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 1agn_1_B DATA FIRST_RESID 1 DATA SEQUENCE GTAGKVIKCK AAVLWEQKQP FSIEEIEVAP PKTKEVRIKI LATGICRTDD DATA SEQUENCE HVIKGTMVSK FPVIVGHEAT GIVESIGEGV TTVKPGDKVI PLFLPQCREC DATA SEQUENCE NACRNPDGNL CIRSDIXTGR GVLADGTTRF TCKGKPVHHF MNTSTFTEYT DATA SEQUENCE VVDESSVAKI DDAAPPEKVC LIGCGFSTGY GAAVKTGKVK PGSTCVVFGL DATA SEQUENCE GGVGLSVIMG CKSAGASRII GIDLNKDKFE KAMAVGATEC ISPKDSTKPI DATA SEQUENCE SEVLSEMTGN NVGYTFEVIG HLETMIDALA SCHMNYGTSV VVGVPPSAKM DATA SEQUENCE LTYDPMLLFT GRTWKGCVFG GLKSRDDVPK LVTEFLAKKF DLDQLITHVL DATA SEQUENCE PFKKISEGFE LLNSGQSIRT VLTF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 T N 0.216 114.762 114.554 -0.014 0.000 3.000 2 T HA 0.442 4.792 4.350 0.000 0.000 0.248 2 T C 1.505 176.185 174.700 -0.034 0.000 1.034 2 T CA 0.953 63.028 62.100 -0.042 0.000 1.060 2 T CB 0.242 69.067 68.868 -0.072 0.000 0.983 2 T HN 1.473 nan 8.240 nan 0.000 0.482 3 A N 1.680 124.493 122.820 -0.011 0.000 2.701 3 A HA 0.472 4.792 4.320 0.000 0.000 0.290 3 A C 1.612 179.192 177.584 -0.007 0.000 1.534 3 A CA 0.642 52.678 52.037 -0.003 0.000 1.137 3 A CB -1.496 17.509 19.000 0.009 0.000 1.032 3 A HN 0.963 nan 8.150 nan 0.000 0.580 4 G N 1.323 110.116 108.800 -0.013 0.000 2.318 4 G HA2 -0.116 3.844 3.960 0.000 0.000 0.172 4 G HA3 -0.116 3.844 3.960 0.000 0.000 0.172 4 G C 0.116 175.007 174.900 -0.015 0.000 1.002 4 G CA 0.060 45.154 45.100 -0.010 0.000 0.697 4 G HN 0.703 nan 8.290 nan 0.000 0.483 5 K N 0.190 120.574 120.400 -0.026 0.000 2.350 5 K HA 0.698 5.018 4.320 0.000 0.000 0.241 5 K C 0.060 176.635 176.600 -0.043 0.000 0.994 5 K CA -0.942 55.328 56.287 -0.028 0.000 0.839 5 K CB 2.879 35.362 32.500 -0.028 0.000 1.244 5 K HN -0.001 nan 8.250 nan 0.000 0.443 6 V N 2.989 122.883 119.914 -0.033 0.000 2.529 6 V HA 0.077 4.198 4.120 0.000 0.000 0.292 6 V C 0.488 176.543 176.094 -0.065 0.000 1.028 6 V CA 0.052 62.331 62.300 -0.035 0.000 1.074 6 V CB -0.019 31.797 31.823 -0.011 0.000 0.958 6 V HN 0.547 nan 8.190 nan 0.000 0.481 7 I N 5.026 125.533 120.570 -0.106 0.000 2.577 7 I HA 0.401 4.572 4.170 0.000 0.000 0.300 7 I C 0.354 176.416 176.117 -0.091 0.000 0.990 7 I CA -0.484 60.712 61.300 -0.172 0.000 1.283 7 I CB 1.202 38.963 38.000 -0.398 0.000 1.411 7 I HN 0.548 nan 8.210 nan 0.000 0.515 8 K N 4.373 124.729 120.400 -0.073 0.000 2.324 8 K HA 0.669 4.990 4.320 0.000 0.000 0.253 8 K C -1.166 175.434 176.600 -0.001 0.000 0.932 8 K CA -0.511 55.767 56.287 -0.015 0.000 0.799 8 K CB 2.136 34.639 32.500 0.004 0.000 1.154 8 K HN 0.868 nan 8.250 nan 0.000 0.425 9 C N -0.452 118.867 119.300 0.031 0.000 3.260 9 C HA 0.550 5.011 4.460 0.000 0.000 0.366 9 C C -1.706 173.333 174.990 0.081 0.000 1.537 9 C CA -1.193 57.864 59.018 0.066 0.000 1.160 9 C CB 0.806 28.603 27.740 0.095 0.000 1.760 9 C HN 0.604 nan 8.230 nan 0.000 0.432 10 K N 0.613 121.083 120.400 0.116 0.000 2.118 10 K HA 0.917 5.237 4.320 0.000 0.000 0.254 10 K C -0.293 176.398 176.600 0.151 0.000 0.961 10 K CA 0.520 56.911 56.287 0.173 0.000 0.876 10 K CB 1.580 34.245 32.500 0.275 0.000 1.077 10 K HN 1.390 nan 8.250 nan 0.000 0.440 11 A N 0.594 123.544 122.820 0.217 0.000 2.589 11 A HA 0.679 4.999 4.320 0.000 0.000 0.296 11 A C -1.391 176.403 177.584 0.351 0.000 1.062 11 A CA -0.591 51.572 52.037 0.210 0.000 0.686 11 A CB 1.469 20.425 19.000 -0.073 0.000 1.282 11 A HN 0.597 nan 8.150 nan 0.000 0.404 12 A N 1.765 124.895 122.820 0.517 0.000 2.990 12 A HA 0.527 4.847 4.320 0.000 0.000 0.282 12 A C 0.197 177.927 177.584 0.243 0.000 1.688 12 A CA -0.127 52.153 52.037 0.405 0.000 1.391 12 A CB -1.131 18.150 19.000 0.468 0.000 1.112 12 A HN 1.171 nan 8.150 nan 0.000 0.588 13 V N 1.957 121.889 119.914 0.030 0.000 2.811 13 V HA 0.149 4.270 4.120 0.000 0.000 0.302 13 V C 0.127 176.026 176.094 -0.325 0.000 1.063 13 V CA -0.217 61.932 62.300 -0.252 0.000 1.088 13 V CB 1.262 32.786 31.823 -0.499 0.000 0.982 13 V HN 0.655 nan 8.190 nan 0.000 0.485 14 L N 4.148 125.099 121.223 -0.454 0.000 2.353 14 L HA 0.447 4.787 4.340 0.000 0.000 0.270 14 L C -0.143 176.596 176.870 -0.219 0.000 1.003 14 L CA -0.110 54.506 54.840 -0.373 0.000 0.862 14 L CB 1.051 42.817 42.059 -0.489 0.000 1.221 14 L HN 0.739 nan 8.230 nan 0.000 0.430 15 W N 2.128 123.465 121.300 0.062 0.000 2.418 15 W HA 0.046 4.706 4.660 0.000 0.000 0.292 15 W C 0.596 177.240 176.519 0.209 0.000 1.213 15 W CA 0.286 57.706 57.345 0.125 0.000 1.283 15 W CB 0.277 29.773 29.460 0.061 0.000 1.119 15 W HN 0.426 nan 8.180 nan 0.000 0.542 16 E N -1.119 119.276 120.200 0.326 0.000 2.445 16 E HA 0.224 4.574 4.350 0.000 0.000 0.273 16 E C -0.673 175.881 176.600 -0.076 0.000 0.961 16 E CA -1.035 55.380 56.400 0.026 0.000 0.807 16 E CB 0.835 30.527 29.700 -0.015 0.000 1.362 16 E HN -0.090 nan 8.360 nan 0.000 0.453 17 Q N 0.618 120.125 119.800 -0.488 0.000 2.256 17 Q HA 0.306 4.647 4.340 0.000 0.000 0.232 17 Q C -0.324 175.624 176.000 -0.087 0.000 0.965 17 Q CA -0.802 54.870 55.803 -0.219 0.000 0.908 17 Q CB 0.935 29.466 28.738 -0.344 0.000 1.209 17 Q HN 0.431 nan 8.270 nan 0.000 0.489 18 K N -1.756 118.630 120.400 -0.023 0.000 3.495 18 K HA -0.241 4.079 4.320 0.000 0.000 0.315 18 K C -0.428 176.164 176.600 -0.013 0.000 1.301 18 K CA 1.418 57.698 56.287 -0.012 0.000 0.985 18 K CB -1.586 30.901 32.500 -0.021 0.000 1.244 18 K HN 0.785 nan 8.250 nan 0.000 0.433 19 Q N 0.867 120.655 119.800 -0.021 0.000 2.227 19 Q HA 0.378 4.718 4.340 0.000 0.000 0.245 19 Q C -2.423 173.543 176.000 -0.057 0.000 0.926 19 Q CA -1.866 53.930 55.803 -0.012 0.000 0.895 19 Q CB 1.165 29.920 28.738 0.028 0.000 1.230 19 Q HN -0.096 nan 8.270 nan 0.000 0.450 20 P HA 0.093 nan 4.420 nan 0.000 0.274 20 P C -0.889 176.415 177.300 0.006 0.000 1.237 20 P CA -0.162 62.958 63.100 0.034 0.000 0.793 20 P CB 0.450 32.190 31.700 0.067 0.000 0.977 21 F N -0.240 119.653 119.950 -0.094 0.000 2.472 21 F HA 0.336 4.864 4.527 0.000 0.000 0.312 21 F C 1.310 177.098 175.800 -0.021 0.000 1.256 21 F CA 0.683 58.629 58.000 -0.090 0.000 1.275 21 F CB 0.100 38.996 39.000 -0.174 0.000 1.228 21 F HN 0.093 nan 8.300 nan 0.000 0.567 22 S N 1.681 117.500 115.700 0.198 0.000 2.609 22 S HA 0.416 4.886 4.470 0.000 0.000 0.250 22 S C -1.131 173.564 174.600 0.159 0.000 1.112 22 S CA -0.782 57.526 58.200 0.181 0.000 1.102 22 S CB -0.156 63.225 63.200 0.301 0.000 1.124 22 S HN 0.385 nan 8.310 nan 0.000 0.460 23 I N 4.912 125.537 120.570 0.092 0.000 2.581 23 I HA 0.275 4.446 4.170 0.000 0.000 0.285 23 I C 0.684 176.887 176.117 0.143 0.000 1.129 23 I CA 0.730 62.089 61.300 0.098 0.000 1.397 23 I CB -0.389 37.609 38.000 -0.003 0.000 1.399 23 I HN 0.694 nan 8.210 nan 0.000 0.537 24 E N 5.191 125.494 120.200 0.172 0.000 2.446 24 E HA 0.371 4.721 4.350 0.000 0.000 0.276 24 E C -0.845 175.842 176.600 0.144 0.000 0.969 24 E CA -0.950 55.552 56.400 0.170 0.000 0.800 24 E CB 2.011 31.855 29.700 0.240 0.000 1.341 24 E HN 0.367 nan 8.360 nan 0.000 0.460 25 E N 1.872 122.150 120.200 0.129 0.000 2.180 25 E HA 0.251 4.601 4.350 0.000 0.000 0.283 25 E C -0.174 176.484 176.600 0.097 0.000 1.061 25 E CA -0.047 56.414 56.400 0.102 0.000 0.861 25 E CB 0.542 30.295 29.700 0.087 0.000 1.056 25 E HN 0.357 nan 8.360 nan 0.000 0.407 26 I N -0.536 120.075 120.570 0.068 0.000 3.023 26 I HA 0.510 4.680 4.170 0.000 0.000 0.312 26 I C -0.459 175.692 176.117 0.056 0.000 1.056 26 I CA -1.131 60.203 61.300 0.058 0.000 1.033 26 I CB 1.700 39.694 38.000 -0.010 0.000 1.233 26 I HN 0.017 nan 8.210 nan 0.000 0.462 27 E N 2.140 122.388 120.200 0.079 0.000 2.186 27 E HA 0.455 4.805 4.350 0.000 0.000 0.255 27 E C -1.270 175.401 176.600 0.118 0.000 0.881 27 E CA -0.573 55.869 56.400 0.070 0.000 0.752 27 E CB 2.084 31.820 29.700 0.060 0.000 1.176 27 E HN 0.416 nan 8.360 nan 0.000 0.421 28 V N 3.098 123.075 119.914 0.104 0.000 2.408 28 V HA 0.429 4.549 4.120 0.000 0.000 0.267 28 V C 0.423 176.561 176.094 0.072 0.000 1.047 28 V CA -0.423 61.984 62.300 0.179 0.000 0.937 28 V CB 0.833 32.748 31.823 0.155 0.000 0.999 28 V HN 0.833 nan 8.190 nan 0.000 0.472 29 A N 9.541 132.400 122.820 0.065 0.000 2.366 29 A HA 0.583 4.903 4.320 0.000 0.000 0.249 29 A C -2.086 175.503 177.584 0.008 0.000 1.084 29 A CA -1.091 50.958 52.037 0.021 0.000 0.794 29 A CB -0.051 18.955 19.000 0.011 0.000 1.034 29 A HN 0.658 nan 8.150 nan 0.000 0.491 30 P HA 0.233 nan 4.420 nan 0.000 0.274 30 P C -2.722 174.580 177.300 0.005 0.000 1.231 30 P CA -1.279 61.819 63.100 -0.004 0.000 0.790 30 P CB 0.086 31.781 31.700 -0.009 0.000 0.951 31 P HA 0.136 nan 4.420 nan 0.000 0.271 31 P C 0.110 177.414 177.300 0.007 0.000 1.216 31 P CA 0.192 63.300 63.100 0.013 0.000 0.776 31 P CB 1.129 32.843 31.700 0.023 0.000 0.881 32 K N 0.575 120.977 120.400 0.003 0.000 2.952 32 K HA 0.186 4.506 4.320 0.000 0.000 0.323 32 K C 0.800 177.400 176.600 0.000 0.000 1.003 32 K CA -0.305 55.982 56.287 -0.001 0.000 1.156 32 K CB -0.410 32.086 32.500 -0.006 0.000 1.339 32 K HN 0.357 nan 8.250 nan 0.000 0.516 33 T N 1.111 115.663 114.554 -0.003 0.000 2.916 33 T HA 0.018 4.368 4.350 0.000 0.000 0.303 33 T C -0.139 174.559 174.700 -0.002 0.000 1.025 33 T CA 0.504 62.602 62.100 -0.003 0.000 1.142 33 T CB -0.092 68.773 68.868 -0.005 0.000 0.947 33 T HN 0.454 nan 8.240 nan 0.000 0.544 34 K N 1.929 122.329 120.400 -0.001 0.000 2.960 34 K HA -0.194 4.126 4.320 0.000 0.000 0.259 34 K C 0.128 176.730 176.600 0.002 0.000 1.025 34 K CA 1.110 57.397 56.287 -0.001 0.000 0.756 34 K CB -0.855 31.643 32.500 -0.005 0.000 1.221 34 K HN 0.740 nan 8.250 nan 0.000 0.483 35 E N -0.373 119.831 120.200 0.006 0.000 2.259 35 E HA 0.591 4.941 4.350 0.000 0.000 0.257 35 E C -0.569 176.043 176.600 0.020 0.000 0.998 35 E CA -1.107 55.301 56.400 0.013 0.000 0.866 35 E CB 2.041 31.748 29.700 0.013 0.000 1.220 35 E HN -0.095 nan 8.360 nan 0.000 0.415 36 V N 1.176 121.107 119.914 0.029 0.000 2.623 36 V HA 0.313 4.434 4.120 0.000 0.000 0.304 36 V C -0.710 175.415 176.094 0.052 0.000 1.054 36 V CA -0.714 61.607 62.300 0.035 0.000 0.882 36 V CB 1.919 33.760 31.823 0.030 0.000 1.002 36 V HN 0.515 nan 8.190 nan 0.000 0.424 37 R N 4.597 125.135 120.500 0.064 0.000 2.255 37 R HA 0.737 5.077 4.340 0.000 0.000 0.326 37 R C -1.178 175.193 176.300 0.120 0.000 0.986 37 R CA -0.324 55.838 56.100 0.104 0.000 0.847 37 R CB 0.850 31.214 30.300 0.107 0.000 1.111 37 R HN 0.698 nan 8.270 nan 0.000 0.452 38 I N 3.087 123.720 120.570 0.104 0.000 2.693 38 I HA 0.332 4.503 4.170 0.000 0.000 0.303 38 I C -0.320 175.726 176.117 -0.119 0.000 1.025 38 I CA -0.956 60.351 61.300 0.012 0.000 1.086 38 I CB 2.114 40.102 38.000 -0.020 0.000 1.268 38 I HN 0.450 nan 8.210 nan 0.000 0.440 39 K N 4.942 125.141 120.400 -0.335 0.000 2.293 39 K HA 0.433 4.754 4.320 0.000 0.000 0.267 39 K C -1.074 175.219 176.600 -0.511 0.000 1.010 39 K CA -0.742 55.070 56.287 -0.791 0.000 0.875 39 K CB 1.025 33.020 32.500 -0.841 0.000 1.106 39 K HN 0.380 nan 8.250 nan 0.000 0.450 40 I N 5.855 126.072 120.570 -0.588 0.000 2.452 40 I HA -0.022 4.148 4.170 0.000 0.000 0.287 40 I C 0.941 176.737 176.117 -0.534 0.000 1.079 40 I CA 0.159 61.143 61.300 -0.527 0.000 1.387 40 I CB 0.919 38.539 38.000 -0.633 0.000 1.404 40 I HN 0.742 nan 8.210 nan 0.000 0.522 41 L N 5.923 126.997 121.223 -0.248 0.000 2.286 41 L HA 0.423 4.763 4.340 0.000 0.000 0.203 41 L C 0.730 177.651 176.870 0.085 0.000 1.068 41 L CA 0.207 54.995 54.840 -0.088 0.000 0.811 41 L CB -0.261 41.766 42.059 -0.053 0.000 0.989 41 L HN 0.675 nan 8.230 nan 0.000 0.467 42 A N -0.739 122.125 122.820 0.073 0.000 2.520 42 A HA 0.635 4.955 4.320 0.000 0.000 0.298 42 A C -0.850 176.821 177.584 0.145 0.000 1.051 42 A CA -0.255 51.875 52.037 0.156 0.000 0.690 42 A CB 1.919 20.965 19.000 0.077 0.000 1.281 42 A HN -0.091 nan 8.150 nan 0.000 0.402 43 T N 0.802 115.487 114.554 0.220 0.000 3.109 43 T HA 0.609 4.960 4.350 0.000 0.000 0.311 43 T C 0.176 175.003 174.700 0.213 0.000 1.011 43 T CA 0.398 62.635 62.100 0.228 0.000 1.026 43 T CB 0.760 69.868 68.868 0.401 0.000 1.047 43 T HN 1.678 nan 8.240 nan 0.000 0.448 44 G N 3.149 112.007 108.800 0.097 0.000 2.528 44 G HA2 0.648 4.609 3.960 0.000 0.000 0.289 44 G HA3 0.648 4.609 3.960 0.000 0.000 0.289 44 G C -0.395 174.547 174.900 0.070 0.000 1.192 44 G CA -0.762 44.362 45.100 0.039 0.000 0.921 44 G HN 0.849 nan 8.290 nan 0.000 0.512 45 I N 0.587 121.137 120.570 -0.033 0.000 2.330 45 I HA 0.199 4.369 4.170 0.000 0.000 0.286 45 I C 0.225 176.253 176.117 -0.148 0.000 1.025 45 I CA -0.487 60.754 61.300 -0.098 0.000 1.197 45 I CB 1.092 38.825 38.000 -0.445 0.000 1.358 45 I HN 0.316 nan 8.210 nan 0.000 0.467 46 C N 5.694 124.951 119.300 -0.072 0.000 2.443 46 C HA 0.297 4.757 4.460 0.000 0.000 0.369 46 C C 2.046 177.019 174.990 -0.028 0.000 1.241 46 C CA -0.428 58.571 59.018 -0.033 0.000 2.413 46 C CB 1.144 28.930 27.740 0.078 0.000 2.451 46 C HN 0.926 nan 8.230 nan 0.000 0.595 47 R N 1.313 121.767 120.500 -0.077 0.000 2.189 47 R HA -0.032 4.308 