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 1zoa_1_B DATA FIRST_RESID 2 DATA SEQUENCE IKEMPQPKTF GELKNLPLLN TDKPVQALMK IADELGEIFK FEAPGRVTRY DATA SEQUENCE LSSQRLIKEA CDESRFDKNL SQALKFVRDF AGDGLFTSWT HEKNWKKAHN DATA SEQUENCE ILLPSFSQQA MKGYHAMMVD IAVQLVQKWE RLNADEHIEV PEDMTRLTLD DATA SEQUENCE TIGLCGFNYR FNSFYRDQPH PFITSMVRAL DEAMNKLQRA NPDDPAYDEN DATA SEQUENCE KRQFQEDIKV MNDLVDKIIA DRKASGEQSD DLLTHMLNGK DPETGEPLDD DATA SEQUENCE ENIRYQIITF LIAGHETTSG LLSFALYFLV KNPHVLQKAA EEAARVLVDP DATA SEQUENCE VPSYKQVKQL KYVGMVLNEA LRLWPTVPAF SLYAKEDTVL GGEYPLEKGD DATA SEQUENCE ELMVLIPQLH RDKTIWGDDV EEFRPERFEN PSAIPQHAFK PFGNGQRACI DATA SEQUENCE GQQFALHEAT LVLGMMLKHF DFEDHTNYEL DIKETLTLKP EGFVVKAKSK DATA SEQUENCE KIPLGGI 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.057 176.117 -0.100 0.000 1.063 2 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 2 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 3 K N 3.076 123.382 120.400 -0.156 0.000 2.371 3 K HA 0.549 4.867 4.320 -0.003 0.000 0.251 3 K C -1.005 175.633 176.600 0.064 0.000 0.934 3 K CA -0.676 55.545 56.287 -0.110 0.000 0.798 3 K CB 2.055 34.384 32.500 -0.285 0.000 1.204 3 K HN 0.681 nan 8.250 nan 0.000 0.427 4 E N 4.104 124.365 120.200 0.102 0.000 2.289 4 E HA 0.068 4.416 4.350 -0.003 0.000 0.278 4 E C -0.793 175.941 176.600 0.223 0.000 1.032 4 E CA -0.324 56.162 56.400 0.144 0.000 0.854 4 E CB 0.905 30.657 29.700 0.086 0.000 1.046 4 E HN 0.496 nan 8.360 nan 0.000 0.409 5 M N 6.390 126.122 119.600 0.220 0.000 2.216 5 M HA 0.304 4.782 4.480 -0.003 0.000 0.356 5 M C -2.133 174.239 176.300 0.119 0.000 1.205 5 M CA -1.770 53.629 55.300 0.165 0.000 1.122 5 M CB 0.961 33.593 32.600 0.054 0.000 1.571 5 M HN 0.367 nan 8.290 nan 0.000 0.464 6 P HA 0.089 nan 4.420 nan 0.000 0.272 6 P C -1.859 175.522 177.300 0.136 0.000 1.240 6 P CA -0.180 62.983 63.100 0.105 0.000 0.791 6 P CB 0.603 32.360 31.700 0.095 0.000 0.978 7 Q N 0.734 120.584 119.800 0.084 0.000 2.320 7 Q HA 0.393 4.731 4.340 -0.003 0.000 0.272 7 Q C -2.711 173.283 176.000 -0.010 0.000 1.023 7 Q CA -1.830 54.028 55.803 0.091 0.000 0.855 7 Q CB 2.376 31.155 28.738 0.068 0.000 1.367 7 Q HN 0.253 nan 8.270 nan 0.000 0.406 8 P HA 0.051 nan 4.420 nan 0.000 0.274 8 P C -1.135 176.115 177.300 -0.083 0.000 1.260 8 P CA -0.263 62.768 63.100 -0.115 0.000 0.793 8 P CB 0.444 32.054 31.700 -0.149 0.000 1.048 9 K N -0.321 120.027 120.400 -0.086 0.000 2.485 9 K HA 0.183 4.502 4.320 -0.003 0.000 0.277 9 K C 0.149 176.672 176.600 -0.128 0.000 0.990 9 K CA -0.148 56.058 56.287 -0.135 0.000 0.994 9 K CB -0.524 31.861 32.500 -0.192 0.000 0.906 9 K HN 0.525 nan 8.250 nan 0.000 0.488 10 T N -0.670 113.770 114.554 -0.191 0.000 2.952 10 T HA 0.495 4.843 4.350 -0.003 0.000 0.286 10 T C -0.323 174.195 174.700 -0.304 0.000 1.024 10 T CA -0.883 61.161 62.100 -0.093 0.000 1.029 10 T CB 0.489 69.325 68.868 -0.052 0.000 1.094 10 T HN 0.477 nan 8.240 nan 0.000 0.515 11 F N 1.053 120.969 119.950 -0.058 0.000 2.597 11 F HA 0.574 5.099 4.527 -0.003 0.000 0.336 11 F C 1.509 177.292 175.800 -0.028 0.000 1.432 11 F CA -0.287 57.691 58.000 -0.037 0.000 1.120 11 F CB 0.147 39.128 39.000 -0.031 0.000 1.253 11 F HN 1.247 nan 8.300 nan 0.000 0.546 12 G N 0.691 109.531 108.800 0.065 0.000 2.611 12 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.301 12 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.301 12 G C 1.248 176.182 174.900 0.056 0.000 1.233 12 G CA 0.477 45.605 45.100 0.047 0.000 0.993 12 G HN 0.290 nan 8.290 nan 0.000 0.553 13 E N 0.501 120.732 120.200 0.050 0.000 2.333 13 E HA 0.002 4.351 4.350 -0.003 0.000 0.198 13 E C 2.671 179.298 176.600 0.046 0.000 1.007 13 E CA 0.911 57.336 56.400 0.041 0.000 0.845 13 E CB -0.129 29.591 29.700 0.034 0.000 0.766 13 E HN 0.530 nan 8.360 nan 0.000 0.507 14 L N 0.133 121.396 121.223 0.067 0.000 2.554 14 L HA -0.033 4.305 4.340 -0.003 0.000 0.226 14 L C 1.007 177.903 176.870 0.044 0.000 1.137 14 L CA 0.216 55.086 54.840 0.049 0.000 0.863 14 L CB -0.230 41.849 42.059 0.034 0.000 0.985 14 L HN 0.034 nan 8.230 nan 0.000 0.451 15 K N 0.012 120.451 120.400 0.065 0.000 1.779 15 K HA -0.364 3.955 4.320 -0.003 0.000 0.128 15 K C 0.609 177.229 176.600 0.034 0.000 1.288 15 K CA 2.164 58.468 56.287 0.028 0.000 0.398 15 K CB -0.941 31.548 32.500 -0.019 0.000 0.609 15 K HN 0.231 nan 8.250 nan 0.000 0.874 16 N N 0.818 119.411 118.700 -0.179 0.000 2.336 16 N HA 0.075 4.813 4.740 -0.003 0.000 0.189 16 N C 1.266 176.586 175.510 -0.317 0.000 1.113 16 N CA 0.093 52.919 53.050 -0.373 0.000 0.858 16 N CB 0.109 37.897 38.487 -1.166 0.000 0.970 16 N HN 0.240 nan 8.380 nan 0.000 0.471 17 L N 1.987 123.130 121.223 -0.134 0.000 2.051 17 L HA -0.114 4.224 4.340 -0.003 0.000 0.214 17 L C -1.032 175.792 176.870 -0.077 0.000 1.076 17 L CA 2.077 56.927 54.840 0.017 0.000 0.758 17 L CB -0.909 41.160 42.059 0.016 0.000 0.890 17 L HN 0.065 nan 8.230 nan 0.000 0.433 18 P HA -0.127 nan 4.420 nan 0.000 0.225 18 P C 1.859 178.942 177.300 -0.363 0.000 1.148 18 P CA 1.078 63.836 63.100 -0.571 0.000 0.779 18 P CB -0.048 30.807 31.700 -1.408 0.000 0.780 19 L N -1.671 119.464 121.223 -0.147 0.000 2.362 19 L HA -0.096 4.242 4.340 -0.003 0.000 0.219 19 L C 1.843 178.778 176.870 0.108 0.000 1.134 19 L CA 0.932 55.821 54.840 0.081 0.000 0.807 19 L CB -0.625 41.596 42.059 0.269 0.000 0.927 19 L HN 0.038 nan 8.230 nan 0.000 0.447 20 L N -0.864 120.431 121.223 0.120 0.000 2.591 20 L HA 0.005 4.343 4.340 -0.003 0.000 0.228 20 L C 1.018 177.892 176.870 0.008 0.000 1.133 20 L CA 0.130 55.008 54.840 0.062 0.000 0.880 20 L CB -0.434 41.674 42.059 0.082 0.000 1.033 20 L HN 0.273 nan 8.230 nan 0.000 0.450 21 N N 0.833 119.518 118.700 -0.024 0.000 3.050 21 N HA 0.032 4.770 4.740 -0.003 0.000 0.289 21 N C -0.355 175.142 175.510 -0.021 0.000 1.209 21 N CA 0.002 53.031 53.050 -0.034 0.000 1.154 21 N CB 0.245 38.691 38.487 -0.067 0.000 1.444 21 N HN -0.002 nan 8.380 nan 0.000 0.529 22 T N -0.137 114.410 114.554 -0.012 0.000 2.830 22 T HA 0.046 4.395 4.350 -0.003 0.000 0.322 22 T C -0.115 174.578 174.700 -0.012 0.000 1.501 22 T CA -0.746 61.348 62.100 -0.010 0.000 1.036 22 T CB 1.063 69.928 68.868 -0.005 0.000 1.379 22 T HN 0.386 nan 8.240 nan 0.000 0.493 23 D N 1.723 122.114 120.400 -0.014 0.000 2.340 23 D HA 0.102 4.740 4.640 -0.003 0.000 0.220 23 D C 0.324 176.612 176.300 -0.019 0.000 1.039 23 D CA 0.254 54.244 54.000 -0.017 0.000 0.866 23 D CB 0.181 40.969 40.800 -0.020 0.000 0.913 23 D HN 0.509 nan 8.370 nan 0.000 0.523 24 K N 1.131 121.521 120.400 -0.017 0.000 3.084 24 K HA 0.194 4.512 4.320 -0.003 0.000 0.172 24 K C -2.041 174.554 176.600 -0.008 0.000 1.078 24 K CA -1.396 54.881 56.287 -0.016 0.000 0.875 24 K CB 2.201 34.685 32.500 -0.026 0.000 1.064 24 K HN -0.080 nan 8.250 nan 0.000 0.597 25 P HA -0.164 nan 4.420 nan 0.000 0.216 25 P C 1.371 178.653 177.300 -0.029 0.000 1.153 25 P CA 1.006 64.092 63.100 -0.023 0.000 0.848 25 P CB 0.314 31.997 31.700 -0.029 0.000 0.787 26 V N 0.650 120.563 119.914 -0.001 0.000 2.358 26 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 26 V C 2.845 178.969 176.094 0.050 0.000 1.047 26 V CA 1.906 64.219 62.300 0.021 0.000 1.035 26 V CB -1.455 30.407 31.823 0.065 0.000 0.658 26 V HN 0.123 nan 8.190 nan 0.000 0.452 27 Q N -0.228 119.613 119.800 0.068 0.000 2.167 27 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 27 Q C 2.362 178.389 176.000 0.046 0.000 0.970 27 Q CA 1.536 57.398 55.803 0.097 0.000 0.855 27 Q CB -0.364 28.419 28.738 0.074 0.000 0.911 27 Q HN 0.685 nan 8.270 nan 0.000 0.438 28 A N 0.678 123.505 122.820 0.012 0.000 1.898 28 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 28 A C 2.001 179.566 177.584 -0.032 0.000 1.181 28 A CA 0.916 52.950 52.037 -0.005 0.000 0.620 28 A CB -0.491 18.507 19.000 -0.003 0.000 0.819 28 A HN 0.282 nan 8.150 nan 0.000 0.442 29 L N -1.164 120.025 121.223 -0.057 0.000 2.141 29 L HA -0.154 4.184 4.340 -0.003 0.000 0.209 29 L C 2.773 179.634 176.870 -0.014 0.000 1.094 29 L CA 1.145 55.932 54.840 -0.089 0.000 0.763 29 L CB -0.418 41.498 42.059 -0.237 0.000 0.908 29 L HN 0.407 nan 8.230 nan 0.000 0.437 30 M N -0.497 119.109 119.600 0.009 0.000 2.132 30 M HA -0.233 4.245 4.480 -0.003 0.000 0.263 30 M C 2.381 178.684 176.300 0.005 0.000 1.065 30 M CA 1.683 56.999 55.300 0.027 0.000 1.122 30 M CB -0.300 32.330 32.600 0.050 0.000 1.365 30 M HN 0.099 nan 8.290 nan 0.000 0.411 31 K N 1.138 121.534 120.400 -0.006 0.000 2.057 31 K HA -0.139 4.180 4.320 -0.003 0.000 0.207 31 K C 1.658 178.210 176.600 -0.079 0.000 1.049 31 K CA 1.344 57.616 56.287 -0.024 0.000 0.931 31 K CB -0.130 32.360 32.500 -0.015 0.000 0.714 31 K HN 0.280 nan 8.250 nan 0.000 0.440 32 I N 0.924 121.405 120.570 -0.148 0.000 2.226 32 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 32 I C 2.451 178.361 176.117 -0.345 0.000 1.100 32 I CA 1.140 62.242 61.300 -0.330 0.000 1.374 32 I CB -0.333 37.318 38.000 -0.581 0.000 1.057 32 I HN 0.254 nan 8.210 nan 0.000 0.413 33 A N 0.407 123.147 122.820 -0.134 0.000 1.933 33 A HA -0.229 4.090 4.320 -0.003 0.000 0.218 33 A C 1.947 179.542 177.584 0.018 0.000 1.175 33 A CA 1.907 53.990 52.037 0.077 0.000 0.628 33 A CB -0.534 18.591 19.000 0.209 0.000 0.814 33 A HN 0.342 nan 8.150 nan 0.000 0.444 34 D N -0.183 120.211 120.400 -0.011 0.000 2.144 34 D HA -0.136 4.502 4.640 -0.003 0.000 0.199 34 D C 1.900 178.189 176.300 -0.019 0.000 0.984 34 D CA 1.539 55.535 54.000 -0.005 0.000 0.834 34 D CB -0.288 40.508 40.800 -0.006 0.000 0.955 34 D HN 0.679 nan 8.370 nan 0.000 0.465 35 E N -0.133 120.035 120.200 -0.054 0.000 2.076 35 E HA 0.005 4.353 4.350 -0.003 0.000 0.190 35 E C 2.158 178.727 176.600 -0.051 0.000 0.979 35 E CA 0.455 56.820 56.400 -0.058 0.000 0.807 35 E CB 0.152 29.799 29.700 -0.088 0.000 0.761 35 E HN 0.250 nan 8.360 nan 0.000 0.454 36 L N -0.714 120.465 121.223 -0.073 0.000 2.463 36 L HA 0.255 4.594 4.340 -0.003 0.000 0.219 36 L C 1.152 178.055 176.870 0.055 0.000 1.088 36 L CA 0.283 55.108 54.840 -0.025 0.000 0.849 36 L CB 0.059 42.067 42.059 -0.085 0.000 1.012 36 L HN 0.223 nan 8.230 nan 0.000 0.468 37 G N 1.266 110.110 108.800 0.073 0.000 2.447 37 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.220 37 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.220 37 G C 0.470 175.445 174.900 0.126 0.000 1.261 37 G CA 0.035 45.190 45.100 0.091 0.000 1.000 37 G HN 0.349 nan 8.290 nan 0.000 0.515 38 E N -0.535 119.719 120.200 0.089 0.000 2.265 38 E HA 0.069 4.417 4.350 -0.003 0.000 0.196 38 E C 1.157 177.765 176.600 0.014 0.000 0.996 38 E CA 1.428 57.862 56.400 0.057 0.000 0.832 38 E CB 0.557 30.286 29.700 0.048 0.000 0.756 38 E HN 0.971 nan 8.360 nan 0.000 0.491 39 I N 0.071 120.656 120.570 0.025 0.000 2.722 39 I HA 0.396 4.564 4.170 -0.003 0.000 0.292 39 I C -1.783 174.372 176.117 0.063 0.000 1.267 39 I CA -1.262 59.982 61.300 -0.093 0.000 1.036 39 I CB 1.515 39.308 38.000 -0.345 0.000 1.281 39 I HN 0.073 nan 8.210 nan 0.000 0.423 40 F N 4.978 124.913 119.950 -0.026 0.000 2.613 40 F HA 0.601 5.127 4.527 -0.002 0.000 0.310 40 F C -1.281 174.571 175.800 0.087 0.000 1.085 40 F CA -1.004 57.010 58.000 0.023 0.000 0.945 40 F CB 1.153 40.187 39.000 0.056 0.000 1.298 40 F HN 0.350 nan 8.300 nan 0.000 0.455 41 K N 2.004 122.570 120.400 0.276 0.000 2.174 41 K HA 0.544 4.862 4.320 -0.003 0.000 0.275 41 K C -2.125 174.715 176.600 0.400 0.000 1.015 41 K CA -0.477 55.934 56.287 0.207 0.000 0.933 41 K CB 1.051 33.626 32.500 0.125 0.000 1.025 41 K HN 0.754 nan 8.250 nan 0.000 0.463 42 F N 3.351 123.431 119.950 0.217 0.000 2.539 42 F HA 0.312 4.837 4.527 -0.003 0.000 0.328 42 F C -1.013 174.882 175.800 0.159 0.000 1.148 42 F CA -0.445 57.716 58.000 0.268 0.000 0.940 42 F CB 1.476 40.729 39.000 0.421 0.000 1.194 42 F HN 0.578 nan 8.300 nan 0.000 0.438 43 E N 4.131 124.305 120.200 -0.043 0.000 2.207 43 E HA 0.831 5.179 4.350 -0.003 0.000 0.270 43 E C -1.139 175.450 176.600 -0.019 0.000 0.927 43 E CA -1.211 55.203 56.400 0.023 0.000 0.799 43 E CB 2.142 31.841 29.700 -0.003 0.000 1.172 43 E HN 0.651 nan 8.360 nan 0.000 0.404 44 A N 2.555 125.421 122.820 0.076 0.000 2.566 44 A HA 0.633 4.951 4.320 -0.003 0.000 0.292 44 A C -2.710 174.910 177.584 0.059 0.000 1.112 44 A CA -1.770 50.313 52.037 0.077 0.000 0.707 44 A CB 1.123 20.215 19.000 0.154 0.000 1.302 44 A HN 0.350 nan 8.150 nan 0.000 0.409 45 P HA 0.269 nan 4.420 nan 0.000 0.260 45 P C 0.891 178.219 177.300 0.046 0.000 1.185 45 P CA 2.297 65.422 63.100 0.042 0.000 0.763 45 P CB 0.412 32.136 31.700 0.040 0.000 0.776 46 G N 2.300 111.123 108.800 0.039 0.000 2.179 46 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.257 46 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.257 46 G C 0.190 175.114 174.900 0.041 0.000 1.010 46 G CA -0.024 45.097 45.100 0.036 0.000 0.736 46 G HN 0.697 nan 8.290 nan 0.000 0.513 47 R N -1.509 119.022 120.500 0.052 0.000 2.643 47 R HA 0.678 5.016 4.340 -0.003 0.000 0.269 47 R C -1.834 174.514 176.300 0.079 0.000 1.037 47 R CA -0.331 55.805 56.100 0.060 0.000 0.894 47 R CB 2.334 32.677 30.300 0.071 0.000 1.238 47 R HN 0.616 nan 8.270 nan 0.000 0.459 48 V N 1.590 121.546 119.914 0.071 0.000 2.969 48 V HA 0.712 4.831 4.120 -0.003 0.000 0.304 48 V C -1.522 174.604 176.094 0.054 0.000 1.192 48 V CA -0.091 62.261 62.300 0.087 0.000 0.962 48 V CB 2.436 34.297 31.823 0.063 0.000 1.045 48 V HN 0.903 nan 8.190 nan 0.000 0.428 49 T N 5.087 119.679 114.554 0.063 0.000 2.816 49 T HA 0.714 5.063 4.350 -0.003 0.000 0.299 49 T C -1.462 173.176 174.700 -0.103 0.000 1.230 49 T CA -0.651 61.403 62.100 -0.076 0.000 1.007 49 T CB 1.785 70.527 68.868 -0.211 0.000 1.289 49 T HN 0.818 nan 8.240 nan 0.000 0.508 50 R N 1.411 121.753 120.500 -0.263 0.000 2.513 50 R HA 0.513 4.851 4.340 -0.003 0.000 0.301 50 R C -1.531 174.456 176.300 -0.523 0.000 0.968 50 R CA -0.601 55.326 56.100 -0.289 0.000 0.872 50 R CB 1.327 31.488 30.300 -0.230 0.000 1.177 50 R HN 0.502 nan 8.270 nan 0.000 0.444 51 Y N 3.139 123.043 120.300 -0.660 0.000 2.327 51 Y HA 0.326 4.874 4.550 -0.003 0.000 0.336 51 Y C 0.091 175.635 175.900 -0.592 0.000 1.035 51 Y CA -0.394 57.258 58.100 -0.746 0.000 1.165 51 Y CB 0.952 38.657 38.460 -1.259 0.000 1.181 51 Y HN 0.261 nan 8.280 nan 0.000 0.494 52 L N 2.560 123.592 121.223 -0.319 0.000 2.317 52 L HA 0.432 4.770 4.340 -0.003 0.000 0.281 52 L C 0.455 177.230 176.870 -0.159 0.000 1.024 52 L CA -0.260 54.435 54.840 -0.241 0.000 0.810 52 L CB 1.732 43.620 42.059 -0.285 0.000 1.240 52 L HN 0.637 nan 8.230 nan 0.000 0.427 53 S N -0.560 115.091 115.700 -0.082 0.000 2.728 53 S HA 0.077 4.545 4.470 -0.003 0.000 0.257 53 S C 0.281 174.879 174.600 -0.003 0.000 1.060 53 S CA -0.354 57.827 58.200 -0.032 0.000 1.126 53 S CB 0.747 63.968 63.200 0.034 0.000 1.099 53 S HN 0.755 nan 8.310 nan 0.000 0.617 54 S N 0.989 116.686 115.700 -0.005 0.000 2.549 54 S HA 0.427 4.895 4.470 -0.003 0.000 0.297 54 S C 0.676 175.293 174.600 0.028 0.000 1.115 54 S CA -0.574 57.643 58.200 0.029 0.000 1.059 54 S CB 1.610 64.831 63.200 0.034 0.000 1.046 54 S HN 0.088 nan 8.310 nan 0.000 0.506 55 Q N 1.602 121.439 119.800 0.061 0.000 2.170 55 Q HA -0.171 4.167 4.340 -0.003 0.000 0.203 55 Q C 2.043 178.072 176.000 0.048 0.000 0.976 55 Q CA 1.410 57.256 55.803 0.071 0.000 0.858 55 Q CB -0.274 28.508 28.738 0.074 0.000 0.907 55 Q HN 0.902 nan 8.270 nan 0.000 0.433 56 R N -0.117 120.405 120.500 0.037 0.000 2.091 56 R HA -0.125 4.214 4.340 -0.003 0.000 0.238 56 R C 2.318 178.635 176.300 0.030 0.000 1.136 56 R CA 1.449 57.570 56.100 0.036 0.000 0.959 56 R CB -0.131 30.192 30.300 0.038 0.000 0.856 56 R HN 0.322 nan 8.270 nan 0.000 0.437 57 L N -0.261 120.967 121.223 0.009 0.000 2.249 57 L HA 0.025 4.364 4.340 -0.003 0.000 0.207 57 L C 2.306 179.123 176.870 -0.089 0.000 1.090 57 L CA 0.391 55.216 54.840 -0.026 0.000 0.802 57 L CB -0.109 41.923 42.059 -0.045 0.000 0.947 57 L HN 0.187 nan 8.230 nan 0.000 0.453 58 I N 0.821 121.342 120.570 -0.082 0.000 2.394 58 I HA -0.273 3.895 4.170 -0.003 0.000 0.251 58 I C 2.595 178.654 176.117 -0.097 0.000 1.136 58 I CA 1.160 62.386 61.300 -0.123 0.000 