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 1ml0_1_A DATA FIRST_RESID 12 DATA SEQUENCE HSSGVSTQSV DLSQIKRGDE IQAHcLTPAE TEVTEcAGIL KDVLSKNLHE DATA SEQUENCE LQGLcNVKNK MGVPWVSVEE LGQEIITGRL PFPSVGGTPV NDLVRVLVVA DATA SEQUENCE ESNTPEETPE EEFYAYVELQ TELYTFGLSD DNVVFTSDYM TVWMIDIPKS DATA SEQUENCE YVDVGMLTRA TFLEQWPGAK VTVMIPYSST FTWcGELGAI SEESAPQPSL DATA SEQUENCE SARSPVcKNS ARYSTSKFCE VDGcTAETGM EKMSLLTPFG GPPQQAKMNT DATA SEQUENCE cPcYYKYSVS PLPAMDHLIL ADLAGLDSLT SPVYVMAAYF DSTHENPVRP DATA SEQUENCE SSKLYHcALQ MTSHDGVWTS TSSEQcPIRL VEGQSQNVLQ VRVAPTSMPN DATA SEQUENCE LVGVSLMLEG QQYRLEYFGD H 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.309 175.328 -0.031 0.000 0.993 12 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 12 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 13 S N -0.432 115.343 115.700 0.125 0.000 2.650 13 S HA 0.218 4.686 4.470 -0.003 0.000 0.219 13 S C 0.466 175.075 174.600 0.015 0.000 0.960 13 S CA 0.525 58.747 58.200 0.036 0.000 0.925 13 S CB -0.218 62.993 63.200 0.019 0.000 0.775 13 S HN 0.701 nan 8.310 nan 0.000 0.525 14 S N -1.597 114.127 115.700 0.040 0.000 2.578 14 S HA 0.791 5.259 4.470 -0.003 0.000 0.272 14 S C -0.448 174.165 174.600 0.021 0.000 1.145 14 S CA -0.342 57.863 58.200 0.008 0.000 0.835 14 S CB 1.109 64.303 63.200 -0.009 0.000 1.104 14 S HN 1.425 nan 8.310 nan 0.000 0.458 15 G N -0.414 108.386 108.800 -0.001 0.000 2.337 15 G HA2 0.472 4.431 3.960 -0.003 0.000 0.298 15 G HA3 0.472 4.431 3.960 -0.003 0.000 0.298 15 G C -2.150 172.746 174.900 -0.006 0.000 1.335 15 G CA -0.019 45.085 45.100 0.006 0.000 0.875 15 G HN 1.567 nan 8.290 nan 0.000 0.579 16 V N 0.646 120.564 119.914 0.006 0.000 2.531 16 V HA 0.789 4.908 4.120 -0.003 0.000 0.301 16 V C -0.036 176.073 176.094 0.024 0.000 1.034 16 V CA -0.560 61.749 62.300 0.015 0.000 0.865 16 V CB 1.409 33.248 31.823 0.027 0.000 0.995 16 V HN 0.974 nan 8.190 nan 0.000 0.424 17 S N 2.382 118.088 115.700 0.009 0.000 2.634 17 S HA 0.930 5.399 4.470 -0.003 0.000 0.296 17 S C -0.221 174.405 174.600 0.043 0.000 1.104 17 S CA -0.780 57.433 58.200 0.022 0.000 0.920 17 S CB 2.394 65.586 63.200 -0.013 0.000 1.111 17 S HN 0.981 nan 8.310 nan 0.000 0.493 18 T N -0.687 113.919 114.554 0.087 0.000 2.894 18 T HA 0.789 5.137 4.350 -0.003 0.000 0.309 18 T C -1.489 173.307 174.700 0.159 0.000 1.208 18 T CA -0.893 61.301 62.100 0.157 0.000 1.016 18 T CB 1.713 70.777 68.868 0.326 0.000 1.192 18 T HN 0.816 nan 8.240 nan 0.000 0.491 19 Q N 0.192 120.115 119.800 0.204 0.000 2.633 19 Q HA 0.640 4.978 4.340 -0.003 0.000 0.289 19 Q C -1.505 174.637 176.000 0.236 0.000 0.940 19 Q CA -1.102 54.795 55.803 0.157 0.000 0.785 19 Q CB 1.205 29.981 28.738 0.064 0.000 1.467 19 Q HN 0.588 nan 8.270 nan 0.000 0.401 20 S N 0.402 116.203 115.700 0.167 0.000 2.584 20 S HA 0.468 4.937 4.470 -0.003 0.000 0.273 20 S C -0.387 174.293 174.600 0.133 0.000 1.311 20 S CA -0.612 57.698 58.200 0.183 0.000 1.034 20 S CB 1.213 64.476 63.200 0.105 0.000 0.939 20 S HN 0.396 nan 8.310 nan 0.000 0.513 21 V N 2.779 122.779 119.914 0.143 0.000 2.289 21 V HA 0.224 4.342 4.120 -0.003 0.000 0.272 21 V C -0.457 175.680 176.094 0.072 0.000 1.026 21 V CA -0.679 61.670 62.300 0.081 0.000 0.807 21 V CB 0.981 32.838 31.823 0.056 0.000 1.044 21 V HN 0.806 nan 8.190 nan 0.000 0.443 22 D N 3.939 124.371 120.400 0.052 0.000 2.441 22 D HA 0.256 4.894 4.640 -0.003 0.000 0.221 22 D C 1.150 177.467 176.300 0.028 0.000 1.156 22 D CA -0.141 53.884 54.000 0.043 0.000 0.896 22 D CB 1.170 41.992 40.800 0.036 0.000 1.028 22 D HN 0.390 nan 8.370 nan 0.000 0.509 23 L N 2.123 123.363 121.223 0.028 0.000 2.261 23 L HA -0.209 4.129 4.340 -0.003 0.000 0.216 23 L C 2.152 179.029 176.870 0.012 0.000 1.114 23 L CA 0.712 55.562 54.840 0.017 0.000 0.777 23 L CB -0.262 41.808 42.059 0.018 0.000 0.910 23 L HN 0.306 nan 8.230 nan 0.000 0.440 24 S N 0.044 115.753 115.700 0.015 0.000 2.356 24 S HA -0.226 4.242 4.470 -0.003 0.000 0.223 24 S C 1.413 176.017 174.600 0.008 0.000 1.032 24 S CA 1.316 59.522 58.200 0.011 0.000 1.005 24 S CB -0.323 62.885 63.200 0.013 0.000 0.867 24 S HN 0.614 nan 8.310 nan 0.000 0.449 25 Q N 0.612 120.417 119.800 0.008 0.000 2.244 25 Q HA 0.414 4.752 4.340 -0.003 0.000 0.239 25 Q C -0.582 175.418 176.000 0.001 0.000 0.890 25 Q CA 0.073 55.879 55.803 0.004 0.000 0.964 25 Q CB -0.428 28.314 28.738 0.006 0.000 1.076 25 Q HN 0.460 nan 8.270 nan 0.000 0.447 26 I N 2.045 122.614 120.570 -0.001 0.000 2.468 26 I HA 0.215 4.384 4.170 -0.003 0.000 0.284 26 I C -0.464 175.647 176.117 -0.011 0.000 1.038 26 I CA -1.243 60.052 61.300 -0.008 0.000 1.083 26 I CB 1.621 39.615 38.000 -0.010 0.000 1.223 26 I HN -0.075 nan 8.210 nan 0.000 0.443 27 K N 6.739 127.130 120.400 -0.015 0.000 2.438 27 K HA -0.095 4.223 4.320 -0.003 0.000 0.270 27 K C 0.686 177.276 176.600 -0.016 0.000 1.095 27 K CA 0.558 56.836 56.287 -0.016 0.000 1.174 27 K CB -0.134 32.352 32.500 -0.023 0.000 0.830 27 K HN 0.560 nan 8.250 nan 0.000 0.487 28 R N 0.639 121.136 120.500 -0.006 0.000 3.610 28 R HA -0.259 4.079 4.340 -0.003 0.000 0.274 28 R C 1.427 177.727 176.300 0.001 0.000 1.123 28 R CA 0.540 56.641 56.100 0.001 0.000 0.747 28 R CB -2.124 28.177 30.300 0.001 0.000 1.149 28 R HN 0.931 nan 8.270 nan 0.000 0.471 29 G N 1.613 110.411 108.800 -0.004 0.000 2.514 29 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.217 29 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.217 29 G C 0.881 175.781 174.900 -0.000 0.000 1.198 29 G CA 1.574 46.670 45.100 -0.006 0.000 0.780 29 G HN 0.544 nan 8.290 nan 0.000 0.565 30 D N 0.989 121.391 120.400 0.004 0.000 2.133 30 D HA -0.131 4.507 4.640 -0.003 0.000 0.192 30 D C 2.203 178.503 176.300 0.000 0.000 1.001 30 D CA 1.507 55.508 54.000 0.002 0.000 0.844 30 D CB -0.450 40.354 40.800 0.006 0.000 0.944 30 D HN 0.523 nan 8.370 nan 0.000 0.447 31 E N 0.218 120.433 120.200 0.026 0.000 2.077 31 E HA -0.138 4.211 4.350 -0.003 0.000 0.193 31 E C 2.340 178.988 176.600 0.080 0.000 0.989 31 E CA 0.672 57.118 56.400 0.077 0.000 0.800 31 E CB -0.195 29.565 29.700 0.100 0.000 0.746 31 E HN 0.392 nan 8.360 nan 0.000 0.452 32 I N 1.353 121.946 120.570 0.037 0.000 2.090 32 I HA -0.311 3.857 4.170 -0.003 0.000 0.236 32 I C 2.881 179.001 176.117 0.005 0.000 1.064 32 I CA 1.201 62.514 61.300 0.023 0.000 1.324 32 I CB -0.448 37.545 38.000 -0.011 0.000 1.044 32 I HN 0.101 nan 8.210 nan 0.000 0.399 33 Q N 1.354 121.145 119.800 -0.014 0.000 2.217 33 Q HA -0.273 4.065 4.340 -0.003 0.000 0.209 33 Q C 2.084 178.051 176.000 -0.055 0.000 0.988 33 Q CA 2.332 58.120 55.803 -0.026 0.000 0.878 33 Q CB -0.123 28.604 28.738 -0.018 0.000 0.909 33 Q HN 0.595 nan 8.270 nan 0.000 0.424 34 A N -0.106 122.657 122.820 -0.096 0.000 1.855 34 A HA -0.123 4.196 4.320 -0.003 0.000 0.213 34 A C 1.741 179.126 177.584 -0.332 0.000 1.195 34 A CA 1.260 53.155 52.037 -0.238 0.000 0.610 34 A CB -0.516 18.280 19.000 -0.341 0.000 0.837 34 A HN 0.494 nan 8.150 nan 0.000 0.444 35 H N -2.184 116.885 119.070 -0.002 0.000 2.639 35 H HA 0.103 4.659 4.556 -0.001 0.000 0.267 35 H C 1.882 177.209 175.328 -0.001 0.000 0.958 35 H CA 0.992 57.040 56.048 0.000 0.000 1.221 35 H CB 0.135 29.897 29.762 0.001 0.000 1.446 35 H HN 0.531 nan 8.280 nan 0.000 0.512 36 c N 0.140 118.793 118.600 0.087 0.000 2.513 36 c HA 0.171 4.739 4.570 -0.003 0.000 0.292 36 c C 2.458 176.557 174.090 0.014 0.000 1.359 36 c CA 0.076 56.433 56.329 0.047 0.000 1.778 36 c CB -0.331 42.194 42.510 0.026 0.000 2.180 36 c HN 0.312 nan 8.230 nan 0.000 0.509 37 L N 0.050 121.270 121.223 -0.006 0.000 2.640 37 L HA 0.156 4.495 4.340 -0.003 0.000 0.230 37 L C 0.336 177.188 176.870 -0.029 0.000 1.123 37 L CA 0.652 55.479 54.840 -0.022 0.000 0.900 37 L CB -0.188 41.855 42.059 -0.027 0.000 1.146 37 L HN 0.216 nan 8.230 nan 0.000 0.484 38 T N 1.489 116.025 114.554 -0.030 0.000 2.856 38 T HA 0.317 4.665 4.350 -0.003 0.000 0.283 38 T C -2.484 172.203 174.700 -0.021 0.000 1.008 38 T CA -1.204 60.874 62.100 -0.036 0.000 0.997 38 T CB 2.065 70.898 68.868 -0.059 0.000 0.992 38 T HN -0.157 nan 8.240 nan 0.000 0.454 39 P HA 0.292 nan 4.420 nan 0.000 0.237 39 P C -0.130 177.175 177.300 0.008 0.000 1.788 39 P CA -0.094 63.004 63.100 -0.004 0.000 1.061 39 P CB -0.041 31.652 31.700 -0.013 0.000 1.967 40 A N 3.671 126.506 122.820 0.024 0.000 3.819 40 A HA 0.158 4.476 4.320 -0.003 0.000 0.178 40 A C 0.433 178.057 177.584 0.067 0.000 1.817 40 A CA 0.129 52.194 52.037 0.047 0.000 1.119 40 A CB -0.762 18.286 19.000 0.080 0.000 1.166 40 A HN 0.275 nan 8.150 nan 0.000 0.392 41 E N 0.698 120.960 120.200 0.103 0.000 2.413 41 E HA 0.242 4.590 4.350 -0.003 0.000 0.263 41 E C 0.425 177.058 176.600 0.055 0.000 1.015 41 E CA 0.786 57.230 56.400 0.074 0.000 0.916 41 E CB 0.204 29.945 29.700 0.069 0.000 0.947 41 E HN 0.525 nan 8.360 nan 0.000 0.440 42 T N -0.125 114.455 114.554 0.043 0.000 3.406 42 T HA 0.116 4.464 4.350 -0.003 0.000 0.244 42 T C -0.186 174.538 174.700 0.040 0.000 0.949 42 T CA -0.489 61.635 62.100 0.040 0.000 0.926 42 T CB -0.897 67.991 68.868 0.033 0.000 1.089 42 T HN 0.545 nan 8.240 nan 0.000 0.604 43 E N -0.632 119.593 120.200 0.041 0.000 2.392 43 E HA 0.386 4.735 4.350 -0.003 0.000 0.279 43 E C 0.499 177.122 176.600 0.039 0.000 0.964 43 E CA -1.098 55.324 56.400 0.038 0.000 0.777 43 E CB 1.649 31.365 29.700 0.026 0.000 1.249 43 E HN 0.005 nan 8.360 nan 0.000 0.449 44 V N -0.379 119.560 119.914 0.042 0.000 2.809 44 V HA -0.155 3.963 4.120 -0.003 0.000 0.256 44 V C 1.763 177.869 176.094 0.020 0.000 1.080 44 V CA 1.983 64.308 62.300 0.041 0.000 1.102 44 V CB -1.091 30.762 31.823 0.051 0.000 0.705 44 V HN 0.788 nan 8.190 nan 0.000 0.475 45 T N 1.220 115.779 114.554 0.009 0.000 2.564 45 T HA -0.313 4.035 4.350 -0.003 0.000 0.264 45 T C 1.741 176.422 174.700 -0.033 0.000 1.100 45 T CA 2.794 64.888 62.100 -0.010 0.000 1.171 45 T CB -0.422 68.438 68.868 -0.014 0.000 0.863 45 T HN 0.630 nan 8.240 nan 0.000 0.430 46 E N 0.043 120.206 120.200 -0.062 0.000 2.023 46 E HA -0.109 4.239 4.350 -0.003 0.000 0.196 46 E C 2.451 178.993 176.600 -0.096 0.000 1.003 46 E CA 1.190 57.503 56.400 -0.145 0.000 0.809 46 E CB -1.022 28.508 29.700 -0.284 0.000 0.755 46 E HN 0.589 nan 8.360 nan 0.000 0.449 47 c N 0.501 119.087 118.600 -0.022 0.000 2.440 47 c HA 0.056 4.625 4.570 -0.003 0.000 0.278 47 c C 2.737 176.837 174.090 0.016 0.000 1.295 47 c CA 0.999 57.341 56.329 0.022 0.000 1.738 47 c CB -1.143 41.400 42.510 0.055 0.000 1.987 47 c HN 0.461 nan 8.230 nan 0.000 0.492 48 A N 0.541 123.372 122.820 0.018 0.000 1.908 48 A HA 0.034 4.352 4.320 -0.003 0.000 0.218 48 A C 2.457 180.063 177.584 0.036 0.000 1.181 48 A CA 2.196 54.254 52.037 0.035 0.000 0.627 48 A CB -1.471 17.543 19.000 0.022 0.000 0.818 48 A HN 0.726 nan 8.150 nan 0.000 0.445 49 G N -0.617 108.186 108.800 0.005 0.000 2.534 49 G HA2 0.022 3.980 3.960 -0.003 0.000 0.217 49 G HA3 0.022 3.980 3.960 -0.003 0.000 0.217 49 G C 1.382 176.283 174.900 0.001 0.000 1.128 49 G CA 0.932 46.032 45.100 0.001 0.000 0.784 49 G HN 0.518 nan 8.290 nan 0.000 0.542 50 I N -0.114 120.452 120.570 -0.005 0.000 2.703 50 I HA 0.073 4.241 4.170 -0.003 0.000 0.259 50 I C 2.443 178.552 176.117 -0.014 0.000 1.151 50 I CA 0.289 61.584 61.300 -0.007 0.000 1.470 50 I CB -0.094 37.907 38.000 0.002 0.000 1.112 50 I HN 0.066 nan 8.210 nan 0.000 0.437 51 L N 0.724 121.939 121.223 -0.012 0.000 2.093 51 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 51 L C 2.596 179.461 176.870 -0.009 0.000 1.085 51 L CA 1.055 55.848 54.840 -0.078 0.000 0.755 51 L CB -0.455 41.554 42.059 -0.084 0.000 0.904 51 L HN 0.142 nan 8.230 nan 0.000 0.435 52 K N 0.649 121.135 120.400 0.144 0.000 2.063 52 K HA -0.239 4.079 4.320 -0.003 0.000 0.208 52 K C 1.710 178.373 176.600 0.105 0.000 1.048 52 K CA 1.896 58.311 56.287 0.215 0.000 0.928 52 K CB -0.353 32.220 32.500 0.121 0.000 0.713 52 K HN 0.217 nan 8.250 nan 0.000 0.442 53 D N -0.740 119.684 120.400 0.040 0.000 2.084 53 D HA -0.114 4.525 4.640 -0.003 0.000 0.196 53 D C 1.704 177.999 176.300 -0.007 0.000 0.985 53 D CA 1.638 55.646 54.000 0.014 0.000 0.826 53 D CB -0.038 40.764 40.800 0.002 0.000 0.978 53 D HN 0.032 nan 8.370 nan 0.000 0.456 54 V N 0.309 120.201 119.914 -0.038 0.000 2.270 54 V HA -0.154 3.964 4.120 -0.003 0.000 0.245 54 V C 2.409 178.435 176.094 -0.114 0.000 1.043 54 V CA 0.984 63.241 62.300 -0.072 0.000 1.014 54 V CB -0.540 31.229 31.823 -0.089 0.000 0.645 54 V HN 0.241 nan 8.190 nan 0.000 0.447 55 L N 0.166 121.264 121.223 -0.208 0.000 2.456 55 L HA -0.015 4.323 4.340 -0.003 0.000 0.224 55 L C 2.354 179.163 176.870 -0.103 0.000 1.148 55 L CA 1.427 56.064 54.840 -0.338 0.000 0.825 55 L CB -1.100 40.339 42.059 -1.034 0.000 0.937 55 L HN 0.272 nan 8.230 nan 0.000 0.450 56 S N -1.210 114.502 115.700 0.021 0.000 2.439 56 S HA -0.020 4.448 4.470 -0.003 0.000 0.224 56 S C 1.834 176.437 174.600 0.005 0.000 1.029 56 S CA 0.486 58.727 58.200 0.068 0.000 0.946 56 S CB 0.209 63.460 63.200 0.085 