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_A 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 0.000 176.168 176.300 -0.220 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.225 0.000 0.988 1 M CB 0.000 32.400 32.600 -0.333 0.000 1.302 2 F N 3.449 123.357 119.950 -0.069 0.000 2.438 2 F HA 0.660 5.178 4.527 -0.016 0.000 0.360 2 F C 0.740 176.499 175.800 -0.068 0.000 1.118 2 F CA -0.092 57.865 58.000 -0.072 0.000 1.164 2 F CB 0.803 39.748 39.000 -0.092 0.000 1.131 2 F HN 0.638 nan 8.300 nan 0.000 0.527 3 Q N 2.867 122.749 119.800 0.137 0.000 2.737 3 Q HA 0.598 4.944 4.340 0.009 0.000 0.307 3 Q C -0.002 176.025 176.000 0.045 0.000 0.905 3 Q CA -0.067 55.774 55.803 0.062 0.000 0.753 3 Q CB 1.642 30.398 28.738 0.029 0.000 1.463 3 Q HN 0.852 nan 8.270 nan 0.000 0.455 4 G N 1.316 110.131 108.800 0.025 0.000 2.525 4 G HA2 -0.232 3.733 3.960 0.009 0.000 0.248 4 G HA3 -0.232 3.733 3.960 0.009 0.000 0.248 4 G C -0.786 174.121 174.900 0.012 0.000 1.238 4 G CA 0.089 45.198 45.100 0.016 0.000 0.926 4 G HN 1.202 nan 8.290 nan 0.000 0.574 5 S N 0.270 115.976 115.700 0.010 0.000 2.404 5 S HA 0.654 5.130 4.470 0.009 0.000 0.309 5 S C 0.158 174.753 174.600 -0.009 0.000 1.076 5 S CA -0.600 57.604 58.200 0.007 0.000 1.095 5 S CB -0.431 62.780 63.200 0.018 0.000 0.972 5 S HN 0.626 nan 8.310 nan 0.000 0.484 6 I N 4.780 125.332 120.570 -0.030 0.000 2.404 6 I HA 0.421 4.597 4.170 0.009 0.000 0.293 6 I C -0.220 175.842 176.117 -0.092 0.000 0.992 6 I CA -0.962 60.298 61.300 -0.066 0.000 1.149 6 I CB 1.939 39.889 38.000 -0.083 0.000 1.315 6 I HN 0.300 nan 8.210 nan 0.000 0.446 7 V N 6.430 126.254 119.914 -0.149 0.000 2.394 7 V HA 0.612 4.738 4.120 0.009 0.000 0.282 7 V C 0.407 176.403 176.094 -0.164 0.000 1.031 7 V CA -0.357 61.840 62.300 -0.172 0.000 0.881 7 V CB 1.515 33.119 31.823 -0.364 0.000 0.982 7 V HN 0.836 nan 8.190 nan 0.000 0.451 8 A N 7.480 130.235 122.820 -0.109 0.000 2.671 8 A HA 0.498 4.824 4.320 0.009 0.000 0.306 8 A C -0.346 177.188 177.584 -0.084 0.000 1.473 8 A CA -0.304 51.673 52.037 -0.099 0.000 1.155 8 A CB -0.301 18.656 19.000 -0.073 0.000 1.123 8 A HN 0.915 nan 8.150 nan 0.000 0.545 9 L N 3.991 125.151 121.223 -0.105 0.000 2.416 9 L HA 0.305 4.651 4.340 0.009 0.000 0.272 9 L C 0.579 177.399 176.870 -0.082 0.000 1.161 9 L CA 0.041 54.830 54.840 -0.084 0.000 0.845 9 L CB 0.351 42.357 42.059 -0.088 0.000 1.119 9 L HN 0.668 nan 8.230 nan 0.000 0.464 10 I N 0.357 120.879 120.570 -0.081 0.000 3.004 10 I HA 0.267 4.443 4.170 0.009 0.000 0.287 10 I C -0.086 175.900 176.117 -0.218 0.000 1.144 10 I CA -0.329 60.888 61.300 -0.138 0.000 1.353 10 I CB 0.446 38.360 38.000 -0.142 0.000 1.417 10 I HN 0.489 nan 8.210 nan 0.000 0.602 11 T N 4.686 119.024 114.554 -0.361 0.000 2.821 11 T HA 0.397 4.752 4.350 0.009 0.000 0.307 11 T C -2.416 171.778 174.700 -0.843 0.000 1.034 11 T CA -1.032 60.748 62.100 -0.533 0.000 0.953 11 T CB 0.970 69.497 68.868 -0.569 0.000 0.968 11 T HN 0.478 nan 8.240 nan 0.000 0.462 12 P HA 0.276 nan 4.420 nan 0.000 0.268 12 P C -0.857 176.108 177.300 -0.559 0.000 1.205 12 P CA -0.024 62.776 63.100 -0.499 0.000 0.771 12 P CB 0.335 31.863 31.700 -0.287 0.000 0.858 13 F N 2.072 121.904 119.950 -0.197 0.000 2.563 13 F HA 0.603 5.137 4.527 0.012 0.000 0.316 13 F C 0.586 176.301 175.800 -0.141 0.000 1.076 13 F CA -0.823 57.071 58.000 -0.176 0.000 0.921 13 F CB 2.573 41.476 39.000 -0.161 0.000 1.209 13 F HN 0.068 nan 8.300 nan 0.000 0.462 14 K N 1.935 122.399 120.400 0.107 0.000 2.571 14 K HA 0.217 4.543 4.320 0.009 0.000 0.252 14 K C -0.973 175.634 176.600 0.011 0.000 0.956 14 K CA -0.434 55.871 56.287 0.031 0.000 0.822 14 K CB 1.302 33.807 32.500 0.008 0.000 1.286 14 K HN 0.806 nan 8.250 nan 0.000 0.439 15 E N 1.917 122.114 120.200 -0.005 0.000 2.791 15 E HA -0.253 4.103 4.350 0.009 0.000 0.271 15 E C 0.479 177.056 176.600 -0.038 0.000 1.044 15 E CA 0.708 57.098 56.400 -0.016 0.000 0.814 15 E CB -1.698 27.999 29.700 -0.005 0.000 1.400 15 E HN 1.147 nan 8.360 nan 0.000 0.423 16 G N -0.223 108.536 108.800 -0.068 0.000 2.155 16 G HA2 -0.364 3.602 3.960 0.009 0.000 0.257 16 G HA3 -0.364 3.602 3.960 0.009 0.000 0.257 16 G C 0.014 174.828 174.900 -0.144 0.000 0.983 16 G CA 0.915 45.931 45.100 -0.141 0.000 0.676 16 G HN 0.375 nan 8.290 nan 0.000 0.528 17 E N -1.186 118.980 120.200 -0.057 0.000 2.359 17 E HA 0.650 5.005 4.350 0.009 0.000 0.266 17 E C 0.343 176.990 176.600 0.078 0.000 0.920 17 E CA -0.699 55.697 56.400 -0.006 0.000 0.788 17 E CB 1.881 31.593 29.700 0.019 0.000 1.279 17 E HN 0.304 nan 8.360 nan 0.000 0.438 18 V N 2.787 122.726 119.914 0.042 0.000 2.540 18 V HA 0.004 4.129 4.120 0.009 0.000 0.297 18 V C 0.024 175.896 176.094 -0.372 0.000 1.024 18 V CA 0.368 62.573 62.300 -0.158 0.000 1.105 18 V CB 0.749 32.263 31.823 -0.516 0.000 0.938 18 V HN 0.605 nan 8.190 nan 0.000 0.482 19 D N 4.421 124.627 120.400 -0.322 0.000 2.483 19 D HA 0.119 4.765 4.640 0.009 0.000 0.220 19 D C 0.625 176.710 176.300 -0.359 0.000 1.173 19 D CA -0.099 53.756 54.000 -0.242 0.000 0.964 19 D CB 0.240 40.955 40.800 -0.142 0.000 1.046 19 D HN 0.518 nan 8.370 nan 0.000 0.517 20 Y N 1.634 121.800 120.300 -0.225 0.000 2.274 20 Y HA -0.179 4.377 4.550 0.009 0.000 0.290 20 Y C 2.312 178.100 175.900 -0.187 0.000 1.145 20 Y CA 1.364 59.211 58.100 -0.421 0.000 1.203 20 Y CB -0.076 37.999 38.460 -0.641 0.000 0.984 20 Y HN 0.521 nan 8.280 nan 0.000 0.533 21 E N -0.360 119.870 120.200 0.049 0.000 2.106 21 E HA -0.151 4.204 4.350 0.009 0.000 0.192 21 E C 2.298 178.936 176.600 0.064 0.000 0.984 21 E CA 1.087 57.540 56.400 0.089 0.000 0.806 21 E CB -0.471 29.265 29.700 0.061 0.000 0.750 21 E HN 0.347 nan 8.360 nan 0.000 0.458 22 A N 2.041 124.860 122.820 -0.002 0.000 1.929 22 A HA -0.028 4.298 4.320 0.009 0.000 0.216 22 A C 2.248 179.833 177.584 0.002 0.000 1.176 22 A CA 0.817 52.840 52.037 -0.023 0.000 0.628 22 A CB -0.641 18.316 19.000 -0.072 0.000 0.816 22 A HN 0.335 nan 8.150 nan 0.000 0.444 23 L N -0.506 120.713 121.223 -0.007 0.000 2.046 23 L HA -0.108 4.238 4.340 0.009 0.000 0.208 23 L C 2.523 179.545 176.870 0.254 0.000 1.077 23 L CA 1.526 56.410 54.840 0.074 0.000 0.747 23 L CB -0.649 41.416 42.059 0.010 0.000 0.896 23 L HN 0.438 nan 8.230 nan 0.000 0.432 24 G N -0.420 108.601 108.800 0.369 0.000 2.440 24 G HA2 -0.325 3.641 3.960 0.009 0.000 0.218 24 G HA3 -0.325 3.641 3.960 0.009 0.000 0.218 24 G C 1.174 176.183 174.900 0.181 0.000 1.154 24 G CA 1.091 46.402 45.100 0.352 0.000 0.767 24 G HN 0.425 nan 8.290 nan 0.000 0.552 25 N N -0.143 118.637 118.700 0.133 0.000 2.244 25 N HA -0.021 4.725 4.740 0.009 0.000 0.183 25 N C 1.880 177.457 175.510 0.112 0.000 1.016 25 N CA 0.319 53.423 53.050 0.090 0.000 0.866 25 N CB -0.197 38.313 38.487 0.038 0.000 0.980 25 N HN 0.159 nan 8.380 nan 0.000 0.430 26 L N 0.780 122.073 121.223 0.116 0.000 2.056 26 L HA 0.021 4.367 4.340 0.009 0.000 0.207 26 L C 1.748 178.807 176.870 0.315 0.000 1.078 26 L CA 1.219 56.167 54.840 0.180 0.000 0.749 26 L CB -0.503 41.638 42.059 0.136 0.000 0.901 26 L HN 0.227 nan 8.230 nan 0.000 0.433 27 I N -0.947 119.759 120.570 0.227 0.000 2.179 27 I HA -0.245 3.931 4.170 0.009 0.000 0.242 27 I C 2.304 178.520 176.117 0.165 0.000 1.088 27 I CA 0.921 62.337 61.300 0.193 0.000 1.357 27 I CB -0.335 37.727 38.000 0.103 0.000 1.051 27 I HN 0.268 nan 8.210 nan 0.000 0.409 28 E N 0.563 120.843 120.200 0.134 0.000 2.110 28 E HA -0.237 4.118 4.350 0.009 0.000 0.193 28 E C 2.022 178.688 176.600 0.109 0.000 0.988 28 E CA 1.180 57.637 56.400 0.096 0.000 0.804 28 E CB -0.515 29.234 29.700 0.081 0.000 0.745 28 E HN 0.420 nan 8.360 nan 0.000 0.458 29 F N 1.729 121.657 119.950 -0.037 0.000 2.091 29 F HA -0.240 4.297 4.527 0.016 0.000 0.299 29 F C 2.079 177.754 175.800 -0.208 0.000 1.103 29 F CA 1.952 59.868 58.000 -0.139 0.000 1.228 29 F CB -0.484 38.391 39.000 -0.208 0.000 0.984 29 F HN 0.096 nan 8.300 nan 0.000 0.477 30 H N -1.390 117.644 119.070 -0.060 0.000 2.436 30 H HA -0.027 4.534 4.556 0.008 0.000 0.294 30 H C 2.324 177.573 175.328 -0.132 0.000 1.048 30 H CA 1.375 57.316 56.048 -0.177 0.000 1.353 30 H CB -0.287 29.447 29.762 -0.047 0.000 1.414 30 H HN 0.166 nan 8.280 nan 0.000 0.536 31 V N 1.337 121.264 119.914 0.023 0.000 2.295 31 V HA -0.227 3.899 4.120 0.009 0.000 0.246 31 V C 1.506 177.572 176.094 -0.047 0.000 1.049 31 V CA 2.102 64.401 62.300 -0.002 0.000 1.024 31 V CB -0.362 31.466 31.823 0.008 0.000 0.648 31 V HN 0.671 nan 8.190 nan 0.000 0.447 32 D N -1.534 118.820 120.400 -0.077 0.000 2.319 32 D HA -0.035 4.610 4.640 0.009 0.000 0.230 32 D C 1.032 177.243 176.300 -0.148 0.000 1.094 32 D CA 0.235 54.183 54.000 -0.087 0.000 0.856 32 D CB -0.489 40.279 40.800 -0.053 0.000 0.915 32 D HN 0.330 nan 8.370 nan 0.000 0.517 33 N N -0.130 118.434 118.700 -0.227 0.000 2.235 33 N HA 0.206 4.952 4.740 0.009 0.000 0.231 33 N C 1.064 176.476 175.510 -0.163 0.000 1.177 33 N CA 0.498 53.385 53.050 -0.272 0.000 0.874 33 N CB 1.315 39.458 38.487 -0.574 0.000 1.097 33 N HN 0.364 nan 8.380 nan 0.000 0.518 34 G N 0.687 109.427 108.800 -0.099 0.000 2.179 34 G HA2 -0.278 3.688 3.960 0.009 0.000 0.260 34 G HA3 -0.278 3.688 3.960 0.009 0.000 0.260 34 G C 0.282 175.166 174.900 -0.025 0.000 0.977 34 G CA 0.488 45.556 45.100 -0.054 0.000 0.641 34 G HN 0.302 nan 8.290 nan 0.000 0.533 35 T N 1.457 116.007 114.554 -0.007 0.000 2.928 35 T HA 0.309 4.665 4.350 0.009 0.000 0.305 35 T C 1.147 175.853 174.700 0.011 0.000 1.035 35 T CA 0.474 62.592 62.100 0.031 0.000 1.145 35 T CB 1.025 69.964 68.868 0.118 0.000 0.963 35 T HN 0.210 nan 8.240 nan 0.000 0.545 36 D N 1.242 121.645 120.400 0.005 0.000 2.194 36 D HA 0.203 4.849 4.640 0.009 0.000 0.204 36 D C 0.780 177.087 176.300 0.012 0.000 0.964 36 D CA 0.667 54.672 54.000 0.008 0.000 0.846 36 D CB 0.328 41.137 40.800 0.015 0.000 0.962 36 D HN 0.656 nan 8.370 nan 0.000 0.490 37 A N -0.065 122.751 122.820 -0.007 0.000 2.612 37 A HA 0.624 4.950 4.320 0.009 0.000 0.293 37 A C -1.476 176.062 177.584 -0.077 0.000 1.075 37 A CA -0.615 51.413 52.037 -0.014 0.000 0.680 37 A CB 1.273 20.290 19.000 0.028 0.000 1.279 37 A HN -0.001 nan 8.150 nan 0.000 0.411 38 I N 1.196 121.719 120.570 -0.080 