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 2zxl_1_B DATA FIRST_RESID 35 DATA SEQUENCE GPLGSSMEDH DDHLRRKFME FPYVSPTRKQ LMVDLMSTVE NRLQSQLLPC DATA SEQUENCE NLPPDVRNFN NPNGSAEASL HIRSGDKSSP IDFVIGSWIH CXXXXXXSLN DATA SEQUENCE ITSISGFLNS STKAPNFVVE LIQSSSKSLV LILDLPHRKD LVLNPDYLKE DATA SEQUENCE YYQDTALDSH RQSLLKLPEV NPYVSPSLFV RSAFSPTASM LKIDAEEEDK DATA SEQUENCE LEEILRDHVS PAAKEVLEVW LERCVKEEEE KIVVGEEERM ELERRDKSFR DATA SEQUENCE RKSIEDDLDL QFPRMFGEEV SSRVVHAIKE AFGV 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 35 G C 0.000 174.910 174.900 0.017 0.000 0.946 35 G CA 0.000 45.111 45.100 0.019 0.000 0.502 36 P HA 0.001 nan 4.420 nan 0.000 0.218 36 P C 1.196 178.504 177.300 0.014 0.000 1.148 36 P CA 1.102 64.210 63.100 0.013 0.000 0.822 36 P CB 0.122 31.829 31.700 0.012 0.000 0.784 37 L N -3.865 117.368 121.223 0.016 0.000 3.288 37 L HA 0.742 5.083 4.340 0.002 0.000 0.293 37 L C 0.134 177.017 176.870 0.021 0.000 1.294 37 L CA -0.228 54.622 54.840 0.017 0.000 1.006 37 L CB 0.346 42.415 42.059 0.015 0.000 1.407 37 L HN -0.034 nan 8.230 nan 0.000 0.592 38 G N -0.023 108.791 108.800 0.023 0.000 2.342 38 G HA2 0.278 4.240 3.960 0.002 0.000 0.297 38 G HA3 0.278 4.240 3.960 0.002 0.000 0.297 38 G C -0.525 174.394 174.900 0.031 0.000 1.313 38 G CA 0.331 45.448 45.100 0.029 0.000 0.830 38 G HN 0.010 nan 8.290 nan 0.000 0.506 39 S N -1.426 114.297 115.700 0.038 0.000 2.666 39 S HA 0.155 4.627 4.470 0.002 0.000 0.239 39 S C 1.993 176.625 174.600 0.054 0.000 1.031 39 S CA 1.248 59.472 58.200 0.041 0.000 1.015 39 S CB -0.059 63.164 63.200 0.039 0.000 0.981 39 S HN 1.591 nan 8.310 nan 0.000 0.547 40 S N 1.579 117.316 115.700 0.062 0.000 2.428 40 S HA 0.104 4.576 4.470 0.002 0.000 0.230 40 S C 1.700 176.371 174.600 0.118 0.000 1.014 40 S CA 0.352 58.604 58.200 0.086 0.000 0.957 40 S CB -0.466 62.779 63.200 0.075 0.000 0.784 40 S HN 0.460 nan 8.310 nan 0.000 0.499 41 M N 0.954 120.607 119.600 0.089 0.000 2.618 41 M HA 0.233 4.715 4.480 0.002 0.000 0.240 41 M C 0.994 177.313 176.300 0.032 0.000 1.123 41 M CA 0.655 56.004 55.300 0.082 0.000 1.060 41 M CB -0.617 32.017 32.600 0.057 0.000 1.535 41 M HN 0.401 nan 8.290 nan 0.000 0.507 42 E N -0.435 119.787 120.200 0.037 0.000 2.364 42 E HA 0.121 4.473 4.350 0.002 0.000 0.203 42 E C -0.054 176.558 176.600 0.021 0.000 0.888 42 E CA 0.233 56.642 56.400 0.016 0.000 0.989 42 E CB 0.213 29.924 29.700 0.018 0.000 0.985 42 E HN 0.370 nan 8.360 nan 0.000 0.499 43 D N -0.769 119.660 120.400 0.048 0.000 2.255 43 D HA 0.280 4.921 4.640 0.002 0.000 0.249 43 D C 1.203 177.555 176.300 0.086 0.000 1.078 43 D CA 0.340 54.375 54.000 0.058 0.000 0.896 43 D CB 0.969 41.808 40.800 0.065 0.000 1.194 43 D HN 0.209 nan 8.370 nan 0.000 0.429 44 H N 2.205 121.319 119.070 0.074 0.000 2.333 44 H HA -0.065 4.493 4.556 0.002 0.000 0.302 44 H C 1.644 177.056 175.328 0.141 0.000 1.075 44 H CA 1.987 58.097 56.048 0.102 0.000 1.348 44 H CB -0.651 29.150 29.762 0.064 0.000 1.393 44 H HN 0.686 nan 8.280 nan 0.000 0.509 45 D N -0.392 120.072 120.400 0.107 0.000 2.144 45 D HA -0.142 4.500 4.640 0.002 0.000 0.199 45 D C 1.890 178.263 176.300 0.123 0.000 0.984 45 D CA 1.195 55.262 54.000 0.111 0.000 0.834 45 D CB -0.292 40.564 40.800 0.094 0.000 0.955 45 D HN 0.532 nan 8.370 nan 0.000 0.465 46 D N -1.306 119.165 120.400 0.117 0.000 2.183 46 D HA -0.165 4.476 4.640 0.002 0.000 0.203 46 D C 1.707 178.076 176.300 0.114 0.000 0.969 46 D CA 0.732 54.796 54.000 0.106 0.000 0.842 46 D CB -0.139 40.719 40.800 0.095 0.000 0.957 46 D HN 0.370 nan 8.370 nan 0.000 0.484 47 H N 0.887 119.988 119.070 0.053 0.000 2.256 47 H HA -0.051 4.507 4.556 0.002 0.000 0.299 47 H C 1.774 177.138 175.328 0.061 0.000 1.071 47 H CA 1.986 58.065 56.048 0.051 0.000 1.280 47 H CB -0.424 29.365 29.762 0.045 0.000 1.370 47 H HN 0.160 nan 8.280 nan 0.000 0.490 48 L N 0.251 121.494 121.223 0.033 0.000 2.672 48 L HA 0.319 4.660 4.340 0.002 0.000 0.236 48 L C 1.572 178.462 176.870 0.034 0.000 1.186 48 L CA 0.284 55.116 54.840 -0.013 0.000 0.977 48 L CB 0.035 42.145 42.059 0.085 0.000 1.203 48 L HN 0.181 nan 8.230 nan 0.000 0.448 49 R N 0.542 121.052 120.500 0.017 0.000 2.225 49 R HA 0.071 4.413 4.340 0.002 0.000 0.194 49 R C 2.244 178.541 176.300 -0.005 0.000 0.957 49 R CA 0.626 56.701 56.100 -0.042 0.000 1.042 49 R CB -0.430 29.827 30.300 -0.072 0.000 1.004 49 R HN 0.387 nan 8.270 nan 0.000 0.509 50 R N 1.018 121.506 120.500 -0.020 0.000 2.115 50 R HA -0.040 4.302 4.340 0.002 0.000 0.226 50 R C 2.121 178.400 176.300 -0.034 0.000 1.100 50 R CA 1.784 57.870 56.100 -0.024 0.000 0.980 50 R CB -0.284 29.991 30.300 -0.043 0.000 0.875 50 R HN 0.298 nan 8.270 nan 0.000 0.445 51 K N 0.826 121.191 120.400 -0.058 0.000 2.103 51 K HA -0.189 4.132 4.320 0.002 0.000 0.207 51 K C 1.715 178.384 176.600 0.115 0.000 1.048 51 K CA 1.619 57.901 56.287 -0.009 0.000 0.930 51 K CB -1.212 31.272 32.500 -0.026 0.000 0.716 51 K HN 0.392 nan 8.250 nan 0.000 0.444 52 F N 1.123 121.059 119.950 -0.023 0.000 2.075 52 F HA -0.079 4.449 4.527 0.002 0.000 0.297 52 F C 2.029 177.710 175.800 -0.199 0.000 1.113 52 F CA 1.624 59.606 58.000 -0.029 0.000 1.218 52 F CB -0.091 38.844 39.000 -0.109 0.000 0.984 52 F HN 0.052 nan 8.300 nan 0.000 0.472 53 M N 1.043 120.445 119.600 -0.330 0.000 2.706 53 M HA -0.074 4.407 4.480 0.002 0.000 0.251 53 M C 2.081 178.336 176.300 -0.074 0.000 1.070 53 M CA 1.402 56.569 55.300 -0.221 0.000 1.073 53 M CB -2.188 30.436 32.600 0.040 0.000 1.449 53 M HN 0.524 nan 8.290 nan 0.000 0.531 54 E N 0.065 120.150 120.200 -0.193 0.000 2.208 54 E HA -0.077 4.274 4.350 0.002 0.000 0.193 54 E C 0.785 177.261 176.600 -0.206 0.000 0.988 54 E CA 0.224 56.534 56.400 -0.149 0.000 0.828 54 E CB -0.909 28.706 29.700 -0.143 0.000 0.763 54 E HN 0.585 nan 8.360 nan 0.000 0.478 55 F N -0.063 119.576 119.950 -0.518 0.000 2.729 55 F HA -0.201 4.328 4.527 0.002 0.000 0.208 55 F C -1.173 174.169 175.800 -0.763 0.000 1.040 55 F CA 0.483 57.992 58.000 -0.817 0.000 0.844 55 F CB -1.119 37.584 39.000 -0.495 0.000 0.704 55 F HN 0.279 nan 8.300 nan 0.000 0.849 56 P HA -0.204 nan 4.420 nan 0.000 0.217 56 P C 1.004 177.828 177.300 -0.794 0.000 1.150 56 P CA 1.750 64.385 63.100 -0.774 0.000 0.832 56 P CB -0.046 31.080 31.700 -0.957 0.000 0.787 57 Y N 0.061 120.026 120.300 -0.557 0.000 2.495 57 Y HA 0.171 4.722 4.550 0.002 0.000 0.293 57 Y C 1.261 176.981 175.900 -0.301 0.000 1.186 57 Y CA -0.517 57.298 58.100 -0.475 0.000 1.266 57 Y CB -0.237 37.797 38.460 -0.710 0.000 1.101 57 Y HN -0.175 nan 8.280 nan 0.000 0.517 58 V N -3.107 116.713 119.914 -0.158 0.000 2.864 58 V HA 0.592 4.713 4.120 0.002 0.000 0.314 58 V C 0.398 176.433 176.094 -0.098 0.000 1.073 58 V CA -1.586 60.663 62.300 -0.086 0.000 0.956 58 V CB 1.553 33.347 31.823 -0.050 0.000 1.023 58 V HN 0.085 nan 8.190 nan 0.000 0.435 59 S N 3.403 119.062 115.700 -0.068 0.000 2.558 59 S HA 0.062 4.533 4.470 0.002 0.000 0.297 59 S C -1.116 173.435 174.600 -0.083 0.000 1.283 59 S CA 0.823 58.984 58.200 -0.066 0.000 1.044 59 S CB 0.358 63.530 63.200 -0.048 0.000 0.789 59 S HN 0.835 nan 8.310 nan 0.000 0.500 60 P HA -0.039 nan 4.420 nan 0.000 0.216 60 P C 1.365 178.616 177.300 -0.081 0.000 1.150 60 P CA 1.467 64.520 63.100 -0.079 0.000 0.837 60 P CB -0.180 31.482 31.700 -0.062 0.000 0.786 61 T N -1.428 113.085 114.554 -0.069 0.000 2.942 61 T HA 0.003 4.355 4.350 0.002 0.000 0.265 61 T C 1.840 176.487 174.700 -0.089 0.000 1.062 61 T CA 0.660 62.720 62.100 -0.067 0.000 1.139 61 T CB -0.322 68.520 68.868 -0.044 0.000 0.883 61 T HN 0.083 nan 8.240 nan 0.000 0.468 62 R N 1.133 121.576 120.500 -0.094 0.000 2.073 62 R HA -0.059 4.282 4.340 0.002 0.000 0.234 62 R C 2.572 178.740 176.300 -0.221 0.000 1.134 62 R CA 1.411 57.437 56.100 -0.122 0.000 0.952 62 R CB -0.165 30.083 30.300 -0.087 0.000 0.850 62 R HN 0.311 nan 8.270 nan 0.000 0.433 63 K N 0.328 120.593 120.400 -0.226 0.000 2.032 63 K HA -0.225 4.097 4.320 0.002 0.000 0.209 63 K C 2.137 178.542 176.600 -0.325 0.000 1.048 63 K CA 1.468 57.558 56.287 -0.329 0.000 0.927 63 K CB 0.039 32.433 32.500 -0.177 0.000 0.712 63 K HN 0.082 nan 8.250 nan 0.000 0.441 64 Q N 0.889 120.574 119.800 -0.191 0.000 2.084 64 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 64 Q C 2.179 178.092 176.000 -0.145 0.000 0.978 64 Q CA 1.200 56.919 55.803 -0.140 0.000 0.844 64 Q CB -0.271 28.415 28.738 -0.087 0.000 0.898 64 Q HN 0.449 nan 8.270 nan 0.000 0.426 65 L N -0.037 121.096 121.223 -0.149 0.000 1.970 65 L HA -0.237 4.104 4.340 0.002 0.000 0.212 65 L C 2.283 179.061 176.870 -0.153 0.000 1.071 65 L CA 1.307 56.078 54.840 -0.114 0.000 0.751 65 L CB -0.320 41.684 42.059 -0.093 0.000 0.889 65 L HN 0.286 nan 8.230 nan 0.000 0.432 66 M N -0.903 118.515 119.600 -0.303 0.000 2.082 66 M HA -0.204 4.278 4.480 0.002 0.000 0.258 66 M C 2.264 178.375 176.300 -0.314 0.000 1.069 66 M CA 1.479 56.520 55.300 -0.432 0.000 1.102 66 M CB -1.487 30.448 32.600 -1.108 0.000 1.336 66 M HN 0.149 nan 8.290 nan 0.000 0.404 67 V N 0.691 120.405 119.914 -0.334 0.000 2.343 67 V HA -0.259 3.862 4.120 0.002 0.000 0.247 67 V C 1.969 178.056 176.094 -0.012 0.000 1.051 67 V CA 1.903 64.144 62.300 -0.098 0.000 1.036 67 V CB -0.757 31.023 31.823 -0.071 0.000 0.654 67 V HN 0.335 nan 8.190 nan 0.000 0.451 68 D N -0.348 120.031 120.400 -0.035 0.000 2.117 68 D HA -0.103 4.538 4.640 0.002 0.000 0.198 68 D C 1.965 178.284 176.300 0.031 0.000 0.982 68 D CA 0.920 54.920 54.000 0.001 0.000 0.828 68 D CB -0.206 40.586 40.800 -0.013 0.000 0.967 68 D HN 0.219 nan 8.370 nan 0.000 0.464 69 L N 0.138 121.382 121.223 0.035 