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 2iw8_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEHVDQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.625 174.600 0.041 0.000 1.055 0 S CA 0.000 58.216 58.200 0.027 0.000 1.107 0 S CB 0.000 63.224 63.200 0.040 0.000 0.593 1 M N 2.698 122.295 119.600 -0.004 0.000 2.561 1 M HA 0.267 4.747 4.480 0.000 0.000 0.238 1 M C 1.732 178.051 176.300 0.032 0.000 1.131 1 M CA 0.607 55.906 55.300 -0.003 0.000 1.046 1 M CB -1.137 31.319 32.600 -0.241 0.000 1.532 1 M HN 0.537 nan 8.290 nan 0.000 0.497 2 E N 1.367 121.559 120.200 -0.014 0.000 2.130 2 E HA -0.237 4.113 4.350 0.000 0.000 0.196 2 E C 0.766 177.308 176.600 -0.096 0.000 0.998 2 E CA 1.281 57.653 56.400 -0.046 0.000 0.806 2 E CB 0.109 29.781 29.700 -0.047 0.000 0.738 2 E HN 0.433 nan 8.360 nan 0.000 0.459 3 N N -0.361 118.226 118.700 -0.188 0.000 2.398 3 N HA 0.032 4.772 4.740 0.000 0.000 0.188 3 N C -0.810 174.353 175.510 -0.578 0.000 1.122 3 N CA 0.369 53.194 53.050 -0.376 0.000 0.866 3 N CB 0.069 38.272 38.487 -0.473 0.000 0.970 3 N HN 0.037 nan 8.380 nan 0.000 0.462 4 F N 0.468 120.364 119.950 -0.089 0.000 2.458 4 F HA 0.348 4.875 4.527 -0.000 0.000 0.336 4 F C 0.539 176.287 175.800 -0.088 0.000 1.114 4 F CA -1.107 56.839 58.000 -0.091 0.000 0.987 4 F CB 1.528 40.455 39.000 -0.122 0.000 1.130 4 F HN -0.258 nan 8.300 nan 0.000 0.458 5 Q N 3.590 123.456 119.800 0.110 0.000 2.348 5 Q HA 0.298 4.638 4.340 0.000 0.000 0.265 5 Q C -0.758 175.271 176.000 0.048 0.000 0.998 5 Q CA -0.775 55.054 55.803 0.044 0.000 0.831 5 Q CB 1.288 30.033 28.738 0.011 0.000 1.251 5 Q HN 0.531 nan 8.270 nan 0.000 0.456 6 K N 2.391 122.796 120.400 0.009 0.000 2.401 6 K HA 0.137 4.457 4.320 0.000 0.000 0.278 6 K C -0.058 176.553 176.600 0.018 0.000 1.018 6 K CA 0.064 56.347 56.287 -0.007 0.000 0.981 6 K CB 0.569 33.020 32.500 -0.080 0.000 0.933 6 K HN 0.614 nan 8.250 nan 0.000 0.477 7 V N 2.939 122.877 119.914 0.040 0.000 2.743 7 V HA 0.080 4.200 4.120 0.000 0.000 0.237 7 V C 0.113 176.244 176.094 0.062 0.000 1.113 7 V CA 0.872 63.192 62.300 0.034 0.000 1.141 7 V CB -0.246 31.580 31.823 0.005 0.000 0.873 7 V HN 0.992 nan 8.190 nan 0.000 0.486 8 E N -0.234 120.032 120.200 0.111 0.000 2.422 8 E HA 0.295 4.645 4.350 0.000 0.000 0.280 8 E C -1.201 175.529 176.600 0.217 0.000 1.091 8 E CA -0.873 55.610 56.400 0.139 0.000 0.849 8 E CB 1.634 31.380 29.700 0.075 0.000 1.353 8 E HN 0.077 nan 8.360 nan 0.000 0.449 9 K N 1.424 121.915 120.400 0.152 0.000 2.249 9 K HA 0.298 4.618 4.320 0.000 0.000 0.280 9 K C 0.295 176.852 176.600 -0.072 0.000 1.033 9 K CA -0.231 56.018 56.287 -0.063 0.000 0.946 9 K CB 0.664 33.079 32.500 -0.141 0.000 1.005 9 K HN 0.570 nan 8.250 nan 0.000 0.469 10 I N 1.859 122.353 120.570 -0.127 0.000 2.556 10 I HA 0.191 4.361 4.170 0.000 0.000 0.251 10 I C 1.118 177.171 176.117 -0.108 0.000 1.105 10 I CA 0.497 61.756 61.300 -0.068 0.000 1.436 10 I CB 0.345 38.330 38.000 -0.025 0.000 1.139 10 I HN 0.862 nan 8.210 nan 0.000 0.438 11 G N 0.365 109.061 108.800 -0.173 0.000 2.315 11 G HA2 0.263 4.223 3.960 0.000 0.000 0.294 11 G HA3 0.263 4.223 3.960 0.000 0.000 0.294 11 G C -1.727 173.067 174.900 -0.177 0.000 1.300 11 G CA -0.700 44.309 45.100 -0.152 0.000 0.843 11 G HN 0.057 nan 8.290 nan 0.000 0.527 12 E N -0.418 119.701 120.200 -0.134 0.000 2.191 12 E HA 0.553 4.903 4.350 0.000 0.000 0.263 12 E C 0.503 177.041 176.600 -0.103 0.000 0.881 12 E CA -0.451 55.875 56.400 -0.124 0.000 0.757 12 E CB 2.102 31.746 29.700 -0.093 0.000 1.147 12 E HN 0.704 nan 8.360 nan 0.000 0.414 13 G N 1.067 109.798 108.800 -0.115 0.000 3.075 13 G HA2 0.010 3.970 3.960 0.000 0.000 0.156 13 G HA3 0.010 3.970 3.960 0.000 0.000 0.156 13 G C 0.884 175.758 174.900 -0.044 0.000 1.403 13 G CA -0.020 45.027 45.100 -0.088 0.000 1.033 13 G HN 0.436 nan 8.290 nan 0.000 0.589 14 T N -0.180 114.374 114.554 -0.001 0.000 2.720 14 T HA 0.020 4.370 4.350 0.000 0.000 0.268 14 T C 0.298 175.111 174.700 0.188 0.000 1.037 14 T CA 2.192 64.347 62.100 0.092 0.000 1.144 14 T CB -0.460 68.494 68.868 0.143 0.000 0.864 14 T HN 0.556 nan 8.240 nan 0.000 0.444 15 Y N -1.808 118.485 120.300 -0.012 0.000 2.638 15 Y HA 0.578 5.128 4.550 0.000 0.000 0.335 15 Y C 0.198 176.097 175.900 -0.002 0.000 1.155 15 Y CA -1.413 56.683 58.100 -0.006 0.000 1.046 15 Y CB 0.714 39.175 38.460 0.002 0.000 1.303 15 Y HN 0.303 nan 8.280 nan 0.000 0.460 16 G N 0.242 109.007 108.800 -0.059 0.000 2.692 16 G HA2 0.073 4.033 3.960 0.000 0.000 0.248 16 G HA3 0.073 4.033 3.960 0.000 0.000 0.248 16 G C -1.560 173.257 174.900 -0.138 0.000 1.340 16 G CA -0.224 44.794 45.100 -0.136 0.000 0.896 16 G HN 1.422 nan 8.290 nan 0.000 0.570 17 V N -0.887 118.959 119.914 -0.113 0.000 2.709 17 V HA 0.640 4.761 4.120 0.000 0.000 0.308 17 V C 0.330 176.321 176.094 -0.172 0.000 1.062 17 V CA -0.807 61.395 62.300 -0.163 0.000 0.901 17 V CB 1.778 33.516 31.823 -0.142 0.000 1.003 17 V HN 1.007 nan 8.190 nan 0.000 0.425 18 V N 4.220 123.976 119.914 -0.264 0.000 2.435 18 V HA 0.553 4.673 4.120 0.000 0.000 0.290 18 V C -1.053 174.857 176.094 -0.307 0.000 1.030 18 V CA -0.561 61.643 62.300 -0.160 0.000 0.881 18 V CB 1.373 33.131 31.823 -0.108 0.000 0.983 18 V HN 0.773 nan 8.190 nan 0.000 0.445 19 Y N 2.336 122.661 120.300 0.043 0.000 2.446 19 Y HA 0.479 5.029 4.550 -0.000 0.000 0.345 19 Y C 0.230 176.157 175.900 0.045 0.000 0.984 19 Y CA -0.919 57.206 58.100 0.042 0.000 1.058 19 Y CB 1.806 40.294 38.460 0.046 0.000 1.220 19 Y HN 0.513 nan 8.280 nan 0.000 0.455 20 K N 2.173 122.682 120.400 0.180 0.000 2.276 20 K HA 0.774 5.094 4.320 0.000 0.000 0.283 20 K C -0.964 175.667 176.600 0.052 0.000 1.044 20 K CA -0.092 56.231 56.287 0.059 0.000 0.944 20 K CB 0.467 32.932 32.500 -0.058 0.000 1.012 20 K HN 0.826 nan 8.250 nan 0.000 0.472 21 A N 3.805 126.636 122.820 0.018 0.000 2.564 21 A HA 0.641 4.961 4.320 0.000 0.000 0.288 21 A C -1.518 176.114 177.584 0.080 0.000 1.164 21 A CA -1.118 50.951 52.037 0.052 0.000 0.712 21 A CB 1.273 20.308 19.000 0.059 0.000 1.303 21 A HN 0.924 nan 8.150 nan 0.000 0.418 22 R N 1.105 121.684 120.500 0.132 0.000 2.561 22 R HA 0.469 4.809 4.340 0.000 0.000 0.297 22 R C -1.077 175.308 176.300 0.142 0.000 0.969 22 R CA -0.734 55.439 56.100 0.120 0.000 0.879 22 R CB 1.272 31.591 30.300 0.032 0.000 1.178 22 R HN 0.575 nan 8.270 nan 0.000 0.445 23 N N 2.965 121.724 118.700 0.099 0.000 2.434 23 N HA -0.030 4.710 4.740 0.000 0.000 0.268 23 N C -0.001 175.419 175.510 -0.150 0.000 1.256 23 N CA 0.270 53.203 53.050 -0.195 0.000 0.914 23 N CB 0.971 39.369 38.487 -0.149 0.000 1.088 23 N HN 0.700 nan 8.380 nan 0.000 0.478 24 K N 3.327 123.609 120.400 -0.197 0.000 2.283 24 K HA -0.048 4.272 4.320 0.000 0.000 0.202 24 K C 1.480 178.012 176.600 -0.113 0.000 1.048 24 K CA 0.882 57.094 56.287 -0.125 0.000 0.948 24 K CB 0.350 32.778 32.500 -0.120 0.000 0.742 24 K HN 0.511 nan 8.250 nan 0.000 0.458 25 L N 0.309 121.444 121.223 -0.146 0.000 2.298 25 L HA -0.041 4.299 4.340 0.000 0.000 0.209 25 L C 2.279 179.101 176.870 -0.080 0.000 1.084 25 L CA 1.118 55.892 54.840 -0.111 0.000 0.816 25 L CB -0.051 41.931 42.059 -0.128 0.000 0.967 25 L HN 0.306 nan 8.230 nan 0.000 0.460 26 T N -5.516 108.989 114.554 -0.080 0.000 2.971 26 T HA 0.262 4.612 4.350 0.000 0.000 0.252 26 T C 1.469 176.151 174.700 -0.029 0.000 1.022 26 T CA 0.543 62.615 62.100 -0.047 0.000 0.980 26 T CB 0.989 69.835 68.868 -0.038 0.000 1.044 26 T HN 0.336 nan 8.240 nan 0.000 0.501 27 G N 1.581 110.361 108.800 -0.033 0.000 2.205 27 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 27 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 27 G C -0.099 174.805 174.900 0.007 0.000 0.980 27 G CA 0.280 45.371 45.100 -0.014 0.000 0.632 27 G HN 0.844 nan 8.290 nan 0.000 0.533 28 E N 0.779 120.990 120.200 0.019 0.000 2.417 28 E HA 0.354 4.704 4.350 0.000 0.000 0.261 28 E C 0.411 177.059 176.600 0.080 0.000 1.000 28 E CA -0.328 56.104 56.400 0.054 0.000 0.919 28 E CB 0.553 30.296 29.700 0.071 0.000 0.955 28 E HN 0.170 nan 8.360 nan 0.000 0.455 29 V N 6.060 126.015 119.914 0.067 0.000 2.488 29 V HA 0.176 4.296 4.120 0.000 0.000 0.277 29 V C 0.380 176.537 176.094 0.106 0.000 1.046 29 V CA -0.283 62.042 62.300 0.041 0.000 0.986 29 V CB 0.781 32.581 31.823 -0.038 0.000 0.989 29 V HN 0.533 nan 8.190 nan 0.000 0.475 30 V N 2.259 122.237 119.914 0.108 0.000 3.046 30 V HA 1.018 5.138 4.120 0.000 0.000 0.316 30 V C -0.045 176.143 176.094 0.157 0.000 1.104 30 V CA -1.059 61.333 62.300 0.152 0.000 1.006 30 V CB 2.003 33.891 31.823 0.108 0.000 1.058 30 V HN 0.972 nan 8.190 nan 0.000 0.440 31 A N 2.955 125.908 122.820 0.221 0.000 2.271 31 A HA 0.819 5.139 4.320 0.000 0.000 0.317 31 A C -0.580 177.130 177.584 0.211 0.000 1.245 31 A CA -0.602 51.572 52.037 0.229 0.000 0.857 31 A CB 0.337 19.464 19.000 0.211 0.000 1.175 31 A HN 0.925 nan 8.150 nan 0.000 0.512 32 L N 2.715 124.038 121.223 0.167 0.000 2.262 32 L HA 0.385 4.725 4.340 0.000 0.000 0.288 32 L C 0.334 177.364 176.870 0.266 0.000 1.035 32 L CA -0.401 54.539 54.840 0.168 0.000 0.820 32 L CB 1.369 43.480 42.059 0.087 0.000 1.204 32 L HN 0.713 nan 8.230 nan 0.000 0.424 33 K N 4.386 124.938 120.400 0.253 0.000 2.284 33 K HA 0.181 4.501 4.320 0.000 0.000 0.287 33 K C -0.335 176.316 176.600 0.085 0.000 1.081 33 K CA -0.470 55.910 56.287 0.154 0.000 0.910 33 K CB 0.648 33.253 32.500 0.174 0.000 1.088 33 K HN 0.303 nan 8.250 nan 0.000 0.478 34 K N 6.045 126.477 120.400 0.054 0.000 2.234 34 K HA 0.262 4.582 4.320 0.000 0.000 0.277 34 K C -0.997 175.518 176.600 -0.141 0.000 1.038 34 K CA -0.505 55.686 56.287 -0.159 0.000 0.888 34 K CB 0.561 33.064 32.500 0.005 0.000 1.091 34 K HN 0.581 nan 8.250 nan 0.000 0.467 35 I N 4.911 125.367 120.570 -0.189 0.000 2.382 35 I HA 0.340 4.510 4.170 0.000 0.000 0.286 35 I C 0.013 176.091 176.117 -0.065 0.000 1.002 35 I CA -0.802 60.473 61.300 -0.042 0.000 1.135 35 I CB 1.630 39.682 38.000 0.087 0.000 1.288 35 I HN 0.340 nan 8.210 nan 0.000 0.448 36 R N 5.941 126.429 120.500 -0.021 0.000 2.298 36 R HA 0.582 4.922 4.340 0.000 0.000 0.310 36 R C -0.369 175.942 176.300 0.018 0.000 1.068 36 R CA -0.226 55.867 56.100 -0.011 0.000 0.957 36 R CB 0.811 31.112 30.300 