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 3irm_1_B DATA FIRST_RESID 3 DATA SEQUENCE LFKIRMPETV AEGTRLALRA FSLVVAVDEH GGIGDGRSIP WNVPEDMKFF DATA SEQUENCE RDLTTKLRGK NVKPSPAKRN AVVMGRKTWD SIPPKFRPLP GRLNVVLSST DATA SEQUENCE LTTQHLLDGL PDEEKRNLHA DSIVAVNGGL EQALRLLASP NYTPSIETVY DATA SEQUENCE CIGGGSVYAE ALRPPCVHLL QAIYRTTIRA SESSCSVFFR VPESGTEAAA DATA SEQUENCE GIEWQRETIS EELTSANGNE TKYYFEKLIP RNREEEQYLS LVDRIIREGN DATA SEQUENCE VKHDRTGVGT LSIFGAQMRF SLRNNRLPLL TTKRVFWRGV CEELLWFLRG DATA SEQUENCE ETYAKKLSDK GVHIWDDNGS RAFLDSRGLT EYEEMDLGPV YGFQWRHFGA DATA SEQUENCE AYTHHDANYD GQGVDQIKAI VETLKTNPDD RRMLFTAWNP SALPRMALPP DATA SEQUENCE CHLLAQFYVS NGELSCMLYQ RSCDMGLGVP FNIASYALLT ILIAKATGLR DATA SEQUENCE PGELVHTLGD AHVYSNHVEP CNEQLKRVPR AFPYLVFRRE REFLEDYEEG DATA SEQUENCE DMEVIDYAPY PPISMKMAV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.601 176.870 -0.448 0.000 1.165 3 L CA 0.000 54.626 54.840 -0.357 0.000 0.813 3 L CB 0.000 41.726 42.059 -0.554 0.000 0.961 4 F N 1.032 120.947 119.950 -0.060 0.000 2.717 4 F HA 0.287 5.102 4.527 0.480 0.000 0.295 4 F C 1.143 176.918 175.800 -0.042 0.000 1.117 4 F CA -0.272 57.709 58.000 -0.032 0.000 1.361 4 F CB 0.289 39.280 39.000 -0.015 0.000 1.112 4 F HN -0.180 nan 8.300 nan 0.000 0.594 5 K N 0.974 121.398 120.400 0.040 0.000 2.120 5 K HA 0.422 5.031 4.320 0.482 0.000 0.245 5 K C -0.403 176.284 176.600 0.145 0.000 1.024 5 K CA -0.364 55.928 56.287 0.009 0.000 0.906 5 K CB 0.968 33.288 32.500 -0.301 0.000 1.051 5 K HN -0.052 nan 8.250 nan 0.000 0.491 6 I N 1.859 122.571 120.570 0.236 0.000 2.328 6 I HA 0.186 4.645 4.170 0.482 0.000 0.287 6 I C 0.176 176.492 176.117 0.332 0.000 1.012 6 I CA -0.539 60.894 61.300 0.222 0.000 1.195 6 I CB 1.179 39.246 38.000 0.113 0.000 1.350 6 I HN 0.408 nan 8.210 nan 0.000 0.464 7 R N 7.171 127.826 120.500 0.260 0.000 2.347 7 R HA 0.294 4.923 4.340 0.482 0.000 0.304 7 R C -0.356 175.902 176.300 -0.071 0.000 1.072 7 R CA -0.596 55.493 56.100 -0.018 0.000 0.980 7 R CB 0.608 30.878 30.300 -0.050 0.000 0.986 7 R HN 0.468 nan 8.270 nan 0.000 0.448 8 M N 6.531 126.051 119.600 -0.134 0.000 2.217 8 M HA 0.222 4.991 4.480 0.482 0.000 0.354 8 M C -1.770 174.472 176.300 -0.098 0.000 1.225 8 M CA -2.286 52.969 55.300 -0.075 0.000 1.137 8 M CB 0.497 33.083 32.600 -0.023 0.000 1.576 8 M HN 0.544 nan 8.290 nan 0.000 0.461 9 P HA 0.114 nan 4.420 nan 0.000 0.275 9 P C 0.004 177.264 177.300 -0.066 0.000 1.266 9 P CA -0.151 62.907 63.100 -0.069 0.000 0.793 9 P CB 0.335 32.000 31.700 -0.059 0.000 1.074 10 E N -1.042 119.123 120.200 -0.058 0.000 2.478 10 E HA -0.090 4.549 4.350 0.482 0.000 0.198 10 E C 0.942 177.516 176.600 -0.043 0.000 1.046 10 E CA 1.011 57.380 56.400 -0.051 0.000 0.870 10 E CB -0.883 28.791 29.700 -0.043 0.000 0.818 10 E HN 0.465 nan 8.360 nan 0.000 0.527 11 T N -1.976 112.551 114.554 -0.045 0.000 3.144 11 T HA 0.121 4.760 4.350 0.482 0.000 0.249 11 T C 1.665 176.334 174.700 -0.052 0.000 1.089 11 T CA 0.214 62.289 62.100 -0.041 0.000 0.989 11 T CB 0.455 69.300 68.868 -0.039 0.000 0.992 11 T HN 0.096 nan 8.240 nan 0.000 0.540 12 V N 1.785 121.664 119.914 -0.058 0.000 2.313 12 V HA -0.245 4.164 4.120 0.482 0.000 0.253 12 V C 2.646 178.684 176.094 -0.094 0.000 1.070 12 V CA 2.504 64.758 62.300 -0.075 0.000 1.057 12 V CB -1.163 30.634 31.823 -0.044 0.000 0.653 12 V HN 0.705 nan 8.190 nan 0.000 0.450 13 A N -1.323 121.463 122.820 -0.056 0.000 2.095 13 A HA 0.063 4.672 4.320 0.482 0.000 0.212 13 A C 1.949 179.518 177.584 -0.024 0.000 1.162 13 A CA 0.737 52.749 52.037 -0.041 0.000 0.753 13 A CB -0.274 18.724 19.000 -0.004 0.000 0.840 13 A HN 0.601 nan 8.150 nan 0.000 0.468 14 E N 0.268 120.453 120.200 -0.023 0.000 2.204 14 E HA -0.094 4.545 4.350 0.482 0.000 0.194 14 E C 1.921 178.516 176.600 -0.009 0.000 0.989 14 E CA 1.104 57.498 56.400 -0.010 0.000 0.824 14 E CB -0.743 28.949 29.700 -0.012 0.000 0.756 14 E HN 0.532 nan 8.360 nan 0.000 0.477 15 G N 1.174 109.959 108.800 -0.026 0.000 2.534 15 G HA2 -0.148 4.101 3.960 0.482 0.000 0.217 15 G HA3 -0.148 4.101 3.960 0.482 0.000 0.217 15 G C 1.311 176.210 174.900 -0.001 0.000 1.128 15 G CA 1.281 46.370 45.100 -0.019 0.000 0.784 15 G HN 0.372 nan 8.290 nan 0.000 0.542 16 T N -2.727 111.826 114.554 -0.001 0.000 3.288 16 T HA 0.370 5.009 4.350 0.482 0.000 0.293 16 T C 0.486 175.239 174.700 0.088 0.000 1.008 16 T CA -0.660 61.470 62.100 0.050 0.000 0.929 16 T CB 0.273 69.172 68.868 0.052 0.000 1.152 16 T HN 0.158 nan 8.240 nan 0.000 0.517 17 R N 1.568 122.105 120.500 0.061 0.000 2.370 17 R HA 0.394 5.023 4.340 0.482 0.000 0.309 17 R C -0.214 176.126 176.300 0.066 0.000 1.059 17 R CA -0.758 55.382 56.100 0.067 0.000 0.981 17 R CB 0.098 30.425 30.300 0.044 0.000 0.972 17 R HN 0.291 nan 8.270 nan 0.000 0.437 18 L N 5.298 126.563 121.223 0.070 0.000 2.562 18 L HA 0.051 4.680 4.340 0.482 0.000 0.271 18 L C 0.820 177.709 176.870 0.033 0.000 1.167 18 L CA 0.834 55.703 54.840 0.049 0.000 0.917 18 L CB 0.857 42.934 42.059 0.029 0.000 1.187 18 L HN 0.909 nan 8.230 nan 0.000 0.482 19 A N 6.200 129.040 122.820 0.033 0.000 1.898 19 A HA 0.241 4.850 4.320 0.482 0.000 0.214 19 A C 0.593 178.187 177.584 0.017 0.000 1.183 19 A CA 0.843 52.899 52.037 0.030 0.000 0.622 19 A CB -0.094 18.931 19.000 0.042 0.000 0.824 19 A HN 0.592 nan 8.150 nan 0.000 0.444 20 L N -0.950 120.275 121.223 0.003 0.000 2.455 20 L HA 0.468 5.097 4.340 0.482 0.000 0.264 20 L C -0.463 176.371 176.870 -0.060 0.000 0.968 20 L CA -1.099 53.736 54.840 -0.009 0.000 0.827 20 L CB 2.083 44.158 42.059 0.027 0.000 1.317 20 L HN 0.177 nan 8.230 nan 0.000 0.407 21 R N 2.041 122.509 120.500 -0.053 0.000 2.539 21 R HA 0.631 5.260 4.340 0.482 0.000 0.275 21 R C -0.250 176.031 176.300 -0.031 0.000 1.077 21 R CA 0.102 56.152 56.100 -0.084 0.000 1.097 21 R CB 1.199 31.477 30.300 -0.036 0.000 1.018 21 R HN 0.690 nan 8.270 nan 0.000 0.483 22 A N 3.949 126.686 122.820 -0.139 0.000 2.332 22 A HA 0.547 5.156 4.320 0.482 0.000 0.258 22 A C -0.617 177.089 177.584 0.202 0.000 1.087 22 A CA -0.058 51.983 52.037 0.007 0.000 0.802 22 A CB -0.135 18.809 19.000 -0.092 0.000 1.042 22 A HN 0.734 nan 8.150 nan 0.000 0.489 23 F N -1.306 118.638 119.950 -0.010 0.000 2.741 23 F HA 0.770 5.585 4.527 0.481 0.000 0.313 23 F C -0.379 175.431 175.800 0.017 0.000 1.153 23 F CA -0.771 57.204 58.000 -0.040 0.000 0.931 23 F CB 0.975 39.964 39.000 -0.019 0.000 1.335 23 F HN 0.417 nan 8.300 nan 0.000 0.460 24 S N 1.171 116.836 115.700 -0.058 0.000 2.648 24 S HA 0.756 5.515 4.470 0.482 0.000 0.305 24 S C -1.531 173.262 174.600 0.323 0.000 1.094 24 S CA -0.838 57.372 58.200 0.017 0.000 0.983 24 S CB 1.949 65.230 63.200 0.135 0.000 1.101 24 S HN 0.811 nan 8.310 nan 0.000 0.514 25 L N 2.061 123.507 121.223 0.371 0.000 2.365 25 L HA 0.786 5.415 4.340 0.482 0.000 0.273 25 L C -1.757 175.413 176.870 0.500 0.000 1.000 25 L CA -0.614 54.511 54.840 0.476 0.000 0.819 25 L CB 1.348 43.643 42.059 0.394 0.000 1.284 25 L HN 0.447 nan 8.230 nan 0.000 0.418 26 V N 5.449 125.667 119.914 0.506 0.000 2.487 26 V HA 0.679 5.088 4.120 0.482 0.000 0.298 26 V C -0.557 175.731 176.094 0.324 0.000 1.028 26 V CA -0.602 61.965 62.300 0.445 0.000 0.860 26 V CB 1.714 33.802 31.823 0.440 0.000 0.991 26 V HN 0.557 nan 8.190 nan 0.000 0.427 27 V N 3.429 123.400 119.914 0.094 0.000 3.147 27 V HA 0.966 5.375 4.120 0.482 0.000 0.306 27 V C -0.897 175.126 176.094 -0.117 0.000 1.209 27 V CA -0.144 62.076 62.300 -0.133 0.000 1.023 27 V CB 2.521 33.799 31.823 -0.909 0.000 1.059 27 V HN 1.217 nan 8.190 nan 0.000 0.435 28 A N 3.942 126.714 122.820 -0.079 0.000 2.343 28 A HA 0.909 5.519 4.320 0.482 0.000 0.316 28 A C -1.104 176.433 177.584 -0.079 0.000 1.104 28 A CA -0.337 51.663 52.037 -0.062 0.000 0.768 28 A CB 1.693 20.731 19.000 0.064 0.000 1.213 28 A HN 1.553 nan 8.150 nan 0.000 0.456 29 V N 1.974 121.759 119.914 -0.215 0.000 3.141 29 V HA 0.681 5.090 4.120 0.482 0.000 0.312 29 V C -1.325 174.511 176.094 -0.431 0.000 1.157 29 V CA -0.541 61.633 62.300 -0.209 0.000 1.041 29 V CB 2.364 34.098 31.823 -0.149 0.000 1.071 29 V HN 1.129 nan 8.190 nan 0.000 0.441 30 D N 0.753 120.915 120.400 -0.396 0.000 2.487 30 D HA 0.271 5.200 4.640 0.482 0.000 0.262 30 D C 0.564 176.765 176.300 -0.164 0.000 1.130 30 D CA -0.389 53.341 54.000 -0.451 0.000 1.038 30 D CB 0.794 41.324 40.800 -0.451 0.000 1.142 30 D HN 0.575 nan 8.370 nan 0.000 0.575 31 E N -1.629 118.517 120.200 -0.089 0.000 2.455 31 E HA -0.193 4.446 4.350 0.482 0.000 0.202 31 E C 0.298 176.964 176.600 0.111 0.000 1.045 31 E CA 0.834 57.252 56.400 0.030 0.000 0.872 31 E CB -0.133 29.610 29.700 0.072 0.000 0.792 31 E HN 0.421 nan 8.360 nan 0.000 0.542 32 H N -1.801 117.306 119.070 0.063 0.000 2.672 32 H HA 0.195 5.041 4.556 0.482 0.000 0.277 32 H C 1.016 176.548 175.328 0.340 0.000 1.074 32 H CA 0.556 56.717 56.048 0.188 0.000 1.173 32 H CB 1.233 31.154 29.762 0.264 0.000 1.558 32 H HN 0.224 nan 8.280 nan 0.000 0.539 33 G N -0.132 108.837 108.800 0.281 0.000 2.176 33 G HA2 -0.242 4.007 3.960 0.482 0.000 0.253 33 G HA3 -0.242 4.007 3.960 0.482 0.000 0.253 33 G C 0.856 175.918 174.900 0.270 0.000 0.979 33 G CA 0.112 45.408 45.100 0.327 0.000 0.641 33 G HN 0.714 nan 8.290 nan 0.000 0.530 34 G N 0.022 108.865 108.800 0.073 0.000 2.403 34 G HA2 0.589 4.838 3.960 0.482 0.000 0.259 34 G HA3 0.589 4.838 3.960 0.482 0.000 0.259 34 G C 1.219 176.140 174.900 0.035 0.000 1.244 34 G CA 0.019 44.965 45.100 -0.257 0.000 0.849 34 G HN 1.151 nan 8.290 nan 0.000 0.532 35 I N 0.489 121.083 120.570 0.040 0.000 2.927 35 I HA 0.569 5.028 4.170 0.482 0.000 0.268 35 I C 0.878 177.089 176.117 0.157 0.000 1.153 35 I CA 0.427 61.831 61.300 0.173 0.000 1.459 35 I CB 0.248 38.347 38.000 0.164 0.000 1.149 35 I HN 0.787 nan 8.210 nan 0.000 0.443 36 G N 0.824 109.629 108.800 0.008 0.000 2.369 36 G HA2 -0.060 4.189 3.960 0.482 0.000 0.307 36 G HA3 -0.060 4.189 3.960 0.482 0.000 0.307 36 G C -1.010 173.827 174.900 -0.106 0.000 1.327 36 G CA 0.096 45.119 45.100 -0.128 0.000 0.963 36 G HN 0.124 nan 8.290 nan 0.000 0.590 37 D N -0.524 119.800 120.400 -0.127 0.000 2.130 37 D HA 0.163 5.092 4.640 0.482 0.000 0.292 37 D C 2.248 178.506 176.300 -0.070 0.000 1.146 37 D CA 0.993 54.943 54.000 -0.084 0.000 0.883 37 D CB -0.236 40.514 40.800 -0.083 0.000 0.936 37 D HN 0.850 nan 8.370 nan 0.000 0.298 38 G N -0.177 108.580 108.800 -0.072 0.000 3.262 38 G HA2 -0.022 4.227 3.960 0.482 0.000 0.222 38 G HA3 -0.022 4.227 3.960 0.482 0.000 0.222 38 G C 0.454 175.309 174.900 -0.076 0.000 1.269 38 G CA 0.043 45.107 45.100 -0.059 0.000 1.032 38 G HN 0.402 nan 8.290 nan 0.000 0.502 39 R N -0.475 119.968 120.500 -0.096 0.000 2.794 39 R HA -0.151 4.478 4.340 0.482 0.000 0.283 39 R C -0.589 175.603 176.300 -0.180 0.000 1.022 39 R CA 0.463 56.493 56.100 -0.116 0.000 0.644 39 R CB -1.890 28.355 30.300 -0.092 0.000 1.453 39 R HN 0.332 nan 8.270 nan 0.000 0.387 40 S N 1.582 117.128 115.700 -0.258 0.000 2.655 40 S HA 0.584 5.343 4.470 0.482 0.000 0.265 40 S C 1.216 175.518 174.600 -0.497 0.000 1.240 40 S CA -0.056 57.923 58.200 -0.368 0.000 0.986 40 S CB 1.084 64.013 63.200 -0.452 0.000 0.985 40 S HN 0.538 nan 8.310 nan 0.000 0.562 41 I N 0.785 121.032 120.570 -0.540 0.000 4.661 41 I HA 0.187 4.646 4.170 0.482 0.000 0.372 41 I C -2.066 173.752 176.117 -0.498 0.000 1.209 41 I CA -0.495 60.474 61.300 -0.552 0.000 1.313 41 I CB 0.051 37.871 38.000 -0.299 0.000 1.949 41 I HN 0.391 nan 8.210 nan 0.000 0.651 42 P HA -0.166 nan 4.420 nan 0.000 0.223 42 P C 0.452 177.696 177.300 -0.094 0.000 1.140 42 P CA 1.534 64.493 63.100 -0.235 0.000 0.783 42 P CB -0.399 31.179 31.700 -0.203 0.000 0.759 43 W N -1.755 119.498 121.300 -0.080 0.000 3.151 43 W HA 0.378 5.327 4.660 0.481 0.000 0.424 43 W C -0.313 176.143 176.519 -0.104 0.000 1.012 43 W CA -2.058 55.237 57.345 -0.083 0.000 2.018 43 W CB -2.354 27.056 29.460 -0.083 0.000 1.087 43 W HN -0.220 nan 8.180 nan 0.000 0.740 44 N N 1.805 120.590 118.700 0.141 0.000 2.256 44 N HA -0.004 5.025 4.740 0.482 0.000 0.277 44 N C -0.853 174.672 175.510 0.025 0.000 1.362 44 N CA 0.457 53.547 53.050 0.067 0.000 0.861 44 N CB 0.605 39.071 38.487 -0.034 0.000 1.136 44 N HN 0.042 nan 8.380 nan 0.000 0.492 45 V N 7.842 127.744 119.914 -0.019 0.000 2.311 45 V HA 0.253 4.662 4.120 0.482 0.000 0.275 45 V C -1.057 174.957 176.094 -0.133 0.000 1.022 45 V CA -1.314 60.900 62.300 -0.144 0.000 0.830 45 V CB 1.461 33.077 31.823 -0.345 0.000 1.012 45 V HN 0.731 nan 8.190 nan 0.000 0.452 46 P HA -0.202 nan 4.420 nan 0.000 0.217 46 P C 1.031 178.314 177.300 -0.029 0.000 1.148 46 P CA 1.331 64.400 63.100 -0.051 0.000 0.834 46 P CB 0.672 32.351 31.700 -0.036 0.000 0.783 47 E N -0.169 119.982 120.200 -0.080 0.000 2.150 47 E HA -0.161 4.478 4.350 0.482 0.000 0.193 47 E C 1.861 178.546 176.600 0.142 0.000 0.985 47 E CA 1.342 57.754 56.400 0.021 0.000 0.814 47 E CB -0.856 28.838 29.700 -0.010 0.000 0.752 47 E HN 0.356 nan 8.360 nan 0.000 0.466 48 D N -0.621 119.783 120.400 0.008 0.000 2.103 48 D HA -0.120 4.809 4.640 0.482 0.000 0.199 48 D C 1.761 178.223 176.300 0.269 0.000 0.978 48 D CA 1.019 55.136 54.000 0.195 0.000 0.829 48 D CB 0.099 40.896 40.800 -0.004 0.000 0.981 48 D HN -0.037 nan 8.370 nan 0.000 0.464 49 M N 0.432 120.106 119.600 0.123 0.000 2.106 49 M HA -0.168 4.601 4.480 0.482 0.000 0.259 49 M C 2.236 178.632 176.300 0.160 0.000 1.068 49 M CA 1.377 56.748 55.300 0.118 0.000 1.100 49 M CB -0.862 31.747 32.600 0.015 0.000 1.351 49 M HN 0.127 nan 8.290 nan 0.000 0.404 50 K N -0.434 120.041 120.400 0.124 0.000 2.057 50 K HA -0.187 4.422 4.320 0.482 0.000 0.206 50 K C 1.957 178.606 176.600 0.081 0.000 1.050 50 K CA 1.179 57.515 56.287 0.083 0.000 0.935 50 K CB -0.262 32.283 32.500 0.074 0.000 0.715 50 K HN 0.149 nan 8.250 nan 0.000 0.439 51 F N 0.875 120.853 119.950 0.048 0.000 2.102 51 F HA -0.187 4.629 4.527 0.481 0.000 0.298 51 F C 1.834 177.600 175.800 -0.057 0.000 1.105 51 F CA 1.438 59.421 58.000 -0.029 0.000 1.239 51 F CB -0.609 38.404 39.000 0.022 0.000 0.991 51 F HN 0.089 nan 8.300 nan 0.000 0.474 52 F N 1.443 121.322 119.950 -0.118 0.000 2.095 52 F HA -0.181 4.635 4.527 0.482 0.000 0.298 52 F C 2.759 178.354 175.800 -0.341 0.000 1.104 52 F CA 2.233 60.081 58.000 -0.254 0.000 1.232 52 F CB -0.695 38.276 39.000 -0.048 0.000 0.987 52 F HN -0.083 nan 8.300 nan 0.000 0.475 53 R N 0.537 120.912 120.500 -0.209 0.000 2.080 53 R HA -0.183 4.446 4.340 0.482 0.000 0.236 53 R C 1.926 177.990 176.300 -0.394 0.000 1.137 53 R CA 2.266 58.205 56.100 -0.269 0.000 0.943 53 R CB -0.856 29.400 30.300 -0.072 0.000 0.846 53 R HN 0.311 nan 8.270 nan 0.000 0.431 54 D N 0.840 121.027 120.400 -0.355 0.000 2.097 54 D HA -0.186 4.743 4.640 0.482 0.000 0.195 54 D C 1.940 177.938 176.300 -0.503 0.000 0.989 54 D CA 0.963 54.754 54.000 -0.349 0.000 0.827 54 D CB -0.410 40.229 40.800 -0.268 0.000 0.966 54 D HN 0.163 nan 8.370 nan 0.000 0.456 55 L N 1.006 121.758 121.223 -0.786 0.000 1.970 55 L HA -0.195 4.434 4.340 0.482 0.000 0.212 55 L C 2.437 178.724 176.870 -0.972 0.000 1.071 55 L CA 2.602 56.877 54.840 -0.942 0.000 0.751 55 L CB -1.213 40.012 42.059 -1.389 0.000 0.889 55 L HN 0.167 nan 8.230 nan 0.000 0.432 56 T N -5.523 108.333 114.554 -1.164 0.000 2.951 56 T HA -0.077 4.562 4.350 0.482 0.000 0.268 56 T C 1.614 176.019 174.700 -0.493 0.000 1.073 56 T CA 1.441 62.885 62.100 -1.094 0.000 1.134 56 T CB -0.747 67.430 68.868 -1.151 0.000 0.884 56 T HN 0.402 nan 8.240 nan 0.000 0.479 57 T N 1.200 115.509 114.554 -0.409 0.000 2.866 57 T HA 0.156 4.795 4.350 0.482 0.000 0.250 57 T C 0.808 175.423 174.700 -0.141 0.000 1.033 57 T CA 0.313 62.285 62.100 -0.214 0.000 1.145 57 T CB -0.056 68.703 68.868 -0.182 0.000 0.866 57 T HN 0.405 nan 8.240 nan 0.000 0.434 58 K N 1.534 121.833 120.400 -0.168 0.000 2.436 58 K HA 0.278 4.887 4.320 0.482 0.000 0.275 58 K C -0.502 176.062 176.600 -0.060 0.000 0.999 58 K CA 0.061 56.284 56.287 -0.106 0.000 0.980 58 K CB 0.394 32.820 32.500 -0.123 0.000 0.919 58 K HN 0.206 nan 8.250 nan 0.000 0.484 59 L N 2.650 123.855 121.223 -0.029 0.000 2.352 59 L HA 0.322 4.951 4.340 0.482 0.000 0.269 59 L C 1.714 178.580 176.870 -0.007 0.000 1.034 59 L CA -0.670 54.168 54.840 -0.003 0.000 0.806 59 L CB 1.204 43.268 42.059 0.007 0.000 1.244 59 L HN 0.594 nan 8.230 nan 0.000 0.447 60 R N 1.482 121.984 120.500 0.004 0.000 2.070 60 R HA -0.056 4.573 4.340 0.482 0.000 0.233 60 R C 0.943 177.243 176.300 -0.001 0.000 1.137 60 R CA 0.975 57.074 56.100 -0.003 0.000 0.945 60 R CB -0.496 29.804 30.300 -0.000 0.000 0.845 60 R HN 0.814 nan 8.270 nan 0.000 0.430 61 G N 2.664 111.469 108.800 0.009 0.000 2.298 61 G HA2 -0.133 4.116 3.960 0.482 0.000 0.284 61 G HA3 -0.133 4.116 3.960 0.482 0.000 0.284 61 G C -0.384 174.518 174.900 0.005 0.000 1.013 61 G CA 0.021 45.128 45.100 0.012 0.000 1.365 61 G HN 0.247 nan 8.290 nan 0.000 0.415 62 K N 2.806 123.206 120.400 0.002 0.000 2.146 62 K HA 0.008 4.617 4.320 0.482 0.000 0.220 62 K C 0.873 177.474 176.600 0.002 0.000 1.227 62 K CA 0.313 56.598 56.287 -0.002 0.000 1.185 62 K CB -0.086 32.412 32.500 -0.003 0.000 1.333 62 K HN 0.853 nan 8.250 nan 0.000 0.242 63 N N -2.065 116.636 118.700 0.003 0.000 2.408 63 N HA -0.086 4.943 4.740 0.482 0.000 0.332 63 N C -0.174 175.340 175.510 0.007 0.000 0.852 63 N CA -0.093 52.960 53.050 0.005 0.000 0.870 63 N CB -0.068 38.425 38.487 0.009 0.000 2.360 63 N HN -0.039 nan 8.380 nan 0.000 1.062 64 V N 2.242 122.160 119.914 0.008 0.000 2.583 64 V HA 0.378 4.787 4.120 0.482 0.000 0.287 64 V C 0.058 176.156 176.094 0.006 0.000 1.051 64 V CA 0.008 62.314 62.300 0.010 0.000 1.010 64 V CB 0.979 32.811 31.823 0.014 0.000 0.988 64 V HN 0.118 nan 8.190 nan 0.000 0.478 65 K N 4.592 124.997 120.400 0.009 0.000 2.221 65 K HA 0.530 5.139 4.320 0.482 0.000 0.258 65 K C -2.727 173.881 176.600 0.013 0.000 0.944 65 K CA -1.810 54.481 56.287 0.007 0.000 0.823 65 K CB 1.101 33.606 32.500 0.008 0.000 1.113 65 K HN 0.373 nan 8.250 nan 0.000 0.431 66 P HA -0.061 nan 4.420 nan 0.000 0.256 66 P C -0.964 176.354 177.300 0.030 0.000 1.173 66 P CA 0.209 63.321 63.100 0.021 