.245 154 C CA -0.574 58.461 59.018 0.027 0.000 1.548 154 C CB 0.400 28.163 27.740 0.038 0.000 2.214 154 C HN 0.737 nan 8.230 nan 0.000 0.477 155 E N 2.670 122.885 120.200 0.024 0.000 2.160 155 E HA -0.217 4.135 4.350 0.002 0.000 0.195 155 E C 1.587 178.210 176.600 0.039 0.000 0.991 155 E CA 1.753 58.169 56.400 0.026 0.000 0.810 155 E CB 0.088 29.797 29.700 0.014 0.000 0.742 155 E HN 0.930 nan 8.360 nan 0.000 0.466 156 N N -0.222 118.504 118.700 0.044 0.000 2.398 156 N HA 0.039 4.780 4.740 0.002 0.000 0.188 156 N C 0.224 175.786 175.510 0.087 0.000 1.122 156 N CA -0.133 52.950 53.050 0.055 0.000 0.866 156 N CB 0.178 38.694 38.487 0.048 0.000 0.970 156 N HN 0.050 nan 8.380 nan 0.000 0.462 157 I N 2.284 122.917 120.570 0.106 0.000 2.282 157 I HA 0.043 4.215 4.170 0.002 0.000 0.290 157 I C 0.914 177.153 176.117 0.204 0.000 1.090 157 I CA -0.605 60.785 61.300 0.151 0.000 1.231 157 I CB 1.276 39.365 38.000 0.148 0.000 1.434 157 I HN 0.134 nan 8.210 nan 0.000 0.487 158 V N 2.607 122.580 119.914 0.097 0.000 3.643 158 V HA 0.634 4.756 4.120 0.002 0.000 0.280 158 V C 0.627 176.352 176.094 -0.616 0.000 1.351 158 V CA 0.301 62.567 62.300 -0.056 0.000 1.073 158 V CB 0.065 31.868 31.823 -0.034 0.000 0.863 158 V HN 0.593 nan 8.190 nan 0.000 0.436 159 A N -0.400 122.046 122.820 -0.623 0.000 2.581 159 A HA 0.857 5.178 4.320 0.002 0.000 0.290 159 A C -0.766 176.602 177.584 -0.361 0.000 1.119 159 A CA 0.089 51.566 52.037 -0.935 0.000 0.670 159 A CB 1.504 20.305 19.000 -0.332 0.000 1.280 159 A HN 0.617 nan 8.150 nan 0.000 0.425 160 S N -0.362 115.235 115.700 -0.172 0.000 2.572 160 S HA 0.533 5.005 4.470 0.002 0.000 0.274 160 S C -1.163 173.477 174.600 0.068 0.000 1.150 160 S CA -0.519 57.739 58.200 0.097 0.000 0.944 160 S CB 1.164 64.544 63.200 0.300 0.000 1.071 160 S HN 0.821 nan 8.310 nan 0.000 0.479 161 K N 3.379 123.835 120.400 0.094 0.000 2.267 161 K HA 0.288 4.609 4.320 0.002 0.000 0.282 161 K C -0.842 175.876 176.600 0.196 0.000 1.078 161 K CA -0.350 55.988 56.287 0.084 0.000 0.903 161 K CB 0.447 32.937 32.500 -0.017 0.000 1.111 161 K HN 0.509 nan 8.250 nan 0.000 0.475 162 E N 2.930 123.211 120.200 0.135 0.000 2.063 162 E HA 0.066 4.418 4.350 0.002 0.000 0.265 162 E C -0.865 175.802 176.600 0.111 0.000 0.919 162 E CA -0.280 56.198 56.400 0.130 0.000 0.756 162 E CB 1.521 31.279 29.700 0.096 0.000 1.120 162 E HN 0.622 nan 8.360 nan 0.000 0.414 163 S N 1.715 117.501 115.700 0.142 0.000 2.921 163 S HA 0.362 4.833 4.470 0.002 0.000 0.244 163 S C 0.085 174.713 174.600 0.047 0.000 1.291 163 S CA -0.649 57.610 58.200 0.098 0.000 1.010 163 S CB 0.641 63.943 63.200 0.168 0.000 1.255 163 S HN 0.262 nan 8.310 nan 0.000 0.492 164 T N 2.130 116.701 114.554 0.028 0.000 2.933 164 T HA 0.600 4.952 4.350 0.002 0.000 0.305 164 T C -2.541 172.161 174.700 0.003 0.000 1.092 164 T CA -1.657 60.451 62.100 0.015 0.000 1.008 164 T CB 2.013 70.896 68.868 0.024 0.000 1.102 164 T HN 0.243 nan 8.240 nan 0.000 0.469 165 P HA 0.179 nan 4.420 nan 0.000 0.261 165 P C -0.017 177.285 177.300 0.002 0.000 1.268 165 P CA -0.122 62.975 63.100 -0.005 0.000 0.833 165 P CB 0.090 31.785 31.700 -0.008 0.000 1.231 166 N N 1.260 119.963 118.700 0.006 0.000 2.482 166 N HA 0.112 4.853 4.740 0.002 0.000 0.242 166 N C 1.187 176.701 175.510 0.008 0.000 1.100 166 N CA -0.079 52.974 53.050 0.006 0.000 0.946 166 N CB 0.226 38.717 38.487 0.007 0.000 1.227 166 N HN -0.204 nan 8.380 nan 0.000 0.508 167 M N 0.938 120.541 119.600 0.005 0.000 2.279 167 M HA -0.101 4.381 4.480 0.002 0.000 0.264 167 M C 0.676 176.978 176.300 0.003 0.000 1.062 167 M CA 1.002 56.304 55.300 0.003 0.000 1.099 167 M CB -0.481 32.117 32.600 -0.004 0.000 1.394 167 M HN 0.412 nan 8.290 nan 0.000 0.426 168 D N -0.141 120.260 120.400 0.001 0.000 2.178 168 D HA -0.152 4.489 4.640 0.002 0.000 0.201 168 D C 2.079 178.380 176.300 0.002 0.000 0.980 168 D CA 0.897 54.896 54.000 -0.001 0.000 0.842 168 D CB -0.272 40.526 40.800 -0.004 0.000 0.948 168 D HN 0.396 nan 8.370 nan 0.000 0.472 169 R N 0.511 121.015 120.500 0.007 0.000 2.092 169 R HA -0.100 4.242 4.340 0.002 0.000 0.231 169 R C 2.028 178.341 176.300 0.021 0.000 1.119 169 R CA 0.750 56.856 56.100 0.011 0.000 0.970 169 R CB -0.052 30.258 30.300 0.016 0.000 0.864 169 R HN 0.051 nan 8.270 nan 0.000 0.440 170 I N 0.877 121.462 120.570 0.026 0.000 2.179 170 I HA -0.204 3.968 4.170 0.002 0.000 0.242 170 I C 2.226 178.364 176.117 0.035 0.000 1.088 170 I CA 1.269 62.593 61.300 0.040 0.000 1.357 170 I CB -1.293 36.728 38.000 0.035 0.000 1.051 170 I HN 0.163 nan 8.210 nan 0.000 0.409 171 S N 0.527 116.238 115.700 0.018 0.000 2.359 171 S HA -0.171 4.301 4.470 0.002 0.000 0.224 171 S C 1.849 176.455 174.600 0.011 0.000 1.035 171 S CA 1.164 59.372 58.200 0.012 0.000 1.018 171 S CB -0.147 63.053 63.200 0.000 0.000 0.876 171 S HN 0.437 nan 8.310 nan 0.000 0.448 172 E N 0.954 121.156 120.200 