0.000 0.797 56 S HN 0.413 nan 8.310 nan 0.000 0.504 57 K N 0.987 121.377 120.400 -0.017 0.000 2.167 57 K HA 0.104 4.422 4.320 -0.003 0.000 0.203 57 K C 0.321 176.897 176.600 -0.039 0.000 1.052 57 K CA 0.634 56.907 56.287 -0.023 0.000 0.956 57 K CB 0.075 32.562 32.500 -0.022 0.000 0.735 57 K HN 0.137 nan 8.250 nan 0.000 0.451 58 N N 0.196 118.857 118.700 -0.067 0.000 2.599 58 N HA 0.042 4.781 4.740 -0.003 0.000 0.283 58 N C -0.524 174.890 175.510 -0.160 0.000 1.160 58 N CA -0.226 52.772 53.050 -0.088 0.000 0.869 58 N CB 1.148 39.601 38.487 -0.057 0.000 1.448 58 N HN -0.091 nan 8.380 nan 0.000 0.535 59 L N 2.722 123.802 121.223 -0.239 0.000 2.551 59 L HA 0.199 4.537 4.340 -0.003 0.000 0.228 59 L C 0.432 177.019 176.870 -0.472 0.000 1.153 59 L CA 1.297 55.914 54.840 -0.372 0.000 0.851 59 L CB -0.156 41.653 42.059 -0.416 0.000 0.959 59 L HN 0.636 nan 8.230 nan 0.000 0.451 60 H N -1.952 117.064 119.070 -0.091 0.000 2.784 60 H HA 0.137 4.693 4.556 -0.000 0.000 0.273 60 H C 1.437 176.707 175.328 -0.097 0.000 1.112 60 H CA 0.325 56.319 56.048 -0.090 0.000 1.162 60 H CB 0.410 30.134 29.762 -0.065 0.000 1.586 60 H HN 0.440 nan 8.280 nan 0.000 0.548 61 E N 1.677 121.857 120.200 -0.034 0.000 2.086 61 E HA -0.151 4.197 4.350 -0.003 0.000 0.200 61 E C 1.646 178.212 176.600 -0.057 0.000 1.012 61 E CA 1.035 57.405 56.400 -0.050 0.000 0.812 61 E CB -0.084 29.566 29.700 -0.084 0.000 0.743 61 E HN 0.361 nan 8.360 nan 0.000 0.453 62 L N 0.561 121.733 121.223 -0.085 0.000 2.351 62 L HA -0.249 4.089 4.340 -0.003 0.000 0.220 62 L C 2.449 179.276 176.870 -0.071 0.000 1.127 62 L CA 1.146 55.935 54.840 -0.085 0.000 0.786 62 L CB -0.524 41.472 42.059 -0.105 0.000 0.914 62 L HN 0.318 nan 8.230 nan 0.000 0.443 63 Q N -0.376 119.392 119.800 -0.053 0.000 2.369 63 Q HA -0.082 4.256 4.340 -0.003 0.000 0.206 63 Q C 2.163 178.122 176.000 -0.068 0.000 0.963 63 Q CA 1.075 56.837 55.803 -0.067 0.000 0.894 63 Q CB -0.147 28.554 28.738 -0.061 0.000 0.965 63 Q HN 0.609 nan 8.270 nan 0.000 0.475 64 G N 0.312 109.081 108.800 -0.052 0.000 2.813 64 G HA2 -0.024 3.935 3.960 -0.003 0.000 0.209 64 G HA3 -0.024 3.935 3.960 -0.003 0.000 0.209 64 G C 1.232 176.103 174.900 -0.048 0.000 1.150 64 G CA -0.032 45.043 45.100 -0.042 0.000 0.785 64 G HN 0.168 nan 8.290 nan 0.000 0.535 65 L N 0.262 121.444 121.223 -0.067 0.000 2.509 65 L HA 0.176 4.515 4.340 -0.003 0.000 0.222 65 L C 0.501 177.298 176.870 -0.121 0.000 1.123 65 L CA -0.286 54.509 54.840 -0.076 0.000 0.856 65 L CB -0.119 41.896 42.059 -0.073 0.000 0.985 65 L HN 0.079 nan 8.230 nan 0.000 0.456 66 c N 1.019 119.530 118.600 -0.147 0.000 2.499 66 c HA 0.111 4.680 4.570 -0.003 0.000 0.386 66 c C 1.614 175.560 174.090 -0.239 0.000 1.293 66 c CA -0.646 55.546 56.329 -0.227 0.000 1.884 66 c CB 0.011 42.379 42.510 -0.236 0.000 2.509 66 c HN 0.426 nan 8.230 nan 0.000 0.566 67 N N 0.851 119.316 118.700 -0.393 0.000 2.376 67 N HA 0.070 4.808 4.740 -0.003 0.000 0.177 67 N C -0.052 175.197 175.510 -0.436 0.000 1.024 67 N CA 0.731 53.522 53.050 -0.432 0.000 0.893 67 N CB 0.178 38.223 38.487 -0.737 0.000 0.980 67 N HN 0.539 nan 8.380 nan 0.000 0.439 68 V N 0.035 119.714 119.914 -0.392 0.000 2.925 68 V HA 0.365 4.483 4.120 -0.003 0.000 0.311 68 V C -0.818 175.084 176.094 -0.320 0.000 1.104 68 V CA -1.041 61.141 62.300 -0.197 0.000 0.954 68 V CB 2.592 34.470 31.823 0.092 0.000 1.022 68 V HN -0.054 nan 8.190 nan 0.000 0.427 69 K N 3.040 123.279 120.400 -0.268 0.000 2.507 69 K HA 0.450 4.768 4.320 -0.003 0.000 0.251 69 K C -1.372 175.052 176.600 -0.293 0.000 0.943 69 K CA -0.576 55.483 56.287 -0.380 0.000 0.794 69 K CB 1.503 33.855 32.500 -0.246 0.000 1.188 69 K HN 0.723 nan 8.250 nan 0.000 0.428 70 N N 4.285 122.723 118.700 -0.436 0.000 2.483 70 N HA 0.199 4.937 4.740 -0.003 0.000 0.267 70 N C -1.714 173.684 175.510 -0.187 0.000 0.998 70 N CA -0.424 52.529 53.050 -0.161 0.000 0.918 70 N CB 1.355 39.941 38.487 0.166 0.000 1.215 70 N HN 0.698 nan 8.380 nan 0.000 0.500 71 K N 2.951 123.285 120.400 -0.110 0.000 2.259 71 K HA 0.623 4.941 4.320 -0.003 0.000 0.252 71 K C -0.569 175.997 176.600 -0.057 0.000 0.936 71 K CA -0.783 55.444 56.287 -0.099 0.000 0.810 71 K CB 1.672 34.115 32.500 -0.095 0.000 1.143 71 K HN 0.427 nan 8.250 nan 0.000 0.427 72 M N 0.210 119.775 119.600 -0.058 0.000 2.530 72 M HA 0.535 5.013 4.480 -0.003 0.000 0.307 72 M C -0.371 175.896 176.300 -0.054 0.000 1.161 72 M CA -0.950 54.323 55.300 -0.045 0.000 0.903 72 M CB 2.153 34.730 32.600 -0.039 0.000 1.711 72 M HN 0.667 nan 8.290 nan 0.000 0.451 73 G N 1.458 110.230 108.800 -0.046 0.000 2.327 73 G HA2 0.516 4.474 3.960 -0.003 0.000 0.302 73 G HA3 0.516 4.474 3.960 -0.003 0.000 0.302 73 G C -1.148 173.712 174.900 -0.066 0.000 1.113 73 G CA -0.592 44.472 45.100 -0.059 0.000 0.921 73 G HN 0.722 nan 8.290 nan 0.000 0.425 74 V N 4.772 124.623 119.914 -0.105 0.000 2.513 74 V HA 0.653 4.771 4.120 -0.003 0.000 0.299 74 V C -2.367 173.647 176.094 -0.133 0.000 1.035 74 V CA -2.457 59.784 62.300 -0.099 0.000 0.889 74 V CB 2.591 34.355 31.823 -0.097 0.000 0.988 74 V HN 0.525 nan 8.190 nan 0.000 0.440 75 P HA 0.108 nan 4.420 nan 0.000 0.268 75 P C -1.139 176.194 177.300 0.054 0.000 1.205 75 P CA 0.192 63.297 63.100 0.007 0.000 0.771 75 P CB 0.325 32.054 31.700 0.049 0.000 0.858 76 W N 2.869 124.190 121.300 0.036 0.000 2.485 76 W HA 0.251 4.909 4.660 -0.004 0.000 0.315 76 W C -0.428 176.120 176.519 0.048 0.000 1.304 76 W CA -0.386 56.987 57.345 0.045 0.000 1.345 76 W CB 0.508 29.984 29.460 0.027 0.000 1.368 76 W HN 0.068 nan 8.180 nan 0.000 0.497 77 V N 4.795 124.945 119.914 0.394 0.000 2.394 77 V HA 0.212 4.330 4.120 -0.003 0.000 0.282 77 V C 0.281 176.511 176.094 0.227 0.000 1.031 77 V CA -0.492 61.952 62.300 0.240 0.000 0.881 77 V CB 1.362 33.288 31.823 0.172 0.000 0.982 77 V HN 0.456 nan 8.190 nan 0.000 0.451 78 S N 3.913 119.691 115.700 0.130 0.000 2.617 78 S HA 0.652 5.120 4.470 -0.003 0.000 0.283 78 S C -0.514 174.122 174.600 0.059 0.000 1.189 78 S CA -0.517 57.724 58.200 0.068 0.000 1.036 78 S CB 1.578 64.778 63.200 -0.000 0.000 1.014 78 S HN 0.475 nan 8.310 nan 0.000 0.522 79 V N 5.085 125.026 119.914 0.045 0.000 2.315 79 V HA 0.279 4.397 4.120 -0.003 0.000 0.265 79 V C 0.719 176.821 176.094 0.013 0.000 1.019 79 V CA -0.604 61.719 62.300 0.038 0.000 0.824 79 V CB 0.793 32.649 31.823 0.055 0.000 1.072 79 V HN 0.856 nan 8.190 nan 0.000 0.448 80 E N 1.886 122.087 120.200 0.002 0.000 2.068 80 E HA -0.280 4.069 4.350 -0.003 0.000 0.207 80 E C 1.841 178.435 176.600 -0.010 0.000 1.032 80 E CA 2.049 58.442 56.400 -0.011 0.000 0.839 80 E CB 0.074 29.768 29.700 -0.011 0.000 0.758 80 E HN 0.830 nan 8.360 nan 0.000 0.457 81 E N 0.236 120.433 120.200 -0.004 0.000 2.108 81 E HA -0.206 4.143 4.350 -0.003 0.000 0.203 81 E C 2.117 178.712 176.600 -0.009 0.000 1.022 81 E CA 1.459 57.856 56.400 -0.006 0.000 0.823 81 E CB -0.253 29.446 29.700 -0.001 0.000 0.744 81 E HN 0.241 nan 8.360 nan 0.000 0.456 82 L N -1.369 119.852 121.223 -0.004 0.000 2.664 82 L HA 0.273 4.611 4.340 -0.003 0.000 0.233 82 L C 1.171 178.037 176.870 -0.007 0.000 1.113 82 L CA 0.174 55.010 54.840 -0.007 0.000 0.896 82 L CB 0.561 42.621 42.059 0.001 0.000 1.163 82 L HN 0.276 nan 8.230 nan 0.000 0.497 83 G N 0.940 109.735 108.800 -0.007 0.000 2.225 83 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.264 83 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.264 83 G C -0.044 174.862 174.900 0.010 0.000 1.060 83 G CA -0.172 44.917 45.100 -0.018 0.000 0.833 83 G HN 0.446 nan 8.290 nan 0.000 0.498 84 Q N 0.169 119.994 119.800 0.040 0.000 2.340 84 Q HA 0.432 4.770 4.340 -0.003 0.000 0.259 84 Q C -0.559 175.509 176.000 0.115 0.000 0.964 84 Q CA -0.622 55.246 55.803 0.108 0.000 0.900 84 Q CB 1.380 30.192 28.738 0.124 0.000 1.228 84 Q HN 0.288 nan 8.270 nan 0.000 0.449 85 E N 3.509 123.789 120.200 0.133 0.000 2.115 85 E HA 0.378 4.726 4.350 -0.003 0.000 0.282 85 E C -0.487 176.453 176.600 0.568 0.000 0.987 85 E CA -0.185 56.261 56.400 0.076 0.000 0.797 85 E CB 1.104 30.475 29.700 -0.548 0.000 1.086 85 E HN 0.511 nan 8.360 nan 0.000 0.397 86 I N 4.184 125.109 120.570 0.591 0.000 2.509 86 I HA 0.435 4.604 4.170 -0.003 0.000 0.293 86 I C 0.279 176.670 176.117 0.457 0.000 1.020 86 I CA -1.103 60.534 61.300 0.561 0.000 1.088 86 I CB 1.535 39.722 38.000 0.311 0.000 1.267 86 I HN 0.339 nan 8.210 nan 0.000 0.430 87 I N 1.909 122.659 120.570 0.301 0.000 2.474 87 I HA 0.739 4.907 4.170 -0.003 0.000 0.294 87 I C -0.541 175.617 176.117 0.068 0.000 1.005 87 I CA -0.325 61.008 61.300 0.056 0.000 1.113 87 I CB 2.108 39.981 38.000 -0.211 0.000 1.289 87 I HN 0.499 nan 8.210 nan 0.000 0.436 88 T N 3.114 117.689 114.554 0.036 0.000 2.903 88 T HA 0.870 5.218 4.350 -0.003 0.000 0.299 88 T C -0.572 174.134 174.700 0.010 0.000 1.093 88 T CA -0.294 61.825 62.100 0.032 0.000 1.002 88 T CB 1.850 70.748 68.868 0.050 0.000 1.127 88 T HN 1.230 nan 8.240 nan 0.000 0.488 89 G N 2.033 110.839 108.800 0.009 0.000 2.576 89 G HA2 0.573 4.531 3.960 -0.003 0.000 0.290 89 G HA3 0.573 4.531 3.960 -0.003 0.000 0.290 89 G C -1.876 173.026 174.900 0.004 0.000 1.442 89 G CA -0.863 44.236 45.100 -0.002 0.000 0.792 89 G HN 0.746 nan 8.290 nan 0.000 0.491 90 R N 0.711 121.206 120.500 -0.007 0.000 2.320 90 R HA 0.374 4.712 4.340 -0.003 0.000 0.319 90 R C 0.021 176.263 176.300 -0.096 0.000 0.969 90 R CA -0.593 55.500 56.100 -0.011 0.000 0.857 90 R CB 1.315 31.628 30.300 0.021 0.000 1.160 90 R HN 0.376 nan 8.270 nan 0.000 0.491 91 L N 4.920 126.005 121.223 -0.230 0.000 2.456 91 L HA 0.163 4.501 4.340 -0.003 0.000 0.272 91 L C -1.476 175.116 176.870 -0.464 0.000 1.189 91 L CA -1.456 53.166 54.840 -0.364 0.000 0.846 91 L CB 0.369 42.101 42.059 -0.545 0.000 1.111 91 L HN 0.318 nan 8.230 nan 0.000 0.475 92 P HA 0.079 nan 4.420 nan 0.000 0.231 92 P C -0.590 176.542 177.300 -0.281 0.000 1.811 92 P CA -0.398 62.620 63.100 -0.137 0.000 1.051 92 P CB -0.332 31.358 31.700 -0.017 0.000 1.951 93 F N 4.404 124.257 119.950 -0.162 0.000 2.612 93 F HA -0.006 4.519 4.527 -0.004 0.000 0.389 93 F C -0.226 175.277 175.800 -0.495 0.000 1.055 93 F CA -1.242 56.492 58.000 -0.443 0.000 1.232 93 F CB -0.472 38.446 39.000 -0.138 0.000 1.044 93 F HN 0.268 nan 8.300 nan 0.000 0.560 94 P HA -0.141 nan 4.420 nan 0.000 0.216 94 P C 0.425 177.548 177.300 -0.294 0.000 1.150 94 P CA 1.165 63.931 63.100 -0.558 0.000 0.837 94 P CB 0.486 31.646 31.700 -0.900 0.000 0.786 95 S N -2.114 113.449 115.700 -0.229 0.000 2.794 95 S HA 0.413 4.882 4.470 -0.003 0.000 0.299 95 S C -1.044 173.635 174.600 0.131 0.000 1.179 95 S CA -0.823 57.364 58.200 -0.021 0.000 0.838 95 S CB 1.224 64.431 63.200 0.011 0.000 1.206 95 S HN -0.218 nan 8.310 nan 0.000 0.523 96 V N 2.981 122.990 119.914 0.157 0.000 2.572 96 V HA 0.284 4.402 4.120 -0.003 0.000 0.291 96 V C 1.848 178.048 176.094 0.178 0.000 1.039 96 V CA 0.890 63.258 62.300 0.113 0.000 1.055 96 V CB 0.632 32.439 31.823 -0.027 0.000 0.969 96 V HN 1.086 nan 8.190 nan 0.000 0.482 97 G N 3.539 112.379 108.800 0.067 0.000 2.480 97 G HA2 0.289 4.247 3.960 -0.003 0.000 0.216 97 G HA3 0.289 4.247 3.960 -0.003 0.000 0.216 97 G C 0.637 175.547 174.900 0.015 0.000 1.200 97 G CA 1.001 46.098 45.100 -0.006 0.000 0.782 97 G HN 1.263 nan 8.290 nan 0.000 0.554 98 G N -2.775 106.004 108.800 -0.036 0.000 2.392 98 G HA2 0.457 4.415 3.960 -0.003 0.000 0.260 98 G HA3 0.457 4.415 3.960 -0.003 0.000 0.260 98 G C -1.435 173.415 174.900 -0.084 0.000 1.226 98 G CA 0.287 45.345 45.100 -0.069 0.000 0.913 98 G HN 0.382 nan 8.290 nan 0.000 0.483 99 T N 1.077 115.585 114.554 -0.078 0.000 2.906 99 T HA 0.579 4.927 4.350 -0.003 0.000 0.295 99 T C -1.973 172.689 174.700 -0.063 0.000 1.061 99 T CA -0.921 61.154 62.100 -0.042 0.000 1.000 99 T CB 2.599 71.489 68.868 0.037 0.000 1.103 99 T HN 0.152 nan 8.240 nan 0.000 0.486 100 P HA -0.088 nan 4.420 nan 0.000 0.218 100 P C 1.286 178.558 177.300 -0.047 0.000 1.146 100 P CA 0.680 63.737 63.100 -0.070 0.000 0.813 100 P CB 0.090 31.756 31.700 -0.056 0.000 0.778 101 V N -1.744 118.151 119.914 -0.031 0.000 3.141 101 V HA -0.097 4.021 4.120 -0.003 0.000 0.265 101 V C 1.018 177.084 176.094 -0.046 0.000 1.126 101 V CA 0.905 63.191 62.300 -0.024 0.000 1.141 101 V CB -1.347 30.475 31.823 -0.002 0.000 0.743 101 V HN 0.183 nan 8.190 nan 0.000 0.492 102 N N 0.071 118.729 118.700 -0.071 0.000 2.347 102 N HA 0.167 4.905 4.740 -0.003 0.000 0.253 102 N C 0.182 175.645 175.510 -0.078 0.000 1.274 102 N CA -0.200 52.787 53.050 -0.105 0.000 0.941 102 N CB 0.384 38.793 38.487 -0.130 0.000 1.200 102 N HN 0.142 nan 8.380 nan 0.000 0.514 103 D N -0.551 119.798 120.400 -0.085 0.000 2.390 103 D HA 0.376 5.014 4.640 -0.003 0.000 0.279 103 D C -0.296 175.971 176.300 -0.054 0.000 1.193 103 D CA -0.018 53.948 54.000 -0.056 0.000 1.112 103 D CB 0.058 40.828 40.800 -0.050 0.000 1.182 103 D HN 0.093 nan 8.370 nan 0.000 0.569 104 L N 0.071 121.266 121.223 -0.046 0.000 2.322 104 L HA 0.488 4.826 4.340 -0.003 