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 2hnd_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKKK DSTKWRKLVD FRELNKRTQD FWXXXXXXPH PAGLEKKKSV DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NETPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFRKQNP DIVIYQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWXXXX XXXXXXXXPP FXXXXXELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLCKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE XXXXXTNDVK QLTEAVQKIT TESIVIWGKT PKFKLPIQKE TWETWWTEYW DATA SEQUENCE QATWIPEWEF VNTPPLVKLW YQ 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.727 174.700 0.045 0.000 1.109 7 T CA 0.000 62.130 62.100 0.051 0.000 1.349 7 T CB 0.000 68.904 68.868 0.059 0.000 0.612 8 V N 3.249 123.193 119.914 0.049 0.000 2.439 8 V HA 0.571 4.693 4.120 0.004 0.000 0.282 8 V C -1.956 174.167 176.094 0.050 0.000 1.039 8 V CA -1.955 60.373 62.300 0.046 0.000 0.913 8 V CB 1.588 33.440 31.823 0.048 0.000 0.983 8 V HN 0.856 nan 8.190 nan 0.000 0.460 9 P HA 0.173 nan 4.420 nan 0.000 0.271 9 P C -0.562 176.757 177.300 0.032 0.000 1.380 9 P CA 0.150 63.279 63.100 0.049 0.000 0.992 9 P CB 0.580 32.305 31.700 0.043 0.000 1.230 10 V N 4.482 124.402 119.914 0.010 0.000 2.837 10 V HA 0.468 4.591 4.120 0.004 0.000 0.310 10 V C 0.650 176.755 176.094 0.019 0.000 1.059 10 V CA -0.387 61.871 62.300 -0.069 0.000 1.004 10 V CB 1.695 33.352 31.823 -0.278 0.000 1.045 10 V HN 0.407 nan 8.190 nan 0.000 0.465 11 K N 1.904 122.307 120.400 0.005 0.000 2.509 11 K HA 0.640 4.963 4.320 0.004 0.000 0.266 11 K C -1.476 175.180 176.600 0.093 0.000 0.987 11 K CA -0.938 55.428 56.287 0.131 0.000 0.868 11 K CB 2.468 34.998 32.500 0.051 0.000 1.421 11 K HN 0.395 nan 8.250 nan 0.000 0.444 12 L N 1.574 122.842 121.223 0.076 0.000 2.439 12 L HA 0.343 4.685 4.340 0.004 0.000 0.261 12 L C 0.419 177.249 176.870 -0.067 0.000 1.153 12 L CA -0.725 54.102 54.840 -0.022 0.000 0.808 12 L CB 0.275 42.230 42.059 -0.174 0.000 1.126 12 L HN 0.385 nan 8.230 nan 0.000 0.460 13 K N 1.413 121.761 120.400 -0.087 0.000 2.561 13 K HA 0.027 4.349 4.320 0.004 0.000 0.280 13 K C -2.233 174.331 176.600 -0.060 0.000 0.975 13 K CA -1.204 55.027 56.287 -0.092 0.000 1.024 13 K CB -0.215 32.237 32.500 -0.080 0.000 0.883 13 K HN 0.276 nan 8.250 nan 0.000 0.496 14 P HA -0.177 nan 4.420 nan 0.000 0.263 14 P C 0.751 178.041 177.300 -0.017 0.000 1.168 14 P CA 1.283 64.368 63.100 -0.024 0.000 0.759 14 P CB 0.427 32.118 31.700 -0.015 0.000 0.782 15 G N 2.165 110.961 108.800 -0.008 0.000 2.363 15 G HA2 -0.315 3.647 3.960 0.004 0.000 0.238 15 G HA3 -0.315 3.647 3.960 0.004 0.000 0.238 15 G C 0.318 175.214 174.900 -0.006 0.000 1.062 15 G CA 0.041 45.140 45.100 -0.001 0.000 0.629 15 G HN 0.489 nan 8.290 nan 0.000 0.514 16 M N 1.299 120.883 119.600 -0.028 0.000 2.245 16 M HA 0.421 4.903 4.480 0.004 0.000 0.344 16 M C 0.475 176.728 176.300 -0.080 0.000 1.170 16 M CA 0.208 55.480 55.300 -0.046 0.000 1.135 16 M CB 0.684 33.245 32.600 -0.065 0.000 1.574 16 M HN 0.377 nan 8.290 nan 0.000 0.452 17 D N 1.147 121.511 120.400 -0.060 0.000 2.588 17 D HA 0.564 5.206 4.640 0.004 0.000 0.268 17 D C -0.164 176.007 176.300 -0.215 0.000 1.176 17 D CA -0.279 53.688 54.000 -0.055 0.000 1.080 17 D CB 1.091 41.962 40.800 0.119 0.000 1.186 17 D HN 0.614 nan 8.370 nan 0.000 0.619 18 G N -0.361 108.286 108.800 -0.255 0.000 2.537 18 G HA2 0.443 4.405 3.960 0.004 0.000 0.273 18 G HA3 0.443 4.405 3.960 0.004 0.000 0.273 18 G C -2.254 172.659 174.900 0.021 0.000 1.189 18 G CA -0.946 43.841 45.100 -0.522 0.000 0.881 18 G HN 0.447 nan 8.290 nan 0.000 0.535 19 P HA 0.248 nan 4.420 nan 0.000 0.274 19 P C -0.902 176.565 177.300 0.279 0.000 1.231 19 P CA -0.140 63.057 63.100 0.162 0.000 0.790 19 P CB 1.204 32.992 31.700 0.146 0.000 0.951 20 K N 1.161 121.683 120.400 0.202 0.000 3.301 20 K HA 0.264 4.587 4.320 0.004 0.000 0.170 20 K C -0.772 175.903 176.600 0.126 0.000 1.061 20 K CA -0.446 55.942 56.287 0.167 0.000 0.807 20 K CB 1.022 33.599 32.500 0.129 0.000 0.889 20 K HN 0.180 nan 8.250 nan 0.000 0.564 21 V N 1.752 121.748 119.914 0.137 0.000 2.488 21 V HA 0.113 4.235 4.120 0.004 0.000 0.277 21 V C 0.670 176.834 176.094 0.117 0.000 1.046 21 V CA -0.443 61.936 62.300 0.131 0.000 0.986 21 V CB 0.875 32.786 31.823 0.147 0.000 0.989 21 V HN 0.361 nan 8.190 nan 0.000 0.475 22 K N 3.062 123.530 120.400 0.114 0.000 2.414 22 K HA 0.085 4.407 4.320 0.004 0.000 0.272 22 K C 0.117 176.784 176.600 0.112 0.000 0.993 22 K CA -0.205 56.135 56.287 0.089 0.000 0.964 22 K CB 0.418 32.966 32.500 0.080 0.000 0.925 22 K HN 0.718 nan 8.250 nan 0.000 0.487 23 Q N 4.504 124.337 119.800 0.056 0.000 2.322 23 Q HA 0.050 4.392 4.340 0.004 0.000 0.256 23 Q C -1.380 174.660 176.000 0.066 0.000 0.960 23 Q CA -0.424 55.402 55.803 0.037 0.000 0.934 23 Q CB 0.559 29.280 28.738 -0.029 0.000 1.200 23 Q HN 0.530 nan 8.270 nan 0.000 0.435 24 W N 8.199 129.523 121.300 0.039 0.000 2.264 24 W HA 0.185 4.847 4.660 0.003 0.000 0.331 24 W C -2.232 174.308 176.519 0.034 0.000 1.364 24 W CA -1.743 55.670 57.345 0.114 0.000 1.253 24 W CB 0.626 30.282 29.460 0.326 0.000 1.215 24 W HN 0.597 nan 8.180 nan 0.000 0.561 25 P HA -0.029 nan 4.420 nan 0.000 0.263 25 P C -0.669 176.684 177.300 0.089 0.000 1.175 25 P CA 0.799 63.825 63.100 -0.124 0.000 0.761 25 P CB 0.848 32.391 31.700 -0.261 0.000 0.794 26 L N 1.808 123.043 121.223 0.020 0.000 2.303 26 L HA 0.515 4.857 4.340 0.004 0.000 0.266 26 L C 1.224 178.073 176.870 -0.035 0.000 1.011 26 L CA -0.942 53.910 54.840 0.019 0.000 0.818 26 L CB 1.617 43.662 42.059 -0.024 0.000 1.326 26 L HN 0.347 nan 8.230 nan 0.000 0.435 27 T N -3.720 110.799 114.554 -0.059 0.000 2.904 27 T HA 0.104 4.457 4.350 0.004 0.000 0.290 27 T C 0.824 175.467 174.700 -0.095 0.000 1.018 27 T CA -0.536 61.517 62.100 -0.078 0.000 1.075 27 T CB 1.484 70.299 68.868 -0.088 0.000 0.986 27 T HN 0.784 nan 8.240 nan 0.000 0.523 28 E N 0.561 120.711 120.200 -0.082 0.000 2.187 28 E HA -0.276 4.076 4.350 0.004 0.000 0.199 28 E C 1.828 178.348 176.600 -0.133 0.000 1.004 28 E CA 1.657 58.003 56.400 -0.089 0.000 0.813 28 E CB 0.006 29.668 29.700 -0.064 0.000 0.736 28 E HN 0.901 nan 8.360 nan 0.000 0.468 29 E N 0.035 120.146 120.200 -0.149 0.000 2.028 29 E HA -0.202 4.150 4.350 0.004 0.000 0.191 29 E C 1.916 178.246 176.600 -0.450 0.000 0.988 29 E CA 0.987 57.244 56.400 -0.239 0.000 0.799 29 E CB 0.156 29.765 29.700 -0.153 0.000 0.755 29 E HN 0.058 nan 8.360 nan 0.000 0.447 30 K N 0.535 120.706 120.400 -0.381 0.000 2.057 30 K HA -0.109 4.214 4.320 0.004 0.000 0.207 30 K C 2.248 178.654 176.600 -0.324 0.000 1.049 30 K CA 0.849 56.881 56.287 -0.425 0.000 0.931 30 K CB -0.400 31.977 32.500 -0.205 0.000 0.714 30 K HN 0.324 nan 8.250 nan 0.000 0.440 31 I N 1.328 121.768 120.570 -0.217 0.000 2.179 31 I HA -0.292 3.880 4.170 0.004 0.000 0.242 31 I C 2.393 178.412 176.117 -0.164 0.000 1.088 31 I CA 1.343 62.552 61.300 -0.152 0.000 1.357 31 I CB -0.209 37.727 38.000 -0.108 0.000 1.051 31 I HN 0.170 nan 8.210 nan 0.000 0.409 32 K N 0.744 121.025 120.400 -0.198 0.000 2.063 32 K HA -0.201 4.122 4.320 0.004 0.000 0.208 32 K C 2.239 178.706 176.600 -0.222 0.000 1.048 32 K CA 1.630 57.810 56.287 -0.179 0.000 0.928 32 K CB -0.266 32.128 32.500 -0.176 0.000 0.713 32 K HN 0.336 nan 8.250 nan 0.000 0.442 33 A N 1.381 123.966 122.820 -0.393 0.000 1.877 33 A HA -0.136 4.187 4.320 0.004 0.000 0.216 33 A C 2.107 179.569 177.584 -0.203 0.000 1.186 33 A CA 1.234 53.006 52.037 -0.442 0.000 0.620 33 A CB -0.609 17.803 19.000 -0.981 0.000 0.822 33 A HN 0.183 nan 8.150 nan 0.000 0.443 34 L N -0.517 120.605 121.223 -0.169 0.000 2.191 34 L HA -0.141 4.201 4.340 0.004 0.000 0.212 34 L C 2.438 179.296 176.870 -0.019 0.000 1.103 34 L CA 0.691 55.492 54.840 -0.066 0.000 0.769 34 L CB -0.323 41.708 42.059 -0.047 0.000 0.908 34 L HN 0.266 nan 8.230 nan 0.000 0.438 35 V N -0.407 119.488 119.914 -0.033 0.000 2.283 35 V HA -0.261 3.862 4.120 0.004 0.000 0.243 35 V C 2.416 178.508 176.094 -0.004 0.000 1.039 35 V CA 1.803 64.107 62.300 0.006 0.000 1.016 35 V CB -0.368 31.448 31.823 -0.012 0.000 0.650 35 V HN 0.473 nan 8.190 nan 0.000 0.449 36 E N 0.080 120.263 120.200 -0.029 0.000 2.097 36 E HA -0.246 4.107 4.350 0.004 0.000 0.196 36 E C 2.154 178.750 176.600 -0.006 0.000 1.000 36 E CA 1.877 58.269 56.400 -0.014 0.000 0.804 36 E CB -0.129 29.562 29.700 -0.015 0.000 0.740 36 E HN 0.621 nan 8.360 nan 0.000 0.454 37 I N 0.204 120.769 120.570 -0.009 0.000 2.133 37 I HA -0.304 3.868 4.170 0.004 0.000 0.238 37 I C 2.630 178.715 176.117 -0.054 0.000 1.074 37 I CA 0.792 62.089 61.300 -0.005 0.000 1.342 37 I CB -0.351 37.659 38.000 0.016 0.000 1.053 37 I HN 0.305 nan 8.210 nan 0.000 0.404 38 C N 0.321 119.568 119.300 -0.088 0.000 2.440 38 C HA -0.125 4.337 4.460 0.004 0.000 0.278 38 C C 3.012 177.867 174.990 -0.225 0.000 1.295 38 C CA 1.191 60.056 59.018 -0.255 0.000 1.738 38 C CB -1.144 26.396 27.740 -0.333 0.000 1.987 38 C HN 0.513 nan 8.230 nan 0.000 0.492 39 T N 0.574 115.097 114.554 -0.051 0.000 2.759 39 T HA -0.207 4.146 4.350 0.004 0.000 0.269 39 T C 1.752 176.435 174.700 -0.028 0.000 1.042 39 T CA 1.980 64.086 62.100 0.009 0.000 1.140 39 T CB -0.249 68.634 68.868 0.026 0.000 0.864 39 T HN 0.554 nan 8.240 nan 0.000 0.455 40 E N 0.851 121.027 120.200 -0.040 0.000 2.072 40 E HA 0.087 4.440 4.350 0.004 0.000 0.190 40 E C 2.059 178.622 176.600 -0.061 0.000 0.982 40 E CA 0.965 57.347 56.400 -0.031 0.000 0.803 40 E CB -0.285 29.410 29.700 -0.008 0.000 0.755 40 E HN 0.470 nan 8.360 nan 0.000 0.453 41 M N 0.056 119.587 119.600 -0.116 0.000 2.374 41 M HA -0.098 4.384 4.480 0.004 0.000 0.264 41 M C 2.124 178.320 176.300 -0.174 0.000 1.067 41 M CA 1.208 56.406 55.300 -0.170 0.000 1.103 41 M CB -0.085 32.352 32.600 -0.272 0.000 1.402 41 M HN 0.150 nan 8.290 nan 0.000 0.444 42 E N 1.016 121.122 120.200 -0.157 0.000 2.046 42 E HA -0.171 4.182 4.350 0.004 0.000 0.190 42 E C 1.779 178.356 176.600 -0.039 0.000 0.982 42 E CA 1.086 57.435 56.400 -0.085 0.000 0.800 42 E CB 0.193 29.897 29.700 0.007 0.000 0.756 42 E HN 0.415 nan 8.360 nan 0.000 0.449 43 K N 0.411 120.794 120.400 -0.027 0.000 2.074 43 K HA -0.187 4.136 4.320 0.004 0.000 0.209 43 K C 1.627 178.220 176.600 -0.011 0.000 1.048 43 K CA 1.700 57.981 56.287 -0.011 0.000 0.926 43 K CB -0.088 32.409 32.500 -0.005 0.000 0.713 43 K HN 0.174 nan 8.250 nan 0.000 0.444 44 E N -0.398 119.789 120.200 -0.022 0.000 2.445 44 E HA 0.060 4.412 4.350 0.004 0.000 0.189 44 E C 0.669 177.258 176.600 -0.019 0.000 1.069 44 E CA 0.193 56.586 56.400 -0.011 0.000 0.871 44 E CB 0.404 30.102 29.700 -0.004 0.000 0.991 44 E HN 0.457 nan 8.360 nan 0.000 0.481 45 G N 1.819 110.601 108.800 -0.030 0.000 2.180 45 G HA2 -0.412 3.551 3.960 0.004 0.000 0.263 45 G HA3 -0.412 3.551 3.960 0.004 0.000 0.263 45 G C 0.937 175.807 174.900 -0.049 0.000 0.989 45 G CA 1.045 46.128 45.100 -0.027 0.000 0.692 45 G HN 0.324 nan 8.290 nan 0.000 0.526 46 K N -0.438 119.897 120.400 -0.108 0.000 2.103 46 K HA 0.225 4.548 4.320 0.004 0.000 0.204 46 K C 1.592 178.074 176.600 -0.196 0.000 1.052 46 K CA 1.402 57.588 56.287 -0.168 0.000 0.945 46 K CB 0.077 32.368 32.500 -0.347 0.000 0.722 46 K HN 0.813 nan 8.250 nan 0.000 0.443 47 I N -3.484 116.942 120.570 -0.241 0.000 3.145 47 I HA 0.453 4.625 4.170 0.004 0.000 0.313 47 I C -0.997 175.066 176.117 -0.090 0.000 1.122 47 I CA -0.993 60.154 61.300 -0.254 0.000 0.987 47 I CB 2.535 40.245 38.000 -0.483 0.000 1.236 47 I HN -0.314 nan 8.210 nan 0.000 0.453 48 S N 1.055 116.765 115.700 0.018 0.000 2.541 48 S HA 0.411 4.883 4.470 0.004 0.000 0.271 48 S C -1.018 173.656 174.600 0.123 0.000 1.133 48 S CA -0.974 57.277 58.200 0.085 0.000 0.876 48 S CB 2.007 65.216 63.200 0.014 0.000 1.105 48 S HN 0.495 nan 8.310 nan 0.000 0.470 49 K N 2.186 122.596 120.400 0.017 0.000 2.382 49 K HA 0.355 4.677 4.320 0.004 0.000 0.275 49 K C 0.095 176.594 176.600 -0.167 0.000 1.009 49 K CA 0.045 56.188 56.287 -0.241 0.000 0.970 49 K CB 0.237 32.562 32.500 -0.293 0.000 0.934 49 K HN 0.626 nan 8.250 nan 0.000 0.479 