0.003 0.000 2.058 172 E HA -0.106 4.245 4.350 0.002 0.000 0.194 172 E C 2.083 178.681 176.600 -0.003 0.000 0.997 172 E CA 0.911 57.306 56.400 -0.009 0.000 0.801 172 E CB -0.408 29.282 29.700 -0.016 0.000 0.746 172 E HN 0.527 nan 8.360 nan 0.000 0.450 173 I N 0.600 121.179 120.570 0.014 0.000 2.179 173 I HA -0.237 3.934 4.170 0.002 0.000 0.242 173 I C 2.520 178.666 176.117 0.047 0.000 1.088 173 I CA 0.736 62.046 61.300 0.018 0.000 1.357 173 I CB -0.382 37.654 38.000 0.060 0.000 1.051 173 I HN -0.074 nan 8.210 nan 0.000 0.409 174 V N 1.133 121.091 119.914 0.073 0.000 2.287 174 V HA -0.337 3.785 4.120 0.002 0.000 0.248 174 V C 2.551 178.684 176.094 0.064 0.000 1.053 174 V CA 2.145 64.498 62.300 0.088 0.000 1.027 174 V CB -0.713 31.154 31.823 0.073 0.000 0.646 174 V HN 0.423 nan 8.190 nan 0.000 0.447 175 K N -0.141 120.281 120.400 0.036 0.000 2.025 175 K HA -0.153 4.168 4.320 0.002 0.000 0.207 175 K C 2.414 179.028 176.600 0.023 0.000 1.049 175 K CA 1.416 57.717 56.287 0.023 0.000 0.933 175 K CB -0.087 32.414 32.500 0.002 0.000 0.714 175 K HN 0.359 nan 8.250 nan 0.000 0.438 176 R N -0.083 120.423 120.500 0.010 0.000 2.073 176 R HA 0.007 4.348 4.340 0.002 0.000 0.229 176 R C 0.407 176.798 176.300 0.151 0.000 1.120 176 R CA 0.360 56.468 56.100 0.014 0.000 0.967 176 R CB -0.197 30.063 30.300 -0.067 0.000 0.862 176 R HN 0.054 nan 8.270 nan 0.000 0.436 177 L N 0.216 121.493 121.223 0.091 0.000 2.418 177 L HA 0.221 4.562 4.340 0.002 0.000 0.265 177 L C 1.193 178.117 176.870 0.090 0.000 1.143 177 L CA 0.220 55.085 54.840 0.041 0.000 0.809 177 L CB 0.653 42.541 42.059 -0.284 0.000 1.124 177 L HN 0.099 nan 8.230 nan 0.000 0.456 178 G N 0.103 108.957 108.800 0.090 0.000 2.744 178 G HA2 -0.035 3.927 3.960 0.002 0.000 0.257 178 G HA3 -0.035 3.927 3.960 0.002 0.000 0.257 178 G C 0.585 175.565 174.900 0.133 0.000 1.244 178 G CA -0.223 44.941 45.100 0.106 0.000 0.916 178 G HN 0.800 nan 8.290 nan 0.000 0.564 179 E N -1.054 119.206 120.200 0.099 0.000 2.427 179 E HA -0.084 4.267 4.350 0.002 0.000 0.196 179 E C 2.233 178.889 176.600 0.093 0.000 1.028 179 E CA 0.801 57.255 56.400 0.090 0.000 0.864 179 E CB -0.020 29.716 29.700 0.060 0.000 0.813 179 E HN 0.476 nan 8.360 nan 0.000 0.514 180 S N -0.392 115.370 115.700 0.104 0.000 2.593 180 S HA 0.047 4.519 4.470 0.002 0.000 0.217 180 S C 0.144 174.828 174.600 0.141 0.000 0.966 180 S CA -0.521 57.733 58.200 0.089 0.000 0.914 180 S CB -0.159 63.083 63.200 0.069 0.000 0.776 180 S HN 0.165 nan 8.310 nan 0.000 0.523 181 F N 2.004 121.967 119.950 0.021 0.000 2.458 181 F HA 0.667 5.195 4.527 0.001 0.000 0.330 181 F C -0.093 175.732 175.800 0.042 0.000 1.082 181 F CA -0.840 57.178 58.000 0.030 0.000 0.995 181 F CB 2.045 41.063 39.000 0.030 0.000 1.170 181 F HN 0.042 nan 8.300 nan 0.000 0.478 182 S N 4.284 119.695 115.700 -0.481 0.000 2.478 182 S HA 0.707 5.179 4.470 0.002 0.000 0.312 182 S C -1.566 172.901 174.600 -0.222 0.000 1.094 182 S CA -0.569 57.499 58.200 -0.221 0.000 1.081 182 S CB 0.985 64.097 63.200 -0.147 0.000 1.007 182 S HN 0.457 nan 8.310 nan 0.000 0.475 183 V N 6.609 126.529 119.914 0.011 0.000 2.394 183 V HA 0.497 4.618 4.120 0.002 0.000 0.282 183 V C -0.315 175.796 176.094 0.030 0.000 1.031 183 V CA -0.531 61.810 62.300 0.068 0.000 0.881 183 V CB 1.160 33.066 31.823 0.138 0.000 0.982 183 V HN 0.806 nan 8.190 nan 0.000 0.451 184 L N 3.706 124.938 121.223 0.015 0.000 2.341 184 L HA 0.498 4.840 4.340 0.002 0.000 0.278 184 L C 0.470 177.348 176.870 0.014 0.000 1.005 184 L CA -0.327 54.514 54.840 0.002 0.000 0.818 184 L CB 2.046 44.083 42.059 -0.036 0.000 1.259 184 L HN 0.662 nan 8.230 nan 0.000 0.418 185 S N 1.349 117.054 115.700 0.009 0.000 2.549 185 S HA 0.231 4.703 4.470 0.002 0.000 0.283 185 S C 0.913 175.510 174.600 -0.005 0.000 1.320 185 S CA 0.079 58.283 58.200 0.006 0.000 1.058 185 S CB 0.870 64.064 63.200 -0.009 0.000 0.882 185 S HN 0.815 nan 8.310 nan 0.000 0.498 186 G N 2.640 111.450 108.800 0.017 0.000 3.575 186 G HA2 0.224 4.186 3.960 0.002 0.000 0.273 186 G HA3 0.224 4.186 3.960 0.002 0.000 0.273 186 G C -0.414 174.494 174.900 0.013 0.000 1.053 186 G CA -0.246 44.877 45.100 0.038 0.000 0.803 186 G HN 0.690 nan 8.290 nan 0.000 0.528 187 D N -0.084 120.288 120.400 -0.047 0.000 2.736 187 D HA 0.151 4.793 4.640 0.002 0.000 0.243 187 D C 0.055 176.237 176.300 -0.197 0.000 1.304 187 D CA -0.458 53.465 54.000 -0.127 0.000 0.934 187 D CB 1.667 42.386 40.800 -0.134 0.000 1.382 187 D HN -0.148 nan 8.370 nan 0.000 0.571 188 D N 1.206 121.428 120.400 -0.296 0.000 2.133 188 D HA -0.172 4.469 4.640 0.002 0.000 0.195 188 D C 1.707 177.534 176.300 -0.788 0.000 0.997 188 D CA 1.472 55.096 54.000 -0.628 0.000 0.840 188 D CB 0.257 40.508 40.800 -0.916 0.000 0.947 188 D HN 0.494 nan 8.370 nan 0.000 0.452 189 S N -0.210 115.183 115.700 -0.512 0.000 2.555 189 S HA -0.007 4.465 4.470 0.002 0.000 