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 1ylo_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXDLSLLKAL SEADAIASSE QEVRQILLEE AARLQKEVRF DGLGSVLIRL DATA SEQUENCE NESTGPKVXI CAHXDEVGFX VRSISREGAI DVLPVGNVRX AARQLQPVRI DATA SEQUENCE TTREECKIPG LLDGDRQGND VSAXRVDIGA RTYDEVXQAG IRPGDRVTFD DATA SEQUENCE TTFQVLPHQR VXGKAFDDRL SCYLLVTLLR ELHDAELPAE VWLVASSSEE DATA SEQUENCE VGLRGGQTAT RAVSPDVAIV LDTACWAKNF DYGAANHRQI GNGPXLVLSD DATA SEQUENCE KSLIAPPKLT AWIETVAAEI GVPLQADXFS NGGTDGGAVH LTGTGVPTLV DATA SEQUENCE XGPATRHGHC AASIADCRDI LQXEQLLSAL IQRLTRETVV QLTDFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.631 177.584 0.079 0.000 1.274 0 A CA 0.000 52.065 52.037 0.047 0.000 0.836 0 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 L N 1.163 122.432 121.223 0.078 0.000 2.201 3 L HA -0.071 4.269 4.340 0.000 0.000 0.212 3 L C 2.395 179.223 176.870 -0.069 0.000 1.105 3 L CA 1.406 56.260 54.840 0.023 0.000 0.775 3 L CB -0.332 41.810 42.059 0.138 0.000 0.913 3 L HN 0.349 nan 8.230 nan 0.000 0.440 4 S N 0.050 115.744 115.700 -0.011 0.000 2.406 4 S HA -0.154 4.316 4.470 0.000 0.000 0.228 4 S C 1.877 176.442 174.600 -0.058 0.000 1.020 4 S CA 0.698 58.877 58.200 -0.034 0.000 0.965 4 S CB -0.498 62.703 63.200 0.001 0.000 0.798 4 S HN 0.313 nan 8.310 nan 0.000 0.488 5 L N 0.876 122.094 121.223 -0.009 0.000 2.056 5 L HA 0.210 4.550 4.340 0.000 0.000 0.207 5 L C 2.200 179.075 176.870 0.008 0.000 1.078 5 L CA 1.342 56.193 54.840 0.018 0.000 0.749 5 L CB -0.849 41.237 42.059 0.044 0.000 0.901 5 L HN 0.345 nan 8.230 nan 0.000 0.433 6 L N 0.002 121.198 121.223 -0.045 0.000 2.056 6 L HA -0.194 4.146 4.340 0.000 0.000 0.207 6 L C 2.562 179.073 176.870 -0.598 0.000 1.078 6 L CA 1.992 56.653 54.840 -0.299 0.000 0.749 6 L CB -0.942 40.780 42.059 -0.561 0.000 0.901 6 L HN 0.426 nan 8.230 nan 0.000 0.433 7 K N -0.663 119.238 120.400 -0.831 0.000 2.032 7 K HA -0.200 4.120 4.320 0.000 0.000 0.209 7 K C 1.983 178.459 176.600 -0.207 0.000 1.048 7 K CA 1.547 57.429 56.287 -0.676 0.000 0.927 7 K CB -0.260 32.029 32.500 -0.350 0.000 0.712 7 K HN 0.412 nan 8.250 nan 0.000 0.441 8 A N 1.186 123.930 122.820 -0.127 0.000 1.902 8 A HA -0.132 4.188 4.320 0.000 0.000 0.217 8 A C 2.142 179.722 177.584 -0.007 0.000 1.181 8 A CA 1.397 53.412 52.037 -0.037 0.000 0.623 8 A CB -0.539 18.448 19.000 -0.022 0.000 0.818 8 A HN 0.338 nan 8.150 nan 0.000 0.443 9 L N -1.119 120.097 121.223 -0.012 0.000 2.072 9 L HA -0.104 4.236 4.340 0.000 0.000 0.205 9 L C 2.923 179.835 176.870 0.069 0.000 1.079 9 L CA 1.358 56.217 54.840 0.032 0.000 0.752 9 L CB -0.429 41.658 42.059 0.047 0.000 0.906 9 L HN 0.489 nan 8.230 nan 0.000 0.436 10 S N -0.059 115.689 115.700 0.079 0.000 2.356 10 S HA -0.219 4.251 4.470 0.000 0.000 0.223 10 S C 1.804 176.502 174.600 0.164 0.000 1.032 10 S CA 1.599 59.923 58.200 0.206 0.000 1.005 10 S CB -0.123 63.305 63.200 0.381 0.000 0.867 10 S HN 0.444 nan 8.310 nan 0.000 0.449 11 E N 0.839 121.110 120.200 0.119 0.000 2.358 11 E HA 0.209 4.559 4.350 0.000 0.000 0.195 11 E C 0.784 177.435 176.600 0.086 0.000 1.010 11 E CA 0.252 56.718 56.400 0.111 0.000 0.856 11 E CB -0.067 29.693 29.700 0.100 0.000 0.795 11 E HN 0.607 nan 8.360 nan 0.000 0.504 12 A N 1.973 124.837 122.820 0.072 0.000 2.531 12 A HA -0.006 4.314 4.320 0.000 0.000 0.236 12 A C -0.339 177.287 177.584 0.069 0.000 1.062 12 A CA 0.112 52.185 52.037 0.061 0.000 0.760 12 A CB 0.259 19.291 19.000 0.054 0.000 0.995 12 A HN -0.043 nan 8.150 nan 0.000 0.501 13 D N 1.301 121.735 120.400 0.057 0.000 2.427 13 D HA 0.542 5.182 4.640 0.000 0.000 0.226 13 D C -0.439 175.888 176.300 0.045 0.000 1.076 13 D CA 0.588 54.621 54.000 0.054 0.000 0.849 13 D CB 1.422 42.249 40.800 0.045 0.000 1.052 13 D HN 0.687 nan 8.370 nan 0.000 0.515 14 A N 3.131 125.981 122.820 0.050 0.000 2.442 14 A HA 0.618 4.938 4.320 0.000 0.000 0.284 14 A C -0.310 177.300 177.584 0.042 0.000 1.058 14 A CA -0.777 51.288 52.037 0.046 0.000 0.738 14 A CB 0.553 19.587 19.000 0.058 0.000 1.242 14 A HN 0.563 nan 8.150 nan 0.000 0.421 15 I N -0.517 120.068 120.570 0.025 0.000 3.133 15 I HA 0.914 5.084 4.170 0.000 0.000 0.311 15 I C 0.553 176.678 176.117 0.014 0.000 1.072 15 I CA -1.390 59.916 61.300 0.011 0.000 1.015 15 I CB 1.917 39.905 38.000 -0.019 0.000 1.233 15 I HN 0.721 nan 8.210 nan 0.000 0.473 16 A N 2.222 125.045 122.820 0.004 0.000 2.580 16 A HA 0.259 4.579 4.320 0.000 0.000 0.244 16 A C 1.115 178.702 177.584 0.006 0.000 1.045 16 A CA 0.990 53.030 52.037 0.006 0.000 0.761 16 A CB -0.690 18.305 19.000 -0.009 0.000 0.962 16 A HN 1.187 nan 8.150 nan 0.000 0.512 17 S N 0.418 116.125 115.700 0.012 0.000 2.524 17 S HA -0.168 4.303 4.470 0.000 0.000 0.254 17 S C 0.518 175.122 174.600 0.006 0.000 1.258 17 S CA 1.551 59.756 58.200 0.007 0.000 1.448 17 S CB -1.476 61.724 63.200 0.001 0.000 1.806 17 S HN 1.402 nan 8.310 nan 0.000 0.630 18 S N 0.762 116.468 115.700 0.011 0.000 2.158 18 S HA 0.400 4.870 4.470 0.000 0.000 0.160 18 S C 0.034 174.647 174.600 0.021 0.000 1.693 18 S CA -0.620 57.586 58.200 0.011 0.000 1.251 18 S CB 1.111 64.315 63.200 0.007 0.000 1.153 18 S HN 0.404 nan 8.310 nan 0.000 0.439 19 E N 1.421 121.637 120.200 0.027 0.000 2.624 19 E HA 0.002 4.352 4.350 0.000 0.000 0.210 19 E C 2.044 178.669 176.600 0.042 0.000 0.997 19 E CA -0.144 56.282 56.400 0.043 0.000 0.999 19 E CB 0.325 30.060 29.700 0.058 0.000 1.040 19 E HN 0.541 nan 8.360 nan 0.000 0.469 20 Q N 0.992 120.808 119.800 0.027 0.000 2.152 20 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 20 Q C 1.175 177.194 176.000 0.032 0.000 0.985 20 Q CA 1.585 57.402 55.803 0.023 0.000 0.863 20 Q CB -0.259 28.483 28.738 0.007 0.000 0.904 20 Q HN 0.397 nan 8.270 nan 0.000 0.422 21 E N 0.412 120.631 120.200 0.032 0.000 2.118 21 E HA -0.121 4.229 4.350 0.000 0.000 0.195 21 E C 2.201 178.825 176.600 0.041 0.000 0.992 21 E CA 1.523 57.944 56.400 0.034 0.000 0.804 21 E CB 0.092 29.813 29.700 0.035 0.000 0.741 21 E HN 0.231 nan 8.360 nan 0.000 0.458 22 V N 0.744 120.687 119.914 0.049 0.000 2.407 22 V HA -0.170 3.950 4.120 0.000 0.000 0.245 22 V C 2.356 178.485 176.094 0.059 0.000 1.041 22 V CA 1.509 63.840 62.300 0.053 0.000 1.040 22 V CB -0.404 31.456 31.823 0.061 0.000 0.671 22 V HN 0.159 nan 8.190 nan 0.000 0.455 23 R N 0.611 121.154 120.500 0.072 0.000 2.103 23 R HA -0.274 4.066 4.340 0.000 0.000 0.242 23 R C 2.465 178.818 176.300 0.089 0.000 1.142 23 R CA 2.316 58.476 56.100 0.100 0.000 0.960 23 R CB -0.355 30.015 30.300 0.116 0.000 0.858 23 R HN 0.753 nan 8.270 nan 0.000 0.439 24 Q N 0.291 120.129 119.800 0.063 0.000 2.119 24 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 24 Q C 2.013 178.035 176.000 0.038 0.000 0.972 24 Q CA 1.774 57.608 55.803 0.051 0.000 0.847 24 Q CB -0.253 28.506 28.738 0.036 0.000 0.903 24 Q HN 0.500 nan 8.270 nan 0.000 0.433 25 I N 0.525 121.113 120.570 0.031 0.000 2.163 25 I HA -0.284 3.886 4.170 0.000 0.000 0.243 25 I C 2.067 178.189 176.117 0.009 0.000 1.085 25 I CA 0.755 62.064 61.300 0.015 0.000 1.347 25 I CB -0.284 37.724 38.000 0.013 0.000 1.044 25 I HN 0.254 nan 8.210 nan 0.000 0.408 26 L N -0.232 121.004 121.223 0.021 0.000 2.012 26 L HA -0.220 4.120 4.340 0.000 0.000 0.210 26 L C 2.356 179.231 176.870 0.009 0.000 1.073 26 L CA 1.753 56.600 54.840 0.012 0.000 0.748 26 L CB -1.221 40.857 42.059 0.032 0.000 0.891 26 L HN 0.183 nan 8.230 nan 0.000 0.431 27 L N -0.597 120.649 121.223 0.039 0.000 2.046 27 L HA -0.194 4.146 4.340 0.000 0.000 0.208 27 L C 2.534 179.413 176.870 0.014 0.000 1.077 27 L CA 1.442 56.308 54.840 0.043 0.000 0.747 27 L CB -0.881 41.236 42.059 0.097 0.000 0.896 27 L HN 0.340 nan 8.230 nan 0.000 0.432 28 E N -0.965 119.240 120.200 0.009 0.000 2.077 28 E HA -0.201 4.149 4.350 0.000 0.000 0.193 28 E C 2.090 178.672 176.600 -0.030 0.000 0.989 28 E CA 1.033 57.428 56.400 -0.008 0.000 0.800 28 E CB 0.084 29.780 29.700 -0.007 0.000 0.746 28 E HN 0.423 nan 8.360 nan 0.000 0.452 29 E N 0.147 120.324 120.200 -0.039 0.000 2.072 29 E HA -0.175 4.175 4.350 0.000 0.000 0.191 29 E C 2.075 178.629 176.600 -0.077 0.000 0.985 29 E CA 1.039 57.399 56.400 -0.066 0.000 0.801 29 E CB -0.235 29.421 29.700 -0.073 0.000 0.750 29 E HN 0.252 nan 8.360 nan 0.000 0.452 30 A N 1.565 124.348 122.820 -0.062 0.000 1.902 30 A HA -0.065 4.255 4.320 0.000 0.000 0.217 30 A C 2.423 179.969 177.584 -0.064 0.000 1.181 30 A CA 1.997 53.992 52.037 -0.070 0.000 0.623 30 A CB -0.535 18.425 19.000 -0.067 0.000 0.818 30 A HN 0.264 nan 8.150 nan 0.000 0.443 31 A N -0.561 122.233 122.820 -0.044 0.000 1.930 31 A HA -0.127 4.193 4.320 0.000 0.000 0.217 31 A C 2.204 179.760 177.584 -0.046 0.000 1.175 31 A CA 1.627 53.643 52.037 -0.034 0.000 0.627 31 A CB -0.445 18.546 19.000 -0.015 0.000 0.815 31 A HN 0.505 nan 8.150 nan 0.000 0.443 32 R N -0.780 119.685 120.500 -0.059 0.000 2.127 32 R HA -0.006 4.334 4.340 0.000 0.000 0.238 32 R C 0.988 177.226 176.300 -0.103 0.000 1.134 32 R CA 1.301 57.357 56.100 -0.074 0.000 0.975 32 R CB -0.241 30.008 30.300 -0.085 0.000 0.865 32 R HN 0.521 nan 8.270 nan 0.000 0.447 33 L N 0.384 121.533 121.223 -0.124 0.000 2.769 33 L HA 0.185 4.525 4.340 0.000 0.000 0.240 33 L C -0.142 176.683 176.870 -0.075 0.000 1.163 33 L CA -0.087 54.657 54.840 -0.159 0.000 0.962 33 L CB 0.297 42.198 42.059 -0.263 0.000 1.258 33 L HN 0.191 nan 8.230 nan 0.000 0.513 34 Q N 0.024 119.789 119.800 -0.057 0.000 2.453 34 Q HA -0.221 4.119 4.340 0.000 0.000 0.294 34 Q C -0.198 175.775 176.000 -0.044 0.000 1.295 34 Q CA 0.692 56.473 55.803 -0.038 0.000 0.853 34 Q CB -1.228 27.497 28.738 -0.022 0.000 1.193 34 Q HN 0.243 nan 8.270 nan 0.000 0.461 35 K N 2.139 122.502 120.400 -0.061 0.000 2.185 35 K HA 0.141 4.461 4.320 0.000 0.000 0.269 35 K C -0.087 176.458 176.600 -0.092 0.000 0.987 35 K CA -0.618 55.618 56.287 -0.084 0.000 0.865 35 K CB 0.851 33.291 32.500 -0.099 0.000 1.090 35 K HN 0.118 nan 8.250 nan 0.000 0.450 36 E N 2.709 122.845 120.200 -0.106 0.000 2.415 36 E HA 0.036 4.386 4.350 0.000 0.000 0.263 36 E C -0.653 175.869 176.600 -0.130 0.000 0.995 36 E CA -0.151 56.190 56.400 -0.098 0.000 0.915 36 E CB 0.410 30.057 29.700 -0.089 0.000 0.951 36 E HN 0.085 nan 8.360 nan 0.000 0.449 37 V N 4.295 124.129 119.914 -0.134 0.000 2.495 37 V HA 0.429 4.549 4.120 0.000 0.000 0.298 37 V C 0.382 176.288 176.094 -0.313 0.000 1.031 37 V CA -0.784 61.373 62.300 -0.239 0.000 0.871 37 V CB 1.396 33.035 31.823 -0.308 0.000 0.988 37 V HN 0.578 nan 8.190 nan 0.000 0.432 38 R N 2.897 123.223 120.500 -0.289 0.000 2.828 38 R HA 0.806 5.146 4.340 0.000 0.000 0.264 38 R C -1.512 174.490 176.300 -0.496 0.000 1.022 38 R CA -0.495 55.461 56.100 -0.240 0.000 1.021 38 R CB 1.992 32.330 30.300 0.063 0.000 1.163 38 R HN 0.558 nan 8.270 nan 0.000 0.494 39 F N -0.151 119.843 119.950 0.074 0.000 2.588 39 F HA 0.266 4.793 4.527 0.000 0.000 0.314 39 F C 0.105 175.925 175.800 0.033 0.000 1.069 39 F CA -1.022 