0.003 0.000 1.003 36 R HN 0.554 nan 8.270 nan 0.000 0.454 37 L N 0.899 122.134 121.223 0.019 0.000 2.849 37 L HA 0.455 4.795 4.340 0.000 0.000 0.230 37 L C 0.304 177.189 176.870 0.025 0.000 1.589 37 L CA -0.536 54.323 54.840 0.032 0.000 1.664 37 L CB 0.619 42.709 42.059 0.052 0.000 2.392 37 L HN 0.587 nan 8.230 nan 0.000 0.586 38 D N -2.997 117.419 120.400 0.026 0.000 1.356 38 D HA 0.048 4.688 4.640 0.000 0.000 0.782 38 D C -0.708 175.603 176.300 0.018 0.000 0.612 38 D CA 0.869 54.881 54.000 0.020 0.000 1.278 38 D CB 0.538 41.348 40.800 0.017 0.000 1.260 38 D HN 0.618 nan 8.370 nan 0.000 0.451 39 T N 0.759 115.325 114.554 0.019 0.000 0.541 39 T HA -0.148 4.202 4.350 0.000 0.000 0.774 39 T C 0.251 174.959 174.700 0.013 0.000 0.992 39 T CA 1.109 63.219 62.100 0.016 0.000 4.077 39 T CB -0.416 68.460 68.868 0.013 0.000 2.303 39 T HN 0.328 nan 8.240 nan 0.000 0.398 40 E N -1.349 118.858 120.200 0.011 0.000 3.799 40 E HA -0.259 4.091 4.350 0.000 0.000 0.320 40 E C 0.595 177.201 176.600 0.010 0.000 0.760 40 E CA 1.916 58.322 56.400 0.010 0.000 1.153 40 E CB -1.596 28.110 29.700 0.009 0.000 1.589 40 E HN 0.787 nan 8.360 nan 0.000 0.448 41 T N -1.766 112.795 114.554 0.011 0.000 2.213 41 T HA 0.257 4.607 4.350 0.000 0.000 0.184 41 T C 0.557 175.263 174.700 0.009 0.000 0.716 41 T CA -0.653 61.453 62.100 0.010 0.000 1.296 41 T CB 0.203 69.078 68.868 0.011 0.000 2.422 41 T HN -0.117 nan 8.240 nan 0.000 0.446 42 E N 0.684 120.889 120.200 0.008 0.000 2.498 42 E HA 0.387 4.737 4.350 0.000 0.000 0.203 42 E C 1.100 177.703 176.600 0.005 0.000 1.013 42 E CA 0.621 57.023 56.400 0.005 0.000 0.927 42 E CB 0.428 30.128 29.700 -0.000 0.000 1.012 42 E HN 0.856 nan 8.360 nan 0.000 0.482 43 G N 0.877 109.684 108.800 0.012 0.000 2.512 43 G HA2 -0.298 3.662 3.960 0.000 0.000 0.240 43 G HA3 -0.298 3.662 3.960 0.000 0.000 0.240 43 G C -0.123 174.786 174.900 0.014 0.000 1.246 43 G CA -0.244 44.867 45.100 0.018 0.000 0.919 43 G HN 0.065 nan 8.290 nan 0.000 0.577 44 V N 3.260 123.181 119.914 0.012 0.000 2.508 44 V HA 0.422 4.542 4.120 0.000 0.000 0.281 44 V C -1.344 174.724 176.094 -0.042 0.000 1.041 44 V CA -0.434 61.861 62.300 -0.007 0.000 1.016 44 V CB 0.964 32.775 31.823 -0.019 0.000 0.984 44 V HN 0.644 nan 8.190 nan 0.000 0.478 45 P HA 0.127 nan 4.420 nan 0.000 0.271 45 P C 0.969 178.170 177.300 -0.164 0.000 1.216 45 P CA -0.120 62.903 63.100 -0.129 0.000 0.776 45 P CB 0.711 32.287 31.700 -0.207 0.000 0.881 46 S N 1.347 116.967 115.700 -0.133 0.000 2.387 46 S HA -0.234 4.236 4.470 0.000 0.000 0.230 46 S C 1.735 176.233 174.600 -0.170 0.000 1.035 46 S CA 2.043 60.173 58.200 -0.116 0.000 1.014 46 S CB -1.911 61.245 63.200 -0.073 0.000 0.836 46 S HN 0.628 nan 8.310 nan 0.000 0.466 47 T N 0.864 115.240 114.554 -0.297 0.000 2.684 47 T HA -0.009 4.341 4.350 0.000 0.000 0.267 47 T C 2.030 176.474 174.700 -0.426 0.000 1.036 47 T CA 1.416 63.262 62.100 -0.425 0.000 1.148 47 T CB -1.114 67.309 68.868 -0.742 0.000 0.863 47 T HN 0.642 nan 8.240 nan 0.000 0.436 48 A N 1.338 123.847 122.820 -0.517 0.000 1.902 48 A HA 0.128 4.448 4.320 0.000 0.000 0.217 48 A C 2.417 179.976 177.584 -0.042 0.000 1.181 48 A CA 1.316 53.285 52.037 -0.114 0.000 0.623 48 A CB -0.860 18.122 19.000 -0.031 0.000 0.818 48 A HN 0.571 nan 8.150 nan 0.000 0.443 49 I N -0.897 119.624 120.570 -0.082 0.000 2.179 49 I HA -0.281 3.889 4.170 0.000 0.000 0.242 49 I C 2.837 178.937 176.117 -0.028 0.000 1.088 49 I CA 1.498 62.765 61.300 -0.054 0.000 1.357 49 I CB -0.251 37.715 38.000 -0.056 0.000 1.051 49 I HN 0.283 nan 8.210 nan 0.000 0.409 50 R N 0.219 120.703 120.500 -0.027 0.000 2.062 50 R HA -0.205 4.135 4.340 0.000 0.000 0.231 50 R C 2.293 178.621 176.300 0.047 0.000 1.136 50 R CA 1.735 57.839 56.100 0.006 0.000 0.948 50 R CB -0.407 29.895 30.300 0.003 0.000 0.845 50 R HN 0.386 nan 8.270 nan 0.000 0.430 51 E N 0.984 121.235 120.200 0.085 0.000 2.058 51 E HA -0.216 4.134 4.350 0.000 0.000 0.194 51 E C 1.933 178.590 176.600 0.095 0.000 0.997 51 E CA 1.395 57.893 56.400 0.163 0.000 0.801 51 E CB -0.053 29.827 29.700 0.300 0.000 0.746 51 E HN 0.271 nan 8.360 nan 0.000 0.450 52 I N 1.079 121.685 120.570 0.060 0.000 2.142 52 I HA -0.282 3.888 4.170 0.000 0.000 0.240 52 I C 2.801 178.905 176.117 -0.021 0.000 1.078 52 I CA 1.428 62.728 61.300 -0.001 0.000 1.343 52 I CB -0.424 37.560 38.000 -0.027 0.000 1.046 52 I HN 0.226 nan 8.210 nan 0.000 0.405 53 S N 1.406 117.098 115.700 -0.013 0.000 2.368 53 S HA -0.120 4.350 4.470 0.000 0.000 0.225 53 S C 1.999 176.590 174.600 -0.015 0.000 1.030 53 S CA 0.968 59.158 58.200 -0.017 0.000 0.999 53 S CB -0.923 62.269 63.200 -0.014 0.000 0.844 53 S HN 0.399 nan 8.310 nan 0.000 0.459 54 L N 0.056 121.276 121.223 -0.004 0.000 2.056 54 L HA 0.022 4.362 4.340 0.000 0.000 0.207 54 L C 2.504 179.330 176.870 -0.073 0.000 1.078 54 L CA 0.589 55.422 54.840 -0.011 0.000 0.749 54 L CB -0.632 41.451 42.059 0.040 0.000 0.901 54 L HN 0.276 nan 8.230 nan 0.000 0.433 55 L N 0.165 121.324 121.223 -0.106 0.000 2.201 55 L HA -0.144 4.196 4.340 0.000 0.000 0.212 55 L C 2.397 179.209 176.870 -0.097 0.000 1.105 55 L CA 1.588 56.330 54.840 -0.163 0.000 0.775 55 L CB -0.812 41.173 42.059 -0.123 0.000 0.913 55 L HN 0.187 nan 8.230 nan 0.000 0.440 56 K N -0.625 119.735 120.400 -0.066 0.000 2.280 56 K HA -0.141 4.179 4.320 0.000 0.000 0.202 56 K C 1.702 178.289 176.600 -0.021 0.000 1.047 56 K CA 1.063 57.323 56.287 -0.046 0.000 0.942 56 K CB 0.047 32.524 32.500 -0.039 0.000 0.739 56 K HN 0.463 nan 8.250 nan 0.000 0.457 57 E N 0.319 120.510 120.200 -0.015 0.000 2.276 57 E HA 0.019 4.370 4.350 0.000 0.000 0.193 57 E C 0.216 176.837 176.600 0.034 0.000 0.983 57 E CA 0.251 56.660 56.400 0.015 0.000 0.861 57 E CB 0.298 30.010 29.700 0.020 0.000 0.817 57 E HN 0.177 nan 8.360 nan 0.000 0.485 58 L N 2.892 124.120 121.223 0.008 0.000 2.598 58 L HA 0.199 4.539 4.340 0.000 0.000 0.241 58 L C -0.274 176.615 176.870 0.031 0.000 1.244 58 L CA -0.381 54.514 54.840 0.092 0.000 1.198 58 L CB -0.244 41.804 42.059 -0.019 0.000 1.448 58 L HN -0.043 nan 8.230 nan 0.000 0.406 59 N N 1.849 120.572 118.700 0.037 0.000 2.406 59 N HA 0.218 4.958 4.740 0.000 0.000 0.251 59 N C -0.814 174.526 175.510 -0.283 0.000 1.069 59 N CA -0.070 52.933 53.050 -0.079 0.000 0.947 59 N CB 0.972 39.437 38.487 -0.038 0.000 1.111 59 N HN 0.438 nan 8.380 nan 0.000 0.497 60 H N 1.718 120.533 119.070 -0.425 0.000 3.086 60 H HA 0.199 4.755 4.556 0.000 0.000 0.353 60 H C -2.022 173.121 175.328 -0.309 0.000 1.134 60 H CA -1.034 54.659 56.048 -0.592 0.000 1.248 60 H CB 1.872 31.045 29.762 -0.982 0.000 1.878 60 H HN 0.213 nan 8.280 nan 0.000 0.527 61 P HA -0.118 nan 4.420 nan 0.000 0.220 61 P C -0.247 176.977 177.300 -0.126 0.000 1.144 61 P CA 1.275 64.186 63.100 -0.315 0.000 0.800 61 P CB 0.275 31.760 31.700 -0.360 0.000 0.772 62 N N -0.924 117.819 118.700 0.071 0.000 2.275 62 N HA 0.259 4.999 4.740 0.000 0.000 0.236 62 N C -0.048 175.527 175.510 0.108 0.000 1.154 62 N CA -0.120 52.999 53.050 0.115 0.000 0.866 62 N CB 0.408 38.976 38.487 0.135 0.000 1.093 62 N HN 0.144 nan 8.380 nan 0.000 0.515 63 I N 0.448 121.074 120.570 0.094 0.000 2.498 63 I HA 0.231 4.401 4.170 0.000 0.000 0.290 63 I C -0.142 176.002 176.117 0.046 0.000 1.032 63 I CA -1.150 60.206 61.300 0.093 0.000 1.073 63 I CB 2.378 40.407 38.000 0.049 0.000 1.251 63 I HN -0.210 nan 8.210 nan 0.000 0.426 64 V N 6.335 126.298 119.914 0.081 0.000 2.644 64 V HA -0.070 4.050 4.120 0.000 0.000 0.305 64 V C 0.479 176.643 176.094 0.117 0.000 1.053 64 V CA 0.537 62.874 62.300 0.062 0.000 1.186 64 V CB 0.765 32.589 31.823 0.002 0.000 0.895 64 V HN 0.654 nan 8.190 nan 0.000 0.490 65 K N 5.732 126.217 120.400 0.140 0.000 2.248 65 K HA 0.339 4.659 4.320 0.000 0.000 0.281 65 K C -0.684 176.033 176.600 0.194 0.000 1.054 65 K CA -0.786 55.572 56.287 0.118 0.000 0.903 65 K CB 0.941 33.470 32.500 0.048 0.000 1.077 65 K HN 0.563 nan 8.250 nan 0.000 0.474 66 L N 6.590 127.837 121.223 0.040 0.000 2.315 66 L HA 0.134 4.474 4.340 0.000 0.000 0.283 66 L C 0.319 177.086 176.870 -0.173 0.000 1.089 66 L CA 0.402 55.084 54.840 -0.263 0.000 0.833 66 L CB 0.560 42.426 42.059 -0.322 0.000 1.170 66 L HN 0.829 nan 8.230 nan 0.000 0.442 67 L N 2.869 123.986 121.223 -0.176 0.000 2.298 67 L HA 0.320 4.660 4.340 0.000 0.000 0.209 67 L C 0.087 176.914 176.870 -0.071 0.000 1.084 67 L CA 0.298 55.094 54.840 -0.074 0.000 0.816 67 L CB -0.024 42.029 42.059 -0.009 0.000 0.967 67 L HN 0.637 nan 8.230 nan 0.000 0.460 68 D N -1.942 118.386 120.400 -0.119 0.000 2.694 68 D HA 0.344 4.984 4.640 0.000 0.000 0.260 68 D C -1.520 174.720 176.300 -0.099 0.000 1.250 68 D CA -0.194 53.766 54.000 -0.067 0.000 0.763 68 D CB 2.694 43.496 40.800 0.003 0.000 1.311 68 D HN -0.350 nan 8.370 nan 0.000 0.420 69 V N 2.467 122.355 119.914 -0.043 0.000 2.443 69 V HA 0.498 4.618 4.120 0.000 0.000 0.293 69 V C -0.092 176.035 176.094 0.056 0.000 1.021 69 V CA -0.573 61.716 62.300 -0.019 0.000 0.848 69 V CB 1.379 33.176 31.823 -0.044 0.000 0.998 69 V HN 0.415 nan 8.190 nan 0.000 0.424 70 I N 4.780 125.413 120.570 0.105 0.000 2.328 70 I HA 0.397 4.567 4.170 0.000 0.000 0.287 70 I C -0.050 176.216 176.117 0.249 0.000 1.012 70 I CA -0.160 61.236 61.300 0.161 0.000 1.195 70 I CB 0.693 38.775 38.000 0.137 0.000 1.350 70 I HN 0.663 nan 8.210 nan 0.000 0.464 71 H N 6.106 125.228 119.070 0.086 0.000 2.792 71 H HA 0.406 4.962 4.556 0.000 0.000 0.298 71 H C -0.732 174.634 175.328 0.063 0.000 1.042 71 H CA -0.550 55.538 56.048 0.067 0.000 1.300 71 H CB 0.851 30.637 29.762 0.040 0.000 1.431 71 H HN 0.566 nan 8.280 nan 0.000 0.496 72 T N 2.362 116.937 114.554 0.036 0.000 2.849 72 T HA -0.040 4.310 4.350 0.000 0.000 0.276 72 T C 1.543 176.139 174.700 -0.175 0.000 0.971 72 T CA -0.769 61.294 62.100 -0.061 0.000 0.949 72 T CB 1.257 70.153 68.868 0.046 0.000 1.093 72 T HN 0.759 nan 8.240 nan 0.000 0.545 73 E N 0.559 120.690 120.200 -0.114 0.000 2.358 73 E HA -0.143 4.207 4.350 0.000 0.000 0.195 73 E C 0.929 177.520 176.600 -0.015 0.000 1.010 73 E CA 1.320 57.671 56.400 -0.082 0.000 0.856 73 E CB -0.244 29.422 29.700 -0.057 0.000 0.795 73 E HN 0.754 nan 8.360 nan 0.000 0.504 74 N N -0.456 118.247 118.700 0.004 0.000 2.460 