50 I N -2.091 118.352 120.570 -0.211 0.000 3.100 50 I HA 0.651 4.823 4.170 0.004 0.000 0.312 50 I C 0.312 176.339 176.117 -0.149 0.000 1.063 50 I CA -1.020 60.193 61.300 -0.146 0.000 1.031 50 I CB 1.849 39.773 38.000 -0.127 0.000 1.243 50 I HN 0.519 nan 8.210 nan 0.000 0.483 51 G N 0.415 109.146 108.800 -0.115 0.000 2.887 51 G HA2 0.550 4.513 3.960 0.004 0.000 0.277 51 G HA3 0.550 4.513 3.960 0.004 0.000 0.277 51 G C -1.977 172.861 174.900 -0.103 0.000 1.346 51 G CA -1.238 43.798 45.100 -0.108 0.000 1.058 51 G HN 0.563 nan 8.290 nan 0.000 0.535 52 P HA -0.089 nan 4.420 nan 0.000 0.225 52 P C 1.162 178.405 177.300 -0.095 0.000 1.148 52 P CA 0.990 64.034 63.100 -0.092 0.000 0.779 52 P CB 0.215 31.866 31.700 -0.080 0.000 0.780 53 E N -0.302 119.846 120.200 -0.088 0.000 2.515 53 E HA -0.097 4.256 4.350 0.004 0.000 0.201 53 E C 0.228 176.761 176.600 -0.111 0.000 1.071 53 E CA 0.349 56.696 56.400 -0.089 0.000 0.880 53 E CB -0.914 28.744 29.700 -0.071 0.000 0.828 53 E HN 0.173 nan 8.360 nan 0.000 0.540 54 N N 1.815 120.444 118.700 -0.118 0.000 2.511 54 N HA 0.148 4.890 4.740 0.004 0.000 0.249 54 N C -1.995 173.400 175.510 -0.191 0.000 0.971 54 N CA -1.750 51.221 53.050 -0.130 0.000 0.938 54 N CB 1.774 40.223 38.487 -0.063 0.000 1.131 54 N HN -0.099 nan 8.380 nan 0.000 0.505 55 P HA 0.101 nan 4.420 nan 0.000 0.261 55 P C -0.456 176.639 177.300 -0.342 0.000 1.268 55 P CA 0.111 62.991 63.100 -0.366 0.000 0.833 55 P CB 0.174 31.620 31.700 -0.423 0.000 1.231 56 Y N 1.135 121.443 120.300 0.012 0.000 2.301 56 Y HA 0.478 5.030 4.550 0.004 0.000 0.328 56 Y C 0.961 176.892 175.900 0.053 0.000 1.242 56 Y CA -0.272 57.859 58.100 0.051 0.000 1.323 56 Y CB 0.348 38.860 38.460 0.086 0.000 1.266 56 Y HN -0.095 nan 8.280 nan 0.000 0.527 57 N N -0.829 118.031 118.700 0.267 0.000 2.446 57 N HA 0.467 5.210 4.740 0.004 0.000 0.272 57 N C -1.920 173.706 175.510 0.193 0.000 1.127 57 N CA -0.470 52.694 53.050 0.191 0.000 0.896 57 N CB 1.669 40.225 38.487 0.114 0.000 1.658 57 N HN 0.547 nan 8.380 nan 0.000 0.483 58 T N 3.031 117.697 114.554 0.187 0.000 2.881 58 T HA 0.531 4.883 4.350 0.004 0.000 0.290 58 T C -2.836 171.897 174.700 0.055 0.000 1.000 58 T CA -0.958 61.218 62.100 0.127 0.000 0.978 58 T CB 2.038 70.966 68.868 0.100 0.000 0.997 58 T HN 0.346 nan 8.240 nan 0.000 0.443 59 P HA 0.273 nan 4.420 nan 0.000 0.271 59 P C -0.692 176.453 177.300 -0.258 0.000 1.216 59 P CA -0.316 62.722 63.100 -0.104 0.000 0.776 59 P CB 1.104 32.803 31.700 -0.003 0.000 0.881 60 V N 4.520 124.182 119.914 -0.420 0.000 2.715 60 V HA 0.658 4.780 4.120 0.004 0.000 0.310 60 V C -0.988 174.722 176.094 -0.640 0.000 1.054 60 V CA -0.577 61.490 62.300 -0.389 0.000 0.928 60 V CB 0.951 32.609 31.823 -0.274 0.000 1.007 60 V HN 0.380 nan 8.190 nan 0.000 0.437 61 F N 3.157 123.083 119.950 -0.040 0.000 2.675 61 F HA 0.885 5.414 4.527 0.004 0.000 0.324 61 F C 0.158 175.922 175.800 -0.059 0.000 1.106 61 F CA -0.464 57.502 58.000 -0.057 0.000 0.970 61 F CB 2.090 41.027 39.000 -0.105 0.000 1.385 61 F HN 0.637 nan 8.300 nan 0.000 0.489 62 A N 1.861 124.771 122.820 0.149 0.000 2.353 62 A HA 0.827 5.150 4.320 0.004 0.000 0.299 62 A C -0.996 176.710 177.584 0.203 0.000 1.089 62 A CA -0.543 51.581 52.037 0.146 0.000 0.736 62 A CB 0.669 19.695 19.000 0.044 0.000 1.195 62 A HN 0.733 nan 8.150 nan 0.000 0.447 63 I N -0.856 119.837 120.570 0.206 0.000 2.910 63 I HA 0.704 4.876 4.170 0.004 0.000 0.310 63 I C -0.363 175.818 176.117 0.107 0.000 1.043 63 I CA -1.042 60.333 61.300 0.125 0.000 1.053 63 I CB 2.039 40.082 38.000 0.073 0.000 1.242 63 I HN 0.581 nan 8.210 nan 0.000 0.452 64 K N 3.098 123.444 120.400 -0.090 0.000 2.110 64 K HA 0.430 4.752 4.320 0.004 0.000 0.263 64 K C -0.672 175.817 176.600 -0.184 0.000 0.975 64 K CA -0.690 55.416 56.287 -0.301 0.000 0.895 64 K CB 1.338 33.511 32.500 -0.545 0.000 1.060 64 K HN 0.636 nan 8.250 nan 0.000 0.448 65 K N 2.459 122.747 120.400 -0.185 0.000 2.202 65 K HA 0.072 4.394 4.320 0.004 0.000 0.264 65 K C -0.270 176.252 176.600 -0.131 0.000 1.010 65 K CA -0.259 55.950 56.287 -0.131 0.000 0.940 65 K CB 0.980 33.412 32.500 -0.113 0.000 0.983 65 K HN 0.428 nan 8.250 nan 0.000 0.475 66 K N 2.110 122.452 120.400 -0.096 0.000 2.276 66 K HA -0.034 4.289 4.320 0.004 0.000 0.283 66 K C -0.899 175.669 176.600 -0.054 0.000 1.044 66 K CA 0.058 56.303 56.287 -0.070 0.000 0.944 66 K CB 0.441 32.913 32.500 -0.048 0.000 1.012 66 K HN 0.533 nan 8.250 nan 0.000 0.472 67 D N 1.305 121.676 120.400 -0.048 0.000 2.716 67 D HA -0.163 4.479 4.640 0.004 0.000 0.239 67 D C -1.228 175.036 176.300 -0.060 0.000 1.125 67 D CA 1.139 55.119 54.000 -0.034 0.000 0.681 67 D CB -1.156 39.648 40.800 0.007 0.000 1.070 67 D HN 0.402 nan 8.370 nan 0.000 0.432 68 S N -1.863 113.783 115.700 -0.090 0.000 2.558 68 S HA 0.450 4.922 4.470 0.004 0.000 0.277 68 S C 0.440 174.951 174.600 -0.150 0.000 1.143 68 S CA 0.092 58.228 58.200 -0.106 0.000 0.865 68 S CB 1.999 65.133 63.200 -0.110 0.000 1.102 68 S HN 0.047 nan 8.310 nan 0.000 0.454 69 T N 2.280 116.752 114.554 -0.137 0.000 3.081 69 T HA 0.299 4.651 4.350 0.004 0.000 0.250 69 T C 0.299 174.856 174.700 -0.238 0.000 1.100 69 T CA 0.702 62.698 62.100 -0.174 0.000 1.038 69 T CB -0.275 68.537 68.868 -0.093 0.000 0.962 69 T HN 0.523 nan 8.240 nan 0.000 0.516 70 K N 0.674 120.968 120.400 -0.176 0.000 2.154 70 K HA 0.360 4.682 4.320 0.004 0.000 0.264 70 K C -0.948 175.535 176.600 -0.194 0.000 1.008 70 K CA -0.663 55.558 56.287 -0.110 0.000 0.937 70 K CB 0.693 33.184 32.500 -0.016 0.000 1.002 70 K HN 0.207 nan 8.250 nan 0.000 0.469 71 W N 1.362 122.655 121.300 -0.012 0.000 2.375 71 W HA 0.392 5.054 4.660 0.003 0.000 0.336 71 W C 0.319 176.835 176.519 -0.005 0.000 1.160 71 W CA -0.431 56.906 57.345 -0.013 0.000 1.266 71 W CB 0.743 30.195 29.460 -0.012 0.000 1.195 71 W HN 0.333 nan 8.180 nan 0.000 0.599 72 R N 2.302 122.942 120.500 0.234 0.000 2.599 72 R HA 0.332 4.675 4.340 0.004 0.000 0.295 72 R C -0.803 175.592 176.300 0.158 0.000 0.963 72 R CA -1.002 55.188 56.100 0.150 0.000 0.883 72 R CB 1.240 31.588 30.300 0.080 0.000 1.171 72 R HN 0.507 nan 8.270 nan 0.000 0.450 73 K N 4.481 124.959 120.400 0.130 0.000 2.316 73 K HA 0.151 4.473 4.320 0.004 0.000 0.289 73 K C -1.118 175.543 176.600 0.102 0.000 1.070 73 K CA -0.451 55.889 56.287 0.088 0.000 0.928 73 K CB 0.599 33.123 32.500 0.041 0.000 1.039 73 K HN 0.337 nan 8.250 nan 0.000 0.480 74 L N 6.163 127.455 121.223 0.114 0.000 2.280 74 L HA 0.333 4.675 4.340 0.004 0.000 0.287 74 L C -1.363 175.576 176.870 0.115 0.000 1.023 74 L CA -0.472 54.461 54.840 0.155 0.000 0.819 74 L CB 1.580 43.762 42.059 0.206 0.000 1.212 74 L HN 0.381 nan 8.230 nan 0.000 0.420 75 V N 4.301 124.226 119.914 0.018 0.000 2.347 75 V HA 0.253 4.376 4.120 0.004 0.000 0.280 75 V C -0.225 175.772 176.094 -0.162 0.000 1.021 75 V CA -0.703 61.459 62.300 -0.230 0.000 0.847 75 V CB 1.339 32.804 31.823 -0.597 0.000 0.990 75 V HN 0.698 nan 8.190 nan 0.000 0.444 76 D N 4.228 124.619 120.400 -0.015 0.000 2.498 76 D HA 0.116 4.758 4.640 0.004 0.000 0.229 76 D C 0.457 176.782 176.300 0.042 0.000 1.188 76 D CA -0.056 54.009 54.000 0.109 0.000 1.028 76 D CB -0.164 40.812 40.800 0.294 0.000 1.087 76 D HN 0.485 nan 8.370 nan 0.000 0.510 77 F N 1.646 121.705 119.950 0.181 0.000 2.693 77 F HA 0.182 4.712 4.527 0.004 0.000 0.303 77 F C 2.159 178.052 175.800 0.155 0.000 1.143 77 F CA -0.476 57.633 58.000 0.181 0.000 1.389 77 F CB 0.216 39.354 39.000 0.231 0.000 1.060 77 F HN 0.176 nan 8.300 nan 0.000 0.535 78 R N 0.309 120.959 120.500 0.250 0.000 2.096 78 R HA -0.240 4.103 4.340 0.004 0.000 0.240 78 R C 2.073 178.455 176.300 0.137 0.000 1.139 78 R CA 1.885 58.070 56.100 0.142 0.000 0.952 78 R CB -0.277 30.029 30.300 0.009 0.000 0.854 78 R HN 0.190 nan 8.270 nan 0.000 0.436 79 E N 0.807 121.093 120.200 0.145 0.000 2.072 79 E HA -0.157 4.196 4.350 0.004 0.000 0.191 79 E C 1.760 178.447 176.600 0.145 0.000 0.985 79 E CA 0.844 57.318 56.400 0.122 0.000 0.801 79 E CB -0.226 29.547 29.700 0.122 0.000 0.750 79 E HN 0.132 nan 8.360 nan 0.000 0.452 80 L N 0.990 122.349 121.223 0.226 0.000 2.046 80 L HA -0.132 4.210 4.340 0.004 0.000 0.208 80 L C 1.489 178.509 176.870 0.250 0.000 1.077 80 L CA 1.811 56.787 54.840 0.226 0.000 0.747 80 L CB -0.791 41.465 42.059 0.330 0.000 0.896 80 L HN 0.103 nan 8.230 nan 0.000 0.432 81 N N 0.096 118.960 118.700 0.274 0.000 2.223 81 N HA -0.182 4.560 4.740 0.004 0.000 0.185 81 N C 1.731 177.305 175.510 0.106 0.000 1.016 81 N CA 1.361 54.531 53.050 0.200 0.000 0.863 81 N CB -0.197 38.383 38.487 0.155 0.000 0.983 81 N HN 0.496 nan 8.380 nan 0.000 0.429 82 K N 0.627 121.079 120.400 0.087 0.000 2.103 82 K HA 0.074 4.397 4.320 0.004 0.000 0.204 82 K C 1.712 178.325 176.600 0.023 0.000 1.052 82 K CA 0.693 57.004 56.287 0.040 0.000 0.945 82 K CB 0.065 32.586 32.500 0.034 0.000 0.722 82 K HN 0.162 nan 8.250 nan 0.000 0.443 83 R N 0.590 121.111 120.500 0.035 0.000 2.313 83 R HA 0.052 4.394 4.340 0.004 0.000 0.199 83 R C 0.326 176.625 176.300 -0.001 0.000 0.958 83 R CA 0.393 56.489 56.100 -0.008 0.000 1.047 83 R CB 0.048 30.320 30.300 -0.047 0.000 0.955 83 R HN 0.055 nan 8.270 nan 0.000 0.481 84 T N 2.058 116.652 114.554 0.066 0.000 2.904 84 T HA 0.073 4.426 4.350 0.004 0.000 0.290 84 T C 0.332 174.967 174.700 -0.109 0.000 1.018 84 T CA -0.569 61.585 62.100 0.090 0.000 1.075 84 T CB 1.359 70.390 68.868 0.271 0.000 0.986 84 T HN 0.221 nan 8.240 nan 0.000 0.523 85 Q N 1.396 121.048 119.800 -0.247 0.000 2.492 85 Q HA 0.255 4.597 4.340 0.004 0.000 0.238 85 Q C -0.993 174.573 176.000 -0.722 0.000 1.045 85 Q CA -0.450 55.080 55.803 -0.455 0.000 0.934 85 Q CB 0.185 28.604 28.738 -0.531 0.000 1.276 85 Q HN 0.520 nan 8.270 nan 0.000 0.521 86 D N -0.031 119.882 120.400 -0.812 0.000 2.348 86 D HA 0.353 4.996 4.640 0.004 0.000 0.249 86 D C -1.204 174.316 176.300 -1.299 0.000 1.110 86 D CA -0.272 53.151 54.000 -0.961 0.000 0.967 86 D CB 0.573 40.669 40.800 -1.173 0.000 1.139 86 D HN 0.348 nan 8.370 nan 0.000 0.466 87 F N 1.124 120.577 119.950 -0.827 0.000 2.402 87 F HA 0.454 4.983 4.527 0.004 0.000 0.355 87 F C -0.391 175.140 175.800 -0.449 0.000 1.123 87 F CA -0.705 56.957 58.000 -0.563 0.000 1.021 87 F CB 0.816 39.609 39.000 -0.345 0.000 1.160 87 F HN 0.162 nan 8.300 nan 0.000 0.451 96 H N 2.739 121.935 119.070 0.211 0.000 2.562 96 H HA 0.496 5.054 4.556 0.004 0.000 0.314 96 H C -2.015 173.375 175.328 0.103 0.000 1.079 96 H CA -1.659 54.524 56.048 0.225 0.000 1.349 96 H CB 0.854 30.705 29.762 0.147 0.000 1.432 96 H HN 0.052 nan 8.280 nan 0.000 0.479 97 P HA 0.064 nan 4.420 nan 0.000 0.259 97 P C 0.152 177.164 177.300 -0.479 0.000 1.211 97 P CA 0.210 63.085 63.100 -0.374 0.000 0.810 97 P CB 0.527 32.070 31.700 -0.262 0.000 0.815 98 A N 3.797 126.485 122.820 -0.220 0.000 2.131 98 A HA -0.054 4.269 4.320 0.004 0.000 0.220 98 A C 1.879 179.374 177.584 -0.150 0.000 1.158 98 A CA 1.775 53.730 52.037 -0.137 0.000 0.665 98 A CB -0.708 18.261 19.000 -0.051 0.000 0.795 98 A HN 0.583 nan 8.150 nan 0.000 0.460 99 G N -1.588 107.113 108.800 -0.166 0.000 3.324 99 G HA2 0.301 4.263 3.960 0.004 0.000 0.251 99 G HA3 0.301 4.263 3.960 0.004 0.000 0.251 99 G C 0.981 175.783 174.900 -0.164 0.000 1.072 99 G CA 0.462 45.479 45.100 -0.138 0.000 0.787 99 G HN 0.353 nan 8.290 nan 0.000 0.537 100 L N 1.468 122.551 121.223 -0.233 0.000 2.131 100 L HA -0.015 4.328 4.340 0.004 0.000 0.210 100 L C 2.664 179.399 176.870 -0.226 0.000 1.092 100 L CA 2.522 57.236 54.840 -0.209 0.000 0.759 100 L CB -0.193 41.699 42.059 -0.279 0.000 0.903 100 L HN 0.499 nan 8.230 nan 0.000 0.435 101 E N -0.915 119.133 120.200 -0.254 0.000 2.158 101 E HA -0.211 4.142 4.350 0.004 0.000 0.191 101 E C 1.888 178.320 176.600 -0.279 0.000 0.982 101 E CA 0.740 56.952 56.400 -0.314 0.000 0.823 101 E CB -0.323 29.210 29.700 -0.278 0.000 0.766 101 E HN 0.523 nan 8.360 nan 0.000 0.468 102 K N 0.979 121.262 120.400 -0.194 0.000 2.063 102 K HA -0.078 4.245 4.320 0.004 0.000 0.208 102 K C 0.788 177.298 176.600 -0.150 0.000 1.048 102 K CA 0.728 56.926 56.287 -0.148 