1.425 58 I CB -0.189 37.758 38.000 -0.087 0.000 1.079 58 I HN 0.325 nan 8.210 nan 0.000 0.425 59 K N 1.067 121.469 120.400 0.004 0.000 2.147 59 K HA -0.184 4.134 4.320 -0.003 0.000 0.205 59 K C 1.549 178.131 176.600 -0.030 0.000 1.049 59 K CA 1.474 57.800 56.287 0.065 0.000 0.936 59 K CB -0.313 32.301 32.500 0.190 0.000 0.722 59 K HN 0.383 nan 8.250 nan 0.000 0.446 60 E N 0.882 121.066 120.200 -0.026 0.000 2.112 60 E HA -0.058 4.291 4.350 -0.003 0.000 0.190 60 E C 2.179 178.744 176.600 -0.057 0.000 0.979 60 E CA 0.755 57.165 56.400 0.017 0.000 0.814 60 E CB -0.082 29.655 29.700 0.061 0.000 0.762 60 E HN 0.496 nan 8.360 nan 0.000 0.460 61 A N 0.714 123.346 122.820 -0.314 0.000 2.019 61 A HA -0.176 4.143 4.320 -0.003 0.000 0.219 61 A C 2.162 179.562 177.584 -0.307 0.000 1.164 61 A CA 0.932 52.569 52.037 -0.667 0.000 0.644 61 A CB -0.605 18.035 19.000 -0.601 0.000 0.805 61 A HN 0.335 nan 8.150 nan 0.000 0.449 62 C N 0.503 119.651 119.300 -0.253 0.000 2.576 62 C HA 0.086 4.544 4.460 -0.003 0.000 0.267 62 C C 0.818 175.713 174.990 -0.158 0.000 1.364 62 C CA -0.431 58.414 59.018 -0.288 0.000 1.723 62 C CB -1.516 25.751 27.740 -0.788 0.000 1.778 62 C HN 0.541 nan 8.230 nan 0.000 0.572 63 D N 1.420 121.824 120.400 0.007 0.000 2.344 63 D HA 0.019 4.657 4.640 -0.003 0.000 0.253 63 D C 0.995 177.342 176.300 0.079 0.000 1.255 63 D CA 0.283 54.326 54.000 0.072 0.000 0.894 63 D CB 0.372 41.247 40.800 0.125 0.000 1.067 63 D HN 0.462 nan 8.370 nan 0.000 0.492 64 E N 1.307 121.519 120.200 0.020 0.000 2.409 64 E HA -0.138 4.210 4.350 -0.003 0.000 0.198 64 E C 1.727 178.298 176.600 -0.048 0.000 1.024 64 E CA 0.629 57.019 56.400 -0.018 0.000 0.861 64 E CB 0.189 29.871 29.700 -0.030 0.000 0.788 64 E HN 0.528 nan 8.360 nan 0.000 0.521 65 S N 0.372 116.049 115.700 -0.039 0.000 2.461 65 S HA -0.032 4.436 4.470 -0.003 0.000 0.228 65 S C 1.805 176.319 174.600 -0.144 0.000 1.005 65 S CA 0.363 58.522 58.200 -0.068 0.000 0.942 65 S CB 0.125 63.301 63.200 -0.040 0.000 0.776 65 S HN 0.161 nan 8.310 nan 0.000 0.514 66 R N -0.950 119.430 120.500 -0.200 0.000 2.250 66 R HA 0.426 4.765 4.340 -0.003 0.000 0.194 66 R C -0.816 174.960 176.300 -0.874 0.000 0.927 66 R CA 0.222 56.015 56.100 -0.511 0.000 1.052 66 R CB 0.386 30.344 30.300 -0.570 0.000 1.055 66 R HN 0.369 nan 8.270 nan 0.000 0.537 67 F N -0.006 119.839 119.950 -0.175 0.000 2.578 67 F HA 0.325 4.848 4.527 -0.007 0.000 0.311 67 F C -0.417 175.180 175.800 -0.338 0.000 1.094 67 F CA -1.460 56.379 58.000 -0.269 0.000 0.923 67 F CB 1.915 40.798 39.000 -0.194 0.000 1.230 67 F HN -0.241 nan 8.300 nan 0.000 0.450 68 D N 1.231 121.381 120.400 -0.417 0.000 2.374 68 D HA 0.269 4.908 4.640 -0.003 0.000 0.239 68 D C -0.953 175.179 176.300 -0.279 0.000 0.991 68 D CA -0.820 52.938 54.000 -0.403 0.000 0.960 68 D CB 1.749 42.255 40.800 -0.490 0.000 1.284 68 D HN 0.498 nan 8.370 nan 0.000 0.512 69 K N 1.578 121.893 120.400 -0.141 0.000 2.448 69 K HA 0.094 4.412 4.320 -0.003 0.000 0.278 69 K C -0.533 176.165 176.600 0.163 0.000 1.009 69 K CA -0.132 56.116 56.287 -0.064 0.000 0.995 69 K CB 0.294 32.661 32.500 -0.222 0.000 0.917 69 K HN 0.364 nan 8.250 nan 0.000 0.481 70 N N 3.537 122.323 118.700 0.144 0.000 2.384 70 N HA 0.280 5.019 4.740 -0.003 0.000 0.301 70 N C -1.410 173.983 175.510 -0.196 0.000 1.133 70 N CA -0.722 52.455 53.050 0.211 0.000 0.853 70 N CB 0.963 39.624 38.487 0.291 0.000 1.241 70 N HN 0.516 nan 8.380 nan 0.000 0.502 71 L N 2.492 123.397 121.223 -0.531 0.000 2.261 71 L HA 0.325 4.663 4.340 -0.003 0.000 0.289 71 L C 0.619 177.325 176.870 -0.273 0.000 1.059 71 L CA -0.676 53.834 54.840 -0.549 0.000 0.816 71 L CB 0.545 42.075 42.059 -0.882 0.000 1.191 71 L HN 0.672 nan 8.230 nan 0.000 0.431 72 S N 2.189 117.760 115.700 -0.214 0.000 2.598 72 S HA 0.040 4.508 4.470 -0.003 0.000 0.256 72 S C 0.970 175.408 174.600 -0.270 0.000 1.350 72 S CA -0.662 57.422 58.200 -0.193 0.000 0.984 72 S CB 0.897 63.998 63.200 -0.165 0.000 0.930 72 S HN 0.550 nan 8.310 nan 0.000 0.577 73 Q N 0.561 120.175 119.800 -0.310 0.000 2.135 73 Q HA -0.113 4.225 4.340 -0.003 0.000 0.204 73 Q C 2.584 178.119 176.000 -0.776 0.000 0.981 73 Q CA 1.797 57.251 55.803 -0.582 0.000 0.856 73 Q CB -1.273 27.171 28.738 -0.491 0.000 0.902 73 Q HN 0.899 nan 8.270 nan 0.000 0.425 74 A N 0.969 123.561 122.820 -0.381 0.000 1.883 74 A HA -0.152 4.166 4.320 -0.003 0.000 0.217 74 A C 2.228 179.702 177.584 -0.183 0.000 1.186 74 A CA 1.222 53.142 52.037 -0.194 0.000 0.624 74 A CB -0.722 18.235 19.000 -0.071 0.000 0.822 74 A HN 0.327 nan 8.150 nan 0.000 0.444 75 L N -1.085 120.014 121.223 -0.206 0.000 2.156 75 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 75 L C 2.503 179.231 176.870 -0.237 0.000 1.095 75 L CA 1.371 56.097 54.840 -0.191 0.000 0.770 75 L CB -0.435 41.517 42.059 -0.178 0.000 0.914 75 L HN 0.385 nan 8.230 nan 0.000 0.439 76 K N -0.337 119.880 120.400 -0.305 0.000 2.097 76 K HA -0.145 4.173 4.320 -0.003 0.000 0.206 76 K C 1.996 178.556 176.600 -0.068 0.000 1.049 76 K CA 1.293 57.439 56.287 -0.234 0.000 0.933 76 K CB -0.106 32.226 32.500 -0.280 0.000 0.717 76 K HN 0.100 nan 8.250 nan 0.000 0.442 77 F N 0.329 120.234 119.950 -0.075 0.000 2.206 77 F HA -0.102 4.423 4.527 -0.002 0.000 0.298 77 F C 2.232 178.015 175.800 -0.028 0.000 1.090 77 F CA 0.377 58.353 58.000 -0.040 0.000 1.323 77 F CB -0.985 37.974 39.000 -0.069 0.000 1.028 77 F HN -0.253 nan 8.300 nan 0.000 0.492 78 V N 0.241 120.154 119.914 -0.001 0.000 2.515 78 V HA -0.240 3.878 4.120 -0.003 0.000 0.250 78 V C 2.539 178.224 176.094 -0.682 0.000 1.058 78 V CA 1.640 63.675 62.300 -0.441 0.000 1.064 78 V CB -0.699 30.893 31.823 -0.385 0.000 0.675 78 V HN 0.232 nan 8.190 nan 0.000 0.461 79 R N 0.194 120.494 120.500 -0.333 0.000 2.200 79 R HA -0.196 4.143 4.340 -0.003 0.000 0.234 79 R C 1.780 177.957 176.300 -0.205 0.000 1.127 79 R CA 1.528 57.450 56.100 -0.297 0.000 0.989 79 R CB -0.305 29.876 30.300 -0.199 0.000 0.869 79 R HN 0.482 nan 8.270 nan 0.000 0.459 80 D N -0.224 120.151 120.400 -0.042 0.000 2.221 80 D HA -0.181 4.457 4.640 -0.003 0.000 0.204 80 D C 1.230 177.627 176.300 0.161 0.000 0.982 80 D CA 1.397 55.489 54.000 0.153 0.000 0.857 80 D CB 0.000 41.071 40.800 0.452 0.000 0.934 80 D HN 0.518 nan 8.370 nan 0.000 0.475 81 F N -2.310 117.675 119.950 0.057 0.000 2.740 81 F HA 0.553 5.078 4.527 -0.003 0.000 0.304 81 F C 1.707 177.579 175.800 0.119 0.000 1.098 81 F CA -0.259 57.769 58.000 0.047 0.000 1.258 81 F CB -0.136 38.815 39.000 -0.082 0.000 1.061 81 F HN -0.115 nan 8.300 nan 0.000 0.598 82 A N 0.901 123.537 122.820 -0.306 0.000 2.308 82 A HA 0.588 4.906 4.320 -0.003 0.000 0.217 82 A C 1.894 179.234 177.584 -0.406 0.000 1.216 82 A CA 0.506 52.452 52.037 -0.151 0.000 0.864 82 A CB -1.253 17.582 19.000 -0.276 0.000 0.902 82 A HN 0.706 nan 8.150 nan 0.000 0.499 83 G N 1.490 109.846 108.800 -0.740 0.000 2.661 83 G HA2 -0.415 3.543 3.960 -0.003 0.000 0.327 83 G HA3 -0.415 3.543 3.960 -0.003 0.000 0.327 83 G C 0.317 174.846 174.900 -0.619 0.000 1.320 83 G CA 0.761 45.145 45.100 -1.193 0.000 0.997 83 G HN 0.926 nan 8.290 nan 0.000 0.543 84 D N 1.573 121.666 120.400 -0.513 0.000 2.561 84 D HA 0.444 5.082 4.640 -0.003 0.000 0.232 84 D C 1.151 177.480 176.300 0.049 0.000 1.198 84 D CA 0.756 54.694 54.000 -0.102 0.000 0.826 84 D CB -0.539 40.285 40.800 0.039 0.000 0.992 84 D HN 0.785 nan 8.370 nan 0.000 0.490 85 G N 0.054 108.876 108.800 0.037 0.000 2.712 85 G HA2 0.150 4.108 3.960 -0.003 0.000 0.258 85 G HA3 0.150 4.108 3.960 -0.003 0.000 0.258 85 G C 1.079 176.082 174.900 0.172 0.000 1.241 85 G CA -0.648 44.560 45.100 0.180 0.000 0.923 85 G HN 0.262 nan 8.290 nan 0.000 0.548 86 L N -0.976 120.377 121.223 0.218 0.000 2.127 86 L HA -0.081 4.257 4.340 -0.003 0.000 0.211 86 L C 2.483 179.463 176.870 0.183 0.000 1.089 86 L CA 0.966 55.957 54.840 0.251 0.000 0.757 86 L CB -0.292 41.904 42.059 0.228 0.000 0.899 86 L HN 0.510 nan 8.230 nan 0.000 0.434 87 F N 0.451 120.372 119.950 -0.049 0.000 2.293 87 F HA -0.118 4.408 4.527 -0.000 0.000 0.297 87 F C 2.293 177.988 175.800 -0.174 0.000 1.089 87 F CA 1.494 59.423 58.000 -0.118 0.000 1.377 87 F CB 0.032 38.941 39.000 -0.152 0.000 1.051 87 F HN 0.055 nan 8.300 nan 0.000 0.511 88 T N -2.528 112.060 114.554 0.056 0.000 3.174 88 T HA 0.272 4.620 4.350 -0.003 0.000 0.269 88 T C 0.343 174.897 174.700 -0.243 0.000 1.017 88 T CA 0.066 62.087 62.100 -0.133 0.000 0.899 88 T CB -0.719 68.039 68.868 -0.184 0.000 1.077 88 T HN 0.093 nan 8.240 nan 0.000 0.552 89 S N 0.024 115.634 115.700 -0.149 0.000 2.608 89 S HA 0.678 5.147 4.470 -0.003 0.000 0.291 89 S C -0.644 173.793 174.600 -0.272 0.000 1.146 89 S CA -1.149 56.980 58.200 -0.118 0.000 1.043 89 S CB 0.719 64.001 63.200 0.137 0.000 1.037 89 S HN 0.496 nan 8.310 nan 0.000 0.520 90 W N 0.835 122.004 121.300 -0.218 0.000 2.251 90 W HA 0.326 4.983 4.660 -0.004 0.000 0.329 90 W C 1.614 177.873 176.519 -0.433 0.000 1.234 90 W CA -0.450 56.647 57.345 -0.413 0.000 1.228 90 W CB 0.277 29.256 29.460 -0.802 0.000 1.135 90 W HN 0.719 nan 8.180 nan 0.000 0.576 91 T N 0.601 115.021 114.554 -0.222 0.000 2.803 91 T HA -0.280 4.068 4.350 -0.003 0.000 0.269 91 T C 1.291 176.019 174.700 0.046 0.000 1.052 91 T CA 2.094 63.983 62.100 -0.352 0.000 1.136 91 T CB -0.390 68.251 68.868 -0.378 0.000 0.864 91 T HN 0.550 nan 8.240 nan 0.000 0.467 92 H N 0.389 119.567 119.070 0.179 0.000 2.551 92 H HA 0.378 4.932 4.556 -0.004 0.000 0.266 92 H C 0.573 176.011 175.328 0.182 0.000 0.977 92 H CA -0.127 56.018 56.048 0.161 0.000 1.163 92 H CB -0.360 29.454 29.762 0.086 0.000 1.381 92 H HN 0.292 nan 8.280 nan 0.000 0.581 93 E N 1.624 121.895 120.200 0.118 0.000 2.338 93 E HA 0.006 4.355 4.350 -0.003 0.000 0.272 93 E C 0.814 177.554 176.600 0.232 0.000 1.029 93 E CA -0.348 56.172 56.400 0.200 0.000 0.872 93 E CB 1.300 31.110 29.700 0.182 0.000 1.015 93 E HN 0.397 nan 8.360 nan 0.000 0.417 94 K N 3.207 123.720 120.400 0.190 0.000 2.113 94 K HA -0.227 4.091 4.320 -0.003 0.000 0.208 94 K C 1.158 177.844 176.600 0.145 0.000 1.047 94 K CA 1.431 57.812 56.287 0.157 0.000 0.928 94 K CB 0.121 32.694 32.500 0.121 0.000 0.716 94 K HN 0.354 nan 8.250 nan 0.000 0.446 95 N N -0.169 118.622 118.700 0.153 0.000 2.453 95 N HA -0.145 4.593 4.740 -0.003 0.000 0.183 95 N C 1.079 176.662 175.510 0.122 0.000 1.041 95 N CA 0.825 53.954 53.050 0.131 0.000 0.900 95 N CB -0.184 38.392 38.487 0.149 0.000 0.961 95 N HN 0.388 nan 8.380 nan 0.000 0.443 96 W N 2.272 123.620 121.300 0.079 0.000 2.381 96 W HA -0.113 4.544 4.660 -0.005 0.000 0.321 96 W C 2.328 178.909 176.519 0.103 0.000 1.196 96 W CA 1.434 58.819 57.345 0.067 0.000 1.304 96 W CB -0.459 29.008 29.460 0.012 0.000 1.166 96 W HN -0.164 nan 8.180 nan 0.000 0.473 97 K N 1.155 121.420 120.400 -0.226 0.000 2.097 97 K HA -0.207 4.111 4.320 -0.003 0.000 0.206 97 K C 2.126 178.560 176.600 -0.277 0.000 1.049 97 K CA 2.084 58.079 56.287 -0.486 0.000 0.933 97 K CB -0.630 31.861 32.500 -0.014 0.000 0.717 97 K HN 0.171 nan 8.250 nan 0.000 0.442 98 K N -0.470 119.861 120.400 -0.115 0.000 2.009 98 K HA -0.125 4.194 4.320 -0.003 0.000 0.210 98 K C 1.918 178.472 176.600 -0.077 0.000 1.049 98 K CA 1.552 57.806 56.287 -0.055 0.000 0.929 98 K CB -0.342 32.162 32.500 0.006 0.000 0.714 98 K HN 0.185 nan 8.250 nan 0.000 0.440 99 A N 0.214 122.984 122.820 -0.084 0.000 1.930 99 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 99 A C 1.946 179.481 177.584 -0.082 0.000 1.175 99 A CA 1.872 53.888 52.037 -0.036 0.000 0.627 99 A CB -0.894 18.132 19.000 0.044 0.000 0.815 99 A HN 0.645 nan 8.150 nan 0.000 0.443 100 H N 0.727 119.565 119.070 -0.386 0.000 2.290 100 H HA -0.126 4.428 4.556 -0.004 0.000 0.298 100 H C 1.893 177.093 175.328 -0.213 0.000 1.087 100 H CA 2.283 58.083 56.048 -0.412 0.000 1.291 100 H CB -0.140 29.030 29.762 -0.985 0.000 1.369 100 H HN 0.400 nan 8.280 nan 0.000 0.492 101 N N 0.146 118.697 118.700 -0.249 0.000 2.188 101 N HA -0.102 4.636 4.740 -0.003 0.000 0.184 101 N C 2.102 177.532 175.510 -0.133 0.000 1.018 101 N CA 1.396 54.325 53.050 -0.201 0.000 0.858 101 N CB -0.172 38.267 38.487 -0.080 0.000 0.989 101 N HN 0.469 nan 8.380 nan 0.000 0.426 102 I N 0.383 120.904 120.570 -0.082 0.000 2.353 102 I HA -0.144 4.024 4.170 -0.003 0.000 0.248 102 I C 1.614 177.719 176.117 -0.021 0.000 1.119 102 I CA 0.820 62.107 61.300 -0.021 0.000 1.417 102 I CB 0.027 38.030 38.000 0.006 0.000 1.078 102 I HN 0.047 nan 8.210 nan 0.000 0.421 103 L N -0.505 120.687 121.223 -0.051 0.000 2.477 103 L HA 0.013 4.352 4.340 -0.003 0.000 0.220 103 L C 2.293 179.161 176.870 -0.003 0.000 1.106 103 L CA 0.164 54.977 54.840 -0.044 0.000 0.851 103 L CB -0.164 41.923 42.059 0.048 0.000 0.994 103 L HN 0.220 nan 8.230 nan 0.000 0.462 104 L N 0.829 122.010 121.223 -0.070 0.000 2.043 104 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 104 L C -0.251 176.619 176.870 -0.001 0.000 1.075 104 L CA 1.771 56.593 54.840 -0.031 0.000 0.752 104 L CB -1.203 40.723 42.059 -0.222 0.000 0.891 104 L HN 0.234 nan 8.230 nan 0.000 0.432 105 P HA -0.104 nan 4.420 nan 0.000 0.225 105 P C 1.402 178.524 177.300 -0.297 0.000 1.148 105 P CA 1.045 64.056 63.100 -0.147 0.000 0.779 105 P CB 0.104 31.744 31.700 -0.100 0.000 0.780 106 S N -1.918 113.503 115.700 -0.465 0.000 2.607 106 S HA 0.063 4.532 4.470 -0.003 0.000 0.224 106 S C 0.575 174.689 174.600 -0.810 0.000 0.969 106 S CA 0.686 58.463 58.200 -0.704 0.000 0.927 106 S CB -0.673 62.016 63.200 -0.852 0.000 0.772 106 S HN 0.172 nan 8.310 nan 0.000 0.533 107 F N 1.280 121.228 119.950 -0.005 0.000 2.735 107 F HA 0.284 4.810 4.527 -0.003 0.000 0.308 107 F C 1.152 176.983 175.800 0.051 0.000 1.112 107 F CA -0.716 57.348 58.000 0.107 0.000 1.235 107 F CB -0.104 38.963 39.000 0.111 0.000 1.027 107 F HN 0.013 nan 8.300 nan 0.000 0.528 108 S N -0.767 114.956 115.700 0.039 0.000 2.617 108 S HA 0.060 4.528 4.470 -0.003 0.000 0.259 108 S C 1.303 175.902 174.600 -0.002 0.000 1.301 108 S CA -0.360 57.850 58.200 0.016 0.000 0.984 108 S CB 1.004 64.178 63.200 -0.043 0.000 0.954 108 S HN 0.254 nan 8.310 nan 0.000 0.572 109 Q N 0.176 119.977 119.800 0.001 0.000 2.124 109 Q HA -0.120 4.218 4.340 -0.003 0.000 0.202 109 Q C 2.371 178.297 176.000 -0.124 0.000 0.977 109 Q CA 1.970 57.768 55.803 -0.007 0.000 0.850 109 Q CB -0.405 28.347 28.738 0.023 0.000 0.901 109 Q HN 0.885 nan 8.270 nan 0.000 0.429 110 Q N -1.083 118.633 119.800 -0.139 0.000 2.084 110 Q HA -0.166 4.173 4.340 -0.003 0.000 0.202 110 Q C 1.807 177.635 176.000 -0.286 0.000 0.978 110 Q CA 1.370 57.053 55.803 -0.200 0.000 0.844 110 Q CB -0.173 28.477 28.738 -0.147 0.000 0.898 110 Q HN 0.448 nan 8.270 nan 0.000 0.426 111 A N 0.557 123.196 122.820 -0.302 0.000 1.902 111 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 111 A C 2.026 179.172 177.584 -0.730 0.000 1.181 111 A CA 1.419 53.134 52.037 -0.537 0.000 0.623 111 A CB -0.441 18.264 19.000 -0.492 0.000 0.818 111 A HN 0.389 nan 8.150 nan 0.000 0.443 112 M N -0.175 119.222 119.600 -0.339 0.000 2.108 112 M HA -0.141 4.337 4.480 -0.003 0.000 0.261 112 M C 1.904 178.056 176.300 -0.247 0.000 1.066 112 M CA 1.670 56.895 55.300 -0.125 0.000 1.107 112 M CB -1.165 31.470 32.600 0.058 0.000 1.356 112 M HN 0.409 nan 8.290 nan 0.000 0.406 113 K N -0.481 119.619 120.400 -0.500 0.000 2.147 113 K HA -0.070 4.248 4.320 -0.003 0.000 0.205 113 K C 2.035 178.451 176.600 -0.307 0.000 1.049 113 K CA 1.225 57.104 56.287 -0.681 0.000 0.936 113 K CB -0.464 31.574 32.500 -0.771 0.000 0.722 113 K HN 0.479 nan 8.250 nan 0.000 0.446 114 G N -0.204 108.392 108.800 -0.341 0.000 2.448 114 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.218 114 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.218 114 G C 0.902 175.736 174.900 -0.110 0.000 1.135 114 G CA 0.467 45.413 45.100 -0.256 0.000 0.784 114 G HN 0.209 nan 8.290 nan 0.000 0.543 115 Y N -0.621 119.678 120.300 -0.001 0.000 2.517 115 Y HA 0.126 4.673 4.550 -0.004 0.000 0.281 115 Y C 2.318 178.252 175.900 0.057 0.000 1.125 115 Y CA -0.171 57.951 58.100 0.037 0.000 1.283 115 Y CB -0.834 37.654 38.460 0.047 0.000 1.042 