74 N HA 0.116 4.856 4.740 0.000 0.000 0.193 74 N C -0.014 175.508 175.510 0.020 0.000 1.080 74 N CA -0.268 52.793 53.050 0.018 0.000 0.869 74 N CB 0.443 38.942 38.487 0.020 0.000 1.201 74 N HN -0.174 nan 8.380 nan 0.000 0.457 75 K N 0.035 120.452 120.400 0.028 0.000 2.427 75 K HA 0.473 4.793 4.320 0.000 0.000 0.252 75 K C -2.099 174.508 176.600 0.013 0.000 0.931 75 K CA -0.672 55.595 56.287 -0.034 0.000 0.793 75 K CB 2.049 34.512 32.500 -0.062 0.000 1.211 75 K HN -0.024 nan 8.250 nan 0.000 0.426 76 L N 3.978 125.163 121.223 -0.063 0.000 2.322 76 L HA 0.505 4.845 4.340 0.000 0.000 0.281 76 L C -1.639 175.121 176.870 -0.184 0.000 1.014 76 L CA -0.406 54.435 54.840 0.001 0.000 0.815 76 L CB 0.864 42.946 42.059 0.038 0.000 1.247 76 L HN 0.595 nan 8.230 nan 0.000 0.421 77 Y N 5.019 125.342 120.300 0.038 0.000 2.338 77 Y HA 0.457 5.007 4.550 0.000 0.000 0.328 77 Y C -0.385 175.479 175.900 -0.061 0.000 0.965 77 Y CA -0.706 57.388 58.100 -0.011 0.000 1.208 77 Y CB 1.403 39.837 38.460 -0.044 0.000 1.132 77 Y HN 0.313 nan 8.280 nan 0.000 0.469 78 L N 4.849 126.104 121.223 0.054 0.000 2.313 78 L HA 0.407 4.747 4.340 0.000 0.000 0.282 78 L C -0.393 176.377 176.870 -0.167 0.000 1.092 78 L CA -0.869 53.892 54.840 -0.132 0.000 0.831 78 L CB 0.561 42.506 42.059 -0.190 0.000 1.159 78 L HN 0.284 nan 8.230 nan 0.000 0.442 79 V N 4.547 124.299 119.914 -0.270 0.000 2.364 79 V HA 0.376 4.496 4.120 0.000 0.000 0.272 79 V C -0.083 175.852 176.094 -0.265 0.000 1.036 79 V CA -0.144 62.022 62.300 -0.223 0.000 0.880 79 V CB 0.907 32.605 31.823 -0.210 0.000 0.991 79 V HN 0.408 nan 8.190 nan 0.000 0.460 80 F N 2.179 122.119 119.950 -0.017 0.000 2.556 80 F HA 0.467 4.994 4.527 0.000 0.000 0.327 80 F C 0.754 176.571 175.800 0.029 0.000 1.059 80 F CA -1.054 56.949 58.000 0.005 0.000 0.953 80 F CB 1.360 40.365 39.000 0.008 0.000 1.227 80 F HN 0.608 nan 8.300 nan 0.000 0.478 81 E N 0.991 121.340 120.200 0.249 0.000 2.414 81 E HA -0.037 4.313 4.350 0.000 0.000 0.263 81 E C -0.627 176.080 176.600 0.178 0.000 1.000 81 E CA -0.335 56.167 56.400 0.170 0.000 0.914 81 E CB 0.619 30.383 29.700 0.107 0.000 0.948 81 E HN 0.587 nan 8.360 nan 0.000 0.444 82 H N 3.100 122.214 119.070 0.072 0.000 2.646 82 H HA 0.245 4.801 4.556 -0.000 0.000 0.325 82 H C -0.862 174.474 175.328 0.014 0.000 1.075 82 H CA -0.591 55.482 56.048 0.042 0.000 1.421 82 H CB 0.926 30.715 29.762 0.046 0.000 1.461 82 H HN 0.362 nan 8.280 nan 0.000 0.525 83 V N 4.955 124.572 119.914 -0.494 0.000 2.881 83 V HA 0.048 4.168 4.120 0.000 0.000 0.316 83 V C 0.958 176.702 176.094 -0.583 0.000 1.070 83 V CA -0.704 61.367 62.300 -0.383 0.000 0.976 83 V CB 1.950 33.624 31.823 -0.247 0.000 1.038 83 V HN 0.850 nan 8.190 nan 0.000 0.446 84 D N 0.667 120.901 120.400 -0.276 0.000 2.183 84 D HA 0.018 4.658 4.640 0.000 0.000 0.205 84 D C 0.579 176.820 176.300 -0.099 0.000 0.962 84 D CA 1.056 54.972 54.000 -0.141 0.000 0.849 84 D CB 0.890 41.667 40.800 -0.038 0.000 0.978 84 D HN 0.615 nan 8.370 nan 0.000 0.488 85 Q N 0.574 120.303 119.800 -0.119 0.000 2.578 85 Q HA 0.191 4.531 4.340 0.000 0.000 0.284 85 Q C -2.167 173.780 176.000 -0.089 0.000 0.960 85 Q CA -0.825 54.942 55.803 -0.061 0.000 0.809 85 Q CB 2.061 30.800 28.738 0.003 0.000 1.462 85 Q HN -0.068 nan 8.270 nan 0.000 0.392 86 D N 0.873 121.243 120.400 -0.049 0.000 2.277 86 D HA 0.187 4.827 4.640 0.000 0.000 0.250 86 D C 0.691 176.992 176.300 0.002 0.000 1.032 86 D CA -0.697 53.267 54.000 -0.061 0.000 0.947 86 D CB 0.942 41.704 40.800 -0.064 0.000 1.159 86 D HN 0.472 nan 8.370 nan 0.000 0.460 87 L N 0.664 121.874 121.223 -0.022 0.000 2.083 87 L HA -0.117 4.223 4.340 0.000 0.000 0.209 87 L C 2.030 178.996 176.870 0.160 0.000 1.083 87 L CA 1.779 56.661 54.840 0.071 0.000 0.752 87 L CB -0.758 41.299 42.059 -0.004 0.000 0.899 87 L HN 0.586 nan 8.230 nan 0.000 0.433 88 K N 0.074 120.525 120.400 0.086 0.000 2.009 88 K HA -0.272 4.048 4.320 0.000 0.000 0.210 88 K C 2.295 178.954 176.600 0.099 0.000 1.049 88 K CA 1.993 58.335 56.287 0.091 0.000 0.929 88 K CB -0.219 32.313 32.500 0.055 0.000 0.714 88 K HN 0.358 nan 8.250 nan 0.000 0.440 89 K N -0.442 120.013 120.400 0.091 0.000 2.097 89 K HA -0.168 4.152 4.320 0.000 0.000 0.206 89 K C 2.182 178.857 176.600 0.124 0.000 1.049 89 K CA 1.371 57.710 56.287 0.086 0.000 0.933 89 K CB -0.268 32.274 32.500 0.070 0.000 0.717 89 K HN 0.098 nan 8.250 nan 0.000 0.442 90 F N 1.207 121.176 119.950 0.032 0.000 2.146 90 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 90 F C 1.977 177.825 175.800 0.080 0.000 1.096 90 F CA 1.428 59.463 58.000 0.058 0.000 1.275 90 F CB -0.077 38.975 39.000 0.086 0.000 1.008 90 F HN -0.022 nan 8.300 nan 0.000 0.480 91 M N -0.127 119.510 119.600 0.061 0.000 2.175 91 M HA -0.198 4.282 4.480 0.000 0.000 0.264 91 M C 1.697 177.957 176.300 -0.066 0.000 1.063 91 M CA 1.592 56.876 55.300 -0.026 0.000 1.119 91 M CB -0.524 32.130 32.600 0.091 0.000 1.377 91 M HN 0.044 nan 8.290 nan 0.000 0.415 92 D N 0.667 121.054 120.400 -0.021 0.000 2.097 92 D HA -0.096 4.544 4.640 0.000 0.000 0.195 92 D C 1.957 178.221 176.300 -0.061 0.000 0.989 92 D CA 1.634 55.621 54.000 -0.021 0.000 0.827 92 D CB -0.234 40.571 40.800 0.008 0.000 0.966 92 D HN 0.325 nan 8.370 nan 0.000 0.456 93 A N 0.323 123.087 122.820 -0.093 0.000 2.019 93 A HA -0.094 4.226 4.320 0.000 0.000 0.219 93 A C 2.134 179.609 177.584 -0.181 0.000 1.164 93 A CA 1.147 53.111 52.037 -0.122 0.000 0.644 93 A CB -0.288 18.647 19.000 -0.109 0.000 0.805 93 A HN 0.100 nan 8.150 nan 0.000 0.449 94 S N -0.201 115.342 115.700 -0.262 0.000 2.754 94 S HA 0.340 4.810 4.470 0.000 0.000 0.223 94 S C 1.819 176.361 174.600 -0.097 0.000 0.951 94 S CA 0.393 58.468 58.200 -0.208 0.000 0.954 94 S CB -0.339 62.682 63.200 -0.297 0.000 0.780 94 S HN 0.739 nan 8.310 nan 0.000 0.509 95 A N 1.497 124.270 122.820 -0.079 0.000 1.915 95 A HA -0.161 4.159 4.320 0.000 0.000 0.220 95 A C 1.696 179.259 177.584 -0.035 0.000 1.198 95 A CA 1.713 53.722 52.037 -0.047 0.000 0.647 95 A CB -0.340 18.638 19.000 -0.037 0.000 0.825 95 A HN 0.562 nan 8.150 nan 0.000 0.456 96 L N -1.692 119.514 121.223 -0.029 0.000 2.817 96 L HA 0.071 4.411 4.340 0.000 0.000 0.248 96 L C 2.164 179.029 176.870 -0.008 0.000 1.133 96 L CA 0.798 55.627 54.840 -0.018 0.000 0.935 96 L CB 0.431 42.481 42.059 -0.015 0.000 1.266 96 L HN 0.539 nan 8.230 nan 0.000 0.535 97 T N -2.945 111.612 114.554 0.004 0.000 3.010 97 T HA 0.408 4.758 4.350 0.000 0.000 0.252 97 T C 1.129 175.831 174.700 0.004 0.000 1.047 97 T CA 0.435 62.554 62.100 0.031 0.000 1.140 97 T CB 0.160 69.100 68.868 0.120 0.000 0.885 97 T HN 0.311 nan 8.240 nan 0.000 0.464 98 G N 1.311 110.105 108.800 -0.010 0.000 2.781 98 G HA2 -0.058 3.902 3.960 0.000 0.000 0.683 98 G HA3 -0.058 3.902 3.960 0.000 0.000 0.683 98 G C -0.733 174.134 174.900 -0.054 0.000 1.390 98 G CA -0.619 44.461 45.100 -0.032 0.000 0.850 98 G HN 0.653 nan 8.290 nan 0.000 0.557 99 I N 1.862 122.404 120.570 -0.047 0.000 2.315 99 I HA 0.304 4.474 4.170 0.000 0.000 0.291 99 I C -1.784 174.267 176.117 -0.110 0.000 1.006 99 I CA -1.946 59.320 61.300 -0.057 0.000 1.265 99 I CB 1.607 39.672 38.000 0.108 0.000 1.387 99 I HN 0.221 nan 8.210 nan 0.000 0.475 100 P HA -0.042 nan 4.420 nan 0.000 0.264 100 P C 0.925 178.176 177.300 -0.081 0.000 1.183 100 P CA -0.111 62.885 63.100 -0.173 0.000 0.763 100 P CB 0.775 32.334 31.700 -0.234 0.000 0.807 101 L N 5.465 126.664 121.223 -0.040 0.000 2.042 101 L HA -0.120 4.220 4.340 0.000 0.000 0.210 101 L C -0.804 176.047 176.870 -0.030 0.000 1.076 101 L CA 2.472 57.319 54.840 0.011 0.000 0.749 101 L CB -1.697 40.379 42.059 0.028 0.000 0.893 101 L HN 0.367 nan 8.230 nan 0.000 0.432 102 P HA -0.194 nan 4.420 nan 0.000 0.217 102 P C 1.715 178.941 177.300 -0.123 0.000 1.148 102 P CA 1.153 64.192 63.100 -0.102 0.000 0.828 102 P CB 0.050 31.692 31.700 -0.096 0.000 0.783 103 L N -1.171 119.956 121.223 -0.160 0.000 2.131 103 L HA 0.012 4.352 4.340 0.000 0.000 0.206 103 L C 2.188 178.847 176.870 -0.351 0.000 1.087 103 L CA 1.335 55.977 54.840 -0.331 0.000 0.767 103 L CB -0.974 40.891 42.059 -0.323 0.000 0.917 103 L HN -0.154 nan 8.230 nan 0.000 0.441 104 I N -0.398 120.124 120.570 -0.080 0.000 2.208 104 I HA -0.351 3.819 4.170 0.000 0.000 0.245 104 I C 2.510 178.740 176.117 0.188 0.000 1.097 104 I CA 1.655 63.029 61.300 0.123 0.000 1.363 104 I CB -0.383 37.758 38.000 0.235 0.000 1.051 104 I HN 0.294 nan 8.210 nan 0.000 0.413 105 K N 0.412 120.888 120.400 0.127 0.000 2.062 105 K HA -0.156 4.164 4.320 0.000 0.000 0.205 105 K C 2.378 179.114 176.600 0.227 0.000 1.051 105 K CA 1.460 57.839 56.287 0.154 0.000 0.941 105 K CB -0.057 32.329 32.500 -0.191 0.000 0.719 105 K HN 0.094 nan 8.250 nan 0.000 0.440 106 S N -0.316 115.431 115.700 0.077 0.000 2.359 106 S HA -0.169 4.301 4.470 0.000 0.000 0.224 106 S C 1.909 176.675 174.600 0.277 0.000 1.035 106 S CA 1.128 59.397 58.200 0.114 0.000 1.018 106 S CB -0.361 62.837 63.200 -0.004 0.000 0.876 106 S HN 0.386 nan 8.310 nan 0.000 0.448 107 Y N 0.976 121.337 120.300 0.101 0.000 2.163 107 Y HA 0.034 4.584 4.550 -0.000 0.000 0.288 107 Y C 2.304 178.246 175.900 0.070 0.000 1.136 107 Y CA 0.500 58.639 58.100 0.065 0.000 1.147 107 Y CB -1.332 37.163 38.460 0.058 0.000 0.987 107 Y HN 0.292 nan 8.280 nan 0.000 0.509 108 L N -0.843 120.552 121.223 0.287 0.000 2.046 108 L HA -0.216 4.124 4.340 0.000 0.000 0.208 108 L C 2.266 179.226 176.870 0.151 0.000 1.077 108 L CA 1.485 56.435 54.840 0.183 0.000 0.747 108 L CB -1.136 40.979 42.059 0.094 0.000 0.896 108 L HN 0.103 nan 8.230 nan 0.000 0.432 109 F N 0.305 120.229 119.950 -0.043 0.000 2.069 109 F HA -0.294 4.233 4.527 0.000 0.000 0.298 109 F C 2.558 178.224 175.800 -0.224 0.000 1.113 109 F CA 2.156 59.880 58.000 -0.459 0.000 1.214 109 F CB -0.504 38.178 39.000 -0.530 0.000 0.978 109 F HN 0.224 nan 8.300 nan 0.000 0.474 110 Q N -0.005 119.788 119.800 -0.013 0.000 2.061 110 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 110 Q C 2.363 178.309 176.000 -0.091 0.000 0.984 110 Q CA 2.088 57.862 55.803 -0.050 0.000 0.846 110 Q CB -0.488 28.284 28.738 0.056 0.000 0.902 110 Q HN 0.469 nan 8.270 nan 0.000 0.421 111 L N 0.249 121.433 121.223 -0.065 0.000 2.083 