4.340 0.000 0.000 0.223 47 R C 1.891 177.985 176.300 -0.344 0.000 1.092 47 R CA 2.215 58.206 56.100 -0.182 0.000 0.989 47 R CB -0.889 29.297 30.300 -0.190 0.000 0.876 47 R HN 0.892 nan 8.270 nan 0.000 0.457 48 T N 0.892 115.370 114.554 -0.126 0.000 2.788 48 T HA -0.088 4.263 4.350 0.000 0.000 0.268 48 T C 0.850 175.653 174.700 0.172 0.000 1.044 48 T CA 1.553 63.662 62.100 0.016 0.000 1.139 48 T CB -0.234 68.669 68.868 0.058 0.000 0.867 48 T HN 0.323 nan 8.240 nan 0.000 0.454 49 D N 1.044 121.589 120.400 0.242 0.000 2.117 49 D HA -0.111 4.529 4.640 0.000 0.000 0.197 49 D C 1.898 178.386 176.300 0.313 0.000 0.987 49 D CA 1.163 55.322 54.000 0.266 0.000 0.829 49 D CB -0.418 40.636 40.800 0.423 0.000 0.961 49 D HN 0.427 nan 8.370 nan 0.000 0.460 50 D N -0.431 120.195 120.400 0.376 0.000 2.178 50 D HA -0.160 4.481 4.640 0.000 0.000 0.202 50 D C 1.846 178.274 176.300 0.214 0.000 0.974 50 D CA 0.898 55.116 54.000 0.364 0.000 0.841 50 D CB 0.129 41.107 40.800 0.296 0.000 0.953 50 D HN 0.127 nan 8.370 nan 0.000 0.478 51 H N -0.342 118.840 119.070 0.186 0.000 2.352 51 H HA -0.074 4.482 4.556 0.001 0.000 0.299 51 H C 2.346 177.743 175.328 0.116 0.000 1.097 51 H CA 1.207 57.339 56.048 0.140 0.000 1.311 51 H CB -0.630 29.211 29.762 0.131 0.000 1.377 51 H HN 0.111 nan 8.280 nan 0.000 0.504 52 V N 2.339 122.379 119.914 0.211 0.000 2.252 52 V HA -0.266 3.855 4.120 0.000 0.000 0.249 52 V C 2.772 178.947 176.094 0.135 0.000 1.056 52 V CA 1.994 64.358 62.300 0.106 0.000 1.022 52 V CB -0.828 30.899 31.823 -0.161 0.000 0.641 52 V HN 0.497 nan 8.190 nan 0.000 0.445 53 I N -1.024 119.580 120.570 0.057 0.000 2.361 53 I HA -0.240 3.930 4.170 0.000 0.000 0.251 53 I C 2.218 178.384 176.117 0.081 0.000 1.133 53 I CA 1.916 63.234 61.300 0.029 0.000 1.413 53 I CB -0.475 37.471 38.000 -0.089 0.000 1.073 53 I HN 0.231 nan 8.210 nan 0.000 0.424 54 K N 0.930 121.403 120.400 0.122 0.000 2.418 54 K HA 0.182 4.503 4.320 0.000 0.000 0.195 54 K C 1.422 178.080 176.600 0.096 0.000 1.035 54 K CA 0.720 57.077 56.287 0.115 0.000 1.003 54 K CB 0.218 32.812 32.500 0.157 0.000 0.793 54 K HN 0.715 nan 8.250 nan 0.000 0.494 55 G N 1.068 109.936 108.800 0.113 0.000 2.234 55 G HA2 -0.333 3.627 3.960 0.000 0.000 0.235 55 G HA3 -0.333 3.627 3.960 0.000 0.000 0.235 55 G C 1.039 175.984 174.900 0.076 0.000 0.997 55 G CA 0.711 45.862 45.100 0.084 0.000 0.623 55 G HN 0.388 nan 8.290 nan 0.000 0.514 56 T N -2.063 112.536 114.554 0.076 0.000 3.155 56 T HA 0.441 4.791 4.350 0.000 0.000 0.264 56 T C 0.802 175.498 174.700 -0.006 0.000 1.160 56 T CA 1.626 63.731 62.100 0.009 0.000 1.075 56 T CB 0.123 68.960 68.868 -0.052 0.000 0.921 56 T HN 0.834 nan 8.240 nan 0.000 0.533 57 M N 1.704 121.355 119.600 0.084 0.000 2.124 57 M HA 0.502 4.983 4.480 0.000 0.000 0.280 57 M C -1.518 174.869 176.300 0.144 0.000 0.954 57 M CA -0.645 54.720 55.300 0.109 0.000 0.958 57 M CB 2.038 34.757 32.600 0.198 0.000 1.611 57 M HN -0.138 nan 8.290 nan 0.000 0.449 58 V N 3.315 123.297 119.914 0.114 0.000 2.614 58 V HA 0.653 4.774 4.120 0.000 0.000 0.291 58 V C 0.054 176.242 176.094 0.156 0.000 1.049 58 V CA 0.038 62.419 62.300 0.137 0.000 1.038 58 V CB 1.214 33.087 31.823 0.084 0.000 0.980 58 V HN 0.887 nan 8.190 nan 0.000 0.481 59 S N 4.244 120.074 115.700 0.217 0.000 2.570 59 S HA 0.551 5.021 4.470 0.000 0.000 0.270 59 S C -0.947 173.774 174.600 0.202 0.000 1.149 59 S CA -0.984 57.293 58.200 0.128 0.000 0.837 59 S CB 1.645 64.838 63.200 -0.013 0.000 1.124 59 S HN 0.676 nan 8.310 nan 0.000 0.465 60 K N 1.239 121.659 120.400 0.033 0.000 2.118 60 K HA 0.547 4.867 4.320 0.000 0.000 0.264 60 K C -1.242 175.445 176.600 0.144 0.000 1.000 60 K CA -0.219 56.121 56.287 0.088 0.000 0.929 60 K CB 0.479 32.795 32.500 -0.306 0.000 1.021 60 K HN 0.394 nan 8.250 nan 0.000 0.463 61 F N 0.896 120.885 119.950 0.065 0.000 2.561 61 F HA 0.393 4.920 4.527 0.000 0.000 0.321 61 F C -1.935 173.978 175.800 0.188 0.000 1.065 61 F CA -2.659 55.400 58.000 0.097 0.000 0.934 61 F CB 0.808 39.837 39.000 0.050 0.000 1.215 61 F HN 0.326 nan 8.300 nan 0.000 0.471 62 P HA 0.391 nan 4.420 nan 0.000 0.272 62 P C -1.372 175.869 177.300 -0.098 0.000 1.240 62 P CA -0.335 62.769 63.100 0.006 0.000 0.791 62 P CB 1.094 32.623 31.700 -0.286 0.000 0.978 63 V N 2.132 121.865 119.914 -0.301 0.000 2.969 63 V HA 0.444 4.564 4.120 0.000 0.000 0.304 63 V C -1.383 174.564 176.094 -0.245 0.000 1.192 63 V CA -0.749 61.401 62.300 -0.250 0.000 0.962 63 V CB 1.853 33.396 31.823 -0.467 0.000 1.045 63 V HN 0.334 nan 8.190 nan 0.000 0.428 64 I N 7.135 127.656 120.570 -0.082 0.000 2.337 64 I HA 0.387 4.557 4.170 0.000 0.000 0.285 64 I C 0.550 176.640 176.117 -0.044 0.000 1.041 64 I CA -0.482 60.778 61.300 -0.066 0.000 1.199 64 I CB 1.519 39.437 38.000 -0.138 0.000 1.370 64 I HN 0.689 nan 8.210 nan 0.000 0.470 65 V N 3.847 123.660 119.914 -0.167 0.000 3.815 65 V HA 0.832 4.952 4.120 0.000 0.000 0.269 65 V C 0.706 176.587 176.094 -0.354 0.000 0.928 65 V CA -0.032 62.019 62.300 -0.416 0.000 0.912 65 V CB -0.001 31.406 31.823 -0.693 0.000 1.227 65 V HN 0.952 nan 8.190 nan 0.000 0.404 66 G N 0.136 108.628 108.800 -0.514 0.000 2.879 66 G HA2 0.081 4.041 3.960 0.000 0.000 0.686 66 G HA3 0.081 4.041 3.960 0.000 0.000 0.686 66 G C -0.241 174.647 174.900 -0.021 0.000 1.115 66 G CA 0.382 44.980 45.100 -0.837 0.000 0.770 66 G HN 2.472 nan 8.290 nan 0.000 0.601 67 H N -0.329 118.675 119.070 -0.111 0.000 3.861 67 H HA 0.218 4.774 4.556 0.000 0.000 0.266 67 H C 0.258 175.596 175.328 0.018 0.000 1.134 67 H CA 0.440 56.489 56.048 0.002 0.000 1.195 67 H CB 0.362 30.099 29.762 -0.042 0.000 1.552 67 H HN 0.616 nan 8.280 nan 0.000 0.840 68 E N 1.716 121.559 120.200 -0.596 0.000 1.986 68 E HA 0.601 4.951 4.350 0.000 0.000 0.264 68 E C -0.758 175.775 176.600 -0.111 0.000 1.023 68 E CA -0.262 55.943 56.400 -0.324 0.000 0.834 68 E CB 0.309 29.767 29.700 -0.405 0.000 1.111 68 E HN 0.516 nan 8.360 nan 0.000 0.417 69 A N 2.945 125.749 122.820 -0.028 0.000 2.535 69 A HA 0.794 5.114 4.320 0.000 0.000 0.296 69 A C -0.743 176.844 177.584 0.006 0.000 1.248 69 A CA -0.589 51.452 52.037 0.006 0.000 0.686 69 A CB 2.252 21.263 19.000 0.018 0.000 1.315 69 A HN 0.361 nan 8.150 nan 0.000 0.460 70 T N -1.826 112.723 114.554 -0.008 0.000 3.047 70 T HA 0.643 4.993 4.350 0.000 0.000 0.340 70 T C -0.343 174.327 174.700 -0.050 0.000 1.421 70 T CA 0.595 62.684 62.100 -0.018 0.000 1.090 70 T CB 1.154 70.011 68.868 -0.018 0.000 1.292 70 T HN 2.293 nan 8.240 nan 0.000 0.480 71 G N 2.257 111.022 108.800 -0.059 0.000 2.753 71 G HA2 0.691 4.651 3.960 0.000 0.000 0.303 71 G HA3 0.691 4.651 3.960 0.000 0.000 0.303 71 G C -1.769 173.086 174.900 -0.075 0.000 1.242 71 G CA -0.389 44.651 45.100 -0.100 0.000 0.810 71 G HN 1.004 nan 8.290 nan 0.000 0.515 72 I N 0.068 120.579 120.570 -0.099 0.000 2.647 72 I HA 0.617 4.788 4.170 0.000 0.000 0.295 72 I C -0.766 175.318 176.117 -0.055 0.000 1.078 72 I CA -1.037 60.226 61.300 -0.062 0.000 1.048 72 I CB 2.125 40.092 38.000 -0.055 0.000 1.239 72 I HN 0.312 nan 8.210 nan 0.000 0.421 73 V N 7.255 127.158 119.914 -0.017 0.000 2.479 73 V HA 0.061 4.181 4.120 0.000 0.000 0.281 73 V C 1.220 177.333 176.094 0.032 0.000 1.031 73 V CA 0.158 62.463 62.300 0.009 0.000 1.038 73 V CB 0.751 32.583 31.823 0.016 0.000 0.981 73 V HN 0.852 nan 8.190 nan 0.000 0.478 74 E N 3.646 123.890 120.200 0.074 0.000 2.102 74 E HA 0.002 4.352 4.350 0.000 0.000 0.190 74 E C 0.637 177.289 176.600 0.088 0.000 0.971 74 E CA 1.074 57.550 56.400 0.127 0.000 0.821 74 E CB 0.731 30.625 29.700 0.322 0.000 0.777 74 E HN 0.811 nan 8.360 nan 0.000 0.460 75 S N 0.217 115.963 115.700 0.076 0.000 2.550 75 S HA 0.577 5.047 4.470 0.000 0.000 0.270 75 S C -0.297 174.326 174.600 0.038 0.000 1.145 75 S CA -1.010 57.218 58.200 0.046 0.000 0.852 75 S CB 1.274 64.495 63.200 0.035 0.000 1.119 75 S HN 0.277 nan 8.310 nan 0.000 0.465 76 I N -0.283 120.303 120.570 0.026 0.000 2.474 76 I HA 0.897 5.067 4.170 0.000 0.000 0.294 76 I C 0.517 176.643 176.117 0.015 0.000 1.005 76 I CA -0.928 60.385 61.300 0.021 0.000 1.113 76 I CB 1.385 39.395 38.000 0.016 0.000 1.289 76 I HN 0.829 nan 8.210 nan 0.000 0.436 77 G N 4.391 113.199 108.800 0.013 0.000 2.525 77 G HA2 0.257 4.217 3.960 0.000 0.000 0.276 77 G HA3 0.257 4.217 3.960 0.000 0.000 0.276 77 G C -0.437 174.466 174.900 0.006 0.000 1.388 77 G CA -0.622 44.484 45.100 0.009 0.000 1.050 77 G HN 0.915 nan 8.290 nan 0.000 0.520 78 E N -1.259 118.943 120.200 0.003 0.000 2.289 78 E HA 0.478 4.828 4.350 0.000 0.000 0.278 78 E C 0.772 177.372 176.600 0.001 0.000 1.032 78 E CA -0.261 56.140 56.400 0.002 0.000 0.854 78 E CB 1.000 30.701 29.700 0.001 0.000 1.046 78 E HN 1.165 nan 8.360 nan 0.000 0.409 79 G N 2.331 111.132 108.800 0.000 0.000 2.279 79 G HA2 -0.298 3.663 3.960 0.000 0.000 0.223 79 G HA3 -0.298 3.663 3.960 0.000 0.000 0.223 79 G C 0.313 175.212 174.900 -0.001 0.000 1.015 79 G CA -0.131 44.969 45.100 -0.001 0.000 0.621 79 G HN 0.568 nan 8.290 nan 0.000 0.506 80 V N 2.685 122.600 119.914 0.001 0.000 2.509 80 V HA 0.365 4.486 4.120 0.000 0.000 0.297 80 V C 1.598 177.694 176.094 0.002 0.000 1.014 80 V CA 1.772 64.074 62.300 0.002 0.000 1.127 80 V CB 0.789 32.615 31.823 0.006 0.000 0.925 80 V HN 0.879 nan 8.190 nan 0.000 0.480 81 T N -1.072 113.483 114.554 0.000 0.000 2.986 81 T HA -0.022 4.328 4.350 0.000 0.000 0.264 81 T C 1.495 176.195 174.700 0.000 0.000 0.964 81 T CA 0.437 62.537 62.100 0.000 0.000 0.895 81 T CB 0.192 69.059 68.868 -0.002 0.000 1.163 81 T HN 0.712 nan 8.240 nan 0.000 0.517 82 T N 1.251 115.804 114.554 -0.000 0.000 3.014 82 T HA 0.295 4.645 4.350 0.000 0.000 0.263 82 T C 0.736 175.437 174.700 0.003 0.000 1.078 82 T CA 0.660 62.760 62.100 -0.001 0.000 1.135 82 T CB -0.565 68.301 68.868 -0.003 0.000 0.895 82 T HN 0.660 nan 8.240 nan 0.000 0.480 83 V N -2.495 117.422 119.914 0.005 0.000 3.114 83 V HA 0.920 5.040 4.120 0.000 0.000 0.308 83 V C -1.360 174.740 176.094 0.009 0.000 1.168 83 V CA -1.517 60.787 62.300 0.007 0.000 1.015 83 V CB 2.217 34.045 31.823 0.009 0.000 1.050 83 V HN 0.116 nan 8.190 nan 0.000 0.433 84 K N 2.397 122.803 120.400 0.010 0.000 2.385 84 K HA 0.819 5.139 4.320 0.000 0.000 0.248 84 K C -3.081 173.527 176.600 0.013 0.000 0.955 84 K CA -2.473 53.820 56.287 0.011 0.000 0.816 84 K CB 2.347 34.852 32.500 0.009 0.000 1.250 84 K HN 0.587 nan 8.250 nan 0.000 0.434 85 P HA 0.115 nan 4.420 nan 0.000 0.266 85 P C 0.108 177.418 177.300 0.016 0.000 1.195 85 P CA 1.027 64.139 63.100 0.021 0.000 0.768 85 P CB 0.712 32.427 31.700 0.025 0.000 0.838 86 G N 1.802 110.610 108.800 0.013 0.000 2.349 86 G HA2 -0.182 3.778 3.960 0.000 0.000 0.213 86 G HA3 -0.182 3.778 3.960 0.000 0.000 0.213 86 G C 0.010 174.912 174.900 0.004 0.000 1.044 86 G CA -0.351 44.754 45.100 0.008 0.000 0.633 86 G HN 0.516 nan 8.290 nan 0.000 0.506 87 D N 1.596 121.999 120.400 0.005 0.000 2.506 87 D HA 0.290 4.931 4.640 0.000 0.000 0.234 87 D C 0.576 176.875 176.300 -0.001 0.000 1.143 87 D CA 0.575 54.578 54.000 0.004 0.000 0.871 87 D CB 0.953 41.758 40.800 0.007 0.000 1.190 87 D HN 0.506 nan 8.370 nan 0.000 0.459 88 K N 1.772 122.173 120.400 0.001 0.000 2.248 88 K HA 0.376 4.697 4.320 0.000 0.000 0.281 88 K C -0.580 176.021 176.600 0.002 0.000 1.054 88 K CA -0.626 55.659 56.287 -0.004 0.000 0.903 88 K CB 0.648 33.148 32.500 0.000 0.000 1.077 88 K HN 0.279 nan 8.250 nan 0.000 0.474 89 V N 1.740 121.652 119.914 -0.003 0.000 3.102 89 V HA 0.624 4.744 4.120 0.000 0.000 0.312 89 V C -0.691 175.410 176.094 0.012 0.000 1.135 89 V CA -1.052 61.252 62.300 0.007 0.000 1.022 89 V CB 1.756 33.584 31.823 0.008 0.000 1.056 89 V HN 0.662 nan 8.190 nan 0.000 0.436 90 I N 3.265 123.852 120.570 0.030 0.000 2.382 90 I HA 0.449 4.619 4.170 0.000 0.000 0.285 90 I C -2.480 173.678 176.117 0.068 0.000 1.007 90 I CA -2.032 59.297 61.300 0.048 0.000 1.142 90 I CB 2.402 40.444 38.000 0.070 0.000 1.289 90 I HN 0.502 nan 8.210 nan 0.000 0.453 91 P HA 0.137 nan 4.420 nan 0.000 0.268 91 P C -0.977 176.413 177.300 0.149 0.000 1.204 91 P CA 0.018 63.174 63.100 0.094 0.000 0.768 91 P CB 0.824 32.580 31.700 0.094 0.000 0.842 92 L N 4.369 125.668 121.223 0.126 0.000 2.280 92 L HA 0.336 4.677 4.340 0.000 0.000 0.287 92 L C 1.689 178.631 176.870 0.120 0.000 1.023 92 L CA -0.763 54.155 54.840 0.130 0.000 0.819 92 L CB 0.628 42.690 42.059 0.006 0.000 1.212 92 L HN 0.348 nan 8.230 nan 0.000 0.420 93 F N 2.261 122.316 119.950 0.174 0.000 2.407 93 F HA 0.100 4.627 4.527 0.000 0.000 0.299 93 F C 0.422 176.265 175.800 0.071 0.000 1.097 93 F CA 0.147 58.193 58.000 0.076 0.000 1.422 93 F CB -0.029 38.972 39.000 0.003 0.000 1.067 93 F HN 0.285 nan 8.300 nan 0.000 0.539 94 L N 3.184 124.030 121.223 -0.629 0.000 2.295 94 L HA 0.607 4.947 4.340 0.000 0.000 0.281 94 L C -2.689 173.997 176.870 -0.308 0.000 1.018 94 L CA -2.601 51.959 54.840 -0.467 0.000 0.841 94 L CB 0.692 42.382 42.059 -0.615 0.000 1.218 94 L HN -0.209 nan 8.230 nan 0.000 0.424 95 P HA 0.191 nan 4.420 nan 0.000 0.277 95 P C -1.441 175.764 177.300 -0.157 0.000 1.276 95 P CA -0.373 62.646 63.100 -0.135 0.000 0.788 95 P CB 0.385 32.035 31.700 -0.082 0.000 1.114 96 Q N 0.111 119.838 119.800 -0.122 0.000 3.825 96 Q HA 0.144 4.484 4.340 0.000 0.000 0.218 96 Q C 0.547 176.500 176.000 -0.079 0.000 0.882 96 Q CA -0.189 55.545 55.803 -0.115 0.000 0.766 96 Q CB -0.205 28.450 28.738 -0.138 0.000 1.497 96 Q HN 0.687 nan 8.270 nan 0.000 0.428 97 C N 0.897 120.158 119.300 -0.066 0.000 2.409 97 C HA 0.018 4.478 4.460 0.000 0.000 0.284 97 C C 1.248 176.211 174.990 -0.044 0.000 1.354 97 C CA 0.700 59.689 59.018 -0.049 0.000 1.787 97 C CB -0.688 27.027 27.740 -0.043 0.000 1.900 97 C HN 1.015 nan 8.230 nan 0.000 0.520 98 R N -0.338 120.132 120.500 -0.050 0.000 3.954 98 R HA -0.209 4.131 4.340 0.000 0.000 0.422 98 R C 0.627 176.906 176.300 -0.035 0.000 1.091 98 R CA 1.530 57.603 56.100 -0.044 0.000 1.168 98 R CB -1.838 28.439 30.300 -0.038 0.000 1.752 98 R HN 0.696 nan 8.270 nan 0.000 0.547 99 E N -0.531 119.649 120.200 -0.034 0.000 2.536 99 E HA 0.065 4.415 4.350 0.000 0.000 0.220 99 E C 0.649 177.232 176.600 -0.028 0.000 0.876 99 E CA 0.569 56.952 56.400 -0.028 0.000 1.190 99 E CB 0.610 30.295 29.700 -0.025 0.000 1.191 99 E HN 0.519 nan 8.360 nan 0.000 0.557 100 C N -0.348 118.932 119.300 -0.033 0.000 2.633 100 C HA 0.300 4.760 4.460 0.000 0.000 0.345 100 C C 1.877 176.849 174.990 -0.030 0.000 1.384 100 C CA -0.720 58.279 59.018 -0.031 0.000 2.418 100 C CB 0.454 28.173 27.740 -0.035 0.000 2.425 100 C HN 0.329 nan 8.230 nan 0.000 0.705 101 N N 0.476 119.160 118.700 -0.027 0.000 2.036 101 N HA -0.171 4.569 4.740 0.000 0.000 0.195 101 N C 1.995 177.488 175.510 -0.028 0.000 1.037 101 N CA 2.027 55.062 53.050 -0.024 0.000 0.855 101 N CB -0.302 38.172 38.487 -0.021 0.000 1.033 101 N HN 0.899 nan 8.380 nan 0.000 0.423 102 A N 0.585 123.385 122.820 -0.032 0.000 1.933 102 A HA -0.138 4.183 4.320 0.000 0.000 0.218 102 A C 2.742 180.299 177.584 -0.045 0.000 1.175 102 A CA 1.141 53.155 52.037 -0.037 0.000 0.628 102 A CB -0.941 18.034 19.000 -0.041 0.000 0.814 102 A HN 0.516 nan 8.150 nan 0.000 0.444 103 C N -0.978 118.292 119.300 -0.049 0.000 2.436 103 C HA -0.078 4.382 4.460 0.000 0.000 0.277 103 C C 2.792 177.755 174.990 -0.045 0.000 1.241 103 C CA 1.182 60.167 59.018 -0.055 0.000 1.721 103 C CB -1.237 26.469 27.740 -0.056 0.000 2.043 103 C HN 0.594 nan 8.230 nan 0.000 0.472 104 R N 0.544 121.022 120.500 -0.036 0.000 2.280 104 R HA -0.019 4.322 4.340 0.000 0.000 0.207 104 R C 0.643 176.928 176.300 -0.026 0.000 1.043 104 R CA 0.254 56.337 56.100 -0.029 0.000 1.006 104 R CB -0.323 29.962 30.300 -0.024 0.000 0.885 104 R HN 0.522 nan 8.270 nan 0.000 0.467 105 N N 1.058 119.741 118.700 -0.027 0.000 2.444 105 N HA 0.046 4.786 4.740 0.000 0.000 0.271 105 N C -2.084 173.411 175.510 -0.026 0.000 1.069 105 N CA -1.887 51.149 53.050 -0.023 0.000 0.965 105 N CB 1.734 40.208 38.487 -0.022 0.000 1.092 105 N HN -0.233 nan 8.380 nan 0.000 0.476 106 P HA -0.109 nan 4.420 nan 0.000 0.216 106 P C -0.256 177.031 177.300 -0.021 0.000 1.150 106 P CA 1.369 64.457 63.100 -0.020 0.000 0.837 106 P CB 0.124 31.816 31.700 -0.014 0.000 0.786 107 D N -1.988 118.402 120.400 -0.017 0.000 2.395 107 D HA 0.270 4.910 4.640 0.000 0.000 0.226 107 D C 0.803 177.091 176.300 -0.019 0.000 1.146 107 D CA -0.311 53.680 54.000 -0.015 0.000 0.830 107 D CB -0.363 40.433 40.800 -0.007 0.000 0.958 107 D HN 0.023 nan 8.370 nan 0.000 0.501 108 G N -0.071 108.711 108.800 -0.029 0.000 2.630 108 G HA2 0.462 4.422 3.960 0.000 0.000 0.296 108 G HA3 0.462 4.422 3.960 0.000 0.000 0.296 108 G C 0.138 175.006 174.900 -0.053 0.000 1.285 108 G CA -0.802 44.278 45.100 -0.034 0.000 0.958 108 G HN 0.143 nan 8.290 nan 0.000 0.479 109 N N -1.363 117.299 118.700 -0.062 0.000 1.944 109 N HA -0.027 4.713 4.740 0.000 0.000 0.255 109 N C 0.412 175.858 175.510 -0.106 0.000 1.272 109 N CA -0.258 52.732 53.050 -0.100 0.000 0.783 109 N CB 0.126 38.538 38.487 -0.126 0.000 1.379 109 N HN 0.417 nan 8.380 nan 0.000 0.517 110 L N 3.388 124.569 121.223 -0.070 0.000 2.652 110 L HA 0.175 4.515 4.340 0.000 0.000 0.284 110 L C 0.432 177.263 176.870 -0.064 0.000 1.204 110 L CA -0.245 54.559 54.840 -0.061 0.000 1.105 110 L CB -0.752 41.289 42.059 -0.031 0.000 1.393 110 L HN 0.404 nan 8.230 nan 0.000 0.452 111 C N 4.567 123.816 119.300 -0.085 0.000 2.676 111 C HA 0.076 4.537 4.460 0.000 0.000 0.416 111 C C 2.177 177.134 174.990 -0.056 0.000 1.299 111 C CA -0.462 58.511 59.018 -0.073 0.000 2.048 111 C CB -0.254 27.433 27.740 -0.089 0.000 2.713 111 C HN 0.949 nan 8.230 nan 0.000 0.624 112 I N 3.180 123.722 120.570 -0.046 0.000 2.381 112 I HA -0.199 3.971 4.170 0.000 0.000 0.255 112 I C 2.438 178.533 176.117 -0.037 0.000 1.140 112 I CA 1.646 62.924 61.300 -0.037 0.000 1.404 112 I CB -0.207 37.774 38.000 -0.033 0.000 1.075 112 I HN 0.774 nan 8.210 nan 0.000 0.433 113 R N 0.413 120.887 120.500 -0.042 0.000 2.236 113 R HA 0.000 4.341 4.340 0.000 0.000 0.208 113 R C 1.143 177.421 176.300 -0.037 0.000 1.036 113 R CA 0.482 56.558 56.100 -0.039 0.000 1.001 113 R CB -0.390 29.886 30.300 -0.041 0.000 0.896 113 R HN 0.386 nan 8.270 nan 0.000 0.464 114 S N 1.477 117.153 115.700 -0.041 0.000 2.549 114 S HA -0.102 4.368 4.470 0.000 0.000 0.278 114 S C 0.174 174.760 174.600 -0.023 0.000 1.344 114 S CA -0.286 57.896 58.200 -0.030 0.000 1.025 114 S CB 0.792 63.975 63.200 -0.028 0.000 0.851 114 S HN 0.166 nan 8.310 nan 0.000 0.530 115 D N 1.222 121.611 120.400 -0.018 0.000 2.863 115 D HA 0.256 4.896 4.640 0.000 0.000 0.323 115 D C 0.508 176.783 176.300 -0.043 0.000 1.286 115 D CA -0.782 53.199 54.000 -0.032 0.000 0.921 115 D CB -0.395 40.382 40.800 -0.038 0.000 1.024 115 D HN 0.571 nan 8.370 nan 0.000 0.505 119 G N 2.240 111.032 108.800 -0.014 0.000 2.137 119 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 119 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 119 G C 0.814 175.696 174.900 -0.029 0.000 1.002 119 G CA 0.627 45.728 45.100 0.001 0.000 0.702 119 G HN 0.662 nan 8.290 nan 0.000 0.515 120 R N 0.357 120.834 120.500 -0.039 0.000 2.096 120 R HA 0.093 4.433 4.340 0.000 0.000 0.240 120 R C 2.143 178.389 176.300 -0.090 0.000 1.139 120 R CA 1.393 57.458 56.100 -0.059 0.000 0.952 120 R CB -0.393 29.880 30.300 -0.046 0.000 0.854 120 R HN 1.599 nan 8.270 nan 0.000 0.436 121 G N 0.516 109.292 108.800 -0.040 0.000 2.272 121 G HA2 -0.225 3.735 3.960 0.000 0.000 0.280 121 G HA3 -0.225 3.735 3.960 0.000 0.000 0.280 121 G C -0.326 174.607 174.900 0.055 0.000 1.067 121 G CA 0.286 45.400 45.100 0.024 0.000 0.902 121 G HN 0.261 nan 8.290 nan 0.000 0.500 122 V N -0.527 119.328 119.914 -0.099 0.000 3.242 122 V HA 0.650 4.770 4.120 0.000 0.000 0.298 122 V C 0.346 176.253 176.094 -0.311 0.000 1.352 122 V CA -1.069 61.083 62.300 -0.247 0.000 1.052 122 V CB 2.126 33.901 31.823 -0.080 0.000 1.101 122 V HN 0.351 nan 8.190 nan 0.000 0.446 123 L N 1.698 122.707 121.223 -0.357 0.000 2.454 123 L HA 0.471 4.811 4.340 0.000 0.000 0.256 123 L C 1.871 178.674 176.870 -0.112 0.000 1.136 123 L CA 0.231 54.948 54.840 -0.205 0.000 0.804 123 L CB 1.004 42.966 42.059 -0.163 0.000 1.181 123 L HN 0.888 nan 8.230 nan 0.000 0.469 124 A N 0.845 123.623 122.820 -0.069 0.000 2.009 124 A HA -0.238 4.082 4.320 0.000 0.000 0.222 124 A C 1.431 178.988 177.584 -0.045 0.000 1.175 124 A CA 2.140 54.147 52.037 -0.049 0.000 0.651 124 A CB -0.730 18.249 19.000 -0.035 0.000 0.815 124 A HN 0.915 nan 8.150 nan 0.000 0.459 125 D N -1.342 119.029 120.400 -0.049 0.000 2.352 125 D HA 0.255 4.895 4.640 0.000 0.000 0.236 125 D C 1.010 177.285 176.300 -0.042 0.000 1.148 125 D CA 0.607 54.584 54.000 -0.039 0.000 0.844 125 D CB -1.059 39.721 40.800 -0.033 0.000 0.933 125 D HN 0.812 nan 8.370 nan 0.000 0.507 126 G N 0.747 109.517 108.800 -0.051 0.000 2.283 126 G HA2 -0.269 3.691 3.960 0.000 0.000 0.280 126 G HA3 -0.269 3.691 3.960 0.000 0.000 0.280 126 G C 0.341 175.216 174.900 -0.041 0.000 1.029 126 G CA 0.940 46.015 45.100 -0.042 0.000 0.840 126 G HN 0.819 nan 8.290 nan 0.000 0.505 127 T N -3.077 111.432 114.554 -0.075 0.000 2.887 127 T HA 0.823 5.174 4.350 0.000 0.000 0.292 127 T C -0.179 174.431 174.700 -0.151 0.000 1.087 127 T CA 0.158 62.213 62.100 -0.075 0.000 1.009 127 T CB 2.360 71.195 68.868 -0.055 0.000 1.203 127 T HN 1.229 nan 8.240 nan 0.000 0.518 128 T N -0.713 113.769 114.554 -0.120 0.000 2.856 128 T HA 0.553 4.903 4.350 0.000 0.000 0.283 128 T C 0.747 175.426 174.700 -0.034 0.000 1.008 128 T CA -1.140 60.889 62.100 -0.119 0.000 0.997 128 T CB 1.927 70.731 68.868 -0.108 0.000 0.992 128 T HN 0.534 nan 8.240 nan 0.000 0.454 129 R N 0.448 120.960 120.500 0.019 0.000 2.140 129 R HA 0.187 4.527 4.340 0.000 0.000 0.213 129 R C -0.019 176.207 176.300 -0.124 0.000 1.059 129 R CA 0.446 56.458 56.100 -0.146 0.000 1.000 129 R CB -0.320 29.813 30.300 -0.278 0.000 0.910 129 R HN 0.565 nan 8.270 nan 0.000 0.455 130 F N 1.091 121.066 119.950 0.042 0.000 2.382 130 F HA 0.286 4.813 4.527 0.000 0.000 0.331 130 F C 0.826 176.623 175.800 -0.005 0.000 1.121 130 F CA -0.459 57.533 58.000 -0.012 0.000 1.183 130 F CB 0.550 39.517 39.000 -0.056 0.000 1.207 130 F HN -0.231 nan 8.300 nan 0.000 0.555 131 T N -0.159 114.522 114.554 0.211 0.000 2.900 131 T HA 0.539 4.890 4.350 0.000 0.000 0.303 131 T C -1.565 173.215 174.700 0.133 0.000 1.142 131 T CA -0.869 61.310 62.100 0.132 0.000 1.007 131 T CB 1.712 70.640 68.868 0.099 0.000 1.156 131 T HN 0.877 nan 8.240 nan 0.000 0.490 132 C N 2.772 122.167 119.300 0.159 0.000 2.968 132 C HA 0.564 5.024 4.460 0.000 0.000 0.389 132 C C -0.449 174.713 174.990 0.287 0.000 1.068 132 C CA -0.631 58.519 59.018 0.220 0.000 1.272 132 C CB -1.180 26.699 27.740 0.232 0.000 1.711 132 C HN 1.046 nan 8.230 nan 0.000 0.501 133 K N 4.500 125.014 120.400 0.191 0.000 3.125 133 K HA -0.157 4.164 4.320 0.000 0.000 0.268 133 K C 1.195 177.863 176.600 0.114 0.000 1.078 133 K CA 1.268 57.636 56.287 0.134 0.000 0.775 133 K CB -1.515 31.055 32.500 0.118 0.000 1.253 133 K HN 2.106 nan 8.250 nan 0.000 0.486 134 G N -0.782 108.081 108.800 0.106 0.000 2.498 134 G HA2 -0.379 3.582 3.960 0.000 0.000 0.229 134 G HA3 -0.379 3.582 3.960 0.000 0.000 0.229 134 G C 0.065 175.026 174.900 0.102 0.000 1.156 134 G CA 0.541 45.691 45.100 0.085 0.000 0.680 134 G HN 0.170 nan 8.290 nan 0.000 0.512 135 K N 2.918 123.406 120.400 0.148 0.000 2.436 135 K HA 0.402 4.722 4.320 0.000 0.000 0.275 135 K C -1.931 174.749 176.600 0.133 0.000 0.999 135 K CA -1.818 54.571 56.287 0.170 0.000 0.980 135 K CB 0.492 33.169 32.500 0.295 0.000 0.919 135 K HN 0.367 nan 8.250 nan 0.000 0.484 136 P HA 0.128 nan 4.420 nan 0.000 0.279 136 P C -0.748 176.513 177.300 -0.065 0.000 1.239 136 P CA -0.395 62.697 63.100 -0.013 0.000 0.789 136 P CB 0.925 32.581 31.700 -0.075 0.000 0.933 137 V N 4.039 123.922 119.914 -0.051 0.000 2.540 137 V HA 0.261 4.381 4.120 0.000 0.000 0.302 137 V C 0.490 176.596 176.094 0.020 0.000 1.035 137 V CA -0.709 61.577 62.300 -0.023 0.000 0.873 137 V CB 1.175 33.033 31.823 0.059 0.000 0.992 137 V HN 0.598 nan 8.190 nan 0.000 0.428 138 H N 3.025 122.190 119.070 0.158 0.000 2.551 138 H HA 0.447 5.003 4.556 0.001 0.000 0.358 138 H C -0.047 175.482 175.328 0.335 0.000 1.151 138 H CA -0.101 56.066 56.048 0.198 0.000 1.374 138 H CB 0.948 30.760 29.762 0.084 0.000 1.473 138 H HN 0.691 nan 8.280 nan 0.000 0.574 139 H N 0.454 119.657 119.070 0.223 0.000 2.505 139 H HA 0.158 4.714 4.556 0.000 0.000 0.358 139 H C -0.610 174.885 175.328 0.277 0.000 1.304 139 H CA -0.421 55.771 56.048 0.240 0.000 1.393 139 H CB 1.172 30.995 29.762 0.102 0.000 1.591 139 H HN 0.307 nan 8.280 nan 0.000 0.595 140 F N 0.727 120.807 119.950 0.217 0.000 2.556 140 F HA 0.209 4.736 4.527 0.000 0.000 0.314 140 F C -0.198 175.660 175.800 0.096 0.000 1.106 140 F CA -1.229 56.821 58.000 0.083 0.000 0.911 140 F CB 1.050 40.062 39.000 0.021 0.000 1.190 140 F HN 0.589 nan 8.300 nan 0.000 0.448 141 M N 6.434 125.802 119.600 -0.386 0.000 2.351 141 M HA -0.375 4.106 4.480 0.000 0.000 0.181 141 M C 0.532 176.830 176.300 -0.003 0.000 0.852 141 M CA 0.867 55.978 55.300 -0.314 0.000 0.520 141 M CB -1.303 30.912 32.600 -0.641 0.000 1.076 141 M HN 0.758 nan 8.290 nan 0.000 0.881 142 N N -1.312 117.424 118.700 0.059 0.000 2.650 142 N HA -0.238 4.503 4.740 0.000 0.000 0.249 142 N C 0.817 176.427 175.510 0.167 0.000 1.155 142 N CA 1.808 54.923 53.050 0.107 0.000 0.747 142 N CB -0.796 37.728 38.487 0.062 0.000 1.132 142 N HN 0.923 nan 8.380 nan 0.000 0.564 143 T N -6.243 108.434 114.554 0.206 0.000 3.413 143 T HA 0.264 4.614 4.350 0.000 0.000 0.187 143 T C 0.101 174.938 174.700 0.228 0.000 0.961 143 T CA 0.741 62.968 62.100 0.211 0.000 1.085 143 T CB 0.796 69.801 68.868 0.228 0.000 1.345 143 T HN 0.147 nan 8.240 nan 0.000 0.326 144 S N 1.417 117.276 115.700 0.264 0.000 3.530 144 S