115 Y HN 0.403 nan 8.280 nan 0.000 0.547 116 H N 0.382 119.548 119.070 0.161 0.000 2.319 116 H HA -0.210 4.344 4.556 -0.003 0.000 0.297 116 H C 2.279 177.704 175.328 0.161 0.000 1.097 116 H CA 2.093 58.266 56.048 0.208 0.000 1.285 116 H CB -0.090 29.834 29.762 0.269 0.000 1.368 116 H HN 0.223 nan 8.280 nan 0.000 0.495 117 A N 0.184 123.096 122.820 0.153 0.000 1.940 117 A HA -0.191 4.128 4.320 -0.003 0.000 0.219 117 A C 2.477 180.079 177.584 0.029 0.000 1.176 117 A CA 1.898 53.983 52.037 0.081 0.000 0.631 117 A CB -0.636 18.426 19.000 0.104 0.000 0.814 117 A HN 0.557 nan 8.150 nan 0.000 0.446 118 M N -1.348 118.291 119.600 0.065 0.000 2.254 118 M HA -0.036 4.442 4.480 -0.003 0.000 0.265 118 M C 2.287 178.612 176.300 0.042 0.000 1.066 118 M CA 1.206 56.548 55.300 0.070 0.000 1.123 118 M CB -0.333 32.338 32.600 0.117 0.000 1.388 118 M HN 0.407 nan 8.290 nan 0.000 0.425 119 M N -0.635 118.966 119.600 0.001 0.000 2.159 119 M HA -0.167 4.312 4.480 -0.003 0.000 0.263 119 M C 2.118 178.374 176.300 -0.072 0.000 1.063 119 M CA 1.199 56.477 55.300 -0.037 0.000 1.110 119 M CB -0.466 32.083 32.600 -0.085 0.000 1.374 119 M HN 0.115 nan 8.290 nan 0.000 0.411 120 V N 0.609 120.437 119.914 -0.142 0.000 2.407 120 V HA -0.282 3.837 4.120 -0.003 0.000 0.248 120 V C 2.194 178.261 176.094 -0.046 0.000 1.055 120 V CA 1.994 64.228 62.300 -0.110 0.000 1.049 120 V CB -0.782 30.974 31.823 -0.111 0.000 0.662 120 V HN 0.525 nan 8.190 nan 0.000 0.455 121 D N 0.437 120.828 120.400 -0.015 0.000 2.106 121 D HA -0.201 4.438 4.640 -0.003 0.000 0.191 121 D C 2.018 178.325 176.300 0.011 0.000 0.997 121 D CA 1.708 55.714 54.000 0.009 0.000 0.834 121 D CB 0.018 40.840 40.800 0.036 0.000 0.956 121 D HN 0.326 nan 8.370 nan 0.000 0.448 122 I N 1.202 121.797 120.570 0.042 0.000 2.353 122 I HA -0.110 4.059 4.170 -0.003 0.000 0.248 122 I C 2.693 178.806 176.117 -0.006 0.000 1.119 122 I CA 0.698 62.050 61.300 0.086 0.000 1.417 122 I CB -1.620 36.482 38.000 0.170 0.000 1.078 122 I HN -0.028 nan 8.210 nan 0.000 0.421 123 A N 0.778 123.575 122.820 -0.038 0.000 1.930 123 A HA -0.108 4.211 4.320 -0.003 0.000 0.217 123 A C 2.560 180.038 177.584 -0.176 0.000 1.175 123 A CA 1.421 53.400 52.037 -0.096 0.000 0.627 123 A CB -0.880 18.083 19.000 -0.062 0.000 0.815 123 A HN 0.224 nan 8.150 nan 0.000 0.443 124 V N 0.096 119.925 119.914 -0.141 0.000 2.343 124 V HA -0.320 3.799 4.120 -0.003 0.000 0.247 124 V C 2.636 178.573 176.094 -0.262 0.000 1.051 124 V CA 2.245 64.444 62.300 -0.168 0.000 1.036 124 V CB -0.828 30.932 31.823 -0.105 0.000 0.654 124 V HN 0.639 nan 8.190 nan 0.000 0.451 125 Q N -0.891 118.731 119.800 -0.297 0.000 2.124 125 Q HA -0.187 4.151 4.340 -0.003 0.000 0.202 125 Q C 2.307 177.748 176.000 -0.932 0.000 0.977 125 Q CA 1.375 56.887 55.803 -0.485 0.000 0.850 125 Q CB -0.246 28.270 28.738 -0.370 0.000 0.901 125 Q HN 0.488 nan 8.270 nan 0.000 0.429 126 L N 0.491 121.115 121.223 -0.999 0.000 2.027 126 L HA -0.117 4.221 4.340 -0.003 0.000 0.206 126 L C 2.169 178.527 176.870 -0.854 0.000 1.074 126 L CA 1.422 55.569 54.840 -1.156 0.000 0.745 126 L CB -0.743 40.871 42.059 -0.741 0.000 0.898 126 L HN 0.072 nan 8.230 nan 0.000 0.433 127 V N 0.490 120.109 119.914 -0.492 0.000 2.343 127 V HA -0.310 3.809 4.120 -0.003 0.000 0.247 127 V C 2.718 178.765 176.094 -0.079 0.000 1.051 127 V CA 1.808 64.007 62.300 -0.169 0.000 1.036 127 V CB -0.551 31.174 31.823 -0.163 0.000 0.654 127 V HN 0.535 nan 8.190 nan 0.000 0.451 128 Q N -0.279 119.395 119.800 -0.210 0.000 2.119 128 Q HA -0.251 4.087 4.340 -0.003 0.000 0.201 128 Q C 2.370 178.313 176.000 -0.095 0.000 0.972 128 Q CA 1.721 57.444 55.803 -0.133 0.000 0.847 128 Q CB -0.236 28.403 28.738 -0.165 0.000 0.903 128 Q HN 0.608 nan 8.270 nan 0.000 0.433 129 K N 0.109 120.378 120.400 -0.218 0.000 2.032 129 K HA -0.193 4.126 4.320 -0.003 0.000 0.209 129 K C 1.603 178.294 176.600 0.150 0.000 1.048 129 K CA 1.501 57.734 56.287 -0.089 0.000 0.927 129 K CB -0.031 32.376 32.500 -0.156 0.000 0.712 129 K HN 0.215 nan 8.250 nan 0.000 0.441 130 W N 1.786 123.027 121.300 -0.099 0.000 2.436 130 W HA -0.032 4.626 4.660 -0.003 0.000 0.284 130 W C 1.941 178.489 176.519 0.049 0.000 1.225 130 W CA 0.331 57.588 57.345 -0.146 0.000 1.271 130 W CB -0.578 28.577 29.460 -0.509 0.000 1.114 130 W HN 0.198 nan 8.180 nan 0.000 0.559 131 E N 0.162 120.615 120.200 0.422 0.000 2.150 131 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 131 E C 1.879 178.566 176.600 0.144 0.000 0.985 131 E CA 0.989 57.574 56.400 0.307 0.000 0.814 131 E CB -0.287 29.500 29.700 0.145 0.000 0.752 131 E HN 0.374 nan 8.360 nan 0.000 0.466 132 R N 0.133 120.692 120.500 0.099 0.000 2.299 132 R HA 0.160 4.498 4.340 -0.003 0.000 0.197 132 R C 0.798 177.116 176.300 0.030 0.000 0.971 132 R CA -0.125 56.001 56.100 0.044 0.000 1.030 132 R CB 0.098 30.407 30.300 0.015 0.000 0.932 132 R HN 0.044 nan 8.270 nan 0.000 0.477 133 L N 1.791 123.035 121.223 0.036 0.000 2.461 133 L HA 0.032 4.371 4.340 -0.003 0.000 0.272 133 L C 0.472 177.329 176.870 -0.020 0.000 1.197 133 L CA -0.128 54.705 54.840 -0.013 0.000 0.836 133 L CB 0.222 42.244 42.059 -0.061 0.000 1.105 133 L HN 0.152 nan 8.230 nan 0.000 0.477 134 N N 0.908 119.586 118.700 -0.036 0.000 2.445 134 N HA 0.143 4.882 4.740 -0.003 0.000 0.264 134 N C 0.811 176.295 175.510 -0.044 0.000 1.227 134 N CA 0.191 53.223 53.050 -0.031 0.000 0.963 134 N CB 1.226 39.696 38.487 -0.029 0.000 1.188 134 N HN 0.726 nan 8.380 nan 0.000 0.491 135 A N 0.933 123.733 122.820 -0.034 0.000 1.927 135 A HA -0.218 4.100 4.320 -0.003 0.000 0.220 135 A C 1.285 178.837 177.584 -0.052 0.000 1.185 135 A CA 2.034 54.047 52.037 -0.040 0.000 0.639 135 A CB -0.609 18.375 19.000 -0.026 0.000 0.820 135 A HN 0.850 nan 8.150 nan 0.000 0.451 136 D N -0.208 120.166 120.400 -0.042 0.000 2.338 136 D HA -0.000 4.638 4.640 -0.003 0.000 0.239 136 D C 0.104 176.379 176.300 -0.043 0.000 1.095 136 D CA 0.242 54.221 54.000 -0.035 0.000 0.888 136 D CB -0.121 40.669 40.800 -0.017 0.000 0.899 136 D HN 0.648 nan 8.370 nan 0.000 0.525 137 E N 0.420 120.569 120.200 -0.084 0.000 2.249 137 E HA 0.299 4.647 4.350 -0.003 0.000 0.263 137 E C 0.158 176.653 176.600 -0.174 0.000 0.950 137 E CA -0.834 55.489 56.400 -0.130 0.000 0.827 137 E CB 1.452 31.056 29.700 -0.160 0.000 1.220 137 E HN 0.325 nan 8.360 nan 0.000 0.411 138 H N -0.561 118.380 119.070 -0.215 0.000 2.869 138 H HA 0.598 5.152 4.556 -0.003 0.000 0.342 138 H C -0.859 174.299 175.328 -0.284 0.000 1.250 138 H CA -1.081 54.784 56.048 -0.306 0.000 1.217 138 H CB 0.882 30.488 29.762 -0.260 0.000 1.917 138 H HN 0.324 nan 8.280 nan 0.000 0.586 139 I N 0.833 121.261 120.570 -0.238 0.000 2.474 139 I HA 0.144 4.312 4.170 -0.003 0.000 0.294 139 I C -0.221 175.803 176.117 -0.154 0.000 1.005 139 I CA -0.534 60.556 61.300 -0.349 0.000 1.113 139 I CB 2.117 39.652 38.000 -0.774 0.000 1.289 139 I HN 0.469 nan 8.210 nan 0.000 0.436 140 E N 4.946 125.095 120.200 -0.086 0.000 2.001 140 E HA 0.153 4.501 4.350 -0.003 0.000 0.279 140 E C 0.611 177.162 176.600 -0.082 0.000 1.045 140 E CA -0.280 56.085 56.400 -0.058 0.000 0.833 140 E CB 1.567 31.264 29.700 -0.006 0.000 1.077 140 E HN 0.446 nan 8.360 nan 0.000 0.397 141 V N 5.752 125.529 119.914 -0.228 0.000 2.237 141 V HA -0.171 3.947 4.120 -0.003 0.000 0.245 141 V C -0.881 175.209 176.094 -0.006 0.000 1.046 141 V CA 1.673 63.871 62.300 -0.170 0.000 1.007 141 V CB -1.104 30.414 31.823 -0.508 0.000 0.638 141 V HN 0.610 nan 8.190 nan 0.000 0.445 142 P HA -0.133 nan 4.420 nan 0.000 0.217 142 P C 1.315 178.627 177.300 0.021 0.000 1.150 142 P CA 1.372 64.472 63.100 0.000 0.000 0.832 142 P CB 0.084 31.757 31.700 -0.044 0.000 0.787 143 E N 0.139 120.346 120.200 0.012 0.000 2.051 143 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 143 E C 1.871 178.493 176.600 0.036 0.000 0.991 143 E CA 1.352 57.762 56.400 0.017 0.000 0.799 143 E CB -0.872 28.835 29.700 0.011 0.000 0.748 143 E HN 0.219 nan 8.360 nan 0.000 0.449 144 D N -0.707 119.761 120.400 0.113 0.000 2.183 144 D HA -0.071 4.567 4.640 -0.003 0.000 0.203 144 D C 1.668 178.063 176.300 0.158 0.000 0.969 144 D CA 0.706 54.824 54.000 0.197 0.000 0.842 144 D CB 0.000 41.077 40.800 0.461 0.000 0.957 144 D HN 0.117 nan 8.370 nan 0.000 0.484 145 M N 0.151 119.841 119.600 0.150 0.000 2.229 145 M HA -0.061 4.417 4.480 -0.003 0.000 0.264 145 M C 2.030 178.396 176.300 0.109 0.000 1.063 145 M CA 0.979 56.362 55.300 0.137 0.000 1.114 145 M CB -1.164 31.516 32.600 0.133 0.000 1.387 145 M HN -0.088 nan 8.290 nan 0.000 0.420 146 T N 0.310 114.910 114.554 0.077 0.000 2.777 146 T HA -0.066 4.282 4.350 -0.003 0.000 0.266 146 T C 2.004 176.682 174.700 -0.037 0.000 1.040 146 T CA 1.021 63.178 62.100 0.094 0.000 1.141 146 T CB -0.074 68.842 68.868 0.081 0.000 0.868 146 T HN 0.368 nan 8.240 nan 0.000 0.444 147 R N 0.396 120.796 120.500 -0.167 0.000 2.091 147 R HA -0.032 4.306 4.340 -0.003 0.000 0.238 147 R C 2.436 178.528 176.300 -0.347 0.000 1.136 147 R CA 1.188 57.022 56.100 -0.443 0.000 0.959 147 R CB -0.577 29.135 30.300 -0.981 0.000 0.856 147 R HN 0.304 nan 8.270 nan 0.000 0.437 148 L N 0.701 121.881 121.223 -0.072 0.000 2.027 148 L HA -0.161 4.177 4.340 -0.003 0.000 0.206 148 L C 2.518 179.480 176.870 0.154 0.000 1.074 148 L CA 2.149 57.096 54.840 0.179 0.000 0.745 148 L CB -0.493 41.712 42.059 0.243 0.000 0.898 148 L HN 0.279 nan 8.230 nan 0.000 0.433 149 T N -2.368 112.280 114.554 0.158 0.000 2.857 149 T HA -0.179 4.170 4.350 -0.003 0.000 0.266 149 T C 1.864 176.688 174.700 0.207 0.000 1.048 149 T CA 1.183 63.423 62.100 0.234 0.000 1.139 149 T CB -0.670 68.370 68.868 0.286 0.000 0.874 149 T HN 0.287 nan 8.240 nan 0.000 0.455 150 L N 1.810 123.034 121.223 0.002 0.000 2.056 150 L HA 0.038 4.376 4.340 -0.003 0.000 0.207 150 L C 1.807 178.664 176.870 -0.021 0.000 1.078 150 L CA 1.966 56.618 54.840 -0.312 0.000 0.749 150 L CB -0.852 40.745 42.059 -0.770 0.000 0.901 150 L HN 0.069 nan 8.230 nan 0.000 0.433 151 D N -1.183 119.259 120.400 0.070 0.000 2.178 151 D HA -0.137 4.501 4.640 -0.003 0.000 0.202 151 D C 2.076 178.538 176.300 0.270 0.000 0.974 151 D CA 1.576 55.722 54.000 0.244 0.000 0.841 151 D CB -0.120 40.796 40.800 0.194 0.000 0.953 151 D HN 0.366 nan 8.370 nan 0.000 0.478 152 T N 0.427 115.130 114.554 0.248 0.000 2.777 152 T HA -0.109 4.239 4.350 -0.003 0.000 0.266 152 T C 1.901 176.816 174.700 0.359 0.000 1.040 152 T CA 0.431 62.697 62.100 0.277 0.000 1.141 152 T CB -0.165 68.862 68.868 0.264 0.000 0.868 152 T HN 0.069 nan 8.240 nan 0.000 0.444 153 I N 1.577 122.369 120.570 0.371 0.000 2.394 153 I HA 0.067 4.236 4.170 -0.003 0.000 0.251 153 I C 2.399 178.758 176.117 0.404 0.000 1.136 153 I CA 0.937 62.435 61.300 0.330 0.000 1.425 153 I CB -0.835 37.344 38.000 0.299 0.000 1.079 153 I HN 0.233 nan 8.210 nan 0.000 0.425 154 G N 0.387 109.481 108.800 0.490 0.000 2.421 154 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.216 154 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.216 154 G C 1.585 176.693 174.900 0.347 0.000 1.171 154 G CA 1.081 46.510 45.100 0.548 0.000 0.775 154 G HN 0.411 nan 8.290 nan 0.000 0.543 155 L N 0.478 121.850 121.223 0.249 0.000 2.023 155 L HA 0.076 4.415 4.340 -0.003 0.000 0.205 155 L C 2.842 179.788 176.870 0.127 0.000 1.073 155 L CA 1.535 56.470 54.840 0.158 0.000 0.745 155 L CB -0.848 41.293 42.059 0.137 0.000 0.900 155 L HN 0.256 nan 8.230 nan 0.000 0.435 156 C N -0.071 119.308 119.300 0.132 0.000 2.425 156 C HA 0.005 4.463 4.460 -0.003 0.000 0.277 156 C C 2.631 177.536 174.990 -0.142 0.000 1.280 156 C CA 0.732 59.781 59.018 0.050 0.000 1.744 156 C CB -1.827 25.941 27.740 0.047 0.000 1.989 156 C HN 0.752 nan 8.230 nan 0.000 0.491 157 G N -1.557 107.100 108.800 -0.237 0.000 2.595 157 G HA2 0.109 4.067 3.960 -0.003 0.000 0.213 157 G HA3 0.109 4.067 3.960 -0.003 0.000 0.213 157 G C 0.913 175.207 174.900 -1.009 0.000 1.141 157 G CA 0.434 45.103 45.100 -0.719 0.000 0.806 157 G HN 0.532 nan 8.290 nan 0.000 0.530 158 F N -0.929 119.025 119.950 0.008 0.000 2.838 158 F HA 0.338 4.863 4.527 -0.003 0.000 0.329 158 F C 0.827 176.650 175.800 0.038 0.000 1.116 158 F CA -0.968 57.035 58.000 0.005 0.000 1.155 158 F CB 0.060 39.043 39.000 -0.027 0.000 1.106 158 F HN 0.019 nan 8.300 nan 0.000 0.538 159 N N 1.234 120.019 118.700 0.142 0.000 2.716 159 N HA -0.319 4.420 4.740 -0.003 0.000 0.250 159 N C -1.085 174.500 175.510 0.126 0.000 1.033 159 N CA 0.541 53.654 53.050 0.105 0.000 0.727 159 N CB -1.441 37.087 38.487 0.069 0.000 0.950 159 N HN 0.511 nan 8.380 nan 0.000 0.541 160 Y N 0.073 120.358 120.300 -0.025 0.000 2.376 160 Y HA 0.529 5.077 4.550 -0.003 0.000 0.340 160 Y C -0.018 175.739 175.900 -0.238 0.000 0.965 160 Y CA -1.045 56.953 58.100 -0.169 0.000 1.078 160 Y CB 1.029 39.313 38.460 -0.294 0.000 1.193 160 Y HN 0.022 nan 8.280 nan 0.000 0.452 161 R N 5.905 125.989 120.500 -0.693 0.000 2.198 161 R HA 0.193 4.532 4.340 -0.003 0.000 0.339 161 R C -0.111 175.858 176.300 -0.550 0.000 1.020 161 R CA -0.236 55.599 56.100 -0.442 0.000 0.864 161 R CB 0.393 30.532 30.300 -0.270 0.000 1.105 161 R HN 0.774 nan 8.270 nan 0.000 0.463 162 F N 1.361 121.247 119.950 -0.106 0.000 2.407 162 F HA -0.049 4.477 4.527 -0.003 0.000 0.299 162 F C 0.856 176.684 175.800 0.047 0.000 1.097 162 F CA 0.365 58.347 58.000 -0.030 0.000 1.422 162 F CB 0.046 38.959 39.000 -0.146 0.000 1.067 162 F HN 0.535 nan 8.300 nan 0.000 0.539 163 N N 0.229 119.049 118.700 0.200 0.000 2.725 163 N HA -0.200 4.538 4.740 -0.003 0.000 0.251 163 N C 1.039 176.745 175.510 0.327 0.000 1.031 163 N CA 0.832 54.052 53.050 0.284 0.000 0.720 163 N CB -1.351 37.196 38.487 0.099 0.000 0.930 163 N HN 0.154 nan 8.380 nan 0.000 0.543 164 S N -0.914 114.885 115.700 0.165 0.000 2.423 164 S HA -0.011 4.457 4.470 -0.003 0.000 0.231 164 S C 1.328 175.839 174.600 -0.148 0.000 1.014 164 S CA 0.603 58.786 58.200 -0.030 0.000 0.965 164 S CB -0.079 62.963 63.200 -0.264 0.000 0.785 164 S HN 0.434 nan 8.310 nan 0.000 0.495 165 F N -0.102 119.898 119.950 0.084 0.000 2.748 165 F HA 0.136 4.661 4.527 -0.003 0.000 0.299 165 F C 0.998 176.661 175.800 -0.228 0.000 1.154 165 F CA 0.171 58.117 58.000 -0.090 0.000 1.446 165 F CB -0.444 38.447 39.000 -0.182 0.000 1.112 165 F HN 0.234 nan 8.300 nan 0.000 0.584 166 Y N -0.373 120.015 120.300 0.147 0.000 2.461 166 Y HA 0.244 4.792 4.550 -0.003 0.000 0.277 166 Y C 0.626 176.565 175.900 0.066 0.000 1.182 166 Y CA -0.169 57.991 58.100 0.099 0.000 1.276 166 Y CB -0.036 38.469 38.460 0.076 0.000 1.087 166 Y HN -0.232 nan 8.280 nan 0.000 0.519 167 R N 0.455 121.038 120.500 0.138 0.000 2.750 167 R HA 0.195 4.534 4.340 -0.003 0.000 0.281 167 R C 0.017 176.346 176.300 0.048 0.000 0.972 167 R CA -0.267 55.888 56.100 0.091 0.000 0.912 167 R CB 1.278 31.633 30.300 0.092 0.000 1.187 167 R HN 0.198 nan 8.270 nan 0.000 0.464 168 D N 0.102 120.525 120.400 0.038 0.000 2.423 168 D HA -0.019 4.619 4.640 -0.003 0.000 0.212 168 D C -0.153 176.157 176.300 0.017 0.000 1.060 168 D CA 0.180 54.194 54.000 0.023 0.000 0.872 168 D CB 0.717 41.528 40.800 0.018 0.000 1.012 168 D HN 0.173 nan 8.370 nan 0.000 0.503 169 Q N 1.457 121.269 119.800 0.020 0.000 2.222 169 Q HA 0.431 4.769 4.340 -0.003 0.000 0.252 169 Q C -2.422 173.591 176.000 0.022 0.000 0.926 169 Q CA -2.052 53.759 55.803 0.014 0.000 0.899 169 Q CB 1.579 30.321 28.738 0.008 0.000 1.250 169 Q HN 0.060 nan 8.270 nan 0.000 0.441 170 P HA 0.001 nan 4.420 nan 0.000 0.269 170 P C -0.324 177.019 177.300 0.072 0.000 1.209 170 P CA -0.038 63.087 63.100 0.042 0.000 0.776 170 P CB 0.426 32.139 31.700 0.022 0.000 0.876 171 H N 3.960 123.037 119.070 0.011 0.000 2.928 171 H HA 0.006 4.561 4.556 -0.002 0.000 0.338 171 H C -1.415 173.942 175.328 0.049 0.000 1.047 171 H CA -0.918 55.161 56.048 0.052 0.000 1.435 171 H CB 0.594 30.391 29.762 0.058 0.000 1.428 171 H HN 0.281 nan 8.280 nan 0.000 0.590 172 P HA -0.179 nan 4.420 nan 0.000 0.218 172 P C 1.383 178.753 177.300 0.116 0.000 1.148 172 P CA 0.927 64.066 63.100 0.065 0.000 0.822 172 P CB -0.111 31.604 31.700 0.025 0.000 0.784 173 F N 0.270 120.314 119.950 0.156 