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 3dmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 P HA 0.579 nan 4.420 nan 0.000 0.263 2 P C -0.777 176.536 177.300 0.022 0.000 1.195 2 P CA -0.035 63.073 63.100 0.014 0.000 0.762 2 P CB -0.337 31.384 31.700 0.035 0.000 0.799 3 I N 4.046 124.610 120.570 -0.010 0.000 2.483 3 I HA -0.005 4.110 4.170 -0.092 0.000 0.291 3 I C 0.935 177.069 176.117 0.029 0.000 1.112 3 I CA 0.022 61.315 61.300 -0.013 0.000 1.350 3 I CB 0.068 37.987 38.000 -0.134 0.000 1.419 3 I HN 0.063 nan 8.210 nan 0.000 0.523 4 K N 6.999 127.464 120.400 0.109 0.000 2.273 4 K HA 0.402 4.667 4.320 -0.092 0.000 0.287 4 K C -0.539 176.137 176.600 0.126 0.000 1.089 4 K CA -0.285 56.069 56.287 0.112 0.000 0.909 4 K CB 1.235 33.798 32.500 0.105 0.000 1.123 4 K HN 0.294 nan 8.250 nan 0.000 0.473 5 V N 0.853 120.815 119.914 0.081 0.000 2.769 5 V HA 0.705 4.770 4.120 -0.092 0.000 0.312 5 V C 0.515 176.619 176.094 0.017 0.000 1.058 5 V CA -1.021 61.303 62.300 0.040 0.000 0.952 5 V CB 2.149 33.975 31.823 0.004 0.000 1.019 5 V HN 0.838 nan 8.190 nan 0.000 0.445 6 G N 2.479 111.211 108.800 -0.115 0.000 2.687 6 G HA2 0.723 4.628 3.960 -0.092 0.000 0.301 6 G HA3 0.723 4.628 3.960 -0.092 0.000 0.301 6 G C -1.252 173.558 174.900 -0.151 0.000 1.416 6 G CA -0.536 44.500 45.100 -0.107 0.000 1.005 6 G HN 0.596 nan 8.290 nan 0.000 0.509 7 I N 2.222 122.838 120.570 0.078 0.000 2.328 7 I HA 0.232 4.347 4.170 -0.092 0.000 0.287 7 I C 0.083 176.360 176.117 0.267 0.000 1.012 7 I CA -0.657 60.728 61.300 0.141 0.000 1.195 7 I CB 1.591 39.748 38.000 0.262 0.000 1.350 7 I HN 0.421 nan 8.210 nan 0.000 0.464 8 N N 6.255 125.105 118.700 0.251 0.000 2.469 8 N HA 0.350 5.035 4.740 -0.092 0.000 0.239 8 N C -0.029 175.688 175.510 0.345 0.000 1.053 8 N CA 0.044 53.327 53.050 0.389 0.000 0.937 8 N CB 0.815 39.605 38.487 0.504 0.000 1.163 8 N HN 0.976 nan 8.380 nan 0.000 0.509 9 G N 3.513 112.524 108.800 0.351 0.000 2.698 9 G HA2 -0.186 3.719 3.960 -0.092 0.000 0.360 9 G HA3 -0.186 3.719 3.960 -0.092 0.000 0.360 9 G C -0.947 174.155 174.900 0.336 0.000 1.005 9 G CA -0.829 44.460 45.100 0.314 0.000 1.293 9 G HN 0.524 nan 8.290 nan 0.000 0.590 10 F N 2.804 122.839 119.950 0.143 0.000 2.566 10 F HA 0.562 5.035 4.527 -0.091 0.000 0.349 10 F C 1.067 176.877 175.800 0.017 0.000 1.245 10 F CA 0.543 58.602 58.000 0.098 0.000 1.169 10 F CB 0.435 39.545 39.000 0.185 0.000 1.470 10 F HN 0.574 nan 8.300 nan 0.000 0.634 11 G N 3.392 112.154 108.800 -0.063 0.000 3.247 11 G HA2 0.217 4.122 3.960 -0.092 0.000 0.199 11 G HA3 0.217 4.122 3.960 -0.092 0.000 0.199 11 G C 0.770 175.594 174.900 -0.127 0.000 1.172 11 G CA -0.548 44.506 45.100 -0.077 0.000 0.844 11 G HN 0.155 nan 8.290 nan 0.000 0.619 12 R N -0.553 119.926 120.500 -0.035 0.000 2.113 12 R HA -0.077 4.208 4.340 -0.092 0.000 0.244 12 R C 2.275 178.563 176.300 -0.020 0.000 1.142 12 R CA 1.118 57.218 56.100 0.001 0.000 0.953 12 R CB -0.865 29.480 30.300 0.075 0.000 0.860 12 R HN 0.389 nan 8.270 nan 0.000 0.438 13 I N -0.452 120.122 120.570 0.008 0.000 2.339 13 I HA -0.023 4.092 4.170 -0.092 0.000 0.245 13 I C 2.436 178.537 176.117 -0.027 0.000 1.096 13 I CA 1.267 62.590 61.300 0.039 0.000 1.408 13 I CB -1.817 36.262 38.000 0.131 0.000 1.092 13 I HN 0.197 nan 8.210 nan 0.000 0.423 14 G N 1.134 109.916 108.800 -0.030 0.000 2.513 14 G HA2 -0.276 3.628 3.960 -0.092 0.000 0.219 14 G HA3 -0.276 3.628 3.960 -0.092 0.000 0.219 14 G C 1.936 176.626 174.900 -0.349 0.000 1.160 14 G CA 0.665 45.745 45.100 -0.033 0.000 0.767 14 G HN 0.312 nan 8.290 nan 0.000 0.571 15 R N -1.163 118.918 120.500 -0.697 0.000 2.062 15 R HA 0.109 4.393 4.340 -0.092 0.000 0.226 15 R C 2.677 178.776 176.300 -0.335 0.000 1.125 15 R CA 1.052 56.636 56.100 -0.860 0.000 0.966 15 R CB -0.314 29.527 30.300 -0.766 0.000 0.861 15 R HN 0.236 nan 8.270 nan 0.000 0.433 16 M N 0.423 119.879 119.600 -0.240 0.000 2.213 16 M HA -0.098 4.327 4.480 -0.092 0.000 0.263 16 M C 2.253 178.345 176.300 -0.347 0.000 1.062 16 M CA 1.203 56.357 55.300 -0.244 0.000 1.105 16 M CB -0.607 31.893 32.600 -0.167 0.000 1.385 16 M HN -0.043 nan 8.290 nan 0.000 0.417 17 V N -0.384 119.395 119.914 -0.226 0.000 2.295 17 V HA -0.286 3.779 4.120 -0.092 0.000 0.246 17 V C 2.199 178.180 176.094 -0.189 0.000 1.049 17 V CA 1.786 63.949 62.300 -0.228 0.000 1.024 17 V CB -0.866 30.896 31.823 -0.101 0.000 0.648 17 V HN 0.320 nan 8.190 nan 0.000 0.447 18 F N 0.823 120.681 119.950 -0.153 0.000 2.095 18 F HA -0.264 4.210 4.527 -0.088 0.000 0.298 18 F C 2.629 178.367 175.800 -0.105 0.000 1.104 18 F CA 2.042 60.011 58.000 -0.051 0.000 1.232 18 F CB -0.168 38.930 39.000 0.163 0.000 0.987 18 F HN 0.184 nan 8.300 nan 0.000 0.475 19 Q N -0.123 119.548 119.800 -0.215 0.000 2.224 19 Q HA -0.130 4.155 4.340 -0.092 0.000 0.203 19 Q C 2.422 178.293 176.000 -0.215 0.000 0.970 19 Q CA 1.113 56.819 55.803 -0.161 0.000 0.865 19 Q CB -0.434 28.232 28.738 -0.120 0.000 0.922 19 Q HN 0.559 nan 8.270 nan 0.000 0.445 20 A N 1.542 124.005 122.820 -0.595 0.000 1.897 20 A HA -0.138 4.127 4.320 -0.092 0.000 0.215 20 A C 2.160 179.405 177.584 -0.565 0.000 1.181 20 A CA 1.284 52.728 52.037 -0.989 0.000 0.620 20 A CB -0.475 17.565 19.000 -1.599 0.000 0.821 20 A HN 0.371 nan 8.150 nan 0.000 0.443 21 L N -2.036 118.909 121.223 -0.463 0.000 2.156 21 L HA -0.006 4.279 4.340 -0.092 0.000 0.208 21 L C 2.285 178.968 176.870 -0.313 0.000 1.095 21 L CA 1.508 56.137 54.840 -0.352 0.000 0.770 21 L CB -1.638 40.223 42.059 -0.330 0.000 0.914 21 L HN 0.240 nan 8.230 nan 0.000 0.439 22 C N 0.331 119.406 119.300 -0.375 0.000 2.413 22 C HA -0.162 4.243 4.460 -0.092 0.000 0.277 22 C C 2.859 177.879 174.990 0.050 0.000 1.228 22 C CA 1.414 60.271 59.018 -0.270 0.000 1.731 22 C CB -0.836 26.831 27.740 -0.123 0.000 2.042 22 C HN 0.726 nan 8.230 nan 0.000 0.468 23 E N 0.455 120.753 120.200 0.163 0.000 2.150 23 E HA -0.193 4.102 4.350 -0.092 0.000 0.193 23 E C 0.871 177.554 176.600 0.139 0.000 0.985 23 E CA 1.052 57.593 56.400 0.236 0.000 0.814 23 E CB -0.127 29.748 29.700 0.293 0.000 0.752 23 E HN 0.539 nan 8.360 nan 0.000 0.466 24 D N -0.493 119.935 120.400 0.047 0.000 2.371 24 D HA 0.024 4.609 4.640 -0.092 0.000 0.234 24 D C 0.833 177.124 176.300 -0.014 0.000 1.049 24 D CA 0.921 54.932 54.000 0.018 0.000 0.907 24 D CB 0.085 40.870 40.800 -0.026 0.000 0.891 24 D HN 0.372 nan 8.370 nan 0.000 0.531 25 G N 0.650 109.447 108.800 -0.005 0.000 2.198 25 G HA2 -0.309 3.596 3.960 -0.092 0.000 0.260 25 G HA3 -0.309 3.596 3.960 -0.092 0.000 0.260 25 G C 0.929 175.770 174.900 -0.097 0.000 1.025 25 G CA 0.459 45.544 45.100 -0.025 0.000 0.769 25 G HN 0.437 nan 8.290 nan 0.000 0.507 26 L N -1.247 119.886 121.223 -0.149 0.000 2.463 26 L HA 0.363 4.648 4.340 -0.092 0.000 0.219 26 L C 1.609 178.341 176.870 -0.230 0.000 1.088 26 L CA -0.369 54.368 54.840 -0.172 0.000 0.849 26 L CB -0.028 41.926 42.059 -0.175 0.000 1.012 26 L HN 0.295 nan 8.230 nan 0.000 0.468 27 L N 1.480 122.520 121.223 -0.306 0.000 2.584 27 L HA 0.220 4.505 4.340 -0.092 0.000 0.272 27 L C 1.134 177.757 176.870 -0.411 0.000 1.195 27 L CA 1.422 56.020 54.840 -0.403 0.000 0.920 27 L CB 0.205 41.998 42.059 -0.442 0.000 1.173 27 L HN 0.344 nan 8.230 nan 0.000 0.489 28 G N 2.362 110.832 108.800 -0.550 0.000 2.579 28 G HA2 -0.396 3.509 3.960 -0.092 0.000 0.222 28 G HA3 -0.396 3.509 3.960 -0.092 0.000 0.222 28 G C 0.890 175.704 174.900 -0.144 0.000 1.201 28 G CA 0.496 45.390 45.100 -0.343 0.000 0.710 28 G HN 0.675 nan 8.290 nan 0.000 0.516 29 T N 1.013 115.484 114.554 -0.137 0.000 2.754 29 T HA 0.185 4.480 4.350 -0.092 0.000 0.238 29 T C 1.890 176.539 174.700 -0.085 0.000 1.091 29 T CA 1.792 63.841 62.100 -0.085 0.000 1.358 29 T CB -0.342 68.480 68.868 -0.076 0.000 1.006 29 T HN 0.365 nan 8.240 nan 0.000 0.411 30 E N 0.374 120.514 120.200 -0.100 0.000 2.150 30 E HA 0.161 4.456 4.350 -0.092 0.000 0.193 30 E C 0.206 176.737 176.600 -0.115 0.000 0.985 30 E CA 0.673 57.014 56.400 -0.099 0.000 0.814 30 E CB 0.015 29.652 29.700 -0.104 0.000 0.752 30 E HN 0.465 nan 8.360 nan 0.000 0.466 31 I N 0.577 121.060 120.570 -0.146 0.000 2.499 31 I HA 0.166 4.281 4.170 -0.092 0.000 0.288 31 I C -1.063 174.956 176.117 -0.164 0.000 1.048 31 I CA -0.817 60.395 61.300 -0.147 0.000 1.062 31 I CB 2.001 39.900 38.000 -0.168 0.000 1.238 31 I HN -0.186 nan 8.210 nan 0.000 0.426 32 D N 6.740 127.104 120.400 -0.060 0.000 2.454 32 D HA 0.217 4.802 4.640 -0.092 0.000 0.225 32 D C -0.630 175.754 176.300 0.140 0.000 1.081 32 D CA -0.322 53.710 54.000 0.052 0.000 0.864 32 D CB 1.441 42.334 40.800 0.155 0.000 1.040 32 D HN 0.089 nan 8.370 nan 0.000 0.517 33 V N 5.332 125.373 119.914 0.210 0.000 2.381 33 V HA -0.001 4.064 4.120 -0.092 0.000 0.257 33 V C 1.716 177.986 176.094 0.294 0.000 1.057 33 V CA -0.249 62.211 62.300 0.267 0.000 1.013 33 V CB 0.813 32.863 31.823 0.379 0.000 1.069 33 V HN 0.430 nan 8.190 nan 0.000 0.484 34 V N 3.983 124.001 119.914 0.174 0.000 2.407 34 V HA 0.173 4.238 4.120 -0.092 0.000 0.245 34 V C 1.032 177.158 176.094 0.052 0.000 1.041 34 V CA 1.657 64.020 62.300 0.105 0.000 1.040 34 V CB -0.209 31.683 31.823 0.116 0.000 0.671 34 V HN 0.905 nan 8.190 nan 0.000 0.455 35 A N -0.387 122.487 122.820 0.090 0.000 2.549 35 A HA 0.722 4.987 4.320 -0.092 0.000 0.297 35 A C -0.872 176.725 177.584 0.022 0.000 1.061 35 A CA -0.150 51.908 52.037 0.034 0.000 0.690 35 A CB 1.959 21.026 19.000 0.112 0.000 1.287 35 A HN 0.433 nan 8.150 nan 0.000 0.402 36 V N -0.975 118.836 119.914 -0.171 0.000 3.166 36 V HA 0.975 5.040 4.120 -0.092 0.000 0.317 36 V C -0.225 175.807 176.094 -0.103 0.000 1.136 36 V CA -0.550 61.615 62.300 -0.224 0.000 1.035 36 V CB 1.324 32.648 31.823 -0.831 0.000 1.110 36 V HN 2.185 nan 8.190 nan 0.000 0.450 37 V N 0.283 120.242 119.914 0.075 0.000 2.852 37 V HA 0.798 4.863 4.120 -0.092 0.000 0.300 37 V C -1.458 174.837 176.094 0.334 0.000 1.205 37 V CA 0.228 62.636 62.300 0.180 0.000 0.940 37 V CB 1.407 33.318 31.823 0.147 0.000 1.047 37 V HN 1.297 nan 8.190 nan 0.000 0.429 38 D N 3.599 124.232 120.400 0.389 0.000 2.958 38 D HA 0.529 5.114 4.640 -0.092 0.000 0.306 38 D C 0.805 177.240 176.300 0.225 0.000 1.226 38 D CA -0.603 53.572 54.000 0.291 0.000 1.032 38 D CB 1.548 42.447 40.800 0.166 0.000 1.400 38 D HN 0.487 nan 8.370 nan 0.000 0.587 39 M N 0.608 120.300 119.600 0.152 0.000 2.180 39 M HA -0.001 4.424 4.480 -0.092 0.000 0.260 39 M C 0.574 176.965 176.300 0.152 0.000 1.071 39 M CA 1.636 57.015 55.300 0.131 0.000 1.096 39 M CB -1.173 31.488 32.600 0.101 0.000 1.276 39 M HN 0.505 nan 8.290 nan 0.000 0.426 40 N N -1.187 117.619 118.700 0.176 0.000 2.447 40 N HA 0.166 4.851 4.740 -0.092 0.000 0.271 40 N C 0.360 176.098 175.510 0.381 0.000 1.226 40 N CA 0.393 53.576 53.050 0.221 0.000 0.980 40 N CB -0.158 38.448 38.487 0.197 0.000 1.206 40 N HN 0.295 nan 8.380 nan 0.000 0.558 41 T N -5.278 109.442 114.554 0.277 0.000 3.054 41 T HA 0.050 4.345 4.350 -0.092 0.000 0.255 41 T C 0.158 174.984 174.700 0.210 0.000 1.035 41 T CA -0.362 61.848 62.100 0.184 0.000 0.941 41 T CB -0.423 68.474 68.868 0.048 0.000 1.026 41 T HN 0.476 nan 8.240 nan 0.000 0.533 42 D N 2.162 122.779 120.400 0.362 0.000 2.389 42 D HA 0.272 4.857 4.640 -0.092 0.000 0.278 42 D C 1.403 177.995 176.300 0.487 0.000 1.398 42 D CA 0.045 54.246 54.000 0.334 0.000 1.090 42 D CB 0.436 41.426 40.800 0.316 0.000 1.108 42 D HN 0.370 nan 8.370 nan 0.000 0.532 43 A N 3.994 126.947 122.820 0.222 0.000 2.019 43 A HA -0.183 4.082 4.320 -0.092 0.000 0.219 43 A C 1.989 179.735 177.584 0.271 0.000 1.164 43 A CA 1.173 53.292 52.037 0.136 0.000 0.644 43 A CB -0.291 18.682 19.000 -0.044 0.000 0.805 43 A HN 0.673 nan 8.150 nan 0.000 0.449 44 E N -1.524 118.828 120.200 0.254 0.000 2.110 44 E HA -0.225 4.070 4.350 -0.092 0.000 0.193 44 E C 1.785 178.610 176.600 0.376 0.000 0.988 44 E CA 1.340 57.894 56.400 0.258 0.000 0.804 44 E CB -0.263 29.549 29.700 0.187 0.000 0.745 44 E HN 0.696 nan 8.360 nan 0.000 0.458 45 Y N 0.324 120.766 120.300 0.237 0.000 2.184 45 Y HA -0.171 4.325 4.550 -0.091 0.000 0.290 45 Y C 1.756 177.817 175.900 0.268 0.000 1.129 45 Y CA 1.236 59.464 58.100 0.214 0.000 1.144 45 Y CB -0.728 37.788 38.460 0.095 0.000 0.995 45 Y HN 0.014 nan 8.280 nan 0.000 0.513 46 F N 0.115 120.112 119.950 0.078 0.000 2.065 46 F HA -0.283 4.188 4.527 -0.093 0.000 0.298 46 F C 2.709 178.562 175.800 0.088 0.000 1.112 46 F CA 1.918 59.939 58.000 0.035 0.000 1.212 46 F CB -1.295 37.703 39.000 -0.003 0.000 0.975 46 F HN 0.104 nan 8.300 nan 0.000 0.476 47 A N -0.743 122.280 