0.000 0.928 102 K CB -0.149 32.288 32.500 -0.105 0.000 0.713 102 K HN -0.110 nan 8.250 nan 0.000 0.442 103 K N 1.923 122.236 120.400 -0.144 0.000 2.586 103 K HA -0.115 4.208 4.320 0.004 0.000 0.280 103 K C 0.807 177.322 176.600 -0.142 0.000 0.972 103 K CA 0.694 56.911 56.287 -0.117 0.000 1.040 103 K CB 0.353 32.799 32.500 -0.090 0.000 0.870 103 K HN 0.010 nan 8.250 nan 0.000 0.497 104 K N 0.512 120.849 120.400 -0.105 0.000 2.032 104 K HA -0.093 4.230 4.320 0.004 0.000 0.209 104 K C 0.119 176.673 176.600 -0.076 0.000 1.048 104 K CA 1.657 57.881 56.287 -0.105 0.000 0.927 104 K CB -0.041 32.404 32.500 -0.091 0.000 0.712 104 K HN 0.778 nan 8.250 nan 0.000 0.441 105 S N -0.630 115.017 115.700 -0.088 0.000 2.533 105 S HA 0.452 4.924 4.470 0.004 0.000 0.271 105 S C -1.060 173.443 174.600 -0.162 0.000 1.143 105 S CA -1.165 56.991 58.200 -0.073 0.000 0.891 105 S CB 2.111 65.316 63.200 0.009 0.000 1.105 105 S HN -0.037 nan 8.310 nan 0.000 0.468 106 V N 1.677 121.520 119.914 -0.118 0.000 2.735 106 V HA 0.849 4.972 4.120 0.004 0.000 0.310 106 V C -0.817 175.326 176.094 0.082 0.000 1.061 106 V CA -0.023 62.304 62.300 0.045 0.000 0.913 106 V CB 2.075 33.941 31.823 0.072 0.000 1.005 106 V HN 1.130 nan 8.190 nan 0.000 0.428 107 T N 5.097 119.759 114.554 0.179 0.000 2.918 107 T HA 0.676 5.028 4.350 0.004 0.000 0.286 107 T C -0.712 174.031 174.700 0.072 0.000 1.026 107 T CA -0.420 61.743 62.100 0.105 0.000 1.031 107 T CB 1.685 70.603 68.868 0.083 0.000 1.046 107 T HN 0.648 nan 8.240 nan 0.000 0.479 108 V N 3.374 123.300 119.914 0.019 0.000 2.417 108 V HA 0.522 4.645 4.120 0.004 0.000 0.291 108 V C -0.884 175.189 176.094 -0.035 0.000 1.024 108 V CA -0.802 61.432 62.300 -0.110 0.000 0.861 108 V CB 1.222 32.968 31.823 -0.128 0.000 0.985 108 V HN 0.569 nan 8.190 nan 0.000 0.436 109 L N 3.610 124.781 121.223 -0.087 0.000 2.346 109 L HA 0.565 4.908 4.340 0.004 0.000 0.276 109 L C -0.325 176.487 176.870 -0.096 0.000 1.006 109 L CA -0.248 54.575 54.840 -0.029 0.000 0.817 109 L CB 1.777 43.835 42.059 -0.002 0.000 1.272 109 L HN 0.645 nan 8.230 nan 0.000 0.421 110 D N 1.364 121.704 120.400 -0.101 0.000 2.396 110 D HA 0.305 4.947 4.640 0.004 0.000 0.225 110 D C 0.376 176.564 176.300 -0.187 0.000 1.121 110 D CA -0.245 53.676 54.000 -0.133 0.000 0.853 110 D CB 1.148 41.872 40.800 -0.126 0.000 1.043 110 D HN 0.274 nan 8.370 nan 0.000 0.500 111 V N 2.112 121.883 119.914 -0.237 0.000 3.177 111 V HA 0.432 4.555 4.120 0.004 0.000 0.342 111 V C 1.738 177.481 176.094 -0.584 0.000 1.379 111 V CA 0.197 62.294 62.300 -0.339 0.000 1.191 111 V CB 0.269 31.912 31.823 -0.299 0.000 1.167 111 V HN 0.462 nan 8.190 nan 0.000 0.471 112 G N 0.905 109.397 108.800 -0.513 0.000 2.475 112 G HA2 -0.230 3.732 3.960 0.004 0.000 0.220 112 G HA3 -0.230 3.732 3.960 0.004 0.000 0.220 112 G C 1.011 175.381 174.900 -0.883 0.000 1.125 112 G CA 1.204 45.905 45.100 -0.665 0.000 0.755 112 G HN 0.558 nan 8.290 nan 0.000 0.565 113 D N 0.899 120.890 120.400 -0.682 0.000 2.378 113 D HA 0.031 4.673 4.640 0.004 0.000 0.222 113 D C 2.577 178.604 176.300 -0.455 0.000 0.980 113 D CA 0.792 54.423 54.000 -0.615 0.000 0.907 113 D CB -0.088 40.527 40.800 -0.308 0.000 0.899 113 D HN 0.372 nan 8.370 nan 0.000 0.527 114 A N 0.405 122.840 122.820 -0.642 0.000 1.930 114 A HA -0.193 4.129 4.320 0.004 0.000 0.217 114 A C 1.701 178.980 177.584 -0.509 0.000 1.175 114 A CA 0.891 52.561 52.037 -0.611 0.000 0.627 114 A CB -0.706 17.688 19.000 -1.010 0.000 0.815 114 A HN 0.164 nan 8.150 nan 0.000 0.443 115 Y N -0.992 119.034 120.300 -0.457 0.000 2.242 115 Y HA -0.067 4.485 4.550 0.004 0.000 0.291 115 Y C 1.484 177.532 175.900 0.248 0.000 1.137 115 Y CA -0.019 57.990 58.100 -0.153 0.000 1.181 115 Y CB -1.017 37.392 38.460 -0.085 0.000 0.989 115 Y HN 0.308 nan 8.280 nan 0.000 0.527 116 F N 0.614 120.653 119.950 0.149 0.000 2.699 116 F HA 0.007 4.537 4.527 0.004 0.000 0.299 116 F C 1.158 177.038 175.800 0.133 0.000 1.316 116 F CA 0.326 58.417 58.000 0.151 0.000 1.452 116 F CB -1.609 37.462 39.000 0.118 0.000 1.098 116 F HN 0.081 nan 8.300 nan 0.000 0.543 117 S N -1.987 113.915 115.700 0.336 0.000 3.073 117 S HA 0.494 4.967 4.470 0.004 0.000 0.252 117 S C -0.510 174.246 174.600 0.261 0.000 0.953 117 S CA -0.375 57.978 58.200 0.256 0.000 1.105 117 S CB -0.246 63.094 63.200 0.233 0.000 1.070 117 S HN -0.149 nan 8.310 nan 0.000 0.574 118 V N 1.494 121.573 119.914 0.276 0.000 2.817 118 V HA 0.530 4.653 4.120 0.004 0.000 0.303 118 V C -2.972 173.242 176.094 0.200 0.000 1.151 118 V CA -1.800 60.645 62.300 0.243 0.000 0.929 118 V CB 2.276 34.294 31.823 0.324 0.000 1.030 118 V HN 0.096 nan 8.190 nan 0.000 0.427 119 P HA 0.340 nan 4.420 nan 0.000 0.274 119 P C -1.052 176.318 177.300 0.118 0.000 1.231 119 P CA -0.358 62.815 63.100 0.121 0.000 0.790 119 P CB 0.727 32.483 31.700 0.092 0.000 0.951 120 L N 2.363 123.650 121.223 0.106 0.000 2.296 120 L HA 0.373 4.715 4.340 0.004 0.000 0.286 120 L C -0.271 176.653 176.870 0.090 0.000 1.023 120 L CA -0.754 54.140 54.840 0.090 0.000 0.812 120 L CB 0.715 42.817 42.059 0.072 0.000 1.223 120 L HN 0.249 nan 8.230 nan 0.000 0.421 121 D N 3.181 123.634 120.400 0.089 0.000 2.662 121 D HA -0.134 4.508 4.640 0.004 0.000 0.237 121 D C 1.188 177.557 176.300 0.116 0.000 1.154 121 D CA 0.620 54.679 54.000 0.099 0.000 0.861 121 D CB 0.776 41.638 40.800 0.104 0.000 1.146 121 D HN 0.599 nan 8.370 nan 0.000 0.518 122 E N 2.974 123.220 120.200 0.077 0.000 2.086 122 E HA -0.271 4.081 4.350 0.004 0.000 0.205 122 E C 0.699 177.322 176.600 0.040 0.000 1.027 122 E CA 1.730 58.161 56.400 0.052 0.000 0.830 122 E CB -0.159 29.562 29.700 0.035 0.000 0.751 122 E HN 0.680 nan 8.360 nan 0.000 0.456 123 D N -1.502 118.935 120.400 0.060 0.000 2.358 123 D HA -0.045 4.598 4.640 0.004 0.000 0.241 123 D C 0.910 177.236 176.300 0.044 0.000 1.094 123 D CA 0.124 54.144 54.000 0.033 0.000 0.907 123 D CB -0.137 40.701 40.800 0.063 0.000 0.893 123 D HN 0.151 nan 8.370 nan 0.000 0.528 124 F N -0.020 119.887 119.950 -0.073 0.000 2.711 124 F HA 0.259 4.789 4.527 0.004 0.000 0.296 124 F C 1.727 177.430 175.800 -0.162 0.000 1.096 124 F CA -0.182 57.785 58.000 -0.055 0.000 1.280 124 F CB 0.385 39.381 39.000 -0.006 0.000 1.060 124 F HN -0.289 nan 8.300 nan 0.000 0.608 125 R N 1.351 121.820 120.500 -0.051 0.000 2.133 125 R HA -0.228 4.114 4.340 0.004 0.000 0.247 125 R C 2.143 178.326 176.300 -0.195 0.000 1.151 125 R CA 2.094 58.150 56.100 -0.073 0.000 0.971 125 R CB -0.602 29.698 30.300 -0.001 0.000 0.866 125 R HN 0.403 nan 8.270 nan 0.000 0.447 126 K N -0.133 120.062 120.400 -0.341 0.000 2.113 126 K HA -0.206 4.117 4.320 0.004 0.000 0.208 126 K C 1.404 177.792 176.600 -0.353 0.000 1.047 126 K CA 1.776 57.862 56.287 -0.335 0.000 0.928 126 K CB -0.525 31.724 32.500 -0.418 0.000 0.716 126 K HN 0.174 nan 8.250 nan 0.000 0.446 127 Y N 2.541 122.548 120.300 -0.489 0.000 2.497 127 Y HA -0.084 4.468 4.550 0.004 0.000 0.292 127 Y C 2.202 177.925 175.900 -0.295 0.000 1.137 127 Y CA 1.225 58.935 58.100 -0.651 0.000 1.285 127 Y CB -0.724 37.058 38.460 -1.131 0.000 0.991 127 Y HN 0.369 nan 8.280 nan 0.000 0.556 128 T N -2.336 112.205 114.554 -0.023 0.000 3.235 128 T HA 0.534 4.886 4.350 0.004 0.000 0.251 128 T C 0.739 175.712 174.700 0.456 0.000 1.060 128 T CA -0.048 62.228 62.100 0.293 0.000 0.949 128 T CB -0.710 68.320 68.868 0.269 0.000 1.020 128 T HN 0.199 nan 8.240 nan 0.000 0.564 129 A N 1.789 124.772 122.820 0.272 0.000 2.498 129 A HA 0.559 4.882 4.320 0.004 0.000 0.239 129 A C -0.064 177.693 177.584 0.289 0.000 1.068 129 A CA -0.444 51.709 52.037 0.193 0.000 0.766 129 A CB -0.435 18.639 19.000 0.124 0.000 1.003 129 A HN 0.840 nan 8.150 nan 0.000 0.497 130 F N -0.790 119.230 119.950 0.118 0.000 2.662 130 F HA 0.826 5.356 4.527 0.004 0.000 0.312 130 F C -0.457 175.371 175.800 0.047 0.000 1.113 130 F CA -0.788 57.251 58.000 0.066 0.000 0.951 130 F CB 1.326 40.352 39.000 0.043 0.000 1.344 130 F HN 0.381 nan 8.300 nan 0.000 0.462 131 T N 2.378 117.065 114.554 0.221 0.000 2.893 131 T HA 0.582 4.935 4.350 0.004 0.000 0.293 131 T C -0.748 174.029 174.700 0.127 0.000 1.027 131 T CA -0.465 61.675 62.100 0.067 0.000 0.988 131 T CB 1.728 70.594 68.868 -0.004 0.000 1.043 131 T HN 0.609 nan 8.240 nan 0.000 0.461 132 I N 5.228 125.846 120.570 0.080 0.000 2.306 132 I HA 0.283 4.456 4.170 0.004 0.000 0.288 132 I C -1.909 174.201 176.117 -0.010 0.000 1.036 132 I CA -2.322 59.017 61.300 0.066 0.000 1.221 132 I CB 1.408 39.471 38.000 0.106 0.000 1.385 132 I HN 0.314 nan 8.210 nan 0.000 0.472 133 P HA 0.091 nan 4.420 nan 0.000 0.273 133 P C -0.574 176.694 177.300 -0.054 0.000 1.250 133 P CA -0.251 62.819 63.100 -0.051 0.000 0.793 133 P CB 1.058 32.722 31.700 -0.060 0.000 1.011 134 S N 0.086 115.751 115.700 -0.059 0.000 2.536 134 S HA 0.427 4.900 4.470 0.004 0.000 0.298 134 S C 0.184 174.749 174.600 -0.058 0.000 1.083 134 S CA -0.941 57.225 58.200 -0.057 0.000 0.995 134 S CB 0.566 63.732 63.200 -0.056 0.000 1.058 134 S HN 0.195 nan 8.310 nan 0.000 0.488 135 I N 3.260 123.797 120.570 -0.055 0.000 2.741 135 I HA 0.051 4.224 4.170 0.004 0.000 0.288 135 I C 1.272 177.358 176.117 -0.051 0.000 1.192 135 I CA 0.911 62.179 61.300 -0.053 0.000 1.426 135 I CB -1.112 36.859 38.000 -0.048 0.000 1.367 135 I HN 1.112 nan 8.210 nan 0.000 0.563 136 N N 5.159 123.826 118.700 -0.054 0.000 2.725 136 N HA -0.295 4.448 4.740 0.004 0.000 0.249 136 N C 0.233 175.712 175.510 -0.051 0.000 1.103 136 N CA 1.147 54.167 53.050 -0.051 0.000 0.707 136 N CB -1.414 37.048 38.487 -0.042 0.000 1.043 136 N HN 0.818 nan 8.380 nan 0.000 0.553 137 N N -1.255 117.411 118.700 -0.056 0.000 2.696 137 N HA -0.263 4.479 4.740 0.004 0.000 0.249 137 N C 0.289 175.769 175.510 -0.049 0.000 1.090 137 N CA 1.185 54.202 53.050 -0.055 0.000 0.716 137 N CB -0.864 37.590 38.487 -0.055 0.000 1.020 137 N HN 0.705 nan 8.380 nan 0.000 0.548 138 E N -0.660 119.512 120.200 -0.047 0.000 2.347 138 E HA -0.046 4.307 4.350 0.004 0.000 0.196 138 E C 0.779 177.352 176.600 -0.045 0.000 1.008 138 E CA 1.305 57.679 56.400 -0.042 0.000 0.852 138 E CB 0.228 29.904 29.700 -0.039 0.000 0.783 138 E HN 0.634 nan 8.360 nan 0.000 0.505 139 T N -3.288 111.236 114.554 -0.050 0.000 2.906 139 T HA 0.253 4.605 4.350 0.004 0.000 0.295 139 T C -2.142 172.522 174.700 -0.061 0.000 1.075 139 T CA -1.702 60.366 62.100 -0.054 0.000 1.005 139 T CB 1.744 70.579 68.868 -0.055 0.000 1.136 139 T HN -0.280 nan 8.240 nan 0.000 0.498 140 P HA 0.141 nan 4.420 nan 0.000 0.225 140 P C 0.888 178.138 177.300 -0.084 0.000 1.148 140 P CA 1.187 64.243 63.100 -0.075 0.000 0.779 140 P CB -0.689 30.963 31.700 -0.080 0.000 0.780 141 G N 0.649 109.396 108.800 -0.087 0.000 3.019 141 G HA2 -0.157 3.806 3.960 0.004 0.000 0.686 141 G HA3 -0.157 3.806 3.960 0.004 0.000 0.686 141 G C -0.520 174.301 174.900 -0.131 0.000 1.056 141 G CA -0.691 44.354 45.100 -0.091 0.000 0.774 141 G HN 0.208 nan 8.290 nan 0.000 0.583 142 I N 3.096 123.581 120.570 -0.141 0.000 2.452 142 I HA 0.289 4.462 4.170 0.004 0.000 0.287 142 I C 1.016 176.924 176.117 -0.348 0.000 1.079 142 I CA -0.197 60.948 61.300 -0.259 0.000 1.387 142 I CB 0.542 38.411 38.000 -0.219 0.000 1.404 142 I HN 0.275 nan 8.210 nan 0.000 0.522 143 R N 6.354 126.562 120.500 -0.487 0.000 2.393 143 R HA 0.602 4.944 4.340 0.004 0.000 0.310 143 R C -1.314 174.566 176.300 -0.699 0.000 0.968 143 R CA -0.800 55.016 56.100 -0.475 0.000 0.867 143 R CB 1.824 31.944 30.300 -0.300 0.000 1.124 143 R HN 0.466 nan 8.270 nan 0.000 0.450 144 Y N 0.047 119.967 120.300 -0.634 0.000 2.669 144 Y HA 0.314 4.867 4.550 0.004 0.000 0.335 144 Y C 0.171 175.723 175.900 -0.579 0.000 1.116 144 Y CA -0.871 56.837 58.100 -0.654 0.000 1.081 144 Y CB 2.022 39.933 38.460 -0.915 0.000 1.297 144 Y HN 0.473 nan 8.280 nan 0.000 0.484 145 Q N -0.466 119.272 119.800 -0.105 0.000 2.511 145 Q HA 0.527 4.869 4.340 0.004 0.000 0.289 145 Q C -2.189 173.862 176.000 0.085 0.000 1.021 145 Q CA -1.056 54.777 55.803 0.050 0.000 0.785 145 Q CB 2.215 30.971 28.738 0.030 0.000 1.472 145 Q HN 0.653 nan 8.270 nan 0.000 0.411 