0.230 189 S C 1.865 176.517 174.600 0.087 0.000 0.978 189 S CA 0.274 58.428 58.200 -0.076 0.000 0.934 189 S CB -0.171 63.060 63.200 0.052 0.000 0.766 189 S HN 0.246 nan 8.310 nan 0.000 0.533 190 L N 0.587 121.785 121.223 -0.042 0.000 2.693 190 L HA 0.184 4.525 4.340 0.002 0.000 0.235 190 L C 2.013 178.878 176.870 -0.010 0.000 1.127 190 L CA 0.165 54.999 54.840 -0.009 0.000 0.914 190 L CB -0.475 41.568 42.059 -0.027 0.000 1.193 190 L HN 0.254 nan 8.230 nan 0.000 0.502 191 T N 1.025 115.567 114.554 -0.020 0.000 2.684 191 T HA -0.247 4.104 4.350 0.002 0.000 0.267 191 T C 1.903 176.637 174.700 0.058 0.000 1.036 191 T CA 1.612 63.719 62.100 0.012 0.000 1.148 191 T CB -0.135 68.735 68.868 0.004 0.000 0.863 191 T HN 0.246 nan 8.240 nan 0.000 0.436 192 L N 1.984 123.239 121.223 0.054 0.000 1.970 192 L HA -0.082 4.260 4.340 0.002 0.000 0.212 192 L C -0.451 176.464 176.870 0.076 0.000 1.071 192 L CA 1.661 56.550 54.840 0.081 0.000 0.751 192 L CB -1.044 40.942 42.059 -0.121 0.000 0.889 192 L HN 0.193 nan 8.230 nan 0.000 0.432 193 P HA -0.201 nan 4.420 nan 0.000 0.217 193 P C 1.797 179.086 177.300 -0.018 0.000 1.150 193 P CA 1.792 64.861 63.100 -0.051 0.000 0.832 193 P CB -0.113 31.555 31.700 -0.053 0.000 0.787 194 M N -1.465 118.144 119.600 0.015 0.000 2.175 194 M HA -0.064 4.417 4.480 0.002 0.000 0.264 194 M C 2.433 178.768 176.300 0.059 0.000 1.063 194 M CA 1.773 57.090 55.300 0.029 0.000 1.119 194 M CB -0.609 32.010 32.600 0.031 0.000 1.377 194 M HN -0.098 nan 8.290 nan 0.000 0.415 195 M N -0.563 119.102 119.600 0.107 0.000 2.319 195 M HA -0.071 4.411 4.480 0.002 0.000 0.265 195 M C 2.293 178.730 176.300 0.228 0.000 1.068 195 M CA 1.127 56.531 55.300 0.173 0.000 1.118 195 M CB -0.417 32.307 32.600 0.206 0.000 1.395 195 M HN 0.305 nan 8.290 nan 0.000 0.435 196 A N 0.265 123.148 122.820 0.105 0.000 2.015 196 A HA -0.064 4.258 4.320 0.002 0.000 0.219 196 A C 1.950 179.469 177.584 -0.107 0.000 1.163 196 A CA 1.162 53.055 52.037 -0.240 0.000 0.646 196 A CB -0.624 18.018 19.000 -0.597 0.000 0.806 196 A HN 0.477 nan 8.150 nan 0.000 0.448 197 L N -1.854 119.349 121.223 -0.033 0.000 2.558 197 L HA 0.233 4.574 4.340 0.002 0.000 0.225 197 L C 1.579 178.467 176.870 0.030 0.000 1.128 197 L CA 0.648 55.481 54.840 -0.011 0.000 0.868 197 L CB 0.242 42.297 42.059 -0.006 0.000 1.006 197 L HN 0.572 nan 8.230 nan 0.000 0.454 198 G N -0.783 108.053 108.800 0.060 0.000 2.205 198 G HA2 -0.152 3.810 3.960 0.002 0.000 0.180 198 G HA3 -0.152 3.810 3.960 0.002 0.000 0.180 198 G C 0.358 175.306 174.900 0.080 0.000 1.004 198 G CA -0.227 44.917 45.100 0.074 0.000 0.670 198 G HN 0.361 nan 8.290 nan 0.000 0.496 199 A N 0.200 123.068 122.820 0.079 0.000 2.466 199 A HA 0.627 4.949 4.320 0.002 0.000 0.238 199 A C 1.109 178.732 177.584 0.066 0.000 1.074 199 A CA 1.032 53.112 52.037 0.071 0.000 0.774 199 A CB 0.281 19.319 19.000 0.063 0.000 1.015 199 A HN 0.358 nan 8.150 nan 0.000 0.498 200 K N 0.685 121.114 120.400 0.049 0.000 2.374 200 K HA 0.353 4.675 4.320 0.002 0.000 0.196 200 K C 0.728 177.347 176.600 0.033 0.000 1.023 200 K CA 0.594 56.905 56.287 0.040 0.000 1.103 200 K CB 0.373 32.891 32.500 0.029 0.000 0.848 200 K HN 0.992 nan 8.250 nan 0.000 0.528 201 G N 0.081 108.899 108.800 0.030 0.000 2.367 201 G HA2 0.209 4.170 3.960 0.002 0.000 0.272 201 G HA3 0.209 4.170 3.960 0.002 0.000 0.272 201 G C -2.029 172.876 174.900 0.009 0.000 1.271 201 G CA -0.462 44.650 45.100 0.021 0.000 0.893 201 G HN -0.056 nan 8.290 nan 0.000 0.485 202 V N -0.104 119.807 119.914 -0.005 0.000 2.932 202 V HA 0.717 4.839 4.120 0.002 0.000 0.307 202 V C -1.153 174.914 176.094 -0.046 0.000 1.147 202 V CA -0.904 61.382 62.300 -0.024 0.000 0.951 202 V CB 1.842 33.650 31.823 -0.025 0.000 1.031 202 V HN 0.778 nan 8.190 nan 0.000 0.426 203 I N 5.392 125.921 120.570 -0.069 0.000 2.347 203 I HA 0.368 4.540 4.170 0.002 0.000 0.283 203 I C 0.372 176.444 176.117 -0.074 0.000 1.058 203 I CA 0.082 61.321 61.300 -0.102 0.000 1.202 203 I CB 1.419 39.319 38.000 -0.167 0.000 1.386 203 I HN 0.668 nan 8.210 nan 0.000 0.475 204 S N 4.185 119.854 115.700 -0.051 0.000 2.616 204 S HA 0.412 4.883 4.470 0.002 0.000 0.277 204 S C 0.781 175.384 174.600 0.005 0.000 1.234 204 S CA -0.550 57.638 58.200 -0.020 0.000 1.028 204 S CB 1.870 65.069 63.200 -0.003 0.000 0.988 204 S HN 0.358 nan 8.310 nan 0.000 0.522 205 V N 3.578 123.519 119.914 0.045 0.000 2.672 205 V HA 0.160 4.281 4.120 0.002 0.000 0.242 205 V C 2.533 178.664 176.094 0.062 0.000 1.059 205 V CA 1.379 63.707 62.300 0.047 0.000 1.081 205 V CB -0.844 31.021 31.823 0.070 0.000 0.752 205 V HN 0.954 nan 8.190 nan 0.000 0.472 206 A N 2.028 124.910 122.820 0.104 0.000 2.015 206 A HA -0.187 4.134 4.320 0.002 0.000 0.219 206 A C 1.786 179.456 177.584 0.144 0.000 1.163 206 A CA 1.800 53.929 52.037 0.154 0.000 0.646 206 A CB -0.712 18.486 19.000 0.330 0.000 0.806 206 A