HA -0.051 4.419 4.470 0.000 0.000 0.618 144 S C 0.527 175.207 174.600 0.133 0.000 0.591 144 S CA 0.569 58.914 58.200 0.241 0.000 1.420 144 S CB -1.283 62.131 63.200 0.356 0.000 0.954 144 S HN 1.314 nan 8.310 nan 0.000 0.956 145 T N -1.280 113.307 114.554 0.055 0.000 3.040 145 T HA 0.336 4.687 4.350 0.000 0.000 0.266 145 T C 0.371 175.185 174.700 0.190 0.000 1.005 145 T CA -0.171 61.956 62.100 0.045 0.000 0.906 145 T CB -0.018 68.870 68.868 0.034 0.000 1.082 145 T HN 0.376 nan 8.240 nan 0.000 0.531 146 F N 3.591 123.606 119.950 0.108 0.000 2.859 146 F HA 0.466 4.993 4.527 0.001 0.000 0.315 146 F C 0.551 176.380 175.800 0.048 0.000 1.207 146 F CA -0.734 57.402 58.000 0.228 0.000 1.370 146 F CB -1.370 37.845 39.000 0.359 0.000 1.314 146 F HN 0.128 nan 8.300 nan 0.000 0.555 147 T N -1.705 112.829 114.554 -0.033 0.000 2.864 147 T HA 0.210 4.560 4.350 0.000 0.000 0.299 147 T C 1.076 175.462 174.700 -0.523 0.000 1.166 147 T CA -0.673 61.275 62.100 -0.253 0.000 1.007 147 T CB 2.344 71.020 68.868 -0.320 0.000 1.219 147 T HN 0.147 nan 8.240 nan 0.000 0.506 148 E N -0.128 119.830 120.200 -0.403 0.000 2.208 148 E HA -0.003 4.347 4.350 0.000 0.000 0.193 148 E C -0.511 175.817 176.600 -0.454 0.000 0.988 148 E CA 1.173 57.270 56.400 -0.506 0.000 0.828 148 E CB 0.215 29.867 29.700 -0.079 0.000 0.763 148 E HN 0.477 nan 8.360 nan 0.000 0.478 149 Y N -1.165 118.980 120.300 -0.257 0.000 2.562 149 Y HA 0.379 4.929 4.550 0.000 0.000 0.345 149 Y C -0.023 175.847 175.900 -0.050 0.000 1.045 149 Y CA -0.624 57.394 58.100 -0.136 0.000 1.028 149 Y CB 2.661 41.084 38.460 -0.061 0.000 1.297 149 Y HN -0.309 nan 8.280 nan 0.000 0.463 150 T N 1.092 115.768 114.554 0.204 0.000 2.821 150 T HA 0.728 5.078 4.350 0.000 0.000 0.306 150 T C -2.109 172.705 174.700 0.190 0.000 1.313 150 T CA -0.543 61.733 62.100 0.292 0.000 1.012 150 T CB 1.138 70.135 68.868 0.215 0.000 1.298 150 T HN 0.348 nan 8.240 nan 0.000 0.502 151 V N 3.224 123.199 119.914 0.101 0.000 2.540 151 V HA 0.855 4.975 4.120 0.000 0.000 0.302 151 V C -0.094 176.039 176.094 0.066 0.000 1.035 151 V CA -0.683 61.650 62.300 0.055 0.000 0.873 151 V CB 1.289 33.122 31.823 0.017 0.000 0.992 151 V HN 0.894 nan 8.190 nan 0.000 0.428 152 V N -0.265 119.693 119.914 0.073 0.000 3.130 152 V HA 0.666 4.786 4.120 0.000 0.000 0.310 152 V C -0.636 175.488 176.094 0.050 0.000 1.158 152 V CA -0.847 61.502 62.300 0.082 0.000 1.029 152 V CB 2.224 34.097 31.823 0.083 0.000 1.057 152 V HN 0.740 nan 8.190 nan 0.000 0.436 153 D N 0.884 121.307 120.400 0.038 0.000 2.339 153 D HA 0.131 4.771 4.640 0.000 0.000 0.245 153 D C 0.893 177.199 176.300 0.011 0.000 1.115 153 D CA 0.397 54.406 54.000 0.015 0.000 0.917 153 D CB 2.024 42.824 40.800 0.001 0.000 1.192 153 D HN 0.955 nan 8.370 nan 0.000 0.428 154 E N 0.606 120.808 120.200 0.004 0.000 2.160 154 E HA -0.208 4.142 4.350 0.000 0.000 0.195 154 E C 1.602 178.197 176.600 -0.009 0.000 0.991 154 E CA 1.239 57.639 56.400 -0.000 0.000 0.810 154 E CB 0.166 29.863 29.700 -0.003 0.000 0.742 154 E HN 0.409 nan 8.360 nan 0.000 0.466 155 S N -0.769 114.922 115.700 -0.016 0.000 2.507 155 S HA -0.007 4.463 4.470 0.000 0.000 0.235 155 S C 1.427 176.005 174.600 -0.036 0.000 0.988 155 S CA 0.763 58.944 58.200 -0.031 0.000 0.944 155 S CB 0.296 63.473 63.200 -0.037 0.000 0.762 155 S HN 0.058 nan 8.310 nan 0.000 0.526 156 S N 0.850 116.541 115.700 -0.015 0.000 2.562 156 S HA 0.469 4.939 4.470 0.000 0.000 0.246 156 S C -0.482 174.126 174.600 0.014 0.000 1.056 156 S CA -0.499 57.697 58.200 -0.005 0.000 1.042 156 S CB 0.615 63.827 63.200 0.021 0.000 0.822 156 S HN 0.305 nan 8.310 nan 0.000 0.465 157 V N 2.103 122.019 119.914 0.003 0.000 2.482 157 V HA 0.707 4.827 4.120 0.000 0.000 0.295 157 V C -0.434 175.663 176.094 0.004 0.000 1.026 157 V CA -0.782 61.526 62.300 0.013 0.000 0.856 157 V CB 1.465 33.297 31.823 0.015 0.000 1.001 157 V HN 0.387 nan 8.190 nan 0.000 0.424 158 A N 4.654 127.483 122.820 0.014 0.000 2.271 158 A HA 0.644 4.964 4.320 0.000 0.000 0.317 158 A C -0.150 177.445 177.584 0.018 0.000 1.245 158 A CA -0.630 51.413 52.037 0.011 0.000 0.857 158 A CB 0.627 19.639 19.000 0.019 0.000 1.175 158 A HN 0.801 nan 8.150 nan 0.000 0.512 159 K N 4.207 124.615 120.400 0.013 0.000 2.310 159 K HA 0.415 4.735 4.320 0.000 0.000 0.290 159 K C -0.078 176.535 176.600 0.021 0.000 1.077 159 K CA -0.261 56.035 56.287 0.015 0.000 0.922 159 K CB -0.072 32.434 32.500 0.011 0.000 1.057 159 K HN 0.707 nan 8.250 nan 0.000 0.479 160 I N -0.424 120.160 120.570 0.025 0.000 3.210 160 I HA 0.391 4.562 4.170 0.000 0.000 0.316 160 I C -0.135 176.001 176.117 0.030 0.000 1.067 160 I CA -1.078 60.242 61.300 0.033 0.000 1.047 160 I CB 0.851 38.873 38.000 0.036 0.000 1.352 160 I HN 0.476 nan 8.210 nan 0.000 0.565 161 D N 1.033 121.456 120.400 0.040 0.000 2.383 161 D HA 0.063 4.704 4.640 0.000 0.000 0.252 161 D C 0.347 176.667 176.300 0.034 0.000 1.166 161 D CA 0.199 54.221 54.000 0.038 0.000 0.879 161 D CB 0.979 41.809 40.800 0.050 0.000 1.164 161 D HN 0.586 nan 8.370 nan 0.000 0.462 162 D N 2.670 123.085 120.400 0.025 0.000 2.149 162 D HA -0.177 4.463 4.640 0.000 0.000 0.198 162 D C 1.747 178.063 176.300 0.025 0.000 0.990 162 D CA 1.321 55.334 54.000 0.020 0.000 0.839 162 D CB 0.011 40.820 40.800 0.015 0.000 0.948 162 D HN 0.473 nan 8.370 nan 0.000 0.460 163 A N 0.602 123.440 122.820 0.031 0.000 2.172 163 A HA 0.240 4.560 4.320 0.000 0.000 0.216 163 A C 1.343 178.963 177.584 0.060 0.000 1.154 163 A CA 0.603 52.662 52.037 0.036 0.000 0.701 163 A CB -0.522 18.496 19.000 0.030 0.000 0.789 163 A HN 0.243 nan 8.150 nan 0.000 0.465 164 A N 1.738 124.600 122.820 0.069 0.000 2.522 164 A HA 0.456 4.776 4.320 0.000 0.000 0.256 164 A C -2.224 175.398 177.584 0.062 0.000 1.086 164 A CA -1.046 51.048 52.037 0.095 0.000 0.763 164 A CB -0.246 18.794 19.000 0.066 0.000 1.024 164 A HN 0.306 nan 8.150 nan 0.000 0.502 165 P HA 0.178 nan 4.420 nan 0.000 0.275 165 P C -2.323 174.975 177.300 -0.003 0.000 1.276 165 P CA -1.385 61.747 63.100 0.053 0.000 0.782 165 P CB 0.947 32.708 31.700 0.102 0.000 0.851 166 P HA -0.213 nan 4.420 nan 0.000 0.218 166 P C 0.690 177.980 177.300 -0.017 0.000 1.154 166 P CA 1.848 64.939 63.100 -0.014 0.000 0.872 166 P CB -0.071 31.628 31.700 -0.001 0.000 0.790 167 E N -1.367 118.830 120.200 -0.004 0.000 2.463 167 E HA 0.021 4.372 4.350 0.000 0.000 0.191 167 E C 1.164 177.746 176.600 -0.029 0.000 1.083 167 E CA 0.523 56.922 56.400 -0.002 0.000 0.872 167 E CB -0.313 29.395 29.700 0.014 0.000 0.966 167 E HN 0.345 nan 8.360 nan 0.000 0.491 168 K N -0.434 119.921 120.400 -0.074 0.000 2.494 168 K HA 0.083 4.404 4.320 0.000 0.000 0.201 168 K C 1.719 178.125 176.600 -0.323 0.000 1.338 168 K CA 0.815 57.012 56.287 -0.151 0.000 0.935 168 K CB 0.254 32.712 32.500 -0.069 0.000 1.514 168 K HN 0.109 nan 8.250 nan 0.000 0.490 169 V N 1.047 120.732 119.914 -0.382 0.000 3.078 169 V HA -0.169 3.952 4.120 0.000 0.000 0.265 169 V C 2.343 178.340 176.094 -0.161 0.000 1.122 169 V CA 1.288 63.360 62.300 -0.380 0.000 1.141 169 V CB -1.641 30.008 31.823 -0.290 0.000 0.735 169 V HN 0.489 nan 8.190 nan 0.000 0.498 170 C N -0.626 118.609 119.300 -0.108 0.000 2.419 170 C HA 0.046 4.506 4.460 0.000 0.000 0.283 170 C C 2.376 177.339 174.990 -0.045 0.000 1.373 170 C CA 0.362 59.350 59.018 -0.050 0.000 1.781 170 C CB -1.829 25.895 27.740 -0.026 0.000 1.886 170 C HN 0.566 nan 8.230 nan 0.000 0.520 171 L N 0.745 121.929 121.223 -0.065 0.000 2.265 171 L HA -0.014 4.326 4.340 0.000 0.000 0.215 171 L C 2.552 179.447 176.870 0.040 0.000 1.117 171 L CA 1.297 56.120 54.840 -0.028 0.000 0.782 171 L CB -0.462 41.571 42.059 -0.043 0.000 0.914 171 L HN 0.351 nan 8.230 nan 0.000 0.441 172 I N -0.184 120.417 120.570 0.052 0.000 3.334 172 I HA -0.101 4.069 4.170 0.000 0.000 0.282 172 I C 2.145 178.327 176.117 0.108 0.000 1.313 172 I CA 0.717 62.098 61.300 0.135 0.000 1.396 172 I CB -0.459 37.628 38.000 0.144 0.000 1.054 172 I HN 0.217 nan 8.210 nan 0.000 0.495 173 G N -0.829 108.007 108.800 0.059 0.000 2.880 173 G HA2 -0.023 3.937 3.960 0.000 0.000 0.209 173 G HA3 -0.023 3.937 3.960 0.000 0.000 0.209 173 G C 0.876 175.781 174.900 0.008 0.000 1.157 173 G CA 0.670 45.828 45.100 0.096 0.000 0.779 173 G HN 0.497 nan 8.290 nan 0.000 0.539 174 C N -2.487 116.749 119.300 -0.107 0.000 3.310 174 C HA 0.439 4.899 4.460 0.000 0.000 0.174 174 C C 2.789 177.692 174.990 -0.145 0.000 2.626 174 C CA 1.652 60.564 59.018 -0.175 0.000 0.955 174 C CB -0.476 27.186 27.740 -0.129 0.000 1.308 174 C HN 0.413 nan 8.230 nan 0.000 0.688 175 G N 1.114 109.868 108.800 -0.077 0.000 2.766 175 G HA2 -0.338 3.622 3.960 0.000 0.000 0.222 175 G HA3 -0.338 3.622 3.960 0.000 0.000 0.222 175 G C 1.304 176.220 174.900 0.026 0.000 1.225 175 G CA 1.977 47.064 45.100 -0.022 0.000 0.784 175 G HN 0.716 nan 8.290 nan 0.000 0.631 176 F N 1.836 121.730 119.950 -0.093 0.000 2.146 176 F HA 0.002 4.530 4.527 0.001 0.000 0.298 176 F C 2.995 178.761 175.800 -0.057 0.000 1.096 176 F CA 1.688 59.629 58.000 -0.098 0.000 1.275 176 F CB -0.538 38.368 39.000 -0.156 0.000 1.008 176 F HN 0.169 nan 8.300 nan 0.000 0.480 177 S N -0.224 115.349 115.700 -0.211 0.000 2.359 177 S HA -0.207 4.263 4.470 0.000 0.000 0.224 177 S C 1.965 176.499 174.600 -0.110 0.000 1.035 177 S CA 1.858 59.951 58.200 -0.178 0.000 1.018 177 S CB -0.698 62.538 63.200 0.060 0.000 0.876 177 S HN 0.502 nan 8.310 nan 0.000 0.448 178 T N 1.482 115.962 114.554 -0.124 0.000 2.569 178 T HA -0.087 4.263 4.350 0.000 0.000 0.263 178 T C 2.067 176.729 174.700 -0.063 0.000 1.074 178 T CA 1.493 63.566 62.100 -0.045 0.000 1.176 178 T CB -1.158 67.683 68.868 -0.045 0.000 0.863 178 T HN 0.531 nan 8.240 nan 0.000 0.410 179 G N -0.094 108.654 108.800 -0.087 0.000 2.476 179 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 179 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 179 G C 1.439 176.228 174.900 -0.186 0.000 1.164 179 G CA 1.218 46.250 45.100 -0.114 0.000 0.768 179 G HN 0.548 nan 8.290 nan 0.000 0.560 180 Y N 1.813 121.862 120.300 -0.420 0.000 2.133 180 Y HA 0.009 4.559 4.550 0.001 0.000 0.287 180 Y C 2.833 178.553 175.900 -0.300 0.000 1.134 180 Y CA 1.749 59.559 58.100 -0.484 0.000 1.133 180 Y CB -0.663 37.173 38.460 -1.041 0.000 0.987 180 Y HN 0.115 nan 8.280 nan 0.000 0.502 181 G N -0.150 108.505 108.800 -0.242 0.000 2.422 181 G HA2 -0.268 3.693 3.960 0.000 0.000 0.218 181 G HA3 -0.268 3.693 3.960 0.000 0.000 0.218 181 G C 1.842 176.658 174.900 -0.139 0.000 1.146 181 G CA 1.011 46.002 45.100 -0.182 0.000 0.769 181 G HN 0.639 nan 8.290 nan 0.000 0.547 182 A N 1.054 123.823 122.820 -0.086 0.000 1.917 182 A HA 0.134 4.455 4.320 0.000 0.000 0.219 182 A C 2.744 180.404 177.584 0.126 0.000 1.182 182 A CA 2.660 54.726 52.037 0.049 0.000 0.633 182 A CB -0.674 18.358 19.000 0.053 0.000 0.819 182 A HN 0.837 nan 8.150 nan 0.000 0.448 183 A N -1.466 121.252 122.820 -0.169 0.000 1.943 183 A HA 0.278 4.598 4.320 0.000 0.000 0.213 183 A C 2.148 179.623 177.584 -0.181 0.000 1.181 183 A CA 1.228 53.183 52.037 -0.138 0.000 0.653 183 A CB -0.430 18.313 19.000 -0.428 0.000 0.833 183 A HN 0.331 nan 8.150 nan 0.000 0.451 184 V N -0.214 119.485 119.914 -0.358 0.000 2.446 184 V HA -0.080 4.040 4.120 0.000 0.000 0.244 184 V C 2.450 178.428 176.094 -0.193 0.000 1.039 184 V CA 1.838 63.926 62.300 -0.353 0.000 1.045 184 V CB -0.339 31.084 31.823 -0.666 0.000 0.681 184 V HN 0.349 nan 8.190 nan 0.000 0.459 185 K N -0.426 119.880 120.400 -0.157 0.000 2.159 185 K HA 0.080 4.400 4.320 0.000 0.000 0.210 185 K C 2.264 178.851 176.600 -0.021 0.000 1.026 185 K CA 1.339 57.585 56.287 -0.069 0.000 0.959 185 K CB -0.682 31.787 32.500 -0.052 0.000 0.890 185 K HN 0.356 nan 8.250 nan 0.000 0.459 186 T N 0.507 115.065 114.554 0.008 0.000 2.595 186 T HA -0.150 4.200 4.350 0.000 0.000 0.264 186 T C 1.772 176.508 174.700 0.060 0.000 1.058 186 T CA 1.992 64.120 62.100 0.047 0.000 1.166 186 T CB -0.626 68.293 68.868 0.084 0.000 0.863 186 T HN 0.478 nan 8.240 nan 0.000 0.415 187 G N 0.211 109.069 108.800 0.096 0.000 2.712 187 G HA2 -0.002 3.959 3.960 0.000 0.000 0.212 187 G HA3 -0.002 3.959 3.960 0.000 0.000 0.212 187 G C 0.370 175.269 174.900 -0.003 0.000 1.142 187 G CA 0.037 45.184 45.100 0.077 0.000 0.789 187 G HN 0.561 nan 8.290 nan 0.000 0.535 188 K N -0.317 120.059 120.400 -0.040 0.000 3.156 188 K HA -0.150 4.170 4.320 0.000 0.000 0.266 188 K C 0.062 176.549 176.600 -0.189 0.000 0.966 188 K CA -0.035 56.205 56.287 -0.079 0.000 0.719 188 K CB -1.817 30.676 32.500 -0.011 0.000 1.333 188 K HN 0.187 nan 8.250 nan 0.000 0.468 189 V N 1.407 121.112 119.914 -0.348 0.000 2.625 189 V HA -0.151 3.969 4.120 0.000 0.000 0.305 189 V C 1.164 177.106 176.094 -0.254 0.000 1.055 189 V CA 0.868 62.819 62.300 -0.583 0.000 1.209 189 V CB 0.258 31.838 31.823 -0.404 0.000 0.877 189 V HN 0.216 nan 8.190 nan 0.000 0.489 190 K N 7.288 127.601 120.400 -0.145 0.000 2.205 190 K HA 