57.010 58.000 0.053 0.000 0.931 39 F CB 1.515 40.540 39.000 0.041 0.000 1.260 39 F HN 0.554 nan 8.300 nan 0.000 0.465 40 D N 0.123 120.656 120.400 0.221 0.000 2.466 40 D HA 0.289 4.929 4.640 0.000 0.000 0.262 40 D C 1.312 177.680 176.300 0.114 0.000 1.177 40 D CA -0.555 53.519 54.000 0.123 0.000 1.035 40 D CB 0.527 41.370 40.800 0.071 0.000 1.105 40 D HN 0.601 nan 8.370 nan 0.000 0.551 41 G N -0.907 107.931 108.800 0.063 0.000 2.470 41 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 41 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 41 G C 1.188 176.106 174.900 0.029 0.000 1.121 41 G CA 0.382 45.505 45.100 0.038 0.000 0.766 41 G HN 0.332 nan 8.290 nan 0.000 0.553 42 L N -0.145 121.104 121.223 0.042 0.000 2.567 42 L HA 0.364 4.704 4.340 0.000 0.000 0.225 42 L C 2.030 178.926 176.870 0.043 0.000 1.119 42 L CA 0.994 55.855 54.840 0.035 0.000 0.871 42 L CB 0.296 42.377 42.059 0.038 0.000 1.036 42 L HN 0.343 nan 8.230 nan 0.000 0.459 43 G N -1.640 107.203 108.800 0.072 0.000 2.159 43 G HA2 -0.258 3.702 3.960 0.000 0.000 0.227 43 G HA3 -0.258 3.702 3.960 0.000 0.000 0.227 43 G C 0.463 175.490 174.900 0.212 0.000 0.986 43 G CA 0.210 45.363 45.100 0.089 0.000 0.651 43 G HN 0.238 nan 8.290 nan 0.000 0.523 44 S N -0.280 115.533 115.700 0.190 0.000 2.549 44 S HA 0.388 4.858 4.470 0.000 0.000 0.286 44 S C 0.745 175.488 174.600 0.237 0.000 1.314 44 S CA -0.044 58.264 58.200 0.180 0.000 1.062 44 S CB 1.874 65.147 63.200 0.122 0.000 0.865 44 S HN 0.676 nan 8.310 nan 0.000 0.498 45 V N 4.795 124.814 119.914 0.176 0.000 2.432 45 V HA 0.258 4.378 4.120 0.000 0.000 0.275 45 V C -0.518 175.597 176.094 0.035 0.000 1.043 45 V CA -0.535 61.810 62.300 0.075 0.000 0.925 45 V CB 0.814 32.690 31.823 0.089 0.000 0.985 45 V HN 0.529 nan 8.190 nan 0.000 0.466 46 L N 7.148 128.357 121.223 -0.023 0.000 2.324 46 L HA 0.549 4.889 4.340 0.000 0.000 0.274 46 L C -0.253 176.698 176.870 0.135 0.000 1.012 46 L CA -0.207 54.719 54.840 0.144 0.000 0.859 46 L CB 1.053 43.225 42.059 0.189 0.000 1.224 46 L HN 0.462 nan 8.230 nan 0.000 0.429 47 I N 3.119 123.739 120.570 0.084 0.000 2.312 47 I HA 0.368 4.538 4.170 0.000 0.000 0.290 47 I C 0.648 176.598 176.117 -0.279 0.000 1.008 47 I CA -0.544 60.703 61.300 -0.088 0.000 1.226 47 I CB 1.086 39.036 38.000 -0.084 0.000 1.371 47 I HN 0.479 nan 8.210 nan 0.000 0.468 48 R N 6.354 126.477 120.500 -0.628 0.000 2.242 48 R HA 0.209 4.549 4.340 0.000 0.000 0.334 48 R C 0.861 176.828 176.300 -0.555 0.000 1.071 48 R CA -0.191 55.242 56.100 -1.111 0.000 0.922 48 R CB 0.652 30.155 30.300 -1.329 0.000 1.023 48 R HN 0.799 nan 8.270 nan 0.000 0.458 49 L N 3.934 124.893 121.223 -0.440 0.000 2.056 49 L HA -0.106 4.234 4.340 0.000 0.000 0.207 49 L C 0.298 177.048 176.870 -0.200 0.000 1.078 49 L CA 1.742 56.443 54.840 -0.232 0.000 0.749 49 L CB -0.057 41.910 42.059 -0.154 0.000 0.901 49 L HN 0.814 nan 8.230 nan 0.000 0.433 50 N N -2.401 116.153 118.700 -0.243 0.000 3.106 50 N HA 0.231 4.971 4.740 0.000 0.000 0.253 50 N C -1.462 173.953 175.510 -0.158 0.000 1.506 50 N CA -0.935 52.019 53.050 -0.161 0.000 0.876 50 N CB 1.298 39.721 38.487 -0.107 0.000 1.452 50 N HN -0.148 nan 8.380 nan 0.000 0.542 51 E N 0.120 120.264 120.200 -0.094 0.000 2.158 51 E HA 0.543 4.894 4.350 0.000 0.000 0.271 51 E C -1.569 175.013 176.600 -0.030 0.000 0.911 51 E CA -0.720 55.647 56.400 -0.055 0.000 0.767 51 E CB 1.917 31.592 29.700 -0.041 0.000 1.120 51 E HN 0.461 nan 8.360 nan 0.000 0.405 52 S N 0.815 116.512 115.700 -0.006 0.000 2.535 52 S HA 0.186 4.656 4.470 0.000 0.000 0.272 52 S C 0.235 174.848 174.600 0.021 0.000 1.149 52 S CA -0.536 57.666 58.200 0.004 0.000 0.888 52 S CB 1.242 64.443 63.200 0.002 0.000 1.110 52 S HN 0.550 nan 8.310 nan 0.000 0.463 53 T N 1.108 115.671 114.554 0.015 0.000 3.129 53 T HA 0.337 4.687 4.350 0.000 0.000 0.251 53 T C 1.089 175.799 174.700 0.016 0.000 1.117 53 T CA 0.328 62.439 62.100 0.018 0.000 1.034 53 T CB -0.358 68.516 68.868 0.010 0.000 0.968 53 T HN 0.791 nan 8.240 nan 0.000 0.526 54 G N 2.657 111.466 108.800 0.016 0.000 2.611 54 G HA2 0.497 4.457 3.960 0.000 0.000 0.273 54 G HA3 0.497 4.457 3.960 0.000 0.000 0.273 54 G C -2.477 172.437 174.900 0.023 0.000 1.305 54 G CA -1.476 43.631 45.100 0.012 0.000 1.010 54 G HN 0.212 nan 8.290 nan 0.000 0.509 55 P HA 0.153 nan 4.420 nan 0.000 0.269 55 P C -0.619 176.712 177.300 0.052 0.000 1.209 55 P CA -0.022 63.087 63.100 0.016 0.000 0.776 55 P CB 0.771 32.463 31.700 -0.013 0.000 0.876 56 K N 1.484 121.924 120.400 0.067 0.000 2.349 56 K HA 0.327 4.647 4.320 0.000 0.000 0.288 56 K C 0.038 176.701 176.600 0.105 0.000 1.058 56 K CA -0.440 55.922 56.287 0.126 0.000 0.953 56 K CB 0.479 33.038 32.500 0.098 0.000 0.997 56 K HN 0.228 nan 8.250 nan 0.000 0.477 60 C N 5.919 125.273 119.300 0.090 0.000 2.345 60 C HA 0.954 5.414 4.460 0.000 0.000 0.323 60 C C 0.358 175.407 174.990 0.098 0.000 1.276 60 C CA 0.194 59.269 59.018 0.096 0.000 1.543 60 C CB 0.619 28.417 27.740 0.098 0.000 2.211 60 C HN 0.957 nan 8.230 nan 0.000 0.493 61 A N 3.891 126.768 122.820 0.095 0.000 2.430 61 A HA 0.878 5.198 4.320 0.000 0.000 0.300 61 A C -0.779 176.882 177.584 0.127 0.000 1.124 61 A CA -0.502 51.583 52.037 0.080 0.000 0.766 61 A CB 0.942 19.962 19.000 0.033 0.000 1.328 61 A HN 1.125 nan 8.150 nan 0.000 0.424 65 E N -0.578 119.690 120.200 0.114 0.000 2.281 65 E HA 0.593 4.943 4.350 0.000 0.000 0.262 65 E C 0.062 176.659 176.600 -0.004 0.000 0.933 65 E CA -1.183 55.275 56.400 0.096 0.000 0.809 65 E CB 2.266 32.028 29.700 0.102 0.000 1.242 65 E HN 0.439 nan 8.360 nan 0.000 0.418 66 V N -0.840 119.029 119.914 -0.075 0.000 2.715 66 V HA 0.697 4.817 4.120 0.000 0.000 0.299 66 V C 0.365 176.333 176.094 -0.210 0.000 1.054 66 V CA 0.792 62.970 62.300 -0.205 0.000 1.077 66 V CB 0.334 31.946 31.823 -0.352 0.000 0.972 66 V HN 0.941 nan 8.190 nan 0.000 0.484 67 G N 2.878 111.425 108.800 -0.422 0.000 2.635 67 G HA2 0.676 4.636 3.960 0.000 0.000 0.194 67 G HA3 0.676 4.636 3.960 0.000 0.000 0.194 67 G C -1.484 172.798 174.900 -1.029 0.000 1.198 67 G CA -0.620 44.099 45.100 -0.634 0.000 0.972 67 G HN 0.718 nan 8.290 nan 0.000 0.520 71 R N 1.796 122.306 120.500 0.016 0.000 2.194 71 R HA 0.517 4.857 4.340 0.000 0.000 0.194 71 R C 0.539 176.855 176.300 0.026 0.000 0.985 71 R CA 1.008 57.120 56.100 0.021 0.000 1.104 71 R CB 0.867 31.181 30.300 0.023 0.000 1.092 71 R HN 0.696 nan 8.270 nan 0.000 0.555 72 S N -0.604 115.113 115.700 0.027 0.000 2.552 72 S HA 0.494 4.964 4.470 0.000 0.000 0.272 72 S C -1.836 172.796 174.600 0.054 0.000 1.150 72 S CA -0.726 57.503 58.200 0.049 0.000 0.849 72 S CB 1.322 64.549 63.200 0.044 0.000 1.113 72 S HN 0.118 nan 8.310 nan 0.000 0.458 73 I N 3.284 123.920 120.570 0.110 0.000 2.406 73 I HA 0.417 4.587 4.170 0.000 0.000 0.290 73 I C 0.504 176.754 176.117 0.222 0.000 0.999 73 I CA -0.180 61.191 61.300 0.119 0.000 1.124 73 I CB 1.982 39.986 38.000 0.007 0.000 1.289 73 I HN 0.641 nan 8.210 nan 0.000 0.441 74 S N 5.711 121.494 115.700 0.138 0.000 2.645 74 S HA 0.339 4.809 4.470 0.000 0.000 0.266 74 S C 1.283 175.978 174.600 0.158 0.000 1.258 74 S CA -0.545 57.723 58.200 0.113 0.000 0.990 74 S CB 0.808 64.040 63.200 0.055 0.000 0.967 74 S HN 0.758 nan 8.310 nan 0.000 0.556 75 R N 0.094 120.644 120.500 0.083 0.000 2.193 75 R HA -0.008 4.332 4.340 0.000 0.000 0.229 75 R C 0.780 177.128 176.300 0.080 0.000 1.110 75 R CA 1.522 57.666 56.100 0.074 0.000 0.988 75 R CB -0.522 29.782 30.300 0.005 0.000 0.871 75 R HN 0.644 nan 8.270 nan 0.000 0.458 76 E N 0.138 120.373 120.200 0.059 0.000 2.489 76 E HA 0.141 4.491 4.350 0.000 0.000 0.193 76 E C 0.807 177.430 176.600 0.038 0.000 1.057 76 E CA 0.734 57.158 56.400 0.040 0.000 0.866 76 E CB 0.820 30.534 29.700 0.022 0.000 0.916 76 E HN 0.602 nan 8.360 nan 0.000 0.500 77 G N 0.192 109.026 108.800 0.055 0.000 2.132 77 G HA2 -0.281 3.679 3.960 0.000 0.000 0.234 77 G HA3 -0.281 3.679 3.960 0.000 0.000 0.234 77 G C 0.358 175.260 174.900 0.003 0.000 0.989 77 G CA -0.029 45.085 45.100 0.023 0.000 0.676 77 G HN 0.497 nan 8.290 nan 0.000 0.522 78 A N -0.092 122.736 122.820 0.013 0.000 2.440 78 A HA 0.675 4.995 4.320 0.000 0.000 0.251 78 A C 0.470 178.051 177.584 -0.005 0.000 1.089 78 A CA 0.086 52.121 52.037 -0.003 0.000 0.779 78 A CB 0.260 19.260 19.000 -0.000 0.000 1.022 78 A HN 0.824 nan 8.150 nan 0.000 0.492 79 I N 3.156 123.711 120.570 -0.026 0.000 2.347 79 I HA 0.134 4.304 4.170 0.000 0.000 0.283 79 I C -0.648 175.448 176.117 -0.035 0.000 1.058 79 I CA -0.563 60.719 61.300 -0.031 0.000 1.202 79 I CB 0.829 38.801 38.000 -0.048 0.000 1.386 79 I HN 0.521 nan 8.210 nan 0.000 0.475 80 D N 6.150 126.541 120.400 -0.015 0.000 2.458 80 D HA 0.214 4.854 4.640 0.000 0.000 0.243 80 D C -0.002 176.289 176.300 -0.014 0.000 1.146 80 D CA 0.356 54.347 54.000 -0.014 0.000 0.877 80 D CB 1.505 42.307 40.800 0.004 0.000 1.176 80 D HN 0.273 nan 8.370 nan 0.000 0.461 81 V N -0.138 119.763 119.914 -0.022 0.000 2.914 81 V HA 0.673 4.793 4.120 0.000 0.000 0.314 81 V C -0.532 175.596 176.094 0.056 0.000 1.084 81 V CA -1.021 61.284 62.300 0.008 0.000 0.963 81 V CB 1.970 33.774 31.823 -0.032 0.000 1.025 81 V HN 0.336 nan 8.190 nan 0.000 0.432 82 L N 2.854 124.138 121.223 0.100 0.000 2.333 82 L HA 0.672 5.012 4.340 0.000 0.000 0.269 82 L C -2.386 174.599 176.870 0.192 0.000 1.010 82 L CA -1.959 52.954 54.840 0.121 0.000 0.818 82 L CB 2.808 44.905 42.059 0.064 0.000 1.306 82 L HN 0.515 nan 8.230 nan 0.000 0.430 83 P HA 0.139 nan 4.420 nan 0.000 0.275 83 P C -1.004 176.240 177.300 -0.093 0.000 1.228 83 P CA -0.244 62.858 63.100 0.003 0.000 0.786 83 P CB 1.409 33.115 31.700 0.009 0.000 0.927 84 V N 2.550 122.333 119.914 -0.219 0.000 2.349 84 V HA 0.645 4.765 4.120 0.000 0.000 0.284 84 V C 0.659 176.636 176.094 -0.196 0.000 1.014 84 V CA 0.432 62.640 62.300 -0.153 0.000 0.826 84 V CB 0.328 32.076 31.823 -0.125 0.000 1.009 84 V HN 1.135 nan 8.190 nan 0.000 0.431 85 G N 4.994 113.709 108.800 -0.142 0.000 2.757 85 G HA2 -0.198 3.762 3.960 0.000 0.000 0.638 85 G HA3 -0.198 3.762 3.960 0.000 0.000 0.638 85 G C -0.437 174.373 174.900 -0.149 0.000 1.344 85 G CA -0.481 44.523 45.100 -0.159 0.000 0.855 85 G HN 0.745 nan 8.290 nan 0.000 0.537 86 N N 0.018 118.641 118.700 -0.129 0.000 2.868 86 N HA 0.404 5.144 4.740 0.000 0.000 0.252 86 N C 0.266 175.777 175.510 0.001 0.000 1.130 86 N CA -0.346 52.696 53.050 -0.013 0.000 1.026 86 N CB 1.083 39.636 38.487 0.109 0.000 1.335 86 N HN 0.559 nan 8.380 nan 0.000 0.516 87 V N 2.572 122.456 119.914 -0.051 0.000 2.521 87 V HA 0.068 4.189 4.120 0.000 0.000 0.286 87 V C 1.308 177.482 176.094 0.134 0.000 1.034 87 V CA -0.349 61.975 62.300 0.039 0.000 1.045 87 V CB 0.191 31.999 31.823 -0.025 0.000 0.974 87 V HN 0.588 nan 8.190 nan 0.000 0.480 91 A N 0.091 122.979 122.820 0.113 0.000 2.610 91 A HA 0.514 4.834 4.320 0.000 0.000 0.286 91 A C 1.003 178.786 177.584 0.332 0.000 1.306 91 