0.000 2.005 69 L HA -0.072 4.270 4.340 0.002 0.000 0.207 69 L C 2.285 179.230 176.870 0.126 0.000 1.072 69 L CA 1.304 56.191 54.840 0.078 0.000 0.744 69 L CB -0.715 41.407 42.059 0.104 0.000 0.895 69 L HN 0.028 nan 8.230 nan 0.000 0.433 70 M N -1.273 118.433 119.600 0.177 0.000 2.229 70 M HA -0.140 4.342 4.480 0.002 0.000 0.264 70 M C 2.445 178.884 176.300 0.232 0.000 1.063 70 M CA 1.777 57.245 55.300 0.281 0.000 1.114 70 M CB -0.359 32.517 32.600 0.460 0.000 1.387 70 M HN 0.347 nan 8.290 nan 0.000 0.420 71 S N -1.967 113.832 115.700 0.164 0.000 2.425 71 S HA -0.071 4.400 4.470 0.002 0.000 0.225 71 S C 1.792 176.452 174.600 0.099 0.000 1.024 71 S CA 1.368 59.647 58.200 0.132 0.000 0.951 71 S CB -0.741 62.518 63.200 0.097 0.000 0.796 71 S HN 0.525 nan 8.310 nan 0.000 0.498 72 T N 2.099 116.701 114.554 0.080 0.000 2.777 72 T HA 0.007 4.358 4.350 0.002 0.000 0.266 72 T C 1.828 176.564 174.700 0.060 0.000 1.040 72 T CA 1.354 63.487 62.100 0.054 0.000 1.141 72 T CB -0.518 68.370 68.868 0.034 0.000 0.868 72 T HN 0.261 nan 8.240 nan 0.000 0.444 73 V N 1.660 121.625 119.914 0.085 0.000 2.233 73 V HA -0.199 3.922 4.120 0.002 0.000 0.247 73 V C 2.476 178.636 176.094 0.110 0.000 1.050 73 V CA 1.858 64.223 62.300 0.108 0.000 1.010 73 V CB -0.532 31.381 31.823 0.150 0.000 0.637 73 V HN 0.559 nan 8.190 nan 0.000 0.444 74 E N -0.069 120.213 120.200 0.138 0.000 2.150 74 E HA -0.187 4.164 4.350 0.002 0.000 0.193 74 E C 1.967 178.622 176.600 0.091 0.000 0.985 74 E CA 1.392 57.871 56.400 0.132 0.000 0.814 74 E CB -0.262 29.547 29.700 0.181 0.000 0.752 74 E HN 0.708 nan 8.360 nan 0.000 0.466 75 N N 0.349 119.096 118.700 0.078 0.000 2.216 75 N HA -0.039 4.703 4.740 0.002 0.000 0.183 75 N C 1.773 177.304 175.510 0.034 0.000 1.017 75 N CA 0.274 53.357 53.050 0.054 0.000 0.861 75 N CB 0.137 38.653 38.487 0.049 0.000 0.986 75 N HN -0.000 nan 8.380 nan 0.000 0.428 76 R N 0.610 121.126 120.500 0.026 0.000 2.200 76 R HA 0.138 4.479 4.340 0.002 0.000 0.208 76 R C 1.231 177.525 176.300 -0.010 0.000 1.033 76 R CA 0.487 56.588 56.100 0.002 0.000 1.000 76 R CB 0.174 30.467 30.300 -0.011 0.000 0.906 76 R HN 0.287 nan 8.270 nan 0.000 0.462 77 L N -0.136 121.091 121.223 0.007 0.000 2.906 77 L HA 0.153 4.495 4.340 0.002 0.000 0.255 77 L C 1.858 178.739 176.870 0.017 0.000 1.166 77 L CA -0.053 54.785 54.840 -0.002 0.000 0.977 77 L CB 0.139 42.200 42.059 0.003 0.000 1.313 77 L HN 0.052 nan 8.230 nan 0.000 0.549 78 Q N 0.800 120.618 119.800 0.029 0.000 2.124 78 Q HA -0.333 4.009 4.340 0.002 0.000 0.215 78 Q C 2.230 178.244 176.000 0.023 0.000 1.015 78 Q CA 2.681 58.504 55.803 0.034 0.000 0.890 78 Q CB -0.171 28.587 28.738 0.033 0.000 0.966 78 Q HN 0.590 nan 8.270 nan 0.000 0.412 79 S N -1.005 114.701 115.700 0.010 0.000 2.555 79 S HA -0.091 4.381 4.470 0.002 0.000 0.230 79 S C 1.392 175.993 174.600 0.001 0.000 0.978 79 S CA 0.821 59.024 58.200 0.005 0.000 0.934 79 S CB 0.178 63.377 63.200 -0.002 0.000 0.766 79 S HN 0.357 nan 8.310 nan 0.000 0.533 80 Q N -0.587 119.213 119.800 0.000 0.000 2.246 80 Q HA 0.370 4.712 4.340 0.002 0.000 0.222 80 Q C -1.063 174.942 176.000 0.010 0.000 0.851 80 Q CA -0.196 55.605 55.803 -0.003 0.000 0.945 80 Q CB 0.527 29.253 28.738 -0.020 0.000 1.122 80 Q HN 0.371 nan 8.270 nan 0.000 0.508 81 L N 1.110 122.344 121.223 0.020 0.000 2.317 81 L HA 0.323 4.665 4.340 0.002 0.000 0.281 81 L C -0.462 176.423 176.870 0.024 0.000 1.024 81 L CA -0.595 54.263 54.840 0.029 0.000 0.810 81 L CB 1.077 43.162 42.059 0.043 0.000 1.240 81 L HN 0.012 nan 8.230 nan 0.000 0.427 82 L N 5.098 126.332 121.223 0.017 0.000 2.395 82 L HA 0.461 4.802 4.340 0.002 0.000 0.269 82 L C -1.897 174.976 176.870 0.005 0.000 1.133 82 L CA -1.673 53.173 54.840 0.010 0.000 0.812 82 L CB 0.071 42.132 42.059 0.002 0.000 1.125 82 L HN 0.431 nan 8.230 nan 0.000 0.452 83 P HA -0.038 nan 4.420 nan 0.000 0.267 83 P C -0.484 176.811 177.300 -0.009 0.000 1.200 83 P CA -0.428 62.684 63.100 0.019 0.000 0.772 83 P CB 0.272 31.989 31.700 0.028 0.000 0.855 84 C N 4.000 123.291 119.300 -0.015 0.000 2.738 84 C HA -0.001 4.461 4.460 0.002 0.000 0.390 84 C C 0.892 175.863 174.990 -0.031 0.000 1.311 84 C CA -0.176 58.806 59.018 -0.061 0.000 1.385 84 C CB -2.860 24.850 27.740 -0.050 0.000 2.175 84 C HN 0.370 nan 8.230 nan 0.000 0.607 85 N N 3.636 122.308 118.700 -0.047 0.000 2.739 85 N HA 0.483 5.225 4.740 0.002 0.000 0.266 85 N C -0.578 174.896 175.510 -0.060 0.000 1.168 85 N CA 0.354 53.379 53.050 -0.041 0.000 1.055 85 N CB 0.199 38.662 38.487 -0.040 0.000 1.393 85 N HN 0.788 nan 8.380 nan 0.000 0.514 86 L N 1.590 122.785 121.223 -0.047 0.000 2.588 86 L HA 0.607 4.948 4.340 0.002 0.000 0.263 86 L C -2.414 174.438 176.870 -0.031 0.000 0.935 86 L CA -1.767 53.040 54.840 -0.056 0.000 0.891 86 L CB 0.915 42.926 42.059 -0.080 0.000 1.318 86 L HN 0.143 nan 8.230 nan 0.000 0.409 87 P HA 0.119 nan 4.420 nan 0.000 0.263 87 P C -1.845 175.450 177.300 -0.009 0.000 1.162 87 P CA -0.297 62.791 63.100 -0.021 0.000 0.758 87 P CB 0.377 32.056 31.700 -0.035 0.000 0.773 88 P HA -0.180 nan 4.420 nan 0.000 0.216 88 P C 0.937 178.258 177.300 0.035 0.000 1.150 88 P CA 1.479 64.600 63.100 0.036 0.000 0.837 88 P CB -0.131 31.598 31.700 0.047 0.000 0.786 89 D N -1.161 119.246 120.400 0.012 0.000 2.349 89 D HA -0.033 4.608 4.640 0.002 0.000 0.224 89 D C 1.491 177.758 176.300 -0.054 0.000 1.029 89 D CA 0.450 54.455 54.000 0.007 0.000 0.879 89 D CB -0.452 40.346 40.800 -0.003 0.000 0.906 89 D HN 0.048 nan 8.370 nan 0.000 0.528 90 V N 0.856 120.727 119.914 -0.071 0.000 2.500 90 V HA -0.054 4.067 4.120 0.002 0.000 0.243 90 V C 2.591 178.669 176.094 -0.028 0.000 1.039 90 V CA 0.961 63.179 62.300 -0.137 0.000 1.053 90 V CB -0.307 31.445 31.823 -0.118 0.000 0.695 90 V HN 0.083 nan 8.190 nan 0.000 0.463 91 R N 0.594 121.107 120.500 0.022 0.000 2.120 91 R HA -0.013 4.329 4.340 0.002 0.000 0.234 91 R C 0.362 176.716 176.300 0.091 0.000 1.123 91 R CA 0.889 57.019 56.100 0.049 0.000 0.975 91 R CB -0.093 30.237 30.300 0.050 0.000 0.866 91 R HN 0.488 nan 8.270 nan 0.000 0.446 92 N N -0.473 118.313 118.700 0.143 0.000 2.264 92 N HA 0.355 5.096 4.740 0.002 0.000 0.288 92 N C -1.190 174.509 175.510 0.314 0.000 1.094 92 N CA -0.449 52.690 53.050 0.148 0.000 0.817 92 N CB 2.496 41.036 38.487 0.088 0.000 1.604 92 N HN -0.059 nan 8.380 nan 0.000 0.473 93 F N -2.242 117.651 119.950 -0.095 0.000 2.877 93 F HA 0.730 5.258 4.527 0.002 0.000 0.319 93 F C -0.854 174.964 175.800 0.030 0.000 1.174 93 F CA -0.909 57.051 58.000 -0.068 0.000 0.903 93 F CB 0.983 39.881 39.000 -0.169 0.000 1.357 93 F HN 0.464 nan 8.300 nan 0.000 0.472 94 N N 0.179 118.968 118.700 0.148 0.000 2.815 94 N HA 0.348 5.090 4.740 0.002 0.000 0.253 94 N C -2.057 173.617 175.510 0.274 0.000 1.202 94 N CA -0.932 52.218 53.050 0.167 0.000 0.925 94 N CB 1.355 39.907 38.487 0.109 0.000 1.622 94 N HN 0.998 nan 8.380 nan 0.000 0.497 95 N N 1.269 120.097 118.700 0.214 0.000 2.374 95 N HA 0.064 4.806 4.740 0.002 0.000 0.269 95 N C -1.548 174.007 175.510 0.074 0.000 1.310 95 N CA -1.209 51.903 53.050 0.102 0.000 0.877 95 N CB 1.063 39.503 38.487 -0.077 0.000 1.096 95 N HN 0.439 nan 8.380 nan 0.000 0.484 96 P HA -0.137 nan 4.420 nan 0.000 0.220 96 P C 0.487 177.812 177.300 0.041 0.000 1.144 96 P CA 1.200 64.338 63.100 0.064 0.000 0.800 96 P CB 0.051 31.787 31.700 0.060 0.000 0.772 97 N N -1.364 117.351 118.700 0.024 0.000 2.521 97 N HA 0.058 4.799 4.740 0.002 0.000 0.188 97 N C 1.218 176.729 175.510 0.002 0.000 1.146 97 N CA 0.871 53.927 53.050 0.009 0.000 0.893 97 N CB -1.068 37.417 38.487 -0.003 0.000 0.975 97 N HN 0.103 nan 8.380 nan 0.000 0.451 98 G N -0.677 108.127 108.800 0.007 0.000 2.162 98 G HA2 -0.379 3.583 3.960 0.002 0.000 0.260 98 G HA3 -0.379 3.583 3.960 0.002 0.000 0.260 98 G C 1.111 175.995 174.900 -0.026 0.000 0.976 98 G CA 0.805 45.914 45.100 0.015 0.000 0.655 98 G HN 0.749 nan 8.290 nan 0.000 0.533 99 S N -0.700 114.948 115.700 -0.087 0.000 2.395 99 S HA 0.592 5.064 4.470 0.002 0.000 0.225 99 S C 1.387 175.811 174.600 -0.294 0.000 1.027 99 S CA 1.510 59.615 58.200 -0.159 0.000 0.965 99 S CB 0.140 63.241 63.200 -0.164 0.000 0.812 99 S HN 1.926 nan 8.310 nan 0.000 0.482 100 A N 0.857 123.469 122.820 -0.346 0.000 2.312 100 A HA 0.765 5.087 4.320 0.002 0.000 0.328 100 A C -0.887 176.514 177.584 -0.304 0.000 1.158 100 A CA -0.717 50.989 52.037 -0.552 0.000 0.821 100 A CB 0.917 19.247 19.000 -1.117 0.000 1.170 100 A HN 0.446 nan 8.150 nan 0.000 0.490 101 E N -0.070 119.998 120.200 -0.220 0.000 2.291 101 E HA 0.637 4.988 4.350 0.002 0.000 0.276 101 E C -0.807 175.721 176.600 -0.120 0.000 0.896 101 E CA -0.278 56.124 56.400 0.004 0.000 0.774 101 E CB 1.975 31.892 29.700 0.361 0.000 1.227 101 E HN 0.950 nan 8.360 nan 0.000 0.413 102 A N 1.595 124.083 122.820 -0.552 0.000 2.435 102 A HA 0.892 5.213 4.320 0.002 0.000 0.304 102 A C -0.893 176.057 177.584 -1.057 0.000 1.064 102 A CA -0.793 50.733 52.037 -0.853 0.000 0.727 102 A CB 2.116 20.643 19.000 -0.787 0.000 1.284 102 A HN 0.370 nan 8.150 nan 0.000 0.415 103 S N 0.531 115.591 115.700 -1.068 0.000 2.572 103 S HA 0.692 5.163 4.470 0.002 0.000 0.274 103 S C -1.605 172.851 174.600 -0.240 0.000 1.150 103 S CA -0.488 57.337 58.200 -0.626 0.000 0.944 103 S CB 0.512 63.246 63.200 -0.778 0.000 1.071 103 S HN 0.662 nan 8.310 nan 0.000 0.479 104 L N 4.498 125.659 121.223 -0.103 0.000 2.376 104 L HA 0.524 4.865 4.340 0.002 0.000 0.275 104 L C -0.913 175.830 176.870 -0.211 0.000 0.987 104 L CA -0.878 53.899 54.840 -0.106 0.000 0.828 104 L CB 1.740 43.837 42.059 0.064 0.000 1.249 104 L HN 