0.000 0.269 104 L C -0.184 176.640 176.870 -0.076 0.000 1.012 104 L CA -0.935 53.875 54.840 -0.049 0.000 0.815 104 L CB 1.545 43.590 42.059 -0.022 0.000 1.295 104 L HN 0.021 nan 8.230 nan 0.000 0.438 105 V N 2.106 121.958 119.914 -0.102 0.000 2.513 105 V HA 0.604 4.722 4.120 -0.003 0.000 0.299 105 V C -0.427 175.605 176.094 -0.103 0.000 1.035 105 V CA -0.668 61.554 62.300 -0.129 0.000 0.889 105 V CB 1.613 33.315 31.823 -0.203 0.000 0.988 105 V HN 0.832 nan 8.190 nan 0.000 0.440 106 R N 5.971 126.424 120.500 -0.078 0.000 2.278 106 R HA 0.607 4.946 4.340 -0.003 0.000 0.322 106 R C -0.799 175.470 176.300 -0.051 0.000 1.058 106 R CA -0.424 55.646 56.100 -0.050 0.000 0.991 106 R CB 1.090 31.377 30.300 -0.022 0.000 1.140 106 R HN 0.827 nan 8.270 nan 0.000 0.518 107 V N 2.324 122.202 119.914 -0.059 0.000 2.644 107 V HA 0.494 4.612 4.120 -0.003 0.000 0.295 107 V C -0.499 175.596 176.094 0.002 0.000 1.053 107 V CA -1.038 61.239 62.300 -0.040 0.000 0.987 107 V CB 1.326 33.118 31.823 -0.051 0.000 1.006 107 V HN 0.508 nan 8.190 nan 0.000 0.472 108 L N 4.381 125.612 121.223 0.013 0.000 2.317 108 L HA 0.709 5.048 4.340 -0.003 0.000 0.281 108 L C -0.166 176.744 176.870 0.066 0.000 1.024 108 L CA -0.009 54.855 54.840 0.041 0.000 0.810 108 L CB 1.781 43.846 42.059 0.010 0.000 1.240 108 L HN 0.701 nan 8.230 nan 0.000 0.427 109 V N 4.625 124.624 119.914 0.142 0.000 2.540 109 V HA 0.631 4.750 4.120 -0.003 0.000 0.302 109 V C -0.653 175.594 176.094 0.255 0.000 1.035 109 V CA -0.777 61.639 62.300 0.193 0.000 0.873 109 V CB 2.076 34.040 31.823 0.234 0.000 0.992 109 V HN 0.415 nan 8.190 nan 0.000 0.428 110 V N 3.368 123.393 119.914 0.186 0.000 2.483 110 V HA 0.832 4.951 4.120 -0.003 0.000 0.297 110 V C 0.104 176.329 176.094 0.219 0.000 1.027 110 V CA -0.526 61.865 62.300 0.153 0.000 0.855 110 V CB 1.748 33.606 31.823 0.059 0.000 0.995 110 V HN 1.013 nan 8.190 nan 0.000 0.424 111 A N 4.870 127.862 122.820 0.288 0.000 2.318 111 A HA 0.957 5.275 4.320 -0.003 0.000 0.317 111 A C -0.337 177.478 177.584 0.386 0.000 1.159 111 A CA -0.444 51.834 52.037 0.402 0.000 0.799 111 A CB 1.048 20.350 19.000 0.504 0.000 1.194 111 A HN 1.026 nan 8.150 nan 0.000 0.479 112 E N 0.574 120.983 120.200 0.349 0.000 2.447 112 E HA 0.766 5.114 4.350 -0.003 0.000 0.279 112 E C -0.755 175.881 176.600 0.058 0.000 1.053 112 E CA -0.557 55.872 56.400 0.048 0.000 0.840 112 E CB 1.515 31.210 29.700 -0.008 0.000 1.409 112 E HN 1.035 nan 8.360 nan 0.000 0.461 113 S N 0.146 115.759 115.700 -0.144 0.000 2.643 113 S HA 0.437 4.905 4.470 -0.003 0.000 0.270 113 S C -1.064 173.469 174.600 -0.111 0.000 1.166 113 S CA -1.120 57.062 58.200 -0.030 0.000 0.815 113 S CB 1.036 64.299 63.200 0.105 0.000 1.139 113 S HN 0.490 nan 8.310 nan 0.000 0.472 114 N N 1.944 120.605 118.700 -0.064 0.000 2.508 114 N HA 0.234 4.972 4.740 -0.003 0.000 0.264 114 N C -0.127 175.181 175.510 -0.335 0.000 1.216 114 N CA 0.503 53.477 53.050 -0.127 0.000 0.943 114 N CB 1.141 39.592 38.487 -0.060 0.000 1.113 114 N HN 0.853 nan 8.380 nan 0.000 0.447 115 T N 0.322 114.632 114.554 -0.406 0.000 2.738 115 T HA 0.251 4.599 4.350 -0.003 0.000 0.293 115 T C -2.248 172.220 174.700 -0.388 0.000 0.913 115 T CA -1.342 60.321 62.100 -0.729 0.000 1.103 115 T CB 0.514 69.205 68.868 -0.295 0.000 0.880 115 T HN 0.290 nan 8.240 nan 0.000 0.526 116 P HA 0.165 nan 4.420 nan 0.000 0.276 116 P C 0.938 178.221 177.300 -0.027 0.000 1.243 116 P CA -0.437 62.611 63.100 -0.088 0.000 0.768 116 P CB 1.023 32.742 31.700 0.033 0.000 0.856 117 E N 2.112 122.305 120.200 -0.012 0.000 2.267 117 E HA -0.144 4.205 4.350 -0.003 0.000 0.197 117 E C -0.238 176.382 176.600 0.033 0.000 0.998 117 E CA 0.909 57.315 56.400 0.010 0.000 0.830 117 E CB -0.028 29.674 29.700 0.003 0.000 0.751 117 E HN 0.446 nan 8.360 nan 0.000 0.491 118 E N 2.138 122.362 120.200 0.039 0.000 2.092 118 E HA 0.175 4.523 4.350 -0.003 0.000 0.271 118 E C -0.787 175.866 176.600 0.088 0.000 0.919 118 E CA -0.420 56.010 56.400 0.050 0.000 0.760 118 E CB 1.488 31.207 29.700 0.030 0.000 1.106 118 E HN -0.045 nan 8.360 nan 0.000 0.408 119 T N 6.185 120.800 114.554 0.102 0.000 2.709 119 T HA 0.020 4.368 4.350 -0.003 0.000 0.269 119 T C -1.558 173.225 174.700 0.138 0.000 1.008 119 T CA -0.431 61.755 62.100 0.142 0.000 1.194 119 T CB -0.245 68.689 68.868 0.109 0.000 0.986 119 T HN 0.318 nan 8.240 nan 0.000 0.508 120 P HA 0.269 nan 4.420 nan 0.000 0.275 120 P C 0.986 178.367 177.300 0.135 0.000 1.266 120 P CA -0.528 62.671 63.100 0.165 0.000 0.793 120 P CB 1.026 32.897 31.700 0.285 0.000 1.074 121 E N 0.014 120.261 120.200 0.079 0.000 2.007 121 E HA -0.108 4.240 4.350 -0.003 0.000 0.194 121 E C 0.959 177.621 176.600 0.103 0.000 0.999 121 E CA 1.429 57.867 56.400 0.063 0.000 0.811 121 E CB -0.189 29.521 29.700 0.018 0.000 0.762 121 E HN 0.626 nan 8.360 nan 0.000 0.450 122 E N 1.288 121.576 120.200 0.146 0.000 2.239 122 E HA 0.232 4.581 4.350 -0.003 0.000 0.261 122 E C -0.433 176.362 176.600 0.325 0.000 1.016 122 E CA -0.446 56.069 56.400 0.191 0.000 0.882 122 E CB 0.689 30.488 29.700 0.165 0.000 1.190 122 E HN -0.078 nan 8.360 nan 0.000 0.415 123 E N 0.534 120.881 120.200 0.244 0.000 2.354 123 E HA 0.149 4.497 4.350 -0.003 0.000 0.269 123 E C -0.242 176.535 176.600 0.296 0.000 1.036 123 E CA -0.591 55.939 56.400 0.217 0.000 0.876 123 E CB 0.435 30.196 29.700 0.102 0.000 1.009 123 E HN 0.370 nan 8.360 nan 0.000 0.416 124 F N 3.484 123.403 119.950 -0.051 0.000 2.637 124 F HA -0.029 4.496 4.527 -0.003 0.000 0.372 124 F C -0.642 175.180 175.800 0.036 0.000 1.107 124 F CA 0.548 58.341 58.000 -0.346 0.000 1.325 124 F CB 0.123 38.767 39.000 -0.592 0.000 1.016 124 F HN 0.400 nan 8.300 nan 0.000 0.593 125 Y N 3.932 123.639 120.300 -0.989 0.000 2.521 125 Y HA 0.622 5.170 4.550 -0.003 0.000 0.332 125 Y C -1.837 173.640 175.900 -0.706 0.000 1.121 125 Y CA -0.761 56.976 58.100 -0.604 0.000 1.037 125 Y CB 1.231 39.622 38.460 -0.114 0.000 1.330 125 Y HN 0.923 nan 8.280 nan 0.000 0.452 126 A N 4.411 126.390 122.820 -1.402 0.000 2.540 126 A HA 0.577 4.895 4.320 -0.003 0.000 0.297 126 A C -2.809 174.247 177.584 -0.880 0.000 1.056 126 A CA -0.510 50.825 52.037 -1.170 0.000 0.700 126 A CB 0.914 19.378 19.000 -0.893 0.000 1.280 126 A HN 0.808 nan 8.150 nan 0.000 0.398 127 Y N 2.768 122.578 120.300 -0.816 0.000 2.376 127 Y HA 0.572 5.120 4.550 -0.003 0.000 0.326 127 Y C -0.983 174.619 175.900 -0.496 0.000 0.970 127 Y CA -0.726 57.035 58.100 -0.565 0.000 1.248 127 Y CB 1.460 39.749 38.460 -0.284 0.000 1.117 127 Y HN 0.562 nan 8.280 nan 0.000 0.476 128 V N 6.630 125.814 119.914 -1.217 0.000 2.532 128 V HA 0.486 4.604 4.120 -0.003 0.000 0.295 128 V C -0.660 174.844 176.094 -0.982 0.000 1.041 128 V CA -0.699 61.065 62.300 -0.893 0.000 0.926 128 V CB 1.529 32.909 31.823 -0.738 0.000 0.992 128 V HN 0.738 nan 8.190 nan 0.000 0.457 129 E N 4.786 124.652 120.200 -0.557 0.000 2.321 129 E HA 0.540 4.888 4.350 -0.003 0.000 0.278 129 E C -1.928 174.562 176.600 -0.183 0.000 0.902 129 E CA -0.889 55.276 56.400 -0.391 0.000 0.758 129 E CB 2.323 31.852 29.700 -0.285 0.000 1.213 129 E HN 0.502 nan 8.360 nan 0.000 0.426 130 L N 2.999 124.162 121.223 -0.100 0.000 2.276 130 L HA 0.329 4.667 4.340 -0.003 0.000 0.286 130 L C 0.066 176.970 176.870 0.057 0.000 1.024 130 L CA -0.686 54.157 54.840 0.005 0.000 0.826 130 L CB 1.303 43.374 42.059 0.020 0.000 1.211 130 L HN 0.562 nan 8.230 nan 0.000 0.422 131 Q N 2.270 122.092 119.800 0.037 0.000 2.274 131 Q HA 0.705 5.044 4.340 -0.003 0.000 0.260 131 Q C -0.793 175.256 176.000 0.081 0.000 0.974 131 Q CA -0.730 55.081 55.803 0.013 0.000 0.876 131 Q CB 2.274 30.995 28.738 -0.028 0.000 1.297 131 Q HN 0.594 nan 8.270 nan 0.000 0.446 132 T N -1.625 112.978 114.554 0.082 0.000 2.924 132 T HA 0.225 4.573 4.350 -0.003 0.000 0.291 132 T C 0.747 175.512 174.700 0.108 0.000 1.045 132 T CA -0.710 61.481 62.100 0.153 0.000 1.015 132 T CB 1.742 70.776 68.868 0.278 0.000 1.103 132 T HN 0.845 nan 8.240 nan 0.000 0.496 133 E N 0.051 120.331 120.200 0.134 0.000 2.164 133 E HA -0.195 4.153 4.350 -0.003 0.000 0.206 133 E C 1.291 177.945 176.600 0.090 0.000 1.032 133 E CA 1.575 58.036 56.400 0.102 0.000 0.832 133 E CB -0.102 29.665 29.700 0.111 0.000 0.742 133 E HN 0.637 nan 8.360 nan 0.000 0.460 134 L N -1.417 119.884 121.223 0.130 0.000 2.208 134 L HA 0.060 4.398 4.340 -0.003 0.000 0.196 134 L C 0.912 177.822 176.870 0.068 0.000 1.130 134 L CA 0.159 55.068 54.840 0.114 0.000 0.791 134 L CB -0.079 42.090 42.059 0.182 0.000 0.969 134 L HN 0.139 nan 8.230 nan 0.000 0.468 135 Y N 0.081 120.278 120.300 -0.171 0.000 2.457 135 Y HA 0.311 4.859 4.550 -0.004 0.000 0.333 135 Y C -0.501 175.136 175.900 -0.437 0.000 1.119 135 Y CA -0.990 56.878 58.100 -0.387 0.000 1.143 135 Y CB 1.570 39.625 38.460 -0.675 0.000 1.230 135 Y HN -0.156 nan 8.280 nan 0.000 0.469 136 T N 7.155 120.956 114.554 -1.255 0.000 2.788 136 T HA 0.359 4.707 4.350 -0.003 0.000 0.296 136 T C -1.180 172.752 174.700 -1.280 0.000 1.009 136 T CA -0.313 61.262 62.100 -0.875 0.000 0.949 136 T CB -0.467 68.118 68.868 -0.471 0.000 0.946 136 T HN 0.334 nan 8.240 nan 0.000 0.453 137 F N 2.339 121.930 119.950 -0.599 0.000 2.404 137 F HA 0.485 5.010 4.527 -0.003 0.000 0.359 137 F C 1.222 176.852 175.800 -0.283 0.000 1.134 137 F CA -0.796 57.011 58.000 -0.323 0.000 1.160 137 F CB 0.638 39.570 39.000 -0.114 0.000 1.186 137 F HN 0.577 nan 8.300 nan 0.000 0.526 138 G N 5.028 113.759 108.800 -0.114 0.000 2.415 138 G HA2 0.437 4.395 3.960 -0.003 0.000 0.317 138 G HA3 0.437 4.395 3.960 -0.003 0.000 0.317 138 G C -0.426 174.336 174.900 -0.231 0.000 1.152 138 G CA -0.695 44.293 45.100 -0.187 0.000 0.956 138 G HN 0.392 nan 8.290 nan 0.000 0.458 139 L N 3.563 124.471 121.223 -0.525 0.000 2.774 139 L HA 0.037 4.376 4.340 -0.003 0.000 0.279 139 L C 1.556 178.112 176.870 -0.523 0.000 1.137 139 L CA 0.351 54.804 54.840 -0.645 0.000 1.021 139 L CB -1.210 40.075 42.059 -1.291 0.000 1.366 139 L HN 0.677 nan 8.230 nan 0.000 0.471 140 S N 2.015 117.670 115.700 -0.075 0.000 2.546 140 S HA 0.164 4.632 4.470 -0.003 0.000 0.265 140 S C 0.898 175.655 174.600 0.261 0.000 1.190 140 S CA -0.277 58.006 58.200 0.139 0.000 1.014 140 S CB 0.961 64.245 63.200 0.141 0.000 1.087 140 S HN 0.542 nan 8.310 nan 0.000 0.525 141 D N 0.359 120.906 120.400 0.245 0.000 2.137 141 D HA 0.072 4.710 4.640 -0.003 0.000 0.202 141 D C 1.131 177.552 176.300 0.201 0.000 0.970 141 D CA 1.008 55.156 54.000 0.246 0.000 0.837 141 D CB -0.382 40.516 40.800 0.163 0.000 0.981 141 D HN 0.568 nan 8.370 nan 0.000 0.475 142 D N -0.371 120.123 120.400 0.157 0.000 2.384 142 D HA -0.066 4.572 4.640 -0.003 0.000 0.222 142 D C 0.737 177.127 176.300 0.149 0.000 0.976 142 D CA 0.649 54.724 54.000 0.124 0.000 0.915 142 D CB -0.194 40.664 40.800 0.097 0.000 0.896 142 D HN 0.222 nan 8.370 nan 0.000 0.523 143 N N -1.044 117.794 118.700 0.230 0.000 2.254 143 N HA 0.052 4.790 4.740 -0.003 0.000 0.190 143 N C -0.388 175.318 175.510 0.326 0.000 1.107 143 N CA -0.062 53.156 53.050 0.279 0.000 0.869 143 N CB 0.860 39.529 38.487 0.303 0.000 0.983 143 N HN -0.084 nan 8.380 nan 0.000 0.487 144 V N 1.621 121.686 119.914 0.251 0.000 2.585 144 V HA 0.027 4.146 4.120 -0.003 0.000 0.296 144 V C 1.276 177.362 176.094 -0.014 0.000 1.035 144 V CA 0.113 62.402 62.300 -0.018 0.000 1.084 144 V CB 1.140 32.916 31.823 -0.079 0.000 0.953 144 V HN 0.165 nan 8.190 nan 0.000 0.483 145 V N 1.490 121.374 119.914 -0.050 0.000 3.398 145 V HA 0.577 4.695 4.120 -0.003 0.000 0.298 145 V C -0.242 175.914 176.094 0.104 0.000 1.496 145 V CA -0.096 62.219 62.300 0.024 0.000 1.044 145 V CB -0.102 31.745 31.823 0.040 0.000 0.880 145 V HN 0.618 nan 8.190 nan 0.000 0.443 146 F N 0.849 120.685 119.950 -0.190 0.000 2.740 146 F HA 0.617 5.138 4.527 -0.010 0.000 0.312 146 F C -0.981 174.676 175.800 -0.238 0.000 1.121 146 F CA 0.504 58.396 58.000 -0.181 0.000 0.977 146 F CB 1.453 40.358 39.000 -0.159 0.000 1.265 146 F HN 0.208 nan 8.300 nan 0.000 0.443 147 T N 1.055 115.040 114.554 -0.948 0.000 2.932 147 T HA 0.822 5.171 4.350 -0.003 0.000 0.318 147 T C -1.124 173.080 174.700 -0.827 0.000 1.265 147 T CA -0.007 61.713 62.100 -0.634 0.000 1.036 147 T CB 1.499 70.139 68.868 -0.379 0.000 1.209 147 T HN 1.478 nan 8.240 nan 0.000 0.484 148 S N 0.817 116.257 115.700 -0.434 0.000 2.752 148 S HA 0.514 4.982 4.470 -0.003 0.000 0.284 148 S C 0.026 174.469 174.600 -0.262 0.000 1.189 148 S CA -0.706 57.300 58.200 -0.323 0.000 0.835 148 S CB 1.152 64.259 63.200 -0.155 0.000 1.192 148 S HN 0.583 nan 8.310 nan 0.000 0.506 149 D N 0.169 120.403 120.400 -0.277 0.000 2.116 149 D HA -0.080 4.558 4.640 -0.003 0.000 0.193 149 D C 0.034 175.793 176.300 -0.902 0.000 0.998 149 D CA 2.058 55.752 54.000 -0.510 0.000 0.836 149 D CB -0.246 40.292 40.800 -0.436 0.000 0.951 149 D HN 0.632 nan 8.370 nan 0.000 0.449 150 Y N -0.659 119.443 120.300 -0.329 0.000 2.578 150 Y HA 0.469 5.017 4.550 -0.003 0.000 0.317 150 Y C 0.172 175.579 