A CA 0.054 52.195 52.037 0.174 0.000 0.942 91 A CB -0.335 18.745 19.000 0.134 0.000 1.112 91 A HN 0.306 nan 8.150 nan 0.000 0.527 92 R N -0.469 120.160 120.500 0.216 0.000 2.565 92 R HA 0.216 4.556 4.340 0.000 0.000 0.347 92 R C -0.500 175.837 176.300 0.063 0.000 1.010 92 R CA 0.118 56.326 56.100 0.180 0.000 1.126 92 R CB 0.632 31.039 30.300 0.180 0.000 1.331 92 R HN 0.467 nan 8.270 nan 0.000 0.552 93 Q N 0.870 120.710 119.800 0.067 0.000 2.310 93 Q HA 0.337 4.677 4.340 0.000 0.000 0.270 93 Q C -0.595 175.420 176.000 0.025 0.000 1.025 93 Q CA -0.554 55.264 55.803 0.027 0.000 0.772 93 Q CB 2.273 31.026 28.738 0.024 0.000 1.253 93 Q HN 0.134 nan 8.270 nan 0.000 0.450 94 L N 2.371 123.596 121.223 0.003 0.000 3.677 94 L HA -0.267 4.073 4.340 0.000 0.000 0.464 94 L C -0.741 176.143 176.870 0.025 0.000 1.278 94 L CA 0.525 55.367 54.840 0.003 0.000 0.806 94 L CB -1.218 40.843 42.059 0.003 0.000 1.610 94 L HN 0.627 nan 8.230 nan 0.000 0.867 95 Q N 0.260 120.083 119.800 0.039 0.000 2.333 95 Q HA 0.465 4.805 4.340 0.000 0.000 0.265 95 Q C -2.199 173.848 176.000 0.078 0.000 0.989 95 Q CA -1.970 53.898 55.803 0.108 0.000 0.842 95 Q CB 1.723 30.614 28.738 0.255 0.000 1.262 95 Q HN 0.010 nan 8.270 nan 0.000 0.451 96 P HA 0.010 nan 4.420 nan 0.000 0.267 96 P C -0.551 176.807 177.300 0.097 0.000 1.205 96 P CA 0.097 63.238 63.100 0.067 0.000 0.765 96 P CB 0.683 32.422 31.700 0.064 0.000 0.828 97 V N 1.299 121.229 119.914 0.026 0.000 3.167 97 V HA 0.839 4.959 4.120 0.000 0.000 0.310 97 V C -0.919 175.175 176.094 0.000 0.000 1.207 97 V CA -1.249 61.051 62.300 0.000 0.000 1.059 97 V CB 2.582 34.339 31.823 -0.110 0.000 1.079 97 V HN 0.571 nan 8.190 nan 0.000 0.446 98 R N 0.668 121.168 120.500 0.000 0.000 2.698 98 R HA 0.796 5.136 4.340 0.000 0.000 0.275 98 R C -1.709 174.588 176.300 -0.005 0.000 1.001 98 R CA -0.877 55.223 56.100 0.001 0.000 0.896 98 R CB 2.236 32.547 30.300 0.019 0.000 1.218 98 R HN 0.723 nan 8.270 nan 0.000 0.462 99 I N 1.835 122.399 120.570 -0.011 0.000 2.377 99 I HA 0.270 4.441 4.170 0.000 0.000 0.293 99 I C -0.337 175.777 176.117 -0.005 0.000 0.987 99 I CA -0.850 60.443 61.300 -0.011 0.000 1.185 99 I CB 2.314 40.300 38.000 -0.023 0.000 1.341 99 I HN 0.605 nan 8.210 nan 0.000 0.455 100 T N 3.906 118.459 114.554 -0.000 0.000 2.743 100 T HA 0.301 4.651 4.350 0.000 0.000 0.292 100 T C 0.398 175.096 174.700 -0.004 0.000 0.972 100 T CA -0.655 61.446 62.100 0.001 0.000 0.967 100 T CB 0.969 69.842 68.868 0.008 0.000 0.926 100 T HN 0.747 nan 8.240 nan 0.000 0.459 101 T N 1.264 115.813 114.554 -0.008 0.000 2.788 101 T HA 0.311 4.661 4.350 0.000 0.000 0.280 101 T C 1.448 176.143 174.700 -0.008 0.000 0.984 101 T CA -0.790 61.303 62.100 -0.012 0.000 0.972 101 T CB 0.866 69.724 68.868 -0.016 0.000 1.039 101 T HN 0.494 nan 8.240 nan 0.000 0.530 102 R N 0.151 120.645 120.500 -0.010 0.000 2.152 102 R HA -0.030 4.310 4.340 0.000 0.000 0.232 102 R C 1.857 178.153 176.300 -0.007 0.000 1.117 102 R CA 1.430 57.525 56.100 -0.008 0.000 0.981 102 R CB -0.242 30.053 30.300 -0.009 0.000 0.870 102 R HN 0.734 nan 8.270 nan 0.000 0.451 103 E N 0.569 120.765 120.200 -0.007 0.000 2.476 103 E HA -0.024 4.326 4.350 0.000 0.000 0.191 103 E C -0.269 176.329 176.600 -0.003 0.000 1.064 103 E CA 0.027 56.423 56.400 -0.006 0.000 0.866 103 E CB 0.326 30.022 29.700 -0.007 0.000 0.952 103 E HN 0.086 nan 8.360 nan 0.000 0.492 104 E N -1.374 118.824 120.200 -0.002 0.000 3.070 104 E HA -0.218 4.132 4.350 0.000 0.000 0.285 104 E C -0.582 176.019 176.600 0.002 0.000 0.972 104 E CA 0.512 56.913 56.400 0.001 0.000 0.915 104 E CB -2.694 27.008 29.700 0.004 0.000 1.466 104 E HN 0.313 nan 8.360 nan 0.000 0.432 105 C N 0.907 120.206 119.300 -0.001 0.000 2.539 105 C HA 0.375 4.836 4.460 0.000 0.000 0.392 105 C C 1.084 176.073 174.990 -0.001 0.000 1.269 105 C CA -0.310 58.707 59.018 -0.002 0.000 2.250 105 C CB 0.354 28.090 27.740 -0.006 0.000 2.584 105 C HN 0.102 nan 8.230 nan 0.000 0.589 106 K N 2.350 122.752 120.400 0.002 0.000 2.339 106 K HA 0.594 4.914 4.320 0.000 0.000 0.264 106 K C -1.286 175.314 176.600 0.000 0.000 0.986 106 K CA -0.158 56.131 56.287 0.004 0.000 0.866 106 K CB 1.124 33.631 32.500 0.013 0.000 1.103 106 K HN 0.459 nan 8.250 nan 0.000 0.441 107 I N 5.585 126.152 120.570 -0.006 0.000 2.355 107 I HA 0.251 4.421 4.170 0.000 0.000 0.288 107 I C -2.107 174.004 176.117 -0.010 0.000 0.999 107 I CA -2.301 58.992 61.300 -0.010 0.000 1.163 107 I CB 1.210 39.199 38.000 -0.020 0.000 1.316 107 I HN 0.403 nan 8.210 nan 0.000 0.454 108 P HA 0.445 nan 4.420 nan 0.000 0.274 108 P C -0.175 177.116 177.300 -0.015 0.000 1.231 108 P CA -0.172 62.925 63.100 -0.004 0.000 0.790 108 P CB 1.310 33.012 31.700 0.003 0.000 0.951 109 G N 0.316 109.105 108.800 -0.019 0.000 2.608 109 G HA2 0.493 4.453 3.960 0.000 0.000 0.291 109 G HA3 0.493 4.453 3.960 0.000 0.000 0.291 109 G C -2.313 172.566 174.900 -0.035 0.000 1.425 109 G CA -0.566 44.514 45.100 -0.032 0.000 0.787 109 G HN 0.524 nan 8.290 nan 0.000 0.484 110 L N 0.478 121.675 121.223 -0.044 0.000 2.305 110 L HA 0.741 5.081 4.340 0.000 0.000 0.284 110 L C -0.472 176.348 176.870 -0.083 0.000 1.013 110 L CA -0.815 53.997 54.840 -0.046 0.000 0.819 110 L CB 1.450 43.492 42.059 -0.029 0.000 1.227 110 L HN 0.574 nan 8.230 nan 0.000 0.417 111 L N 4.654 125.807 121.223 -0.116 0.000 2.326 111 L HA 0.562 4.902 4.340 0.000 0.000 0.278 111 L C -0.938 175.855 176.870 -0.128 0.000 1.092 111 L CA 0.311 55.036 54.840 -0.192 0.000 0.810 111 L CB 1.058 42.901 42.059 -0.360 0.000 1.153 111 L HN 0.730 nan 8.230 nan 0.000 0.439 112 D N 2.441 122.767 120.400 -0.123 0.000 2.661 112 D HA 0.739 5.379 4.640 0.000 0.000 0.228 112 D C -0.892 175.363 176.300 -0.074 0.000 1.210 112 D CA -0.061 53.894 54.000 -0.075 0.000 0.826 112 D CB 2.242 43.014 40.800 -0.047 0.000 1.542 112 D HN 0.716 nan 8.370 nan 0.000 0.447 113 G N 0.622 109.397 108.800 -0.042 0.000 2.680 113 G HA2 0.455 4.415 3.960 0.000 0.000 0.290 113 G HA3 0.455 4.415 3.960 0.000 0.000 0.290 113 G C -1.191 173.704 174.900 -0.009 0.000 1.355 113 G CA -0.668 44.416 45.100 -0.026 0.000 0.903 113 G HN 0.366 nan 8.290 nan 0.000 0.474 114 D N 0.475 120.873 120.400 -0.003 0.000 2.312 114 D HA 0.239 4.879 4.640 0.000 0.000 0.252 114 D C 0.321 176.626 176.300 0.009 0.000 1.150 114 D CA 0.105 54.107 54.000 0.002 0.000 0.870 114 D CB 1.399 42.200 40.800 0.002 0.000 1.153 114 D HN 0.176 nan 8.370 nan 0.000 0.457 115 R N 2.485 122.990 120.500 0.009 0.000 2.297 115 R HA 0.199 4.539 4.340 0.000 0.000 0.308 115 R C -0.609 175.698 176.300 0.011 0.000 1.029 115 R CA -0.288 55.819 56.100 0.013 0.000 0.929 115 R CB 0.687 30.995 30.300 0.013 0.000 1.046 115 R HN 0.446 nan 8.270 nan 0.000 0.461 116 Q N 2.878 122.686 119.800 0.013 0.000 2.490 116 Q HA 0.236 4.576 4.340 0.000 0.000 0.255 116 Q C 0.241 176.248 176.000 0.011 0.000 0.997 116 Q CA 0.009 55.818 55.803 0.010 0.000 0.709 116 Q CB 1.996 30.740 28.738 0.010 0.000 1.255 116 Q HN 1.074 nan 8.270 nan 0.000 0.486 117 G N 3.672 112.477 108.800 0.009 0.000 2.574 117 G HA2 -0.488 3.472 3.960 0.000 0.000 0.301 117 G HA3 -0.488 3.472 3.960 0.000 0.000 0.301 117 G C 0.702 175.608 174.900 0.010 0.000 1.166 117 G CA 0.903 46.008 45.100 0.008 0.000 0.971 117 G HN 0.669 nan 8.290 nan 0.000 0.542 118 N N 0.811 119.517 118.700 0.010 0.000 2.171 118 N HA 0.011 4.751 4.740 0.000 0.000 0.184 118 N C 0.383 175.904 175.510 0.019 0.000 1.021 118 N CA 1.568 54.625 53.050 0.012 0.000 0.854 118 N CB 0.025 38.517 38.487 0.009 0.000 0.994 118 N HN 0.537 nan 8.380 nan 0.000 0.426 119 D N 0.391 120.803 120.400 0.020 0.000 2.255 119 D HA 0.177 4.817 4.640 0.000 0.000 0.249 119 D C -0.870 175.448 176.300 0.029 0.000 1.078 119 D CA -0.154 53.862 54.000 0.027 0.000 0.896 119 D CB 2.198 43.013 40.800 0.024 0.000 1.194 119 D HN -0.133 nan 8.370 nan 0.000 0.429 120 V N 2.045 121.983 119.914 0.040 0.000 2.378 120 V HA 0.378 4.498 4.120 0.000 0.000 0.288 120 V C 0.129 176.252 176.094 0.047 0.000 1.016 120 V CA -0.283 62.042 62.300 0.041 0.000 0.840 120 V CB 1.532 33.386 31.823 0.052 0.000 0.994 120 V HN 0.507 nan 8.190 nan 0.000 0.431 121 S N 2.319 118.039 115.700 0.033 0.000 2.851 121 S HA 0.960 5.430 4.470 0.000 0.000 0.313 121 S C 0.119 174.730 174.600 0.018 0.000 1.163 121 S CA 0.045 58.265 58.200 0.033 0.000 0.850 121 S CB 1.809 65.027 63.200 0.030 0.000 1.245 121 S HN 1.861 nan 8.310 nan 0.000 0.558 125 V N 1.438 121.281 119.914 -0.118 0.000 2.483 125 V HA 0.319 4.439 4.120 0.000 0.000 0.295 125 V C -0.561 175.488 176.094 -0.075 0.000 1.035 125 V CA -0.460 61.770 62.300 -0.118 0.000 0.896 125 V CB 1.772 33.519 31.823 -0.128 0.000 0.986 125 V HN 0.595 nan 8.190 nan 0.000 0.447 126 D N 3.508 123.869 120.400 -0.065 0.000 2.381 126 D HA 0.394 5.034 4.640 0.000 0.000 0.235 126 D C 0.451 176.727 176.300 -0.040 0.000 1.068 126 D CA -0.464 53.509 54.000 -0.045 0.000 0.832 126 D CB 1.561 42.339 40.800 -0.037 0.000 1.101 126 D HN 0.546 nan 8.370 nan 0.000 0.515 127 I N 0.602 121.150 120.570 -0.036 0.000 3.941 127 I HA 0.470 4.640 4.170 0.000 0.000 0.335 127 I C 1.123 177.226 176.117 -0.024 0.000 1.402 127 I CA -0.289 60.993 61.300 -0.031 0.000 1.112 127 I CB 0.337 38.316 38.000 -0.035 0.000 1.043 127 I HN 0.483 nan 8.210 nan 0.000 0.395 128 G N 1.389 110.176 108.800 -0.021 0.000 2.157 128 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 128 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 128 G C 0.408 175.299 174.900 -0.014 0.000 0.979 128 G CA -0.041 45.050 45.100 -0.016 0.000 0.650 128 G HN 0.929 nan 8.290 nan 0.000 0.529 129 A N -0.398 122.412 122.820 -0.018 0.000 2.351 129 A HA 0.775 5.095 4.320 0.000 0.000 0.257 129 A C 1.190 178.771 177.584 -0.006 0.000 1.087 129 A CA 0.534 52.562 52.037 -0.015 0.000 0.798 129 A CB 0.369 19.354 19.000 -0.026 0.000 1.033 129 A HN 0.454 nan 8.150 nan 0.000 0.488 130 R N -0.370 120.130 120.500 0.001 0.000 2.446 130 R HA 0.152 4.492 4.340 0.000 0.000 0.254 130 R C -0.142 176.171 176.300 0.021 0.000 0.918 130 R CA 0.913 57.018 56.100 0.008 0.000 1.069 130 R CB 0.557 30.861 30.300 0.007 0.000 1.194 130 R HN 0.864 nan 8.270 nan 0.000 0.534 131 T N -4.282 110.289 114.554 0.027 0.000 2.883 131 T HA 0.124 4.474 4.350 0.000 0.000 0.301 131 T C 0.296 175.045 174.700 0.082 0.000 1.158 131 T CA -0.850 61.286 62.100 0.060 0.000 1.007 131 T CB 1.384 70.288 68.868 0.059 0.000 1.186 131 T HN 0.067 nan 8.240 nan 0.000 0.499 132 Y N 1.499 121.795 120.300 -0.007 0.000 2.114 132 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 132 Y C 1.874 177.770 175.900 -0.006 0.000 1.165 132 Y CA 2.406 60.501 58.100 -0.007 0.000 1.148 132 Y CB -0.327 38.129 38.460 -0.006 0.000 0.972 132 Y HN 0.735 nan 8.280 nan 0.000 0.504 133 D N -0.029 120.441 120.400 0.117 0.000 2.178 133 D HA -0.149 4.491 4.640 0.000 0.000 0.202 133 D C 1.983 178.253 176.300 -0.050 0.000 0.974 133 D CA 1.417 55.433 54.000 0.027 0.000 0.841 