0.690 nan 8.230 nan 0.000 0.409 105 H N 4.190 122.892 119.070 -0.612 0.000 2.541 105 H HA 0.670 5.228 4.556 0.002 0.000 0.316 105 H C -1.155 174.050 175.328 -0.204 0.000 1.043 105 H CA -0.273 55.473 56.048 -0.504 0.000 1.232 105 H CB 1.032 30.259 29.762 -0.892 0.000 1.406 105 H HN 0.464 nan 8.280 nan 0.000 0.469 106 I N 5.971 126.297 120.570 -0.406 0.000 2.478 106 I HA 0.387 4.559 4.170 0.002 0.000 0.287 106 I C -0.683 175.277 176.117 -0.261 0.000 1.042 106 I CA -0.766 60.393 61.300 -0.235 0.000 1.067 106 I CB 1.308 39.189 38.000 -0.198 0.000 1.233 106 I HN 0.393 nan 8.210 nan 0.000 0.431 107 R N 4.269 124.688 120.500 -0.135 0.000 2.439 107 R HA 0.514 4.855 4.340 0.002 0.000 0.310 107 R C -0.890 175.438 176.300 0.046 0.000 0.955 107 R CA -0.728 55.324 56.100 -0.079 0.000 0.853 107 R CB 1.987 32.247 30.300 -0.067 0.000 1.171 107 R HN 0.456 nan 8.270 nan 0.000 0.449 108 S N 0.833 116.551 115.700 0.029 0.000 2.565 108 S HA 0.304 4.775 4.470 0.002 0.000 0.274 108 S C 0.666 175.305 174.600 0.065 0.000 1.309 108 S CA -0.432 57.814 58.200 0.076 0.000 1.043 108 S CB 1.332 64.547 63.200 0.025 0.000 0.939 108 S HN 0.701 nan 8.310 nan 0.000 0.504 109 G N 1.764 110.613 108.800 0.082 0.000 2.554 109 G HA2 0.286 4.248 3.960 0.002 0.000 0.238 109 G HA3 0.286 4.248 3.960 0.002 0.000 0.238 109 G C -0.145 174.774 174.900 0.032 0.000 1.259 109 G CA -0.584 44.546 45.100 0.050 0.000 0.843 109 G HN 0.758 nan 8.290 nan 0.000 0.582 110 D N -0.082 120.329 120.400 0.019 0.000 2.398 110 D HA 0.410 5.051 4.640 0.002 0.000 0.247 110 D C 1.672 177.978 176.300 0.010 0.000 1.227 110 D CA 0.186 54.193 54.000 0.012 0.000 0.980 110 D CB 0.377 41.181 40.800 0.007 0.000 1.106 110 D HN 0.494 nan 8.370 nan 0.000 0.493 111 K N 0.128 120.532 120.400 0.007 0.000 2.089 111 K HA -0.158 4.163 4.320 0.002 0.000 0.210 111 K C 1.982 178.585 176.600 0.004 0.000 1.048 111 K CA 2.391 58.681 56.287 0.006 0.000 0.926 111 K CB -1.553 30.950 32.500 0.004 0.000 0.714 111 K HN 0.637 nan 8.250 nan 0.000 0.448 112 S N -0.495 115.205 115.700 0.001 0.000 2.577 112 S HA 0.254 4.725 4.470 0.002 0.000 0.219 112 S C 0.888 175.483 174.600 -0.008 0.000 0.962 112 S CA 0.222 58.420 58.200 -0.003 0.000 0.921 112 S CB -0.033 63.163 63.200 -0.006 0.000 0.789 112 S HN 0.436 nan 8.310 nan 0.000 0.497 113 S N 3.164 118.861 115.700 -0.006 0.000 2.565 113 S HA 0.328 4.799 4.470 0.002 0.000 0.274 113 S C -1.430 173.162 174.600 -0.014 0.000 1.309 113 S CA -1.545 56.646 58.200 -0.015 0.000 1.043 113 S CB 0.924 64.120 63.200 -0.007 0.000 0.939 113 S HN 0.157 nan 8.310 nan 0.000 0.504 114 P HA 0.027 nan 4.420 nan 0.000 0.230 114 P C 0.143 177.437 177.300 -0.011 0.000 1.158 114 P CA 0.460 63.541 63.100 -0.031 0.000 0.769 114 P CB -0.036 31.621 31.700 -0.072 0.000 0.807 115 I N 1.538 122.105 120.570 -0.005 0.000 2.416 115 I HA 0.028 4.199 4.170 0.002 0.000 0.288 115 I C 1.548 177.708 176.117 0.071 0.000 1.051 115 I CA 0.351 61.674 61.300 0.039 0.000 1.375 115 I CB 0.785 38.807 38.000 0.038 0.000 1.407 115 I HN -0.095 nan 8.210 nan 0.000 0.516 116 D N 7.047 127.500 120.400 0.089 0.000 2.196 116 D HA 0.001 4.643 4.640 0.002 0.000 0.228 116 D C 0.046 176.480 176.300 0.224 0.000 1.028 116 D CA 1.316 55.392 54.000 0.125 0.000 0.924 116 D CB 0.292 41.153 40.800 0.100 0.000 1.025 116 D HN 0.360 nan 8.370 nan 0.000 0.438 117 F N -1.148 118.848 119.950 0.078 0.000 2.640 117 F HA 0.667 5.196 4.527 0.003 0.000 0.324 117 F C -0.974 174.919 175.800 0.155 0.000 1.077 117 F CA -1.296 56.733 58.000 0.049 0.000 0.965 117 F CB 1.273 40.225 39.000 -0.080 0.000 1.351 117 F HN -0.227 nan 8.300 nan 0.000 0.487 118 V N 2.178 122.246 119.914 0.257 0.000 2.628 118 V HA 0.598 4.719 4.120 0.002 0.000 0.306 118 V C -0.980 175.270 176.094 0.260 0.000 1.045 118 V CA -0.700 61.721 62.300 0.203 0.000 0.905 118 V CB 1.852 33.791 31.823 0.195 0.000 0.997 118 V HN 0.819 nan 8.190 nan 0.000 0.436 119 I N 2.899 123.622 120.570 0.255 0.000 2.540 119 I HA 0.754 4.925 4.170 0.002 0.000 0.280 119 I C 0.237 176.513 176.117 0.266 0.000 1.083 119 I CA 0.192 61.650 61.300 0.264 0.000 1.080 119 I CB 1.100 39.337 38.000 0.396 0.000 1.205 119 I HN 0.682 nan 8.210 nan 0.000 0.459 120 G N 4.619 113.558 108.800 0.231 0.000 2.400 120 G HA2 0.641 4.602 3.960 0.002 0.000 0.301 120 G HA3 0.641 4.602 3.960 0.002 0.000 0.301 120 G C -0.815 174.269 174.900 0.306 0.000 1.154 120 G CA 0.082 45.421 45.100 0.398 0.000 0.852 120 G HN 0.870 nan 8.290 nan 0.000 0.511 121 S N 0.847 116.917 115.700 0.618 0.000 2.565 121 S HA 0.770 5.242 4.470 0.002 0.000 0.269 121 S C -1.283 173.752 174.600 0.726 0.000 1.153 121 S CA -0.977 57.553 58.200 0.551 0.000 0.835 121 S CB 1.512 64.921 63.200 0.349 0.000 1.122 121 S HN 1.333 nan 8.310 nan 0.000 0.462 122 W N 1.025 122.599 121.300 0.457 0.000 3.022 122 W HA 0.803 5.464 4.660 0.002 0.000 0.335 122 W C -2.579 174.080 176.519 0.233 0.000 1.133 122 W CA -1.236 56.302 57.345 0.323 0.000 1.219 122 W CB 0.737 30.353 29.460 0.260 0.000 1.409 122 W HN 0.551 nan 8.180 nan 0.000 0.507 123 I N 3.434 124.319 120.570 0.525 0.000 2.468 123 I HA 0.231 4.402 4.170 0.002 0.000 0.285 123 I C -0.138 176.225 176.117 0.410 0.000 1.039 123 I CA -0.589 60.914 61.300 0.339 0.000 1.074 123 I CB 1.692 39.831 38.000 0.231 0.000 1.228 123 I HN 0.507 nan 8.210 nan 0.000 0.436 124 H N 5.859 125.086 119.070 0.262 0.000 2.529 124 H HA 0.762 5.320 4.556 0.002 0.000 0.348 124 H C -1.385 173.816 175.328 -0.212 0.000 1.152 124 H CA -0.459 55.574 56.048 -0.024 0.000 1.202 124 H CB 2.185 31.764 29.762 -0.305 0.000 1.562 124 H HN 0.760 nan 8.280 nan 0.000 0.515 133 L N 1.533 122.718 121.223 -0.063 0.000 2.446 133 L HA 0.582 4.923 4.340 0.002 0.000 0.268 133 L C -2.002 174.901 176.870 0.057 0.000 0.975 133 L CA -0.418 54.406 54.840 -0.028 0.000 0.848 133 L CB 1.223 43.232 42.059 -0.082 0.000 1.225 133 L HN 0.880 nan 8.230 nan 0.000 0.410 134 N N 5.765 124.533 118.700 0.113 0.000 2.442 134 N HA 0.579 5.320 4.740 0.002 0.000 0.274 134 N C -1.152 174.454 175.510 0.159 0.000 1.002 134 N CA -0.356 52.802 53.050 0.180 0.000 0.910 134 N CB 2.364 40.954 38.487 0.172 0.000 1.244 134 N HN 0.413 nan 8.380 nan 0.000 0.492 135 I N 1.807 122.509 120.570 0.220 0.000 2.418 135 I HA 0.378 4.549 4.170 0.002 0.000 0.287 135 I C -0.380 175.929 176.117 0.320 0.000 1.008 135 I CA -0.602 60.828 61.300 0.217 0.000 1.104 135 I CB 1.683 39.806 38.000 0.206 0.000 1.264 135 I HN 0.474 nan 8.210 nan 0.000 0.438 136 T N 1.884 116.606 114.554 0.279 0.000 2.863 136 T HA 0.832 5.183 4.350 0.002 0.000 0.285 136 T C -0.425 174.443 174.700 0.279 0.000 1.009 136 T CA -0.798 61.522 62.100 0.367 0.000 0.989 136 T CB 1.825 70.861 68.868 0.280 0.000 1.004 136 T HN 0.618 nan 8.240 nan 0.000 0.455 137 S N 1.210 117.122 115.700 0.353 0.000 2.552 137 S HA 0.710 5.181 4.470 0.002 0.000 0.272 137 S C -1.523 173.268 174.600 0.318 0.000 1.150 137 S CA -1.120 57.236 58.200 0.261 0.000 0.849 137 S CB 0.948 64.283 63.200 0.225 0.000 1.113 137 S HN 0.832 nan 8.310 nan 0.000 0.458 138 I N 1.831 122.532 120.570 0.219 0.000 2.497 138 I HA 0.411 4.582 4.170 0.002 0.000 0.284 138 I C -0.531 175.640 176.117 0.090 0.000 1.060 138 I CA -0.399 61.052 61.300 0.251 0.000 1.071 138 I CB 2.031 40.239 38.000 0.346 0.000 1.216 138 I HN 0.600 nan 8.210 nan 0.000 0.442 139 S N 3.385 119.120 115.700 0.058 0.000 2.509 139 S HA 0.759 5.231 4.470 0.002 0.000 0.297 139 S C 0.114 174.549 174.600 -0.276 0.000 1.118 139 S CA -0.652 57.411 58.200 -0.228 0.000 1.074 139 S CB 1.945 64.991 63.200 -0.257 0.000 1.038 139 S HN 0.765 nan 8.310 nan 0.000 0.498 140 G N 1.429 109.911 108.800 -0.531 0.000 2.478 140 G HA2 0.675 4.636 3.960 0.002 0.000 0.317 140 G HA3 0.675 4.636 3.960 0.002 0.000 0.317 140 G C -1.421 173.144 174.900 -0.558 0.000 1.259 140 G CA -0.451 44.382 45.100 -0.444 0.000 0.933 140 G HN 0.502 nan 8.290 nan 0.000 0.478 141 F N 2.281 122.113 119.950 -0.196 0.000 2.445 141 F HA 0.418 4.946 4.527 0.002 0.000 0.348 141 F C 0.511 176.249 175.800 -0.103 0.000 1.125 141 F CA -0.700 57.149 58.000 -0.252 0.000 0.983 141 F CB 1.667 40.273 39.000 -0.658 0.000 1.198 141 F HN 0.127 nan 8.300 nan 0.000 0.436 142 L N 3.028 124.347 121.223 0.161 0.000 2.466 142 L HA 0.329 4.671 4.340 0.002 0.000 0.257 142 L C 0.229 177.144 176.870 0.075 0.000 1.189 142 L CA -0.692 54.217 54.840 0.114 0.000 0.813 142 L CB 0.706 42.821 42.059 0.093 0.000 1.118 142 L HN 0.627 nan 8.230 nan 0.000 0.471 143 N N -1.447 117.285 118.700 0.055 0.000 2.566 143 N HA 0.161 4.903 4.740 0.002 0.000 0.299 143 N C 0.335 175.865 175.510 0.035 0.000 1.277 143 N CA -0.471 52.607 53.050 0.047 0.000 0.965 143 N CB 0.408 38.923 38.487 0.046 0.000 1.142 143 N HN 0.471 nan 8.380 nan 0.000 0.596 144 S N -1.781 113.938 115.700 0.031 0.000 2.603 144 S HA -0.062 4.410 4.470 0.002 0.000 0.220 144 S C 1.373 175.987 174.600 0.025 0.000 0.967 144 S CA 0.233 58.449 58.200 0.027 0.000 0.920 144 S CB -0.916 62.298 63.200 0.024 0.000 0.773 144 S HN 0.677 nan 8.310 nan 0.000 0.529 145 S N 0.812 116.525 115.700 0.022 0.000 2.453 145 S HA 0.016 4.488 4.470 0.002 0.000 0.231 145 S C 0.803 175.415 174.600 0.020 0.000 1.005 145 S CA 0.703 58.913 58.200 0.017 0.000 0.949 145 S CB -0.378 62.829 63.200 0.011 0.000 0.774 145 S HN 0.483 nan 8.310 nan 0.000 0.510 146 T N 1.106 115.674 114.554 0.023 0.000 2.907 146 T HA 0.481 4.832 4.350 0.002 0.000 0.292 146 T C 0.075 174.805 174.700 0.049 0.000 1.043 146 T CA -0.949 61.169 62.100 0.030 0.000 1.003 146 T CB 1.628 70.498 68.868 0.002 0.000 1.084 146 T HN 0.299 nan 8.240 nan 0.000 0.483 147 K N 2.098 122.552 120.400 