175.900 -0.821 0.000 0.940 150 Y CA -0.406 57.214 58.100 -0.801 0.000 1.174 150 Y CB 0.620 38.748 38.460 -0.555 0.000 1.198 150 Y HN -0.200 nan 8.280 nan 0.000 0.597 151 M N 0.233 119.578 119.600 -0.425 0.000 2.449 151 M HA 0.474 4.952 4.480 -0.003 0.000 0.291 151 M C -1.777 174.518 176.300 -0.009 0.000 1.148 151 M CA 0.030 55.245 55.300 -0.141 0.000 0.925 151 M CB 2.038 34.633 32.600 -0.008 0.000 1.767 151 M HN 0.068 nan 8.290 nan 0.000 0.503 152 T N 2.471 117.011 114.554 -0.024 0.000 2.916 152 T HA 0.750 5.098 4.350 -0.003 0.000 0.305 152 T C -1.514 172.912 174.700 -0.457 0.000 1.119 152 T CA -0.560 61.334 62.100 -0.343 0.000 1.008 152 T CB 2.212 70.653 68.868 -0.711 0.000 1.129 152 T HN 0.441 nan 8.240 nan 0.000 0.480 153 V N 2.216 121.816 119.914 -0.524 0.000 2.577 153 V HA 0.600 4.718 4.120 -0.003 0.000 0.303 153 V C -0.938 174.907 176.094 -0.414 0.000 1.042 153 V CA -1.000 61.113 62.300 -0.311 0.000 0.872 153 V CB 1.854 33.633 31.823 -0.072 0.000 0.998 153 V HN 0.769 nan 8.190 nan 0.000 0.423 154 W N 4.016 125.328 121.300 0.022 0.000 2.736 154 W HA 0.763 5.424 4.660 0.001 0.000 0.355 154 W C -0.234 176.286 176.519 0.002 0.000 1.102 154 W CA -0.839 56.510 57.345 0.007 0.000 1.164 154 W CB 2.226 31.671 29.460 -0.025 0.000 1.422 154 W HN 0.508 nan 8.180 nan 0.000 0.572 155 M N 3.246 122.998 119.600 0.252 0.000 2.446 155 M HA 0.713 5.191 4.480 -0.003 0.000 0.294 155 M C -2.021 174.351 176.300 0.119 0.000 1.158 155 M CA -0.548 54.834 55.300 0.136 0.000 0.899 155 M CB 2.853 35.511 32.600 0.097 0.000 1.687 155 M HN 0.496 nan 8.290 nan 0.000 0.455 156 I N 3.212 123.820 120.570 0.064 0.000 2.752 156 I HA 0.278 4.447 4.170 -0.003 0.000 0.290 156 I C -1.768 174.343 176.117 -0.010 0.000 1.507 156 I CA -0.536 60.789 61.300 0.042 0.000 1.038 156 I CB 2.138 40.164 38.000 0.044 0.000 1.390 156 I HN 0.700 nan 8.210 nan 0.000 0.435 157 D N 8.237 128.639 120.400 0.004 0.000 2.264 157 D HA 0.584 5.222 4.640 -0.003 0.000 0.250 157 D C -0.528 175.732 176.300 -0.067 0.000 1.113 157 D CA 0.333 54.317 54.000 -0.026 0.000 0.871 157 D CB 1.944 42.748 40.800 0.008 0.000 1.167 157 D HN 0.329 nan 8.370 nan 0.000 0.447 158 I N 2.034 122.522 120.570 -0.136 0.000 2.619 158 I HA 0.206 4.374 4.170 -0.003 0.000 0.292 158 I C -2.558 173.522 176.117 -0.063 0.000 1.100 158 I CA -2.428 58.736 61.300 -0.227 0.000 1.043 158 I CB 2.805 40.485 38.000 -0.534 0.000 1.239 158 I HN -0.099 nan 8.210 nan 0.000 0.420 159 P HA 0.107 nan 4.420 nan 0.000 0.265 159 P C 0.176 177.494 177.300 0.029 0.000 1.222 159 P CA -0.048 63.125 63.100 0.122 0.000 0.767 159 P CB 0.471 32.335 31.700 0.273 0.000 0.801 160 K N 1.910 122.268 120.400 -0.071 0.000 2.107 160 K HA -0.235 4.084 4.320 -0.003 0.000 0.211 160 K C 1.924 178.447 176.600 -0.129 0.000 1.049 160 K CA 2.350 58.558 56.287 -0.131 0.000 0.927 160 K CB -0.570 31.844 32.500 -0.143 0.000 0.714 160 K HN 0.533 nan 8.250 nan 0.000 0.452 161 S N 0.290 115.904 115.700 -0.142 0.000 2.420 161 S HA -0.208 4.261 4.470 -0.003 0.000 0.237 161 S C 1.774 176.265 174.600 -0.182 0.000 1.023 161 S CA 1.245 59.335 58.200 -0.183 0.000 0.991 161 S CB -0.567 62.483 63.200 -0.250 0.000 0.792 161 S HN 0.276 nan 8.310 nan 0.000 0.488 162 Y N 1.728 121.983 120.300 -0.074 0.000 2.395 162 Y HA 0.209 4.757 4.550 -0.003 0.000 0.293 162 Y C 1.169 176.959 175.900 -0.183 0.000 1.123 162 Y CA -0.202 57.862 58.100 -0.061 0.000 1.227 162 Y CB -0.289 38.165 38.460 -0.010 0.000 1.012 162 Y HN 0.085 nan 8.280 nan 0.000 0.552 163 V N 2.390 122.209 119.914 -0.158 0.000 2.326 163 V HA 0.144 4.262 4.120 -0.003 0.000 0.249 163 V C -0.118 175.580 176.094 -0.659 0.000 1.114 163 V CA 0.111 62.121 62.300 -0.483 0.000 1.028 163 V CB -0.481 31.064 31.823 -0.464 0.000 1.170 163 V HN 0.231 nan 8.190 nan 0.000 0.494 164 D N 2.342 122.304 120.400 -0.729 0.000 2.865 164 D HA 0.199 4.837 4.640 -0.003 0.000 0.343 164 D C -0.887 175.475 176.300 0.103 0.000 1.372 164 D CA -0.449 53.339 54.000 -0.353 0.000 0.862 164 D CB 2.464 43.220 40.800 -0.073 0.000 1.425 164 D HN 0.092 nan 8.370 nan 0.000 0.501 165 V N 0.838 120.941 119.914 0.315 0.000 2.599 165 V HA 0.475 4.593 4.120 -0.003 0.000 0.300 165 V C 1.579 177.806 176.094 0.220 0.000 1.034 165 V CA 1.619 64.118 62.300 0.331 0.000 1.115 165 V CB 0.402 32.352 31.823 0.212 0.000 0.934 165 V HN 0.944 nan 8.190 nan 0.000 0.485 166 G N 3.923 112.856 108.800 0.221 0.000 2.796 166 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.198 166 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.198 166 G C 0.238 175.250 174.900 0.187 0.000 1.062 166 G CA 0.061 45.261 45.100 0.167 0.000 0.752 166 G HN 0.705 nan 8.290 nan 0.000 0.487 167 M N 2.129 121.875 119.600 0.244 0.000 2.238 167 M HA 0.644 5.122 4.480 -0.003 0.000 0.350 167 M C -0.255 176.198 176.300 0.254 0.000 1.321 167 M CA -0.093 55.355 55.300 0.247 0.000 1.097 167 M CB 0.744 33.489 32.600 0.241 0.000 1.713 167 M HN 0.395 nan 8.290 nan 0.000 0.455 168 L N 5.106 126.427 121.223 0.163 0.000 2.329 168 L HA 0.592 4.930 4.340 -0.003 0.000 0.279 168 L C -0.856 176.064 176.870 0.084 0.000 1.014 168 L CA -0.134 54.775 54.840 0.113 0.000 0.814 168 L CB 2.238 44.343 42.059 0.076 0.000 1.257 168 L HN 0.734 nan 8.230 nan 0.000 0.424 169 T N 4.637 119.228 114.554 0.062 0.000 2.794 169 T HA 0.509 4.857 4.350 -0.003 0.000 0.280 169 T C -0.723 173.979 174.700 0.004 0.000 0.987 169 T CA -0.432 61.684 62.100 0.026 0.000 0.993 169 T CB 1.002 69.887 68.868 0.029 0.000 0.939 169 T HN 0.546 nan 8.240 nan 0.000 0.449 170 R N 1.788 122.270 120.500 -0.029 0.000 2.514 170 R HA 0.680 5.018 4.340 -0.003 0.000 0.296 170 R C -1.659 174.603 176.300 -0.062 0.000 1.012 170 R CA -0.624 55.467 56.100 -0.015 0.000 0.897 170 R CB 1.121 31.423 30.300 0.003 0.000 1.184 170 R HN 0.720 nan 8.270 nan 0.000 0.440 171 A N 3.112 125.933 122.820 0.003 0.000 2.304 171 A HA 0.508 4.826 4.320 -0.003 0.000 0.314 171 A C -0.876 176.743 177.584 0.059 0.000 1.187 171 A CA -0.545 51.456 52.037 -0.059 0.000 0.810 171 A CB 1.723 20.755 19.000 0.053 0.000 1.183 171 A HN 0.633 nan 8.150 nan 0.000 0.487 172 T N 3.113 117.620 114.554 -0.078 0.000 2.758 172 T HA 0.633 4.981 4.350 -0.003 0.000 0.285 172 T C -0.725 173.982 174.700 0.011 0.000 0.981 172 T CA 0.209 62.391 62.100 0.136 0.000 0.965 172 T CB 0.026 69.012 68.868 0.196 0.000 0.927 172 T HN 0.381 nan 8.240 nan 0.000 0.448 173 F N 0.990 121.179 119.950 0.398 0.000 2.631 173 F HA 0.550 5.075 4.527 -0.004 0.000 0.350 173 F C 1.072 177.109 175.800 0.395 0.000 1.080 173 F CA -1.344 56.939 58.000 0.473 0.000 1.026 173 F CB 0.956 40.374 39.000 0.697 0.000 1.347 173 F HN 0.312 nan 8.300 nan 0.000 0.501 174 L N -0.225 121.384 121.223 0.643 0.000 2.616 174 L HA 0.283 4.621 4.340 -0.003 0.000 0.229 174 L C -0.297 176.605 176.870 0.054 0.000 1.110 174 L CA 0.366 55.380 54.840 0.289 0.000 0.884 174 L CB -0.128 42.076 42.059 0.241 0.000 1.115 174 L HN 0.497 nan 8.230 nan 0.000 0.481 175 E N -0.495 119.672 120.200 -0.055 0.000 2.449 175 E HA 0.253 4.601 4.350 -0.003 0.000 0.278 175 E C -0.970 175.200 176.600 -0.717 0.000 0.992 175 E CA -0.556 55.510 56.400 -0.556 0.000 0.807 175 E CB 1.071 30.112 29.700 -1.100 0.000 1.350 175 E HN -0.039 nan 8.360 nan 0.000 0.462 176 Q N 0.756 120.044 119.800 -0.854 0.000 3.135 176 Q HA 0.150 4.489 4.340 -0.003 0.000 0.344 176 Q C -0.813 175.016 176.000 -0.284 0.000 1.321 176 Q CA -0.391 54.742 55.803 -1.116 0.000 1.050 176 Q CB -0.267 27.712 28.738 -1.266 0.000 1.498 176 Q HN 0.254 nan 8.270 nan 0.000 0.503 177 W N 2.023 123.321 121.300 -0.003 0.000 2.477 177 W HA -0.034 4.626 4.660 -0.001 0.000 0.339 177 W C -1.979 174.621 176.519 0.135 0.000 1.195 177 W CA -1.019 56.392 57.345 0.110 0.000 1.324 177 W CB -0.359 29.224 29.460 0.206 0.000 1.170 177 W HN 0.274 nan 8.180 nan 0.000 0.570 178 P HA 0.211 nan 4.420 nan 0.000 0.280 178 P C 0.620 178.000 177.300 0.133 0.000 1.244 178 P CA 0.536 63.737 63.100 0.169 0.000 0.784 178 P CB 1.077 32.829 31.700 0.087 0.000 0.913 179 G N 2.032 110.885 108.800 0.088 0.000 2.187 179 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.261 179 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.261 179 G C 0.472 175.392 174.900 0.034 0.000 1.000 179 G CA 0.071 45.190 45.100 0.033 0.000 0.718 179 G HN 0.836 nan 8.290 nan 0.000 0.519 180 A N -0.005 122.860 122.820 0.074 0.000 2.511 180 A HA 0.606 4.924 4.320 -0.003 0.000 0.242 180 A C 0.648 178.206 177.584 -0.044 0.000 1.069 180 A CA 1.213 53.265 52.037 0.026 0.000 0.763 180 A CB 0.271 19.244 19.000 -0.045 0.000 1.001 180 A HN 1.535 nan 8.150 nan 0.000 0.498 181 K N 0.546 120.984 120.400 0.063 0.000 2.587 181 K HA 0.661 4.979 4.320 -0.003 0.000 0.276 181 K C -1.874 174.830 176.600 0.173 0.000 0.956 181 K CA -0.884 55.437 56.287 0.057 0.000 0.857 181 K CB 1.534 34.031 32.500 -0.004 0.000 1.431 181 K HN 0.297 nan 8.250 nan 0.000 0.420 182 V N 1.205 121.194 119.914 0.126 0.000 2.628 182 V HA 0.563 4.681 4.120 -0.003 0.000 0.306 182 V C -0.771 175.351 176.094 0.047 0.000 1.045 182 V CA -0.453 61.928 62.300 0.135 0.000 0.905 182 V CB 2.097 33.992 31.823 0.120 0.000 0.997 182 V HN 0.938 nan 8.190 nan 0.000 0.436 183 T N 3.055 117.636 114.554 0.046 0.000 2.876 183 T HA 0.610 4.959 4.350 -0.003 0.000 0.289 183 T C -0.893 173.807 174.700 -0.001 0.000 1.014 183 T CA -0.448 61.641 62.100 -0.019 0.000 0.986 183 T CB 1.922 70.763 68.868 -0.045 0.000 1.021 183 T HN 0.327 nan 8.240 nan 0.000 0.458 184 V N 3.946 123.839 119.914 -0.035 0.000 2.349 184 V HA 0.378 4.496 4.120 -0.003 0.000 0.284 184 V C -0.251 175.840 176.094 -0.005 0.000 1.014 184 V CA -0.652 61.660 62.300 0.020 0.000 0.826 184 V CB 1.142 33.023 31.823 0.097 0.000 1.009 184 V HN 0.869 nan 8.190 nan 0.000 0.431 185 M N 6.291 125.887 119.600 -0.007 0.000 2.105 185 M HA 0.519 4.998 4.480 -0.003 0.000 0.350 185 M C -0.767 175.548 176.300 0.026 0.000 1.308 185 M CA 0.227 55.511 55.300 -0.026 0.000 1.108 185 M CB 0.690 33.261 32.600 -0.048 0.000 1.622 185 M HN 0.438 nan 8.290 nan 0.000 0.468 186 I N 6.499 127.125 120.570 0.093 0.000 2.411 186 I HA 0.371 4.539 4.170 -0.003 0.000 0.284 186 I C -2.228 173.901 176.117 0.020 0.000 1.012 186 I CA -1.931 59.408 61.300 0.064 0.000 1.119 186 I CB 1.805 39.929 38.000 0.207 0.000 1.261 186 I HN 0.384 nan 8.210 nan 0.000 0.448 187 P HA 0.196 nan 4.420 nan 0.000 0.292 187 P C -0.517 176.716 177.300 -0.111 0.000 1.326 187 P CA -0.163 62.916 63.100 -0.035 0.000 0.787 187 P CB 0.978 32.653 31.700 -0.041 0.000 0.903 188 Y N 1.624 121.979 120.300 0.091 0.000 2.347 188 Y HA 0.028 4.576 4.550 -0.003 0.000 0.294 188 Y C 1.698 177.614 175.900 0.027 0.000 1.117 188 Y CA 1.080 59.175 58.100 -0.008 0.000 1.184 188 Y CB 0.521 39.024 38.460 0.072 0.000 1.047 188 Y HN 0.377 nan 8.280 nan 0.000 0.546 189 S N -1.362 114.516 115.700 0.297 0.000 2.569 189 S HA 0.241 4.709 4.470 -0.003 0.000 0.280 189 S C 0.998 175.707 174.600 0.183 0.000 1.111 189 S CA -0.201 58.139 58.200 0.233 0.000 0.887 189 S CB 1.368 64.740 63.200 0.287 0.000 1.095 189 S HN 0.225 nan 8.310 nan 0.000 0.476 190 S N 1.239 117.017 115.700 0.129 0.000 2.444 190 S HA -0.170 4.298 4.470 -0.003 0.000 0.244 190 S C 1.393 176.058 174.600 0.109 0.000 1.025 190 S CA 1.980 60.235 58.200 0.091 0.000 0.995 190 S CB -1.310 61.934 63.200 0.074 0.000 0.781 190 S HN 1.503 nan 8.310 nan 0.000 0.496 191 T N -3.299 111.355 114.554 0.168 0.000 3.084 191 T HA 0.462 4.811 4.350 -0.003 0.000 0.270 191 T C -0.419 174.449 174.700 0.279 0.000 1.008 191 T CA -0.719 61.492 62.100 0.185 0.000 0.900 191 T CB -0.330 68.646 68.868 0.179 0.000 1.084 191 T HN 0.309 nan 8.240 nan 0.000 0.538 192 F N 1.842 121.865 119.950 0.122 0.000 2.539 192 F HA 0.648 5.173 4.527 -0.002 0.000 0.318 192 F C -1.231 174.650 175.800 0.135 0.000 1.135 192 F CA -0.433 57.645 58.000 0.130 0.000 0.915 192 F CB 2.265 41.363 39.000 0.163 0.000 1.176 192 F HN -0.055 nan 8.300 nan 0.000 0.440 193 T N 5.060 119.187 114.554 -0.712 0.000 2.879 193 T HA 0.219 4.567 4.350 -0.003 0.000 0.290 193 T C -1.963 172.381 174.700 -0.594 0.000 0.993 193 T CA -0.322 61.520 62.100 -0.431 0.000 0.975 193 T CB 0.939 69.670 68.868 -0.229 0.000 0.981 193 T HN 0.599 nan 8.240 nan 0.000 0.439 194 W N 3.825 124.924 121.300 -0.334 0.000 2.475 194 W HA 0.591 5.249 4.660 -0.002 0.000 0.317 194 W C -1.095 175.397 176.519 -0.045 0.000 1.046 194 W CA -0.850 56.395 57.345 -0.167 0.000 1.215 194 W CB 0.801 30.362 29.460 0.169 0.000 1.335 194 W HN 0.593 nan 8.180 nan 0.000 0.471 195 c N 5.498 123.602 118.600 -0.827 0.000 2.264 195 c HA 0.673 5.241 4.570 -0.003 0.000 0.324 195 c C 0.904 174.276 174.090 -1.196 0.000 1.267 195 c CA -0.650 55.235 56.329 -0.740 0.000 1.618 195 c CB 0.013 42.261 42.510 -0.437 0.000 2.278 195 c HN 0.839 nan 8.230 nan 0.000 0.499 196 G N 2.763 110.992 108.800 -0.951 0.000 2.327 196 G HA2 0.487 4.445 3.960 -0.003 0.000 0.302 196 G HA3 0.487 4.445 3.960 -0.003 0.000 0.302 196 G C -0.699 174.006 174.900 -0.326 0.000 1.113 196 G CA 