133 D CB -0.238 40.617 40.800 0.091 0.000 0.953 133 D HN 0.588 nan 8.370 nan 0.000 0.478 134 E N 0.368 120.549 120.200 -0.032 0.000 2.085 134 E HA -0.087 4.263 4.350 0.000 0.000 0.194 134 E C 0.976 177.529 176.600 -0.079 0.000 0.994 134 E CA 0.402 56.777 56.400 -0.041 0.000 0.801 134 E CB 0.258 29.945 29.700 -0.023 0.000 0.743 134 E HN 0.065 nan 8.360 nan 0.000 0.453 138 A N 0.634 123.420 122.820 -0.057 0.000 2.209 138 A HA 0.380 4.700 4.320 0.000 0.000 0.212 138 A C 1.529 179.086 177.584 -0.044 0.000 1.158 138 A CA 1.566 53.576 52.037 -0.046 0.000 0.742 138 A CB -0.488 18.483 19.000 -0.048 0.000 0.790 138 A HN 0.662 nan 8.150 nan 0.000 0.472 139 G N -1.279 107.489 108.800 -0.053 0.000 2.157 139 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 139 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 139 G C 0.138 175.008 174.900 -0.050 0.000 0.979 139 G CA 0.172 45.245 45.100 -0.045 0.000 0.650 139 G HN 0.455 nan 8.290 nan 0.000 0.529 140 I N 1.354 121.883 120.570 -0.068 0.000 2.529 140 I HA 0.482 4.652 4.170 0.000 0.000 0.284 140 I C 0.686 176.756 176.117 -0.078 0.000 1.082 140 I CA -0.211 61.048 61.300 -0.067 0.000 1.406 140 I CB 0.664 38.620 38.000 -0.074 0.000 1.405 140 I HN 0.002 nan 8.210 nan 0.000 0.548 141 R N 5.456 125.926 120.500 -0.051 0.000 2.740 141 R HA 0.445 4.785 4.340 0.000 0.000 0.273 141 R C -2.752 173.537 176.300 -0.019 0.000 0.998 141 R CA -2.416 53.662 56.100 -0.038 0.000 0.900 141 R CB 1.118 31.405 30.300 -0.023 0.000 1.223 141 R HN 0.166 nan 8.270 nan 0.000 0.466 142 P HA -0.010 nan 4.420 nan 0.000 0.263 142 P C 0.766 178.068 177.300 0.005 0.000 1.175 142 P CA 1.402 64.507 63.100 0.008 0.000 0.761 142 P CB 0.351 32.063 31.700 0.021 0.000 0.794 143 G N 1.846 110.649 108.800 0.006 0.000 2.213 143 G HA2 -0.185 3.775 3.960 0.000 0.000 0.236 143 G HA3 -0.185 3.775 3.960 0.000 0.000 0.236 143 G C -0.104 174.797 174.900 0.003 0.000 0.991 143 G CA -0.334 44.770 45.100 0.005 0.000 0.629 143 G HN 0.506 nan 8.290 nan 0.000 0.517 144 D N 1.553 121.953 120.400 -0.000 0.000 2.424 144 D HA 0.399 5.039 4.640 0.000 0.000 0.244 144 D C 1.335 177.638 176.300 0.005 0.000 1.134 144 D CA 0.003 54.002 54.000 -0.002 0.000 0.881 144 D CB 0.507 41.301 40.800 -0.009 0.000 1.191 144 D HN 0.781 nan 8.370 nan 0.000 0.445 145 R N 0.228 120.732 120.500 0.006 0.000 2.539 145 R HA 0.459 4.799 4.340 0.000 0.000 0.275 145 R C -0.987 175.322 176.300 0.015 0.000 1.077 145 R CA -0.584 55.522 56.100 0.010 0.000 1.097 145 R CB 0.496 30.800 30.300 0.007 0.000 1.018 145 R HN 0.092 nan 8.270 nan 0.000 0.483 146 V N 2.265 122.198 119.914 0.032 0.000 2.577 146 V HA 0.409 4.529 4.120 0.000 0.000 0.303 146 V C -0.240 175.878 176.094 0.039 0.000 1.042 146 V CA -0.656 61.670 62.300 0.044 0.000 0.872 146 V CB 1.748 33.619 31.823 0.079 0.000 0.998 146 V HN 1.090 nan 8.190 nan 0.000 0.423 147 T N 0.707 115.260 114.554 -0.001 0.000 2.906 147 T HA 0.744 5.094 4.350 0.000 0.000 0.295 147 T C -0.484 174.195 174.700 -0.035 0.000 1.075 147 T CA -0.652 61.428 62.100 -0.033 0.000 1.005 147 T CB 1.412 70.304 68.868 0.041 0.000 1.136 147 T HN 0.133 nan 8.240 nan 0.000 0.498 148 F N 1.330 121.358 119.950 0.129 0.000 2.595 148 F HA 0.213 4.740 4.527 0.000 0.000 0.359 148 F C 1.384 177.221 175.800 0.062 0.000 1.147 148 F CA -0.063 57.997 58.000 0.100 0.000 1.341 148 F CB 0.371 39.419 39.000 0.081 0.000 1.104 148 F HN 0.636 nan 8.300 nan 0.000 0.603 149 D N 1.816 122.356 120.400 0.235 0.000 3.057 149 D HA 0.094 4.734 4.640 0.000 0.000 0.246 149 D C -0.664 175.705 176.300 0.115 0.000 1.238 149 D CA -0.001 54.078 54.000 0.132 0.000 0.949 149 D CB -0.317 40.536 40.800 0.089 0.000 1.086 149 D HN 0.343 nan 8.370 nan 0.000 0.487 150 T N 0.628 115.257 114.554 0.125 0.000 2.767 150 T HA 0.298 4.648 4.350 0.000 0.000 0.284 150 T C 0.224 174.976 174.700 0.087 0.000 0.973 150 T CA -0.517 61.631 62.100 0.080 0.000 0.996 150 T CB 1.452 70.349 68.868 0.048 0.000 0.927 150 T HN -0.006 nan 8.240 nan 0.000 0.456 151 T N 3.922 118.518 114.554 0.070 0.000 2.832 151 T HA 0.298 4.648 4.350 0.000 0.000 0.296 151 T C 0.027 174.796 174.700 0.116 0.000 0.968 151 T CA -0.456 61.704 62.100 0.100 0.000 1.107 151 T CB 0.030 68.942 68.868 0.072 0.000 0.916 151 T HN 0.477 nan 8.240 nan 0.000 0.517 152 F N 3.672 123.648 119.950 0.044 0.000 2.578 152 F HA 0.208 4.735 4.527 0.000 0.000 0.376 152 F C 0.468 176.300 175.800 0.054 0.000 1.085 152 F CA 0.153 58.193 58.000 0.065 0.000 1.260 152 F CB 0.300 39.365 39.000 0.108 0.000 1.095 152 F HN 0.480 nan 8.300 nan 0.000 0.573 153 Q N 4.385 123.775 119.800 -0.684 0.000 2.389 153 Q HA 0.487 4.827 4.340 0.000 0.000 0.277 153 Q C -1.349 174.299 176.000 -0.586 0.000 1.082 153 Q CA -1.282 54.239 55.803 -0.470 0.000 0.810 153 Q CB 2.717 31.322 28.738 -0.221 0.000 1.374 153 Q HN 0.474 nan 8.270 nan 0.000 0.422 154 V N 2.740 122.473 119.914 -0.302 0.000 2.498 154 V HA 0.214 4.334 4.120 0.000 0.000 0.279 154 V C -0.264 175.762 176.094 -0.113 0.000 1.048 154 V CA -0.357 61.836 62.300 -0.177 0.000 0.967 154 V CB 0.766 32.557 31.823 -0.054 0.000 0.988 154 V HN 0.520 nan 8.190 nan 0.000 0.473 155 L N 6.795 127.971 121.223 -0.078 0.000 2.358 155 L HA 0.636 4.976 4.340 0.000 0.000 0.268 155 L C -2.101 174.751 176.870 -0.030 0.000 1.032 155 L CA -2.208 52.611 54.840 -0.036 0.000 0.805 155 L CB 0.843 42.902 42.059 -0.000 0.000 1.253 155 L HN 0.417 nan 8.230 nan 0.000 0.452 156 P HA 0.153 nan 4.420 nan 0.000 0.270 156 P C -0.817 176.442 177.300 -0.069 0.000 1.223 156 P CA 0.185 63.197 63.100 -0.146 0.000 0.785 156 P CB 0.092 31.691 31.700 -0.169 0.000 0.923 157 H N -0.388 118.688 119.070 0.011 0.000 2.839 157 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 157 H C -0.287 175.045 175.328 0.008 0.000 1.224 157 H CA 0.470 56.524 56.048 0.010 0.000 1.144 157 H CB -2.661 27.109 29.762 0.013 0.000 1.372 157 H HN 0.357 nan 8.280 nan 0.000 0.408 158 Q N -1.750 118.079 119.800 0.048 0.000 2.460 158 Q HA -0.211 4.130 4.340 0.000 0.000 0.311 158 Q C -0.298 175.727 176.000 0.042 0.000 1.396 158 Q CA 1.464 57.290 55.803 0.038 0.000 0.838 158 Q CB -0.793 27.968 28.738 0.037 0.000 1.140 158 Q HN 0.682 nan 8.270 nan 0.000 0.415 159 R N -0.754 119.772 120.500 0.044 0.000 2.892 159 R HA 0.861 5.201 4.340 0.000 0.000 0.265 159 R C 0.144 176.460 176.300 0.027 0.000 1.025 159 R CA -0.563 55.564 56.100 0.045 0.000 0.982 159 R CB 1.871 32.210 30.300 0.065 0.000 1.185 159 R HN 0.118 nan 8.270 nan 0.000 0.484 163 K N -0.796 119.486 120.400 -0.196 0.000 2.138 163 K HA 0.607 4.927 4.320 0.000 0.000 0.251 163 K C 0.859 177.483 176.600 0.039 0.000 1.015 163 K CA 0.589 56.817 56.287 -0.098 0.000 0.917 163 K CB 1.410 33.950 32.500 0.067 0.000 1.021 163 K HN 2.246 nan 8.250 nan 0.000 0.485 164 A N 0.559 123.442 122.820 0.106 0.000 2.847 164 A HA -0.167 4.153 4.320 0.000 0.000 0.263 164 A C 0.689 178.474 177.584 0.336 0.000 1.391 164 A CA 0.827 52.986 52.037 0.204 0.000 0.866 164 A CB -2.350 16.761 19.000 0.184 0.000 1.057 164 A HN 0.691 nan 8.150 nan 0.000 0.673 165 F N 0.664 120.666 119.950 0.087 0.000 2.202 165 F HA -0.005 4.522 4.527 -0.000 0.000 0.301 165 F C 1.419 177.248 175.800 0.049 0.000 1.082 165 F CA 1.435 59.474 58.000 0.066 0.000 1.313 165 F CB -0.374 38.664 39.000 0.063 0.000 1.024 165 F HN 0.508 nan 8.300 nan 0.000 0.495 166 D N 0.445 121.008 120.400 0.272 0.000 2.422 166 D HA 0.059 4.699 4.640 0.000 0.000 0.227 166 D C -0.458 175.922 176.300 0.133 0.000 1.190 166 D CA 0.205 54.319 54.000 0.192 0.000 0.905 166 D CB 0.106 41.081 40.800 0.292 0.000 1.034 166 D HN -0.036 nan 8.370 nan 0.000 0.507 167 D N 2.495 122.842 120.400 -0.087 0.000 2.720 167 D HA 0.110 4.750 4.640 0.000 0.000 0.285 167 D C 1.111 177.351 176.300 -0.100 0.000 1.359 167 D CA -0.220 53.641 54.000 -0.232 0.000 0.818 167 D CB 0.314 40.592 40.800 -0.870 0.000 1.108 167 D HN 0.184 nan 8.370 nan 0.000 0.474 168 R N -0.057 120.456 120.500 0.022 0.000 2.148 168 R HA 0.030 4.370 4.340 0.000 0.000 0.227 168 R C 1.892 178.200 176.300 0.014 0.000 1.103 168 R CA 0.324 56.452 56.100 0.046 0.000 0.983 168 R CB -0.345 30.023 30.300 0.115 0.000 0.874 168 R HN 0.360 nan 8.270 nan 0.000 0.451 169 L N 0.343 121.536 121.223 -0.049 0.000 2.042 169 L HA -0.174 4.166 4.340 0.000 0.000 0.210 169 L C 2.185 179.065 176.870 0.018 0.000 1.076 169 L CA 1.383 56.153 54.840 -0.116 0.000 0.749 169 L CB -0.376 41.567 42.059 -0.193 0.000 0.893 169 L HN 0.107 nan 8.230 nan 0.000 0.432 170 S N -1.405 114.301 115.700 0.011 0.000 2.414 170 S HA -0.122 4.348 4.470 0.000 0.000 0.227 170 S C 2.094 176.718 174.600 0.040 0.000 1.022 170 S CA 0.903 59.121 58.200 0.030 0.000 0.958 170 S CB -0.294 62.912 63.200 0.009 0.000 0.797 170 S HN 0.443 nan 8.310 nan 0.000 0.493 171 C N 0.734 120.052 119.300 0.030 0.000 2.413 171 C HA -0.097 4.363 4.460 0.000 0.000 0.277 171 C C 2.330 177.348 174.990 0.047 0.000 1.265 171 C CA 0.565 59.604 59.018 0.035 0.000 1.752 171 C CB -1.354 26.406 27.740 0.034 0.000 1.998 171 C HN 0.730 nan 8.230 nan 0.000 0.489 172 Y N 1.350 121.618 120.300 -0.054 0.000 2.145 172 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 172 Y C 2.209 178.080 175.900 -0.049 0.000 1.145 172 Y CA 1.565 59.627 58.100 -0.064 0.000 1.148 172 Y CB -0.407 37.993 38.460 -0.099 0.000 0.981 172 Y HN 0.222 nan 8.280 nan 0.000 0.507 173 L N -0.329 120.963 121.223 0.116 0.000 2.083 173 L HA -0.251 4.089 4.340 0.000 0.000 0.209 173 L C 2.428 179.270 176.870 -0.047 0.000 1.083 173 L CA 1.082 55.941 54.840 0.032 0.000 0.752 173 L CB -0.578 41.529 42.059 0.080 0.000 0.899 173 L HN 0.331 nan 8.230 nan 0.000 0.433 174 L N -1.103 120.102 121.223 -0.030 0.000 2.046 174 L HA -0.207 4.133 4.340 0.000 0.000 0.208 174 L C 2.489 179.313 176.870 -0.078 0.000 1.077 174 L CA 0.948 55.768 54.840 -0.033 0.000 0.747 174 L CB -0.535 41.521 42.059 -0.005 0.000 0.896 174 L HN 0.088 nan 8.230 nan 0.000 0.432 175 V N -0.257 119.579 119.914 -0.131 0.000 2.379 175 V HA -0.230 3.890 4.120 0.000 0.000 0.245 175 V C 2.685 178.659 176.094 -0.201 0.000 1.044 175 V CA 2.227 64.428 62.300 -0.166 0.000 1.036 175 V CB -0.817 30.886 31.823 -0.200 0.000 0.664 175 V HN 0.660 nan 8.190 nan 0.000 0.453 176 T N -2.023 112.359 114.554 -0.287 0.000 2.951 176 T HA -0.018 4.332 4.350 0.000 0.000 0.268 176 T C 1.866 176.495 174.700 -0.118 0.000 1.073 176 T CA 0.925 62.879 62.100 -0.244 0.000 1.134 176 T CB -0.286 68.383 68.868 -0.331 0.000 0.884 176 T HN 0.332 nan 8.240 nan 0.000 0.479 177 L N -0.025 121.145 121.223 -0.089 0.000 2.027 177 L HA 0.054 4.394 4.340 0.000 0.000 0.206 177 L C 2.602 179.453 176.870 -0.032 0.000 1.074 177 L CA 1.039 55.854 54.840 -0.043 0.000 0.745 177 L CB -0.628 41.416 42.059 -0.025 0.000 0.898 177 L HN 0.255 nan 8.230 nan 0.000 0.433 178 L N 0.122 121.317 121.223 -0.046 0.000 2.012 178 L HA -0.237 4.103 4.340 0.000 0.000 0.210 178 L C 2.678 179.546 176.870 -0.004 0.000 1.073 178 L CA 1.802 56.622 