122.820 0.338 0.000 1.883 47 A HA -0.301 3.963 4.320 -0.092 0.000 0.217 47 A C 2.101 179.831 177.584 0.242 0.000 1.186 47 A CA 1.927 54.118 52.037 0.257 0.000 0.624 47 A CB -1.625 17.514 19.000 0.231 0.000 0.822 47 A HN 0.566 nan 8.150 nan 0.000 0.444 48 Y N 0.615 121.034 120.300 0.198 0.000 2.181 48 Y HA -0.251 4.245 4.550 -0.090 0.000 0.288 48 Y C 2.425 178.440 175.900 0.191 0.000 1.146 48 Y CA 2.317 60.567 58.100 0.250 0.000 1.164 48 Y CB -0.492 38.171 38.460 0.338 0.000 0.982 48 Y HN 0.455 nan 8.280 nan 0.000 0.515 49 Q N -0.300 119.465 119.800 -0.058 0.000 2.124 49 Q HA -0.194 4.091 4.340 -0.092 0.000 0.202 49 Q C 2.301 178.199 176.000 -0.170 0.000 0.977 49 Q CA 2.062 57.731 55.803 -0.223 0.000 0.850 49 Q CB -0.193 28.380 28.738 -0.275 0.000 0.901 49 Q HN 0.579 nan 8.270 nan 0.000 0.429 50 M N -0.381 119.178 119.600 -0.067 0.000 2.200 50 M HA -0.102 4.323 4.480 -0.092 0.000 0.265 50 M C 2.259 178.500 176.300 -0.098 0.000 1.066 50 M CA 1.100 56.332 55.300 -0.113 0.000 1.127 50 M CB -0.107 32.495 32.600 0.002 0.000 1.379 50 M HN 0.067 nan 8.290 nan 0.000 0.420 51 R N -0.263 120.183 120.500 -0.091 0.000 2.075 51 R HA -0.091 4.193 4.340 -0.092 0.000 0.232 51 R C -0.510 175.505 176.300 -0.474 0.000 1.126 51 R CA 1.121 57.062 56.100 -0.265 0.000 0.963 51 R CB 0.317 30.338 30.300 -0.464 0.000 0.858 51 R HN 0.171 nan 8.270 nan 0.000 0.435 52 Y N -0.260 119.971 120.300 -0.115 0.000 2.376 52 Y HA 0.380 4.875 4.550 -0.092 0.000 0.340 52 Y C -0.840 174.979 175.900 -0.135 0.000 0.965 52 Y CA -1.511 56.506 58.100 -0.138 0.000 1.078 52 Y CB 1.834 40.137 38.460 -0.262 0.000 1.193 52 Y HN -0.045 nan 8.280 nan 0.000 0.452 53 D N 1.406 121.873 120.400 0.111 0.000 2.936 53 D HA 0.173 4.758 4.640 -0.092 0.000 0.238 53 D C 0.183 176.513 176.300 0.050 0.000 1.248 53 D CA -0.177 53.866 54.000 0.071 0.000 0.903 53 D CB 2.430 43.301 40.800 0.118 0.000 1.544 53 D HN 0.592 nan 8.370 nan 0.000 0.543 54 T N 1.769 116.338 114.554 0.024 0.000 2.759 54 T HA -0.116 4.179 4.350 -0.092 0.000 0.269 54 T C 1.628 176.286 174.700 -0.069 0.000 1.042 54 T CA 1.461 63.560 62.100 -0.002 0.000 1.140 54 T CB 0.213 69.090 68.868 0.016 0.000 0.864 54 T HN 0.389 nan 8.240 nan 0.000 0.455 55 V N 0.261 120.079 119.914 -0.159 0.000 2.672 55 V HA 0.048 4.113 4.120 -0.092 0.000 0.242 55 V C 1.748 177.578 176.094 -0.440 0.000 1.059 55 V CA 0.943 63.026 62.300 -0.362 0.000 1.081 55 V CB -0.277 31.227 31.823 -0.532 0.000 0.752 55 V HN 0.519 nan 8.190 nan 0.000 0.472 56 H N 0.741 119.768 119.070 -0.073 0.000 2.539 56 H HA 0.462 4.961 4.556 -0.095 0.000 0.269 56 H C 1.298 176.568 175.328 -0.098 0.000 0.980 56 H CA 0.709 56.660 56.048 -0.161 0.000 1.152 56 H CB 0.065 29.733 29.762 -0.157 0.000 1.407 56 H HN 0.658 nan 8.280 nan 0.000 0.564 57 G N 1.547 110.363 108.800 0.027 0.000 2.693 57 G HA2 -0.274 3.631 3.960 -0.092 0.000 0.226 57 G HA3 -0.274 3.631 3.960 -0.092 0.000 0.226 57 G C -0.718 174.244 174.900 0.104 0.000 1.354 57 G CA -0.690 44.439 45.100 0.048 0.000 0.873 57 G HN 0.257 nan 8.290 nan 0.000 0.562 58 K N -0.551 119.909 120.400 0.101 0.000 2.270 58 K HA 0.514 4.779 4.320 -0.092 0.000 0.276 58 K C 0.283 176.972 176.600 0.148 0.000 1.023 58 K CA -0.439 55.898 56.287 0.083 0.000 0.955 58 K CB 0.462 32.994 32.500 0.053 0.000 0.975 58 K HN 0.441 nan 8.250 nan 0.000 0.471 59 F N 3.650 123.576 119.950 -0.041 0.000 2.578 59 F HA -0.024 4.445 4.527 -0.095 0.000 0.376 59 F C 1.351 177.143 175.800 -0.014 0.000 1.085 59 F CA -0.897 57.120 58.000 0.029 0.000 1.260 59 F CB 0.501 39.544 39.000 0.072 0.000 1.095 59 F HN 0.587 nan 8.300 nan 0.000 0.573 60 K N 4.292 124.536 120.400 -0.259 0.000 2.362 60 K HA -0.106 4.159 4.320 -0.092 0.000 0.200 60 K C -0.490 175.671 176.600 -0.731 0.000 1.046 60 K CA 1.026 57.029 56.287 -0.473 0.000 0.952 60 K CB -0.233 31.963 32.500 -0.507 0.000 0.753 60 K HN 0.502 nan 8.250 nan 0.000 0.466 61 Y N 1.675 121.501 120.300 -0.790 0.000 2.387 61 Y HA 0.220 4.714 4.550 -0.093 0.000 0.336 61 Y C -0.042 175.669 175.900 -0.316 0.000 1.067 61 Y CA -1.426 56.323 58.100 -0.584 0.000 1.114 61 Y CB 1.555 39.584 38.460 -0.719 0.000 1.208 61 Y HN -0.014 nan 8.280 nan 0.000 0.458 62 E N 1.786 122.016 120.200 0.050 0.000 2.376 62 E HA 0.292 4.587 4.350 -0.092 0.000 0.266 62 E C -1.476 175.216 176.600 0.153 0.000 1.009 62 E CA -0.035 56.415 56.400 0.083 0.000 0.902 62 E CB 0.547 30.289 29.700 0.070 0.000 0.972 62 E HN 0.376 nan 8.360 nan 0.000 0.439 63 V N 5.446 125.468 119.914 0.179 0.000 2.407 63 V HA 0.405 4.470 4.120 -0.092 0.000 0.291 63 V C 0.226 176.410 176.094 0.150 0.000 1.018 63 V CA -0.451 61.976 62.300 0.211 0.000 0.842 63 V CB 1.255 33.254 31.823 0.294 0.000 0.996 63 V HN 0.912 nan 8.190 nan 0.000 0.426 64 T N 0.970 115.596 114.554 0.120 0.000 2.870 64 T HA 0.865 5.160 4.350 -0.092 0.000 0.277 64 T C -0.024 174.721 174.700 0.076 0.000 1.000 64 T CA -0.490 61.667 62.100 0.094 0.000 0.982 64 T CB 2.122 71.034 68.868 0.073 0.000 1.249 64 T HN 0.731 nan 8.240 nan 0.000 0.589 65 T N -1.430 113.160 114.554 0.060 0.000 2.906 65 T HA 0.837 5.132 4.350 -0.092 0.000 0.295 65 T C -0.551 174.161 174.700 0.020 0.000 1.075 65 T CA -0.666 61.456 62.100 0.036 0.000 1.005 65 T CB 1.579 70.481 68.868 0.057 0.000 1.136 65 T HN 1.255 nan 8.240 nan 0.000 0.498 66 T N -1.312 113.240 114.554 -0.003 0.000 2.769 66 T HA 0.616 4.911 4.350 -0.092 0.000 0.306 66 T C -1.347 173.340 174.700 -0.021 0.000 1.400 66 T CA -1.261 60.835 62.100 -0.008 0.000 1.007 66 T CB 1.283 70.143 68.868 -0.014 0.000 1.392 66 T HN 0.744 nan 8.240 nan 0.000 0.500 67 K N 0.972 121.360 120.400 -0.019 0.000 2.143 67 K HA 0.535 4.800 4.320 -0.092 0.000 0.272 67 K C 1.305 177.884 176.600 -0.035 0.000 1.001 67 K CA -0.404 55.867 56.287 -0.026 0.000 0.915 67 K CB 1.287 33.778 32.500 -0.016 0.000 1.047 67 K HN 0.722 nan 8.250 nan 0.000 0.458 68 S N 0.328 116.001 115.700 -0.045 0.000 2.377 68 S HA -0.068 4.347 4.470 -0.092 0.000 0.223 68 S C 0.970 175.548 174.600 -0.037 0.000 1.030 68 S CA 0.222 58.392 58.200 -0.049 0.000 0.970 68 S CB 0.152 63.315 63.200 -0.060 0.000 0.830 68 S HN 0.406 nan 8.310 nan 0.000 0.473 69 S N 1.581 117.262 115.700 -0.032 0.000 2.482 69 S HA 0.554 4.969 4.470 -0.092 0.000 0.303 69 S C -2.464 172.124 174.600 -0.019 0.000 1.091 69 S CA -1.824 56.361 58.200 -0.025 0.000 1.057 69 S CB 1.513 64.698 63.200 -0.025 0.000 1.031 69 S HN -0.028 nan 8.310 nan 0.000 0.485 70 P HA -0.060 nan 4.420 nan 0.000 0.228 70 P C 1.290 178.585 177.300 -0.009 0.000 1.151 70 P CA 0.737 63.831 63.100 -0.010 0.000 0.770 70 P CB -0.013 31.682 31.700 -0.008 0.000 0.786 71 S N -1.234 114.459 115.700 -0.011 0.000 2.453 71 S HA -0.036 4.379 4.470 -0.092 0.000 0.231 71 S C 0.981 175.575 174.600 -0.010 0.000 1.005 71 S CA 0.220 58.414 58.200 -0.010 0.000 0.949 71 S CB -1.514 61.679 63.200 -0.012 0.000 0.774 71 S HN 0.111 nan 8.310 nan 0.000 0.510 72 V N -0.409 119.498 119.914 -0.012 0.000 2.649 72 V HA 0.811 4.876 4.120 -0.092 0.000 0.292 72 V C 1.405 177.496 176.094 -0.004 0.000 1.055 72 V CA -0.382 61.912 62.300 -0.011 0.000 1.023 72 V CB 0.409 32.221 31.823 -0.018 0.000 0.992 72 V HN 0.296 nan 8.190 nan 0.000 0.480 73 A N 4.424 127.244 122.820 -0.000 0.000 1.845 73 A HA 0.060 4.325 4.320 -0.092 0.000 0.215 73 A C 1.356 178.946 177.584 0.010 0.000 1.195 73 A CA 1.302 53.343 52.037 0.005 0.000 0.616 73 A CB -0.332 18.672 19.000 0.007 0.000 0.832 73 A HN 0.885 nan 8.150 nan 0.000 0.443 74 K N 0.390 120.799 120.400 0.015 0.000 2.208 74 K HA 0.331 4.596 4.320 -0.092 0.000 0.247 74 K C -1.396 175.215 176.600 0.017 0.000 0.953 74 K CA -0.941 55.360 56.287 0.024 0.000 0.837 74 K CB 0.962 33.486 32.500 0.040 0.000 1.131 74 K HN 0.123 nan 8.250 nan 0.000 0.431 75 D N 2.581 122.994 120.400 0.023 0.000 2.581 75 D HA -0.086 4.499 4.640 -0.092 0.000 0.238 75 D C 0.332 176.629 176.300 -0.005 0.000 1.145 75 D CA 0.867 54.873 54.000 0.010 0.000 0.866 75 D CB 0.504 41.319 40.800 0.027 0.000 1.151 75 D HN 0.534 nan 8.370 nan 0.000 0.500 76 D N -0.218 120.154 120.400 -0.046 0.000 2.500 76 D HA -0.006 4.579 4.640 -0.092 0.000 0.217 76 D C -0.276 175.925 176.300 -0.165 0.000 1.159 76 D CA -0.176 53.766 54.000 -0.097 0.000 0.828 76 D CB 0.183 40.934 40.800 -0.082 0.000 1.039 76 D HN 0.069 nan 8.370 nan 0.000 0.512 77 T N 1.391 115.868 114.554 -0.128 0.000 2.824 77 T HA 0.425 4.720 4.350 -0.092 0.000 0.282 77 T C -0.540 174.084 174.700 -0.127 0.000 0.993 77 T CA -0.673 61.339 62.100 -0.147 0.000 0.967 77 T CB 1.918 70.722 68.868 -0.107 0.000 0.960 77 T HN -0.098 nan 8.240 nan 0.000 0.441 78 L N 3.366 124.487 121.223 -0.170 0.000 2.350 78 L HA 0.566 4.851 4.340 -0.092 0.000 0.275 78 L C -0.232 176.611 176.870 -0.045 0.000 1.099 78 L CA -0.507 54.269 54.840 -0.107 0.000 0.808 78 L CB 1.357 43.300 42.059 -0.193 0.000 1.149 78 L HN 0.427 nan 8.230 nan 0.000 0.442 79 V N 4.082 124.010 119.914 0.023 0.000 2.407 79 V HA 0.505 4.570 4.120 -0.092 0.000 0.291 79 V C -0.393 175.776 176.094 0.126 0.000 1.018 79 V CA -0.691 61.642 62.300 0.054 0.000 0.842 79 V CB 1.988 33.834 31.823 0.038 0.000 0.996 79 V HN 0.413 nan 8.190 nan 0.000 0.426 80 V N 4.367 124.389 119.914 0.180 0.000 2.407 80 V HA 0.433 4.498 4.120 -0.092 0.000 0.291 80 V C 0.399 176.556 176.094 0.104 0.000 1.018 80 V CA -0.823 61.611 62.300 0.223 0.000 0.842 80 V CB 1.310 33.402 31.823 0.450 0.000 0.996 80 V HN 0.970 nan 8.190 nan 0.000 0.426 81 N N 4.124 122.857 118.700 0.056 0.000 2.707 81 N HA -0.217 4.468 4.740 -0.092 0.000 0.253 81 N C 1.200 176.734 175.510 0.041 0.000 0.998 81 N CA 1.728 54.789 53.050 0.018 0.000 0.751 81 N CB -0.826 37.590 38.487 -0.119 0.000 0.920 81 N HN 1.471 nan 8.380 nan 0.000 0.539 82 G N -1.370 107.470 108.800 0.067 0.000 2.162 82 G HA2 -0.358 3.547 3.960 -0.092 0.000 0.260 82 G HA3 -0.358 3.547 3.960 -0.092 0.000 0.260 82 G C -0.174 174.780 174.900 0.090 0.000 0.976 82 G CA 0.589 45.727 45.100 0.063 0.000 0.655 82 G HN 0.809 nan 8.290 nan 0.000 0.533 83 H N 0.511 119.589 119.070 0.013 0.000 2.459 83 H HA 0.590 5.091 4.556 -0.090 0.000 0.332 83 H C 0.159 175.505 175.328 0.030 0.000 1.094 83 H CA -0.666 55.394 56.048 0.020 0.000 1.224 83 H CB 0.777 30.552 29.762 0.021 0.000 1.449 83 H HN 0.284 nan 8.280 nan 0.000 0.484 84 R N 4.610 124.850 120.500 -0.433 0.000 2.312 84 R HA 0.412 4.697 4.340 -0.092 0.000 0.311 84 R C -0.636 175.488 176.300 -0.294 0.000 1.004 84 R CA -0.670 55.271 56.100 -0.265 0.000 0.902 84 R CB 1.123 31.303 30.300 -0.199 0.000 1.073 84 R HN 0.460 nan 8.270 nan 0.000 0.457 85 I N 3.705 124.174 120.570 -0.169 0.000 2.468 85 I HA 0.163 4.278 4.170 -0.092 0.000 0.284 85 I C -0.821 175.162 176.117 -0.223 0.000 1.038 85 I CA -0.735 60.466 61.300 -0.165 0.000 1.083 85 I CB 1.768 39.661 38.000 -0.178 0.000 1.223 85 I HN 0.343 nan 8.210 nan 0.000 0.443 86 L N 6.645 127.753 121.223 -0.191 0.000 2.416 86 L HA 0.303 4.588 4.340 -0.092 0.000 0.272 86 L C -0.457 176.231 176.870 -0.304 0.000 1.161 86 L CA 0.451 55.168 54.840 -0.206 0.000 0.845 86 L CB 0.479 42.455 42.059 -0.138 0.000 1.119 86 L HN 0.692 nan 8.230 nan 0.000 0.464 87 C N 6.086 125.156 119.300 -0.384 0.000 2.200 87 C HA 0.505 4.910 4.460 -0.092 0.000 0.328 87 C C 0.372 175.191 174.990 -0.284 0.000 1.148 87 C CA -1.088 57.607 59.018 -0.539 0.000 1.624 87 C CB -0.616 26.578 27.740 -0.909 0.000 2.167 87 C HN 0.665 nan 8.230 nan 0.000 0.484 88 V N 2.132 121.926 119.914 -0.201 0.000 2.837 88 V HA 0.546 4.611 4.120 -0.092 0.000 0.310 88 V C 0.006 176.060 176.094 -0.066 0.000 1.059 88 V CA -0.778 61.439 62.300 -0.137 0.000 1.004 88 V CB 1.188 32.900 31.823 -0.185 0.000 1.045 88 V HN 0.796 nan 8.190 nan 0.000 0.465 89 K N 2.854 123.219 120.400 -0.059 0.000 2.350 89 K HA 0.580 4.845 4.320 -0.092 0.000 0.279 89 K C 0.289 176.888 176.600 -0.003 0.000 1.027 89 K CA 0.332 56.614 56.287 -0.008 0.000 0.969 89 K CB 0.758 33.246 32.500 -0.019 0.000 0.954 89 K HN 1.193 nan 8.250 nan 0.000 0.474 90 A N 3.846 126.701 122.820 0.058 0.000 2.462 90 A HA 0.120 4.385 4.320 -0.092 0.000 0.243 90 A C -0.625 176.987 177.584 0.046 0.000 1.076 90 A CA -0.168 51.919 52.037 0.083 0.000 0.773 90 A CB 0.378 19.457 19.000 0.132 0.000 1.010 90 A HN 0.660 nan 8.150 nan 0.000 0.493 91 Q N 0.232 120.057 119.800 0.042 0.000 2.306 91 Q HA 0.344 4.628 4.340 -0.092 0.000 0.265 91 Q C 0.811 176.857 176.000 0.076 0.000 1.022 91 Q CA -0.592 55.212 55.803 0.002 0.000 0.853 91 Q CB 1.645 30.325 28.738 -0.096 0.000 1.327 91 Q HN 0.879 nan 8.270 nan 0.000 0.449 92 R N 0.366 120.912 120.500 0.078 0.000 2.236 92 R HA 0.090 4.374 4.340 -0.092 