0.000 2.433 38 I HA 0.415 4.591 4.170 0.009 0.000 0.292 38 I C -0.997 175.058 176.117 -0.103 0.000 1.001 38 I CA -0.798 60.425 61.300 -0.129 0.000 1.119 38 I CB 1.864 39.797 38.000 -0.111 0.000 1.289 38 I HN 0.588 nan 8.210 nan 0.000 0.438 39 L N 9.024 130.171 121.223 -0.126 0.000 2.265 39 L HA 0.582 4.928 4.340 0.009 0.000 0.289 39 L C -0.430 176.388 176.870 -0.086 0.000 1.033 39 L CA -0.320 54.452 54.840 -0.113 0.000 0.814 39 L CB 1.290 43.261 42.059 -0.147 0.000 1.203 39 L HN 0.410 nan 8.230 nan 0.000 0.423 40 V N 1.718 121.600 119.914 -0.054 0.000 2.630 40 V HA 0.518 4.643 4.120 0.009 0.000 0.305 40 V C 0.678 176.747 176.094 -0.042 0.000 1.046 40 V CA -0.664 61.610 62.300 -0.044 0.000 0.934 40 V CB 0.982 32.800 31.823 -0.009 0.000 1.003 40 V HN 1.001 nan 8.190 nan 0.000 0.451 41 C N 2.326 121.575 119.300 -0.085 0.000 4.497 41 C HA -0.056 4.410 4.460 0.009 0.000 0.292 41 C C 1.247 176.239 174.990 0.003 0.000 1.366 41 C CA 0.558 59.501 59.018 -0.125 0.000 1.987 41 C CB -2.445 25.188 27.740 -0.178 0.000 1.241 41 C HN 1.669 nan 8.230 nan 0.000 0.788 42 G N -0.136 108.665 108.800 0.002 0.000 2.583 42 G HA2 0.513 4.479 3.960 0.009 0.000 0.280 42 G HA3 0.513 4.479 3.960 0.009 0.000 0.280 42 G C 0.828 175.779 174.900 0.085 0.000 1.376 42 G CA 0.635 45.767 45.100 0.053 0.000 1.043 42 G HN 0.374 nan 8.290 nan 0.000 0.538 43 T N 0.140 114.780 114.554 0.143 0.000 2.720 43 T HA -0.138 4.218 4.350 0.009 0.000 0.268 43 T C 2.547 177.298 174.700 0.084 0.000 1.037 43 T CA 2.065 64.250 62.100 0.142 0.000 1.144 43 T CB -0.429 68.569 68.868 0.216 0.000 0.864 43 T HN 0.423 nan 8.240 nan 0.000 0.444 44 T N 1.000 115.589 114.554 0.058 0.000 2.962 44 T HA 0.031 4.387 4.350 0.009 0.000 0.270 44 T C 1.977 176.668 174.700 -0.015 0.000 1.088 44 T CA 1.068 63.181 62.100 0.022 0.000 1.127 44 T CB -0.403 68.466 68.868 0.002 0.000 0.883 44 T HN 0.518 nan 8.240 nan 0.000 0.493 45 G N 0.451 109.233 108.800 -0.029 0.000 3.181 45 G HA2 0.174 4.139 3.960 0.009 0.000 0.219 45 G HA3 0.174 4.139 3.960 0.009 0.000 0.219 45 G C 0.156 175.016 174.900 -0.067 0.000 1.182 45 G CA -0.274 44.773 45.100 -0.088 0.000 0.791 45 G HN 0.542 nan 8.290 nan 0.000 0.537 46 E N -0.179 120.032 120.200 0.017 0.000 2.476 46 E HA -0.277 4.079 4.350 0.009 0.000 0.251 46 E C 1.882 178.548 176.600 0.110 0.000 1.130 46 E CA 0.289 56.745 56.400 0.092 0.000 0.736 46 E CB -1.398 28.407 29.700 0.174 0.000 1.298 46 E HN 0.642 nan 8.360 nan 0.000 0.400 47 S N -1.395 114.360 115.700 0.091 0.000 2.400 47 S HA -0.121 4.354 4.470 0.009 0.000 0.232 47 S C -0.775 173.994 174.600 0.282 0.000 1.025 47 S CA 1.067 59.375 58.200 0.180 0.000 0.993 47 S CB -0.586 62.801 63.200 0.311 0.000 0.808 47 S HN 0.181 nan 8.310 nan 0.000 0.478 48 P HA -0.054 nan 4.420 nan 0.000 0.218 48 P C 1.507 178.872 177.300 0.108 0.000 1.148 48 P CA 1.846 65.002 63.100 0.093 0.000 0.822 48 P CB -0.396 31.303 31.700 -0.001 0.000 0.784 49 T N -4.866 109.762 114.554 0.124 0.000 3.105 49 T HA 0.232 4.588 4.350 0.009 0.000 0.253 49 T C 0.474 175.245 174.700 0.119 0.000 1.047 49 T CA -0.121 62.035 62.100 0.094 0.000 0.944 49 T CB -0.606 68.298 68.868 0.060 0.000 1.016 49 T HN -0.086 nan 8.240 nan 0.000 0.544 50 L N 3.208 124.554 121.223 0.205 0.000 2.312 50 L HA 0.437 4.783 4.340 0.009 0.000 0.281 50 L C 1.013 178.052 176.870 0.282 0.000 1.070 50 L CA -0.940 54.031 54.840 0.219 0.000 0.805 50 L CB 1.310 43.442 42.059 0.121 0.000 1.174 50 L HN 0.281 nan 8.230 nan 0.000 0.434 51 T N -1.231 113.447 114.554 0.208 0.000 2.860 51 T HA 0.032 4.388 4.350 0.009 0.000 0.299 51 T C 0.979 175.843 174.700 0.274 0.000 1.045 51 T CA -0.329 61.892 62.100 0.201 0.000 1.071 51 T CB 0.617 69.568 68.868 0.138 0.000 0.985 51 T HN 0.465 nan 8.240 nan 0.000 0.537 52 F N 1.161 121.156 119.950 0.076 0.000 2.154 52 F HA -0.115 4.418 4.527 0.010 0.000 0.301 52 F C 2.345 178.183 175.800 0.063 0.000 1.087 52 F CA 2.205 60.215 58.000 0.016 0.000 1.274 52 F CB -0.274 38.713 39.000 -0.021 0.000 1.009 52 F HN 0.908 nan 8.300 nan 0.000 0.485 53 E N -0.070 120.160 120.200 0.050 0.000 2.152 53 E HA -0.193 4.163 4.350 0.009 0.000 0.192 53 E C 2.003 178.582 176.600 -0.034 0.000 0.983 53 E CA 1.268 57.634 56.400 -0.057 0.000 0.818 53 E CB -0.217 29.524 29.700 0.069 0.000 0.758 53 E HN 0.624 nan 8.360 nan 0.000 0.467 54 E N -0.696 119.543 120.200 0.064 0.000 2.150 54 E HA -0.183 4.173 4.350 0.009 0.000 0.193 54 E C 1.909 178.544 176.600 0.058 0.000 0.985 54 E CA 0.977 57.431 56.400 0.090 0.000 0.814 54 E CB -0.074 29.692 29.700 0.110 0.000 0.752 54 E HN 0.392 nan 8.360 nan 0.000 0.466 55 H N 1.055 120.084 119.070 -0.068 0.000 2.290 55 H HA -0.141 4.421 4.556 0.009 0.000 0.298 55 H C 2.173 177.437 175.328 -0.106 0.000 1.087 55 H CA 1.978 57.978 56.048 -0.080 0.000 1.291 55 H CB -0.005 29.677 29.762 -0.135 0.000 1.369 55 H HN 0.309 nan 8.280 nan 0.000 0.492 56 E N 0.273 120.365 120.200 -0.179 0.000 2.150 56 E HA -0.199 4.156 4.350 0.009 0.000 0.193 56 E C 1.983 178.628 176.600 0.075 0.000 0.985 56 E CA 1.245 57.480 56.400 -0.275 0.000 0.814 56 E CB -0.015 29.046 29.700 -1.066 0.000 0.752 56 E HN 0.184 nan 8.360 nan 0.000 0.466 57 K N 1.405 121.832 120.400 0.045 0.000 2.057 57 K HA -0.047 4.279 4.320 0.009 0.000 0.206 57 K C 2.037 178.781 176.600 0.239 0.000 1.050 57 K CA 1.052 57.413 56.287 0.124 0.000 0.935 57 K CB -0.334 32.230 32.500 0.107 0.000 0.715 57 K HN 0.076 nan 8.250 nan 0.000 0.439 58 V N 0.926 120.981 119.914 0.235 0.000 2.358 58 V HA -0.205 3.920 4.120 0.009 0.000 0.246 58 V C 2.196 178.442 176.094 0.254 0.000 1.047 58 V CA 1.768 64.231 62.300 0.271 0.000 1.035 58 V CB -0.341 31.530 31.823 0.080 0.000 0.658 58 V HN 0.276 nan 8.190 nan 0.000 0.452 59 I N -0.025 120.656 120.570 0.185 0.000 2.142 59 I HA -0.272 3.904 4.170 0.009 0.000 0.240 59 I C 2.598 178.802 176.117 0.144 0.000 1.078 59 I CA 2.067 63.460 61.300 0.154 0.000 1.343 59 I CB -0.404 37.698 38.000 0.171 0.000 1.046 59 I HN 0.395 nan 8.210 nan 0.000 0.405 60 E N 0.926 121.238 120.200 0.187 0.000 2.085 60 E HA -0.291 4.064 4.350 0.009 0.000 0.194 60 E C 2.199 178.873 176.600 0.123 0.000 0.994 60 E CA 1.513 57.985 56.400 0.121 0.000 0.801 60 E CB -0.162 29.633 29.700 0.159 0.000 0.743 60 E HN 0.414 nan 8.360 nan 0.000 0.453 61 F N 0.966 120.946 119.950 0.051 0.000 2.102 61 F HA -0.095 4.438 4.527 0.010 0.000 0.298 61 F C 2.067 177.900 175.800 0.055 0.000 1.105 61 F CA 1.620 59.647 58.000 0.046 0.000 1.239 61 F CB -0.544 38.523 39.000 0.112 0.000 0.991 61 F HN 0.095 nan 8.300 nan 0.000 0.474 62 A N -0.104 122.776 122.820 0.101 0.000 1.902 62 A HA -0.127 4.199 4.320 0.009 0.000 0.217 62 A C 2.307 179.832 177.584 -0.098 0.000 1.181 62 A CA 1.967 53.992 52.037 -0.019 0.000 0.623 62 A CB -1.402 17.647 19.000 0.083 0.000 0.818 62 A HN 0.284 nan 8.150 nan 0.000 0.443 63 V N 0.137 120.019 119.914 -0.054 0.000 2.295 63 V HA -0.292 3.834 4.120 0.009 0.000 0.246 63 V C 2.479 178.512 176.094 -0.102 0.000 1.049 63 V CA 2.427 64.691 62.300 -0.061 0.000 1.024 63 V CB -0.677 31.122 31.823 -0.041 0.000 0.648 63 V HN 0.553 nan 8.190 nan 0.000 0.447 64 K N -0.543 119.773 120.400 -0.140 0.000 2.057 64 K HA -0.145 4.180 4.320 0.009 0.000 0.207 64 K C 2.461 178.932 176.600 -0.214 0.000 1.049 64 K CA 1.135 57.325 56.287 -0.160 0.000 0.931 64 K CB -0.205 32.199 32.500 -0.161 0.000 0.714 64 K HN 0.264 nan 8.250 nan 0.000 0.440 65 R N 0.509 120.795 120.500 -0.357 0.000 2.062 65 R HA -0.007 4.339 4.340 0.009 0.000 0.231 65 R C 2.318 178.519 176.300 -0.165 0.000 1.136 65 R CA 1.475 57.380 56.100 -0.325 0.000 0.948 65 R CB -1.137 28.852 30.300 -0.517 0.000 0.845 65 R HN 0.220 nan 8.270 nan 0.000 0.430 66 A N 1.134 123.874 122.820 -0.132 0.000 1.883 66 A HA 0.053 4.378 4.320 0.009 0.000 0.217 66 A C 1.221 178.771 177.584 -0.058 0.000 1.186 66 A CA 1.823 53.820 52.037 -0.066 0.000 0.624 66 A CB -0.652 18.322 19.000 -0.044 0.000 0.822 66 A HN 0.466 nan 8.150 nan 0.000 0.444 67 A N -2.543 120.237 122.820 -0.068 0.000 2.466 67 A HA 0.205 4.531 4.320 0.009 0.000 0.295 67 A C 1.948 179.510 177.584 -0.037 0.000 1.465 67 A CA 1.383 53.388 52.037 -0.054 0.000 0.744 67 A CB -1.987 16.979 19.000 -0.057 0.000 1.098 67 A HN 2.659 nan 8.150 nan 0.000 0.402 68 G N -0.994 107.788 108.800 -0.031 0.000 2.220 68 G HA2 -0.425 3.541 3.960 0.009 0.000 0.269 68 G HA3 -0.425 3.541 3.960 0.009 0.000 0.269 68 G C 0.959 175.847 174.900 -0.019 0.000 0.977 68 G CA 1.355 46.441 45.100 -0.023 0.000 0.634 68 G HN 1.106 nan 8.290 nan 0.000 0.539 69 R N 0.133 120.621 120.500 -0.020 0.000 2.148 69 R HA 0.268 4.613 4.340 0.009 0.000 0.227 69 R C 1.435 177.729 176.300 -0.010 0.000 1.103 69 R CA 1.516 57.607 56.100 -0.015 0.000 0.983 69 R CB -0.133 30.158 30.300 -0.015 0.000 0.874 69 R HN 0.787 nan 8.270 nan 0.000 0.451 70 I N -3.215 117.351 120.570 -0.006 0.000 2.913 70 I HA 0.393 4.568 4.170 0.009 0.000 0.302 70 I C -1.042 175.079 176.117 0.006 0.000 1.246 70 I CA -1.488 59.813 61.300 0.002 0.000 1.010 70 I CB 1.972 39.976 38.000 0.007 0.000 1.259 70 I HN -0.349 nan 8.210 nan 0.000 0.434 71 K N 2.848 123.261 120.400 0.022 0.000 2.355 71 K HA 0.463 4.789 4.320 0.009 0.000 0.270 71 K C -0.702 175.919 176.600 0.034 0.000 1.003 71 K CA -0.425 55.890 56.287 0.047 0.000 0.957 71 K CB 1.756 34.321 32.500 0.108 0.000 0.939 71 K HN 0.511 nan 8.250 nan 0.000 0.482 72 V N 4.557 124.496 119.914 0.041 0.000 2.443 72 V HA 0.396 4.522 4.120 0.009 0.000 0.293 72 V C 0.010 176.120 176.094 0.025 0.000 1.021 72 V CA -0.738 61.571 62.300 0.016 0.000 0.848 72 V CB 1.294 33.120 31.823 0.006 0.000 0.998 72 V HN 0.539 nan 8.190 nan 0.000 0.424 73 I N 3.968 124.526 120.570 -0.020 0.000 2.404 73 I HA 0.756 4.932 4.170 0.009 0.000 0.293 73 I C 0.359 176.452 176.117 -0.039 0.000 0.992 73 I CA -0.545 60.718 61.300 -0.061 0.000 1.149 73 I CB 1.922 39.802 38.000 -0.199 0.000 1.315 73 I HN 0.656 nan 8.210 nan 0.000 0.446 74 A N 4.342 127.159 122.820 -0.006 0.000 2.304 74 A HA 0.722 5.047 4.320 0.009 0.000 0.323 74 A C 0.215 177.832 177.584 0.055 0.000 1.195 74 A CA -0.576 51.481 52.037 0.034 0.000 0.826 74 A CB 1.011 20.052 19.000 0.069 0.000 1.184 74 A HN 0.851 nan 8.150 nan 0.000 0.496 75 G N 0.993 109.841 