54.840 -0.034 0.000 0.748 178 L CB -0.496 41.525 42.059 -0.063 0.000 0.891 178 L HN 0.088 nan 8.230 nan 0.000 0.431 179 R N -0.669 119.805 120.500 -0.044 0.000 2.092 179 R HA -0.163 4.177 4.340 0.000 0.000 0.231 179 R C 2.316 178.676 176.300 0.101 0.000 1.119 179 R CA 1.551 57.634 56.100 -0.029 0.000 0.970 179 R CB -0.373 29.878 30.300 -0.082 0.000 0.864 179 R HN 0.577 nan 8.270 nan 0.000 0.440 180 E N 0.142 120.368 120.200 0.044 0.000 2.107 180 E HA -0.137 4.213 4.350 0.000 0.000 0.191 180 E C 0.768 177.389 176.600 0.035 0.000 0.982 180 E CA 0.847 57.270 56.400 0.039 0.000 0.809 180 E CB 0.345 30.046 29.700 0.000 0.000 0.756 180 E HN 0.084 nan 8.360 nan 0.000 0.459 181 L N 0.360 121.601 121.223 0.030 0.000 2.766 181 L HA 0.097 4.437 4.340 0.000 0.000 0.242 181 L C 1.508 178.351 176.870 -0.045 0.000 1.136 181 L CA 0.569 55.395 54.840 -0.023 0.000 0.933 181 L CB -0.411 41.637 42.059 -0.019 0.000 1.241 181 L HN 0.282 nan 8.230 nan 0.000 0.522 182 H N -0.866 118.169 119.070 -0.058 0.000 2.422 182 H HA -0.112 4.444 4.556 0.000 0.000 0.298 182 H C 0.730 176.023 175.328 -0.059 0.000 1.098 182 H CA 1.847 57.856 56.048 -0.065 0.000 1.315 182 H CB -0.135 29.588 29.762 -0.065 0.000 1.382 182 H HN 0.345 nan 8.280 nan 0.000 0.523 183 D N 0.366 120.375 120.400 -0.651 0.000 2.462 183 D HA 0.301 4.941 4.640 0.000 0.000 0.221 183 D C 0.357 176.519 176.300 -0.229 0.000 1.173 183 D CA -0.008 53.741 54.000 -0.419 0.000 0.831 183 D CB -0.254 40.243 40.800 -0.505 0.000 1.001 183 D HN 0.577 nan 8.370 nan 0.000 0.499 184 A N 0.336 123.051 122.820 -0.174 0.000 2.340 184 A HA 0.343 4.663 4.320 0.000 0.000 0.268 184 A C 0.073 177.611 177.584 -0.077 0.000 1.100 184 A CA -0.494 51.479 52.037 -0.107 0.000 0.803 184 A CB 0.552 19.505 19.000 -0.079 0.000 1.043 184 A HN 0.155 nan 8.150 nan 0.000 0.488 185 E N 0.940 121.105 120.200 -0.058 0.000 2.152 185 E HA 0.417 4.767 4.350 0.000 0.000 0.285 185 E C -1.422 175.161 176.600 -0.028 0.000 1.043 185 E CA -0.339 56.036 56.400 -0.041 0.000 0.839 185 E CB 0.431 30.111 29.700 -0.034 0.000 1.069 185 E HN 0.411 nan 8.360 nan 0.000 0.399 186 L N 6.317 127.525 121.223 -0.024 0.000 2.354 186 L HA 0.379 4.720 4.340 0.000 0.000 0.269 186 L C -1.736 175.133 176.870 -0.003 0.000 1.005 186 L CA -2.215 52.619 54.840 -0.011 0.000 0.819 186 L CB 1.510 43.560 42.059 -0.014 0.000 1.311 186 L HN 0.505 nan 8.230 nan 0.000 0.423 187 P HA 0.175 nan 4.420 nan 0.000 0.249 187 P C -0.351 176.955 177.300 0.011 0.000 1.229 187 P CA 0.312 63.418 63.100 0.009 0.000 0.788 187 P CB 0.825 32.535 31.700 0.017 0.000 1.072 188 A N -0.114 122.717 122.820 0.018 0.000 2.423 188 A HA 0.505 4.825 4.320 0.000 0.000 0.304 188 A C -0.752 176.849 177.584 0.028 0.000 1.104 188 A CA -0.715 51.339 52.037 0.027 0.000 0.757 188 A CB 1.331 20.354 19.000 0.039 0.000 1.313 188 A HN -0.022 nan 8.150 nan 0.000 0.423 189 E N 1.038 121.270 120.200 0.053 0.000 2.130 189 E HA 0.484 4.834 4.350 0.000 0.000 0.284 189 E C -1.284 175.375 176.600 0.097 0.000 1.018 189 E CA -0.314 56.120 56.400 0.056 0.000 0.817 189 E CB 0.805 30.576 29.700 0.118 0.000 1.078 189 E HN 0.368 nan 8.360 nan 0.000 0.396 190 V N 5.610 125.519 119.914 -0.009 0.000 2.394 190 V HA 0.283 4.403 4.120 0.000 0.000 0.282 190 V C -0.799 175.241 176.094 -0.090 0.000 1.031 190 V CA -0.621 61.694 62.300 0.025 0.000 0.881 190 V CB 0.593 32.414 31.823 -0.003 0.000 0.982 190 V HN 0.666 nan 8.190 nan 0.000 0.451 191 W N 5.086 126.386 121.300 0.000 0.000 2.475 191 W HA 0.687 5.347 4.660 0.000 0.000 0.317 191 W C -0.474 176.045 176.519 -0.001 0.000 1.046 191 W CA -0.546 56.795 57.345 -0.006 0.000 1.215 191 W CB 1.280 30.736 29.460 -0.007 0.000 1.335 191 W HN 0.339 nan 8.180 nan 0.000 0.471 192 L N 4.654 125.963 121.223 0.144 0.000 2.264 192 L HA 0.595 4.935 4.340 0.000 0.000 0.289 192 L C -0.317 176.627 176.870 0.123 0.000 1.044 192 L CA -1.011 53.887 54.840 0.097 0.000 0.807 192 L CB 0.563 42.637 42.059 0.025 0.000 1.192 192 L HN 0.038 nan 8.230 nan 0.000 0.425 193 V N 2.715 122.700 119.914 0.120 0.000 2.487 193 V HA 0.604 4.724 4.120 0.000 0.000 0.298 193 V C 0.104 176.255 176.094 0.095 0.000 1.028 193 V CA -0.536 61.833 62.300 0.115 0.000 0.860 193 V CB 1.773 33.665 31.823 0.116 0.000 0.991 193 V HN 0.825 nan 8.190 nan 0.000 0.427 194 A N 3.817 126.692 122.820 0.091 0.000 2.316 194 A HA 0.721 5.041 4.320 0.000 0.000 0.324 194 A C 0.349 178.001 177.584 0.114 0.000 1.375 194 A CA -0.376 51.718 52.037 0.096 0.000 0.882 194 A CB 0.521 19.571 19.000 0.082 0.000 1.152 194 A HN 0.966 nan 8.150 nan 0.000 0.512 195 S N 1.976 117.752 115.700 0.127 0.000 2.610 195 S HA 0.599 5.069 4.470 0.000 0.000 0.273 195 S C 0.410 175.086 174.600 0.126 0.000 1.274 195 S CA -0.261 58.012 58.200 0.121 0.000 1.023 195 S CB 1.410 64.676 63.200 0.111 0.000 0.962 195 S HN 0.928 nan 8.310 nan 0.000 0.523 196 S N 1.400 117.160 115.700 0.100 0.000 2.565 196 S HA 0.427 4.897 4.470 0.000 0.000 0.274 196 S C 0.258 174.893 174.600 0.060 0.000 1.309 196 S CA -0.017 58.233 58.200 0.083 0.000 1.043 196 S CB -0.432 62.809 63.200 0.069 0.000 0.939 196 S HN 1.492 nan 8.310 nan 0.000 0.504 197 S N 2.265 117.994 115.700 0.049 0.000 3.749 197 S HA -0.083 4.387 4.470 0.000 0.000 0.348 197 S C 0.602 175.182 174.600 -0.034 0.000 1.045 197 S CA 0.794 58.999 58.200 0.009 0.000 1.051 197 S CB -1.419 61.785 63.200 0.007 0.000 0.898 197 S HN 0.810 nan 8.310 nan 0.000 0.472 198 E N 0.865 121.011 120.200 -0.090 0.000 2.216 198 E HA -0.042 4.308 4.350 0.000 0.000 0.192 198 E C 1.906 178.370 176.600 -0.228 0.000 0.988 198 E CA 0.498 56.774 56.400 -0.206 0.000 0.834 198 E CB -0.028 29.424 29.700 -0.412 0.000 0.772 198 E HN 0.636 nan 8.360 nan 0.000 0.479 199 E N 0.601 120.674 120.200 -0.211 0.000 2.268 199 E HA -0.080 4.270 4.350 0.000 0.000 0.195 199 E C 1.916 178.461 176.600 -0.092 0.000 0.995 199 E CA 0.781 57.090 56.400 -0.152 0.000 0.836 199 E CB 0.147 29.769 29.700 -0.131 0.000 0.763 199 E HN 0.222 nan 8.360 nan 0.000 0.491 200 V N -3.781 116.090 119.914 -0.072 0.000 3.647 200 V HA 0.484 4.604 4.120 0.000 0.000 0.279 200 V C 0.968 177.044 176.094 -0.030 0.000 1.314 200 V CA 0.559 62.832 62.300 -0.046 0.000 1.125 200 V CB 0.268 32.069 31.823 -0.036 0.000 0.907 200 V HN 0.181 nan 8.190 nan 0.000 0.434 201 G N 1.286 110.065 108.800 -0.035 0.000 2.341 201 G HA2 0.157 4.117 3.960 0.000 0.000 0.059 201 G HA3 0.157 4.117 3.960 0.000 0.000 0.059 201 G C -0.581 174.308 174.900 -0.018 0.000 0.897 201 G CA -0.199 44.891 45.100 -0.017 0.000 1.142 201 G HN 1.016 nan 8.290 nan 0.000 0.433 202 L N -1.300 119.918 121.223 -0.008 0.000 2.420 202 L HA 0.691 5.031 4.340 0.000 0.000 0.260 202 L C 0.345 177.217 176.870 0.003 0.000 1.508 202 L CA -0.706 54.135 54.840 0.002 0.000 0.835 202 L CB 1.022 43.091 42.059 0.016 0.000 1.018 202 L HN 0.504 nan 8.230 nan 0.000 0.520 203 R N 0.903 121.403 120.500 0.001 0.000 2.013 203 R HA 0.317 4.657 4.340 0.000 0.000 0.198 203 R C 2.019 178.329 176.300 0.015 0.000 1.407 203 R CA 0.913 57.016 56.100 0.005 0.000 1.140 203 R CB -0.228 30.072 30.300 0.000 0.000 1.011 203 R HN 0.595 nan 8.270 nan 0.000 0.472 204 G N 0.199 109.014 108.800 0.025 0.000 2.443 204 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 204 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 204 G C 1.391 176.317 174.900 0.042 0.000 1.131 204 G CA 0.877 46.001 45.100 0.041 0.000 0.775 204 G HN 0.433 nan 8.290 nan 0.000 0.547 205 G N 0.226 109.051 108.800 0.041 0.000 2.480 205 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 205 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 205 G C 1.637 176.554 174.900 0.029 0.000 1.200 205 G CA 1.244 46.371 45.100 0.046 0.000 0.782 205 G HN 0.486 nan 8.290 nan 0.000 0.554 206 Q N -0.111 119.700 119.800 0.018 0.000 2.014 206 Q HA -0.204 4.136 4.340 0.000 0.000 0.207 206 Q C 2.956 178.955 176.000 -0.003 0.000 0.993 206 Q CA 2.810 58.614 55.803 0.003 0.000 0.850 206 Q CB -0.362 28.376 28.738 -0.001 0.000 0.916 206 Q HN 0.643 nan 8.270 nan 0.000 0.417 207 T N -2.051 112.505 114.554 0.004 0.000 2.777 207 T HA -0.003 4.347 4.350 0.000 0.000 0.266 207 T C 1.856 176.553 174.700 -0.005 0.000 1.040 207 T CA 1.083 63.184 62.100 0.000 0.000 1.141 207 T CB -0.433 68.442 68.868 0.011 0.000 0.868 207 T HN 0.341 nan 8.240 nan 0.000 0.444 208 A N 1.800 124.625 122.820 0.007 0.000 1.898 208 A HA -0.023 4.297 4.320 0.000 0.000 0.216 208 A C 2.640 180.200 177.584 -0.040 0.000 1.181 208 A CA 2.083 54.119 52.037 -0.001 0.000 0.620 208 A CB -1.508 17.511 19.000 0.032 0.000 0.819 208 A HN 0.558 nan 8.150 nan 0.000 0.442 209 T N -0.232 114.307 114.554 -0.026 0.000 2.720 209 T HA -0.155 4.195 4.350 0.000 0.000 0.268 209 T C 2.041 176.697 174.700 -0.074 0.000 1.037 209 T CA 1.564 63.637 62.100 -0.044 0.000 1.144 209 T CB -0.244 68.615 68.868 -0.015 0.000 0.864 209 T HN 0.498 nan 8.240 nan 0.000 0.444 210 R N 0.861 121.325 120.500 -0.060 0.000 2.075 210 R HA 0.059 4.399 4.340 0.000 0.000 0.232 210 R C 2.872 179.113 176.300 -0.097 0.000 1.126 210 R CA 1.248 57.308 56.100 -0.067 0.000 0.963 210 R CB -0.486 29.787 30.300 -0.045 0.000 0.858 210 R HN 0.376 nan 8.270 nan 0.000 0.435 211 A N 0.491 123.250 122.820 -0.102 0.000 1.933 211 A HA -0.105 4.215 4.320 0.000 0.000 0.218 211 A C 2.263 179.686 177.584 -0.268 0.000 1.175 211 A CA 1.370 53.324 52.037 -0.140 0.000 0.628 211 A CB -0.258 18.683 19.000 -0.098 0.000 0.814 211 A HN 0.127 nan 8.150 nan 0.000 0.444 212 V N -0.986 118.736 119.914 -0.320 0.000 2.500 212 V HA -0.034 4.086 4.120 0.000 0.000 0.243 212 V C 1.030 176.890 176.094 -0.390 0.000 1.039 212 V CA 1.135 63.107 62.300 -0.548 0.000 1.053 212 V CB -0.735 30.774 31.823 -0.523 0.000 0.695 212 V HN 0.588 nan 8.190 nan 0.000 0.463 213 S N 0.718 116.285 115.700 -0.221 0.000 3.667 213 S HA -0.100 4.370 4.470 0.000 0.000 0.405 213 S C -1.951 172.578 174.600 -0.118 0.000 0.913 213 S CA 0.218 58.333 58.200 -0.140 0.000 1.288 213 S CB -1.301 61.827 63.200 -0.120 0.000 0.905 213 S HN 0.585 nan 8.310 nan 0.000 0.550 214 P HA 0.319 nan 4.420 nan 0.000 0.274 214 P C 0.376 177.667 177.300 -0.015 0.000 1.246 214 P CA -0.293 62.782 63.100 -0.043 0.000 0.795 214 P CB 0.673 32.366 31.700 -0.011 0.000 1.006 215 D N -0.807 119.594 120.400 0.001 0.000 2.327 215 D HA 0.095 4.735 4.640 0.000 0.000 0.205 215 D C 0.305 176.606 176.300 0.002 0.000 0.989 215 D CA 0.970 54.969 54.000 -0.001 0.000 0.873 215 D CB 0.525 41.320 40.800 -0.008 0.000 0.955 215 D HN 0.120 nan 8.370 nan 0.000 0.515 216 V N 0.034 119.956 119.914 0.014 0.000 3.012 216 V HA 0.725 4.845 4.120 0.000 0.000 0.307 216 V C -0.933 175.189 176.094 0.046 0.000 1.166 216 V CA -1.221 61.093 62.300 0.022 0.000 0.974 216 V CB 2.175 34.001 31.823 0.005 0.000 1.040 216 V HN 0.042 nan 8.190 nan 0.000 0.428 217 A N 3.755 126.609 122.820 0.056 0.000 2.422 217 A HA 0.934 5.254 4.320 0.000 0.000 0.302 217 A C -1.183 176.445 177.584 0.073 0.000 