0.301 4.621 4.320 0.000 0.000 0.279 190 K C -2.230 174.388 176.600 0.029 0.000 1.027 190 K CA -1.667 54.633 56.287 0.023 0.000 0.932 190 K CB 1.027 33.610 32.500 0.139 0.000 1.032 190 K HN 0.461 nan 8.250 nan 0.000 0.466 191 P HA -0.060 nan 4.420 nan 0.000 0.261 191 P C 0.422 177.741 177.300 0.032 0.000 1.203 191 P CA 0.714 63.826 63.100 0.020 0.000 0.767 191 P CB 0.613 32.322 31.700 0.015 0.000 0.785 192 G N 2.513 111.336 108.800 0.038 0.000 2.238 192 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 192 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 192 G C 0.393 175.332 174.900 0.065 0.000 0.996 192 G CA 0.186 45.310 45.100 0.041 0.000 0.632 192 G HN 0.746 nan 8.290 nan 0.000 0.503 193 S N -0.109 115.653 115.700 0.103 0.000 2.598 193 S HA 0.531 5.001 4.470 0.000 0.000 0.256 193 S C 0.086 174.780 174.600 0.157 0.000 1.350 193 S CA 0.890 59.193 58.200 0.173 0.000 0.984 193 S CB 1.346 64.755 63.200 0.348 0.000 0.930 193 S HN 0.688 nan 8.310 nan 0.000 0.577 194 T N 1.088 115.758 114.554 0.194 0.000 2.833 194 T HA 0.512 4.862 4.350 0.000 0.000 0.297 194 T C -0.388 174.441 174.700 0.216 0.000 1.015 194 T CA -0.565 61.630 62.100 0.158 0.000 0.963 194 T CB -0.111 68.829 68.868 0.120 0.000 0.955 194 T HN 0.795 nan 8.240 nan 0.000 0.449 195 C N 2.903 122.328 119.300 0.209 0.000 2.399 195 C HA 0.932 5.392 4.460 0.000 0.000 0.348 195 C C 0.334 175.438 174.990 0.189 0.000 1.183 195 C CA -1.023 58.159 59.018 0.274 0.000 2.023 195 C CB 0.656 28.579 27.740 0.304 0.000 2.361 195 C HN 0.774 nan 8.230 nan 0.000 0.521 196 V N -0.323 119.731 119.914 0.232 0.000 2.686 196 V HA 0.802 4.923 4.120 0.000 0.000 0.306 196 V C -0.852 175.345 176.094 0.172 0.000 1.065 196 V CA -0.400 61.967 62.300 0.112 0.000 0.894 196 V CB 1.178 33.032 31.823 0.051 0.000 1.004 196 V HN 0.649 nan 8.190 nan 0.000 0.424 197 V N 4.880 124.799 119.914 0.009 0.000 2.347 197 V HA 0.485 4.605 4.120 0.000 0.000 0.280 197 V C -0.512 175.528 176.094 -0.090 0.000 1.021 197 V CA -0.166 62.164 62.300 0.050 0.000 0.847 197 V CB 1.061 32.870 31.823 -0.024 0.000 0.990 197 V HN 0.787 nan 8.190 nan 0.000 0.444 198 F N 3.718 123.721 119.950 0.088 0.000 2.377 198 F HA 0.669 5.196 4.527 0.000 0.000 0.360 198 F C 0.979 176.803 175.800 0.040 0.000 1.147 198 F CA 0.192 58.228 58.000 0.059 0.000 1.170 198 F CB 1.027 40.073 39.000 0.077 0.000 1.339 198 F HN 0.775 nan 8.300 nan 0.000 0.552 199 G N 3.791 112.645 108.800 0.090 0.000 3.400 199 G HA2 -0.090 3.870 3.960 0.000 0.000 0.679 199 G HA3 -0.090 3.870 3.960 0.000 0.000 0.679 199 G C -0.749 174.163 174.900 0.020 0.000 1.239 199 G CA -1.103 44.036 45.100 0.065 0.000 1.049 199 G HN 0.552 nan 8.290 nan 0.000 0.539 200 L N 2.807 124.038 121.223 0.014 0.000 3.034 200 L HA 0.403 4.743 4.340 0.000 0.000 0.245 200 L C 1.708 178.592 176.870 0.023 0.000 1.295 200 L CA 0.206 55.047 54.840 0.003 0.000 1.068 200 L CB 0.035 42.090 42.059 -0.007 0.000 1.426 200 L HN 0.747 nan 8.230 nan 0.000 0.531 201 G N -0.470 108.342 108.800 0.020 0.000 2.624 201 G HA2 0.240 4.200 3.960 0.000 0.000 0.217 201 G HA3 0.240 4.200 3.960 0.000 0.000 0.217 201 G C 1.070 175.976 174.900 0.010 0.000 1.506 201 G CA 0.381 45.489 45.100 0.013 0.000 1.072 201 G HN 0.271 nan 8.290 nan 0.000 0.568 202 G N -1.487 107.313 108.800 0.000 0.000 2.408 202 G HA2 -0.004 3.956 3.960 0.000 0.000 0.215 202 G HA3 -0.004 3.956 3.960 0.000 0.000 0.215 202 G C 1.595 176.506 174.900 0.019 0.000 1.156 202 G CA 1.259 46.361 45.100 0.005 0.000 0.793 202 G HN 0.377 nan 8.290 nan 0.000 0.535 203 V N 1.437 121.357 119.914 0.010 0.000 2.407 203 V HA 0.043 4.163 4.120 0.000 0.000 0.245 203 V C 3.119 179.214 176.094 0.001 0.000 1.041 203 V CA 1.648 63.954 62.300 0.010 0.000 1.040 203 V CB -0.879 30.947 31.823 0.006 0.000 0.671 203 V HN 0.390 nan 8.190 nan 0.000 0.455 204 G N 0.539 109.342 108.800 0.004 0.000 2.491 204 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 204 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 204 G C 1.577 176.461 174.900 -0.026 0.000 1.180 204 G CA 1.240 46.333 45.100 -0.011 0.000 0.774 204 G HN 0.450 nan 8.290 nan 0.000 0.562 205 L N 0.765 121.988 121.223 -0.001 0.000 2.042 205 L HA -0.138 4.202 4.340 0.000 0.000 0.210 205 L C 3.209 180.103 176.870 0.040 0.000 1.076 205 L CA 1.418 56.265 54.840 0.012 0.000 0.749 205 L CB -0.527 41.547 42.059 0.025 0.000 0.893 205 L HN 0.199 nan 8.230 nan 0.000 0.432 206 S N -0.496 115.248 115.700 0.073 0.000 2.383 206 S HA -0.143 4.327 4.470 0.000 0.000 0.229 206 S C 2.052 176.677 174.600 0.043 0.000 1.030 206 S CA 1.148 59.446 58.200 0.164 0.000 1.002 206 S CB -0.259 63.054 63.200 0.190 0.000 0.829 206 S HN 0.178 nan 8.310 nan 0.000 0.467 207 V N 2.241 122.102 119.914 -0.088 0.000 2.295 207 V HA -0.160 3.960 4.120 0.000 0.000 0.246 207 V C 2.082 178.046 176.094 -0.217 0.000 1.049 207 V CA 1.472 63.610 62.300 -0.269 0.000 1.024 207 V CB -0.623 30.939 31.823 -0.436 0.000 0.648 207 V HN 0.473 nan 8.190 nan 0.000 0.447 208 I N -0.713 119.786 120.570 -0.118 0.000 2.208 208 I HA -0.356 3.814 4.170 0.000 0.000 0.245 208 I C 2.509 178.624 176.117 -0.003 0.000 1.097 208 I CA 1.983 63.244 61.300 -0.065 0.000 1.363 208 I CB -0.355 37.623 38.000 -0.037 0.000 1.051 208 I HN 0.305 nan 8.210 nan 0.000 0.413 209 M N 0.313 119.951 119.600 0.064 0.000 2.159 209 M HA -0.134 4.347 4.480 0.000 0.000 0.263 209 M C 2.315 178.730 176.300 0.192 0.000 1.063 209 M CA 2.011 57.405 55.300 0.156 0.000 1.110 209 M CB -0.748 32.004 32.600 0.255 0.000 1.374 209 M HN 0.358 nan 8.290 nan 0.000 0.411 210 G N -0.423 108.445 108.800 0.113 0.000 2.433 210 G HA2 -0.204 3.757 3.960 0.000 0.000 0.216 210 G HA3 -0.204 3.757 3.960 0.000 0.000 0.216 210 G C 1.498 176.332 174.900 -0.111 0.000 1.186 210 G CA 1.058 46.120 45.100 -0.062 0.000 0.779 210 G HN 0.481 nan 8.290 nan 0.000 0.543 211 C N 0.267 119.486 119.300 -0.135 0.000 2.398 211 C HA -0.016 4.444 4.460 0.000 0.000 0.276 211 C C 2.757 177.732 174.990 -0.025 0.000 1.222 211 C CA 1.259 60.220 59.018 -0.094 0.000 1.746 211 C CB -0.715 26.980 27.740 -0.075 0.000 2.039 211 C HN 0.518 nan 8.230 nan 0.000 0.470 212 K N 1.062 121.468 120.400 0.010 0.000 2.103 212 K HA -0.143 4.177 4.320 0.000 0.000 0.207 212 K C 2.296 178.935 176.600 0.064 0.000 1.048 212 K CA 1.624 57.937 56.287 0.042 0.000 0.930 212 K CB -0.398 32.138 32.500 0.059 0.000 0.716 212 K HN 0.385 nan 8.250 nan 0.000 0.444 213 S N -0.763 114.996 115.700 0.097 0.000 2.402 213 S HA -0.028 4.442 4.470 0.000 0.000 0.229 213 S C 1.832 176.471 174.600 0.064 0.000 1.021 213 S CA 1.017 59.298 58.200 0.135 0.000 0.974 213 S CB -0.285 63.082 63.200 0.278 0.000 0.800 213 S HN 0.450 nan 8.310 nan 0.000 0.484 214 A N 0.005 122.828 122.820 0.005 0.000 2.066 214 A HA 0.381 4.701 4.320 0.000 0.000 0.218 214 A C 1.714 179.295 177.584 -0.005 0.000 1.157 214 A CA 1.259 53.279 52.037 -0.027 0.000 0.670 214 A CB -0.975 17.973 19.000 -0.087 0.000 0.804 214 A HN 1.369 nan 8.150 nan 0.000 0.453 215 G N -2.332 106.475 108.800 0.011 0.000 2.131 215 G HA2 0.180 4.140 3.960 0.000 0.000 0.201 215 G HA3 0.180 4.140 3.960 0.000 0.000 0.201 215 G C 0.272 175.185 174.900 0.022 0.000 1.000 215 G CA 0.107 45.219 45.100 0.020 0.000 0.680 215 G HN 1.546 nan 8.290 nan 0.000 0.514 216 A N 0.541 123.372 122.820 0.019 0.000 2.505 216 A HA 0.640 4.960 4.320 0.000 0.000 0.271 216 A C 1.614 179.223 177.584 0.041 0.000 1.112 216 A CA 1.217 53.277 52.037 0.038 0.000 0.781 216 A CB 0.211 19.235 19.000 0.039 0.000 1.059 216 A HN 1.011 nan 8.150 nan 0.000 0.508 217 S N 1.417 117.145 115.700 0.046 0.000 2.442 217 S HA -0.057 4.413 4.470 0.000 0.000 0.236 217 S C 1.068 175.692 174.600 0.040 0.000 1.007 217 S CA 1.386 59.610 58.200 0.039 0.000 0.965 217 S CB -0.111 63.111 63.200 0.038 0.000 0.773 217 S HN 0.779 nan 8.310 nan 0.000 0.504 218 R N 0.259 120.789 120.500 0.050 0.000 2.510 218 R HA 0.494 4.834 4.340 0.000 0.000 0.287 218 R C -2.079 174.251 176.300 0.049 0.000 1.084 218 R CA -0.338 55.788 56.100 0.043 0.000 0.934 218 R CB 0.787 31.115 30.300 0.045 0.000 1.201 218 R HN 0.123 nan 8.270 nan 0.000 0.431 219 I N 6.390 126.977 120.570 0.027 0.000 2.418 219 I HA 0.399 4.570 4.170 0.000 0.000 0.287 219 I C -0.311 175.796 176.117 -0.017 0.000 1.008 219 I CA -0.827 60.484 61.300 0.019 0.000 1.104 219 I CB 2.061 40.064 38.000 0.005 0.000 1.264 219 I HN 0.476 nan 8.210 nan 0.000 0.438 220 I N 5.162 125.714 120.570 -0.030 0.000 2.362 220 I HA 0.406 4.577 4.170 0.000 0.000 0.289 220 I C 0.599 176.620 176.117 -0.161 0.000 0.994 220 I CA -0.480 60.766 61.300 -0.090 0.000 1.158 220 I CB 1.823 39.776 38.000 -0.078 0.000 1.315 220 I HN 0.622 nan 8.210 nan 0.000 0.451 221 G N 7.483 116.142 108.800 -0.235 0.000 2.325 221 G HA2 0.645 4.605 3.960 0.000 0.000 0.298 221 G HA3 0.645 4.605 3.960 0.000 0.000 0.298 221 G C -0.550 174.080 174.900 -0.450 0.000 1.134 221 G CA -0.369 44.543 45.100 -0.314 0.000 0.876 221 G HN 0.497 nan 8.290 nan 0.000 0.452 222 I N 2.391 122.705 120.570 -0.426 0.000 2.406 222 I HA 0.388 4.558 4.170 0.000 0.000 0.290 222 I C -1.133 174.843 176.117 -0.235 0.000 0.999 222 I CA -0.550 60.501 61.300 -0.415 0.000 1.124 222 I CB 2.149 39.754 38.000 -0.659 0.000 1.289 222 I HN 0.360 nan 8.210 nan 0.000 0.441 223 D N 4.959 125.316 120.400 -0.072 0.000 2.717 223 D HA 0.229 4.869 4.640 0.000 0.000 0.223 223 D C -0.146 176.326 176.300 0.287 0.000 1.240 223 D CA -0.511 53.565 54.000 0.126 0.000 0.801 223 D CB 2.183 43.083 40.800 0.167 0.000 1.556 223 D HN 0.305 nan 8.370 nan 0.000 0.462 224 L N 1.175 122.518 121.223 0.201 0.000 2.558 224 L HA 0.417 4.757 4.340 0.000 0.000 0.225 224 L C 0.603 177.541 176.870 0.114 0.000 1.128 224 L CA 0.110 55.048 54.840 0.163 0.000 0.868 224 L CB -0.903 41.232 42.059 0.126 0.000 1.006 224 L HN 0.170 nan 8.230 nan 0.000 0.454 225 N N 1.223 120.006 118.700 0.139 0.000 2.678 225 N HA 0.143 4.883 4.740 0.000 0.000 0.231 225 N C 0.491 175.996 175.510 -0.008 0.000 1.038 225 N CA -0.049 53.035 53.050 0.057 0.000 0.932 225 N CB 0.725 39.255 38.487 0.072 0.000 1.176 225 N HN 0.209 nan 8.380 nan 0.000 0.511 226 K N 0.959 121.180 120.400 -0.298 0.000 2.281 226 K HA -0.112 4.208 4.320 0.000 0.000 0.203 226 K C 0.233 176.505 176.600 -0.547 0.000 1.046 226 K CA 1.109 56.848 56.287 -0.913 0.000 0.938 226 K CB 0.311 32.371 32.500 -0.734 0.000 0.737 226 K HN 0.477 nan 8.250 nan 0.000 0.458 227 D N 0.593 120.881 120.400 -0.187 0.000 2.348 227 D HA -0.088 4.552 4.640 0.000 0.000 0.216 227 D C 1.389 177.716 176.300 0.045 0.000 0.970 227 D CA 0.947 54.908 54.000 -0.065 0.000 0.889 227 D CB 0.170 40.951 40.800 -0.033 0.000 0.912 227 D HN 0.053 nan 8.370 nan 0.000 0.524 228 K N -0.402 120.085 120.400 0.145 0.000 2.305 228 K HA 0.046 4.367 4.320 0.000 0.000 0.199 228 K C 1.495 178.274 176.600 0.299 0.000 1.047 228 K CA 0.059 56.469 56.287 0.205 0.000 0.976 228 K CB -0.055 32.566 32.500 0.200 0.000 0.765 228 K HN -0.068 nan 8.250 nan 0.000 0.474 229 F N 1.899 121.850 119.950 0.001 0.000 2.087 229 F HA -0.265 4.262 4.527 0.001 0.000 0.299 229 F C 2.218 178.019 175.800 0.002 0.000 1.100 229 F CA 1.425 59.424 58.000 -0.001 0.000 1.226 229 F CB -1.006 37.993 39.000 -0.002 0.000 0.983 229 F HN 0.247 nan 8.300 nan 0.000 0.479 230 E N 0.513 120.840 120.200 0.211 0.000 2.070 230 E HA -0.254 4.096 4.350 0.000 0.000 0.197 230 E C 2.254 178.902 176.600 0.079 0.000 1.004 230 E CA 1.497 57.962 56.400 0.110 0.000 0.805 230 E CB -0.012 29.730 29.700 0.071 0.000 0.744 230 E HN 0.257 nan 8.360 nan 0.000 0.451 231 K N -0.017 120.431 120.400 0.080 0.000 2.025 231 K HA -0.090 4.231 4.320 0.000 0.000 0.207 231 K C 2.155 178.781 176.600 0.043 0.000 1.049 231 K CA 0.924 57.244 56.287 0.055 0.000 0.933 231 K CB -0.430 32.103 32.500 0.055 0.000 0.714 231 K HN 0.177 nan 8.250 nan 0.000 0.438 232 A N 1.448 124.295 122.820 0.044 0.000 1.873 232 A HA -0.252 4.068 4.320 0.000 0.000 0.218 232 A C 2.263 179.849 177.584 0.003 0.000 1.193 232 A CA 2.234 54.272 52.037 0.002 0.000 0.629 232 A CB -0.548 18.419 19.000 -0.055 0.000 0.826 232 A HN 0.281 nan 8.150 nan 0.000 0.447 233 M N -0.148 119.463 119.600 0.018 0.000 2.149 233 M HA -0.117 4.363 4.480 0.000 0.000 0.261 233 M C 2.143 178.456 176.300 0.021 0.000 1.064 233 M CA 1.770 57.081 55.300 0.019 0.000 1.102 233 M CB -0.425 32.197 32.600 0.038 0.000 1.369 233 M HN 0.431 nan 8.290 nan 0.000 0.408 234 A N -1.299 121.537 122.820 0.026 0.000 1.930 234 A HA -0.084 4.236 4.320 0.000 0.000 0.217 234 A C 2.122 179.720 177.584 0.023 0.000 1.175 234 A CA 1.798 53.849 52.037 0.024 0.000 0.627 234 A CB -1.072 17.942 19.000 0.024 0.000 0.815 234 A HN 0.359 nan 8.150 nan 0.000 0.443 235 V N -1.318 118.611 119.914 0.024 0.000 2.427 235 V HA 0.102 4.222 4.120 0.000 0.000 0.248 235 V C 1.994 178.107 176.094 0.032 0.000 1.051 235 V CA 1.937 64.255 62.300 0.029 0.000 1.048 235 V CB -0.402 31.437 31.823 0.027 0.000 0.666 235 V HN 0.899 nan 8.190 nan 0.000 0.456 