0.000 2.095 173 F HA -0.221 4.304 4.527 -0.003 0.000 0.298 173 F C 1.919 177.695 175.800 -0.040 0.000 1.104 173 F CA 1.558 59.592 58.000 0.056 0.000 1.232 173 F CB -0.662 38.362 39.000 0.040 0.000 0.987 173 F HN -0.220 nan 8.300 nan 0.000 0.475 174 I N 0.002 120.574 120.570 0.003 0.000 2.252 174 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 174 I C 2.331 178.362 176.117 -0.144 0.000 1.102 174 I CA 1.723 62.960 61.300 -0.105 0.000 1.385 174 I CB -1.836 36.166 38.000 0.004 0.000 1.064 174 I HN 0.178 nan 8.210 nan 0.000 0.414 175 T N 0.558 115.063 114.554 -0.081 0.000 2.746 175 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 175 T C 2.174 176.789 174.700 -0.142 0.000 1.039 175 T CA 1.743 63.792 62.100 -0.084 0.000 1.142 175 T CB -0.098 68.743 68.868 -0.046 0.000 0.866 175 T HN 0.249 nan 8.240 nan 0.000 0.444 176 S N 0.820 116.399 115.700 -0.202 0.000 2.371 176 S HA 0.064 4.533 4.470 -0.003 0.000 0.224 176 S C 2.003 176.369 174.600 -0.389 0.000 1.029 176 S CA 0.822 58.863 58.200 -0.266 0.000 0.978 176 S CB -0.318 62.720 63.200 -0.270 0.000 0.833 176 S HN 0.458 nan 8.310 nan 0.000 0.466 177 M N 1.397 120.676 119.600 -0.535 0.000 2.086 177 M HA -0.119 4.360 4.480 -0.003 0.000 0.261 177 M C 1.906 178.030 176.300 -0.294 0.000 1.067 177 M CA 1.674 56.646 55.300 -0.546 0.000 1.116 177 M CB -0.394 31.827 32.600 -0.632 0.000 1.348 177 M HN 0.158 nan 8.290 nan 0.000 0.407 178 V N 0.610 120.404 119.914 -0.202 0.000 2.332 178 V HA -0.288 3.830 4.120 -0.003 0.000 0.248 178 V C 2.506 178.549 176.094 -0.085 0.000 1.055 178 V CA 2.337 64.572 62.300 -0.109 0.000 1.038 178 V CB -0.966 30.812 31.823 -0.075 0.000 0.651 178 V HN 0.559 nan 8.190 nan 0.000 0.450 179 R N -0.120 120.319 120.500 -0.102 0.000 2.115 179 R HA -0.098 4.240 4.340 -0.003 0.000 0.230 179 R C 2.226 178.522 176.300 -0.006 0.000 1.111 179 R CA 1.400 57.468 56.100 -0.053 0.000 0.976 179 R CB -0.351 29.916 30.300 -0.056 0.000 0.870 179 R HN 0.513 nan 8.270 nan 0.000 0.445 180 A N 0.613 123.388 122.820 -0.075 0.000 1.897 180 A HA -0.070 4.248 4.320 -0.003 0.000 0.215 180 A C 2.079 179.788 177.584 0.208 0.000 1.181 180 A CA 0.904 52.968 52.037 0.044 0.000 0.620 180 A CB -0.401 18.288 19.000 -0.519 0.000 0.821 180 A HN 0.307 nan 8.150 nan 0.000 0.443 181 L N -0.634 120.638 121.223 0.082 0.000 2.093 181 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 181 L C 2.361 179.284 176.870 0.088 0.000 1.085 181 L CA 1.763 56.685 54.840 0.137 0.000 0.755 181 L CB -0.519 41.576 42.059 0.059 0.000 0.904 181 L HN 0.463 nan 8.230 nan 0.000 0.435 182 D N -0.057 120.367 120.400 0.040 0.000 2.117 182 D HA -0.257 4.382 4.640 -0.003 0.000 0.197 182 D C 2.048 178.349 176.300 0.002 0.000 0.987 182 D CA 1.134 55.143 54.000 0.014 0.000 0.829 182 D CB 0.193 40.990 40.800 -0.004 0.000 0.961 182 D HN 0.218 nan 8.370 nan 0.000 0.460 183 E N 0.212 120.419 120.200 0.013 0.000 2.077 183 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 183 E C 1.865 178.360 176.600 -0.174 0.000 0.989 183 E CA 1.628 57.976 56.400 -0.087 0.000 0.800 183 E CB -0.646 29.010 29.700 -0.074 0.000 0.746 183 E HN 0.273 nan 8.360 nan 0.000 0.452 184 A N 0.735 123.528 122.820 -0.045 0.000 1.933 184 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 184 A C 2.383 180.021 177.584 0.089 0.000 1.175 184 A CA 1.858 53.906 52.037 0.019 0.000 0.628 184 A CB -0.709 18.445 19.000 0.255 0.000 0.814 184 A HN 0.501 nan 8.150 nan 0.000 0.444 185 M N -0.314 119.320 119.600 0.057 0.000 2.132 185 M HA -0.160 4.318 4.480 -0.003 0.000 0.263 185 M C 1.495 177.798 176.300 0.005 0.000 1.065 185 M CA 1.851 57.178 55.300 0.046 0.000 1.122 185 M CB -0.305 32.309 32.600 0.024 0.000 1.365 185 M HN 0.390 nan 8.290 nan 0.000 0.411 186 N N 0.621 119.292 118.700 -0.048 0.000 2.244 186 N HA -0.172 4.566 4.740 -0.003 0.000 0.183 186 N C 1.521 176.941 175.510 -0.150 0.000 1.016 186 N CA 1.104 54.103 53.050 -0.084 0.000 0.866 186 N CB -0.430 38.002 38.487 -0.091 0.000 0.980 186 N HN 0.455 nan 8.380 nan 0.000 0.430 187 K N 1.114 121.369 120.400 -0.241 0.000 2.283 187 K HA 0.028 4.346 4.320 -0.003 0.000 0.202 187 K C 1.834 178.360 176.600 -0.123 0.000 1.048 187 K CA 0.339 56.385 56.287 -0.402 0.000 0.948 187 K CB -0.006 31.975 32.500 -0.864 0.000 0.742 187 K HN 0.107 nan 8.250 nan 0.000 0.458 188 L N 1.038 122.317 121.223 0.093 0.000 2.127 188 L HA -0.237 4.101 4.340 -0.003 0.000 0.211 188 L C 2.467 179.386 176.870 0.081 0.000 1.089 188 L CA 1.507 56.457 54.840 0.184 0.000 0.757 188 L CB -0.418 41.711 42.059 0.117 0.000 0.899 188 L HN 0.392 nan 8.230 nan 0.000 0.434 189 Q N 0.062 119.867 119.800 0.008 0.000 2.425 189 Q HA 0.012 4.350 4.340 -0.003 0.000 0.204 189 Q C 0.508 176.491 176.000 -0.028 0.000 0.933 189 Q CA 0.029 55.832 55.803 0.000 0.000 0.939 189 Q CB 0.020 28.748 28.738 -0.016 0.000 1.044 189 Q HN 0.382 nan 8.270 nan 0.000 0.513 190 R N 0.924 121.369 120.500 -0.093 0.000 2.351 190 R HA 0.256 4.595 4.340 -0.003 0.000 0.318 190 R C 0.670 176.949 176.300 -0.034 0.000 1.055 190 R CA 0.352 56.374 56.100 -0.129 0.000 0.968 190 R CB 0.800 30.846 30.300 -0.423 0.000 0.974 190 R HN 0.285 nan 8.270 nan 0.000 0.439 191 A N 3.942 126.774 122.820 0.020 0.000 1.968 191 A HA -0.065 4.254 4.320 -0.003 0.000 0.217 191 A C 0.532 178.146 177.584 0.050 0.000 1.169 191 A CA 0.913 52.973 52.037 0.038 0.000 0.638 191 A CB 0.176 19.199 19.000 0.039 0.000 0.812 191 A HN 0.659 nan 8.150 nan 0.000 0.446 192 N N -0.187 118.562 118.700 0.081 0.000 2.790 192 N HA 0.185 4.923 4.740 -0.003 0.000 0.256 192 N C -2.483 173.114 175.510 0.145 0.000 1.409 192 N CA -1.026 52.085 53.050 0.102 0.000 0.799 192 N CB 1.303 39.855 38.487 0.109 0.000 1.170 192 N HN 0.209 nan 8.380 nan 0.000 0.507 193 P HA -0.087 nan 4.420 nan 0.000 0.223 193 P C 0.145 177.474 177.300 0.050 0.000 1.144 193 P CA 1.137 64.161 63.100 -0.127 0.000 0.783 193 P CB 0.567 32.158 31.700 -0.181 0.000 0.771 194 D N -0.628 119.831 120.400 0.098 0.000 2.340 194 D HA 0.006 4.645 4.640 -0.003 0.000 0.217 194 D C 0.510 176.880 176.300 0.117 0.000 1.081 194 D CA 0.074 54.132 54.000 0.096 0.000 0.842 194 D CB -0.146 40.687 40.800 0.055 0.000 0.934 194 D HN 0.210 nan 8.370 nan 0.000 0.511 195 D N 1.435 121.939 120.400 0.174 0.000 2.455 195 D HA -0.025 4.613 4.640 -0.003 0.000 0.241 195 D C -1.601 174.695 176.300 -0.008 0.000 1.138 195 D CA -1.376 52.656 54.000 0.052 0.000 0.877 195 D CB 2.031 42.822 40.800 -0.014 0.000 1.187 195 D HN -0.094 nan 8.370 nan 0.000 0.451 196 P HA -0.094 nan 4.420 nan 0.000 0.223 196 P C 0.776 178.006 177.300 -0.116 0.000 1.144 196 P CA 1.034 64.104 63.100 -0.049 0.000 0.783 196 P CB 0.141 31.817 31.700 -0.041 0.000 0.771 197 A N -1.580 121.082 122.820 -0.262 0.000 2.070 197 A HA -0.185 4.133 4.320 -0.003 0.000 0.220 197 A C 1.189 178.539 177.584 -0.390 0.000 1.159 197 A CA 1.305 53.109 52.037 -0.390 0.000 0.656 197 A CB -1.478 17.159 19.000 -0.605 0.000 0.800 197 A HN 0.205 nan 8.150 nan 0.000 0.453 198 Y N 0.138 120.415 120.300 -0.037 0.000 2.468 198 Y HA 0.094 4.643 4.550 -0.002 0.000 0.268 198 Y C 1.325 177.200 175.900 -0.042 0.000 1.177 198 Y CA -0.578 57.491 58.100 -0.051 0.000 1.265 198 Y CB -0.194 38.220 38.460 -0.076 0.000 1.103 198 Y HN 0.260 nan 8.280 nan 0.000 0.522 199 D N 0.558 120.994 120.400 0.060 0.000 2.149 199 D HA -0.198 4.441 4.640 -0.003 0.000 0.198 199 D C 2.051 178.377 176.300 0.043 0.000 0.990 199 D CA 1.448 55.474 54.000 0.045 0.000 0.839 199 D CB 0.072 40.883 40.800 0.017 0.000 0.948 199 D HN 0.340 nan 8.370 nan 0.000 0.460 200 E N 1.088 121.308 120.200 0.033 0.000 2.106 200 E HA -0.113 4.236 4.350 -0.003 0.000 0.192 200 E C 1.615 178.243 176.600 0.047 0.000 0.984 200 E CA 0.971 57.389 56.400 0.031 0.000 0.806 200 E CB -0.253 29.457 29.700 0.017 0.000 0.750 200 E HN 0.178 nan 8.360 nan 0.000 0.458 201 N N 0.609 119.345 118.700 0.061 0.000 2.120 201 N HA -0.148 4.590 4.740 -0.003 0.000 0.188 201 N C 1.629 177.171 175.510 0.054 0.000 1.024 201 N CA 1.417 54.495 53.050 0.047 0.000 0.852 201 N CB -0.161 38.347 38.487 0.037 0.000 1.003 201 N HN 0.248 nan 8.380 nan 0.000 0.424 202 K N 0.931 121.363 120.400 0.055 0.000 2.057 202 K HA -0.073 4.245 4.320 -0.003 0.000 0.207 202 K C 2.194 178.871 176.600 0.128 0.000 1.049 202 K CA 0.658 56.997 56.287 0.086 0.000 0.931 202 K CB -0.066 32.472 32.500 0.062 0.000 0.714 202 K HN 0.127 nan 8.250 nan 0.000 0.440 203 R N 1.225 121.775 120.500 0.083 0.000 2.081 203 R HA -0.207 4.132 4.340 -0.003 0.000 0.235 203 R C 2.354 178.695 176.300 0.068 0.000 1.131 203 R CA 1.738 57.878 56.100 0.066 0.000 0.960 203 R CB -0.044 30.281 30.300 0.042 0.000 0.856 203 R HN 0.078 nan 8.270 nan 0.000 0.436 204 Q N -0.065 119.779 119.800 0.073 0.000 2.124 204 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 204 Q C 1.704 177.759 176.000 0.092 0.000 0.977 204 Q CA 1.689 57.528 55.803 0.060 0.000 0.850 204 Q CB -0.491 28.279 28.738 0.053 0.000 0.901 204 Q HN 0.363 nan 8.270 nan 0.000 0.429 205 F N 0.524 120.452 119.950 -0.038 0.000 2.102 205 F HA -0.200 4.325 4.527 -0.003 0.000 0.298 205 F C 2.012 177.791 175.800 -0.034 0.000 1.105 205 F CA 1.671 59.644 58.000 -0.046 0.000 1.239 205 F CB -0.225 38.758 39.000 -0.029 0.000 0.991 205 F HN 0.137 nan 8.300 nan 0.000 0.474 206 Q N 0.306 120.146 119.800 0.067 0.000 2.124 206 Q HA -0.242 4.097 4.340 -0.003 0.000 0.202 206 Q C 2.241 178.196 176.000 -0.075 0.000 0.977 206 Q CA 1.750 57.535 55.803 -0.030 0.000 0.850 206 Q CB -0.721 28.044 28.738 0.046 0.000 0.901 206 Q HN 0.648 nan 8.270 nan 0.000 0.429 207 E N 0.627 120.799 120.200 -0.045 0.000 2.077 207 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 207 E C 1.035 177.573 176.600 -0.104 0.000 0.989 207 E CA 1.127 57.495 56.400 -0.053 0.000 0.800 207 E CB 0.202 29.885 29.700 -0.028 0.000 0.746 207 E HN 0.240 nan 8.360 nan 0.000 0.452 208 D N 0.426 120.731 120.400 -0.159 0.000 2.144 208 D HA -0.107 4.531 4.640 -0.003 0.000 0.200 208 D C 2.068 178.177 176.300 -0.319 0.000 0.978 208 D CA 0.771 54.627 54.000 -0.240 0.000 0.833 208 D CB -0.077 40.554 40.800 -0.283 0.000 0.961 208 D HN 0.336 nan 8.370 nan 0.000 0.470 209 I N 0.905 121.255 120.570 -0.368 0.000 2.252 209 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 209 I C 2.481 178.512 176.117 -0.143 0.000 1.102 209 I CA 0.882 61.994 61.300 -0.314 0.000 1.385 209 I CB -0.118 37.706 38.000 -0.293 0.000 1.064 209 I HN -0.066 nan 8.210 nan 0.000 0.414 210 K N 1.056 121.393 120.400 -0.106 0.000 2.097 210 K HA -0.148 4.170 4.320 -0.003 0.000 0.206 210 K C 2.072 178.651 176.600 -0.036 0.000 1.049 210 K CA 1.269 57.526 56.287 -0.050 0.000 0.933 210 K CB 0.074 32.553 32.500 -0.036 0.000 0.717 210 K HN 0.099 nan 8.250 nan 0.000 0.442 211 V N 1.569 121.451 119.914 -0.054 0.000 2.407 211 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 211 V C 2.346 178.468 176.094 0.046 0.000 1.055 211 V CA 1.771 64.063 62.300 -0.013 0.000 1.049 211 V CB -0.327 31.472 31.823 -0.040 0.000 0.662 211 V HN 0.405 nan 8.190 nan 0.000 0.455 212 M N -0.233 119.366 119.600 -0.001 0.000 2.175 212 M HA -0.144 4.334 4.480 -0.003 0.000 0.264 212 M C 1.955 178.335 176.300 0.133 0.000 1.063 212 M CA 1.796 57.181 55.300 0.141 0.000 1.119 212 M CB -0.652 31.939 32.600 -0.014 0.000 1.377 212 M HN 0.363 nan 8.290 nan 0.000 0.415 213 N N 0.551 119.279 118.700 0.047 0.000 2.309 213 N HA -0.136 4.602 4.740 -0.003 0.000 0.182 213 N C 1.098 176.611 175.510 0.005 0.000 1.018 213 N CA 0.968 54.031 53.050 0.022 0.000 0.876 213 N CB -0.030 38.459 38.487 0.004 0.000 0.972 213 N HN 0.225 nan 8.380 nan 0.000 0.434 214 D N 0.098 120.509 120.400 0.018 0.000 2.144 214 D HA -0.091 4.548 4.640 -0.003 0.000 0.200 214 D C 1.849 178.149 176.300 -0.000 0.000 0.978 214 D CA 0.446 54.452 54.000 0.009 0.000 0.833 214 D CB -0.179 40.634 40.800 0.021 0.000 0.961 214 D HN 0.180 nan 8.370 nan 0.000 0.470 215 L N 0.457 121.698 121.223 0.029 0.000 2.056 215 L HA -0.101 4.238 4.340 -0.003 0.000 0.207 215 L C 2.166 178.929 176.870 -0.178 0.000 1.078 215 L CA 1.096 55.913 54.840 -0.037 0.000 0.749 215 L CB -0.279 41.797 42.059 0.029 0.000 0.901 215 L HN -0.164 nan 8.230 nan 0.000 0.433 216 V N 0.146 119.985 119.914 -0.126 0.000 2.332 216 V HA -0.310 3.808 4.120 -0.003 0.000 0.248 216 V C 2.248 178.250 176.094 -0.155 0.000 1.055 216 V CA 2.019 64.218 62.300 -0.168 0.000 1.038 216 V CB -0.832 30.938 31.823 -0.088 0.000 0.651 216 V HN 0.488 nan 8.190 nan 0.000 0.450 217 D N -0.115 120.225 120.400 -0.100 0.000 2.117 217 D HA -0.165 4.474 4.640 -0.003 0.000 0.197 217 D C 2.234 178.475 176.300 -0.098 0.000 0.987 217 D CA 1.216 55.168 54.000 -0.080 0.000 0.829 217 D CB -0.227 40.545 40.800 -0.047 0.000 0.961 217 D HN 0.412 nan 8.370 nan 0.000 0.460 218 K N 0.215 120.542 120.400 -0.122 0.000 2.063 218 K HA -0.077 4.242 4.320 -0.003 0.000 0.208 218 K C 2.310 178.782 176.600 -0.214 0.000 1.048 218 K CA 0.688 56.900 56.287 -0.125 0.000 0.928 218 K CB -0.094 32.340 32.500 -0.109 0.000 0.713 218 K HN 0.168 nan 8.250 nan 0.000 0.442 219 I N 0.740 121.064 120.570 -0.410 0.000 2.252 219 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 219 I C 2.203 178.223 176.117 -0.162 0.000 1.102 219 I CA 1.117 62.151 61.300 -0.443 0.000 1.385 219 I CB -0.169 37.477 38.000 -0.590 0.000 1.064 219 I HN 0.138 nan 8.210 nan 0.000 0.414 220 I N 0.702 121.194 120.570 -0.129 0.000 2.252 220 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 220 I C 2.803 178.900 176.117 -0.033 0.000 1.102 220 I CA 1.320 62.586 61.300 -0.057 0.000 1.385 220 I CB -0.402 37.566 38.000 -0.053 0.000 1.064 220 I HN 0.175 nan 8.210 nan 0.000 0.414 221 A N 0.353 123.150 122.820 -0.039 0.000 1.902 221 A HA -0.320 3.998 4.320 -0.003 0.000 0.217 221 A C 1.971 179.556 177.584 0.003 0.000 1.181 221 A CA 2.388 54.416 52.037 -0.016 0.000 0.623 221 A CB -0.850 18.142 19.000 -0.014 0.000 0.818 221 A HN 0.494 nan 8.150 nan 0.000 0.443 222 D N -1.098 119.312 120.400 0.016 0.000 2.104 222 D HA -0.220 4.418 4.640 -0.003 0.000 0.194 222 D C 2.156 178.481 176.300 0.041 0.000 0.994 222 D CA 1.618 55.651 54.000 0.054 0.000 0.830 222 D CB -0.010 40.877 40.800 0.145 0.000 0.959 222 D HN 0.281 nan 8.370 nan 0.000 0.452 223 R N 1.144 121.665 120.500 0.035 0.000 2.081 223 R HA -0.085 4.253 4.340 -0.003 0.000 0.235 223 R C 2.019 178.328 176.300 0.015 0.000 1.131 223 R CA 1.686 57.805 56.100 0.032 0.000 0.960 223 R CB -0.491 29.831 30.300 0.037 0.000 0.856 223 R HN 0.139 nan 8.270 nan 0.000 0.436 224 K N -0.794 119.611 120.400 0.008 0.000 2.097 224 K HA -0.049 4.269 4.320 -0.003 0.000 0.206 224 K C 1.405 178.006 176.600 0.001 0.000 1.049 224 K CA 1.486 57.774 56.287 0.002 0.000 0.933 224 K CB -0.151 32.348 32.500 -0.002 0.000 0.717 224 K HN 0.272 nan 8.250 nan 0.000 0.442 225 A N 0.281 123.104 122.820 0.005 0.000 2.275 225 A HA 0.084 4.402 4.320 -0.003 0.000 0.212 225 A C 0.743 178.328 177.584 0.002 0.000 1.201 225 A CA -0.022 52.016 52.037 0.002 0.000 0.843 225 A CB 0.050 19.052 19.000 0.003 0.000 0.873 225 A HN 0.240 nan 8.150 nan 0.000 0.492 226 S N -0.632 115.071 115.700 0.006 0.000 2.564 226 S HA 0.395 4.864 4.470 -0.003 0.000 0.278 226 S C 1.331 175.930 174.600 -0.002 0.000 1.333 226 S CA 0.172 58.375 58.200 0.004 0.000 1.048 226 S CB 1.131 64.337 63.200 0.011 0.000 0.900 226 S HN 0.460 nan 8.310 nan 0.000 0.505 227 G N 2.089 110.887 108.800 -0.004 0.000 2.719 227 G HA2 0.303 4.261 3.960 -0.003 0.000 0.211 227 G HA3 0.303 4.261 3.960 -0.003 0.000 0.211 227 G C 0.414 175.310 174.900 -0.007 0.000 1.140 227 G CA 0.467 45.563 45.100 -0.007 0.000 0.790 227 G HN 0.940 nan 8.290 nan 0.000 0.529 228 E N 0.111 120.307 120.200 -0.005 0.000 2.289 228 E HA 0.621 4.969 4.350 -0.003 0.000 0.278 228 E C 0.044 176.641 176.600 -0.006 0.000 1.032 228 E CA -0.060 56.337 56.400 -0.005 0.000 0.854 228 E CB -0.105 29.593 29.700 -0.003 0.000 1.046 228 E HN 0.725 nan 8.360 nan 0.000 0.409 229 Q N 1.293 121.087 119.800 -0.010 0.000 2.296 229 Q HA 0.572 4.910 4.340 -0.003 0.000 0.257 229 Q C 0.078 176.069 176.000 -0.014 0.000 0.942 229 Q CA -0.408 55.386 55.803 -0.015 0.000 0.939 229 Q CB 0.719 