0.027 44.677 45.100 -0.749 0.000 0.921 196 G HN 0.808 nan 8.290 nan 0.000 0.425 197 E N 2.487 122.520 120.200 -0.279 0.000 2.212 197 E HA 0.508 4.856 4.350 -0.003 0.000 0.268 197 E C -0.935 175.600 176.600 -0.107 0.000 0.902 197 E CA -0.733 55.571 56.400 -0.161 0.000 0.779 197 E CB 1.581 31.185 29.700 -0.160 0.000 1.172 197 E HN 0.314 nan 8.360 nan 0.000 0.409 198 L N 3.295 124.475 121.223 -0.072 0.000 2.316 198 L HA 0.513 4.852 4.340 -0.003 0.000 0.280 198 L C 0.149 176.970 176.870 -0.083 0.000 1.006 198 L CA -0.761 54.038 54.840 -0.069 0.000 0.836 198 L CB 1.825 43.856 42.059 -0.047 0.000 1.221 198 L HN 0.601 nan 8.230 nan 0.000 0.418 199 G N 2.204 110.941 108.800 -0.105 0.000 2.343 199 G HA2 0.617 4.576 3.960 -0.003 0.000 0.319 199 G HA3 0.617 4.576 3.960 -0.003 0.000 0.319 199 G C -0.280 174.490 174.900 -0.217 0.000 1.126 199 G CA -0.385 44.637 45.100 -0.130 0.000 0.889 199 G HN 0.682 nan 8.290 nan 0.000 0.457 200 A N 2.413 125.027 122.820 -0.344 0.000 2.409 200 A HA 0.670 4.988 4.320 -0.003 0.000 0.262 200 A C 0.477 177.835 177.584 -0.377 0.000 1.113 200 A CA -0.338 51.315 52.037 -0.640 0.000 0.790 200 A CB -0.004 18.228 19.000 -1.280 0.000 1.046 200 A HN 1.088 nan 8.150 nan 0.000 0.496 201 I N -0.898 119.489 120.570 -0.305 0.000 3.294 201 I HA 0.611 4.780 4.170 -0.003 0.000 0.311 201 I C 0.076 176.242 176.117 0.081 0.000 1.111 201 I CA -1.012 60.250 61.300 -0.064 0.000 0.976 201 I CB 1.668 39.647 38.000 -0.035 0.000 1.260 201 I HN 0.428 nan 8.210 nan 0.000 0.474 202 S N 1.322 117.107 115.700 0.142 0.000 2.558 202 S HA 0.008 4.476 4.470 -0.003 0.000 0.288 202 S C 0.926 175.634 174.600 0.180 0.000 1.318 202 S CA -0.280 58.036 58.200 0.194 0.000 1.056 202 S CB 0.600 63.868 63.200 0.113 0.000 0.853 202 S HN 0.716 nan 8.310 nan 0.000 0.505 203 E N 2.070 122.394 120.200 0.208 0.000 2.086 203 E HA -0.305 4.043 4.350 -0.003 0.000 0.205 203 E C 2.208 178.871 176.600 0.104 0.000 1.027 203 E CA 1.932 58.433 56.400 0.168 0.000 0.830 203 E CB -0.221 29.548 29.700 0.115 0.000 0.751 203 E HN 0.899 nan 8.360 nan 0.000 0.456 204 E N 1.241 121.488 120.200 0.078 0.000 2.023 204 E HA -0.128 4.220 4.350 -0.003 0.000 0.196 204 E C 0.766 177.396 176.600 0.049 0.000 1.003 204 E CA 0.850 57.283 56.400 0.054 0.000 0.809 204 E CB -0.469 29.257 29.700 0.043 0.000 0.755 204 E HN -0.072 nan 8.360 nan 0.000 0.449 205 S N 1.472 117.202 115.700 0.050 0.000 2.574 205 S HA 0.145 4.613 4.470 -0.003 0.000 0.302 205 S C 0.187 174.805 174.600 0.030 0.000 1.270 205 S CA 0.154 58.376 58.200 0.037 0.000 1.040 205 S CB 0.410 63.631 63.200 0.036 0.000 0.767 205 S HN 0.583 nan 8.310 nan 0.000 0.494 206 A N 3.489 126.322 122.820 0.020 0.000 2.295 206 A HA 0.663 4.981 4.320 -0.003 0.000 0.318 206 A C -2.560 175.028 177.584 0.008 0.000 1.134 206 A CA -2.165 49.882 52.037 0.016 0.000 0.827 206 A CB -0.110 18.899 19.000 0.014 0.000 1.136 206 A HN 0.537 nan 8.150 nan 0.000 0.493 207 P HA 0.111 nan 4.420 nan 0.000 0.261 207 P C -0.948 176.347 177.300 -0.007 0.000 1.183 207 P CA 0.674 63.771 63.100 -0.005 0.000 0.761 207 P CB 0.216 31.915 31.700 -0.002 0.000 0.785 208 Q N 5.091 124.883 119.800 -0.014 0.000 2.571 208 Q HA 0.257 4.595 4.340 -0.003 0.000 0.243 208 Q C -1.989 174.000 176.000 -0.019 0.000 1.055 208 Q CA -1.848 53.946 55.803 -0.015 0.000 0.815 208 Q CB 1.074 29.804 28.738 -0.015 0.000 1.151 208 Q HN 0.410 nan 8.270 nan 0.000 0.519 209 P HA 0.037 nan 4.420 nan 0.000 0.288 209 P C -0.373 176.916 177.300 -0.017 0.000 1.291 209 P CA -0.208 62.883 63.100 -0.017 0.000 0.766 209 P CB 0.798 32.492 31.700 -0.011 0.000 1.242 210 S N -1.264 114.427 115.700 -0.016 0.000 2.704 210 S HA 0.351 4.819 4.470 -0.003 0.000 0.305 210 S C 0.057 174.641 174.600 -0.027 0.000 1.107 210 S CA -0.808 57.381 58.200 -0.018 0.000 0.993 210 S CB 0.551 63.746 63.200 -0.010 0.000 1.110 210 S HN 0.315 nan 8.310 nan 0.000 0.534 211 L N 2.674 123.874 121.223 -0.038 0.000 2.376 211 L HA 0.427 4.765 4.340 -0.003 0.000 0.250 211 L C -0.608 176.170 176.870 -0.153 0.000 1.335 211 L CA 0.333 55.140 54.840 -0.055 0.000 1.214 211 L CB -1.290 40.751 42.059 -0.029 0.000 1.395 211 L HN 0.699 nan 8.230 nan 0.000 0.424 212 S N 2.693 118.322 115.700 -0.118 0.000 2.498 212 S HA 0.891 5.359 4.470 -0.003 0.000 0.317 212 S C -0.084 174.457 174.600 -0.098 0.000 1.090 212 S CA -0.412 57.691 58.200 -0.162 0.000 1.089 212 S CB 1.532 64.693 63.200 -0.065 0.000 0.997 212 S HN 0.711 nan 8.310 nan 0.000 0.470 213 A N 2.906 125.659 122.820 -0.111 0.000 2.384 213 A HA 0.884 5.202 4.320 -0.003 0.000 0.312 213 A C -0.463 177.168 177.584 0.079 0.000 1.113 213 A CA -0.908 51.168 52.037 0.066 0.000 0.779 213 A CB 1.359 20.513 19.000 0.257 0.000 1.307 213 A HN 0.748 nan 8.150 nan 0.000 0.436 214 R N 0.666 121.211 120.500 0.075 0.000 2.476 214 R HA 0.581 4.919 4.340 -0.003 0.000 0.305 214 R C -1.393 174.932 176.300 0.041 0.000 0.965 214 R CA -0.009 56.122 56.100 0.051 0.000 0.867 214 R CB 1.572 31.894 30.300 0.036 0.000 1.176 214 R HN 0.752 nan 8.270 nan 0.000 0.447 215 S N 5.691 121.400 115.700 0.015 0.000 2.659 215 S HA 0.507 4.975 4.470 -0.003 0.000 0.312 215 S C -2.626 171.915 174.600 -0.100 0.000 1.114 215 S CA -1.566 56.617 58.200 -0.028 0.000 1.063 215 S CB 1.663 64.851 63.200 -0.020 0.000 0.996 215 S HN 0.521 nan 8.310 nan 0.000 0.478 216 P HA 0.170 nan 4.420 nan 0.000 0.280 216 P C 0.984 178.188 177.300 -0.160 0.000 1.386 216 P CA -0.382 62.610 63.100 -0.180 0.000 0.899 216 P CB 1.048 32.630 31.700 -0.198 0.000 1.098 217 V N 2.498 122.278 119.914 -0.223 0.000 2.515 217 V HA -0.160 3.959 4.120 -0.003 0.000 0.250 217 V C 1.306 177.347 176.094 -0.090 0.000 1.058 217 V CA 1.621 63.818 62.300 -0.172 0.000 1.064 217 V CB -0.784 30.867 31.823 -0.287 0.000 0.675 217 V HN 0.564 nan 8.190 nan 0.000 0.461 218 c N 1.678 120.234 118.600 -0.072 0.000 2.683 218 c HA 0.378 4.946 4.570 -0.003 0.000 0.371 218 c C 0.655 174.769 174.090 0.040 0.000 1.330 218 c CA -1.502 54.815 56.329 -0.020 0.000 1.664 218 c CB -1.722 40.787 42.510 -0.001 0.000 2.051 218 c HN 0.386 nan 8.230 nan 0.000 0.544 219 K N 2.177 122.587 120.400 0.016 0.000 2.448 219 K HA 0.026 4.344 4.320 -0.003 0.000 0.278 219 K C 0.577 177.154 176.600 -0.038 0.000 1.009 219 K CA 0.318 56.564 56.287 -0.067 0.000 0.995 219 K CB 0.203 32.647 32.500 -0.093 0.000 0.917 219 K HN 0.539 nan 8.250 nan 0.000 0.481 220 N N 1.775 120.409 118.700 -0.109 0.000 2.610 220 N HA -0.166 4.572 4.740 -0.003 0.000 0.271 220 N C 0.366 175.795 175.510 -0.134 0.000 1.146 220 N CA 0.801 53.774 53.050 -0.128 0.000 0.711 220 N CB -0.852 37.547 38.487 -0.147 0.000 0.883 220 N HN 0.715 nan 8.380 nan 0.000 0.548 221 S N -0.104 115.473 115.700 -0.205 0.000 2.500 221 S HA -0.056 4.412 4.470 -0.003 0.000 0.239 221 S C 2.030 176.406 174.600 -0.372 0.000 0.989 221 S CA 0.924 58.842 58.200 -0.469 0.000 0.951 221 S CB -0.096 62.464 63.200 -1.067 0.000 0.759 221 S HN 0.657 nan 8.310 nan 0.000 0.523 222 A N 2.664 125.352 122.820 -0.221 0.000 1.933 222 A HA -0.062 4.256 4.320 -0.003 0.000 0.218 222 A C 2.253 179.757 177.584 -0.133 0.000 1.175 222 A CA 1.370 53.326 52.037 -0.136 0.000 0.628 222 A CB -0.786 18.162 19.000 -0.086 0.000 0.814 222 A HN 0.574 nan 8.150 nan 0.000 0.444 223 R N -1.547 118.807 120.500 -0.242 0.000 2.211 223 R HA -0.190 4.148 4.340 -0.003 0.000 0.240 223 R C 0.585 176.615 176.300 -0.450 0.000 1.144 223 R CA 1.778 57.668 56.100 -0.349 0.000 0.992 223 R CB -0.281 29.601 30.300 -0.696 0.000 0.869 223 R HN 0.633 nan 8.270 nan 0.000 0.462 224 Y N -0.392 119.790 120.300 -0.198 0.000 2.485 224 Y HA 0.132 4.680 4.550 -0.003 0.000 0.260 224 Y C 2.093 177.987 175.900 -0.010 0.000 1.173 224 Y CA 0.258 58.184 58.100 -0.291 0.000 1.252 224 Y CB 0.544 38.773 38.460 -0.384 0.000 1.123 224 Y HN 0.142 nan 8.280 nan 0.000 0.524 225 S N -0.787 114.976 115.700 0.106 0.000 2.442 225 S HA -0.069 4.400 4.470 -0.003 0.000 0.236 225 S C 0.960 175.643 174.600 0.139 0.000 1.007 225 S CA 1.140 59.418 58.200 0.131 0.000 0.965 225 S CB -0.663 62.575 63.200 0.063 0.000 0.773 225 S HN 0.371 nan 8.310 nan 0.000 0.504 226 T N -1.657 112.987 114.554 0.149 0.000 2.778 226 T HA 0.568 4.916 4.350 -0.003 0.000 0.293 226 T C 0.461 175.290 174.700 0.215 0.000 1.144 226 T CA -0.175 62.002 62.100 0.128 0.000 1.010 226 T CB 1.289 70.177 68.868 0.034 0.000 1.325 226 T HN 0.164 nan 8.240 nan 0.000 0.515 227 S N -0.866 114.882 115.700 0.080 0.000 2.650 227 S HA 0.080 4.549 4.470 -0.003 0.000 0.219 227 S C 1.599 176.162 174.600 -0.063 0.000 0.960 227 S CA 0.035 58.221 58.200 -0.023 0.000 0.925 227 S CB -0.481 62.652 63.200 -0.111 0.000 0.775 227 S HN 0.788 nan 8.310 nan 0.000 0.525 228 K N 1.089 121.441 120.400 -0.080 0.000 2.059 228 K HA -0.152 4.167 4.320 -0.003 0.000 0.212 228 K C 0.591 177.019 176.600 -0.286 0.000 1.050 228 K CA 1.678 57.810 56.287 -0.258 0.000 0.927 228 K CB -0.291 31.933 32.500 -0.461 0.000 0.714 228 K HN 0.452 nan 8.250 nan 0.000 0.447 229 F N 0.375 120.372 119.950 0.079 0.000 2.732 229 F HA 0.085 4.611 4.527 -0.003 0.000 0.303 229 F C 1.976 177.823 175.800 0.078 0.000 1.110 229 F CA -0.491 57.557 58.000 0.081 0.000 1.355 229 F CB -0.416 38.629 39.000 0.075 0.000 1.081 229 F HN 0.134 nan 8.300 nan 0.000 0.565 230 C N 0.098 119.420 119.300 0.037 0.000 2.388 230 C HA -0.253 4.205 4.460 -0.003 0.000 0.277 230 C C 2.867 177.827 174.990 -0.050 0.000 1.210 230 C CA 1.454 60.328 59.018 -0.240 0.000 1.743 230 C CB -0.725 26.759 27.740 -0.425 0.000 2.047 230 C HN 0.415 nan 8.230 nan 0.000 0.458 231 E N 0.458 120.645 120.200 -0.023 0.000 2.070 231 E HA -0.168 4.180 4.350 -0.003 0.000 0.197 231 E C 2.056 178.688 176.600 0.053 0.000 1.004 231 E CA 1.483 57.887 56.400 0.006 0.000 0.805 231 E CB -0.284 29.416 29.700 -0.001 0.000 0.744 231 E HN 0.452 nan 8.360 nan 0.000 0.451 232 V N 1.220 121.201 119.914 0.111 0.000 2.343 232 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 232 V C 1.620 177.774 176.094 0.101 0.000 1.051 232 V CA 2.056 64.429 62.300 0.121 0.000 1.036 232 V CB -0.498 31.447 31.823 0.202 0.000 0.654 232 V HN 0.250 nan 8.190 nan 0.000 0.451 233 D N 0.180 120.667 120.400 0.145 0.000 2.264 233 D HA 0.038 4.677 4.640 -0.003 0.000 0.208 233 D C 1.730 178.101 176.300 0.117 0.000 0.966 233 D CA 1.311 55.405 54.000 0.157 0.000 0.864 233 D CB -0.028 40.960 40.800 0.313 0.000 0.933 233 D HN 0.583 nan 8.370 nan 0.000 0.499 234 G N 0.327 109.174 108.800 0.079 0.000 2.204 234 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.244 234 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.244 234 G C 0.100 175.032 174.900 0.052 0.000 1.062 234 G CA -0.022 45.109 45.100 0.053 0.000 0.798 234 G HN 0.355 nan 8.290 nan 0.000 0.496 235 c N 1.953 120.570 118.600 0.028 0.000 2.357 235 c HA 0.791 5.359 4.570 -0.003 0.000 0.300 235 c C 0.690 174.740 174.090 -0.067 0.000 1.074 235 c CA -0.021 56.311 56.329 0.005 0.000 1.566 235 c CB -0.700 41.818 42.510 0.013 0.000 1.791 235 c HN 0.942 nan 8.230 nan 0.000 0.415 236 T N -1.536 113.005 114.554 -0.023 0.000 2.896 236 T HA 0.637 4.985 4.350 -0.003 0.000 0.297 236 T C 0.917 175.615 174.700 -0.004 0.000 1.108 236 T CA 0.059 62.139 62.100 -0.032 0.000 1.004 236 T CB 1.600 70.449 68.868 -0.031 0.000 1.159 236 T HN 0.386 nan 8.240 nan 0.000 0.499 237 A N 0.757 123.574 122.820 -0.004 0.000 2.084 237 A HA -0.110 4.209 4.320 -0.003 0.000 0.221 237 A C 2.044 179.627 177.584 -0.002 0.000 1.161 237 A CA 1.607 53.646 52.037 0.004 0.000 0.653 237 A CB -0.827 18.173 19.000 0.000 0.000 0.802 237 A HN 0.866 nan 8.150 nan 0.000 0.457 238 E N 0.084 120.281 120.200 -0.004 0.000 1.998 238 E HA -0.163 4.185 4.350 -0.003 0.000 0.196 238 E C 2.147 178.748 176.600 0.001 0.000 1.003 238 E CA 1.888 58.287 56.400 -0.003 0.000 0.829 238 E CB -1.689 28.009 29.700 -0.003 0.000 0.777 238 E HN 0.715 nan 8.360 nan 0.000 0.460 239 T N -1.523 113.034 114.554 0.005 0.000 3.139 239 T HA 0.089 4.437 4.350 -0.003 0.000 0.267 239 T C 1.312 176.018 174.700 0.010 0.000 1.164 239 T CA 1.001 63.108 62.100 0.011 0.000 1.075 239 T CB -0.659 68.220 68.868 0.019 0.000 0.904 239 T HN 0.487 nan 8.240 nan 0.000 0.540 240 G N 2.043 110.845 108.800 0.005 0.000 2.225 240 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.264 240 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.264 240 G C 0.380 175.288 174.900 0.012 0.000 1.060 240 G CA -0.144 44.952 45.100 -0.007 0.000 0.833 240 G HN 0.637 nan 8.290 nan 0.000 0.498 241 M N -1.549 118.078 119.600 0.045 0.000 2.350 241 M HA -0.155 4.323 4.480 -0.003 0.000 0.190 241 M C 0.038 176.391 176.300 0.089 0.000 0.710 241 M CA 1.497 56.855 55.300 0.097 0.000 0.495 241 M CB -2.153 30.563 32.600 0.193 0.000 1.136 241 M HN 0.738 nan 8.290 nan 0.000 0.901 242 E N 0.356 120.597 120.200 0.068 0.000 2.244 242 E HA 0.504 4.853 4.350 -0.003 0.000 0.260 242 E C -0.108 176.532 176.600 0.066 0.000 0.884 242 E CA -0.684 55.754 56.400 0.063 0.000 0.777 242 E CB 1.706 31.430 29.700 0.040 0.000 1.197 242 E HN 0.169 