236 G N -1.771 107.041 108.800 0.020 0.000 4.106 236 G HA2 0.171 4.131 3.960 0.000 0.000 0.220 236 G HA3 0.171 4.131 3.960 0.000 0.000 0.220 236 G C 0.252 175.154 174.900 0.005 0.000 0.853 236 G CA 0.004 45.115 45.100 0.019 0.000 0.920 236 G HN 0.709 nan 8.290 nan 0.000 0.715 237 A N 0.728 123.542 122.820 -0.010 0.000 2.511 237 A HA 0.568 4.888 4.320 0.000 0.000 0.242 237 A C 1.486 179.059 177.584 -0.017 0.000 1.069 237 A CA 1.448 53.467 52.037 -0.030 0.000 0.763 237 A CB 0.363 19.323 19.000 -0.066 0.000 1.001 237 A HN 0.352 nan 8.150 nan 0.000 0.498 238 T N 1.231 115.775 114.554 -0.017 0.000 2.942 238 T HA 0.085 4.435 4.350 0.000 0.000 0.265 238 T C 0.460 175.155 174.700 -0.009 0.000 1.062 238 T CA 1.574 63.671 62.100 -0.004 0.000 1.139 238 T CB -0.243 68.628 68.868 0.004 0.000 0.883 238 T HN 0.925 nan 8.240 nan 0.000 0.468 239 E N -1.300 118.881 120.200 -0.032 0.000 2.389 239 E HA 0.472 4.822 4.350 0.000 0.000 0.281 239 E C -1.901 174.635 176.600 -0.106 0.000 1.072 239 E CA -0.996 55.384 56.400 -0.034 0.000 0.845 239 E CB 0.596 30.289 29.700 -0.012 0.000 1.239 239 E HN 0.036 nan 8.360 nan 0.000 0.434 240 C N 1.382 120.603 119.300 -0.131 0.000 2.779 240 C HA 0.796 5.256 4.460 0.000 0.000 0.314 240 C C -0.713 174.162 174.990 -0.192 0.000 1.231 240 C CA -0.468 58.319 59.018 -0.385 0.000 1.652 240 C CB 0.951 28.120 27.740 -0.951 0.000 2.198 240 C HN 0.600 nan 8.230 nan 0.000 0.483 241 I N 1.126 121.542 120.570 -0.255 0.000 3.095 241 I HA 0.573 4.743 4.170 0.000 0.000 0.310 241 I C -0.271 175.941 176.117 0.159 0.000 1.196 241 I CA -0.190 61.144 61.300 0.057 0.000 0.985 241 I CB 1.724 39.718 38.000 -0.010 0.000 1.250 241 I HN 0.680 nan 8.210 nan 0.000 0.446 242 S N 3.057 118.913 115.700 0.260 0.000 2.500 242 S HA 0.577 5.048 4.470 0.000 0.000 0.301 242 S C -2.249 172.433 174.600 0.136 0.000 1.092 242 S CA -1.380 56.969 58.200 0.248 0.000 1.030 242 S CB 2.014 65.351 63.200 0.228 0.000 1.031 242 S HN 0.342 nan 8.310 nan 0.000 0.483 243 P HA -0.049 nan 4.420 nan 0.000 0.219 243 P C 0.931 178.290 177.300 0.099 0.000 1.146 243 P CA 0.922 64.095 63.100 0.122 0.000 0.808 243 P CB 0.195 31.987 31.700 0.154 0.000 0.779 244 K N -0.785 119.671 120.400 0.092 0.000 2.296 244 K HA -0.028 4.292 4.320 0.000 0.000 0.200 244 K C 1.305 177.940 176.600 0.058 0.000 1.048 244 K CA 0.773 57.102 56.287 0.070 0.000 0.966 244 K CB -0.990 31.546 32.500 0.060 0.000 0.754 244 K HN 0.133 nan 8.250 nan 0.000 0.466 245 D N 0.655 121.094 120.400 0.065 0.000 2.315 245 D HA -0.088 4.552 4.640 0.000 0.000 0.211 245 D C 0.509 176.836 176.300 0.046 0.000 0.977 245 D CA 0.815 54.848 54.000 0.055 0.000 0.894 245 D CB 0.218 41.059 40.800 0.069 0.000 0.910 245 D HN 0.012 nan 8.370 nan 0.000 0.490 246 S N -2.415 113.314 115.700 0.048 0.000 2.579 246 S HA 0.319 4.789 4.470 0.000 0.000 0.272 246 S C 0.922 175.547 174.600 0.041 0.000 1.141 246 S CA -0.260 57.965 58.200 0.041 0.000 0.843 246 S CB 1.602 64.826 63.200 0.040 0.000 1.122 246 S HN 0.062 nan 8.310 nan 0.000 0.468 247 T N -0.040 114.535 114.554 0.034 0.000 3.035 247 T HA 0.253 4.603 4.350 0.000 0.000 0.259 247 T C 0.666 175.385 174.700 0.032 0.000 1.078 247 T CA 0.369 62.488 62.100 0.032 0.000 1.132 247 T CB -0.291 68.592 68.868 0.025 0.000 0.900 247 T HN 0.468 nan 8.240 nan 0.000 0.480 248 K N 3.098 123.516 120.400 0.031 0.000 2.378 248 K HA 0.264 4.584 4.320 0.000 0.000 0.288 248 K C -2.566 174.056 176.600 0.037 0.000 1.057 248 K CA -2.158 54.146 56.287 0.028 0.000 0.971 248 K CB 0.146 32.661 32.500 0.024 0.000 0.975 248 K HN 0.069 nan 8.250 nan 0.000 0.475 249 P HA -0.213 nan 4.420 nan 0.000 0.265 249 P C 0.602 177.937 177.300 0.059 0.000 1.151 249 P CA 0.155 63.282 63.100 0.045 0.000 0.755 249 P CB 0.334 32.053 31.700 0.030 0.000 0.756 250 I N 3.551 124.174 120.570 0.088 0.000 2.194 250 I HA -0.320 3.851 4.170 0.000 0.000 0.246 250 I C 1.771 177.953 176.117 0.108 0.000 1.093 250 I CA 1.993 63.366 61.300 0.120 0.000 1.355 250 I CB -0.716 37.413 38.000 0.215 0.000 1.046 250 I HN 0.299 nan 8.210 nan 0.000 0.413 251 S N 0.568 116.319 115.700 0.085 0.000 2.383 251 S HA -0.216 4.254 4.470 0.000 0.000 0.229 251 S C 1.753 176.369 174.600 0.027 0.000 1.030 251 S CA 1.682 59.913 58.200 0.052 0.000 1.002 251 S CB -0.608 62.597 63.200 0.007 0.000 0.829 251 S HN 0.640 nan 8.310 nan 0.000 0.467 252 E N 0.959 121.172 120.200 0.023 0.000 2.112 252 E HA -0.034 4.317 4.350 0.000 0.000 0.190 252 E C 2.167 178.780 176.600 0.021 0.000 0.979 252 E CA 0.892 57.299 56.400 0.012 0.000 0.814 252 E CB -0.408 29.298 29.700 0.009 0.000 0.762 252 E HN 0.363 nan 8.360 nan 0.000 0.460 253 V N 2.274 122.208 119.914 0.034 0.000 2.261 253 V HA -0.257 3.864 4.120 0.000 0.000 0.246 253 V C 2.487 178.600 176.094 0.032 0.000 1.047 253 V CA 1.553 63.874 62.300 0.035 0.000 1.015 253 V CB -0.607 31.242 31.823 0.043 0.000 0.642 253 V HN 0.222 nan 8.190 nan 0.000 0.446 254 L N 0.019 121.267 121.223 0.041 0.000 2.131 254 L HA -0.178 4.163 4.340 0.000 0.000 0.210 254 L C 2.729 179.619 176.870 0.034 0.000 1.092 254 L CA 1.713 56.576 54.840 0.038 0.000 0.759 254 L CB -0.628 41.466 42.059 0.058 0.000 0.903 254 L HN 0.406 nan 8.230 nan 0.000 0.435 255 S N -0.030 115.685 115.700 0.025 0.000 2.348 255 S HA -0.223 4.247 4.470 0.000 0.000 0.221 255 S C 1.858 176.471 174.600 0.021 0.000 1.033 255 S CA 1.565 59.774 58.200 0.014 0.000 1.010 255 S CB -0.064 63.131 63.200 -0.009 0.000 0.891 255 S HN 0.425 nan 8.310 nan 0.000 0.442 256 E N 0.079 120.290 120.200 0.018 0.000 2.153 256 E HA -0.138 4.213 4.350 0.000 0.000 0.194 256 E C 2.098 178.713 176.600 0.024 0.000 0.988 256 E CA 1.217 57.629 56.400 0.020 0.000 0.811 256 E CB -0.151 29.560 29.700 0.018 0.000 0.746 256 E HN 0.529 nan 8.360 nan 0.000 0.466 257 M N -0.036 119.579 119.600 0.026 0.000 2.099 257 M HA -0.134 4.346 4.480 0.000 0.000 0.262 257 M C 2.233 178.552 176.300 0.032 0.000 1.067 257 M CA 1.866 57.182 55.300 0.027 0.000 1.124 257 M CB 0.092 32.705 32.600 0.023 0.000 1.353 257 M HN 0.144 nan 8.290 nan 0.000 0.410 258 T N -3.537 111.041 114.554 0.040 0.000 3.086 258 T HA 0.319 4.669 4.350 0.000 0.000 0.250 258 T C 1.050 175.785 174.700 0.059 0.000 1.074 258 T CA 0.379 62.510 62.100 0.052 0.000 0.988 258 T CB 0.052 68.960 68.868 0.065 0.000 0.988 258 T HN 0.621 nan 8.240 nan 0.000 0.530 259 G N 2.545 111.375 108.800 0.050 0.000 2.289 259 G HA2 -0.290 3.671 3.960 0.000 0.000 0.280 259 G HA3 -0.290 3.671 3.960 0.000 0.000 0.280 259 G C 0.150 175.096 174.900 0.077 0.000 1.089 259 G CA 0.030 45.162 45.100 0.054 0.000 0.939 259 G HN 0.723 nan 8.290 nan 0.000 0.499 260 N N -0.497 118.243 118.700 0.067 0.000 2.705 260 N HA -0.193 4.547 4.740 0.000 0.000 0.255 260 N C 0.497 176.142 175.510 0.225 0.000 1.008 260 N CA 1.427 54.527 53.050 0.083 0.000 0.742 260 N CB -1.020 37.485 38.487 0.030 0.000 0.906 260 N HN 0.920 nan 8.380 nan 0.000 0.541 261 N N -0.511 118.301 118.700 0.187 0.000 2.305 261 N HA 0.014 4.754 4.740 0.000 0.000 0.248 261 N C -0.191 175.432 175.510 0.189 0.000 1.290 261 N CA -0.163 53.024 53.050 0.229 0.000 0.873 261 N CB 0.568 39.152 38.487 0.162 0.000 1.261 261 N HN 0.080 nan 8.380 nan 0.000 0.504 262 V N 1.336 121.337 119.914 0.145 0.000 2.400 262 V HA 0.257 4.377 4.120 0.000 0.000 0.263 262 V C 1.281 177.434 176.094 0.097 0.000 1.026 262 V CA 0.660 63.029 62.300 0.115 0.000 1.077 262 V CB 0.315 32.188 31.823 0.084 0.000 1.054 262 V HN 0.309 nan 8.190 nan 0.000 0.477 263 G N 5.994 114.853 108.800 0.099 0.000 2.603 263 G HA2 0.062 4.022 3.960 0.000 0.000 0.214 263 G HA3 0.062 4.022 3.960 0.000 0.000 0.214 263 G C 0.044 174.667 174.900 -0.461 0.000 1.140 263 G CA 0.193 45.241 45.100 -0.086 0.000 0.800 263 G HN 0.638 nan 8.290 nan 0.000 0.533 264 Y N -0.789 119.558 120.300 0.078 0.000 2.492 264 Y HA 0.609 5.160 4.550 0.001 0.000 0.346 264 Y C -0.344 175.558 175.900 0.003 0.000 0.997 264 Y CA -0.809 57.288 58.100 -0.005 0.000 1.025 264 Y CB 2.396 40.879 38.460 0.038 0.000 1.263 264 Y HN -0.172 nan 8.280 nan 0.000 0.454 265 T N 3.341 117.892 114.554 -0.004 0.000 2.952 265 T HA 0.619 4.970 4.350 0.000 0.000 0.305 265 T C -1.615 173.020 174.700 -0.109 0.000 1.064 265 T CA -0.769 61.387 62.100 0.094 0.000 1.008 265 T CB 0.699 69.639 68.868 0.120 0.000 1.078 265 T HN 0.287 nan 8.240 nan 0.000 0.459 266 F N 1.774 121.870 119.950 0.242 0.000 2.518 266 F HA 0.418 4.945 4.527 0.001 0.000 0.323 266 F C 0.400 176.341 175.800 0.236 0.000 1.129 266 F CA -0.936 57.181 58.000 0.196 0.000 0.920 266 F CB 1.657 40.739 39.000 0.136 0.000 1.160 266 F HN 0.324 nan 8.300 nan 0.000 0.440 267 E N 3.444 123.844 120.200 0.333 0.000 2.081 267 E HA 0.354 4.704 4.350 0.000 0.000 0.281 267 E C -0.865 175.869 176.600 0.224 0.000 0.986 267 E CA -0.138 56.412 56.400 0.249 0.000 0.796 267 E CB 1.453 31.228 29.700 0.125 0.000 1.085 267 E HN 0.497 nan 8.360 nan 0.000 0.398 268 V N 6.802 126.845 119.914 0.216 0.000 2.759 268 V HA 0.250 4.370 4.120 0.000 0.000 0.342 268 V C 0.812 176.967 176.094 0.102 0.000 1.228 268 V CA -0.054 62.332 62.300 0.143 0.000 1.302 268 V CB -0.466 31.424 31.823 0.112 0.000 1.496 268 V HN 0.634 nan 8.190 nan 0.000 0.628 269 I N 0.390 121.012 120.570 0.087 0.000 3.878 269 I HA 0.506 4.676 4.170 0.000 0.000 0.273 269 I C 1.707 177.841 176.117 0.029 0.000 1.165 269 I CA 0.756 62.064 61.300 0.014 0.000 1.360 269 I CB 0.776 38.736 38.000 -0.066 0.000 1.539 269 I HN 0.457 nan 8.210 nan 0.000 0.447 270 G N 1.158 109.996 108.800 0.063 0.000 2.148 270 G HA2 -0.142 3.819 3.960 0.000 0.000 0.157 270 G HA3 -0.142 3.819 3.960 0.000 0.000 0.157 270 G C -0.300 174.734 174.900 0.223 0.000 1.012 270 G CA -0.573 44.600 45.100 0.121 0.000 0.677 270 G HN 0.286 nan 8.290 nan 0.000 0.506 271 H N 0.002 119.106 119.070 0.056 0.000 2.458 271 H HA 0.581 5.137 4.556 0.000 0.000 0.330 271 H C 1.787 177.130 175.328 0.025 0.000 1.111 271 H CA -0.725 55.348 56.048 0.041 0.000 1.245 271 H CB 1.389 31.185 29.762 0.056 0.000 1.456 271 H HN 0.038 nan 8.280 nan 0.000 0.488 272 L N 1.330 122.616 121.223 0.106 0.000 1.989 272 L HA -0.190 4.151 4.340 0.000 0.000 0.211 272 L C 2.368 179.282 176.870 0.072 0.000 1.071 272 L CA 1.410 56.290 54.840 0.066 0.000 0.749 272 L CB -0.192 41.886 42.059 0.032 0.000 0.890 272 L HN 0.681 nan 8.230 nan 0.000 0.431 273 E N 0.169 120.408 120.200 0.065 0.000 2.097 273 E HA -0.256 4.095 4.350 0.000 0.000 0.196 273 E C 1.875 178.494 176.600 0.032 0.000 1.000 273 E CA 2.179 58.610 56.400 0.052 0.000 0.804 273 E CB -1.108 28.621 29.700 0.050 0.000 0.740 273 E HN 0.603 nan 8.360 nan 0.000 0.454 274 T N -1.005 113.588 114.554 0.065 0.000 2.995 274 T HA 0.027 4.377 4.350 0.000 0.000 0.269 274 T C 2.070 176.675 174.700 -0.159 0.000 1.091 274 T CA 0.977 63.042 62.100 -0.057 0.000 1.128 274 T CB -0.257 68.628 68.868 0.028 0.000 0.891 274 T HN 0.077 nan 8.240 nan 0.000 0.492 275 M N 0.476 120.067 119.600 -0.015 0.000 2.156 275 M HA 0.067 4.547 4.480 0.000 0.000 0.264 275 M C 2.061 178.367 176.300 0.011 0.000 1.067 275 M CA 1.184 56.515 55.300 0.053 0.000 1.131 275 M CB -0.449 32.245 32.600 0.158 0.000 1.368 275 M HN 0.163 nan 8.290 nan 0.000 0.416 276 I N 0.812 121.376 120.570 -0.011 0.000 2.113 276 I HA -0.285 3.885 4.170 0.000 0.000 0.238 276 I C 1.928 177.941 176.117 -0.174 0.000 1.070 276 I CA 1.707 62.962 61.300 -0.076 0.000 1.332 276 I CB -1.557 36.438 38.000 -0.008 0.000 1.044 276 I HN 0.314 nan 8.210 nan 0.000 0.402 277 D N 1.083 121.369 120.400 -0.191 0.000 2.190 277 D HA -0.159 4.481 4.640 0.000 0.000 0.200 277 D C 2.155 178.193 176.300 -0.436 0.000 0.992 277 D CA 1.604 55.448 54.000 -0.259 0.000 0.854 277 D CB 0.096 40.753 40.800 -0.239 0.000 0.936 277 D HN 0.376 nan 8.370 nan 0.000 0.462 278 A N 0.487 122.956 122.820 -0.584 0.000 1.970 278 A HA -0.063 4.258 4.320 0.000 0.000 0.216 278 A C 2.120 179.554 177.584 -0.249 0.000 1.170 278 A CA 0.510 52.245 52.037 -0.503 0.000 0.645 278 A CB -0.384 18.381 19.000 -0.392 0.000 0.816 278 A HN 0.196 nan 8.150 nan 0.000 0.447 279 L N -0.106 120.918 121.223 -0.332 0.000 2.005 279 L HA 0.035 4.375 4.340 0.000 0.000 0.207 279 L C 2.657 179.333 176.870 -0.323 0.000 1.072 279 L CA 2.236 56.779 54.840 -0.494 0.000 0.744 279 L CB -0.871 40.641 42.059 -0.912 0.000 0.895 279 L HN 0.299 nan 8.230 nan 0.000 0.433 280 A N -1.436 121.233 122.820 -0.251 0.000 1.940 280 A HA -0.252 4.068 4.320 0.000 0.000 0.219 280 A C 2.523 180.038 177.584 -0.116 0.000 1.176 280 A CA 1.953 53.892 52.037 -0.164 0.000 0.631 280 A CB -1.200 17.731 19.000 -0.115 0.000 0.814 280 A HN 0.561 nan 8.150 nan 0.000 0.446 281 S N -0.913 114.741 115.700 -0.076 0.000 2.442 281 S HA -0.105 4.366 4.470 0.000 0.000 0.236 281 S C 1.105 175.708 174.600 0.004 0.000 1.007 281 S CA 0.889 59.103 58.200 0.024 0.000 0.965 281 S CB -1.299 62.015 63.200 0.190 0.000 0.773 281 S HN 0.886 nan 8.310 nan 0.000 0.504 282 C N 1.078 120.343 119.300 -0.060 0.000 2.362 282 C HA 0.537 4.998 4.460 0.000 