29.444 28.738 -0.022 0.000 1.198 229 Q HN 0.674 nan 8.270 nan 0.000 0.429 230 S N 1.016 116.709 115.700 -0.012 0.000 2.681 230 S HA 0.605 5.073 4.470 -0.003 0.000 0.299 230 S C -0.611 173.976 174.600 -0.021 0.000 1.113 230 S CA -0.415 57.780 58.200 -0.008 0.000 1.013 230 S CB 1.530 64.734 63.200 0.006 0.000 1.076 230 S HN 0.874 nan 8.310 nan 0.000 0.534 231 D N 0.932 121.325 120.400 -0.011 0.000 2.613 231 D HA 0.335 4.973 4.640 -0.003 0.000 0.312 231 D C -0.977 175.349 176.300 0.044 0.000 1.202 231 D CA -0.461 53.532 54.000 -0.012 0.000 0.825 231 D CB -0.050 40.732 40.800 -0.030 0.000 1.113 231 D HN 0.490 nan 8.370 nan 0.000 0.502 232 D N -0.254 120.179 120.400 0.055 0.000 2.712 232 D HA 0.143 4.782 4.640 -0.003 0.000 0.252 232 D C 1.206 177.511 176.300 0.009 0.000 1.123 232 D CA -0.812 53.220 54.000 0.054 0.000 1.109 232 D CB 0.179 40.979 40.800 -0.000 0.000 1.313 232 D HN 0.068 nan 8.370 nan 0.000 0.629 233 L N -0.469 120.616 121.223 -0.231 0.000 2.013 233 L HA -0.065 4.273 4.340 -0.003 0.000 0.212 233 L C 2.008 178.706 176.870 -0.286 0.000 1.073 233 L CA 1.600 56.196 54.840 -0.407 0.000 0.753 233 L CB -0.907 40.705 42.059 -0.745 0.000 0.890 233 L HN 0.544 nan 8.230 nan 0.000 0.432 234 L N -1.169 119.857 121.223 -0.328 0.000 2.131 234 L HA -0.163 4.176 4.340 -0.003 0.000 0.210 234 L C 2.310 179.172 176.870 -0.015 0.000 1.092 234 L CA 2.265 57.053 54.840 -0.086 0.000 0.759 234 L CB -1.011 41.080 42.059 0.054 0.000 0.903 234 L HN 0.337 nan 8.230 nan 0.000 0.435 235 T N -1.402 113.141 114.554 -0.018 0.000 2.720 235 T HA -0.212 4.136 4.350 -0.003 0.000 0.268 235 T C 1.683 176.337 174.700 -0.078 0.000 1.037 235 T CA 1.937 64.010 62.100 -0.045 0.000 1.144 235 T CB -0.427 68.394 68.868 -0.078 0.000 0.864 235 T HN 0.490 nan 8.240 nan 0.000 0.444 236 H N 0.529 119.539 119.070 -0.102 0.000 2.357 236 H HA 0.159 4.713 4.556 -0.002 0.000 0.301 236 H C 2.314 177.601 175.328 -0.067 0.000 1.082 236 H CA 1.185 57.179 56.048 -0.090 0.000 1.342 236 H CB -0.352 29.339 29.762 -0.118 0.000 1.389 236 H HN 0.248 nan 8.280 nan 0.000 0.511 237 M N -0.209 119.424 119.600 0.055 0.000 2.080 237 M HA -0.178 4.301 4.480 -0.003 0.000 0.260 237 M C 1.757 178.076 176.300 0.031 0.000 1.068 237 M CA 1.596 56.920 55.300 0.040 0.000 1.109 237 M CB -0.219 32.411 32.600 0.050 0.000 1.342 237 M HN 0.222 nan 8.290 nan 0.000 0.405 238 L N -0.784 120.449 121.223 0.015 0.000 2.270 238 L HA -0.095 4.243 4.340 -0.003 0.000 0.210 238 L C 1.545 178.405 176.870 -0.016 0.000 1.104 238 L CA 0.605 55.447 54.840 0.003 0.000 0.804 238 L CB -0.338 41.722 42.059 0.001 0.000 0.937 238 L HN 0.389 nan 8.230 nan 0.000 0.450 239 N N -0.871 117.805 118.700 -0.041 0.000 2.211 239 N HA 0.086 4.824 4.740 -0.003 0.000 0.216 239 N C 0.884 176.354 175.510 -0.066 0.000 1.240 239 N CA 0.268 53.282 53.050 -0.060 0.000 0.895 239 N CB 0.722 39.154 38.487 -0.092 0.000 1.102 239 N HN 0.123 nan 8.380 nan 0.000 0.498 240 G N 1.277 110.040 108.800 -0.061 0.000 2.441 240 G HA2 0.243 4.202 3.960 -0.003 0.000 0.243 240 G HA3 0.243 4.202 3.960 -0.003 0.000 0.243 240 G C -0.187 174.705 174.900 -0.012 0.000 1.281 240 G CA 0.009 45.085 45.100 -0.040 0.000 0.854 240 G HN 0.012 nan 8.290 nan 0.000 0.560 241 K N 0.884 121.276 120.400 -0.012 0.000 2.164 241 K HA 0.200 4.518 4.320 -0.003 0.000 0.258 241 K C -0.824 175.776 176.600 -0.000 0.000 0.951 241 K CA -0.798 55.487 56.287 -0.004 0.000 0.844 241 K CB 1.961 34.457 32.500 -0.008 0.000 1.099 241 K HN 0.564 nan 8.250 nan 0.000 0.435 242 D N 3.227 123.628 120.400 0.002 0.000 2.371 242 D HA 0.065 4.703 4.640 -0.003 0.000 0.256 242 D C -1.812 174.489 176.300 0.002 0.000 1.193 242 D CA -2.014 51.985 54.000 -0.002 0.000 0.881 242 D CB 1.231 42.031 40.800 -0.000 0.000 1.143 242 D HN 0.126 nan 8.370 nan 0.000 0.473 243 P HA -0.138 nan 4.420 nan 0.000 0.219 243 P C 0.930 178.237 177.300 0.010 0.000 1.146 243 P CA 0.903 64.005 63.100 0.004 0.000 0.808 243 P CB 0.249 31.951 31.700 0.003 0.000 0.779 244 E N -0.331 119.877 120.200 0.014 0.000 2.008 244 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 244 E C 1.705 178.319 176.600 0.023 0.000 0.986 244 E CA 2.050 58.463 56.400 0.022 0.000 0.807 244 E CB -0.454 29.264 29.700 0.029 0.000 0.766 244 E HN 0.203 nan 8.360 nan 0.000 0.450 245 T N -3.145 111.422 114.554 0.023 0.000 3.043 245 T HA 0.183 4.531 4.350 -0.003 0.000 0.263 245 T C 1.564 176.275 174.700 0.019 0.000 1.094 245 T CA 0.802 62.916 62.100 0.024 0.000 1.127 245 T CB 0.131 69.017 68.868 0.029 0.000 0.905 245 T HN 0.469 nan 8.240 nan 0.000 0.490 246 G N 1.248 110.057 108.800 0.014 0.000 2.162 246 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.260 246 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.260 246 G C -0.268 174.638 174.900 0.009 0.000 0.976 246 G CA 0.199 45.305 45.100 0.010 0.000 0.655 246 G HN 0.678 nan 8.290 nan 0.000 0.533 247 E N 1.176 121.385 120.200 0.013 0.000 2.214 247 E HA 0.541 4.890 4.350 -0.003 0.000 0.274 247 E C -2.330 174.279 176.600 0.014 0.000 0.977 247 E CA -1.967 54.442 56.400 0.016 0.000 0.827 247 E CB 2.373 32.087 29.700 0.023 0.000 1.130 247 E HN 0.248 nan 8.360 nan 0.000 0.394 248 P HA 0.230 nan 4.420 nan 0.000 0.283 248 P C -0.557 176.759 177.300 0.026 0.000 1.278 248 P CA -0.590 62.519 63.100 0.014 0.000 0.834 248 P CB 1.078 32.783 31.700 0.007 0.000 1.150 249 L N 1.012 122.255 121.223 0.033 0.000 2.452 249 L HA 0.175 4.513 4.340 -0.003 0.000 0.267 249 L C 1.165 178.062 176.870 0.045 0.000 1.188 249 L CA -0.237 54.632 54.840 0.049 0.000 0.821 249 L CB -0.176 41.921 42.059 0.063 0.000 1.102 249 L HN 0.477 nan 8.230 nan 0.000 0.470 250 D N -0.249 120.183 120.400 0.053 0.000 2.387 250 D HA 0.048 4.686 4.640 -0.003 0.000 0.251 250 D C 0.337 176.658 176.300 0.035 0.000 1.141 250 D CA -0.570 53.456 54.000 0.042 0.000 0.987 250 D CB 0.686 41.514 40.800 0.047 0.000 1.116 250 D HN 0.364 nan 8.370 nan 0.000 0.491 251 D N -0.230 120.180 120.400 0.016 0.000 2.133 251 D HA -0.209 4.430 4.640 -0.003 0.000 0.195 251 D C 1.514 177.795 176.300 -0.032 0.000 0.997 251 D CA 1.385 55.382 54.000 -0.004 0.000 0.840 251 D CB -0.128 40.664 40.800 -0.012 0.000 0.947 251 D HN 0.752 nan 8.370 nan 0.000 0.452 252 E N 0.341 120.521 120.200 -0.034 0.000 2.051 252 E HA -0.199 4.149 4.350 -0.003 0.000 0.192 252 E C 1.955 178.488 176.600 -0.112 0.000 0.991 252 E CA 0.865 57.200 56.400 -0.110 0.000 0.799 252 E CB -0.016 29.672 29.700 -0.020 0.000 0.748 252 E HN 0.170 nan 8.360 nan 0.000 0.449 253 N N 0.454 119.199 118.700 0.076 0.000 2.188 253 N HA -0.146 4.593 4.740 -0.003 0.000 0.184 253 N C 2.088 177.692 175.510 0.156 0.000 1.018 253 N CA 0.920 54.092 53.050 0.204 0.000 0.858 253 N CB -0.064 38.540 38.487 0.195 0.000 0.989 253 N HN 0.218 nan 8.380 nan 0.000 0.426 254 I N 1.272 121.892 120.570 0.084 0.000 2.208 254 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 254 I C 2.517 178.679 176.117 0.076 0.000 1.097 254 I CA 1.057 62.411 61.300 0.090 0.000 1.363 254 I CB -0.174 37.859 38.000 0.054 0.000 1.051 254 I HN 0.135 nan 8.210 nan 0.000 0.413 255 R N -0.307 120.177 120.500 -0.026 0.000 2.091 255 R HA -0.209 4.129 4.340 -0.003 0.000 0.238 255 R C 2.353 178.662 176.300 0.014 0.000 1.136 255 R CA 1.652 57.708 56.100 -0.073 0.000 0.959 255 R CB -0.602 29.571 30.300 -0.212 0.000 0.856 255 R HN 0.299 nan 8.270 nan 0.000 0.437 256 Y N 1.319 121.686 120.300 0.112 0.000 2.224 256 Y HA -0.171 4.377 4.550 -0.003 0.000 0.289 256 Y C 2.611 178.618 175.900 0.178 0.000 1.146 256 Y CA 0.932 59.109 58.100 0.129 0.000 1.182 256 Y CB -0.350 38.177 38.460 0.112 0.000 0.983 256 Y HN 0.038 nan 8.280 nan 0.000 0.524 257 Q N -0.091 119.930 119.800 0.368 0.000 2.119 257 Q HA -0.112 4.226 4.340 -0.003 0.000 0.201 257 Q C 2.482 178.780 176.000 0.496 0.000 0.972 257 Q CA 1.242 57.316 55.803 0.452 0.000 0.847 257 Q CB -0.545 28.440 28.738 0.412 0.000 0.903 257 Q HN 0.542 nan 8.270 nan 0.000 0.433 258 I N 0.544 121.296 120.570 0.302 0.000 2.179 258 I HA -0.283 3.885 4.170 -0.003 0.000 0.242 258 I C 2.307 178.503 176.117 0.131 0.000 1.088 258 I CA 1.081 62.472 61.300 0.152 0.000 1.357 258 I CB -0.345 37.617 38.000 -0.065 0.000 1.051 258 I HN 0.114 nan 8.210 nan 0.000 0.409 259 I N 0.277 120.956 120.570 0.183 0.000 2.179 259 I HA -0.288 3.880 4.170 -0.003 0.000 0.242 259 I C 2.576 178.859 176.117 0.275 0.000 1.088 259 I CA 1.619 63.066 61.300 0.246 0.000 1.357 259 I CB -0.678 37.508 38.000 0.309 0.000 1.051 259 I HN 0.261 nan 8.210 nan 0.000 0.409 260 T N 0.869 115.581 114.554 0.263 0.000 2.684 260 T HA -0.179 4.169 4.350 -0.003 0.000 0.267 260 T C 1.651 176.403 174.700 0.087 0.000 1.036 260 T CA 1.684 63.866 62.100 0.137 0.000 1.148 260 T CB -0.406 68.523 68.868 0.102 0.000 0.863 260 T HN 0.144 nan 8.240 nan 0.000 0.436 261 F N 0.814 120.901 119.950 0.227 0.000 2.259 261 F HA 0.151 4.676 4.527 -0.004 0.000 0.298 261 F C 2.092 178.040 175.800 0.246 0.000 1.088 261 F CA 0.533 58.685 58.000 0.253 0.000 1.358 261 F CB -0.505 38.714 39.000 0.364 0.000 1.040 261 F HN 0.073 nan 8.300 nan 0.000 0.505 262 L N -0.566 120.863 121.223 0.344 0.000 2.083 262 L HA -0.218 4.121 4.340 -0.003 0.000 0.209 262 L C 2.210 179.309 176.870 0.381 0.000 1.083 262 L CA 1.265 56.248 54.840 0.239 0.000 0.752 262 L CB -0.508 41.536 42.059 -0.024 0.000 0.899 262 L HN 0.161 nan 8.230 nan 0.000 0.433 263 I N -0.526 120.243 120.570 0.332 0.000 2.270 263 I HA -0.150 4.018 4.170 -0.003 0.000 0.239 263 I C 2.680 178.835 176.117 0.063 0.000 1.080 263 I CA 1.006 62.458 61.300 0.254 0.000 1.383 263 I CB -0.399 37.699 38.000 0.163 0.000 1.097 263 I HN 0.104 nan 8.210 nan 0.000 0.420 264 A N 0.708 123.522 122.820 -0.009 0.000 2.067 264 A HA -0.024 4.294 4.320 -0.003 0.000 0.219 264 A C 2.189 179.799 177.584 0.042 0.000 1.158 264 A CA 1.507 53.507 52.037 -0.062 0.000 0.661 264 A CB -1.089 17.849 19.000 -0.102 0.000 0.801 264 A HN 0.491 nan 8.150 nan 0.000 0.452 265 G N -1.767 107.107 108.800 0.124 0.000 2.920 265 G HA2 0.124 4.082 3.960 -0.003 0.000 0.208 265 G HA3 0.124 4.082 3.960 -0.003 0.000 0.208 265 G C 1.024 176.084 174.900 0.266 0.000 1.159 265 G CA 1.111 46.325 45.100 0.189 0.000 0.784 265 G HN 0.839 nan 8.290 nan 0.000 0.535 266 H N -1.438 117.718 119.070 0.144 0.000 3.049 266 H HA 0.062 4.617 4.556 -0.003 0.000 0.212 266 H C 1.727 177.121 175.328 0.110 0.000 0.894 266 H CA 0.799 56.931 56.048 0.140 0.000 0.968 266 H CB -0.119 29.703 29.762 0.099 0.000 1.271 266 H HN 0.214 nan 8.280 nan 0.000 0.531 267 E N 2.537 122.124 120.200 -1.021 0.000 2.085 267 E HA -0.132 4.216 4.350 -0.003 0.000 0.194 267 E C 2.055 178.539 176.600 -0.194 0.000 0.994 267 E CA 3.227 59.223 56.400 -0.673 0.000 0.801 267 E CB -0.413 29.009 29.700 -0.462 0.000 0.743 267 E HN 0.606 nan 8.360 nan 0.000 0.453 268 T N -3.420 111.086 114.554 -0.080 0.000 2.985 268 T HA -0.002 4.346 4.350 -0.003 0.000 0.266 268 T C 1.922 176.692 174.700 0.117 0.000 1.076 268 T CA 1.226 63.353 62.100 0.045 0.000 1.135 268 T CB -0.578 68.337 68.868 0.078 0.000 0.890 268 T HN 0.054 nan 8.240 nan 0.000 0.480 269 T N 2.652 117.289 114.554 0.138 0.000 2.904 269 T HA -0.068 4.281 4.350 -0.003 0.000 0.267 269 T C 2.447 177.249 174.700 0.171 0.000 1.059 269 T CA 1.430 63.648 62.100 0.198 0.000 1.137 269 T CB -0.471 68.547 68.868 0.249 0.000 0.879 269 T HN 0.718 nan 8.240 nan 0.000 0.467 270 S N 1.361 117.137 115.700 0.126 0.000 2.383 270 S HA 0.002 4.471 4.470 -0.003 0.000 0.227 270 S C 2.396 177.054 174.600 0.096 0.000 1.026 270 S CA 1.199 59.469 58.200 0.117 0.000 0.981 270 S CB -0.982 62.281 63.200 0.106 0.000 0.818 270 S HN 0.483 nan 8.310 nan 0.000 0.472 271 G N 1.851 110.709 108.800 0.096 0.000 2.402 271 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.216 271 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.216 271 G C 1.380 176.444 174.900 0.274 0.000 1.162 271 G CA 0.923 46.094 45.100 0.119 0.000 0.777 271 G HN 0.492 nan 8.290 nan 0.000 0.539 272 L N 0.499 121.897 121.223 0.293 0.000 2.017 272 L HA 0.076 4.415 4.340 -0.003 0.000 0.208 272 L C 2.656 179.708 176.870 0.303 0.000 1.073 272 L CA 1.481 56.523 54.840 0.337 0.000 0.745 272 L CB -0.585 41.630 42.059 0.259 0.000 0.894 272 L HN 0.201 nan 8.230 nan 0.000 0.432 273 L N -1.046 120.313 121.223 0.226 0.000 2.083 273 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 273 L C 2.473 179.461 176.870 0.197 0.000 1.083 273 L CA 1.400 56.361 54.840 0.201 0.000 0.752 273 L CB -0.541 41.620 42.059 0.170 0.000 0.899 273 L HN 0.275 nan 8.230 nan 0.000 0.433 274 S N -0.558 115.230 115.700 0.146 0.000 2.368 274 S HA -0.122 4.347 4.470 -0.003 0.000 0.224 274 S C 1.753 176.389 174.600 0.061 0.000 1.029 274 S CA 1.225 59.486 58.200 0.101 0.000 0.988 274 S CB -0.339 62.823 63.200 -0.063 0.000 0.838 274 S HN 0.223 nan 8.310 nan 0.000 0.462 275 F N 1.938 121.953 119.950 0.109 0.000 2.186 275 F HA 0.010 4.537 4.527 -0.001 0.000 0.299 275 F C 2.531 178.458 175.800 0.212 0.000 1.090 275 F CA 0.604 58.657 58.000 0.087 0.000 1.307 275 F CB -0.858 38.283 39.000 0.236 0.000 1.019 275 F HN 0.171 nan 8.300 nan 0.000 0.489 276 A N -0.267 122.811 122.820 0.429 0.000 1.902 276 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 276 A C 2.108 179.811 177.584 0.199 0.000 1.181 276 A CA 1.477 53.721 52.037 0.344 0.000 0.623 276 A CB -1.060 18.114 19.000 0.290 0.000 0.818 276 A HN 0.327 nan 8.150 nan 0.000 0.443 277 L N -1.474 119.862 121.223 0.187 0.000 2.093 277 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 277 L C 2.273 179.232 176.870 0.147 0.000 1.085 277 L CA 2.264 57.182 54.840 0.131 0.000 0.755 277 L CB -0.934 41.201 42.059 0.127 0.000 0.904 277 L HN 0.552 nan 8.230 nan 0.000 0.435 278 Y N -0.689 119.540 120.300 -0.118 0.000 2.097 278 Y HA -0.314 4.234 4.550 -0.004 0.000 0.282 278 Y C 2.139 177.787 175.900 -0.419 0.000 1.152 278 Y CA 2.066 59.775 58.100 -0.652 0.000 1.136 278 Y CB -0.620 37.183 38.460 -1.095 0.000 0.975 278 Y HN 0.182 nan 8.280 nan 0.000 0.498 279 F N 0.043 119.786 119.950 -0.345 0.000 2.216 279 F HA -0.190 4.336 4.527 -0.001 0.000 0.300 279 F C 2.219 177.661 175.800 -0.596 0.000 1.085 279 F CA 1.308 58.877 58.000 -0.717 0.000 1.326 279 F CB -0.805 37.348 39.000 -1.411 0.000 1.027 279 F HN 0.095 nan 8.300 nan 0.000 0.497 280 L N -0.283 120.839 121.223 -0.168 0.000 2.027 280 L HA -0.171 4.167 4.340 -0.003 0.000 0.206 280 L C 2.528 179.387 176.870 -0.018 0.000 1.074 280 L CA 1.311 56.144 54.840 -0.012 0.000 0.745 280 L CB -0.875 41.223 42.059 0.066 0.000 0.898 280 L HN 0.133 nan 8.230 nan 0.000 0.433 281 V N -3.436 116.442 119.914 -0.059 0.000 2.759 281 V HA -0.125 3.994 4.120 -0.003 0.000 0.256 281 V C 2.139 178.178 176.094 -0.093 0.000 1.080 281 V CA 1.236 63.527 62.300 -0.015 0.000 1.101 281 V CB -0.615 31.253 31.823 0.074 0.000 0.698 281 V HN 0.304 nan 8.190 nan 0.000 0.477 282 K N 1.073 121.328 120.400 -0.240 0.000 2.459 282 K HA 0.191 4.510 4.320 -0.003 0.000 0.193 282 K C 0.287 176.841 176.600 -0.077 0.000 1.030 282 K CA 0.261 56.413 56.287 -0.226 0.000 1.026 282 K CB -0.182 32.050 32.500 -0.446 0.000 0.809 282 K HN 0.577 nan 8.250 nan 0.000 0.504 283 N N 1.025 119.711 118.700 -0.022 0.000 2.790 283 N HA 0.143 4.882 4.740 -0.003 0.000 0.256 283 N C -2.419 173.126 175.510 0.058 0.000 1.409 283 N CA -1.154 51.934 53.050 0.064 0.000 0.799 283 N CB 1.805 40.409 38.487 0.195 0.000 1.170 283 N HN -0.196 nan 8.380 nan 0.000 0.507 284 P HA -0.183 nan 4.420 nan 0.000 0.217 284 P C 1.183 178.495 177.300 0.019 0.000 1.151 284 P CA 1.421 64.493 63.100 -0.047 0.000 0.849 284 P CB 0.260 31.863 31.700 -0.162 0.000 0.787 285 H N -1.388 117.749 119.070 0.112 0.000 2.389 285 H HA -0.019 4.535 4.556 -0.003 0.000 0.299 285 H C 1.979 177.389 175.328 0.137 0.000 1.081 285 H CA 0.964 57.074 56.048 0.104 0.000 1.345 285 H CB -1.013 28.803 29.762 0.089 0.000 1.393 285 H HN 0.003 nan 8.280 nan 0.000 0.520 286 V N 1.146 121.248 119.914 0.313 0.000 2.379 286 V HA -0.179 3.939 4.120 -0.003 0.000 0.245 286 V C 2.623 178.928 176.094 0.352 0.000 1.044 286 V CA 1.129 63.656 62.300 0.379 0.000 1.036 286 V CB -0.631 31.468 31.823 0.460 0.000 