146 Y N 0.675 121.052 120.300 0.129 0.000 2.335 146 Y HA 0.300 4.852 4.550 0.004 0.000 0.323 146 Y C 0.549 176.465 175.900 0.028 0.000 1.224 146 Y CA 0.212 58.365 58.100 0.088 0.000 1.241 146 Y CB 1.649 40.174 38.460 0.107 0.000 1.235 146 Y HN 0.795 nan 8.280 nan 0.000 0.492 147 N N -0.276 118.533 118.700 0.182 0.000 2.460 147 N HA 0.090 4.832 4.740 0.004 0.000 0.193 147 N C -0.335 175.257 175.510 0.136 0.000 1.080 147 N CA 0.102 53.219 53.050 0.111 0.000 0.869 147 N CB 0.673 39.191 38.487 0.053 0.000 1.201 147 N HN 0.357 nan 8.380 nan 0.000 0.457 148 V N -0.680 119.343 119.914 0.182 0.000 3.463 148 V HA 0.430 4.553 4.120 0.004 0.000 0.302 148 V C 0.207 176.430 176.094 0.214 0.000 1.097 148 V CA -1.113 61.305 62.300 0.198 0.000 1.003 148 V CB 0.698 32.641 31.823 0.201 0.000 1.229 148 V HN -0.029 nan 8.190 nan 0.000 0.444 149 L N 3.131 124.499 121.223 0.242 0.000 2.410 149 L HA 0.364 4.707 4.340 0.004 0.000 0.273 149 L C -2.080 174.892 176.870 0.170 0.000 1.144 149 L CA -1.325 53.617 54.840 0.171 0.000 0.863 149 L CB 1.038 43.179 42.059 0.137 0.000 1.140 149 L HN 0.588 nan 8.230 nan 0.000 0.463 150 P HA 0.125 nan 4.420 nan 0.000 0.282 150 P C -1.188 176.163 177.300 0.084 0.000 1.249 150 P CA -0.652 62.201 63.100 -0.412 0.000 0.806 150 P CB 0.933 31.893 31.700 -1.232 0.000 0.984 151 Q N 0.664 120.695 119.800 0.385 0.000 2.332 151 Q HA 0.369 4.711 4.340 0.004 0.000 0.263 151 Q C 1.219 177.451 176.000 0.388 0.000 0.979 151 Q CA 0.769 56.796 55.803 0.372 0.000 0.885 151 Q CB 0.121 29.033 28.738 0.290 0.000 1.218 151 Q HN 0.879 nan 8.270 nan 0.000 0.405 152 G N 1.710 110.709 108.800 0.332 0.000 2.195 152 G HA2 -0.255 3.708 3.960 0.004 0.000 0.246 152 G HA3 -0.255 3.708 3.960 0.004 0.000 0.246 152 G C -0.637 174.495 174.900 0.386 0.000 0.984 152 G CA -0.104 45.242 45.100 0.410 0.000 0.633 152 G HN 0.659 nan 8.290 nan 0.000 0.525 153 W N 2.153 123.398 121.300 -0.091 0.000 2.315 153 W HA 0.667 5.329 4.660 0.004 0.000 0.316 153 W C 1.226 177.593 176.519 -0.254 0.000 1.211 153 W CA -0.715 56.425 57.345 -0.340 0.000 1.201 153 W CB 1.016 30.062 29.460 -0.690 0.000 1.184 153 W HN 0.047 nan 8.180 nan 0.000 0.544 154 K N 2.801 122.791 120.400 -0.683 0.000 2.113 154 K HA -0.153 4.169 4.320 0.004 0.000 0.208 154 K C 1.868 177.718 176.600 -1.250 0.000 1.047 154 K CA 1.979 57.828 56.287 -0.730 0.000 0.928 154 K CB -0.502 31.759 32.500 -0.397 0.000 0.716 154 K HN 0.786 nan 8.250 nan 0.000 0.446 155 G N -0.286 106.997 108.800 -2.528 0.000 2.421 155 G HA2 -0.166 3.797 3.960 0.004 0.000 0.217 155 G HA3 -0.166 3.797 3.960 0.004 0.000 0.217 155 G C 1.393 175.318 174.900 -1.625 0.000 1.143 155 G CA 0.687 44.235 45.100 -2.586 0.000 0.784 155 G HN 0.280 nan 8.290 nan 0.000 0.541 156 S N 1.812 116.807 115.700 -1.176 0.000 2.359 156 S HA -0.113 4.359 4.470 0.004 0.000 0.222 156 S C 0.425 174.546 174.600 -0.798 0.000 1.038 156 S CA 1.742 59.431 58.200 -0.853 0.000 1.051 156 S CB -1.007 61.479 63.200 -1.190 0.000 0.944 156 S HN 0.424 nan 8.310 nan 0.000 0.433 157 P HA -0.105 nan 4.420 nan 0.000 0.215 157 P C 1.379 178.511 177.300 -0.281 0.000 1.153 157 P CA 1.725 64.665 63.100 -0.266 0.000 0.853 157 P CB -0.148 31.407 31.700 -0.242 0.000 0.788 158 A N 0.652 123.130 122.820 -0.570 0.000 1.841 158 A HA -0.169 4.153 4.320 0.004 0.000 0.216 158 A C 2.447 179.756 177.584 -0.460 0.000 1.199 158 A CA 1.895 53.548 52.037 -0.639 0.000 0.621 158 A CB -1.682 16.494 19.000 -1.373 0.000 0.835 158 A HN 0.124 nan 8.150 nan 0.000 0.445 159 I N -2.119 118.136 120.570 -0.525 0.000 2.423 159 I HA -0.226 3.947 4.170 0.004 0.000 0.254 159 I C 2.133 178.203 176.117 -0.078 0.000 1.151 159 I CA 1.416 62.564 61.300 -0.253 0.000 1.421 159 I CB -0.213 37.675 38.000 -0.188 0.000 1.079 159 I HN 0.419 nan 8.210 nan 0.000 0.431 160 F N 1.015 120.855 119.950 -0.184 0.000 2.765 160 F HA -0.006 4.524 4.527 0.004 0.000 0.302 160 F C 2.231 177.987 175.800 -0.074 0.000 1.111 160 F CA 0.186 58.151 58.000 -0.058 0.000 1.359 160 F CB -0.021 39.042 39.000 0.105 0.000 1.097 160 F HN -0.049 nan 8.300 nan 0.000 0.577 161 Q N 0.485 120.275 119.800 -0.017 0.000 2.029 161 Q HA -0.214 4.128 4.340 0.004 0.000 0.209 161 Q C 2.310 178.225 176.000 -0.142 0.000 0.999 161 Q CA 2.732 58.501 55.803 -0.056 0.000 0.857 161 Q CB -0.697 27.990 28.738 -0.085 0.000 0.926 161 Q HN 0.348 nan 8.270 nan 0.000 0.415 162 S N -0.310 115.284 115.700 -0.177 0.000 2.392 162 S HA -0.268 4.205 4.470 0.004 0.000 0.225 162 S C 1.946 176.367 174.600 -0.299 0.000 1.041 162 S CA 1.597 59.680 58.200 -0.196 0.000 1.100 162 S CB -1.124 61.971 63.200 -0.175 0.000 1.029 162 S HN 0.593 nan 8.310 nan 0.000 0.424 163 S N 0.275 115.690 115.700 -0.476 0.000 2.441 163 S HA -0.163 4.310 4.470 0.004 0.000 0.242 163 S C 1.738 175.965 174.600 -0.623 0.000 1.018 163 S CA 1.517 59.320 58.200 -0.661 0.000 0.988 163 S CB -0.324 62.245 63.200 -1.050 0.000 0.778 163 S HN 0.389 nan 8.310 nan 0.000 0.498 164 M N 0.640 119.976 119.600 -0.440 0.000 2.334 164 M HA 0.089 4.571 4.480 0.004 0.000 0.266 164 M C 1.850 178.071 176.300 -0.132 0.000 1.082 164 M CA 1.491 56.710 55.300 -0.135 0.000 1.141 164 M CB -0.517 32.146 32.600 0.105 0.000 1.380 164 M HN 0.211 nan 8.290 nan 0.000 0.440 165 T N -0.013 114.454 114.554 -0.145 0.000 2.851 165 T HA -0.061 4.292 4.350 0.004 0.000 0.262 165 T C 1.730 176.350 174.700 -0.133 0.000 1.043 165 T CA 0.980 63.020 62.100 -0.100 0.000 1.140 165 T CB -0.265 68.558 68.868 -0.075 0.000 0.872 165 T HN 0.307 nan 8.240 nan 0.000 0.446 166 K N 2.030 122.308 120.400 -0.203 0.000 2.442 166 K HA -0.076 4.246 4.320 0.004 0.000 0.199 166 K C 1.841 178.230 176.600 -0.352 0.000 1.044 166 K CA 0.976 57.124 56.287 -0.231 0.000 0.941 166 K CB -0.310 32.023 32.500 -0.277 0.000 0.759 166 K HN 0.632 nan 8.250 nan 0.000 0.472 167 I N -3.481 116.840 120.570 -0.415 0.000 4.139 167 I HA 0.067 4.240 4.170 0.004 0.000 0.320 167 I C 1.346 177.433 176.117 -0.049 0.000 1.290 167 I CA -0.138 60.824 61.300 -0.564 0.000 1.253 167 I CB 0.060 37.599 38.000 -0.768 0.000 1.122 167 I HN -0.160 nan 8.210 nan 0.000 0.421 168 L N 1.386 122.575 121.223 -0.056 0.000 2.607 168 L HA 0.214 4.556 4.340 0.004 0.000 0.228 168 L C 2.233 179.120 176.870 0.028 0.000 1.123 168 L CA 0.248 55.083 54.840 -0.009 0.000 0.890 168 L CB -0.097 41.960 42.059 -0.002 0.000 1.103 168 L HN 0.322 nan 8.230 nan 0.000 0.468 169 E N 1.802 122.018 120.200 0.028 0.000 2.038 169 E HA -0.202 4.151 4.350 0.004 0.000 0.195 169 E C -0.542 176.106 176.600 0.079 0.000 1.000 169 E CA 1.550 57.980 56.400 0.050 0.000 0.803 169 E CB -0.484 29.246 29.700 0.050 0.000 0.750 169 E HN 0.295 nan 8.360 nan 0.000 0.448 170 P HA -0.168 nan 4.420 nan 0.000 0.214 170 P C 1.421 178.782 177.300 0.102 0.000 1.162 170 P CA 1.181 64.363 63.100 0.136 0.000 0.879 170 P CB -0.331 31.540 31.700 0.285 0.000 0.786 171 F N 0.727 120.593 119.950 -0.141 0.000 2.216 171 F HA -0.120 4.410 4.527 0.004 0.000 0.300 171 F C 2.723 178.505 175.800 -0.031 0.000 1.085 171 F CA 1.275 59.220 58.000 -0.092 0.000 1.326 171 F CB -0.456 38.455 39.000 -0.149 0.000 1.027 171 F HN -0.249 nan 8.300 nan 0.000 0.497 172 R N 0.617 121.206 120.500 0.149 0.000 2.092 172 R HA -0.088 4.255 4.340 0.004 0.000 0.231 172 R C 2.091 178.409 176.300 0.030 0.000 1.119 172 R CA 1.426 57.579 56.100 0.088 0.000 0.970 172 R CB -0.292 30.053 30.300 0.074 0.000 0.864 172 R HN -0.010 nan 8.270 nan 0.000 0.440 173 K N -0.587 119.826 120.400 0.022 0.000 2.211 173 K HA -0.021 4.301 4.320 0.004 0.000 0.201 173 K C 1.903 178.486 176.600 -0.028 0.000 1.052 173 K CA 0.761 57.051 56.287 0.004 0.000 0.973 173 K CB 0.169 32.681 32.500 0.020 0.000 0.766 173 K HN 0.112 nan 8.250 nan 0.000 0.466 174 Q N 1.479 121.247 119.800 -0.054 0.000 2.046 174 Q HA -0.080 4.263 4.340 0.004 0.000 0.200 174 Q C -0.177 175.714 176.000 -0.182 0.000 0.975 174 Q CA 1.671 57.407 55.803 -0.112 0.000 0.836 174 Q CB 0.085 28.736 28.738 -0.144 0.000 0.896 174 Q HN 0.148 nan 8.270 nan 0.000 0.428 175 N N 0.138 118.685 118.700 -0.255 0.000 2.818 175 N HA 0.245 4.987 4.740 0.004 0.000 0.301 175 N C -2.502 172.949 175.510 -0.098 0.000 1.821 175 N CA -1.050 51.855 53.050 -0.240 0.000 0.930 175 N CB 1.456 39.660 38.487 -0.472 0.000 1.263 175 N HN 0.155 nan 8.380 nan 0.000 0.487 176 P HA -0.049 nan 4.420 nan 0.000 0.259 176 P C 0.078 177.376 177.300 -0.004 0.000 1.307 176 P CA 0.695 63.788 63.100 -0.012 0.000 0.768 176 P CB 0.093 31.787 31.700 -0.010 0.000 1.199 177 D N -0.594 119.798 120.400 -0.013 0.000 2.354 177 D HA -0.008 4.635 4.640 0.004 0.000 0.209 177 D C 0.848 177.164 176.300 0.028 0.000 1.015 177 D CA 0.136 54.137 54.000 0.001 0.000 0.867 177 D CB 0.086 40.881 40.800 -0.009 0.000 0.933 177 D HN 0.280 nan 8.370 nan 0.000 0.520 178 I N -1.154 119.444 120.570 0.047 0.000 2.433 178 I HA 0.473 4.645 4.170 0.004 0.000 0.292 178 I C -0.638 175.541 176.117 0.102 0.000 1.001 178 I CA -1.335 60.020 61.300 0.092 0.000 1.119 178 I CB 2.486 40.568 38.000 0.135 0.000 1.289 178 I HN -0.274 nan 8.210 nan 0.000 0.438 179 V N 7.904 127.876 119.914 0.095 0.000 2.498 179 V HA 0.497 4.620 4.120 0.004 0.000 0.279 179 V C -0.163 176.016 176.094 0.142 0.000 1.048 179 V CA -0.229 62.129 62.300 0.096 0.000 0.967 179 V CB 1.153 33.009 31.823 0.055 0.000 0.988 179 V HN 0.703 nan 8.190 nan 0.000 0.473 180 I N 8.063 128.726 120.570 0.155 0.000 2.382 180 I HA 0.385 4.558 4.170 0.004 0.000 0.286 180 I C -1.214 175.042 176.117 0.232 0.000 1.002 180 I CA -0.637 60.773 61.300 0.183 0.000 1.135 180 I CB 1.522 39.604 38.000 0.136 0.000 1.288 180 I HN 0.748 nan 8.210 nan 0.000 0.448 181 Y N 6.773 127.174 120.300 0.169 0.000 2.409 181 Y HA 0.443 4.996 4.550 0.004 0.000 0.343 181 Y C -0.553 175.525 175.900 0.297 0.000 0.973 181 Y CA -0.534 57.693 58.100 0.212 0.000 1.064 181 Y CB 1.592 40.181 38.460 0.215 0.000 1.207 181 Y HN 0.560 nan 8.280 nan 0.000 0.452 182 Q N 5.153 124.753 119.800 -0.334 0.000 2.274 182 Q HA 0.364 4.706 4.340 0.004 0.000 0.260 182 Q C -2.280 173.580 176.000 -0.232 0.000 0.974 182 Q CA -0.958 54.769 55.803 -0.127 0.000 0.876 182 Q CB 1.734 30.422 28.738 -0.083 0.000 1.297 182 Q HN 0.826 nan 8.270 nan 0.000 0.446 183 Y N 6.613 126.971 120.300 0.098 0.000 2.359 183 Y HA 0.258 4.810 4.550 0.004 0.000 0.336 183 Y C -0.156 175.897 175.900 0.255 0.000 1.098 183 Y CA -0.397 57.837 58.100 0.224 0.000 1.272 183 Y CB 0.459 39.262 38.460 0.572 0.000 1.112 183 Y HN 0.961 nan 8.280 nan 0.000 0.481 184 M N 0.959 120.454 119.600 -0.175 0.000 7.319 184 M HA -0.377 4.106 4.480 0.004 0.000 0.293 184 M C 0.141 176.547 176.300 0.176 0.000 0.480 184 M CA 2.184 57.458 55.300 -0.044 0.000 1.311 184 M CB -1.327 31.273 32.600 0.001 0.000 0.421 184 M HN 0.592 nan 8.290 nan 0.000 0.551 185 D N 1.254 121.800 120.400 0.244 0.000 2.340 185 D HA 0.172 4.814 4.640 0.004 0.000 0.220 185 D C -0.035 176.295 176.300 0.050 0.000 1.039 185 D CA 0.609 54.688 54.000 0.132 0.000 0.866 185 D CB 0.045 40.917 40.800 0.121 0.000 0.913 185 D HN 0.329 nan 8.370 nan 0.000 0.523 186 D N 0.298 120.801 120.400 0.171 0.000 2.272 186 D HA 0.350 4.993 4.640 0.004 0.000 0.247 186 D C -0.492 175.807 176.300 -0.002 0.000 0.990 186 D CA -0.584 53.443 54.000 0.044 0.000 0.931 186 D CB 2.418 43.258 40.800 0.065 0.000 1.195 186 D HN -0.145 nan 8.370 nan 0.000 0.477 187 L N 1.809 122.936 121.223 -0.161 0.000 2.372 187 L HA 0.281 4.624 4.340 0.004 0.000 0.274 187 L C -1.486 175.296 176.870 -0.147 0.000 0.988 187 L CA -0.651 54.156 54.840 -0.055 0.000 0.833 187 L CB 0.988 43.023 42.059 -0.041 0.000 1.236 187 L HN 0.253 nan 8.230 nan 0.000 0.410 188 Y N 4.214 124.664 120.300 0.251 0.000 2.434 188 Y HA 0.468 5.021 4.550 0.004 0.000 0.341 188 Y C 0.076 176.086 175.900 0.183 0.000 0.965 188 Y CA -0.756 57.481 58.100 0.228 0.000 1.205 188 Y CB 1.252 39.876 38.460 0.274 0.000 1.121 188 Y HN 0.194 nan 8.280 nan 0.000 0.507 189 V N 4.143 124.190 119.914 0.222 0.000 2.318 189 V HA 0.595 4.718 4.120 0.004 0.000 0.271 189 V C 0.554 176.778 176.094 0.217 0.000 1.030 189 V CA -0.573 61.837 62.300 0.183 0.000 0.844 189 V CB 0.692 32.578 