0.000 0.363 282 C C 0.656 175.571 174.990 -0.124 0.000 1.220 282 C CA -1.431 57.546 59.018 -0.068 0.000 2.379 282 C CB -0.108 27.573 27.740 -0.099 0.000 2.351 282 C HN 0.532 nan 8.230 nan 0.000 0.582 283 H N 2.826 121.741 119.070 -0.258 0.000 3.107 283 H HA -0.009 4.547 4.556 0.000 0.000 0.301 283 H C 1.410 176.508 175.328 -0.383 0.000 0.981 283 H CA 1.300 57.097 56.048 -0.418 0.000 1.443 283 H CB 0.739 29.980 29.762 -0.868 0.000 1.479 283 H HN 0.960 nan 8.280 nan 0.000 0.564 284 M N 2.802 122.111 119.600 -0.485 0.000 2.521 284 M HA -0.175 4.305 4.480 0.000 0.000 0.260 284 M C 0.928 177.121 176.300 -0.178 0.000 1.068 284 M CA 1.858 56.980 55.300 -0.297 0.000 1.060 284 M CB -0.068 32.353 32.600 -0.298 0.000 1.398 284 M HN 0.529 nan 8.290 nan 0.000 0.473 285 N N -0.058 118.595 118.700 -0.078 0.000 2.557 285 N HA -0.018 4.722 4.740 0.000 0.000 0.217 285 N C 0.858 176.387 175.510 0.032 0.000 1.062 285 N CA 0.475 53.529 53.050 0.007 0.000 0.863 285 N CB 0.405 38.950 38.487 0.098 0.000 1.390 285 N HN 0.614 nan 8.380 nan 0.000 0.445 286 Y N -0.470 119.881 120.300 0.086 0.000 2.588 286 Y HA 0.589 5.139 4.550 0.000 0.000 0.247 286 Y C 0.489 176.297 175.900 -0.153 0.000 1.157 286 Y CA -1.070 56.973 58.100 -0.094 0.000 1.215 286 Y CB -0.473 37.868 38.460 -0.198 0.000 1.245 286 Y HN -0.160 nan 8.280 nan 0.000 0.534 287 G N 0.920 109.645 108.800 -0.124 0.000 2.415 287 G HA2 0.458 4.419 3.960 0.000 0.000 0.269 287 G HA3 0.458 4.419 3.960 0.000 0.000 0.269 287 G C -0.620 174.183 174.900 -0.160 0.000 1.209 287 G CA -0.241 44.764 45.100 -0.159 0.000 0.835 287 G HN 0.196 nan 8.290 nan 0.000 0.534 288 T N 0.189 114.607 114.554 -0.227 0.000 2.855 288 T HA 0.547 4.897 4.350 0.000 0.000 0.281 288 T C -0.107 174.533 174.700 -0.100 0.000 1.007 288 T CA -0.337 61.697 62.100 -0.109 0.000 1.009 288 T CB 1.666 70.521 68.868 -0.021 0.000 0.983 288 T HN 0.453 nan 8.240 nan 0.000 0.455 289 S N 2.367 118.041 115.700 -0.043 0.000 2.745 289 S HA 0.473 4.944 4.470 0.000 0.000 0.283 289 S C -0.532 174.125 174.600 0.096 0.000 1.170 289 S CA -0.619 57.561 58.200 -0.033 0.000 1.119 289 S CB 0.120 63.260 63.200 -0.100 0.000 1.035 289 S HN 0.483 nan 8.310 nan 0.000 0.483 290 V N 5.137 124.979 119.914 -0.121 0.000 2.461 290 V HA 0.386 4.506 4.120 0.000 0.000 0.275 290 V C 0.145 176.301 176.094 0.104 0.000 1.047 290 V CA -0.573 61.712 62.300 -0.026 0.000 0.955 290 V CB 1.471 33.228 31.823 -0.110 0.000 0.988 290 V HN 0.620 nan 8.190 nan 0.000 0.471 291 V N 6.059 126.032 119.914 0.099 0.000 2.333 291 V HA 0.200 4.320 4.120 0.000 0.000 0.274 291 V C 0.655 176.804 176.094 0.091 0.000 1.028 291 V CA 0.010 62.365 62.300 0.092 0.000 0.851 291 V CB 1.396 33.209 31.823 -0.017 0.000 1.000 291 V HN 0.749 nan 8.190 nan 0.000 0.456 292 V N 3.874 123.871 119.914 0.138 0.000 3.263 292 V HA 0.246 4.366 4.120 0.000 0.000 0.248 292 V C 1.509 177.658 176.094 0.092 0.000 1.145 292 V CA 0.835 63.208 62.300 0.122 0.000 1.107 292 V CB 0.071 31.984 31.823 0.150 0.000 0.797 292 V HN 0.844 nan 8.190 nan 0.000 0.467 293 G N 0.516 109.374 108.800 0.096 0.000 2.483 293 G HA2 0.376 4.336 3.960 0.000 0.000 0.248 293 G HA3 0.376 4.336 3.960 0.000 0.000 0.248 293 G C -0.447 174.493 174.900 0.066 0.000 1.248 293 G CA -0.066 45.090 45.100 0.093 0.000 0.838 293 G HN 0.072 nan 8.290 nan 0.000 0.566 294 V N 5.038 124.999 119.914 0.079 0.000 2.455 294 V HA 0.201 4.321 4.120 0.000 0.000 0.273 294 V C -1.380 174.698 176.094 -0.025 0.000 1.045 294 V CA -1.150 61.165 62.300 0.024 0.000 0.976 294 V CB 1.226 33.073 31.823 0.040 0.000 0.993 294 V HN 0.678 nan 8.190 nan 0.000 0.475 295 P HA 0.226 nan 4.420 nan 0.000 0.271 295 P C -2.561 174.698 177.300 -0.068 0.000 1.216 295 P CA -1.411 61.666 63.100 -0.038 0.000 0.771 295 P CB 0.178 31.850 31.700 -0.047 0.000 0.864 296 P HA -0.032 nan 4.420 nan 0.000 0.264 296 P C 0.429 177.698 177.300 -0.051 0.000 1.183 296 P CA 0.272 63.326 63.100 -0.077 0.000 0.763 296 P CB 0.267 31.937 31.700 -0.050 0.000 0.807 297 S N 2.381 118.054 115.700 -0.045 0.000 2.573 297 S HA 0.195 4.665 4.470 0.000 0.000 0.297 297 S C 1.063 175.653 174.600 -0.017 0.000 1.280 297 S CA 0.604 58.790 58.200 -0.022 0.000 1.061 297 S CB -0.814 62.383 63.200 -0.004 0.000 0.812 297 S HN 0.701 nan 8.310 nan 0.000 0.500 298 A N 3.310 126.122 122.820 -0.014 0.000 2.783 298 A HA -0.199 4.122 4.320 0.000 0.000 0.292 298 A C 0.194 177.772 177.584 -0.012 0.000 1.495 298 A CA 1.684 53.714 52.037 -0.011 0.000 0.787 298 A CB -1.863 17.134 19.000 -0.006 0.000 1.017 298 A HN 0.716 nan 8.150 nan 0.000 0.516 299 K N -0.670 119.720 120.400 -0.016 0.000 2.371 299 K HA 0.726 5.046 4.320 0.000 0.000 0.251 299 K C -0.114 176.480 176.600 -0.010 0.000 0.934 299 K CA -0.916 55.364 56.287 -0.012 0.000 0.798 299 K CB 1.203 33.694 32.500 -0.015 0.000 1.204 299 K HN 0.366 nan 8.250 nan 0.000 0.427 300 M N 2.337 121.937 119.600 -0.000 0.000 2.409 300 M HA 0.369 4.849 4.480 0.000 0.000 0.329 300 M C -0.547 175.766 176.300 0.022 0.000 1.180 300 M CA -1.092 54.213 55.300 0.008 0.000 1.053 300 M CB 0.771 33.382 32.600 0.018 0.000 1.586 300 M HN 0.455 nan 8.290 nan 0.000 0.461 301 L N 1.201 122.444 121.223 0.034 0.000 2.309 301 L HA 0.546 4.886 4.340 0.000 0.000 0.282 301 L C -0.476 176.475 176.870 0.133 0.000 1.036 301 L CA 0.403 55.283 54.840 0.068 0.000 0.806 301 L CB 1.641 43.725 42.059 0.042 0.000 1.220 301 L HN 0.719 nan 8.230 nan 0.000 0.429 302 T N 5.407 120.054 114.554 0.154 0.000 2.833 302 T HA 0.563 4.914 4.350 0.000 0.000 0.297 302 T C -1.295 173.563 174.700 0.264 0.000 1.015 302 T CA -0.119 62.092 62.100 0.185 0.000 0.963 302 T CB 0.332 69.260 68.868 0.100 0.000 0.955 302 T HN 0.511 nan 8.240 nan 0.000 0.449 303 Y N 1.003 121.339 120.300 0.060 0.000 2.669 303 Y HA 0.691 5.241 4.550 0.001 0.000 0.335 303 Y C -1.066 174.844 175.900 0.017 0.000 1.116 303 Y CA -2.003 56.119 58.100 0.036 0.000 1.081 303 Y CB 0.950 39.440 38.460 0.051 0.000 1.297 303 Y HN 0.366 nan 8.280 nan 0.000 0.484 304 D N 2.382 122.599 120.400 -0.305 0.000 2.396 304 D HA 0.296 4.936 4.640 0.000 0.000 0.225 304 D C -2.048 173.880 176.300 -0.621 0.000 1.121 304 D CA -1.934 51.840 54.000 -0.376 0.000 0.853 304 D CB 1.749 42.450 40.800 -0.165 0.000 1.043 304 D HN 0.368 nan 8.370 nan 0.000 0.500 305 P HA -0.161 nan 4.420 nan 0.000 0.218 305 P C 1.701 178.914 177.300 -0.145 0.000 1.146 305 P CA 0.879 63.696 63.100 -0.473 0.000 0.820 305 P CB 0.148 31.683 31.700 -0.275 0.000 0.778 306 M N -1.758 117.767 119.600 -0.124 0.000 2.267 306 M HA -0.109 4.371 4.480 0.000 0.000 0.263 306 M C 1.974 178.297 176.300 0.038 0.000 1.063 306 M CA 1.398 56.701 55.300 0.006 0.000 1.090 306 M CB -1.411 31.169 32.600 -0.035 0.000 1.392 306 M HN 0.065 nan 8.290 nan 0.000 0.422 307 L N -0.799 120.407 121.223 -0.027 0.000 2.046 307 L HA -0.234 4.107 4.340 0.000 0.000 0.208 307 L C 2.388 179.256 176.870 -0.002 0.000 1.077 307 L CA 0.913 55.736 54.840 -0.029 0.000 0.747 307 L CB -0.610 41.431 42.059 -0.030 0.000 0.896 307 L HN 0.254 nan 8.230 nan 0.000 0.432 308 L N -1.248 120.029 121.223 0.090 0.000 2.127 308 L HA -0.122 4.219 4.340 0.000 0.000 0.203 308 L C 2.287 179.219 176.870 0.104 0.000 1.080 308 L CA 1.199 56.108 54.840 0.116 0.000 0.768 308 L CB -0.479 41.746 42.059 0.277 0.000 0.924 308 L HN 0.070 nan 8.230 nan 0.000 0.444 309 F N 0.757 120.709 119.950 0.004 0.000 2.154 309 F HA -0.289 4.237 4.527 -0.001 0.000 0.301 309 F C 2.232 178.025 175.800 -0.012 0.000 1.087 309 F CA 2.174 60.172 58.000 -0.004 0.000 1.274 309 F CB -0.773 38.213 39.000 -0.023 0.000 1.009 309 F HN 0.225 nan 8.300 nan 0.000 0.485 310 T N -1.484 113.031 114.554 -0.065 0.000 2.996 310 T HA 0.126 4.476 4.350 0.000 0.000 0.271 310 T C 1.707 176.298 174.700 -0.183 0.000 1.126 310 T CA 1.013 63.027 62.100 -0.143 0.000 1.103 310 T CB -0.683 68.151 68.868 -0.056 0.000 0.870 310 T HN 0.628 nan 8.240 nan 0.000 0.528 311 G N 0.827 109.531 108.800 -0.160 0.000 2.370 311 G HA2 -0.133 3.827 3.960 0.000 0.000 0.174 311 G HA3 -0.133 3.827 3.960 0.000 0.000 0.174 311 G C 0.116 174.979 174.900 -0.061 0.000 1.002 311 G CA -0.827 44.205 45.100 -0.113 0.000 0.730 311 G HN 0.466 nan 8.290 nan 0.000 0.497 312 R N 1.098 121.559 120.500 -0.065 0.000 2.623 312 R HA 0.447 4.788 4.340 0.000 0.000 0.271 312 R C -0.188 176.104 176.300 -0.013 0.000 1.043 312 R CA 0.681 56.741 56.100 -0.066 0.000 1.083 312 R CB 0.375 30.601 30.300 -0.122 0.000 0.974 312 R HN 0.151 nan 8.270 nan 0.000 0.436 313 T N 2.318 116.871 114.554 -0.002 0.000 2.837 313 T HA 0.227 4.578 4.350 0.000 0.000 0.285 313 T C -1.030 173.755 174.700 0.142 0.000 0.984 313 T CA -0.348 61.791 62.100 0.065 0.000 1.049 313 T CB 0.802 69.700 68.868 0.050 0.000 0.947 313 T HN 0.400 nan 8.240 nan 0.000 0.472 314 W N 4.896 126.175 121.300 -0.035 0.000 2.619 314 W HA 0.538 5.199 4.660 0.000 0.000 0.327 314 W C -0.943 175.550 176.519 -0.043 0.000 1.027 314 W CA -1.750 55.561 57.345 -0.055 0.000 1.233 314 W CB 1.014 30.431 29.460 -0.072 0.000 1.370 314 W HN 0.671 nan 8.180 nan 0.000 0.453 315 K N 3.520 124.002 120.400 0.136 0.000 2.502 315 K HA 0.862 5.182 4.320 0.000 0.000 0.257 315 K C 0.043 176.606 176.600 -0.062 0.000 0.938 315 K CA -1.044 55.241 56.287 -0.003 0.000 0.819 315 K CB 1.977 34.499 32.500 0.037 0.000 1.333 315 K HN 0.438 nan 8.250 nan 0.000 0.434 316 G N 0.241 108.982 108.800 -0.097 0.000 2.502 316 G HA2 0.515 4.476 3.960 0.000 0.000 0.305 316 G HA3 0.515 4.476 3.960 0.000 0.000 0.305 316 G C -1.157 173.741 174.900 -0.005 0.000 1.190 316 G CA -0.703 44.348 45.100 -0.082 0.000 0.933 316 G HN 0.701 nan 8.290 nan 0.000 0.503 317 C N 0.344 119.659 119.300 0.025 0.000 2.642 317 C HA 0.655 5.115 4.460 0.000 0.000 0.344 317 C C -0.965 174.078 174.990 0.089 0.000 1.110 317 C CA -0.456 58.602 59.018 0.068 0.000 1.298 317 C CB 0.424 28.228 27.740 0.106 0.000 1.827 317 C HN 0.579 nan 8.230 nan 0.000 0.467 318 V N 7.027 127.008 119.914 0.112 0.000 2.483 318 V HA 0.554 4.674 4.120 0.000 0.000 0.297 318 V C 0.200 176.460 176.094 0.276 0.000 1.027 318 V CA -0.351 62.056 62.300 0.178 0.000 0.855 318 V CB 1.355 33.263 31.823 0.141 0.000 0.995 318 V HN 0.967 nan 8.190 nan 0.000 0.424 319 F N 4.648 124.697 119.950 0.165 0.000 3.090 319 F HA -0.245 4.282 4.527 0.000 0.000 0.282 319 F C 1.500 177.324 175.800 0.041 0.000 0.923 319 F CA 1.483 59.565 58.000 0.137 0.000 0.977 319 F CB -0.846 38.136 39.000 -0.029 0.000 0.954 319 F HN 1.106 nan 8.300 nan 0.000 0.695 320 G N 0.115 109.051 108.800 0.227 0.000 2.269 320 G HA2 0.058 4.018 3.960 0.000 0.000 0.277 320 G HA3 0.058 4.018 3.960 0.000 0.000 0.277 320 G C 1.975 176.934 174.900 0.099 0.000 1.008 320 G CA 1.234 46.411 45.100 0.128 0.000 0.774 320 G HN 2.343 nan 8.290 nan 0.000 0.511 321 G N -2.529 106.333 108.800 0.105 0.000 2.168 321 G HA2 -0.104 3.856 3.960 0.000 0.000 0.257 321 G HA3 -0.104 3.856 3.960 0.000 0.000 0.257 321 G C 0.281 175.176 174.900 -0.009 0.000 0.997 321 G CA 0.602 45.724 45.100 0.036 0.000 0.708 321 G HN 1.212 nan 8.290 nan 0.000 0.520 322 L N -0.016 121.200 121.223 -0.013 0.000 2.375 322 L HA 0.453 4.793 4.340 0.000 0.000 0.271 322 L C 0.951 177.664 176.870 -0.262 0.000 1.107 322 L CA -0.252 54.527 54.840 -0.103 0.000 0.806 322 L CB 1.085 43.115 42.059 -0.047 0.000 1.146 322 L HN 0.112 nan 8.230 nan 0.000 0.447 323 K N 1.873 122.146 120.400 -0.211 0.000 2.231 323 K HA 0.194 4.514 4.320 0.000 0.000 0.275 323 K C 1.062 177.480 176.600 -0.305 0.000 1.105 323 K CA -0.154 55.992 56.287 -0.235 0.000 0.931 323 K CB 0.629 33.046 32.500 -0.138 0.000 1.296 323 K HN 0.636 nan 8.250 nan 0.000 0.446 324 S N 2.319 117.715 115.700 -0.507 0.000 2.402 324 S HA -0.294 4.176 4.470 0.000 0.000 0.281 324 S C 1.684 176.131 174.600 -0.256 0.000 1.097 324 S CA 1.768 59.644 58.200 -0.540 0.000 1.368 324 S CB -0.201 62.668 63.200 -0.552 0.000 1.255 324 S HN 0.614 nan 8.310 nan 0.000 0.450 325 R N 0.629 121.021 120.500 -0.180 0.000 2.249 325 R HA -0.065 4.275 4.340 0.000 0.000 0.230 325 R C 1.446 177.705 176.300 -0.068 0.000 1.121 325 R CA 1.355 57.397 56.100 -0.097 0.000 0.997 325 R CB -0.103 30.150 30.300 -0.079 0.000 0.867 325 R HN 0.386 nan 8.270 nan 0.000 0.465 326 D N -1.001 119.349 120.400 -0.083 0.000 2.490 326 D HA -0.025 4.616 4.640 0.000 0.000 0.244 326 D C 1.027 177.311 176.300 -0.027 0.000 0.979 326 D CA 0.800 54.771 54.000 -0.048 0.000 0.924 326 D CB 0.006 40.776 40.800 -0.050 0.000 1.075 326 D HN -0.012 nan 8.370 nan 0.000 0.488 327 D N 0.055 120.426 120.400 -0.048 0.000 2.162 327 D HA -0.060 4.580 4.640 0.000 0.000 0.203 327 D C 2.234 178.561 176.300 0.046 0.000 0.967 327 D CA 0.367 54.366 54.000 -0.001 0.000 0.840 327 D CB -0.037 40.752 40.800 -0.017 0.000 0.972 327 D HN -0.033 nan 8.370 nan 0.000 0.482 328 V N 1.571 121.505 119.914 0.032 0.000 2.282 328 V HA -0.216 3.904 4.120 0.000 0.000 0.249 328 V C -0.618 175.534 176.094 0.097 0.000 1.057 328 V CA 1.906 64.266 62.300 0.101 0.000 1.032 