108.800 0.080 0.000 2.360 75 G HA2 0.419 4.385 3.960 0.009 0.000 0.279 75 G HA3 0.419 4.385 3.960 0.009 0.000 0.279 75 G C 0.633 175.656 174.900 0.205 0.000 1.189 75 G CA 0.538 45.718 45.100 0.133 0.000 0.941 75 G HN 1.176 nan 8.290 nan 0.000 0.445 76 T N -0.208 114.454 114.554 0.179 0.000 3.111 76 T HA 0.404 4.760 4.350 0.009 0.000 0.284 76 T C 0.973 175.762 174.700 0.148 0.000 0.983 76 T CA 0.280 62.481 62.100 0.168 0.000 0.900 76 T CB 0.711 69.661 68.868 0.138 0.000 1.132 76 T HN 0.626 nan 8.240 nan 0.000 0.531 77 G N -0.600 108.306 108.800 0.178 0.000 2.491 77 G HA2 0.739 4.705 3.960 0.009 0.000 0.327 77 G HA3 0.739 4.705 3.960 0.009 0.000 0.327 77 G C -0.121 174.886 174.900 0.179 0.000 1.189 77 G CA -0.346 44.853 45.100 0.166 0.000 0.956 77 G HN 0.603 nan 8.290 nan 0.000 0.491 78 G N -0.806 108.058 108.800 0.108 0.000 2.772 78 G HA2 0.403 4.368 3.960 0.009 0.000 0.284 78 G HA3 0.403 4.368 3.960 0.009 0.000 0.284 78 G C -0.236 174.472 174.900 -0.321 0.000 1.217 78 G CA 0.071 45.198 45.100 0.044 0.000 0.831 78 G HN 0.834 nan 8.290 nan 0.000 0.523 79 N N -0.198 118.198 118.700 -0.506 0.000 2.275 79 N HA 0.514 5.259 4.740 0.009 0.000 0.236 79 N C -0.083 175.264 175.510 -0.271 0.000 1.154 79 N CA 0.314 53.027 53.050 -0.562 0.000 0.866 79 N CB 1.201 39.237 38.487 -0.750 0.000 1.093 79 N HN 0.720 nan 8.380 nan 0.000 0.515 80 A N -0.434 122.310 122.820 -0.127 0.000 2.332 80 A HA 0.563 4.888 4.320 0.009 0.000 0.300 80 A C 0.867 178.481 177.584 0.050 0.000 1.153 80 A CA -0.555 51.458 52.037 -0.039 0.000 0.764 80 A CB 0.795 19.774 19.000 -0.034 0.000 1.174 80 A HN 0.110 nan 8.150 nan 0.000 0.467 81 T N 1.009 115.625 114.554 0.102 0.000 2.652 81 T HA -0.210 4.146 4.350 0.009 0.000 0.267 81 T C 1.768 176.457 174.700 -0.019 0.000 1.039 81 T CA 2.546 64.696 62.100 0.084 0.000 1.153 81 T CB -0.491 68.430 68.868 0.089 0.000 0.863 81 T HN 0.882 nan 8.240 nan 0.000 0.428 82 H N 1.124 120.131 119.070 -0.106 0.000 2.319 82 H HA -0.111 4.451 4.556 0.010 0.000 0.297 82 H C 2.376 177.550 175.328 -0.257 0.000 1.097 82 H CA 2.302 58.235 56.048 -0.192 0.000 1.285 82 H CB -0.188 29.439 29.762 -0.224 0.000 1.368 82 H HN 0.546 nan 8.280 nan 0.000 0.495 83 E N -0.288 119.834 120.200 -0.130 0.000 2.077 83 E HA -0.189 4.167 4.350 0.009 0.000 0.193 83 E C 2.293 178.873 176.600 -0.033 0.000 0.989 83 E CA 0.986 57.304 56.400 -0.137 0.000 0.800 83 E CB -0.299 29.361 29.700 -0.067 0.000 0.746 83 E HN 0.571 nan 8.360 nan 0.000 0.452 84 A N 0.635 123.443 122.820 -0.020 0.000 1.933 84 A HA -0.115 4.210 4.320 0.009 0.000 0.218 84 A C 2.395 179.969 177.584 -0.017 0.000 1.175 84 A CA 1.381 53.418 52.037 0.000 0.000 0.628 84 A CB -0.576 18.400 19.000 -0.041 0.000 0.814 84 A HN 0.239 nan 8.150 nan 0.000 0.444 85 V N -0.449 119.420 119.914 -0.075 0.000 2.295 85 V HA -0.292 3.834 4.120 0.009 0.000 0.246 85 V C 2.308 178.456 176.094 0.090 0.000 1.049 85 V CA 2.202 64.481 62.300 -0.036 0.000 1.024 85 V CB -1.131 30.643 31.823 -0.082 0.000 0.648 85 V HN 0.712 nan 8.190 nan 0.000 0.447 86 H N -1.115 117.897 119.070 -0.098 0.000 2.319 86 H HA -0.190 4.371 4.556 0.009 0.000 0.299 86 H C 2.234 177.652 175.328 0.149 0.000 1.092 86 H CA 1.659 57.707 56.048 0.000 0.000 1.302 86 H CB 0.052 29.792 29.762 -0.036 0.000 1.373 86 H HN 0.260 nan 8.280 nan 0.000 0.497 87 L N 0.645 122.066 121.223 0.330 0.000 2.093 87 L HA -0.119 4.226 4.340 0.009 0.000 0.208 87 L C 2.214 179.204 176.870 0.198 0.000 1.085 87 L CA 1.634 56.638 54.840 0.272 0.000 0.755 87 L CB -0.564 41.636 42.059 0.235 0.000 0.904 87 L HN 0.125 nan 8.230 nan 0.000 0.435 88 T N -0.448 114.191 114.554 0.142 0.000 2.821 88 T HA -0.075 4.280 4.350 0.009 0.000 0.267 88 T C 1.914 176.667 174.700 0.087 0.000 1.046 88 T CA 1.064 63.224 62.100 0.100 0.000 1.139 88 T CB -0.366 68.538 68.868 0.061 0.000 0.871 88 T HN 0.484 nan 8.240 nan 0.000 0.454 89 A N 1.250 124.125 122.820 0.092 0.000 1.902 89 A HA -0.172 4.153 4.320 0.009 0.000 0.217 89 A C 2.001 179.625 177.584 0.067 0.000 1.181 89 A CA 2.201 54.273 52.037 0.058 0.000 0.623 89 A CB -0.950 18.070 19.000 0.033 0.000 0.818 89 A HN 0.655 nan 8.150 nan 0.000 0.443 90 H N 0.117 119.204 119.070 0.028 0.000 2.319 90 H HA -0.011 4.551 4.556 0.010 0.000 0.299 90 H C 2.155 177.493 175.328 0.015 0.000 1.092 90 H CA 2.156 58.214 56.048 0.016 0.000 1.302 90 H CB -0.355 29.413 29.762 0.009 0.000 1.373 90 H HN 0.373 nan 8.280 nan 0.000 0.497 91 A N 0.644 123.450 122.820 -0.023 0.000 1.908 91 A HA -0.246 4.080 4.320 0.009 0.000 0.218 91 A C 2.310 179.841 177.584 -0.087 0.000 1.181 91 A CA 2.183 54.182 52.037 -0.064 0.000 0.627 91 A CB -0.670 18.359 19.000 0.048 0.000 0.818 91 A HN 0.504 nan 8.150 nan 0.000 0.445 92 K N 0.044 120.419 120.400 -0.042 0.000 2.002 92 K HA -0.161 4.165 4.320 0.009 0.000 0.209 92 K C 1.847 178.406 176.600 -0.068 0.000 1.048 92 K CA 1.899 58.167 56.287 -0.032 0.000 0.930 92 K CB -0.295 32.201 32.500 -0.007 0.000 0.714 92 K HN 0.396 nan 8.250 nan 0.000 0.438 93 E N 0.226 120.368 120.200 -0.097 0.000 2.097 93 E HA -0.142 4.214 4.350 0.009 0.000 0.196 93 E C 1.848 178.362 176.600 -0.142 0.000 1.000 93 E CA 1.854 58.189 56.400 -0.108 0.000 0.804 93 E CB -0.323 29.316 29.700 -0.102 0.000 0.740 93 E HN 0.434 nan 8.360 nan 0.000 0.454 94 V N -2.958 116.812 119.914 -0.241 0.000 3.646 94 V HA 0.385 4.511 4.120 0.009 0.000 0.277 94 V C 1.201 177.228 176.094 -0.111 0.000 1.274 94 V CA 0.750 62.933 62.300 -0.194 0.000 1.164 94 V CB -0.183 31.467 31.823 -0.287 0.000 0.926 94 V HN 0.265 nan 8.190 nan 0.000 0.442 95 G N -0.412 108.336 108.800 -0.087 0.000 2.131 95 G HA2 -0.032 3.934 3.960 0.009 0.000 0.223 95 G HA3 -0.032 3.934 3.960 0.009 0.000 0.223 95 G C 0.344 175.225 174.900 -0.031 0.000 0.990 95 G CA 0.091 45.161 45.100 -0.050 0.000 0.671 95 G HN 1.639 nan 8.290 nan 0.000 0.521 96 A N 0.100 122.903 122.820 -0.029 0.000 2.462 96 A HA 0.517 4.842 4.320 0.009 0.000 0.243 96 A C 1.240 178.845 177.584 0.036 0.000 1.076 96 A CA 0.774 52.815 52.037 0.005 0.000 0.773 96 A CB 0.308 19.315 19.000 0.012 0.000 1.010 96 A HN 0.269 nan 8.150 nan 0.000 0.493 97 D N 1.104 121.546 120.400 0.070 0.000 2.277 97 D HA 0.136 4.782 4.640 0.009 0.000 0.208 97 D C 0.871 177.312 176.300 0.236 0.000 0.962 97 D CA 1.673 55.742 54.000 0.116 0.000 0.865 97 D CB 0.314 41.194 40.800 0.133 0.000 0.939 97 D HN 0.720 nan 8.370 nan 0.000 0.510 98 G N -0.526 108.411 108.800 0.228 0.000 2.623 98 G HA2 0.543 4.509 3.960 0.009 0.000 0.290 98 G HA3 0.543 4.509 3.960 0.009 0.000 0.290 98 G C -1.922 173.021 174.900 0.071 0.000 1.437 98 G CA -0.289 44.968 45.100 0.262 0.000 0.798 98 G HN 0.127 nan 8.290 nan 0.000 0.488 99 A N -0.057 122.795 122.820 0.052 0.000 2.343 99 A HA 0.729 5.054 4.320 0.009 0.000 0.308 99 A C -1.057 176.537 177.584 0.017 0.000 1.092 99 A CA -0.577 51.484 52.037 0.040 0.000 0.751 99 A CB 1.636 20.683 19.000 0.078 0.000 1.203 99 A HN 1.389 nan 8.150 nan 0.000 0.452 100 L N 3.756 124.986 121.223 0.011 0.000 2.257 100 L HA 0.609 4.955 4.340 0.009 0.000 0.290 100 L C -1.010 175.958 176.870 0.162 0.000 1.044 100 L CA -0.073 54.785 54.840 0.030 0.000 0.810 100 L CB 1.268 43.298 42.059 -0.049 0.000 1.193 100 L HN 0.396 nan 8.230 nan 0.000 0.425 101 V N 6.430 126.501 119.914 0.261 0.000 2.313 101 V HA 0.293 4.419 4.120 0.009 0.000 0.278 101 V C 0.168 176.559 176.094 0.494 0.000 1.017 101 V CA -0.693 61.815 62.300 0.346 0.000 0.823 101 V CB 1.438 33.479 31.823 0.363 0.000 1.010 101 V HN 0.574 nan 8.190 nan 0.000 0.443 102 V N 6.602 126.767 119.914 0.419 0.000 2.811 102 V HA 0.241 4.367 4.120 0.009 0.000 0.302 102 V C 0.503 176.800 176.094 0.338 0.000 1.063 102 V CA 0.228 62.764 62.300 0.392 0.000 1.088 102 V CB 1.856 33.872 31.823 0.322 0.000 0.982 102 V HN 0.624 nan 8.190 nan 0.000 0.485 103 V N 8.722 128.827 119.914 0.317 0.000 2.585 103 V HA 0.148 4.274 4.120 0.009 0.000 0.296 103 V C -1.984 174.123 176.094 0.022 0.000 1.035 103 V CA -0.998 61.474 62.300 0.287 0.000 1.084 103 V CB 0.782 32.732 31.823 0.211 0.000 0.953 103 V HN 0.897 nan 8.190 nan 0.000 0.483 104 P HA -0.003 nan 4.420 nan 0.000 0.260 104 P C -0.973 176.194 177.300 -0.222 0.000 1.172 104 P CA 0.549 63.411 63.100 -0.397 0.000 0.760 104 P CB -0.052 31.340 31.700 -0.513 0.000 0.773 105 Y N 2.325 122.620 120.300 -0.009 0.000 2.403 105 Y HA 0.388 4.943 4.550 0.008 0.000 0.323 105 Y C 1.484 177.468 175.900 0.138 0.000 1.226 105 Y CA -1.151 56.976 58.100 0.044 0.000 1.235 105 Y CB 0.225 38.714 38.460 0.048 0.000 1.248 105 Y HN 0.499 nan 8.280 nan 0.000 0.489 106 Y N 1.255 121.663 120.300 0.181 0.000 2.818 106 Y HA -0.475 4.080 4.550 0.009 0.000 0.487 106 Y C 1.335 177.250 175.900 0.026 0.000 1.146 106 Y CA 2.542 60.710 58.100 0.114 0.000 2.839 106 Y CB -1.559 37.019 38.460 0.197 0.000 0.893 106 Y HN 0.845 nan 8.280 nan 0.000 0.545 107 N N 1.499 120.183 118.700 -0.026 0.000 2.461 107 N HA 0.009 4.755 4.740 0.009 0.000 0.188 107 N C -0.145 175.287 175.510 -0.130 0.000 1.134 107 N CA 1.049 54.015 53.050 -0.141 0.000 0.878 107 N CB -0.379 38.076 38.487 -0.054 0.000 0.972 107 N HN 0.585 nan 8.380 nan 0.000 0.456 108 K N 0.880 121.221 120.400 -0.099 0.000 3.777 108 K HA -0.134 4.191 4.320 0.009 0.000 0.276 108 K C -2.033 174.533 176.600 -0.058 0.000 0.877 108 K CA 0.309 56.554 56.287 -0.069 0.000 0.724 108 K CB -1.242 31.213 32.500 -0.074 0.000 1.589 108 K HN 0.483 nan 8.250 nan 0.000 0.444 109 P HA -0.042 nan 4.420 nan 0.000 0.271 109 P C 0.403 177.700 177.300 -0.005 0.000 1.233 109 P CA -0.086 62.991 63.100 -0.038 0.000 0.789 109 P CB 0.507 32.174 31.700 -0.055 0.000 0.951 110 T N -1.293 113.267 114.554 0.009 0.000 2.726 110 T HA 0.039 4.395 4.350 0.009 0.000 0.294 110 T C 1.427 176.159 174.700 0.054 0.000 1.013 110 T CA -0.400 61.715 62.100 0.024 0.000 0.996 110 T CB 0.216 69.099 68.868 0.024 0.000 1.016 110 T HN 0.284 nan 8.240 nan 0.000 0.529 111 Q N -0.101 119.733 119.800 0.058 0.000 2.170 111 Q HA -0.094 4.252 4.340 0.009 0.000 0.203 111 Q C 2.344 178.422 176.000 0.131 0.000 0.976 111 Q CA 1.362 57.217 55.803 0.087 0.000 0.858 111 Q CB -0.509 28.264 28.738 0.058 0.000 0.907 111 Q HN 0.690 nan 8.270 nan 0.000 0.433 112 R N 0.584 121.147 120.500 0.106 0.000 