111 L HA -0.214 4.126 4.340 0.000 0.000 0.209 111 L C 2.284 179.079 176.870 -0.126 0.000 1.083 111 L CA 0.915 55.701 54.840 -0.091 0.000 0.752 111 L CB -0.359 41.661 42.059 -0.065 0.000 0.899 111 L HN 0.249 nan 8.230 nan 0.000 0.433 112 L N -1.045 120.085 121.223 -0.154 0.000 2.141 112 L HA -0.192 4.148 4.340 0.000 0.000 0.209 112 L C 2.679 179.416 176.870 -0.223 0.000 1.094 112 L CA 1.000 55.736 54.840 -0.173 0.000 0.763 112 L CB -0.404 41.545 42.059 -0.183 0.000 0.908 112 L HN 0.322 nan 8.230 nan 0.000 0.437 113 Q N -0.218 119.404 119.800 -0.296 0.000 2.020 113 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 113 Q C 2.326 178.173 176.000 -0.254 0.000 0.982 113 Q CA 1.646 57.311 55.803 -0.230 0.000 0.838 113 Q CB -0.485 28.157 28.738 -0.160 0.000 0.899 113 Q HN 0.599 nan 8.270 nan 0.000 0.423 114 G N 0.841 109.499 108.800 -0.236 0.000 2.442 114 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 114 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 114 G C 1.341 176.121 174.900 -0.201 0.000 1.141 114 G CA 0.587 45.497 45.100 -0.316 0.000 0.763 114 G HN 0.196 nan 8.290 nan 0.000 0.554 115 L N 1.094 122.203 121.223 -0.190 0.000 2.109 115 L HA 0.306 4.646 4.340 0.000 0.000 0.207 115 L C 3.037 179.711 176.870 -0.327 0.000 1.086 115 L CA 1.770 56.444 54.840 -0.277 0.000 0.760 115 L CB -0.664 41.239 42.059 -0.261 0.000 0.910 115 L HN 0.228 nan 8.230 nan 0.000 0.437 116 A N -1.323 121.408 122.820 -0.149 0.000 1.930 116 A HA -0.236 4.084 4.320 0.000 0.000 0.217 116 A C 2.252 179.878 177.584 0.070 0.000 1.175 116 A CA 1.600 53.630 52.037 -0.010 0.000 0.627 116 A CB -1.028 17.974 19.000 0.003 0.000 0.815 116 A HN 0.466 nan 8.150 nan 0.000 0.443 117 F N 0.297 120.157 119.950 -0.149 0.000 2.134 117 F HA -0.230 4.297 4.527 0.000 0.000 0.299 117 F C 2.515 178.348 175.800 0.055 0.000 1.097 117 F CA 1.674 59.621 58.000 -0.088 0.000 1.264 117 F CB -0.464 38.264 39.000 -0.454 0.000 1.001 117 F HN 0.314 nan 8.300 nan 0.000 0.479 118 C N -0.062 119.319 119.300 0.136 0.000 2.413 118 C HA -0.228 4.232 4.460 0.000 0.000 0.277 118 C C 2.725 177.891 174.990 0.294 0.000 1.228 118 C CA 1.314 60.445 59.018 0.188 0.000 1.731 118 C CB -1.546 26.315 27.740 0.201 0.000 2.042 118 C HN 0.501 nan 8.230 nan 0.000 0.468 119 H N 0.489 119.692 119.070 0.221 0.000 2.387 119 H HA -0.071 4.485 4.556 0.000 0.000 0.299 119 H C 2.486 177.923 175.328 0.182 0.000 1.090 119 H CA 1.677 57.896 56.048 0.284 0.000 1.332 119 H CB -0.812 29.082 29.762 0.220 0.000 1.386 119 H HN 0.373 nan 8.280 nan 0.000 0.516 120 S N -0.089 115.731 115.700 0.199 0.000 2.442 120 S HA -0.120 4.351 4.470 0.000 0.000 0.236 120 S C 0.751 175.180 174.600 -0.284 0.000 1.007 120 S CA 0.891 59.070 58.200 -0.035 0.000 0.965 120 S CB -0.126 63.019 63.200 -0.091 0.000 0.773 120 S HN 0.591 nan 8.310 nan 0.000 0.504 121 H N 0.446 119.404 119.070 -0.187 0.000 2.488 121 H HA 0.291 4.847 4.556 0.000 0.000 0.294 121 H C 0.353 175.566 175.328 -0.192 0.000 1.088 121 H CA -0.261 55.652 56.048 -0.225 0.000 1.086 121 H CB -0.000 29.578 29.762 -0.307 0.000 1.569 121 H HN 0.227 nan 8.280 nan 0.000 0.548 122 R N -1.535 118.835 120.500 -0.216 0.000 3.405 122 R HA -0.153 4.187 4.340 0.000 0.000 0.258 122 R C -1.508 174.589 176.300 -0.339 0.000 1.030 122 R CA 0.499 56.154 56.100 -0.742 0.000 0.691 122 R CB -3.270 26.486 30.300 -0.905 0.000 1.093 122 R HN 0.123 nan 8.270 nan 0.000 0.448 123 V N 1.062 121.117 119.914 0.236 0.000 2.459 123 V HA 0.495 4.615 4.120 0.000 0.000 0.295 123 V C 0.620 177.091 176.094 0.628 0.000 1.029 123 V CA -0.886 61.654 62.300 0.399 0.000 0.874 123 V CB 1.853 33.865 31.823 0.314 0.000 0.985 123 V HN 0.317 nan 8.190 nan 0.000 0.438 124 L N 3.921 125.440 121.223 0.494 0.000 2.309 124 L HA 0.475 4.815 4.340 0.000 0.000 0.282 124 L C 1.261 178.284 176.870 0.256 0.000 1.036 124 L CA -0.610 54.445 54.840 0.358 0.000 0.806 124 L CB 1.381 43.554 42.059 0.191 0.000 1.220 124 L HN 0.769 nan 8.230 nan 0.000 0.429 125 H N 4.372 123.524 119.070 0.137 0.000 2.329 125 H HA 0.053 4.609 4.556 0.000 0.000 0.306 125 H C 0.602 175.890 175.328 -0.068 0.000 1.062 125 H CA 1.243 57.246 56.048 -0.076 0.000 1.364 125 H CB 0.579 30.198 29.762 -0.238 0.000 1.409 125 H HN 0.610 nan 8.280 nan 0.000 0.519 126 R N -0.036 120.558 120.500 0.156 0.000 3.936 126 R HA -0.172 4.168 4.340 0.000 0.000 0.366 126 R C -0.726 175.621 176.300 0.078 0.000 1.158 126 R CA 0.993 57.137 56.100 0.074 0.000 0.969 126 R CB -1.715 28.600 30.300 0.025 0.000 1.504 126 R HN 0.350 nan 8.270 nan 0.000 0.538 127 D N 0.075 120.630 120.400 0.258 0.000 3.279 127 D HA 0.189 4.829 4.640 0.000 0.000 0.336 127 D C -0.637 175.716 176.300 0.088 0.000 1.512 127 D CA -0.207 53.884 54.000 0.151 0.000 0.754 127 D CB 0.322 41.154 40.800 0.054 0.000 1.278 127 D HN 0.126 nan 8.370 nan 0.000 0.553 128 L N 1.824 123.014 121.223 -0.055 0.000 2.360 128 L HA 0.376 4.716 4.340 0.000 0.000 0.276 128 L C 0.484 177.119 176.870 -0.392 0.000 1.121 128 L CA 0.321 54.977 54.840 -0.306 0.000 0.845 128 L CB 0.463 42.343 42.059 -0.297 0.000 1.143 128 L HN 0.100 nan 8.230 nan 0.000 0.452 129 K N 2.034 122.137 120.400 -0.495 0.000 2.610 129 K HA 0.366 4.686 4.320 0.000 0.000 0.278 129 K C -2.885 173.468 176.600 -0.413 0.000 0.964 129 K CA -1.462 54.347 56.287 -0.796 0.000 0.859 129 K CB 1.411 33.502 32.500 -0.681 0.000 1.434 129 K HN -0.089 nan 8.250 nan 0.000 0.410 130 P HA -0.168 nan 4.420 nan 0.000 0.218 130 P C 0.693 177.930 177.300 -0.105 0.000 1.148 130 P CA 1.308 64.333 63.100 -0.124 0.000 0.822 130 P CB 0.182 31.880 31.700 -0.003 0.000 0.784 131 Q N -1.080 118.657 119.800 -0.106 0.000 2.226 131 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 131 Q C 1.072 177.003 176.000 -0.115 0.000 0.975 131 Q CA 1.118 56.867 55.803 -0.090 0.000 0.866 131 Q CB -0.708 27.982 28.738 -0.080 0.000 0.915 131 Q HN 0.257 nan 8.270 nan 0.000 0.440 132 N N -0.588 118.024 118.700 -0.147 0.000 2.251 132 N HA 0.176 4.916 4.740 0.000 0.000 0.217 132 N C -0.934 174.471 175.510 -0.175 0.000 1.124 132 N CA 0.181 53.144 53.050 -0.146 0.000 0.843 132 N CB 0.656 39.066 38.487 -0.128 0.000 1.024 132 N HN 0.158 nan 8.380 nan 0.000 0.501 133 L N 1.167 122.285 121.223 -0.175 0.000 2.343 133 L HA 0.507 4.847 4.340 0.000 0.000 0.278 133 L C -0.788 175.967 176.870 -0.192 0.000 0.996 133 L CA -0.513 54.211 54.840 -0.192 0.000 0.831 133 L CB 1.809 43.747 42.059 -0.201 0.000 1.232 133 L HN -0.234 nan 8.230 nan 0.000 0.413 134 L N 5.239 126.341 121.223 -0.202 0.000 2.346 134 L HA 0.665 5.005 4.340 0.000 0.000 0.276 134 L C -0.339 176.379 176.870 -0.253 0.000 1.006 134 L CA -0.777 53.939 54.840 -0.207 0.000 0.817 134 L CB 2.202 44.148 42.059 -0.188 0.000 1.272 134 L HN 0.548 nan 8.230 nan 0.000 0.421 135 I N 0.105 120.516 120.570 -0.264 0.000 2.530 135 I HA 0.635 4.805 4.170 0.000 0.000 0.297 135 I C -0.800 175.200 176.117 -0.195 0.000 1.011 135 I CA -0.553 60.564 61.300 -0.305 0.000 1.107 135 I CB 1.969 39.702 38.000 -0.445 0.000 1.285 135 I HN 0.641 nan 8.210 nan 0.000 0.436 136 N N 2.027 120.641 118.700 -0.144 0.000 2.619 136 N HA 0.359 5.099 4.740 0.000 0.000 0.294 136 N C 0.622 176.103 175.510 -0.049 0.000 1.279 136 N CA -0.157 52.841 53.050 -0.086 0.000 0.867 136 N CB 0.790 39.236 38.487 -0.067 0.000 1.329 136 N HN 0.733 nan 8.380 nan 0.000 0.557 137 T N -3.512 111.030 114.554 -0.020 0.000 3.035 137 T HA 0.036 4.386 4.350 0.000 0.000 0.268 137 T C 0.574 175.278 174.700 0.008 0.000 1.109 137 T CA 0.812 62.912 62.100 0.000 0.000 1.119 137 T CB -0.217 68.659 68.868 0.013 0.000 0.900 137 T HN 0.494 nan 8.240 nan 0.000 0.503 138 E N 0.925 121.127 120.200 0.004 0.000 2.479 138 E HA 0.256 4.606 4.350 0.000 0.000 0.193 138 E C 1.575 178.188 176.600 0.022 0.000 1.049 138 E CA 0.484 56.890 56.400 0.010 0.000 0.870 138 E CB 0.133 29.834 29.700 0.003 0.000 0.944 138 E HN 0.733 nan 8.360 nan 0.000 0.492 139 G N 1.003 109.827 108.800 0.040 0.000 2.176 139 G HA2 -0.270 3.690 3.960 0.000 0.000 0.232 139 G HA3 -0.270 3.690 3.960 0.000 0.000 0.232 139 G C 0.529 175.518 174.900 0.148 0.000 0.986 139 G CA 0.105 45.266 45.100 0.102 0.000 0.643 139 G HN 0.488 nan 8.290 nan 0.000 0.522 140 A N -0.303 122.544 122.820 0.045 0.000 2.351 140 A HA 0.782 5.102 4.320 0.000 0.000 0.257 140 A C 0.131 177.646 177.584 -0.116 0.000 1.087 140 A CA 0.440 52.474 52.037 -0.006 0.000 0.798 140 A CB 0.765 19.740 19.000 -0.040 0.000 1.033 140 A HN 1.396 nan 8.150 nan 0.000 0.488 141 I N 0.332 120.799 120.570 -0.172 0.000 2.608 141 I HA 0.579 4.749 4.170 0.000 0.000 0.295 141 I C -0.844 175.168 176.117 -0.175 0.000 1.049 141 I CA -0.652 60.458 61.300 -0.317 0.000 1.063 141 I CB 1.851 39.499 38.000 -0.586 0.000 1.248 141 I HN 0.707 nan 8.210 nan 0.000 0.424 142 K N 7.078 127.379 120.400 -0.165 0.000 2.464 142 K HA 0.531 4.851 4.320 0.000 0.000 0.253 142 K C -1.455 175.097 176.600 -0.080 0.000 0.933 142 K CA -0.694 55.542 56.287 -0.086 0.000 0.801 142 K CB 2.328 34.791 32.500 -0.063 0.000 1.271 142 K HN 0.479 nan 8.250 nan 0.000 0.430 143 L N 2.473 123.688 121.223 -0.014 0.000 2.455 143 L HA 0.393 4.733 4.340 0.000 0.000 0.272 143 L C 0.261 177.234 176.870 0.171 0.000 1.174 143 L CA -0.086 54.747 54.840 -0.012 0.000 0.869 143 L CB 0.458 42.528 42.059 0.018 0.000 1.130 143 L HN 0.743 nan 8.230 nan 0.000 0.474 144 A N 2.057 124.903 122.820 0.044 0.000 2.437 144 A HA 0.539 4.859 4.320 0.000 0.000 0.288 144 A C -0.404 177.236 177.584 0.092 0.000 1.201 144 A CA -0.481 51.605 52.037 0.082 0.000 0.795 144 A CB 1.059 19.999 19.000 -0.099 0.000 1.359 144 A HN 0.719 nan 8.150 nan 0.000 0.435 145 D N -1.399 119.024 120.400 0.039 0.000 3.205 145 D HA -0.159 4.481 4.640 0.000 0.000 0.227 145 D C -0.602 175.681 176.300 -0.029 0.000 1.171 145 D CA 0.689 54.702 54.000 0.023 0.000 0.929 145 D CB -1.046 39.730 40.800 -0.039 0.000 0.900 145 D HN 0.418 nan 8.370 nan 0.000 0.404 146 F N 0.037 119.973 119.950 -0.024 0.000 2.676 146 F HA 0.294 4.821 4.527 -0.000 0.000 0.300 146 F C 2.290 178.078 175.800 -0.019 0.000 1.160 146 F CA 0.359 58.298 58.000 -0.102 0.000 1.401 146 F CB 0.330 39.343 39.000 0.023 0.000 1.037 146 F HN 0.359 nan 8.300 nan 0.000 0.522 147 G N -0.422 108.481 108.800 0.170 0.000 2.470 147 