0.090 0.000 2.373 147 K HA 0.497 4.819 4.320 0.002 0.000 0.202 147 K C 0.624 177.330 176.600 0.176 0.000 1.025 147 K CA -0.478 55.890 56.287 0.134 0.000 1.115 147 K CB 0.364 32.978 32.500 0.189 0.000 0.858 147 K HN 0.485 nan 8.250 nan 0.000 0.525 148 A N 2.916 125.753 122.820 0.028 0.000 2.366 148 A HA 0.349 4.671 4.320 0.002 0.000 0.249 148 A C -2.401 175.073 177.584 -0.184 0.000 1.084 148 A CA -1.201 50.677 52.037 -0.266 0.000 0.794 148 A CB -0.137 18.713 19.000 -0.250 0.000 1.034 148 A HN 0.109 nan 8.150 nan 0.000 0.491 149 P HA 0.044 nan 4.420 nan 0.000 0.267 149 P C -0.163 177.219 177.300 0.136 0.000 1.200 149 P CA -0.112 62.958 63.100 -0.050 0.000 0.772 149 P CB 0.437 32.085 31.700 -0.087 0.000 0.855 150 N N 1.164 119.874 118.700 0.017 0.000 2.290 150 N HA 0.329 5.070 4.740 0.002 0.000 0.269 150 N C -0.707 174.633 175.510 -0.284 0.000 1.295 150 N CA 0.237 53.251 53.050 -0.061 0.000 0.932 150 N CB -0.122 38.167 38.487 -0.330 0.000 1.128 150 N HN 0.343 nan 8.380 nan 0.000 0.532 151 F N -0.435 119.006 119.950 -0.849 0.000 2.581 151 F HA 0.555 5.083 4.527 0.002 0.000 0.311 151 F C -1.451 173.978 175.800 -0.618 0.000 1.113 151 F CA -0.591 56.825 58.000 -0.974 0.000 0.935 151 F CB 1.175 39.028 39.000 -1.912 0.000 1.232 151 F HN 0.061 nan 8.300 nan 0.000 0.445 152 V N 6.149 125.365 119.914 -1.163 0.000 2.777 152 V HA 0.624 4.746 4.120 0.002 0.000 0.306 152 V C -1.524 174.071 176.094 -0.832 0.000 1.112 152 V CA -0.909 60.931 62.300 -0.766 0.000 0.917 152 V CB 1.654 33.389 31.823 -0.147 0.000 1.018 152 V HN 0.717 nan 8.190 nan 0.000 0.426 153 V N 4.162 123.724 119.914 -0.587 0.000 2.569 153 V HA 0.670 4.792 4.120 0.002 0.000 0.301 153 V C -0.873 175.165 176.094 -0.094 0.000 1.044 153 V CA 0.002 62.129 62.300 -0.289 0.000 0.874 153 V CB 2.072 33.767 31.823 -0.213 0.000 1.002 153 V HN 1.036 nan 8.190 nan 0.000 0.424 154 E N 5.553 125.721 120.200 -0.053 0.000 2.248 154 E HA 0.639 4.990 4.350 0.002 0.000 0.267 154 E C -1.529 175.060 176.600 -0.018 0.000 0.877 154 E CA -0.619 55.784 56.400 0.005 0.000 0.759 154 E CB 2.626 32.336 29.700 0.016 0.000 1.182 154 E HN 0.608 nan 8.360 nan 0.000 0.418 155 L N 3.994 125.228 121.223 0.019 0.000 2.319 155 L HA 0.519 4.861 4.340 0.002 0.000 0.281 155 L C -0.900 175.981 176.870 0.017 0.000 1.005 155 L CA -0.313 54.525 54.840 -0.003 0.000 0.828 155 L CB 1.010 43.072 42.059 0.005 0.000 1.227 155 L HN 0.421 nan 8.230 nan 0.000 0.415 156 I N 3.224 123.777 120.570 -0.029 0.000 2.382 156 I HA 0.317 4.488 4.170 0.002 0.000 0.286 156 I C -0.354 175.745 176.117 -0.030 0.000 1.002 156 I CA -0.240 61.050 61.300 -0.016 0.000 1.135 156 I CB 1.807 39.778 38.000 -0.049 0.000 1.288 156 I HN 0.586 nan 8.210 nan 0.000 0.448 157 Q N 4.146 123.951 119.800 0.007 0.000 2.394 157 Q HA 0.423 4.764 4.340 0.002 0.000 0.259 157 Q C -0.322 175.684 176.000 0.009 0.000 1.021 157 Q CA -0.142 55.663 55.803 0.004 0.000 0.805 157 Q CB 1.314 30.065 28.738 0.023 0.000 1.226 157 Q HN 0.653 nan 8.270 nan 0.000 0.476 158 S N 1.374 117.071 115.700 -0.005 0.000 2.952 158 S HA 0.225 4.697 4.470 0.002 0.000 0.251 158 S C -1.362 173.237 174.600 -0.002 0.000 1.021 158 S CA -0.064 58.135 58.200 -0.002 0.000 1.067 158 S CB 0.534 63.733 63.200 -0.001 0.000 1.002 158 S HN 0.677 nan 8.310 nan 0.000 0.574 159 S N -0.313 115.386 115.700 -0.001 0.000 2.669 159 S HA 0.336 4.807 4.470 0.002 0.000 0.304 159 S C -0.674 173.927 174.600 0.001 0.000 1.021 159 S CA -0.711 57.489 58.200 0.001 0.000 0.854 159 S CB 0.834 64.035 63.200 0.003 0.000 1.048 159 S HN 0.011 nan 8.310 nan 0.000 0.452 160 S N 1.181 116.882 115.700 0.002 0.000 2.600 160 S HA 0.576 5.048 4.470 0.002 0.000 0.265 160 S C 1.191 175.791 174.600 -0.000 0.000 1.325 160 S CA 1.140 59.341 58.200 0.001 0.000 1.002 160 S CB 0.473 63.674 63.200 0.003 0.000 0.921 160 S HN 2.485 nan 8.310 nan 0.000 0.554 161 K N -0.433 119.966 120.400 -0.002 0.000 3.533 161 K HA -0.108 4.213 4.320 0.002 0.000 0.289 161 K C 0.118 176.716 176.600 -0.003 0.000 1.317 161 K CA 1.222 57.508 56.287 -0.002 0.000 0.967 161 K CB -2.482 30.018 32.500 0.001 0.000 1.323 161 K HN 0.849 nan 8.250 nan 0.000 0.477 162 S N -1.783 113.913 115.700 -0.007 0.000 2.552 162 S HA 0.818 5.289 4.470 0.002 0.000 0.272 162 S C -1.719 172.866 174.600 -0.024 0.000 1.150 162 S CA -0.056 58.135 58.200 -0.014 0.000 0.849 162 S CB 1.627 64.821 63.200 -0.009 0.000 1.113 162 S HN 1.450 nan 8.310 nan 0.000 0.458 163 L N 2.356 123.555 121.223 -0.039 0.000 2.464 163 L HA 0.758 5.099 4.340 0.002 0.000 0.266 163 L C -1.517 175.294 176.870 -0.100 0.000 0.965 163 L CA -0.428 54.379 54.840 -0.055 0.000 0.833 163 L CB 1.847 43.883 42.059 -0.038 0.000 1.296 163 L HN 0.479 nan 8.230 nan 0.000 0.405 164 V N 5.481 125.302 119.914 -0.155 0.000 2.383 164 V HA 0.420 4.542 4.120 0.002 0.000 0.275 164 V C -0.276 175.694 176.094 -0.208 0.000 1.036 164 V CA -0.410 61.722 62.300 -0.279 0.000 0.889 164 V CB 1.398 32.919 31.823 -0.503 0.000 0.985 164 V HN 0.650 nan 8.190 nan 0.000 0.459 165 L N 7.479 128.594 121.223 -0.179 0.000 2.307 165 L HA 0.688 5.029 4.340 0.002 0.000 0.284 165 L C -0.651 176.129 176.870 -0.150 0.000 1.023 165 L CA 0.223 54.988 54.840 -0.126 0.000 0.810 165 L CB 1.352 43.370 42.059 -0.068 0.000 1.231 165 L HN 0.550 nan 8.230 nan 0.000 0.423 166 I N 6.278 126.761 120.570 -0.144 0.000 2.439 166 I HA 0.385 4.556 4.170 0.002 0.000 0.285 166 I C -1.122 174.926 176.117 -0.115 0.000 1.021 166 I CA -0.313 60.887 61.300 -0.167 0.000 1.091 166 I CB 1.664 39.508 38.000 -0.261 0.000 1.242 166 I HN 0.462 nan 8.210 nan 0.000 0.439 167 L N 6.271 127.446 121.223 -0.079 0.000 2.406 167 L HA 0.599 4.940 4.340 0.002 0.000 0.270 167 L C -1.866 175.001 176.870 -0.004 0.000 0.982 167 L CA -0.094 54.698 54.840 -0.080 0.000 0.843 167 L CB 1.583 43.612 42.059 -0.051 0.000 1.225 167 L HN 0.561 nan 8.230 nan 0.000 0.412 168 D N 3.466 123.853 120.400 -0.021 0.000 2.609 168 D HA 0.372 5.013 4.640 0.002 0.000 0.239 168 D C -1.463 174.850 176.300 0.021 0.000 1.229 168 D CA -0.398 53.670 54.000 0.114 0.000 0.808 168 D CB 2.256 43.279 40.800 0.372 0.000 1.448 168 D HN 0.215 nan 8.370 nan 0.000 0.433 169 L N 3.446 124.764 121.223 0.159 0.000 2.360 169 L HA 0.447 4.788 4.340 0.002 0.000 0.265 169 L C -2.206 174.775 176.870 0.185 0.000 1.066 169 L CA -1.912 53.018 54.840 0.150 0.000 0.929 169 L CB 0.523 42.730 42.059 0.247 0.000 1.306 169 L HN 0.172 nan 8.230 nan 0.000 0.434 170 P HA 0.037 nan 4.420 nan 0.000 0.263 170 P C -0.367 176.889 177.300 -0.074 0.000 1.195 170 P CA 0.012 63.012 63.100 -0.167 0.000 0.762 170 P CB 0.118 31.459 31.700 -0.598 0.000 0.799 171 H N 3.225 122.294 119.070 -0.001 0.000 2.871 171 H HA 0.173 4.732 4.556 0.005 0.000 0.355 171 H C 0.330 175.611 175.328 -0.080 0.000 1.092 171 H CA 0.131 56.267 56.048 0.147 0.000 1.420 171 H CB 0.731 30.570 29.762 0.129 0.000 1.400 171 H HN 0.442 nan 8.280 nan 0.000 0.604 172 R N 0.680 121.150 120.500 -0.051 0.000 2.508 172 R HA 0.235 4.576 4.340 0.002 0.000 0.300 172 R C -0.082 176.039 176.300 -0.297 0.000 0.970 172 R CA -0.135 55.838 56.100 -0.211 0.000 1.102 172 R CB 0.715 30.960 30.300 -0.091 0.000 1.246 172 R HN 0.529 nan 8.270 nan 0.000 0.539 173 K N 0.766 120.867 120.400 -0.499 0.000 2.469 173 K HA 0.115 4.436 4.320 0.002 0.000 0.254 173 K C -1.367 175.094 176.600 -0.232 0.000 0.939 173 K CA -0.781 55.223 56.287 -0.472 0.000 0.812 173 K CB 2.337 34.332 32.500 -0.843 0.000 1.301 173 K HN -0.053 nan 8.250 nan 0.000 0.433 174 D N 2.702 123.039 120.400 -0.105 0.000 2.450 174 D HA -0.044 4.598 4.640 0.002 0.000 0.247 174 D C 0.653 176.933 176.300 -0.034 0.000 1.162 174 D CA -0.123 53.866 54.000 -0.018 0.000 0.879 174 D CB 0.967 41.761 40.800 -0.010 0.000 1.163 174 D HN 0.202 nan 8.370 nan 0.000 0.472 175 L N 4.635 125.839 121.223 -0.032 0.000 2.313 175 L HA -0.078 4.263 4.340 0.002 0.000 0.214 175 L C 2.252 179.127 176.870 0.009 0.000 1.119 175 L CA 0.616 55.446 54.840 -0.016 0.000 0.809 175 L CB -0.568 41.413 42.059 -0.131 0.000 0.933 175 L HN 0.418 nan 8.230 nan 0.000 0.449 176 V N -1.252 118.658 119.914 -0.006 0.000 2.535 176 V HA -0.138 3.984 4.120 0.002 0.000 0.246 176 V C 2.269 178.373 176.094 0.017 0.000 1.045 176 V CA 0.924 63.226 62.300 0.005 0.000 1.058 176 V CB -0.165 31.656 31.823 -0.003 0.000 0.689 176 V HN 0.275 nan 8.190 nan 0.000 0.461 177 L N -0.023 121.208 121.223 0.014 0.000 2.313 177 L HA 0.096 4.438 4.340 0.002 0.000 0.214 177 L C 0.573 177.462 176.870 0.032 0.000 1.119 177 L CA 0.866 55.716 54.840 0.017 0.000 0.809 177 L CB -0.022 42.041 42.059 0.008 0.000 0.933 177 L HN 0.422 nan 8.230 nan 0.000 0.449 178 N N 0.278 119.005 118.700 0.046 0.000 2.904 178 N HA 0.170 4.912 4.740 0.002 0.000 0.257 178 N C -2.016 173.581 175.510 0.145 0.000 1.363 178 N CA -0.896 52.211 53.050 0.095 0.000 0.856 178 N CB 1.183 39.729 38.487 0.098 0.000 1.166 178 N HN 0.015 nan 8.380 nan 0.000 0.499 179 P HA -0.061 nan 4.420 nan 0.000 0.223 179 P C 0.498 177.868 177.300 0.116 0.000 1.151 179 P CA 1.061 64.221 63.100 0.099 0.000 0.787 179 P CB 0.615 32.351 31.700 0.060 0.000 0.788 180 D N -1.582 118.887 120.400 0.115 0.000 2.234 180 D HA -0.116 4.525 4.640 0.002 0.000 0.205 180 D C 1.862 178.224 176.300 0.104 0.000 0.962 180 D CA 0.711 54.760 54.000 0.081 0.000 0.855 180 D CB -0.859 39.975 40.800 0.057 0.000 0.951 180 D HN 0.132 nan 8.370 nan 0.000 0.500 181 Y N 0.819 121.170 120.300 0.086 0.000 2.145 181 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 181 Y C 2.097 178.151 175.900 0.257 0.000 1.145 181 Y CA 1.046 59.260 58.100 0.191 0.000 1.148 181 Y CB -0.267 38.342 38.460 