2.081 112 R HA -0.066 4.279 4.340 0.009 0.000 0.235 112 R C 2.145 178.563 176.300 0.197 0.000 1.131 112 R CA 1.826 58.016 56.100 0.149 0.000 0.960 112 R CB -1.128 29.228 30.300 0.093 0.000 0.856 112 R HN 0.297 nan 8.270 nan 0.000 0.436 113 G N 0.417 109.292 108.800 0.126 0.000 2.418 113 G HA2 -0.188 3.778 3.960 0.009 0.000 0.217 113 G HA3 -0.188 3.778 3.960 0.009 0.000 0.217 113 G C 1.480 176.463 174.900 0.138 0.000 1.158 113 G CA 0.840 46.000 45.100 0.100 0.000 0.771 113 G HN 0.331 nan 8.290 nan 0.000 0.545 114 L N -0.946 120.382 121.223 0.174 0.000 2.093 114 L HA -0.051 4.294 4.340 0.009 0.000 0.208 114 L C 2.577 179.696 176.870 0.416 0.000 1.085 114 L CA 1.177 56.182 54.840 0.276 0.000 0.755 114 L CB -0.500 41.727 42.059 0.280 0.000 0.904 114 L HN 0.314 nan 8.230 nan 0.000 0.435 115 Y N 1.351 121.780 120.300 0.215 0.000 2.114 115 Y HA -0.263 4.292 4.550 0.008 0.000 0.284 115 Y C 2.473 178.483 175.900 0.182 0.000 1.143 115 Y CA 1.719 59.935 58.100 0.193 0.000 1.135 115 Y CB -0.257 38.270 38.460 0.112 0.000 0.980 115 Y HN 0.159 nan 8.280 nan 0.000 0.499 116 E N -1.242 118.977 120.200 0.032 0.000 2.153 116 E HA -0.280 4.076 4.350 0.009 0.000 0.194 116 E C 1.947 178.506 176.600 -0.068 0.000 0.988 116 E CA 1.251 57.589 56.400 -0.103 0.000 0.811 116 E CB -0.363 29.362 29.700 0.042 0.000 0.746 116 E HN 0.653 nan 8.360 nan 0.000 0.466 117 H N 0.153 119.168 119.070 -0.090 0.000 2.256 117 H HA -0.148 4.413 4.556 0.009 0.000 0.299 117 H C 1.682 176.869 175.328 -0.235 0.000 1.071 117 H CA 1.891 57.823 56.048 -0.193 0.000 1.280 117 H CB -0.299 29.287 29.762 -0.293 0.000 1.370 117 H HN 0.050 nan 8.280 nan 0.000 0.490 118 F N 0.821 120.738 119.950 -0.056 0.000 2.186 118 F HA -0.049 4.484 4.527 0.011 0.000 0.299 118 F C 2.710 178.413 175.800 -0.161 0.000 1.090 118 F CA 1.437 59.375 58.000 -0.105 0.000 1.307 118 F CB -0.297 38.724 39.000 0.036 0.000 1.019 118 F HN 0.180 nan 8.300 nan 0.000 0.489 119 K N -0.007 120.340 120.400 -0.089 0.000 2.026 119 K HA -0.158 4.168 4.320 0.009 0.000 0.208 119 K C 2.004 178.517 176.600 -0.145 0.000 1.048 119 K CA 1.908 58.071 56.287 -0.207 0.000 0.929 119 K CB -0.359 31.813 32.500 -0.548 0.000 0.713 119 K HN 0.147 nan 8.250 nan 0.000 0.439 120 T N 0.914 115.369 114.554 -0.164 0.000 2.684 120 T HA -0.139 4.217 4.350 0.009 0.000 0.267 120 T C 1.891 176.521 174.700 -0.117 0.000 1.036 120 T CA 1.622 63.646 62.100 -0.126 0.000 1.148 120 T CB -0.218 68.575 68.868 -0.125 0.000 0.863 120 T HN 0.009 nan 8.240 nan 0.000 0.436 121 V N 1.639 121.449 119.914 -0.174 0.000 2.295 121 V HA -0.168 3.957 4.120 0.009 0.000 0.246 121 V C 2.891 178.957 176.094 -0.046 0.000 1.049 121 V CA 1.742 63.961 62.300 -0.135 0.000 1.024 121 V CB -1.250 30.445 31.823 -0.213 0.000 0.648 121 V HN 0.541 nan 8.190 nan 0.000 0.447 122 A N -0.778 122.033 122.820 -0.015 0.000 1.902 122 A HA -0.280 4.046 4.320 0.009 0.000 0.217 122 A C 2.157 179.745 177.584 0.006 0.000 1.181 122 A CA 1.911 53.962 52.037 0.023 0.000 0.623 122 A CB -0.480 18.551 19.000 0.051 0.000 0.818 122 A HN 0.644 nan 8.150 nan 0.000 0.443 123 Q N -1.097 118.694 119.800 -0.014 0.000 2.297 123 Q HA -0.088 4.257 4.340 0.009 0.000 0.204 123 Q C 1.654 177.650 176.000 -0.007 0.000 0.962 123 Q CA 0.877 56.674 55.803 -0.010 0.000 0.879 123 Q CB 0.003 28.729 28.738 -0.020 0.000 0.947 123 Q HN 0.573 nan 8.270 nan 0.000 0.462 124 E N 0.094 120.287 120.200 -0.012 0.000 2.122 124 E HA 0.007 4.362 4.350 0.009 0.000 0.190 124 E C 0.117 176.718 176.600 0.002 0.000 0.977 124 E CA 0.509 56.905 56.400 -0.006 0.000 0.820 124 E CB 0.619 30.312 29.700 -0.012 0.000 0.770 124 E HN 0.014 nan 8.360 nan 0.000 0.462 125 V N 2.340 122.257 119.914 0.005 0.000 2.409 125 V HA 0.122 4.248 4.120 0.009 0.000 0.291 125 V C -0.359 175.746 176.094 0.019 0.000 1.020 125 V CA -0.898 61.410 62.300 0.013 0.000 0.848 125 V CB 1.616 33.451 31.823 0.021 0.000 0.990 125 V HN -0.079 nan 8.190 nan 0.000 0.430 126 D N 4.793 125.202 120.400 0.015 0.000 2.688 126 D HA 0.278 4.924 4.640 0.009 0.000 0.228 126 D C -0.415 175.898 176.300 0.022 0.000 1.116 126 D CA 0.403 54.413 54.000 0.017 0.000 1.023 126 D CB -0.093 40.712 40.800 0.009 0.000 1.100 126 D HN 0.554 nan 8.370 nan 0.000 0.487 127 I N 0.812 121.404 120.570 0.038 0.000 2.686 127 I HA 0.436 4.612 4.170 0.009 0.000 0.295 127 I C -2.599 173.568 176.117 0.084 0.000 1.114 127 I CA -2.971 58.360 61.300 0.053 0.000 1.038 127 I CB 2.398 40.431 38.000 0.055 0.000 1.238 127 I HN -0.083 nan 8.210 nan 0.000 0.420 128 P HA 0.238 nan 4.420 nan 0.000 0.264 128 P C -1.120 176.311 177.300 0.219 0.000 1.193 128 P CA 0.461 63.666 63.100 0.174 0.000 0.763 128 P CB 0.308 32.129 31.700 0.201 0.000 0.810 129 I N 4.275 124.955 120.570 0.183 0.000 2.474 129 I HA 0.397 4.573 4.170 0.009 0.000 0.294 129 I C 0.073 176.261 176.117 0.118 0.000 1.005 129 I CA -0.710 60.679 61.300 0.149 0.000 1.113 129 I CB 1.572 39.667 38.000 0.159 0.000 1.289 129 I HN 0.100 nan 8.210 nan 0.000 0.436 130 I N 6.651 127.249 120.570 0.047 0.000 2.362 130 I HA 0.392 4.567 4.170 0.009 0.000 0.289 130 I C -0.049 176.118 176.117 0.085 0.000 0.994 130 I CA -0.572 60.718 61.300 -0.017 0.000 1.158 130 I CB 1.442 39.321 38.000 -0.201 0.000 1.315 130 I HN 0.370 nan 8.210 nan 0.000 0.451 131 I N 5.920 126.541 120.570 0.085 0.000 2.634 131 I HA -0.007 4.169 4.170 0.009 0.000 0.284 131 I C -0.658 175.592 176.117 0.222 0.000 1.124 131 I CA 0.026 61.382 61.300 0.093 0.000 1.417 131 I CB 0.461 38.373 38.000 -0.147 0.000 1.396 131 I HN 0.464 nan 8.210 nan 0.000 0.571 132 Y N 6.659 127.048 120.300 0.148 0.000 2.376 132 Y HA 0.381 4.940 4.550 0.015 0.000 0.326 132 Y C -0.686 175.300 175.900 0.142 0.000 0.970 132 Y CA -1.839 56.337 58.100 0.125 0.000 1.248 132 Y CB 0.834 39.376 38.460 0.137 0.000 1.117 132 Y HN 0.526 nan 8.280 nan 0.000 0.476 133 N N 6.206 125.039 118.700 0.222 0.000 2.437 133 N HA 0.427 5.172 4.740 0.009 0.000 0.259 133 N C -1.370 174.105 175.510 -0.058 0.000 0.983 133 N CA -0.242 52.829 53.050 0.036 0.000 0.937 133 N CB 0.622 39.157 38.487 0.079 0.000 1.122 133 N HN 0.728 nan 8.380 nan 0.000 0.499 134 I N 5.310 125.767 120.570 -0.188 0.000 2.769 134 I HA 0.351 4.527 4.170 0.009 0.000 0.272 134 I C -2.194 173.875 176.117 -0.079 0.000 1.408 134 I CA -1.872 59.340 61.300 -0.148 0.000 0.925 134 I CB 1.522 39.343 38.000 -0.298 0.000 1.407 134 I HN 0.488 nan 8.210 nan 0.000 0.550 135 P HA -0.200 nan 4.420 nan 0.000 0.217 135 P C 1.652 178.954 177.300 0.004 0.000 1.148 135 P CA 1.802 64.900 63.100 -0.003 0.000 0.834 135 P CB 0.113 31.817 31.700 0.006 0.000 0.783 136 S N -1.600 114.101 115.700 0.001 0.000 2.469 136 S HA -0.082 4.394 4.470 0.009 0.000 0.238 136 S C 1.821 176.430 174.600 0.015 0.000 0.998 136 S CA 0.854 59.060 58.200 0.010 0.000 0.957 136 S CB -0.579 62.627 63.200 0.011 0.000 0.764 136 S HN 0.174 nan 8.310 nan 0.000 0.514 137 R N 0.211 120.714 120.500 0.005 0.000 2.243 137 R HA 0.119 4.464 4.340 0.009 0.000 0.193 137 R C 2.506 178.828 176.300 0.036 0.000 0.933 137 R CA 1.114 57.218 56.100 0.007 0.000 1.105 137 R CB -0.405 29.885 30.300 -0.017 0.000 1.169 137 R HN 0.637 nan 8.270 nan 0.000 0.599 138 T N -2.329 112.252 114.554 0.044 0.000 3.023 138 T HA -0.043 4.312 4.350 0.009 0.000 0.266 138 T C 1.240 176.001 174.700 0.102 0.000 1.093 138 T CA 0.573 62.745 62.100 0.120 0.000 1.129 138 T CB -0.264 68.654 68.868 0.084 0.000 0.899 138 T HN 0.304 nan 8.240 nan 0.000 0.491 139 C N 0.645 119.979 119.300 0.057 0.000 4.456 139 C HA -0.010 4.456 4.460 0.009 0.000 0.288 139 C C 0.179 175.183 174.990 0.024 0.000 1.374 139 C CA 0.427 59.469 59.018 0.040 0.000 1.956 139 C CB -2.668 25.102 27.740 0.051 0.000 1.255 139 C HN 0.777 nan 8.230 nan 0.000 0.788 140 V N -0.571 119.358 119.914 0.025 0.000 3.225 140 V HA 0.743 4.869 4.120 0.009 0.000 0.293 140 V C -1.160 174.949 176.094 0.025 0.000 1.405 140 V CA -0.152 62.159 62.300 0.018 0.000 1.038 140 V CB 2.238 34.069 31.823 0.014 0.000 1.123 140 V HN 0.378 nan 8.190 nan 0.000 0.447 141 E N 3.342 123.559 120.200 0.027 0.000 2.272 141 E HA 0.511 4.867 4.350 0.009 0.000 0.269 141 E C -1.368 175.259 176.600 0.045 0.000 0.877 141 E CA -0.748 55.672 56.400 0.033 0.000 0.755 141 E CB 2.152 31.865 29.700 0.023 0.000 1.192 141 E HN 0.783 nan 8.360 nan 0.000 0.422 142 I N 4.243 124.846 120.570 0.056 0.000 2.396 142 I HA 0.137 4.313 4.170 0.009 0.000 0.289 142 I C 0.162 176.300 176.117 0.035 0.000 1.056 142 I CA -0.092 61.245 61.300 0.062 0.000 1.365 142 I CB 0.609 38.643 38.000 0.056 0.000 1.407 142 I HN 0.656 nan 8.210 nan 0.000 0.509 143 S N 5.597 121.318 115.700 0.035 0.000 2.584 143 S HA 0.096 4.572 4.470 0.009 0.000 0.270 143 S C 1.130 175.737 174.600 0.012 0.000 1.346 143 S CA -0.750 57.462 58.200 0.019 0.000 1.018 143 S CB 1.652 64.862 63.200 0.017 0.000 0.899 143 S HN 0.539 nan 8.310 nan 0.000 0.542 144 V N 1.395 121.308 119.914 -0.002 0.000 2.515 144 V HA -0.119 4.007 4.120 0.009 0.000 0.250 144 V C 2.194 178.297 176.094 0.015 0.000 1.058 144 V CA 2.012 64.304 62.300 -0.012 0.000 1.064 144 V CB -1.078 30.725 31.823 -0.034 0.000 0.675 144 V HN 0.837 nan 8.190 nan 0.000 0.461 145 D N 0.267 120.673 120.400 0.010 0.000 2.104 145 D HA -0.151 4.495 4.640 0.009 0.000 0.194 145 D C 2.325 178.682 176.300 0.095 0.000 0.994 145 D CA 2.025 56.049 54.000 0.040 0.000 0.830 145 D CB -0.415 40.389 40.800 0.006 0.000 0.959 145 D HN 0.388 nan 8.370 nan 0.000 0.452 146 T N 0.638 115.229 114.554 0.062 0.000 2.746 146 T HA -0.105 4.250 4.350 0.009 0.000 0.267 146 T C 2.149 176.898 174.700 0.081 0.000 1.039 146 T CA 0.972 63.122 62.100 0.083 0.000 1.142 146 T CB -0.157 68.772 68.868 0.103 0.000 0.866 146 T HN 0.147 nan 8.240 nan 0.000 0.444 147 M N 0.108 119.724 119.600 0.026 0.000 2.117 147 M HA -0.025 4.461 4.480 0.009 0.000 0.262 147 M C 2.078 178.341 176.300 -0.062 0.000 1.065 147 M CA 1.608 56.876 55.300 -0.055 0.000 1.114 147 M CB -0.517 32.015 32.600 -0.112 0.000 1.361 147 M HN 0.211 nan 8.290 nan 0.000 0.408 148 F N 1.321 121.182 119.950 -0.148 0.000 2.095 148 F HA -0.233 4.298 4.527 0.007 0.000 0.298 148 F C 2.429 178.188 175.800 -0.069 0.000 1.104 148 F CA 1.881 59.797 58.000 -0.140 0.000 1.232 148 F