0.000 0.768 66 P CB 0.396 32.105 31.700 0.015 0.000 0.758 67 S N 3.300 119.021 115.700 0.034 0.000 2.632 67 S HA 0.588 5.347 4.470 0.482 0.000 0.289 67 S C -2.341 172.286 174.600 0.045 0.000 1.115 67 S CA -1.787 56.436 58.200 0.037 0.000 0.889 67 S CB 1.871 65.089 63.200 0.029 0.000 1.116 67 S HN 0.016 nan 8.310 nan 0.000 0.486 68 P HA 0.077 nan 4.420 nan 0.000 0.223 68 P C 1.113 178.440 177.300 0.044 0.000 1.144 68 P CA 1.362 64.494 63.100 0.053 0.000 0.783 68 P CB -0.068 31.660 31.700 0.046 0.000 0.771 69 A N -1.695 121.145 122.820 0.034 0.000 2.030 69 A HA 0.075 4.684 4.320 0.482 0.000 0.215 69 A C 1.139 178.743 177.584 0.034 0.000 1.164 69 A CA 0.959 53.012 52.037 0.027 0.000 0.697 69 A CB -0.263 18.749 19.000 0.020 0.000 0.827 69 A HN 0.019 nan 8.150 nan 0.000 0.457 70 K N 0.181 120.605 120.400 0.038 0.000 2.731 70 K HA 0.395 5.004 4.320 0.482 0.000 0.257 70 K C -0.781 175.844 176.600 0.042 0.000 1.032 70 K CA -0.342 55.969 56.287 0.040 0.000 0.983 70 K CB 0.525 33.045 32.500 0.033 0.000 1.248 70 K HN 0.575 nan 8.250 nan 0.000 0.484 71 R N 1.335 121.866 120.500 0.052 0.000 2.733 71 R HA 0.549 5.178 4.340 0.482 0.000 0.272 71 R C -0.999 175.338 176.300 0.061 0.000 1.029 71 R CA -1.084 55.046 56.100 0.050 0.000 0.888 71 R CB 0.600 30.932 30.300 0.054 0.000 1.251 71 R HN 0.279 nan 8.270 nan 0.000 0.464 72 N N -0.476 118.262 118.700 0.063 0.000 2.476 72 N HA 0.589 5.618 4.740 0.482 0.000 0.275 72 N C -0.985 174.579 175.510 0.091 0.000 1.190 72 N CA -0.269 52.839 53.050 0.096 0.000 0.977 72 N CB 1.788 40.368 38.487 0.156 0.000 1.200 72 N HN 0.690 nan 8.380 nan 0.000 0.515 73 A N 0.142 123.025 122.820 0.106 0.000 2.355 73 A HA 0.679 5.288 4.320 0.482 0.000 0.324 73 A C -0.891 176.771 177.584 0.131 0.000 1.117 73 A CA -0.582 51.499 52.037 0.073 0.000 0.785 73 A CB 1.142 20.146 19.000 0.006 0.000 1.254 73 A HN 0.355 nan 8.150 nan 0.000 0.453 74 V N 2.411 122.386 119.914 0.101 0.000 2.443 74 V HA 0.378 4.787 4.120 0.482 0.000 0.293 74 V C -0.626 175.521 176.094 0.088 0.000 1.021 74 V CA -0.407 61.980 62.300 0.146 0.000 0.848 74 V CB 1.616 33.537 31.823 0.163 0.000 0.998 74 V HN 0.695 nan 8.190 nan 0.000 0.424 75 V N 7.207 127.164 119.914 0.073 0.000 2.427 75 V HA 0.639 5.048 4.120 0.482 0.000 0.286 75 V C 0.091 176.195 176.094 0.017 0.000 1.034 75 V CA -0.318 61.980 62.300 -0.003 0.000 0.893 75 V CB 1.367 33.145 31.823 -0.076 0.000 0.982 75 V HN 0.937 nan 8.190 nan 0.000 0.452 76 M N 3.376 122.974 119.600 -0.002 0.000 2.618 76 M HA 0.857 5.626 4.480 0.482 0.000 0.281 76 M C -0.049 176.235 176.300 -0.027 0.000 1.267 76 M CA -0.589 54.709 55.300 -0.003 0.000 0.845 76 M CB 2.173 34.816 32.600 0.072 0.000 1.732 76 M HN 0.585 nan 8.290 nan 0.000 0.461 77 G N 0.654 109.429 108.800 -0.042 0.000 2.507 77 G HA2 0.303 4.552 3.960 0.482 0.000 0.271 77 G HA3 0.303 4.552 3.960 0.482 0.000 0.271 77 G C 0.295 175.208 174.900 0.021 0.000 1.189 77 G CA -0.605 44.474 45.100 -0.034 0.000 0.859 77 G HN 0.972 nan 8.290 nan 0.000 0.542 78 R N 0.422 120.932 120.500 0.018 0.000 2.096 78 R HA -0.116 4.513 4.340 0.482 0.000 0.240 78 R C 2.308 178.682 176.300 0.123 0.000 1.139 78 R CA 1.784 57.926 56.100 0.070 0.000 0.952 78 R CB -0.304 30.016 30.300 0.033 0.000 0.854 78 R HN 0.611 nan 8.270 nan 0.000 0.436 79 K N -0.745 119.688 120.400 0.056 0.000 2.160 79 K HA -0.119 4.490 4.320 0.482 0.000 0.206 79 K C 2.001 178.618 176.600 0.028 0.000 1.047 79 K CA 1.988 58.295 56.287 0.034 0.000 0.930 79 K CB -0.116 32.384 32.500 -0.000 0.000 0.720 79 K HN 0.246 nan 8.250 nan 0.000 0.450 80 T N 0.397 114.971 114.554 0.033 0.000 2.857 80 T HA -0.146 4.493 4.350 0.482 0.000 0.266 80 T C 1.149 175.889 174.700 0.066 0.000 1.048 80 T CA 0.747 62.854 62.100 0.012 0.000 1.139 80 T CB -0.136 68.727 68.868 -0.009 0.000 0.874 80 T HN 0.473 nan 8.240 nan 0.000 0.455 81 W N 2.245 123.515 121.300 -0.049 0.000 2.388 81 W HA -0.109 4.840 4.660 0.482 0.000 0.294 81 W C 1.080 177.582 176.519 -0.028 0.000 1.212 81 W CA 0.925 58.250 57.345 -0.032 0.000 1.271 81 W CB -0.215 29.230 29.460 -0.025 0.000 1.126 81 W HN 0.215 nan 8.180 nan 0.000 0.535 82 D N 0.238 120.681 120.400 0.071 0.000 2.178 82 D HA -0.129 4.800 4.640 0.482 0.000 0.202 82 D C 2.268 178.496 176.300 -0.119 0.000 0.974 82 D CA 1.489 55.466 54.000 -0.038 0.000 0.841 82 D CB -0.447 40.376 40.800 0.039 0.000 0.953 82 D HN 0.048 nan 8.370 nan 0.000 0.478 83 S N 0.207 115.847 115.700 -0.100 0.000 2.474 83 S HA -0.014 4.745 4.470 0.482 0.000 0.235 83 S C 1.150 175.661 174.600 -0.149 0.000 0.997 83 S CA 0.149 58.280 58.200 -0.116 0.000 0.949 83 S CB 0.128 63.263 63.200 -0.110 0.000 0.766 83 S HN 0.260 nan 8.310 nan 0.000 0.517 84 I N 2.990 123.432 120.570 -0.214 0.000 2.396 84 I HA 0.169 4.628 4.170 0.482 0.000 0.289 84 I C -2.543 173.455 176.117 -0.199 0.000 1.056 84 I CA -2.501 58.663 61.300 -0.226 0.000 1.365 84 I CB 0.557 38.343 38.000 -0.356 0.000 1.407 84 I HN -0.175 nan 8.210 nan 0.000 0.509 85 P HA -0.008 nan 4.420 nan 0.000 0.258 85 P C -1.963 175.259 177.300 -0.129 0.000 1.172 85 P CA -0.644 62.446 63.100 -0.017 0.000 0.762 85 P CB 0.088 31.929 31.700 0.235 0.000 0.764 86 P HA -0.268 nan 4.420 nan 0.000 0.218 86 P C 1.200 178.372 177.300 -0.214 0.000 1.152 86 P CA 2.018 65.000 63.100 -0.197 0.000 0.857 86 P CB -0.212 31.409 31.700 -0.132 0.000 0.787 87 K N -1.900 118.325 120.400 -0.291 0.000 2.288 87 K HA -0.047 4.562 4.320 0.482 0.000 0.201 87 K C 0.700 176.969 176.600 -0.552 0.000 1.048 87 K CA 1.257 57.273 56.287 -0.452 0.000 0.956 87 K CB -0.655 31.459 32.500 -0.643 0.000 0.746 87 K HN 0.117 nan 8.250 nan 0.000 0.461 88 F N 2.145 122.019 119.950 -0.125 0.000 2.750 88 F HA 0.318 5.134 4.527 0.482 0.000 0.297 88 F C -0.044 175.639 175.800 -0.196 0.000 1.138 88 F CA -0.725 57.198 58.000 -0.129 0.000 1.346 88 F CB 0.321 39.251 39.000 -0.117 0.000 0.965 88 F HN -0.199 nan 8.300 nan 0.000 0.514 89 R N 1.715 122.129 120.500 -0.144 0.000 2.514 89 R HA 0.431 5.060 4.340 0.482 0.000 0.301 89 R C -2.668 173.545 176.300 -0.145 0.000 0.962 89 R CA -1.728 54.198 56.100 -0.289 0.000 0.882 89 R CB 1.442 31.344 30.300 -0.664 0.000 1.143 89 R HN -0.084 nan 8.270 nan 0.000 0.452 90 P HA 0.189 nan 4.420 nan 0.000 0.281 90 P C -0.427 176.844 177.300 -0.048 0.000 1.281 90 P CA -0.644 62.470 63.100 0.024 0.000 0.811 90 P CB 0.879 32.723 31.700 0.239 0.000 1.154 91 L N 2.018 123.266 121.223 0.042 0.000 2.534 91 L HA 0.133 4.762 4.340 0.482 0.000 0.271 91 L C -1.520 175.355 176.870 0.008 0.000 1.178 91 L CA -1.497 53.366 54.840 0.039 0.000 0.907 91 L CB -0.506 41.616 42.059 0.105 0.000 1.164 91 L HN 0.265 nan 8.230 nan 0.000 0.482 92 P HA 0.027 nan 4.420 nan 0.000 0.269 92 P C 0.745 178.055 177.300 0.015 0.000 1.209 92 P CA 0.368 63.470 63.100 0.003 0.000 0.776 92 P CB 1.095 32.815 31.700 0.034 0.000 0.876 93 G N 1.697 110.519 108.800 0.038 0.000 2.162 93 G HA2 -0.254 3.995 3.960 0.482 0.000 0.260 93 G HA3 -0.254 3.995 3.960 0.482 0.000 0.260 93 G C 0.112 175.025 174.900 0.021 0.000 0.976 93 G CA 0.098 45.214 45.100 0.028 0.000 0.655 93 G HN 0.687 nan 8.290 nan 0.000 0.533 94 R N -1.143 119.376 120.500 0.031 0.000 2.740 94 R HA 0.628 5.257 4.340 0.482 0.000 0.273 94 R C -0.366 175.968 176.300 0.057 0.000 0.998 94 R CA -0.999 55.123 56.100 0.038 0.000 0.900 94 R CB 1.556 31.868 30.300 0.019 0.000 1.223 94 R HN 0.125 nan 8.270 nan 0.000 0.466 95 L N 2.633 123.890 121.223 0.058 0.000 2.313 95 L HA 0.271 4.900 4.340 0.482 0.000 0.282 95 L C -0.709 176.180 176.870 0.033 0.000 1.092 95 L CA 0.012 54.881 54.840 0.048 0.000 0.831 95 L CB 0.412 42.492 42.059 0.035 0.000 1.159 95 L HN 0.644 nan 8.230 nan 0.000 0.442 96 N N 4.917 123.641 118.700 0.040 0.000 2.437 96 N HA 0.173 5.202 4.740 0.482 0.000 0.243 96 N C -0.897 174.570 175.510 -0.072 0.000 1.041 96 N CA -0.443 52.636 53.050 0.049 0.000 0.940 96 N CB 1.781 40.378 38.487 0.184 0.000 1.133 96 N HN 0.320 nan 8.380 nan 0.000 0.506 97 V N 3.553 123.419 119.914 -0.081 0.000 2.333 97 V HA 0.207 4.616 4.120 0.482 0.000 0.274 97 V C 0.294 176.300 176.094 -0.147 0.000 1.028 97 V CA -0.619 61.591 62.300 -0.150 0.000 0.851 97 V CB 1.301 33.025 31.823 -0.165 0.000 1.000 97 V HN 0.287 nan 8.190 nan 0.000 0.456 98 V N 6.743 126.520 119.914 -0.229 0.000 2.398 98 V HA 0.413 4.822 4.120 0.482 0.000 0.286 98 V C 0.071 176.058 176.094 -0.177 0.000 1.026 98 V CA -0.589 61.576 62.300 -0.225 0.000 0.868 98 V CB 1.689 33.241 31.823 -0.451 0.000 0.982 98 V HN 0.636 nan 8.190 nan 0.000 0.443 99 L N 4.388 125.540 121.223 -0.119 0.000 2.313 99 L HA 0.622 5.251 4.340 0.482 0.000 0.282 99 L C 0.292 177.114 176.870 -0.080 0.000 1.092 99 L CA 0.452 55.234 54.840 -0.096 0.000 0.831 99 L CB 1.120 43.131 42.059 -0.079 0.000 1.159 99 L HN 0.727 nan 8.230 nan 0.000 0.442 100 S N 0.914 116.569 115.700 -0.075 0.000 2.535 100 S HA 0.347 5.106 4.470 0.482 0.000 0.272 100 S C -0.015 174.563 174.600 -0.038 0.000 1.149 100 S CA -0.484 57.685 58.200 -0.052 0.000 0.888 100 S CB 1.778 64.941 63.200 -0.062 0.000 1.110 100 S HN 0.615 nan 8.310 nan 0.000 0.463 101 S N 1.847 117.535 115.700 -0.019 0.000 2.588 101 S HA 0.309 5.068 4.470 0.482 0.000 0.245 101 S C 0.830 175.432 174.600 0.004 0.000 1.021 101 S CA 0.459 58.652 58.200 -0.012 0.000 1.006 101 S CB -0.187 63.008 63.200 -0.009 0.000 0.830 101 S HN 1.021 nan 8.310 nan 0.000 0.468 102 T N -1.724 112.840 114.554 0.016 0.000 3.491 102 T HA 0.353 4.992 4.350 0.482 0.000 0.284 102 T C 0.325 175.094 174.700 0.114 0.000 0.905 102 T CA -0.322 61.806 62.100 0.047 0.000 1.017 102 T CB -0.525 68.362 68.868 0.033 0.000 1.202 102 T HN 0.276 nan 8.240 nan 0.000 0.518 103 L N 1.781 123.061 121.223 0.096 0.000 2.472 103 L HA 0.647 5.276 4.340 0.482 0.000 0.260 103 L C 0.482 177.385 176.870 0.056 0.000 1.209 103 L CA -0.301 54.646 54.840 0.179 0.000 0.817 103 L CB 0.963 43.054 42.059 0.054 0.000 1.106 103 L HN 0.266 nan 8.230 nan 0.000 0.479 104 T N -1.446 113.082 114.554 -0.044 0.000 2.865 104 T HA 0.192 4.831 4.350 0.482 0.000 0.294 104 T C 0.854 175.440 174.700 -0.189 0.000 1.119 104 T CA -0.394 61.552 62.100 -0.256 0.000 1.007 104 T CB 1.811 70.318 68.868 -0.602 0.000 1.225 104 T HN 0.695 nan 8.240 nan 0.000 0.515 105 T N 1.633 116.084 114.554 -0.172 0.000 2.699 105 T HA -0.134 4.505 4.350 0.482 0.000 0.268 105 T C 1.932 176.585 174.700 -0.079 0.000 1.036 105 T CA 1.295 63.319 62.100 -0.127 0.000 1.147 105 T CB -0.102 68.711 68.868 -0.092 0.000 0.862 105 T HN 0.371 nan 8.240 nan 0.000 0.446 106 Q N 0.404 120.149 119.800 -0.091 0.000 2.079 106 Q HA -0.064 4.565 4.340 0.482 0.000 0.200 106 Q C 2.123 178.175 176.000 0.088 0.000 0.974 106 Q CA 1.513 57.308 55.803 -0.014 0.000 0.840 106 Q CB -0.479 28.241 28.738 -0.030 0.000 0.898 106 Q HN 0.761 nan 8.270 nan 0.000 0.430 107 H N -0.576 118.487 119.070 -0.012 0.000 2.319 107 H HA -0.173 4.672 4.556 0.482 0.000 0.297 107 H C 1.961 177.305 175.328 0.026 0.000 1.097 107 H CA 1.016 57.066 56.048 0.002 0.000 1.285 107 H CB 0.258 30.011 29.762 -0.014 0.000 1.368 107 H HN 0.088 nan 8.280 nan 0.000 0.495 108 L N -0.033 121.258 121.223 0.113 0.000 2.046 108 L HA -0.158 4.471 4.340 0.482 0.000 0.208 108 L C 2.353 179.346 176.870 0.206 0.000 1.077 108 L CA 0.969 55.862 54.840 0.089 0.000 0.747 108 L CB -0.629 41.262 42.059 -0.280 0.000 0.896 108 L HN 0.210 nan 8.230 nan 0.000 0.432 109 L N -0.448 120.850 121.223 0.125 0.000 2.012 109 L HA -0.238 4.391 4.340 0.482 0.000 0.210 109 L C 2.107 179.061 176.870 0.140 0.000 1.073 109 L CA 1.802 56.727 54.840 0.140 0.000 0.748 109 L CB -0.767 41.345 42.059 0.088 0.000 0.891 109 L HN 0.330 nan 8.230 nan 0.000 0.431 110 D N -0.925 119.547 120.400 0.121 0.000 2.264 110 D HA -0.104 4.826 4.640 0.482 0.000 0.208 110 D C 1.996 178.351 176.300 0.091 0.000 0.966 110 D CA 1.194 55.251 54.000 0.094 0.000 0.864 110 D CB -0.240 40.610 40.800 0.083 0.000 0.933 110 D HN 0.500 nan 8.370 nan 0.000 0.499 111 G N 0.514 109.392 108.800 0.129 0.000 2.559 111 G HA2 -0.064 4.185 3.960 0.482 0.000 0.216 111 G HA3 -0.064 4.185 3.960 0.482 0.000 0.216 111 G C 0.786 175.732 174.900 0.076 0.000 1.126 111 G CA 0.051 45.219 45.100 0.112 0.000 0.778 111 G HN 0.216 nan 8.290 nan 0.000 0.543 112 L N 0.600 121.879 121.223 0.093 0.000 2.290 112 L HA 0.265 4.894 4.340 0.482 0.000 0.284 112 L C -1.363 175.524 176.870 0.029 0.000 1.078 112 L CA -1.994 52.879 54.840 0.056 0.000 0.815 112 L CB 1.402 43.525 42.059 0.106 0.000 1.162 112 L HN -0.100 nan 8.230 nan 0.000 0.435 113 P HA -0.202 nan 4.420 nan 0.000 0.207 113 P C -0.368 176.930 177.300 -0.003 0.000 0.926 113 P CA 1.054 64.143 63.100 -0.018 0.000 0.982 113 P CB -0.061 31.609 31.700 -0.050 0.000 0.686 114 D N 0.126 120.521 120.400 -0.008 0.000 2.414 114 D HA -0.049 4.880 4.640 0.482 0.000 0.242 114 D C 0.472 176.778 176.300 0.011 0.000 1.129 114 D CA 0.088 54.087 54.000 -0.002 0.000 0.885 114 D CB 0.766 41.560 40.800 -0.010 0.000 1.198 114 D HN 0.272 nan 8.370 nan 0.000 0.437 115 E N 0.780 120.984 120.200 0.007 0.000 2.285 115 E HA -0.115 4.524 4.350 0.482 0.000 0.194 115 E C 1.517 178.116 176.600 -0.002 0.000 0.997 115 E CA 0.453 56.859 56.400 0.010 0.000 0.845 115 E CB 0.131 29.836 29.700 0.007 0.000 0.782 115 E HN 0.570 nan 8.360 nan 0.000 0.491 116 E N 0.747 120.940 120.200 -0.011 0.000 2.160 116 E HA -0.240 4.399 4.350 0.482 0.000 0.195 116 E C 1.788 178.354 176.600 -0.056 0.000 0.991 116 E CA 1.332 57.715 56.400 -0.028 0.000 0.810 116 E CB 0.012 29.695 29.700 -0.027 0.000 0.742 116 E HN 0.252 nan 8.360 nan 0.000 0.466 117 K N -0.149 120.225 120.400 -0.042 0.000 2.361 117 K HA 0.106 4.715 4.320 0.482 0.000 0.194 117 K C 1.625 178.228 176.600 0.006 0.000 1.032 117 K CA -0.009 56.223 56.287 -0.092 0.000 1.048 117 K CB 0.225 32.742 32.500 0.028 0.000 0.842 117 K HN -0.146 nan 8.250 nan 0.000 0.526 118 R N 0.563 121.085 120.500 0.037 0.000 2.357 118 R HA 0.099 4.728 4.340 0.482 0.000 0.202 118 R C 0.717 177.045 176.300 0.046 0.000 1.047 118 R CA 0.622 56.762 56.100 0.067 0.000 1.034 118 R CB -0.057 30.274 30.300 0.052 0.000 0.875 118 R HN 0.347 nan 8.270 nan 0.000 0.473 119 N N -1.128 117.576 118.700 0.006 0.000 2.218 119 N HA -0.023 5.006 4.740 0.482 0.000 0.224 119 N C 0.919 176.406 175.510 -0.037 0.000 1.248 119 N CA 0.077 53.125 53.050 -0.003 0.000 0.875 119 N CB 0.437 38.918 38.487 -0.009 0.000 1.165 119 N HN 0.062 nan 8.380 nan 0.000 0.485 120 L N 1.012 122.160 121.223 -0.125 0.000 2.478 120 L HA 0.091 4.720 4.340 0.482 0.000 0.223 120 L C 0.783 177.502 176.870 -0.251 0.000 1.140 120 L CA 1.617 56.322 54.840 -0.226 0.000 0.842 120 L CB -0.167 41.673 42.059 -0.364 0.000 0.953 120 L HN 0.135 nan 8.230 nan 0.000 0.452 121 H N -1.708 117.391 119.070 0.048 0.000 2.784 121 H HA 0.419 5.264 4.556 0.482 0.000 0.273 121 H C 1.915 177.280 175.328 0.062 0.000 1.112 121 H CA 0.392 56.478 56.048 0.064 0.000 1.162 121 H CB 0.216 30.030 29.762 0.086 0.000 1.586 121 H HN 0.309 nan 8.280 nan 0.000 0.548 122 A N 0.660 123.558 122.820 0.129 0.000 2.076 122 A HA -0.142 4.467 4.320 0.482 0.000 0.220 122 A C 1.701 179.334 177.584 0.082 0.000 1.160 122 A CA 1.644 53.734 52.037 0.088 0.000 0.653 122 A CB 0.000 19.031 19.000 0.051 0.000 0.801 122 A HN 0.287 nan 8.150 nan 0.000 0.455 123 D N -0.541 119.915 120.400 0.094 0.000 2.240 123 D HA 0.002 4.931 4.640 0.482 0.000 0.206 123 D C 1.253 177.618 176.300 0.107 0.000 0.963 123 D CA 0.951 55.004 54.000 0.089 0.000 0.863 123 D CB -0.153 40.694 40.800 0.078 0.000 0.973 123 D HN 0.354 nan 8.370 nan 0.000 0.501 124 S N 0.443 116.225 115.700 0.136 0.000 2.701 124 S HA 0.180 4.939 4.470 0.482 0.000 0.220 124 S C 0.719 175.369 174.600 0.083 0.000 0.954 124 S CA 0.115 58.388 58.200 0.122 0.000 0.936 124 S CB 0.196 63.488 63.200 0.152 0.000 0.777 124 S HN 0.197 nan 8.310 nan 0.000 0.518 125 I N 0.517 121.120 120.570 0.054 0.000 2.656 125 I HA 0.520 4.979 4.170 0.482 0.000 0.292 125 I C -1.157 174.918 176.117 -0.070 0.000 1.144 125 I CA -0.763 60.518 61.300 -0.031 0.000 1.038 125 I CB 2.398 40.377 38.000 -0.035 0.000 1.244 125 I HN -0.182 nan 8.210 nan 0.000 0.420 126 V N 4.772 124.599 119.914 -0.144 0.000 2.817 126 V HA 0.810 5.219 4.120 0.482 0.000 0.303 126 V C -1.027 174.947 176.094 -0.201 0.000 1.151 126 V CA -0.164 62.056 62.300 -0.135 0.000 0.929 126 V CB 1.989 33.757 31.823 -0.092 0.000 1.030 126 V HN 0.855 nan 8.190 nan 0.000 0.427 127 A N 5.582 128.292 122.820 -0.184 0.000 2.312 127 A HA 0.880 5.489 4.320 0.482 0.000 0.326 127 A C -0.931 176.569 177.584 -0.140 0.000 1.172 127 A CA -0.519 51.402 52.037 -0.194 0.000 0.821 127 A CB 1.677 20.562 19.000 -0.192 0.000 1.166 127 A HN 1.125 nan 8.150 nan 0.000 0.493 128 V N 3.221 123.055 119.914 -0.134 0.000 2.444 128 V HA 0.229 4.638 4.120 0.482 0.000 0.294 128 V C 0.088 176.131 176.094 -0.084 0.000 1.022 128 V CA -0.875 61.363 62.300 -0.103 0.000 0.850 128 V CB 1.622 33.379 31.823 -0.112 0.000 0.992 128 V HN 0.908 nan 8.190 nan 0.000 0.426 129 N N 4.176 122.837 118.700 -0.065 0.000 2.895 129 N HA 0.434 5.463 4.740 0.482 0.000 0.277 129 N C 0.130 175.615 175.510 -0.042 0.000 1.185 129 N CA 0.998 54.018 53.050 -0.050 0.000 1.106 129 N CB 0.512 38.974 38.487 -0.040 0.000 1.422 129 N HN 0.999 nan 8.380 nan 0.000 0.521 130 G N -0.444 108.328 108.800 -0.046 0.000 2.336 130 G HA2 0.355 4.604 3.960 0.482 0.000 0.286 130 G HA3 0.355 4.604 3.960 0.482 0.000 0.286 130 G C -0.515 174.358 174.900 -0.046 0.000 1.269 130 G CA -0.267 44.809 45.100 -0.039 0.000 0.873 130 G HN 0.461 nan 8.290 nan 0.000 0.494 131 G N -1.351 107.424 108.800 -0.042 0.000 2.532 131 G HA2 0.585 4.834 3.960 0.482 0.000 0.291 131 G HA3 0.585 4.834 3.960 0.482 0.000 0.291 131 G C 1.154 176.010 174.900 -0.072 0.000 1.349 131 G CA 0.246 45.318 45.100 -0.047 0.000 1.038 131 G HN 1.232 nan 8.290 nan 0.000 0.518 132 L N -0.261 120.911 121.223 -0.085 0.000 2.013 132 L HA -0.135 4.494 4.340 0.482 0.000 0.212 132 L C 2.590 179.368 176.870 -0.154 0.000 1.073 132 L CA 2.874 57.628 54.840 -0.144 0.000 0.753 132 L CB -0.640 41.324 42.059 -0.159 0.000 0.890 132 L HN 0.857 nan 8.230 nan 0.000 0.432 133 E N -1.177 118.967 120.200 -0.094 0.000 2.097 133 E HA -0.331 4.308 4.350 0.482 0.000 0.196 133 E C 2.085 178.646 176.600 -0.064 0.000 1.000 133 E CA 1.660 58.021 56.400 -0.065 0.000 0.804 133 E CB -0.055 29.635 29.700 -0.016 0.000 0.740 133 E HN 0.603 nan 8.360 nan 0.000 0.454 134 Q N 0.117 119.881 119.800 -0.059 0.000 2.124 134 Q HA -0.066 4.563 4.340 0.482 0.000 0.202 134 Q C 1.937 177.891 176.000 -0.076 0.000 0.977 134 Q CA 1.633 57.404 55.803 -0.053 0.000 0.850 134 Q CB -0.408 28.303 28.738 -0.046 0.000 0.901 134 Q HN 0.408 nan 8.270 nan 0.000 0.429 135 A N 0.229 122.984 122.820 -0.109 0.000 1.902 135 A HA -0.133 4.476 4.320 0.482 0.000 0.217 135 A C 2.012 179.507 177.584 -0.149 0.000 1.181 135 A CA 1.186 53.138 52.037 -0.143 0.000 0.623 135 A CB -0.686 18.213 19.000 -0.168 0.000 0.818 135 A HN 0.356 nan 8.150 nan 0.000 0.443 136 L N -1.368 119.761 121.223 -0.156 0.000 2.141 136 L HA -0.108 4.521 4.340 0.482 0.000 0.209 136 L C 2.752 179.582 176.870 -0.067 0.000 1.094 136 L CA 1.393 56.153 54.840 -0.134 0.000 0.763 136 L CB -0.420 41.546 42.059 -0.155 0.000 0.908 136 L HN 0.430 nan 8.230 nan 0.000 0.437 137 R N 0.244 120.714 120.500 -0.051 0.000 2.092 137 R HA -0.143 4.486 4.340 0.482 0.000 0.231 137 R C 2.344 178.643 176.300 -0.002 0.000 1.119 137 R CA 1.013 57.102 56.100 -0.018 0.000 0.970 137 R CB -0.067 30.225 30.300 -0.013 0.000 0.864 137 R HN 0.271 nan 8.270 nan 0.000 0.440 138 L N 0.602 121.813 121.223 -0.020 0.000 2.027 138 L HA -0.124 4.505 4.340 0.482 0.000 0.206 138 L C 1.621 178.528 176.870 0.063 0.000 1.074 138 L CA 1.547 56.396 54.840 0.016 0.000 0.745 138 L CB -0.556 41.475 42.059 -0.046 0.000 0.898 138 L HN 0.271 nan 8.230 nan 0.000 0.433 139 L N 0.624 121.817 121.223 -0.051 0.000 2.450 139 L HA -0.078 4.551 4.340 0.482 0.000 0.224 139 L C 2.617 179.538 176.870 0.084 0.000 1.149 139 L CA 1.443 56.270 54.840 -0.022 0.000 0.816 139 L CB -1.923 40.074 42.059 -0.103 0.000 0.932 139 L HN 0.327 nan 8.230 nan 0.000 0.449 140 A N -1.182 121.672 122.820 0.056 0.000 2.218 140 A HA 0.063 4.672 4.320 0.482 0.000 0.209 140 A C 1.462 179.087 177.584 0.070 0.000 1.168 140 A CA 0.442 52.505 52.037 0.044 0.000 0.804 140 A CB -0.261 18.748 19.000 0.014 0.000 0.834 140 A HN 0.451 nan 8.150 nan 0.000 0.482 141 S N -0.310 115.455 115.700 0.109 0.000 2.600 141 S HA 0.282 5.041 4.470 0.482 0.000 0.265 141 S C -1.651 172.978 174.600 0.048 0.000 1.325 141 S CA -0.670 57.579 58.200 0.082 0.000 1.002 141 S CB 0.493 63.753 63.200 0.100 0.000 0.921 141 S HN 0.052 nan 8.310 nan 0.000 0.554 142 P HA -0.101 nan 4.420 nan 0.000 0.217 142 P C 1.010 178.259 177.300 -0.084 0.000 1.148 142 P CA 1.125 64.213 63.100 -0.019 0.000 0.828 142 P CB -0.093 31.597 31.700 -0.017 0.000 0.783 143 N N -1.912 116.673 118.700 -0.192 0.000 2.309 143 N HA -0.135 4.894 4.740 0.482 0.000 0.182 143 N C 1.185 176.383 175.510 -0.520 0.000 1.018 143 N CA 1.315 54.118 53.050 -0.413 0.000 0.876 143 N CB -0.353 37.736 38.487 -0.663 0.000 0.972 143 N HN 0.345 nan 8.380 nan 0.000 0.434 144 Y N 0.067 120.367 120.300 0.000 0.000 2.535 144 Y HA 0.254 5.093 4.550 0.481 0.000 0.264 144 Y C 0.706 176.605 175.900 -0.000 0.000 1.087 144 Y CA 0.099 58.199 58.100 -0.001 0.000 1.285 144 Y CB 0.202 38.657 38.460 -0.007 0.000 1.200 144 Y HN -0.241 nan 8.280 nan 0.000 0.514 145 T N 4.207 118.830 114.554 0.116 0.000 2.758 145 T HA 0.231 4.870 4.350 0.482 0.000 0.285 145 T C -2.110 172.610 174.700 0.034 0.000 0.981 145 T CA -1.322 60.818 62.100 0.067 0.000 0.965 145 T CB 1.730 70.630 68.868 0.053 0.000 0.927 145 T HN 0.002 nan 8.240 nan 0.000 0.448 146 P HA 0.110 nan 4.420 nan 0.000 0.261 146 P C 1.316 178.641 177.300 0.041 0.000 1.352 146 P CA -0.073 63.045 63.100 0.031 0.000 0.891 146 P CB 0.102 31.811 31.700 0.015 0.000 1.383 147 S N -0.075 115.652 115.700 0.044 0.000 2.402 147 S HA -0.096 4.663 4.470 0.482 0.000 0.233 147 S C 1.164 175.808 174.600 0.072 0.000 1.030 147 S CA 0.640 58.870 58.200 0.050 0.000 1.003 147 S CB -0.912 62.311 63.200 0.039 0.000 0.813 147 S HN 0.034 nan 8.310 nan 0.000 0.477 148 I N 2.672 123.299 120.570 0.095 0.000 2.337 148 I HA 0.280 4.739 4.170 0.482 0.000 0.291 148 I C 1.466 177.617 176.117 0.057 0.000 1.046 148 I CA -0.220 61.132 61.300 0.087 0.000 1.324 148 I CB 0.881 38.940 38.000 0.098 0.000 1.409 148 I HN 0.435 nan 8.210 nan 0.000 0.494 149 E N 4.458 124.688 120.200 0.050 0.000 2.028 149 E HA -0.063 4.576 4.350 0.482 0.000 0.190 149 E C -0.192 176.421 176.600 0.021 0.000 0.984 149 E CA 1.092 57.516 56.400 0.040 0.000 0.800 149 E CB 0.455 30.181 29.700 0.043 0.000 0.758 149 E HN 0.630 nan 8.360 nan 0.000 0.448 150 T N 0.442 115.001 114.554 0.008 0.000 2.916 150 T HA 0.420 5.059 4.350 0.482 0.000 0.298 150 T C -1.186 173.426 174.700 -0.148 0.000 1.031 150 T CA -0.740 61.300 62.100 -0.099 0.000 0.993 150 T CB 2.156 70.923 68.868 -0.168 0.000 1.045 150 T HN -0.108 nan 8.240 nan 0.000 0.454 151 V N 3.335 123.133 119.914 -0.193 0.000 2.427 151 V HA 0.490 4.899 4.120 0.482 0.000 0.286 151 V C -1.241 174.737 176.094 -0.194 0.000 1.034 151 V CA -0.726 61.522 62.300 -0.087 0.000 0.893 151 V CB 0.700 32.538 31.823 0.027 0.000 0.982 151 V HN 0.816 nan 8.190 nan 0.000 0.452 152 Y N 2.678 123.062 120.300 0.139 0.000 2.331 152 Y HA 0.424 5.263 4.550 0.483 0.000 0.334 152 Y C 0.307 176.336 175.900 0.215 0.000 0.960 152 Y CA -0.516 57.696 58.100 0.188 0.000 1.130 152 Y CB 1.689 40.189 38.460 0.068 0.000 1.164 152 Y HN 0.704 nan 8.280 nan 0.000 0.458 153 C N 7.041 126.615 119.300 0.456 0.000 2.464 153 C HA 0.430 5.179 4.460 0.482 0.000 0.370 153 C C 1.364 176.583 174.990 0.382 0.000 1.267 153 C CA -0.549 58.665 59.018 0.326 0.000 1.781 153 C CB -1.947 26.028 27.740 0.392 0.000 2.431 153 C HN 0.938 nan 8.230 nan 0.000 0.556 154 I N 4.357 125.083 120.570 0.259 0.000 3.941 154 I HA 0.596 5.055 4.170 0.482 0.000 0.335 154 I C 0.624 176.778 176.117 0.061 0.000 1.402 154 I CA 0.347 61.822 61.300 0.291 0.000 1.112 154 I CB -0.339 37.886 38.000 0.377 0.000 1.043 154 I HN 0.843 nan 8.210 nan 0.000 0.395 155 G N -0.207 108.416 108.800 -0.295 0.000 2.337 155 G HA2 0.447 4.696 3.960 0.482 0.000 0.310 155 G HA3 0.447 4.696 3.960 0.482 0.000 0.310 155 G C -0.509 174.073 174.900 -0.530 0.000 1.534 155 G CA -0.133 44.617 45.100 -0.584 0.000 0.982 155 G HN 1.004 nan 8.290 nan 0.000 0.672 156 G N -1.404 107.109 108.800 -0.478 0.000 3.187 156 G HA2 0.477 4.726 3.960 0.482 0.000 0.682 156 G HA3 0.477 4.726 3.960 0.482 0.000 0.682 156 G C 1.056 175.827 174.900 -0.215 0.000 1.266 156 G CA 0.804 45.761 45.100 -0.238 0.000 0.902 156 G HN 2.147 nan 8.290 nan 0.000 0.589 157 G N 0.909 109.713 108.800 0.007 0.000 2.422 157 G HA2 0.057 4.306 3.960 0.482 0.000 0.218 157 G HA3 0.057 4.306 3.960 0.482 0.000 0.218 157 G C 2.249 177.230 174.900 0.134 0.000 1.146 157 G CA 2.121 47.320 45.100 0.165 0.000 0.769 157 G HN 2.074 nan 8.290 nan 0.000 0.547 158 S N 0.019 115.749 115.700 0.050 0.000 2.428 158 S HA -0.004 4.755 4.470 0.482 0.000 0.230 158 S C 2.208 176.828 174.600 0.033 0.000 1.014 158 S CA 1.177 59.404 58.200 0.046 0.000 0.957 158 S CB -0.093 63.120 63.200 0.020 0.000 0.784 158 S HN 0.110 nan 8.310 nan 0.000 0.499 159 V N 0.376 120.271 119.914 -0.032 0.000 2.488 159 V HA -0.049 4.360 4.120 0.482 0.000 0.246 159 V C 2.266 178.400 176.094 0.067 0.000 1.046 159 V CA 1.310 63.578 62.300 -0.053 0.000 1.053 159 V CB -1.085 30.637 31.823 -0.168 0.000 0.679 159 V HN 0.404 nan 8.190 nan 0.000 0.458 160 Y N 1.122 121.506 120.300 0.140 0.000 2.163 160 Y HA -0.088 4.751 4.550 0.481 0.000 0.288 160 Y C 2.632 178.625 175.900 0.155 0.000 1.136 160 Y CA 0.864 59.092 58.100 0.213 0.000 1.147 160 Y CB -1.315 37.334 38.460 0.317 0.000 0.987 160 Y HN 0.178 nan 8.280 nan 0.000 0.509 161 A N -0.078 122.910 122.820 0.280 0.000 1.940 161 A HA -0.269 4.340 4.320 0.482 0.000 0.219 161 A C 2.212 179.869 177.584 0.121 0.000 1.176 161 A CA 2.012 54.143 52.037 0.156 0.000 0.631 161 A CB -0.715 18.358 19.000 0.122 0.000 0.814 161 A HN 0.561 nan 8.150 nan 0.000 0.446 162 E N -0.431 119.840 120.200 0.119 0.000 2.216 162 E HA 0.046 4.685 4.350 0.482 0.000 0.192 162 E C 1.967 178.646 176.600 0.132 0.000 0.988 162 E CA 0.713 57.168 56.400 0.092 0.000 0.834 162 E CB -0.203 29.527 29.700 0.050 0.000 0.772 162 E HN 0.530 nan 8.360 nan 0.000 0.479 163 A N 0.742 123.682 122.820 0.201 0.000 2.015 163 A HA -0.037 4.572 4.320 0.482 0.000 0.219 163 A C 1.924 179.675 177.584 0.279 0.000 1.163 163 A CA 0.664 52.909 52.037 0.345 0.000 0.646 163 A CB -0.265 19.035 19.000 0.499 0.000 0.806 163 A HN 0.308 nan 8.150 nan 0.000 0.448 164 L N -0.417 120.902 121.223 0.160 0.000 2.611 164 L HA 0.134 4.763 4.340 0.482 0.000 0.229 164 L C 0.930 177.832 176.870 0.054 0.000 1.137 164 L CA -0.121 54.752 54.840 0.054 0.000 0.901 164 L CB -0.257 41.761 42.059 -0.069 0.000 1.098 164 L HN 0.499 nan 8.230 nan 0.000 0.456 165 R N -1.284 119.260 120.500 0.073 0.000 2.854 165 R HA 0.641 5.270 4.340 0.482 0.000 0.271 165 R C -2.962 173.361 176.300 0.039 0.000 0.994 165 R CA -2.098 54.031 56.100 0.048 0.000 0.945 165 R CB 0.476 30.807 30.300 0.051 0.000 1.194 165 R HN -0.309 nan 8.270 nan 0.000 0.476 166 P HA 0.089 nan 4.420 nan 0.000 0.272 166 P C -1.855 175.502 177.300 0.095 0.000 1.223 166 P CA -1.129 61.996 63.100 0.041 0.000 0.784 166 P CB 0.567 32.338 31.700 0.118 0.000 0.923 167 P HA 0.005 nan 4.420 nan 0.000 0.235 167 P C 0.571 177.989 177.300 0.197 0.000 1.177 167 P CA 0.580 63.805 63.100 0.209 0.000 0.785 167 P CB -0.099 31.708 31.700 0.178 0.000 0.885 168 C N 0.597 119.996 119.300 0.164 0.000 2.413 168 C HA -0.106 4.643 4.460 0.482 0.000 0.277 168 C C 2.904 178.088 174.990 0.322 0.000 1.265 168 C CA 1.255 60.428 59.018 0.259 0.000 1.752 168 C CB -1.650 26.221 27.740 0.218 0.000 1.998 168 C HN 0.220 nan 8.230 nan 0.000 0.489 169 V N -0.898 119.103 119.914 0.145 0.000 2.568 169 V HA -0.243 4.166 4.120 0.482 0.000 0.253 169 V C 2.125 178.249 176.094 0.051 0.000 1.072 169 V CA 2.152 64.511 62.300 0.097 0.000 1.084 169 V CB -1.241 30.578 31.823 -0.007 0.000 0.676 169 V HN 0.620 nan 8.190 nan 0.000 0.469 170 H N -0.074 119.117 119.070 0.202 0.000 2.559 170 H HA 0.233 5.080 4.556 0.485 0.000 0.273 170 H C 1.710 177.151 175.328 0.188 0.000 1.000 170 H CA 1.168 57.311 56.048 0.160 0.000 1.195 170 H CB 0.232 30.077 29.762 0.139 0.000 1.368 170 H HN 0.446 nan 8.280 nan 0.000 0.592 171 L N 0.272 121.667 121.223 0.286 0.000 2.766 171 L HA 0.110 4.739 4.340 0.482 0.000 0.242 171 L C 0.120 176.984 176.870 -0.009 0.000 1.136 171 L CA -0.210 54.778 54.840 0.245 0.000 0.933 171 L CB 0.665 42.919 42.059 0.325 0.000 1.241 171 L HN -0.022 nan 8.230 nan 0.000 0.522 172 L N 0.916 122.067 121.223 -0.121 0.000 2.407 172 L HA 0.116 4.745 4.340 0.482 0.000 0.282 172 L C 1.241 178.095 176.870 -0.027 0.000 1.110 172 L CA 0.661 55.260 54.840 -0.401 0.000 0.863 172 L CB 0.474 42.465 42.059 -0.113 0.000 1.207 172 L HN 0.139 nan 8.230 nan 0.000 0.454 173 Q N 4.114 123.860 119.800 -0.091 0.000 2.269 173 Q HA 0.346 4.975 4.340 0.482 0.000 0.201 173 Q C 0.187 176.244 176.000 0.096 0.000 0.946 173 Q CA 0.914 56.744 55.803 0.044 0.000 0.877 173 Q CB 0.261 29.029 28.738 0.051 0.000 0.963 173 Q HN 0.734 nan 8.270 nan 0.000 0.472 174 A N -0.005 122.861 122.820 0.077 0.000 2.597 174 A HA 0.644 5.253 4.320 0.482 0.000 0.292 174 A C -1.536 176.034 177.584 -0.023 0.000 1.057 174 A CA -0.683 51.379 52.037 0.041 0.000 0.674 174 A CB 0.890 19.828 19.000 -0.104 0.000 1.278 174 A HN 0.102 nan 8.150 nan 0.000 0.416 175 I N 1.276 121.766 120.570 -0.134 0.000 2.447 175 I HA 0.366 4.825 4.170 0.482 0.000 0.287 175 I C -1.549 174.498 176.117 -0.116 0.000 1.023 175 I CA -0.375 60.885 61.300 -0.068 0.000 1.083 175 I CB 1.616 39.527 38.000 -0.149 0.000 1.245 175 I HN 0.626 nan 8.210 nan 0.000 0.434 176 Y N 5.627 126.028 120.300 0.168 0.000 2.369 176 Y HA 0.495 5.334 4.550 0.482 0.000 0.337 176 Y C 0.229 176.214 175.900 0.141 0.000 0.961 176 Y CA -0.539 57.698 58.100 0.228 0.000 1.186 176 Y CB 1.119 39.812 38.460 0.387 0.000 1.139 176 Y HN 0.449 nan 8.280 nan 0.000 0.494 177 R N 1.894 122.503 120.500 0.182 0.000 2.437 177 R HA 0.572 5.201 4.340 0.482 0.000 0.310 177 R C -1.185 175.118 176.300 0.004 0.000 0.955 177 R CA -0.401 55.708 56.100 0.016 0.000 0.851 177 R CB 1.042 31.316 30.300 -0.044 0.000 1.161 177 R HN 0.590 nan 8.270 nan 0.000 0.446 178 T N 2.919 117.421 114.554 -0.086 0.000 2.794 178 T HA 0.291 4.930 4.350 0.482 0.000 0.280 178 T C -0.643 173.808 174.700 -0.416 0.000 0.987 178 T CA -0.337 61.597 62.100 -0.277 0.000 0.993 178 T CB 1.634 70.370 68.868 -0.219 0.000 0.939 178 T HN 0.475 nan 8.240 nan 0.000 0.449 179 T N 4.729 118.874 114.554 -0.681 0.000 2.788 179 T HA 0.394 5.033 4.350 0.482 0.000 0.296 179 T C 0.072 174.369 174.700 -0.670 0.000 1.009 179 T CA -0.666 60.991 62.100 -0.739 0.000 0.949 179 T CB 0.188 68.395 68.868 -1.102 0.000 0.946 179 T HN 0.349 nan 8.240 nan 0.000 0.453 180 I N 3.695 123.921 120.570 -0.573 0.000 2.312 180 I HA 0.268 4.727 4.170 0.482 0.000 0.291 180 I C 1.172 177.040 176.117 -0.415 0.000 1.031 180 I CA -0.396 60.600 61.300 -0.506 0.000 1.293 180 I CB 0.745 38.280 38.000 -0.775 0.000 1.403 180 I HN 0.531 nan 8.210 nan 0.000 0.484 181 R N 4.253 124.611 120.500 -0.237 0.000 3.907 181 R HA 0.328 4.957 4.340 0.482 0.000 0.241 181 R C 0.305 176.537 176.300 -0.113 0.000 1.784 181 R CA -0.146 55.873 56.100 -0.135 0.000 1.509 181 R CB -0.031 30.245 30.300 -0.040 0.000 1.275 181 R HN 0.666 nan 8.270 nan 0.000 0.642 182 A N 1.134 123.842 122.820 -0.187 0.000 2.290 182 A HA 0.288 4.897 4.320 0.482 0.000 0.310 182 A C 0.288 177.827 177.584 -0.075 0.000 1.202 182 A CA -0.647 51.325 52.037 -0.108 0.000 0.837 182 A CB 0.807 19.747 19.000 -0.100 0.000 1.139 182 A HN 0.314 nan 8.150 nan 0.000 0.509 183 S N 2.634 118.327 115.700 -0.013 0.000 2.411 183 S HA 0.517 5.276 4.470 0.482 0.000 0.304 183 S C -0.395 174.228 174.600 0.038 0.000 1.098 183 S CA -0.429 57.773 58.200 0.004 0.000 1.068 183 S CB 0.229 63.430 63.200 0.002 0.000 1.032 183 S HN 0.709 nan 8.310 nan 0.000 0.511 184 E N 1.272 121.514 120.200 0.070 0.000 2.383 184 E HA 0.384 5.023 4.350 0.482 0.000 0.275 184 E C -0.481 176.169 176.600 0.084 0.000 0.918 184 E CA -0.618 55.847 56.400 0.109 0.000 0.764 184 E CB 2.268 32.109 29.700 0.235 0.000 1.252 184 E HN 0.491 nan 8.360 nan 0.000 0.449 185 S N 0.425 116.156 115.700 0.051 0.000 2.559 185 S HA 0.007 4.766 4.470 0.482 0.000 0.226 185 S C 0.743 175.358 174.600 0.026 0.000 1.000 185 S CA -0.077 58.142 58.200 0.031 0.000 0.948 185 S CB 0.266 63.474 63.200 0.013 0.000 0.870 185 S HN 0.351 nan 8.310 nan 0.000 0.497 186 S N 1.349 117.065 115.700 0.027 0.000 3.864 186 S HA 0.199 4.958 4.470 0.482 0.000 0.202 186 S C -0.258 174.312 174.600 -0.049 0.000 1.402 186 S CA -0.318 57.866 58.200 -0.026 0.000 1.072 186 S CB -1.449 61.713 63.200 -0.064 0.000 1.383 186 S HN 0.545 nan 8.310 nan 0.000 0.458 187 C N 1.948 121.212 119.300 -0.060 0.000 3.482 187 C HA 0.313 5.062 4.460 0.482 0.000 0.208 187 C C 1.628 176.457 174.990 -0.268 0.000 1.306 187 C CA -0.896 58.041 59.018 -0.136 0.000 1.254 187 C CB -1.019 26.660 27.740 -0.101 0.000 1.832 187 C HN 0.679 nan 8.230 nan 0.000 0.554 188 S N 0.750 116.371 115.700 -0.132 0.000 2.441 188 S HA -0.089 4.670 4.470 0.482 0.000 0.242 188 S C 0.737 175.295 174.600 -0.071 0.000 1.018 188 S CA 1.499 59.662 58.200 -0.062 0.000 0.988 188 S CB 0.042 63.237 63.200 -0.009 0.000 0.778 188 S HN 0.599 nan 8.310 nan 0.000 0.498 189 V N 1.540 121.355 119.914 -0.165 0.000 2.628 189 V HA 0.569 4.978 4.120 0.482 0.000 0.306 189 V C -0.770 175.183 176.094 -0.235 0.000 1.045 189 V CA -0.942 61.327 62.300 -0.052 0.000 0.905 189 V CB 1.556 33.414 31.823 0.059 0.000 0.997 189 V HN 0.229 nan 8.190 nan 0.000 0.436 190 F N 2.754 122.784 119.950 0.133 0.000 2.507 190 F HA 0.581 5.397 4.527 0.481 0.000 0.327 190 F C -0.369 175.533 175.800 0.170 0.000 1.068 190 F CA -0.820 57.267 58.000 0.145 0.000 0.965 190 F CB 1.549 40.609 39.000 0.102 0.000 1.192 190 F HN 0.409 nan 8.300 nan 0.000 0.476 191 F N 2.786 122.834 119.950 0.163 0.000 2.385 191 F HA 0.639 5.455 4.527 0.482 0.000 0.360 191 F C -0.531 175.287 175.800 0.030 0.000 1.122 191 F CA -0.713 57.308 58.000 0.034 0.000 1.090 191 F CB 0.504 39.453 39.000 -0.085 0.000 1.150 191 F HN 0.359 nan 8.300 nan 0.000 0.472 192 R N 4.853 125.059 120.500 -0.490 0.000 2.451 192 R HA 0.486 5.115 4.340 0.482 0.000 0.307 192 R C -1.411 174.552 176.300 -0.562 0.000 0.965 192 R CA -0.792 55.078 56.100 -0.383 0.000 0.865 192 R CB 1.922 32.124 30.300 -0.164 0.000 1.174 192 R HN 0.432 nan 8.270 nan 0.000 0.455 193 V N 5.306 124.921 119.914 -0.497 0.000 2.455 193 V HA 0.183 4.592 4.120 0.482 0.000 0.273 193 V C -1.789 174.173 176.094 -0.220 0.000 1.045 193 V CA -1.631 60.388 62.300 -0.470 0.000 0.976 193 V CB 0.740 32.334 31.823 -0.382 0.000 0.993 193 V HN 0.622 nan 8.190 nan 0.000 0.475 194 P HA -0.010 nan 4.420 nan 0.000 0.261 194 P C -0.013 177.353 177.300 0.109 0.000 1.173 194 P CA 0.307 63.422 63.100 0.024 0.000 0.760 194 P CB 0.417 32.188 31.700 0.119 0.000 0.783 195 E N 2.438 122.675 120.200 0.062 0.000 2.366 195 E HA 0.133 4.772 4.350 0.482 0.000 0.266 195 E C -0.141 176.507 176.600 0.079 0.000 1.051 195 E CA -0.553 55.887 56.400 0.067 0.000 0.884 195 E CB 0.510 30.227 29.700 0.028 0.000 1.006 195 E HN 0.328 nan 8.360 nan 0.000 0.417 196 S N 2.667 118.410 115.700 0.072 0.000 2.575 196 S HA 0.198 4.957 4.470 0.482 0.000 0.295 196 S C 1.010 175.626 174.600 0.026 0.000 1.267 196 S CA 0.951 59.178 58.200 0.044 0.000 1.074 196 S CB -0.260 62.957 63.200 0.028 0.000 0.829 196 S HN 0.918 nan 8.310 nan 0.000 0.497 197 G N 3.236 112.047 108.800 0.018 0.000 2.179 197 G HA2 -0.269 3.980 3.960 0.482 0.000 0.260 197 G HA3 -0.269 3.980 3.960 0.482 0.000 0.260 197 G C 0.283 175.195 174.900 0.019 0.000 0.977 197 G CA 0.625 45.733 45.100 0.013 0.000 0.641 197 G HN 1.469 nan 8.290 nan 0.000 0.533 198 T N -2.050 112.520 114.554 0.028 0.000 2.899 198 T HA 0.634 5.273 4.350 0.482 0.000 0.284 198 T C 1.168 175.888 174.700 0.033 0.000 