0.000 0.208 92 R C 0.313 176.697 176.300 0.140 0.000 1.036 92 R CA 0.764 56.965 56.100 0.170 0.000 1.001 92 R CB 0.337 30.708 30.300 0.119 0.000 0.896 92 R HN 0.484 nan 8.270 nan 0.000 0.464 93 N N 0.261 118.921 118.700 -0.067 0.000 2.480 93 N HA 0.190 4.875 4.740 -0.092 0.000 0.289 93 N C -2.339 172.960 175.510 -0.351 0.000 1.073 93 N CA -2.113 50.815 53.050 -0.203 0.000 0.885 93 N CB 2.057 40.494 38.487 -0.083 0.000 1.421 93 N HN -0.264 nan 8.380 nan 0.000 0.503 94 P HA -0.193 nan 4.420 nan 0.000 0.218 94 P C 0.992 178.107 177.300 -0.308 0.000 1.147 94 P CA 1.221 63.958 63.100 -0.606 0.000 0.827 94 P CB 0.216 31.295 31.700 -1.036 0.000 0.778 95 A N -0.409 122.273 122.820 -0.228 0.000 2.024 95 A HA -0.180 4.084 4.320 -0.092 0.000 0.220 95 A C 1.555 179.072 177.584 -0.113 0.000 1.164 95 A CA 1.663 53.629 52.037 -0.119 0.000 0.643 95 A CB -0.972 17.976 19.000 -0.088 0.000 0.806 95 A HN 0.136 nan 8.150 nan 0.000 0.451 96 D N -0.248 120.064 120.400 -0.146 0.000 2.370 96 D HA 0.183 4.768 4.640 -0.092 0.000 0.230 96 D C -0.380 175.790 176.300 -0.217 0.000 1.143 96 D CA -0.004 53.909 54.000 -0.144 0.000 0.834 96 D CB 0.231 40.964 40.800 -0.111 0.000 0.944 96 D HN 0.122 nan 8.370 nan 0.000 0.504 97 L N 2.092 123.131 121.223 -0.307 0.000 2.312 97 L HA 0.260 4.545 4.340 -0.092 0.000 0.281 97 L C -1.813 174.664 176.870 -0.656 0.000 1.070 97 L CA -2.083 52.390 54.840 -0.610 0.000 0.805 97 L CB 1.282 42.791 42.059 -0.915 0.000 1.174 97 L HN -0.181 nan 8.230 nan 0.000 0.434 98 P HA 0.050 nan 4.420 nan 0.000 0.228 98 P C 0.610 177.778 177.300 -0.220 0.000 1.764 98 P CA -0.060 62.839 63.100 -0.335 0.000 0.929 98 P CB -0.385 31.167 31.700 -0.246 0.000 1.675 99 W N 0.390 121.692 121.300 0.004 0.000 2.387 99 W HA -0.092 4.513 4.660 -0.090 0.000 0.272 99 W C 2.295 178.811 176.519 -0.005 0.000 1.224 99 W CA 0.630 57.979 57.345 0.006 0.000 1.210 99 W CB -1.086 28.388 29.460 0.022 0.000 1.125 99 W HN 0.127 nan 8.180 nan 0.000 0.572 100 G N 1.176 110.078 108.800 0.169 0.000 2.524 100 G HA2 -0.241 3.664 3.960 -0.092 0.000 0.215 100 G HA3 -0.241 3.664 3.960 -0.092 0.000 0.215 100 G C 1.419 176.355 174.900 0.061 0.000 1.239 100 G CA 1.118 46.274 45.100 0.093 0.000 0.798 100 G HN 0.172 nan 8.290 nan 0.000 0.557 101 K N -0.409 120.006 120.400 0.026 0.000 2.063 101 K HA -0.030 4.235 4.320 -0.092 0.000 0.208 101 K C 2.408 179.024 176.600 0.025 0.000 1.048 101 K CA 0.813 57.106 56.287 0.010 0.000 0.928 101 K CB -0.308 32.181 32.500 -0.017 0.000 0.713 101 K HN 0.122 nan 8.250 nan 0.000 0.442 102 L N -0.128 121.121 121.223 0.043 0.000 2.265 102 L HA -0.060 4.225 4.340 -0.092 0.000 0.215 102 L C 1.450 178.379 176.870 0.098 0.000 1.117 102 L CA 1.851 56.734 54.840 0.070 0.000 0.782 102 L CB -0.862 41.262 42.059 0.108 0.000 0.914 102 L HN 0.560 nan 8.230 nan 0.000 0.441 103 G N -1.418 107.446 108.800 0.106 0.000 2.143 103 G HA2 -0.243 3.662 3.960 -0.092 0.000 0.249 103 G HA3 -0.243 3.662 3.960 -0.092 0.000 0.249 103 G C 0.316 175.279 174.900 0.104 0.000 0.981 103 G CA 0.171 45.324 45.100 0.088 0.000 0.665 103 G HN 0.147 nan 8.290 nan 0.000 0.528 104 V N 1.684 121.696 119.914 0.163 0.000 2.439 104 V HA 0.246 4.311 4.120 -0.092 0.000 0.271 104 V C 1.547 177.640 176.094 -0.001 0.000 1.040 104 V CA 0.837 63.202 62.300 0.108 0.000 1.002 104 V CB 0.922 32.848 31.823 0.172 0.000 1.000 104 V HN 0.677 nan 8.190 nan 0.000 0.477 105 E N 4.238 124.415 120.200 -0.037 0.000 2.060 105 E HA -0.043 4.252 4.350 -0.092 0.000 0.189 105 E C -0.360 175.995 176.600 -0.409 0.000 0.974 105 E CA 0.582 56.867 56.400 -0.192 0.000 0.808 105 E CB 0.044 29.652 29.700 -0.154 0.000 0.768 105 E HN 0.617 nan 8.360 nan 0.000 0.453 106 Y N 1.472 121.677 120.300 -0.158 0.000 2.335 106 Y HA 0.376 4.872 4.550 -0.089 0.000 0.339 106 Y C -0.298 175.390 175.900 -0.353 0.000 0.987 106 Y CA -0.880 57.096 58.100 -0.206 0.000 1.140 106 Y CB 1.751 40.120 38.460 -0.150 0.000 1.173 106 Y HN -0.184 nan 8.280 nan 0.000 0.486 107 V N 5.615 125.320 119.914 -0.349 0.000 2.483 107 V HA 0.397 4.461 4.120 -0.092 0.000 0.295 107 V C -0.090 175.797 176.094 -0.345 0.000 1.035 107 V CA -0.966 60.981 62.300 -0.589 0.000 0.896 107 V CB 1.772 32.962 31.823 -1.056 0.000 0.986 107 V HN 0.589 nan 8.190 nan 0.000 0.447 108 I N 3.495 123.903 120.570 -0.269 0.000 2.312 108 I HA 0.341 4.456 4.170 -0.092 0.000 0.290 108 I C -0.066 176.001 176.117 -0.083 0.000 1.008 108 I CA -0.388 60.838 61.300 -0.124 0.000 1.226 108 I CB 1.484 39.453 38.000 -0.051 0.000 1.371 108 I HN 0.584 nan 8.210 nan 0.000 0.468 109 E N 5.089 125.271 120.200 -0.030 0.000 1.986 109 E HA 0.194 4.489 4.350 -0.092 0.000 0.264 109 E C 0.030 176.733 176.600 0.171 0.000 1.023 109 E CA -0.327 56.131 56.400 0.098 0.000 0.834 109 E CB 0.440 30.245 29.700 0.175 0.000 1.111 109 E HN 0.534 nan 8.360 nan 0.000 0.417 110 S N 1.043 116.856 115.700 0.188 0.000 2.754 110 S HA 0.015 4.430 4.470 -0.092 0.000 0.247 110 S C 1.274 175.980 174.600 0.178 0.000 1.031 110 S CA 0.086 58.390 58.200 0.172 0.000 1.014 110 S CB -0.026 63.263 63.200 0.149 0.000 0.918 110 S HN 0.442 nan 8.310 nan 0.000 0.519 111 T N -1.567 113.122 114.554 0.225 0.000 2.942 111 T HA 0.342 4.637 4.350 -0.092 0.000 0.265 111 T C 1.876 176.614 174.700 0.064 0.000 1.062 111 T CA 1.349 63.561 62.100 0.187 0.000 1.139 111 T CB -0.710 68.332 68.868 0.290 0.000 0.883 111 T HN 1.304 nan 8.240 nan 0.000 0.468 112 G N 0.482 109.308 108.800 0.044 0.000 2.194 112 G HA2 -0.174 3.731 3.960 -0.092 0.000 0.236 112 G HA3 -0.174 3.731 3.960 -0.092 0.000 0.236 112 G C 0.525 175.357 174.900 -0.115 0.000 0.987 112 G CA 0.281 45.372 45.100 -0.014 0.000 0.635 112 G HN 0.496 nan 8.290 nan 0.000 0.520 113 L N -0.756 120.292 121.223 -0.292 0.000 2.642 113 L HA 0.551 4.836 4.340 -0.092 0.000 0.233 113 L C 0.816 177.172 176.870 -0.855 0.000 1.077 113 L CA 0.739 55.184 54.840 -0.659 0.000 0.879 113 L CB 0.098 41.544 42.059 -1.021 0.000 1.151 113 L HN 0.199 nan 8.230 nan 0.000 0.495 114 F N -1.344 118.667 119.950 0.102 0.000 2.893 114 F HA 0.251 4.723 4.527 -0.092 0.000 0.340 114 F C 1.689 177.554 175.800 0.108 0.000 1.300 114 F CA -0.183 57.879 58.000 0.103 0.000 1.227 114 F CB -0.841 38.233 39.000 0.123 0.000 1.044 114 F HN -0.088 nan 8.300 nan 0.000 0.512 115 T N -2.193 112.442 114.554 0.136 0.000 3.055 115 T HA 0.240 4.535 4.350 -0.092 0.000 0.265 115 T C 1.123 175.887 174.700 0.108 0.000 1.111 115 T CA 0.374 62.542 62.100 0.114 0.000 1.118 115 T CB -0.123 68.780 68.868 0.058 0.000 0.909 115 T HN 0.255 nan 8.240 nan 0.000 0.501 116 A N 1.904 124.790 122.820 0.109 0.000 2.522 116 A HA 0.282 4.547 4.320 -0.092 0.000 0.256 116 A C 1.583 179.241 177.584 0.123 0.000 1.086 116 A CA -0.251 51.847 52.037 0.101 0.000 0.763 116 A CB 0.066 19.124 19.000 0.096 0.000 1.024 116 A HN 0.466 nan 8.150 nan 0.000 0.502 117 K N 2.587 123.049 120.400 0.103 0.000 2.044 117 K HA -0.242 4.023 4.320 -0.092 0.000 0.210 117 K C 2.041 178.706 176.600 0.109 0.000 1.049 117 K CA 1.827 58.179 56.287 0.109 0.000 0.927 117 K CB -0.234 32.321 32.500 0.092 0.000 0.713 117 K HN 0.816 nan 8.250 nan 0.000 0.443 118 A N 1.046 123.921 122.820 0.091 0.000 1.858 118 A HA -0.144 4.121 4.320 -0.092 0.000 0.216 118 A C 2.355 179.985 177.584 0.078 0.000 1.190 118 A CA 2.122 54.205 52.037 0.077 0.000 0.617 118 A CB -0.978 18.060 19.000 0.064 0.000 0.827 118 A HN 0.514 nan 8.150 nan 0.000 0.443 119 A N 0.032 122.916 122.820 0.107 0.000 1.869 119 A HA -0.007 4.258 4.320 -0.092 0.000 0.218 119 A C 2.513 180.147 177.584 0.084 0.000 1.203 119 A CA 2.828 54.947 52.037 0.137 0.000 0.638 119 A CB -1.314 17.847 19.000 0.268 0.000 0.831 119 A HN 1.329 nan 8.150 nan 0.000 0.450 120 A N -0.914 122.005 122.820 0.164 0.000 2.178 120 A HA -0.116 4.149 4.320 -0.092 0.000 0.218 120 A C 1.753 179.421 177.584 0.141 0.000 1.157 120 A CA 1.681 53.833 52.037 0.191 0.000 0.689 120 A CB -0.540 18.624 19.000 0.274 0.000 0.787 120 A HN 0.677 nan 8.150 nan 0.000 0.465 121 E N -0.554 119.697 120.200 0.085 0.000 2.338 121 E HA -0.035 4.260 4.350 -0.092 0.000 0.197 121 E C 2.036 178.647 176.600 0.018 0.000 1.007 121 E CA 0.511 56.953 56.400 0.070 0.000 0.849 121 E CB -0.286 29.452 29.700 0.063 0.000 0.774 121 E HN 0.633 nan 8.360 nan 0.000 0.506 122 G N 0.923 109.678 108.800 -0.075 0.000 2.476 122 G HA2 -0.313 3.591 3.960 -0.092 0.000 0.218 122 G HA3 -0.313 3.591 3.960 -0.092 0.000 0.218 122 G C 1.172 176.023 174.900 -0.081 0.000 1.164 122 G CA 1.065 46.079 45.100 -0.144 0.000 0.768 122 G HN 0.365 nan 8.290 nan 0.000 0.560 123 H N 0.410 119.549 119.070 0.116 0.000 2.426 123 H HA -0.041 4.460 4.556 -0.091 0.000 0.298 123 H C 2.693 178.122 175.328 0.169 0.000 1.107 123 H CA 1.205 57.397 56.048 0.240 0.000 1.298 123 H CB -0.325 29.458 29.762 0.035 0.000 1.377 123 H HN 0.312 nan 8.280 nan 0.000 0.519 124 L N 0.580 121.902 121.223 0.166 0.000 2.056 124 L HA -0.144 4.141 4.340 -0.092 0.000 0.207 124 L C 2.624 179.535 176.870 0.068 0.000 1.078 124 L CA 0.946 55.835 54.840 0.082 0.000 0.749 124 L CB -0.184 41.901 42.059 0.043 0.000 0.901 124 L HN 0.156 nan 8.230 nan 0.000 0.433 125 R N 0.147 120.679 120.500 0.053 0.000 2.189 125 R HA -0.017 4.268 4.340 -0.092 0.000 0.223 125 R C 2.046 178.372 176.300 0.043 0.000 1.092 125 R CA 1.170 57.286 56.100 0.028 0.000 0.989 125 R CB -0.947 29.353 30.300 0.001 0.000 0.876 125 R HN 0.383 nan 8.270 nan 0.000 0.457 126 G N -0.380 108.482 108.800 0.103 0.000 2.623 126 G HA2 0.151 4.056 3.960 -0.092 0.000 0.214 126 G HA3 0.151 4.056 3.960 -0.092 0.000 0.214 126 G C 0.951 175.951 174.900 0.166 0.000 1.138 126 G CA 0.692 45.859 45.100 0.113 0.000 0.794 126 G HN 0.491 nan 8.290 nan 0.000 0.535 127 G N -1.501 107.417 108.800 0.197 0.000 2.738 127 G HA2 0.252 4.157 3.960 -0.092 0.000 0.195 127 G HA3 0.252 4.157 3.960 -0.092 0.000 0.195 127 G C 0.424 175.406 174.900 0.137 0.000 1.001 127 G CA 0.108 45.301 45.100 0.156 0.000 0.759 127 G HN 1.026 nan 8.290 nan 0.000 0.494 128 A N 0.722 123.639 122.820 0.161 0.000 2.340 128 A HA 0.713 4.978 4.320 -0.092 0.000 0.268 128 A C 1.356 178.895 177.584 -0.075 0.000 1.100 128 A CA 0.704 52.725 52.037 -0.027 0.000 0.803 128 A CB 0.476 19.330 19.000 -0.244 0.000 1.043 128 A HN 0.893 nan 8.150 nan 0.000 0.488 129 R N 0.544 120.948 120.500 -0.161 0.000 2.189 129 R HA 0.173 4.458 4.340 -0.092 0.000 0.203 129 R C -0.156 176.051 176.300 -0.156 0.000 1.012 129 R CA 0.528 56.527 56.100 -0.167 0.000 1.015 129 R CB 0.139 30.332 30.300 -0.179 0.000 0.938 129 R HN 0.400 nan 8.270 nan 0.000 0.472 130 K N 1.226 121.472 120.400 -0.258 0.000 2.375 130 K HA 0.454 4.719 4.320 -0.092 0.000 0.249 130 K C -1.379 175.143 176.600 -0.131 0.000 0.942 130 K CA -0.954 55.236 56.287 -0.161 0.000 0.806 130 K CB 2.885 35.206 32.500 -0.297 0.000 1.227 130 K HN -0.074 nan 8.250 nan 0.000 0.430 131 V N 1.508 121.411 119.914 -0.018 0.000 2.623 131 V HA 0.321 4.386 4.120 -0.092 0.000 0.304 131 V C -0.617 175.482 176.094 0.007 0.000 1.054 131 V CA -1.043 61.228 62.300 -0.048 0.000 0.882 131 V CB 2.146 33.987 31.823 0.031 0.000 1.002 131 V HN 0.424 nan 8.190 nan 0.000 0.424 132 V N 6.029 125.925 119.914 -0.030 0.000 2.328 132 V HA 0.445 4.509 4.120 -0.092 0.000 0.278 132 V C 0.048 176.152 176.094 0.016 0.000 1.021 132 V CA -0.310 61.984 62.300 -0.011 0.000 0.838 132 V CB 1.390 33.182 31.823 -0.051 0.000 0.999 132 V HN 0.697 nan 8.190 nan 0.000 0.447 133 I N 4.561 125.169 120.570 0.063 0.000 2.322 133 I HA 0.132 4.247 4.170 -0.092 0.000 0.292 133 I C 1.324 177.524 176.117 0.138 0.000 1.060 133 I CA 0.126 61.491 61.300 0.109 0.000 1.309 133 I CB 1.433 39.509 38.000 0.127 0.000 1.415 133 I HN 0.716 nan 8.210 nan 0.000 0.492 134 S N 5.075 120.878 115.700 0.172 0.000 2.942 134 S HA 0.477 4.892 4.470 -0.092 0.000 0.244 134 S C 0.267 175.051 174.600 0.307 0.000 1.011 134 S CA -0.179 58.211 58.200 0.316 0.000 1.102 134 S CB -0.341 63.031 63.200 0.286 0.000 0.812 134 S HN 0.732 nan 8.310 nan 0.000 0.486 135 A N 0.761 123.698 122.820 0.195 0.000 2.599 135 A HA 0.781 5.046 4.320 -0.092 0.000 0.290 135 A C -3.237 174.395 177.584 0.080 0.000 1.101 135 A CA -1.912 50.171 52.037 0.076 0.000 0.674 135 A CB 0.205 19.230 19.000 0.040 0.000 1.277 135 A HN 0.255 nan 8.150 nan 0.000 0.419 136 P HA 0.265 nan 4.420 nan 0.000 0.263 136 P C -0.454 176.873 177.300 0.046 0.000 1.175 136 P CA 0.754 63.875 63.100 0.035 0.000 0.761 136 P CB 0.466 32.171 31.700 0.009 0.000 0.794 137 A N 3.006 125.858 122.820 0.052 0.000 2.292 137 A HA 0.562 4.826 4.320 -0.092 0.000 0.319 137 A C 0.414 178.026 177.584 0.047 0.000 1.206 