CB -0.330 38.604 39.000 -0.109 0.000 0.987 148 F HN -0.035 nan 8.300 nan 0.000 0.475 149 K N 0.277 120.653 120.400 -0.040 0.000 2.057 149 K HA -0.167 4.158 4.320 0.009 0.000 0.207 149 K C 2.176 178.773 176.600 -0.005 0.000 1.049 149 K CA 1.726 57.955 56.287 -0.097 0.000 0.931 149 K CB -0.326 32.142 32.500 -0.052 0.000 0.714 149 K HN 0.403 nan 8.250 nan 0.000 0.440 150 L N 0.227 121.499 121.223 0.081 0.000 2.027 150 L HA -0.127 4.219 4.340 0.009 0.000 0.206 150 L C 2.568 179.447 176.870 0.014 0.000 1.074 150 L CA 1.257 56.166 54.840 0.114 0.000 0.745 150 L CB -0.444 41.672 42.059 0.095 0.000 0.898 150 L HN 0.269 nan 8.230 nan 0.000 0.433 151 A N -1.140 121.638 122.820 -0.071 0.000 2.015 151 A HA -0.144 4.182 4.320 0.009 0.000 0.219 151 A C 2.444 179.965 177.584 -0.105 0.000 1.163 151 A CA 1.831 53.839 52.037 -0.050 0.000 0.646 151 A CB -0.381 18.530 19.000 -0.150 0.000 0.806 151 A HN 0.381 nan 8.150 nan 0.000 0.448 152 S N -1.009 114.544 115.700 -0.246 0.000 2.395 152 S HA 0.073 4.548 4.470 0.009 0.000 0.225 152 S C 2.204 176.734 174.600 -0.118 0.000 1.027 152 S CA 1.332 59.372 58.200 -0.268 0.000 0.965 152 S CB -0.168 62.715 63.200 -0.529 0.000 0.812 152 S HN 0.858 nan 8.310 nan 0.000 0.482 153 E N -0.316 119.851 120.200 -0.055 0.000 2.170 153 E HA 0.049 4.405 4.350 0.009 0.000 0.191 153 E C 0.713 177.325 176.600 0.020 0.000 0.981 153 E CA 0.802 57.209 56.400 0.012 0.000 0.830 153 E CB -0.471 29.286 29.700 0.095 0.000 0.775 153 E HN 0.563 nan 8.360 nan 0.000 0.470 154 C N 1.524 120.838 119.300 0.024 0.000 2.291 154 C HA 0.409 4.875 4.460 0.009 0.000 0.322 154 C C 1.318 176.333 174.990 0.041 0.000 1.205 154 C CA -0.780 58.257 59.018 0.033 0.000 1.495 154 C CB 0.313 28.079 27.740 0.044 0.000 2.127 154 C HN 0.603 nan 8.230 nan 0.000 0.452 155 E N 1.294 121.513 120.200 0.032 0.000 2.333 155 E HA -0.207 4.149 4.350 0.009 0.000 0.198 155 E C 1.612 178.242 176.600 0.050 0.000 1.007 155 E CA 0.689 57.111 56.400 0.036 0.000 0.845 155 E CB 0.065 29.778 29.700 0.022 0.000 0.766 155 E HN 0.644 nan 8.360 nan 0.000 0.507 156 N N 1.088 119.819 118.700 0.052 0.000 2.309 156 N HA -0.072 4.674 4.740 0.009 0.000 0.182 156 N C 0.315 175.881 175.510 0.094 0.000 1.018 156 N CA 0.551 53.638 53.050 0.062 0.000 0.876 156 N CB 0.160 38.679 38.487 0.054 0.000 0.972 156 N HN 0.090 nan 8.380 nan 0.000 0.434 157 I N 1.602 122.240 120.570 0.114 0.000 2.291 157 I HA 0.027 4.202 4.170 0.009 0.000 0.292 157 I C 1.075 177.318 176.117 0.209 0.000 1.064 157 I CA -0.388 61.008 61.300 0.160 0.000 1.269 157 I CB 1.225 39.320 38.000 0.159 0.000 1.418 157 I HN -0.104 nan 8.210 nan 0.000 0.485 158 V N 2.912 122.900 119.914 0.123 0.000 3.605 158 V HA 0.665 4.790 4.120 0.009 0.000 0.284 158 V C 0.568 176.365 176.094 -0.495 0.000 1.386 158 V CA 0.338 62.633 62.300 -0.009 0.000 1.053 158 V CB 0.066 31.895 31.823 0.011 0.000 0.857 158 V HN 0.661 nan 8.190 nan 0.000 0.436 159 A N -0.404 122.084 122.820 -0.554 0.000 2.564 159 A HA 0.846 5.172 4.320 0.009 0.000 0.291 159 A C -0.795 176.568 177.584 -0.368 0.000 1.102 159 A CA 0.122 51.611 52.037 -0.914 0.000 0.660 159 A CB 1.374 20.169 19.000 -0.341 0.000 1.283 159 A HN 0.686 nan 8.150 nan 0.000 0.430 160 S N -0.328 115.256 115.700 -0.195 0.000 2.572 160 S HA 0.534 5.010 4.470 0.009 0.000 0.274 160 S C -1.171 173.462 174.600 0.055 0.000 1.150 160 S CA -0.508 57.743 58.200 0.085 0.000 0.944 160 S CB 1.177 64.559 63.200 0.302 0.000 1.071 160 S HN 0.816 nan 8.310 nan 0.000 0.479 161 K N 3.399 123.845 120.400 0.077 0.000 2.267 161 K HA 0.269 4.595 4.320 0.009 0.000 0.282 161 K C -0.814 175.900 176.600 0.190 0.000 1.078 161 K CA -0.343 55.979 56.287 0.057 0.000 0.903 161 K CB 0.420 32.866 32.500 -0.090 0.000 1.111 161 K HN 0.523 nan 8.250 nan 0.000 0.475 162 E N 2.785 123.065 120.200 0.132 0.000 2.055 162 E HA 0.122 4.478 4.350 0.009 0.000 0.274 162 E C -0.984 175.687 176.600 0.119 0.000 0.949 162 E CA -0.279 56.202 56.400 0.135 0.000 0.775 162 E CB 1.687 31.447 29.700 0.099 0.000 1.097 162 E HN 0.409 nan 8.360 nan 0.000 0.404 163 S N 2.293 118.087 115.700 0.157 0.000 3.158 163 S HA 0.244 4.719 4.470 0.009 0.000 0.215 163 S C 0.063 174.695 174.600 0.054 0.000 1.359 163 S CA -0.302 57.965 58.200 0.112 0.000 0.974 163 S CB 0.429 63.742 63.200 0.188 0.000 1.336 163 S HN 0.402 nan 8.310 nan 0.000 0.488 164 T N 2.076 116.650 114.554 0.033 0.000 2.933 164 T HA 0.495 4.851 4.350 0.009 0.000 0.305 164 T C -2.494 172.210 174.700 0.007 0.000 1.092 164 T CA -1.722 60.389 62.100 0.019 0.000 1.008 164 T CB 1.835 70.719 68.868 0.028 0.000 1.102 164 T HN 0.113 nan 8.240 nan 0.000 0.469 165 P HA 0.170 nan 4.420 nan 0.000 0.255 165 P C 0.003 177.306 177.300 0.005 0.000 1.248 165 P CA -0.111 62.989 63.100 -0.001 0.000 0.807 165 P CB 0.080 31.778 31.700 -0.003 0.000 1.150 166 N N 1.268 119.973 118.700 0.008 0.000 2.482 166 N HA 0.111 4.857 4.740 0.009 0.000 0.242 166 N C 1.197 176.712 175.510 0.008 0.000 1.100 166 N CA -0.095 52.959 53.050 0.007 0.000 0.946 166 N CB 0.235 38.727 38.487 0.008 0.000 1.227 166 N HN -0.202 nan 8.380 nan 0.000 0.508 167 M N 0.666 120.269 119.600 0.004 0.000 2.279 167 M HA -0.125 4.361 4.480 0.009 0.000 0.264 167 M C 1.159 177.460 176.300 0.002 0.000 1.062 167 M CA 0.975 56.276 55.300 0.002 0.000 1.099 167 M CB -0.512 32.084 32.600 -0.006 0.000 1.394 167 M HN 0.499 nan 8.290 nan 0.000 0.426 168 D N 0.120 120.519 120.400 -0.001 0.000 2.178 168 D HA -0.172 4.474 4.640 0.009 0.000 0.201 168 D C 2.123 178.422 176.300 -0.001 0.000 0.980 168 D CA 0.919 54.917 54.000 -0.004 0.000 0.842 168 D CB -0.007 40.790 40.800 -0.006 0.000 0.948 168 D HN 0.386 nan 8.370 nan 0.000 0.472 169 R N 0.377 120.880 120.500 0.005 0.000 2.092 169 R HA -0.111 4.235 4.340 0.009 0.000 0.231 169 R C 2.244 178.556 176.300 0.019 0.000 1.119 169 R CA 0.691 56.797 56.100 0.009 0.000 0.970 169 R CB -0.048 30.261 30.300 0.016 0.000 0.864 169 R HN 0.077 nan 8.270 nan 0.000 0.440 170 I N 0.872 121.457 120.570 0.025 0.000 2.179 170 I HA -0.205 3.971 4.170 0.009 0.000 0.242 170 I C 2.225 178.362 176.117 0.032 0.000 1.088 170 I CA 1.266 62.590 61.300 0.039 0.000 1.357 170 I CB -1.317 36.705 38.000 0.035 0.000 1.051 170 I HN 0.155 nan 8.210 nan 0.000 0.409 171 S N 0.377 116.086 115.700 0.015 0.000 2.359 171 S HA -0.236 4.240 4.470 0.009 0.000 0.224 171 S C 1.950 176.552 174.600 0.003 0.000 1.035 171 S CA 1.624 59.828 58.200 0.007 0.000 1.018 171 S CB -0.180 63.017 63.200 -0.004 0.000 0.876 171 S HN 0.401 nan 8.310 nan 0.000 0.448 172 E N 1.179 121.375 120.200 -0.005 0.000 2.051 172 E HA -0.081 4.274 4.350 0.009 0.000 0.192 172 E C 1.821 178.409 176.600 -0.021 0.000 0.991 172 E CA 1.131 57.518 56.400 -0.022 0.000 0.799 172 E CB -0.324 29.358 29.700 -0.028 0.000 0.748 172 E HN 0.537 nan 8.360 nan 0.000 0.449 173 I N -0.616 119.955 120.570 0.002 0.000 2.142 173 I HA -0.260 3.916 4.170 0.009 0.000 0.240 173 I C 2.233 178.371 176.117 0.036 0.000 1.078 173 I CA 0.799 62.101 61.300 0.004 0.000 1.343 173 I CB -0.349 37.685 38.000 0.056 0.000 1.046 173 I HN 0.023 nan 8.210 nan 0.000 0.405 174 V N 1.143 121.097 119.914 0.068 0.000 2.287 174 V HA -0.342 3.784 4.120 0.009 0.000 0.248 174 V C 2.554 178.681 176.094 0.055 0.000 1.053 174 V CA 2.182 64.534 62.300 0.085 0.000 1.027 174 V CB -0.723 31.142 31.823 0.071 0.000 0.646 174 V HN 0.433 nan 8.190 nan 0.000 0.447 175 K N -0.171 120.243 120.400 0.023 0.000 2.025 175 K HA -0.153 4.173 4.320 0.009 0.000 0.207 175 K C 2.401 178.998 176.600 -0.005 0.000 1.049 175 K CA 1.427 57.717 56.287 0.006 0.000 0.933 175 K CB -0.070 32.421 32.500 -0.014 0.000 0.714 175 K HN 0.362 nan 8.250 nan 0.000 0.438 176 R N -0.135 120.346 120.500 -0.031 0.000 2.075 176 R HA -0.008 4.337 4.340 0.009 0.000 0.226 176 R C 2.161 178.504 176.300 0.071 0.000 1.114 176 R CA 0.758 56.821 56.100 -0.062 0.000 0.972 176 R CB -0.139 30.055 30.300 -0.177 0.000 0.869 176 R HN 0.104 nan 8.270 nan 0.000 0.437 177 L N -0.045 121.209 121.223 0.052 0.000 2.395 177 L HA 0.145 4.491 4.340 0.009 0.000 0.218 177 L C 1.004 177.932 176.870 0.097 0.000 1.130 177 L CA 1.059 55.921 54.840 0.037 0.000 0.826 177 L CB -0.501 41.355 42.059 -0.339 0.000 0.941 177 L HN 0.400 nan 8.230 nan 0.000 0.451 178 G N -0.413 108.452 108.800 0.108 0.000 2.829 178 G HA2 -0.267 3.699 3.960 0.009 0.000 0.628 178 G HA3 -0.267 3.699 3.960 0.009 0.000 0.628 178 G C 0.610 175.598 174.900 0.145 0.000 1.412 178 G CA 0.027 45.195 45.100 0.115 0.000 0.864 178 G HN 0.289 nan 8.290 nan 0.000 0.544 179 E N 0.015 120.281 120.200 0.109 0.000 2.219 179 E HA -0.168 4.188 4.350 0.009 0.000 0.198 179 E C 2.698 179.360 176.600 0.104 0.000 0.998 179 E CA 1.687 58.146 56.400 0.098 0.000 0.818 179 E CB -0.158 29.581 29.700 0.066 0.000 0.741 179 E HN 0.764 nan 8.360 nan 0.000 0.477 180 S N 0.015 115.786 115.700 0.118 0.000 2.522 180 S HA -0.047 4.429 4.470 0.009 0.000 0.227 180 S C 0.407 175.097 174.600 0.150 0.000 0.986 180 S CA -0.165 58.096 58.200 0.103 0.000 0.929 180 S CB -0.124 63.129 63.200 0.088 0.000 0.769 180 S HN 0.142 nan 8.310 nan 0.000 0.529 181 F N 2.353 122.325 119.950 0.037 0.000 2.397 181 F HA 0.633 5.175 4.527 0.024 0.000 0.331 181 F C 0.086 175.918 175.800 0.053 0.000 1.090 181 F CA -0.777 57.251 58.000 0.046 0.000 1.065 181 F CB 1.853 40.883 39.000 0.050 0.000 1.184 181 F HN 0.049 nan 8.300 nan 0.000 0.499 182 S N 4.539 119.930 115.700 -0.515 0.000 2.519 182 S HA 0.686 5.161 4.470 0.009 0.000 0.309 182 S C -1.526 172.916 174.600 -0.264 0.000 1.100 182 S CA -0.614 57.439 58.200 -0.245 0.000 1.059 182 S CB 0.949 64.061 63.200 -0.147 0.000 1.008 182 S HN 0.455 nan 8.310 nan 0.000 0.478 183 V N 6.570 126.480 119.914 -0.008 0.000 2.407 183 V HA 0.492 4.617 4.120 0.009 0.000 0.278 183 V C -0.280 175.826 176.094 0.021 0.000 1.037 183 V CA -0.515 61.819 62.300 0.056 0.000 0.900 183 V CB 1.085 32.990 31.823 0.136 0.000 0.983 183 V HN 0.809 nan 8.190 nan 0.000 0.459 184 L N 3.674 124.900 121.223 0.005 0.000 2.341 184 L HA 0.489 4.835 4.340 0.009 0.000 0.278 184 L C 0.452 177.326 176.870 0.006 0.000 1.005 184 L CA -0.324 54.512 54.840 -0.007 0.000 0.818 184 L CB 2.064 44.093 42.059 -0.049 0.000 1.259 184 L HN 0.659 nan 8.230 