1.004 198 T CA 0.375 62.490 62.100 0.026 0.000 1.043 198 T CB 1.767 70.650 68.868 0.026 0.000 1.013 198 T HN 0.253 nan 8.240 nan 0.000 0.518 199 E N 0.961 121.179 120.200 0.030 0.000 2.085 199 E HA -0.159 4.480 4.350 0.482 0.000 0.194 199 E C 2.426 179.053 176.600 0.044 0.000 0.994 199 E CA 1.193 57.614 56.400 0.036 0.000 0.801 199 E CB -0.443 29.276 29.700 0.030 0.000 0.743 199 E HN 0.830 nan 8.360 nan 0.000 0.453 200 A N 1.516 124.359 122.820 0.040 0.000 2.024 200 A HA -0.109 4.500 4.320 0.482 0.000 0.220 200 A C 2.354 179.976 177.584 0.063 0.000 1.164 200 A CA 1.565 53.627 52.037 0.042 0.000 0.643 200 A CB -0.478 18.538 19.000 0.027 0.000 0.806 200 A HN 0.288 nan 8.150 nan 0.000 0.451 201 A N -1.214 121.651 122.820 0.076 0.000 2.119 201 A HA 0.397 5.006 4.320 0.482 0.000 0.217 201 A C 1.594 179.233 177.584 0.091 0.000 1.153 201 A CA 1.240 53.345 52.037 0.113 0.000 0.692 201 A CB -0.967 18.096 19.000 0.106 0.000 0.799 201 A HN 2.030 nan 8.150 nan 0.000 0.458 202 A N -2.134 120.735 122.820 0.082 0.000 2.560 202 A HA 0.148 4.758 4.320 0.482 0.000 0.299 202 A C 1.944 179.606 177.584 0.130 0.000 1.484 202 A CA 1.413 53.518 52.037 0.113 0.000 0.749 202 A CB -1.965 17.117 19.000 0.138 0.000 1.072 202 A HN 2.529 nan 8.150 nan 0.000 0.426 203 G N -2.288 106.552 108.800 0.066 0.000 2.212 203 G HA2 -0.280 3.969 3.960 0.482 0.000 0.266 203 G HA3 -0.280 3.969 3.960 0.482 0.000 0.266 203 G C 0.244 175.131 174.900 -0.022 0.000 0.978 203 G CA 0.549 45.668 45.100 0.032 0.000 0.632 203 G HN 1.493 nan 8.290 nan 0.000 0.537 204 I N 1.201 121.739 120.570 -0.053 0.000 2.428 204 I HA 0.351 4.810 4.170 0.482 0.000 0.289 204 I C 0.250 176.189 176.117 -0.296 0.000 1.019 204 I CA -0.292 60.864 61.300 -0.240 0.000 1.351 204 I CB 1.174 38.952 38.000 -0.370 0.000 1.412 204 I HN 0.083 nan 8.210 nan 0.000 0.513 205 E N 5.748 125.736 120.200 -0.353 0.000 2.121 205 E HA 0.175 4.814 4.350 0.482 0.000 0.255 205 E C -1.477 174.946 176.600 -0.295 0.000 0.906 205 E CA -0.505 55.759 56.400 -0.227 0.000 0.745 205 E CB 0.721 30.342 29.700 -0.132 0.000 1.155 205 E HN 0.396 nan 8.360 nan 0.000 0.424 206 W N 3.203 124.494 121.300 -0.015 0.000 2.253 206 W HA 0.056 5.007 4.660 0.484 0.000 0.322 206 W C 0.702 177.213 176.519 -0.013 0.000 1.342 206 W CA -0.094 57.241 57.345 -0.017 0.000 1.218 206 W CB 0.544 29.992 29.460 -0.020 0.000 1.205 206 W HN 0.402 nan 8.180 nan 0.000 0.551 207 Q N 2.348 122.281 119.800 0.221 0.000 2.379 207 Q HA 0.566 5.195 4.340 0.482 0.000 0.278 207 Q C -0.817 175.262 176.000 0.131 0.000 1.068 207 Q CA -1.327 54.553 55.803 0.128 0.000 0.816 207 Q CB 1.738 30.507 28.738 0.052 0.000 1.387 207 Q HN 0.445 nan 8.270 nan 0.000 0.413 208 R N 1.157 121.714 120.500 0.095 0.000 2.347 208 R HA 0.027 4.656 4.340 0.482 0.000 0.304 208 R C 0.591 176.934 176.300 0.070 0.000 1.072 208 R CA 0.124 56.272 56.100 0.080 0.000 0.980 208 R CB 0.777 31.114 30.300 0.062 0.000 0.986 208 R HN 0.854 nan 8.270 nan 0.000 0.448 209 E N 1.600 121.842 120.200 0.070 0.000 2.140 209 E HA -0.047 4.592 4.350 0.482 0.000 0.191 209 E C -0.190 176.460 176.600 0.083 0.000 0.973 209 E CA 0.868 57.319 56.400 0.086 0.000 0.829 209 E CB 0.572 30.322 29.700 0.084 0.000 0.781 209 E HN 0.688 nan 8.360 nan 0.000 0.466 210 T N -1.677 112.919 114.554 0.071 0.000 2.853 210 T HA 0.582 5.221 4.350 0.482 0.000 0.311 210 T C -0.789 173.955 174.700 0.074 0.000 1.307 210 T CA -0.898 61.245 62.100 0.072 0.000 1.019 210 T CB 1.842 70.760 68.868 0.083 0.000 1.264 210 T HN 0.120 nan 8.240 nan 0.000 0.497 211 I N 1.911 122.520 120.570 0.065 0.000 2.667 211 I HA 0.493 4.952 4.170 0.482 0.000 0.288 211 I C -0.195 175.951 176.117 0.049 0.000 1.267 211 I CA -0.434 60.907 61.300 0.067 0.000 1.055 211 I CB 1.946 39.949 38.000 0.005 0.000 1.294 211 I HN 1.119 nan 8.210 nan 0.000 0.429 212 S N 5.181 120.942 115.700 0.102 0.000 2.655 212 S HA 0.479 5.238 4.470 0.482 0.000 0.265 212 S C -0.006 174.590 174.600 -0.006 0.000 1.240 212 S CA -0.578 57.667 58.200 0.076 0.000 0.986 212 S CB 1.118 64.421 63.200 0.172 0.000 0.985 212 S HN 0.705 nan 8.310 nan 0.000 0.562 213 E N 0.175 120.359 120.200 -0.026 0.000 2.342 213 E HA 0.168 4.807 4.350 0.482 0.000 0.257 213 E C -0.207 176.338 176.600 -0.091 0.000 1.150 213 E CA -0.553 55.803 56.400 -0.073 0.000 0.926 213 E CB 0.429 30.097 29.700 -0.054 0.000 1.074 213 E HN 0.783 nan 8.360 nan 0.000 0.449 214 E N 1.334 121.468 120.200 -0.110 0.000 2.366 214 E HA 0.054 4.693 4.350 0.482 0.000 0.266 214 E C -1.125 175.370 176.600 -0.175 0.000 1.015 214 E CA -0.336 55.996 56.400 -0.113 0.000 0.906 214 E CB 0.350 30.005 29.700 -0.076 0.000 0.979 214 E HN 0.113 nan 8.360 nan 0.000 0.443 215 L N 3.603 124.604 121.223 -0.369 0.000 2.313 215 L HA 0.467 5.096 4.340 0.482 0.000 0.268 215 L C -0.060 176.633 176.870 -0.296 0.000 1.010 215 L CA -0.599 53.992 54.840 -0.414 0.000 0.814 215 L CB 2.065 43.704 42.059 -0.700 0.000 1.304 215 L HN 0.564 nan 8.230 nan 0.000 0.441 216 T N -0.152 114.386 114.554 -0.027 0.000 2.824 216 T HA 0.512 5.151 4.350 0.482 0.000 0.282 216 T C -0.070 174.789 174.700 0.265 0.000 0.993 216 T CA -0.624 61.550 62.100 0.124 0.000 0.967 216 T CB 1.349 70.253 68.868 0.060 0.000 0.960 216 T HN 0.483 nan 8.240 nan 0.000 0.441 217 S N 1.526 117.390 115.700 0.274 0.000 2.593 217 S HA 0.446 5.205 4.470 0.482 0.000 0.269 217 S C 1.027 175.679 174.600 0.086 0.000 1.334 217 S CA -0.755 57.535 58.200 0.151 0.000 1.015 217 S CB 0.709 63.915 63.200 0.010 0.000 0.912 217 S HN 0.880 nan 8.310 nan 0.000 0.541 218 A N 1.224 124.078 122.820 0.056 0.000 2.708 218 A HA 0.231 4.840 4.320 0.482 0.000 0.293 218 A C 0.893 178.489 177.584 0.020 0.000 1.303 218 A CA -0.587 51.474 52.037 0.040 0.000 0.949 218 A CB -1.002 18.023 19.000 0.043 0.000 1.121 218 A HN 0.910 nan 8.150 nan 0.000 0.542 219 N N -1.443 117.264 118.700 0.011 0.000 2.235 219 N HA 0.326 5.355 4.740 0.482 0.000 0.209 219 N C 1.074 176.587 175.510 0.005 0.000 1.122 219 N CA 0.467 53.517 53.050 0.000 0.000 0.845 219 N CB 0.401 38.880 38.487 -0.014 0.000 1.004 219 N HN 0.411 nan 8.380 nan 0.000 0.499 220 G N 1.730 110.537 108.800 0.012 0.000 2.299 220 G HA2 -0.314 3.935 3.960 0.482 0.000 0.237 220 G HA3 -0.314 3.935 3.960 0.482 0.000 0.237 220 G C 0.774 175.682 174.900 0.013 0.000 1.027 220 G CA 0.199 45.306 45.100 0.011 0.000 0.619 220 G HN 0.441 nan 8.290 nan 0.000 0.513 221 N N 1.456 120.165 118.700 0.014 0.000 2.336 221 N HA 0.154 5.183 4.740 0.482 0.000 0.189 221 N C 0.758 176.280 175.510 0.020 0.000 1.113 221 N CA 0.888 53.947 53.050 0.016 0.000 0.858 221 N CB 0.010 38.507 38.487 0.017 0.000 0.970 221 N HN 0.586 nan 8.380 nan 0.000 0.471 222 E N -0.206 120.010 120.200 0.026 0.000 2.971 222 E HA -0.147 4.492 4.350 0.482 0.000 0.278 222 E C -0.714 175.912 176.600 0.044 0.000 1.009 222 E CA 0.564 56.986 56.400 0.036 0.000 0.862 222 E CB -2.348 27.367 29.700 0.026 0.000 1.436 222 E HN 0.269 nan 8.360 nan 0.000 0.434 223 T N 2.105 116.684 114.554 0.042 0.000 2.891 223 T HA -0.015 4.624 4.350 0.482 0.000 0.296 223 T C 0.602 175.365 174.700 0.106 0.000 1.025 223 T CA 0.391 62.516 62.100 0.041 0.000 1.149 223 T CB 0.625 69.494 68.868 0.002 0.000 1.007 223 T HN -0.043 nan 8.240 nan 0.000 0.528 224 K N 3.386 123.824 120.400 0.063 0.000 2.201 224 K HA 0.432 5.041 4.320 0.482 0.000 0.278 224 K C -0.332 176.308 176.600 0.067 0.000 1.027 224 K CA -0.467 55.854 56.287 0.057 0.000 0.909 224 K CB 1.118 33.626 32.500 0.013 0.000 1.062 224 K HN 0.831 nan 8.250 nan 0.000 0.465 225 Y N 0.373 120.585 120.300 -0.147 0.000 2.624 225 Y HA 0.638 5.477 4.550 0.482 0.000 0.334 225 Y C -1.383 174.368 175.900 -0.249 0.000 1.155 225 Y CA -1.588 56.325 58.100 -0.312 0.000 1.046 225 Y CB 1.144 39.358 38.460 -0.410 0.000 1.316 225 Y HN 0.574 nan 8.280 nan 0.000 0.457 226 Y N -0.281 119.747 120.300 -0.455 0.000 2.625 226 Y HA 0.836 5.675 4.550 0.481 0.000 0.338 226 Y C -2.231 173.387 175.900 -0.469 0.000 1.123 226 Y CA -2.615 55.198 58.100 -0.478 0.000 1.046 226 Y CB 1.165 39.469 38.460 -0.261 0.000 1.299 226 Y HN 0.595 nan 8.280 nan 0.000 0.464 227 F N 0.640 120.644 119.950 0.090 0.000 2.541 227 F HA 0.711 5.527 4.527 0.482 0.000 0.331 227 F C -0.220 175.642 175.800 0.103 0.000 1.057 227 F CA -0.786 57.202 58.000 -0.020 0.000 0.975 227 F CB 2.117 40.988 39.000 -0.215 0.000 1.246 227 F HN 0.521 nan 8.300 nan 0.000 0.484 228 E N 0.864 121.227 120.200 0.273 0.000 2.321 228 E HA 0.275 4.915 4.350 0.482 0.000 0.278 228 E C -1.473 175.208 176.600 0.134 0.000 0.902 228 E CA -1.085 55.428 56.400 0.189 0.000 0.758 228 E CB 2.791 32.597 29.700 0.177 0.000 1.213 228 E HN 0.385 nan 8.360 nan 0.000 0.426 229 K N 4.128 124.569 120.400 0.068 0.000 2.450 229 K HA 0.444 5.053 4.320 0.482 0.000 0.257 229 K C -1.474 175.104 176.600 -0.035 0.000 0.953 229 K CA -0.460 55.785 56.287 -0.071 0.000 0.844 229 K CB 0.707 33.163 32.500 -0.074 0.000 1.103 229 K HN 0.414 nan 8.250 nan 0.000 0.429 230 L N 6.264 127.459 121.223 -0.047 0.000 2.329 230 L HA 0.624 5.253 4.340 0.482 0.000 0.279 230 L C -0.117 176.865 176.870 0.187 0.000 1.014 230 L CA -0.976 53.920 54.840 0.093 0.000 0.814 230 L CB 1.434 43.554 42.059 0.101 0.000 1.257 230 L HN 0.559 nan 8.230 nan 0.000 0.424 231 I N 0.007 120.738 120.570 0.269 0.000 2.828 231 I HA 0.621 5.080 4.170 0.482 0.000 0.302 231 I C -2.712 173.435 176.117 0.050 0.000 1.101 231 I CA -2.485 58.951 61.300 0.227 0.000 1.031 231 I CB 2.519 40.558 38.000 0.066 0.000 1.231 231 I HN 0.295 nan 8.210 nan 0.000 0.427 232 P HA 0.143 nan 4.420 nan 0.000 0.281 232 P C -0.647 176.444 177.300 -0.349 0.000 1.286 232 P CA -0.229 62.444 63.100 -0.711 0.000 0.772 232 P CB 0.926 32.154 31.700 -0.786 0.000 0.862 233 R N 4.017 124.340 120.500 -0.295 0.000 2.523 233 R HA -0.047 4.582 4.340 0.482 0.000 0.281 233 R C 0.305 176.489 176.300 -0.194 0.000 0.969 233 R CA 0.266 56.256 56.100 -0.183 0.000 1.093 233 R CB -0.119 30.095 30.300 -0.144 0.000 0.917 233 R HN 0.375 nan 8.270 nan 0.000 0.408 234 N N 4.146 122.739 118.700 -0.179 0.000 2.817 234 N HA 0.082 5.111 4.740 0.482 0.000 0.234 234 N C 0.262 175.678 175.510 -0.157 0.000 1.066 234 N CA -0.306 52.603 53.050 -0.235 0.000 0.926 234 N CB 0.593 38.855 38.487 -0.377 0.000 1.176 234 N HN 0.529 nan 8.380 nan 0.000 0.506 235 R N 1.630 122.059 120.500 -0.118 0.000 2.096 235 R HA -0.092 4.537 4.340 0.482 0.000 0.235 235 R C 1.041 177.307 176.300 -0.056 0.000 1.127 235 R CA 1.103 57.156 56.100 -0.078 0.000 0.968 235 R CB 0.034 30.289 30.300 -0.075 0.000 0.861 235 R HN 0.648 nan 8.270 nan 0.000 0.440 236 E N 0.549 120.723 120.200 -0.043 0.000 2.058 236 E HA -0.224 4.415 4.350 0.482 0.000 0.194 236 E C 1.889 178.598 176.600 0.182 0.000 0.997 236 E CA 1.177 57.587 56.400 0.016 0.000 0.801 236 E CB -0.111 29.734 29.700 0.241 0.000 0.746 236 E HN 0.431 nan 8.360 nan 0.000 0.450 237 E N 0.882 121.193 120.200 0.184 0.000 2.268 237 E HA -0.179 4.460 4.350 0.482 0.000 0.195 237 E C 1.540 178.271 176.600 0.218 0.000 0.995 237 E CA 0.647 57.220 56.400 0.288 0.000 0.836 237 E CB 0.159 29.920 29.700 0.100 0.000 0.763 237 E HN 0.265 nan 8.360 nan 0.000 0.491 238 E N 0.100 120.354 120.200 0.090 0.000 2.347 238 E HA -0.164 4.475 4.350 0.482 0.000 0.196 238 E C 1.976 178.613 176.600 0.061 0.000 1.008 238 E CA 0.476 56.911 56.400 0.059 0.000 0.852 238 E CB 0.075 29.774 29.700 -0.001 0.000 0.783 238 E HN 0.410 nan 8.360 nan 0.000 0.505 239 Q N 0.012 119.852 119.800 0.066 0.000 2.050 239 Q HA -0.210 4.419 4.340 0.482 0.000 0.202 239 Q C 1.942 177.997 176.000 0.091 0.000 0.980 239 Q CA 1.627 57.447 55.803 0.028 0.000 0.840 239 Q CB -0.299 28.411 28.738 -0.047 0.000 0.898 239 Q HN 0.383 nan 8.270 nan 0.000 0.424 240 Y N 1.081 121.439 120.300 0.096 0.000 2.200 240 Y HA -0.181 4.657 4.550 0.480 0.000 0.290 240 Y C 1.735 177.672 175.900 0.062 0.000 1.137 240 Y CA 1.238 59.409 58.100 0.117 0.000 1.163 240 Y CB -0.034 38.556 38.460 0.215 0.000 0.988 240 Y HN -0.004 nan 8.280 nan 0.000 0.518 241 L N -1.026 120.235 121.223 0.063 0.000 2.072 241 L HA -0.190 4.439 4.340 0.482 0.000 0.205 241 L C 2.563 179.367 176.870 -0.110 0.000 1.079 241 L CA 1.354 56.160 54.840 -0.057 0.000 0.752 241 L CB -0.770 41.323 42.059 0.056 0.000 0.906 241 L HN 0.116 nan 8.230 nan 0.000 0.436 242 S N 0.243 115.906 115.700 -0.062 0.000 2.370 242 S HA -0.192 4.567 4.470 0.482 0.000 0.226 242 S C 1.847 176.389 174.600 -0.096 0.000 1.033 242 S CA 1.376 59.536 58.200 -0.066 0.000 1.011 242 S CB -0.333 62.840 63.200 -0.046 0.000 0.852 242 S HN 0.234 nan 8.310 nan 0.000 0.457 243 L N 1.772 122.920 121.223 -0.125 0.000 2.056 243 L HA -0.008 4.621 4.340 0.482 0.000 0.207 243 L C 2.176 178.941 176.870 -0.175 0.000 1.078 243 L CA 1.525 56.280 54.840 -0.141 0.000 0.749 243 L CB -0.780 41.192 42.059 -0.146 0.000 0.901 243 L HN 0.125 nan 8.230 nan 0.000 0.433 244 V N -0.094 119.657 119.914 -0.272 0.000 2.295 244 V HA -0.311 4.098 4.120 0.482 0.000 0.246 244 V C 2.361 178.375 176.094 -0.133 0.000 1.049 244 V CA 2.024 64.177 62.300 -0.245 0.000 1.024 244 V CB -0.773 30.843 31.823 -0.345 0.000 0.648 244 V HN 0.539 nan 8.190 nan 0.000 0.447 245 D N -0.165 120.167 120.400 -0.114 0.000 2.117 245 D HA -0.212 4.717 4.640 0.482 0.000 0.197 245 D C 2.355 178.622 176.300 -0.056 0.000 0.987 245 D CA 1.446 55.404 54.000 -0.069 0.000 0.829 245 D CB -0.171 40.594 40.800 -0.058 0.000 0.961 245 D HN 0.255 nan 8.370 nan 0.000 0.460 246 R N -0.200 120.262 120.500 -0.063 0.000 2.081 246 R HA -0.071 4.558 4.340 0.482 0.000 0.235 246 R C 2.451 178.725 176.300 -0.043 0.000 1.131 246 R CA 1.137 57.207 56.100 -0.049 0.000 0.960 246 R CB -0.275 29.993 30.300 -0.053 0.000 0.856 246 R HN 0.283 nan 8.270 nan 0.000 0.436 247 I N 0.346 120.884 120.570 -0.054 0.000 2.226 247 I HA -0.293 4.166 4.170 0.482 0.000 0.245 247 I C 2.142 178.242 176.117 -0.028 0.000 1.100 247 I CA 1.297 62.572 61.300 -0.041 0.000 1.374 247 I CB -0.131 37.837 38.000 -0.054 0.000 1.057 247 I HN 0.228 nan 8.210 nan 0.000 0.413 248 I N 0.134 120.686 120.570 -0.030 0.000 2.315 248 I HA -0.239 4.220 4.170 0.482 0.000 0.248 248 I C 2.644 178.754 176.117 -0.012 0.000 1.117 248 I CA 1.252 62.543 61.300 -0.015 0.000 1.404 248 I CB -0.292 37.700 38.000 -0.012 0.000 1.071 248 I HN 0.124 nan 8.210 nan 0.000 0.419 249 R N 0.448 120.938 120.500 -0.018 0.000 2.093 249 R HA -0.052 4.577 4.340 0.482 0.000 0.224 249 R C 1.365 177.658 176.300 -0.011 0.000 1.101 249 R CA 1.135 57.226 56.100 -0.014 0.000 0.979 249 R CB 0.080 30.370 30.300 -0.018 0.000 0.877 249 R HN 0.398 nan 8.270 nan 0.000 0.441 250 E N -0.848 119.344 120.200 -0.013 0.000 2.601 250 E HA 0.142 4.781 4.350 0.482 0.000 0.219 250 E C 0.308 176.904 176.600 -0.007 0.000 0.964 250 E CA -0.304 56.090 56.400 -0.009 0.000 1.050 250 E CB 1.268 30.961 29.700 -0.011 0.000 1.068 250 E HN 0.198 nan 8.360 nan 0.000 0.496 251 G N 1.452 110.247 108.800 -0.009 0.000 2.594 251 G HA2 0.023 4.272 3.960 0.482 0.000 0.243 251 G HA3 0.023 4.272 3.960 0.482 0.000 0.243 251 G C 0.004 174.901 174.900 -0.004 0.000 1.229 251 G CA -0.454 44.642 45.100 -0.005 0.000 0.843 251 G HN 0.024 nan 8.290 nan 0.000 0.578 252 N N -0.093 118.605 118.700 -0.004 0.000 2.458 252 N HA 0.151 5.180 4.740 0.482 0.000 0.270 252 N C -0.083 175.417 175.510 -0.017 0.000 1.102 252 N CA -0.254 52.792 53.050 -0.006 0.000 0.967 252 N CB 2.025 40.507 38.487 -0.008 0.000 1.078 252 N HN 0.115 nan 8.380 nan 0.000 0.471 253 V N 3.091 123.002 119.914 -0.005 0.000 2.530 253 V HA 0.221 4.630 4.120 0.482 0.000 0.282 253 V C 0.483 176.578 176.094 0.003 0.000 1.048 253 V CA -0.011 62.282 62.300 -0.011 0.000 0.997 253 V CB 0.550 32.396 31.823 0.038 0.000 0.987 253 V HN 0.536 nan 8.190 nan 0.000 0.477 254 K N 2.828 123.188 120.400 -0.066 0.000 2.477 254 K HA 0.646 5.255 4.320 0.482 0.000 0.255 254 K C -1.581 174.936 176.600 -0.137 0.000 0.952 254 K CA -1.046 55.224 56.287 -0.029 0.000 0.826 254 K CB 2.329 34.786 32.500 -0.071 0.000 1.331 254 K HN 0.710 nan 8.250 nan 0.000 0.437 255 H N 0.232 119.283 119.070 -0.033 0.000 2.547 255 H HA 0.172 5.017 4.556 0.482 0.000 0.342 255 H C -0.723 174.596 175.328 -0.014 0.000 1.048 255 H CA -0.469 55.568 56.048 -0.018 0.000 1.204 255 H CB 1.236 30.994 29.762 -0.007 0.000 1.493 255 H HN 0.445 nan 8.280 nan 0.000 0.511 256 D N 1.663 122.099 120.400 0.060 0.000 2.341 256 D HA -0.071 4.858 4.640 0.482 0.000 0.235 256 D C 1.259 177.599 176.300 0.066 0.000 1.265 256 D CA 0.060 54.089 54.000 0.049 0.000 0.888 256 D CB 0.994 41.827 40.800 0.054 0.000 1.192 256 D HN 0.659 nan 8.370 nan 0.000 0.462 257 R N 0.156 120.684 120.500 0.047 0.000 2.316 257 R HA -0.073 4.556 4.340 0.482 0.000 0.202 257 R C 1.289 177.615 176.300 0.043 0.000 1.029 257 R CA 0.719 56.843 56.100 0.041 0.000 1.018 257 R CB -1.034 29.285 30.300 0.031 0.000 0.888 257 R HN 0.392 nan 8.270 nan 0.000 0.471 258 T N -4.279 110.307 114.554 0.052 0.000 3.054 258 T HA 0.340 4.979 4.350 0.482 0.000 0.255 258 T C 1.204 175.940 174.700 0.060 0.000 1.035 258 T CA 0.297 62.427 62.100 0.050 0.000 0.941 258 T CB 0.405 69.302 68.868 0.049 0.000 1.026 258 T HN 0.389 nan 8.240 nan 0.000 0.533 259 G N 0.843 109.694 108.800 0.085 0.000 2.176 259 G HA2 -0.213 4.036 3.960 0.482 0.000 0.232 259 G HA3 -0.213 4.036 3.960 0.482 0.000 0.232 259 G C -0.018 174.975 174.900 0.155 0.000 0.986 259 G CA -0.186 44.989 45.100 0.126 0.000 0.643 259 G HN 0.691 nan 8.290 nan 0.000 0.522 260 V N 1.406 121.377 119.914 0.095 0.000 2.508 260 V HA 0.597 5.006 4.120 0.482 0.000 0.281 260 V C 1.217 177.276 176.094 -0.058 0.000 1.041 260 V CA 0.398 62.736 62.300 0.063 0.000 1.016 260 V CB 1.198 33.084 31.823 0.106 0.000 0.984 260 V HN 0.734 nan 8.190 nan 0.000 0.478 261 G N 3.289 111.979 108.800 -0.184 0.000 2.410 261 G HA2 0.752 5.001 3.960 0.482 0.000 0.330 261 G HA3 0.752 5.001 3.960 0.482 0.000 0.330 261 G C -0.316 174.403 174.900 -0.300 0.000 1.142 261 G CA -0.140 44.633 45.100 -0.546 0.000 0.902 261 G HN 0.877 nan 8.290 nan 0.000 0.491 262 T N -1.562 112.787 114.554 -0.343 0.000 2.868 262 T HA 0.629 5.268 4.350 0.482 0.000 0.306 262 T C -1.127 173.469 174.700 -0.173 