HN 0.756 nan 8.150 nan 0.000 0.448 207 N N 0.258 119.041 118.700 0.138 0.000 2.571 207 N HA -0.078 4.663 4.740 0.002 0.000 0.189 207 N C 0.817 176.495 175.510 0.280 0.000 1.154 207 N CA 0.759 53.908 53.050 0.165 0.000 0.907 207 N CB -0.863 37.702 38.487 0.131 0.000 0.977 207 N HN 0.448 nan 8.380 nan 0.000 0.449 208 N N 0.049 118.894 118.700 0.242 0.000 2.331 208 N HA -0.016 4.725 4.740 0.002 0.000 0.180 208 N C 0.982 176.669 175.510 0.294 0.000 1.019 208 N CA 0.833 54.071 53.050 0.313 0.000 0.881 208 N CB 0.383 38.957 38.487 0.146 0.000 0.972 208 N HN 0.186 nan 8.380 nan 0.000 0.435 209 V N 0.083 120.111 119.914 0.189 0.000 2.788 209 V HA 0.186 4.307 4.120 0.002 0.000 0.241 209 V C 0.987 177.173 176.094 0.154 0.000 1.083 209 V CA 0.788 63.164 62.300 0.127 0.000 1.103 209 V CB 0.345 32.187 31.823 0.032 0.000 0.800 209 V HN 0.125 nan 8.190 nan 0.000 0.476 210 M N 1.546 121.210 119.600 0.107 0.000 2.693 210 M HA 0.281 4.763 4.480 0.002 0.000 0.224 210 M C -2.003 174.329 176.300 0.054 0.000 1.149 210 M CA -1.242 54.095 55.300 0.061 0.000 0.622 210 M CB 2.022 34.601 32.600 -0.034 0.000 1.443 210 M HN 0.049 nan 8.290 nan 0.000 0.431 211 P HA -0.153 nan 4.420 nan 0.000 0.216 211 P C 0.902 178.181 177.300 -0.034 0.000 1.150 211 P CA 1.523 64.609 63.100 -0.023 0.000 0.837 211 P CB 0.143 31.723 31.700 -0.200 0.000 0.786 212 R N 0.072 120.535 120.500 -0.061 0.000 2.075 212 R HA -0.111 4.230 4.340 0.002 0.000 0.232 212 R C 2.414 178.720 176.300 0.011 0.000 1.126 212 R CA 1.386 57.465 56.100 -0.036 0.000 0.963 212 R CB -0.606 29.670 30.300 -0.040 0.000 0.858 212 R HN 0.196 nan 8.270 nan 0.000 0.435 213 E N 0.365 120.587 120.200 0.037 0.000 2.072 213 E HA -0.113 4.238 4.350 0.002 0.000 0.191 213 E C 2.049 178.703 176.600 0.090 0.000 0.985 213 E CA 0.977 57.421 56.400 0.073 0.000 0.801 213 E CB -0.211 29.551 29.700 0.104 0.000 0.750 213 E HN 0.030 nan 8.360 nan 0.000 0.452 214 V N 1.111 121.084 119.914 0.098 0.000 2.343 214 V HA -0.276 3.846 4.120 0.002 0.000 0.247 214 V C 2.303 178.450 176.094 0.088 0.000 1.051 214 V CA 1.945 64.326 62.300 0.134 0.000 1.036 214 V CB -0.418 31.491 31.823 0.142 0.000 0.654 214 V HN 0.222 nan 8.190 nan 0.000 0.451 215 K N 0.126 120.557 120.400 0.051 0.000 2.147 215 K HA -0.255 4.067 4.320 0.002 0.000 0.205 215 K C 2.186 178.799 176.600 0.023 0.000 1.049 215 K CA 1.885 58.189 56.287 0.028 0.000 0.936 215 K CB -0.123 32.381 32.500 0.008 0.000 0.722 215 K HN 0.596 nan 8.250 nan 0.000 0.446 216 E N 0.371 120.588 120.200 0.028 0.000 2.110 216 E HA -0.207 4.145 4.350 0.002 0.000 0.193 216 E C 2.002 178.616 176.600 0.023 0.000 0.988 216 E CA 0.915 57.326 56.400 0.019 0.000 0.804 216 E CB -0.046 29.668 29.700 0.023 0.000 0.745 216 E HN 0.286 nan 8.360 nan 0.000 0.458 217 L N 0.935 122.194 121.223 0.059 0.000 2.046 217 L HA -0.166 4.175 4.340 0.002 0.000 0.208 217 L C 2.075 178.959 176.870 0.022 0.000 1.077 217 L CA 1.444 56.326 54.840 0.071 0.000 0.747 217 L CB -0.362 41.791 42.059 0.158 0.000 0.896 217 L HN 0.204 nan 8.230 nan 0.000 0.432 218 I N 0.440 121.026 120.570 0.028 0.000 2.226 218 I HA -0.261 3.911 4.170 0.002 0.000 0.245 218 I C 3.087 179.185 176.117 -0.031 0.000 1.100 218 I CA 1.758 63.061 61.300 0.004 0.000 1.374 218 I CB -1.875 36.135 38.000 0.016 0.000 1.057 218 I HN 0.390 nan 8.210 nan 0.000 0.413 219 R N 1.177 121.661 120.500 -0.027 0.000 2.073 219 R HA -0.052 4.290 4.340 0.002 0.000 0.234 219 R C 2.442 178.695 176.300 -0.079 0.000 1.134 219 R CA 1.818 57.894 56.100 -0.041 0.000 0.952 219 R CB -1.583 28.700 30.300 -0.028 0.000 0.850 219 R HN 0.499 nan 8.270 nan 0.000 0.433 220 A N 0.765 123.528 122.820 -0.096 0.000 1.902 220 A HA 0.198 4.520 4.320 0.002 0.000 0.217 220 A C 2.835 180.232 177.584 -0.312 0.000 1.181 220 A CA 2.157 54.099 52.037 -0.157 0.000 0.623 220 A CB -0.909 18.014 19.000 -0.129 0.000 0.818 220 A HN 0.998 nan 8.150 nan 0.000 0.443 221 A N -0.262 122.348 122.820 -0.349 0.000 1.877 221 A HA -0.052 4.270 4.320 0.002 0.000 0.216 221 A C 2.163 179.564 177.584 -0.305 0.000 1.186 221 A CA 1.503 53.200 52.037 -0.567 0.000 0.620 221 A CB -0.672 18.176 19.000 -0.253 0.000 0.822 221 A HN 0.470 nan 8.150 nan 0.000 0.443 222 L N -0.728 120.414 121.223 -0.135 0.000 2.127 222 L HA -0.180 4.162 4.340 0.002 0.000 0.211 222 L C 2.979 179.816 176.870 -0.055 0.000 1.089 222 L CA 1.537 56.344 54.840 -0.054 0.000 0.757 222 L CB -0.611 41.430 42.059 -0.030 0.000 0.899 222 L HN 0.637 nan 8.230 nan 0.000 0.434 223 E N -0.231 119.913 120.200 -0.094 0.000 2.481 223 E HA 0.178 4.530 4.350 0.002 0.000 0.195 223 E C 1.670 178.231 176.600 -0.064 0.000 1.047 223 E CA 0.735 57.096 56.400 -0.065 0.000 0.867 223 E CB -0.384 29.276 29.700 -0.066 0.000 0.858 223 E HN 0.586 nan 8.360 nan 0.000 0.513 224 G N 0.682 109.404 108.800 -0.129 0.000 2.143 224 G HA2 -0.250 3.711 3.960 0.002 0.000 0.249 224 G HA3 -0.250 3.711 