0.248 0.000 0.981 181 Y HN -0.057 nan 8.280 nan 0.000 0.507 182 L N 0.916 122.404 121.223 0.443 0.000 2.042 182 L HA -0.210 4.132 4.340 0.002 0.000 0.210 182 L C 2.444 179.472 176.870 0.264 0.000 1.076 182 L CA 2.035 57.126 54.840 0.419 0.000 0.749 182 L CB -0.805 41.395 42.059 0.235 0.000 0.893 182 L HN 0.189 nan 8.230 nan 0.000 0.432 183 K N -0.557 119.911 120.400 0.112 0.000 1.984 183 K HA -0.254 4.067 4.320 0.002 0.000 0.209 183 K C 2.181 178.726 176.600 -0.092 0.000 1.046 183 K CA 1.855 58.153 56.287 0.020 0.000 0.934 183 K CB -0.250 32.247 32.500 -0.005 0.000 0.717 183 K HN 0.496 nan 8.250 nan 0.000 0.438 184 E N -0.715 119.340 120.200 -0.241 0.000 2.085 184 E HA -0.207 4.144 4.350 0.002 0.000 0.194 184 E C 1.585 177.840 176.600 -0.576 0.000 0.994 184 E CA 1.511 57.616 56.400 -0.492 0.000 0.801 184 E CB -0.028 29.178 29.700 -0.822 0.000 0.743 184 E HN 0.469 nan 8.360 nan 0.000 0.453 185 Y N -2.380 117.686 120.300 -0.390 0.000 2.497 185 Y HA 0.036 4.588 4.550 0.002 0.000 0.265 185 Y C 1.009 176.367 175.900 -0.903 0.000 1.111 185 Y CA 0.206 57.893 58.100 -0.689 0.000 1.288 185 Y CB 0.509 38.382 38.460 -0.978 0.000 1.082 185 Y HN 0.106 nan 8.280 nan 0.000 0.536 186 Y N -1.551 118.813 120.300 0.108 0.000 2.664 186 Y HA 0.022 4.573 4.550 0.001 0.000 0.278 186 Y C 2.064 177.999 175.900 0.057 0.000 1.130 186 Y CA -0.147 58.013 58.100 0.099 0.000 1.260 186 Y CB 0.045 38.567 38.460 0.103 0.000 1.369 186 Y HN -0.125 nan 8.280 nan 0.000 0.499 187 Q N 0.488 120.369 119.800 0.136 0.000 2.036 187 Q HA -0.102 4.239 4.340 0.002 0.000 0.195 187 Q C 0.959 176.972 176.000 0.021 0.000 0.971 187 Q CA 1.378 57.226 55.803 0.075 0.000 0.826 187 Q CB -0.234 28.540 28.738 0.061 0.000 0.896 187 Q HN 0.318 nan 8.270 nan 0.000 0.449 188 D N 1.040 121.427 120.400 -0.022 0.000 2.221 188 D HA -0.122 4.520 4.640 0.002 0.000 0.204 188 D C 1.888 178.169 176.300 -0.032 0.000 0.982 188 D CA 1.881 55.853 54.000 -0.046 0.000 0.857 188 D CB -0.161 40.581 40.800 -0.097 0.000 0.934 188 D HN 0.433 nan 8.370 nan 0.000 0.475 189 T N -3.219 111.323 114.554 -0.019 0.000 3.065 189 T HA 0.421 4.772 4.350 0.002 0.000 0.252 189 T C 1.327 176.053 174.700 0.045 0.000 1.099 189 T CA 0.563 62.671 62.100 0.012 0.000 1.063 189 T CB 0.265 69.143 68.868 0.016 0.000 0.948 189 T HN 0.149 nan 8.240 nan 0.000 0.506 190 A N 0.790 123.634 122.820 0.039 0.000 2.860 190 A HA -0.167 4.154 4.320 0.002 0.000 0.267 190 A C 1.404 179.006 177.584 0.030 0.000 1.421 190 A CA 1.038 53.087 52.037 0.021 0.000 0.831 190 A CB -2.757 16.231 19.000 -0.020 0.000 1.041 190 A HN 0.590 nan 8.150 nan 0.000 0.623 191 L N -1.369 119.935 121.223 0.135 0.000 2.129 191 L HA -0.222 4.119 4.340 0.002 0.000 0.212 191 L C 2.196 179.192 176.870 0.210 0.000 1.087 191 L CA 2.004 56.997 54.840 0.256 0.000 0.757 191 L CB -0.343 41.910 42.059 0.322 0.000 0.896 191 L HN 0.629 nan 8.230 nan 0.000 0.434 192 D N -0.522 119.955 120.400 0.128 0.000 2.218 192 D HA -0.157 4.484 4.640 0.002 0.000 0.204 192 D C 2.277 178.594 176.300 0.028 0.000 0.976 192 D CA 1.239 55.292 54.000 0.088 0.000 0.853 192 D CB 0.154 40.995 40.800 0.068 0.000 0.939 192 D HN 0.343 nan 8.370 nan 0.000 0.481 193 S N -0.963 114.695 115.700 -0.069 0.000 2.399 193 S HA -0.213 4.258 4.470 0.002 0.000 0.231 193 S C 1.871 176.393 174.600 -0.129 0.000 1.022 193 S CA 0.874 58.995 58.200 -0.132 0.000 0.983 193 S CB -0.578 62.494 63.200 -0.213 0.000 0.803 193 S HN 0.403 nan 8.310 nan 0.000 0.480 194 H N 1.527 120.637 119.070 0.067 0.000 2.326 194 H HA 0.073 4.631 4.556 0.003 0.000 0.301 194 H C 2.508 177.874 175.328 0.064 0.000 1.081 194 H CA 1.591 57.681 56.048 0.069 0.000 1.334 194 H CB -0.439 29.370 29.762 0.078 0.000 1.385 194 H HN 0.442 nan 8.280 nan 0.000 0.504 195 R N 1.288 121.897 120.500 0.182 0.000 2.080 195 R HA -0.153 4.188 4.340 0.002 0.000 0.236 195 R C 2.196 178.541 176.300 0.075 0.000 1.137 195 R CA 1.618 57.787 56.100 0.114 0.000 0.943 195 R CB -0.036 30.324 30.300 0.100 0.000 0.846 195 R HN 0.411 nan 8.270 nan 0.000 0.431 196 Q N -0.157 119.676 119.800 0.056 0.000 2.112 196 Q HA -0.188 4.153 4.340 0.002 0.000 0.206 196 Q C 2.256 178.279 176.000 0.039 0.000 0.987 196 Q CA 2.105 57.930 55.803 0.036 0.000 0.858 196 Q CB -0.208 28.542 28.738 0.021 0.000 0.905 196 Q HN 0.338 nan 8.270 nan 0.000 0.420 197 S N 0.378 116.108 115.700 0.051 0.000 2.343 197 S HA -0.142 4.329 4.470 0.002 0.000 0.219 197 S C 1.899 176.543 174.600 0.073 0.000 1.033 197 S CA 0.791 59.030 58.200 0.066 0.000 1.014 197 S CB -0.165 63.086 63.200 0.084 0.000 0.915 197 S HN 0.216 nan 8.310 nan 0.000 0.435 198 L N 1.238 122.515 121.223 0.090 0.000 2.089 198 L HA -0.043 4.298 4.340 0.002 0.000 0.213 198 L C 2.325 179.201 176.870 0.011 0.000 1.079 198 L CA 1.344 56.220 54.840 0.059 0.000 0.758 198 L CB -1.284 40.819 42.059 0.073 0.000 0.891 198 L HN 0.384 nan 8.230 nan 0.000 0.433 199 L N -1.123 120.113 121.223 0.022 0.000 2.313 199 L HA -0.084 4.258 4.340 0.002 0.000 0.214 199 L C 2.336 179.206 176.870 -0.001 0.000 1.119 199 L CA 1.267 56.113 54.840 0.011 0.000 0.809 199 L CB -0.729 41.343 42.059 0.021 0.000 0.933 199 L HN 0.218 nan 8.230 nan 0.000 0.449 200 K N -0.492 119.909 120.400 0.001 0.000 2.044 200 K HA -0.125 4.196 4.320 0.002 0.000 0.210 200 K C 0.558 177.142 176.600 -0.026 0.000 1.049 200 K CA 0.643 56.927 56.287 -0.005 0.000 0.927 200 K CB -0.262 32.241 32.500 0.005 0.000 0.713 200 K HN 0.220 nan 8.250 nan 0.000 0.443 201 L N 2.655 123.844 121.223 -0.056 0.000 2.601 201 L HA -0.050 4.291 4.340 0.002 0.000 0.277 201 L C -1.425 175.412 176.870 -0.056 0.000 1.219 201 L CA -0.948 53.838 54.840 -0.091 0.000 0.915 201 L CB -0.010 41.947 42.059 -0.169 0.000 1.160 201 L HN 0.127 nan 8.230 nan 0.000 0.494 202 P HA -0.125 nan 4.420 nan 0.000 0.222 202 P C 0.698 177.982 177.300 -0.028 0.000 1.147 202 P CA 1.049 64.131 63.100 -0.029 0.000 0.790 202 P CB 0.329 32.014 31.700 -0.025 0.000 0.780 203 E N -0.737 119.440 120.200 -0.039 0.000 2.481 203 E HA 0.053 4.404 4.350 0.002 0.000 0.195 203 E C 0.292 176.876 176.600 -0.027 0.000 1.047 203 E CA 0.236 56.616 56.400 -0.032 0.000 0.867 203 E CB -0.137 29.539 29.700 -0.041 0.000 0.858 203 E HN 0.085 nan 8.360 nan 0.000 0.513 204 V N 2.353 122.249 119.914 -0.030 0.000 2.357 204 V HA 0.285 4.407 4.120 0.002 0.000 0.284 204 V C -0.218 175.874 176.094 -0.003 0.000 1.018 204 V CA -0.870 61.419 62.300 -0.019 0.000 0.841 204 V CB 1.120 32.927 31.823 -0.027 0.000 0.991 204 V HN 0.142 nan 8.190 nan 0.000 0.437 205 N N 5.327 124.033 118.700 0.011 0.000 2.362 205 N HA 0.563 5.304 4.740 0.002 0.000 0.299 205 N C -2.853 172.682 175.510 0.042 0.000 1.170 205 N CA -1.388 51.675 53.050 0.022 0.000 0.825 205 N CB 2.894 41.394 38.487 0.023 0.000 1.299 205 N HN 0.299 nan 8.380 nan 0.000 0.502 206 P HA 0.038 nan 4.420 nan 0.000 0.271 206 P C -1.212 176.146 177.300 0.095 0.000 1.218 206 P CA 0.173 63.304 63.100 0.053 0.000 0.780 206 P CB 0.411 32.123 31.700 0.020 0.000 0.901 207 Y N 2.509 122.789 120.300 -0.034 0.000 2.328 207 Y HA 0.433 4.984 4.550 0.002 0.000 0.333 207 Y C -1.240 174.633 175.900 -0.044 0.000 0.958 207 Y CA -0.924 57.152 58.100 -0.039 0.000 1.167 207 Y CB 1.214 39.645 38.460 -0.050 0.000 1.151 207 Y HN 0.045 nan 8.280 nan 0.000 0.470 208 V N 6.359 125.916 119.914 -0.596 0.000 2.350 208 V HA 0.249 4.371 4.120 0.002 0.000 0.276 208 V C 0.277 175.902 176.094 -0.781 0.000 1.028 208 V CA -0.625 61.351 62.300 -0.540 0.000 0.860 208 V CB 1.032 32.702 31.823 -0.255 0.000 0.990 208 V HN 0.896 nan 8.190 nan 0.000 0.453 209 S N 6.444 121.723 115.700 -0.702 0.000 2.568 209 S HA 0.200 4.672 4.470 0.002 0.000 0.282 209 S C -1.174 173.313 174.600 -0.189 0.000 1.338 209 S CA -0.720 57.219 58.200 -0.434 0.000 1.045 209 S CB 1.098 64.212 63.200 -0.144 0.000 0.873 209 S HN 0.630 nan 8.310 nan 0.000 0.516 210 P HA 0.037 nan 4.420 nan 0.000 0.221 210 P C 0.145 177.453 177.300 0.012 0.000 1.150 210 P CA 0.408 63.494 63.100 -0.024 0.000 0.800 210 P CB 0.053 31.762 31.700 0.014 0.000 0.787 211 S N -0.296 115.431 115.700 0.045 0.000 2.499 211 S HA 0.179 4.651 4.470 0.002 0.000 0.275 211 S C 1.105 175.759 174.600 0.090 0.000 1.257 211 S CA -0.507 57.750 58.200 0.094 0.000 1.050 211 S CB -0.203 63.093 63.200 0.160 0.000 0.937 211 S HN -0.086 nan 8.310 nan 0.000 0.490 212 L N 4.854 126.135 121.223 0.097 0.000 2.313 212 L HA 0.064 4.406 4.340 0.002 0.000 0.214 212 L C 1.927 178.869 176.870 0.121 0.000 1.119 212 L CA 0.680 55.569 54.840 0.082 0.000 0.809 212 L CB -0.470 41.629 42.059 0.067 0.000 0.933 212 L HN 0.765 nan 8.230 nan 0.000 0.449 213 F N 1.014 120.996 119.950 0.054 0.000 2.146 213 F HA -0.183 4.346 4.527 0.004 0.000 0.298 213 F C 2.349 178.228 175.800 0.131 0.000 1.096 213 F CA 1.708 59.751 58.000 0.072 0.000 1.275 213 F CB -0.041 38.983 39.000 0.041 0.000 1.008 213 F HN -0.091 nan 8.300 nan 0.000 0.480 214 V N 0.386 120.382 119.914 0.136 0.000 2.719 214 V HA -0.102 4.019 4.120 0.002 0.000 0.252 214 V C 2.243 178.446 176.094 0.182 0.000 1.065 214 V CA 1.427 63.834 62.300 0.179 0.000 1.086 214 V CB -0.646 31.372 31.823 0.325 0.000 0.700 214 V HN 0.357 nan 8.190 nan 0.000 0.467 215 R N 0.915 121.456 120.500 0.068 0.000 2.075 215 R HA -0.051 4.290 4.340 0.002 0.000 0.232 215 R C 2.510 178.842 176.300 0.054 0.000 1.126 215 R CA 1.718 57.848 56.100 0.050 0.000 0.963 215 R CB -0.627 29.678 30.300 0.008 0.000 0.858 215 R HN 0.620 nan 8.270 nan 0.000 0.435 216 S N 0.703 116.395 115.700 -0.013 0.000 2.428 216 S HA 0.003 4.474 4.470 0.002 0.000 0.230 216 S C 1.861 176.445 174.600 -0.027 0.000 1.014 216 S CA 0.939 