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 147 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 147 G C 1.426 176.368 174.900 0.071 0.000 1.121 147 G CA 0.607 45.861 45.100 0.257 0.000 0.766 147 G HN 0.287 nan 8.290 nan 0.000 0.553 148 L N 0.517 121.714 121.223 -0.045 0.000 2.640 148 L HA 0.542 4.882 4.340 0.000 0.000 0.230 148 L C 1.723 178.547 176.870 -0.077 0.000 1.123 148 L CA -0.488 54.315 54.840 -0.062 0.000 0.900 148 L CB -0.037 41.978 42.059 -0.073 0.000 1.146 148 L HN 0.195 nan 8.230 nan 0.000 0.484 149 A N 0.695 123.456 122.820 -0.098 0.000 2.448 149 A HA 0.494 4.814 4.320 0.000 0.000 0.239 149 A C 0.429 178.038 177.584 0.042 0.000 1.080 149 A CA 0.024 52.049 52.037 -0.021 0.000 0.779 149 A CB 0.153 19.236 19.000 0.139 0.000 1.026 149 A HN 0.461 nan 8.150 nan 0.000 0.499 150 R N -0.612 119.928 120.500 0.067 0.000 2.734 150 R HA 0.698 5.038 4.340 0.000 0.000 0.271 150 R C -0.770 175.566 176.300 0.061 0.000 1.021 150 R CA -0.079 56.035 56.100 0.024 0.000 0.893 150 R CB 1.119 31.378 30.300 -0.068 0.000 1.244 150 R HN 1.126 nan 8.270 nan 0.000 0.464 151 A N 1.762 124.585 122.820 0.005 0.000 2.363 151 A HA 0.621 4.941 4.320 0.000 0.000 0.270 151 A C -0.603 176.959 177.584 -0.038 0.000 1.121 151 A CA -0.545 51.482 52.037 -0.017 0.000 0.800 151 A CB -0.154 18.820 19.000 -0.045 0.000 1.052 151 A HN 0.611 nan 8.150 nan 0.000 0.493 152 F N 0.758 120.659 119.950 -0.082 0.000 2.618 152 F HA 0.899 5.426 4.527 -0.000 0.000 0.332 152 F C 0.377 176.215 175.800 0.063 0.000 1.061 152 F CA -0.719 57.245 58.000 -0.059 0.000 0.974 152 F CB 1.034 40.010 39.000 -0.040 0.000 1.310 152 F HN 0.697 nan 8.300 nan 0.000 0.491 153 G N -0.173 108.836 108.800 0.348 0.000 2.597 153 G HA2 0.605 4.566 3.960 0.000 0.000 0.317 153 G HA3 0.605 4.566 3.960 0.000 0.000 0.317 153 G C -1.995 173.049 174.900 0.241 0.000 1.230 153 G CA -1.129 44.065 45.100 0.157 0.000 0.996 153 G HN 0.671 nan 8.290 nan 0.000 0.490 154 V N 2.375 122.353 119.914 0.106 0.000 2.376 154 V HA 0.397 4.517 4.120 0.000 0.000 0.287 154 V C -1.618 174.498 176.094 0.036 0.000 1.015 154 V CA -0.955 61.403 62.300 0.097 0.000 0.834 154 V CB 0.971 32.829 31.823 0.059 0.000 1.001 154 V HN 0.778 nan 8.190 nan 0.000 0.428 155 P HA 0.480 nan 4.420 nan 0.000 0.276 155 P C -0.231 177.080 177.300 0.019 0.000 1.261 155 P CA -0.398 62.701 63.100 -0.001 0.000 0.800 155 P CB 0.930 32.572 31.700 -0.098 0.000 1.066 156 V N -0.818 119.110 119.914 0.023 0.000 3.139 156 V HA 0.276 4.396 4.120 0.000 0.000 0.307 156 V C 0.621 176.617 176.094 -0.164 0.000 1.095 156 V CA -0.362 61.960 62.300 0.036 0.000 1.160 156 V CB -0.288 31.553 31.823 0.029 0.000 1.003 156 V HN 0.821 nan 8.190 nan 0.000 0.489 157 R N 1.618 121.960 120.500 -0.262 0.000 2.944 157 R HA 0.622 4.962 4.340 0.000 0.000 0.233 157 R C -0.248 175.680 176.300 -0.619 0.000 1.346 157 R CA -0.699 55.281 56.100 -0.201 0.000 1.082 157 R CB 0.238 30.483 30.300 -0.093 0.000 1.434 157 R HN 0.611 nan 8.270 nan 0.000 0.510 158 T N 1.496 115.838 114.554 -0.353 0.000 2.867 158 T HA 0.135 4.485 4.350 0.000 0.000 0.297 158 T C -0.827 173.576 174.700 -0.495 0.000 0.989 158 T CA 0.497 62.323 62.100 -0.456 0.000 1.159 158 T CB -0.191 68.506 68.868 -0.285 0.000 0.928 158 T HN 0.253 nan 8.240 nan 0.000 0.538 162 E N 2.560 122.729 120.200 -0.052 0.000 1.814 162 E HA 0.414 4.764 4.350 0.000 0.000 0.264 162 E C -0.956 175.587 176.600 -0.095 0.000 1.179 162 E CA 0.057 56.370 56.400 -0.146 0.000 0.972 162 E CB 1.546 31.230 29.700 -0.026 0.000 1.077 162 E HN 0.128 nan 8.360 nan 0.000 0.417 163 V N 2.148 121.967 119.914 -0.158 0.000 3.012 163 V HA 0.394 4.514 4.120 0.000 0.000 0.307 163 V C -1.154 174.868 176.094 -0.120 0.000 1.166 163 V CA -0.973 61.264 62.300 -0.105 0.000 0.974 163 V CB 2.209 33.987 31.823 -0.074 0.000 1.040 163 V HN 0.373 nan 8.190 nan 0.000 0.428 164 V N 2.804 122.685 119.914 -0.054 0.000 3.511 164 V HA -0.161 3.959 4.120 0.000 0.000 0.502 164 V C 0.202 176.315 176.094 0.031 0.000 0.682 164 V CA 0.622 62.927 62.300 0.008 0.000 2.051 164 V CB -1.481 30.357 31.823 0.026 0.000 2.482 164 V HN 1.089 nan 8.190 nan 0.000 0.508 165 T N 6.264 120.866 114.554 0.080 0.000 2.908 165 T HA 0.173 4.523 4.350 0.000 0.000 0.301 165 T C 1.135 175.917 174.700 0.136 0.000 1.019 165 T CA 0.466 62.616 62.100 0.083 0.000 1.152 165 T CB 0.791 69.727 68.868 0.114 0.000 0.966 165 T HN 0.926 nan 8.240 nan 0.000 0.540 166 L N 3.690 124.936 121.223 0.039 0.000 2.034 166 L HA -0.136 4.204 4.340 0.000 0.000 0.217 166 L C 1.873 178.867 176.870 0.207 0.000 1.077 166 L CA 2.022 56.913 54.840 0.084 0.000 0.769 166 L CB -0.700 41.395 42.059 0.060 0.000 0.890 166 L HN 0.761 nan 8.230 nan 0.000 0.435 167 W N -1.068 120.166 121.300 -0.110 0.000 2.364 167 W HA -0.189 4.471 4.660 -0.000 0.000 0.281 167 W C 2.112 178.391 176.519 -0.400 0.000 1.219 167 W CA 0.976 58.115 57.345 -0.343 0.000 1.220 167 W CB -1.144 27.913 29.460 -0.673 0.000 1.127 167 W HN 0.308 nan 8.180 nan 0.000 0.556 168 Y N -1.109 119.433 120.300 0.403 0.000 2.467 168 Y HA 0.247 4.797 4.550 -0.000 0.000 0.250 168 Y C 1.279 177.415 175.900 0.394 0.000 1.155 168 Y CA -0.636 57.689 58.100 0.375 0.000 1.249 168 Y CB -0.413 38.190 38.460 0.238 0.000 1.146 168 Y HN -0.321 nan 8.280 nan 0.000 0.524 169 R N 1.902 122.593 120.500 0.318 0.000 2.347 169 R HA 0.533 4.873 4.340 0.000 0.000 0.304 169 R C 0.061 176.264 176.300 -0.162 0.000 1.072 169 R CA -0.208 55.948 56.100 0.093 0.000 0.980 169 R CB 0.422 30.728 30.300 0.010 0.000 0.986 169 R HN 0.195 nan 8.270 nan 0.000 0.448 170 A N 6.393 128.993 122.820 -0.368 0.000 2.445 170 A HA 0.235 4.555 4.320 0.000 0.000 0.242 170 A C -1.569 175.644 177.584 -0.619 0.000 1.075 170 A CA -1.352 50.134 52.037 -0.920 0.000 0.777 170 A CB 0.235 18.943 19.000 -0.485 0.000 1.013 170 A HN 0.741 nan 8.150 nan 0.000 0.493 171 P HA -0.208 nan 4.420 nan 0.000 0.218 171 P C 1.032 178.446 177.300 0.189 0.000 1.149 171 P CA 1.556 64.565 63.100 -0.152 0.000 0.817 171 P CB 0.065 31.810 31.700 0.074 0.000 0.785 172 E N 0.548 120.884 120.200 0.227 0.000 2.204 172 E HA -0.118 4.232 4.350 0.000 0.000 0.194 172 E C 2.028 178.767 176.600 0.232 0.000 0.989 172 E CA 0.849 57.487 56.400 0.397 0.000 0.824 172 E CB -1.053 28.906 29.700 0.431 0.000 0.756 172 E HN 0.302 nan 8.360 nan 0.000 0.477 173 I N 0.992 121.618 120.570 0.095 0.000 2.233 173 I HA -0.206 3.964 4.170 0.000 0.000 0.243 173 I C 2.655 178.876 176.117 0.173 0.000 1.093 173 I CA 0.707 62.068 61.300 0.101 0.000 1.380 173 I CB -0.251 37.681 38.000 -0.114 0.000 1.067 173 I HN -0.003 nan 8.210 nan 0.000 0.413 174 L N 0.261 121.528 121.223 0.074 0.000 2.127 174 L HA -0.186 4.154 4.340 0.000 0.000 0.211 174 L C 1.982 178.941 176.870 0.148 0.000 1.089 174 L CA 1.281 56.168 54.840 0.078 0.000 0.757 174 L CB -0.309 41.737 42.059 -0.021 0.000 0.899 174 L HN 0.290 nan 8.230 nan 0.000 0.434 175 L N -0.575 120.756 121.223 0.181 0.000 2.653 175 L HA 0.230 4.570 4.340 0.000 0.000 0.231 175 L C 1.219 178.162 176.870 0.122 0.000 1.153 175 L CA 0.233 55.183 54.840 0.184 0.000 0.933 175 L CB -0.165 42.015 42.059 0.202 0.000 1.175 175 L HN 0.391 nan 8.230 nan 0.000 0.473 176 G N 0.037 108.913 108.800 0.128 0.000 2.176 176 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 176 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 176 G C 0.335 175.237 174.900 0.004 0.000 1.024 176 G CA 0.175 45.279 45.100 0.006 0.000 0.755 176 G HN 0.405 nan 8.290 nan 0.000 0.507 177 C N 0.868 120.224 119.300 0.093 0.000 2.642 177 C HA 0.474 4.934 4.460 0.000 0.000 0.420 177 C C 2.232 177.224 174.990 0.003 0.000 1.349 177 C CA 0.503 59.563 59.018 0.070 0.000 1.821 177 C CB 0.272 28.123 27.740 0.185 0.000 2.637 177 C HN 0.690 nan 8.230 nan 0.000 0.605 178 K N 3.318 123.607 120.400 -0.185 0.000 2.366 178 K HA -0.026 4.294 4.320 0.000 0.000 0.198 178 K C -0.718 175.514 176.600 -0.612 0.000 1.044 178 K CA 0.988 57.019 56.287 -0.427 0.000 0.973 178 K CB -0.014 32.121 32.500 -0.609 0.000 0.767 178 K HN 0.745 nan 8.250 nan 0.000 0.475 179 Y N 1.258 121.527 120.300 -0.051 0.000 2.331 179 Y HA 0.296 4.846 4.550 0.000 0.000 0.334 179 Y C -0.472 175.434 175.900 0.011 0.000 0.960 179 Y CA -1.797 56.227 58.100 -0.128 0.000 1.130 179 Y CB 1.018 39.423 38.460 -0.091 0.000 1.164 179 Y HN 0.046 nan 8.280 nan 0.000 0.458 180 Y N -0.496 119.897 120.300 0.156 0.000 2.598 180 Y HA 0.917 5.467 4.550 0.000 0.000 0.340 180 Y C -0.217 175.730 175.900 0.079 0.000 1.038 180 Y CA -1.384 56.790 58.100 0.123 0.000 1.100 180 Y CB 1.755 40.283 38.460 0.114 0.000 1.281 180 Y HN 0.491 nan 8.280 nan 0.000 0.488 181 S N -1.045 114.819 115.700 0.273 0.000 3.629 181 S HA 0.234 4.704 4.470 0.000 0.000 0.319 181 S C 0.954 175.493 174.600 -0.101 0.000 1.149 181 S CA -0.033 58.160 58.200 -0.011 0.000 1.099 181 S CB 0.385 63.520 63.200 -0.109 0.000 1.433 181 S HN 1.006 nan 8.310 nan 0.000 0.736 182 T N 0.753 115.096 114.554 -0.352 0.000 2.897 182 T HA 0.013 4.364 4.350 0.000 0.000 0.271 182 T C 1.645 176.261 174.700 -0.139 0.000 1.084 182 T CA 1.492 63.278 62.100 -0.525 0.000 1.123 182 T CB -0.750 67.663 68.868 -0.758 0.000 0.865 182 T HN 0.657 nan 8.240 nan 0.000 0.496 183 A N 1.682 124.492 122.820 -0.018 0.000 2.067 183 A HA 0.162 4.482 4.320 0.000 0.000 0.219 183 A C 2.642 180.316 177.584 0.150 0.000 1.158 183 A CA 1.278 53.366 52.037 0.086 0.000 0.661 183 A CB -0.929 18.115 19.000 0.073 0.000 0.801 183 A HN 0.754 nan 8.150 nan 0.000 0.452 184 V N -2.062 117.920 119.914 0.113 0.000 2.515 184 V HA -0.181 3.939 4.120 0.000 0.000 0.250 184 V C 1.661 177.867 176.094 0.186 0.000 1.058 184 V CA 2.352 64.716 62.300 0.106 0.000 1.064 184 V CB -0.734 31.063 31.823 -0.044 0.000 0.675 184 V HN 0.377 nan 8.190 nan 0.000 0.461 185 D N 0.659 121.181 120.400 0.202 0.000 2.144 185 D HA -0.044 4.596 4.640 0.000 0.000 0.200 185 D C 2.247 178.677 176.300 0.217 0.000 0.978 185 D CA 1.426 55.562 54.000 0.227 0.000 0.833 185 D CB -0.101 40.889 40.800 0.316 0.000 0.961 185 D HN 0.414 nan 8.370 nan 0.000 0.470 186 I N 0.533 121.251 120.570 0.246 0.000 2.226 186 I HA -0.229 3.941 4.170 0.000 0.000 0.245 186 I C 2.386 178.633 176.117 0.217 0.000 1.100 186 I CA 0.754 62.175 61.300 0.202 0.000 