137 A CA -0.305 51.768 52.037 0.060 0.000 0.835 137 A CB 0.399 19.443 19.000 0.073 0.000 1.164 137 A HN 0.539 nan 8.150 nan 0.000 0.505 138 S N 1.412 117.141 115.700 0.047 0.000 2.652 138 S HA 0.641 5.056 4.470 -0.092 0.000 0.270 138 S C 0.942 175.573 174.600 0.051 0.000 1.243 138 S CA 0.215 58.439 58.200 0.041 0.000 0.999 138 S CB 1.137 64.358 63.200 0.034 0.000 0.973 138 S HN 2.539 nan 8.310 nan 0.000 0.544 139 G N -0.242 108.586 108.800 0.045 0.000 2.131 139 G HA2 0.242 4.147 3.960 -0.092 0.000 0.223 139 G HA3 0.242 4.147 3.960 -0.092 0.000 0.223 139 G C 1.071 176.003 174.900 0.053 0.000 0.990 139 G CA 0.321 45.451 45.100 0.050 0.000 0.671 139 G HN 2.389 nan 8.290 nan 0.000 0.521 140 G N -1.250 107.579 108.800 0.049 0.000 2.136 140 G HA2 0.210 4.115 3.960 -0.092 0.000 0.242 140 G HA3 0.210 4.115 3.960 -0.092 0.000 0.242 140 G C 0.809 175.747 174.900 0.063 0.000 0.989 140 G CA 1.063 46.194 45.100 0.051 0.000 0.682 140 G HN 2.314 nan 8.290 nan 0.000 0.522 141 A N -0.262 122.597 122.820 0.065 0.000 2.477 141 A HA 0.593 4.858 4.320 -0.092 0.000 0.246 141 A C 0.729 178.336 177.584 0.040 0.000 1.078 141 A CA 0.782 52.861 52.037 0.071 0.000 0.770 141 A CB 0.376 19.424 19.000 0.079 0.000 1.011 141 A HN 0.883 nan 8.150 nan 0.000 0.494 142 K N 2.258 122.667 120.400 0.014 0.000 2.382 142 K HA 0.193 4.458 4.320 -0.092 0.000 0.286 142 K C -0.240 176.319 176.600 -0.068 0.000 1.062 142 K CA 0.555 56.785 56.287 -0.095 0.000 1.000 142 K CB -0.232 32.021 32.500 -0.411 0.000 0.954 142 K HN 0.587 nan 8.250 nan 0.000 0.470 143 T N 5.996 120.524 114.554 -0.043 0.000 2.794 143 T HA 0.338 4.633 4.350 -0.092 0.000 0.296 143 T C -0.243 174.435 174.700 -0.036 0.000 0.949 143 T CA -0.356 61.732 62.100 -0.019 0.000 1.101 143 T CB 0.127 68.995 68.868 -0.000 0.000 0.905 143 T HN 0.409 nan 8.240 nan 0.000 0.516 144 L N 3.427 124.634 121.223 -0.026 0.000 2.386 144 L HA 0.703 4.988 4.340 -0.092 0.000 0.271 144 L C -0.693 176.160 176.870 -0.029 0.000 0.993 144 L CA -1.117 53.705 54.840 -0.030 0.000 0.819 144 L CB 2.114 44.157 42.059 -0.028 0.000 1.294 144 L HN 0.315 nan 8.230 nan 0.000 0.414 145 V N 3.625 123.519 119.914 -0.032 0.000 2.487 145 V HA 0.395 4.460 4.120 -0.092 0.000 0.298 145 V C 0.205 176.269 176.094 -0.049 0.000 1.028 145 V CA -0.669 61.605 62.300 -0.042 0.000 0.860 145 V CB 1.914 33.716 31.823 -0.034 0.000 0.991 145 V HN 0.645 nan 8.190 nan 0.000 0.427 146 M N 3.365 122.897 119.600 -0.113 0.000 2.252 146 M HA 0.276 4.701 4.480 -0.092 0.000 0.348 146 M C 1.434 177.697 176.300 -0.062 0.000 1.334 146 M CA 1.246 56.420 55.300 -0.210 0.000 1.071 146 M CB -0.342 32.044 32.600 -0.355 0.000 1.763 146 M HN 1.081 nan 8.290 nan 0.000 0.452 147 G N 2.484 111.370 108.800 0.143 0.000 2.241 147 G HA2 -0.212 3.693 3.960 -0.092 0.000 0.244 147 G HA3 -0.212 3.693 3.960 -0.092 0.000 0.244 147 G C 0.532 175.386 174.900 -0.076 0.000 0.998 147 G CA 0.322 45.480 45.100 0.096 0.000 0.621 147 G HN 0.530 nan 8.290 nan 0.000 0.519 148 V N 0.930 120.734 119.914 -0.182 0.000 2.721 148 V HA 0.216 4.281 4.120 -0.092 0.000 0.236 148 V C 1.695 177.565 176.094 -0.373 0.000 1.116 148 V CA 1.926 63.908 62.300 -0.531 0.000 1.148 148 V CB 0.165 31.819 31.823 -0.281 0.000 0.886 148 V HN 0.684 nan 8.190 nan 0.000 0.490 149 N N 0.095 118.692 118.700 -0.170 0.000 2.116 149 N HA -0.009 4.675 4.740 -0.092 0.000 0.230 149 N C 1.189 176.623 175.510 -0.127 0.000 1.326 149 N CA 0.569 53.547 53.050 -0.119 0.000 0.867 149 N CB -0.780 37.670 38.487 -0.062 0.000 1.174 149 N HN 0.705 nan 8.380 nan 0.000 0.506 150 H N -0.798 118.155 119.070 -0.195 0.000 2.518 150 H HA 0.014 4.515 4.556 -0.091 0.000 0.292 150 H C 0.800 175.941 175.328 -0.311 0.000 1.068 150 H CA 1.581 57.447 56.048 -0.303 0.000 1.275 150 H CB -0.607 28.850 29.762 -0.508 0.000 1.375 150 H HN 0.379 nan 8.280 nan 0.000 0.563 151 H N 0.281 119.020 119.070 -0.552 0.000 2.559 151 H HA 0.025 4.525 4.556 -0.093 0.000 0.273 151 H C 1.281 176.630 175.328 0.034 0.000 1.000 151 H CA 0.836 56.769 56.048 -0.192 0.000 1.195 151 H CB 0.265 29.872 29.762 -0.258 0.000 1.368 151 H HN 0.639 nan 8.280 nan 0.000 0.592 152 E N 0.137 120.402 120.200 0.109 0.000 2.482 152 E HA -0.115 4.180 4.350 -0.092 0.000 0.196 152 E C -0.284 176.440 176.600 0.206 0.000 1.047 152 E CA -0.129 56.345 56.400 0.124 0.000 0.869 152 E CB 0.106 29.840 29.700 0.056 0.000 0.836 152 E HN 0.445 nan 8.360 nan 0.000 0.520 153 Y N 2.471 122.856 120.300 0.141 0.000 2.620 153 Y HA 0.032 4.528 4.550 -0.090 0.000 0.330 153 Y C -0.245 175.847 175.900 0.320 0.000 1.186 153 Y CA -0.359 57.879 58.100 0.231 0.000 1.467 153 Y CB 0.272 38.865 38.460 0.222 0.000 1.262 153 Y HN -0.206 nan 8.280 nan 0.000 0.550 154 N N 8.547 127.141 118.700 -0.177 0.000 2.524 154 N HA 0.347 5.032 4.740 -0.092 0.000 0.261 154 N C -2.281 172.719 175.510 -0.851 0.000 0.998 154 N CA -2.629 50.110 53.050 -0.519 0.000 0.915 154 N CB 1.797 40.009 38.487 -0.458 0.000 1.187 154 N HN 0.296 nan 8.380 nan 0.000 0.507 155 P HA -0.201 nan 4.420 nan 0.000 0.218 155 P C 1.014 178.192 177.300 -0.202 0.000 1.150 155 P CA 1.531 64.416 63.100 -0.358 0.000 0.841 155 P CB 0.274 31.913 31.700 -0.100 0.000 0.784 156 S N -2.010 113.552 115.700 -0.232 0.000 2.478 156 S HA 0.016 4.431 4.470 -0.092 0.000 0.222 156 S C 1.561 176.050 174.600 -0.186 0.000 1.008 156 S CA 0.363 58.514 58.200 -0.082 0.000 0.928 156 S CB -0.481 62.676 63.200 -0.071 0.000 0.781 156 S HN 0.145 nan 8.310 nan 0.000 0.518 157 E N 0.518 120.404 120.200 -0.524 0.000 2.434 157 E HA 0.133 4.428 4.350 -0.092 0.000 0.207 157 E C -0.396 175.756 176.600 -0.746 0.000 0.929 157 E CA 0.193 56.255 56.400 -0.564 0.000 1.001 157 E CB -0.005 29.360 29.700 -0.558 0.000 1.016 157 E HN 0.727 nan 8.360 nan 0.000 0.502 158 H N 0.224 118.915 119.070 -0.632 0.000 2.623 158 H HA 0.334 4.835 4.556 -0.091 0.000 0.299 158 H C -0.018 175.086 175.328 -0.373 0.000 1.052 158 H CA -0.164 55.658 56.048 -0.376 0.000 1.231 158 H CB 0.694 30.385 29.762 -0.119 0.000 1.389 158 H HN 0.127 nan 8.280 nan 0.000 0.469 159 H N 0.932 120.133 119.070 0.219 0.000 3.266 159 H HA 0.200 4.701 4.556 -0.092 0.000 0.246 159 H C -0.191 175.214 175.328 0.129 0.000 0.998 159 H CA -0.103 56.035 56.048 0.150 0.000 1.152 159 H CB 1.170 30.971 29.762 0.064 0.000 1.466 159 H HN 0.257 nan 8.280 nan 0.000 0.481 160 V N 3.472 123.519 119.914 0.220 0.000 2.304 160 V HA 0.294 4.359 4.120 -0.092 0.000 0.278 160 V C -0.281 175.895 176.094 0.137 0.000 1.018 160 V CA -0.804 61.594 62.300 0.164 0.000 0.814 160 V CB 1.215 33.132 31.823 0.156 0.000 1.021 160 V HN 0.224 nan 8.190 nan 0.000 0.440 161 V N 2.176 122.158 119.914 0.114 0.000 2.769 161 V HA 0.843 4.908 4.120 -0.092 0.000 0.312 161 V C 0.051 176.178 176.094 0.056 0.000 1.058 161 V CA -0.473 61.872 62.300 0.074 0.000 0.952 161 V CB 2.081 33.943 31.823 0.064 0.000 1.019 161 V HN 0.658 nan 8.190 nan 0.000 0.445 162 S N 1.817 117.544 115.700 0.044 0.000 2.541 162 S HA 0.379 4.794 4.470 -0.092 0.000 0.283 162 S C 0.528 175.153 174.600 0.042 0.000 1.196 162 S CA -0.397 57.838 58.200 0.058 0.000 1.062 162 S CB 0.949 64.185 63.200 0.060 0.000 1.009 162 S HN 0.986 nan 8.310 nan 0.000 0.502 163 N N 2.985 121.728 118.700 0.072 0.000 2.314 163 N HA 0.351 5.036 4.740 -0.092 0.000 0.200 163 N C 0.487 176.110 175.510 0.189 0.000 1.135 163 N CA 0.813 53.894 53.050 0.050 0.000 0.835 163 N CB -0.327 38.104 38.487 -0.092 0.000 0.989 163 N HN 0.975 nan 8.380 nan 0.000 0.478 164 A N -0.892 122.024 122.820 0.160 0.000 6.225 164 A HA -0.153 4.111 4.320 -0.092 0.000 0.246 164 A C 0.242 177.915 177.584 0.148 0.000 2.218 164 A CA 0.489 52.603 52.037 0.128 0.000 0.703 164 A CB -2.089 16.964 19.000 0.088 0.000 0.991 164 A HN 0.768 nan 8.150 nan 0.000 0.360 165 S N -1.316 114.402 115.700 0.030 0.000 2.722 165 S HA 0.512 4.927 4.470 -0.092 0.000 0.292 165 S C 1.481 175.981 174.600 -0.168 0.000 1.135 165 S CA 0.205 58.315 58.200 -0.150 0.000 1.003 165 S CB 0.934 64.078 63.200 -0.094 0.000 1.067 165 S HN 2.448 nan 8.310 nan 0.000 0.546 166 C N -0.023 119.055 119.300 -0.370 0.000 2.413 166 C HA -0.034 4.371 4.460 -0.092 0.000 0.277 166 C C 2.419 177.326 174.990 -0.138 0.000 1.265 166 C CA 1.261 60.239 59.018 -0.067 0.000 1.752 166 C CB -2.272 25.526 27.740 0.097 0.000 1.998 166 C HN 0.893 nan 8.230 nan 0.000 0.489 167 T N 1.230 115.726 114.554 -0.097 0.000 2.777 167 T HA -0.105 4.190 4.350 -0.092 0.000 0.266 167 T C 1.892 176.429 174.700 -0.273 0.000 1.040 167 T CA 2.308 64.238 62.100 -0.284 0.000 1.141 167 T CB -0.703 68.192 68.868 0.046 0.000 0.868 167 T HN 0.686 nan 8.240 nan 0.000 0.444 168 T N 2.563 117.041 114.554 -0.127 0.000 2.746 168 T HA -0.097 4.198 4.350 -0.092 0.000 0.267 168 T C 1.983 176.631 174.700 -0.088 0.000 1.039 168 T CA 0.855 62.905 62.100 -0.083 0.000 1.142 168 T CB -0.372 68.478 68.868 -0.030 0.000 0.866 168 T HN 0.366 nan 8.240 nan 0.000 0.444 169 N N 0.367 119.031 118.700 -0.060 0.000 2.289 169 N HA -0.095 4.590 4.740 -0.092 0.000 0.184 169 N C 2.090 177.534 175.510 -0.111 0.000 1.016 169 N CA 0.782 53.814 53.050 -0.029 0.000 0.872 169 N CB -0.302 38.248 38.487 0.105 0.000 0.973 169 N HN 0.396 nan 8.380 nan 0.000 0.433 170 C N 0.516 119.637 119.300 -0.298 0.000 2.500 170 C HA 0.133 4.538 4.460 -0.092 0.000 0.279 170 C C 2.648 177.524 174.990 -0.189 0.000 1.288 170 C CA -0.029 58.786 59.018 -0.339 0.000 1.710 170 C CB -1.122 26.097 27.740 -0.868 0.000 2.052 170 C HN 0.375 nan 8.230 nan 0.000 0.488 171 L N 0.972 122.078 121.223 -0.195 0.000 2.044 171 L HA 0.039 4.324 4.340 -0.092 0.000 0.205 171 L C 2.841 179.664 176.870 -0.079 0.000 1.075 171 L CA 1.807 56.575 54.840 -0.120 0.000 0.747 171 L CB -0.811 41.184 42.059 -0.106 0.000 0.903 171 L HN 0.442 nan 8.230 nan 0.000 0.435 172 A N 0.726 123.509 122.820 -0.063 0.000 1.908 172 A HA -0.143 4.122 4.320 -0.092 0.000 0.218 172 A C -0.262 177.328 177.584 0.010 0.000 1.181 172 A CA 1.655 53.676 52.037 -0.027 0.000 0.627 172 A CB -1.831 17.152 19.000 -0.028 0.000 0.818 172 A HN 0.371 nan 8.150 nan 0.000 0.445 173 P HA -0.147 nan 4.420 nan 0.000 0.216 173 P C 1.358 178.683 177.300 0.042 0.000 1.150 173 P CA 0.862 63.990 63.100 0.048 0.000 0.837 173 P CB -0.096 31.617 31.700 0.022 0.000 0.786 174 I N -1.018 119.537 120.570 -0.024 0.000 2.142 174 I HA -0.164 3.951 4.170 -0.092 0.000 0.240 174 I C 2.260 178.305 176.117 -0.120 0.000 1.078 174 I CA 1.635 62.880 61.300 -0.092 0.000 1.343 174 I CB -1.556 36.373 38.000 -0.119 0.000 1.046 174 I HN -0.122 nan 8.210 nan 0.000 0.405 175 V N 0.550 120.404 119.914 -0.100 0.000 2.407 175 V HA -0.282 3.783 4.120 -0.092 0.000 0.248 175 V C 2.593 178.676 176.094 -0.019 0.000 1.055 175 V CA 1.796 64.026 62.300 -0.117 0.000 1.049 175 V CB -1.064 30.707 31.823 -0.086 0.000 0.662 175 V HN 0.497 nan 8.190 nan 0.000 0.455 176 H N -0.003 119.044 119.070 -0.039 0.000 2.293 176 H HA -0.147 4.352 4.556 -0.095 0.000 0.300 176 H C 2.329 177.694 175.328 0.062 0.000 1.082 176 H CA 2.241 58.300 56.048 0.018 0.000 1.308 176 H CB 0.164 29.958 29.762 0.053 0.000 1.375 176 H HN 0.270 nan 8.280 nan 0.000 0.495 177 V N 1.605 121.549 119.914 0.049 0.000 2.287 177 V HA -0.297 3.768 4.120 -0.092 0.000 0.248 177 V C 3.037 179.155 176.094 0.039 0.000 1.053 177 V CA 1.719 64.047 62.300 0.046 0.000 1.027 177 V CB -0.758 31.071 31.823 0.010 0.000 0.646 177 V HN 0.351 nan 8.190 nan 0.000 0.447 178 L N -0.461 120.749 121.223 -0.023 0.000 1.997 178 L HA -0.237 4.048 4.340 -0.092 0.000 0.216 178 L C 2.500 179.429 176.870 0.097 0.000 1.074 178 L CA 1.712 56.571 54.840 0.031 0.000 0.763 178 L CB -0.759 41.139 42.059 -0.268 0.000 0.890 178 L HN 0.209 nan 8.230 nan 0.000 0.434 179 V N -0.231 119.672 119.914 -0.020 0.000 2.261 179 V HA -0.320 3.745 4.120 -0.092 0.000 0.246 179 V C 2.505 178.542 176.094 -0.095 0.000 1.047 179 V CA 2.090 64.367 62.300 -0.038 0.000 1.015 179 V CB -0.520 31.277 31.823 -0.042 0.000 0.642 179 V HN 0.430 nan 8.190 nan 0.000 0.446 180 K N -0.388 119.901 120.400 -0.185 0.000 2.155 180 K HA -0.130 4.135 4.320 -0.092 0.000 0.203 180 K C 1.832 178.325 176.600 -0.179 0.000 1.052 180 K CA 0.973 57.110 56.287 -0.249 0.000 0.948 180 K CB 0.031 32.246 32.500 -0.476 0.000 0.728 180 K HN 0.333 nan 8.250 nan 0.000 0.448 181 E N -0.458 119.680 120.200 -0.104 0.000 2.502 181 E HA 0.005 4.299 4.350 -0.092 0.000 0.194 181 E C 0.937 177.247 176.600 -0.485 0.000 1.062 181 E CA 0.743 57.036 56.400 -0.178 0.000 0.867 181 E CB 0.574 30.299 29.700 0.042 0.000 0.888 181 E HN 0.590 nan 8.360 nan 0.000 0.510 182 G N 0.507 109.111 108.800 -0.327 