0.664 286 V HN 0.192 nan 8.190 nan 0.000 0.453 287 L N 0.293 121.674 121.223 0.265 0.000 2.042 287 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 287 L C 2.459 179.456 176.870 0.212 0.000 1.076 287 L CA 2.259 57.240 54.840 0.236 0.000 0.749 287 L CB -0.951 41.220 42.059 0.186 0.000 0.893 287 L HN 0.412 nan 8.230 nan 0.000 0.432 288 Q N -0.476 119.432 119.800 0.179 0.000 2.084 288 Q HA -0.300 4.038 4.340 -0.003 0.000 0.202 288 Q C 2.375 178.432 176.000 0.096 0.000 0.978 288 Q CA 2.226 58.112 55.803 0.138 0.000 0.844 288 Q CB -0.152 28.670 28.738 0.140 0.000 0.898 288 Q HN 0.587 nan 8.270 nan 0.000 0.426 289 K N -0.405 120.035 120.400 0.067 0.000 2.057 289 K HA -0.143 4.175 4.320 -0.003 0.000 0.207 289 K C 1.919 178.480 176.600 -0.066 0.000 1.049 289 K CA 1.211 57.435 56.287 -0.105 0.000 0.931 289 K CB -0.220 32.087 32.500 -0.322 0.000 0.714 289 K HN 0.267 nan 8.250 nan 0.000 0.440 290 A N 0.857 123.789 122.820 0.187 0.000 1.930 290 A HA -0.061 4.258 4.320 -0.003 0.000 0.217 290 A C 2.297 180.003 177.584 0.204 0.000 1.175 290 A CA 1.738 53.979 52.037 0.341 0.000 0.627 290 A CB -0.745 18.510 19.000 0.425 0.000 0.815 290 A HN 0.475 nan 8.150 nan 0.000 0.443 291 A N -0.188 122.736 122.820 0.173 0.000 1.930 291 A HA -0.128 4.191 4.320 -0.003 0.000 0.217 291 A C 1.876 179.511 177.584 0.085 0.000 1.175 291 A CA 1.540 53.662 52.037 0.143 0.000 0.627 291 A CB -0.458 18.632 19.000 0.151 0.000 0.815 291 A HN 0.633 nan 8.150 nan 0.000 0.443 292 E N -0.561 119.673 120.200 0.058 0.000 2.110 292 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 292 E C 2.027 178.641 176.600 0.023 0.000 0.988 292 E CA 1.229 57.643 56.400 0.023 0.000 0.804 292 E CB -0.115 29.582 29.700 -0.005 0.000 0.745 292 E HN 0.824 nan 8.360 nan 0.000 0.458 293 E N 0.657 120.880 120.200 0.037 0.000 2.072 293 E HA -0.185 4.163 4.350 -0.003 0.000 0.191 293 E C 2.049 178.685 176.600 0.059 0.000 0.985 293 E CA 0.927 57.358 56.400 0.052 0.000 0.801 293 E CB -0.046 29.713 29.700 0.099 0.000 0.750 293 E HN 0.214 nan 8.360 nan 0.000 0.452 294 A N 1.178 124.044 122.820 0.077 0.000 1.902 294 A HA -0.105 4.214 4.320 -0.003 0.000 0.217 294 A C 2.375 179.972 177.584 0.023 0.000 1.181 294 A CA 1.804 53.879 52.037 0.063 0.000 0.623 294 A CB -0.720 18.334 19.000 0.090 0.000 0.818 294 A HN 0.417 nan 8.150 nan 0.000 0.443 295 A N -0.556 122.272 122.820 0.013 0.000 1.930 295 A HA -0.108 4.210 4.320 -0.003 0.000 0.217 295 A C 2.235 179.814 177.584 -0.008 0.000 1.175 295 A CA 1.598 53.626 52.037 -0.015 0.000 0.627 295 A CB -0.429 18.563 19.000 -0.014 0.000 0.815 295 A HN 0.543 nan 8.150 nan 0.000 0.443 296 R N -0.634 119.869 120.500 0.005 0.000 2.092 296 R HA -0.049 4.290 4.340 -0.003 0.000 0.231 296 R C 1.727 178.033 176.300 0.010 0.000 1.119 296 R CA 1.693 57.797 56.100 0.006 0.000 0.970 296 R CB -0.150 30.155 30.300 0.008 0.000 0.864 296 R HN 0.324 nan 8.270 nan 0.000 0.440 297 V N 0.761 120.685 119.914 0.017 0.000 2.500 297 V HA -0.007 4.111 4.120 -0.003 0.000 0.243 297 V C 1.188 177.293 176.094 0.018 0.000 1.039 297 V CA 0.755 63.067 62.300 0.020 0.000 1.053 297 V CB 0.020 31.860 31.823 0.030 0.000 0.695 297 V HN 0.211 nan 8.190 nan 0.000 0.463 298 L N 2.306 123.539 121.223 0.015 0.000 2.423 298 L HA 0.128 4.466 4.340 -0.003 0.000 0.249 298 L C 1.223 178.094 176.870 0.002 0.000 1.276 298 L CA -0.110 54.739 54.840 0.016 0.000 1.199 298 L CB 0.390 42.458 42.059 0.016 0.000 1.407 298 L HN 0.292 nan 8.230 nan 0.000 0.410 299 V N -3.690 116.230 119.914 0.009 0.000 3.541 299 V HA 0.129 4.248 4.120 -0.003 0.000 0.267 299 V C 0.669 176.770 176.094 0.012 0.000 1.213 299 V CA 0.346 62.649 62.300 0.005 0.000 1.149 299 V CB -0.365 31.462 31.823 0.006 0.000 0.822 299 V HN 0.415 nan 8.190 nan 0.000 0.462 300 D N 0.704 121.119 120.400 0.026 0.000 2.385 300 D HA 0.377 5.015 4.640 -0.003 0.000 0.254 300 D C -1.816 174.513 176.300 0.047 0.000 1.053 300 D CA -1.832 52.188 54.000 0.034 0.000 0.992 300 D CB 1.511 42.336 40.800 0.042 0.000 1.145 300 D HN -0.048 nan 8.370 nan 0.000 0.523 301 P HA -0.126 nan 4.420 nan 0.000 0.216 301 P C 0.153 177.503 177.300 0.083 0.000 1.150 301 P CA 1.281 64.418 63.100 0.062 0.000 0.843 301 P CB 0.287 32.012 31.700 0.043 0.000 0.787 302 V N -7.663 112.300 119.914 0.081 0.000 3.078 302 V HA 0.645 4.763 4.120 -0.003 0.000 0.311 302 V C -3.029 173.136 176.094 0.117 0.000 1.138 302 V CA -3.103 59.255 62.300 0.096 0.000 1.007 302 V CB 1.485 33.354 31.823 0.077 0.000 1.045 302 V HN -0.319 nan 8.190 nan 0.000 0.432 303 P HA 0.371 nan 4.420 nan 0.000 0.275 303 P C -0.233 177.233 177.300 0.276 0.000 1.228 303 P CA 0.082 63.285 63.100 0.171 0.000 0.786 303 P CB 0.808 32.605 31.700 0.162 0.000 0.927 304 S N 1.779 117.567 115.700 0.147 0.000 2.672 304 S HA 0.207 4.675 4.470 -0.003 0.000 0.276 304 S C 0.897 175.395 174.600 -0.170 0.000 1.207 304 S CA -0.372 57.853 58.200 0.042 0.000 1.002 304 S CB 0.284 63.499 63.200 0.026 0.000 0.998 304 S HN 0.481 nan 8.310 nan 0.000 0.542 305 Y N 1.590 121.494 120.300 -0.660 0.000 2.128 305 Y HA -0.167 4.380 4.550 -0.004 0.000 0.284 305 Y C 2.460 178.302 175.900 -0.096 0.000 1.154 305 Y CA 2.361 60.135 58.100 -0.544 0.000 1.149 305 Y CB -0.336 37.860 38.460 -0.440 0.000 0.976 305 Y HN 0.778 nan 8.280 nan 0.000 0.505 306 K N 0.537 120.953 120.400 0.027 0.000 2.057 306 K HA -0.217 4.101 4.320 -0.003 0.000 0.207 306 K C 2.081 178.657 176.600 -0.041 0.000 1.049 306 K CA 2.029 58.319 56.287 0.004 0.000 0.931 306 K CB -0.343 32.191 32.500 0.057 0.000 0.714 306 K HN 0.503 nan 8.250 nan 0.000 0.440 307 Q N -0.555 119.232 119.800 -0.021 0.000 2.124 307 Q HA -0.120 4.218 4.340 -0.003 0.000 0.202 307 Q C 1.955 177.938 176.000 -0.027 0.000 0.977 307 Q CA 1.629 57.428 55.803 -0.006 0.000 0.850 307 Q CB -0.008 28.743 28.738 0.022 0.000 0.901 307 Q HN 0.118 nan 8.270 nan 0.000 0.429 308 V N 1.118 120.994 119.914 -0.063 0.000 2.407 308 V HA -0.233 3.885 4.120 -0.003 0.000 0.248 308 V C 1.951 177.975 176.094 -0.117 0.000 1.055 308 V CA 1.453 63.682 62.300 -0.118 0.000 1.049 308 V CB -0.374 31.286 31.823 -0.272 0.000 0.662 308 V HN 0.250 nan 8.190 nan 0.000 0.455 309 K N -0.128 120.191 120.400 -0.134 0.000 2.283 309 K HA -0.076 4.242 4.320 -0.003 0.000 0.202 309 K C 1.930 178.514 176.600 -0.026 0.000 1.048 309 K CA 0.799 57.035 56.287 -0.085 0.000 0.948 309 K CB -0.223 32.211 32.500 -0.110 0.000 0.742 309 K HN 0.446 nan 8.250 nan 0.000 0.458 310 Q N 0.080 119.870 119.800 -0.017 0.000 2.403 310 Q HA 0.130 4.468 4.340 -0.003 0.000 0.203 310 Q C 0.609 176.626 176.000 0.029 0.000 0.932 310 Q CA 0.151 55.961 55.803 0.012 0.000 0.945 310 Q CB 0.273 29.020 28.738 0.014 0.000 1.045 310 Q HN 0.272 nan 8.270 nan 0.000 0.511 311 L N 1.934 123.171 121.223 0.022 0.000 2.437 311 L HA 0.045 4.383 4.340 -0.003 0.000 0.243 311 L C 1.271 178.182 176.870 0.068 0.000 1.346 311 L CA -0.284 54.587 54.840 0.051 0.000 1.233 311 L CB 0.059 42.141 42.059 0.039 0.000 1.436 311 L HN -0.189 nan 8.230 nan 0.000 0.416 312 K N 0.425 120.875 120.400 0.084 0.000 2.026 312 K HA -0.222 4.096 4.320 -0.003 0.000 0.208 312 K C 1.756 178.429 176.600 0.121 0.000 1.048 312 K CA 1.617 57.959 56.287 0.092 0.000 0.929 312 K CB -0.372 32.186 32.500 0.096 0.000 0.713 312 K HN 0.385 nan 8.250 nan 0.000 0.439 313 Y N 1.816 122.141 120.300 0.042 0.000 2.242 313 Y HA -0.186 4.362 4.550 -0.003 0.000 0.291 313 Y C 2.180 178.116 175.900 0.061 0.000 1.137 313 Y CA 0.825 58.955 58.100 0.051 0.000 1.181 313 Y CB -0.177 38.318 38.460 0.058 0.000 0.989 313 Y HN -0.231 nan 8.280 nan 0.000 0.527 314 V N -0.350 119.643 119.914 0.132 0.000 2.392 314 V HA -0.296 3.823 4.120 -0.003 0.000 0.249 314 V C 2.584 178.674 176.094 -0.007 0.000 1.059 314 V CA 1.905 64.248 62.300 0.070 0.000 1.051 314 V CB -1.542 30.343 31.823 0.103 0.000 0.658 314 V HN 0.603 nan 8.190 nan 0.000 0.455 315 G N -0.641 108.154 108.800 -0.008 0.000 2.422 315 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.218 315 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.218 315 G C 1.609 176.437 174.900 -0.120 0.000 1.146 315 G CA 1.105 46.188 45.100 -0.029 0.000 0.769 315 G HN 0.456 nan 8.290 nan 0.000 0.547 316 M N -0.066 119.423 119.600 -0.185 0.000 2.175 316 M HA -0.008 4.470 4.480 -0.003 0.000 0.264 316 M C 2.639 178.715 176.300 -0.372 0.000 1.063 316 M CA 0.654 55.778 55.300 -0.293 0.000 1.119 316 M CB -0.200 32.239 32.600 -0.269 0.000 1.377 316 M HN 0.092 nan 8.290 nan 0.000 0.415 317 V N 0.857 120.574 119.914 -0.328 0.000 2.343 317 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 317 V C 2.255 178.372 176.094 0.038 0.000 1.051 317 V CA 1.681 63.914 62.300 -0.113 0.000 1.036 317 V CB -0.542 31.309 31.823 0.047 0.000 0.654 317 V HN 0.452 nan 8.190 nan 0.000 0.451 318 L N -0.055 121.170 121.223 0.003 0.000 2.056 318 L HA -0.139 4.199 4.340 -0.003 0.000 0.207 318 L C 2.414 179.267 176.870 -0.028 0.000 1.078 318 L CA 1.352 56.232 54.840 0.066 0.000 0.749 318 L CB -0.692 41.419 42.059 0.086 0.000 0.901 318 L HN 0.357 nan 8.230 nan 0.000 0.433 319 N N -0.098 118.446 118.700 -0.261 0.000 2.244 319 N HA -0.205 4.533 4.740 -0.003 0.000 0.183 319 N C 1.826 176.960 175.510 -0.627 0.000 1.016 319 N CA 1.068 53.797 53.050 -0.536 0.000 0.866 319 N CB -0.026 37.693 38.487 -1.281 0.000 0.980 319 N HN 0.298 nan 8.380 nan 0.000 0.430 320 E N 0.855 120.743 120.200 -0.521 0.000 2.208 320 E HA 0.070 4.419 4.350 -0.003 0.000 0.193 320 E C 1.682 178.218 176.600 -0.106 0.000 0.988 320 E CA 0.857 57.037 56.400 -0.367 0.000 0.828 320 E CB -0.136 29.107 29.700 -0.762 0.000 0.763 320 E HN 0.286 nan 8.360 nan 0.000 0.478 321 A N 0.283 123.206 122.820 0.172 0.000 1.929 321 A HA -0.044 4.274 4.320 -0.003 0.000 0.216 321 A C 2.169 179.852 177.584 0.166 0.000 1.176 321 A CA 0.996 53.241 52.037 0.346 0.000 0.628 321 A CB -0.564 18.723 19.000 0.478 0.000 0.816 321 A HN 0.330 nan 8.150 nan 0.000 0.444 322 L N -1.019 120.266 121.223 0.103 0.000 2.201 322 L HA -0.138 4.201 4.340 -0.003 0.000 0.212 322 L C 2.734 179.655 176.870 0.084 0.000 1.105 322 L CA 1.351 56.228 54.840 0.061 0.000 0.775 322 L CB -0.403 41.670 42.059 0.024 0.000 0.913 322 L HN 0.460 nan 8.230 nan 0.000 0.440 323 R N 0.598 121.133 120.500 0.058 0.000 2.070 323 R HA -0.154 4.185 4.340 -0.003 0.000 0.233 323 R C 2.320 178.536 176.300 -0.140 0.000 1.137 323 R CA 1.496 57.523 56.100 -0.120 0.000 0.945 323 R CB -0.188 29.895 30.300 -0.361 0.000 0.845 323 R HN 0.270 nan 8.270 nan 0.000 0.430 324 L N -1.384 119.682 121.223 -0.261 0.000 2.072 324 L HA -0.078 4.260 4.340 -0.003 0.000 0.205 324 L C 0.513 176.883 176.870 -0.833 0.000 1.079 324 L CA 0.968 55.503 54.840 -0.508 0.000 0.752 324 L CB -0.040 41.774 42.059 -0.409 0.000 0.906 324 L HN 0.279 nan 8.230 nan 0.000 0.436 325 W N 0.255 121.441 121.300 -0.191 0.000 2.104 325 W HA 0.276 4.936 4.660 -0.000 0.000 0.291 325 W C -2.227 174.080 176.519 -0.353 0.000 0.936 325 W CA -1.799 55.266 57.345 -0.467 0.000 1.856 325 W CB 0.518 29.168 29.460 -1.350 0.000 2.036 325 W HN -0.196 nan 8.180 nan 0.000 0.393 326 P HA -0.033 nan 4.420 nan 0.000 0.262 326 P C 1.088 178.419 177.300 0.051 0.000 1.199 326 P CA 0.781 63.878 63.100 -0.006 0.000 0.763 326 P CB 1.282 32.954 31.700 -0.046 0.000 0.790 327 T N -0.046 114.555 114.554 0.079 0.000 2.962 327 T HA -0.002 4.346 4.350 -0.003 0.000 0.270 327 T C 0.879 175.639 174.700 0.100 0.000 1.088 327 T CA 0.485 62.674 62.100 0.148 0.000 1.127 327 T CB -0.237 68.748 68.868 0.195 0.000 0.883 327 T HN 0.186 nan 8.240 nan 0.000 0.493 328 V N 4.648 124.600 119.914 0.064 0.000 2.294 328 V HA 0.279 4.397 4.120 -0.003 0.000 0.272 328 V C -1.348 174.784 176.094 0.063 0.000 1.027 328 V CA -1.741 60.610 62.300 0.086 0.000 0.823 328 V CB 1.422 33.325 31.823 0.134 0.000 1.030 328 V HN 0.250 nan 8.190 nan 0.000 0.457 329 P HA 0.199 nan 4.420 nan 0.000 0.245 329 P C 0.160 177.460 177.300 -0.000 0.000 1.212 329 P CA 0.600 63.722 63.100 0.036 0.000 0.774 329 P CB 0.823 32.568 31.700 0.074 0.000 0.999 330 A N -0.360 122.480 122.820 0.032 0.000 2.601 330 A HA 0.674 4.992 4.320 -0.003 0.000 0.291 330 A C -1.531 176.103 177.584 0.084 0.000 1.075 330 A CA -0.700 51.318 52.037 -0.033 0.000 0.671 330 A CB 0.597 19.560 19.000 -0.062 0.000 1.277 330 A HN 0.077 nan 8.150 nan 0.000 0.417 331 F N -0.894 118.980 119.950 -0.125 0.000 2.643 331 F HA 0.903 5.427 4.527 -0.006 0.000 0.314 331 F C -0.233 175.459 175.800 -0.180 0.000 1.096 331 F CA -0.779 57.135 58.000 -0.143 0.000 0.953 331 F CB 1.529 40.433 39.000 -0.160 0.000 1.345 331 F HN 0.659 nan 8.300 nan 0.000 0.468 332 S N 1.396 117.104 115.700 0.013 0.000 2.566 332 S HA 0.909 5.377 4.470 -0.003 0.000 0.298 332 S C -1.302 173.291 174.600 -0.012 0.000 1.083 332 S CA -0.552 57.583 58.200 -0.107 0.000 0.978 332 S CB 1.257 64.385 63.200 -0.121 0.000 1.073 332 S HN 0.717 nan 8.310 nan 0.000 0.491 333 L N 2.944 124.139 121.223 -0.048 0.000 2.359 333 L HA 0.671 5.009 4.340 -0.003 0.000 0.256 333 L C -1.495 175.455 176.870 0.133 0.000 1.026 333 L CA -1.109 53.740 54.840 0.015 0.000 0.828 333 L CB 2.080 44.085 42.059 -0.090 0.000 1.406 333 L HN 0.839 nan 8.230 nan 0.000 0.413 334 Y N -0.236 120.156 120.300 0.154 0.000 2.512 334 Y HA 0.861 5.411 4.550 0.001 0.000 0.348 334 Y C -0.366 175.685 175.900 0.252 0.000 0.990 334 Y CA -1.461 56.742 58.100 0.171 0.000 1.033 334 Y CB 1.449 39.986 38.460 0.129 0.000 1.259 334 Y HN 0.581 nan 8.280 nan 0.000 0.461 335 A N 3.765 126.759 122.820 0.290 0.000 2.451 335 A HA 0.256 4.574 4.320 -0.003 0.000 0.266 335 A C 0.631 178.181 177.584 -0.057 0.000 1.119 335 A CA -0.539 51.481 52.037 -0.028 0.000 0.786 335 A CB 0.197 19.219 19.000 0.037 0.000 1.061 335 A HN 0.986 nan 8.150 nan 0.000 0.503 336 K N 0.848 121.084 120.400 -0.274 0.000 2.211 336 K HA -0.027 4.291 4.320 -0.003 0.000 0.203 336 K C 0.194 176.749 176.600 -0.075 0.000 1.050 336 K CA 1.092 57.305 56.287 -0.123 0.000 0.945 336 K CB 0.114 32.495 32.500 -0.198 0.000 0.732 336 K HN 0.756 nan 8.250 nan 0.000 0.451 337 E N 0.102 120.218 120.200 -0.141 0.000 2.449 337 E HA 0.154 4.502 4.350 -0.003 0.000 0.278 337 E C -1.426 175.116 176.600 -0.098 0.000 0.992 337 E CA -0.728 55.615 56.400 -0.094 0.000 0.807 337 E CB 1.088 30.730 29.700 -0.098 0.000 1.350 337 E HN -0.079 nan 8.360 nan 0.000 0.462 338 D N 0.896 121.263 120.400 -0.055 0.000 2.472 338 D HA 0.297 4.935 4.640 -0.003 0.000 0.237 338 D C 0.013 176.280 176.300 -0.055 0.000 1.141 338 D CA 0.983 54.963 54.000 -0.035 0.000 0.875 338 D CB 0.758 41.547 40.800 -0.018 0.000 1.192 338 D HN 0.254 nan 8.370 nan 0.000 0.450 339 T N -0.199 114.337 114.554 -0.031 0.000 2.733 339 T HA 0.399 4.747 4.350 -0.003 0.000 0.312 339 T C -1.743 172.980 174.700 0.038 0.000 1.590 339 T CA -0.651 61.432 62.100 -0.028 0.000 1.005 339 T CB 0.878 69.675 68.868 -0.118 0.000 1.528 339 T HN -0.008 nan 8.240 nan 0.000 0.496 340 V N 2.934 122.879 119.914 0.052 0.000 2.495 340 V HA 0.660 4.779 4.120 -0.003 0.000 0.298 340 V C -0.424 175.747 176.094 0.129 0.000 1.031 340 V CA -0.791 61.559 62.300 0.083 0.000 0.871 340 V CB 1.427 33.275 31.823 0.042 0.000 0.988 340 V HN 0.789 nan 8.190 nan 0.000 0.432 341 L N 4.583 125.915 121.223 0.182 0.000 2.275 341 L HA 0.751 5.089 4.340 -0.003 0.000 0.288 341 L C 1.063 178.049 176.870 0.193 0.000 1.046 341 L CA 1.234 56.197 54.840 0.205 0.000 0.805 341 L CB 0.964 43.150 42.059 0.210 0.000 1.193 341 L HN 0.942 nan 8.230 nan 0.000 0.426 342 G N 3.290 112.171 108.800 0.135 0.000 2.203 342 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.263 342 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.263 342 G C 1.031 175.949 174.900 0.031 0.000 1.012 342 G CA 0.619 45.780 45.100 0.102 0.000 0.749 342 G HN 1.995 nan 8.290 nan 0.000 0.512 343 G N -1.199 107.610 108.800 0.016 0.000 2.166 343 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.260 343 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.260 343 G C 0.572 175.409 174.900 -0.106 0.000 0.986 343 G CA 1.493 46.576 45.100 -0.029 0.000 0.683 343 G HN 1.117 nan 8.290 nan 0.000 0.527 344 E N -2.188 117.892 120.200 -0.200 0.000 2.576 344 E HA 0.238 