0.000 1.224 262 T CA -0.780 61.153 62.100 -0.278 0.000 1.012 262 T CB 1.612 70.224 68.868 -0.427 0.000 1.221 262 T HN 0.290 nan 8.240 nan 0.000 0.499 263 L N 2.276 123.437 121.223 -0.102 0.000 2.334 263 L HA 0.866 5.495 4.340 0.482 0.000 0.276 263 L C 0.247 177.102 176.870 -0.024 0.000 1.014 263 L CA -0.165 54.644 54.840 -0.051 0.000 0.815 263 L CB 2.031 44.073 42.059 -0.027 0.000 1.268 263 L HN 1.154 nan 8.230 nan 0.000 0.428 264 S N 1.775 117.470 115.700 -0.009 0.000 2.570 264 S HA 0.915 5.674 4.470 0.482 0.000 0.270 264 S C -0.933 173.687 174.600 0.033 0.000 1.149 264 S CA -0.844 57.372 58.200 0.026 0.000 0.837 264 S CB 1.744 64.970 63.200 0.043 0.000 1.124 264 S HN 0.517 nan 8.310 nan 0.000 0.465 265 I N -1.705 118.897 120.570 0.054 0.000 3.042 265 I HA 0.919 5.378 4.170 0.482 0.000 0.310 265 I C -1.392 174.817 176.117 0.152 0.000 1.117 265 I CA -1.187 60.156 61.300 0.072 0.000 1.003 265 I CB 1.543 39.555 38.000 0.021 0.000 1.228 265 I HN 0.692 nan 8.210 nan 0.000 0.443 266 F N 2.856 122.792 119.950 -0.023 0.000 2.477 266 F HA 0.790 5.608 4.527 0.486 0.000 0.335 266 F C 0.362 176.148 175.800 -0.024 0.000 1.130 266 F CA -0.213 57.775 58.000 -0.020 0.000 0.948 266 F CB 1.290 40.284 39.000 -0.011 0.000 1.154 266 F HN 1.089 nan 8.300 nan 0.000 0.439 267 G N 4.285 112.714 108.800 -0.618 0.000 3.292 267 G HA2 0.479 4.728 3.960 0.482 0.000 0.636 267 G HA3 0.479 4.728 3.960 0.482 0.000 0.636 267 G C -1.174 173.568 174.900 -0.263 0.000 1.069 267 G CA -0.272 44.508 45.100 -0.533 0.000 0.890 267 G HN 1.622 nan 8.290 nan 0.000 0.427 268 A N 2.324 125.001 122.820 -0.238 0.000 2.593 268 A HA 0.998 5.607 4.320 0.482 0.000 0.290 268 A C -0.413 177.073 177.584 -0.165 0.000 1.126 268 A CA 0.041 51.975 52.037 -0.171 0.000 0.695 268 A CB 2.103 21.009 19.000 -0.156 0.000 1.290 268 A HN 1.528 nan 8.150 nan 0.000 0.414 269 Q N 0.215 119.939 119.800 -0.126 0.000 2.309 269 Q HA 0.723 5.352 4.340 0.482 0.000 0.273 269 Q C -1.815 174.132 176.000 -0.087 0.000 1.040 269 Q CA -0.380 55.364 55.803 -0.099 0.000 0.834 269 Q CB 1.877 30.567 28.738 -0.081 0.000 1.345 269 Q HN 0.815 nan 8.270 nan 0.000 0.414 270 M N 2.005 121.573 119.600 -0.052 0.000 2.572 270 M HA 0.595 5.364 4.480 0.482 0.000 0.299 270 M C -0.993 175.205 176.300 -0.169 0.000 1.205 270 M CA -0.764 54.463 55.300 -0.121 0.000 0.876 270 M CB 2.906 35.492 32.600 -0.023 0.000 1.728 270 M HN 0.494 nan 8.290 nan 0.000 0.458 271 R N 1.154 121.397 120.500 -0.428 0.000 2.686 271 R HA 0.791 5.420 4.340 0.482 0.000 0.286 271 R C -2.149 173.764 176.300 -0.644 0.000 0.969 271 R CA -0.337 55.570 56.100 -0.322 0.000 0.898 271 R CB 1.559 31.752 30.300 -0.179 0.000 1.183 271 R HN 0.593 nan 8.270 nan 0.000 0.456 272 F N 0.954 120.935 119.950 0.051 0.000 2.574 272 F HA 0.311 5.121 4.527 0.472 0.000 0.313 272 F C 0.146 175.966 175.800 0.034 0.000 1.130 272 F CA -0.683 57.351 58.000 0.057 0.000 0.936 272 F CB 2.363 41.375 39.000 0.019 0.000 1.219 272 F HN 0.347 nan 8.300 nan 0.000 0.445 273 S N 2.008 117.830 115.700 0.203 0.000 2.565 273 S HA 0.511 5.270 4.470 0.482 0.000 0.274 273 S C 0.044 174.702 174.600 0.097 0.000 1.309 273 S CA -0.313 57.962 58.200 0.124 0.000 1.043 273 S CB 0.613 63.870 63.200 0.094 0.000 0.939 273 S HN 0.575 nan 8.310 nan 0.000 0.504 274 L N 4.069 125.337 121.223 0.075 0.000 2.959 274 L HA 0.397 5.026 4.340 0.482 0.000 0.259 274 L C 0.888 177.793 176.870 0.059 0.000 1.185 274 L CA 0.270 55.139 54.840 0.050 0.000 0.998 274 L CB -0.208 41.888 42.059 0.063 0.000 1.337 274 L HN 0.585 nan 8.230 nan 0.000 0.555 275 R N 0.406 120.945 120.500 0.064 0.000 2.594 275 R HA 0.166 4.795 4.340 0.482 0.000 0.272 275 R C 0.219 176.573 176.300 0.090 0.000 1.074 275 R CA -0.143 55.997 56.100 0.068 0.000 1.105 275 R CB -0.092 30.241 30.300 0.054 0.000 1.008 275 R HN 0.231 nan 8.270 nan 0.000 0.472 276 N N 2.165 120.924 118.700 0.099 0.000 2.727 276 N HA -0.274 4.755 4.740 0.482 0.000 0.249 276 N C -0.775 174.865 175.510 0.216 0.000 1.048 276 N CA 0.549 53.682 53.050 0.139 0.000 0.714 276 N CB -0.909 37.666 38.487 0.147 0.000 0.959 276 N HN 0.837 nan 8.380 nan 0.000 0.544 277 N N -2.175 116.630 118.700 0.175 0.000 2.863 277 N HA -0.194 4.835 4.740 0.482 0.000 0.245 277 N C -0.689 174.922 175.510 0.168 0.000 1.001 277 N CA 0.895 54.069 53.050 0.207 0.000 0.901 277 N CB -0.350 38.294 38.487 0.263 0.000 1.124 277 N HN 0.415 nan 8.380 nan 0.000 0.582 278 R N 1.046 121.577 120.500 0.051 0.000 2.489 278 R HA 0.232 4.861 4.340 0.482 0.000 0.287 278 R C 0.129 176.306 176.300 -0.205 0.000 1.053 278 R CA -0.143 55.840 56.100 -0.194 0.000 1.036 278 R CB 0.536 30.775 30.300 -0.103 0.000 0.966 278 R HN 0.176 nan 8.270 nan 0.000 0.432 279 L N 6.156 127.170 121.223 -0.348 0.000 2.342 279 L HA 0.367 4.996 4.340 0.482 0.000 0.276 279 L C -2.035 174.420 176.870 -0.693 0.000 0.997 279 L CA -1.951 52.636 54.840 -0.422 0.000 0.838 279 L CB 1.978 43.755 42.059 -0.469 0.000 1.224 279 L HN 0.398 nan 8.230 nan 0.000 0.416 280 P HA 0.005 nan 4.420 nan 0.000 0.246 280 P C -0.443 176.192 177.300 -1.109 0.000 1.675 280 P CA 0.208 62.382 63.100 -1.543 0.000 0.908 280 P CB -0.343 30.751 31.700 -1.011 0.000 1.890 281 L N 1.716 122.456 121.223 -0.805 0.000 2.283 281 L HA 0.212 4.841 4.340 0.482 0.000 0.287 281 L C 1.145 178.013 176.870 -0.003 0.000 1.073 281 L CA -0.814 53.771 54.840 -0.425 0.000 0.822 281 L CB 0.544 42.182 42.059 -0.702 0.000 1.186 281 L HN 0.023 nan 8.230 nan 0.000 0.436 282 L N 3.240 124.506 121.223 0.071 0.000 2.559 282 L HA -0.055 4.575 4.340 0.482 0.000 0.282 282 L C 1.583 178.682 176.870 0.381 0.000 1.232 282 L CA 0.243 55.243 54.840 0.267 0.000 0.885 282 L CB 0.382 42.433 42.059 -0.013 0.000 1.131 282 L HN 0.720 nan 8.230 nan 0.000 0.498 283 T N -4.083 110.690 114.554 0.365 0.000 3.037 283 T HA -0.063 4.576 4.350 0.482 0.000 0.251 283 T C 1.496 176.372 174.700 0.294 0.000 1.079 283 T CA 0.488 62.772 62.100 0.307 0.000 1.067 283 T CB -0.143 68.884 68.868 0.264 0.000 0.948 283 T HN 0.756 nan 8.240 nan 0.000 0.496 284 T N -0.871 113.811 114.554 0.214 0.000 3.118 284 T HA 0.203 4.842 4.350 0.482 0.000 0.260 284 T C 0.472 175.234 174.700 0.102 0.000 1.139 284 T CA 0.153 62.311 62.100 0.097 0.000 1.085 284 T CB -0.219 68.647 68.868 -0.003 0.000 0.934 284 T HN 0.498 nan 8.240 nan 0.000 0.518 285 K N 0.786 121.267 120.400 0.135 0.000 2.587 285 K HA 0.284 4.893 4.320 0.482 0.000 0.256 285 K C -0.979 175.710 176.600 0.147 0.000 0.974 285 K CA -0.693 55.664 56.287 0.116 0.000 0.855 285 K CB 1.795 34.353 32.500 0.097 0.000 1.292 285 K HN 0.109 nan 8.250 nan 0.000 0.444 286 R N 3.224 123.805 120.500 0.135 0.000 2.538 286 R HA 0.083 4.712 4.340 0.482 0.000 0.282 286 R C -0.766 175.691 176.300 0.261 0.000 1.009 286 R CA -0.005 56.218 56.100 0.204 0.000 1.063 286 R CB 0.430 30.808 30.300 0.132 0.000 0.945 286 R HN 0.273 nan 8.270 nan 0.000 0.414 287 V N 6.645 126.770 119.914 0.351 0.000 2.539 287 V HA 0.124 4.533 4.120 0.482 0.000 0.292 287 V C 0.245 176.548 176.094 0.348 0.000 1.045 287 V CA -0.449 62.013 62.300 0.270 0.000 0.945 287 V CB 1.331 33.235 31.823 0.135 0.000 0.993 287 V HN 0.722 nan 8.190 nan 0.000 0.464 288 F N 5.060 125.104 119.950 0.156 0.000 2.679 288 F HA 0.055 4.873 4.527 0.483 0.000 0.351 288 F C 1.229 177.038 175.800 0.014 0.000 1.279 288 F CA -0.264 57.816 58.000 0.133 0.000 1.227 288 F CB -0.144 38.966 39.000 0.184 0.000 1.623 288 F HN 0.846 nan 8.300 nan 0.000 0.666 289 W N 5.004 126.234 121.300 -0.118 0.000 2.321 289 W HA -0.249 4.696 4.660 0.476 0.000 0.306 289 W C 1.805 178.043 176.519 -0.468 0.000 1.217 289 W CA 1.541 58.686 57.345 -0.334 0.000 1.257 289 W CB -0.277 29.034 29.460 -0.247 0.000 1.145 289 W HN 0.495 nan 8.180 nan 0.000 0.509 290 R N 0.392 120.536 120.500 -0.594 0.000 2.096 290 R HA -0.113 4.516 4.340 0.482 0.000 0.235 290 R C 2.579 178.278 176.300 -1.002 0.000 1.127 290 R CA 1.960 57.642 56.100 -0.698 0.000 0.968 290 R CB -0.917 29.220 30.300 -0.271 0.000 0.861 290 R HN 0.237 nan 8.270 nan 0.000 0.440 291 G N -0.278 107.537 108.800 -1.641 0.000 2.394 291 G HA2 -0.179 4.070 3.960 0.482 0.000 0.215 291 G HA3 -0.179 4.070 3.960 0.482 0.000 0.215 291 G C 1.386 175.909 174.900 -0.630 0.000 1.165 291 G CA 0.628 45.086 45.100 -1.069 0.000 0.784 291 G HN 0.191 nan 8.290 nan 0.000 0.535 292 V N 0.294 119.633 119.914 -0.958 0.000 2.252 292 V HA -0.264 4.145 4.120 0.482 0.000 0.249 292 V C 2.970 178.550 176.094 -0.857 0.000 1.056 292 V CA 1.980 63.608 62.300 -1.119 0.000 1.022 292 V CB -0.725 30.313 31.823 -1.308 0.000 0.641 292 V HN 0.564 nan 8.190 nan 0.000 0.445 293 C N -0.143 118.478 119.300 -1.132 0.000 2.432 293 C HA -0.121 4.628 4.460 0.482 0.000 0.277 293 C C 2.824 177.528 174.990 -0.477 0.000 1.249 293 C CA 1.140 59.625 59.018 -0.888 0.000 1.725 293 C CB -1.027 26.078 27.740 -1.057 0.000 2.028 293 C HN 0.609 nan 8.230 nan 0.000 0.477 294 E N 0.433 120.363 120.200 -0.451 0.000 2.051 294 E HA -0.224 4.415 4.350 0.482 0.000 0.192 294 E C 2.088 178.545 176.600 -0.239 0.000 0.991 294 E CA 1.424 57.654 56.400 -0.283 0.000 0.799 294 E CB -0.719 28.809 29.700 -0.288 0.000 0.748 294 E HN 0.782 nan 8.360 nan 0.000 0.449 295 E N 0.556 120.567 120.200 -0.315 0.000 2.077 295 E HA -0.192 4.447 4.350 0.482 0.000 0.193 295 E C 2.265 178.592 176.600 -0.455 0.000 0.989 295 E CA 0.668 56.837 56.400 -0.386 0.000 0.800 295 E CB -0.046 29.464 29.700 -0.317 0.000 0.746 295 E HN 0.064 nan 8.360 nan 0.000 0.452 296 L N 0.564 121.627 121.223 -0.268 0.000 2.017 296 L HA -0.182 4.447 4.340 0.482 0.000 0.208 296 L C 2.187 179.086 176.870 0.048 0.000 1.073 296 L CA 1.304 56.124 54.840 -0.032 0.000 0.745 296 L CB -0.459 41.569 42.059 -0.052 0.000 0.894 296 L HN 0.199 nan 8.230 nan 0.000 0.432 297 L N -1.336 119.886 121.223 -0.001 0.000 2.079 297 L HA -0.235 4.394 4.340 0.482 0.000 0.210 297 L C 2.230 179.162 176.870 0.104 0.000 1.081 297 L CA 1.748 56.630 54.840 0.070 0.000 0.752 297 L CB -1.673 40.421 42.059 0.057 0.000 0.896 297 L HN 0.582 nan 8.230 nan 0.000 0.433 298 W N -0.401 120.799 121.300 -0.166 0.000 2.358 298 W HA -0.264 4.684 4.660 0.480 0.000 0.303 298 W C 2.384 178.837 176.519 -0.109 0.000 1.208 298 W CA 1.372 58.608 57.345 -0.182 0.000 1.274 298 W CB -0.354 28.908 29.460 -0.330 0.000 1.138 298 W HN 0.075 nan 8.180 nan 0.000 0.515 299 F N 0.019 119.961 119.950 -0.014 0.000 2.102 299 F HA -0.216 4.601 4.527 0.484 0.000 0.298 299 F C 2.272 177.926 175.800 -0.244 0.000 1.105 299 F CA 1.057 58.845 58.000 -0.353 0.000 1.239 299 F CB -1.531 37.167 39.000 -0.503 0.000 0.991 299 F HN -0.216 nan 8.300 nan 0.000 0.474 300 L N -0.119 121.224 121.223 0.200 0.000 2.127 300 L HA -0.165 4.464 4.340 0.482 0.000 0.211 300 L C 2.096 179.009 176.870 0.072 0.000 1.089 300 L CA 1.598 56.551 54.840 0.189 0.000 0.757 300 L CB -1.249 40.914 42.059 0.172 0.000 0.899 300 L HN 0.177 nan 8.230 nan 0.000 0.434 301 R N -0.425 120.085 120.500 0.015 0.000 2.313 301 R HA 0.106 4.735 4.340 0.482 0.000 0.199 301 R C 1.076 177.335 176.300 -0.067 0.000 0.958 301 R CA 0.550 56.644 56.100 -0.011 0.000 1.047 301 R CB -0.125 30.175 30.300 0.001 0.000 0.955 301 R HN 0.450 nan 8.270 nan 0.000 0.481 302 G N 1.975 110.697 108.800 -0.130 0.000 2.249 302 G HA2 -0.309 3.940 3.960 0.482 0.000 0.273 302 G HA3 -0.309 3.940 3.960 0.482 0.000 0.273 302 G C -0.229 174.565 174.900 -0.177 0.000 1.036 302 G CA 0.228 45.239 45.100 -0.148 0.000 0.824 302 G HN 0.306 nan 8.290 nan 0.000 0.504 303 E N -0.418 119.489 120.200 -0.487 0.000 2.373 303 E HA 0.593 5.232 4.350 0.482 0.000 0.263 303 E C 1.621 177.719 176.600 -0.837 0.000 1.073 303 E CA 0.627 56.636 56.400 -0.652 0.000 0.894 303 E CB 0.668 29.702 29.700 -1.110 0.000 1.008 303 E HN 0.474 nan 8.360 nan 0.000 0.420 304 T N -0.207 114.170 114.554 -0.294 0.000 3.041 304 T HA 0.082 4.721 4.350 0.482 0.000 0.276 304 T C -0.179 174.646 174.700 0.208 0.000 0.948 304 T CA -0.314 61.693 62.100 -0.154 0.000 0.885 304 T CB -0.198 68.618 68.868 -0.087 0.000 1.175 304 T HN 0.313 nan 8.240 nan 0.000 0.529 305 Y N 2.970 123.370 120.300 0.166 0.000 2.477 305 Y HA 0.718 5.557 4.550 0.481 0.000 0.349 305 Y C 1.347 177.386 175.900 0.231 0.000 0.977 305 Y CA -2.083 56.057 58.100 0.067 0.000 1.214 305 Y CB 0.595 39.003 38.460 -0.087 0.000 1.124 305 Y HN 0.240 nan 8.280 nan 0.000 0.521 306 A N 5.242 128.059 122.820 -0.004 0.000 2.121 306 A HA -0.141 4.468 4.320 0.482 0.000 0.218 306 A C 2.288 179.615 177.584 -0.428 0.000 1.154 306 A CA 1.369 53.212 52.037 -0.323 0.000 0.679 306 A CB -0.425 18.438 19.000 -0.228 0.000 0.795 306 A HN 0.801 nan 8.150 nan 0.000 0.458 307 K N 0.437 120.417 120.400 -0.699 0.000 2.147 307 K HA -0.162 4.447 4.320 0.482 0.000 0.205 307 K C 1.693 178.055 176.600 -0.397 0.000 1.049 307 K CA 1.562 57.466 56.287 -0.638 0.000 0.936 307 K CB -0.177 31.694 32.500 -1.049 0.000 0.722 307 K HN 0.463 nan 8.250 nan 0.000 0.446 308 K N 0.170 120.381 120.400 -0.315 0.000 2.152 308 K HA -0.145 4.464 4.320 0.482 0.000 0.206 308 K C 1.911 178.398 176.600 -0.189 0.000 1.048 308 K CA 0.873 57.096 56.287 -0.105 0.000 0.933 308 K CB -0.013 32.566 32.500 0.132 0.000 0.721 308 K HN 0.106 nan 8.250 nan 0.000 0.447 309 L N 0.301 121.306 121.223 -0.364 0.000 2.202 309 L HA 0.014 4.643 4.340 0.482 0.000 0.205 309 L C 2.390 179.066 176.870 -0.323 0.000 1.083 309 L CA 1.340 55.928 54.840 -0.421 0.000 0.790 309 L CB -0.634 41.015 42.059 -0.684 0.000 0.942 309 L HN 0.010 nan 8.230 nan 0.000 0.452 310 S N -0.642 114.885 115.700 -0.288 0.000 2.382 310 S HA -0.168 4.591 4.470 0.482 0.000 0.228 310 S C 1.440 175.925 174.600 -0.192 0.000 1.027 310 S CA 1.364 59.426 58.200 -0.230 0.000 0.991 310 S CB -0.210 62.944 63.200 -0.078 0.000 0.823 310 S HN 0.431 nan 8.310 nan 0.000 0.469 311 D N 0.592 120.904 120.400 -0.147 0.000 2.363 311 D HA 0.078 5.007 4.640 0.482 0.000 0.226 311 D C 1.124 177.373 176.300 -0.085 0.000 1.020 311 D CA 0.589 54.540 54.000 -0.082 0.000 0.892 311 D CB 0.065 40.829 40.800 -0.059 0.000 0.900 311 D HN 0.470 nan 8.370 nan 0.000 0.531 312 K N -0.796 119.520 120.400 -0.139 0.000 2.414 312 K HA 0.254 4.863 4.320 0.482 0.000 0.204 312 K C 0.927 177.456 176.600 -0.119 0.000 1.026 312 K CA 0.118 56.339 56.287 -0.110 0.000 1.108 312 K CB 1.439 33.867 32.500 -0.120 0.000 0.855 312 K HN 0.015 nan 8.250 nan 0.000 0.517 313 G N 1.083 109.758 108.800 -0.209 0.000 2.176 313 G HA2 -0.226 4.023 3.960 0.482 0.000 0.253 313 G HA3 -0.226 4.023 3.960 0.482 0.000 0.253 313 G C 0.032 174.747 174.900 -0.307 0.000 0.979 313 G CA 0.001 44.968 45.100 -0.221 0.000 0.641 313 G HN 0.119 nan 8.290 nan 0.000 0.530 314 V N 2.369 122.073 119.914 -0.350 0.000 2.304 314 V HA 0.405 4.814 4.120 0.482 0.000 0.269 314 V C 0.676 176.572 176.094 -0.331 0.000 1.036 314 V CA -0.714 61.484 62.300 -0.171 0.000 0.840 314 V CB 0.941 32.665 31.823 -0.165 0.000 1.036 314 V HN 0.352 nan 8.190 nan 0.000 0.466 315 H N 5.155 124.238 119.070 0.022 0.000 2.507 315 H HA 0.223 5.068 4.556 0.482 0.000 0.294 315 H C 1.756 177.043 175.328 -0.069 0.000 1.064 315 H CA 0.047 56.075 56.048 -0.033 0.000 1.138 315 H CB 0.479 30.216 29.762 -0.041 0.000 1.515 315 H HN 0.786 nan 8.280 nan 0.000 0.547 316 I N -3.411 117.140 120.570 -0.031 0.000 2.850 316 I HA -0.114 4.346 4.170 0.482 0.000 0.266 316 I C 1.008 176.906 176.117 -0.366 0.000 1.257 316 I CA 1.142 62.310 61.300 -0.219 0.000 1.465 316 I CB -0.199 37.593 38.000 -0.348 0.000 1.091 316 I HN 0.026 nan 8.210 nan 0.000 0.467 317 W N 1.284 122.491 121.300 -0.155 0.000 3.008 317 W HA 0.208 5.155 4.660 0.478 0.000 0.355 317 W C 1.601 178.053 176.519 -0.113 0.000 1.095 317 W CA -0.441 56.818 57.345 -0.144 0.000 1.738 317 W CB 0.108 29.448 29.460 -0.200 0.000 1.091 317 W HN 0.013 nan 8.180 nan 0.000 0.574 318 D N 0.969 121.417 120.400 0.081 0.000 2.127 318 D HA -0.238 4.691 4.640 0.482 0.000 0.190 318 D C 1.594 177.892 176.300 -0.002 0.000 1.000 318 D CA 1.959 55.986 54.000 0.044 0.000 0.839 318 D CB -0.461 40.350 40.800 0.019 0.000 0.955 318 D HN 0.104 nan 8.370 nan 0.000 0.446 319 D N 0.302 120.657 120.400 -0.074 0.000 2.116 319 D HA -0.138 4.791 4.640 0.482 0.000 0.193 319 D C 1.258 177.401 176.300 -0.262 0.000 0.998 319 D CA 1.006 54.921 54.000 -0.141 0.000 0.836 319 D CB -0.585 40.098 40.800 -0.194 0.000 0.951 319 D HN 0.305 nan 8.370 nan 0.000 0.449 320 N N -0.494 118.007 118.700 -0.333 0.000 2.449 320 N HA 0.122 5.151 4.740 0.482 0.000 0.191 320 N C 1.192 176.747 175.510 0.075 0.000 1.161 320 N CA 0.369 53.114 53.050 -0.509 0.000 0.863 320 N CB 0.475 38.773 38.487 -0.314 0.000 0.980 320 N HN 0.108 nan 8.380 nan 0.000 0.458 321 G N -0.582 108.291 108.800 0.122 0.000 3.596 321 G HA2 0.049 4.298 3.960 0.482 0.000 0.274 321 G HA3 0.049 4.298 3.960 0.482 0.000 0.274 321 G C 0.125 175.130 174.900 0.175 0.000 1.007 321 G CA -0.353 44.860 45.100 0.188 0.000 0.825 321 G HN 0.294 nan 8.290 nan 0.000 0.508 322 S N -0.539 115.269 115.700 0.180 0.000 2.632 322 S HA 0.426 5.185 4.470 0.482 0.000 0.271 322 S C 1.364 176.079 174.600 0.190 0.000 1.260 322 S CA -0.476 57.819 58.200 0.160 0.000 1.010 322 S CB 2.345 65.621 63.200 0.128 0.000 0.965 322 S HN 0.059 nan 8.310 nan 0.000 0.534 323 R N 1.397 121.982 120.500 0.142 0.000 2.105 323 R HA -0.058 4.571 4.340 0.482 0.000 0.239 323 R C 2.209 178.578 176.300 0.115 0.000 1.135 323 R CA 2.110 58.285 56.100 0.124 0.000 0.967 323 R CB -1.453 28.903 30.300 0.093 0.000 0.861 323 R HN 0.848 nan 8.270 nan 0.000 0.442 324 A N -0.418 122.474 122.820 0.120 0.000 1.841 324 A HA -0.122 4.487 4.320 0.482 0.000 0.214 324 A C 2.161 179.819 177.584 0.123 0.000 1.195 324 A CA 1.380 53.480 52.037 0.105 0.000 0.611 324 A CB -1.041 18.022 19.000 0.105 0.000 0.835 324 A HN 0.431 nan 8.150 nan 0.000 0.443 325 F N 0.343 120.324 119.950 0.051 0.000 2.065 325 F HA -0.212 4.604 4.527 0.481 0.000 0.298 325 F C 1.907 177.744 175.800 0.061 0.000 1.112 325 F CA 1.865 59.899 58.000 0.057 0.000 1.212 325 F CB -0.399 38.645 39.000 0.074 0.000 0.975 325 F HN 0.136 nan 8.300 nan 0.000 0.476 326 L N 0.481 121.827 121.223 0.205 0.000 2.043 326 L HA -0.281 4.348 4.340 0.482 0.000 0.212 326 