59.127 58.200 -0.020 0.000 0.957 216 S CB 0.245 63.417 63.200 -0.047 0.000 0.784 216 S HN 0.422 nan 8.310 nan 0.000 0.499 217 A N 0.184 122.896 122.820 -0.179 0.000 2.195 217 A HA 0.416 4.738 4.320 0.002 0.000 0.210 217 A C 0.268 177.719 177.584 -0.222 0.000 1.165 217 A CA 0.029 51.887 52.037 -0.298 0.000 0.806 217 A CB -0.114 18.508 19.000 -0.630 0.000 0.847 217 A HN 0.348 nan 8.150 nan 0.000 0.482 218 F N 0.639 120.632 119.950 0.070 0.000 2.425 218 F HA 0.420 4.947 4.527 0.001 0.000 0.331 218 F C 1.236 177.122 175.800 0.143 0.000 1.085 218 F CA -0.295 57.772 58.000 0.112 0.000 1.028 218 F CB 1.452 40.493 39.000 0.068 0.000 1.177 218 F HN 0.102 nan 8.300 nan 0.000 0.487 219 S N 3.044 118.896 115.700 0.254 0.000 2.589 219 S HA 0.206 4.677 4.470 0.002 0.000 0.265 219 S C -1.701 172.835 174.600 -0.107 0.000 1.342 219 S CA -0.995 57.169 58.200 -0.060 0.000 1.005 219 S CB 0.820 63.887 63.200 -0.222 0.000 0.909 219 S HN 0.484 nan 8.310 nan 0.000 0.555 220 P HA 0.013 nan 4.420 nan 0.000 0.234 220 P C 0.965 178.236 177.300 -0.047 0.000 1.167 220 P CA 1.045 64.063 63.100 -0.136 0.000 0.763 220 P CB -0.513 31.084 31.700 -0.173 0.000 0.835 221 T N -4.676 109.868 114.554 -0.016 0.000 3.054 221 T HA 0.460 4.811 4.350 0.002 0.000 0.255 221 T C 0.896 175.670 174.700 0.123 0.000 1.035 221 T CA -0.274 61.879 62.100 0.088 0.000 0.941 221 T CB -0.354 68.627 68.868 0.188 0.000 1.026 221 T HN 0.057 nan 8.240 nan 0.000 0.533 222 A N 1.599 124.488 122.820 0.115 0.000 2.548 222 A HA 0.450 4.772 4.320 0.002 0.000 0.247 222 A C 0.619 178.256 177.584 0.087 0.000 1.067 222 A CA -0.219 51.903 52.037 0.141 0.000 0.757 222 A CB -0.143 18.978 19.000 0.202 0.000 0.996 222 A HN 0.386 nan 8.150 nan 0.000 0.504 223 S N 2.424 118.170 115.700 0.077 0.000 2.498 223 S HA 0.263 4.735 4.470 0.002 0.000 0.314 223 S C -0.093 174.509 174.600 0.004 0.000 1.141 223 S CA 0.182 58.411 58.200 0.049 0.000 1.087 223 S CB -0.560 62.672 63.200 0.054 0.000 1.178 223 S HN 0.598 nan 8.310 nan 0.000 0.533 224 M N 5.225 124.835 119.600 0.018 0.000 2.103 224 M HA 0.465 4.947 4.480 0.002 0.000 0.350 224 M C -1.281 175.083 176.300 0.107 0.000 1.100 224 M CA 0.080 55.409 55.300 0.047 0.000 1.042 224 M CB 0.010 32.643 32.600 0.055 0.000 1.368 224 M HN 0.433 nan 8.290 nan 0.000 0.404 225 L N 2.595 123.847 121.223 0.050 0.000 2.401 225 L HA 0.770 5.112 4.340 0.002 0.000 0.266 225 L C -0.125 176.743 176.870 -0.004 0.000 0.991 225 L CA -0.972 53.896 54.840 0.046 0.000 0.818 225 L CB 1.825 43.895 42.059 0.019 0.000 1.321 225 L HN 0.419 nan 8.230 nan 0.000 0.413 226 K N 3.452 123.876 120.400 0.040 0.000 2.240 226 K HA 0.770 5.092 4.320 0.002 0.000 0.271 226 K C -0.854 175.743 176.600 -0.005 0.000 1.018 226 K CA -0.286 56.003 56.287 0.003 0.000 0.874 226 K CB 0.862 33.404 32.500 0.070 0.000 1.098 226 K HN 0.577 nan 8.250 nan 0.000 0.458 227 I N 2.608 123.162 120.570 -0.026 0.000 2.354 227 I HA 0.244 4.415 4.170 0.002 0.000 0.292 227 I C -0.414 175.692 176.117 -0.019 0.000 0.989 227 I CA -1.153 60.134 61.300 -0.022 0.000 1.188 227 I CB 1.838 39.822 38.000 -0.027 0.000 1.342 227 I HN 0.804 nan 8.210 nan 0.000 0.457 228 D N 5.540 125.932 120.400 -0.014 0.000 2.316 228 D HA 0.349 4.990 4.640 0.002 0.000 0.245 228 D C 0.156 176.449 176.300 -0.012 0.000 1.171 228 D CA -0.562 53.432 54.000 -0.010 0.000 0.856 228 D CB 1.565 42.362 40.800 -0.006 0.000 1.090 228 D HN 0.566 nan 8.370 nan 0.000 0.476 229 A N 3.519 126.332 122.820 -0.011 0.000 3.026 229 A HA 0.093 4.415 4.320 0.002 0.000 0.272 229 A C 1.213 178.793 177.584 -0.008 0.000 1.782 229 A CA -0.530 51.501 52.037 -0.010 0.000 1.451 229 A CB -0.719 18.276 19.000 -0.009 0.000 1.081 229 A HN 0.683 nan 8.150 nan 0.000 0.611 230 E N 1.061 121.255 120.200 -0.009 0.000 2.048 230 E HA -0.182 4.169 4.350 0.002 0.000 0.202 230 E C 0.156 176.753 176.600 -0.006 0.000 1.021 230 E CA 1.306 57.702 56.400 -0.007 0.000 0.825 230 E CB -0.039 29.657 29.700 -0.008 0.000 0.756 230 E HN 0.800 nan 8.360 nan 0.000 0.454 231 E N -2.255 117.941 120.200 -0.007 0.000 2.372 231 E HA 0.220 4.571 4.350 0.002 0.000 0.279 231 E C 0.289 176.884 176.600 -0.007 0.000 0.946 231 E CA 0.381 56.777 56.400 -0.006 0.000 0.769 231 E CB 1.642 31.339 29.700 -0.006 0.000 1.230 231 E HN 0.131 nan 8.360 nan 0.000 0.442 232 E N 2.051 122.247 120.200 -0.007 0.000 2.136 232 E HA -0.337 4.014 4.350 0.002 0.000 0.202 232 E C 1.270 177.865 176.600 -0.008 0.000 1.019 232 E CA 2.521 58.916 56.400 -0.009 0.000 0.819 232 E CB -0.980 28.714 29.700 -0.010 0.000 0.739 232 E HN 0.700 nan 8.360 nan 0.000 0.458 233 D N 0.052 120.448 120.400 -0.007 0.000 2.117 233 D HA -0.149 4.492 4.640 0.002 0.000 0.197 233 D C 1.931 178.230 176.300 -0.002 0.000 0.987 233 D CA 1.856 55.853 54.000 -0.005 0.000 0.829 233 D CB -0.324 40.473 40.800 -0.004 0.000 0.961 233 D HN 0.374 nan 8.370 nan 0.000 0.460 234 K N -0.163 120.235 120.400 -0.003 0.000 2.062 234 K HA 0.060 4.381 4.320 0.002 0.000 0.205 234 K C 2.085 178.682 176.600 -0.005 0.000 1.051 234 K CA 0.385 56.670 56.287 -0.004 0.000 0.941 234 K CB -0.840 31.654 32.500 -0.009 0.000 0.719 234 K HN 0.174 nan 8.250 nan 0.000 0.440 235 L N 1.434 122.653 121.223 -0.007 0.000 1.978 235 L HA -0.230 4.112 4.340 0.002 0.000 0.218 235 L C 1.968 178.837 176.870 -0.001 0.000 1.075 235 L CA 1.995 56.830 54.840 -0.008 0.000 0.767 235 L CB -0.696 41.357 42.059 -0.010 0.000 0.890 235 L HN 0.249 nan 8.230 nan 0.000 0.434 236 E N -0.236 119.963 120.200 -0.002 0.000 2.086 236 E HA -0.330 4.021 4.350 0.002 0.000 0.200 236 E C 2.074 178.683 176.600 0.014 0.000 1.012 236 E CA 1.723 58.123 56.400 -0.001 0.000 0.812 236 E CB -0.374 29.322 29.700 -0.007 0.000 0.743 236 E HN 0.681 nan 8.360 nan 0.000 0.453 237 E N 0.397 120.610 120.200 0.022 0.000 2.033 237 E HA -0.213 4.139 4.350 0.002 0.000 0.199 237 E C 2.322 178.979 176.600 0.094 0.000 1.011 237 E CA 1.452 57.880 56.400 0.048 0.000 0.815 237 E CB -0.208 29.518 29.700 0.043 0.000 0.755 237 E HN 0.212 nan 8.360 nan 0.000 0.451 238 I N 0.717 121.330 120.570 0.072 0.000 2.127 238 I HA -0.338 3.833 4.170 0.002 0.000 0.241 238 I C 2.562 178.746 176.117 0.112 0.000 1.075 238 I CA 1.046 62.400 61.300 0.091 0.000 1.334 238 I CB -0.352 37.642 38.000 -0.009 0.000 1.040 238 I HN 0.223 nan 8.210 nan 0.000 0.405 239 L N 0.184 121.438 121.223 0.051 0.000 1.971 239 L HA -0.285 4.057 4.340 0.002 0.000 0.215 239 L C 2.824 179.712 176.870 0.030 0.000 1.072 239 L CA 1.773 56.631 54.840 0.030 0.000 0.758 239 L CB -0.636 41.424 42.059 0.001 0.000 0.889 239 L HN 0.200 nan 8.230 nan 0.000 0.433 240 R N -0.325 120.189 120.500 0.023 0.000 2.075 240 R HA -0.153 4.188 4.340 0.002 0.000 0.232 240 R C 1.297 177.598 176.300 0.001 0.000 1.126 240 R CA 1.837 57.940 56.100 0.005 0.000 0.963 240 R CB 0.009 30.309 30.300 0.000 0.000 0.858 240 R HN 0.341 nan 8.270 nan 0.000 0.435 241 D N -1.963 118.452 120.400 0.026 0.000 2.369 241 D HA 0.059 4.701 4.640 0.002 0.000 0.211 241 D C 0.505 176.644 176.300 -0.268 0.000 1.077 241 D CA 0.601 54.558 54.000 -0.072 0.000 0.842 241 D CB 0.612 41.395 40.800 -0.027 0.000 0.947 241 D HN 0.371 nan 8.370 nan 0.000 0.509 242 H N -1.637 117.440 119.070 0.011 0.000 1.955 242 H HA 0.183 4.740 4.556 0.002 0.000 0.196 242 H C 1.940 177.282 175.328 0.023 0.000 0.891 242 H CA 0.106 56.167 56.048 0.022 0.000 1.001 242 H CB 0.457 30.231 29.762 0.020 0.000 1.195 242 H HN -0.195 nan 8.280 nan 0.000 0.384 243 V N 0.620 120.615 119.914 0.134 0.000 2.307 243 V HA -0.231 3.890 4.120 0.002 0.000 0.245 243 V C 2.068 178.182 176.094 0.035 0.000 1.045 243 V CA 2.268 64.608 62.300 0.068 0.000 1.024 243 V CB -0.493 31.353 31.823 0.039 0.000 0.651 243 V HN 0.356 nan 8.190 nan 0.000 0.449 244 S N 0.632 116.345 115.700 0.022 0.000 2.353 244 S HA -0.121 4.351 4.470 0.002 0.000 0.222 244 S C 0.095 174.698 174.600 0.005 0.000 1.035 244 S CA 2.060 60.262 58.200 0.004 0.000 1.025 244 S CB -1.495 61.700 63.200 -0.009 0.000 0.902 244 S HN 0.581 nan 8.310 nan 0.000 0.440 245 P HA 0.033 nan 4.420 nan 0.000 0.220 245 P C 1.184 178.493 177.300 0.016 0.000 1.148 245 P CA 1.313 64.417 63.100 0.006 0.000 0.803 245 P CB -0.095 31.601 31.700 -0.007 0.000 0.782 246 A N 0.715 123.547 122.820 0.019 0.000 1.872 246 A HA 0.033 4.354 4.320 0.002 0.000 0.214 246 A C 2.499 179.998 177.584 -0.142 0.000 1.187 246 A CA 1.915 53.926 52.037 -0.043 0.000 0.614 246 A CB -1.505 17.521 19.000 0.043 0.000 0.826 246 A HN 0.204 nan 8.150 nan 0.000 0.442 247 A N 0.048 122.847 122.820 -0.036 0.000 1.902 247 A HA -0.176 4.145 4.320 0.002 0.000 0.217 247 A C 2.102 179.717 177.584 0.052 0.000 1.181 247 A CA 1.897 53.947 52.037 0.021 0.000 0.623 247 A CB -0.472 18.557 19.000 0.049 0.000 0.818 247 A HN 0.541 nan 8.150 nan 0.000 0.443 248 K N -0.789 119.625 120.400 0.024 0.000 2.057 248 K HA -0.178 4.144 4.320 0.002 0.000 0.207 248 K C 2.112 178.720 176.600 0.013 0.000 1.049 248 K CA 1.499 57.800 56.287 0.023 0.000 0.931 248 K CB -0.090 32.419 32.500 0.015 0.000 0.714 248 K HN 0.402 nan 8.250 nan 0.000 0.440 249 E N 0.853 121.044 120.200 -0.014 0.000 2.107 249 E HA -0.100 4.251 4.350 0.002 0.000 0.191 249 E C 1.796 178.393 176.600 -0.006 0.000 0.982 249 E CA 0.773 57.177 56.400 0.007 0.000 0.809 249 E CB -0.048 29.703 29.700 0.085 0.000 0.756 249 E HN 0.010 nan 8.360 nan 0.000 0.459 250 V N 0.768 120.627 119.914 -0.092 0.000 2.307 250 V HA -0.218 3.903 4.120 0.002 0.000 0.245 250 V C 2.454 178.649 176.094 0.169 0.000 1.045 250 V CA 1.575 63.895 62.300 0.033 0.000 1.024 250 V CB -0.643 31.186 31.823 0.009 0.000 0.651 250 V HN 0.281 nan 8.190 nan 0.000 0.449 251 L N 