0.000 2.175 182 G HA2 -0.325 3.580 3.960 -0.092 0.000 0.244 182 G HA3 -0.325 3.580 3.960 -0.092 0.000 0.244 182 G C 0.825 175.555 174.900 -0.282 0.000 0.982 182 G CA 0.313 45.226 45.100 -0.311 0.000 0.641 182 G HN 0.295 nan 8.290 nan 0.000 0.527 183 F N 1.299 121.249 119.950 0.001 0.000 2.163 183 F HA 0.371 4.841 4.527 -0.094 0.000 0.297 183 F C 2.180 178.038 175.800 0.097 0.000 1.094 183 F CA 1.920 59.954 58.000 0.056 0.000 1.290 183 F CB -0.668 38.375 39.000 0.071 0.000 1.017 183 F HN 1.098 nan 8.300 nan 0.000 0.483 184 G N 0.038 108.980 108.800 0.236 0.000 2.846 184 G HA2 -0.058 3.847 3.960 -0.092 0.000 0.660 184 G HA3 -0.058 3.847 3.960 -0.092 0.000 0.660 184 G C -1.244 173.792 174.900 0.226 0.000 1.464 184 G CA -0.630 44.564 45.100 0.157 0.000 0.891 184 G HN 0.249 nan 8.290 nan 0.000 0.552 185 V N 1.785 121.791 119.914 0.153 0.000 2.483 185 V HA 0.393 4.458 4.120 -0.092 0.000 0.297 185 V C 1.044 177.233 176.094 0.158 0.000 1.027 185 V CA -0.320 62.104 62.300 0.207 0.000 0.855 185 V CB 1.363 33.226 31.823 0.066 0.000 0.995 185 V HN 0.906 nan 8.190 nan 0.000 0.424 186 Q N 2.107 122.014 119.800 0.178 0.000 2.036 186 Q HA 0.104 4.389 4.340 -0.092 0.000 0.195 186 Q C 0.426 176.484 176.000 0.097 0.000 0.971 186 Q CA 1.320 57.191 55.803 0.113 0.000 0.826 186 Q CB 0.382 29.179 28.738 0.099 0.000 0.896 186 Q HN 0.880 nan 8.270 nan 0.000 0.449 187 T N -1.982 112.639 114.554 0.111 0.000 2.883 187 T HA 0.726 5.021 4.350 -0.092 0.000 0.301 187 T C -0.484 174.282 174.700 0.110 0.000 1.158 187 T CA -0.673 61.480 62.100 0.088 0.000 1.007 187 T CB 2.166 71.073 68.868 0.066 0.000 1.186 187 T HN 0.264 nan 8.240 nan 0.000 0.499 188 G N 0.422 109.270 108.800 0.081 0.000 2.759 188 G HA2 0.607 4.512 3.960 -0.092 0.000 0.297 188 G HA3 0.607 4.512 3.960 -0.092 0.000 0.297 188 G C -1.912 173.015 174.900 0.044 0.000 1.434 188 G CA -0.875 44.275 45.100 0.084 0.000 0.980 188 G HN 0.816 nan 8.290 nan 0.000 0.531 189 L N 1.121 122.362 121.223 0.031 0.000 2.362 189 L HA 0.796 5.081 4.340 -0.092 0.000 0.271 189 L C -0.057 176.833 176.870 0.032 0.000 1.002 189 L CA -1.061 53.798 54.840 0.031 0.000 0.818 189 L CB 2.320 44.402 42.059 0.038 0.000 1.298 189 L HN 0.774 nan 8.230 nan 0.000 0.420 190 M N 0.758 120.378 119.600 0.033 0.000 2.464 190 M HA 0.676 5.101 4.480 -0.092 0.000 0.308 190 M C -1.013 175.321 176.300 0.057 0.000 1.127 190 M CA -0.065 55.256 55.300 0.034 0.000 0.913 190 M CB 2.217 34.826 32.600 0.015 0.000 1.689 190 M HN 0.251 nan 8.290 nan 0.000 0.445 191 T N 1.629 116.228 114.554 0.075 0.000 2.824 191 T HA 0.557 4.852 4.350 -0.092 0.000 0.282 191 T C -1.003 173.766 174.700 0.115 0.000 0.993 191 T CA -0.521 61.658 62.100 0.131 0.000 0.967 191 T CB 1.624 70.612 68.868 0.200 0.000 0.960 191 T HN 0.810 nan 8.240 nan 0.000 0.441 192 T N 3.539 118.185 114.554 0.153 0.000 2.758 192 T HA 0.556 4.851 4.350 -0.092 0.000 0.285 192 T C -0.284 174.536 174.700 0.200 0.000 0.981 192 T CA -0.631 61.572 62.100 0.172 0.000 0.965 192 T CB -0.149 68.884 68.868 0.275 0.000 0.927 192 T HN 0.327 nan 8.240 nan 0.000 0.448 193 I N 6.436 127.060 120.570 0.090 0.000 2.322 193 I HA 0.288 4.403 4.170 -0.092 0.000 0.292 193 I C 0.581 176.715 176.117 0.029 0.000 1.060 193 I CA -0.230 61.117 61.300 0.078 0.000 1.309 193 I CB 0.326 38.300 38.000 -0.044 0.000 1.415 193 I HN 0.539 nan 8.210 nan 0.000 0.492 194 H N 4.994 124.075 119.070 0.018 0.000 2.489 194 H HA 0.428 4.930 4.556 -0.089 0.000 0.343 194 H C -0.377 174.926 175.328 -0.043 0.000 1.086 194 H CA -0.492 55.539 56.048 -0.029 0.000 1.198 194 H CB 1.736 31.513 29.762 0.025 0.000 1.490 194 H HN 0.485 nan 8.280 nan 0.000 0.504 195 S N 3.768 119.402 115.700 -0.109 0.000 2.563 195 S HA -0.013 4.401 4.470 -0.092 0.000 0.284 195 S C -0.243 174.415 174.600 0.097 0.000 1.331 195 S CA -0.241 57.881 58.200 -0.130 0.000 1.047 195 S CB -0.131 62.920 63.200 -0.248 0.000 0.859 195 S HN 0.440 nan 8.310 nan 0.000 0.514 196 Y N 0.932 121.308 120.300 0.127 0.000 2.385 196 Y HA 0.539 5.036 4.550 -0.089 0.000 0.346 196 Y C 0.810 176.772 175.900 0.104 0.000 1.270 196 Y CA -0.889 57.275 58.100 0.107 0.000 1.472 196 Y CB -0.474 38.026 38.460 0.067 0.000 1.354 196 Y HN 0.626 nan 8.280 nan 0.000 0.611 197 T N -2.973 111.792 114.554 0.352 0.000 2.804 197 T HA 0.677 4.972 4.350 -0.092 0.000 0.290 197 T C 0.875 175.676 174.700 0.168 0.000 1.099 197 T CA -0.614 61.621 62.100 0.225 0.000 1.011 197 T CB 1.202 70.155 68.868 0.142 0.000 1.291 197 T HN 0.906 nan 8.240 nan 0.000 0.523 198 A N 0.671 123.560 122.820 0.116 0.000 1.978 198 A HA 0.001 4.266 4.320 -0.092 0.000 0.220 198 A C 2.273 179.886 177.584 0.049 0.000 1.170 198 A CA 2.286 54.370 52.037 0.078 0.000 0.636 198 A CB -1.753 17.286 19.000 0.065 0.000 0.810 198 A HN 1.120 nan 8.150 nan 0.000 0.448 199 T N -2.034 112.545 114.554 0.042 0.000 3.072 199 T HA 0.056 4.351 4.350 -0.092 0.000 0.266 199 T C 0.958 175.668 174.700 0.018 0.000 1.127 199 T CA 0.489 62.602 62.100 0.022 0.000 1.107 199 T CB -0.169 68.706 68.868 0.011 0.000 0.910 199 T HN 0.588 nan 8.240 nan 0.000 0.513 200 Q N 0.618 120.433 119.800 0.025 0.000 2.308 200 Q HA 0.535 4.820 4.340 -0.092 0.000 0.207 200 Q C -0.793 175.187 176.000 -0.032 0.000 1.035 200 Q CA -0.555 55.250 55.803 0.004 0.000 1.008 200 Q CB 0.699 29.451 28.738 0.025 0.000 1.168 200 Q HN 0.122 nan 8.270 nan 0.000 0.565 201 K N -0.338 120.027 120.400 -0.057 0.000 2.324 201 K HA 0.166 4.431 4.320 -0.092 0.000 0.253 201 K C 0.598 177.130 176.600 -0.113 0.000 0.932 201 K CA -0.192 56.055 56.287 -0.066 0.000 0.799 201 K CB 1.604 34.080 32.500 -0.041 0.000 1.154 201 K HN 0.681 nan 8.250 nan 0.000 0.425 202 T N -1.504 112.984 114.554 -0.109 0.000 2.720 202 T HA -0.091 4.204 4.350 -0.092 0.000 0.268 202 T C 0.986 175.634 174.700 -0.087 0.000 1.037 202 T CA 1.215 63.242 62.100 -0.122 0.000 1.144 202 T CB -0.454 68.364 68.868 -0.084 0.000 0.864 202 T HN 0.338 nan 8.240 nan 0.000 0.444 203 V N -1.718 118.160 119.914 -0.060 0.000 3.074 203 V HA 0.572 4.637 4.120 -0.092 0.000 0.314 203 V C -1.287 174.784 176.094 -0.038 0.000 1.117 203 V CA -1.580 60.694 62.300 -0.044 0.000 1.014 203 V CB 1.648 33.451 31.823 -0.034 0.000 1.057 203 V HN 0.001 nan 8.190 nan 0.000 0.438 204 D N 2.190 122.571 120.400 -0.031 0.000 2.570 204 D HA 0.448 5.032 4.640 -0.092 0.000 0.243 204 D C 0.389 176.666 176.300 -0.038 0.000 1.171 204 D CA 1.702 55.683 54.000 -0.031 0.000 0.879 204 D CB 0.641 41.423 40.800 -0.031 0.000 1.143 204 D HN 1.128 nan 8.370 nan 0.000 0.511 205 G N 0.414 109.190 108.800 -0.039 0.000 2.798 205 G HA2 0.466 4.371 3.960 -0.092 0.000 0.286 205 G HA3 0.466 4.371 3.960 -0.092 0.000 0.286 205 G C -0.823 174.048 174.900 -0.049 0.000 1.389 205 G CA -0.628 44.447 45.100 -0.041 0.000 0.894 205 G HN 0.301 nan 8.290 nan 0.000 0.488 206 V N 0.834 120.719 119.914 -0.049 0.000 2.479 206 V HA 0.464 4.529 4.120 -0.092 0.000 0.281 206 V C 0.500 176.580 176.094 -0.023 0.000 1.031 206 V CA 0.354 62.619 62.300 -0.057 0.000 1.038 206 V CB 1.089 32.880 31.823 -0.054 0.000 0.981 206 V HN 0.661 nan 8.190 nan 0.000 0.478 207 S N 4.028 119.722 115.700 -0.010 0.000 2.356 207 S HA 0.209 4.624 4.470 -0.092 0.000 0.171 207 S C 0.394 175.081 174.600 0.146 0.000 1.399 207 S CA -0.337 57.895 58.200 0.054 0.000 1.225 207 S CB 1.327 64.565 63.200 0.063 0.000 1.271 207 S HN 0.495 nan 8.310 nan 0.000 0.427 208 V N 3.935 123.927 119.914 0.130 0.000 2.667 208 V HA 0.061 4.126 4.120 -0.092 0.000 0.252 208 V C 1.799 178.096 176.094 0.338 0.000 1.065 208 V CA 1.438 63.877 62.300 0.231 0.000 1.083 208 V CB -0.099 31.801 31.823 0.130 0.000 0.692 208 V HN 0.572 nan 8.190 nan 0.000 0.468 209 K N -0.123 120.388 120.400 0.184 0.000 2.404 209 K HA 0.154 4.419 4.320 -0.092 0.000 0.194 209 K C 0.009 176.647 176.600 0.065 0.000 1.023 209 K CA 0.327 56.672 56.287 0.096 0.000 1.094 209 K CB 0.229 32.757 32.500 0.046 0.000 0.841 209 K HN 0.441 nan 8.250 nan 0.000 0.523 210 D N -0.828 119.663 120.400 0.152 0.000 2.584 210 D HA 0.047 4.632 4.640 -0.092 0.000 0.238 210 D C 0.330 176.780 176.300 0.250 0.000 1.302 210 D CA -0.358 53.709 54.000 0.110 0.000 0.884 210 D CB -0.120 40.708 40.800 0.046 0.000 1.456 210 D HN -0.232 nan 8.370 nan 0.000 0.528 211 W N 2.049 123.337 121.300 -0.020 0.000 2.318 211 W HA -0.094 4.511 4.660 -0.092 0.000 0.313 211 W C 2.059 178.570 176.519 -0.014 0.000 1.221 211 W CA 0.788 58.124 57.345 -0.015 0.000 1.266 211 W CB -0.716 28.736 29.460 -0.012 0.000 1.150 211 W HN 0.387 nan 8.180 nan 0.000 0.496 212 R N -0.610 120.024 120.500 0.223 0.000 2.081 212 R HA -0.080 4.205 4.340 -0.092 0.000 0.235 212 R C 2.489 178.837 176.300 0.081 0.000 1.131 212 R CA 1.486 57.657 56.100 0.118 0.000 0.960 212 R CB -1.355 28.984 30.300 0.065 0.000 0.856 212 R HN 0.243 nan 8.270 nan 0.000 0.436 213 G N 0.183 109.025 108.800 0.069 0.000 2.527 213 G HA2 -0.199 3.706 3.960 -0.092 0.000 0.219 213 G HA3 -0.199 3.706 3.960 -0.092 0.000 0.219 213 G C 1.251 176.176 174.900 0.041 0.000 1.117 213 G CA 0.799 45.926 45.100 0.045 0.000 0.759 213 G HN 0.475 nan 8.290 nan 0.000 0.556 214 G N -0.338 108.494 108.800 0.054 0.000 2.777 214 G HA2 0.096 4.001 3.960 -0.092 0.000 0.211 214 G HA3 0.096 4.001 3.960 -0.092 0.000 0.211 214 G C 0.939 175.842 174.900 0.004 0.000 1.149 214 G CA -0.450 44.664 45.100 0.023 0.000 0.785 214 G HN 0.191 nan 8.290 nan 0.000 0.536 215 R N 0.531 121.042 120.500 0.018 0.000 2.500 215 R HA 0.490 4.775 4.340 -0.092 0.000 0.275 215 R C 0.280 176.577 176.300 -0.005 0.000 1.051 215 R CA -0.495 55.611 56.100 0.009 0.000 1.088 215 R CB 0.635 30.953 30.300 0.030 0.000 1.063 215 R HN 0.068 nan 8.270 nan 0.000 0.511 216 A N 1.592 124.403 122.820 -0.015 0.000 2.563 216 A HA 0.157 4.422 4.320 -0.092 0.000 0.256 216 A C 1.301 178.862 177.584 -0.039 0.000 1.056 216 A CA 0.799 52.813 52.037 -0.038 0.000 0.775 216 A CB -0.090 18.893 19.000 -0.028 0.000 0.973 216 A HN 0.856 nan 8.150 nan 0.000 0.516 217 A N 3.017 125.774 122.820 -0.105 0.000 1.970 217 A HA 0.281 4.546 4.320 -0.092 0.000 0.216 217 A C 2.007 179.568 177.584 -0.038 0.000 1.170 217 A CA 1.623 53.597 52.037 -0.106 0.000 0.645 217 A CB -0.289 18.543 19.000 -0.280 0.000 0.816 217 A HN 1.718 nan 8.150 nan 0.000 0.447 218 A N -0.468 122.272 122.820 -0.135 0.000 2.345 218 A HA 0.414 4.679 4.320 -0.092 0.000 0.225 218 A C 1.203 178.841 177.584 0.090 0.000 1.243 218 A CA 0.904 52.974 52.037 0.055 0.000 0.875 218 A CB -0.288 18.690 19.000 -0.037 0.000 0.929 218 A HN 1.026 nan 8.150 nan 0.000 0.502 219 V N -4.046 115.900 119.914 0.054 0.000 3.276 219 V HA 0.396 4.461 4.120 -0.092 0.000 0.319 219 V C -0.448 175.681 176.094 0.058 0.000 1.476 219 V CA -0.632 61.698 62.300 0.051 0.000 1.097 219 V CB -0.574 31.264 31.823 0.026 0.000 0.988 219 V HN 0.275 nan 8.190 nan 0.000 0.473 220 N N 0.840 119.587 118.700 0.079 0.000 2.229 220 N HA 0.635 5.320 4.740 -0.092 0.000 0.298 220 N C -1.132 174.447 175.510 0.114 0.000 1.114 220 N CA -0.415 52.685 53.050 0.084 0.000 0.776 220 N CB 2.894 41.424 38.487 0.071 0.000 1.501 220 N HN 0.207 nan 8.380 nan 0.000 0.474 221 I N 2.357 122.997 120.570 0.116 0.000 2.352 221 I HA 0.334 4.449 4.170 -0.092 0.000 0.290 221 I C 0.075 176.302 176.117 0.182 0.000 1.036 221 I CA -0.139 61.258 61.300 0.162 0.000 1.336 221 I CB 0.547 38.637 38.000 0.150 0.000 1.407 221 I HN 0.257 nan 8.210 nan 0.000 0.497 222 I N 8.713 129.395 120.570 0.185 0.000 2.437 222 I HA 0.320 4.435 4.170 -0.092 0.000 0.279 222 I C -2.363 173.781 176.117 0.045 0.000 1.028 222 I CA -2.021 59.348 61.300 0.115 0.000 1.142 222 I CB 1.394 39.447 38.000 0.087 0.000 1.266 222 I HN 0.253 nan 8.210 nan 0.000 0.461 223 P HA 0.161 nan 4.420 nan 0.000 0.272 223 P C -0.568 176.586 177.300 -0.243 0.000 1.230 223 P CA -0.243 62.638 63.100 -0.366 0.000 0.788 223 P CB 0.983 32.470 31.700 -0.354 0.000 0.949 224 S N -0.137 115.376 115.700 -0.312 0.000 2.542 224 S HA 0.436 4.851 4.470 -0.092 0.000 0.276 224 S C -0.870 173.614 174.600 -0.194 0.000 1.148 224 S CA -0.614 57.471 58.200 -0.191 0.000 0.886 224 S CB 0.329 63.443 63.200 -0.143 0.000 1.109 224 S HN 0.534 nan 8.310 nan 0.000 0.458 225 T N 1.790 116.259 114.554 -0.142 0.000 2.937 225 T HA 0.432 4.727 4.350 -0.092 0.000 0.316 225 T C 0.286 174.928 174.700 -0.097 0.000 1.079 225 T CA -0.144 61.890 62.100 -0.110 0.000 1.131 225 T CB 0.856 69.671 68.868 -0.088 0.000 1.000 225 T HN 0.640 nan 8.240 nan 0.000 0.549 226 T N 0.342 114.851 114.554 -0.075 0.000 2.893 226 T HA 0.605 4.900 4.350 -0.092 0.000 0.293 226 T C 1.214 175.889 174.700 -0.041 0.000 1.027 226 