31.823 0.105 0.000 1.015 189 V HN 0.906 nan 8.190 nan 0.000 0.460 190 G N 3.374 112.287 108.800 0.188 0.000 2.454 190 G HA2 0.835 4.797 3.960 0.004 0.000 0.329 190 G HA3 0.835 4.797 3.960 0.004 0.000 0.329 190 G C -0.435 174.556 174.900 0.152 0.000 1.177 190 G CA 0.073 45.265 45.100 0.154 0.000 0.951 190 G HN 0.955 nan 8.290 nan 0.000 0.485 191 S N -1.041 114.731 115.700 0.120 0.000 2.669 191 S HA 0.457 4.930 4.470 0.004 0.000 0.266 191 S C -0.967 173.651 174.600 0.029 0.000 1.149 191 S CA -0.627 57.636 58.200 0.105 0.000 0.842 191 S CB 1.689 65.020 63.200 0.218 0.000 1.160 191 S HN 0.386 nan 8.310 nan 0.000 0.487 192 D N -0.223 120.192 120.400 0.026 0.000 2.520 192 D HA 0.276 4.919 4.640 0.004 0.000 0.223 192 D C 0.166 176.465 176.300 -0.002 0.000 1.186 192 D CA -0.044 53.947 54.000 -0.014 0.000 0.821 192 D CB 0.223 41.010 40.800 -0.021 0.000 1.072 192 D HN 0.215 nan 8.370 nan 0.000 0.518 193 L N 1.603 122.853 121.223 0.044 0.000 2.473 193 L HA 0.001 4.344 4.340 0.004 0.000 0.280 193 L C 1.036 177.931 176.870 0.041 0.000 1.266 193 L CA 0.301 55.173 54.840 0.053 0.000 0.824 193 L CB -0.067 42.050 42.059 0.096 0.000 1.091 193 L HN -0.107 nan 8.230 nan 0.000 0.534 194 E N 0.272 120.496 120.200 0.039 0.000 2.437 194 E HA -0.033 4.320 4.350 0.004 0.000 0.263 194 E C 0.860 177.498 176.600 0.063 0.000 1.030 194 E CA 0.145 56.561 56.400 0.027 0.000 0.934 194 E CB 0.381 30.096 29.700 0.024 0.000 0.943 194 E HN 0.347 nan 8.360 nan 0.000 0.444 195 I N 3.218 123.808 120.570 0.034 0.000 2.567 195 I HA -0.100 4.073 4.170 0.004 0.000 0.257 195 I C 1.682 177.861 176.117 0.104 0.000 1.184 195 I CA 1.560 62.898 61.300 0.064 0.000 1.451 195 I CB -1.589 36.424 38.000 0.022 0.000 1.089 195 I HN 0.679 nan 8.210 nan 0.000 0.441 196 G N -0.335 108.507 108.800 0.069 0.000 2.459 196 G HA2 -0.175 3.787 3.960 0.004 0.000 0.213 196 G HA3 -0.175 3.787 3.960 0.004 0.000 0.213 196 G C 1.501 176.440 174.900 0.065 0.000 1.155 196 G CA -0.025 45.110 45.100 0.058 0.000 0.811 196 G HN 0.391 nan 8.290 nan 0.000 0.534 197 Q N -0.698 119.145 119.800 0.071 0.000 2.482 197 Q HA 0.012 4.355 4.340 0.004 0.000 0.209 197 Q C 1.762 177.818 176.000 0.093 0.000 0.961 197 Q CA 0.504 56.345 55.803 0.064 0.000 0.945 197 Q CB 0.043 28.811 28.738 0.050 0.000 1.012 197 Q HN 0.746 nan 8.270 nan 0.000 0.515 198 H N -0.461 118.622 119.070 0.022 0.000 2.334 198 H HA 0.168 4.726 4.556 0.004 0.000 0.315 198 H C 1.573 176.915 175.328 0.024 0.000 1.056 198 H CA 0.855 56.920 56.048 0.028 0.000 1.418 198 H CB 0.248 30.023 29.762 0.022 0.000 1.464 198 H HN -0.007 nan 8.280 nan 0.000 0.587 199 R N -0.200 120.340 120.500 0.065 0.000 2.276 199 R HA -0.121 4.221 4.340 0.004 0.000 0.243 199 R C 1.676 177.954 176.300 -0.035 0.000 1.161 199 R CA 1.729 57.813 56.100 -0.027 0.000 1.007 199 R CB -0.198 30.114 30.300 0.022 0.000 0.867 199 R HN 0.396 nan 8.270 nan 0.000 0.472 200 T N 0.216 114.766 114.554 -0.006 0.000 2.781 200 T HA -0.010 4.343 4.350 0.004 0.000 0.252 200 T C 1.602 176.325 174.700 0.040 0.000 1.039 200 T CA 0.441 62.556 62.100 0.025 0.000 1.147 200 T CB 0.053 68.942 68.868 0.035 0.000 0.865 200 T HN -0.012 nan 8.240 nan 0.000 0.423 201 K N 1.198 121.615 120.400 0.029 0.000 2.281 201 K HA 0.009 4.331 4.320 0.004 0.000 0.203 201 K C 2.040 178.737 176.600 0.162 0.000 1.046 201 K CA 0.617 56.975 56.287 0.118 0.000 0.938 201 K CB -0.439 32.103 32.500 0.070 0.000 0.737 201 K HN 0.318 nan 8.250 nan 0.000 0.458 202 I N 0.348 120.899 120.570 -0.032 0.000 2.233 202 I HA -0.197 3.975 4.170 0.004 0.000 0.243 202 I C 2.160 178.304 176.117 0.045 0.000 1.093 202 I CA 1.092 62.359 61.300 -0.056 0.000 1.380 202 I CB -0.736 37.157 38.000 -0.179 0.000 1.067 202 I HN 0.130 nan 8.210 nan 0.000 0.413 203 E N 1.217 121.464 120.200 0.079 0.000 2.268 203 E HA -0.187 4.165 4.350 0.004 0.000 0.195 203 E C 1.961 178.616 176.600 0.092 0.000 0.995 203 E CA 1.014 57.479 56.400 0.108 0.000 0.836 203 E CB -0.046 29.720 29.700 0.109 0.000 0.763 203 E HN 0.373 nan 8.360 nan 0.000 0.491 204 E N -0.699 119.586 120.200 0.142 0.000 2.274 204 E HA -0.120 4.233 4.350 0.004 0.000 0.194 204 E C 1.557 178.273 176.600 0.194 0.000 0.996 204 E CA 0.372 56.910 56.400 0.229 0.000 0.840 204 E CB 0.082 29.989 29.700 0.345 0.000 0.772 204 E HN 0.225 nan 8.360 nan 0.000 0.491 205 L N 0.721 121.916 121.223 -0.045 0.000 2.130 205 L HA -0.009 4.334 4.340 0.004 0.000 0.200 205 L C 1.959 178.727 176.870 -0.170 0.000 1.075 205 L CA 1.399 55.959 54.840 -0.467 0.000 0.768 205 L CB -0.115 41.588 42.059 -0.594 0.000 0.933 205 L HN -0.161 nan 8.230 nan 0.000 0.451 206 R N -0.698 119.764 120.500 -0.064 0.000 2.276 206 R HA -0.187 4.155 4.340 0.004 0.000 0.243 206 R C 1.961 178.245 176.300 -0.027 0.000 1.161 206 R CA 1.136 57.215 56.100 -0.035 0.000 1.007 206 R CB -0.170 30.126 30.300 -0.007 0.000 0.867 206 R HN 0.507 nan 8.270 nan 0.000 0.472 207 Q N -1.059 118.737 119.800 -0.006 0.000 2.226 207 Q HA -0.055 4.287 4.340 0.004 0.000 0.199 207 Q C 1.847 177.838 176.000 -0.015 0.000 0.945 207 Q CA 0.998 56.795 55.803 -0.010 0.000 0.861 207 Q CB -0.240 28.502 28.738 0.007 0.000 0.953 207 Q HN 0.412 nan 8.270 nan 0.000 0.490 208 H N 0.611 119.641 119.070 -0.065 0.000 2.545 208 H HA 0.077 4.635 4.556 0.004 0.000 0.282 208 H C 1.665 176.983 175.328 -0.016 0.000 1.020 208 H CA 0.671 56.684 56.048 -0.059 0.000 1.243 208 H CB 0.309 30.067 29.762 -0.006 0.000 1.377 208 H HN 0.131 nan 8.280 nan 0.000 0.581 209 L N -0.751 120.550 121.223 0.130 0.000 2.253 209 L HA -0.017 4.325 4.340 0.004 0.000 0.205 209 L C 2.445 179.388 176.870 0.122 0.000 1.078 209 L CA 0.232 55.165 54.840 0.155 0.000 0.805 209 L CB -0.152 41.928 42.059 0.035 0.000 0.963 209 L HN 0.155 nan 8.230 nan 0.000 0.459 210 L N 0.314 121.554 121.223 0.028 0.000 2.362 210 L HA -0.109 4.233 4.340 0.004 0.000 0.219 210 L C 2.479 179.334 176.870 -0.025 0.000 1.134 210 L CA 0.607 55.448 54.840 0.001 0.000 0.807 210 L CB -0.205 41.835 42.059 -0.032 0.000 0.927 210 L HN 0.226 nan 8.230 nan 0.000 0.447 211 R N -0.566 119.876 120.500 -0.097 0.000 2.346 211 R HA -0.099 4.243 4.340 0.004 0.000 0.199 211 R C -0.452 175.629 176.300 -0.365 0.000 1.015 211 R CA 0.291 56.195 56.100 -0.327 0.000 1.058 211 R CB 0.229 30.164 30.300 -0.608 0.000 0.921 211 R HN 0.187 nan 8.270 nan 0.000 0.475 226 P HA 0.257 nan 4.420 nan 0.000 0.277 226 P C -0.414 176.685 177.300 -0.336 0.000 1.276 226 P CA -0.209 62.626 63.100 -0.443 0.000 0.788 226 P CB 0.764 32.291 31.700 -0.288 0.000 1.114 234 L N 1.414 122.385 121.223 -0.421 0.000 2.269 234 L HA 0.193 4.535 4.340 0.004 0.000 0.200 234 L C -0.263 176.451 176.870 -0.261 0.000 1.069 234 L CA 0.025 54.757 54.840 -0.181 0.000 0.804 234 L CB 0.019 42.150 42.059 0.121 0.000 0.987 234 L HN 0.704 nan 8.230 nan 0.000 0.468 235 H N -2.217 116.769 119.070 -0.140 0.000 2.882 235 H HA -0.073 4.485 4.556 0.004 0.000 0.340 235 H C -2.101 172.866 175.328 -0.601 0.000 1.195 235 H CA -0.031 55.866 56.048 -0.253 0.000 1.152 235 H CB -1.523 28.176 29.762 -0.105 0.000 1.590 235 H HN 0.233 nan 8.280 nan 0.000 0.421 236 P HA -0.070 nan 4.420 nan 0.000 0.239 236 P C 1.482 178.241 177.300 -0.901 0.000 1.184 236 P CA 0.764 62.748 63.100 -1.860 0.000 0.760 236 P CB 0.408 31.272 31.700 -1.394 0.000 0.884 237 D N 0.190 120.302 120.400 -0.480 0.000 2.097 237 D HA -0.124 4.518 4.640 0.004 0.000 0.197 237 D C 1.391 177.618 176.300 -0.122 0.000 0.984 237 D CA 1.280 55.139 54.000 -0.234 0.000 0.826 237 D CB 0.271 40.978 40.800 -0.155 0.000 0.973 237 D HN -0.005 nan 8.370 nan 0.000 0.460 238 K N -0.170 120.190 120.400 -0.067 0.000 2.296 238 K HA -0.038 4.284 4.320 0.004 0.000 0.200 238 K C 0.207 176.956 176.600 0.248 0.000 1.048 238 K CA -0.130 56.211 56.287 0.090 0.000 0.966 238 K CB -0.321 32.259 32.500 0.133 0.000 0.754 238 K HN 0.160 nan 8.250 nan 0.000 0.466 239 W N 3.401 124.726 121.300 0.042 0.000 2.676 239 W HA -0.044 4.619 4.660 0.005 0.000 0.359 239 W C 0.459 177.007 176.519 0.048 0.000 1.291 239 W CA -0.066 57.309 57.345 0.051 0.000 1.279 239 W CB -1.728 27.743 29.460 0.019 0.000 1.336 239 W HN 0.007 nan 8.180 nan 0.000 0.584 240 T N -0.863 113.845 114.554 0.257 0.000 2.945 240 T HA 0.646 4.999 4.350 0.004 0.000 0.286 240 T C -0.501 174.276 174.700 0.128 0.000 1.025 240 T CA -1.059 61.139 62.100 0.164 0.000 1.039 240 T CB 2.190 71.133 68.868 0.125 0.000 1.068 240 T HN -0.022 nan 8.240 nan 0.000 0.497 241 V N 3.382 123.363 119.914 0.112 0.000 2.320 241 V HA 0.207 4.329 4.120 0.004 0.000 0.265 241 V C 0.334 176.477 176.094 0.082 0.000 1.048 241 V CA -0.764 61.594 62.300 0.097 0.000 0.865 241 V CB 0.592 32.488 31.823 0.121 0.000 1.043 241 V HN 0.821 nan 8.190 nan 0.000 0.474 242 Q N 5.964 125.795 119.800 0.052 0.000 2.256 242 Q HA 0.136 4.479 4.340 0.004 0.000 0.281 242 Q C -2.088 173.975 176.000 0.104 0.000 1.162 242 Q CA -0.986 54.857 55.803 0.065 0.000 0.943 242 Q CB 0.311 29.072 28.738 0.038 0.000 1.195 242 Q HN 0.501 nan 8.270 nan 0.000 0.403 243 P HA 0.122 nan 4.420 nan 0.000 0.274 243 P C 0.028 177.394 177.300 0.110 0.000 1.260 243 P CA -0.510 62.646 63.100 0.094 0.000 0.793 243 P CB 0.656 32.387 31.700 0.051 0.000 1.048 244 I N 0.420 121.041 120.570 0.086 0.000 2.519 244 I HA 0.175 4.347 4.170 0.004 0.000 0.287 244 I C 0.284 176.433 176.117 0.052 0.000 1.047 244 I CA -0.218 61.142 61.300 0.100 0.000 1.381 244 I CB 0.635 38.673 38.000 0.064 0.000 1.417 244 I HN 0.107 nan 8.210 nan 0.000 0.540 245 V N 5.105 125.065 119.914 0.077 0.000 2.823 245 V HA 0.660 4.782 4.120 0.004 0.000 0.312 245 V C -0.575 175.563 176.094 0.073 0.000 1.072 245 V CA -0.923 61.412 62.300 0.058 0.000 0.937 245 V CB 2.213 34.073 31.823 0.061 0.000 1.013 245 V HN 0.477 nan 8.190 nan 0.000 0.430 246 L N 2.746 124.011 121.223 0.071 0.000 2.334 246 L HA 0.634 4.976 4.340 0.004 0.000 0.276 246 L C -2.384 174.570 176.870 0.139 0.000 1.014 246 L CA -1.765 53.142 54.840 0.112 0.000 0.815 246 L CB 2.064 44.181 42.059 0.098 0.000 1.268 246 L HN 0.481 nan 8.230 nan 0.000 0.428 247 P HA 0.067 nan 4.420 nan 0.000 0.267 247 P C -0.919 176.473 177.300 0.154 0.000 1.205 247 P CA -0.120 63.034 63.100 0.090 0.000 0.765 247 P CB 0.532 32.229 31.700 -0.005 0.000 0.828 248 E N 2.912 123.146 120.200 0.056 0.000 2.055 248 E HA 0.210 4.563 4.350 0.004 0.000 0.274 248 E C -0.670 175.887 176.600 -0.072 0.000 0.949 248 E CA -0.430 56.034 56.400 0.107 0.000 0.775 248 E CB 0.272 30.017 29.700 0.075 0.000 1.097 248 E HN 0.193 nan 8.360 nan 0.000 0.404 249 K N 3.051 123.318 120.400 -0.222 0.000 2.203 249 K HA 0.183 4.506 4.320 0.004 0.000 0.251 249 K C 0.063 176.514 176.600 -0.248 0.000 0.944 249 K CA -0.761 55.214 56.287 -0.520 0.000 0.829 249 K CB 1.619 33.310 32.500 -1.347 0.000 1.125 249 K HN 0.408 nan 8.250 nan 0.000 0.430 250 D N 0.529 120.812 120.400 -0.194 0.000 2.077 250 D HA -0.064 4.579 4.640 0.004 0.000 0.197 250 D C -0.131 176.150 176.300 -0.030 0.000 0.983 250 D CA 1.499 55.462 54.000 -0.063 0.000 0.841 250 D CB 0.373 41.134 40.800 -0.064 0.000 0.992 250 D HN 0.325 nan 8.370 nan 0.000 0.450 251 S N -1.574 114.058 115.700 -0.114 0.000 2.621 251 S HA 0.527 5.000 4.470 0.004 0.000 0.302 251 S C -1.297 173.205 174.600 -0.163 0.000 1.093 251 S CA -0.657 57.531 58.200 -0.020 0.000 1.017 251 S CB 1.195 64.390 63.200 -0.008 0.000 1.077 251 S HN 0.217 nan 8.310 nan 0.000 0.517 252 W N 1.664 122.962 121.300 -0.003 0.000 2.475 252 W HA 0.421 5.083 4.660 0.004 0.000 0.320 252 W C 0.528 177.046 176.519 -0.001 0.000 1.022 252 W CA -0.614 56.730 57.345 -0.002 0.000 1.240 252 W CB 1.059 30.517 29.460 -0.002 0.000 1.328 252 W HN 0.695 nan 8.180 nan 0.000 0.439 253 T N -1.636 113.015 114.554 0.160 0.000 2.881 253 T HA 0.277 4.630 4.350 0.004 0.000 0.278 253 T C 0.959 175.737 174.700 0.131 0.000 0.982 253 T CA -0.693 61.471 62.100 0.107 0.000 0.989 253 T CB 1.248 70.142 68.868 0.042 0.000 1.058 253 T HN 0.175 nan 8.240 nan 0.000 0.529 254 V N 1.594 121.559 119.914 0.086 0.000 2.332 254 V HA -0.220 3.902 4.120 0.004 0.000 0.248 254 V C 2.843 178.986 176.094 0.082 0.000 1.055 254 V CA 2.372 64.718 62.300 