0.328 121.630 121.223 0.131 0.000 2.013 251 L HA -0.206 4.135 4.340 0.002 0.000 0.212 251 L C 2.530 179.406 176.870 0.010 0.000 1.073 251 L CA 2.036 56.813 54.840 -0.105 0.000 0.753 251 L CB -0.877 41.072 42.059 -0.184 0.000 0.890 251 L HN 0.293 nan 8.230 nan 0.000 0.432 252 E N -0.566 119.651 120.200 0.028 0.000 2.097 252 E HA -0.201 4.150 4.350 0.002 0.000 0.196 252 E C 2.299 178.932 176.600 0.054 0.000 1.000 252 E CA 1.650 58.070 56.400 0.033 0.000 0.804 252 E CB -0.509 29.211 29.700 0.033 0.000 0.740 252 E HN 0.460 nan 8.360 nan 0.000 0.454 253 V N -0.018 119.954 119.914 0.098 0.000 2.515 253 V HA -0.194 3.927 4.120 0.002 0.000 0.250 253 V C 1.888 178.069 176.094 0.145 0.000 1.058 253 V CA 1.395 63.762 62.300 0.112 0.000 1.064 253 V CB -0.436 31.473 31.823 0.143 0.000 0.675 253 V HN 0.343 nan 8.190 nan 0.000 0.461 254 W N 0.654 121.926 121.300 -0.046 0.000 2.380 254 W HA -0.125 4.536 4.660 0.001 0.000 0.317 254 W C 2.169 178.631 176.519 -0.094 0.000 1.196 254 W CA 1.589 58.888 57.345 -0.076 0.000 1.307 254 W CB -0.592 28.775 29.460 -0.156 0.000 1.157 254 W HN 0.139 nan 8.180 nan 0.000 0.483 255 L N 0.393 121.548 121.223 -0.114 0.000 2.043 255 L HA -0.246 4.096 4.340 0.002 0.000 0.212 255 L C 2.424 179.160 176.870 -0.223 0.000 1.075 255 L CA 1.673 56.348 54.840 -0.276 0.000 0.752 255 L CB -0.803 41.181 42.059 -0.124 0.000 0.891 255 L HN -0.007 nan 8.230 nan 0.000 0.432 256 E N -0.626 119.506 120.200 -0.113 0.000 2.340 256 E HA 0.025 4.376 4.350 0.002 0.000 0.194 256 E C 1.885 178.443 176.600 -0.071 0.000 0.996 256 E CA 0.467 56.818 56.400 -0.081 0.000 0.869 256 E CB 0.405 30.082 29.700 -0.039 0.000 0.835 256 E HN 0.455 nan 8.360 nan 0.000 0.493 257 R N -1.214 119.253 120.500 -0.055 0.000 2.469 257 R HA 0.239 4.580 4.340 0.002 0.000 0.250 257 R C 1.474 177.801 176.300 0.046 0.000 0.909 257 R CA 0.171 56.267 56.100 -0.007 0.000 1.050 257 R CB 0.559 30.872 30.300 0.023 0.000 1.256 257 R HN 0.101 nan 8.270 nan 0.000 0.550 258 C N -0.879 118.371 119.300 -0.084 0.000 2.374 258 C HA 0.134 4.595 4.460 0.002 0.000 0.412 258 C C 2.297 177.101 174.990 -0.311 0.000 1.421 258 C CA -0.082 58.838 59.018 -0.164 0.000 2.484 258 C CB -0.306 27.314 27.740 -0.199 0.000 2.598 258 C HN 0.254 nan 8.230 nan 0.000 0.584 259 V N 1.500 121.084 119.914 -0.549 0.000 3.052 259 V HA 0.135 4.256 4.120 0.002 0.000 0.254 259 V C 1.026 176.946 176.094 -0.290 0.000 1.100 259 V CA 1.136 63.135 62.300 -0.501 0.000 1.112 259 V CB -0.513 30.831 31.823 -0.797 0.000 0.738 259 V HN 0.454 nan 8.190 nan 0.000 0.469 260 K N 2.916 123.174 120.400 -0.237 0.000 2.378 260 K HA 0.057 4.379 4.320 0.002 0.000 0.288 260 K C 0.215 176.755 176.600 -0.100 0.000 1.057 260 K CA -0.083 56.116 56.287 -0.147 0.000 0.971 260 K CB 0.409 32.837 32.500 -0.120 0.000 0.975 260 K HN 0.810 nan 8.250 nan 0.000 0.475 261 E N 2.282 122.433 120.200 -0.081 0.000 2.414 261 E HA 0.087 4.439 4.350 0.002 0.000 0.263 261 E C 0.139 176.713 176.600 -0.043 0.000 1.000 261 E CA -0.336 56.032 56.400 -0.053 0.000 0.914 261 E CB 0.457 30.130 29.700 -0.044 0.000 0.948 261 E HN 0.636 nan 8.360 nan 0.000 0.444 262 E N 2.459 122.639 120.200 -0.033 0.000 2.397 262 E HA 0.278 4.630 4.350 0.002 0.000 0.254 262 E C 0.970 177.554 176.600 -0.027 0.000 1.231 262 E CA 0.292 56.673 56.400 -0.032 0.000 0.954 262 E CB -0.282 29.399 29.700 -0.032 0.000 1.024 262 E HN 0.797 nan 8.360 nan 0.000 0.481 263 E N -0.231 119.953 120.200 -0.026 0.000 2.148 263 E HA 0.117 4.469 4.350 0.002 0.000 0.259 263 E C 1.906 178.496 176.600 -0.017 0.000 0.874 263 E CA 1.561 57.948 56.400 -0.022 0.000 1.367 263 E CB -1.334 28.353 29.700 -0.021 0.000 0.891 263 E HN 1.244 nan 8.360 nan 0.000 0.598 264 E N 1.194 121.385 120.200 -0.014 0.000 2.301 264 E HA 0.180 4.531 4.350 0.002 0.000 0.195 264 E C 0.542 177.137 176.600 -0.008 0.000 1.171 264 E CA 0.089 56.483 56.400 -0.010 0.000 1.142 264 E CB -0.707 28.988 29.700 -0.009 0.000 1.218 264 E HN 0.318 nan 8.360 nan 0.000 0.448 265 K N 0.211 120.605 120.400 -0.009 0.000 2.237 265 K HA 0.394 4.716 4.320 0.002 0.000 0.270 265 K C 0.595 177.196 176.600 0.002 0.000 1.015 265 K CA -0.458 55.826 56.287 -0.005 0.000 0.949 265 K CB 0.843 33.339 32.500 -0.007 0.000 0.976 265 K HN 0.464 nan 8.250 nan 0.000 0.472 266 I N -0.487 120.088 120.570 0.009 0.000 3.269 266 I HA 0.269 4.440 4.170 0.002 0.000 0.287 266 I C 0.235 176.362 176.117 0.017 0.000 1.152 266 I CA -0.319 60.989 61.300 0.013 0.000 1.263 266 I CB -0.142 37.868 38.000 0.016 0.000 1.439 266 I HN 0.318 nan 8.210 nan 0.000 0.637 267 V N 2.516 122.440 119.914 0.017 0.000 2.630 267 V HA 0.653 4.774 4.120 0.002 0.000 0.305 267 V C 0.089 176.197 176.094 0.023 0.000 1.046 267 V CA -0.969 61.341 62.300 0.017 0.000 0.934 267 V CB 1.683 33.513 31.823 0.012 0.000 1.003 267 V HN 0.641 nan 8.190 nan 0.000 0.451 268 V N 5.321 125.250 119.914 0.025 0.000 2.372 268 V HA 0.524 4.646 4.120 0.002 0.000 0.261 268 V C 1.146 177.254 176.094 0.023 0.000 1.055 268 V CA 0.148 62.465 62.300 0.029 0.000 0.930 268 V CB 0.202 32.045 31.823 0.034 0.000 1.031 268 V HN 1.206 nan 8.190 nan 0.000 0.479 269 G N 3.247 112.060 108.800 0.022 0.000 2.516 269 G HA2 0.456 4.418 3.960 0.002 0.000 0.276 269 G HA3 0.456 4.418 3.960 0.002 0.000 0.276 269 G C 0.986 175.896 174.900 0.015 0.000 1.390 269 G CA 0.543 45.653 45.100 0.017 0.000 1.050 269 G HN 0.966 nan 8.290 nan 0.000 0.519 270 E N -0.930 119.278 120.200 0.013 0.000 3.022 270 E HA -0.357 3.994 4.350 0.002 0.000 0.210 270 E C 0.966 177.573 176.600 0.012 0.000 0.881 270 E CA 2.507 58.914 56.400 0.012 0.000 1.524 270 E CB -1.212 28.495 29.700 0.011 0.000 1.544 270 E HN 0.756 nan 8.360 nan 0.000 0.432 271 E N -1.141 119.067 120.200 0.013 0.000 2.952 271 E HA 0.234 4.586 4.350 0.002 0.000 0.347 271 E C 0.502 177.109 176.600 0.013 0.000 1.103 271 E CA 0.485 56.893 56.400 0.013 0.000 0.910 271 E CB 0.407 30.114 29.700 0.012 0.000 1.428 271 E HN 0.580 nan 8.360 nan 0.000 0.389 272 E N 1.325 121.534 120.200 0.015 0.000 2.265 272 E HA -0.170 4.181 4.350 0.002 0.000 0.196 272 E C 1.519 178.128 176.600 0.015 0.000 0.996 272 E CA 0.969 57.378 56.400 0.015 0.000 0.832 272 E CB 0.308 30.021 29.700 0.021 0.000 0.756 272 E HN 0.270 nan 8.360 nan 0.000 0.491 273 R N -0.086 120.425 120.500 0.017 0.000 2.120 273 R HA -0.146 4.196 4.340 0.002 0.000 0.234 273 R C 2.396 178.706 176.300 0.015 0.000 1.123 273 R CA 1.525 57.635 56.100 0.017 0.000 0.975 273 R CB -0.331 29.980 30.300 0.017 0.000 0.866 273 R HN 0.350 nan 8.270 nan 0.000 0.446 274 M N 0.822 120.430 119.600 0.014 0.000 2.132 274 M HA -0.155 4.327 4.480 0.002 0.000 0.263 274 M C 2.223 178.531 176.300 0.013 0.000 1.065 274 M CA 1.613 56.921 55.300 0.013 0.000 1.122 274 M CB 0.008 32.615 32.600 0.011 0.000 1.365 274 M HN 0.065 nan 8.290 nan 0.000 0.411 275 E N 0.499 120.705 120.200 0.011 0.000 2.012 275 E HA -0.230 4.121 4.350 0.002 0.000 0.197 275 E C 1.960 178.563 176.600 0.007 0.000 1.007 275 E CA 1.922 58.326 56.400 0.008 0.000 0.816 275 E CB -0.340 29.361 29.700 0.003 0.000 0.762 275 E HN 0.596 nan 8.360 nan 0.000 0.451 276 L N 0.609 121.834 121.223 0.004 0.000 1.997 276 L HA -0.269 4.072 4.340 0.002 0.000 0.216 276 L C 2.603 179.482 176.870 0.015 0.000 1.074 276 L CA 1.955 56.797 54.840 0.003 0.000 0.763 276 L CB -0.571 41.493 42.059 0.008 0.000 0.890 276 L HN 0.222 nan 8.230 nan 0.000 0.434 277 E N -0.589 119.623 120.200 0.021 0.000 2.118 277 E HA -0.245 4.106 4.350 0.002 0.000 0.195 277 E C 2.346 178.965 176.600 0.032 0.000 0.992 277 E CA 1.054 57.470 56.400 0.028 0.000 0.804 277 E CB -0.091 29.623 29.700 0.023 0.000 0.741 277 E HN 0.286 nan 8.360 nan 0.000 0.458 278 R N 0.526 121.043 120.500 0.028 0.000 2.090 278 R HA -0.042 4.299 4.340 0.002 0.000 0.228 278 R C 2.351 178.681 176.300 0.051 0.000 1.110 278 R CA 0.945 57.065 56.100 0.033 0.000 0.973 278 R CB 0.038 30.354 30.300 0.026 0.000 0.869 278 R HN 0.019 nan 8.270 nan 0.000 0.440 279 R N 0.262 120.789 120.500 0.045 0.000 2.075 279 R HA -0.114 4.227 4.340 0.002 0.000 0.232 279 R C 1.398 177.764 176.300 0.110 0.000 1.126 279 R CA 1.845 57.981 56.100 0.061 0.000 0.963 279 R CB -0.032 30.270 30.300 0.003 0.000 0.858 279 R HN 0.223 nan 8.270 nan 0.000 0.435 280 D N 0.245 120.694 120.400 0.081 0.000 2.097 280 D HA -0.169 4.473 4.640 0.002 0.000 0.195 280 D C 1.694 178.099 176.300 0.174 0.000 0.989 280 D CA 1.159 55.234 54.000 0.125 0.000 0.827 280 D CB -0.107 40.740 40.800 0.078 0.000 0.966 280 D HN 0.167 nan 8.370 nan 0.000 0.456 281 K N 0.603 121.066 120.400 0.106 0.000 2.009 281 K HA -0.112 4.210 4.320 0.002 0.000 0.210 281 K C 2.206 178.855 176.600 0.081 0.000 1.049 281 K CA 1.480 57.814 56.287 0.078 0.000 0.929 281 K CB 0.083 32.608 32.500 0.043 0.000 0.714 281 K HN -0.055 nan 8.250 nan 0.000 0.440 282 S N 0.380 116.137 115.700 0.095 0.000 2.382 282 S HA -0.155 4.316 4.470 0.002 0.000 0.228 282 S C 1.580 176.240 174.600 0.100 0.000 1.027 282 S CA 1.279 59.517 58.200 0.062 0.000 0.991 282 S CB -0.423 62.831 63.200 0.091 0.000 0.823 282 S HN 0.367 nan 8.310 nan 0.000 0.469 283 F N 2.634 122.671 119.950 0.144 0.000 2.075 283 F HA -0.086 4.442 4.527 0.002 0.000 0.297 283 F C 2.420 178.347 175.800 0.212 0.000 1.113 283 F CA 1.376 59.564 58.000 0.314 0.000 1.218 283 F CB -0.172 38.968 39.000 0.232 0.000 0.984 283 F HN -0.028 nan 8.300 nan 0.000 0.472 284 R N -0.183 120.488 120.500 0.285 0.000 2.105 284 R HA -0.168 4.173 4.340 0.002 0.000 0.239 284 R C 2.486 178.772 176.300 -0.022 0.000 1.135 284 R CA 1.574 57.751 56.100 0.129 0.000 0.967 284 R CB -0.422 29.925 30.300 0.078 0.000 0.861 284 R