nan 0.000 0.418 185 S N 1.352 117.054 115.700 0.004 0.000 2.549 185 S HA 0.212 4.688 4.470 0.009 0.000 0.283 185 S C 0.954 175.547 174.600 -0.012 0.000 1.320 185 S CA 0.019 58.220 58.200 0.002 0.000 1.058 185 S CB 0.849 64.044 63.200 -0.008 0.000 0.882 185 S HN 0.810 nan 8.310 nan 0.000 0.498 186 G N 3.052 111.859 108.800 0.012 0.000 3.502 186 G HA2 0.280 4.246 3.960 0.009 0.000 0.267 186 G HA3 0.280 4.246 3.960 0.009 0.000 0.267 186 G C -0.538 174.366 174.900 0.006 0.000 1.090 186 G CA -0.336 44.781 45.100 0.029 0.000 0.795 186 G HN 0.697 nan 8.290 nan 0.000 0.535 187 D N -0.137 120.231 120.400 -0.053 0.000 2.764 187 D HA 0.098 4.744 4.640 0.009 0.000 0.227 187 D C -0.216 175.963 176.300 -0.203 0.000 1.347 187 D CA -0.497 53.423 54.000 -0.134 0.000 0.953 187 D CB 2.001 42.711 40.800 -0.150 0.000 1.476 187 D HN -0.149 nan 8.370 nan 0.000 0.585 188 D N 0.625 120.831 120.400 -0.323 0.000 2.133 188 D HA -0.129 4.517 4.640 0.009 0.000 0.195 188 D C 1.496 177.358 176.300 -0.731 0.000 0.997 188 D CA 1.321 54.909 54.000 -0.687 0.000 0.840 188 D CB 0.330 40.434 40.800 -1.161 0.000 0.947 188 D HN 0.191 nan 8.370 nan 0.000 0.452 189 S N 0.016 115.452 115.700 -0.439 0.000 2.474 189 S HA -0.020 4.455 4.470 0.009 0.000 0.235 189 S C 1.882 176.569 174.600 0.145 0.000 0.997 189 S CA 0.373 58.593 58.200 0.033 0.000 0.949 189 S CB 0.103 63.366 63.200 0.106 0.000 0.766 189 S HN 0.271 nan 8.310 nan 0.000 0.517 190 L N 0.295 121.516 121.223 -0.004 0.000 2.693 190 L HA 0.142 4.488 4.340 0.009 0.000 0.235 190 L C 1.937 178.812 176.870 0.008 0.000 1.127 190 L CA 0.138 54.986 54.840 0.013 0.000 0.914 190 L CB -0.453 41.599 42.059 -0.012 0.000 1.193 190 L HN 0.149 nan 8.230 nan 0.000 0.502 191 T N 1.021 115.578 114.554 0.005 0.000 2.684 191 T HA -0.252 4.104 4.350 0.009 0.000 0.267 191 T C 1.895 176.638 174.700 0.072 0.000 1.036 191 T CA 1.694 63.812 62.100 0.030 0.000 1.148 191 T CB -0.138 68.746 68.868 0.027 0.000 0.863 191 T HN 0.269 nan 8.240 nan 0.000 0.436 192 L N 2.021 123.288 121.223 0.073 0.000 1.970 192 L HA -0.069 4.277 4.340 0.009 0.000 0.212 192 L C -0.455 176.455 176.870 0.067 0.000 1.071 192 L CA 1.596 56.493 54.840 0.095 0.000 0.751 192 L CB -1.061 40.943 42.059 -0.092 0.000 0.889 192 L HN 0.185 nan 8.230 nan 0.000 0.432 193 P HA -0.206 nan 4.420 nan 0.000 0.217 193 P C 1.805 179.088 177.300 -0.029 0.000 1.150 193 P CA 1.808 64.868 63.100 -0.066 0.000 0.832 193 P CB -0.119 31.544 31.700 -0.063 0.000 0.787 194 M N -1.506 118.100 119.600 0.010 0.000 2.175 194 M HA -0.060 4.426 4.480 0.009 0.000 0.264 194 M C 2.435 178.768 176.300 0.054 0.000 1.063 194 M CA 1.759 57.075 55.300 0.026 0.000 1.119 194 M CB -0.582 32.037 32.600 0.031 0.000 1.377 194 M HN -0.092 nan 8.290 nan 0.000 0.415 195 M N -0.586 119.075 119.600 0.102 0.000 2.319 195 M HA -0.068 4.417 4.480 0.009 0.000 0.265 195 M C 2.290 178.718 176.300 0.215 0.000 1.068 195 M CA 1.145 56.546 55.300 0.169 0.000 1.118 195 M CB -0.417 32.309 32.600 0.209 0.000 1.395 195 M HN 0.298 nan 8.290 nan 0.000 0.435 196 A N 0.248 123.117 122.820 0.082 0.000 2.019 196 A HA -0.073 4.253 4.320 0.009 0.000 0.219 196 A C 1.954 179.472 177.584 -0.110 0.000 1.164 196 A CA 1.194 53.075 52.037 -0.261 0.000 0.644 196 A CB -0.644 17.962 19.000 -0.656 0.000 0.805 196 A HN 0.481 nan 8.150 nan 0.000 0.449 197 L N -2.008 119.192 121.223 -0.038 0.000 2.567 197 L HA 0.243 4.589 4.340 0.009 0.000 0.225 197 L C 1.591 178.478 176.870 0.028 0.000 1.119 197 L CA 0.651 55.483 54.840 -0.013 0.000 0.871 197 L CB 0.280 42.333 42.059 -0.010 0.000 1.036 197 L HN 0.567 nan 8.230 nan 0.000 0.459 198 G N -0.812 108.023 108.800 0.058 0.000 2.227 198 G HA2 -0.145 3.820 3.960 0.009 0.000 0.168 198 G HA3 -0.145 3.820 3.960 0.009 0.000 0.168 198 G C 0.362 175.309 174.900 0.078 0.000 1.006 198 G CA -0.224 44.919 45.100 0.072 0.000 0.684 198 G HN 0.348 nan 8.290 nan 0.000 0.489 199 A N 0.235 123.101 122.820 0.077 0.000 2.466 199 A HA 0.627 4.952 4.320 0.009 0.000 0.238 199 A C 1.081 178.704 177.584 0.065 0.000 1.074 199 A CA 1.042 53.120 52.037 0.069 0.000 0.774 199 A CB 0.278 19.315 19.000 0.062 0.000 1.015 199 A HN 0.353 nan 8.150 nan 0.000 0.498 200 K N 0.665 121.093 120.400 0.047 0.000 2.358 200 K HA 0.364 4.690 4.320 0.009 0.000 0.197 200 K C 0.680 177.299 176.600 0.031 0.000 1.025 200 K CA 0.581 56.891 56.287 0.038 0.000 1.104 200 K CB 0.454 32.971 32.500 0.028 0.000 0.855 200 K HN 0.993 nan 8.250 nan 0.000 0.531 201 G N 0.095 108.913 108.800 0.029 0.000 2.344 201 G HA2 0.228 4.194 3.960 0.009 0.000 0.282 201 G HA3 0.228 4.194 3.960 0.009 0.000 0.282 201 G C -2.057 172.848 174.900 0.008 0.000 1.281 201 G CA -0.472 44.640 45.100 0.020 0.000 0.877 201 G HN -0.058 nan 8.290 nan 0.000 0.494 202 V N -0.160 119.751 119.914 -0.006 0.000 2.932 202 V HA 0.717 4.843 4.120 0.009 0.000 0.307 202 V C -1.133 174.931 176.094 -0.049 0.000 1.147 202 V CA -0.918 61.367 62.300 -0.026 0.000 0.951 202 V CB 1.838 33.645 31.823 -0.026 0.000 1.031 202 V HN 0.780 nan 8.190 nan 0.000 0.426 203 I N 5.457 125.982 120.570 -0.075 0.000 2.347 203 I HA 0.359 4.535 4.170 0.009 0.000 0.283 203 I C 0.405 176.475 176.117 -0.079 0.000 1.058 203 I CA 0.093 61.328 61.300 -0.107 0.000 1.202 203 I CB 1.372 39.266 38.000 -0.177 0.000 1.386 203 I HN 0.672 nan 8.210 nan 0.000 0.475 204 S N 4.127 119.795 115.700 -0.054 0.000 2.616 204 S HA 0.414 4.890 4.470 0.009 0.000 0.277 204 S C 0.790 175.392 174.600 0.004 0.000 1.234 204 S CA -0.541 57.644 58.200 -0.024 0.000 1.028 204 S CB 1.863 65.058 63.200 -0.009 0.000 0.988 204 S HN 0.352 nan 8.310 nan 0.000 0.522 205 V N 3.550 123.492 119.914 0.046 0.000 2.672 205 V HA 0.160 4.285 4.120 0.009 0.000 0.242 205 V C 2.591 178.725 176.094 0.066 0.000 1.059 205 V CA 1.334 63.664 62.300 0.051 0.000 1.081 205 V CB -0.980 30.888 31.823 0.074 0.000 0.752 205 V HN 0.968 nan 8.190 nan 0.000 0.472 206 A N 0.411 123.296 122.820 0.108 0.000 2.024 206 A HA -0.244 4.082 4.320 0.009 0.000 0.220 206 A C 1.938 179.614 177.584 0.154 0.000 1.164 206 A CA 1.897 54.035 52.037 0.169 0.000 0.643 206 A CB -0.713 18.502 19.000 0.360 0.000 0.806 206 A HN 0.547 nan 8.150 nan 0.000 0.451 207 N N 0.832 119.615 118.700 0.138 0.000 2.272 207 N HA -0.133 4.613 4.740 0.009 0.000 0.185 207 N C 1.381 177.060 175.510 0.283 0.000 1.014 207 N CA 0.997 54.147 53.050 0.167 0.000 0.870 207 N CB -0.491 38.060 38.487 0.108 0.000 0.975 207 N HN 0.525 nan 8.380 nan 0.000 0.433 208 N N 0.105 118.949 118.700 0.239 0.000 2.289 208 N HA -0.111 4.635 4.740 0.009 0.000 0.184 208 N C 1.567 177.248 175.510 0.285 0.000 1.016 208 N CA 1.475 54.705 53.050 0.299 0.000 0.872 208 N CB 0.336 38.907 38.487 0.140 0.000 0.973 208 N HN 0.309 nan 8.380 nan 0.000 0.433 209 V N -3.711 116.320 119.914 0.195 0.000 3.572 209 V HA 0.355 4.481 4.120 0.009 0.000 0.260 209 V C 0.933 177.121 176.094 0.156 0.000 1.324 209 V CA 0.227 62.615 62.300 0.147 0.000 1.068 209 V CB 0.396 32.248 31.823 0.048 0.000 0.837 209 V HN -0.027 nan 8.190 nan 0.000 0.450 210 M N 1.036 120.707 119.600 0.118 0.000 2.952 210 M HA 0.406 4.892 4.480 0.009 0.000 0.259 210 M C -2.256 174.083 176.300 0.065 0.000 1.306 210 M CA -1.246 54.094 55.300 0.068 0.000 0.626 210 M CB 1.861 34.450 32.600 -0.018 0.000 1.423 210 M HN 0.060 nan 8.290 nan 0.000 0.459 211 P HA -0.137 nan 4.420 nan 0.000 0.215 211 P C 1.088 178.373 177.300 -0.024 0.000 1.157 211 P CA 1.614 64.705 63.100 -0.016 0.000 0.874 211 P CB 0.100 31.654 31.700 -0.243 0.000 0.790 212 R N -0.344 120.123 120.500 -0.054 0.000 2.073 212 R HA -0.159 4.187 4.340 0.009 0.000 0.234 212 R C 2.254 178.557 176.300 0.005 0.000 1.134 212 R CA 1.502 57.581 56.100 -0.035 0.000 0.952 212 R CB -0.808 29.468 30.300 -0.041 0.000 0.850 212 R HN 0.216 nan 8.270 nan 0.000 0.433 213 E N 0.329 120.547 120.200 0.030 0.000 2.051 213 E HA -0.132 4.224 4.350 0.009 0.000 0.192 213 E C 2.076 178.725 176.600 0.083 0.000 0.991 213 E CA 1.106 57.541 56.400 0.059 0.000 0.799 213 E CB -0.341 29.416 29.700 0.095 0.000 0.748 213 E HN 0.046 nan 8.360 nan 0.000 0.449 214 V N 1.143 121.119 119.914 0.103 0.000 2.343 214 V HA -0.283 3.843 4.120 0.009 0.000 0.247 214 V C 2.240 178.387 176.094 0.088 0.000 1.051 214 V CA 1.888 64.272 62.300 0.140 0.000 1.036 214 V CB -0.497 31.417 31.823 0.151 0.000 0.654 214 V HN 0.179 nan 8.190 nan 0.000 0.451 215 K N 0.912 121.342 120.400 0.051 0.000 2.063 215 K HA -0.218 4.108 4.320 0.009 0.000 0.208 215 K C 1.975 178.585 176.600 0.018 0.000 1.048 215 K CA 1.901 58.203 56.287 0.025 0.000 0.928 215 K CB -0.428 32.074 32.500 0.003 0.000 0.713 215 K HN 0.598 nan 8.250 nan 0.000 0.442 216 E N 0.251 120.462 120.200 0.018 0.000 2.110 216 E HA -0.170 4.186 4.350 0.009 0.000 0.193 216 E C 1.845 178.452 176.600 0.012 0.000 0.988 216 E CA 0.985 57.388 56.400 0.006 0.000 0.804 216 E CB -0.258 29.443 29.700 0.002 0.000 0.745 216 E HN 0.236 nan 8.360 nan 0.000 0.458 217 L N 1.487 122.740 121.223 0.050 0.000 2.017 217 L HA -0.186 4.160 4.340 0.009 0.000 0.208 217 L C 2.084 178.966 176.870 0.019 0.000 1.073 217 L CA 1.620 56.499 54.840 0.065 0.000 0.745 217 L CB -0.570 41.582 42.059 0.155 0.000 0.894 217 L HN 0.134 nan 8.230 nan 0.000 0.432 218 I N 0.268 120.855 120.570 0.028 0.000 2.179 218 I HA -0.272 3.904 4.170 0.009 0.000 0.242 218 I C 2.817 178.914 176.117 -0.033 0.000 1.088 218 I CA 1.268 62.571 61.300 0.005 0.000 1.357 218 I CB -1.135 36.875 38.000 0.017 0.000 1.051 218 I HN 0.344 nan 8.210 nan 0.000 0.409 219 R N 0.459 120.940 120.500 -0.032 0.000 2.096 219 R HA -0.097 4.249 4.340 0.009 0.000 0.235 219 R C 2.387 178.635 176.300 -0.086 0.000 1.127 219 R CA 1.430 57.502 56.100 -0.047 0.000 0.968 219 R CB -0.294 29.986 30.300 -0.034 0.000 0.861 219 R HN 0.374 nan 8.270 nan 0.000 0.440 220 A N 1.068 123.827 122.820 -0.103 0.000 1.902 220 A HA -0.145 4.181 4.320 0.009 0.000 0.217 220 A C 2.335 179.728 177.584 -0.318 0.000 1.181 220 A CA 1.781 53.720 52.037 -0.164 0.000 0.623 220 A CB -0.636 18.282 19.000 -0.136 0.000 0.818 220 A HN 0.411 nan 8.150 nan 0.000 0.443 221 A N -0.366 122.242 122.820 -0.354 0.000 1.898 221 A HA -0.005 4.320 4.320 0.009 0.000 0.216 221 A C 2.147 179.552 177.584 -0.298 0.000 1.181 