4.587 4.350 -0.003 0.000 0.214 344 E C -0.492 175.776 176.600 -0.553 0.000 0.859 344 E CA -0.139 55.985 56.400 -0.459 0.000 1.399 344 E CB 0.693 29.912 29.700 -0.802 0.000 1.374 344 E HN 0.457 nan 8.360 nan 0.000 0.718 345 Y N 1.626 121.942 120.300 0.025 0.000 2.464 345 Y HA 0.377 4.924 4.550 -0.005 0.000 0.326 345 Y C -2.566 173.356 175.900 0.036 0.000 0.969 345 Y CA -3.333 54.783 58.100 0.028 0.000 1.270 345 Y CB 0.895 39.369 38.460 0.023 0.000 1.103 345 Y HN -0.137 nan 8.280 nan 0.000 0.491 346 P HA 0.201 nan 4.420 nan 0.000 0.271 346 P C -0.686 176.680 177.300 0.110 0.000 1.220 346 P CA 0.142 63.300 63.100 0.097 0.000 0.768 346 P CB 0.841 32.577 31.700 0.060 0.000 0.848 347 L N 2.518 123.801 121.223 0.099 0.000 2.362 347 L HA 0.459 4.797 4.340 -0.003 0.000 0.271 347 L C 0.569 177.476 176.870 0.061 0.000 1.002 347 L CA -0.816 54.082 54.840 0.098 0.000 0.818 347 L CB 2.052 44.202 42.059 0.150 0.000 1.298 347 L HN 0.263 nan 8.230 nan 0.000 0.420 348 E N 1.468 121.701 120.200 0.054 0.000 2.248 348 E HA 0.209 4.557 4.350 -0.003 0.000 0.272 348 E C -0.706 175.916 176.600 0.037 0.000 1.008 348 E CA -0.902 55.518 56.400 0.033 0.000 0.856 348 E CB 1.944 31.661 29.700 0.028 0.000 1.120 348 E HN 0.324 nan 8.360 nan 0.000 0.397 349 K N 0.575 120.985 120.400 0.017 0.000 2.530 349 K HA -0.077 4.242 4.320 -0.003 0.000 0.280 349 K C 0.715 177.347 176.600 0.054 0.000 1.004 349 K CA 1.283 57.586 56.287 0.026 0.000 1.071 349 K CB -0.109 32.393 32.500 0.003 0.000 0.876 349 K HN 0.754 nan 8.250 nan 0.000 0.487 350 G N 3.022 111.898 108.800 0.126 0.000 2.213 350 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.236 350 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.236 350 G C -0.364 174.614 174.900 0.131 0.000 0.991 350 G CA 0.127 45.298 45.100 0.118 0.000 0.629 350 G HN 0.741 nan 8.290 nan 0.000 0.517 351 D N 1.931 122.405 120.400 0.124 0.000 2.488 351 D HA 0.412 5.050 4.640 -0.003 0.000 0.238 351 D C 0.789 177.170 176.300 0.134 0.000 1.138 351 D CA 0.569 54.631 54.000 0.103 0.000 0.873 351 D CB 0.568 41.425 40.800 0.095 0.000 1.183 351 D HN 0.587 nan 8.370 nan 0.000 0.458 352 E N 1.225 121.465 120.200 0.067 0.000 2.242 352 E HA 0.562 4.910 4.350 -0.003 0.000 0.275 352 E C -0.367 176.178 176.600 -0.091 0.000 1.002 352 E CA -0.687 55.730 56.400 0.028 0.000 0.841 352 E CB 1.513 31.211 29.700 -0.004 0.000 1.109 352 E HN 0.261 nan 8.360 nan 0.000 0.394 353 L N 2.198 123.322 121.223 -0.164 0.000 2.388 353 L HA 0.533 4.871 4.340 -0.003 0.000 0.264 353 L C -0.700 175.919 176.870 -0.418 0.000 0.998 353 L CA -0.987 53.662 54.840 -0.319 0.000 0.817 353 L CB 1.636 43.474 42.059 -0.368 0.000 1.338 353 L HN 0.373 nan 8.230 nan 0.000 0.414 354 M N 2.701 121.943 119.600 -0.596 0.000 2.321 354 M HA 0.406 4.885 4.480 -0.003 0.000 0.315 354 M C -0.828 175.118 176.300 -0.588 0.000 1.052 354 M CA -0.645 54.264 55.300 -0.653 0.000 0.936 354 M CB 2.205 34.169 32.600 -1.061 0.000 1.639 354 M HN 0.160 nan 8.290 nan 0.000 0.433 355 V N 4.780 124.305 119.914 -0.649 0.000 2.364 355 V HA 0.242 4.360 4.120 -0.003 0.000 0.272 355 V C -0.204 175.612 176.094 -0.464 0.000 1.036 355 V CA -0.677 61.218 62.300 -0.674 0.000 0.880 355 V CB 1.403 32.484 31.823 -1.236 0.000 0.991 355 V HN 0.626 nan 8.190 nan 0.000 0.460 356 L N 7.009 128.073 121.223 -0.263 0.000 2.328 356 L HA 0.404 4.742 4.340 -0.003 0.000 0.280 356 L C 1.033 177.781 176.870 -0.203 0.000 1.111 356 L CA 0.597 55.353 54.840 -0.139 0.000 0.909 356 L CB 0.134 42.183 42.059 -0.018 0.000 1.277 356 L HN 0.588 nan 8.230 nan 0.000 0.433 357 I N 4.922 125.342 120.570 -0.251 0.000 2.208 357 I HA -0.173 3.995 4.170 -0.003 0.000 0.245 357 I C -0.582 175.245 176.117 -0.483 0.000 1.097 357 I CA 1.026 62.091 61.300 -0.392 0.000 1.363 357 I CB -1.167 36.630 38.000 -0.339 0.000 1.051 357 I HN 0.514 nan 8.210 nan 0.000 0.413 358 P HA -0.146 nan 4.420 nan 0.000 0.218 358 P C 1.592 178.752 177.300 -0.234 0.000 1.149 358 P CA 1.147 64.065 63.100 -0.305 0.000 0.817 358 P CB -0.007 31.512 31.700 -0.302 0.000 0.785 359 Q N -0.910 118.794 119.800 -0.159 0.000 2.096 359 Q HA -0.056 4.282 4.340 -0.003 0.000 0.197 359 Q C 2.121 178.101 176.000 -0.033 0.000 0.964 359 Q CA 0.856 56.611 55.803 -0.080 0.000 0.838 359 Q CB -1.266 27.455 28.738 -0.029 0.000 0.906 359 Q HN 0.228 nan 8.270 nan 0.000 0.444 360 L N 0.642 121.826 121.223 -0.064 0.000 2.043 360 L HA -0.200 4.138 4.340 -0.003 0.000 0.212 360 L C 1.766 178.779 176.870 0.238 0.000 1.075 360 L CA 1.955 56.821 54.840 0.042 0.000 0.752 360 L CB -0.635 41.402 42.059 -0.038 0.000 0.891 360 L HN 0.303 nan 8.230 nan 0.000 0.432 361 H N -1.211 117.883 119.070 0.040 0.000 2.563 361 H HA 0.083 4.636 4.556 -0.004 0.000 0.272 361 H C 1.017 176.168 175.328 -0.294 0.000 1.005 361 H CA 0.115 56.118 56.048 -0.076 0.000 1.171 361 H CB 0.158 29.813 29.762 -0.179 0.000 1.351 361 H HN 0.349 nan 8.280 nan 0.000 0.602 362 R N 0.657 121.159 120.500 0.003 0.000 2.546 362 R HA 0.017 4.356 4.340 -0.003 0.000 0.320 362 R C -0.362 176.009 176.300 0.119 0.000 1.021 362 R CA -0.216 55.868 56.100 -0.028 0.000 1.088 362 R CB 0.591 30.843 30.300 -0.079 0.000 1.278 362 R HN 0.113 nan 8.270 nan 0.000 0.557 363 D N 1.621 122.184 120.400 0.271 0.000 2.342 363 D HA -0.002 4.636 4.640 -0.003 0.000 0.260 363 D C 0.471 176.921 176.300 0.249 0.000 1.278 363 D CA 0.362 54.501 54.000 0.232 0.000 0.910 363 D CB 0.922 41.856 40.800 0.225 0.000 1.079 363 D HN 0.014 nan 8.370 nan 0.000 0.496 364 K N 1.260 121.745 120.400 0.142 0.000 2.280 364 K HA -0.114 4.205 4.320 -0.003 0.000 0.202 364 K C 1.887 178.524 176.600 0.061 0.000 1.047 364 K CA 1.322 57.676 56.287 0.112 0.000 0.942 364 K CB 0.040 32.581 32.500 0.068 0.000 0.739 364 K HN 0.512 nan 8.250 nan 0.000 0.457 365 T N -0.942 113.635 114.554 0.038 0.000 3.035 365 T HA -0.017 4.332 4.350 -0.003 0.000 0.268 365 T C 1.650 176.305 174.700 -0.074 0.000 1.109 365 T CA 0.604 62.698 62.100 -0.010 0.000 1.119 365 T CB -0.003 68.862 68.868 -0.005 0.000 0.900 365 T HN -0.046 nan 8.240 nan 0.000 0.503 366 I N -1.084 119.417 120.570 -0.115 0.000 2.899 366 I HA 0.254 4.422 4.170 -0.003 0.000 0.257 366 I C 1.609 177.428 176.117 -0.497 0.000 1.115 366 I CA 0.387 61.464 61.300 -0.372 0.000 1.451 366 I CB -0.952 36.712 38.000 -0.561 0.000 1.251 366 I HN 0.332 nan 8.210 nan 0.000 0.456 367 W N 1.692 122.950 121.300 -0.071 0.000 3.114 367 W HA 0.462 5.126 4.660 0.007 0.000 0.279 367 W C 1.275 177.738 176.519 -0.092 0.000 1.277 367 W CA 0.845 58.125 57.345 -0.109 0.000 1.630 367 W CB -0.074 29.317 29.460 -0.114 0.000 1.087 367 W HN 0.258 nan 8.180 nan 0.000 0.637 368 G N 0.897 109.753 108.800 0.094 0.000 2.710 368 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.668 368 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.668 368 G C 0.127 175.069 174.900 0.070 0.000 1.320 368 G CA -0.200 44.931 45.100 0.052 0.000 0.860 368 G HN 0.037 nan 8.290 nan 0.000 0.538 369 D N 0.353 120.779 120.400 0.042 0.000 2.269 369 D HA -0.018 4.621 4.640 -0.003 0.000 0.208 369 D C 1.670 177.991 176.300 0.035 0.000 0.963 369 D CA 1.436 55.459 54.000 0.038 0.000 0.864 369 D CB -0.101 40.715 40.800 0.026 0.000 0.936 369 D HN 0.631 nan 8.370 nan 0.000 0.505 370 D N 1.022 121.441 120.400 0.031 0.000 2.663 370 D HA -0.074 4.564 4.640 -0.003 0.000 0.243 370 D C 1.770 178.071 176.300 0.001 0.000 1.218 370 D CA -0.077 53.935 54.000 0.020 0.000 0.846 370 D CB -0.518 40.293 40.800 0.017 0.000 1.014 370 D HN 0.108 nan 8.370 nan 0.000 0.476 371 V N -2.328 117.587 119.914 0.002 0.000 2.688 371 V HA -0.173 3.945 4.120 -0.003 0.000 0.256 371 V C 1.635 177.672 176.094 -0.095 0.000 1.084 371 V CA 1.236 63.501 62.300 -0.059 0.000 1.103 371 V CB -0.444 31.354 31.823 -0.043 0.000 0.688 371 V HN 0.057 nan 8.190 nan 0.000 0.480 372 E N 0.092 120.272 120.200 -0.033 0.000 2.478 372 E HA 0.107 4.456 4.350 -0.003 0.000 0.194 372 E C 0.584 177.206 176.600 0.036 0.000 1.045 372 E CA 0.075 56.473 56.400 -0.003 0.000 0.868 372 E CB 0.044 29.770 29.700 0.044 0.000 0.885 372 E HN 0.705 nan 8.360 nan 0.000 0.505 373 E N 0.303 120.512 120.200 0.015 0.000 2.343 373 E HA 0.103 4.451 4.350 -0.003 0.000 0.269 373 E C -0.531 176.074 176.600 0.008 0.000 1.047 373 E CA -0.502 55.929 56.400 0.052 0.000 0.874 373 E CB 0.570 30.296 29.700 0.042 0.000 1.033 373 E HN -0.059 nan 8.360 nan 0.000 0.409 374 F N 2.873 122.767 119.950 -0.092 0.000 2.368 374 F HA 0.228 4.755 4.527 -0.001 0.000 0.362 374 F C 0.356 176.114 175.800 -0.070 0.000 1.137 374 F CA -0.331 57.551 58.000 -0.196 0.000 1.161 374 F CB 0.334 39.209 39.000 -0.209 0.000 1.265 374 F HN 0.190 nan 8.300 nan 0.000 0.530 375 R N 7.820 128.050 120.500 -0.451 0.000 2.576 375 R HA 0.338 4.676 4.340 -0.003 0.000 0.283 375 R C -2.409 173.686 176.300 -0.342 0.000 1.493 375 R CA -1.581 54.361 56.100 -0.263 0.000 1.170 375 R CB 1.115 31.350 30.300 -0.108 0.000 1.189 375 R HN 0.293 nan 8.270 nan 0.000 0.542 376 P HA -0.155 nan 4.420 nan 0.000 0.218 376 P C 0.189 177.438 177.300 -0.085 0.000 1.146 376 P CA 1.075 63.968 63.100 -0.345 0.000 0.813 376 P CB 0.384 31.735 31.700 -0.582 0.000 0.778 377 E N -0.691 119.508 120.200 -0.003 0.000 2.331 377 E HA -0.164 4.184 4.350 -0.003 0.000 0.199 377 E C 1.818 178.407 176.600 -0.018 0.000 1.008 377 E CA 0.757 57.191 56.400 0.057 0.000 0.843 377 E CB -0.613 29.136 29.700 0.081 0.000 0.761 377 E HN 0.275 nan 8.360 nan 0.000 0.507 378 R N -0.661 119.783 120.500 -0.094 0.000 2.200 378 R HA -0.096 4.243 4.340 -0.003 0.000 0.234 378 R C 0.748 176.814 176.300 -0.390 0.000 1.127 378 R CA 0.863 56.828 56.100 -0.226 0.000 0.989 378 R CB -0.168 29.933 30.300 -0.332 0.000 0.869 378 R HN 0.208 nan 8.270 nan 0.000 0.459 379 F N -0.100 119.785 119.950 -0.108 0.000 2.639 379 F HA 0.152 4.675 4.527 -0.005 0.000 0.300 379 F C 1.688 177.448 175.800 -0.067 0.000 1.109 379 F CA -0.190 57.740 58.000 -0.115 0.000 1.335 379 F CB 0.299 39.186 39.000 -0.189 0.000 1.014 379 F HN -0.044 nan 8.300 nan 0.000 0.537 380 E N 0.752 120.984 120.200 0.053 0.000 2.110 380 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 380 E C 0.038 176.659 176.600 0.036 0.000 0.988 380 E CA 1.032 57.467 56.400 0.058 0.000 0.804 380 E CB 0.004 29.729 29.700 0.042 0.000 0.745 380 E HN 0.362 nan 8.360 nan 0.000 0.458 381 N N 0.465 119.163 118.700 -0.004 0.000 2.904 381 N HA 0.092 4.830 4.740 -0.003 0.000 0.257 381 N C -2.148 173.344 175.510 -0.030 0.000 1.363 381 N CA -0.862 52.181 53.050 -0.013 0.000 0.856 381 N CB 1.525 39.993 38.487 -0.032 0.000 1.166 381 N HN 0.047 nan 8.380 nan 0.000 0.499 382 P HA -0.235 nan 4.420 nan 0.000 0.218 382 P C 1.237 178.534 177.300 -0.005 0.000 1.146 382 P CA 1.252 64.368 63.100 0.027 0.000 0.813 382 P CB 0.268 32.033 31.700 0.108 0.000 0.778 383 S N -0.117 115.579 115.700 -0.007 0.000 2.469 383 S HA -0.017 4.451 4.470 -0.003 0.000 0.238 383 S C 2.080 176.649 174.600 -0.053 0.000 0.998 383 S CA 0.872 59.061 58.200 -0.018 0.000 0.957 383 S CB -1.099 62.095 63.200 -0.010 0.000 0.764 383 S HN 0.186 nan 8.310 nan 0.000 0.514 384 A N 1.012 123.784 122.820 -0.080 0.000 2.167 384 A HA 0.377 4.696 4.320 -0.003 0.000 0.214 384 A C 0.926 178.406 177.584 -0.173 0.000 1.151 384 A CA -0.009 51.958 52.037 -0.117 0.000 0.735 384 A CB -0.574 18.350 19.000 -0.128 0.000 0.802 384 A HN 0.622 nan 8.150 nan 0.000 0.467 385 I N 1.716 122.176 120.570 -0.183 0.000 2.533 385 I HA 0.123 4.291 4.170 -0.003 0.000 0.284 385 I C -2.036 173.976 176.117 -0.176 0.000 1.109 385 I CA -1.708 59.437 61.300 -0.257 0.000 1.412 385 I CB 0.700 38.574 38.000 -0.211 0.000 1.396 385 I HN 0.090 nan 8.210 nan 0.000 0.543 386 P HA 0.039 nan 4.420 nan 0.000 0.271 386 P C -0.698 176.542 177.300 -0.100 0.000 1.233 386 P CA -0.404 62.614 63.100 -0.135 0.000 0.789 386 P CB 0.381 31.996 31.700 -0.141 0.000 0.951 387 Q N 1.000 120.733 119.800 -0.112 0.000 2.349 387 Q HA -0.051 4.287 4.340 -0.003 0.000 0.287 387 Q C 0.148 176.055 176.000 -0.155 0.000 1.044 387 Q CA 0.441 56.106 55.803 -0.231 0.000 0.918 387 Q CB -0.023 28.534 28.738 -0.302 0.000 1.242 387 Q HN 0.551 nan 8.270 nan 0.000 0.405 388 H N -0.358 118.771 119.070 0.098 0.000 2.861 388 H HA -0.231 4.331 4.556 0.009 0.000 0.289 388 H C 0.524 175.949 175.328 0.161 0.000 1.176 388 H CA 0.859 56.982 56.048 0.125 0.000 1.146 388 H CB -1.636 28.179 29.762 0.088 0.000 1.330 388 H HN 0.730 nan 8.280 nan 0.000 0.379 389 A N -0.411 122.553 122.820 0.241 0.000 2.095 389 A HA 0.227 4.545 4.320 -0.003 0.000 0.212 389 A C 0.581 178.526 177.584 0.603 0.000 1.162 389 A CA 0.433 52.644 52.037 0.289 0.000 0.753 389 A CB 0.448 19.467 19.000 0.032 0.000 0.840 389 A HN 0.157 nan 8.150 nan 0.000 0.468 390 F N 0.769 120.951 119.950 0.388 0.000 2.500 390 F HA 0.545 5.067 4.527 -0.009 0.000 0.349 390 F C -0.462 175.599 175.800 0.436 0.000 1.127 390 F CA -1.237 57.033 58.000 0.451 0.000 0.998 390 F CB 1.469 40.722 39.000 0.422 0.000 1.237 390 F HN -0.180 nan 8.300 nan 0.000 0.439 391 K N 7.499 128.069 120.400 0.283 0.000 3.239 391 K HA 0.236 4.554 4.320 -0.003 0.000 0.204 391 K C -2.255 174.296 176.600 -0.082 0.000 1.126 391 K CA -1.055 55.285 56.287 0.089 0.000 0.948 391 K CB 0.682 33.340 32.500 0.262 0.000 0.818 391 K HN 0.372 nan 8.250 nan 0.000 0.480 392 P HA -0.054 nan 4.420 nan 0.000 0.226 392 P C 0.377 177.311 177.300 -0.609 0.000 1.153 392 P CA 0.710 63.514 63.100 -0.493 0.000 0.777 392 P CB 0.056 31.286 31.700 -0.784 0.000 0.794 393 F N -0.079 119.783 119.950 -0.147 0.000 2.684 393 F HA 0.450 4.973 4.527 -0.006 0.000 0.298 393 F C 1.735 177.383 175.800 -0.253 0.000 1.120 393 F CA 0.386 58.301 58.000 -0.141 0.000 1.332 393 F CB -0.136 38.808 39.000 -0.092 0.000 0.986 393 F HN 0.041 nan 8.300 nan 0.000 0.524 394 G N 1.444 110.079 108.800 -0.277 0.000 2.584 394 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.229 394 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.229 394 G C -0.956 173.617 174.900 -0.546 0.000 1.320 394 G CA -0.398 44.239 45.100 -0.773 0.000 0.891 394 G HN 0.473 nan 8.290 nan 0.000 0.573 395 N N -0.327 118.006 118.700 -0.612 0.000 2.264 395 N HA 0.675 5.413 4.740 -0.003 0.000 0.288 395 N C 0.743 176.143 175.510 -0.183 0.000 1.094 395 N CA 1.610 54.491 53.050 -0.281 0.000 0.817 395 N CB 1.524 39.877 38.487 -0.223 0.000 1.604 395 N HN 2.395 nan 8.380 nan 0.000 0.473 396 G N 2.014 110.779 108.800 -0.059 0.000 2.596 396 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.295 396 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.295 396 G C 0.687 175.566 174.900 -0.036 0.000 1.240 396 G CA 0.877 45.960 45.100 -0.029 0.000 0.985 396 G HN 0.858 nan 8.290 nan 0.000 0.555 397 Q N -0.171 119.601 119.800 -0.047 0.000 2.364 397 Q HA 0.058 4.397 4.340 -0.003 0.000 0.207 397 Q C 1.796 177.760 176.000 -0.061 0.000 0.970 397 Q CA 1.360 57.157 55.803 -0.010 0.000 0.888 397 Q CB 0.070 28.816 28.738 0.012 0.000 0.951 397 Q HN 0.431 nan 8.270 nan 0.000 0.469 398 R N 0.659 121.038 120.500 -0.203 0.000 2.466 398 R HA 0.406 4.744 4.340 -0.003 0.000 0.279 398 R C 0.041 176.190 176.300 -0.252 0.000 0.976 398 R CA 0.339 56.273 56.100 -0.276 0.000 1.081 398 R CB 0.153 30.191 30.300 -0.436 0.000 1.215 398 R HN 0.317 nan 8.270 nan 0.000 0.546 399 A N 0.426 123.150 122.820 -0.162 0.000 2.327 399 A HA 0.080 4.399 4.320 -0.003 0.000 0.255 399 A C 0.312 177.825 177.584 -0.119 0.000 1.099 399 A CA -0.397 51.543 52.037 -0.162 0.000 0.801 399 A CB 0.334 19.290 19.000 -0.072 0.000 1.062 399 A HN 0.457 nan 8.150 nan 0.000 0.496 400 C N 1.549 120.796 119.300 -0.088 0.000 2.592 400 C HA 0.090 4.548 4.460 -0.003 0.000 0.408 400 C C 1.716 176.638 174.990 -0.114 0.000 1.436 400 C CA 0.335 59.313 59.018 -0.067 0.000 1.595 400 C CB -1.910 25.901 27.740 0.118 0.000 2.487 400 C HN 0.750 nan 8.230 nan 0.000 0.610 401 I N 4.409 124.884 120.570 -0.158 0.000 2.761 401 I HA 0.116 4.284 4.170 -0.003 0.000 0.261 401 I C 1.948 177.711 176.117 -0.591 0.000 1.198 401 I CA 1.509 62.653 61.300 -0.261 0.000 1.482 401 I CB -0.034 37.846 38.000 -0.200 0.000 1.100 401 I HN 0.907 nan 8.210 nan 0.000 0.445 402 G N -0.172 108.342 108.800 -0.477 0.000 