1.041 217 A CA -0.465 51.612 52.037 0.067 0.000 0.708 217 A CB 1.296 20.335 19.000 0.065 0.000 1.257 217 A HN 0.777 nan 8.150 nan 0.000 0.414 218 I N 2.717 123.335 120.570 0.080 0.000 2.355 218 I HA 0.341 4.511 4.170 0.000 0.000 0.288 218 I C -0.665 175.498 176.117 0.076 0.000 0.999 218 I CA -0.824 60.522 61.300 0.076 0.000 1.163 218 I CB 1.795 39.844 38.000 0.082 0.000 1.316 218 I HN 0.313 nan 8.210 nan 0.000 0.454 219 V N 7.565 127.522 119.914 0.072 0.000 2.407 219 V HA 0.362 4.482 4.120 0.000 0.000 0.278 219 V C 0.135 176.280 176.094 0.085 0.000 1.037 219 V CA -0.492 61.859 62.300 0.085 0.000 0.900 219 V CB 1.570 33.447 31.823 0.090 0.000 0.983 219 V HN 0.471 nan 8.190 nan 0.000 0.459 220 L N 5.186 126.465 121.223 0.093 0.000 2.272 220 L HA 0.669 5.009 4.340 0.000 0.000 0.289 220 L C -0.368 176.568 176.870 0.109 0.000 1.032 220 L CA -0.039 54.852 54.840 0.085 0.000 0.810 220 L CB 1.258 43.356 42.059 0.065 0.000 1.205 220 L HN 0.584 nan 8.230 nan 0.000 0.422 221 D N 0.459 120.937 120.400 0.130 0.000 2.596 221 D HA 0.437 5.077 4.640 0.000 0.000 0.262 221 D C -1.182 175.220 176.300 0.170 0.000 1.210 221 D CA -0.189 53.915 54.000 0.173 0.000 0.873 221 D CB 2.968 43.925 40.800 0.262 0.000 1.408 221 D HN 0.368 nan 8.370 nan 0.000 0.441 222 T N -0.850 113.808 114.554 0.174 0.000 2.926 222 T HA 0.879 5.229 4.350 0.000 0.000 0.289 222 T C -1.512 173.259 174.700 0.119 0.000 1.054 222 T CA -0.218 61.969 62.100 0.146 0.000 1.015 222 T CB 1.300 70.233 68.868 0.108 0.000 1.167 222 T HN 0.514 nan 8.240 nan 0.000 0.526 223 A N 0.488 123.346 122.820 0.064 0.000 2.612 223 A HA 0.700 5.020 4.320 0.000 0.000 0.293 223 A C -0.558 177.002 177.584 -0.040 0.000 1.075 223 A CA -0.565 51.421 52.037 -0.086 0.000 0.680 223 A CB 0.411 19.228 19.000 -0.305 0.000 1.279 223 A HN 1.550 nan 8.150 nan 0.000 0.411 224 C N -1.094 118.151 119.300 -0.092 0.000 2.614 224 C HA 0.874 5.334 4.460 0.000 0.000 0.320 224 C C -0.270 174.740 174.990 0.034 0.000 1.200 224 C CA -0.957 58.038 59.018 -0.038 0.000 1.700 224 C CB 0.990 28.668 27.740 -0.104 0.000 2.275 224 C HN 0.965 nan 8.230 nan 0.000 0.492 225 W N 2.510 123.727 121.300 -0.137 0.000 2.316 225 W HA 0.450 5.110 4.660 0.000 0.000 0.311 225 W C 0.908 177.356 176.519 -0.117 0.000 1.217 225 W CA 0.121 57.404 57.345 -0.103 0.000 1.199 225 W CB 1.728 31.148 29.460 -0.067 0.000 1.202 225 W HN 1.134 nan 8.180 nan 0.000 0.528 226 A N 5.346 127.817 122.820 -0.582 0.000 1.917 226 A HA -0.182 4.138 4.320 0.000 0.000 0.219 226 A C 1.059 178.460 177.584 -0.304 0.000 1.182 226 A CA 1.386 53.158 52.037 -0.441 0.000 0.633 226 A CB -0.246 18.451 19.000 -0.506 0.000 0.819 226 A HN 0.417 nan 8.150 nan 0.000 0.448 227 K N 1.076 121.260 120.400 -0.361 0.000 2.206 227 K HA 0.129 4.449 4.320 0.000 0.000 0.268 227 K C 0.143 176.816 176.600 0.121 0.000 1.111 227 K CA -0.128 56.135 56.287 -0.040 0.000 0.955 227 K CB 0.452 32.992 32.500 0.067 0.000 1.406 227 K HN 0.429 nan 8.250 nan 0.000 0.427 228 N N 1.527 120.211 118.700 -0.027 0.000 2.104 228 N HA -0.131 4.609 4.740 0.000 0.000 0.190 228 N C 0.343 175.692 175.510 -0.268 0.000 1.024 228 N CA 1.540 54.451 53.050 -0.231 0.000 0.853 228 N CB 0.027 38.220 38.487 -0.489 0.000 1.008 228 N HN 0.383 nan 8.380 nan 0.000 0.424 229 F N -0.684 119.291 119.950 0.042 0.000 2.639 229 F HA 0.223 4.750 4.527 0.000 0.000 0.300 229 F C 0.159 175.749 175.800 -0.351 0.000 1.109 229 F CA -0.561 57.327 58.000 -0.188 0.000 1.335 229 F CB 0.098 38.967 39.000 -0.218 0.000 1.014 229 F HN -0.046 nan 8.300 nan 0.000 0.537 230 D N 0.093 120.547 120.400 0.091 0.000 2.402 230 D HA -0.034 4.606 4.640 0.000 0.000 0.235 230 D C 0.125 176.533 176.300 0.180 0.000 1.226 230 D CA -0.056 54.006 54.000 0.103 0.000 0.918 230 D CB 0.120 41.059 40.800 0.232 0.000 1.043 230 D HN 0.102 nan 8.370 nan 0.000 0.506 231 Y N 2.065 122.372 120.300 0.011 0.000 2.495 231 Y HA 0.325 4.875 4.550 -0.000 0.000 0.293 231 Y C 1.635 177.471 175.900 -0.107 0.000 1.186 231 Y CA -0.829 57.235 58.100 -0.060 0.000 1.266 231 Y CB -0.373 38.074 38.460 -0.023 0.000 1.101 231 Y HN 0.325 nan 8.280 nan 0.000 0.517 232 G N -0.012 108.805 108.800 0.029 0.000 2.683 232 G HA2 0.261 4.221 3.960 0.000 0.000 0.260 232 G HA3 0.261 4.221 3.960 0.000 0.000 0.260 232 G C 1.181 175.985 174.900 -0.160 0.000 1.238 232 G CA 0.106 45.181 45.100 -0.041 0.000 0.934 232 G HN 0.348 nan 8.290 nan 0.000 0.534 233 A N -0.392 122.341 122.820 -0.146 0.000 2.070 233 A HA 0.192 4.512 4.320 0.000 0.000 0.220 233 A C 2.580 179.926 177.584 -0.398 0.000 1.159 233 A CA 2.195 54.100 52.037 -0.220 0.000 0.656 233 A CB -0.498 18.449 19.000 -0.088 0.000 0.800 233 A HN 1.216 nan 8.150 nan 0.000 0.453 234 A N -0.106 122.529 122.820 -0.308 0.000 2.014 234 A HA -0.031 4.289 4.320 0.000 0.000 0.218 234 A C 1.237 178.284 177.584 -0.895 0.000 1.163 234 A CA 0.786 52.625 52.037 -0.330 0.000 0.652 234 A CB -0.370 18.609 19.000 -0.036 0.000 0.808 234 A HN 0.459 nan 8.150 nan 0.000 0.449 235 N N 1.020 119.102 118.700 -1.031 0.000 2.415 235 N HA 0.023 4.763 4.740 0.000 0.000 0.250 235 N C -0.311 174.649 175.510 -0.916 0.000 1.127 235 N CA 0.001 52.228 53.050 -1.372 0.000 0.945 235 N CB -0.160 37.763 38.487 -0.940 0.000 1.196 235 N HN 0.408 nan 8.380 nan 0.000 0.499 236 H N 3.427 122.170 119.070 -0.545 0.000 2.524 236 H HA 0.234 4.790 4.556 0.000 0.000 0.299 236 H C -0.020 175.227 175.328 -0.134 0.000 1.074 236 H CA 0.026 55.926 56.048 -0.247 0.000 1.115 236 H CB 0.613 30.279 29.762 -0.159 0.000 1.522 236 H HN 0.451 nan 8.280 nan 0.000 0.543 237 R N 1.001 121.445 120.500 -0.093 0.000 2.734 237 R HA 0.174 4.514 4.340 0.000 0.000 0.395 237 R C -0.367 175.905 176.300 -0.046 0.000 1.096 237 R CA -0.186 55.921 56.100 0.011 0.000 1.071 237 R CB 0.931 31.306 30.300 0.125 0.000 1.348 237 R HN 0.205 nan 8.270 nan 0.000 0.600 238 Q N 1.959 121.692 119.800 -0.112 0.000 2.296 238 Q HA 0.295 4.636 4.340 0.000 0.000 0.257 238 Q C 0.318 176.238 176.000 -0.133 0.000 0.942 238 Q CA -0.510 55.197 55.803 -0.161 0.000 0.939 238 Q CB 1.793 30.381 28.738 -0.251 0.000 1.198 238 Q HN 0.409 nan 8.270 nan 0.000 0.429 239 I N -0.787 119.709 120.570 -0.123 0.000 2.710 239 I HA 0.292 4.462 4.170 0.000 0.000 0.286 239 I C 0.972 177.020 176.117 -0.115 0.000 1.181 239 I CA 0.702 61.949 61.300 -0.088 0.000 1.430 239 I CB 0.234 38.201 38.000 -0.054 0.000 1.367 239 I HN 0.858 nan 8.210 nan 0.000 0.577 240 G N 4.548 113.299 108.800 -0.080 0.000 2.217 240 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 240 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 240 G C 0.475 175.325 174.900 -0.084 0.000 0.990 240 G CA 0.297 45.349 45.100 -0.080 0.000 0.627 240 G HN 0.696 nan 8.290 nan 0.000 0.522 241 N N 1.450 120.095 118.700 -0.091 0.000 2.268 241 N HA 0.484 5.224 4.740 0.000 0.000 0.204 241 N C 1.033 176.512 175.510 -0.051 0.000 1.124 241 N CA 1.661 54.663 53.050 -0.080 0.000 0.838 241 N CB 0.463 38.888 38.487 -0.103 0.000 0.994 241 N HN 1.674 nan 8.380 nan 0.000 0.489 242 G N 0.472 109.247 108.800 -0.041 0.000 2.663 242 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 242 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 242 G C -2.867 172.022 174.900 -0.018 0.000 1.288 242 G CA -1.184 43.898 45.100 -0.029 0.000 0.836 242 G HN -0.028 nan 8.290 nan 0.000 0.584 246 V N 6.458 126.306 119.914 -0.110 0.000 2.405 246 V HA 0.143 4.264 4.120 0.000 0.000 0.264 246 V C 1.209 177.185 176.094 -0.196 0.000 1.048 246 V CA -0.347 61.814 62.300 -0.231 0.000 0.966 246 V CB 0.996 32.555 31.823 -0.441 0.000 1.015 246 V HN 0.743 nan 8.190 nan 0.000 0.477 247 L N 4.118 125.240 121.223 -0.170 0.000 2.156 247 L HA 0.089 4.429 4.340 0.000 0.000 0.208 247 L C 1.129 177.916 176.870 -0.139 0.000 1.095 247 L CA 1.265 56.030 54.840 -0.126 0.000 0.770 247 L CB -0.433 41.566 42.059 -0.100 0.000 0.914 247 L HN 0.947 nan 8.230 nan 0.000 0.439 248 S N -1.898 113.691 115.700 -0.185 0.000 2.552 248 S HA 0.640 5.110 4.470 0.000 0.000 0.272 248 S C -1.258 173.205 174.600 -0.228 0.000 1.150 248 S CA -0.857 57.244 58.200 -0.165 0.000 0.849 248 S CB 2.374 65.527 63.200 -0.079 0.000 1.113 248 S HN 0.173 nan 8.310 nan 0.000 0.458 249 D N 0.302 120.611 120.400 -0.151 0.000 2.798 249 D HA 0.520 5.160 4.640 0.000 0.000 0.308 249 D C 0.491 176.815 176.300 0.042 0.000 1.187 249 D CA -0.838 53.143 54.000 -0.031 0.000 1.033 249 D CB 0.441 41.204 40.800 -0.061 0.000 1.445 249 D HN 0.383 nan 8.370 nan 0.000 0.550 250 K N -0.608 119.854 120.400 0.103 0.000 2.211 250 K HA -0.014 4.306 4.320 0.000 0.000 0.203 250 K C 1.698 178.338 176.600 0.067 0.000 1.050 250 K CA 1.778 58.114 56.287 0.081 0.000 0.945 250 K CB -0.234 32.320 32.500 0.090 0.000 0.732 250 K HN 0.426 nan 8.250 nan 0.000 0.451 251 S N -1.023 114.721 115.700 0.072 0.000 2.486 251 S HA 0.135 4.605 4.470 0.000 0.000 0.220 251 S C 0.233 174.885 174.600 0.087 0.000 1.011 251 S CA -0.362 57.892 58.200 0.091 0.000 0.921 251 S CB 0.116 63.378 63.200 0.103 0.000 0.785 251 S HN 0.128 nan 8.310 nan 0.000 0.517 252 L N 1.373 122.579 121.223 -0.028 0.000 2.493 252 L HA 0.572 4.912 4.340 0.000 0.000 0.265 252 L C -1.871 174.894 176.870 -0.176 0.000 0.954 252 L CA -0.781 53.936 54.840 -0.205 0.000 0.844 252 L CB 1.915 43.791 42.059 -0.304 0.000 1.302 252 L HN 0.073 nan 8.230 nan 0.000 0.405 253 I N 4.813 125.276 120.570 -0.179 0.000 2.307 253 I HA 0.470 4.640 4.170 0.000 0.000 0.289 253 I C 0.869 176.904 176.117 -0.138 0.000 1.021 253 I CA -0.510 60.716 61.300 -0.124 0.000 1.224 253 I CB 0.949 38.911 38.000 -0.064 0.000 1.376 253 I HN 0.845 nan 8.210 nan 0.000 0.470 254 A N 9.821 132.567 122.820 -0.124 0.000 2.561 254 A HA 0.307 4.627 4.320 0.000 0.000 0.234 254 A C -2.122 175.438 177.584 -0.040 0.000 1.055 254 A CA -0.478 51.506 52.037 -0.089 0.000 0.756 254 A CB -0.730 18.225 19.000 -0.074 0.000 0.986 254 A HN 0.524 nan 8.150 nan 0.000 0.505 255 P HA 0.271 nan 4.420 nan 0.000 0.282 255 P C -2.293 175.027 177.300 0.032 0.000 1.262 255 P CA -1.671 61.450 63.100 0.034 0.000 0.773 255 P CB 0.632 32.372 31.700 0.066 0.000 0.879 256 P HA -0.176 nan 4.420 nan 0.000 0.216 256 P C 1.365 178.687 177.300 0.036 0.000 1.150 256 P CA 1.835 64.952 63.100 0.029 0.000 0.843 256 P CB 0.044 31.762 31.700 0.031 0.000 0.787 257 K N -1.169 119.248 120.400 0.029 0.000 2.057 257 K HA -0.116 4.205 4.320 0.000 0.000 0.206 257 K C 1.956 178.594 176.600 0.063 0.000 1.050 257 K CA 0.986 57.284 56.287 0.018 0.000 0.935 257 K CB -0.825 31.644 32.500 -0.051 0.000 0.715 257 K HN 0.064 nan 8.250 nan 0.000 0.439 258 L N 1.298 122.557 121.223 0.059 0.000 2.027 258 L HA -0.145 4.195 4.340 0.000 0.000 0.206 258 L C 2.096 179.066 176.870 0.167 0.000 1.074 258 L CA 1.923 56.837 54.840 0.123 0.000 0.745 258 L CB -0.827 41.279 42.059 0.078 0.000 0.898 258 L HN 0.092 nan 8.230 nan 0.000 0.433 259 T N -0.118 114.489 114.554 0.088 0.000 2.652 259 T HA -0.222 4.128 4.350 0.000 0.000 0.267 