0.076 0.000 1.038 254 V CB -1.316 30.537 31.823 0.049 0.000 0.651 254 V HN 1.021 nan 8.190 nan 0.000 0.450 255 N N -0.057 118.683 118.700 0.066 0.000 2.043 255 N HA -0.244 4.499 4.740 0.004 0.000 0.193 255 N C 1.600 177.164 175.510 0.089 0.000 1.037 255 N CA 1.768 54.853 53.050 0.058 0.000 0.851 255 N CB -0.100 38.405 38.487 0.030 0.000 1.027 255 N HN 0.462 nan 8.380 nan 0.000 0.422 256 D N 1.003 121.469 120.400 0.109 0.000 2.106 256 D HA -0.171 4.472 4.640 0.004 0.000 0.191 256 D C 2.054 178.539 176.300 0.309 0.000 0.997 256 D CA 1.045 55.147 54.000 0.170 0.000 0.834 256 D CB -0.424 40.461 40.800 0.142 0.000 0.956 256 D HN 0.446 nan 8.370 nan 0.000 0.448 257 I N 0.822 121.575 120.570 0.305 0.000 2.226 257 I HA -0.292 3.881 4.170 0.004 0.000 0.245 257 I C 2.475 178.669 176.117 0.130 0.000 1.100 257 I CA 1.110 62.533 61.300 0.205 0.000 1.374 257 I CB -0.349 37.721 38.000 0.116 0.000 1.057 257 I HN 0.024 nan 8.210 nan 0.000 0.413 258 Q N 0.668 120.535 119.800 0.112 0.000 2.084 258 Q HA -0.181 4.161 4.340 0.004 0.000 0.202 258 Q C 2.235 178.301 176.000 0.110 0.000 0.978 258 Q CA 1.110 56.966 55.803 0.089 0.000 0.844 258 Q CB -0.129 28.651 28.738 0.071 0.000 0.898 258 Q HN 0.411 nan 8.270 nan 0.000 0.426 259 K N 0.619 121.094 120.400 0.124 0.000 2.097 259 K HA -0.126 4.196 4.320 0.004 0.000 0.205 259 K C 2.113 178.819 176.600 0.177 0.000 1.050 259 K CA 0.604 56.975 56.287 0.141 0.000 0.938 259 K CB -0.366 32.200 32.500 0.110 0.000 0.718 259 K HN 0.130 nan 8.250 nan 0.000 0.442 260 L N 1.284 122.617 121.223 0.182 0.000 1.970 260 L HA -0.174 4.168 4.340 0.004 0.000 0.212 260 L C 2.245 179.172 176.870 0.095 0.000 1.071 260 L CA 1.531 56.470 54.840 0.165 0.000 0.751 260 L CB -0.768 41.395 42.059 0.174 0.000 0.889 260 L HN -0.145 nan 8.230 nan 0.000 0.432 261 V N 0.223 120.177 119.914 0.068 0.000 2.287 261 V HA -0.273 3.849 4.120 0.004 0.000 0.248 261 V C 2.614 178.740 176.094 0.053 0.000 1.053 261 V CA 1.916 64.237 62.300 0.035 0.000 1.027 261 V CB -1.676 30.162 31.823 0.026 0.000 0.646 261 V HN 0.673 nan 8.190 nan 0.000 0.447 262 G N -0.591 108.278 108.800 0.114 0.000 2.459 262 G HA2 -0.355 3.607 3.960 0.004 0.000 0.217 262 G HA3 -0.355 3.607 3.960 0.004 0.000 0.217 262 G C 1.637 176.610 174.900 0.121 0.000 1.183 262 G CA 1.282 46.487 45.100 0.175 0.000 0.776 262 G HN 0.497 nan 8.290 nan 0.000 0.552 263 K N -0.073 120.432 120.400 0.176 0.000 2.009 263 K HA 0.000 4.323 4.320 0.004 0.000 0.210 263 K C 2.616 179.162 176.600 -0.089 0.000 1.049 263 K CA 1.137 57.388 56.287 -0.061 0.000 0.929 263 K CB -0.355 32.258 32.500 0.189 0.000 0.714 263 K HN 0.322 nan 8.250 nan 0.000 0.440 264 L N 0.993 122.198 121.223 -0.031 0.000 2.013 264 L HA -0.280 4.062 4.340 0.004 0.000 0.212 264 L C 2.428 179.213 176.870 -0.143 0.000 1.073 264 L CA 1.810 56.599 54.840 -0.083 0.000 0.753 264 L CB -0.700 41.320 42.059 -0.065 0.000 0.890 264 L HN 0.397 nan 8.230 nan 0.000 0.432 265 N N -0.516 118.118 118.700 -0.110 0.000 2.094 265 N HA -0.289 4.453 4.740 0.004 0.000 0.191 265 N C 1.645 177.035 175.510 -0.200 0.000 1.023 265 N CA 1.688 54.666 53.050 -0.120 0.000 0.857 265 N CB -0.325 38.130 38.487 -0.054 0.000 1.013 265 N HN 0.434 nan 8.380 nan 0.000 0.426 266 W N 0.968 121.945 121.300 -0.537 0.000 2.358 266 W HA 0.023 4.686 4.660 0.005 0.000 0.303 266 W C 2.020 178.177 176.519 -0.604 0.000 1.208 266 W CA 1.911 58.798 57.345 -0.765 0.000 1.274 266 W CB -0.733 27.761 29.460 -1.609 0.000 1.138 266 W HN 0.107 nan 8.180 nan 0.000 0.515 267 A N 0.295 122.580 122.820 -0.892 0.000 2.119 267 A HA -0.071 4.251 4.320 0.004 0.000 0.216 267 A C 2.069 179.336 177.584 -0.529 0.000 1.152 267 A CA 1.675 53.112 52.037 -1.001 0.000 0.708 267 A CB -1.334 17.283 19.000 -0.638 0.000 0.805 267 A HN 0.419 nan 8.150 nan 0.000 0.460 268 S N -0.309 115.167 115.700 -0.374 0.000 2.474 268 S HA -0.199 4.273 4.470 0.004 0.000 0.235 268 S C 1.684 176.137 174.600 -0.246 0.000 0.997 268 S CA 1.154 59.217 58.200 -0.228 0.000 0.949 268 S CB -0.465 62.636 63.200 -0.164 0.000 0.766 268 S HN 0.695 nan 8.310 nan 0.000 0.517 269 Q N 0.385 119.961 119.800 -0.373 0.000 2.167 269 Q HA 0.067 4.409 4.340 0.004 0.000 0.202 269 Q C 1.929 177.757 176.000 -0.287 0.000 0.970 269 Q CA 1.560 57.176 55.803 -0.311 0.000 0.855 269 Q CB -0.264 28.193 28.738 -0.468 0.000 0.911 269 Q HN 0.670 nan 8.270 nan 0.000 0.438 270 I N -1.526 118.788 120.570 -0.427 0.000 2.681 270 I HA -0.083 4.089 4.170 0.004 0.000 0.247 270 I C 0.126 175.971 176.117 -0.453 0.000 1.091 270 I CA 0.297 61.327 61.300 -0.450 0.000 1.442 270 I CB 0.247 37.872 38.000 -0.625 0.000 1.219 270 I HN 0.015 nan 8.210 nan 0.000 0.451 271 Y N 1.866 121.998 120.300 -0.279 0.000 2.676 271 Y HA 0.267 4.819 4.550 0.004 0.000 0.338 271 Y C -1.862 173.921 175.900 -0.195 0.000 1.057 271 Y CA -2.159 55.808 58.100 -0.221 0.000 1.314 271 Y CB -0.022 38.303 38.460 -0.225 0.000 1.164 271 Y HN 0.010 nan 8.280 nan 0.000 0.509 272 P HA -0.106 nan 4.420 nan 0.000 0.231 272 P C 1.485 178.757 177.300 -0.047 0.000 1.158 272 P CA 1.100 64.161 63.100 -0.064 0.000 0.763 272 P CB 0.377 32.036 31.700 -0.068 0.000 0.805 273 G N -0.844 107.938 108.800 -0.030 0.000 2.813 273 G HA2 -0.013 3.949 3.960 0.004 0.000 0.209 273 G HA3 -0.013 3.949 3.960 0.004 0.000 0.209 273 G C 0.553 175.419 174.900 -0.056 0.000 1.150 273 G CA -0.187 44.889 45.100 -0.039 0.000 0.785 273 G HN 0.242 nan 8.290 nan 0.000 0.535 274 I N 1.340 121.871 120.570 -0.064 0.000 2.598 274 I HA 0.130 4.302 4.170 0.004 0.000 0.284 274 I C 0.127 176.196 176.117 -0.079 0.000 1.140 274 I CA 0.481 61.728 61.300 -0.088 0.000 1.420 274 I CB 0.768 38.701 38.000 -0.111 0.000 1.387 274 I HN -0.014 nan 8.210 nan 0.000 0.553 275 K N 5.242 125.596 120.400 -0.077 0.000 2.340 275 K HA 0.551 4.874 4.320 0.004 0.000 0.244 275 K C 0.167 176.724 176.600 -0.072 0.000 0.973 275 K CA -0.648 55.599 56.287 -0.067 0.000 0.828 275 K CB 2.739 35.203 32.500 -0.060 0.000 1.226 275 K HN 0.484 nan 8.250 nan 0.000 0.437 276 V N -1.959 117.918 119.914 -0.063 0.000 3.400 276 V HA 0.094 4.216 4.120 0.004 0.000 0.281 276 V C 1.321 177.383 176.094 -0.053 0.000 1.617 276 V CA -0.230 62.033 62.300 -0.063 0.000 1.044 276 V CB 0.013 31.804 31.823 -0.053 0.000 0.858 276 V HN 0.666 nan 8.190 nan 0.000 0.425 277 R N 0.813 121.284 120.500 -0.047 0.000 2.162 277 R HA -0.301 4.041 4.340 0.004 0.000 0.245 277 R C 2.256 178.530 176.300 -0.042 0.000 1.129 277 R CA 2.809 58.885 56.100 -0.039 0.000 0.940 277 R CB -0.699 29.579 30.300 -0.037 0.000 0.875 277 R HN 0.522 nan 8.270 nan 0.000 0.437 278 Q N 0.502 120.271 119.800 -0.052 0.000 2.170 278 Q HA -0.025 4.317 4.340 0.004 0.000 0.203 278 Q C 1.974 177.934 176.000 -0.067 0.000 0.976 278 Q CA 1.372 57.141 55.803 -0.057 0.000 0.858 278 Q CB -0.020 28.678 28.738 -0.066 0.000 0.907 278 Q HN 0.381 nan 8.270 nan 0.000 0.433 279 L N -1.478 119.699 121.223 -0.076 0.000 2.109 279 L HA -0.158 4.185 4.340 0.004 0.000 0.207 279 L C 2.253 179.092 176.870 -0.053 0.000 1.086 279 L CA 0.571 55.360 54.840 -0.085 0.000 0.760 279 L CB -0.298 41.700 42.059 -0.101 0.000 0.910 279 L HN 0.272 nan 8.230 nan 0.000 0.437 280 C N -0.027 119.250 119.300 -0.039 0.000 2.419 280 C HA -0.121 4.342 4.460 0.004 0.000 0.283 280 C C 2.703 177.682 174.990 -0.019 0.000 1.373 280 C CA 0.622 59.627 59.018 -0.022 0.000 1.781 280 C CB -0.756 26.973 27.740 -0.018 0.000 1.886 280 C HN 0.407 nan 8.230 nan 0.000 0.520 281 K N 0.554 120.938 120.400 -0.027 0.000 2.148 281 K HA -0.046 4.276 4.320 0.004 0.000 0.204 281 K C 1.682 178.271 176.600 -0.019 0.000 1.050 281 K CA 1.062 57.335 56.287 -0.022 0.000 0.942 281 K CB -0.188 32.296 32.500 -0.027 0.000 0.724 281 K HN 0.508 nan 8.250 nan 0.000 0.446 282 L N 0.754 121.963 121.223 -0.024 0.000 2.291 282 L HA -0.084 4.258 4.340 0.004 0.000 0.214 282 L C 1.598 178.467 176.870 -0.002 0.000 1.120 282 L CA 0.648 55.478 54.840 -0.016 0.000 0.799 282 L CB -0.136 41.907 42.059 -0.026 0.000 0.925 282 L HN 0.144 nan 8.230 nan 0.000 0.446 283 L N -0.359 120.862 121.223 -0.002 0.000 2.688 283 L HA 0.129 4.471 4.340 0.004 0.000 0.234 283 L C 0.893 177.767 176.870 0.007 0.000 1.192 283 L CA -0.150 54.695 54.840 0.008 0.000 0.984 283 L CB -0.340 41.726 42.059 0.012 0.000 1.232 283 L HN 0.167 nan 8.230 nan 0.000 0.465 284 R N -0.029 120.472 120.500 0.003 0.000 2.649 284 R HA 0.513 4.855 4.340 0.004 0.000 0.270 284 R C 0.787 177.090 176.300 0.006 0.000 1.105 284 R CA 0.523 56.625 56.100 0.003 0.000 1.193 284 R CB 0.572 30.872 30.300 -0.001 0.000 1.120 284 R HN 0.219 nan 8.270 nan 0.000 0.561 285 G N -0.168 108.635 108.800 0.006 0.000 2.750 285 G HA2 -0.275 3.688 3.960 0.004 0.000 0.228 285 G HA3 -0.275 3.688 3.960 0.004 0.000 0.228 285 G C -0.325 174.580 174.900 0.009 0.000 1.367 285 G CA -0.083 45.021 45.100 0.007 0.000 0.871 285 G HN 0.686 nan 8.290 nan 0.000 0.560 286 T N -1.636 112.923 114.554 0.009 0.000 3.427 286 T HA 0.611 4.963 4.350 0.004 0.000 0.306 286 T C 0.321 175.028 174.700 0.011 0.000 1.733 286 T CA -0.196 61.910 62.100 0.010 0.000 1.599 286 T CB 0.439 69.313 68.868 0.009 0.000 0.964 286 T HN 0.747 nan 8.240 nan 0.000 0.701 287 K N 1.317 121.725 120.400 0.013 0.000 2.187 287 K HA 0.576 4.898 4.320 0.004 0.000 0.247 287 K C 0.551 177.161 176.600 0.015 0.000 1.019 287 K CA -0.578 55.718 56.287 0.015 0.000 0.893 287 K CB 0.441 32.952 32.500 0.018 0.000 1.025 287 K HN 0.576 nan 8.250 nan 0.000 0.500 288 A N 1.774 124.603 122.820 0.014 0.000 2.409 288 A HA 0.065 4.388 4.320 0.004 0.000 0.267 288 A C 1.065 178.659 177.584 0.017 0.000 1.127 288 A CA -0.419 51.626 52.037 0.013 0.000 0.795 288 A CB 0.129 19.135 19.000 0.011 0.000 1.061 288 A HN 0.691 nan 8.150 nan 0.000 0.502 289 L N 2.964 124.197 121.223 0.016 0.000 2.085 289 L HA -0.248 4.095 4.340 0.004 0.000 0.218 289 L C 2.708 179.590 176.870 0.020 0.000 1.080 289 L CA 2.998 57.849 54.840 0.019 0.000 0.776 289 L CB -0.729 41.338 42.059 0.013 0.000 0.891 289 L HN 0.889 nan 8.230 nan 0.000 0.437 290 T N -3.716 110.846 114.554 0.014 0.000 3.100 290 T HA -0.021 4.332 4.350 0.004 0.000 0.253 290 T C 0.824 175.534 174.700 0.017 0.000 1.118 290 T CA -0.193 61.913 62.100 0.011 0.000 1.058 290 T CB -0.451 68.419 68.868 0.003 0.000 0.953 290 T HN 0.416 nan 8.240 nan 0.000 0.515 291 E N 2.229 122.441 120.200 0.021 0.000 2.493 291 E HA 0.153 4.506 4.350 0.004 0.000 0.255 291 E C -0.570 176.053 176.600 0.037 0.000 0.999 291 E CA -0.399 56.016 56.400 0.025 0.000 0.934 291 E CB 0.414 30.128 29.700 0.023 0.000 0.940 291 E HN 0.126 nan 8.360 nan 0.000 0.473 292 V N 6.689 126.625 119.914 0.036 0.000 2.637 292 V HA 0.114 4.237 4.120 0.004 0.000 0.296 292 V C 0.564 176.696 176.094 0.064 0.000 1.046 292 V CA 0.184 62.517 62.300 0.054 0.000 1.066 292 V CB 0.571 32.419 31.823 0.043 0.000 0.968 292 V HN 0.599 nan 8.190 nan 0.000 0.483 293 I N 6.947 127.574 120.570 0.095 0.000 2.436 293 I HA 0.392 4.564 4.170 0.004 0.000 0.289 293 I C -2.243 173.928 176.117 0.090 0.000 1.010 293 I CA -1.941 59.407 61.300 0.079 0.000 1.098 293 I CB 2.578 40.620 38.000 0.070 0.000 1.266 293 I HN 0.473 nan 8.210 nan 0.000 0.434 294 P HA 0.240 nan 4.420 nan 0.000 0.279 294 P C -1.216 176.091 177.300 0.012 0.000 1.239 294 P CA -0.473 62.655 63.100 0.047 0.000 0.789 294 P CB 1.128 32.846 31.700 0.030 0.000 0.933 295 L N 2.755 123.970 121.223 -0.014 0.000 2.264 295 L HA 0.303 4.645 4.340 0.004 0.000 0.289 295 L C 1.553 178.386 176.870 -0.062 0.000 1.044 295 L CA -0.215 54.579 54.840 -0.077 0.000 0.807 295 L CB -0.022 41.931 42.059 -0.177 0.000 1.192 295 L HN 0.441 nan 8.230 nan 0.000 0.425 296 T N -1.555 112.964 114.554 -0.058 0.000 2.856 296 T HA -0.034 4.318 4.350 0.004 0.000 0.329 296 T C 1.128 175.797 174.700 -0.053 0.000 1.094 296 T CA 0.086 62.159 62.100 -0.046 0.000 1.112 296 T CB 0.770 69.612 68.868 -0.044 0.000 1.009 296 T HN 0.729 nan 8.240 nan 0.000 0.550 297 E N 1.127 121.304 120.200 -0.039 0.000 2.058 297 E HA -0.176 4.176 4.350 0.004 0.000 0.194 297 E C 2.044 178.616 176.600 -0.047 0.000 0.997 297 E CA 2.124 58.501 56.400 -0.038 0.000 0.801 297 E