3.960 0.002 0.000 0.249 224 G C 0.303 175.160 174.900 -0.071 0.000 0.981 224 G CA 0.326 45.403 45.100 -0.038 0.000 0.665 224 G HN 0.518 nan 8.290 nan 0.000 0.528 225 D N -0.044 120.226 120.400 -0.215 0.000 2.563 225 D HA 0.450 5.092 4.640 0.002 0.000 0.222 225 D C 1.105 177.280 176.300 -0.209 0.000 1.145 225 D CA -0.905 53.023 54.000 -0.120 0.000 1.001 225 D CB -0.599 40.150 40.800 -0.086 0.000 1.049 225 D HN 0.147 nan 8.370 nan 0.000 0.515 226 F N 1.358 121.327 119.950 0.032 0.000 2.661 226 F HA 0.028 4.559 4.527 0.006 0.000 0.298 226 F C 2.674 178.506 175.800 0.054 0.000 1.137 226 F CA 0.638 58.660 58.000 0.037 0.000 1.454 226 F CB -0.112 38.903 39.000 0.026 0.000 1.103 226 F HN 0.339 nan 8.300 nan 0.000 0.577 227 R N 0.466 121.062 120.500 0.161 0.000 2.073 227 R HA -0.051 4.291 4.340 0.002 0.000 0.229 227 R C 2.078 178.440 176.300 0.104 0.000 1.120 227 R CA 1.666 57.843 56.100 0.129 0.000 0.967 227 R CB -1.152 29.202 30.300 0.090 0.000 0.862 227 R HN 0.215 nan 8.270 nan 0.000 0.436 228 R N 0.453 120.985 120.500 0.053 0.000 2.090 228 R HA 0.196 4.538 4.340 0.002 0.000 0.228 228 R C 2.410 178.740 176.300 0.049 0.000 1.110 228 R CA 1.681 57.802 56.100 0.036 0.000 0.973 228 R CB -0.838 29.459 30.300 -0.005 0.000 0.869 228 R HN 0.453 nan 8.270 nan 0.000 0.440 229 A N 0.809 123.635 122.820 0.010 0.000 1.902 229 A HA -0.142 4.180 4.320 0.002 0.000 0.217 229 A C 2.197 179.873 177.584 0.154 0.000 1.181 229 A CA 1.563 53.616 52.037 0.027 0.000 0.623 229 A CB -0.479 18.456 19.000 -0.107 0.000 0.818 229 A HN 0.364 nan 8.150 nan 0.000 0.443 230 R N -0.799 119.823 120.500 0.203 0.000 2.096 230 R HA -0.136 4.206 4.340 0.002 0.000 0.235 230 R C 2.296 178.822 176.300 0.377 0.000 1.127 230 R CA 1.369 57.651 56.100 0.303 0.000 0.968 230 R CB -0.298 30.217 30.300 0.358 0.000 0.861 230 R HN 0.740 nan 8.270 nan 0.000 0.440 231 E N 0.917 121.274 120.200 0.261 0.000 2.077 231 E HA -0.189 4.162 4.350 0.002 0.000 0.193 231 E C 1.936 178.682 176.600 0.242 0.000 0.989 231 E CA 1.156 57.696 56.400 0.234 0.000 0.800 231 E CB 0.023 29.798 29.700 0.126 0.000 0.746 231 E HN 0.312 nan 8.360 nan 0.000 0.452 232 I N -0.098 120.592 120.570 0.200 0.000 2.286 232 I HA -0.226 3.945 4.170 0.002 0.000 0.245 232 I C 2.583 178.834 176.117 0.224 0.000 1.104 232 I CA 1.242 62.668 61.300 0.210 0.000 1.397 232 I CB -0.508 37.585 38.000 0.155 0.000 1.072 232 I HN 0.209 nan 8.210 nan 0.000 0.417 233 H N 0.857 119.989 119.070 0.104 0.000 2.289 233 H HA -0.261 4.297 4.556 0.004 0.000 0.296 233 H C 2.056 177.337 175.328 -0.080 0.000 1.091 233 H CA 2.207 58.267 56.048 0.022 0.000 1.274 233 H CB -0.337 29.363 29.762 -0.104 0.000 1.364 233 H HN 0.250 nan 8.280 nan 0.000 0.490 234 Y N -1.177 119.213 120.300 0.151 0.000 2.352 234 Y HA -0.152 4.398 4.550 0.000 0.000 0.292 234 Y C 2.333 178.279 175.900 0.076 0.000 1.136 234 Y CA 1.215 59.347 58.100 0.053 0.000 1.227 234 Y CB -0.710 37.819 38.460 0.114 0.000 0.991 234 Y HN 0.368 nan 8.280 nan 0.000 0.545 235 Y N -0.288 120.084 120.300 0.120 0.000 2.200 235 Y HA -0.152 4.398 4.550 0.001 0.000 0.290 235 Y C 1.689 177.649 175.900 0.099 0.000 1.137 235 Y CA 1.289 59.453 58.100 0.107 0.000 1.163 235 Y CB -0.408 38.114 38.460 0.103 0.000 0.988 235 Y HN 0.001 nan 8.280 nan 0.000 0.518 236 L N 0.189 121.276 121.223 -0.226 0.000 2.599 236 L HA -0.072 4.269 4.340 0.002 0.000 0.230 236 L C 2.323 178.671 176.870 -0.870 0.000 1.141 236 L CA 0.960 55.393 54.840 -0.678 0.000 0.877 236 L CB -1.519 39.950 42.059 -0.984 0.000 1.009 236 L HN 0.432 nan 8.230 nan 0.000 0.447 237 H N 0.262 118.994 119.070 -0.562 0.000 2.353 237 H HA -0.192 4.367 4.556 0.006 0.000 0.298 237 H C 1.203 176.462 175.328 -0.115 0.000 1.103 237 H CA 1.960 57.804 56.048 -0.339 0.000 1.293 237 H CB 0.484 30.153 29.762 -0.155 0.000 1.372 237 H HN 0.316 nan 8.280 nan 0.000 0.501 238 D N 0.809 121.199 120.400 -0.016 0.000 2.144 238 D HA -0.148 4.493 4.640 0.002 0.000 0.199 238 D C 2.464 178.788 176.300 0.039 0.000 0.984 238 D CA 0.326 54.342 54.000 0.027 0.000 0.834 238 D CB -0.321 40.507 40.800 0.048 0.000 0.955 238 D HN 0.364 nan 8.370 nan 0.000 0.465 239 L N -0.054 121.167 121.223 -0.003 0.000 2.027 239 L HA -0.164 4.178 4.340 0.002 0.000 0.206 239 L C 2.139 179.042 176.870 0.056 0.000 1.074 239 L CA 1.176 55.962 54.840 -0.090 0.000 0.745 239 L CB -0.283 41.469 42.059 -0.512 0.000 0.898 239 L HN -0.078 nan 8.230 nan 0.000 0.433 240 F N 0.812 120.716 119.950 -0.077 0.000 2.161 240 F HA -0.257 4.270 4.527 0.000 0.000 0.300 240 F C 2.678 178.511 175.800 0.054 0.000 1.089 240 F CA 1.499 59.489 58.000 -0.016 0.000 1.282 240 F CB -0.981 37.954 39.000 -0.108 0.000 1.010 240 F HN 0.135 nan 8.300 nan 0.000 0.485 241 K N 0.140 120.602 120.400 0.103 0.000 2.031 241 K HA -0.075 4.246 4.320 0.002 0.000 0.205 241 K C 2.218 178.909 176.600 0.152 0.000 1.049 241 K CA 0.859 57.193 56.287 0.080 