T CA -0.146 61.919 62.100 -0.058 0.000 0.988 226 T CB 1.284 70.126 68.868 -0.043 0.000 1.043 226 T HN 0.818 nan 8.240 nan 0.000 0.461 227 G N 1.436 110.215 108.800 -0.036 0.000 2.880 227 G HA2 0.293 4.198 3.960 -0.092 0.000 0.209 227 G HA3 0.293 4.198 3.960 -0.092 0.000 0.209 227 G C 1.597 176.485 174.900 -0.020 0.000 1.157 227 G CA 0.692 45.776 45.100 -0.026 0.000 0.779 227 G HN 0.919 nan 8.290 nan 0.000 0.539 228 A N 1.377 124.183 122.820 -0.022 0.000 1.917 228 A HA 0.130 4.395 4.320 -0.092 0.000 0.219 228 A C 2.749 180.319 177.584 -0.023 0.000 1.182 228 A CA 2.368 54.391 52.037 -0.023 0.000 0.633 228 A CB -0.666 18.322 19.000 -0.020 0.000 0.819 228 A HN 0.678 nan 8.150 nan 0.000 0.448 229 A N -0.472 122.338 122.820 -0.018 0.000 1.897 229 A HA -0.074 4.191 4.320 -0.092 0.000 0.215 229 A C 2.092 179.670 177.584 -0.011 0.000 1.181 229 A CA 1.599 53.627 52.037 -0.015 0.000 0.620 229 A CB -0.379 18.616 19.000 -0.008 0.000 0.821 229 A HN 0.540 nan 8.150 nan 0.000 0.443 230 K N 0.020 120.414 120.400 -0.009 0.000 2.057 230 K HA -0.074 4.191 4.320 -0.092 0.000 0.207 230 K C 2.232 178.830 176.600 -0.004 0.000 1.049 230 K CA 1.157 57.441 56.287 -0.005 0.000 0.931 230 K CB -0.374 32.123 32.500 -0.006 0.000 0.714 230 K HN 0.415 nan 8.250 nan 0.000 0.440 231 A N 1.215 124.030 122.820 -0.007 0.000 1.978 231 A HA -0.145 4.120 4.320 -0.092 0.000 0.220 231 A C 2.341 179.922 177.584 -0.005 0.000 1.170 231 A CA 1.448 53.482 52.037 -0.005 0.000 0.636 231 A CB -0.736 18.261 19.000 -0.006 0.000 0.810 231 A HN 0.093 nan 8.150 nan 0.000 0.448 232 V N -0.156 119.752 119.914 -0.010 0.000 2.469 232 V HA -0.213 3.852 4.120 -0.092 0.000 0.251 232 V C 2.652 178.746 176.094 -0.001 0.000 1.064 232 V CA 1.844 64.139 62.300 -0.009 0.000 1.066 232 V CB -1.248 30.565 31.823 -0.017 0.000 0.667 232 V HN 0.643 nan 8.190 nan 0.000 0.461 233 G N -1.199 107.602 108.800 0.001 0.000 2.559 233 G HA2 -0.168 3.737 3.960 -0.092 0.000 0.216 233 G HA3 -0.168 3.737 3.960 -0.092 0.000 0.216 233 G C 1.469 176.374 174.900 0.008 0.000 1.126 233 G CA 0.570 45.674 45.100 0.007 0.000 0.778 233 G HN 0.463 nan 8.290 nan 0.000 0.543 234 M N -0.232 119.371 119.600 0.005 0.000 2.276 234 M HA 0.058 4.483 4.480 -0.092 0.000 0.262 234 M C 2.586 178.888 176.300 0.002 0.000 1.098 234 M CA 0.682 55.985 55.300 0.005 0.000 1.167 234 M CB -0.063 32.539 32.600 0.003 0.000 1.337 234 M HN 0.049 nan 8.290 nan 0.000 0.446 235 V N 0.678 120.591 119.914 -0.001 0.000 2.358 235 V HA -0.117 3.948 4.120 -0.092 0.000 0.246 235 V C 1.193 177.290 176.094 0.004 0.000 1.047 235 V CA 1.184 63.480 62.300 -0.007 0.000 1.035 235 V CB -0.461 31.354 31.823 -0.014 0.000 0.658 235 V HN 0.389 nan 8.190 nan 0.000 0.452 236 I N 0.379 120.959 120.570 0.017 0.000 2.595 236 I HA 0.241 4.356 4.170 -0.092 0.000 0.275 236 I C -2.051 174.082 176.117 0.027 0.000 1.092 236 I CA -1.613 59.710 61.300 0.038 0.000 1.145 236 I CB 1.687 39.722 38.000 0.059 0.000 1.276 236 I HN 0.087 nan 8.210 nan 0.000 0.497 237 P HA -0.166 nan 4.420 nan 0.000 0.218 237 P C 1.732 179.043 177.300 0.019 0.000 1.149 237 P CA 1.194 64.305 63.100 0.018 0.000 0.817 237 P CB 0.150 31.860 31.700 0.017 0.000 0.785 238 S N -0.980 114.732 115.700 0.021 0.000 2.440 238 S HA -0.177 4.238 4.470 -0.092 0.000 0.240 238 S C 1.708 176.321 174.600 0.021 0.000 1.014 238 S CA 1.906 60.118 58.200 0.019 0.000 0.980 238 S CB -1.961 61.250 63.200 0.018 0.000 0.775 238 S HN 0.348 nan 8.310 nan 0.000 0.499 239 T N -2.437 112.130 114.554 0.020 0.000 3.069 239 T HA 0.256 4.551 4.350 -0.092 0.000 0.252 239 T C 0.385 175.095 174.700 0.017 0.000 1.053 239 T CA -0.354 61.757 62.100 0.019 0.000 0.964 239 T CB -0.296 68.580 68.868 0.013 0.000 1.005 239 T HN 0.330 nan 8.240 nan 0.000 0.532 240 Q N 1.313 121.122 119.800 0.016 0.000 2.269 240 Q HA 0.385 4.670 4.340 -0.092 0.000 0.300 240 Q C 1.526 177.535 176.000 0.015 0.000 1.070 240 Q CA 1.706 57.517 55.803 0.014 0.000 0.957 240 Q CB -0.399 28.347 28.738 0.014 0.000 1.131 240 Q HN 0.603 nan 8.270 nan 0.000 0.377 241 G N 3.715 112.523 108.800 0.014 0.000 2.212 241 G HA2 -0.359 3.546 3.960 -0.092 0.000 0.266 241 G HA3 -0.359 3.546 3.960 -0.092 0.000 0.266 241 G C 0.703 175.615 174.900 0.020 0.000 0.978 241 G CA 0.660 45.769 45.100 0.015 0.000 0.632 241 G HN 0.646 nan 8.290 nan 0.000 0.537 242 K N -0.655 119.759 120.400 0.023 0.000 2.356 242 K HA 0.414 4.679 4.320 -0.092 0.000 0.195 242 K C 0.697 177.317 176.600 0.032 0.000 1.037 242 K CA 0.350 56.656 56.287 0.032 0.000 1.014 242 K CB 0.438 32.961 32.500 0.038 0.000 0.815 242 K HN 0.383 nan 8.250 nan 0.000 0.507 243 L N 0.246 121.482 121.223 0.021 0.000 2.410 243 L HA 0.369 4.654 4.340 -0.092 0.000 0.270 243 L C -0.299 176.578 176.870 0.011 0.000 0.983 243 L CA -0.549 54.301 54.840 0.017 0.000 0.822 243 L CB 2.292 44.355 42.059 0.006 0.000 1.285 243 L HN -0.160 nan 8.230 nan 0.000 0.409 244 T N 0.781 115.342 114.554 0.012 0.000 2.681 244 T HA 0.907 5.202 4.350 -0.092 0.000 0.296 244 T C -0.811 173.894 174.700 0.008 0.000 1.157 244 T CA 0.079 62.182 62.100 0.005 0.000 1.025 244 T CB 2.169 71.038 68.868 0.002 0.000 1.441 244 T HN 0.893 nan 8.240 nan 0.000 0.504 245 G N 0.439 109.240 108.800 0.001 0.000 2.340 245 G HA2 0.566 4.471 3.960 -0.092 0.000 0.299 245 G HA3 0.566 4.471 3.960 -0.092 0.000 0.299 245 G C -1.536 173.356 174.900 -0.013 0.000 1.291 245 G CA -0.137 44.968 45.100 0.008 0.000 0.841 245 G HN 1.002 nan 8.290 nan 0.000 0.500 246 M N -1.447 118.146 119.600 -0.013 0.000 2.779 246 M HA 0.878 5.303 4.480 -0.092 0.000 0.277 246 M C -1.042 175.222 176.300 -0.060 0.000 1.284 246 M CA -0.924 54.330 55.300 -0.078 0.000 0.801 246 M CB 1.907 34.414 32.600 -0.154 0.000 1.712 246 M HN 0.839 nan 8.290 nan 0.000 0.453 247 S N -0.109 115.495 115.700 -0.159 0.000 2.513 247 S HA 0.818 5.233 4.470 -0.092 0.000 0.299 247 S C -1.911 172.524 174.600 -0.275 0.000 1.087 247 S CA -0.559 57.592 58.200 -0.081 0.000 1.012 247 S CB 1.017 64.170 63.200 -0.079 0.000 1.044 247 S HN 0.525 nan 8.310 nan 0.000 0.485 248 F N 3.268 123.247 119.950 0.048 0.000 2.403 248 F HA 0.494 4.965 4.527 -0.093 0.000 0.355 248 F C 0.615 176.461 175.800 0.076 0.000 1.119 248 F CA -0.763 57.266 58.000 0.047 0.000 1.007 248 F CB 1.427 40.447 39.000 0.034 0.000 1.194 248 F HN 0.374 nan 8.300 nan 0.000 0.443 249 R N 2.981 123.598 120.500 0.194 0.000 2.234 249 R HA 0.604 4.889 4.340 -0.092 0.000 0.324 249 R C -0.624 175.799 176.300 0.206 0.000 1.054 249 R CA -0.643 55.572 56.100 0.193 0.000 0.912 249 R CB 1.087 31.471 30.300 0.140 0.000 1.030 249 R HN 0.506 nan 8.270 nan 0.000 0.455 250 V N 0.312 120.336 119.914 0.183 0.000 3.046 250 V HA 0.535 4.600 4.120 -0.092 0.000 0.316 250 V C -2.555 173.635 176.094 0.159 0.000 1.104 250 V CA -3.128 59.263 62.300 0.152 0.000 1.006 250 V CB 2.219 34.098 31.823 0.093 0.000 1.058 250 V HN 0.525 nan 8.190 nan 0.000 0.440 251 P HA 0.201 nan 4.420 nan 0.000 0.235 251 P C -0.273 177.044 177.300 0.029 0.000 1.720 251 P CA 0.582 63.840 63.100 0.265 0.000 1.003 251 P CB -0.801 31.024 31.700 0.208 0.000 1.968 252 T N -2.847 111.523 114.554 -0.306 0.000 2.900 252 T HA 0.461 4.756 4.350 -0.092 0.000 0.295 252 T C -2.487 171.634 174.700 -0.965 0.000 1.044 252 T CA -2.428 59.418 62.100 -0.422 0.000 0.995 252 T CB 2.574 71.316 68.868 -0.209 0.000 1.072 252 T HN -0.170 nan 8.240 nan 0.000 0.473 253 P HA 0.266 nan 4.420 nan 0.000 0.240 253 P C -0.363 176.777 177.300 -0.267 0.000 1.190 253 P CA 0.643 63.419 63.100 -0.540 0.000 0.781 253 P CB 0.169 31.791 31.700 -0.131 0.000 0.931 254 D N -1.714 118.541 120.400 -0.241 0.000 2.685 254 D HA 0.374 4.959 4.640 -0.092 0.000 0.236 254 D C -1.626 174.587 176.300 -0.145 0.000 1.233 254 D CA -0.337 53.575 54.000 -0.147 0.000 0.760 254 D CB 1.440 42.180 40.800 -0.100 0.000 1.410 254 D HN -0.260 nan 8.370 nan 0.000 0.439 255 V N 0.884 120.707 119.914 -0.152 0.000 3.231 255 V HA 0.098 4.163 4.120 -0.092 0.000 0.466 255 V C -0.546 175.366 176.094 -0.303 0.000 0.682 255 V CA 0.000 62.209 62.300 -0.151 0.000 2.006 255 V CB -0.813 31.015 31.823 0.008 0.000 2.469 255 V HN 0.668 nan 8.190 nan 0.000 0.497 256 S N 2.237 117.582 115.700 -0.592 0.000 2.697 256 S HA 0.937 5.352 4.470 -0.092 0.000 0.289 256 S C -0.628 173.613 174.600 -0.598 0.000 1.149 256 S CA -0.309 57.433 58.200 -0.762 0.000 0.850 256 S CB 2.570 64.943 63.200 -1.377 0.000 1.151 256 S HN 1.759 nan 8.310 nan 0.000 0.491 257 V N 1.174 120.831 119.914 -0.427 0.000 2.808 257 V HA 0.653 4.718 4.120 -0.092 0.000 0.308 257 V C -1.341 174.686 176.094 -0.112 0.000 1.099 257 V CA -0.501 61.526 62.300 -0.455 0.000 0.920 257 V CB 1.916 32.972 31.823 -1.278 0.000 1.014 257 V HN 0.691 nan 8.190 nan 0.000 0.425 258 V N 4.997 124.891 119.914 -0.034 0.000 2.465 258 V HA 0.467 4.532 4.120 -0.092 0.000 0.279 258 V C -0.460 175.577 176.094 -0.095 0.000 1.045 258 V CA -0.153 62.137 62.300 -0.016 0.000 0.938 258 V CB 1.723 33.531 31.823 -0.025 0.000 0.986 258 V HN 0.976 nan 8.190 nan 0.000 0.467 259 D N 4.744 125.114 120.400 -0.050 0.000 2.438 259 D HA 0.322 4.907 4.640 -0.092 0.000 0.257 259 D C -0.885 175.420 176.300 0.009 0.000 1.148 259 D CA -0.397 53.579 54.000 -0.039 0.000 0.902 259 D CB 1.200 41.973 40.800 -0.046 0.000 1.062 259 D HN 0.341 nan 8.370 nan 0.000 0.518 260 L N 3.048 124.285 121.223 0.023 0.000 2.275 260 L HA 0.630 4.915 4.340 -0.092 0.000 0.288 260 L C -0.713 176.212 176.870 0.092 0.000 1.046 260 L CA 0.057 54.923 54.840 0.044 0.000 0.805 260 L CB 1.725 43.793 42.059 0.015 0.000 1.193 260 L HN 0.213 nan 8.230 nan 0.000 0.426 261 T N 6.439 121.025 114.554 0.054 0.000 2.792 261 T HA 0.688 4.983 4.350 -0.092 0.000 0.280 261 T C -0.786 173.893 174.700 -0.034 0.000 0.990 261 T CA -0.117 61.956 62.100 -0.046 0.000 0.960 261 T CB 0.701 69.475 68.868 -0.156 0.000 0.939 261 T HN 0.507 nan 8.240 nan 0.000 0.439 262 F N -0.386 119.369 119.950 -0.326 0.000 2.685 262 F HA 0.825 5.298 4.527 -0.091 0.000 0.315 262 F C -0.798 174.843 175.800 -0.264 0.000 1.126 262 F CA -1.163 56.699 58.000 -0.229 0.000 0.950 262 F CB 1.441 40.392 39.000 -0.083 0.000 1.360 262 F HN 0.401 nan 8.300 nan 0.000 0.469 263 T N 1.879 116.282 114.554 -0.251 0.000 2.786 263 T HA 0.751 5.046 4.350 -0.092 0.000 0.283 263 T C -0.224 174.501 174.700 0.042 0.000 0.992 263 T CA -0.106 61.854 62.100 -0.234 0.000 0.954 263 T CB 0.352 69.202 68.868 -0.031 0.000 0.934 263 T HN 1.130 nan 8.240 nan 0.000 0.440 264 A N 3.370 126.207 122.820 0.027 0.000 2.386 264 A HA 0.651 4.916 4.320 -0.092 0.000 0.246 264 A C 1.538 179.262 177.584 0.234 0.000 1.089 264 A CA 0.226 52.468 52.037 0.342 0.000 0.790 264 A CB -0.189 19.053 19.000 0.402 0.000 1.042 264 A HN 1.216 nan 8.150 nan 0.000 0.497 265 A N 0.242 123.202 122.820 0.234 0.000 2.238 265 A HA 0.337 4.602 4.320 -0.092 0.000 0.210 265 A C 0.948 178.603 177.584 0.119 0.000 1.179 265 A CA 0.805 52.929 52.037 0.146 0.000 0.827 265 A CB -0.165 18.905 19.000 0.116 0.000 0.856 265 A HN 0.886 nan 8.150 nan 0.000 0.488 266 R N -1.061 119.530 120.500 0.152 0.000 2.799 266 R HA 0.499 4.784 4.340 -0.092 0.000 0.270 266 R C -1.968 174.432 176.300 0.166 0.000 1.010 266 R CA -0.947 55.227 56.100 0.123 0.000 0.916 266 R CB 0.464 30.814 30.300 0.084 0.000 1.228 266 R HN -0.108 nan 8.270 nan 0.000 0.469 267 D N 0.979 121.458 120.400 0.131 0.000 2.450 267 D HA 0.177 4.761 4.640 -0.092 0.000 0.247 267 D C -0.243 176.172 176.300 0.192 0.000 1.162 267 D CA 0.831 54.922 54.000 0.151 0.000 0.879 267 D CB 1.532 42.393 40.800 0.101 0.000 1.163 267 D HN 0.548 nan 8.370 nan 0.000 0.472 268 T N -0.284 114.426 114.554 0.261 0.000 2.587 268 T HA 0.646 4.941 4.350 -0.092 0.000 0.282 268 T C -1.253 173.576 174.700 0.215 0.000 1.018 268 T CA -0.346 61.901 62.100 0.244 0.000 1.120 268 T CB 0.876 69.944 68.868 0.333 0.000 1.538 268 T HN 0.393 nan 8.240 nan 0.000 0.480 269 S N -0.339 115.374 115.700 0.021 0.000 2.638 269 S HA 0.546 4.961 4.470 -0.092 0.000 0.274 269 S C 0.511 174.847 174.600 -0.440 0.000 1.157 269 S CA -0.566 57.624 58.200 -0.017 0.000 0.826 269 S CB 1.055 64.297 63.200 0.071 0.000 1.139 269 S HN 0.603 nan 8.310 nan 0.000 0.474 270 I N 1.297 121.683 120.570 -0.307 0.000 2.394 270 I HA -0.035 4.080 4.170 -0.092 0.000 0.251 270 I C 2.270 178.264 176.117 -0.205 0.000 1.136 270 I CA 1.677 62.763 61.300 -0.357 0.000 1.425 270 I CB -0.634 37.364 38.000 -0.002 0.000 1.079 270 I HN 0.779 nan 8.210 nan 0.000 0.425 271 Q N 0.207 119.949 119.800 -0.096 0.000 2.119 271 Q HA -0.177 4.108 4.340 -0.092 0.000 0.201 271 Q C 2.138 178.097 176.000 -0.070 0.000 0.972 