CB -0.391 29.293 29.700 -0.027 0.000 0.746 297 E HN 0.884 nan 8.360 nan 0.000 0.450 298 E N -0.034 120.139 120.200 -0.044 0.000 2.130 298 E HA -0.240 4.112 4.350 0.004 0.000 0.196 298 E C 2.046 178.609 176.600 -0.063 0.000 0.998 298 E CA 1.151 57.523 56.400 -0.047 0.000 0.806 298 E CB -0.270 29.406 29.700 -0.041 0.000 0.738 298 E HN 0.414 nan 8.360 nan 0.000 0.459 299 A N 1.400 124.174 122.820 -0.076 0.000 1.897 299 A HA -0.182 4.141 4.320 0.004 0.000 0.215 299 A C 2.099 179.604 177.584 -0.131 0.000 1.181 299 A CA 1.458 53.432 52.037 -0.105 0.000 0.620 299 A CB -0.297 18.632 19.000 -0.117 0.000 0.821 299 A HN 0.161 nan 8.150 nan 0.000 0.443 300 E N 0.514 120.641 120.200 -0.123 0.000 2.204 300 E HA -0.109 4.244 4.350 0.004 0.000 0.195 300 E C 1.658 178.200 176.600 -0.097 0.000 0.990 300 E CA 1.117 57.440 56.400 -0.128 0.000 0.821 300 E CB -0.440 29.203 29.700 -0.095 0.000 0.750 300 E HN 0.614 nan 8.360 nan 0.000 0.477 301 L N 0.161 121.338 121.223 -0.077 0.000 2.240 301 L HA 0.012 4.354 4.340 0.004 0.000 0.211 301 L C 2.566 179.394 176.870 -0.069 0.000 1.106 301 L CA 1.317 56.120 54.840 -0.062 0.000 0.793 301 L CB -0.443 41.586 42.059 -0.049 0.000 0.927 301 L HN 0.272 nan 8.230 nan 0.000 0.446 302 E N 1.033 121.183 120.200 -0.083 0.000 2.076 302 E HA -0.195 4.158 4.350 0.004 0.000 0.190 302 E C 2.381 178.921 176.600 -0.100 0.000 0.979 302 E CA 0.625 56.974 56.400 -0.086 0.000 0.807 302 E CB 0.078 29.725 29.700 -0.089 0.000 0.761 302 E HN 0.428 nan 8.360 nan 0.000 0.454 303 L N 0.596 121.744 121.223 -0.125 0.000 2.017 303 L HA -0.174 4.168 4.340 0.004 0.000 0.208 303 L C 2.570 179.380 176.870 -0.099 0.000 1.073 303 L CA 1.553 56.311 54.840 -0.137 0.000 0.745 303 L CB -0.496 41.443 42.059 -0.200 0.000 0.894 303 L HN 0.308 nan 8.230 nan 0.000 0.432 304 A N -0.485 122.285 122.820 -0.084 0.000 1.908 304 A HA -0.275 4.047 4.320 0.004 0.000 0.218 304 A C 2.065 179.611 177.584 -0.064 0.000 1.181 304 A CA 1.969 53.970 52.037 -0.060 0.000 0.627 304 A CB -0.574 18.398 19.000 -0.048 0.000 0.818 304 A HN 0.571 nan 8.150 nan 0.000 0.445 305 E N -0.343 119.816 120.200 -0.069 0.000 2.072 305 E HA -0.166 4.186 4.350 0.004 0.000 0.191 305 E C 1.692 178.238 176.600 -0.091 0.000 0.985 305 E CA 1.028 57.386 56.400 -0.070 0.000 0.801 305 E CB -0.200 29.462 29.700 -0.064 0.000 0.750 305 E HN 0.565 nan 8.360 nan 0.000 0.452 306 N N 0.757 119.397 118.700 -0.100 0.000 2.223 306 N HA -0.116 4.627 4.740 0.004 0.000 0.185 306 N C 1.710 177.135 175.510 -0.141 0.000 1.016 306 N CA 0.773 53.748 53.050 -0.125 0.000 0.863 306 N CB -0.149 38.268 38.487 -0.117 0.000 0.983 306 N HN 0.157 nan 8.380 nan 0.000 0.429 307 R N 0.926 121.363 120.500 -0.105 0.000 2.066 307 R HA -0.021 4.321 4.340 0.004 0.000 0.232 307 R C 1.789 178.024 176.300 -0.109 0.000 1.131 307 R CA 0.762 56.806 56.100 -0.092 0.000 0.955 307 R CB -0.130 30.140 30.300 -0.050 0.000 0.851 307 R HN 0.219 nan 8.270 nan 0.000 0.432 308 E N 0.994 121.139 120.200 -0.092 0.000 2.070 308 E HA -0.202 4.151 4.350 0.004 0.000 0.197 308 E C 2.057 178.582 176.600 -0.126 0.000 1.004 308 E CA 1.278 57.628 56.400 -0.084 0.000 0.805 308 E CB -0.280 29.383 29.700 -0.061 0.000 0.744 308 E HN 0.372 nan 8.360 nan 0.000 0.451 309 I N 0.727 121.194 120.570 -0.171 0.000 2.335 309 I HA -0.272 3.900 4.170 0.004 0.000 0.251 309 I C 2.273 178.100 176.117 -0.484 0.000 1.129 309 I CA 0.907 62.056 61.300 -0.253 0.000 1.402 309 I CB -0.275 37.580 38.000 -0.242 0.000 1.069 309 I HN 0.042 nan 8.210 nan 0.000 0.424 310 L N 0.187 121.125 121.223 -0.476 0.000 2.492 310 L HA -0.045 4.297 4.340 0.004 0.000 0.223 310 L C 2.296 179.004 176.870 -0.270 0.000 1.132 310 L CA 0.496 55.002 54.840 -0.556 0.000 0.850 310 L CB -0.453 41.378 42.059 -0.380 0.000 0.966 310 L HN 0.145 nan 8.230 nan 0.000 0.454 311 K N 0.701 121.005 120.400 -0.161 0.000 2.160 311 K HA -0.112 4.210 4.320 0.004 0.000 0.206 311 K C 0.117 176.711 176.600 -0.011 0.000 1.047 311 K CA 1.075 57.325 56.287 -0.061 0.000 0.930 311 K CB 0.027 32.505 32.500 -0.036 0.000 0.720 311 K HN 0.483 nan 8.250 nan 0.000 0.450 312 E N -0.061 120.139 120.200 0.001 0.000 2.369 312 E HA 0.301 4.653 4.350 0.004 0.000 0.270 312 E C -2.747 173.960 176.600 0.178 0.000 0.909 312 E CA -2.583 53.871 56.400 0.091 0.000 0.775 312 E CB 1.580 31.354 29.700 0.123 0.000 1.270 312 E HN -0.177 nan 8.360 nan 0.000 0.445 313 P HA -0.024 nan 4.420 nan 0.000 0.269 313 P C -0.273 177.148 177.300 0.202 0.000 1.209 313 P CA -0.253 62.986 63.100 0.231 0.000 0.776 313 P CB 0.478 32.273 31.700 0.158 0.000 0.876 314 V N 3.797 123.705 119.914 -0.010 0.000 2.928 314 V HA -0.096 4.027 4.120 0.004 0.000 0.307 314 V C 0.719 176.796 176.094 -0.029 0.000 1.105 314 V CA 0.502 62.643 62.300 -0.265 0.000 1.223 314 V CB -0.380 31.051 31.823 -0.653 0.000 0.930 314 V HN 0.530 nan 8.190 nan 0.000 0.499 315 H N 3.441 122.448 119.070 -0.104 0.000 2.603 315 H HA 0.383 4.942 4.556 0.004 0.000 0.370 315 H C 1.247 176.464 175.328 -0.185 0.000 1.225 315 H CA -0.150 55.840 56.048 -0.096 0.000 1.410 315 H CB 0.487 30.230 29.762 -0.033 0.000 1.495 315 H HN 1.030 nan 8.280 nan 0.000 0.602 316 G N 0.687 109.409 108.800 -0.130 0.000 2.305 316 G HA2 -0.252 3.710 3.960 0.004 0.000 0.287 316 G HA3 -0.252 3.710 3.960 0.004 0.000 0.287 316 G C -0.345 174.194 174.900 -0.602 0.000 1.036 316 G CA 0.382 45.265 45.100 -0.361 0.000 0.887 316 G HN 0.402 nan 8.290 nan 0.000 0.505 317 V N 0.988 120.462 119.914 -0.735 0.000 2.305 317 V HA 0.547 4.669 4.120 0.004 0.000 0.275 317 V C -0.257 175.538 176.094 -0.497 0.000 1.020 317 V CA -1.001 61.028 62.300 -0.451 0.000 0.811 317 V CB 0.348 32.056 31.823 -0.192 0.000 1.031 317 V HN 0.315 nan 8.190 nan 0.000 0.439 318 Y N 2.418 122.760 120.300 0.071 0.000 2.534 318 Y HA 0.516 5.069 4.550 0.004 0.000 0.329 318 Y C -0.127 175.838 175.900 0.109 0.000 1.154 318 Y CA -1.625 56.541 58.100 0.110 0.000 1.192 318 Y CB 0.983 39.496 38.460 0.088 0.000 1.275 318 Y HN 0.601 nan 8.280 nan 0.000 0.491 319 Y N 1.928 122.348 120.300 0.199 0.000 2.436 319 Y HA 0.227 4.779 4.550 0.004 0.000 0.343 319 Y C -0.353 175.564 175.900 0.028 0.000 1.008 319 Y CA -0.710 57.410 58.100 0.033 0.000 1.241 319 Y CB 0.363 38.837 38.460 0.023 0.000 1.153 319 Y HN 0.540 nan 8.280 nan 0.000 0.521 320 D N 8.860 128.904 120.400 -0.593 0.000 2.347 320 D HA 0.216 4.858 4.640 0.004 0.000 0.235 320 D C -2.007 173.740 176.300 -0.922 0.000 1.149 320 D CA -2.452 51.240 54.000 -0.513 0.000 0.850 320 D CB 1.919 42.545 40.800 -0.290 0.000 1.061 320 D HN 0.400 nan 8.370 nan 0.000 0.487 321 P HA -0.124 nan 4.420 nan 0.000 0.219 321 P C 1.150 178.321 177.300 -0.215 0.000 1.146 321 P CA 0.920 63.799 63.100 -0.367 0.000 0.808 321 P CB 0.167 31.893 31.700 0.043 0.000 0.779 322 S N -2.610 112.973 115.700 -0.195 0.000 2.607 322 S HA 0.042 4.514 4.470 0.004 0.000 0.224 322 S C 0.825 175.343 174.600 -0.137 0.000 0.969 322 S CA 0.414 58.544 58.200 -0.117 0.000 0.927 322 S CB -0.597 62.550 63.200 -0.088 0.000 0.772 322 S HN -0.102 nan 8.310 nan 0.000 0.533 323 K N 2.172 122.439 120.400 -0.222 0.000 2.259 323 K HA 0.433 4.756 4.320 0.004 0.000 0.252 323 K C -1.129 175.353 176.600 -0.196 0.000 0.936 323 K CA -0.717 55.454 56.287 -0.194 0.000 0.810 323 K CB 1.211 33.589 32.500 -0.205 0.000 1.143 323 K HN 0.137 nan 8.250 nan 0.000 0.427 324 D N 1.545 121.856 120.400 -0.147 0.000 2.423 324 D HA 0.050 4.692 4.640 0.004 0.000 0.238 324 D C 0.184 176.357 176.300 -0.212 0.000 1.142 324 D CA 0.184 54.097 54.000 -0.145 0.000 0.884 324 D CB 0.656 41.383 40.800 -0.122 0.000 1.199 324 D HN 0.202 nan 8.370 nan 0.000 0.438 325 L N 2.480 123.566 121.223 -0.229 0.000 2.275 325 L HA 0.379 4.722 4.340 0.004 0.000 0.288 325 L C 0.147 176.781 176.870 -0.393 0.000 1.046 325 L CA -0.537 54.103 54.840 -0.333 0.000 0.805 325 L CB 0.652 42.510 42.059 -0.335 0.000 1.193 325 L HN 0.149 nan 8.230 nan 0.000 0.426 326 I N 2.938 123.179 120.570 -0.548 0.000 2.460 326 I HA 0.589 4.762 4.170 0.004 0.000 0.298 326 I C 0.062 175.775 176.117 -0.673 0.000 0.989 326 I CA -0.544 60.374 61.300 -0.636 0.000 1.173 326 I CB 1.940 39.439 38.000 -0.836 0.000 1.338 326 I HN 0.591 nan 8.210 nan 0.000 0.456 327 A N 5.230 127.713 122.820 -0.563 0.000 2.357 327 A HA 0.577 4.899 4.320 0.004 0.000 0.295 327 A C -0.796 176.655 177.584 -0.221 0.000 1.121 327 A CA -0.524 51.227 52.037 -0.478 0.000 0.742 327 A CB 0.898 19.327 19.000 -0.952 0.000 1.181 327 A HN 0.759 nan 8.150 nan 0.000 0.454 328 E N 1.779 121.981 120.200 0.004 0.000 2.179 328 E HA 0.624 4.977 4.350 0.004 0.000 0.275 328 E C -0.991 175.700 176.600 0.152 0.000 0.945 328 E CA -0.396 56.072 56.400 0.112 0.000 0.792 328 E CB 1.928 31.750 29.700 0.203 0.000 1.125 328 E HN 0.658 nan 8.360 nan 0.000 0.397 329 I N 2.282 122.954 120.570 0.171 0.000 2.603 329 I HA 0.287 4.459 4.170 0.004 0.000 0.300 329 I C -0.729 175.535 176.117 0.245 0.000 1.017 329 I CA -0.903 60.539 61.300 0.236 0.000 1.098 329 I CB 1.936 40.080 38.000 0.239 0.000 1.279 329 I HN 0.359 nan 8.210 nan 0.000 0.437 330 Q N 3.905 123.876 119.800 0.285 0.000 2.323 330 Q HA 0.355 4.697 4.340 0.004 0.000 0.271 330 Q C -0.880 175.234 176.000 0.190 0.000 1.048 330 Q CA -0.760 55.165 55.803 0.203 0.000 0.792 330 Q CB 2.594 31.383 28.738 0.086 0.000 1.280 330 Q HN 0.319 nan 8.270 nan 0.000 0.441 331 K N 1.988 122.370 120.400 -0.031 0.000 2.312 331 K HA 0.086 4.409 4.320 0.004 0.000 0.287 331 K C 0.194 176.543 176.600 -0.419 0.000 1.062 331 K CA -0.035 55.847 56.287 -0.675 0.000 0.934 331 K CB 0.684 32.782 32.500 -0.669 0.000 1.027 331 K HN 0.556 nan 8.250 nan 0.000 0.478 332 Q N 2.235 121.759 119.800 -0.461 0.000 2.302 332 Q HA 0.138 4.481 4.340 0.004 0.000 0.202 332 Q C 0.533 176.373 176.000 -0.266 0.000 0.936 332 Q CA 0.911 56.564 55.803 -0.249 0.000 0.886 332 Q CB 0.549 29.195 28.738 -0.153 0.000 0.986 332 Q HN 0.996 nan 8.270 nan 0.000 0.487 333 G N 0.520 109.085 108.800 -0.391 0.000 2.619 333 G HA2 -0.107 3.855 3.960 0.004 0.000 0.686 333 G HA3 -0.107 3.855 3.960 0.004 0.000 0.686 333 G C -0.586 174.188 174.900 -0.210 0.000 1.256 333 G CA -0.203 44.729 45.100 -0.279 0.000 0.826 333 G HN 0.079 nan 8.290 nan 0.000 0.619 334 Q N -1.681 118.032 119.800 -0.145 0.000 2.489 334 Q HA -0.010 4.332 4.340 0.004 0.000 0.259 334 Q C 1.905 177.860 176.000 -0.074 0.000 0.934 334 Q CA 3.198 58.947 55.803 -0.090 0.000 1.131 334 Q CB -1.503 27.190 28.738 -0.076 0.000 1.472 334 Q HN 2.880 nan 8.270 nan 0.000 0.560 335 G N -0.812 107.932 108.800 -0.092 0.000 2.160 335 G HA2 -0.324 3.638 3.960 0.004 0.000 0.244 335 G HA3 -0.324 3.638 3.960 0.004 0.000 0.244 335 G C -0.193 174.721 174.900 0.023 0.000 1.022 335 G CA 0.361 45.475 45.100 0.023 0.000 0.741 335 G HN 0.364 nan 8.290 nan 0.000 0.508 336 Q N -1.393 118.298 119.800 -0.181 0.000 2.340 336 Q HA 0.674 5.016 4.340 0.004 0.000 0.268 336 Q C -0.627 175.209 176.000 -0.274 0.000 1.031 336 Q CA -0.811 54.943 55.803 -0.082 0.000 0.804 336 Q CB 1.538 30.238 28.738 -0.064 0.000 1.286 336 Q HN 0.380 nan 8.270 nan 0.000 0.448 337 W N 0.417 121.800 121.300 0.139 0.000 2.929 337 W HA 0.666 5.328 4.660 0.004 0.000 0.345 337 W C -0.443 176.176 176.519 0.167 0.000 1.151 337 W CA -0.571 56.873 57.345 0.165 0.000 1.111 337 W CB 1.712 31.311 29.460 0.232 0.000 1.449 337 W HN 0.519 nan 8.180 nan 0.000 0.572 338 T N -0.792 113.992 114.554 0.383 0.000 2.912 338 T HA 0.744 5.096 4.350 0.004 0.000 0.299 338 T C -1.381 173.445 174.700 0.211 0.000 1.052 338 T CA -0.777 61.436 62.100 0.189 0.000 0.996 338 T CB 1.510 70.388 68.868 0.016 0.000 1.070 338 T HN 0.497 nan 8.240 nan 0.000 0.465 339 Y N -0.078 120.240 120.300 0.029 0.000 2.609 339 Y HA 0.882 5.434 4.550 0.004 0.000 0.342 339 Y C -1.234 174.652 175.900 -0.023 0.000 1.058 339 Y CA -1.423 56.681 58.100 0.005 0.000 1.055 339 Y CB 1.556 40.046 38.460 0.049 0.000 1.292 339 Y HN 0.663 nan 8.280 nan 0.000 0.476 340 Q N 1.742 121.647 119.800 0.176 0.000 2.340 340 Q HA 0.641 4.983 4.340 0.004 0.000 0.276 340 Q C -1.677 174.466 176.000 0.238 0.000 1.048 340 Q CA -0.551 55.358 55.803 0.176 0.000 0.832 