3.337 402 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.246 402 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.246 402 G C 1.198 176.061 174.900 -0.062 0.000 1.131 402 G CA -0.072 44.785 45.100 -0.405 0.000 0.773 402 G HN 0.421 nan 8.290 nan 0.000 0.544 403 Q N 0.191 119.851 119.800 -0.232 0.000 2.096 403 Q HA -0.230 4.108 4.340 -0.003 0.000 0.208 403 Q C 2.229 178.094 176.000 -0.224 0.000 0.993 403 Q CA 1.667 57.136 55.803 -0.555 0.000 0.862 403 Q CB -0.054 28.076 28.738 -1.014 0.000 0.915 403 Q HN 0.413 nan 8.270 nan 0.000 0.416 404 Q N -0.591 119.197 119.800 -0.021 0.000 2.119 404 Q HA -0.144 4.194 4.340 -0.003 0.000 0.201 404 Q C 1.907 178.074 176.000 0.279 0.000 0.972 404 Q CA 1.076 56.956 55.803 0.127 0.000 0.847 404 Q CB -0.326 28.518 28.738 0.178 0.000 0.903 404 Q HN 0.431 nan 8.270 nan 0.000 0.433 405 F N 1.524 121.622 119.950 0.246 0.000 2.102 405 F HA -0.171 4.353 4.527 -0.004 0.000 0.298 405 F C 2.274 178.228 175.800 0.257 0.000 1.105 405 F CA 1.440 59.630 58.000 0.318 0.000 1.239 405 F CB -0.311 38.938 39.000 0.416 0.000 0.991 405 F HN 0.042 nan 8.300 nan 0.000 0.474 406 A N 0.510 123.629 122.820 0.498 0.000 1.877 406 A HA -0.148 4.170 4.320 -0.003 0.000 0.216 406 A C 2.284 180.025 177.584 0.262 0.000 1.186 406 A CA 1.895 54.168 52.037 0.393 0.000 0.620 406 A CB -1.204 18.031 19.000 0.391 0.000 0.822 406 A HN 0.494 nan 8.150 nan 0.000 0.443 407 L N -1.924 119.428 121.223 0.216 0.000 2.109 407 L HA -0.146 4.193 4.340 -0.003 0.000 0.207 407 L C 2.609 179.558 176.870 0.132 0.000 1.086 407 L CA 1.603 56.548 54.840 0.176 0.000 0.760 407 L CB -0.605 41.538 42.059 0.140 0.000 0.910 407 L HN 0.606 nan 8.230 nan 0.000 0.437 408 H N 0.135 119.236 119.070 0.052 0.000 2.326 408 H HA -0.201 4.353 4.556 -0.004 0.000 0.301 408 H C 2.261 177.586 175.328 -0.005 0.000 1.081 408 H CA 2.014 58.070 56.048 0.013 0.000 1.334 408 H CB 0.228 30.002 29.762 0.020 0.000 1.385 408 H HN 0.271 nan 8.280 nan 0.000 0.504 409 E N -0.166 120.045 120.200 0.019 0.000 2.058 409 E HA -0.212 4.137 4.350 -0.003 0.000 0.194 409 E C 2.247 178.855 176.600 0.012 0.000 0.997 409 E CA 1.096 57.478 56.400 -0.030 0.000 0.801 409 E CB -0.266 29.423 29.700 -0.018 0.000 0.746 409 E HN 0.569 nan 8.360 nan 0.000 0.450 410 A N 0.096 122.960 122.820 0.073 0.000 1.930 410 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 410 A C 2.341 179.960 177.584 0.057 0.000 1.175 410 A CA 1.856 53.951 52.037 0.095 0.000 0.627 410 A CB -0.721 18.368 19.000 0.150 0.000 0.815 410 A HN 0.342 nan 8.150 nan 0.000 0.443 411 T N 0.128 114.687 114.554 0.009 0.000 2.777 411 T HA -0.099 4.250 4.350 -0.003 0.000 0.266 411 T C 1.850 176.525 174.700 -0.042 0.000 1.040 411 T CA 1.387 63.477 62.100 -0.016 0.000 1.141 411 T CB -0.367 68.466 68.868 -0.059 0.000 0.868 411 T HN 0.358 nan 8.240 nan 0.000 0.444 412 L N 2.531 123.680 121.223 -0.123 0.000 1.989 412 L HA -0.098 4.241 4.340 -0.003 0.000 0.211 412 L C 2.597 179.464 176.870 -0.005 0.000 1.071 412 L CA 1.882 56.666 54.840 -0.094 0.000 0.749 412 L CB -0.955 41.012 42.059 -0.154 0.000 0.890 412 L HN 0.264 nan 8.230 nan 0.000 0.431 413 V N -2.672 117.247 119.914 0.008 0.000 2.358 413 V HA -0.172 3.946 4.120 -0.003 0.000 0.246 413 V C 2.465 178.615 176.094 0.093 0.000 1.047 413 V CA 1.597 63.921 62.300 0.040 0.000 1.035 413 V CB -1.226 30.616 31.823 0.031 0.000 0.658 413 V HN 0.474 nan 8.190 nan 0.000 0.452 414 L N 2.496 123.779 121.223 0.100 0.000 2.083 414 L HA 0.166 4.504 4.340 -0.003 0.000 0.209 414 L C 2.450 179.417 176.870 0.163 0.000 1.083 414 L CA 2.219 57.142 54.840 0.138 0.000 0.752 414 L CB -1.425 40.711 42.059 0.128 0.000 0.899 414 L HN 0.363 nan 8.230 nan 0.000 0.433 415 G N -0.749 108.124 108.800 0.122 0.000 2.446 415 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.217 415 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.217 415 G C 1.562 176.556 174.900 0.156 0.000 1.168 415 G CA 1.110 46.285 45.100 0.124 0.000 0.771 415 G HN 0.405 nan 8.290 nan 0.000 0.551 416 M N -0.253 119.446 119.600 0.166 0.000 2.117 416 M HA 0.027 4.505 4.480 -0.003 0.000 0.262 416 M C 2.753 179.279 176.300 0.376 0.000 1.065 416 M CA 1.334 56.784 55.300 0.250 0.000 1.114 416 M CB -0.323 32.392 32.600 0.192 0.000 1.361 416 M HN 0.212 nan 8.290 nan 0.000 0.408 417 M N -0.032 119.803 119.600 0.392 0.000 2.080 417 M HA -0.217 4.261 4.480 -0.003 0.000 0.260 417 M C 2.030 178.766 176.300 0.725 0.000 1.068 417 M CA 1.649 57.356 55.300 0.679 0.000 1.109 417 M CB -0.458 32.499 32.600 0.594 0.000 1.342 417 M HN 0.263 nan 8.290 nan 0.000 0.405 418 L N -0.304 121.202 121.223 0.472 0.000 2.217 418 L HA -0.163 4.175 4.340 -0.003 0.000 0.211 418 L C 2.517 179.521 176.870 0.222 0.000 1.107 418 L CA 0.987 56.063 54.840 0.393 0.000 0.783 418 L CB -0.535 41.692 42.059 0.280 0.000 0.919 418 L HN 0.315 nan 8.230 nan 0.000 0.442 419 K N -0.883 119.589 120.400 0.119 0.000 2.116 419 K HA -0.124 4.194 4.320 -0.003 0.000 0.203 419 K C 1.914 178.352 176.600 -0.269 0.000 1.052 419 K CA 0.985 57.210 56.287 -0.103 0.000 0.952 419 K CB 0.094 32.455 32.500 -0.233 0.000 0.729 419 K HN 0.370 nan 8.250 nan 0.000 0.446 420 H N -1.378 117.651 119.070 -0.068 0.000 2.562 420 H HA 0.151 4.706 4.556 -0.003 0.000 0.267 420 H C -0.333 174.537 175.328 -0.762 0.000 0.959 420 H CA 0.463 56.248 56.048 -0.439 0.000 1.204 420 H CB 0.402 29.786 29.762 -0.630 0.000 1.430 420 H HN 0.017 nan 8.280 nan 0.000 0.545 421 F N 0.158 120.137 119.950 0.048 0.000 2.626 421 F HA 0.287 4.812 4.527 -0.003 0.000 0.311 421 F C -0.152 175.443 175.800 -0.341 0.000 1.088 421 F CA -1.169 56.695 58.000 -0.225 0.000 0.949 421 F CB 1.709 40.377 39.000 -0.553 0.000 1.322 421 F HN -0.248 nan 8.300 nan 0.000 0.461 422 D N 1.141 121.448 120.400 -0.155 0.000 2.163 422 D HA 0.419 5.057 4.640 -0.003 0.000 0.248 422 D C -1.085 175.001 176.300 -0.356 0.000 1.035 422 D CA 0.012 53.944 54.000 -0.114 0.000 0.872 422 D CB 1.783 42.565 40.800 -0.031 0.000 1.183 422 D HN 0.142 nan 8.370 nan 0.000 0.445 423 F N 0.676 120.679 119.950 0.087 0.000 2.492 423 F HA 0.297 4.822 4.527 -0.002 0.000 0.327 423 F C 0.734 176.544 175.800 0.016 0.000 1.079 423 F CA -0.777 57.236 58.000 0.022 0.000 0.967 423 F CB 1.805 40.821 39.000 0.027 0.000 1.169 423 F HN 0.127 nan 8.300 nan 0.000 0.472 424 E N 1.371 121.669 120.200 0.163 0.000 2.246 424 E HA 0.152 4.500 4.350 -0.003 0.000 0.266 424 E C -1.659 175.045 176.600 0.174 0.000 0.880 424 E CA -0.700 55.775 56.400 0.125 0.000 0.762 424 E CB 1.475 31.211 29.700 0.059 0.000 1.180 424 E HN 0.568 nan 8.360 nan 0.000 0.416 425 D N 3.810 124.304 120.400 0.158 0.000 2.619 425 D HA -0.025 4.613 4.640 -0.003 0.000 0.224 425 D C 1.112 177.484 176.300 0.121 0.000 1.133 425 D CA -0.099 53.997 54.000 0.159 0.000 1.017 425 D CB 0.004 40.875 40.800 0.119 0.000 1.077 425 D HN 0.590 nan 8.370 nan 0.000 0.503 426 H N 0.763 119.839 119.070 0.010 0.000 2.489 426 H HA -0.105 4.450 4.556 -0.003 0.000 0.293 426 H C 1.050 176.375 175.328 -0.005 0.000 1.066 426 H CA 1.593 57.637 56.048 -0.008 0.000 1.305 426 H CB -0.726 29.015 29.762 -0.035 0.000 1.386 426 H HN 0.327 nan 8.280 nan 0.000 0.551 427 T N -2.693 111.599 114.554 -0.438 0.000 3.069 427 T HA 0.047 4.395 4.350 -0.003 0.000 0.252 427 T C 0.563 175.212 174.700 -0.085 0.000 1.053 427 T CA 0.112 62.041 62.100 -0.286 0.000 0.964 427 T CB -0.496 68.157 68.868 -0.357 0.000 1.005 427 T HN 0.350 nan 8.240 nan 0.000 0.532 428 N N 1.254 119.941 118.700 -0.022 0.000 2.696 428 N HA -0.231 4.507 4.740 -0.003 0.000 0.256 428 N C -0.562 174.977 175.510 0.048 0.000 1.031 428 N CA 0.168 53.230 53.050 0.020 0.000 0.730 428 N CB -2.323 36.161 38.487 -0.005 0.000 0.894 428 N HN 0.785 nan 8.380 nan 0.000 0.544 429 Y N 0.786 121.078 120.300 -0.014 0.000 2.717 429 Y HA 0.116 4.664 4.550 -0.003 0.000 0.330 429 Y C 0.751 176.670 175.900 0.032 0.000 1.217 429 Y CA 0.241 58.353 58.100 0.021 0.000 1.506 429 Y CB 0.463 39.010 38.460 0.145 0.000 1.268 429 Y HN 0.338 nan 8.280 nan 0.000 0.561 430 E N 6.787 126.568 120.200 -0.699 0.000 2.115 430 E HA 0.230 4.578 4.350 -0.003 0.000 0.282 430 E C -1.203 174.725 176.600 -1.121 0.000 0.987 430 E CA -1.113 54.915 56.400 -0.620 0.000 0.797 430 E CB 0.675 30.169 29.700 -0.344 0.000 1.086 430 E HN 0.746 nan 8.360 nan 0.000 0.397 431 L N 4.994 125.742 121.223 -0.792 0.000 2.601 431 L HA 0.030 4.368 4.340 -0.003 0.000 0.277 431 L C -0.706 175.852 176.870 -0.521 0.000 1.219 431 L CA 1.067 55.442 54.840 -0.775 0.000 0.915 431 L CB 0.457 42.102 42.059 -0.690 0.000 1.160 431 L HN 0.486 nan 8.230 nan 0.000 0.494 432 D N 5.644 125.813 120.400 -0.385 0.000 2.473 432 D HA 0.291 4.930 4.640 -0.003 0.000 0.253 432 D C -0.790 175.375 176.300 -0.226 0.000 1.233 432 D CA -0.239 53.618 54.000 -0.238 0.000 0.908 432 D CB 0.638 41.357 40.800 -0.135 0.000 1.170 432 D HN 0.461 nan 8.370 nan 0.000 0.558 433 I N 3.474 123.880 120.570 -0.274 0.000 2.301 433 I HA 0.193 4.361 4.170 -0.003 0.000 0.292 433 I C 0.764 176.781 176.117 -0.167 0.000 1.046 433 I CA -0.634 60.502 61.300 -0.272 0.000 1.282 433 I CB 0.947 38.697 38.000 -0.416 0.000 1.409 433 I HN 0.098 nan 8.210 nan 0.000 0.484 434 K N 6.969 127.291 120.400 -0.130 0.000 2.249 434 K HA 0.291 4.610 4.320 -0.003 0.000 0.280 434 K C -0.488 176.080 176.600 -0.054 0.000 1.033 434 K CA -0.338 55.901 56.287 -0.081 0.000 0.946 434 K CB 0.836 33.293 32.500 -0.071 0.000 1.005 434 K HN 0.530 nan 8.250 nan 0.000 0.469 435 E N 2.176 122.354 120.200 -0.036 0.000 2.171 435 E HA 0.165 4.513 4.350 -0.003 0.000 0.271 435 E C -0.825 175.770 176.600 -0.009 0.000 0.916 435 E CA -0.641 55.751 56.400 -0.013 0.000 0.774 435 E CB 1.861 31.557 29.700 -0.007 0.000 1.128 435 E HN 0.697 nan 8.360 nan 0.000 0.403 436 T N 0.720 115.274 114.554 -0.000 0.000 4.003 436 T HA 0.309 4.657 4.350 -0.003 0.000 0.239 436 T C 0.750 175.459 174.700 0.014 0.000 0.992 436 T CA -0.374 61.728 62.100 0.004 0.000 1.317 436 T CB -0.457 68.406 68.868 -0.008 0.000 0.940 436 T HN 0.621 nan 8.240 nan 0.000 0.593 437 L N -0.958 120.277 121.223 0.020 0.000 3.246 437 L HA -0.244 4.094 4.340 -0.003 0.000 0.368 437 L C 1.253 178.139 176.870 0.027 0.000 3.893 437 L CA 1.798 56.652 54.840 0.023 0.000 1.714 437 L CB -2.564 39.506 42.059 0.018 0.000 3.108 437 L HN 0.744 nan 8.230 nan 0.000 0.819 438 T N 1.142 115.706 114.554 0.017 0.000 2.813 438 T HA 0.582 4.931 4.350 -0.003 0.000 0.297 438 T C -0.165 174.569 174.700 0.056 0.000 1.036 438 T CA -0.628 61.492 62.100 0.034 0.000 1.044 438 T CB 1.268 70.140 68.868 0.007 0.000 0.993 438 T HN 0.256 nan 8.240 nan 0.000 0.535 439 L N 0.911 122.202 121.223 0.114 0.000 2.334 439 L HA 0.756 5.094 4.340 -0.003 0.000 0.276 439 L C -0.024 176.973 176.870 0.212 0.000 1.014 439 L CA -1.001 53.935 54.840 0.160 0.000 0.815 439 L CB 1.886 44.089 42.059 0.241 0.000 1.268 439 L HN 0.800 nan 8.230 nan 0.000 0.428 440 K N 3.025 123.448 120.400 0.037 0.000 2.562 440 K HA 0.491 4.809 4.320 -0.003 0.000 0.267 440 K C -2.867 173.465 176.600 -0.447 0.000 0.938 440 K CA -1.411 54.734 56.287 -0.237 0.000 0.840 440 K CB 2.913 35.330 32.500 -0.138 0.000 1.390 440 K HN 0.115 nan 8.250 nan 0.000 0.428 441 P HA 0.057 nan 4.420 nan 0.000 0.271 441 P C -1.508 175.646 177.300 -0.242 0.000 1.218 441 P CA -0.083 62.684 63.100 -0.556 0.000 0.780 441 P CB 0.726 32.023 31.700 -0.673 0.000 0.901 442 E N 1.227 121.365 120.200 -0.104 0.000 2.187 442 E HA 0.463 4.811 4.350 -0.003 0.000 0.268 442 E C 0.494 177.128 176.600 0.057 0.000 0.896 442 E CA -0.656 55.721 56.400 -0.039 0.000 0.766 442 E CB 0.414 30.090 29.700 -0.040 0.000 1.142 442 E HN 0.644 nan 8.360 nan 0.000 0.408 443 G N 3.733 112.537 108.800 0.005 0.000 2.162 443 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.260 443 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.260 443 G C -0.190 174.616 174.900 -0.158 0.000 0.976 443 G CA 0.256 45.367 45.100 0.018 0.000 0.655 443 G HN 0.498 nan 8.290 nan 0.000 0.533 444 F N 2.328 121.894 119.950 -0.639 0.000 2.506 444 F HA 0.519 5.044 4.527 -0.003 0.000 0.371 444 F C 0.553 176.034 175.800 -0.531 0.000 1.078 444 F CA -0.894 56.407 58.000 -1.165 0.000 1.195 444 F CB 0.738 39.172 39.000 -0.943 0.000 1.099 444 F HN 0.589 nan 8.300 nan 0.000 0.548 445 V N 5.821 125.386 119.914 -0.582 0.000 2.962 445 V HA 0.930 5.049 4.120 -0.003 0.000 0.313 445 V C -0.801 175.075 176.094 -0.364 0.000 1.099 445 V CA -0.519 61.525 62.300 -0.426 0.000 0.971 445 V CB 1.069 32.791 31.823 -0.168 0.000 1.028 445 V HN 0.951 nan 8.190 nan 0.000 0.430 446 V N -0.225 119.555 119.914 -0.225 0.000 3.202 446 V HA 0.740 4.859 4.120 -0.003 0.000 0.306 446 V C -0.923 175.077 176.094 -0.157 0.000 1.283 446 V CA -1.049 61.217 62.300 -0.055 0.000 1.065 446 V CB 2.119 33.831 31.823 -0.184 0.000 1.079 446 V HN 1.028 nan 8.190 nan 0.000 0.448 447 K N 0.819 121.110 120.400 -0.181 0.000 2.259 447 K HA 0.873 5.191 4.320 -0.003 0.000 0.252 447 K C -0.772 175.666 176.600 -0.271 0.000 0.936 447 K CA -0.345 55.743 56.287 -0.332 0.000 0.810 447 K CB 2.172 34.436 32.500 -0.394 0.000 1.143 447 K HN 1.193 nan 8.250 nan 0.000 0.427 448 A N 3.034 125.611 122.820 -0.406 0.000 2.311 448 A HA 0.308 4.627 4.320 -0.003 0.000 0.306 448 A C -0.918 176.515 177.584 -0.250 0.000 1.189 448 A CA -0.624 51.085 52.037 -0.546 0.000 0.791 448 A CB 0.594 19.006 19.000 -0.980 0.000 1.172 448 A HN 0.680 nan 8.150 nan 0.000 0.481 449 K N 2.419 122.732 120.400 -0.145 0.000 2.253 449 K HA 0.369 4.688 4.320 -0.003 0.000 0.277 449 K C 0.226 176.885 176.600 0.098 0.000 1.053 449 K CA -0.152 56.127 56.287 -0.013 0.000 0.892 449 K CB 0.772 33.247 32.500 -0.042 0.000 1.102 449 K HN 0.647 nan 8.250 nan 0.000 0.469 450 S N 3.329 119.125 115.700 0.160 0.000 2.549 450 S HA 0.031 4.500 4.470 -0.003 0.000 0.286 450 S C 0.602 175.167 174.600 -0.059 0.000 1.314 450 S CA 0.098 58.321 58.200 0.038 0.000 1.062 450 S CB 0.482 63.704 63.200 0.035 0.000 0.865 450 S HN 0.681 nan 8.310 nan 0.000 0.498 451 K N 2.372 122.687 120.400 -0.143 0.000 2.444 451 K HA 0.110 4.428 4.320 -0.003 0.000 0.193 451 K C -0.064 176.488 176.600 -0.079 0.000 1.024 451 K CA -0.129 56.099 56.287 -0.098 0.000 1.077 451 K CB 0.074 32.503 32.500 -0.118 0.000 0.833 451 K HN 0.526 nan 8.250 nan 0.000 0.517 452 K N 0.696 121.048 120.400 -0.080 0.000 3.096 452 K HA -0.189 4.130 4.320 -0.003 0.000 0.266 452 K C -0.584 175.999 176.600 -0.029 0.000 1.043 452 K CA 0.814 57.073 56.287 -0.046 0.000 0.758 452 K CB -2.188 30.294 32.500 -0.030 0.000 1.260 452 K HN 0.323 nan 8.250 nan 0.000 0.481 453 I N 2.645 123.208 120.570 -0.011 0.000 2.304 453 I HA 0.155 4.324 4.170 -0.003 0.000 0.291 453 I C -1.351 174.826 176.117 0.100 0.000 1.018 453 I CA -2.080 59.230 61.300 0.017 0.000 1.260 453 I CB 1.088 39.039 38.000 -0.082 0.000 1.390 453 I HN -0.090 nan 8.210 nan 0.000 0.475 454 P HA 0.043 nan 4.420 nan 0.000 0.268 454 P C -0.889 176.459 177.300 0.080 0.000 1.208 454 P CA -0.328 62.795 63.100 0.038 0.000 0.777 454 P CB 1.217 32.927 31.700 0.016 0.000 0.875 455 L N 2.028 123.251 121.223 -0.000 0.000 2.325 455 L HA 0.641 4.979 4.340 -0.003 0.000 0.278 455 L C 0.619 177.482 176.870 -0.011 0.000 1.023 455 L CA -0.324 54.499 54.840 -0.029 0.000 0.811 455 L CB 1.315 43.266 42.059 -0.180 0.000 1.249 455 L HN 0.560 nan 8.230 nan 0.000 0.431 456 G N 2.144 110.951 108.800 0.011 0.000 2.616 456 G HA2 0.463 4.421 3.960 -0.003 0.000 0.268 456 G HA3 0.463 4.421 3.960 -0.003 0.000 0.268 456 G C 0.021 174.920 174.900 -0.000 0.000 1.213 456 G CA -0.179 44.929 45.100 0.013 0.000 0.926 456 G HN 0.948 nan 8.290 nan 0.000 0.523 457 G N -1.274 107.530 108.800 0.006 0.000 2.616 457 G HA2 0.598 4.557 3.960 -0.003 0.000 0.268 457 G HA3 0.598 4.557 3.960 -0.003 0.000 0.268 457 G C 0.411 175.315 174.900 0.008 0.000 1.213 457 G CA 0.270 45.372 45.100 0.003 0.000 0.926 457 G HN 1.819 nan 8.290 nan 0.000 0.523 458 I N 0.000 120.574 120.570 0.006 0.000 2.984 458 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 458 I CA 0.000 61.307 61.300 0.011 0.000 1.566 458 I CB 0.000 38.014 38.000 0.023 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494