271 Q CA 1.697 57.472 55.803 -0.047 0.000 0.847 271 Q CB -0.225 28.512 28.738 -0.001 0.000 0.903 271 Q HN 0.545 nan 8.270 nan 0.000 0.433 272 E N 0.040 120.189 120.200 -0.085 0.000 2.028 272 E HA -0.163 4.132 4.350 -0.092 0.000 0.191 272 E C 1.943 178.454 176.600 -0.149 0.000 0.988 272 E CA 1.064 57.464 56.400 0.001 0.000 0.799 272 E CB -0.161 29.642 29.700 0.172 0.000 0.755 272 E HN 0.304 nan 8.360 nan 0.000 0.447 273 I N 1.422 121.631 120.570 -0.602 0.000 2.118 273 I HA -0.330 3.785 4.170 -0.092 0.000 0.241 273 I C 2.322 178.159 176.117 -0.468 0.000 1.070 273 I CA 1.665 62.440 61.300 -0.874 0.000 1.327 273 I CB -0.325 37.140 38.000 -0.892 0.000 1.034 273 I HN 0.132 nan 8.210 nan 0.000 0.405 274 D N 0.755 120.979 120.400 -0.294 0.000 2.127 274 D HA -0.263 4.322 4.640 -0.092 0.000 0.190 274 D C 2.161 178.371 176.300 -0.151 0.000 1.000 274 D CA 1.987 55.906 54.000 -0.134 0.000 0.839 274 D CB -0.063 40.758 40.800 0.035 0.000 0.955 274 D HN 0.336 nan 8.370 nan 0.000 0.446 275 A N 0.183 122.943 122.820 -0.100 0.000 1.933 275 A HA 0.022 4.287 4.320 -0.092 0.000 0.218 275 A C 2.349 179.890 177.584 -0.071 0.000 1.175 275 A CA 2.288 54.280 52.037 -0.074 0.000 0.628 275 A CB -1.074 17.916 19.000 -0.017 0.000 0.814 275 A HN 0.377 nan 8.150 nan 0.000 0.444 276 A N -0.214 122.587 122.820 -0.031 0.000 1.873 276 A HA -0.026 4.239 4.320 -0.092 0.000 0.215 276 A C 2.172 179.704 177.584 -0.087 0.000 1.186 276 A CA 1.456 53.519 52.037 0.043 0.000 0.616 276 A CB -0.647 18.531 19.000 0.297 0.000 0.823 276 A HN 0.459 nan 8.150 nan 0.000 0.442 277 L N -0.606 120.472 121.223 -0.242 0.000 2.042 277 L HA -0.248 4.037 4.340 -0.092 0.000 0.210 277 L C 2.628 179.346 176.870 -0.252 0.000 1.076 277 L CA 1.939 56.572 54.840 -0.345 0.000 0.749 277 L CB -0.432 41.150 42.059 -0.794 0.000 0.893 277 L HN 0.374 nan 8.230 nan 0.000 0.432 278 K N -0.530 119.673 120.400 -0.328 0.000 2.057 278 K HA -0.151 4.114 4.320 -0.092 0.000 0.207 278 K C 2.243 178.738 176.600 -0.175 0.000 1.049 278 K CA 1.103 57.093 56.287 -0.495 0.000 0.931 278 K CB -0.167 31.896 32.500 -0.728 0.000 0.714 278 K HN 0.226 nan 8.250 nan 0.000 0.440 279 R N 0.607 121.037 120.500 -0.117 0.000 2.097 279 R HA -0.158 4.127 4.340 -0.092 0.000 0.236 279 R C 2.498 178.748 176.300 -0.083 0.000 1.135 279 R CA 1.608 57.681 56.100 -0.044 0.000 0.934 279 R CB -0.636 29.664 30.300 -0.000 0.000 0.846 279 R HN 0.227 nan 8.270 nan 0.000 0.431 280 A N 1.124 123.838 122.820 -0.178 0.000 1.917 280 A HA -0.241 4.024 4.320 -0.092 0.000 0.219 280 A C 2.257 179.606 177.584 -0.392 0.000 1.182 280 A CA 2.293 54.015 52.037 -0.525 0.000 0.633 280 A CB -0.730 17.934 19.000 -0.559 0.000 0.819 280 A HN 0.538 nan 8.150 nan 0.000 0.448 281 S N -0.442 115.175 115.700 -0.138 0.000 2.423 281 S HA -0.137 4.278 4.470 -0.092 0.000 0.231 281 S C 1.760 176.387 174.600 0.045 0.000 1.014 281 S CA 1.502 59.711 58.200 0.015 0.000 0.965 281 S CB -0.291 63.058 63.200 0.248 0.000 0.785 281 S HN 0.632 nan 8.310 nan 0.000 0.495 282 K N 0.827 121.256 120.400 0.047 0.000 2.243 282 K HA 0.057 4.322 4.320 -0.092 0.000 0.201 282 K C 1.953 178.568 176.600 0.025 0.000 1.051 282 K CA 1.357 57.681 56.287 0.063 0.000 0.970 282 K CB -0.001 32.552 32.500 0.087 0.000 0.755 282 K HN 0.727 nan 8.250 nan 0.000 0.465 283 T N -1.409 113.134 114.554 -0.019 0.000 2.435 283 T HA -0.043 4.252 4.350 -0.092 0.000 0.177 283 T C 1.681 176.401 174.700 0.033 0.000 0.716 283 T CA -0.085 62.034 62.100 0.031 0.000 1.523 283 T CB -0.947 67.984 68.868 0.104 0.000 2.878 283 T HN 0.212 nan 8.240 nan 0.000 0.405 284 Y N 0.712 121.050 120.300 0.064 0.000 2.574 284 Y HA 0.355 4.860 4.550 -0.075 0.000 0.294 284 Y C 1.807 177.764 175.900 0.096 0.000 1.142 284 Y CA 0.267 58.414 58.100 0.079 0.000 1.314 284 Y CB -0.674 37.835 38.460 0.081 0.000 0.991 284 Y HN 0.050 nan 8.280 nan 0.000 0.555 285 M N 0.781 120.228 119.600 -0.255 0.000 2.333 285 M HA 0.159 4.584 4.480 -0.092 0.000 0.257 285 M C 0.344 176.620 176.300 -0.041 0.000 1.078 285 M CA -0.421 54.803 55.300 -0.126 0.000 1.005 285 M CB -0.347 32.117 32.600 -0.226 0.000 1.444 285 M HN 0.138 nan 8.290 nan 0.000 0.496 286 K N 1.155 121.541 120.400 -0.024 0.000 2.513 286 K HA 0.045 4.310 4.320 -0.092 0.000 0.275 286 K C 1.218 177.823 176.600 0.008 0.000 1.025 286 K CA 1.448 57.739 56.287 0.007 0.000 1.125 286 K CB 0.153 32.665 32.500 0.021 0.000 0.843 286 K HN 0.557 nan 8.250 nan 0.000 0.486 287 G N 3.686 112.489 108.800 0.005 0.000 2.304 287 G HA2 -0.264 3.641 3.960 -0.092 0.000 0.252 287 G HA3 -0.264 3.641 3.960 -0.092 0.000 0.252 287 G C 0.639 175.535 174.900 -0.006 0.000 1.014 287 G CA 0.343 45.438 45.100 -0.008 0.000 0.619 287 G HN 0.546 nan 8.290 nan 0.000 0.525 288 I N -0.511 120.062 120.570 0.003 0.000 3.132 288 I HA 0.410 4.525 4.170 -0.092 0.000 0.255 288 I C 1.026 177.166 176.117 0.040 0.000 1.118 288 I CA 0.304 61.609 61.300 0.008 0.000 1.463 288 I CB -0.833 37.165 38.000 -0.003 0.000 1.356 288 I HN 0.254 nan 8.210 nan 0.000 0.463 289 L N 1.760 123.007 121.223 0.039 0.000 2.272 289 L HA 0.720 5.005 4.340 -0.092 0.000 0.289 289 L C 0.053 176.989 176.870 0.110 0.000 1.032 289 L CA 0.071 54.955 54.840 0.073 0.000 0.810 289 L CB 0.961 43.043 42.059 0.038 0.000 1.205 289 L HN 0.142 nan 8.230 nan 0.000 0.422 290 G N 3.568 112.467 108.800 0.165 0.000 2.667 290 G HA2 0.621 4.526 3.960 -0.092 0.000 0.310 290 G HA3 0.621 4.526 3.960 -0.092 0.000 0.310 290 G C -1.795 173.303 174.900 0.330 0.000 1.259 290 G CA -0.365 44.842 45.100 0.178 0.000 1.019 290 G HN 0.783 nan 8.290 nan 0.000 0.496 291 Y N -2.339 118.060 120.300 0.165 0.000 2.609 291 Y HA 0.786 5.335 4.550 -0.001 0.000 0.336 291 Y C -0.754 175.211 175.900 0.110 0.000 1.129 291 Y CA -1.193 57.025 58.100 0.197 0.000 1.040 291 Y CB 1.727 40.370 38.460 0.304 0.000 1.310 291 Y HN 0.715 nan 8.280 nan 0.000 0.460 292 T N 1.153 115.802 114.554 0.158 0.000 2.900 292 T HA 0.404 4.698 4.350 -0.092 0.000 0.295 292 T C -1.054 173.728 174.700 0.136 0.000 1.044 292 T CA -0.331 61.782 62.100 0.022 0.000 0.995 292 T CB 1.050 69.932 68.868 0.024 0.000 1.072 292 T HN 0.861 nan 8.240 nan 0.000 0.473 293 D N 1.628 122.086 120.400 0.095 0.000 2.571 293 D HA 0.256 4.841 4.640 -0.092 0.000 0.239 293 D C 0.260 176.575 176.300 0.025 0.000 1.267 293 D CA -0.323 53.725 54.000 0.080 0.000 0.823 293 D CB 0.301 41.179 40.800 0.130 0.000 1.056 293 D HN 0.536 nan 8.370 nan 0.000 0.494 294 E N 0.395 120.589 120.200 -0.011 0.000 2.239 294 E HA 0.224 4.519 4.350 -0.092 0.000 0.261 294 E C -0.075 176.510 176.600 -0.026 0.000 1.016 294 E CA -0.803 55.575 56.400 -0.037 0.000 0.882 294 E CB 1.041 30.687 29.700 -0.090 0.000 1.190 294 E HN 0.013 nan 8.360 nan 0.000 0.415 295 E N 1.813 121.993 120.200 -0.033 0.000 2.148 295 E HA 0.110 4.405 4.350 -0.092 0.000 0.308 295 E C -0.313 176.259 176.600 -0.047 0.000 1.278 295 E CA 0.123 56.514 56.400 -0.014 0.000 1.368 295 E CB -0.542 29.151 29.700 -0.013 0.000 1.229 295 E HN 0.277 nan 8.360 nan 0.000 0.494 296 L N 0.933 122.122 121.223 -0.056 0.000 2.399 296 L HA 0.413 4.698 4.340 -0.092 0.000 0.266 296 L C 0.701 177.506 176.870 -0.109 0.000 1.114 296 L CA -0.859 53.881 54.840 -0.167 0.000 0.804 296 L CB 1.021 42.862 42.059 -0.362 0.000 1.146 296 L HN 0.030 nan 8.230 nan 0.000 0.451 297 V N -1.835 117.955 119.914 -0.208 0.000 3.164 297 V HA 0.413 4.478 4.120 -0.092 0.000 0.313 297 V C 0.948 176.831 176.094 -0.351 0.000 1.188 297 V CA -0.012 62.181 62.300 -0.178 0.000 1.058 297 V CB 1.444 33.239 31.823 -0.047 0.000 1.110 297 V HN 0.886 nan 8.190 nan 0.000 0.453 298 S N 0.724 116.301 115.700 -0.205 0.000 2.374 298 S HA -0.192 4.223 4.470 -0.092 0.000 0.227 298 S C 1.933 176.510 174.600 -0.040 0.000 1.037 298 S CA 1.897 60.045 58.200 -0.087 0.000 1.024 298 S CB -1.083 62.228 63.200 0.185 0.000 0.861 298 S HN 1.820 nan 8.310 nan 0.000 0.456 299 A N 2.230 124.996 122.820 -0.090 0.000 2.019 299 A HA -0.102 4.163 4.320 -0.092 0.000 0.219 299 A C 1.794 179.268 177.584 -0.183 0.000 1.164 299 A CA 1.607 53.572 52.037 -0.119 0.000 0.644 299 A CB -0.744 18.186 19.000 -0.117 0.000 0.805 299 A HN 0.566 nan 8.150 nan 0.000 0.449 300 D N -1.069 119.159 120.400 -0.287 0.000 2.348 300 D HA -0.020 4.564 4.640 -0.092 0.000 0.216 300 D C 0.527 176.408 176.300 -0.697 0.000 0.970 300 D CA 0.723 54.421 54.000 -0.504 0.000 0.889 300 D CB -0.243 40.167 40.800 -0.651 0.000 0.912 300 D HN 0.573 nan 8.370 nan 0.000 0.524 301 F N 0.323 120.094 119.950 -0.298 0.000 2.664 301 F HA 0.281 4.749 4.527 -0.098 0.000 0.303 301 F C 1.006 176.731 175.800 -0.126 0.000 1.092 301 F CA -0.518 57.363 58.000 -0.198 0.000 1.305 301 F CB -0.025 38.870 39.000 -0.174 0.000 1.054 301 F HN -0.237 nan 8.300 nan 0.000 0.565 302 I N 2.114 122.652 120.570 -0.054 0.000 2.598 302 I HA -0.072 4.043 4.170 -0.092 0.000 0.284 302 I C 0.358 176.344 176.117 -0.219 0.000 1.140 302 I CA 0.312 61.548 61.300 -0.107 0.000 1.420 302 I CB 0.112 38.007 38.000 -0.175 0.000 1.387 302 I HN 0.322 nan 8.210 nan 0.000 0.553 303 N N 2.682 121.158 118.700 -0.374 0.000 2.878 303 N HA -0.198 4.487 4.740 -0.092 0.000 0.247 303 N C -0.034 175.265 175.510 -0.351 0.000 1.021 303 N CA 0.738 53.205 53.050 -0.972 0.000 0.873 303 N CB -1.260 36.754 38.487 -0.789 0.000 1.128 303 N HN 0.681 nan 8.380 nan 0.000 0.571 304 D N 1.265 121.653 120.400 -0.021 0.000 2.348 304 D HA 0.105 4.690 4.640 -0.092 0.000 0.253 304 D C 1.056 177.560 176.300 0.340 0.000 1.161 304 D CA -0.133 53.947 54.000 0.133 0.000 0.876 304 D CB 0.478 41.376 40.800 0.165 0.000 1.160 304 D HN 0.351 nan 8.370 nan 0.000 0.459 305 N N 2.651 121.464 118.700 0.189 0.000 2.336 305 N HA -0.020 4.665 4.740 -0.092 0.000 0.189 305 N C 0.181 175.682 175.510 -0.015 0.000 1.113 305 N CA -0.155 52.872 53.050 -0.039 0.000 0.858 305 N CB 0.186 38.280 38.487 -0.655 0.000 0.970 305 N HN 0.104 nan 8.380 nan 0.000 0.471 306 R N -0.169 120.375 120.500 0.075 0.000 2.679 306 R HA 0.305 4.590 4.340 -0.092 0.000 0.269 306 R C 1.090 177.471 176.300 0.134 0.000 1.076 306 R CA -0.013 56.137 56.100 0.083 0.000 1.160 306 R CB 0.438 30.801 30.300 0.105 0.000 1.054 306 R HN 0.043 nan 8.270 nan 0.000 0.507 307 S N -0.726 115.034 115.700 0.101 0.000 2.395 307 S HA 0.000 4.415 4.470 -0.092 0.000 0.225 307 S C 0.387 175.060 174.600 0.121 0.000 1.027 307 S CA 0.738 59.001 58.200 0.105 0.000 0.965 307 S CB 0.206 63.431 63.200 0.043 0.000 0.812 307 S HN 0.499 nan 8.310 nan 0.000 0.482 308 S N 0.168 115.944 115.700 0.127 0.000 2.619 308 S HA 0.614 5.029 4.470 -0.092 0.000 0.280 308 S C -1.685 173.041 174.600 0.210 0.000 1.150 308 S CA -0.668 57.617 58.200 0.142 0.000 0.978 308 S CB 0.555 63.799 63.200 0.073 0.000 1.041 308 S HN 0.097 nan 8.310 nan 0.000 0.485 309 I N 5.523 126.259 120.570 0.277 0.000 2.464 309 I HA 0.298 4.413 4.170 -0.092 0.000 0.277 309 I C -0.493 175.858 176.117 0.390 0.000 1.040 309 I CA -0.558 60.952 61.300 0.350 0.000 1.153 309 I CB 0.759 39.047 38.000 0.480 0.000 1.274 309 I HN 0.665 nan 8.210 nan 0.000 0.469 310 Y N 5.521 125.973 120.300 0.253 0.000 2.632 310 Y HA 0.109 4.596 4.550 -0.104 0.000 0.329 310 Y C 0.362 176.447 175.900 0.309 0.000 1.174 310 Y CA -0.106 58.125 58.100 0.219 0.000 1.469 310 Y CB 0.394 38.947 38.460 0.155 0.000 1.242 310 Y HN 0.543 nan 8.280 nan 0.000 0.540 311 D N 4.736 125.014 120.400 -0.202 0.000 2.441 311 D HA 0.053 4.638 4.640 -0.092 0.000 0.221 311 D C 0.723 176.658 176.300 -0.608 0.000 1.156 311 D CA 0.246 54.155 54.000 -0.151 0.000 0.896 311 D CB 1.325 42.259 40.800 0.224 0.000 1.028 311 D HN 0.806 nan 8.370 nan 0.000 0.509 312 S N 3.696 119.003 115.700 -0.654 0.000 2.348 312 S HA -0.123 4.292 4.470 -0.092 0.000 0.221 312 S C 1.756 176.272 174.600 -0.140 0.000 1.033 312 S CA 0.944 58.837 58.200 -0.512 0.000 1.010 312 S CB 0.146 63.256 63.200 -0.150 0.000 0.891 312 S HN 0.417 nan 8.310 nan 0.000 0.442 313 K N 1.102 121.471 120.400 -0.050 0.000 2.097 313 K HA 0.012 4.277 4.320 -0.092 0.000 0.206 313 K C 2.307 178.923 176.600 0.027 0.000 1.049 313 K CA 1.188 57.481 56.287 0.011 0.000 0.933 313 K CB -0.645 31.873 32.500 0.030 0.000 0.717 313 K HN 0.453 nan 8.250 nan 0.000 0.442 314 A N 0.977 123.817 122.820 0.032 0.000 1.929 314 A HA -0.105 4.160 4.320 -0.092 0.000 0.216 314 A C 2.326 179.939 177.584 0.048 0.000 1.176 314 A CA 1.854 53.924 52.037 0.054 0.000 0.628 314 A CB -0.753 18.298 19.000 0.084 0.000 0.816 314 A HN 0.256 nan 8.150 nan 0.000 0.444 315 T N 0.625 115.204 114.554 0.042 0.000 2.668 315 T HA -0.082 4.213 4.350 -0.092 0.000 0.262 315 T C 1.844 176.610 174.700 0.110 0.000 