0.000 0.939 241 K CB -0.430 32.032 32.500 -0.063 0.000 0.717 241 K HN 0.071 nan 8.250 nan 0.000 0.438 242 V N 1.220 121.196 119.914 0.103 0.000 2.594 242 V HA -0.161 3.961 4.120 0.002 0.000 0.253 242 V C 1.627 177.755 176.094 0.056 0.000 1.069 242 V CA 1.210 63.558 62.300 0.081 0.000 1.082 242 V CB -0.233 31.630 31.823 0.065 0.000 0.680 242 V HN 0.304 nan 8.190 nan 0.000 0.469 243 L N -0.624 120.630 121.223 0.052 0.000 2.633 243 L HA 0.108 4.450 4.340 0.002 0.000 0.235 243 L C 1.012 177.598 176.870 -0.474 0.000 1.163 243 L CA 1.540 56.286 54.840 -0.157 0.000 0.859 243 L CB -0.908 41.053 42.059 -0.163 0.000 0.973 243 L HN 0.384 nan 8.230 nan 0.000 0.451 244 F N -2.630 117.338 119.950 0.030 0.000 2.791 244 F HA 0.256 4.785 4.527 0.004 0.000 0.316 244 F C 1.682 177.491 175.800 0.016 0.000 1.134 244 F CA -0.204 57.808 58.000 0.021 0.000 1.222 244 F CB -0.071 38.940 39.000 0.018 0.000 1.034 244 F HN -0.133 nan 8.300 nan 0.000 0.516 245 I N -0.079 120.551 120.570 0.100 0.000 2.614 245 I HA -0.094 4.078 4.170 0.002 0.000 0.258 245 I C 0.490 176.633 176.117 0.044 0.000 1.189 245 I CA 1.596 62.938 61.300 0.071 0.000 1.462 245 I CB 0.135 38.163 38.000 0.045 0.000 1.092 245 I HN 0.116 nan 8.210 nan 0.000 0.442 246 E N -0.577 119.634 120.200 0.019 0.000 2.429 246 E HA 0.245 4.596 4.350 0.002 0.000 0.276 246 E C -0.655 175.940 176.600 -0.008 0.000 0.953 246 E CA -0.777 55.618 56.400 -0.008 0.000 0.787 246 E CB 1.717 31.385 29.700 -0.052 0.000 1.307 246 E HN -0.116 nan 8.360 nan 0.000 0.458 247 T N 2.072 116.621 114.554 -0.009 0.000 2.849 247 T HA -0.081 4.270 4.350 0.002 0.000 0.289 247 T C 0.333 175.013 174.700 -0.032 0.000 1.010 247 T CA 0.461 62.568 62.100 0.011 0.000 1.161 247 T CB -0.197 68.667 68.868 -0.006 0.000 0.989 247 T HN 0.355 nan 8.240 nan 0.000 0.523 248 N N 4.604 123.294 118.700 -0.017 0.000 2.454 248 N HA 0.013 4.754 4.740 0.002 0.000 0.254 248 N C -1.690 173.818 175.510 -0.003 0.000 1.228 248 N CA -1.426 51.562 53.050 -0.104 0.000 0.900 248 N CB 0.936 39.360 38.487 -0.105 0.000 1.089 248 N HN 0.315 nan 8.380 nan 0.000 0.449 249 P HA 0.161 nan 4.420 nan 0.000 0.249 249 P C 1.217 178.584 177.300 0.113 0.000 1.583 249 P CA -0.006 63.104 63.100 0.017 0.000 0.988 249 P CB 0.058 31.789 31.700 0.051 0.000 1.530 250 I N 2.057 122.644 120.570 0.028 0.000 2.127 250 I HA -0.145 4.026 4.170 0.002 0.000 0.241 250 I C -0.284 175.887 176.117 0.090 0.000 1.075 250 I CA 1.789 63.071 61.300 -0.030 0.000 1.334 250 I CB -1.893 35.927 38.000 -0.300 0.000 1.040 250 I HN 0.085 nan 8.210 nan 0.000 0.405 251 P HA -0.110 nan 4.420 nan 0.000 0.216 251 P C 1.994 179.307 177.300 0.021 0.000 1.153 251 P CA 1.234 64.334 63.100 -0.000 0.000 0.844 251 P CB -0.084 31.572 31.700 -0.073 0.000 0.787 252 V N 0.830 120.722 119.914 -0.037 0.000 2.427 252 V HA -0.190 3.931 4.120 0.002 0.000 0.248 252 V C 2.701 178.814 176.094 0.031 0.000 1.051 252 V CA 2.110 64.397 62.300 -0.022 0.000 1.048 252 V CB -1.014 30.768 31.823 -0.068 0.000 0.666 252 V HN 0.039 nan 8.190 nan 0.000 0.456 253 K N -0.862 119.581 120.400 0.072 0.000 2.097 253 K HA -0.145 4.176 4.320 0.002 0.000 0.205 253 K C 2.008 178.658 176.600 0.083 0.000 1.050 253 K CA 1.917 58.211 56.287 0.013 0.000 0.938 253 K CB -0.284 32.149 32.500 -0.113 0.000 0.718 253 K HN 0.538 nan 8.250 nan 0.000 0.442 254 T N 0.715 115.398 114.554 0.215 0.000 2.788 254 T HA -0.089 4.262 4.350 0.002 0.000 0.268 254 T C 1.832 176.707 174.700 0.291 0.000 1.044 254 T CA 1.210 63.486 62.100 0.294 0.000 1.139 254 T CB -0.225 68.808 68.868 0.274 0.000 0.867 254 T HN 0.409 nan 8.240 nan 0.000 0.454 255 A N 0.551 123.462 122.820 0.150 0.000 1.898 255 A HA -0.105 4.217 4.320 0.002 0.000 0.216 255 A C 2.654 180.256 177.584 0.030 0.000 1.181 255 A CA 1.333 53.416 52.037 0.078 0.000 0.620 255 A CB -1.238 17.783 19.000 0.034 0.000 0.819 255 A HN 0.624 nan 8.150 nan 0.000 0.442 256 C N -2.589 116.727 119.300 0.027 0.000 2.435 256 C HA -0.105 4.357 4.460 0.002 0.000 0.279 256 C C 2.305 177.287 174.990 -0.013 0.000 1.321 256 C CA 0.513 59.508 59.018 -0.039 0.000 1.752 256 C CB -1.579 26.131 27.740 -0.051 0.000 1.959 256 C HN 0.898 nan 8.230 nan 0.000 0.500 257 W N 1.292 122.529 121.300 -0.105 0.000 2.379 257 W HA -0.095 4.566 4.660 0.002 0.000 0.307 257 W C 2.198 178.673 176.519 -0.073 0.000 1.200 257 W CA 1.254 58.542 57.345 -0.095 0.000 1.297 257 W CB -0.600 28.814 29.460 -0.078 0.000 1.140 257 W HN 0.194 nan 8.180 nan 0.000 0.507 258 M N 0.359 119.745 119.600 -0.356 0.000 2.202 258 M HA -0.196 4.286 4.480 0.002 0.000 0.262 258 M C 1.818 177.873 176.300 -0.408 0.000 1.063 258 M CA 1.511 56.453 55.300 -0.597 0.000 1.097 258 M CB -0.626 31.814 32.600 -0.265 0.000 1.382 258 M HN 0.040 nan 8.290 nan 0.000 0.413 259 L N -0.562 120.500 121.223 -0.268 0.000 2.599 259 L HA 0.137 4.479 4.340 0.002 0.000 0.230 259 L C 1.249 177.971 176.870 -0.247 