nan 8.360 nan 0.000 0.416 243 K N 4.637 125.084 120.400 0.080 0.000 2.753 243 K HA 0.257 4.575 4.320 -0.003 0.000 0.185 243 K C -1.085 175.551 176.600 0.059 0.000 1.071 243 K CA -0.459 55.873 56.287 0.075 0.000 0.999 243 K CB 0.318 32.884 32.500 0.110 0.000 1.244 243 K HN 0.373 nan 8.250 nan 0.000 0.594 244 M N 1.855 121.478 119.600 0.039 0.000 2.217 244 M HA 0.303 4.782 4.480 -0.003 0.000 0.354 244 M C -0.268 176.038 176.300 0.010 0.000 1.225 244 M CA -0.002 55.311 55.300 0.022 0.000 1.137 244 M CB 0.645 33.252 32.600 0.012 0.000 1.576 244 M HN 0.497 nan 8.290 nan 0.000 0.461 245 S N 2.543 118.240 115.700 -0.005 0.000 2.542 245 S HA 0.722 5.190 4.470 -0.003 0.000 0.293 245 S C -0.684 173.888 174.600 -0.046 0.000 1.089 245 S CA -1.015 57.174 58.200 -0.018 0.000 0.961 245 S CB 2.199 65.389 63.200 -0.017 0.000 1.062 245 S HN 0.592 nan 8.310 nan 0.000 0.483 246 L N 1.916 123.110 121.223 -0.048 0.000 2.397 246 L HA 0.427 4.765 4.340 -0.003 0.000 0.271 246 L C 0.236 177.029 176.870 -0.129 0.000 1.148 246 L CA 0.144 54.940 54.840 -0.073 0.000 0.825 246 L CB 0.271 42.310 42.059 -0.034 0.000 1.117 246 L HN 0.860 nan 8.230 nan 0.000 0.456 247 L N 1.498 122.579 121.223 -0.237 0.000 2.577 247 L HA 0.197 4.535 4.340 -0.003 0.000 0.225 247 L C 0.452 177.083 176.870 -0.398 0.000 1.053 247 L CA 0.075 54.642 54.840 -0.457 0.000 0.866 247 L CB 0.089 41.602 42.059 -0.909 0.000 1.132 247 L HN 0.587 nan 8.230 nan 0.000 0.486 248 T N 3.218 117.631 114.554 -0.234 0.000 2.761 248 T HA 0.216 4.565 4.350 -0.003 0.000 0.296 248 T C -2.142 172.581 174.700 0.038 0.000 0.934 248 T CA -0.990 61.101 62.100 -0.015 0.000 1.091 248 T CB 0.786 69.663 68.868 0.014 0.000 0.896 248 T HN 0.012 nan 8.240 nan 0.000 0.515 249 P HA 0.095 nan 4.420 nan 0.000 0.274 249 P C 0.733 178.115 177.300 0.137 0.000 1.260 249 P CA -0.607 62.561 63.100 0.114 0.000 0.793 249 P CB 0.680 32.450 31.700 0.117 0.000 1.048 250 F N 0.825 120.783 119.950 0.013 0.000 2.216 250 F HA -0.025 4.500 4.527 -0.003 0.000 0.300 250 F C 2.233 178.040 175.800 0.012 0.000 1.085 250 F CA 2.359 60.365 58.000 0.009 0.000 1.326 250 F CB -0.855 38.149 39.000 0.006 0.000 1.027 250 F HN 0.391 nan 8.300 nan 0.000 0.497 251 G N -0.535 108.261 108.800 -0.007 0.000 2.603 251 G HA2 0.123 4.081 3.960 -0.003 0.000 0.214 251 G HA3 0.123 4.081 3.960 -0.003 0.000 0.214 251 G C 1.139 175.989 174.900 -0.082 0.000 1.140 251 G CA 0.275 45.318 45.100 -0.097 0.000 0.800 251 G HN 0.650 nan 8.290 nan 0.000 0.533 252 G N 1.056 109.841 108.800 -0.025 0.000 2.905 252 G HA2 0.274 4.232 3.960 -0.003 0.000 0.233 252 G HA3 0.274 4.232 3.960 -0.003 0.000 0.233 252 G C -1.746 173.140 174.900 -0.024 0.000 1.243 252 G CA -0.469 44.632 45.100 0.002 0.000 0.856 252 G HN 0.182 nan 8.290 nan 0.000 0.594 253 P HA 0.011 nan 4.420 nan 0.000 0.272 253 P C -1.421 175.871 177.300 -0.014 0.000 1.239 253 P CA -0.427 62.673 63.100 0.000 0.000 0.807 253 P CB 0.155 31.871 31.700 0.026 0.000 0.951 254 P HA -0.054 nan 4.420 nan 0.000 0.239 254 P C -0.069 177.223 177.300 -0.013 0.000 1.184 254 P CA 1.086 64.175 63.100 -0.018 0.000 0.760 254 P CB 0.395 32.091 31.700 -0.007 0.000 0.884 255 Q N -0.004 119.795 119.800 -0.002 0.000 2.214 255 Q HA 0.427 4.765 4.340 -0.003 0.000 0.251 255 Q C -0.184 175.815 176.000 -0.002 0.000 0.936 255 Q CA -0.183 55.616 55.803 -0.007 0.000 0.894 255 Q CB 1.336 30.075 28.738 0.000 0.000 1.252 255 Q HN 0.019 nan 8.270 nan 0.000 0.448 256 Q N 0.678 120.468 119.800 -0.017 0.000 2.309 256 Q HA 0.743 5.081 4.340 -0.003 0.000 0.270 256 Q C -1.701 174.278 176.000 -0.035 0.000 1.023 256 Q CA -0.631 55.160 55.803 -0.021 0.000 0.758 256 Q CB 1.403 30.127 28.738 -0.024 0.000 1.247 256 Q HN 0.750 nan 8.270 nan 0.000 0.455 257 A N 3.986 126.774 122.820 -0.053 0.000 2.325 257 A HA 0.818 5.136 4.320 -0.003 0.000 0.333 257 A C -1.042 176.456 177.584 -0.143 0.000 1.155 257 A CA -0.502 51.481 52.037 -0.089 0.000 0.814 257 A CB 1.206 20.155 19.000 -0.084 0.000 1.206 257 A HN 0.742 nan 8.150 nan 0.000 0.482 258 K N 0.418 120.752 120.400 -0.111 0.000 2.536 258 K HA 0.611 4.929 4.320 -0.003 0.000 0.269 258 K C -1.072 175.485 176.600 -0.072 0.000 0.965 258 K CA -0.510 55.717 56.287 -0.100 0.000 0.860 258 K CB 2.427 34.894 32.500 -0.056 0.000 1.423 258 K HN 0.892 nan 8.250 nan 0.000 0.438 259 M N -0.203 119.361 119.600 -0.059 0.000 2.662 259 M HA 0.556 5.034 4.480 -0.003 0.000 0.310 259 M C -0.862 175.447 176.300 0.014 0.000 1.204 259 M CA -0.771 54.518 55.300 -0.018 0.000 0.891 259 M CB 1.810 34.390 32.600 -0.034 0.000 1.732 259 M HN 0.340 nan 8.290 nan 0.000 0.467 260 N N 0.161 118.892 118.700 0.051 0.000 2.321 260 N HA 0.421 5.159 4.740 -0.003 0.000 0.299 260 N C -0.131 175.441 175.510 0.102 0.000 1.048 260 N CA -0.256 52.838 53.050 0.073 0.000 0.836 260 N CB 2.105 40.638 38.487 0.077 0.000 1.269 260 N HN 0.885 nan 8.380 nan 0.000 0.486 261 T N -0.752 113.866 114.554 0.106 0.000 3.040 261 T HA 0.055 4.404 4.350 -0.003 0.000 0.250 261 T C 1.570 176.350 174.700 0.134 0.000 1.058 261 T CA 0.286 62.448 62.100 0.104 0.000 0.988 261 T CB -0.657 68.270 68.868 0.098 0.000 0.993 261 T HN 0.494 nan 8.240 nan 0.000 0.519 262 c N 2.293 121.015 118.600 0.203 0.000 2.410 262 c HA 0.057 4.626 4.570 -0.003 0.000 0.281 262 c C -0.142 174.140 174.090 0.321 0.000 1.318 262 c CA 0.480 56.995 56.329 0.310 0.000 1.776 262 c CB -1.420 41.245 42.510 0.259 0.000 1.942 262 c HN 0.498 nan 8.230 nan 0.000 0.508 263 P HA -0.072 nan 4.420 nan 0.000 0.219 263 P C 1.440 178.818 177.300 0.131 0.000 1.146 263 P CA 1.328 64.558 63.100 0.216 0.000 0.808 263 P CB -0.321 31.425 31.700 0.076 0.000 0.779 264 c N -2.586 116.002 118.600 -0.020 0.000 2.403 264 c HA -0.194 4.374 4.570 -0.003 0.000 0.277 264 c C 2.388 176.411 174.090 -0.112 0.000 1.248 264 c CA 0.793 56.979 56.329 -0.239 0.000 1.762 264 c CB -2.080 39.778 42.510 -1.088 0.000 2.014 264 c HN 0.232 nan 8.230 nan 0.000 0.486 265 Y N -0.856 119.451 120.300 0.012 0.000 2.145 265 Y HA -0.178 4.370 4.550 -0.003 0.000 0.286 265 Y C 2.335 178.198 175.900 -0.063 0.000 1.145 265 Y CA 1.930 60.062 58.100 0.053 0.000 1.148 265 Y CB -0.820 37.599 38.460 -0.068 0.000 0.981 265 Y HN 0.354 nan 8.280 nan 0.000 0.507 266 Y N -0.098 120.308 120.300 0.177 0.000 2.574 266 Y HA -0.144 4.404 4.550 -0.003 0.000 0.294 266 Y C 2.278 178.159 175.900 -0.032 0.000 1.142 266 Y CA 1.203 59.340 58.100 0.062 0.000 1.314 266 Y CB -0.225 38.246 38.460 0.018 0.000 0.991 266 Y HN 0.089 nan 8.280 nan 0.000 0.555 267 K N -1.482 118.922 120.400 0.007 0.000 2.276 267 K HA -0.039 4.279 4.320 -0.003 0.000 0.198 267 K C 0.694 177.074 176.600 -0.367 0.000 1.052 267 K CA 0.875 57.013 56.287 -0.248 0.000 0.984 267 K CB 0.043 32.271 32.500 -0.452 0.000 0.836 267 K HN 0.224 nan 8.250 nan 0.000 0.490 268 Y N 0.015 120.350 120.300 0.059 0.000 2.483 268 Y HA 0.275 4.823 4.550 -0.003 0.000 0.258 268 Y C 0.857 176.809 175.900 0.087 0.000 1.083 268 Y CA -0.301 57.844 58.100 0.075 0.000 1.283 268 Y CB 0.534 39.050 38.460 0.092 0.000 1.178 268 Y HN -0.126 nan 8.280 nan 0.000 0.515 269 S N 0.957 116.798 115.700 0.234 0.000 2.549 269 S HA 0.181 4.650 4.470 -0.003 0.000 0.286 269 S C 0.855 175.522 174.600 0.112 0.000 1.314 269 S CA 0.009 58.319 58.200 0.183 0.000 1.062 269 S CB 0.645 63.943 63.200 0.164 0.000 0.865 269 S HN 0.253 nan 8.310 nan 0.000 0.498 270 V N 2.138 122.109 119.914 0.095 0.000 3.176 270 V HA 0.496 4.614 4.120 -0.003 0.000 0.332 270 V C 0.114 176.233 176.094 0.041 0.000 1.414 270 V CA -0.384 61.953 62.300 0.062 0.000 1.133 270 V CB 0.076 31.934 31.823 0.057 0.000 1.088 270 V HN 0.531 nan 8.190 nan 0.000 0.473 271 S N 1.968 117.692 115.700 0.039 0.000 2.501 271 S HA 0.680 5.148 4.470 -0.003 0.000 0.301 271 S C -2.680 171.918 174.600 -0.004 0.000 1.096 271 S CA -0.954 57.253 58.200 0.012 0.000 1.063 271 S CB 1.607 64.811 63.200 0.007 0.000 1.042 271 S HN 0.280 nan 8.310 nan 0.000 0.494 272 P HA 0.152 nan 4.420 nan 0.000 0.262 272 P C -1.018 176.261 177.300 -0.034 0.000 1.182 272 P CA 0.307 63.403 63.100 -0.008 0.000 0.761 272 P CB 0.301 31.997 31.700 -0.006 0.000 0.795 273 L N 5.074 126.282 121.223 -0.025 0.000 2.303 273 L HA 0.534 4.872 4.340 -0.003 0.000 0.266 273 L C -2.028 174.873 176.870 0.051 0.000 1.011 273 L CA -2.461 52.336 54.840 -0.072 0.000 0.818 273 L CB 1.228 43.114 42.059 -0.288 0.000 1.326 273 L HN 0.174 nan 8.230 nan 0.000 0.435 274 P HA 0.111 nan 4.420 nan 0.000 0.267 274 P C -0.734 176.667 177.300 0.169 0.000 1.209 274 P CA -0.194 62.970 63.100 0.107 0.000 0.763 274 P CB 0.618 32.373 31.700 0.092 0.000 0.816 275 A N 4.836 127.705 122.820 0.081 0.000 2.492 275 A HA 0.418 4.736 4.320 -0.003 0.000 0.254 275 A C 0.008 177.584 177.584 -0.013 0.000 1.091 275 A CA 0.283 52.346 52.037 0.043 0.000 0.768 275 A CB -0.381 18.630 19.000 0.017 0.000 1.028 275 A HN 0.415 nan 8.150 nan 0.000 0.498 276 M N 2.203 121.750 119.600 -0.088 0.000 2.393 276 M HA 0.171 4.649 4.480 -0.003 0.000 0.299 276 M C 0.386 176.580 176.300 -0.175 0.000 1.103 276 M CA -0.632 54.564 55.300 -0.173 0.000 0.910 276 M CB 1.639 34.066 32.600 -0.288 0.000 1.659 276 M HN 0.919 nan 8.290 nan 0.000 0.445 277 D N 1.538 121.844 120.400 -0.156 0.000 2.117 277 D HA -0.102 4.536 4.640 -0.003 0.000 0.197 277 D C 0.401 176.693 176.300 -0.013 0.000 0.987 277 D CA 1.974 55.945 54.000 -0.048 0.000 0.829 277 D CB 0.497 41.332 40.800 0.058 0.000 0.961 277 D HN 0.703 nan 8.370 nan 0.000 0.460 278 H N -2.712 116.287 119.070 -0.118 0.000 3.015 278 H HA 0.554 5.108 4.556 -0.003 0.000 0.282 278 H C -1.107 174.123 175.328 -0.163 0.000 1.508 278 H CA -1.089 54.877 56.048 -0.136 0.000 1.209 278 H CB 0.510 30.214 29.762 -0.097 0.000 1.869 278 H HN -0.027 nan 8.280 nan 0.000 0.591 279 L N 1.320 122.531 121.223 -0.021 0.000 2.493 279 L HA 0.411 4.749 4.340 -0.003 0.000 0.265 279 L C -0.623 176.277 176.870 0.051 0.000 0.954 279 L CA -0.762 54.033 54.840 -0.075 0.000 0.844 279 L CB 2.725 44.687 42.059 -0.161 0.000 1.302 279 L HN 0.440 nan 8.230 nan 0.000 0.405 280 I N 3.484 124.095 120.570 0.068 0.000 2.325 280 I HA 0.143 4.311 4.170 -0.003 0.000 0.291 280 I C 0.939 177.084 176.117 0.047 0.000 1.019 280 I CA -0.150 61.190 61.300 0.068 0.000 1.302 280 I CB 1.373 39.416 38.000 0.070 0.000 1.401 280 I HN 0.624 nan 8.210 nan 0.000 0.485 281 L N 6.222 127.469 121.223 0.039 0.000 2.249 281 L HA 0.322 4.660 4.340 -0.003 0.000 0.207 281 L C 0.861 177.777 176.870 0.076 0.000 1.090 281 L CA 0.356 55.239 54.840 0.071 0.000 0.802 281 L CB -0.105 41.997 42.059 0.072 0.000 0.947 281 L HN 0.759 nan 8.230 nan 0.000 0.453 282 A N -0.142 122.704 122.820 0.043 0.000 2.586 282 A HA 0.543 4.862 4.320 -0.003 0.000 0.291 282 A C -1.990 175.595 177.584 0.003 0.000 1.062 282 A CA -0.587 51.464 52.037 0.023 0.000 0.666 282 A CB 1.310 20.328 19.000 0.030 0.000 1.281 282 A HN 0.153 nan 8.150 nan 0.000 0.421 283 D N -0.965 119.426 120.400 -0.014 0.000 2.596 283 D HA 0.638 5.276 4.640 -0.003 0.000 0.234 283 D C -1.201 175.073 176.300 -0.043 0.000 1.181 283 D CA -0.460 53.523 54.000 -0.029 0.000 0.856 283 D CB 1.568 42.353 40.800 -0.026 0.000 1.498 283 D HN 0.937 nan 8.370 nan 0.000 0.446 284 L N 0.748 121.934 121.223 -0.063 0.000 2.409 284 L HA 0.875 5.213 4.340 -0.003 0.000 0.272 284 L C -1.534 175.275 176.870 -0.101 0.000 0.980 284 L CA -0.548 54.248 54.840 -0.073 0.000 0.826 284 L CB 1.613 43.624 42.059 -0.079 0.000 1.268 284 L HN 0.830 nan 8.230 nan 0.000 0.407 285 A N 3.055 125.826 122.820 -0.082 0.000 2.337 285 A HA 0.802 5.120 4.320 -0.003 0.000 0.329 285 A C 0.611 178.144 177.584 -0.084 0.000 1.146 285 A CA 0.080 52.066 52.037 -0.085 0.000 0.800 285 A CB 1.193 20.160 19.000 -0.055 0.000 1.220 285 A HN 2.000 nan 8.150 nan 0.000 0.472 286 G N 0.683 109.426 108.800 -0.095 0.000 2.181 286 G HA2 -0.132 3.827 3.960 -0.003 0.000 0.152 286 G HA3 -0.132 3.827 3.960 -0.003 0.000 0.152 286 G C 0.427 175.267 174.900 -0.100 0.000 1.026 286 G CA 0.139 45.196 45.100 -0.070 0.000 0.699 286 G HN 0.688 nan 8.290 nan 0.000 0.497 287 L N -0.250 120.850 121.223 -0.206 0.000 2.240 287 L HA 0.064 4.402 4.340 -0.003 0.000 0.211 287 L C 2.174 179.059 176.870 0.025 0.000 1.106 287 L CA 1.117 55.738 54.840 -0.365 0.000 0.793 287 L CB -0.223 41.279 42.059 -0.928 0.000 0.927 287 L HN 0.093 nan 8.230 nan 0.000 0.446 288 D N -0.301 120.129 120.400 0.050 0.000 2.351 288 D HA -0.129 4.509 4.640 -0.003 0.000 0.216 288 D C 2.026 178.412 176.300 0.143 0.000 0.968 288 D CA 1.445 55.532 54.000 0.145 0.000 0.899 288 D CB 0.144 40.990 40.800 0.075 0.000 0.907 288 D HN 0.383 nan 8.370 nan 0.000 0.514 289 S N -1.146 114.622 115.700 0.114 0.000 2.632 289 S HA 0.130 4.598 4.470 -0.003 0.000 0.237 289 S C 0.442 175.119 174.600 0.127 0.000 1.037 289 S CA -0.575 57.685 58.200 0.099 0.000 1.009 289 S CB 0.378 63.610 63.200 0.054 0.000 0.974 289 S HN -0.004 nan 8.310 nan 0.000 0.544 290 L N 3.858 125.192 121.223 0.185 0.000 2.380 290 L HA 0.483 4.821 4.340 -0.003 0.000 0.273 290 L C 1.130 178.184 