1.045 315 T CA 1.515 63.683 62.100 0.113 0.000 1.152 315 T CB -0.444 68.572 68.868 0.247 0.000 0.864 315 T HN 0.340 nan 8.240 nan 0.000 0.419 316 L N 0.788 122.065 121.223 0.091 0.000 2.083 316 L HA -0.140 4.145 4.340 -0.092 0.000 0.209 316 L C 2.745 179.658 176.870 0.071 0.000 1.083 316 L CA 1.375 56.264 54.840 0.083 0.000 0.752 316 L CB -0.552 41.547 42.059 0.067 0.000 0.899 316 L HN 0.345 nan 8.230 nan 0.000 0.433 317 Q N -0.541 119.295 119.800 0.060 0.000 2.378 317 Q HA -0.014 4.271 4.340 -0.092 0.000 0.205 317 Q C 0.736 176.769 176.000 0.055 0.000 0.954 317 Q CA 0.556 56.390 55.803 0.052 0.000 0.901 317 Q CB 0.221 28.985 28.738 0.044 0.000 0.981 317 Q HN 0.503 nan 8.270 nan 0.000 0.483 318 N N 0.294 119.034 118.700 0.066 0.000 2.291 318 N HA 0.131 4.816 4.740 -0.092 0.000 0.244 318 N C -0.662 174.899 175.510 0.084 0.000 1.216 318 N CA 0.021 53.110 53.050 0.064 0.000 0.879 318 N CB 0.630 39.149 38.487 0.053 0.000 1.167 318 N HN 0.143 nan 8.380 nan 0.000 0.515 319 N N 0.740 119.503 118.700 0.105 0.000 2.472 319 N HA 0.355 5.040 4.740 -0.092 0.000 0.289 319 N C -0.118 175.451 175.510 0.099 0.000 1.156 319 N CA -0.456 52.675 53.050 0.134 0.000 0.940 319 N CB 2.028 40.647 38.487 0.220 0.000 1.200 319 N HN -0.010 nan 8.380 nan 0.000 0.511 320 L N 2.519 123.788 121.223 0.077 0.000 2.455 320 L HA 0.176 4.460 4.340 -0.092 0.000 0.272 320 L C -1.881 175.018 176.870 0.050 0.000 1.174 320 L CA -1.285 53.574 54.840 0.032 0.000 0.869 320 L CB 0.111 42.156 42.059 -0.023 0.000 1.130 320 L HN 0.269 nan 8.230 nan 0.000 0.474 321 P HA 0.072 nan 4.420 nan 0.000 0.268 321 P C -0.265 177.060 177.300 0.042 0.000 1.204 321 P CA -0.165 62.964 63.100 0.047 0.000 0.768 321 P CB 0.519 32.237 31.700 0.030 0.000 0.842 322 K N -1.428 119.012 120.400 0.066 0.000 3.500 322 K HA -0.232 4.033 4.320 -0.092 0.000 0.313 322 K C 0.439 177.074 176.600 0.059 0.000 1.338 322 K CA 0.904 57.227 56.287 0.060 0.000 0.963 322 K CB -1.279 31.240 32.500 0.033 0.000 1.267 322 K HN 0.517 nan 8.250 nan 0.000 0.448 323 E N 1.272 121.505 120.200 0.056 0.000 2.392 323 E HA 0.066 4.361 4.350 -0.092 0.000 0.264 323 E C 0.669 177.306 176.600 0.062 0.000 1.024 323 E CA 0.462 56.836 56.400 -0.044 0.000 0.903 323 E CB 0.693 30.274 29.700 -0.198 0.000 0.963 323 E HN 0.217 nan 8.360 nan 0.000 0.432 324 R N 2.672 123.158 120.500 -0.024 0.000 2.279 324 R HA 0.272 4.557 4.340 -0.092 0.000 0.195 324 R C 1.162 177.560 176.300 0.163 0.000 0.905 324 R CA -0.032 56.157 56.100 0.149 0.000 1.044 324 R CB 0.500 30.849 30.300 0.083 0.000 1.056 324 R HN 0.319 nan 8.270 nan 0.000 0.535 325 R N -1.110 119.248 120.500 -0.237 0.000 2.561 325 R HA 0.197 4.482 4.340 -0.092 0.000 0.213 325 R C -0.439 175.524 176.300 -0.562 0.000 0.885 325 R CA 0.196 56.190 56.100 -0.178 0.000 1.002 325 R CB 0.448 30.709 30.300 -0.065 0.000 1.432 325 R HN -0.015 nan 8.270 nan 0.000 0.651 326 F N 1.729 121.029 119.950 -1.083 0.000 2.325 326 F HA 0.489 4.962 4.527 -0.090 0.000 0.369 326 F C -1.189 174.013 175.800 -0.996 0.000 1.095 326 F CA -0.823 56.692 58.000 -0.809 0.000 1.082 326 F CB 0.430 39.158 39.000 -0.454 0.000 1.289 326 F HN -0.265 nan 8.300 nan 0.000 0.462 327 F N 4.258 123.819 119.950 -0.648 0.000 2.577 327 F HA 0.468 4.942 4.527 -0.089 0.000 0.318 327 F C -0.493 175.140 175.800 -0.278 0.000 1.065 327 F CA -1.143 56.614 58.000 -0.404 0.000 0.929 327 F CB 1.943 40.681 39.000 -0.437 0.000 1.237 327 F HN 0.194 nan 8.300 nan 0.000 0.468 328 K N 3.299 123.786 120.400 0.146 0.000 2.274 328 K HA 0.578 4.843 4.320 -0.092 0.000 0.262 328 K C -1.623 175.101 176.600 0.206 0.000 0.961 328 K CA -0.470 55.901 56.287 0.140 0.000 0.833 328 K CB 0.955 33.507 32.500 0.087 0.000 1.102 328 K HN 0.517 nan 8.250 nan 0.000 0.436 329 I N 4.686 125.379 120.570 0.205 0.000 2.354 329 I HA 0.246 4.361 4.170 -0.092 0.000 0.292 329 I C -0.210 175.981 176.117 0.123 0.000 0.989 329 I CA -0.989 60.422 61.300 0.185 0.000 1.188 329 I CB 1.428 39.489 38.000 0.102 0.000 1.342 329 I HN 0.330 nan 8.210 nan 0.000 0.457 330 V N 5.245 125.241 119.914 0.137 0.000 2.370 330 V HA 0.438 4.503 4.120 -0.092 0.000 0.279 330 V C 0.293 176.397 176.094 0.017 0.000 1.029 330 V CA -0.238 62.056 62.300 -0.010 0.000 0.870 330 V CB 1.452 33.230 31.823 -0.076 0.000 0.984 330 V HN 0.838 nan 8.190 nan 0.000 0.451 331 S N 4.197 119.849 115.700 -0.081 0.000 2.557 331 S HA 0.653 5.068 4.470 -0.092 0.000 0.291 331 S C -1.200 173.325 174.600 -0.126 0.000 1.116 331 S CA -0.601 57.605 58.200 0.010 0.000 0.992 331 S CB 0.802 64.066 63.200 0.108 0.000 1.028 331 S HN 0.556 nan 8.310 nan 0.000 0.484 332 W N 3.685 124.896 121.300 -0.149 0.000 2.332 332 W HA 0.626 5.231 4.660 -0.092 0.000 0.351 332 W C -0.482 176.052 176.519 0.025 0.000 1.195 332 W CA -0.237 56.911 57.345 -0.327 0.000 1.334 332 W CB 0.678 29.366 29.460 -1.285 0.000 1.206 332 W HN 0.650 nan 8.180 nan 0.000 0.637 333 Y N -0.799 119.541 120.300 0.065 0.000 2.480 333 Y HA 0.266 4.757 4.550 -0.099 0.000 0.329 333 Y C -1.087 174.890 175.900 0.129 0.000 1.127 333 Y CA -2.358 55.806 58.100 0.106 0.000 1.037 333 Y CB 0.544 39.049 38.460 0.075 0.000 1.320 333 Y HN 0.344 nan 8.280 nan 0.000 0.446 334 D N 3.976 124.518 120.400 0.236 0.000 2.402 334 D HA 0.031 4.616 4.640 -0.092 0.000 0.235 334 D C 0.749 177.199 176.300 0.249 0.000 1.226 334 D CA 0.152 54.272 54.000 0.200 0.000 0.918 334 D CB 0.413 41.409 40.800 0.326 0.000 1.043 334 D HN 0.835 nan 8.370 nan 0.000 0.506 335 N N 3.205 121.937 118.700 0.054 0.000 2.272 335 N HA -0.208 4.477 4.740 -0.092 0.000 0.185 335 N C 0.827 176.491 175.510 0.257 0.000 1.014 335 N CA 0.951 54.114 53.050 0.189 0.000 0.870 335 N CB 0.052 38.500 38.487 -0.065 0.000 0.975 335 N HN 0.541 nan 8.380 nan 0.000 0.433 336 E N -0.349 120.013 120.200 0.271 0.000 2.086 336 E HA -0.030 4.264 4.350 -0.092 0.000 0.190 336 E C 1.623 178.414 176.600 0.318 0.000 0.975 336 E CA 0.368 56.948 56.400 0.299 0.000 0.813 336 E CB -0.129 29.795 29.700 0.374 0.000 0.768 336 E HN 0.428 nan 8.360 nan 0.000 0.457 337 W N 1.103 122.482 121.300 0.131 0.000 2.480 337 W HA 0.008 4.601 4.660 -0.111 0.000 0.299 337 W C 2.057 178.716 176.519 0.232 0.000 1.187 337 W CA 1.421 58.825 57.345 0.098 0.000 1.347 337 W CB -0.087 29.417 29.460 0.073 0.000 1.121 337 W HN 0.092 nan 8.180 nan 0.000 0.533 338 G N -0.225 108.797 108.800 0.370 0.000 2.433 338 G HA2 -0.395 3.510 3.960 -0.092 0.000 0.216 338 G HA3 -0.395 3.510 3.960 -0.092 0.000 0.216 338 G C 1.324 176.325 174.900 0.167 0.000 1.186 338 G CA 1.228 46.468 45.100 0.233 0.000 0.779 338 G HN 0.391 nan 8.290 nan 0.000 0.543 339 Y N 1.919 122.280 120.300 0.102 0.000 2.151 339 Y HA -0.219 4.275 4.550 -0.094 0.000 0.284 339 Y C 3.183 179.066 175.900 -0.029 0.000 1.166 339 Y CA 2.073 60.201 58.100 0.045 0.000 1.163 339 Y CB -0.091 38.418 38.460 0.082 0.000 0.974 339 Y HN 0.242 nan 8.280 nan 0.000 0.511 340 S N -0.674 114.998 115.700 -0.045 0.000 2.368 340 S HA -0.224 4.191 4.470 -0.092 0.000 0.225 340 S C 1.702 176.059 174.600 -0.405 0.000 1.030 340 S CA 1.361 59.409 58.200 -0.253 0.000 0.999 340 S CB -0.547 62.472 63.200 -0.301 0.000 0.844 340 S HN 0.617 nan 8.310 nan 0.000 0.459 341 H N 0.718 119.552 119.070 -0.392 0.000 2.423 341 H HA 0.083 4.595 4.556 -0.073 0.000 0.297 341 H C 2.210 177.359 175.328 -0.299 0.000 1.075 341 H CA 0.928 56.763 56.048 -0.355 0.000 1.342 341 H CB 0.100 29.663 29.762 -0.333 0.000 1.395 341 H HN 0.152 nan 8.280 nan 0.000 0.530 342 R N 0.538 120.915 120.500 -0.205 0.000 2.090 342 R HA -0.050 4.235 4.340 -0.092 0.000 0.228 342 R C 2.529 178.620 176.300 -0.349 0.000 1.110 342 R CA 0.386 56.327 56.100 -0.265 0.000 0.973 342 R CB -0.864 29.276 30.300 -0.267 0.000 0.869 342 R HN 0.154 nan 8.270 nan 0.000 0.440 343 V N 0.782 120.419 119.914 -0.463 0.000 2.255 343 V HA -0.231 3.833 4.120 -0.092 0.000 0.247 343 V C 2.576 178.494 176.094 -0.293 0.000 1.051 343 V CA 1.830 63.891 62.300 -0.397 0.000 1.018 343 V CB -0.649 30.940 31.823 -0.390 0.000 0.641 343 V HN 0.011 nan 8.190 nan 0.000 0.445 344 V N 0.164 119.901 119.914 -0.294 0.000 2.332 344 V HA -0.276 3.789 4.120 -0.092 0.000 0.248 344 V C 2.301 178.251 176.094 -0.239 0.000 1.055 344 V CA 2.247 64.388 62.300 -0.264 0.000 1.038 344 V CB -0.781 30.864 31.823 -0.296 0.000 0.651 344 V HN 0.543 nan 8.190 nan 0.000 0.450 345 D N -0.196 120.065 120.400 -0.232 0.000 2.104 345 D HA -0.154 4.431 4.640 -0.092 0.000 0.194 345 D C 1.944 178.103 176.300 -0.234 0.000 0.994 345 D CA 1.103 54.970 54.000 -0.221 0.000 0.830 345 D CB -0.369 40.291 40.800 -0.234 0.000 0.959 345 D HN 0.295 nan 8.370 nan 0.000 0.452 346 L N 0.562 121.634 121.223 -0.251 0.000 2.012 346 L HA -0.137 4.148 4.340 -0.092 0.000 0.210 346 L C 2.256 178.992 176.870 -0.224 0.000 1.073 346 L CA 1.340 56.044 54.840 -0.227 0.000 0.748 346 L CB -0.647 41.277 42.059 -0.225 0.000 0.891 346 L HN -0.085 nan 8.230 nan 0.000 0.431 347 V N -0.022 119.741 119.914 -0.252 0.000 2.343 347 V HA -0.250 3.815 4.120 -0.092 0.000 0.247 347 V C 2.770 178.626 176.094 -0.397 0.000 1.051 347 V CA 1.676 63.776 62.300 -0.333 0.000 1.036 347 V CB -0.716 30.918 31.823 -0.315 0.000 0.654 347 V HN 0.438 nan 8.190 nan 0.000 0.451 348 R N -0.452 119.877 120.500 -0.285 0.000 2.096 348 R HA -0.180 4.104 4.340 -0.092 0.000 0.235 348 R C 2.277 178.474 176.300 -0.171 0.000 1.127 348 R CA 1.913 57.875 56.100 -0.230 0.000 0.968 348 R CB -0.624 29.573 30.300 -0.171 0.000 0.861 348 R HN 0.691 nan 8.270 nan 0.000 0.440 349 H N 0.441 119.372 119.070 -0.232 0.000 2.403 349 H HA 0.074 4.575 4.556 -0.091 0.000 0.298 349 H C 2.124 177.358 175.328 -0.157 0.000 1.059 349 H CA 1.465 57.411 56.048 -0.170 0.000 1.363 349 H CB 0.017 29.664 29.762 -0.192 0.000 1.410 349 H HN -0.017 nan 8.280 nan 0.000 0.528 350 M N -0.091 119.298 119.600 -0.351 0.000 2.067 350 M HA -0.138 4.287 4.480 -0.092 0.000 0.260 350 M C 2.650 178.887 176.300 -0.105 0.000 1.069 350 M CA 1.704 56.769 55.300 -0.392 0.000 1.117 350 M CB -0.262 32.112 32.600 -0.376 0.000 1.334 350 M HN 0.469 nan 8.290 nan 0.000 0.407 351 A N 0.351 123.024 122.820 -0.245 0.000 1.917 351 A HA -0.222 4.043 4.320 -0.092 0.000 0.219 351 A C 2.272 179.828 177.584 -0.047 0.000 1.182 351 A CA 2.448 54.394 52.037 -0.151 0.000 0.633 351 A CB -1.149 17.617 19.000 -0.389 0.000 0.819 351 A HN 0.622 nan 8.150 nan 0.000 0.448 352 S N -0.695 114.939 115.700 -0.111 0.000 2.382 352 S HA -0.128 4.287 4.470 -0.092 0.000 0.228 352 S C 1.791 176.367 174.600 -0.040 0.000 1.027 352 S CA 1.414 59.572 58.200 -0.069 0.000 0.991 352 S CB -0.191 62.964 63.200 -0.076 0.000 0.823 352 S HN 0.459 nan 8.310 nan 0.000 0.469 353 K N 0.951 121.307 120.400 -0.073 0.000 2.314 353 K HA 0.148 4.413 4.320 -0.092 0.000 0.198 353 K C 1.361 178.032 176.600 0.118 0.000 1.045 353 K CA 0.717 57.017 56.287 0.022 0.000 0.988 353 K CB -0.428 32.086 32.500 0.023 0.000 0.783 353 K HN 0.380 nan 8.250 nan 0.000 0.484 354 D N 1.319 121.830 120.400 0.185 0.000 2.097 354 D HA -0.117 4.468 4.640 -0.092 0.000 0.197 354 D C 1.552 177.917 176.300 0.109 0.000 0.984 354 D CA 1.135 55.248 54.000 0.188 0.000 0.826 354 D CB 0.034 41.004 40.800 0.283 0.000 0.973 354 D HN 0.268 nan 8.370 nan 0.000 0.460 355 R N 0.039 120.592 120.500 0.089 0.000 2.900 355 R HA 0.211 4.496 4.340 -0.092 0.000 0.198 355 R C 1.197 177.520 176.300 0.039 0.000 1.053 355 R CA 0.340 56.473 56.100 0.056 0.000 1.132 355 R CB -0.493 29.834 30.300 0.045 0.000 1.041 355 R HN -0.207 nan 8.270 nan 0.000 0.499 356 S N -0.948 114.769 115.700 0.028 0.000 2.601 356 S HA -0.349 4.066 4.470 -0.092 0.000 0.328 356 S C 1.110 175.725 174.600 0.025 0.000 1.320 356 S CA 1.661 59.875 58.200 0.024 0.000 1.117 356 S CB -1.920 61.294 63.200 0.024 0.000 1.242 356 S HN 1.120 nan 8.310 nan 0.000 0.776 357 A N 0.008 122.847 122.820 0.030 0.000 5.578 357 A HA 0.018 4.283 4.320 -0.092 0.000 0.312 357 A C 1.768 179.363 177.584 0.018 0.000 1.861 357 A CA 3.721 55.773 52.037 0.026 0.000 0.719 357 A CB -1.941 17.070 19.000 0.019 0.000 1.323 357 A HN 2.191 nan 8.150 nan 0.000 0.387 358 R N -3.246 117.259 120.500 0.008 0.000 4.018 358 R HA 0.381 4.666 4.340 -0.092 0.000 0.412 358 R C 1.644 177.951 176.300 0.011 0.000 1.112 358 R CA 3.136 59.240 56.100 0.006 0.000 1.358 358 R CB -2.820 27.485 30.300 0.008 0.000 1.925 358 R HN 3.236 nan 8.270 nan 0.000 0.561 359 L N 0.000 121.232 121.223 0.015 0.000 2.949 359 L HA 0.000 4.285 4.340 -0.092 0.000 0.249 359 L CA 0.000 54.850 54.840 0.016 0.000 0.813 359 L CB 0.000 42.066 42.059 0.012 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502