0.000 1.141 259 L CA 0.135 54.837 54.840 -0.230 0.000 0.877 259 L CB -0.469 41.461 42.059 -0.215 0.000 1.009 259 L HN 0.596 nan 8.230 nan 0.000 0.447 260 G N -0.137 108.495 108.800 -0.280 0.000 2.147 260 G HA2 -0.320 3.641 3.960 0.002 0.000 0.244 260 G HA3 -0.320 3.641 3.960 0.002 0.000 0.244 260 G C 0.696 175.500 174.900 -0.161 0.000 1.005 260 G CA 0.465 45.433 45.100 -0.220 0.000 0.713 260 G HN 0.351 nan 8.290 nan 0.000 0.515 261 M N -0.714 118.786 119.600 -0.168 0.000 2.441 261 M HA 0.280 4.761 4.480 0.002 0.000 0.244 261 M C 1.253 177.496 176.300 -0.095 0.000 1.122 261 M CA 1.121 56.322 55.300 -0.163 0.000 1.041 261 M CB 0.340 32.784 32.600 -0.261 0.000 1.438 261 M HN 0.860 nan 8.290 nan 0.000 0.484 262 C N -2.498 116.782 119.300 -0.034 0.000 3.275 262 C HA 0.534 4.996 4.460 0.002 0.000 0.340 262 C C -0.749 174.303 174.990 0.103 0.000 1.366 262 C CA -1.392 57.615 59.018 -0.018 0.000 1.227 262 C CB 1.343 29.026 27.740 -0.095 0.000 1.512 262 C HN 0.116 nan 8.230 nan 0.000 0.461 263 E N 0.622 120.839 120.200 0.028 0.000 2.374 263 E HA 0.197 4.549 4.350 0.002 0.000 0.260 263 E C -0.362 176.154 176.600 -0.139 0.000 1.101 263 E CA -0.149 56.271 56.400 0.034 0.000 0.907 263 E CB 0.730 30.412 29.700 -0.031 0.000 1.014 263 E HN 0.687 nan 8.360 nan 0.000 0.427 264 K N 2.093 122.247 120.400 -0.411 0.000 2.502 264 K HA 0.045 4.366 4.320 0.002 0.000 0.244 264 K C -0.461 175.902 176.600 -0.396 0.000 1.249 264 K CA 0.184 56.068 56.287 -0.672 0.000 1.193 264 K CB -0.085 31.584 32.500 -1.386 0.000 1.674 264 K HN 0.344 nan 8.250 nan 0.000 0.302 265 E N 2.054 122.026 120.200 -0.379 0.000 2.246 265 E HA 0.303 4.654 4.350 0.002 0.000 0.266 265 E C -1.340 175.104 176.600 -0.260 0.000 0.880 265 E CA -0.680 55.600 56.400 -0.200 0.000 0.762 265 E CB 0.805 30.465 29.700 -0.068 0.000 1.180 265 E HN 0.131 nan 8.360 nan 0.000 0.416 266 F N 1.436 121.418 119.950 0.052 0.000 2.639 266 F HA 0.574 5.102 4.527 0.002 0.000 0.339 266 F C 0.321 176.102 175.800 -0.032 0.000 1.071 266 F CA -0.962 57.103 58.000 0.108 0.000 0.994 266 F CB 1.576 40.591 39.000 0.025 0.000 1.341 266 F HN 0.208 nan 8.300 nan 0.000 0.498 267 R N 1.206 121.802 120.500 0.161 0.000 2.387 267 R HA 0.529 4.871 4.340 0.002 0.000 0.314 267 R C -1.035 175.268 176.300 0.005 0.000 0.958 267 R CA -0.832 55.221 56.100 -0.077 0.000 0.846 267 R CB 1.430 31.571 30.300 -0.266 0.000 1.147 267 R HN 0.520 nan 8.270 nan 0.000 0.447 268 L N 4.693 125.897 121.223 -0.032 0.000 2.506 268 L HA 0.038 4.380 4.340 0.002 0.000 0.281 268 L C -0.677 176.175 176.870 -0.031 0.000 1.228 268 L CA -0.891 53.930 54.840 -0.032 0.000 0.850 268 L CB 0.317 42.351 42.059 -0.043 0.000 1.110 268 L HN 0.483 nan 8.230 nan 0.000 0.496 269 P HA -0.017 nan 4.420 nan 0.000 0.239 269 P C 0.205 177.471 177.300 -0.056 0.000 1.184 269 P CA 0.609 63.683 63.100 -0.043 0.000 0.760 269 P CB 0.253 31.926 31.700 -0.045 0.000 0.884 270 L N -0.376 120.822 121.223 -0.040 0.000 2.417 270 L HA 0.315 4.656 4.340 0.002 0.000 0.268 270 L C 0.957 177.725 176.870 -0.169 0.000 1.158 270 L CA 0.198 54.976 54.840 -0.104 0.000 0.819 270 L CB 0.896 42.941 42.059 -0.024 0.000 1.112 270 L HN -0.023 nan 8.230 nan 0.000 0.458 271 T N 0.820 115.157 114.554 -0.362 0.000 2.865 271 T HA 0.309 4.660 4.350 0.002 0.000 0.294 271 T C -0.570 173.745 174.700 -0.642 0.000 1.119 271 T CA -0.770 61.122 62.100 -0.347 0.000 1.007 271 T CB 1.426 70.172 68.868 -0.203 0.000 1.225 271 T HN 0.604 nan 8.240 nan 0.000 0.515 272 E N 1.868 121.858 120.200 -0.351 0.000 2.408 272 E HA 0.224 4.576 4.350 0.002 0.000 0.259 272 E C 0.259 176.715 176.600 -0.240 0.000 1.110 272 E CA -0.278 55.963 56.400 -0.266 0.000 0.929 272 E CB 0.543 30.205 29.700 -0.063 0.000 0.971 272 E HN 0.559 nan 8.360 nan 0.000 0.438 273 M N 1.159 120.660 119.600 -0.164 0.000 2.219 273 M HA -0.007 4.474 4.480 0.002 0.000 0.307 273 M C 0.697 176.956 176.300 -0.069 0.000 1.116 273 M CA 0.077 55.313 55.300 -0.106 0.000 1.181 273 M CB 0.252 32.829 32.600 -0.039 0.000 1.410 273 M HN 0.518 nan 8.290 nan 0.000 0.454 274 S N 0.570 116.240 115.700 -0.050 0.000 2.585 274 S HA 0.179 4.650 4.470 0.002 0.000 0.273 274 S C -2.136 172.457 174.600 -0.012 0.000 1.339 274 S CA -1.204 56.976 58.200 -0.032 0.000 1.028 274 S CB 0.514 63.699 63.200 -0.024 0.000 0.906 274 S HN 0.422 nan 8.310 nan 0.000 0.528 275 P HA -0.150 nan 4.420 nan 0.000 0.216 275 P C 1.331 178.644 177.300 0.020 0.000 1.153 275 P CA 1.433 64.540 63.100 0.011 0.000 0.858 275 P CB 0.047 31.752 31.700 0.009 0.000 0.789 276 E N -0.978 119.230 120.200 0.013 0.000 2.051 276 E HA -0.178 4.173 4.350 0.002 0.000 0.192 276 E C 1.815 178.428 176.600 0.022 0.000 0.991 276 E CA 0.975 57.385 56.400 0.017 0.000 0.799 276 E CB -0.522 29.185 29.700 0.011 0.000 0.748 276 E HN 0.278 nan 8.360 nan 0.000 0.449 277 N N 0.902 119.612 118.700 0.017 0.000 2.188 277 N HA -0.166 4.576 