328 V CB -1.419 30.468 31.823 0.107 0.000 0.645 328 V HN 0.178 nan 8.190 nan 0.000 0.447 329 P HA -0.154 nan 4.420 nan 0.000 0.214 329 P C 1.693 179.046 177.300 0.089 0.000 1.163 329 P CA 1.496 64.635 63.100 0.066 0.000 0.883 329 P CB -0.101 31.623 31.700 0.040 0.000 0.788 330 K N -0.617 119.833 120.400 0.083 0.000 2.074 330 K HA -0.160 4.160 4.320 0.000 0.000 0.209 330 K C 2.115 178.810 176.600 0.158 0.000 1.048 330 K CA 1.279 57.626 56.287 0.101 0.000 0.926 330 K CB -0.856 31.697 32.500 0.089 0.000 0.713 330 K HN 0.157 nan 8.250 nan 0.000 0.444 331 L N 0.528 121.863 121.223 0.187 0.000 2.017 331 L HA -0.207 4.133 4.340 0.000 0.000 0.208 331 L C 2.389 179.488 176.870 0.382 0.000 1.073 331 L CA 1.016 56.035 54.840 0.298 0.000 0.745 331 L CB -0.492 41.707 42.059 0.233 0.000 0.894 331 L HN 0.026 nan 8.230 nan 0.000 0.432 332 V N -0.500 119.565 119.914 0.252 0.000 2.287 332 V HA -0.335 3.785 4.120 0.000 0.000 0.248 332 V C 2.562 178.794 176.094 0.231 0.000 1.053 332 V CA 2.468 64.904 62.300 0.228 0.000 1.027 332 V CB -0.802 31.099 31.823 0.130 0.000 0.646 332 V HN 0.484 nan 8.190 nan 0.000 0.447 333 T N -0.592 114.054 114.554 0.152 0.000 2.684 333 T HA -0.206 4.145 4.350 0.000 0.000 0.267 333 T C 1.875 176.599 174.700 0.040 0.000 1.036 333 T CA 1.566 63.720 62.100 0.089 0.000 1.148 333 T CB -0.295 68.612 68.868 0.064 0.000 0.863 333 T HN 0.519 nan 8.240 nan 0.000 0.436 334 E N 0.337 120.578 120.200 0.069 0.000 2.118 334 E HA -0.137 4.213 4.350 0.000 0.000 0.195 334 E C 1.911 178.266 176.600 -0.408 0.000 0.992 334 E CA 0.973 57.331 56.400 -0.069 0.000 0.804 334 E CB -0.392 29.398 29.700 0.150 0.000 0.741 334 E HN 0.559 nan 8.360 nan 0.000 0.458 335 F N 1.594 121.273 119.950 -0.451 0.000 2.075 335 F HA -0.173 4.354 4.527 0.000 0.000 0.297 335 F C 2.189 177.791 175.800 -0.330 0.000 1.113 335 F CA 1.294 58.959 58.000 -0.558 0.000 1.218 335 F CB -0.338 38.613 39.000 -0.082 0.000 0.984 335 F HN -0.103 nan 8.300 nan 0.000 0.472 336 L N 0.136 121.269 121.223 -0.150 0.000 2.191 336 L HA -0.139 4.201 4.340 0.000 0.000 0.212 336 L C 2.431 179.141 176.870 -0.266 0.000 1.103 336 L CA 0.926 55.638 54.840 -0.215 0.000 0.769 336 L CB -1.154 40.900 42.059 -0.010 0.000 0.908 336 L HN 0.285 nan 8.230 nan 0.000 0.438 337 A N -0.550 122.122 122.820 -0.245 0.000 2.252 337 A HA -0.038 4.282 4.320 0.000 0.000 0.207 337 A C 1.080 178.498 177.584 -0.277 0.000 1.194 337 A CA 0.140 52.052 52.037 -0.209 0.000 0.809 337 A CB -0.300 18.611 19.000 -0.148 0.000 0.814 337 A HN 0.427 nan 8.150 nan 0.000 0.482 338 K N -1.920 118.231 120.400 -0.416 0.000 3.281 338 K HA -0.227 4.093 4.320 0.000 0.000 0.295 338 K C 0.674 177.040 176.600 -0.390 0.000 1.233 338 K CA 1.116 57.152 56.287 -0.417 0.000 0.866 338 K CB -1.248 31.090 32.500 -0.269 0.000 1.265 338 K HN 0.367 nan 8.250 nan 0.000 0.482 339 K N 0.554 120.638 120.400 -0.528 0.000 2.001 339 K HA -0.008 4.312 4.320 0.000 0.000 0.208 339 K C 0.828 177.227 176.600 -0.335 0.000 1.048 339 K CA 1.718 57.746 56.287 -0.431 0.000 0.932 339 K CB -0.013 32.206 32.500 -0.470 0.000 0.715 339 K HN 0.372 nan 8.250 nan 0.000 0.437 340 F N -1.492 118.405 119.950 -0.087 0.000 2.576 340 F HA 0.402 4.930 4.527 0.001 0.000 0.313 340 F C -0.699 175.028 175.800 -0.122 0.000 1.078 340 F CA -2.177 55.764 58.000 -0.098 0.000 0.921 340 F CB 0.936 39.857 39.000 -0.132 0.000 1.232 340 F HN -0.285 nan 8.300 nan 0.000 0.459 341 D N 2.822 123.272 120.400 0.084 0.000 2.494 341 D HA 0.280 4.920 4.640 0.000 0.000 0.217 341 D C 0.757 177.096 176.300 0.065 0.000 1.153 341 D CA -0.025 53.999 54.000 0.040 0.000 0.954 341 D CB 0.449 41.252 40.800 0.004 0.000 1.034 341 D HN 0.685 nan 8.370 nan 0.000 0.518 342 L N 1.895 123.214 121.223 0.160 0.000 2.362 342 L HA -0.039 4.302 4.340 0.000 0.000 0.219 342 L C 1.465 178.350 176.870 0.026 0.000 1.134 342 L CA 0.588 55.439 54.840 0.019 0.000 0.807 342 L CB -0.051 41.992 42.059 -0.026 0.000 0.927 342 L HN 0.401 nan 8.230 nan 0.000 0.447 343 D N 0.059 120.502 120.400 0.073 0.000 2.224 343 D HA -0.166 4.474 4.640 0.000 0.000 0.205 343 D C 1.906 178.217 176.300 0.019 0.000 0.965 343 D CA 0.898 54.923 54.000 0.042 0.000 0.852 343 D CB 0.126 40.953 40.800 0.045 0.000 0.947 343 D HN 0.479 nan 8.370 nan 0.000 0.494 344 Q N -0.011 119.798 119.800 0.015 0.000 2.437 344 Q HA -0.032 4.308 4.340 0.000 0.000 0.210 344 Q C 2.009 178.017 176.000 0.013 0.000 0.972 344 Q CA 0.430 56.241 55.803 0.013 0.000 0.903 344 Q CB 0.265 29.012 28.738 0.015 0.000 0.967 344 Q HN 0.360 nan 8.270 nan 0.000 0.486 345 L N -0.477 120.749 121.223 0.006 0.000 2.408 345 L HA 0.161 4.502 4.340 0.000 0.000 0.215 345 L C 0.681 177.559 176.870 0.013 0.000 1.081 345 L CA -0.084 54.760 54.840 0.007 0.000 0.840 345 L CB 0.302 42.357 42.059 -0.006 0.000 1.002 345 L HN 0.087 nan 8.230 nan 0.000 0.468 346 I N 1.306 121.882 120.570 0.011 0.000 2.406 346 I HA -0.014 4.156 4.170 0.000 0.000 0.293 346 I C 1.373 177.514 176.117 0.041 0.000 1.101 346 I CA 0.049 61.362 61.300 0.021 0.000 1.334 346 I CB 0.948 38.954 38.000 0.010 0.000 1.421 346 I HN 0.188 nan 8.210 nan 0.000 0.513 347 T N 0.959 115.573 114.554 0.101 0.000 3.040 347 T HA 0.137 4.488 4.350 0.000 0.000 0.252 347 T C 0.460 175.211 174.700 0.086 0.000 1.064 347 T CA 0.377 62.562 62.100 0.141 0.000 1.110 347 T CB 0.047 69.081 68.868 0.276 0.000 0.921 347 T HN 0.517 nan 8.240 nan 0.000 0.480 348 H N -0.417 118.628 119.070 -0.042 0.000 2.895 348 H HA 0.753 5.309 4.556 0.000 0.000 0.373 348 H C -1.408 173.889 175.328 -0.051 0.000 1.174 348 H CA -1.081 54.938 56.048 -0.048 0.000 1.144 348 H CB 2.187 31.912 29.762 -0.062 0.000 1.793 348 H HN 0.036 nan 8.280 nan 0.000 0.551 349 V N 3.616 123.566 119.914 0.060 0.000 2.488 349 V HA 0.388 4.509 4.120 0.000 0.000 0.293 349 V C -0.693 175.399 176.094 -0.004 0.000 1.027 349 V CA -0.544 61.765 62.300 0.015 0.000 0.862 349 V CB 1.174 32.997 31.823 -0.000 0.000 1.008 349 V HN 0.477 nan 8.190 nan 0.000 0.428 350 L N 6.000 127.205 121.223 -0.030 0.000 2.354 350 L HA 0.683 5.024 4.340 0.000 0.000 0.264 350 L C -2.519 174.292 176.870 -0.099 0.000 1.008 350 L CA -2.066 52.737 54.840 -0.061 0.000 0.819 350 L CB 3.295 45.305 42.059 -0.081 0.000 1.339 350 L HN 0.349 nan 8.230 nan 0.000 0.420 351 P HA 0.021 nan 4.420 nan 0.000 0.275 351 P C 0.608 177.774 177.300 -0.223 0.000 1.228 351 P CA -0.333 62.684 63.100 -0.138 0.000 0.786 351 P CB 0.806 32.446 31.700 -0.099 0.000 0.927 352 F N 4.035 123.668 119.950 -0.529 0.000 2.082 352 F HA -0.267 4.260 4.527 0.000 0.000 0.298 352 F C 1.731 177.269 175.800 -0.437 0.000 1.091 352 F CA 1.973 59.552 58.000 -0.702 0.000 1.230 352 F CB -0.682 37.517 39.000 -1.335 0.000 0.983 352 F HN 0.255 nan 8.300 nan 0.000 0.485 353 K N -0.273 119.800 120.400 -0.544 0.000 2.574 353 K HA -0.098 4.222 4.320 0.000 0.000 0.193 353 K C 1.242 177.596 176.600 -0.409 0.000 1.035 353 K CA 0.478 56.442 56.287 -0.537 0.000 0.982 353 K CB -0.102 32.245 32.500 -0.256 0.000 0.795 353 K HN 0.200 nan 8.250 nan 0.000 0.491 354 K N 0.967 121.148 120.400 -0.365 0.000 2.399 354 K HA 0.122 4.442 4.320 0.000 0.000 0.204 354 K C 1.376 177.792 176.600 -0.306 0.000 1.023 354 K CA -0.076 56.052 56.287 -0.265 0.000 1.127 354 K CB 0.171 32.564 32.500 -0.179 0.000 0.856 354 K HN 0.193 nan 8.250 nan 0.000 0.514 355 I N 0.964 121.253 120.570 -0.468 0.000 2.091 355 I HA -0.430 3.740 4.170 0.000 0.000 0.240 355 I C 1.546 177.472 176.117 -0.319 0.000 1.046 355 I CA 1.729 62.728 61.300 -0.501 0.000 1.306 355 I CB 0.011 37.523 38.000 -0.812 0.000 1.018 355 I HN 0.077 nan 8.210 nan 0.000 0.404 356 S N 0.128 115.634 115.700 -0.323 0.000 2.407 356 S HA -0.303 4.167 4.470 0.000 0.000 0.235 356 S C 1.856 176.417 174.600 -0.066 0.000 1.036 356 S CA 1.876 59.974 58.200 -0.169 0.000 1.013 356 S CB -0.499 62.628 63.200 -0.121 0.000 0.820 356 S HN 0.585 nan 8.310 nan 0.000 0.476 357 E N 0.669 120.806 120.200 -0.105 0.000 2.107 357 E HA -0.095 4.255 4.350 0.000 0.000 0.191 357 E C 2.323 178.864 176.600 -0.099 0.000 0.982 357 E CA 0.873 57.226 56.400 -0.078 0.000 0.809 357 E CB -0.382 29.270 29.700 -0.081 0.000 0.756 357 E HN 0.541 nan 8.360 nan 0.000 0.459 358 G N 0.433 109.146 108.800 -0.145 0.000 2.446 358 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 358 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 358 G C 1.300 176.047 174.900 -0.254 0.000 1.168 358 G CA 0.694 45.657 45.100 -0.229 0.000 0.771 358 G HN 0.219 nan 8.290 nan 0.000 0.551 359 F N 0.713 120.545 119.950 -0.197 0.000 2.146 359 F HA 0.069 4.597 4.527 0.000 0.000 0.298 359 F C 2.595 178.351 175.800 -0.073 0.000 1.096 359 F CA 1.505 59.438 58.000 -0.112 0.000 1.275 359 F CB -0.185 38.764 39.000 -0.085 0.000 1.008 359 F HN 0.224 nan 8.300 nan 0.000 0.480 360 E N 0.598 120.849 120.200 0.085 0.000 2.051 360 E HA -0.219 4.131 4.350 0.000 0.000 0.192 360 E C 2.302 178.888 176.600 -0.024 0.000 0.991 360 E CA 1.217 57.639 56.400 0.037 0.000 0.799 360 E CB -0.297 29.411 29.700 0.015 0.000 0.748 360 E HN 0.348 nan 8.360 nan 0.000 0.449 361 L N 0.504 121.671 121.223 -0.092 0.000 2.021 361 L HA -0.251 4.090 4.340 0.000 0.000 0.215 361 L C 2.660 179.435 176.870 -0.158 0.000 1.074 361 L CA 1.026 55.766 54.840 -0.166 0.000 0.760 361 L CB -0.514 41.339 42.059 -0.343 0.000 0.889 361 L HN 0.339 nan 8.230 nan 0.000 0.433 362 L N -0.374 120.750 121.223 -0.165 0.000 2.005 362 L HA -0.169 4.171 4.340 0.000 0.000 0.207 362 L C 2.111 178.952 176.870 -0.047 0.000 1.072 362 L CA 1.848 56.609 54.840 -0.131 0.000 0.744 362 L CB -0.990 40.956 42.059 -0.188 0.000 0.895 362 L HN 0.226 nan 8.230 nan 0.000 0.433 363 N N -0.197 118.502 118.700 -0.003 0.000 2.364 363 N HA -0.129 4.611 4.740 0.000 0.000 0.183 363 N C 1.485 177.012 175.510 0.029 0.000 1.022 363 N CA 1.378 54.452 53.050 0.039 0.000 0.883 363 N CB -0.095 38.440 38.487 0.081 0.000 0.965 363 N HN 0.626 nan 8.380 nan 0.000 0.438 364 S N -0.632 115.073 115.700 0.008 0.000 2.593 364 S HA 0.222 4.693 4.470 0.000 0.000 0.217 364 S C 1.311 175.916 174.600 0.008 0.000 0.966 364 S CA 0.233 58.440 58.200 0.011 0.000 0.914 364 S CB 0.282 63.485 63.200 0.005 0.000 0.776 364 S HN 0.335 nan 8.310 nan 0.000 0.523 365 G N 1.349 110.150 108.800 0.002 0.000 2.249 365 G HA2 -0.280 3.680 3.960 0.000 0.000 0.273 365 G HA3 -0.280 3.680 3.960 0.000 0.000 0.273 365 G C 0.211 175.115 174.900 0.006 0.000 1.036 365 G CA 0.462 45.567 45.100 0.007 0.000 0.824 365 G HN 0.606 nan 8.290 nan 0.000 0.504 366 Q N -0.546 119.247 119.800 -0.011 0.000 2.155 366 Q HA 0.367 4.707 4.340 0.000 0.000 0.220 366 Q C 0.336 176.349 176.000 0.022 0.000 0.819 366 Q CA 0.640 56.453 55.803 0.016 0.000 1.032 366 Q CB 0.873 29.628 28.738 0.029 0.000 1.151 366 Q HN 0.765 nan 8.270 nan 0.000 0.487 367 S N -1.368 114.304 115.700 -0.047 0.000 2.562 367 S HA 0.359 4.829 4.470 0.000 0.000 0.274 367 S C 0.114 174.684 174.600 -0.049 0.000 1.160 367 S CA -0.723 57.435 58.200 -0.071 0.000 0.933 367 S CB 1.011 63.944 63.200 -0.444 0.000 1.100 367 S HN -0.095 nan 8.310 nan 0.000 0.468 368 I N 1.065 121.639 120.570 0.007 0.000 2.244 368 I HA 0.228 4.398 4.170 0.000 0.000 0.231 368 I C 1.037 177.133 176.117 -0.034 0.000 1.065 368 I CA 1.165 62.464 61.300 -0.002 0.000 1.358 368 I CB -0.599 37.414 38.000 0.022 0.000 1.130 368 I HN 0.598 nan 8.210 nan 0.000 0.411 369 R N 0.735 121.223 120.500 -0.019 0.000 2.476 369 R HA 0.432 4.772 4.340 0.000 0.000 0.305 369 R C -1.036 175.243 176.300 -0.036 0.000 0.965 369 R CA -0.288 55.785 56.100 -0.045 0.000 0.867 369 R CB 1.624 31.905 30.300 -0.031 0.000 1.176 369 R HN 0.147 nan 8.270 nan 0.000 0.447 370 T N 2.355 116.853 114.554 -0.093 0.000 2.795 370 T HA 0.377 4.727 4.350 0.000 0.000 0.282 370 T C -0.016 174.648 174.700 -0.061 0.000 0.980 370 T CA -0.402 61.650 62.100 -0.079 0.000 1.012 370 T CB 1.692 70.443 68.868 -0.196 0.000 0.936 370 T HN 0.096 nan 8.240 nan 0.000 0.457 371 V N 5.112 125.014 119.914 -0.019 0.000 2.398 371 V HA 0.402 4.522 4.120 0.000 0.000 0.286 371 V C -0.099 175.986 176.094 -0.016 0.000 1.026 371 V CA -0.803 61.493 62.300 -0.006 0.000 0.868 371 V CB 1.313 33.140 31.823 0.007 0.000 0.982 371 V HN 0.720 nan 8.190 nan 0.000 0.443 372 L N 4.493 125.713 121.223 -0.005 0.000 2.262 372 L HA 0.451 4.791 4.340 0.000 0.000 0.288 372 L C 0.360 177.238 176.870 0.013 0.000 1.035 372 L CA 0.122 54.930 54.840 -0.053 0.000 0.820 372 L CB 1.533 43.528 42.059 -0.106 0.000 1.204 372 L HN 0.645 nan 8.230 nan 0.000 0.424 373 T N 2.434 116.972 114.554 -0.027 0.000 2.929 373 T HA 0.636 4.986 4.350 0.000 0.000 0.284 373 T C -0.379 174.308 174.700 -0.021 0.000 1.014 373 T CA -0.182 61.955 62.100 0.061 0.000 1.051 373 T CB 0.731 69.628 68.868 0.049 0.000 1.028 373 T HN 0.158 nan 8.240 nan 0.000 0.485 374 F N 0.000 119.946 119.950 -0.007 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 374 F CB 0.000 38.941 39.000 -0.099 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574