176.870 0.307 0.000 1.138 290 L CA 0.883 55.856 54.840 0.222 0.000 0.832 290 L CB 1.335 43.507 42.059 0.189 0.000 1.124 290 L HN 0.409 nan 8.230 nan 0.000 0.454 291 T N -1.454 113.212 114.554 0.186 0.000 3.085 291 T HA 0.285 4.633 4.350 -0.003 0.000 0.264 291 T C 0.332 175.076 174.700 0.074 0.000 1.019 291 T CA 0.247 62.407 62.100 0.101 0.000 0.910 291 T CB -0.238 68.659 68.868 0.050 0.000 1.059 291 T HN 0.593 nan 8.240 nan 0.000 0.542 292 S N 1.395 117.185 115.700 0.150 0.000 2.600 292 S HA 0.785 5.253 4.470 -0.003 0.000 0.300 292 S C -3.035 171.689 174.600 0.207 0.000 1.087 292 S CA -1.636 56.643 58.200 0.131 0.000 0.965 292 S CB 2.007 65.288 63.200 0.135 0.000 1.089 292 S HN 0.112 nan 8.310 nan 0.000 0.496 293 P HA 0.286 nan 4.420 nan 0.000 0.272 293 P C -0.955 176.473 177.300 0.214 0.000 1.254 293 P CA -0.424 62.771 63.100 0.158 0.000 0.795 293 P CB 0.356 32.049 31.700 -0.012 0.000 1.022 294 V N 0.741 120.722 119.914 0.112 0.000 2.531 294 V HA 0.312 4.430 4.120 -0.003 0.000 0.301 294 V C -0.610 175.494 176.094 0.015 0.000 1.034 294 V CA -0.401 61.972 62.300 0.121 0.000 0.865 294 V CB 0.995 32.849 31.823 0.051 0.000 0.995 294 V HN 0.398 nan 8.190 nan 0.000 0.424 295 Y N 2.866 123.235 120.300 0.115 0.000 2.487 295 Y HA 0.781 5.329 4.550 -0.003 0.000 0.337 295 Y C -0.014 175.887 175.900 0.001 0.000 1.076 295 Y CA -1.048 57.098 58.100 0.076 0.000 1.115 295 Y CB 2.273 40.824 38.460 0.151 0.000 1.235 295 Y HN 0.328 nan 8.280 nan 0.000 0.468 296 V N 3.937 123.906 119.914 0.092 0.000 2.559 296 V HA 0.277 4.396 4.120 -0.003 0.000 0.289 296 V C -0.633 175.418 176.094 -0.072 0.000 1.036 296 V CA -0.845 61.461 62.300 0.009 0.000 0.887 296 V CB 1.459 33.288 31.823 0.010 0.000 1.022 296 V HN 0.821 nan 8.190 nan 0.000 0.442 297 M N 4.164 123.678 119.600 -0.143 0.000 2.318 297 M HA 0.855 5.333 4.480 -0.003 0.000 0.347 297 M C -0.121 176.150 176.300 -0.048 0.000 1.175 297 M CA -0.208 54.986 55.300 -0.176 0.000 1.075 297 M CB 1.539 33.924 32.600 -0.358 0.000 1.614 297 M HN 0.754 nan 8.290 nan 0.000 0.456 298 A N 3.448 126.276 122.820 0.014 0.000 2.355 298 A HA 0.895 5.213 4.320 -0.003 0.000 0.317 298 A C -1.249 176.388 177.584 0.088 0.000 1.094 298 A CA -0.724 51.345 52.037 0.053 0.000 0.764 298 A CB 1.285 20.290 19.000 0.009 0.000 1.230 298 A HN 0.942 nan 8.150 nan 0.000 0.448 299 A N 1.918 124.737 122.820 -0.002 0.000 2.291 299 A HA 0.787 5.105 4.320 -0.003 0.000 0.311 299 A C -0.784 176.731 177.584 -0.115 0.000 1.224 299 A CA -0.441 51.423 52.037 -0.288 0.000 0.821 299 A CB 0.175 18.926 19.000 -0.414 0.000 1.172 299 A HN 1.703 nan 8.150 nan 0.000 0.494 300 Y N -0.159 119.936 120.300 -0.342 0.000 2.655 300 Y HA 0.845 5.393 4.550 -0.003 0.000 0.336 300 Y C -1.452 174.284 175.900 -0.272 0.000 1.154 300 Y CA -2.610 55.326 58.100 -0.274 0.000 1.055 300 Y CB 0.625 39.009 38.460 -0.127 0.000 1.295 300 Y HN 0.375 nan 8.280 nan 0.000 0.465 301 F N 1.078 121.068 119.950 0.067 0.000 2.425 301 F HA 0.353 4.878 4.527 -0.003 0.000 0.331 301 F C 0.266 176.119 175.800 0.088 0.000 1.085 301 F CA -0.633 57.403 58.000 0.060 0.000 1.028 301 F CB 1.134 40.156 39.000 0.038 0.000 1.177 301 F HN 0.613 nan 8.300 nan 0.000 0.487 302 D N 0.628 121.180 120.400 0.252 0.000 2.455 302 D HA 0.040 4.678 4.640 -0.003 0.000 0.241 302 D C 1.042 177.400 176.300 0.096 0.000 1.138 302 D CA 0.434 54.449 54.000 0.024 0.000 0.877 302 D CB 1.100 41.858 40.800 -0.071 0.000 1.187 302 D HN 0.498 nan 8.370 nan 0.000 0.451 303 S N 1.634 117.367 115.700 0.054 0.000 2.368 303 S HA -0.134 4.334 4.470 -0.003 0.000 0.224 303 S C 1.198 175.820 174.600 0.036 0.000 1.029 303 S CA 0.852 59.081 58.200 0.049 0.000 0.988 303 S CB -1.142 62.071 63.200 0.022 0.000 0.838 303 S HN 0.740 nan 8.310 nan 0.000 0.462 304 T N 2.665 117.220 114.554 0.001 0.000 2.923 304 T HA 0.035 4.384 4.350 -0.003 0.000 0.304 304 T C 0.064 174.760 174.700 -0.007 0.000 1.044 304 T CA 0.010 62.089 62.100 -0.034 0.000 1.141 304 T CB -0.354 68.469 68.868 -0.075 0.000 1.023 304 T HN 0.693 nan 8.240 nan 0.000 0.533 305 H N 1.642 120.713 119.070 0.003 0.000 2.547 305 H HA 0.634 5.188 4.556 -0.003 0.000 0.362 305 H C 0.213 175.540 175.328 -0.002 0.000 1.181 305 H CA -0.793 55.253 56.048 -0.003 0.000 1.376 305 H CB 0.729 30.487 29.762 -0.006 0.000 1.488 305 H HN 0.811 nan 8.280 nan 0.000 0.583 306 E N 1.380 121.741 120.200 0.268 0.000 2.355 306 E HA 0.188 4.537 4.350 -0.003 0.000 0.261 306 E C -0.630 176.104 176.600 0.224 0.000 0.943 306 E CA -1.379 55.120 56.400 0.165 0.000 0.806 306 E CB 0.647 30.383 29.700 0.060 0.000 1.286 306 E HN 0.654 nan 8.360 nan 0.000 0.424 307 N N 1.474 120.245 118.700 0.118 0.000 2.414 307 N HA 0.017 4.755 4.740 -0.003 0.000 0.268 307 N C -1.765 173.772 175.510 0.045 0.000 1.286 307 N CA -1.217 51.883 53.050 0.083 0.000 0.896 307 N CB 0.562 39.078 38.487 0.049 0.000 1.093 307 N HN 0.135 nan 8.380 nan 0.000 0.480 308 P HA -0.119 nan 4.420 nan 0.000 0.220 308 P C 1.044 178.343 177.300 -0.002 0.000 1.144 308 P CA 0.713 63.812 63.100 -0.003 0.000 0.800 308 P CB 0.378 32.065 31.700 -0.022 0.000 0.772 309 V N -1.255 118.662 119.914 0.005 0.000 3.306 309 V HA 0.000 4.119 4.120 -0.003 0.000 0.264 309 V C 1.332 177.428 176.094 0.003 0.000 1.149 309 V CA 0.857 63.159 62.300 0.003 0.000 1.143 309 V CB -0.860 30.967 31.823 0.006 0.000 0.767 309 V HN 0.092 nan 8.190 nan 0.000 0.476 310 R N 0.534 121.037 120.500 0.006 0.000 2.924 310 R HA 0.229 4.567 4.340 -0.003 0.000 0.233 310 R C -3.024 173.277 176.300 0.001 0.000 1.685 310 R CA -1.128 54.974 56.100 0.003 0.000 1.462 310 R CB 1.172 31.476 30.300 0.007 0.000 1.542 310 R HN 0.165 nan 8.270 nan 0.000 0.667 311 P HA -0.035 nan 4.420 nan 0.000 0.263 311 P C -0.408 176.871 177.300 -0.035 0.000 1.276 311 P CA 0.381 63.466 63.100 -0.026 0.000 0.986 311 P CB 1.007 32.675 31.700 -0.053 0.000 1.105 312 S N 3.093 118.786 115.700 -0.011 0.000 2.465 312 S HA 0.089 4.557 4.470 -0.003 0.000 0.307 312 S C 0.619 175.220 174.600 0.001 0.000 1.187 312 S CA -0.477 57.726 58.200 0.005 0.000 1.141 312 S CB -0.728 62.489 63.200 0.030 0.000 1.108 312 S HN 0.365 nan 8.310 nan 0.000 0.525 313 S N 4.628 120.321 115.700 -0.011 0.000 3.812 313 S HA 0.270 4.738 4.470 -0.003 0.000 0.195 313 S C -0.152 174.580 174.600 0.219 0.000 1.460 313 S CA -0.745 57.462 58.200 0.011 0.000 1.052 313 S CB -0.173 62.995 63.200 -0.053 0.000 1.385 313 S HN 0.730 nan 8.310 nan 0.000 0.490 314 K N 2.210 122.739 120.400 0.216 0.000 2.262 314 K HA 0.348 4.666 4.320 -0.003 0.000 0.282 314 K C -0.505 176.068 176.600 -0.045 0.000 1.066 314 K CA -0.851 55.462 56.287 0.043 0.000 0.901 314 K CB 0.492 32.965 32.500 -0.045 0.000 1.089 314 K HN 0.406 nan 8.250 nan 0.000 0.476 315 L N 5.038 126.096 121.223 -0.275 0.000 2.418 315 L HA 0.316 4.654 4.340 -0.003 0.000 0.265 315 L C -1.293 175.124 176.870 -0.755 0.000 1.143 315 L CA 0.285 54.795 54.840 -0.550 0.000 0.809 315 L CB 0.334 42.087 42.059 -0.511 0.000 1.124 315 L HN 0.564 nan 8.230 nan 0.000 0.456 316 Y N 1.687 121.590 120.300 -0.663 0.000 2.602 316 Y HA 0.613 5.161 4.550 -0.003 0.000 0.342 316 Y C -0.754 174.752 175.900 -0.656 0.000 1.029 316 Y CA -0.690 57.041 58.100 -0.615 0.000 1.080 316 Y CB 1.758 39.640 38.460 -0.963 0.000 1.284 316 Y HN 0.584 nan 8.280 nan 0.000 0.485 317 H N -0.401 118.661 119.070 -0.014 0.000 2.947 317 H HA 0.637 5.191 4.556 -0.003 0.000 0.354 317 H C -1.440 174.023 175.328 0.224 0.000 1.085 317 H CA -1.126 54.998 56.048 0.127 0.000 1.253 317 H CB 1.342 31.187 29.762 0.139 0.000 1.757 317 H HN 0.824 nan 8.280 nan 0.000 0.523 318 c N 1.569 120.377 118.600 0.346 0.000 2.609 318 c HA 0.975 5.544 4.570 -0.003 0.000 0.313 318 c C -0.098 174.047 174.090 0.091 0.000 1.175 318 c CA -0.941 55.523 56.329 0.225 0.000 1.434 318 c CB 0.416 43.048 42.510 0.203 0.000 2.005 318 c HN 0.974 nan 8.230 nan 0.000 0.471 319 A N 3.959 126.801 122.820 0.038 0.000 2.318 319 A HA 0.822 5.140 4.320 -0.003 0.000 0.317 319 A C -0.641 176.961 177.584 0.030 0.000 1.159 319 A CA -0.510 51.474 52.037 -0.088 0.000 0.799 319 A CB 0.556 19.317 19.000 -0.399 0.000 1.194 319 A HN 0.981 nan 8.150 nan 0.000 0.479 320 L N 1.147 122.375 121.223 0.009 0.000 2.358 320 L HA 0.656 4.995 4.340 -0.003 0.000 0.268 320 L C 0.206 177.065 176.870 -0.019 0.000 1.032 320 L CA -0.604 54.244 54.840 0.013 0.000 0.805 320 L CB 1.682 43.734 42.059 -0.011 0.000 1.253 320 L HN 0.846 nan 8.230 nan 0.000 0.452 321 Q N 2.056 121.810 119.800 -0.077 0.000 2.263 321 Q HA 0.402 4.740 4.340 -0.003 0.000 0.266 321 Q C -1.579 174.352 176.000 -0.115 0.000 1.002 321 Q CA -0.724 54.929 55.803 -0.250 0.000 0.790 321 Q CB 2.343 30.806 28.738 -0.457 0.000 1.272 321 Q HN 0.575 nan 8.270 nan 0.000 0.435 322 M N 3.069 122.632 119.600 -0.061 0.000 2.080 322 M HA 0.418 4.896 4.480 -0.003 0.000 0.350 322 M C -1.288 175.139 176.300 0.213 0.000 1.173 322 M CA 0.427 55.788 55.300 0.101 0.000 1.052 322 M CB 1.479 34.142 32.600 0.105 0.000 1.577 322 M HN 0.594 nan 8.290 nan 0.000 0.455 323 T N 1.979 116.604 114.554 0.118 0.000 2.930 323 T HA 0.543 4.891 4.350 -0.003 0.000 0.290 323 T C -1.060 173.301 174.700 -0.565 0.000 1.052 323 T CA -0.827 61.167 62.100 -0.177 0.000 1.017 323 T CB 1.779 70.459 68.868 -0.313 0.000 1.137 323 T HN 0.555 nan 8.240 nan 0.000 0.511 324 S N 1.030 116.060 115.700 -1.118 0.000 2.437 324 S HA 0.429 4.897 4.470 -0.003 0.000 0.305 324 S C -1.267 172.787 174.600 -0.909 0.000 1.109 324 S CA -0.696 56.742 58.200 -1.269 0.000 1.099 324 S CB 0.047 62.243 63.200 -1.674 0.000 1.004 324 S HN 0.640 nan 8.310 nan 0.000 0.475 325 H N 3.446 122.320 119.070 -0.326 0.000 2.800 325 H HA 0.264 4.818 4.556 -0.003 0.000 0.322 325 H C -0.484 174.747 175.328 -0.161 0.000 0.979 325 H CA -0.280 55.653 56.048 -0.192 0.000 1.277 325 H CB 1.173 30.861 29.762 -0.124 0.000 1.484 325 H HN 0.742 nan 8.280 nan 0.000 0.512 326 D N 2.844 123.212 120.400 -0.053 0.000 2.911 326 D HA -0.186 4.453 4.640 -0.003 0.000 0.227 326 D C 1.412 177.668 176.300 -0.074 0.000 1.164 326 D CA 1.725 55.695 54.000 -0.049 0.000 0.782 326 D CB -1.097 39.696 40.800 -0.012 0.000 1.094 326 D HN 1.128 nan 8.370 nan 0.000 0.425 327 G N -2.516 106.192 108.800 -0.154 0.000 2.234 327 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.235 327 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.235 327 G C 0.349 175.169 174.900 -0.133 0.000 0.997 327 G CA 0.151 45.168 45.100 -0.137 0.000 0.623 327 G HN 0.603 nan 8.290 nan 0.000 0.514 328 V N 0.437 120.281 119.914 -0.117 0.000 2.567 328 V HA 0.670 4.789 4.120 -0.003 0.000 0.289 328 V C 0.075 176.108 176.094 -0.101 0.000 1.049 328 V CA -0.577 61.714 62.300 -0.015 0.000 0.969 328 V CB 1.110 32.957 31.823 0.040 0.000 0.995 328 V HN 0.273 nan 8.190 nan 0.000 0.471 329 W N 2.561 123.860 121.300 -0.001 0.000 2.433 329 W HA 0.658 5.316 4.660 -0.003 0.000 0.315 329 W C 0.366 176.893 176.519 0.013 0.000 1.087 329 W CA -0.296 57.037 57.345 -0.019 0.000 1.205 329 W CB 1.751 31.191 29.460 -0.033 0.000 1.288 329 W HN 0.685 nan 8.180 nan 0.000 0.504 330 T N -0.833 113.865 114.554 0.240 0.000 2.906 330 T HA 0.677 5.025 4.350 -0.003 0.000 0.295 330 T C -0.814 173.969 174.700 0.138 0.000 1.075 330 T CA -1.010 61.195 62.100 0.174 0.000 1.005 330 T CB 1.822 70.791 68.868 0.169 0.000 1.136 330 T HN 0.257 nan 8.240 nan 0.000 0.498 331 S N 0.900 116.651 115.700 0.084 0.000 2.501 331 S HA 0.690 5.158 4.470 -0.003 0.000 0.301 331 S C 0.434 175.055 174.600 0.034 0.000 1.096 331 S CA -0.408 57.821 58.200 0.048 0.000 1.063 331 S CB 0.933 64.145 63.200 0.021 0.000 1.042 331 S HN 1.151 nan 8.310 nan 0.000 0.494 332 T N 1.469 116.037 114.554 0.024 0.000 2.732 332 T HA 0.695 5.044 4.350 -0.003 0.000 0.287 332 T C 0.019 174.726 174.700 0.012 0.000 0.993 332 T CA -0.319 61.796 62.100 0.025 0.000 0.966 332 T CB 0.548 69.437 68.868 0.034 0.000 1.047 332 T HN 1.032 nan 8.240 nan 0.000 0.527 333 S N -0.927 114.780 115.700 0.013 0.000 2.565 333 S HA 0.642 5.110 4.470 -0.003 0.000 0.269 333 S C -0.971 173.632 174.600 0.004 0.000 1.153 333 S CA -0.975 57.224 58.200 -0.001 0.000 0.835 333 S CB 1.562 64.757 63.200 -0.009 0.000 1.122 333 S HN 1.087 nan 8.310 nan 0.000 0.462 334 S N 0.611 116.305 115.700 -0.009 0.000 2.614 334 S HA 0.363 4.832 4.470 -0.003 0.000 0.288 334 S C 0.512 175.099 174.600 -0.022 0.000 1.137 334 S CA -0.503 57.695 58.200 -0.003 0.000 0.992 334 S CB 1.349 64.556 63.200 0.011 0.000 1.026 334 S HN 0.851 nan 8.310 nan 0.000 0.486 335 E N 3.888 124.079 120.200 -0.014 0.000 2.515 335 E HA -0.077 4.271 4.350 -0.003 0.000 0.201 335 E C 0.337 176.916 176.600 -0.035 0.000 1.071 335 E CA 0.883 57.268 56.400 -0.025 0.000 0.880 335 E CB 0.051 29.742 29.700 -0.015 0.000 0.828 335 E HN 0.639 nan 8.360 nan 0.000 0.540 336 Q N -0.010 119.770 119.800 -0.033 0.000 2.548 336 Q HA 0.121 4.459 4.340 -0.003 0.000 0.230 336 Q C 0.661 176.585 176.000 -0.127 0.000 0.899 336 Q CA 0.273 56.050 55.803 -0.043 0.000 0.936 336 Q CB -0.402 28.347 28.738 0.018 0.000 