259 T C 1.875 176.611 174.700 0.060 0.000 1.039 259 T CA 1.643 63.775 62.100 0.054 0.000 1.153 259 T CB -0.527 68.349 68.868 0.014 0.000 0.863 259 T HN 0.538 nan 8.240 nan 0.000 0.428 260 A N 0.157 123.020 122.820 0.073 0.000 1.933 260 A HA -0.122 4.198 4.320 0.000 0.000 0.218 260 A C 2.040 179.687 177.584 0.104 0.000 1.175 260 A CA 1.706 53.783 52.037 0.066 0.000 0.628 260 A CB -1.109 17.928 19.000 0.062 0.000 0.814 260 A HN 0.718 nan 8.150 nan 0.000 0.444 261 W N 0.684 121.969 121.300 -0.024 0.000 2.355 261 W HA -0.166 4.494 4.660 0.000 0.000 0.309 261 W C 1.815 178.322 176.519 -0.019 0.000 1.206 261 W CA 1.886 59.218 57.345 -0.023 0.000 1.284 261 W CB -0.387 29.058 29.460 -0.025 0.000 1.145 261 W HN 0.298 nan 8.180 nan 0.000 0.502 262 I N 0.601 121.130 120.570 -0.069 0.000 2.208 262 I HA -0.331 3.839 4.170 0.000 0.000 0.245 262 I C 2.262 178.239 176.117 -0.234 0.000 1.097 262 I CA 1.972 63.117 61.300 -0.258 0.000 1.363 262 I CB -0.682 37.284 38.000 -0.057 0.000 1.051 262 I HN 0.055 nan 8.210 nan 0.000 0.413 263 E N 0.306 120.432 120.200 -0.124 0.000 2.085 263 E HA -0.261 4.089 4.350 0.000 0.000 0.194 263 E C 2.181 178.700 176.600 -0.135 0.000 0.994 263 E CA 2.201 58.538 56.400 -0.103 0.000 0.801 263 E CB -0.242 29.424 29.700 -0.056 0.000 0.743 263 E HN 0.625 nan 8.360 nan 0.000 0.453 264 T N -1.209 113.249 114.554 -0.159 0.000 2.821 264 T HA -0.094 4.256 4.350 0.000 0.000 0.267 264 T C 2.068 176.632 174.700 -0.226 0.000 1.046 264 T CA 1.080 63.087 62.100 -0.156 0.000 1.139 264 T CB -0.452 68.355 68.868 -0.103 0.000 0.871 264 T HN -0.029 nan 8.240 nan 0.000 0.454 265 V N 2.315 121.996 119.914 -0.388 0.000 2.307 265 V HA -0.021 4.099 4.120 0.000 0.000 0.245 265 V C 3.325 179.276 176.094 -0.239 0.000 1.045 265 V CA 1.607 63.673 62.300 -0.389 0.000 1.024 265 V CB -1.511 29.923 31.823 -0.648 0.000 0.651 265 V HN 0.688 nan 8.190 nan 0.000 0.449 266 A N 0.098 122.791 122.820 -0.210 0.000 1.908 266 A HA -0.141 4.179 4.320 0.000 0.000 0.218 266 A C 2.407 179.930 177.584 -0.102 0.000 1.181 266 A CA 2.188 54.144 52.037 -0.135 0.000 0.627 266 A CB -0.780 18.153 19.000 -0.111 0.000 0.818 266 A HN 0.580 nan 8.150 nan 0.000 0.445 267 A N -0.560 122.200 122.820 -0.101 0.000 1.930 267 A HA -0.157 4.163 4.320 0.000 0.000 0.217 267 A C 2.025 179.568 177.584 -0.068 0.000 1.175 267 A CA 1.700 53.693 52.037 -0.074 0.000 0.627 267 A CB -0.495 18.466 19.000 -0.065 0.000 0.815 267 A HN 0.675 nan 8.150 nan 0.000 0.443 268 E N 0.190 120.340 120.200 -0.084 0.000 2.077 268 E HA -0.177 4.173 4.350 0.000 0.000 0.193 268 E C 1.736 178.299 176.600 -0.061 0.000 0.989 268 E CA 1.601 57.959 56.400 -0.070 0.000 0.800 268 E CB -0.224 29.428 29.700 -0.080 0.000 0.746 268 E HN 0.804 nan 8.360 nan 0.000 0.452 269 I N -3.691 116.836 120.570 -0.071 0.000 3.793 269 I HA 0.378 4.548 4.170 0.000 0.000 0.315 269 I C 1.104 177.193 176.117 -0.047 0.000 1.275 269 I CA 0.522 61.788 61.300 -0.057 0.000 1.214 269 I CB 0.441 38.403 38.000 -0.063 0.000 1.018 269 I HN 0.168 nan 8.210 nan 0.000 0.439 270 G N 1.720 110.491 108.800 -0.048 0.000 2.147 270 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 270 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 270 G C 0.037 174.913 174.900 -0.039 0.000 1.005 270 G CA 0.185 45.261 45.100 -0.040 0.000 0.713 270 G HN 0.321 nan 8.290 nan 0.000 0.515 271 V N 2.822 122.708 119.914 -0.047 0.000 2.385 271 V HA 0.432 4.552 4.120 0.000 0.000 0.269 271 V C -1.107 174.961 176.094 -0.044 0.000 1.043 271 V CA -1.318 60.956 62.300 -0.043 0.000 0.906 271 V CB 1.433 33.228 31.823 -0.047 0.000 0.995 271 V HN 0.283 nan 8.190 nan 0.000 0.467 272 P HA 0.351 nan 4.420 nan 0.000 0.275 272 P C -0.956 176.325 177.300 -0.032 0.000 1.228 272 P CA -0.229 62.850 63.100 -0.035 0.000 0.786 272 P CB 1.234 32.914 31.700 -0.033 0.000 0.927 273 L N 2.242 123.447 121.223 -0.030 0.000 2.362 273 L HA 0.394 4.734 4.340 0.000 0.000 0.271 273 L C 0.440 177.303 176.870 -0.011 0.000 1.002 273 L CA -0.733 54.092 54.840 -0.025 0.000 0.818 273 L CB 2.124 44.162 42.059 -0.036 0.000 1.298 273 L HN 0.281 nan 8.230 nan 0.000 0.420 274 Q N 2.179 121.979 119.800 0.001 0.000 2.347 274 Q HA 0.533 4.873 4.340 0.000 0.000 0.262 274 Q C -0.495 175.506 176.000 0.001 0.000 0.980 274 Q CA -0.606 55.215 55.803 0.031 0.000 0.867 274 Q CB 2.245 31.014 28.738 0.050 0.000 1.242 274 Q HN 0.674 nan 8.270 nan 0.000 0.453 275 A N 3.135 125.921 122.820 -0.057 0.000 2.310 275 A HA 0.319 4.639 4.320 0.000 0.000 0.300 275 A C -0.697 176.763 177.584 -0.206 0.000 1.269 275 A CA -0.162 51.799 52.037 -0.127 0.000 0.909 275 A CB 0.280 19.189 19.000 -0.150 0.000 1.144 275 A HN 0.711 nan 8.150 nan 0.000 0.540 279 S N 0.667 116.508 115.700 0.235 0.000 2.425 279 S HA -0.005 4.465 4.470 0.000 0.000 0.225 279 S C 0.944 175.600 174.600 0.094 0.000 1.024 279 S CA 0.922 59.201 58.200 0.131 0.000 0.951 279 S CB 0.309 63.560 63.200 0.085 0.000 0.796 279 S HN 0.662 nan 8.310 nan 0.000 0.498 280 N N 1.691 120.436 118.700 0.074 0.000 2.684 280 N HA 0.178 4.918 4.740 0.000 0.000 0.220 280 N C 1.181 176.735 175.510 0.074 0.000 1.037 280 N CA 0.613 53.688 53.050 0.041 0.000 0.975 280 N CB -1.006 37.471 38.487 -0.017 0.000 1.426 280 N HN 0.438 nan 8.380 nan 0.000 0.450 281 G N 0.089 108.929 108.800 0.066 0.000 2.630 281 G HA2 0.402 4.362 3.960 0.000 0.000 0.236 281 G HA3 0.402 4.362 3.960 0.000 0.000 0.236 281 G C 0.014 175.050 174.900 0.226 0.000 1.248 281 G CA 0.206 45.361 45.100 0.093 0.000 0.844 281 G HN 0.306 nan 8.290 nan 0.000 0.588 282 G N -0.833 108.080 108.800 0.189 0.000 2.519 282 G HA2 0.732 4.692 3.960 0.000 0.000 0.307 282 G HA3 0.732 4.692 3.960 0.000 0.000 0.307 282 G C -0.227 174.791 174.900 0.198 0.000 1.266 282 G CA 0.175 45.385 45.100 0.183 0.000 0.970 282 G HN 1.000 nan 8.290 nan 0.000 0.481 283 T N -2.215 112.444 114.554 0.176 0.000 2.883 283 T HA 0.478 4.829 4.350 0.000 0.000 0.284 283 T C 0.524 175.289 174.700 0.110 0.000 1.041 283 T CA -0.017 62.182 62.100 0.166 0.000 1.007 283 T CB 1.883 70.860 68.868 0.181 0.000 1.220 283 T HN 0.453 nan 8.240 nan 0.000 0.552 284 D N -0.951 119.513 120.400 0.107 0.000 2.352 284 D HA 0.157 4.797 4.640 0.000 0.000 0.232 284 D C 1.814 178.177 176.300 0.104 0.000 1.055 284 D CA 0.258 54.311 54.000 0.089 0.000 0.891 284 D CB -0.605 40.241 40.800 0.076 0.000 0.897 284 D HN 0.704 nan 8.370 nan 0.000 0.529 285 G N 0.566 109.428 108.800 0.103 0.000 2.422 285 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 285 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 285 G C 1.530 176.539 174.900 0.183 0.000 1.146 285 G CA 0.568 45.724 45.100 0.093 0.000 0.769 285 G HN 0.434 nan 8.290 nan 0.000 0.547 286 G N 1.104 110.013 108.800 0.181 0.000 2.433 286 G HA2 0.050 4.010 3.960 0.000 0.000 0.216 286 G HA3 0.050 4.010 3.960 0.000 0.000 0.216 286 G C 2.074 177.108 174.900 0.224 0.000 1.186 286 G CA 1.567 46.842 45.100 0.292 0.000 0.779 286 G HN 0.633 nan 8.290 nan 0.000 0.543 287 A N -0.127 122.757 122.820 0.107 0.000 1.972 287 A HA 0.132 4.452 4.320 0.000 0.000 0.219 287 A C 2.593 180.188 177.584 0.018 0.000 1.169 287 A CA 1.736 53.791 52.037 0.031 0.000 0.635 287 A CB -0.510 18.506 19.000 0.027 0.000 0.810 287 A HN 0.255 nan 8.150 nan 0.000 0.446 288 V N 1.129 121.093 119.914 0.082 0.000 2.307 288 V HA -0.250 3.870 4.120 0.000 0.000 0.245 288 V C 2.600 178.739 176.094 0.074 0.000 1.045 288 V CA 2.040 64.384 62.300 0.074 0.000 1.024 288 V CB -1.063 30.815 31.823 0.093 0.000 0.651 288 V HN 0.930 nan 8.190 nan 0.000 0.449 289 H N -0.794 118.285 119.070 0.015 0.000 2.491 289 H HA -0.047 4.509 4.556 0.000 0.000 0.290 289 H C 1.636 176.969 175.328 0.008 0.000 1.050 289 H CA 1.075 57.131 56.048 0.014 0.000 1.309 289 H CB -0.148 29.625 29.762 0.018 0.000 1.392 289 H HN 0.340 nan 8.280 nan 0.000 0.554 290 L N 2.152 123.085 121.223 -0.484 0.000 2.611 290 L HA 0.171 4.511 4.340 0.000 0.000 0.229 290 L C 0.324 177.095 176.870 -0.165 0.000 1.137 290 L CA 0.285 54.897 54.840 -0.381 0.000 0.901 290 L CB -0.410 41.411 42.059 -0.396 0.000 1.098 290 L HN 0.110 nan 8.230 nan 0.000 0.456 291 T N -0.205 114.287 114.554 -0.104 0.000 2.907 291 T HA 0.481 4.831 4.350 0.000 0.000 0.298 291 T C 1.104 175.774 174.700 -0.050 0.000 1.017 291 T CA 0.476 62.539 62.100 -0.061 0.000 1.118 291 T CB 1.112 69.957 68.868 -0.039 0.000 0.948 291 T HN 0.544 nan 8.240 nan 0.000 0.531 292 G N 3.176 111.949 108.800 -0.045 0.000 2.651 292 G HA2 -0.360 3.600 3.960 0.000 0.000 0.315 292 G HA3 -0.360 3.600 3.960 0.000 0.000 0.315 292 G C 1.070 175.949 174.900 -0.035 0.000 1.258 292 G CA 0.810 45.888 45.100 -0.036 0.000 1.002 292 G HN 1.204 nan 8.290 nan 0.000 0.551 293 T N -0.813 113.727 114.554 -0.025 0.000 3.188 293 T HA 0.558 4.908 4.350 0.000 0.000 0.250 293 T C 1.280 175.973 174.700 -0.012 0.000 1.077 293 T CA 1.142 63.230 62.100 -0.020 0.000 0.967 293 T CB -0.046 68.816 68.868 -0.010 0.000 1.006 293 T HN 2.670 nan 8.240 nan 0.000 0.552 294 G N 0.217 109.009 108.800 -0.014 0.000 3.055 294 G HA2 0.187 4.147 3.960 0.000 0.000 0.685 294 G HA3 0.187 4.147 3.960 0.000 0.000 0.685 294 G C -1.139 173.785 174.900 0.041 0.000 1.212 294 G CA -0.704 44.400 45.100 0.007 0.000 0.822 294 G HN 0.623 nan 8.290 nan 0.000 0.610 295 V N 3.819 123.771 119.914 0.065 0.000 2.444 295 V HA 0.560 4.680 4.120 0.000 0.000 0.294 295 V C -1.971 174.191 176.094 0.112 0.000 1.022 295 V CA -1.756 60.588 62.300 0.073 0.000 0.850 295 V CB 2.227 34.083 31.823 0.056 0.000 0.992 295 V HN 0.659 nan 8.190 nan 0.000 0.426 296 P HA 0.206 nan 4.420 nan 0.000 0.261 296 P C -0.372 176.968 177.300 0.066 0.000 1.203 296 P CA 0.597 63.744 63.100 0.079 0.000 0.767 296 P CB 0.186 31.910 31.700 0.040 0.000 0.785 297 T N 4.424 119.014 114.554 0.060 0.000 2.952 297 T HA 0.652 5.002 4.350 0.000 0.000 0.305 297 T C -0.356 174.349 174.700 0.007 0.000 1.064 297 T CA -0.658 61.471 62.100 0.048 0.000 1.008 297 T CB 0.888 69.803 68.868 0.079 0.000 1.078 297 T HN 0.273 nan 8.240 nan 0.000 0.459 298 L N 0.077 121.312 121.223 0.019 0.000 2.341 298 L HA 1.002 5.342 4.340 0.000 0.000 0.254 298 L C -1.308 175.562 176.870 -0.000 0.000 1.040 298 L CA -1.121 53.713 54.840 -0.010 0.000 0.837 298 L CB 1.372 43.426 42.059 -0.008 0.000 1.425 298 L HN 0.378 nan 8.230 nan 0.000 0.414 302 P HA 0.527 nan 4.420 nan 0.000 0.279 302 P C 0.192 177.518 177.300 0.043 0.000 1.239 302 P CA -0.004 63.109 63.100 0.023 0.000 0.789 302 P CB 1.468 33.163 31.700 -0.009 0.000 0.933 303 A N 2.958 125.799 122.820 0.036 0.000 2.425 303 A HA 0.550 4.871 4.320 0.000 0.000 0.242 303 A C 0.578 178.184 177.584 0.036 0.000 1.077 303 A CA 0.204 52.266 52.037 0.041 0.000 0.781 303 A CB -0.408 18.605 19.000 0.021 0.000 1.020 303 A HN 0.682 nan 8.150 nan 0.000 0.494 304 T N -0.431 114.146 114.554 0.040 0.000 2.901 304 T HA 0.699 5.049 4.350 0.000 0.000 0.293 304 T C -0.409 174.275 174.700 -0.028 0.000 1.084 304 T CA -0.951 61.182 