L C 2.135 178.982 176.870 -0.038 0.000 1.075 326 L CA 1.940 56.848 54.840 0.113 0.000 0.752 326 L CB -1.274 40.915 42.059 0.217 0.000 0.891 326 L HN 0.153 nan 8.230 nan 0.000 0.432 327 D N -1.280 119.110 120.400 -0.018 0.000 2.219 327 D HA -0.110 4.819 4.640 0.482 0.000 0.205 327 D C 2.335 178.574 176.300 -0.103 0.000 0.970 327 D CA 1.342 55.312 54.000 -0.050 0.000 0.851 327 D CB -0.060 40.732 40.800 -0.013 0.000 0.943 327 D HN 0.450 nan 8.370 nan 0.000 0.488 328 S N 0.214 115.822 115.700 -0.153 0.000 2.423 328 S HA -0.074 4.685 4.470 0.482 0.000 0.231 328 S C 1.731 176.189 174.600 -0.237 0.000 1.014 328 S CA 0.501 58.584 58.200 -0.195 0.000 0.965 328 S CB -0.005 63.041 63.200 -0.258 0.000 0.785 328 S HN 0.078 nan 8.310 nan 0.000 0.495 329 R N 0.735 121.064 120.500 -0.284 0.000 2.317 329 R HA 0.228 4.857 4.340 0.482 0.000 0.208 329 R C 1.590 177.785 176.300 -0.176 0.000 0.914 329 R CA 0.621 56.575 56.100 -0.243 0.000 1.060 329 R CB -0.432 29.710 30.300 -0.262 0.000 1.015 329 R HN 0.661 nan 8.270 nan 0.000 0.498 330 G N 1.248 109.953 108.800 -0.157 0.000 2.143 330 G HA2 -0.246 4.004 3.960 0.482 0.000 0.249 330 G HA3 -0.246 4.004 3.960 0.482 0.000 0.249 330 G C 0.265 175.049 174.900 -0.193 0.000 0.981 330 G CA -0.047 44.968 45.100 -0.142 0.000 0.665 330 G HN 0.298 nan 8.290 nan 0.000 0.528 331 L N 2.254 123.334 121.223 -0.239 0.000 2.796 331 L HA 0.243 4.872 4.340 0.482 0.000 0.235 331 L C 2.260 178.975 176.870 -0.258 0.000 1.344 331 L CA 0.333 54.912 54.840 -0.434 0.000 1.245 331 L CB -0.300 41.442 42.059 -0.528 0.000 1.556 331 L HN 0.395 nan 8.230 nan 0.000 0.423 332 T N -3.197 111.263 114.554 -0.157 0.000 2.867 332 T HA -0.178 4.461 4.350 0.482 0.000 0.268 332 T C 1.571 176.283 174.700 0.019 0.000 1.057 332 T CA 1.131 63.203 62.100 -0.046 0.000 1.136 332 T CB -0.036 68.811 68.868 -0.035 0.000 0.874 332 T HN 0.569 nan 8.240 nan 0.000 0.466 333 E N 0.289 120.493 120.200 0.006 0.000 2.482 333 E HA -0.083 4.556 4.350 0.482 0.000 0.196 333 E C -0.410 176.425 176.600 0.392 0.000 1.047 333 E CA -0.011 56.491 56.400 0.169 0.000 0.869 333 E CB -0.414 29.390 29.700 0.174 0.000 0.836 333 E HN 0.506 nan 8.360 nan 0.000 0.520 334 Y N 2.354 122.756 120.300 0.170 0.000 2.359 334 Y HA 0.214 5.053 4.550 0.482 0.000 0.334 334 Y C 0.959 176.975 175.900 0.194 0.000 1.058 334 Y CA -1.664 56.567 58.100 0.218 0.000 1.244 334 Y CB 0.264 38.827 38.460 0.173 0.000 1.187 334 Y HN 0.072 nan 8.280 nan 0.000 0.510 335 E N 2.167 122.582 120.200 0.358 0.000 2.408 335 E HA -0.016 4.623 4.350 0.482 0.000 0.259 335 E C -0.282 176.469 176.600 0.252 0.000 1.110 335 E CA -0.408 56.136 56.400 0.241 0.000 0.929 335 E CB 0.637 30.454 29.700 0.194 0.000 0.971 335 E HN 0.717 nan 8.360 nan 0.000 0.438 336 E N 2.373 122.699 120.200 0.210 0.000 2.442 336 E HA -0.124 4.515 4.350 0.482 0.000 0.262 336 E C 0.142 176.870 176.600 0.214 0.000 1.004 336 E CA 0.051 56.568 56.400 0.195 0.000 0.928 336 E CB 0.297 30.083 29.700 0.143 0.000 0.937 336 E HN 0.531 nan 8.360 nan 0.000 0.446 337 M N 1.071 120.776 119.600 0.174 0.000 2.961 337 M HA -0.216 4.553 4.480 0.482 0.000 0.198 337 M C -0.487 175.925 176.300 0.187 0.000 0.610 337 M CA 0.827 56.192 55.300 0.108 0.000 0.755 337 M CB -2.091 30.457 32.600 -0.087 0.000 2.707 337 M HN 0.577 nan 8.290 nan 0.000 0.299 338 D N 1.660 122.195 120.400 0.225 0.000 2.365 338 D HA 0.473 5.402 4.640 0.482 0.000 0.237 338 D C 0.995 177.311 176.300 0.028 0.000 1.190 338 D CA -0.074 53.998 54.000 0.119 0.000 0.867 338 D CB 0.413 41.260 40.800 0.077 0.000 1.050 338 D HN 0.441 nan 8.370 nan 0.000 0.491 339 L N 2.967 124.176 121.223 -0.025 0.000 2.554 339 L HA 0.267 4.896 4.340 0.482 0.000 0.226 339 L C 1.530 178.269 176.870 -0.217 0.000 1.137 339 L CA 0.262 55.083 54.840 -0.032 0.000 0.863 339 L CB -0.712 41.299 42.059 -0.080 0.000 0.985 339 L HN 0.629 nan 8.230 nan 0.000 0.451 340 G N 0.790 109.205 108.800 -0.642 0.000 2.685 340 G HA2 -0.179 4.070 3.960 0.482 0.000 0.387 340 G HA3 -0.179 4.070 3.960 0.482 0.000 0.387 340 G C -2.512 171.554 174.900 -1.391 0.000 1.324 340 G CA -0.489 43.897 45.100 -1.189 0.000 0.878 340 G HN 0.019 nan 8.290 nan 0.000 0.527 341 P HA 0.278 nan 4.420 nan 0.000 0.237 341 P C 0.743 177.722 177.300 -0.534 0.000 1.701 341 P CA 0.809 63.115 63.100 -1.323 0.000 0.955 341 P CB -0.660 30.352 31.700 -1.148 0.000 1.937 342 V N -2.303 117.365 119.914 -0.410 0.000 2.997 342 V HA 0.269 4.678 4.120 0.482 0.000 0.311 342 V C 1.207 177.229 176.094 -0.119 0.000 1.066 342 V CA -0.677 61.486 62.300 -0.229 0.000 1.039 342 V CB -0.107 31.631 31.823 -0.141 0.000 1.081 342 V HN 0.171 nan 8.190 nan 0.000 0.467 343 Y N 2.578 122.796 120.300 -0.138 0.000 1.760 343 Y HA -0.416 4.421 4.550 0.479 0.000 0.248 343 Y C 2.463 177.890 175.900 -0.789 0.000 0.734 343 Y CA 3.047 60.891 58.100 -0.426 0.000 1.558 343 Y CB -2.085 36.030 38.460 -0.574 0.000 0.683 343 Y HN 0.877 nan 8.280 nan 0.000 0.764 344 G N -1.231 107.116 108.800 -0.755 0.000 2.507 344 G HA2 -0.330 3.919 3.960 0.482 0.000 0.221 344 G HA3 -0.330 3.919 3.960 0.482 0.000 0.221 344 G C 1.422 176.183 174.900 -0.232 0.000 1.119 344 G CA 1.252 45.934 45.100 -0.696 0.000 0.751 344 G HN 0.502 nan 8.290 nan 0.000 0.574 345 F N 1.010 120.801 119.950 -0.266 0.000 2.134 345 F HA -0.070 4.746 4.527 0.482 0.000 0.299 345 F C 2.866 178.660 175.800 -0.011 0.000 1.097 345 F CA 1.832 59.761 58.000 -0.118 0.000 1.264 345 F CB 0.037 38.903 39.000 -0.223 0.000 1.001 345 F HN 0.085 nan 8.300 nan 0.000 0.479 346 Q N -0.593 119.340 119.800 0.221 0.000 2.167 346 Q HA -0.189 4.440 4.340 0.482 0.000 0.202 346 Q C 2.061 178.321 176.000 0.432 0.000 0.970 346 Q CA 1.361 57.338 55.803 0.290 0.000 0.855 346 Q CB -0.904 28.031 28.738 0.329 0.000 0.911 346 Q HN 0.527 nan 8.270 nan 0.000 0.438 347 W N 1.321 122.684 121.300 0.104 0.000 2.355 347 W HA -0.118 4.848 4.660 0.511 0.000 0.309 347 W C 2.003 178.445 176.519 -0.129 0.000 1.206 347 W CA 0.830 58.185 57.345 0.017 0.000 1.284 347 W CB -0.344 29.055 29.460 -0.101 0.000 1.145 347 W HN 0.145 nan 8.180 nan 0.000 0.502 348 R N -1.549 118.910 120.500 -0.068 0.000 2.282 348 R HA 0.072 4.701 4.340 0.482 0.000 0.195 348 R C 0.113 175.960 176.300 -0.756 0.000 0.909 348 R CA 0.702 56.533 56.100 -0.448 0.000 1.039 348 R CB -0.589 29.305 30.300 -0.676 0.000 1.015 348 R HN 0.276 nan 8.270 nan 0.000 0.513 349 H N -0.775 118.150 119.070 -0.241 0.000 2.716 349 H HA 0.146 4.994 4.556 0.485 0.000 0.230 349 H C -0.831 174.403 175.328 -0.157 0.000 1.401 349 H CA -1.041 54.796 56.048 -0.353 0.000 1.168 349 H CB -0.539 28.645 29.762 -0.964 0.000 1.935 349 H HN -0.067 nan 8.280 nan 0.000 0.538 350 F N 2.020 121.985 119.950 0.025 0.000 2.590 350 F HA 0.264 5.083 4.527 0.487 0.000 0.389 350 F C 1.482 177.356 175.800 0.123 0.000 1.049 350 F CA 1.947 60.014 58.000 0.111 0.000 1.199 350 F CB 0.433 39.508 39.000 0.125 0.000 1.058 350 F HN 0.648 nan 8.300 nan 0.000 0.556 351 G N 3.573 112.134 108.800 -0.399 0.000 2.179 351 G HA2 -0.176 4.073 3.960 0.482 0.000 0.260 351 G HA3 -0.176 4.073 3.960 0.482 0.000 0.260 351 G C 0.242 175.171 174.900 0.048 0.000 0.977 351 G CA -0.034 44.970 45.100 -0.160 0.000 0.641 351 G HN 1.340 nan 8.290 nan 0.000 0.533 352 A N 0.320 123.229 122.820 0.148 0.000 2.440 352 A HA 0.775 5.384 4.320 0.482 0.000 0.251 352 A C 1.016 178.759 177.584 0.265 0.000 1.089 352 A CA 0.995 53.165 52.037 0.221 0.000 0.779 352 A CB 0.417 19.544 19.000 0.212 0.000 1.022 352 A HN 2.104 nan 8.150 nan 0.000 0.492 353 A N 1.855 124.794 122.820 0.198 0.000 2.477 353 A HA 0.456 5.065 4.320 0.482 0.000 0.246 353 A C -0.409 177.313 177.584 0.230 0.000 1.078 353 A CA 0.149 52.279 52.037 0.156 0.000 0.770 353 A CB -0.156 18.904 19.000 0.101 0.000 1.011 353 A HN 0.942 nan 8.150 nan 0.000 0.494 354 Y N 1.721 122.000 120.300 -0.035 0.000 2.387 354 Y HA 0.451 5.290 4.550 0.482 0.000 0.336 354 Y C 1.318 177.184 175.900 -0.058 0.000 1.067 354 Y CA 0.534 58.562 58.100 -0.120 0.000 1.114 354 Y CB 2.004 40.202 38.460 -0.438 0.000 1.208 354 Y HN 0.840 nan 8.280 nan 0.000 0.458 355 T N 0.121 114.394 114.554 -0.468 0.000 3.330 355 T HA 0.341 4.980 4.350 0.482 0.000 0.240 355 T C -0.355 173.782 174.700 -0.940 0.000 0.988 355 T CA 0.047 61.856 62.100 -0.483 0.000 1.253 355 T CB 0.162 68.854 68.868 -0.293 0.000 1.163 355 T HN 0.559 nan 8.240 nan 0.000 0.382 356 H N 0.613 119.332 119.070 -0.585 0.000 3.012 356 H HA 0.322 5.167 4.556 0.482 0.000 0.367 356 H C 0.622 175.628 175.328 -0.536 0.000 1.211 356 H CA -0.210 55.566 56.048 -0.453 0.000 1.139 356 H CB 1.322 30.934 29.762 -0.250 0.000 1.838 356 H HN 0.455 nan 8.280 nan 0.000 0.550 357 H N 0.620 119.596 119.070 -0.158 0.000 2.518 357 H HA -0.091 4.754 4.556 0.481 0.000 0.292 357 H C 0.020 175.324 175.328 -0.039 0.000 1.068 357 H CA 1.216 57.262 56.048 -0.004 0.000 1.275 357 H CB 0.057 29.798 29.762 -0.035 0.000 1.375 357 H HN 0.449 nan 8.280 nan 0.000 0.563 358 D N 1.472 121.346 120.400 -0.876 0.000 2.224 358 D HA 0.091 5.020 4.640 0.482 0.000 0.205 358 D C 1.253 177.312 176.300 -0.402 0.000 0.965 358 D CA 0.767 54.361 54.000 -0.677 0.000 0.852 358 D CB -0.050 40.379 40.800 -0.617 0.000 0.947 358 D HN 0.523 nan 8.370 nan 0.000 0.494 359 A N 1.041 123.602 122.820 -0.432 0.000 2.475 359 A HA 0.004 4.613 4.320 0.482 0.000 0.239 359 A C 0.611 177.772 177.584 -0.705 0.000 1.087 359 A CA -0.059 51.605 52.037 -0.622 0.000 0.779 359 A CB 0.199 18.650 19.000 -0.915 0.000 1.036 359 A HN 0.037 nan 8.150 nan 0.000 0.506 360 N N 0.241 118.549 118.700 -0.654 0.000 2.457 360 N HA 0.270 5.299 4.740 0.482 0.000 0.250 360 N C -1.038 174.095 175.510 -0.628 0.000 0.982 360 N CA -0.025 52.733 53.050 -0.486 0.000 0.941 360 N CB 0.495 38.789 38.487 -0.322 0.000 1.120 360 N HN 0.554 nan 8.380 nan 0.000 0.505 361 Y N 0.511 120.617 120.300 -0.324 0.000 2.485 361 Y HA 0.198 5.037 4.550 0.483 0.000 0.260 361 Y C 0.029 175.575 175.900 -0.590 0.000 1.173 361 Y CA -0.618 57.177 58.100 -0.508 0.000 1.252 361 Y CB 0.131 38.134 38.460 -0.762 0.000 1.123 361 Y HN 0.363 nan 8.280 nan 0.000 0.524 362 D N 0.651 120.791 120.400 -0.432 0.000 2.531 362 D HA 0.159 5.088 4.640 0.482 0.000 0.239 362 D C 1.443 177.330 176.300 -0.690 0.000 1.144 362 D CA 1.695 55.228 54.000 -0.777 0.000 0.869 362 D CB 0.713 40.680 40.800 -1.390 0.000 1.160 362 D HN 0.541 nan 8.370 nan 0.000 0.484 363 G N 2.184 110.802 108.800 -0.303 0.000 2.162 363 G HA2 -0.277 3.972 3.960 0.482 0.000 0.260 363 G HA3 -0.277 3.972 3.960 0.482 0.000 0.260 363 G C 0.263 175.232 174.900 0.116 0.000 0.976 363 G CA -0.068 45.122 45.100 0.151 0.000 0.655 363 G HN 0.487 nan 8.290 nan 0.000 0.533 364 Q N 0.306 120.149 119.800 0.072 0.000 2.243 364 Q HA 0.540 5.169 4.340 0.482 0.000 0.252 364 Q C 1.003 177.101 176.000 0.163 0.000 0.909 364 Q CA 0.674 56.526 55.803 0.081 0.000 0.922 364 Q CB 1.236 29.981 28.738 0.012 0.000 1.215 364 Q HN 1.575 nan 8.270 nan 0.000 0.427 365 G N 0.988 109.872 108.800 0.140 0.000 2.645 365 G HA2 -0.251 3.998 3.960 0.482 0.000 0.246 365 G HA3 -0.251 3.998 3.960 0.482 0.000 0.246 365 G C -0.665 174.336 174.900 0.167 0.000 1.322 365 G CA -0.415 44.781 45.100 0.161 0.000 0.898 365 G HN 0.482 nan 8.290 nan 0.000 0.573 366 V N 1.283 121.319 119.914 0.202 0.000 2.364 366 V HA 0.393 4.802 4.120 0.482 0.000 0.272 366 V C 0.185 176.344 176.094 0.109 0.000 1.036 366 V CA 0.073 62.469 62.300 0.160 0.000 0.880 366 V CB 1.575 33.501 31.823 0.170 0.000 0.991 366 V HN 0.731 nan 8.190 nan 0.000 0.460 367 D N 4.270 124.703 120.400 0.055 0.000 2.483 367 D HA 0.142 5.071 4.640 0.482 0.000 0.220 367 D C 1.214 177.521 176.300 0.010 0.000 1.173 367 D CA 0.084 54.078 54.000 -0.010 0.000 0.964 367 D CB 0.926 41.722 40.800 -0.007 0.000 1.046 367 D HN 0.616 nan 8.370 nan 0.000 0.517 368 Q N 2.310 122.129 119.800 0.033 0.000 2.084 368 Q HA -0.142 4.487 4.340 0.482 0.000 0.202 368 Q C 1.775 177.763 176.000 -0.019 0.000 0.978 368 Q CA 0.850 56.677 55.803 0.040 0.000 0.844 368 Q CB 0.368 29.174 28.738 0.114 0.000 0.898 368 Q HN 0.557 nan 8.270 nan 0.000 0.426 369 I N 1.323 121.832 120.570 -0.103 0.000 2.179 369 I HA -0.260 4.199 4.170 0.482 0.000 0.242 369 I C 2.348 178.407 176.117 -0.096 0.000 1.088 369 I CA 1.509 62.709 61.300 -0.167 0.000 1.357 369 I CB -1.057 36.829 38.000 -0.189 0.000 1.051 369 I HN 0.242 nan 8.210 nan 0.000 0.409 370 K N 1.201 121.569 120.400 -0.053 0.000 2.063 370 K HA -0.170 4.439 4.320 0.482 0.000 0.208 370 K C 2.212 178.797 176.600 -0.026 0.000 1.048 370 K CA 1.658 57.928 56.287 -0.027 0.000 0.928 370 K CB -0.019 32.483 32.500 0.004 0.000 0.713 370 K HN 0.248 nan 8.250 nan 0.000 0.442 371 A N 1.285 124.097 122.820 -0.014 0.000 1.902 371 A HA -0.137 4.472 4.320 0.482 0.000 0.217 371 A C 2.082 179.657 177.584 -0.016 0.000 1.181 371 A CA 1.513 53.548 52.037 -0.004 0.000 0.623 371 A CB -0.545 18.463 19.000 0.013 0.000 0.818 371 A HN 0.361 nan 8.150 nan 0.000 0.443 372 I N -0.632 119.924 120.570 -0.024 0.000 2.315 372 I HA -0.196 4.263 4.170 0.482 0.000 0.248 372 I C 2.335 178.383 176.117 -0.114 0.000 1.117 372 I CA 0.877 62.150 61.300 -0.045 0.000 1.404 372 I CB -0.261 37.716 38.000 -0.038 0.000 1.071 372 I HN 0.153 nan 8.210 nan 0.000 0.419 373 V N 0.624 120.463 119.914 -0.126 0.000 2.295 373 V HA -0.251 4.158 4.120 0.482 0.000 0.246 373 V C 2.513 178.556 176.094 -0.084 0.000 1.049 373 V CA 1.780 64.002 62.300 -0.129 0.000 1.024 373 V CB -0.551 31.211 31.823 -0.102 0.000 0.648 373 V HN 0.393 nan 8.190 nan 0.000 0.447 374 E N -0.039 120.128 120.200 -0.054 0.000 2.110 374 E HA -0.163 4.476 4.350 0.482 0.000 0.193 374 E C 2.303 178.880 176.600 -0.037 0.000 0.988 374 E CA 1.771 58.148 56.400 -0.038 0.000 0.804 374 E CB -0.539 29.148 29.700 -0.023 0.000 0.745 374 E HN 0.610 nan 8.360 nan 0.000 0.458 375 T N 1.805 116.338 114.554 -0.036 0.000 2.777 375 T HA -0.101 4.538 4.350 0.482 0.000 0.266 375 T C 1.807 176.484 174.700 -0.039 0.000 1.040 375 T CA 0.447 62.531 62.100 -0.027 0.000 1.141 375 T CB -0.133 68.728 68.868 -0.011 0.000 0.868 375 T HN 0.003 nan 8.240 nan 0.000 0.444 376 L N 1.299 122.486 121.223 -0.061 0.000 2.079 376 L HA -0.020 4.609 4.340 0.482 0.000 0.210 376 L C 2.183 179.015 176.870 -0.062 0.000 1.081 376 L CA 1.714 56.511 54.840 -0.072 0.000 0.752 376 L CB -0.729 41.258 42.059 -0.121 0.000 0.896 376 L HN 0.248 nan 8.230 nan 0.000 0.433 377 K N -1.669 118.696 120.400 -0.058 0.000 2.305 377 K HA -0.029 4.580 4.320 0.482 0.000 0.199 377 K C 1.784 178.361 176.600 -0.039 0.000 1.047 377 K CA 1.416 57.674 56.287 -0.049 0.000 0.976 377 K CB 0.111 32.583 32.500 -0.047 0.000 0.765 377 K HN 0.516 nan 8.250 nan 0.000 0.474 378 T N -2.665 111.868 114.554 -0.035 0.000 3.038 378 T HA 0.043 4.682 4.350 0.482 0.000 0.244 378 T C 0.757 175.441 174.700 -0.027 0.000 1.016 378 T CA 0.093 62.176 62.100 -0.028 0.000 1.098 378 T CB 0.115 68.970 68.868 -0.022 0.000 0.954 378 T HN -0.081 nan 8.240 nan 0.000 0.469 379 N N 2.146 120.829 118.700 -0.028 0.000 2.711 379 N HA 0.345 5.374 4.740 0.482 0.000 0.263 379 N C -2.209 173.281 175.510 -0.035 0.000 1.667 379 N CA -2.070 50.964 53.050 -0.028 0.000 0.785 379 N CB 1.400 39.876 38.487 -0.018 0.000 1.231 379 N HN 0.022 nan 8.380 nan 0.000 0.503 380 P HA -0.104 nan 4.420 nan 0.000 0.222 380 P C -0.093 177.153 177.300 -0.091 0.000 1.142 380 P CA 1.094 64.155 63.100 -0.066 0.000 0.788 380 P CB 0.448 32.102 31.700 -0.076 0.000 0.767 381 D N -0.583 119.769 120.400 -0.079 0.000 2.340 381 D HA -0.014 4.915 4.640 0.482 0.000 0.220 381 D C 0.664 176.942 176.300 -0.038 0.000 1.039 381 D CA 0.234 54.181 54.000 -0.089 0.000 0.866 381 D CB -0.576 40.182 40.800 -0.069 0.000 0.913 381 D HN 0.274 nan 8.370 nan 0.000 0.523 382 D N 0.958 121.347 120.400 -0.018 0.000 2.488 382 D HA -0.049 4.880 4.640 0.482 0.000 0.238 382 D C 0.534 176.854 176.300 0.034 0.000 1.138 382 D CA 0.157 54.162 54.000 0.008 0.000 0.873 382 D CB 0.783 41.590 40.800 0.011 0.000 1.183 382 D HN 0.037 nan 8.370 nan 0.000 0.458 383 R N 2.824 123.348 120.500 0.039 0.000 2.515 383 R HA 0.145 4.774 4.340 0.482 0.000 0.294 383 R C 0.622 176.949 176.300 0.046 0.000 1.021 383 R CA -0.026 56.109 56.100 0.057 0.000 1.081 383 R CB 0.573 30.903 30.300 0.050 0.000 1.263 383 R HN 0.265 nan 8.270 nan 0.000 0.557 384 R N 0.077 120.603 120.500 0.044 0.000 2.600 384 R HA 0.285 4.914 4.340 0.482 0.000 0.392 384 R C -0.090 176.244 176.300 0.058 0.000 1.032 384 R CA -0.159 55.962 56.100 0.035 0.000 1.139 384 R CB 0.656 30.968 30.300 0.021 0.000 1.400 384 R HN 0.015 nan 8.270 nan 0.000 0.566 385 M N 3.020 122.677 119.600 0.095 0.000 3.011 385 M HA 0.270 5.039 4.480 0.482 0.000 0.292 385 M C -0.746 175.685 176.300 0.218 0.000 1.440 385 M CA 0.325 55.723 55.300 0.164 0.000 1.552 385 M CB -0.029 32.691 32.600 0.200 0.000 1.187 385 M HN 0.101 nan 8.290 nan 0.000 0.520 386 L N 0.053 121.370 121.223 0.157 0.000 2.540 386 L HA 0.885 5.514 4.340 0.482 0.000 0.256 386 L C -1.186 175.757 176.870 0.121 0.000 1.001 386 L CA -1.251 53.634 54.840 0.076 0.000 0.843 386 L CB 1.832 43.847 42.059 -0.073 0.000 1.436 386 L HN 0.401 nan 8.230 nan 0.000 0.410 387 F N -1.418 118.522 119.950 -0.017 0.000 2.588 387 F HA 0.938 5.748 4.527 0.472 0.000 0.314 387 F C -0.446 175.342 175.800 -0.019 0.000 1.069 387 F CA -0.681 57.287 58.000 -0.052 0.000 0.931 387 F CB 2.045 40.966 39.000 -0.133 0.000 1.260 387 F HN 0.674 nan 8.300 nan 0.000 0.465 388 T N 0.239 114.930 114.554 0.228 0.000 2.896 388 T HA 0.692 5.331 4.350 0.482 0.000 0.297 388 T C -0.169 174.890 174.700 0.598 0.000 1.108 388 T CA -0.023 62.252 62.100 0.291 0.000 1.004 388 T CB 1.690 70.686 68.868 0.214 0.000 1.159 388 T HN 1.135 nan 8.240 nan 0.000 0.499 389 A N 2.244 125.438 122.820 0.623 0.000 2.382 389 A HA 0.280 4.889 4.320 0.482 0.000 0.228 389 A C 0.549 178.368 177.584 0.392 0.000 1.217 389 A CA -0.504 51.873 52.037 0.566 0.000 0.923 389 A CB 0.086 19.395 19.000 0.515 0.000 0.979 389 A HN 0.792 nan 8.150 nan 0.000 0.515 390 W N 2.457 123.924 121.300 0.277 0.000 2.510 390 W HA 0.260 5.208 4.660 0.481 0.000 0.388 390 W C -0.751 175.926 176.519 0.264 0.000 1.092 390 W CA -0.186 57.278 57.345 0.199 0.000 1.562 390 W CB 0.204 29.759 29.460 0.158 0.000 1.603 390 W HN 0.250 nan 8.180 nan 0.000 0.396 391 N N 7.160 125.781 118.700 -0.133 0.000 2.706 391 N HA 0.220 5.249 4.740 0.482 0.000 0.240 391 N C -1.880 173.465 175.510 -0.274 0.000 1.039 391 N CA -2.106 50.890 53.050 -0.091 0.000 0.888 391 N CB 1.486 39.773 38.487 -0.332 0.000 1.128 391 N HN 0.051 nan 8.380 nan 0.000 0.512 392 P HA -0.114 nan 4.420 nan 0.000 0.217 392 P C 0.927 178.150 177.300 -0.128 0.000 1.151 392 P CA 1.276 64.276 63.100 -0.167 0.000 0.849 392 P CB 0.437 32.148 31.700 0.019 0.000 0.787 393 S N -1.162 114.484 115.700 -0.089 0.000 2.428 393 S HA -0.018 4.741 4.470 0.482 0.000 0.230 393 S C 1.892 176.418 174.600 -0.123 0.000 1.014 393 S CA 1.224 59.376 58.200 -0.079 0.000 0.957 393 S CB -0.569 62.603 63.200 -0.047 0.000 0.784 393 S HN 0.181 nan 8.310 nan 0.000 0.499 394 A N 0.609 123.318 122.820 -0.185 0.000 2.252 394 A HA 0.392 5.001 4.320 0.482 0.000 0.213 394 A C 1.790 179.243 177.584 -0.218 0.000 1.188 394 A CA -0.110 51.807 52.037 -0.201 0.000 0.863 394 A CB -0.314 18.538 19.000 -0.246 0.000 0.893 394 A HN 0.374 nan 8.150 nan 0.000 0.495 395 L N -0.015 121.052 121.223 -0.260 0.000 2.021 395 L HA -0.187 4.442 4.340 0.482 0.000 0.215 395 L C -0.527 176.240 176.870 -0.173 0.000 1.074 395 L CA 1.909 56.584 54.840 -0.275 0.000 0.760 395 L CB -1.676 40.169 42.059 -0.357 0.000 0.889 395 L HN 0.231 nan 8.230 nan 0.000 0.433 396 P HA -0.132 nan 4.420 nan 0.000 0.222 396 P C 1.167 178.408 177.300 -0.098 0.000 1.147 396 P CA 1.161 64.199 63.100 -0.103 0.000 0.790 396 P CB -0.038 31.608 31.700 -0.089 0.000 0.780 397 R N -1.674 118.764 120.500 -0.103 0.000 2.310 397 R HA 0.226 4.855 4.340 0.482 0.000 0.202 397 R C 0.797 177.085 176.300 -0.021 0.000 0.933 397 R CA 0.311 56.371 56.100 -0.066 0.000 1.054 397 R CB -0.234 30.027 30.300 -0.066 0.000 0.985 397 R HN 0.352 nan 8.270 nan 0.000 0.489 398 M N -0.585 118.971 119.600 -0.073 0.000 2.314 398 M HA 0.266 5.035 4.480 0.482 0.000 0.342 398 M C 1.301 177.648 176.300 0.078 0.000 1.171 398 M CA -0.312 54.957 55.300 -0.052 0.000 1.098 398 M CB 1.634 34.164 32.600 -0.117 0.000 1.559 398 M HN -0.073 nan 8.290 nan 0.000 0.459 399 A N 2.374 125.300 122.820 0.176 0.000 1.933 399 A HA 0.064 4.673 4.320 0.482 0.000 0.218 399 A C 0.485 178.311 177.584 0.404 0.000 1.175 399 A CA 1.519 53.767 52.037 0.350 0.000 0.628 399 A CB 0.057 19.317 19.000 0.435 0.000 0.814 399 A HN 0.622 nan 8.150 nan 0.000 0.444 400 L N -2.042 119.353 121.223 0.287 0.000 2.518 400 L HA 0.551 5.180 4.340 0.482 0.000 0.257 400 L C -2.960 173.969 176.870 0.097 0.000 0.980 400 L CA -1.949 53.041 54.840 0.250 0.000 0.837 400 L CB 2.143 44.394 42.059 0.319 0.000 1.410 400 L HN -0.167 nan 8.230 nan 0.000 0.410 401 P HA 0.358 nan 4.420 nan 0.000 0.279 401 P C -2.631 174.676 177.300 0.013 0.000 1.239 401 P CA -1.129 61.944 63.100 -0.044 0.000 0.789 401 P CB 0.109 31.813 31.700 0.006 0.000 0.933 402 P HA 0.011 nan 4.420 nan 0.000 0.268 402 P C -0.052 177.372 177.300 0.207 0.000 1.205 402 P CA 0.046 63.013 63.100 -0.222 0.000 0.771 402 P CB 0.787 32.271 31.700 -0.360 0.000 0.858 403 C N 1.106 120.556 119.300 0.249 0.000 2.611 403 C HA 0.028 4.777 4.460 0.482 0.000 0.283 403 C C 1.189 176.370 174.990 0.317 0.000 1.340 403 C CA 0.566 59.763 59.018 0.297 0.000 1.716 403 C CB -1.647 26.289 27.740 0.326 0.000 2.134 403 C HN 0.712 nan 8.230 nan 0.000 0.526 404 H N 1.458 120.822 119.070 0.490 0.000 2.761 404 H HA 0.482 5.326 4.556 0.480 0.000 0.284 404 H C 0.268 175.912 175.328 0.526 0.000 1.105 404 H CA -0.468 55.805 56.048 0.376 0.000 1.352 404 H CB -0.025 29.951 29.762 0.356 0.000 1.423 404 H HN 0.400 nan 8.280 nan 0.000 0.464 405 L N 1.119 122.592 121.223 0.416 0.000 2.766 405 L HA 0.448 5.077 4.340 0.482 0.000 0.242 405 L C -0.494 176.558 176.870 0.303 0.000 1.136 405 L CA -0.219 54.882 54.840 0.434 0.000 0.933 405 L CB 0.511 42.852 42.059 0.470 0.000 1.241 405 L HN 0.467 nan 8.230 nan 0.000 0.522 406 L N 0.766 122.066 121.223 0.128 0.000 2.505 406 L HA 0.931 5.560 4.340 0.482 0.000 0.259 406 L C -1.551 175.091 176.870 -0.379 0.000 0.952 406 L CA -0.432 54.324 54.840 -0.139 0.000 0.840 406 L CB 2.096 44.111 42.059 -0.073 0.000 1.358 406 L HN 0.076 nan 8.230 nan 0.000 0.409 407 A N 3.910 126.256 122.820 -0.790 0.000 2.455 407 A HA 0.756 5.365 4.320 0.482 0.000 0.300 407 A C -1.606 175.559 177.584 -0.698 0.000 1.040 407 A CA -0.469 51.086 52.037 -0.803 0.000 0.697 407 A CB 1.764 20.195 19.000 -0.948 0.000 1.265 407 A HN 0.725 nan 8.150 nan 0.000 0.407 408 Q N 1.546 121.025 119.800 -0.535 0.000 2.375 408 Q HA 0.729 5.358 4.340 0.482 0.000 0.271 408 Q C -1.842 173.887 176.000 -0.451 0.000 1.074 408 Q CA -0.508 55.093 55.803 -0.338 0.000 0.808 408 Q CB 1.385 30.023 28.738 -0.166 0.000 1.327 408 Q HN 0.614 nan 8.270 nan 0.000 0.441 409 F N 2.017 122.005 119.950 0.064 0.000 2.440 409 F HA 0.559 5.322 4.527 0.393 0.000 0.328 409 F C -0.650 175.247 175.800 0.162 0.000 1.070 409 F CA -0.562 57.501 58.000 0.105 0.000 1.011 409 F CB 1.316 40.368 39.000 0.087 0.000 1.226 409 F HN 0.525 nan 8.300 nan 0.000 0.491 410 Y N 0.615 121.033 120.300 0.196 0.000 2.519 410 Y HA 0.681 5.288 4.550 0.095 0.000 0.336 410 Y C -1.945 174.017 175.900 0.104 0.000 1.089 410 Y CA -1.045 57.119 58.100 0.107 0.000 1.025 410 Y CB 1.610 40.101 38.460 0.050 0.000 1.318 410 Y HN 0.348 nan 8.280 nan 0.000 0.452 411 V N 4.643 124.266 119.914 -0.486 0.000 2.540 411 V HA 0.758 5.167 4.120 0.482 0.000 0.302 411 V C -1.150 174.669 176.094 -0.458 0.000 1.035 411 V CA -0.454 61.661 62.300 -0.309 0.000 0.873 411 V CB 1.739 33.453 31.823 -0.181 0.000 0.992 411 V HN 0.809 nan 8.190 nan 0.000 0.428 412 S N 2.816 118.424 115.700 -0.153 0.000 2.603 412 S HA 0.480 5.239 4.470 0.482 0.000 0.274 412 S C -0.336 174.263 174.600 -0.001 0.000 1.168 412 S CA -0.836 57.325 58.200 -0.064 0.000 0.963 412 S CB 1.361 64.624 63.200 0.107 0.000 1.078 412 S HN 0.794 nan 8.310 nan 0.000 0.477 413 N N 1.552 120.246 118.700 -0.011 0.000 2.721 413 N HA -0.205 4.824 4.740 0.482 0.000 0.249 413 N C 1.029 176.539 175.510 0.001 0.000 1.072 413 N CA 1.417 54.469 53.050 0.002 0.000 0.710 413 N CB -1.626 36.873 38.487 0.020 0.000 0.993 413 N HN 2.072 nan 8.380 nan 0.000 0.547 414 G N -0.852 107.941 108.800 -0.013 0.000 2.168 414 G HA2 -0.333 3.916 3.960 0.482 0.000 0.263 414 G HA3 -0.333 3.916 3.960 0.482 0.000 0.263 414 G C -0.185 174.717 174.900 0.003 0.000 0.977 414 G CA 0.874 45.968 45.100 -0.010 0.000 0.659 414 G HN 0.621 nan 8.290 nan 0.000 0.533 415 E N -0.636 119.574 120.200 0.018 0.000 2.179 415 E HA 0.605 5.244 4.350 0.482 0.000 0.275 415 E C -0.624 176.014 176.600 0.064 0.000 0.945 415 E CA -1.039 55.387 56.400 0.044 0.000 0.792 415 E CB 2.181 31.919 29.700 0.062 0.000 1.125 415 E HN 0.143 nan 8.360 nan 0.000 0.397 416 L N 2.029 123.302 121.223 0.084 0.000 2.272 416 L HA 0.334 4.963 4.340 0.482 0.000 0.289 416 L C -0.840 176.146 176.870 0.194 0.000 1.032 416 L CA 0.090 55.011 54.840 0.134 0.000 0.810 416 L CB 1.335 43.462 42.059 0.112 0.000 1.205 416 L HN 0.351 nan 8.230 nan 0.000 0.422 417 S N 3.572 119.422 115.700 0.250 0.000 2.578 417 S HA 0.714 5.473 4.470 0.482 0.000 0.301 417 S C -1.175 173.546 174.600 0.202 0.000 1.091 417 S CA -0.591 57.739 58.200 0.217 0.000 1.032 417 S CB 1.602 64.931 63.200 0.215 0.000 1.064 417 S HN 0.836 nan 8.310 nan 0.000 0.508 418 C N 3.290 122.634 119.300 0.074 0.000 2.698 418 C HA 0.831 5.580 4.460 0.482 0.000 0.309 418 C C -0.985 173.920 174.990 -0.141 0.000 1.186 418 C CA -0.710 58.222 59.018 -0.143 0.000 1.474 418 C CB 0.880 28.527 27.740 -0.155 0.000 2.020 418 C HN 0.960 nan 8.230 nan 0.000 0.474 419 M N 6.098 125.551 119.600 -0.244 0.000 2.253 419 M HA 0.745 5.514 4.480 0.482 0.000 0.314 419 M C -1.400 174.742 176.300 -0.262 0.000 1.019 419 M CA -0.403 54.788 55.300 -0.182 0.000 0.932 419 M CB 1.477 33.992 32.600 -0.143 0.000 1.606 419 M HN 0.758 nan 8.290 nan 0.000 0.430 420 L N 5.403 126.471 121.223 -0.258 0.000 2.334 420 L HA 0.663 5.292 4.340 0.482 0.000 0.276 420 L C -2.231 174.554 176.870 -0.142 0.000 1.014 420 L CA -0.337 54.263 54.840 -0.400 0.000 0.815 420 L CB 1.617 43.150 42.059 -0.877 0.000 1.268 420 L HN 0.769 nan 8.230 nan 0.000 0.428 421 Y N 3.455 123.633 120.300 -0.203 0.000 2.328 421 Y HA 0.551 5.385 4.550 0.474 0.000 0.336 421 Y C -0.747 175.150 175.900 -0.005 0.000 0.960 421 Y CA -0.242 57.807 58.100 -0.084 0.000 1.134 421 Y CB 1.283 39.677 38.460 -0.111 0.000 1.166 421 Y HN 0.798 nan 8.280 nan 0.000 0.464 422 Q N 6.545 126.023 119.800 -0.537 0.000 2.325 422 Q HA 0.303 4.932 4.340 0.482 0.000 0.270 422 Q C 0.580 176.316 176.000 -0.439 0.000 1.020 422 Q CA -0.753 54.915 55.803 -0.224 0.000 0.785 422 Q CB 1.246 30.031 28.738 0.078 0.000 1.259 422 Q HN 0.986 nan 8.270 nan 0.000 0.452 423 R N 1.286 121.689 120.500 -0.163 0.000 2.090 423 R HA 0.095 4.724 4.340 0.482 0.000 0.228 423 R C 0.406 176.740 176.300 0.058 0.000 1.110 423 R CA 0.713 56.789 56.100 -0.039 0.000 0.973 423 R CB 0.190 30.529 30.300 0.064 0.000 0.869 423 R HN 0.281 nan 8.270 nan 0.000 0.440 424 S N -0.087 115.682 115.700 0.116 0.000 2.594 424 S HA 0.481 5.240 4.470 0.482 0.000 0.296 424 S C -1.364 173.345 174.600 0.182 0.000 1.124 424 S CA -0.873 57.454 58.200 0.211 0.000 1.011 424 S CB 1.487 64.839 63.200 0.253 0.000 1.016 424 S HN 0.376 nan 8.310 nan 0.000 0.485 425 C N 4.007 123.357 119.300 0.083 0.000 2.407 425 C HA 0.458 5.207 4.460 0.482 0.000 0.328 425 C C -0.324 174.419 174.990 -0.412 0.000 1.137 425 C CA -1.256 57.720 59.018 -0.070 0.000 1.390 425 C CB 0.212 27.909 27.740 -0.072 0.000 1.989 425 C HN 0.886 nan 8.230 nan 0.000 0.432 426 D N 3.723 123.989 120.400 -0.223 0.000 2.359 426 D HA 0.135 5.064 4.640 0.482 0.000 0.250 426 D C 1.201 177.491 176.300 -0.017 0.000 1.264 426 D CA -0.210 53.681 54.000 -0.181 0.000 0.911 426 D CB 0.632 41.541 40.800 0.181 0.000 1.056 426 D HN 0.377 nan 8.370 nan 0.000 0.499 427 M N 2.832 122.392 119.600 -0.066 0.000 2.213 427 M HA -0.009 4.760 4.480 0.482 0.000 0.263 427 M C 1.953 178.389 176.300 0.227 0.000 1.062 427 M CA 0.935 56.281 55.300 0.077 0.000 1.105 427 M CB -1.196 31.371 32.600 -0.056 0.000 1.385 427 M HN 0.497 nan 8.290 nan 0.000 0.417 428 G N 0.396 109.315 108.800 0.199 0.000 2.434 428 G HA2 -0.080 4.169 3.960 0.482 0.000 0.214 428 G HA3 -0.080 4.169 3.960 0.482 0.000 0.214 428 G C 1.575 176.567 174.900 0.154 0.000 1.202 428 G CA 0.584 45.790 45.100 0.176 0.000 0.788 428 G HN 0.449 nan 8.290 nan 0.000 0.539 429 L N -0.275 121.038 121.223 0.150 0.000 2.349 429 L HA 0.315 4.944 4.340 0.482 0.000 0.200 429 L C 3.061 180.021 176.870 0.150 0.000 1.064 429 L CA 0.688 55.601 54.840 0.122 0.000 0.821 429 L CB -0.715 41.388 42.059 0.074 0.000 1.027 429 L HN 0.255 nan 8.230 nan 0.000 0.476 430 G N 0.591 109.475 108.800 0.141 0.000 2.414 430 G HA2 -0.167 4.082 3.960 0.482 0.000 0.215 430 G HA3 -0.167 4.082 3.960 0.482 0.000 0.215 430 G C 1.572 176.614 174.900 0.237 0.000 1.188 430 G CA 1.014 46.205 45.100 0.151 0.000 0.783 430 G HN 0.082 nan 8.290 nan 0.000 0.537 431 V N 2.264 122.314 119.914 0.227 0.000 2.282 431 V HA -0.152 4.257 4.120 0.482 0.000 0.249 431 V C 0.375 176.585 176.094 0.193 0.000 1.057 431 V CA 2.448 64.909 62.300 0.267 0.000 1.032 431 V CB -1.198 30.802 31.823 0.295 0.000 0.645 431 V HN 0.318 nan 8.190 nan 0.000 0.447 432 P HA -0.165 nan 4.420 nan 0.000 0.217 432 P C 1.699 179.017 177.300 0.030 0.000 1.150 432 P CA 1.418 64.487 63.100 -0.052 0.000 0.832 432 P CB -0.110 31.541 31.700 -0.082 0.000 0.787 433 F N 0.741 120.692 119.950 0.001 0.000 2.075 433 F HA -0.192 4.624 4.527 0.481 0.000 0.297 433 F C 1.791 177.583 175.800 -0.014 0.000 1.113 433 F CA 1.788 59.791 58.000 0.004 0.000 1.218 433 F CB -0.801 38.221 39.000 0.036 0.000 0.984 433 F HN -0.135 nan 8.300 nan 0.000 0.472 434 N N 0.175 119.059 118.700 0.306 0.000 2.309 434 N HA -0.121 4.908 4.740 0.482 0.000 0.182 434 N C 1.860 177.385 175.510 0.024 0.000 1.018 434 N CA 1.086 54.244 53.050 0.181 0.000 0.876 434 N CB -0.092 38.508 38.487 0.188 0.000 0.972 434 N HN 0.317 nan 8.380 nan 0.000 0.434 435 I N 0.823 121.354 120.570 -0.065 0.000 2.315 435 I HA -0.201 4.258 4.170 0.482 0.000 0.248 435 I C 2.423 178.412 176.117 -0.214 0.000 1.117 435 I CA 0.550 61.714 61.300 -0.227 0.000 1.404 435 I CB -0.239 37.500 38.000 -0.435 0.000 1.071 435 I HN 0.165 nan 8.210 nan 0.000 0.419 436 A N 0.293 122.994 122.820 -0.197 0.000 1.873 436 A HA -0.177 4.432 4.320 0.482 0.000 0.215 436 A C 2.492 180.006 177.584 -0.118 0.000 1.186 436 A CA 2.090 54.032 52.037 -0.159 0.000 0.616 436 A CB -0.725 18.166 19.000 -0.182 0.000 0.823 436 A HN 0.376 nan 8.150 nan 0.000 0.442 437 S N -1.025 114.570 115.700 -0.175 0.000 2.353 437 S HA -0.199 4.560 4.470 0.482 0.000 0.222 437 S C 1.823 176.329 174.600 -0.156 0.000 1.035 437 S CA 1.809 59.901 58.200 -0.180 0.000 1.025 437 S CB -0.666 62.462 63.200 -0.120 0.000 0.902 437 S HN 0.662 nan 8.310 nan 0.000 0.440 438 Y N 1.516 121.785 120.300 -0.052 0.000 2.439 438 Y HA 0.058 4.890 4.550 0.470 0.000 0.292 438 Y C 2.526 178.430 175.900 0.008 0.000 1.130 438 Y CA 0.473 58.568 58.100 -0.008 0.000 1.254 438 Y CB -0.490 37.916 38.460 -0.091 0.000 1.000 438 Y HN 0.277 nan 8.280 nan 0.000 0.554 439 A N -0.193 122.667 122.820 0.065 0.000 1.873 439 A HA -0.157 4.452 4.320 0.482 0.000 0.215 439 A C 2.103 179.731 177.584 0.073 0.000 1.186 439 A CA 1.479 53.539 52.037 0.038 0.000 0.616 439 A CB -0.967 17.996 19.000 -0.061 0.000 0.823 439 A HN 0.405 nan 8.150 nan 0.000 0.442 440 L N -0.525 120.743 121.223 0.075 0.000 2.046 440 L HA -0.118 4.511 4.340 0.482 0.000 0.208 440 L C 2.232 179.155 176.870 0.089 0.000 1.077 440 L CA 2.150 57.062 54.840 0.120 0.000 0.747 440 L CB -0.727 41.382 42.059 0.083 0.000 0.896 440 L HN 0.355 nan 8.230 nan 0.000 0.432 441 L N -0.843 120.409 121.223 0.048 0.000 2.012 441 L HA -0.188 4.441 4.340 0.482 0.000 0.210 441 L C 2.305 179.259 176.870 0.141 0.000 1.073 441 L CA 2.546 57.429 54.840 0.072 0.000 0.748 441 L CB -1.163 40.907 42.059 0.018 0.000 0.891 441 L HN 0.364 nan 8.230 nan 0.000 0.431 442 T N -0.016 114.657 114.554 0.198 0.000 2.746 442 T HA -0.165 4.474 4.350 0.482 0.000 0.267 442 T C 1.977 176.758 174.700 0.134 0.000 1.039 442 T CA 2.052 64.304 62.100 0.253 0.000 1.142 442 T CB -0.394 68.617 68.868 0.239 0.000 0.866 442 T HN 0.338 nan 8.240 nan 0.000 0.444 443 I N 0.669 121.302 120.570 0.105 0.000 2.179 443 I HA -0.147 4.312 4.170 0.482 0.000 0.242 443 I C 2.276 178.387 176.117 -0.009 0.000 1.088 443 I CA 1.231 62.576 61.300 0.074 0.000 1.357 443 I CB -0.384 37.702 38.000 0.144 0.000 1.051 443 I HN 0.195 nan 8.210 nan 0.000 0.409 444 L N 0.011 121.225 121.223 -0.015 0.000 2.056 444 L HA -0.214 4.415 4.340 0.482 0.000 0.207 444 L C 2.503 179.285 176.870 -0.147 0.000 1.078 444 L CA 0.991 55.746 54.840 -0.142 0.000 0.749 444 L CB -0.481 41.509 42.059 -0.114 0.000 0.901 444 L HN 0.231 nan 8.230 nan 0.000 0.433 445 I N 0.294 120.808 120.570 -0.094 0.000 2.286 445 I HA -0.231 4.228 4.170 0.482 0.000 0.248 445 I C 2.824 178.852 176.117 -0.148 0.000 1.115 445 I CA 1.509 62.712 61.300 -0.161 0.000 1.392 445 I CB -1.458 36.379 38.000 -0.272 0.000 1.065 445 I HN 0.177 nan 8.210 nan 0.000 0.418 446 A N 0.922 123.689 122.820 -0.088 0.000 1.902 446 A HA -0.210 4.399 4.320 0.482 0.000 0.217 446 A C 2.314 179.838 177.584 -0.100 0.000 1.181 446 A CA 1.480 53.475 52.037 -0.070 0.000 0.623 446 A CB -0.510 18.478 19.000 -0.019 0.000 0.818 446 A HN 0.346 nan 8.150 nan 0.000 0.443 447 K N -0.411 119.903 120.400 -0.142 0.000 2.283 447 K HA 0.032 4.641 4.320 0.482 0.000 0.202 447 K C 1.749 178.260 176.600 -0.148 0.000 1.048 447 K CA 0.873 57.050 56.287 -0.183 0.000 0.948 447 K CB -0.172 32.131 32.500 -0.330 0.000 0.742 447 K HN 0.454 nan 8.250 nan 0.000 0.458 448 A N 0.698 123.435 122.820 -0.138 0.000 2.238 448 A HA -0.009 4.600 4.320 0.482 0.000 0.210 448 A C 1.583 179.111 177.584 -0.094 0.000 1.179 448 A CA 0.875 52.849 52.037 -0.105 0.000 0.827 448 A CB 0.005 18.943 19.000 -0.102 0.000 0.856 448 A HN 0.313 nan 8.150 nan 0.000 0.488 449 T N -5.658 108.836 114.554 -0.100 0.000 3.170 449 T HA 0.434 5.073 4.350 0.482 0.000 0.288 449 T C 1.120 175.778 174.700 -0.069 0.000 0.992 449 T CA 0.905 62.952 62.100 -0.088 0.000 0.909 449 T CB 0.058 68.861 68.868 -0.108 0.000 1.133 449 T HN 1.541 nan 8.240 nan 0.000 0.530 450 G N 1.486 110.246 108.800 -0.066 0.000 2.179 450 G HA2 -0.209 4.040 3.960 0.482 0.000 0.257 450 G HA3 -0.209 4.040 3.960 0.482 0.000 0.257 450 G C -0.140 174.734 174.900 -0.043 0.000 1.010 450 G CA 0.545 45.614 45.100 -0.052 0.000 0.736 450 G HN 0.656 nan 8.290 nan 0.000 0.513 451 L N -1.295 119.901 121.223 -0.045 0.000 2.298 451 L HA 0.724 5.353 4.340 0.482 0.000 0.268 451 L C 0.939 177.799 176.870 -0.017 0.000 1.010 451 L CA -1.333 53.490 54.840 -0.028 0.000 0.812 451 L CB 1.288 43.330 42.059 -0.027 0.000 1.331 451 L HN 0.024 nan 8.230 nan 0.000 0.450 452 R N 0.667 121.168 120.500 0.002 0.000 2.474 452 R HA 0.391 5.020 4.340 0.482 0.000 0.295 452 R C -2.485 173.837 176.300 0.037 0.000 0.980 452 R CA -1.825 54.285 56.100 0.017 0.000 0.934 452 R CB 1.445 31.759 30.300 0.023 0.000 1.101 452 R HN 0.225 nan 8.270 nan 0.000 0.469 453 P HA -0.001 nan 4.420 nan 0.000 0.267 453 P C -0.132 177.214 177.300 0.077 0.000 1.205 453 P CA 0.273 63.414 63.100 0.069 0.000 0.765 453 P CB 1.055 32.797 31.700 0.070 0.000 0.828 454 G N 2.790 111.648 108.800 0.096 0.000 2.508 454 G HA2 0.188 4.437 3.960 0.482 0.000 0.217 454 G HA3 0.188 4.437 3.960 0.482 0.000 0.217 454 G C -0.447 174.510 174.900 0.095 0.000 2.004 454 G CA 0.043 45.200 45.100 0.095 0.000 0.750 454 G HN 0.475 nan 8.290 nan 0.000 0.730 455 E N -0.791 119.473 120.200 0.107 0.000 2.336 455 E HA 0.570 5.209 4.350 0.482 0.000 0.267 455 E C -1.561 175.105 176.600 0.110 0.000 0.906 455 E CA -0.646 55.815 56.400 0.101 0.000 0.781 455 E CB 2.953 32.696 29.700 0.071 0.000 1.261 455 E HN 0.112 nan 8.360 nan 0.000 0.436 456 L N 2.640 123.945 121.223 0.136 