HN 0.306 nan 8.270 nan 0.000 0.442 285 R N 0.920 121.380 120.500 -0.067 0.000 2.062 285 R HA -0.066 4.276 4.340 0.002 0.000 0.231 285 R C 1.854 178.005 176.300 -0.249 0.000 1.136 285 R CA 1.271 57.282 56.100 -0.148 0.000 0.948 285 R CB 0.103 30.329 30.300 -0.124 0.000 0.845 285 R HN 0.026 nan 8.270 nan 0.000 0.430 286 K N -0.023 120.149 120.400 -0.380 0.000 2.365 286 K HA 0.004 4.325 4.320 0.002 0.000 0.199 286 K C 1.829 178.215 176.600 -0.357 0.000 1.045 286 K CA 0.743 56.697 56.287 -0.556 0.000 0.962 286 K CB 0.191 31.897 32.500 -1.324 0.000 0.759 286 K HN 0.107 nan 8.250 nan 0.000 0.469 287 S N 1.130 116.670 115.700 -0.265 0.000 2.447 287 S HA -0.040 4.431 4.470 0.002 0.000 0.233 287 S C 1.860 176.379 174.600 -0.135 0.000 1.006 287 S CA 1.001 59.119 58.200 -0.137 0.000 0.957 287 S CB -0.030 63.133 63.200 -0.063 0.000 0.773 287 S HN 0.485 nan 8.310 nan 0.000 0.507 288 I N -3.433 116.994 120.570 -0.239 0.000 4.916 288 I HA 0.363 4.535 4.170 0.002 0.000 0.335 288 I C 1.567 177.502 176.117 -0.303 0.000 1.274 288 I CA -0.034 61.069 61.300 -0.328 0.000 1.365 288 I CB -0.018 37.610 38.000 -0.620 0.000 1.395 288 I HN -0.074 nan 8.210 nan 0.000 0.485 289 E N 2.303 122.350 120.200 -0.255 0.000 2.077 289 E HA -0.179 4.172 4.350 0.002 0.000 0.193 289 E C 1.151 177.648 176.600 -0.172 0.000 0.989 289 E CA 1.828 58.095 56.400 -0.221 0.000 0.800 289 E CB 0.074 29.659 29.700 -0.191 0.000 0.746 289 E HN 0.552 nan 8.360 nan 0.000 0.452 290 D N 0.703 121.021 120.400 -0.137 0.000 2.183 290 D HA -0.119 4.523 4.640 0.002 0.000 0.203 290 D C 1.400 177.661 176.300 -0.064 0.000 0.969 290 D CA 0.719 54.668 54.000 -0.085 0.000 0.842 290 D CB -0.096 40.668 40.800 -0.060 0.000 0.957 290 D HN 0.141 nan 8.370 nan 0.000 0.484 291 D N 0.872 121.220 120.400 -0.087 0.000 2.117 291 D HA -0.065 4.577 4.640 0.002 0.000 0.198 291 D C 2.312 178.529 176.300 -0.138 0.000 0.982 291 D CA 0.396 54.365 54.000 -0.050 0.000 0.828 291 D CB -0.153 40.613 40.800 -0.056 0.000 0.967 291 D HN 0.227 nan 8.370 nan 0.000 0.464 292 L N 0.562 121.577 121.223 -0.347 0.000 2.376 292 L HA -0.101 4.240 4.340 0.002 0.000 0.219 292 L C 1.206 177.957 176.870 -0.198 0.000 1.133 292 L CA 0.803 55.337 54.840 -0.510 0.000 0.816 292 L CB 0.085 41.816 42.059 -0.546 0.000 0.933 292 L HN -0.133 nan 8.230 nan 0.000 0.449 293 D N -1.343 118.994 120.400 -0.105 0.000 2.423 293 D HA 0.132 4.773 4.640 0.002 0.000 0.208 293 D C 1.799 178.107 176.300 0.012 0.000 1.068 293 D CA 0.547 54.521 54.000 -0.043 0.000 0.860 293 D CB 0.847 41.611 40.800 -0.061 0.000 0.992 293 D HN 0.232 nan 8.370 nan 0.000 0.504 294 L N -0.739 120.505 121.223 0.035 0.000 2.688 294 L HA 0.192 4.534 4.340 0.002 0.000 0.216 294 L C 2.026 178.961 176.870 0.109 0.000 1.036 294 L CA -0.072 54.803 54.840 0.058 0.000 0.906 294 L CB 0.190 42.267 42.059 0.030 0.000 1.501 294 L HN -0.246 nan 8.230 nan 0.000 0.489 295 Q N 0.044 119.935 119.800 0.151 0.000 2.137 295 Q HA -0.030 4.312 4.340 0.002 0.000 0.198 295 Q C 2.145 178.356 176.000 0.351 0.000 0.960 295 Q CA 1.530 57.459 55.803 0.209 0.000 0.847 295 Q CB 0.093 28.961 28.738 0.217 0.000 0.915 295 Q HN 0.397 nan 8.270 nan 0.000 0.448 296 F N 0.757 120.805 119.950 0.163 0.000 2.134 296 F HA -0.156 4.372 4.527 0.002 0.000 0.299 296 F C -0.656 175.321 175.800 0.294 0.000 1.097 296 F CA 0.786 58.971 58.000 0.308 0.000 1.264 296 F CB -0.693 38.408 39.000 0.168 0.000 1.001 296 F HN 0.175 nan 8.300 nan 0.000 0.479 297 P HA -0.115 nan 4.420 nan 0.000 0.217 297 P C 1.571 178.946 177.300 0.124 0.000 1.154 297 P CA 2.013 65.225 63.100 0.187 0.000 0.841 297 P CB -0.294 31.481 31.700 0.125 0.000 0.788 298 R N -0.802 119.761 120.500 0.104 0.000 2.316 298 R HA -0.004 4.337 4.340 0.002 0.000 0.232 298 R C 1.887 178.173 176.300 -0.023 0.000 1.137 298 R CA 2.059 58.183 56.100 0.039 0.000 1.012 298 R CB -1.813 28.511 30.300 0.041 0.000 0.859 298 R HN 0.302 nan 8.270 nan 0.000 0.474 299 M N -3.234 116.340 119.600 -0.043 0.000 2.583 299 M HA 0.373 4.854 4.480 0.002 0.000 0.217 299 M C 1.013 177.069 176.300 -0.408 0.000 1.655 299 M CA 0.493 55.626 55.300 -0.280 0.000 1.114 299 M CB 0.935 33.282 32.600 -0.421 0.000 1.384 299 M HN 0.236 nan 8.290 nan 0.000 0.562 300 F N 0.012 119.896 119.950 -0.111 0.000 2.530 300 F HA 0.407 4.935 4.527 0.002 0.000 0.292 300 F C 1.624 177.409 175.800 -0.026 0.000 1.109 300 F CA 0.996 58.943 58.000 -0.089 0.000 1.450 300 F CB 0.338 39.288 39.000 -0.083 0.000 1.114 300 F HN 0.382 nan 8.300 nan 0.000 0.560 301 G N -0.408 108.488 108.800 0.161 0.000 1.732 301 G HA2 -0.037 3.924 3.960 0.002 0.000 0.054 301 G HA3 -0.037 3.924 3.960 0.002 0.000 0.054 301 G C 0.307 175.263 174.900 0.094 0.000 0.951 301 G CA 0.365 45.523 45.100 0.097 0.000 1.146 301 G HN 0.063 nan 8.290 nan 0.000 0.353 302 E N -2.143 118.110 120.200 0.087 0.000 2.447 302 E HA 0.175 4.526 4.350 0.002 0.000 0.244 302 E C 1.498 178.128 176.600 0.051 0.000 1.098 302 E CA 1.202 57.641 56.400 0.066 0.000 1.724 302 E CB -0.007 29.719 29.700 0.044 0.000 3.247 302 E HN 0.237 nan 8.360 nan 0.000 1.055 303 E N 0.314 120.540 120.200 0.044 0.000 2.166 303 E HA 0.096 4.447 4.350 0.002 0.000 0.192 303 E C 1.860 178.472 176.600 0.019 0.000 0.967 303 E CA 1.021 57.435 56.400 0.025 0.000 0.840 303 E CB -0.024 29.687 29.700 0.019 0.000 0.795 303 E HN 0.113 nan 8.360 nan 0.000 0.470 304 V N 0.006 119.945 119.914 0.042 0.000 2.287 304 V HA -0.251 3.871 4.120 0.002 0.000 0.248 304 V C 2.239 178.320 176.094 -0.023 0.000 1.053 304 V CA 2.577 64.897 62.300 0.033 0.000 1.027 304 V CB -0.602 31.294 31.823 0.121 0.000 0.646 304 V HN 0.392 nan 8.190 nan 0.000 0.447 305 S N -0.498 115.227 115.700 0.043 0.000 2.353 305 S HA -0.214 4.258 4.470 0.002 0.000 0.222 305 S C 2.187 176.799 174.600 0.021 0.000 1.035 305 S CA 2.302 60.542 58.200 0.066 0.000 1.025 305 S CB -0.532 62.760 63.200 0.153 0.000 0.902 305 S HN 0.778 nan 8.310 nan 0.000 0.440 306 S N 0.924 116.633 115.700 0.016 0.000 2.370 306 S HA -0.126 4.345 4.470 0.002 0.000 0.226 306 S C 2.398 176.979 174.600 -0.032 0.000 1.033 306 S CA 1.628 59.826 58.200 -0.004 0.000 1.011 306 S CB -0.810 62.387 63.200 -0.005 0.000 0.852 306 S HN 0.745 nan 8.310 nan 0.000 0.457 307 R N 0.271 120.740 120.500 -0.050 0.000 2.189 307 R HA 0.185 4.527 4.340 0.002 0.000 0.223 307 R C 2.146 178.370 176.300 -0.126 0.000 1.092 307 R CA 1.421 57.476 56.100 -0.075 0.000 0.989 307 R CB -1.263 28.994 30.300 -0.071 0.000 0.876 307 R HN 0.380 nan 8.270 nan 0.000 0.457 308 V N -0.171 119.633 119.914 -0.182 0.000 3.048 308 V HA 0.012 4.134 4.120 0.002 0.000 0.241 308 V C 2.458 178.428 176.094 -0.207 0.000 1.129 308 V CA 1.155 63.263 62.300 -0.320 0.000 1.128 308 V CB 0.962 32.318 31.823 -0.779 0.000 0.849 308 V HN 0.462 nan 8.190 nan 0.000 0.475 309 V N -1.017 118.835 119.914 -0.102 0.000 2.809 309 V HA -0.191 3.930 4.120 0.002 0.000 0.256 309 V C 2.304 178.327 176.094 -0.117 0.000 1.080 309 V CA 2.403 64.625 62.300 -0.129 0.000 1.102 309 V CB -1.038 30.719 31.823 -0.111 0.000 0.705 309 V HN 0.776 nan 8.190 nan 0.000 0.475 310 H N 1.007 119.998 119.070 -0.132 0.000 2.372 310 H HA 0.069 4.627 4.556 0.003 0.000 0.301 310 H C 2.219 177.477 175.328 -0.116 0.000 1.065 310 H CA 1.727 57.707 56.048 -0.113 0.000 1.364 310 H CB 0.090 29.798 29.762 -0.089 0.000 1.406 310 H HN 0.512 nan 8.280 nan 0.000 0.521 311 A N 2.036 124.791 122.820 -0.108 0.000 1.972 311 A HA -0.105 4.216 4.320 0.002 0.000 0.219 311 A C 2.523 179.991 177.584 -0.192 0.000 1.169 311 A CA 1.291 53.239 52.037 -0.148 0.000 0.635 311 A CB -0.503 18.441 19.000 -0.094 0.000 0.810 311 A HN 0.405 nan 8.150 nan 0.000 0.446 312 I N 0.034 120.493 120.570 -0.184 0.000 2.072 312 I HA -0.250 3.921 4.170 0.002 0.000 0.235 312 I C 2.231 178.267 176.117 -0.136 0.000 1.058 312 I CA 1.719 62.935 61.300 -0.140 0.000 1.320 312 I CB -1.545 36.325 38.000 -0.216 0.000 1.047 312 I HN 0.341 nan 8.210 nan 0.000 0.397 313 K N 0.970 121.230 120.400 -0.233 0.000 2.107 313 K HA -0.265 4.056 4.320 0.002 0.000 0.211 313 K C 2.286 178.771 176.600 -0.191 0.000 1.049 313 K CA 2.500 58.660 56.287 -0.213 0.000 0.927 313 K CB -0.596 31.761 32.500 -0.238 0.000 0.714 313 K HN 0.562 nan 8.250 nan 0.000 0.452 314 E N 1.218 121.233 120.200 -0.309 0.000 2.058 314 E HA -0.150 4.201 4.350 0.002 0.000 0.194 314 E C 2.047 178.513 176.600 -0.223 0.000 0.997 314 E CA 1.520 57.749 56.400 -0.284 0.000 0.801 314 E CB -0.770 28.714 29.700 -0.360 0.000 0.746 314 E HN 0.475 nan 8.360 nan 0.000 0.450 315 A N -0.809 121.875 122.820 -0.226 0.000 1.930 315 A HA 0.175 4.497 4.320 0.002 0.000 0.217 315 A C 2.049 179.283 177.584 -0.584 0.000 1.175 315 A CA 1.367 53.203 52.037 -0.335 0.000 0.627 315 A CB -0.422 18.415 19.000 -0.273 0.000 0.815 315 A HN 0.458 nan 8.150 nan 0.000 0.443 316 F N -0.202 119.443 119.950 -0.509 0.000 2.780 316 F HA 0.269 4.798 4.527 0.002 0.000 0.299 316 F C 1.802 177.461 175.800 -0.236 0.000 1.146 316 F CA 0.647 58.380 58.000 -0.446 0.000 1.428 316 F CB -0.096 38.763 39.000 -0.234 0.000 1.115 316 F HN 0.358 nan 8.300 nan 0.000 0.583 317 G N 1.382 110.125 108.800 -0.094 0.000 2.295 317 G HA2 -0.181 3.781 3.960 0.002 0.000 0.287 317 G HA3 -0.181 3.781 3.960 0.002 0.000 0.287 317 G C 0.030 174.921 174.900 -0.015 0.000 1.055 317 G CA 0.313 45.379 45.100 -0.057 0.000 0.922 317 G HN 0.531 nan 8.290 nan 0.000 0.503 318 V N 0.000 119.897 119.914 -0.029 0.000 2.409 318 V HA 0.000 4.121 4.120 0.002 0.000 0.244 318 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 318 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 318 V HN 0.000 nan 8.190 nan 0.000 0.556