1.374 186 I CB -1.017 37.098 38.000 0.191 0.000 1.057 186 I HN 0.283 nan 8.210 nan 0.000 0.413 187 W N 2.191 123.551 121.300 0.099 0.000 2.333 187 W HA -0.262 4.398 4.660 0.000 0.000 0.316 187 W C 2.616 179.230 176.519 0.157 0.000 1.215 187 W CA 2.097 59.510 57.345 0.113 0.000 1.278 187 W CB -0.348 29.166 29.460 0.090 0.000 1.154 187 W HN 0.116 nan 8.180 nan 0.000 0.486 188 S N 1.328 117.264 115.700 0.393 0.000 2.359 188 S HA -0.225 4.245 4.470 0.000 0.000 0.224 188 S C 1.981 176.680 174.600 0.165 0.000 1.035 188 S CA 1.600 59.996 58.200 0.326 0.000 1.018 188 S CB -0.914 62.429 63.200 0.237 0.000 0.876 188 S HN 0.261 nan 8.310 nan 0.000 0.448 189 L N 0.918 122.199 121.223 0.097 0.000 2.083 189 L HA -0.113 4.227 4.340 0.000 0.000 0.209 189 L C 2.713 179.634 176.870 0.085 0.000 1.083 189 L CA 1.445 56.322 54.840 0.061 0.000 0.752 189 L CB -1.293 40.790 42.059 0.041 0.000 0.899 189 L HN 0.468 nan 8.230 nan 0.000 0.433 190 G N -0.978 107.841 108.800 0.032 0.000 2.418 190 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 190 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 190 G C 1.637 176.495 174.900 -0.069 0.000 1.158 190 G CA 0.871 45.964 45.100 -0.011 0.000 0.771 190 G HN 0.409 nan 8.290 nan 0.000 0.545 191 C N 0.223 119.457 119.300 -0.110 0.000 2.425 191 C HA 0.058 4.518 4.460 0.000 0.000 0.277 191 C C 2.818 177.864 174.990 0.093 0.000 1.280 191 C CA 0.432 59.421 59.018 -0.049 0.000 1.744 191 C CB -0.909 26.910 27.740 0.132 0.000 1.989 191 C HN 0.472 nan 8.230 nan 0.000 0.491 192 I N -0.276 120.401 120.570 0.177 0.000 2.286 192 I HA -0.134 4.036 4.170 0.000 0.000 0.245 192 I C 2.414 178.653 176.117 0.205 0.000 1.104 192 I CA 1.072 62.478 61.300 0.178 0.000 1.397 192 I CB -0.532 37.520 38.000 0.087 0.000 1.072 192 I HN 0.212 nan 8.210 nan 0.000 0.417 193 F N 2.413 122.368 119.950 0.008 0.000 2.043 193 F HA -0.329 4.198 4.527 -0.000 0.000 0.297 193 F C 2.502 178.277 175.800 -0.042 0.000 1.121 193 F CA 1.530 59.529 58.000 -0.003 0.000 1.199 193 F CB -1.041 37.927 39.000 -0.053 0.000 0.968 193 F HN 0.069 nan 8.300 nan 0.000 0.478 194 A N -0.124 122.610 122.820 -0.144 0.000 1.892 194 A HA -0.297 4.023 4.320 0.000 0.000 0.218 194 A C 2.293 179.781 177.584 -0.161 0.000 1.188 194 A CA 2.005 53.854 52.037 -0.313 0.000 0.631 194 A CB -1.202 17.574 19.000 -0.373 0.000 0.822 194 A HN 0.597 nan 8.150 nan 0.000 0.447 195 E N -0.919 119.249 120.200 -0.055 0.000 2.153 195 E HA -0.161 4.189 4.350 0.000 0.000 0.194 195 E C 2.021 178.656 176.600 0.059 0.000 0.988 195 E CA 1.118 57.520 56.400 0.003 0.000 0.811 195 E CB -0.180 29.578 29.700 0.097 0.000 0.746 195 E HN 0.665 nan 8.360 nan 0.000 0.466 196 M N -0.175 119.502 119.600 0.127 0.000 2.279 196 M HA -0.149 4.331 4.480 0.000 0.000 0.264 196 M C 2.035 178.404 176.300 0.115 0.000 1.062 196 M CA 0.872 56.277 55.300 0.175 0.000 1.099 196 M CB 0.215 32.984 32.600 0.281 0.000 1.394 196 M HN 0.105 nan 8.290 nan 0.000 0.426 197 V N -0.593 119.351 119.914 0.051 0.000 2.331 197 V HA -0.167 3.953 4.120 0.000 0.000 0.242 197 V C 2.484 178.551 176.094 -0.046 0.000 1.034 197 V CA 2.180 64.475 62.300 -0.008 0.000 1.027 197 V CB -0.999 30.762 31.823 -0.104 0.000 0.667 197 V HN 0.581 nan 8.190 nan 0.000 0.457 198 T N -3.217 111.289 114.554 -0.080 0.000 3.044 198 T HA 0.032 4.382 4.350 0.000 0.000 0.255 198 T C 1.204 175.866 174.700 -0.063 0.000 1.073 198 T CA 0.421 62.465 62.100 -0.092 0.000 1.125 198 T CB -0.077 68.705 68.868 -0.143 0.000 0.908 198 T HN 0.385 nan 8.240 nan 0.000 0.480 199 R N 0.895 121.374 120.500 -0.035 0.000 3.872 199 R HA -0.125 4.215 4.340 0.000 0.000 0.341 199 R C -0.534 175.755 176.300 -0.018 0.000 1.172 199 R CA 0.903 56.998 56.100 -0.008 0.000 0.901 199 R CB -1.605 28.688 30.300 -0.011 0.000 1.422 199 R HN 0.773 nan 8.270 nan 0.000 0.523 200 R N -1.153 119.314 120.500 -0.054 0.000 2.771 200 R HA 0.769 5.109 4.340 0.000 0.000 0.274 200 R C -0.643 175.576 176.300 -0.134 0.000 0.987 200 R CA -0.469 55.581 56.100 -0.082 0.000 0.908 200 R CB 1.418 31.644 30.300 -0.123 0.000 1.213 200 R HN 0.052 nan 8.270 nan 0.000 0.468 201 A N 1.982 124.689 122.820 -0.188 0.000 2.511 201 A HA 0.098 4.418 4.320 0.000 0.000 0.242 201 A C 0.889 178.209 177.584 -0.439 0.000 1.069 201 A CA -0.528 51.332 52.037 -0.294 0.000 0.763 201 A CB 0.231 18.913 19.000 -0.530 0.000 1.001 201 A HN 0.787 nan 8.150 nan 0.000 0.498 202 L N 2.106 123.033 121.223 -0.492 0.000 2.056 202 L HA 0.104 4.444 4.340 0.000 0.000 0.207 202 L C 0.080 176.416 176.870 -0.890 0.000 1.078 202 L CA 1.863 56.242 54.840 -0.767 0.000 0.749 202 L CB -0.362 41.101 42.059 -0.994 0.000 0.901 202 L HN 0.585 nan 8.230 nan 0.000 0.433 203 F N 1.066 120.796 119.950 -0.367 0.000 2.660 203 F HA 0.406 4.933 4.527 0.000 0.000 0.352 203 F C -2.130 173.286 175.800 -0.641 0.000 1.257 203 F CA -2.701 55.081 58.000 -0.364 0.000 1.200 203 F CB 0.267 39.160 39.000 -0.178 0.000 1.473 203 F HN -0.011 nan 8.300 nan 0.000 0.561 204 P HA 0.153 nan 4.420 nan 0.000 0.230 204 P C 0.580 177.567 177.300 -0.521 0.000 1.791 204 P CA 0.309 62.599 63.100 -1.350 0.000 1.020 204 P CB 0.382 31.353 31.700 -1.214 0.000 1.977 205 G N 1.638 110.323 108.800 -0.191 0.000 2.507 205 G HA2 0.221 4.182 3.960 0.000 0.000 0.271 205 G HA3 0.221 4.182 3.960 0.000 0.000 0.271 205 G C 0.126 175.155 174.900 0.215 0.000 1.189 205 G CA -0.554 44.565 45.100 0.031 0.000 0.859 205 G HN 0.239 nan 8.290 nan 0.000 0.542 206 D N -1.736 118.732 120.400 0.114 0.000 2.398 206 D HA 0.218 4.858 4.640 0.000 0.000 0.210 206 D C 0.883 177.214 176.300 0.051 0.000 1.094 206 D CA 0.275 54.345 54.000 0.117 0.000 0.839 206 D CB 0.677 41.533 40.800 0.093 0.000 0.963 206 D HN 0.471 nan 8.370 nan 0.000 0.506 207 S N -1.116 114.593 115.700 0.015 0.000 2.656 207 S HA 0.280 4.750 4.470 0.000 0.000 0.273 207 S C 0.440 175.004 174.600 -0.060 0.000 1.168 207 S CA -0.923 57.264 58.200 -0.022 0.000 0.817 207 S CB 1.724 64.900 63.200 -0.041 0.000 1.146 207 S HN -0.106 nan 8.310 nan 0.000 0.475 208 E N -0.137 120.019 120.200 -0.073 0.000 2.051 208 E HA -0.115 4.235 4.350 0.000 0.000 0.192 208 E C 1.644 178.120 176.600 -0.207 0.000 0.991 208 E CA 1.342 57.682 56.400 -0.099 0.000 0.799 208 E CB -0.288 29.380 29.700 -0.053 0.000 0.748 208 E HN 0.535 nan 8.360 nan 0.000 0.449 209 I N 1.996 122.406 120.570 -0.268 0.000 2.202 209 I HA -0.238 3.932 4.170 0.000 0.000 0.242 209 I C 2.014 177.720 176.117 -0.684 0.000 1.091 209 I CA 1.511 62.486 61.300 -0.541 0.000 1.368 209 I CB -0.265 37.439 38.000 -0.494 0.000 1.058 209 I HN -0.014 nan 8.210 nan 0.000 0.410 210 D N -0.240 119.936 120.400 -0.374 0.000 2.116 210 D HA -0.307 4.333 4.640 0.000 0.000 0.193 210 D C 2.150 178.331 176.300 -0.198 0.000 0.998 210 D CA 1.734 55.607 54.000 -0.213 0.000 0.836 210 D CB -0.214 40.529 40.800 -0.095 0.000 0.951 210 D HN 0.391 nan 8.370 nan 0.000 0.449 211 Q N -0.105 119.582 119.800 -0.188 0.000 2.061 211 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 211 Q C 2.431 178.241 176.000 -0.316 0.000 0.984 211 Q CA 1.330 57.029 55.803 -0.174 0.000 0.846 211 Q CB -0.563 28.117 28.738 -0.095 0.000 0.902 211 Q HN 0.426 nan 8.270 nan 0.000 0.421 212 L N -0.708 120.258 121.223 -0.427 0.000 1.989 212 L HA -0.191 4.149 4.340 0.000 0.000 0.211 212 L C 2.172 178.550 176.870 -0.820 0.000 1.071 212 L CA 1.128 55.551 54.840 -0.696 0.000 0.749 212 L CB -0.496 41.079 42.059 -0.808 0.000 0.890 212 L HN 0.287 nan 8.230 nan 0.000 0.431 213 F N 0.255 119.789 119.950 -0.692 0.000 2.171 213 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 213 F C 2.702 178.206 175.800 -0.494 0.000 1.090 213 F CA 1.104 58.820 58.000 -0.475 0.000 1.293 213 F CB -0.962 37.942 39.000 -0.160 0.000 1.013 213 F HN 0.040 nan 8.300 nan 0.000 0.486 214 R N 0.001 120.382 120.500 -0.198 0.000 2.092 214 R HA -0.119 4.221 4.340 0.000 0.000 0.231 214 R C 2.271 178.452 176.300 -0.198 0.000 1.119 214 R CA 1.324 57.323 56.100 -0.169 0.000 0.970 214 R CB -0.467 29.801 30.300 -0.054 0.000 0.864 214 R HN 0.259 nan 8.270 nan 0.000 0.440 215 I N 0.028 120.321 120.570 -0.461 0.000 2.179 215 I HA -0.271 3.899 4.170 0.000 0.000 0.242 215 I C 1.749 177.928 176.117 0.103 0.000 1.088 215 I CA 1.160 62.125 61.300 -0.557 0.000 1.357 215 I CB -0.262 37.426 38.000 -0.520 0.000 1.051 215 I HN 0.031 nan 8.210 nan 0.000 0.409 216 F N 1.226 121.201 119.950 0.042 0.000 2.161 216 F HA -0.157 4.370 4.527 0.000 0.000 0.300 216 F C 2.606 178.435 175.800 0.047 0.000 1.089 216 F CA 1.205 59.320 58.000 0.191 0.000 1.282 216 F CB -1.216 37.994 39.000 0.349 0.000 1.010 216 F HN 0.031 nan 8.300 nan 0.000 0.485 217 R N -0.752 119.661 120.500 -0.145 0.000 2.189 217 R HA -0.058 4.282 4.340 0.000 0.000 0.218 217 R C 1.874 178.108 176.300 -0.109 0.000 1.074 217 R CA 1.535 57.383 56.100 -0.419 0.000 0.991 217 R CB -0.536 29.294 30.300 -0.783 0.000 0.883 217 R HN 0.251 nan 8.270 nan 0.000 0.457 218 T N 0.463 115.035 114.554 0.029 0.000 2.983 218 T HA 0.126 4.476 4.350 0.000 0.000 0.250 218 T C 1.610 176.373 174.700 0.105 0.000 1.037 218 T CA 0.595 62.731 62.100 0.060 0.000 1.142 218 T CB 0.240 69.234 68.868 0.210 0.000 0.876 218 T HN 0.098 nan 8.240 nan 0.000 0.455 219 L N 0.372 121.732 121.223 0.228 0.000 2.693 219 L HA 0.426 4.766 4.340 0.000 0.000 0.235 219 L C 1.045 178.140 176.870 0.375 0.000 1.127 219 L CA -0.319 54.694 54.840 0.289 0.000 0.914 219 L CB -0.060 42.141 42.059 0.237 0.000 1.193 219 L HN 0.430 nan 8.230 nan 0.000 0.502 220 G N 0.494 109.499 108.800 0.342 0.000 2.705 220 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 220 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 220 G C -0.268 174.784 174.900 0.252 0.000 1.285 220 G CA -0.817 44.461 45.100 0.297 0.000 0.800 220 G HN -0.055 nan 8.290 nan 0.000 0.611 221 T N 4.591 119.186 114.554 0.067 0.000 2.799 221 T HA 0.468 4.818 4.350 0.000 0.000 0.296 221 T C -1.442 173.021 174.700 -0.396 0.000 0.947 221 T CA 0.063 61.918 62.100 -0.409 0.000 1.141 221 T CB 1.034 69.707 68.868 -0.325 0.000 0.891 221 T HN 0.624 nan 8.240 nan 0.000 0.533 222 P HA 0.196 nan 4.420 nan 0.000 0.268 222 P C -0.706 176.452 177.300 -0.238 0.000 1.204 222 P CA -0.288 62.510 63.100 -0.504 0.000 0.768 222 P CB 0.676 31.970 