221 A CA 1.420 53.114 52.037 -0.572 0.000 0.620 221 A CB -0.606 18.239 19.000 -0.258 0.000 0.819 221 A HN 0.464 nan 8.150 nan 0.000 0.442 222 L N -0.726 120.415 121.223 -0.137 0.000 2.131 222 L HA -0.160 4.185 4.340 0.009 0.000 0.210 222 L C 3.003 179.836 176.870 -0.062 0.000 1.092 222 L CA 1.455 56.260 54.840 -0.058 0.000 0.759 222 L CB -0.578 41.461 42.059 -0.033 0.000 0.903 222 L HN 0.630 nan 8.230 nan 0.000 0.435 223 E N -0.229 119.909 120.200 -0.103 0.000 2.435 223 E HA 0.161 4.516 4.350 0.009 0.000 0.195 223 E C 1.708 178.263 176.600 -0.076 0.000 1.029 223 E CA 0.789 57.144 56.400 -0.076 0.000 0.865 223 E CB -0.332 29.322 29.700 -0.077 0.000 0.833 223 E HN 0.579 nan 8.360 nan 0.000 0.510 224 G N 0.567 109.277 108.800 -0.152 0.000 2.157 224 G HA2 -0.234 3.732 3.960 0.009 0.000 0.248 224 G HA3 -0.234 3.732 3.960 0.009 0.000 0.248 224 G C 0.250 175.089 174.900 -0.100 0.000 0.979 224 G CA 0.312 45.374 45.100 -0.063 0.000 0.650 224 G HN 0.515 nan 8.290 nan 0.000 0.529 225 D N 0.014 120.269 120.400 -0.241 0.000 2.522 225 D HA 0.474 5.120 4.640 0.009 0.000 0.218 225 D C 1.038 177.196 176.300 -0.236 0.000 1.149 225 D CA -0.891 53.025 54.000 -0.140 0.000 0.981 225 D CB -0.533 40.209 40.800 -0.098 0.000 1.041 225 D HN 0.130 nan 8.370 nan 0.000 0.518 226 F N 1.215 121.181 119.950 0.027 0.000 2.748 226 F HA 0.108 4.642 4.527 0.011 0.000 0.299 226 F C 2.440 178.268 175.800 0.047 0.000 1.154 226 F CA 0.118 58.137 58.000 0.031 0.000 1.446 226 F CB 0.026 39.038 39.000 0.020 0.000 1.112 226 F HN 0.296 nan 8.300 nan 0.000 0.584 227 R N 0.551 121.143 120.500 0.155 0.000 2.073 227 R HA -0.149 4.197 4.340 0.009 0.000 0.229 227 R C 2.391 178.750 176.300 0.099 0.000 1.120 227 R CA 1.251 57.425 56.100 0.125 0.000 0.967 227 R CB -0.102 30.250 30.300 0.086 0.000 0.862 227 R HN 0.063 nan 8.270 nan 0.000 0.436 228 R N 0.766 121.295 120.500 0.048 0.000 2.090 228 R HA 0.073 4.419 4.340 0.009 0.000 0.228 228 R C 1.951 178.276 176.300 0.041 0.000 1.110 228 R CA 1.718 57.835 56.100 0.028 0.000 0.973 228 R CB -0.698 29.593 30.300 -0.015 0.000 0.869 228 R HN 0.323 nan 8.270 nan 0.000 0.440 229 A N 0.836 123.660 122.820 0.007 0.000 1.877 229 A HA -0.150 4.175 4.320 0.009 0.000 0.216 229 A C 2.206 179.879 177.584 0.148 0.000 1.186 229 A CA 1.622 53.677 52.037 0.030 0.000 0.620 229 A CB -0.500 18.452 19.000 -0.079 0.000 0.822 229 A HN 0.373 nan 8.150 nan 0.000 0.443 230 R N -0.795 119.822 120.500 0.196 0.000 2.096 230 R HA -0.151 4.195 4.340 0.009 0.000 0.235 230 R C 2.279 178.793 176.300 0.357 0.000 1.127 230 R CA 1.445 57.713 56.100 0.280 0.000 0.968 230 R CB -0.296 30.214 30.300 0.351 0.000 0.861 230 R HN 0.771 nan 8.270 nan 0.000 0.440 231 E N 0.804 121.153 120.200 0.249 0.000 2.051 231 E HA -0.193 4.163 4.350 0.009 0.000 0.192 231 E C 1.918 178.653 176.600 0.225 0.000 0.991 231 E CA 1.196 57.728 56.400 0.220 0.000 0.799 231 E CB 0.017 29.787 29.700 0.118 0.000 0.748 231 E HN 0.298 nan 8.360 nan 0.000 0.449 232 I N -0.196 120.480 120.570 0.178 0.000 2.286 232 I HA -0.217 3.959 4.170 0.009 0.000 0.245 232 I C 2.525 178.767 176.117 0.209 0.000 1.104 232 I CA 1.222 62.630 61.300 0.180 0.000 1.397 232 I CB -0.437 37.638 38.000 0.126 0.000 1.072 232 I HN 0.228 nan 8.210 nan 0.000 0.417 233 H N 0.791 119.911 119.070 0.084 0.000 2.290 233 H HA -0.257 4.303 4.556 0.008 0.000 0.298 233 H C 2.022 177.292 175.328 -0.096 0.000 1.087 233 H CA 2.182 58.228 56.048 -0.003 0.000 1.291 233 H CB -0.293 29.393 29.762 -0.125 0.000 1.369 233 H HN 0.248 nan 8.280 nan 0.000 0.492 234 Y N -1.109 119.277 120.300 0.143 0.000 2.439 234 Y HA -0.142 4.417 4.550 0.014 0.000 0.292 234 Y C 2.340 178.282 175.900 0.070 0.000 1.130 234 Y CA 1.184 59.312 58.100 0.047 0.000 1.254 234 Y CB -0.716 37.809 38.460 0.109 0.000 1.000 234 Y HN 0.402 nan 8.280 nan 0.000 0.554 235 Y N -0.780 119.590 120.300 0.117 0.000 2.220 235 Y HA -0.127 4.427 4.550 0.007 0.000 0.291 235 Y C 1.708 177.672 175.900 0.107 0.000 1.129 235 Y CA 1.205 59.371 58.100 0.110 0.000 1.161 235 Y CB -0.224 38.299 38.460 0.105 0.000 0.997 235 Y HN 0.007 nan 8.280 nan 0.000 0.522 236 L N 0.066 121.195 121.223 -0.157 0.000 2.591 236 L HA -0.008 4.337 4.340 0.009 0.000 0.228 236 L C 1.878 178.266 176.870 -0.803 0.000 1.133 236 L CA 1.023 55.510 54.840 -0.588 0.000 0.880 236 L CB -1.178 40.376 42.059 -0.841 0.000 1.033 236 L HN 0.340 nan 8.230 nan 0.000 0.450 237 H N 0.065 118.811 119.070 -0.540 0.000 2.319 237 H HA -0.188 4.373 4.556 0.007 0.000 0.297 237 H C 1.675 176.938 175.328 -0.110 0.000 1.097 237 H CA 2.147 57.992 56.048 -0.337 0.000 1.285 237 H CB 0.253 29.922 29.762 -0.155 0.000 1.368 237 H HN 0.270 nan 8.280 nan 0.000 0.495 238 D N -0.354 120.029 120.400 -0.029 0.000 2.149 238 D HA -0.141 4.505 4.640 0.009 0.000 0.198 238 D C 2.293 178.623 176.300 0.049 0.000 0.990 238 D CA 0.970 54.978 54.000 0.014 0.000 0.839 238 D CB -0.437 40.377 40.800 0.023 0.000 0.948 238 D HN 0.324 nan 8.370 nan 0.000 0.460 239 L N -0.051 121.188 121.223 0.026 0.000 2.027 239 L HA -0.108 4.237 4.340 0.009 0.000 0.206 239 L C 1.945 178.875 176.870 0.100 0.000 1.074 239 L CA 1.415 56.230 54.840 -0.042 0.000 0.745 239 L CB -0.587 41.221 42.059 -0.419 0.000 0.898 239 L HN -0.137 nan 8.230 nan 0.000 0.433 240 F N 0.319 120.238 119.950 -0.051 0.000 2.126 240 F HA -0.198 4.333 4.527 0.007 0.000 0.299 240 F C 2.392 178.236 175.800 0.074 0.000 1.096 240 F CA 1.087 59.092 58.000 0.009 0.000 1.255 240 F CB -1.148 37.804 39.000 -0.080 0.000 0.997 240 F HN 0.128 nan 8.300 nan 0.000 0.479 241 K N 0.003 120.473 120.400 0.116 0.000 2.031 241 K HA -0.036 4.290 4.320 0.009 0.000 0.205 241 K C 2.378 179.075 176.600 0.162 0.000 1.049 241 K CA 0.841 57.182 56.287 0.090 0.000 0.939 241 K CB -1.288 31.177 32.500 -0.059 0.000 0.717 241 K HN 0.203 nan 8.250 nan 0.000 0.438 242 V N 1.504 121.485 119.914 0.110 0.000 2.594 242 V HA -0.176 3.950 4.120 0.009 0.000 0.253 242 V C 1.766 177.899 176.094 0.065 0.000 1.069 242 V CA 1.136 63.488 62.300 0.087 0.000 1.082 242 V CB -0.264 31.602 31.823 0.071 0.000 0.680 242 V HN 0.097 nan 8.190 nan 0.000 0.469 243 L N -0.746 120.514 121.223 0.062 0.000 2.549 243 L HA 0.066 4.412 4.340 0.009 0.000 0.229 243 L C 1.172 177.768 176.870 -0.457 0.000 1.158 243 L CA 1.643 56.391 54.840 -0.153 0.000 0.842 243 L CB -0.684 41.273 42.059 -0.169 0.000 0.952 243 L HN 0.364 nan 8.230 nan 0.000 0.452 244 F N -2.567 117.405 119.950 0.037 0.000 2.764 244 F HA 0.260 4.791 4.527 0.006 0.000 0.310 244 F C 1.717 177.530 175.800 0.022 0.000 1.124 244 F CA -0.208 57.809 58.000 0.028 0.000 1.252 244 F CB -0.117 38.897 39.000 0.023 0.000 1.010 244 F HN -0.117 nan 8.300 nan 0.000 0.518 245 I N -0.098 120.537 120.570 0.108 0.000 2.567 245 I HA -0.097 4.078 4.170 0.009 0.000 0.257 245 I C 0.493 176.641 176.117 0.050 0.000 1.184 245 I CA 1.562 62.908 61.300 0.077 0.000 1.451 245 I CB 0.117 38.147 38.000 0.050 0.000 1.089 245 I HN 0.103 nan 8.210 nan 0.000 0.441 246 E N -0.513 119.703 120.200 0.027 0.000 2.393 246 E HA 0.243 4.599 4.350 0.009 0.000 0.273 246 E C -0.654 175.947 176.600 0.002 0.000 0.918 246 E CA -0.775 55.626 56.400 0.001 0.000 0.773 246 E CB 1.780 31.455 29.700 -0.042 0.000 1.275 246 E HN -0.104 nan 8.360 nan 0.000 0.451 247 T N 2.192 116.748 114.554 0.004 0.000 2.765 247 T HA -0.099 4.257 4.350 0.009 0.000 0.275 247 T C 0.344 175.035 174.700 -0.015 0.000 1.007 247 T CA 0.519 62.634 62.100 0.024 0.000 1.175 247 T CB -0.256 68.615 68.868 0.005 0.000 0.993 247 T HN 0.365 nan 8.240 nan 0.000 0.510 248 N N 4.814 123.513 118.700 -0.001 0.000 2.454 248 N HA 0.004 4.749 4.740 0.009 0.000 0.254 248 N C -1.653 173.863 175.510 0.010 0.000 1.228 248 N CA -1.398 51.597 53.050 -0.091 0.000 0.900 248 N CB 0.914 39.344 38.487 -0.094 0.000 1.089 248 N HN 0.315 nan 8.380 nan 0.000 0.449 249 P HA 0.160 nan 4.420 nan 0.000 0.249 249 P C 1.182 178.559 177.300 0.128 0.000 1.583 249 P CA -0.000 63.115 63.100 0.025 0.000 0.988 249 P CB 0.055 31.786 31.700 0.051 0.000 1.530 250 I N 1.050 121.659 120.570 0.065 0.000 2.127 250 I HA -0.164 4.011 4.170 0.009 0.000 0.241 250 I C -0.567 175.625 176.117 0.125 0.000 1.075 250 I CA 1.732 63.061 61.300 0.049 0.000 1.334 250 I CB -1.867 35.994 38.000 -0.232 0.000 1.040 250 I HN 0.077 nan 8.210 nan 0.000 0.405 251 P HA -0.128 nan 4.420 nan 0.000 0.215 251 P C 2.017 179.332 177.300 0.024 0.000 1.157 251 P CA 1.033 64.135 63.100 0.003 0.000 0.859 251 P CB 0.060 31.710 31.700 -0.082 0.000 0.786 252 V N 0.440 120.333 119.914 -0.034 0.000 2.407 252 V HA -0.246 3.879 4.120 0.009 0.000 0.248 252 V C 2.367 178.475 176.094 0.024 0.000 1.055 252 V CA 2.051 64.338 62.300 -0.021 0.000 1.049 252 V CB -0.835 30.948 31.823 -0.067 0.000 0.662 252 V HN 0.029 nan 8.190 nan 0.000 0.455 253 K N -0.899 119.533 120.400 0.053 0.000 2.097 253 K HA -0.149 4.177 4.320 0.009 0.000 0.205 253 K C 2.018 178.649 176.600 0.051 0.000 1.050 253 K CA 1.948 58.223 56.287 -0.021 0.000 0.938 253 K CB -0.297 32.100 32.500 -0.172 0.000 0.718 253 K HN 0.547 nan 8.250 nan 0.000 0.442 254 T N 0.663 115.330 114.554 0.190 0.000 2.788 254 T HA -0.094 4.262 4.350 0.009 0.000 0.268 254 T C 1.830 176.706 174.700 0.293 0.000 1.044 254 T CA 1.217 63.483 62.100 0.278 0.000 1.139 254 T CB -0.241 68.787 68.868 0.267 0.000 0.867 254 T HN 0.411 nan 8.240 nan 0.000 0.454 255 A N 0.639 123.552 122.820 0.155 0.000 1.898 255 A HA -0.110 4.216 4.320 0.009 0.000 0.216 255 A C 2.676 180.286 177.584 0.043 0.000 1.181 255 A CA 1.409 53.500 52.037 0.090 0.000 0.620 255 A CB -1.273 17.753 19.000 0.044 0.000 0.819 255 A HN 0.627 nan 8.150 nan 0.000 0.442 256 C N -2.568 116.751 119.300 0.032 0.000 2.422 256 C HA -0.128 4.338 4.460 0.009 0.000 0.279 256 C C 2.332 177.317 174.990 -0.009 0.000 1.305 256 C CA 0.556 59.554 59.018 -0.033 0.000 1.757 256 C CB -1.644 26.065 27.740 -0.052 0.000 1.962 256 C HN 0.895 nan 8.230 nan 0.000 0.499 257 W N 1.335 122.573 121.300 -0.103 0.000 2.358 257 W HA -0.124 4.541 4.660 0.008 0.000 0.303 257 W C 2.203 178.682 176.519 -0.067 0.000 1.208 257 W CA 1.339 58.629 57.345 -0.092 0.000 1.274 257 W CB -0.545 28.868 29.460 -0.078 0.000 1.138 257 W HN 0.214 nan 8.180 nan 0.000 0.515 258 