0.000 2.333 456 L HA 0.514 5.143 4.340 0.482 0.000 0.280 456 L C -1.410 175.554 176.870 0.156 0.000 1.004 456 L CA -0.824 54.098 54.840 0.137 0.000 0.820 456 L CB 1.425 43.580 42.059 0.160 0.000 1.247 456 L HN 0.344 nan 8.230 nan 0.000 0.416 457 V N 4.334 124.294 119.914 0.076 0.000 2.459 457 V HA 0.361 4.770 4.120 0.482 0.000 0.295 457 V C -0.502 175.657 176.094 0.108 0.000 1.029 457 V CA -0.571 61.771 62.300 0.070 0.000 0.874 457 V CB 1.587 33.403 31.823 -0.010 0.000 0.985 457 V HN 0.706 nan 8.190 nan 0.000 0.438 458 H N 2.462 121.557 119.070 0.043 0.000 2.708 458 H HA 0.470 5.315 4.556 0.481 0.000 0.320 458 H C -0.705 174.601 175.328 -0.037 0.000 0.991 458 H CA -0.464 55.590 56.048 0.011 0.000 1.243 458 H CB 1.206 31.046 29.762 0.131 0.000 1.446 458 H HN 0.676 nan 8.280 nan 0.000 0.502 459 T N 6.713 121.339 114.554 0.120 0.000 2.767 459 T HA 0.309 4.948 4.350 0.482 0.000 0.284 459 T C -0.107 174.442 174.700 -0.252 0.000 0.973 459 T CA -0.630 61.433 62.100 -0.063 0.000 0.996 459 T CB 0.559 69.448 68.868 0.035 0.000 0.927 459 T HN 0.398 nan 8.240 nan 0.000 0.456 460 L N 2.460 123.481 121.223 -0.337 0.000 2.329 460 L HA 0.629 5.258 4.340 0.482 0.000 0.279 460 L C 1.227 177.851 176.870 -0.410 0.000 1.014 460 L CA -0.875 53.729 54.840 -0.393 0.000 0.814 460 L CB 1.587 43.444 42.059 -0.338 0.000 1.257 460 L HN 0.784 nan 8.230 nan 0.000 0.424 461 G N 0.708 109.270 108.800 -0.397 0.000 2.722 461 G HA2 -0.059 4.190 3.960 0.482 0.000 0.201 461 G HA3 -0.059 4.190 3.960 0.482 0.000 0.201 461 G C -0.145 174.743 174.900 -0.020 0.000 1.926 461 G CA -0.026 44.906 45.100 -0.279 0.000 0.872 461 G HN 0.597 nan 8.290 nan 0.000 0.581 462 D N 1.848 122.385 120.400 0.229 0.000 2.359 462 D HA 0.447 5.376 4.640 0.482 0.000 0.250 462 D C -0.110 176.316 176.300 0.210 0.000 1.264 462 D CA -0.121 54.056 54.000 0.294 0.000 0.911 462 D CB 0.565 41.512 40.800 0.246 0.000 1.056 462 D HN 0.289 nan 8.370 nan 0.000 0.499 463 A N 5.601 128.489 122.820 0.113 0.000 2.260 463 A HA 0.508 5.117 4.320 0.482 0.000 0.314 463 A C -0.278 177.320 177.584 0.024 0.000 1.257 463 A CA -0.606 51.423 52.037 -0.013 0.000 0.871 463 A CB 0.541 19.493 19.000 -0.080 0.000 1.166 463 A HN 0.736 nan 8.150 nan 0.000 0.522 464 H N -0.250 118.782 119.070 -0.063 0.000 2.946 464 H HA 0.773 5.618 4.556 0.482 0.000 0.365 464 H C -1.849 173.416 175.328 -0.105 0.000 1.197 464 H CA -1.247 54.731 56.048 -0.116 0.000 1.131 464 H CB 1.286 30.924 29.762 -0.206 0.000 1.849 464 H HN 0.308 nan 8.280 nan 0.000 0.555 465 V N 1.989 121.892 119.914 -0.019 0.000 2.531 465 V HA 0.170 4.579 4.120 0.482 0.000 0.301 465 V C -0.779 175.309 176.094 -0.011 0.000 1.034 465 V CA -0.783 61.536 62.300 0.031 0.000 0.865 465 V CB 1.244 33.092 31.823 0.043 0.000 0.995 465 V HN 0.628 nan 8.190 nan 0.000 0.424 466 Y N 2.112 122.449 120.300 0.061 0.000 2.480 466 Y HA 0.044 4.883 4.550 0.481 0.000 0.338 466 Y C 1.983 177.818 175.900 -0.108 0.000 1.220 466 Y CA 0.783 58.802 58.100 -0.136 0.000 1.430 466 Y CB 1.009 39.160 38.460 -0.515 0.000 1.311 466 Y HN 0.714 nan 8.280 nan 0.000 0.575 467 S N 1.207 116.921 115.700 0.023 0.000 2.359 467 S HA -0.250 4.509 4.470 0.482 0.000 0.223 467 S C 1.060 175.692 174.600 0.053 0.000 1.039 467 S CA 1.827 60.036 58.200 0.015 0.000 1.042 467 S CB -0.494 62.692 63.200 -0.023 0.000 0.915 467 S HN 0.813 nan 8.310 nan 0.000 0.439 468 N N 0.508 119.227 118.700 0.032 0.000 2.509 468 N HA 0.052 5.081 4.740 0.482 0.000 0.239 468 N C 0.189 175.823 175.510 0.207 0.000 1.215 468 N CA 0.260 53.354 53.050 0.073 0.000 0.882 468 N CB -0.625 37.887 38.487 0.041 0.000 1.189 468 N HN 0.563 nan 8.380 nan 0.000 0.490 469 H N -2.092 117.030 119.070 0.088 0.000 3.622 469 H HA 0.191 5.036 4.556 0.481 0.000 0.259 469 H C 1.136 176.501 175.328 0.061 0.000 1.145 469 H CA -0.146 55.953 56.048 0.085 0.000 1.178 469 H CB 0.976 30.820 29.762 0.136 0.000 1.542 469 H HN 0.058 nan 8.280 nan 0.000 0.586 470 V N 1.531 121.548 119.914 0.172 0.000 2.252 470 V HA -0.283 4.126 4.120 0.482 0.000 0.249 470 V C 2.062 178.197 176.094 0.068 0.000 1.056 470 V CA 2.074 64.431 62.300 0.095 0.000 1.022 470 V CB -0.331 31.531 31.823 0.064 0.000 0.641 470 V HN 0.466 nan 8.190 nan 0.000 0.445 471 E N 0.077 120.316 120.200 0.066 0.000 2.051 471 E HA -0.171 4.468 4.350 0.482 0.000 0.192 471 E C -0.073 176.550 176.600 0.038 0.000 0.991 471 E CA 1.745 58.172 56.400 0.045 0.000 0.799 471 E CB -1.203 28.523 29.700 0.043 0.000 0.748 471 E HN 0.576 nan 8.360 nan 0.000 0.449 472 P HA -0.097 nan 4.420 nan 0.000 0.219 472 P C 1.303 178.613 177.300 0.017 0.000 1.150 472 P CA 1.046 64.159 63.100 0.023 0.000 0.814 472 P CB -0.059 31.648 31.700 0.010 0.000 0.787 473 C N -0.166 119.152 119.300 0.030 0.000 2.425 473 C HA -0.025 4.724 4.460 0.482 0.000 0.277 473 C C 2.699 177.696 174.990 0.012 0.000 1.280 473 C CA 0.775 59.809 59.018 0.027 0.000 1.744 473 C CB -1.931 25.833 27.740 0.041 0.000 1.989 473 C HN 0.290 nan 8.230 nan 0.000 0.491 474 N N 0.707 119.414 118.700 0.012 0.000 2.223 474 N HA -0.100 4.929 4.740 0.482 0.000 0.185 474 N C 1.750 177.257 175.510 -0.006 0.000 1.016 474 N CA 1.036 54.087 53.050 0.001 0.000 0.863 474 N CB -0.379 38.112 38.487 0.006 0.000 0.983 474 N HN 0.593 nan 8.380 nan 0.000 0.429 475 E N 0.986 121.185 120.200 -0.002 0.000 2.047 475 E HA -0.190 4.449 4.350 0.482 0.000 0.191 475 E C 1.852 178.435 176.600 -0.029 0.000 0.987 475 E CA 0.678 57.072 56.400 -0.010 0.000 0.799 475 E CB -0.188 29.512 29.700 -0.001 0.000 0.752 475 E HN 0.510 nan 8.360 nan 0.000 0.449 476 Q N 0.605 120.393 119.800 -0.020 0.000 2.119 476 Q HA -0.093 4.536 4.340 0.482 0.000 0.201 476 Q C 2.277 178.246 176.000 -0.051 0.000 0.972 476 Q CA 0.653 56.435 55.803 -0.035 0.000 0.847 476 Q CB -0.043 28.705 28.738 0.017 0.000 0.903 476 Q HN 0.238 nan 8.270 nan 0.000 0.433 477 L N 0.454 121.660 121.223 -0.029 0.000 2.450 477 L HA -0.165 4.464 4.340 0.482 0.000 0.224 477 L C 1.919 178.757 176.870 -0.052 0.000 1.149 477 L CA 1.007 55.827 54.840 -0.034 0.000 0.816 477 L CB -0.127 41.914 42.059 -0.029 0.000 0.932 477 L HN 0.173 nan 8.230 nan 0.000 0.449 478 K N -0.277 120.083 120.400 -0.066 0.000 2.365 478 K HA 0.040 4.649 4.320 0.482 0.000 0.197 478 K C 0.403 176.933 176.600 -0.118 0.000 1.042 478 K CA 0.157 56.403 56.287 -0.069 0.000 0.987 478 K CB 0.202 32.673 32.500 -0.050 0.000 0.779 478 K HN 0.262 nan 8.250 nan 0.000 0.484 479 R N 1.266 121.639 120.500 -0.212 0.000 2.340 479 R HA 0.188 4.817 4.340 0.482 0.000 0.300 479 R C -0.576 175.564 176.300 -0.267 0.000 1.069 479 R CA -0.405 55.444 56.100 -0.418 0.000 0.984 479 R CB 1.338 31.109 30.300 -0.881 0.000 1.003 479 R HN -0.155 nan 8.270 nan 0.000 0.459 480 V N 6.163 125.987 119.914 -0.150 0.000 2.427 480 V HA 0.131 4.540 4.120 0.482 0.000 0.268 480 V C -1.904 174.226 176.094 0.059 0.000 1.046 480 V CA -1.891 60.401 62.300 -0.014 0.000 0.970 480 V CB 0.892 32.745 31.823 0.050 0.000 1.001 480 V HN 0.628 nan 8.190 nan 0.000 0.476 481 P HA 0.124 nan 4.420 nan 0.000 0.264 481 P C -0.077 177.262 177.300 0.065 0.000 1.183 481 P CA 0.268 63.407 63.100 0.064 0.000 0.763 481 P CB 0.543 32.232 31.700 -0.018 0.000 0.807 482 R N 1.725 122.289 120.500 0.107 0.000 2.606 482 R HA 0.686 5.315 4.340 0.482 0.000 0.249 482 R C 0.187 176.430 176.300 -0.096 0.000 1.127 482 R CA -0.998 55.119 56.100 0.028 0.000 1.133 482 R CB 0.579 30.901 30.300 0.038 0.000 1.243 482 R HN 0.460 nan 8.270 nan 0.000 0.558 483 A N 0.999 123.773 122.820 -0.078 0.000 2.483 483 A HA 0.199 4.808 4.320 0.482 0.000 0.238 483 A C -0.531 177.038 177.584 -0.024 0.000 1.070 483 A CA 0.014 51.984 52.037 -0.112 0.000 0.770 483 A CB -0.039 18.948 19.000 -0.023 0.000 1.008 483 A HN 0.387 nan 8.150 nan 0.000 0.497 484 F N 2.215 122.135 119.950 -0.050 0.000 2.403 484 F HA 0.374 5.191 4.527 0.483 0.000 0.320 484 F C -1.140 174.534 175.800 -0.211 0.000 1.176 484 F CA -1.719 56.220 58.000 -0.102 0.000 1.206 484 F CB 0.231 39.132 39.000 -0.165 0.000 1.235 484 F HN 0.412 nan 8.300 nan 0.000 0.565 485 P HA 0.265 nan 4.420 nan 0.000 0.306 485 P C -1.638 175.442 177.300 -0.367 0.000 1.309 485 P CA -0.118 62.955 63.100 -0.045 0.000 0.759 485 P CB 1.103 32.793 31.700 -0.016 0.000 1.314 486 Y N -2.005 118.242 120.300 -0.089 0.000 2.576 486 Y HA 0.562 5.401 4.550 0.482 0.000 0.346 486 Y C -0.072 175.709 175.900 -0.199 0.000 1.018 486 Y CA -1.060 56.979 58.100 -0.102 0.000 1.050 486 Y CB 1.326 39.771 38.460 -0.025 0.000 1.280 486 Y HN 0.078 nan 8.280 nan 0.000 0.474 487 L N 3.319 124.528 121.223 -0.023 0.000 2.341 487 L HA 0.876 5.505 4.340 0.482 0.000 0.278 487 L C -0.956 175.897 176.870 -0.027 0.000 1.005 487 L CA -0.776 53.972 54.840 -0.154 0.000 0.818 487 L CB 1.383 43.313 42.059 -0.215 0.000 1.259 487 L HN 0.507 nan 8.230 nan 0.000 0.418 488 V N 1.019 120.873 119.914 -0.099 0.000 3.040 488 V HA 0.636 5.045 4.120 0.482 0.000 0.312 488 V C -0.966 175.063 176.094 -0.108 0.000 1.115 488 V CA -0.816 61.498 62.300 0.024 0.000 0.998 488 V CB 1.882 33.730 31.823 0.041 0.000 1.042 488 V HN 0.581 nan 8.190 nan 0.000 0.433 489 F N 2.710 122.694 119.950 0.056 0.000 2.411 489 F HA 0.644 5.459 4.527 0.480 0.000 0.352 489 F C 1.562 177.405 175.800 0.071 0.000 1.123 489 F CA -0.828 57.224 58.000 0.086 0.000 1.044 489 F CB 2.082 41.152 39.000 0.117 0.000 1.135 489 F HN 0.506 nan 8.300 nan 0.000 0.461 490 R N 2.288 122.883 120.500 0.158 0.000 2.075 490 R HA -0.018 4.611 4.340 0.482 0.000 0.232 490 R C 0.417 176.795 176.300 0.131 0.000 1.126 490 R CA 1.001 57.166 56.100 0.108 0.000 0.963 490 R CB -0.406 29.934 30.300 0.066 0.000 0.858 490 R HN 0.684 nan 8.270 nan 0.000 0.435 491 R N -0.287 120.323 120.500 0.183 0.000 2.795 491 R HA 0.442 5.071 4.340 0.482 0.000 0.268 491 R C -0.808 175.606 176.300 0.189 0.000 1.041 491 R CA -0.892 55.289 56.100 0.135 0.000 0.927 491 R CB 1.331 31.666 30.300 0.059 0.000 1.235 491 R HN -0.285 nan 8.270 nan 0.000 0.463 492 E N 0.391 120.634 120.200 0.072 0.000 2.390 492 E HA 0.562 5.202 4.350 0.482 0.000 0.249 492 E C -0.845 175.613 176.600 -0.236 0.000 0.981 492 E CA -1.121 55.301 56.400 0.037 0.000 0.860 492 E CB 1.426 31.157 29.700 0.052 0.000 1.278 492 E HN 0.402 nan 8.360 nan 0.000 0.416 493 R N -0.131 120.142 120.500 -0.379 0.000 2.836 493 R HA 0.235 4.864 4.340 0.482 0.000 0.269 493 R C 0.711 176.887 176.300 -0.206 0.000 1.010 493 R CA -0.482 55.356 56.100 -0.437 0.000 0.930 493 R CB 1.157 30.902 30.300 -0.925 0.000 1.218 493 R HN 0.535 nan 8.270 nan 0.000 0.473 494 E N 0.210 120.284 120.200 -0.210 0.000 2.122 494 E HA 0.081 4.720 4.350 0.482 0.000 0.190 494 E C -0.547 175.672 176.600 -0.635 0.000 0.977 494 E CA 0.873 57.025 56.400 -0.412 0.000 0.820 494 E CB 0.304 29.729 29.700 -0.459 0.000 0.770 494 E HN 0.297 nan 8.360 nan 0.000 0.462 495 F N -0.338 119.624 119.950 0.021 0.000 2.551 495 F HA 0.176 4.991 4.527 0.480 0.000 0.316 495 F C 0.657 176.558 175.800 0.169 0.000 1.089 495 F CA -0.929 57.114 58.000 0.073 0.000 0.915 495 F CB 1.384 40.415 39.000 0.052 0.000 1.186 495 F HN -0.153 nan 8.300 nan 0.000 0.456 496 L N 1.754 123.198 121.223 0.368 0.000 2.013 496 L HA -0.186 4.443 4.340 0.482 0.000 0.212 496 L C 1.860 178.950 176.870 0.367 0.000 1.073 496 L CA 2.131 57.183 54.840 0.353 0.000 0.753 496 L CB -0.511 41.643 42.059 0.158 0.000 0.890 496 L HN 0.645 nan 8.230 nan 0.000 0.432 497 E N -0.364 119.996 120.200 0.266 0.000 2.401 497 E HA -0.164 4.475 4.350 0.482 0.000 0.199 497 E C 1.477 178.192 176.600 0.192 0.000 1.023 497 E CA 0.993 57.508 56.400 0.193 0.000 0.859 497 E CB -0.265 29.508 29.700 0.121 0.000 0.780 497 E HN 0.546 nan 8.360 nan 0.000 0.523 498 D N -0.888 119.644 120.400 0.220 0.000 2.348 498 D HA -0.039 4.890 4.640 0.482 0.000 0.211 498 D C -0.277 176.055 176.300 0.053 0.000 0.998 498 D CA 0.200 54.270 54.000 0.116 0.000 0.873 498 D CB -0.025 40.830 40.800 0.092 0.000 0.925 498 D HN 0.202 nan 8.370 nan 0.000 0.524 499 Y N 1.844 122.211 120.300 0.111 0.000 2.597 499 Y HA 0.071 4.913 4.550 0.488 0.000 0.336 499 Y C 1.175 177.131 175.900 0.093 0.000 1.216 499 Y CA 0.424 58.595 58.100 0.118 0.000 1.463 499 Y CB 0.511 39.062 38.460 0.151 0.000 1.303 499 Y HN -0.171 nan 8.280 nan 0.000 0.576 500 E N 1.229 121.549 120.200 0.201 0.000 2.299 500 E HA 0.108 4.747 4.350 0.482 0.000 0.265 500 E C 0.452 177.120 176.600 0.114 0.000 0.911 500 E CA -0.863 55.608 56.400 0.119 0.000 0.789 500 E CB 1.529 31.268 29.700 0.065 0.000 1.246 500 E HN 0.579 nan 8.360 nan 0.000 0.427 501 E N 1.677 121.902 120.200 0.041 0.000 2.209 501 E HA -0.146 4.493 4.350 0.482 0.000 0.196 501 E C 1.406 178.031 176.600 0.042 0.000 0.993 501 E CA 1.396 57.797 56.400 0.002 0.000 0.819 501 E CB -0.177 29.476 29.700 -0.078 0.000 0.745 501 E HN 0.791 nan 8.360 nan 0.000 0.477 502 G N 0.257 109.085 108.800 0.047 0.000 2.813 502 G HA2 -0.137 4.112 3.960 0.482 0.000 0.209 502 G HA3 -0.137 4.112 3.960 0.482 0.000 0.209 502 G C 0.972 175.907 174.900 0.058 0.000 1.150 502 G CA 0.279 45.407 45.100 0.047 0.000 0.785 502 G HN 0.171 nan 8.290 nan 0.000 0.535 503 D N 0.354 120.811 120.400 0.095 0.000 2.317 503 D HA 0.059 4.988 4.640 0.482 0.000 0.211 503 D C 1.549 177.904 176.300 0.091 0.000 0.966 503 D CA 0.495 54.585 54.000 0.149 0.000 0.876 503 D CB 0.138 41.110 40.800 0.286 0.000 0.927 503 D HN 0.502 nan 8.370 nan 0.000 0.519 504 M N -0.858 118.702 119.600 -0.066 0.000 2.644 504 M HA 0.683 5.452 4.480 0.482 0.000 0.304 504 M C -1.044 175.161 176.300 -0.159 0.000 1.215 504 M CA -0.876 54.210 55.300 -0.356 0.000 0.871 504 M CB 3.228 35.318 32.600 -0.850 0.000 1.740 504 M HN -0.338 nan 8.290 nan 0.000 0.464 505 E N 0.968 121.043 120.200 -0.208 0.000 2.292 505 E HA 0.569 5.208 4.350 0.482 0.000 0.272 505 E C -2.039 174.410 176.600 -0.250 0.000 0.881 505 E CA -0.776 55.539 56.400 -0.142 0.000 0.754 505 E CB 2.684 32.342 29.700 -0.070 0.000 1.201 505 E HN 0.642 nan 8.360 nan 0.000 0.425 506 V N 6.066 125.772 119.914 -0.346 0.000 2.406 506 V HA 0.354 4.763 4.120 0.482 0.000 0.272 506 V C 0.303 176.279 176.094 -0.196 0.000 1.043 506 V CA -0.316 61.704 62.300 -0.466 0.000 0.915 506 V CB 0.242 31.556 31.823 -0.848 0.000 0.988 506 V HN 0.589 nan 8.190 nan 0.000 0.466 507 I N 0.764 121.279 120.570 -0.093 0.000 2.797 507 I HA 0.652 5.111 4.170 0.482 0.000 0.307 507 I C -0.067 176.120 176.117 0.116 0.000 1.033 507 I CA -0.789 60.523 61.300 0.020 0.000 1.071 507 I CB 1.874 39.890 38.000 0.026 0.000 1.255 507 I HN 0.534 nan 8.210 nan 0.000 0.445 508 D N 2.021 122.494 120.400 0.123 0.000 2.723 508 D HA -0.290 4.639 4.640 0.482 0.000 0.236 508 D C -0.894 175.537 176.300 0.219 0.000 1.138 508 D CA 1.108 55.205 54.000 0.162 0.000 0.676 508 D CB -1.229 39.702 40.800 0.218 0.000 1.069 508 D HN 0.757 nan 8.370 nan 0.000 0.430 509 Y N -0.082 120.229 120.300 0.019 0.000 2.404 509 Y HA 0.414 5.255 4.550 0.484 0.000 0.344 509 Y C 0.126 176.039 175.900 0.021 0.000 0.970 509 Y CA -0.659 57.446 58.100 0.008 0.000 1.180 509 Y CB 0.847 39.285 38.460 -0.037 0.000 1.138 509 Y HN 0.104 nan 8.280 nan 0.000 0.510 510 A N 9.089 131.841 122.820 -0.115 0.000 3.165 510 A HA 0.377 4.986 4.320 0.482 0.000 0.331 510 A C -2.763 174.635 177.584 -0.311 0.000 1.034 510 A CA -1.514 50.403 52.037 -0.200 0.000 0.906 510 A CB -0.390 18.568 19.000 -0.071 0.000 1.054 510 A HN 0.571 nan 8.150 nan 0.000 0.484 511 P HA 0.125 nan 4.420 nan 0.000 0.272 511 P C -0.563 176.651 177.300 -0.145 0.000 1.230 511 P CA 0.117 63.017 63.100 -0.334 0.000 0.788 511 P CB 0.633 32.023 31.700 -0.516 0.000 0.949 512 Y N 0.508 120.762 120.300 -0.076 0.000 2.330 512 Y HA 0.183 5.022 4.550 0.481 0.000 0.341 512 Y C -1.226 174.656 175.900 -0.031 0.000 1.278 512 Y CA -1.201 56.880 58.100 -0.031 0.000 1.453 512 Y CB -1.145 37.315 38.460 -0.000 0.000 1.342 512 Y HN 0.340 nan 8.280 nan 0.000 0.590 513 P HA 0.104 nan 4.420 nan 0.000 0.272 513 P C -2.509 174.840 177.300 0.081 0.000 1.230 513 P CA -0.903 62.245 63.100 0.080 0.000 0.788 513 P CB -0.043 31.699 31.700 0.070 0.000 0.949 514 P HA 0.016 nan 4.420 nan 0.000 0.266 514 P C -0.432 176.890 177.300 0.037 0.000 1.193 514 P CA 0.309 63.432 63.100 0.039 0.000 0.770 514 P CB 0.002 31.716 31.700 0.023 0.000 0.836 515 I N -0.609 119.978 120.570 0.028 0.000 2.505 515 I HA 0.073 4.532 4.170 0.482 0.000 0.287 515 I C 0.798 176.925 176.117 0.017 0.000 1.104 515 I CA -0.109 61.203 61.300 0.020 0.000 1.387 515 I CB 0.191 38.197 38.000 0.011 0.000 1.404 515 I HN 0.203 nan 8.210 nan 0.000 0.528 516 S N 7.729 123.441 115.700 0.019 0.000 3.355 516 S HA 0.194 4.953 4.470 0.482 0.000 0.293 516 S C 0.625 175.234 174.600 0.015 0.000 1.197 516 S CA -0.500 57.710 58.200 0.017 0.000 1.117 516 S CB -0.511 62.700 63.200 0.019 0.000 1.587 516 S HN 0.608 nan 8.310 nan 0.000 0.536 517 M N 4.367 123.975 119.600 0.013 0.000 3.742 517 M HA 0.151 4.920 4.480 0.482 0.000 0.197 517 M C 0.547 176.856 176.300 0.014 0.000 1.417 517 M CA -0.063 55.246 55.300 0.015 0.000 1.653 517 M CB -0.379 32.230 32.600 0.013 0.000 1.079 517 M HN 0.388 nan 8.290 nan 0.000 0.558 518 K N 1.726 122.134 120.400 0.014 0.000 4.321 518 K HA -0.210 4.399 4.320 0.482 0.000 0.255 518 K C 1.021 177.628 176.600 0.012 0.000 0.855 518 K CA 0.307 56.601 56.287 0.013 0.000 0.904 518 K CB -0.111 32.397 32.500 0.013 0.000 1.921 518 K HN 0.669 nan 8.250 nan 0.000 0.419 519 M N 0.744 120.350 119.600 0.010 0.000 2.557 519 M HA -0.121 4.648 4.480 0.482 0.000 0.259 519 M C 0.545 176.849 176.300 0.007 0.000 1.086 519 M CA 1.604 56.909 55.300 0.008 0.000 1.096 519 M CB 0.055 32.658 32.600 0.005 0.000 1.424 519 M HN 0.660 nan 8.290 nan 0.000 0.488 520 A N -1.451 121.373 122.820 0.007 0.000 4.774 520 A HA 0.469 5.078 4.320 0.482 0.000 0.225 520 A C 0.072 177.660 177.584 0.007 0.000 0.934 520 A CA -0.185 51.856 52.037 0.007 0.000 0.596 520 A CB -0.209 18.794 19.000 0.005 0.000 1.899 520 A HN 0.342 nan 8.150 nan 0.000 0.946 521 V N 0.000 119.917 119.914 0.006 0.000 2.409 521 V HA 0.000 4.409 4.120 0.482 0.000 0.244 521 V CA 0.000 62.303 62.300 0.006 0.000 1.235 521 V CB 0.000 31.827 31.823 0.006 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556