31.700 -0.678 0.000 0.842 223 D N 1.017 121.344 120.400 -0.122 0.000 2.654 223 D HA 0.161 4.801 4.640 0.000 0.000 0.255 223 D C 0.856 177.114 176.300 -0.071 0.000 1.101 223 D CA -0.612 53.328 54.000 -0.100 0.000 1.116 223 D CB 0.353 41.119 40.800 -0.056 0.000 1.348 223 D HN 0.095 nan 8.370 nan 0.000 0.609 224 E N -0.523 119.625 120.200 -0.085 0.000 2.204 224 E HA -0.056 4.294 4.350 0.000 0.000 0.195 224 E C 2.004 178.614 176.600 0.018 0.000 0.990 224 E CA 0.600 56.966 56.400 -0.057 0.000 0.821 224 E CB -0.158 29.498 29.700 -0.074 0.000 0.750 224 E HN 0.366 nan 8.360 nan 0.000 0.477 225 V N 1.147 121.076 119.914 0.025 0.000 2.244 225 V HA -0.202 3.918 4.120 0.000 0.000 0.244 225 V C 2.664 178.819 176.094 0.103 0.000 1.042 225 V CA 1.782 64.115 62.300 0.055 0.000 1.006 225 V CB -0.958 30.890 31.823 0.042 0.000 0.641 225 V HN 0.250 nan 8.190 nan 0.000 0.446 226 V N -3.074 116.908 119.914 0.113 0.000 2.548 226 V HA -0.074 4.046 4.120 0.000 0.000 0.249 226 V C 0.807 177.074 176.094 0.290 0.000 1.055 226 V CA 1.245 63.648 62.300 0.172 0.000 1.065 226 V CB -0.083 31.828 31.823 0.147 0.000 0.681 226 V HN 0.651 nan 8.190 nan 0.000 0.462 227 W N 2.070 123.388 121.300 0.030 0.000 2.330 227 W HA 0.601 5.261 4.660 0.000 0.000 0.286 227 W C -3.309 173.209 176.519 -0.001 0.000 1.019 227 W CA -3.381 53.993 57.345 0.049 0.000 1.485 227 W CB 0.544 30.021 29.460 0.028 0.000 1.457 227 W HN 0.139 nan 8.180 nan 0.000 0.359 228 P HA 0.242 nan 4.420 nan 0.000 0.265 228 P C 0.881 178.201 177.300 0.034 0.000 1.193 228 P CA 2.557 65.722 63.100 0.108 0.000 0.765 228 P CB 0.891 32.660 31.700 0.115 0.000 0.823 229 G N 1.280 110.012 108.800 -0.114 0.000 2.241 229 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 229 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 229 G C 0.974 175.605 174.900 -0.448 0.000 0.998 229 G CA 0.273 45.249 45.100 -0.207 0.000 0.621 229 G HN 0.371 nan 8.290 nan 0.000 0.519 230 V N 1.597 121.100 119.914 -0.683 0.000 2.332 230 V HA -0.164 3.956 4.120 0.000 0.000 0.248 230 V C 3.117 178.681 176.094 -0.884 0.000 1.055 230 V CA 3.225 64.942 62.300 -0.971 0.000 1.038 230 V CB -1.620 29.669 31.823 -0.890 0.000 0.651 230 V HN 1.000 nan 8.190 nan 0.000 0.450 231 T N -2.562 111.444 114.554 -0.913 0.000 3.051 231 T HA -0.082 4.268 4.350 0.000 0.000 0.269 231 T C 1.673 176.070 174.700 -0.506 0.000 1.127 231 T CA 1.475 62.886 62.100 -1.149 0.000 1.107 231 T CB -0.277 68.155 68.868 -0.727 0.000 0.898 231 T HN 0.439 nan 8.240 nan 0.000 0.517 232 S N 0.610 116.099 115.700 -0.353 0.000 2.524 232 S HA 0.380 4.850 4.470 0.000 0.000 0.216 232 S C 0.783 175.301 174.600 -0.137 0.000 0.987 232 S CA -0.257 57.832 58.200 -0.184 0.000 0.909 232 S CB -0.306 62.804 63.200 -0.149 0.000 0.781 232 S HN 0.527 nan 8.310 nan 0.000 0.521 233 M N 2.023 121.515 119.600 -0.180 0.000 2.250 233 M HA 0.069 4.549 4.480 0.000 0.000 0.337 233 M C -1.683 174.608 176.300 -0.016 0.000 1.161 233 M CA -1.163 54.077 55.300 -0.100 0.000 1.088 233 M CB -0.183 32.332 32.600 -0.141 0.000 1.639 233 M HN -0.111 nan 8.290 nan 0.000 0.447 234 P HA -0.159 nan 4.420 nan 0.000 0.215 234 P C 0.173 177.474 177.300 0.001 0.000 1.153 234 P CA 1.377 64.462 63.100 -0.025 0.000 0.853 234 P CB 0.204 31.872 31.700 -0.054 0.000 0.788 235 D N -3.101 117.325 120.400 0.043 0.000 2.424 235 D HA 0.050 4.690 4.640 0.000 0.000 0.220 235 D C -0.009 176.370 176.300 0.132 0.000 1.150 235 D CA -0.308 53.733 54.000 0.067 0.000 0.831 235 D CB -0.187 40.663 40.800 0.084 0.000 0.981 235 D HN 0.209 nan 8.370 nan 0.000 0.500 236 Y N 2.160 122.448 120.300 -0.020 0.000 2.411 236 Y HA 0.143 4.693 4.550 0.000 0.000 0.333 236 Y C -0.088 175.549 175.900 -0.438 0.000 1.186 236 Y CA 0.085 58.117 58.100 -0.113 0.000 1.381 236 Y CB 0.542 38.942 38.460 -0.100 0.000 1.273 236 Y HN -0.348 nan 8.280 nan 0.000 0.546 237 K N 7.741 127.002 120.400 -1.899 0.000 2.426 237 K HA 0.254 4.574 4.320 0.000 0.000 0.254 237 K C -2.251 173.492 176.600 -1.429 0.000 0.936 237 K CA -1.904 53.559 56.287 -1.372 0.000 0.801 237 K CB 1.997 33.844 32.500 -1.088 0.000 1.139 237 K HN 0.358 nan 8.250 nan 0.000 0.424 238 P HA -0.209 nan 4.420 nan 0.000 0.221 238 P C 1.057 178.205 177.300 -0.253 0.000 1.145 238 P CA 1.237 64.167 63.100 -0.283 0.000 0.795 238 P CB 0.144 31.788 31.700 -0.094 0.000 0.775 239 S N -2.120 113.410 115.700 -0.284 0.000 2.515 239 S HA -0.065 4.405 4.470 0.000 0.000 0.231 239 S C 0.732 175.303 174.600 -0.049 0.000 0.987 239 S CA -0.140 57.972 58.200 -0.146 0.000 0.936 239 S CB -1.225 61.913 63.200 -0.102 0.000 0.766 239 S HN -0.163 nan 8.310 nan 0.000 0.528 240 F N 3.801 123.655 119.950 -0.161 0.000 2.623 240 F HA 0.310 4.837 4.527 0.000 0.000 0.383 240 F C -1.995 173.624 175.800 -0.303 0.000 1.077 240 F CA -2.608 55.327 58.000 -0.109 0.000 1.268 240 F CB -0.803 38.185 39.000 -0.021 0.000 1.053 240 F HN 0.086 nan 8.300 nan 0.000 0.571 241 P HA 0.028 nan 4.420 nan 0.000 0.266 241 P C -0.852 176.005 177.300 -0.738 0.000 1.195 241 P CA -0.002 62.598 63.100 -0.833 0.000 0.768 241 P CB 0.378 31.046 31.700 -1.720 0.000 0.838 242 K N 2.714 122.779 120.400 -0.559 0.000 2.296 242 K HA 0.207 4.527 4.320 0.000 0.000 0.257 242 K C -0.545 175.914 176.600 -0.234 0.000 1.088 242 K CA -0.306 55.804 56.287 -0.296 0.000 0.980 242 K CB 0.486 32.886 32.500 -0.168 0.000 1.430 242 K HN 0.475 nan 8.250 nan 0.000 0.441 243 W N 1.564 122.840 121.300 -0.040 0.000 2.316 243 W HA 0.325 4.985 4.660 0.000 0.000 0.321 243 W C 0.609 177.134 176.519 0.010 0.000 1.203 243 W CA -1.145 56.197 57.345 -0.006 0.000 1.214 243 W CB 0.874 30.349 29.460 0.026 0.000 1.169 243 W HN 0.457 nan 8.180 nan 0.000 0.561 244 A N 3.742 126.708 122.820 0.242 0.000 2.425 244 A HA 0.247 4.567 4.320 0.000 0.000 0.242 244 A C 0.384 178.071 177.584 0.171 0.000 1.077 244 A CA -0.321 51.811 52.037 0.159 0.000 0.781 244 A CB 0.211 19.279 19.000 0.114 0.000 1.020 244 A HN 0.686 nan 8.150 nan 0.000 0.494 245 R N 1.411 121.999 120.500 0.146 0.000 2.389 245 R HA 0.164 4.504 4.340 0.000 0.000 0.295 245 R C -0.288 176.084 176.300 0.119 0.000 1.075 245 R CA -0.122 56.072 56.100 0.157 0.000 1.005 245 R CB 0.330 30.730 30.300 0.167 0.000 0.987 245 R HN 0.842 nan 8.270 nan 0.000 0.452 246 Q N 2.270 122.127 119.800 0.095 0.000 2.332 246 Q HA -0.030 4.310 4.340 0.000 0.000 0.263 246 Q C -0.650 175.398 176.000 0.079 0.000 0.979 246 Q CA -0.079 55.751 55.803 0.044 0.000 0.885 246 Q CB 0.992 29.709 28.738 -0.034 0.000 1.218 246 Q HN 0.569 nan 8.270 nan 0.000 0.405 247 D N 1.527 121.965 120.400 0.064 0.000 2.472 247 D HA -0.132 4.508 4.640 0.000 0.000 0.248 247 D C 0.017 176.361 176.300 0.074 0.000 1.174 247 D CA 0.414 54.467 54.000 0.089 0.000 0.883 247 D CB 0.358 41.188 40.800 0.050 0.000 1.149 247 D HN 0.397 nan 8.370 nan 0.000 0.488 248 F N 2.168 122.092 119.950 -0.044 0.000 2.333 248 F HA -0.143 4.384 4.527 0.000 0.000 0.300 248 F C 2.643 178.385 175.800 -0.096 0.000 1.083 248 F CA 1.330 59.282 58.000 -0.079 0.000 1.395 248 F CB -0.281 38.666 39.000 -0.088 0.000 1.056 248 F HN 0.529 nan 8.300 nan 0.000 0.529 249 S N -0.940 114.802 115.700 0.070 0.000 2.442 249 S HA -0.138 4.332 4.470 0.000 0.000 0.236 249 S C 1.840 176.405 174.600 -0.059 0.000 1.007 249 S CA 0.767 58.969 58.200 0.002 0.000 0.965 249 S CB -0.231 62.976 63.200 0.013 0.000 0.773 249 S HN 0.213 nan 8.310 nan 0.000 0.504 250 K N 0.769 121.119 120.400 -0.083 0.000 2.356 250 K HA 0.322 4.642 4.320 0.000 0.000 0.195 250 K C 1.966 178.449 176.600 -0.194 0.000 1.037 250 K CA 0.451 56.669 56.287 -0.115 0.000 1.014 250 K CB -0.419 32.029 32.500 -0.087 0.000 0.815 250 K HN 0.362 nan 8.250 nan 0.000 0.507 251 V N 0.985 120.719 119.914 -0.299 0.000 2.323 251 V HA -0.083 4.037 4.120 0.000 0.000 0.244 251 V C 1.146 177.013 176.094 -0.379 0.000 1.041 251 V CA 1.114 63.149 62.300 -0.442 0.000 1.025 251 V CB 0.038 31.350 31.823 -0.851 0.000 0.656 251 V HN -0.114 nan 8.190 nan 0.000 0.451 252 V N 0.639 120.359 119.914 -0.324 0.000 2.467 252 V HA 0.261 4.381 4.120 0.000 0.000 0.260 252 V C -1.839 174.144 176.094 -0.184 0.000 0.963 252 V CA -0.856 61.282 62.300 -0.270 0.000 0.856 252 V CB 0.862 32.480 31.823 -0.341 0.000 1.087 252 V HN 0.312 nan 8.190 nan 0.000 0.467 253 P HA -0.111 nan 4.420 nan 0.000 0.217 253 P C -1.257 175.998 177.300 -0.075 0.000 1.151 253 P CA 1.600 64.641 63.100 -0.098 0.000 0.849 253 P CB -0.621 31.026 31.700 -0.089 0.000 0.787 254 P HA -0.003 nan 4.420 nan 0.000 0.233 254 P C 0.225 177.504 177.300 -0.035 0.000 1.167 254 P CA 0.410 63.480 63.100 -0.049 0.000 0.770 254 P CB -0.102 31.570 31.700 -0.047 0.000 0.837 255 L N 0.787 121.970 121.223 -0.067 0.000 2.426 255 L HA 0.144 4.484 4.340 0.000 0.000 0.271 255 L C 0.606 177.470 176.870 -0.010 0.000 1.169 255 L CA 0.440 55.248 54.840 -0.053 0.000 0.836 255 L CB -0.253 41.704 42.059 -0.170 0.000 1.112 255 L HN -0.087 nan 8.230 nan 0.000 0.465 256 D N 2.053 122.480 120.400 0.045 0.000 2.478 256 D HA 0.066 4.706 4.640 0.000 0.000 0.263 256 D C 0.782 177.116 176.300 0.055 0.000 1.153 256 D CA -0.430 53.600 54.000 0.051 0.000 1.038 256 D CB 0.798 41.636 40.800 0.063 0.000 1.120 256 D HN 0.615 nan 8.370 nan 0.000 0.564 257 E N 0.037 120.270 120.200 0.056 0.000 2.086 257 E HA -0.271 4.079 4.350 0.000 0.000 0.205 257 E C 0.879 177.527 176.600 0.079 0.000 1.027 257 E CA 1.784 58.217 56.400 0.054 0.000 0.830 257 E CB 0.170 29.899 29.700 0.050 0.000 0.751 257 E HN 0.290 nan 8.360 nan 0.000 0.456 258 D N -0.855 119.631 120.400 0.142 0.000 2.117 258 D HA -0.107 4.533 4.640 0.000 0.000 0.197 258 D C 1.831 178.216 176.300 0.141 0.000 0.987 258 D CA 1.336 55.486 54.000 0.249 0.000 0.829 258 D CB -0.759 40.234 40.800 0.323 0.000 0.961 258 D HN 0.391 nan 8.370 nan 0.000 0.460 259 G N 0.734 109.566 108.800 0.052 0.000 2.418 259 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 259 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 259 G C 1.704 176.426 174.900 -0.297 0.000 1.158 259 G CA 0.434 45.282 45.100 -0.420 0.000 0.771 259 G HN 0.228 nan 8.290 nan 0.000 0.545 260 R N 0.238 120.653 120.500 -0.142 0.000 2.096 260 R HA -0.033 4.307 4.340 0.000 0.000 0.235 260 R C 2.900 179.090 176.300 -0.183 0.000 1.127 260 R CA 1.300 57.343 56.100 -0.096 0.000 0.968 260 R CB -0.461 29.840 30.300 0.001 0.000 0.861 260 R HN 0.424 nan 8.270 nan 0.000 0.440 261 S N 1.060 116.689 115.700 -0.119 0.000 2.356 261 S HA -0.129 4.341 4.470 0.000 0.000 0.223 261 S C 1.922 176.413 174.600 -0.182 0.000 1.032 261 S CA 1.006 59.157 58.200 -0.082 0.000 1.005 261 S CB -0.144 63.138 63.200 0.137 0.000 0.867 261 S HN 0.218 nan 8.310 nan 0.000 0.449 262 L N 1.410 122.386 121.223 -0.410 0.000 1.994 262 L HA 0.083 4.423 4.340 0.000 0.000 0.208 262 L C 2.236 178.984 176.870 -0.203 0.000 1.071 262 L CA 1.815 56.317 54.840 -0.564 0.000 0.745 262 L CB -1.092 40.456 42.059 -0.853 0.000 0.892 262 L HN 0.451 nan 8.230 nan 0.000 0.431 263 L N -0.390 120.766 121.223 -0.112 0.000 2.043 263 L HA -0.232 4.108 4.340 0.000 0.000 0.212 263 L C 2.782 179.580 176.870 -0.120 0.000 1.075 263 L CA 2.284 57.102 54.840 -0.037 0.000 0.752 263 L CB -0.943 41.035 42.059 -0.134 0.000 0.891 263 L HN 0.638 nan 8.230 nan 0.000 0.432 264 S N -1.690 113.767 115.700 -0.405 0.000 2.402 264 S HA -0.232 4.238 4.470 0.000 0.000 0.229 264 S C 1.823 176.311 174.600 -0.187 0.000 1.021 264 S CA 1.179 59.005 58.200 -0.624 0.000 0.974 264 S CB -0.597 61.993 63.200 -1.017 0.000 0.800 264 S HN 0.703 nan 8.310 nan 0.000 0.484 265 Q N 0.213 119.961 119.800 -0.087 0.000 2.245 265 Q HA 0.206 4.546 4.340 0.000 0.000 0.201 265 Q C 2.112 178.145 176.000 0.056 0.000 0.955 265 Q CA 1.057 56.882 55.803 0.036 0.000 0.870 265 Q CB -0.317 28.439 28.738 0.031 0.000 0.945 265 Q HN 0.622 nan 8.270 nan 0.000 0.461 266 M N -0.168 119.442 119.600 0.017 0.000 2.419 266 M HA -0.039 4.441 4.480 0.000 0.000 0.264 266 M C 1.214 177.519 176.300 0.009 0.000 1.082 266 M CA 1.053 56.374 55.300 0.035 0.000 1.119 266 M CB 0.359 32.974 32.600 0.026 0.000 1.398 266 M HN 0.140 nan 8.290 nan 0.000 0.453 267 L N -1.456 119.737 121.223 -0.051 0.000 2.910 267 L HA 0.183 4.523 4.340 0.000 0.000 0.252 267 L C 0.066 176.970 176.870 0.057 0.000 1.195 267 L CA -0.380 54.346 54.840 -0.190 0.000 1.003 267 L CB -0.438 41.460 42.059 -0.267 0.000 1.328 267 L HN 0.157 nan 8.230 nan 0.000 0.540 268 H N -0.949 118.139 119.070 0.030 0.000 3.070 268 H HA -0.083 4.473 4.556 0.000 0.000 0.313 268 H C 0.764 176.094 175.328 0.003 0.000 0.997 268 H CA 0.716 56.774 56.048 0.016 0.000 1.438 268 H CB 0.565 30.331 29.762 0.005 0.000 1.455 268 H HN 0.017 nan 8.280 nan 0.000 0.575 269 Y N 1.373 121.652 120.300 -0.034 0.000 2.081 269 Y HA -0.242 4.308 4.550 0.000 0.000 0.280 269 Y C 1.481 176.814 175.900 -0.944 0.000 1.163 269 Y CA 1.918 59.822 58.100 -0.327 0.000 1.135 269 Y CB -0.199 38.181 38.460 -0.133 0.000 0.970 269 Y HN 0.662 nan 8.280 nan 0.000 0.498 270 D N 0.524 120.647 120.400 -0.463 0.000 2.346 270 D HA 0.018 4.658 4.640 0.000 0.000 0.260 270 D C -1.942 174.205 176.300 -0.256 0.000 1.252 270 D CA -1.776 51.852 54.000 -0.620 0.000 0.895 270 D CB 1.125 41.873 40.800 -0.087 0.000 1.097 270 D HN 0.047 nan 8.370 nan 0.000 0.489 271 P HA -0.117 nan 4.420 nan 0.000 0.218 271 P C 1.014 178.309 177.300 -0.008 0.000 1.148 271 P CA 0.715 63.782 63.100 -0.055 0.000 0.822 271 P CB 0.343 32.058 31.700 0.024 0.000 0.784 272 N N -0.638 118.063 118.700 0.001 0.000 2.166 272 N HA -0.114 4.627 4.740 0.000 0.000 0.186 272 N C 1.449 176.935 175.510 -0.040 0.000 1.019 272 N CA 1.083 54.136 53.050 0.005 0.000 0.856 272 N CB -0.280 38.228 38.487 0.034 0.000 0.993 272 N HN 0.144 nan 8.380 nan 0.000 0.426 273 K N 0.692 121.034 120.400 -0.097 0.000 2.243 273 K HA 0.039 4.359 4.320 0.000 0.000 0.201 273 K C 0.736 177.162 176.600 -0.289 0.000 1.051 273 K CA -0.061 56.067 56.287 -0.265 0.000 0.970 273 K CB 0.098 32.285 32.500 -0.523 0.000 0.755 273 K HN 0.157 nan 8.250 nan 0.000 0.465 274 R N 1.667 122.102 120.500 -0.109 0.000 2.585 274 R HA 0.031 4.371 4.340 0.000 0.000 0.275 274 R C 0.202 176.510 176.300 0.013 0.000 1.018 274 R CA -0.003 56.106 56.100 0.016 0.000 1.072 274 R CB 0.118 30.480 30.300 0.103 0.000 0.953 274 R HN 0.079 nan 8.270 nan 0.000 0.419 275 I N 3.235 123.828 120.570 0.037 0.000 2.692 275 I HA -0.062 4.108 4.170 0.000 0.000 0.284 275 I C 0.444 176.612 176.117 0.085 0.000 1.159 275 I CA 0.414 61.748 61.300 0.057 0.000 1.423 275 I CB 0.822 38.868 38.000 0.077 0.000 1.380 275 I HN 0.799 nan 8.210 nan 0.000 0.580 276 S N 5.758 121.511 115.700 0.089 0.000 2.614 276 S HA 0.358 4.828 4.470 0.000 0.000 0.265 276 S C 1.019 175.696 174.600 0.127 0.000 1.303 276 S CA -0.120 58.150 58.200 0.117 0.000 1.000 276 S CB 1.638 64.901 63.200 0.106 0.000 0.935 276 S HN 0.799 nan 8.310 nan 0.000 0.551 277 A N 1.449 124.358 122.820 0.149 0.000 1.929 277 A HA -0.007 4.313 4.320 0.000 0.000 0.216 277 A C 2.202 179.820 177.584 0.057 0.000 1.176 277 A CA 1.275 53.367 52.037 0.090 0.000 0.628 277 A CB -0.810 18.222 19.000 0.053 0.000 0.816 277 A HN 0.899 nan 8.150 nan 0.000 0.444 278 K N -0.149 120.297 120.400 0.076 0.000 1.978 278 K HA -0.175 4.145 4.320 0.000 0.000 0.214 278 K C 2.228 178.876 176.600 0.079 0.000 1.049 278 K CA 1.483 57.808 56.287 0.064 0.000 0.939 278 K CB -0.390 32.158 32.500 0.080 0.000 0.721 278 K HN 0.370 nan 8.250 nan 0.000 0.441 279 A N 0.879 123.757 122.820 0.097 0.000 1.978 279 A HA -0.126 4.194 4.320 0.000 0.000 0.220 279 A C 2.223 179.909 177.584 0.170 0.000 1.170 279 A CA 1.988 54.095 52.037 0.116 0.000 0.636 279 A CB -0.586 18.475 19.000 0.101 0.000 0.810 279 A HN 0.503 nan 8.150 nan 0.000 0.448 280 A N -0.428 122.499 122.820 0.179 0.000 2.067 280 A HA 0.075 4.395 4.320 0.000 0.000 0.219 280 A C 2.025 179.845 177.584 0.394 0.000 1.158 280 A CA 1.156 53.360 52.037 0.279 0.000 0.661 280 A CB -0.506 18.628 19.000 0.223 0.000 0.801 280 A HN 0.487 nan 8.150 nan 0.000 0.452 281 L N -1.148 120.197 121.223 0.203 0.000 2.191 281 L HA -0.139 4.201 4.340 0.000 0.000 0.212 281 L C 2.479 179.590 176.870 0.402 0.000 1.103 281 L CA 1.008 55.931 54.840 0.139 0.000 0.769 281 L CB -0.285 41.722 42.059 -0.086 0.000 0.908 281 L HN 0.416 nan 8.230 nan 0.000 0.438 282 A N -2.316 120.701 122.820 0.327 0.000 2.415 282 A HA 0.014 4.334 4.320 0.000 0.000 0.248 282 A C 0.629 178.397 177.584 0.307 0.000 1.299 282 A CA -0.288 51.921 52.037 0.287 0.000 0.899 282 A CB -0.658 18.444 19.000 0.170 0.000 0.997 282 A HN 0.265 nan 8.150 nan 0.000 0.506 283 H N 0.860 120.154 119.070 0.372 0.000 2.848 283 H HA 0.097 4.653 4.556 0.000 0.000 0.341 283 H C -1.741 173.717 175.328 0.216 0.000 1.060 283 H CA -1.112 55.096 56.048 0.266 0.000 1.444 283 H CB 1.232 31.138 29.762 0.240 0.000 1.446 283 H HN 0.035 nan 8.280 nan 0.000 0.583 284 P HA -0.199 nan 4.420 nan 0.000 0.218 284 P C 1.421 178.804 177.300 0.138 0.000 1.146 284 P CA 0.890 63.983 63.100 -0.013 0.000 0.813 284 P CB -0.205 31.421 31.700 -0.124 0.000 0.778 285 F N -0.417 119.640 119.950 0.179 0.000 2.176 285 F HA -0.214 4.313 4.527 0.000 0.000 0.301 285 F C 1.437 177.052 175.800 -0.309 0.000 1.071 285 F CA 1.560 59.465 58.000 -0.157 0.000 1.289 285 F CB -0.715 38.002 39.000 -0.470 0.000 1.028 285 F HN -0.150 nan 8.300 nan 0.000 0.494 286 F N 0.640 120.612 119.950 0.037 0.000 2.727 286 F HA 0.074 4.601 4.527 -0.000 0.000 0.302 286 F C 2.176 177.828 175.800 -0.247 0.000 1.097 286 F CA 0.212 58.083 58.000 -0.214 0.000 1.330 286 F CB -1.081 37.847 39.000 -0.120 0.000 1.084 286 F HN 0.130 nan 8.300 nan 0.000 0.578 287 Q N 0.506 120.301 119.800 -0.010 0.000 2.152 287 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 287 Q C 0.308 176.257 176.000 -0.085 0.000 0.985 287 Q CA 1.877 57.660 55.803 -0.034 0.000 0.863 287 Q CB -0.685 28.041 28.738 -0.021 0.000 0.904 287 Q HN 0.422 nan 8.270 nan 0.000 0.422 288 D N 0.637 120.962 120.400 -0.124 0.000 2.643 288 D HA 0.129 4.769 4.640 0.000 0.000 0.244 288 D C -0.102 176.097 176.300 -0.168 0.000 1.257 288 D CA -0.529 53.394 54.000 -0.129 0.000 0.831 288 D CB 0.160 40.895 40.800 -0.109 0.000 1.043 288 D HN 0.061 nan 8.370 nan 0.000 0.488 289 V N 1.501 121.284 119.914 -0.220 0.000 2.655 289 V HA 0.359 4.479 4.120 0.000 0.000 0.300 289 V C 0.338 176.307 176.094 -0.209 0.000 1.044 289 V CA 0.652 62.795 62.300 -0.262 0.000 1.095 289 V CB 0.746 32.287 31.823 -0.471 0.000 0.952 289 V HN 0.596 nan 8.190 nan 0.000 0.485 290 T N 3.323 117.787 114.554 -0.150 0.000 2.742 290 T HA 0.495 4.845 4.350 0.000 0.000 0.282 290 T C -0.418 174.242 174.700 -0.067 0.000 1.025 290 T CA -0.850 61.190 62.100 -0.100 0.000 1.020 290 T CB 1.651 70.473 68.868 -0.077 0.000 1.317 290 T HN 0.602 nan 8.240 nan 0.000 0.538 291 K N 2.174 122.551 120.400 -0.038 0.000 2.877 291 K HA 0.320 4.640 4.320 0.000 0.000 0.176 291 K C -2.479 174.113 176.600 -0.014 0.000 1.075 291 K CA -1.741 54.540 56.287 -0.010 0.000 0.939 291 K CB 0.485 32.996 32.500 0.018 0.000 1.237 291 K HN 0.497 nan 8.250 nan 0.000 0.607 292 P HA 0.057 nan 4.420 nan 0.000 0.274 292 P C 0.145 177.439 177.300 -0.010 0.000 1.231 292 P CA -0.452 62.633 63.100 -0.026 0.000 0.790 292 P CB 1.097 32.772 31.700 -0.041 0.000 0.951 293 V N 3.977 123.898 119.914 0.012 0.000 2.999 293 V HA 0.071 4.191 4.120 0.000 0.000 0.307 293 V C -1.483 174.638 176.094 0.045 0.000 1.084 293 V CA -0.906 61.411 62.300 0.029 0.000 1.155 293 V CB -0.282 31.559 31.823 0.030 0.000 0.975 293 V HN 0.694 nan 8.190 nan 0.000 0.490 294 P HA 0.037 nan 4.420 nan 0.000 0.270 294 P C 0.027 177.452 177.300 0.207 0.000 1.223 294 P CA 0.128 63.297 63.100 0.115 0.000 0.785 294 P CB 0.298 31.992 31.700 -0.011 0.000 0.923 295 H N 0.982 120.157 119.070 0.175 0.000 2.526 295 H HA 0.335 4.891 4.556 0.000 0.000 0.274 295 H C -0.333 175.079 175.328 0.139 0.000 0.999 295 H CA -0.075 56.048 56.048 0.124 0.000 1.157 295 H CB -0.237 29.583 29.762 0.097 0.000 1.407 295 H HN 0.216 nan 8.280 nan 0.000 0.568 296 L N 0.940 122.087 121.223 -0.127 0.000 2.401 296 L HA 0.584 4.924 4.340 0.000 0.000 0.266 296 L C -0.159 176.730 176.870 0.031 0.000 0.991 296 L CA -0.719 54.047 54.840 -0.124 0.000 0.818 296 L CB 2.441 44.401 42.059 -0.165 0.000 1.321 296 L HN 0.123 nan 8.230 nan 0.000 0.413 297 R N 0.000 120.506 120.500 0.010 0.000 2.786 297 R HA 0.000 4.340 4.340 0.000 0.000 0.208 297 R CA 0.000 56.118 56.100 0.031 0.000 0.921 297 R CB 0.000 30.332 30.300 0.054 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535