M N 0.165 119.585 119.600 -0.300 0.000 2.213 258 M HA -0.168 4.318 4.480 0.009 0.000 0.263 258 M C 1.683 177.750 176.300 -0.389 0.000 1.062 258 M CA 1.431 56.404 55.300 -0.546 0.000 1.105 258 M CB -0.603 31.869 32.600 -0.213 0.000 1.385 258 M HN 0.010 nan 8.290 nan 0.000 0.417 259 L N -0.371 120.702 121.223 -0.250 0.000 2.612 259 L HA 0.174 4.520 4.340 0.009 0.000 0.230 259 L C 1.222 177.952 176.870 -0.234 0.000 1.140 259 L CA 0.160 54.872 54.840 -0.213 0.000 0.896 259 L CB -0.286 41.663 42.059 -0.183 0.000 1.065 259 L HN 0.546 nan 8.230 nan 0.000 0.447 260 G N -0.222 108.413 108.800 -0.276 0.000 2.198 260 G HA2 -0.341 3.624 3.960 0.009 0.000 0.260 260 G HA3 -0.341 3.624 3.960 0.009 0.000 0.260 260 G C 0.737 175.539 174.900 -0.163 0.000 1.025 260 G CA 0.673 45.641 45.100 -0.220 0.000 0.769 260 G HN 0.396 nan 8.290 nan 0.000 0.507 261 M N -0.886 118.614 119.600 -0.167 0.000 2.502 261 M HA 0.297 4.783 4.480 0.009 0.000 0.243 261 M C 1.298 177.535 176.300 -0.105 0.000 1.130 261 M CA 0.992 56.188 55.300 -0.173 0.000 1.055 261 M CB 0.249 32.691 32.600 -0.262 0.000 1.457 261 M HN 0.865 nan 8.290 nan 0.000 0.488 262 C N -2.588 116.685 119.300 -0.045 0.000 3.275 262 C HA 0.519 4.984 4.460 0.009 0.000 0.340 262 C C -0.948 174.097 174.990 0.092 0.000 1.366 262 C CA -1.410 57.594 59.018 -0.024 0.000 1.227 262 C CB 1.326 29.011 27.740 -0.092 0.000 1.512 262 C HN 0.142 nan 8.230 nan 0.000 0.461 263 E N 0.712 120.934 120.200 0.038 0.000 2.373 263 E HA 0.207 4.562 4.350 0.009 0.000 0.263 263 E C -0.438 176.119 176.600 -0.073 0.000 1.073 263 E CA -0.157 56.284 56.400 0.068 0.000 0.894 263 E CB 0.890 30.592 29.700 0.004 0.000 1.008 263 E HN 0.674 nan 8.360 nan 0.000 0.420 264 K N 2.407 122.641 120.400 -0.277 0.000 2.155 264 K HA 0.036 4.361 4.320 0.009 0.000 0.240 264 K C -0.496 175.890 176.600 -0.356 0.000 1.193 264 K CA 0.228 56.148 56.287 -0.613 0.000 1.104 264 K CB -0.062 31.631 32.500 -1.345 0.000 1.558 264 K HN 0.382 nan 8.250 nan 0.000 0.313 265 E N 3.126 123.116 120.200 -0.350 0.000 2.278 265 E HA 0.263 4.619 4.350 0.009 0.000 0.272 265 E C -1.398 175.091 176.600 -0.186 0.000 0.890 265 E CA -0.658 55.649 56.400 -0.155 0.000 0.770 265 E CB 0.741 30.420 29.700 -0.035 0.000 1.212 265 E HN 0.178 nan 8.360 nan 0.000 0.415 266 F N 1.472 121.462 119.950 0.068 0.000 2.631 266 F HA 0.608 5.140 4.527 0.009 0.000 0.350 266 F C 0.361 176.169 175.800 0.014 0.000 1.080 266 F CA -0.942 57.136 58.000 0.131 0.000 1.026 266 F CB 1.396 40.420 39.000 0.039 0.000 1.347 266 F HN 0.219 nan 8.300 nan 0.000 0.501 267 R N 0.851 121.482 120.500 0.218 0.000 2.437 267 R HA 0.495 4.841 4.340 0.009 0.000 0.310 267 R C -1.394 174.926 176.300 0.033 0.000 0.955 267 R CA -1.086 55.005 56.100 -0.015 0.000 0.851 267 R CB 1.572 31.765 30.300 -0.179 0.000 1.161 267 R HN 0.313 nan 8.270 nan 0.000 0.446 268 L N 4.755 125.972 121.223 -0.011 0.000 2.529 268 L HA 0.009 4.355 4.340 0.009 0.000 0.287 268 L C -0.797 176.062 176.870 -0.019 0.000 1.241 268 L CA -0.831 53.996 54.840 -0.021 0.000 0.857 268 L CB 0.102 42.141 42.059 -0.034 0.000 1.113 268 L HN 0.586 nan 8.230 nan 0.000 0.504 269 P HA -0.048 nan 4.420 nan 0.000 0.239 269 P C 0.157 177.425 177.300 -0.053 0.000 1.184 269 P CA 0.496 63.574 63.100 -0.037 0.000 0.760 269 P CB 0.207 31.883 31.700 -0.039 0.000 0.884 270 L N 0.565 121.766 121.223 -0.038 0.000 2.417 270 L HA 0.273 4.619 4.340 0.009 0.000 0.268 270 L C 1.035 177.788 176.870 -0.195 0.000 1.158 270 L CA 0.099 54.873 54.840 -0.109 0.000 0.819 270 L CB 0.848 42.895 42.059 -0.019 0.000 1.112 270 L HN 0.046 nan 8.230 nan 0.000 0.458 271 T N -1.617 112.701 114.554 -0.393 0.000 2.865 271 T HA 0.398 4.754 4.350 0.009 0.000 0.294 271 T C -0.473 173.828 174.700 -0.664 0.000 1.119 271 T CA -1.121 60.747 62.100 -0.387 0.000 1.007 271 T CB 1.616 70.356 68.868 -0.212 0.000 1.225 271 T HN 0.490 nan 8.240 nan 0.000 0.515 272 E N 0.786 120.751 120.200 -0.390 0.000 2.422 272 E HA 0.225 4.581 4.350 0.009 0.000 0.260 272 E C 0.156 176.611 176.600 -0.242 0.000 1.108 272 E CA -0.259 55.967 56.400 -0.290 0.000 0.943 272 E CB 0.428 30.068 29.700 -0.101 0.000 0.961 272 E HN 0.505 nan 8.360 nan 0.000 0.443 273 M N 1.077 120.581 119.600 -0.160 0.000 2.167 273 M HA 0.014 4.500 4.480 0.009 0.000 0.300 273 M C 0.581 176.841 176.300 -0.067 0.000 1.171 273 M CA 0.004 55.244 55.300 -0.100 0.000 1.171 273 M CB 0.409 32.987 32.600 -0.036 0.000 1.396 273 M HN 0.500 nan 8.290 nan 0.000 0.466 274 S N 1.148 116.821 115.700 -0.047 0.000 2.580 274 S HA 0.219 4.695 4.470 0.009 0.000 0.274 274 S C -1.787 172.807 174.600 -0.010 0.000 1.329 274 S CA -1.260 56.922 58.200 -0.030 0.000 1.036 274 S CB 0.437 63.624 63.200 -0.022 0.000 0.919 274 S HN 0.515 nan 8.310 nan 0.000 0.515 275 P HA -0.206 nan 4.420 nan 0.000 0.216 275 P C 1.029 178.341 177.300 0.020 0.000 1.154 275 P CA 1.532 64.639 63.100 0.012 0.000 0.865 275 P CB 0.043 31.749 31.700 0.010 0.000 0.789 276 E N -0.024 120.184 120.200 0.013 0.000 2.058 276 E HA -0.188 4.168 4.350 0.009 0.000 0.194 276 E C 2.106 178.718 176.600 0.021 0.000 0.997 276 E CA 1.388 57.798 56.400 0.016 0.000 0.801 276 E CB -0.625 29.082 29.700 0.011 0.000 0.746 276 E HN 0.437 nan 8.360 nan 0.000 0.450 277 N N 0.392 119.102 118.700 0.017 0.000 2.142 277 N HA -0.189 4.557 4.740 0.009 0.000 0.186 277 N C 1.918 177.448 175.510 0.034 0.000 1.023 277 N CA 0.816 53.879 53.050 0.021 0.000 0.852 277 N CB 0.003 38.496 38.487 0.010 0.000 0.998 277 N HN 0.154 nan 8.380 nan 0.000 0.424 278 E N 1.024 121.248 120.200 0.039 0.000 2.153 278 E HA -0.172 4.184 4.350 0.009 0.000 0.194 278 E C 1.395 178.043 176.600 0.079 0.000 0.988 278 E CA 0.996 57.438 56.400 0.070 0.000 0.811 278 E CB 0.164 29.911 29.700 0.079 0.000 0.746 278 E HN 0.297 nan 8.360 nan 0.000 0.466 279 N N 0.450 119.185 118.700 0.059 0.000 2.270 279 N HA -0.136 4.610 4.740 0.009 0.000 0.181 279 N C 1.639 177.176 175.510 0.044 0.000 1.016 279 N CA 0.954 54.036 53.050 0.053 0.000 0.870 279 N CB -0.133 38.379 38.487 0.041 0.000 0.979 279 N HN 0.059 nan 8.380 nan 0.000 0.431 280 K N 1.404 121.828 120.400 0.040 0.000 2.057 280 K HA -0.052 4.273 4.320 0.009 0.000 0.207 280 K C 1.908 178.534 176.600 0.043 0.000 1.049 280 K CA 0.625 56.934 56.287 0.035 0.000 0.931 280 K CB -0.579 31.941 32.500 0.033 0.000 0.714 280 K HN 0.041 nan 8.250 nan 0.000 0.440 281 L N 1.179 122.435 121.223 0.053 0.000 2.017 281 L HA -0.096 4.250 4.340 0.009 0.000 0.208 281 L C 2.351 179.260 176.870 0.064 0.000 1.073 281 L CA 1.906 56.784 54.840 0.063 0.000 0.745 281 L CB -0.717 41.385 42.059 0.072 0.000 0.894 281 L HN 0.243 nan 8.230 nan 0.000 0.432 282 R N -0.759 119.780 120.500 0.065 0.000 2.091 282 R HA -0.186 4.159 4.340 0.009 0.000 0.238 282 R C 2.098 178.420 176.300 0.037 0.000 1.136 282 R CA 1.651 57.781 56.100 0.051 0.000 0.959 282 R CB -0.192 30.139 30.300 0.051 0.000 0.856 282 R HN 0.412 nan 8.270 nan 0.000 0.437 283 E N 0.096 120.315 120.200 0.032 0.000 2.110 283 E HA -0.130 4.225 4.350 0.009 0.000 0.193 283 E C 2.053 178.661 176.600 0.012 0.000 0.988 283 E CA 1.102 57.511 56.400 0.016 0.000 0.804 283 E CB -0.189 29.517 29.700 0.010 0.000 0.745 283 E HN 0.223 nan 8.360 nan 0.000 0.458 284 V N 1.465 121.400 119.914 0.035 0.000 2.307 284 V HA -0.220 3.906 4.120 0.009 0.000 0.245 284 V C 2.524 178.700 176.094 0.136 0.000 1.045 284 V CA 1.249 63.582 62.300 0.056 0.000 1.024 284 V CB -0.530 31.353 31.823 0.101 0.000 0.651 284 V HN 0.212 nan 8.190 nan 0.000 0.449 285 L N -0.432 120.872 121.223 0.135 0.000 2.079 285 L HA -0.235 4.111 4.340 0.009 0.000 0.210 285 L C 2.558 179.502 176.870 0.124 0.000 1.081 285 L CA 1.764 56.696 54.840 0.155 0.000 0.752 285 L CB -0.703 41.401 42.059 0.073 0.000 0.896 285 L HN 0.319 nan 8.230 nan 0.000 0.433 286 K N 0.176 120.609 120.400 0.055 0.000 2.097 286 K HA -0.207 4.119 4.320 0.009 0.000 0.205 286 K C 2.123 178.723 176.600 -0.001 0.000 1.050 286 K CA 1.075 57.376 56.287 0.024 0.000 0.938 286 K CB -0.070 32.432 32.500 0.004 0.000 0.718 286 K HN -0.023 nan 8.250 nan 0.000 0.442 287 K N 0.464 120.829 120.400 -0.058 0.000 2.209 287 K HA -0.136 4.190 4.320 0.009 0.000 0.204 287 K C 1.031 177.496 176.600 -0.225 0.000 1.048 287 K CA 1.425 57.608 56.287 -0.174 0.000 0.940 287 K CB -0.138 32.185 32.500 -0.296 0.000 0.729 287 K HN 0.150 nan 8.250 nan 0.000 0.451 288 Y N 0.791 121.070 120.300 -0.035 0.000 2.490 288 Y HA 0.169 4.726 4.550 0.012 0.000 0.281 288 Y C -0.267 175.655 175.900 0.035 0.000 1.174 288 Y CA 0.253 58.345 58.100 -0.014 0.000 1.295 288 Y CB -0.593 37.837 38.460 -0.050 0.000 1.062 288 Y HN 0.198 nan 8.280 nan 0.000 0.522 289 N N -0.076 118.697 118.700 0.123 0.000 2.735 289 N HA -0.213 4.533 4.740 0.009 0.000 0.248 289 N C -1.126 174.435 175.510 0.086 0.000 1.083 289 N CA 0.169 53.270 53.050 0.084 0.000 0.703 289 N CB -1.527 37.007 38.487 0.079 0.000 1.005 289 N HN 0.241 nan 8.380 nan 0.000 0.550 290 L N 0.931 122.208 121.223 0.091 0.000 2.380 290 L HA 0.314 4.660 4.340 0.009 0.000 0.273 290 L C -1.316 175.565 176.870 0.018 0.000 1.138 290 L CA -1.565 53.311 54.840 0.059 0.000 0.832 290 L CB 0.236 42.328 42.059 0.055 0.000 1.124 290 L HN -0.035 nan 8.230 nan 0.000 0.454 291 P HA 0.147 nan 4.420 nan 0.000 0.268 291 P C -0.726 176.538 177.300 -0.060 0.000 1.485 291 P CA -0.091 62.995 63.100 -0.024 0.000 1.102 291 P CB 0.110 31.799 31.700 -0.018 0.000 1.501 292 L N 2.736 123.916 121.223 -0.072 0.000 2.331 292 L HA 0.283 4.629 4.340 0.009 0.000 0.278 292 L C 1.822 178.602 176.870 -0.150 0.000 1.106 292 L CA -0.237 54.529 54.840 -0.123 0.000 0.824 292 L CB 0.518 42.506 42.059 -0.118 0.000 1.142 292 L HN 0.219 nan 8.230 nan 0.000 0.443 293 K N 2.689 122.964 120.400 -0.207 0.000 2.308 293 K HA 0.158 4.483 4.320 0.009 0.000 0.197 293 K C 0.713 177.151 176.600 -0.271 0.000 1.049 293 K CA 0.580 56.745 56.287 -0.204 0.000 0.991 293 K CB -0.065 32.318 32.500 -0.195 0.000 0.836 293 K HN 0.698 nan 8.250 nan 0.000 0.500 294 N N 0.000 118.438 118.700 -0.437 0.000 1.763 294 N HA 0.000 4.746 4.740 0.009 0.000 0.220 294 N CA 0.000 52.694 53.050 -0.593 0.000 0.885 294 N CB 0.000 37.799 38.487 -1.146 0.000 1.341 294 N HN 0.000 nan 8.380 nan 0.000 0.667