1.114 336 Q HN 0.251 nan 8.270 nan 0.000 0.606 337 c N 5.537 124.063 118.600 -0.123 0.000 2.334 337 c HA -0.046 4.522 4.570 -0.003 0.000 0.395 337 c C -0.554 173.343 174.090 -0.321 0.000 1.507 337 c CA -0.631 55.546 56.329 -0.253 0.000 1.494 337 c CB 0.209 42.646 42.510 -0.121 0.000 2.509 337 c HN 0.351 nan 8.230 nan 0.000 0.599 338 P HA -0.011 nan 4.420 nan 0.000 0.229 338 P C 0.242 177.394 177.300 -0.247 0.000 1.160 338 P CA 1.168 64.043 63.100 -0.376 0.000 0.777 338 P CB -0.067 31.337 31.700 -0.492 0.000 0.814 339 I N -1.980 118.454 120.570 -0.226 0.000 2.947 339 I HA 0.663 4.831 4.170 -0.003 0.000 0.314 339 I C -0.229 175.820 176.117 -0.113 0.000 1.028 339 I CA -1.614 59.598 61.300 -0.147 0.000 1.077 339 I CB 1.971 39.900 38.000 -0.118 0.000 1.274 339 I HN -0.219 nan 8.210 nan 0.000 0.485 340 R N 2.850 123.297 120.500 -0.088 0.000 2.663 340 R HA 0.618 4.956 4.340 -0.003 0.000 0.267 340 R C -2.160 174.102 176.300 -0.064 0.000 1.038 340 R CA -1.033 55.024 56.100 -0.073 0.000 0.886 340 R CB 1.404 31.657 30.300 -0.078 0.000 1.249 340 R HN 0.685 nan 8.270 nan 0.000 0.463 341 L N 2.326 123.519 121.223 -0.049 0.000 2.296 341 L HA 0.642 4.980 4.340 -0.003 0.000 0.286 341 L C -0.042 176.802 176.870 -0.044 0.000 1.023 341 L CA -1.163 53.651 54.840 -0.043 0.000 0.812 341 L CB 1.753 43.796 42.059 -0.028 0.000 1.223 341 L HN 0.588 nan 8.230 nan 0.000 0.421 342 V N 0.126 120.006 119.914 -0.057 0.000 2.914 342 V HA 0.536 4.655 4.120 -0.003 0.000 0.314 342 V C -0.367 175.697 176.094 -0.050 0.000 1.084 342 V CA -0.947 61.319 62.300 -0.057 0.000 0.963 342 V CB 1.937 33.704 31.823 -0.094 0.000 1.025 342 V HN 0.859 nan 8.190 nan 0.000 0.432 343 E N 2.795 122.976 120.200 -0.032 0.000 2.360 343 E HA 0.525 4.873 4.350 -0.003 0.000 0.269 343 E C 0.600 177.175 176.600 -0.042 0.000 1.022 343 E CA 0.007 56.386 56.400 -0.034 0.000 0.887 343 E CB 1.178 30.878 29.700 -0.001 0.000 0.990 343 E HN 1.037 nan 8.360 nan 0.000 0.426 344 G N 2.332 111.101 108.800 -0.053 0.000 2.679 344 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.202 344 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.202 344 G C 0.749 175.633 174.900 -0.026 0.000 1.566 344 G CA -0.148 44.928 45.100 -0.039 0.000 1.074 344 G HN 0.575 nan 8.290 nan 0.000 0.564 345 Q N -0.095 119.693 119.800 -0.020 0.000 2.012 345 Q HA -0.120 4.218 4.340 -0.003 0.000 0.211 345 Q C 2.246 178.240 176.000 -0.009 0.000 1.009 345 Q CA 1.942 57.739 55.803 -0.011 0.000 0.866 345 Q CB -0.922 27.811 28.738 -0.009 0.000 0.945 345 Q HN 0.566 nan 8.270 nan 0.000 0.414 346 S N -1.041 114.650 115.700 -0.015 0.000 2.816 346 S HA 0.293 4.761 4.470 -0.003 0.000 0.253 346 S C 0.746 175.341 174.600 -0.009 0.000 1.055 346 S CA -0.746 57.451 58.200 -0.005 0.000 1.032 346 S CB 0.690 63.889 63.200 -0.001 0.000 1.270 346 S HN 0.044 nan 8.310 nan 0.000 0.587 347 Q N 0.572 120.378 119.800 0.010 0.000 2.204 347 Q HA 0.318 4.656 4.340 -0.003 0.000 0.209 347 Q C 0.103 176.074 176.000 -0.049 0.000 0.861 347 Q CA 0.098 55.919 55.803 0.030 0.000 0.971 347 Q CB -0.079 28.738 28.738 0.132 0.000 1.095 347 Q HN 0.684 nan 8.270 nan 0.000 0.486 348 N N -0.786 117.868 118.700 -0.076 0.000 2.197 348 N HA 0.042 4.780 4.740 -0.003 0.000 0.201 348 N C -0.638 174.776 175.510 -0.160 0.000 1.148 348 N CA 0.174 53.157 53.050 -0.112 0.000 0.883 348 N CB 0.965 39.423 38.487 -0.048 0.000 1.012 348 N HN -0.179 nan 8.380 nan 0.000 0.507 349 V N 1.687 121.515 119.914 -0.145 0.000 2.604 349 V HA 0.525 4.643 4.120 -0.003 0.000 0.305 349 V C -0.858 175.142 176.094 -0.156 0.000 1.043 349 V CA -1.017 61.202 62.300 -0.135 0.000 0.888 349 V CB 1.772 33.549 31.823 -0.077 0.000 0.995 349 V HN 0.081 nan 8.190 nan 0.000 0.429 350 L N 4.264 125.391 121.223 -0.161 0.000 2.362 350 L HA 0.699 5.038 4.340 -0.003 0.000 0.271 350 L C -0.589 176.228 176.870 -0.088 0.000 1.002 350 L CA 0.145 54.899 54.840 -0.144 0.000 0.818 350 L CB 2.076 44.016 42.059 -0.199 0.000 1.298 350 L HN 0.742 nan 8.230 nan 0.000 0.420 351 Q N 3.237 122.997 119.800 -0.068 0.000 2.394 351 Q HA 0.670 5.008 4.340 -0.003 0.000 0.273 351 Q C -1.523 174.451 176.000 -0.043 0.000 1.089 351 Q CA -1.102 54.673 55.803 -0.046 0.000 0.812 351 Q CB 2.987 31.700 28.738 -0.041 0.000 1.353 351 Q HN 0.542 nan 8.270 nan 0.000 0.438 352 V N 2.612 122.511 119.914 -0.025 0.000 2.357 352 V HA 0.464 4.582 4.120 -0.003 0.000 0.284 352 V C -0.166 175.914 176.094 -0.022 0.000 1.018 352 V CA -0.504 61.782 62.300 -0.023 0.000 0.841 352 V CB 1.122 32.943 31.823 -0.002 0.000 0.991 352 V HN 0.635 nan 8.190 nan 0.000 0.437 353 R N 2.827 123.299 120.500 -0.046 0.000 2.923 353 R HA 0.943 5.282 4.340 -0.003 0.000 0.252 353 R C -1.321 174.942 176.300 -0.061 0.000 1.130 353 R CA -0.915 55.161 56.100 -0.039 0.000 1.043 353 R CB 2.456 32.702 30.300 -0.089 0.000 1.205 353 R HN 0.446 nan 8.270 nan 0.000 0.495 354 V N -0.461 119.422 119.914 -0.050 0.000 3.174 354 V HA 0.522 4.640 4.120 -0.003 0.000 0.280 354 V C -1.650 174.395 176.094 -0.082 0.000 1.554 354 V CA -0.663 61.582 62.300 -0.092 0.000 1.016 354 V CB 2.140 33.885 31.823 -0.131 0.000 1.197 354 V HN 0.940 nan 8.190 nan 0.000 0.453 355 A N 5.671 128.431 122.820 -0.100 0.000 2.366 355 A HA 0.716 5.034 4.320 -0.003 0.000 0.272 355 A C -1.740 175.758 177.584 -0.144 0.000 1.135 355 A CA -1.080 50.896 52.037 -0.102 0.000 0.804 355 A CB 0.664 19.614 19.000 -0.084 0.000 1.064 355 A HN 0.764 nan 8.150 nan 0.000 0.499 356 P HA -0.206 nan 4.420 nan 0.000 0.218 356 P C 1.544 178.776 177.300 -0.113 0.000 1.150 356 P CA 2.096 65.023 63.100 -0.287 0.000 0.841 356 P CB 0.217 31.621 31.700 -0.492 0.000 0.784 357 T N -2.538 111.967 114.554 -0.083 0.000 3.072 357 T HA -0.011 4.337 4.350 -0.003 0.000 0.266 357 T C 1.688 176.360 174.700 -0.047 0.000 1.127 357 T CA 1.262 63.339 62.100 -0.038 0.000 1.107 357 T CB -0.650 68.200 68.868 -0.030 0.000 0.910 357 T HN 0.011 nan 8.240 nan 0.000 0.513 358 S N 0.700 116.352 115.700 -0.080 0.000 2.425 358 S HA 0.079 4.547 4.470 -0.003 0.000 0.225 358 S C 1.806 176.348 174.600 -0.098 0.000 1.024 358 S CA 0.433 58.578 58.200 -0.093 0.000 0.951 358 S CB -0.279 62.839 63.200 -0.136 0.000 0.796 358 S HN 0.313 nan 8.310 nan 0.000 0.498 359 M N 1.913 121.444 119.600 -0.115 0.000 2.113 359 M HA -0.081 4.398 4.480 -0.003 0.000 0.255 359 M C -1.278 174.943 176.300 -0.132 0.000 1.073 359 M CA 1.414 56.626 55.300 -0.147 0.000 1.091 359 M CB -1.749 30.797 32.600 -0.092 0.000 1.309 359 M HN 0.082 nan 8.290 nan 0.000 0.407 360 P HA -0.145 nan 4.420 nan 0.000 0.217 360 P C 0.658 177.937 177.300 -0.034 0.000 1.148 360 P CA 1.326 64.373 63.100 -0.089 0.000 0.834 360 P CB -0.123 31.554 31.700 -0.039 0.000 0.783 361 N N -1.577 117.134 118.700 0.018 0.000 2.230 361 N HA 0.085 4.823 4.740 -0.003 0.000 0.202 361 N C -0.006 175.587 175.510 0.138 0.000 1.119 361 N CA -0.102 53.032 53.050 0.140 0.000 0.851 361 N CB -0.099 38.494 38.487 0.178 0.000 0.990 361 N HN 0.128 nan 8.380 nan 0.000 0.497 362 L N 1.006 122.232 121.223 0.005 0.000 2.276 362 L HA 0.214 4.552 4.340 -0.003 0.000 0.286 362 L C 1.017 177.902 176.870 0.025 0.000 1.061 362 L CA 0.046 54.861 54.840 -0.041 0.000 0.807 362 L CB 1.399 43.314 42.059 -0.240 0.000 1.177 362 L HN -0.204 nan 8.230 nan 0.000 0.429 363 V N 3.837 123.778 119.914 0.045 0.000 2.672 363 V HA 0.517 4.635 4.120 -0.003 0.000 0.242 363 V C 0.973 177.255 176.094 0.314 0.000 1.059 363 V CA 0.830 63.173 62.300 0.071 0.000 1.081 363 V CB -0.252 31.420 31.823 -0.253 0.000 0.752 363 V HN 0.886 nan 8.190 nan 0.000 0.472 364 G N -0.597 108.364 108.800 0.268 0.000 2.550 364 G HA2 0.597 4.555 3.960 -0.003 0.000 0.293 364 G HA3 0.597 4.555 3.960 -0.003 0.000 0.293 364 G C -1.776 173.276 174.900 0.254 0.000 1.402 364 G CA 0.225 45.531 45.100 0.344 0.000 0.784 364 G HN 0.738 nan 8.290 nan 0.000 0.482 365 V N -3.205 116.836 119.914 0.212 0.000 3.077 365 V HA 0.911 5.029 4.120 -0.003 0.000 0.299 365 V C -0.730 175.406 176.094 0.070 0.000 1.276 365 V CA -0.819 61.557 62.300 0.127 0.000 0.993 365 V CB 1.446 33.367 31.823 0.164 0.000 1.076 365 V HN 1.113 nan 8.190 nan 0.000 0.434 366 S N 4.150 119.860 115.700 0.018 0.000 2.594 366 S HA 0.771 5.240 4.470 -0.003 0.000 0.296 366 S C -0.941 173.675 174.600 0.026 0.000 1.124 366 S CA -0.465 57.737 58.200 0.004 0.000 1.011 366 S CB 1.510 64.660 63.200 -0.083 0.000 1.016 366 S HN 1.245 nan 8.310 nan 0.000 0.485 367 L N 4.239 125.514 121.223 0.086 0.000 2.276 367 L HA 0.652 4.991 4.340 -0.003 0.000 0.286 367 L C -1.108 175.833 176.870 0.119 0.000 1.024 367 L CA -0.146 54.765 54.840 0.118 0.000 0.826 367 L CB 0.392 42.551 42.059 0.167 0.000 1.211 367 L HN 0.698 nan 8.230 nan 0.000 0.422 368 M N 7.798 127.481 119.600 0.138 0.000 2.134 368 M HA 0.622 5.100 4.480 -0.003 0.000 0.310 368 M C -1.092 175.328 176.300 0.201 0.000 0.966 368 M CA -0.397 54.998 55.300 0.159 0.000 0.922 368 M CB 1.631 34.360 32.600 0.215 0.000 1.537 368 M HN 0.598 nan 8.290 nan 0.000 0.424 369 L N -0.582 120.729 121.223 0.148 0.000 2.479 369 L HA 0.760 5.098 4.340 -0.003 0.000 0.255 369 L C -0.403 176.535 176.870 0.113 0.000 1.026 369 L CA -1.322 53.608 54.840 0.150 0.000 0.842 369 L CB 1.498 43.628 42.059 0.117 0.000 1.444 369 L HN 0.494 nan 8.230 nan 0.000 0.409 370 E N 1.584 121.852 120.200 0.114 0.000 3.072 370 E HA 0.234 4.582 4.350 -0.003 0.000 0.241 370 E C 1.088 177.725 176.600 0.062 0.000 0.962 370 E CA 1.738 58.189 56.400 0.085 0.000 0.955 370 E CB -0.358 29.393 29.700 0.086 0.000 0.899 370 E HN 1.091 nan 8.360 nan 0.000 0.547 371 G N 3.687 112.514 108.800 0.045 0.000 2.162 371 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.260 371 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.260 371 G C -0.077 174.826 174.900 0.006 0.000 0.976 371 G CA 0.476 45.593 45.100 0.027 0.000 0.655 371 G HN 0.601 nan 8.290 nan 0.000 0.533 372 Q N -0.949 118.845 119.800 -0.009 0.000 2.320 372 Q HA 0.586 4.925 4.340 -0.003 0.000 0.272 372 Q C -0.913 174.955 176.000 -0.220 0.000 1.023 372 Q CA -0.591 55.146 55.803 -0.110 0.000 0.855 372 Q CB 2.159 30.932 28.738 0.059 0.000 1.367 372 Q HN 0.364 nan 8.270 nan 0.000 0.406 373 Q N 2.131 121.605 119.800 -0.543 0.000 2.289 373 Q HA 0.518 4.856 4.340 -0.003 0.000 0.270 373 Q C -1.980 173.528 176.000 -0.820 0.000 1.038 373 Q CA -0.512 55.030 55.803 -0.435 0.000 0.812 373 Q CB 1.576 30.223 28.738 -0.152 0.000 1.300 373 Q HN 0.632 nan 8.270 nan 0.000 0.427 374 Y N 1.522 121.834 120.300 0.020 0.000 2.373 374 Y HA 0.416 4.965 4.550 -0.003 0.000 0.336 374 Y C -0.515 175.375 175.900 -0.017 0.000 0.979 374 Y CA -0.803 57.298 58.100 0.001 0.000 1.080 374 Y CB 1.941 40.403 38.460 0.003 0.000 1.190 374 Y HN 0.531 nan 8.280 nan 0.000 0.446 375 R N 3.917 124.474 120.500 0.096 0.000 2.247 375 R HA 0.505 4.844 4.340 -0.003 0.000 0.329 375 R C -1.739 174.576 176.300 0.026 0.000 1.014 375 R CA -0.730 55.392 56.100 0.038 0.000 0.907 375 R CB 0.229 30.532 30.300 0.005 0.000 1.146 375 R HN 0.572 nan 8.270 nan 0.000 0.499 376 L N 4.465 125.687 121.223 -0.001 0.000 2.281 376 L HA 0.262 4.600 4.340 -0.003 0.000 0.285 376 L C 0.111 176.842 176.870 -0.232 0.000 1.074 376 L CA 0.363 55.120 54.840 -0.138 0.000 0.817 376 L CB 1.280 43.253 42.059 -0.143 0.000 1.168 376 L HN 0.532 nan 8.230 nan 0.000 0.434 377 E N 3.632 123.665 120.200 -0.278 0.000 2.166 377 E HA 0.197 4.545 4.350 -0.003 0.000 0.275 377 E C -0.796 175.604 176.600 -0.334 0.000 0.941 377 E CA -0.445 55.883 56.400 -0.119 0.000 0.784 377 E CB 1.352 31.038 29.700 -0.023 0.000 1.115 377 E HN 0.398 nan 8.360 nan 0.000 0.399 378 Y N 1.722 122.198 120.300 0.293 0.000 2.625 378 Y HA 0.159 4.707 4.550 -0.003 0.000 0.285 378 Y C -0.128 176.007 175.900 0.392 0.000 1.168 378 Y CA -0.526 57.715 58.100 0.234 0.000 1.250 378 Y CB -0.074 38.468 38.460 0.137 0.000 1.130 378 Y HN 0.411 nan 8.280 nan 0.000 0.526 379 F N -2.524 117.525 119.950 0.166 0.000 2.745 379 F HA 0.850 5.375 4.527 -0.003 0.000 0.316 379 F C 0.302 176.152 175.800 0.084 0.000 1.155 379 F CA -1.593 56.518 58.000 0.186 0.000 0.937 379 F CB 0.623 39.735 39.000 0.187 0.000 1.361 379 F HN 0.028 nan 8.300 nan 0.000 0.472 380 G N 1.188 109.785 108.800 -0.338 0.000 2.894 380 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.247 380 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.247 380 G C -0.512 174.169 174.900 -0.366 0.000 1.442 380 G CA 0.154 44.976 45.100 -0.463 0.000 0.897 380 G HN 1.062 nan 8.290 nan 0.000 0.550 381 D N -0.004 120.169 120.400 -0.379 0.000 2.527 381 D HA 0.183 4.821 4.640 -0.003 0.000 0.224 381 D C 0.490 176.375 176.300 -0.691 0.000 1.217 381 D CA 0.297 54.008 54.000 -0.481 0.000 0.819 381 D CB 0.472 40.965 40.800 -0.511 0.000 1.061 381 D HN 0.505 nan 8.370 nan 0.000 0.515 382 H N 0.000 118.972 119.070 -0.163 0.000 2.539 382 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 382 H CA 0.000 55.980 56.048 -0.113 0.000 1.023 382 H CB 0.000 29.720 29.762 -0.070 0.000 1.292 382 H HN 0.000 nan 8.280 nan 0.000 0.496