62.100 0.056 0.000 1.008 304 T CB 1.236 70.181 68.868 0.127 0.000 1.170 304 T HN 0.659 nan 8.240 nan 0.000 0.509 305 R N 1.304 121.759 120.500 -0.075 0.000 2.407 305 R HA 0.530 4.870 4.340 0.000 0.000 0.303 305 R C -0.246 175.869 176.300 -0.309 0.000 0.981 305 R CA -0.693 55.211 56.100 -0.326 0.000 0.905 305 R CB 0.442 30.476 30.300 -0.443 0.000 1.099 305 R HN 0.848 nan 8.270 nan 0.000 0.459 306 H N -0.550 118.475 119.070 -0.075 0.000 4.396 306 H HA -0.173 4.383 4.556 -0.000 0.000 0.255 306 H C 0.007 175.289 175.328 -0.078 0.000 0.574 306 H CA 0.780 56.774 56.048 -0.090 0.000 0.744 306 H CB -0.806 28.893 29.762 -0.105 0.000 0.934 306 H HN 0.961 nan 8.280 nan 0.000 0.417 307 G N -1.318 107.506 108.800 0.040 0.000 2.404 307 G HA2 0.372 4.332 3.960 0.000 0.000 0.298 307 G HA3 0.372 4.332 3.960 0.000 0.000 0.298 307 G C -0.847 174.099 174.900 0.077 0.000 1.577 307 G CA -0.037 45.072 45.100 0.015 0.000 0.847 307 G HN 1.093 nan 8.290 nan 0.000 0.598 308 H N -1.778 117.289 119.070 -0.005 0.000 2.770 308 H HA -0.245 4.311 4.556 0.000 0.000 0.309 308 H C 0.843 176.146 175.328 -0.041 0.000 1.206 308 H CA 1.077 57.132 56.048 0.012 0.000 1.147 308 H CB -1.669 28.104 29.762 0.019 0.000 1.422 308 H HN 1.450 nan 8.280 nan 0.000 0.420 309 C N -4.464 114.770 119.300 -0.110 0.000 3.292 309 C HA 0.793 5.253 4.460 0.000 0.000 0.369 309 C C 1.950 176.345 174.990 -0.991 0.000 1.664 309 C CA -0.197 58.508 59.018 -0.521 0.000 1.204 309 C CB 0.932 28.504 27.740 -0.279 0.000 1.978 309 C HN 0.301 nan 8.230 nan 0.000 0.435 310 A N 0.544 122.647 122.820 -1.195 0.000 1.986 310 A HA 0.432 4.752 4.320 0.000 0.000 0.220 310 A C 1.096 178.440 177.584 -0.400 0.000 1.171 310 A CA 2.252 53.770 52.037 -0.865 0.000 0.640 310 A CB -0.763 17.977 19.000 -0.434 0.000 0.811 310 A HN 2.442 nan 8.150 nan 0.000 0.451 311 A N -1.951 120.657 122.820 -0.352 0.000 2.566 311 A HA 0.642 4.962 4.320 0.000 0.000 0.297 311 A C -0.362 177.063 177.584 -0.266 0.000 1.059 311 A CA -0.137 51.713 52.037 -0.312 0.000 0.691 311 A CB 0.970 19.811 19.000 -0.264 0.000 1.282 311 A HN 0.214 nan 8.150 nan 0.000 0.401 312 S N 0.124 115.601 115.700 -0.373 0.000 2.689 312 S HA 0.824 5.294 4.470 0.000 0.000 0.306 312 S C -0.567 173.934 174.600 -0.166 0.000 1.104 312 S CA -0.398 57.696 58.200 -0.178 0.000 0.973 312 S CB 1.141 64.295 63.200 -0.078 0.000 1.121 312 S HN 0.561 nan 8.310 nan 0.000 0.523 313 I N 1.288 121.921 120.570 0.105 0.000 2.509 313 I HA 0.708 4.878 4.170 0.000 0.000 0.293 313 I C -0.216 176.057 176.117 0.260 0.000 1.020 313 I CA -0.518 60.892 61.300 0.183 0.000 1.088 313 I CB 1.831 39.905 38.000 0.123 0.000 1.267 313 I HN 0.681 nan 8.210 nan 0.000 0.430 314 A N 4.338 127.340 122.820 0.304 0.000 2.479 314 A HA 0.559 4.879 4.320 0.000 0.000 0.296 314 A C -1.534 176.084 177.584 0.056 0.000 1.121 314 A CA -0.579 51.537 52.037 0.132 0.000 0.743 314 A CB 1.818 20.827 19.000 0.015 0.000 1.323 314 A HN 0.705 nan 8.150 nan 0.000 0.415 315 D N 0.753 121.156 120.400 0.006 0.000 2.303 315 D HA 0.250 4.890 4.640 0.000 0.000 0.236 315 D C 0.823 177.108 176.300 -0.026 0.000 1.068 315 D CA -0.412 53.586 54.000 -0.003 0.000 0.830 315 D CB 1.548 42.340 40.800 -0.014 0.000 1.109 315 D HN 0.438 nan 8.370 nan 0.000 0.496 316 C N 3.794 123.082 119.300 -0.020 0.000 2.413 316 C HA -0.114 4.346 4.460 0.000 0.000 0.277 316 C C 2.611 177.589 174.990 -0.021 0.000 1.265 316 C CA 0.409 59.407 59.018 -0.033 0.000 1.752 316 C CB -0.887 26.846 27.740 -0.012 0.000 1.998 316 C HN 0.734 nan 8.230 nan 0.000 0.489 317 R N 1.017 121.511 120.500 -0.009 0.000 2.083 317 R HA -0.165 4.175 4.340 0.000 0.000 0.237 317 R C 1.711 178.003 176.300 -0.014 0.000 1.137 317 R CA 2.149 58.245 56.100 -0.008 0.000 0.951 317 R CB -0.417 29.878 30.300 -0.008 0.000 0.851 317 R HN 0.474 nan 8.270 nan 0.000 0.434 318 D N 0.333 120.720 120.400 -0.021 0.000 2.123 318 D HA -0.180 4.460 4.640 0.000 0.000 0.196 318 D C 1.892 178.182 176.300 -0.018 0.000 0.992 318 D CA 1.428 55.415 54.000 -0.022 0.000 0.833 318 D CB -0.180 40.605 40.800 -0.025 0.000 0.954 318 D HN 0.346 nan 8.370 nan 0.000 0.455 319 I N 0.298 120.849 120.570 -0.031 0.000 2.202 319 I HA -0.219 3.951 4.170 0.000 0.000 0.242 319 I C 2.402 178.533 176.117 0.024 0.000 1.091 319 I CA 0.657 61.942 61.300 -0.025 0.000 1.368 319 I CB -0.134 37.804 38.000 -0.103 0.000 1.058 319 I HN -0.027 nan 8.210 nan 0.000 0.410 320 L N -0.123 121.113 121.223 0.021 0.000 2.056 320 L HA -0.163 4.177 4.340 0.000 0.000 0.207 320 L C 1.562 178.444 176.870 0.020 0.000 1.078 320 L CA 0.933 55.795 54.840 0.036 0.000 0.749 320 L CB -0.540 41.536 42.059 0.028 0.000 0.901 320 L HN 0.330 nan 8.230 nan 0.000 0.433 324 Q N 0.923 120.724 119.800 0.002 0.000 2.050 324 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 324 Q C 2.208 178.194 176.000 -0.023 0.000 0.980 324 Q CA 1.786 57.583 55.803 -0.010 0.000 0.840 324 Q CB 0.045 28.775 28.738 -0.013 0.000 0.898 324 Q HN 0.288 nan 8.270 nan 0.000 0.424 325 L N 0.519 121.725 121.223 -0.027 0.000 2.056 325 L HA -0.132 4.208 4.340 0.000 0.000 0.207 325 L C 2.015 178.863 176.870 -0.036 0.000 1.078 325 L CA 1.472 56.283 54.840 -0.047 0.000 0.749 325 L CB -0.454 41.574 42.059 -0.052 0.000 0.901 325 L HN 0.285 nan 8.230 nan 0.000 0.433 326 L N -1.313 119.904 121.223 -0.010 0.000 2.017 326 L HA -0.218 4.122 4.340 0.000 0.000 0.208 326 L C 2.725 179.603 176.870 0.012 0.000 1.073 326 L CA 1.593 56.439 54.840 0.009 0.000 0.745 326 L CB -0.842 41.229 42.059 0.019 0.000 0.894 326 L HN 0.379 nan 8.230 nan 0.000 0.432 327 S N -0.307 115.395 115.700 0.003 0.000 2.359 327 S HA -0.247 4.223 4.470 0.000 0.000 0.224 327 S C 2.108 176.708 174.600 0.001 0.000 1.035 327 S CA 1.466 59.667 58.200 0.002 0.000 1.018 327 S CB -0.165 63.032 63.200 -0.005 0.000 0.876 327 S HN 0.443 nan 8.310 nan 0.000 0.448 328 A N 1.310 124.119 122.820 -0.017 0.000 1.930 328 A HA 0.087 4.407 4.320 0.000 0.000 0.217 328 A C 2.256 179.825 177.584 -0.024 0.000 1.175 328 A CA 1.378 53.396 52.037 -0.031 0.000 0.627 328 A CB -0.755 18.206 19.000 -0.066 0.000 0.815 328 A HN 0.584 nan 8.150 nan 0.000 0.443 329 L N -0.710 120.495 121.223 -0.030 0.000 2.017 329 L HA -0.195 4.145 4.340 0.000 0.000 0.208 329 L C 2.513 179.495 176.870 0.186 0.000 1.073 329 L CA 1.427 56.288 54.840 0.033 0.000 0.745 329 L CB -0.590 41.493 42.059 0.040 0.000 0.894 329 L HN 0.363 nan 8.230 nan 0.000 0.432 330 I N -0.409 120.229 120.570 0.113 0.000 2.208 330 I HA -0.335 3.835 4.170 0.000 0.000 0.245 330 I C 2.502 178.675 176.117 0.093 0.000 1.097 330 I CA 1.420 62.781 61.300 0.102 0.000 1.363 330 I CB -0.253 37.782 38.000 0.058 0.000 1.051 330 I HN 0.344 nan 8.210 nan 0.000 0.413 331 Q N 0.118 119.960 119.800 0.070 0.000 2.437 331 Q HA -0.109 4.231 4.340 0.000 0.000 0.210 331 Q C 1.621 177.675 176.000 0.089 0.000 0.972 331 Q CA 0.816 56.653 55.803 0.056 0.000 0.903 331 Q CB 0.057 28.812 28.738 0.029 0.000 0.967 331 Q HN 0.479 nan 8.270 nan 0.000 0.486 332 R N -0.661 119.936 120.500 0.162 0.000 2.437 332 R HA 0.129 4.469 4.340 0.000 0.000 0.257 332 R C -0.367 176.096 176.300 0.272 0.000 0.927 332 R CA -0.256 55.990 56.100 0.244 0.000 1.078 332 R CB 0.665 31.170 30.300 0.342 0.000 1.161 332 R HN -0.021 nan 8.270 nan 0.000 0.529 333 L N 2.948 124.285 121.223 0.190 0.000 2.423 333 L HA 0.118 4.458 4.340 0.000 0.000 0.249 333 L C 0.287 177.149 176.870 -0.013 0.000 1.276 333 L CA 0.276 55.148 54.840 0.053 0.000 1.199 333 L CB -0.428 41.678 42.059 0.079 0.000 1.407 333 L HN 0.124 nan 8.230 nan 0.000 0.410 334 T N -2.139 112.394 114.554 -0.034 0.000 2.849 334 T HA 0.232 4.582 4.350 0.000 0.000 0.284 334 T C 1.376 176.033 174.700 -0.072 0.000 1.004 334 T CA -0.594 61.485 62.100 -0.036 0.000 1.021 334 T CB 1.388 70.243 68.868 -0.021 0.000 1.013 334 T HN 0.372 nan 8.240 nan 0.000 0.527 335 R N 0.760 121.230 120.500 -0.050 0.000 2.096 335 R HA -0.155 4.185 4.340 0.000 0.000 0.240 335 R C 2.204 178.456 176.300 -0.079 0.000 1.139 335 R CA 2.133 58.199 56.100 -0.056 0.000 0.952 335 R CB -0.988 29.291 30.300 -0.035 0.000 0.854 335 R HN 0.829 nan 8.270 nan 0.000 0.436 336 E N -0.712 119.445 120.200 -0.073 0.000 2.106 336 E HA -0.097 4.253 4.350 0.000 0.000 0.192 336 E C 1.690 178.212 176.600 -0.129 0.000 0.984 336 E CA 2.011 58.361 56.400 -0.082 0.000 0.806 336 E CB -0.435 29.230 29.700 -0.057 0.000 0.750 336 E HN 0.416 nan 8.360 nan 0.000 0.458 337 T N 0.245 114.702 114.554 -0.163 0.000 2.708 337 T HA -0.161 4.189 4.350 0.000 0.000 0.266 337 T C 1.917 176.407 174.700 -0.349 0.000 1.037 337 T CA 2.071 63.996 62.100 -0.290 0.000 1.146 337 T CB -0.537 68.105 68.868 -0.375 0.000 0.865 337 T HN 0.281 nan 8.240 nan 0.000 0.435 338 V N 0.217 119.961 119.914 -0.282 0.000 2.626 338 V HA -0.032 4.088 4.120 0.000 0.000 0.252 338 V C 2.277 178.257 176.094 -0.191 0.000 1.067 338 V CA 1.080 63.230 62.300 -0.249 0.000 1.081 338 V CB -0.994 30.724 31.823 -0.175 0.000 0.686 338 V HN 0.315 nan 8.190 nan 0.000 0.468 339 V N 0.259 120.078 119.914 -0.158 0.000 2.358 339 V HA -0.249 3.871 4.120 0.000 0.000 0.246 339 V C 2.746 178.741 176.094 -0.164 0.000 1.047 339 V CA 2.514 64.734 62.300 -0.133 0.000 1.035 339 V CB -0.676 31.089 31.823 -0.096 0.000 0.658 339 V HN 0.593 nan 8.190 nan 0.000 0.452 340 Q N -0.375 119.320 119.800 -0.175 0.000 2.124 340 Q HA -0.111 4.230 4.340 0.000 0.000 0.202 340 Q C 1.997 177.865 176.000 -0.220 0.000 0.977 340 Q CA 1.486 57.183 55.803 -0.177 0.000 0.850 340 Q CB -0.128 28.515 28.738 -0.159 0.000 0.901 340 Q HN 0.601 nan 8.270 nan 0.000 0.429 341 L N -0.840 120.228 121.223 -0.258 0.000 2.610 341 L HA 0.003 4.343 4.340 0.000 0.000 0.232 341 L C 1.619 178.311 176.870 -0.297 0.000 1.149 341 L CA 0.745 55.429 54.840 -0.260 0.000 0.872 341 L CB 0.084 41.970 42.059 -0.288 0.000 0.992 341 L HN 0.104 nan 8.230 nan 0.000 0.447 342 T N -2.218 112.138 114.554 -0.331 0.000 3.200 342 T HA 0.061 4.411 4.350 0.000 0.000 0.284 342 T C -0.027 174.293 174.700 -0.634 0.000 1.009 342 T CA -0.404 61.423 62.100 -0.455 0.000 0.907 342 T CB -0.075 68.677 68.868 -0.193 0.000 1.120 342 T HN -0.019 nan 8.240 nan 0.000 0.534 343 D N 0.679 120.758 120.400 -0.534 0.000 2.347 343 D HA 0.261 4.901 4.640 0.000 0.000 0.235 343 D C 0.156 176.201 176.300 -0.425 0.000 1.149 343 D CA -0.679 53.105 54.000 -0.361 0.000 0.850 343 D CB 0.331 41.015 40.800 -0.192 0.000 1.061 343 D HN 0.310 nan 8.370 nan 0.000 0.487 344 F N 2.082 122.023 119.950 -0.015 0.000 2.727 344 F HA 0.242 4.769 4.527 0.000 0.000 0.302 344 F C 1.503 177.298 175.800 -0.008 0.000 1.097 344 F CA -0.351 57.644 58.000 -0.010 0.000 1.330 344 F CB 0.289 39.284 39.000 -0.008 0.000 1.084 344 F HN -0.004 nan 8.300 nan 0.000 0.578 345 R N 0.000 120.563 120.500 0.106 0.000 2.786 345 R HA 0.000 4.340 4.340 0.000 0.000 0.208 345 R CA 0.000 56.138 56.100 0.064 0.000 0.921 345 R CB 0.000 30.322 30.300 0.036 0.000 0.687 345 R HN 0.000 nan 8.270 nan 0.000 0.535