4.740 0.002 0.000 0.184 277 N C 1.722 177.252 175.510 0.035 0.000 1.018 277 N CA 0.808 53.870 53.050 0.021 0.000 0.858 277 N CB -0.174 38.318 38.487 0.008 0.000 0.989 277 N HN 0.281 nan 8.380 nan 0.000 0.426 278 E N 0.791 121.016 120.200 0.042 0.000 2.077 278 E HA -0.134 4.218 4.350 0.002 0.000 0.193 278 E C 1.197 177.846 176.600 0.081 0.000 0.989 278 E CA 1.025 57.470 56.400 0.075 0.000 0.800 278 E CB 0.100 29.853 29.700 0.089 0.000 0.746 278 E HN 0.224 nan 8.360 nan 0.000 0.452 279 N N 0.672 119.409 118.700 0.062 0.000 2.166 279 N HA -0.125 4.617 4.740 0.002 0.000 0.186 279 N C 1.448 176.984 175.510 0.044 0.000 1.019 279 N CA 1.002 54.084 53.050 0.054 0.000 0.856 279 N CB -0.077 38.435 38.487 0.042 0.000 0.993 279 N HN 0.175 nan 8.380 nan 0.000 0.426 280 K N 0.217 120.641 120.400 0.040 0.000 2.097 280 K HA -0.067 4.255 4.320 0.002 0.000 0.205 280 K C 1.839 178.464 176.600 0.042 0.000 1.050 280 K CA 0.512 56.821 56.287 0.035 0.000 0.938 280 K CB -0.206 32.313 32.500 0.032 0.000 0.718 280 K HN 0.075 nan 8.250 nan 0.000 0.442 281 L N 1.625 122.878 121.223 0.051 0.000 2.017 281 L HA -0.155 4.187 4.340 0.002 0.000 0.208 281 L C 2.394 179.299 176.870 0.058 0.000 1.073 281 L CA 1.642 56.516 54.840 0.058 0.000 0.745 281 L CB -0.470 41.630 42.059 0.067 0.000 0.894 281 L HN 0.017 nan 8.230 nan 0.000 0.432 282 R N -0.658 119.877 120.500 0.058 0.000 2.091 282 R HA -0.189 4.152 4.340 0.002 0.000 0.238 282 R C 2.152 178.471 176.300 0.031 0.000 1.136 282 R CA 1.673 57.798 56.100 0.041 0.000 0.959 282 R CB -0.233 30.092 30.300 0.040 0.000 0.856 282 R HN 0.440 nan 8.270 nan 0.000 0.437 283 E N 0.059 120.276 120.200 0.029 0.000 2.085 283 E HA -0.156 4.196 4.350 0.002 0.000 0.194 283 E C 2.035 178.644 176.600 0.015 0.000 0.994 283 E CA 1.316 57.725 56.400 0.016 0.000 0.801 283 E CB -0.143 29.565 29.700 0.013 0.000 0.743 283 E HN 0.237 nan 8.360 nan 0.000 0.453 284 V N 1.435 121.371 119.914 0.037 0.000 2.358 284 V HA -0.213 3.909 4.120 0.002 0.000 0.246 284 V C 2.505 178.681 176.094 0.137 0.000 1.047 284 V CA 1.178 63.514 62.300 0.061 0.000 1.035 284 V CB -0.460 31.422 31.823 0.097 0.000 0.658 284 V HN 0.209 nan 8.190 nan 0.000 0.452 285 L N -0.427 120.870 121.223 0.124 0.000 2.083 285 L HA -0.187 4.155 4.340 0.002 0.000 0.209 285 L C 2.533 179.470 176.870 0.113 0.000 1.083 285 L CA 1.624 56.550 54.840 0.143 0.000 0.752 285 L CB -0.676 41.420 42.059 0.062 0.000 0.899 285 L HN 0.312 nan 8.230 nan 0.000 0.433 286 K N 0.216 120.646 120.400 0.049 0.000 2.148 286 K HA -0.205 4.116 4.320 0.002 0.000 0.204 286 K C 2.104 178.706 176.600 0.003 0.000 1.050 286 K CA 1.015 57.315 56.287 0.021 0.000 0.942 286 K CB -0.092 32.409 32.500 0.002 0.000 0.724 286 K HN -0.026 nan 8.250 nan 0.000 0.446 287 K N 0.608 120.981 120.400 -0.044 0.000 2.147 287 K HA -0.146 4.176 4.320 0.002 0.000 0.205 287 K C 1.067 177.535 176.600 -0.220 0.000 1.049 287 K CA 1.450 57.640 56.287 -0.162 0.000 0.936 287 K CB -0.149 32.185 32.500 -0.275 0.000 0.722 287 K HN 0.164 nan 8.250 nan 0.000 0.446 288 Y N 1.279 121.561 120.300 -0.030 0.000 2.471 288 Y HA 0.176 4.727 4.550 0.001 0.000 0.286 288 Y C -0.100 175.821 175.900 0.035 0.000 1.188 288 Y CA 0.006 58.100 58.100 -0.010 0.000 1.286 288 Y CB -0.148 38.274 38.460 -0.063 0.000 1.072 288 Y HN 0.116 nan 8.280 nan 0.000 0.517 289 N N 0.670 119.441 118.700 0.119 0.000 2.725 289 N HA -0.213 4.529 4.740 0.002 0.000 0.251 289 N C -0.878 174.683 175.510 0.084 0.000 1.031 289 N CA 0.639 53.739 53.050 0.082 0.000 0.720 289 N CB -1.524 37.009 38.487 0.076 0.000 0.930 289 N HN 0.361 nan 8.380 nan 0.000 0.543 290 L N 1.064 122.336 121.223 0.083 0.000 2.371 290 L HA 0.323 4.664 4.340 0.002 0.000 0.272 290 L C -1.233 175.644 176.870 0.010 0.000 1.124 290 L CA -1.472 53.400 54.840 0.052 0.000 0.816 290 L CB 0.495 42.581 42.059 0.045 0.000 1.129 290 L HN -0.084 nan 8.230 nan 0.000 0.448 291 P HA 0.158 nan 4.420 nan 0.000 0.263 291 P C -0.748 176.510 177.300 -0.070 0.000 1.601 291 P CA -0.071 63.011 63.100 -0.030 0.000 1.161 291 P CB 0.029 31.715 31.700 -0.022 0.000 1.730 292 L N 2.521 123.695 121.223 -0.081 0.000 2.331 292 L HA 0.324 4.666 4.340 0.002 0.000 0.278 292 L C 1.710 178.486 176.870 -0.156 0.000 1.106 292 L CA -0.223 54.536 54.840 -0.135 0.000 0.824 292 L CB 0.566 42.547 42.059 -0.130 0.000 1.142 292 L HN 0.201 nan 8.230 nan 0.000 0.443 293 K N 2.831 123.101 120.400 -0.217 0.000 2.370 293 K HA 0.213 4.534 4.320 0.002 0.000 0.194 293 K C 0.573 177.009 176.600 -0.274 0.000 1.070 293 K CA 0.444 56.608 56.287 -0.205 0.000 0.998 293 K CB -0.110 32.277 32.500 -0.187 0.000 0.911 293 K HN 0.808 nan 8.250 nan 0.000 0.533 294 N N 0.000 118.428 118.700 -0.454 0.000 1.763 294 N HA 0.000 4.741 4.740 0.002 0.000 0.220 294 N CA 0.000 52.660 53.050 -0.650 0.000 0.885 294 N CB 0.000 37.726 38.487 -1.269 0.000 1.341 294 N HN 0.000 nan 8.380 nan 0.000 0.667