340 Q CB 3.231 32.079 28.738 0.183 0.000 1.373 340 Q HN 0.767 nan 8.270 nan 0.000 0.409 341 I N 3.405 124.106 120.570 0.219 0.000 2.410 341 I HA 0.527 4.699 4.170 0.004 0.000 0.286 341 I C -1.047 175.108 176.117 0.063 0.000 1.009 341 I CA -0.891 60.430 61.300 0.035 0.000 1.111 341 I CB 0.471 38.510 38.000 0.065 0.000 1.262 341 I HN 0.682 nan 8.210 nan 0.000 0.443 342 Y N 3.461 123.720 120.300 -0.069 0.000 2.805 342 Y HA 0.587 5.139 4.550 0.004 0.000 0.323 342 Y C 0.104 175.926 175.900 -0.130 0.000 1.279 342 Y CA -0.807 57.249 58.100 -0.073 0.000 1.103 342 Y CB 1.076 39.532 38.460 -0.007 0.000 1.324 342 Y HN 0.384 nan 8.280 nan 0.000 0.498 343 Q N -0.423 119.425 119.800 0.080 0.000 2.445 343 Q HA 0.280 4.623 4.340 0.004 0.000 0.257 343 Q C -0.707 175.358 176.000 0.108 0.000 0.806 343 Q CA 0.007 55.781 55.803 -0.049 0.000 0.987 343 Q CB 1.517 30.174 28.738 -0.134 0.000 1.248 343 Q HN 0.720 nan 8.270 nan 0.000 0.542 344 E N 1.421 121.716 120.200 0.159 0.000 2.249 344 E HA 0.365 4.718 4.350 0.004 0.000 0.263 344 E C -2.642 173.961 176.600 0.005 0.000 0.950 344 E CA -2.261 54.171 56.400 0.053 0.000 0.827 344 E CB 1.587 31.264 29.700 -0.037 0.000 1.220 344 E HN -0.120 nan 8.360 nan 0.000 0.411 345 P HA 0.048 nan 4.420 nan 0.000 0.271 345 P C -0.341 176.694 177.300 -0.442 0.000 1.218 345 P CA 0.372 63.130 63.100 -0.570 0.000 0.780 345 P CB 0.189 31.422 31.700 -0.778 0.000 0.901 346 F N -1.503 118.241 119.950 -0.344 0.000 2.631 346 F HA -0.323 4.206 4.527 0.004 0.000 0.563 346 F C 0.683 176.378 175.800 -0.176 0.000 0.513 346 F CA 0.660 58.529 58.000 -0.218 0.000 0.871 346 F CB -1.184 37.691 39.000 -0.209 0.000 1.668 346 F HN 0.339 nan 8.300 nan 0.000 0.260 347 K N 2.668 123.082 120.400 0.025 0.000 2.155 347 K HA 0.208 4.531 4.320 0.004 0.000 0.240 347 K C -0.523 176.124 176.600 0.078 0.000 1.193 347 K CA 0.035 56.325 56.287 0.005 0.000 1.104 347 K CB -0.312 32.171 32.500 -0.028 0.000 1.558 347 K HN 0.332 nan 8.250 nan 0.000 0.313 348 N N 2.460 121.220 118.700 0.099 0.000 2.470 348 N HA 0.053 4.795 4.740 0.004 0.000 0.268 348 N C 0.817 176.418 175.510 0.152 0.000 1.136 348 N CA -0.254 52.901 53.050 0.176 0.000 0.961 348 N CB 0.850 39.452 38.487 0.190 0.000 1.067 348 N HN 0.301 nan 8.380 nan 0.000 0.468 349 L N 1.746 123.073 121.223 0.174 0.000 2.270 349 L HA 0.125 4.468 4.340 0.004 0.000 0.210 349 L C 0.919 177.976 176.870 0.312 0.000 1.104 349 L CA 0.842 55.815 54.840 0.221 0.000 0.804 349 L CB -0.002 42.150 42.059 0.155 0.000 0.937 349 L HN 0.550 nan 8.230 nan 0.000 0.450 350 K N -0.607 119.963 120.400 0.283 0.000 2.607 350 K HA 0.397 4.719 4.320 0.004 0.000 0.287 350 K C -1.453 175.255 176.600 0.181 0.000 0.996 350 K CA -0.443 56.003 56.287 0.264 0.000 0.876 350 K CB 2.255 34.973 32.500 0.363 0.000 1.496 350 K HN -0.078 nan 8.250 nan 0.000 0.415 351 T N -1.192 113.402 114.554 0.066 0.000 2.932 351 T HA 0.773 5.125 4.350 0.004 0.000 0.318 351 T C -0.394 174.063 174.700 -0.405 0.000 1.265 351 T CA -0.495 61.526 62.100 -0.132 0.000 1.036 351 T CB 1.810 70.683 68.868 0.008 0.000 1.209 351 T HN 0.751 nan 8.240 nan 0.000 0.484 352 G N 0.839 109.005 108.800 -1.056 0.000 2.749 352 G HA2 0.818 4.781 3.960 0.004 0.000 0.300 352 G HA3 0.818 4.781 3.960 0.004 0.000 0.300 352 G C -1.994 172.498 174.900 -0.681 0.000 1.352 352 G CA -1.166 43.318 45.100 -1.027 0.000 0.789 352 G HN 1.032 nan 8.290 nan 0.000 0.509 353 K N -1.349 118.990 120.400 -0.102 0.000 2.542 353 K HA 0.617 4.939 4.320 0.004 0.000 0.259 353 K C -2.359 174.478 176.600 0.395 0.000 0.932 353 K CA -0.989 55.405 56.287 0.179 0.000 0.820 353 K CB 2.609 35.171 32.500 0.104 0.000 1.345 353 K HN 0.586 nan 8.250 nan 0.000 0.432 354 Y N 1.191 121.680 120.300 0.314 0.000 2.462 354 Y HA 0.697 5.249 4.550 0.004 0.000 0.346 354 Y C -1.689 174.377 175.900 0.277 0.000 0.976 354 Y CA -0.347 57.913 58.100 0.266 0.000 1.044 354 Y CB 2.380 40.976 38.460 0.228 0.000 1.230 354 Y HN 0.985 nan 8.280 nan 0.000 0.455 355 A N 6.241 128.801 122.820 -0.432 0.000 2.515 355 A HA 0.677 5.000 4.320 0.004 0.000 0.298 355 A C -0.937 176.389 177.584 -0.430 0.000 1.059 355 A CA -1.186 50.694 52.037 -0.261 0.000 0.698 355 A CB 1.361 20.303 19.000 -0.096 0.000 1.289 355 A HN 0.943 nan 8.150 nan 0.000 0.404 363 N N -1.128 117.526 118.700 -0.076 0.000 2.823 363 N HA 0.492 5.234 4.740 0.004 0.000 0.251 363 N C -0.305 175.210 175.510 0.008 0.000 1.392 363 N CA -0.678 52.342 53.050 -0.050 0.000 0.864 363 N CB 0.642 39.061 38.487 -0.113 0.000 1.481 363 N HN 0.431 nan 8.380 nan 0.000 0.508 364 D N -0.044 120.410 120.400 0.091 0.000 2.126 364 D HA -0.162 4.480 4.640 0.004 0.000 0.190 364 D C 1.660 178.060 176.300 0.167 0.000 1.001 364 D CA 1.631 55.784 54.000 0.254 0.000 0.841 364 D CB -0.274 40.685 40.800 0.265 0.000 0.949 364 D HN 0.372 nan 8.370 nan 0.000 0.446 365 V N 0.577 120.534 119.914 0.071 0.000 2.287 365 V HA -0.267 3.856 4.120 0.004 0.000 0.248 365 V C 2.404 178.447 176.094 -0.085 0.000 1.053 365 V CA 1.859 64.205 62.300 0.076 0.000 1.027 365 V CB -0.479 31.430 31.823 0.143 0.000 0.646 365 V HN 0.216 nan 8.190 nan 0.000 0.447 366 K N -0.216 119.946 120.400 -0.398 0.000 2.020 366 K HA -0.289 4.034 4.320 0.004 0.000 0.212 366 K C 2.292 178.698 176.600 -0.323 0.000 1.050 366 K CA 2.149 57.948 56.287 -0.813 0.000 0.929 366 K CB -0.215 31.669 32.500 -1.028 0.000 0.714 366 K HN 0.545 nan 8.250 nan 0.000 0.443 367 Q N 0.290 119.989 119.800 -0.167 0.000 2.045 367 Q HA -0.217 4.125 4.340 0.004 0.000 0.206 367 Q C 2.196 177.975 176.000 -0.369 0.000 0.991 367 Q CA 1.816 57.572 55.803 -0.079 0.000 0.851 367 Q CB -0.285 28.550 28.738 0.161 0.000 0.911 367 Q HN 0.270 nan 8.270 nan 0.000 0.418 368 L N 0.885 121.803 121.223 -0.508 0.000 2.129 368 L HA -0.205 4.138 4.340 0.004 0.000 0.212 368 L C 2.474 179.229 176.870 -0.191 0.000 1.087 368 L CA 2.425 56.905 54.840 -0.601 0.000 0.757 368 L CB -0.876 40.934 42.059 -0.416 0.000 0.896 368 L HN 0.451 nan 8.230 nan 0.000 0.434 369 T N -4.179 110.401 114.554 0.043 0.000 2.812 369 T HA -0.151 4.201 4.350 0.004 0.000 0.264 369 T C 1.700 176.401 174.700 0.000 0.000 1.042 369 T CA 1.242 63.495 62.100 0.256 0.000 1.140 369 T CB -0.512 68.537 68.868 0.303 0.000 0.870 369 T HN 0.473 nan 8.240 nan 0.000 0.445 370 E N 1.497 121.597 120.200 -0.167 0.000 2.110 370 E HA 0.044 4.396 4.350 0.004 0.000 0.193 370 E C 2.581 178.860 176.600 -0.534 0.000 0.988 370 E CA 1.015 57.245 56.400 -0.283 0.000 0.804 370 E CB -0.349 29.240 29.700 -0.185 0.000 0.745 370 E HN 0.703 nan 8.360 nan 0.000 0.458 371 A N 0.838 123.215 122.820 -0.738 0.000 1.855 371 A HA -0.131 4.191 4.320 0.004 0.000 0.215 371 A C 2.510 179.830 177.584 -0.441 0.000 1.191 371 A CA 1.080 52.610 52.037 -0.846 0.000 0.613 371 A CB -0.799 17.728 19.000 -0.788 0.000 0.829 371 A HN 0.111 nan 8.150 nan 0.000 0.442 372 V N 0.428 120.144 119.914 -0.330 0.000 2.250 372 V HA -0.421 3.701 4.120 0.004 0.000 0.250 372 V C 2.730 178.745 176.094 -0.131 0.000 1.060 372 V CA 2.593 64.665 62.300 -0.381 0.000 1.030 372 V CB -1.115 30.471 31.823 -0.395 0.000 0.643 372 V HN 0.682 nan 8.190 nan 0.000 0.445 373 Q N -0.394 119.335 119.800 -0.119 0.000 2.020 373 Q HA -0.240 4.102 4.340 0.004 0.000 0.202 373 Q C 2.487 178.491 176.000 0.008 0.000 0.982 373 Q CA 1.591 57.387 55.803 -0.013 0.000 0.838 373 Q CB -0.408 28.128 28.738 -0.337 0.000 0.899 373 Q HN 0.484 nan 8.270 nan 0.000 0.423 374 K N 1.396 121.695 120.400 -0.169 0.000 2.074 374 K HA -0.187 4.135 4.320 0.004 0.000 0.209 374 K C 1.807 178.244 176.600 -0.271 0.000 1.048 374 K CA 1.409 57.570 56.287 -0.209 0.000 0.926 374 K CB -0.193 32.124 32.500 -0.305 0.000 0.713 374 K HN 0.266 nan 8.250 nan 0.000 0.444 375 I N 0.466 120.874 120.570 -0.270 0.000 2.406 375 I HA -0.183 3.990 4.170 0.004 0.000 0.249 375 I C 2.119 178.162 176.117 -0.122 0.000 1.122 375 I CA 1.053 62.174 61.300 -0.297 0.000 1.431 375 I CB -0.330 37.515 38.000 -0.257 0.000 1.087 375 I HN 0.113 nan 8.210 nan 0.000 0.424 376 T N -0.126 114.453 114.554 0.042 0.000 2.737 376 T HA -0.157 4.195 4.350 0.004 0.000 0.265 376 T C 1.969 176.487 174.700 -0.303 0.000 1.038 376 T CA 1.917 63.950 62.100 -0.111 0.000 1.144 376 T CB -0.318 68.424 68.868 -0.210 0.000 0.866 376 T HN 0.292 nan 8.240 nan 0.000 0.434 377 T N 1.877 116.351 114.554 -0.133 0.000 2.622 377 T HA -0.123 4.229 4.350 0.004 0.000 0.266 377 T C 1.980 176.569 174.700 -0.185 0.000 1.047 377 T CA 1.384 63.456 62.100 -0.046 0.000 1.159 377 T CB -0.331 68.633 68.868 0.160 0.000 0.863 377 T HN 0.500 nan 8.240 nan 0.000 0.422 378 E N 0.530 120.542 120.200 -0.313 0.000 2.070 378 E HA -0.161 4.191 4.350 0.004 0.000 0.197 378 E C 2.464 178.880 176.600 -0.306 0.000 1.004 378 E CA 1.361 57.456 56.400 -0.509 0.000 0.805 378 E CB -0.269 28.858 29.700 -0.955 0.000 0.744 378 E HN 0.336 nan 8.360 nan 0.000 0.451 379 S N 0.423 115.992 115.700 -0.218 0.000 2.370 379 S HA -0.168 4.305 4.470 0.004 0.000 0.226 379 S C 1.982 176.487 174.600 -0.159 0.000 1.033 379 S CA 0.942 59.143 58.200 0.002 0.000 1.011 379 S CB -0.201 63.025 63.200 0.043 0.000 0.852 379 S HN 0.184 nan 8.310 nan 0.000 0.457 380 I N 0.761 121.106 120.570 -0.375 0.000 2.142 380 I HA -0.141 4.031 4.170 0.004 0.000 0.240 380 I C 2.332 178.086 176.117 -0.606 0.000 1.078 380 I CA 1.149 62.096 61.300 -0.587 0.000 1.343 380 I CB -0.544 36.956 38.000 -0.834 0.000 1.046 380 I HN 0.183 nan 8.210 nan 0.000 0.405 381 V N 1.186 120.790 119.914 -0.518 0.000 2.324 381 V HA -0.303 3.819 4.120 0.004 0.000 0.250 381 V C 2.196 178.093 176.094 -0.327 0.000 1.060 381 V CA 2.020 64.076 62.300 -0.406 0.000 1.042 381 V CB -0.382 31.406 31.823 -0.060 0.000 0.650 381 V HN 0.352 nan 8.190 nan 0.000 0.450 382 I N -2.220 118.074 120.570 -0.460 0.000 2.585 382 I HA -0.096 4.076 4.170 0.004 0.000 0.254 382 I C 1.968 177.575 176.117 -0.850 0.000 1.129 382 I CA 1.156 62.012 61.300 -0.740 0.000 1.455 382 I CB -0.113 37.053 38.000 -1.391 0.000 1.111 382 I HN 0.392 nan 8.210 nan 0.000 0.433 383 W N -0.126 120.869 121.300 -0.508 0.000 2.773 383 W HA 0.378 5.041 4.660 0.004 0.000 0.297 383 W C 1.447 177.447 176.519 -0.866 0.000 1.050 383 W CA 0.635 57.537 57.345 -0.738 0.000 1.467 383 W CB -0.124 28.899 29.460 -0.728 0.000 0.977 383 W HN 0.258 nan 8.180 nan 0.000 0.573 384 G N 2.369 110.778 108.800 -0.653 0.000 2.143 384 G HA2 -0.283 3.680 3.960 0.004 0.000 0.249 384 G HA3 -0.283 3.680 3.960 0.004 0.000 0.249 384 G C 0.130 175.035 174.900 0.010 0.000 0.981 384 G CA 0.709 45.581 45.100 -0.380 0.000 0.665 384 G HN 0.307 nan 8.290 nan 0.000 0.528 385 K N -0.352 120.022 120.400 -0.043 0.000 2.464 385 K HA 0.690 5.012 4.320 0.004 0.000 0.253 385 K C 0.046 176.600 176.600 -0.076 0.000 0.933 385 K CA -0.261 56.062 56.287 0.060 0.000 0.801 385 K CB 1.627 34.192 32.500 0.109 0.000 1.271 385 K HN 0.443 nan 8.250 nan 0.000 0.430 386 T N 0.132 114.640 114.554 -0.076 0.000 2.899 386 T HA 0.406 4.759 4.350 0.004 0.000 0.295 386 T C -1.929 172.714 174.700 -0.095 0.000 1.033 386 T CA -0.979 61.030 62.100 -0.152 0.000 1.084 386 T CB 0.791 69.589 68.868 -0.116 0.000 0.979 386 T HN 0.538 nan 8.240 nan 0.000 0.532 387 P HA 0.464 nan 4.420 nan 0.000 0.304 387 P C -1.243 175.936 177.300 -0.201 0.000 1.310 387 P CA -1.036 61.914 63.100 -0.250 0.000 0.796 387 P CB 1.117 32.554 31.700 -0.437 0.000 1.297 388 K N 0.219 120.462 120.400 -0.261 0.000 2.293 388 K HA 0.447 4.770 4.320 0.004 0.000 0.267 388 K C -0.565 175.911 176.600 -0.207 0.000 1.010 388 K CA -0.343 55.861 56.287 -0.139 0.000 0.875 388 K CB 0.471 32.890 32.500 -0.135 0.000 1.106 388 K HN 0.285 nan 8.250 nan 0.000 0.450 389 F N 1.805 121.698 119.950 -0.094 0.000 2.371 389 F HA 0.285 4.815 4.527 0.004 0.000 0.329 389 F C 0.724 176.429 175.800 -0.159 0.000 1.107 389 F CA -0.426 57.506 58.000 -0.115 0.000 1.137 389 F CB 0.995 39.930 39.000 -0.108 0.000 1.214 389 F HN 0.131 nan 8.300 nan 0.000 0.536 390 K N 4.142 124.568 120.400 0.043 0.000 2.527 390 K HA 0.421 4.744 4.320 0.004 0.000 0.240 390 K C -1.317 175.255 176.600 -0.047 0.000 0.989 390 K CA -0.338 55.926 56.287 -0.037 0.000 0.985 390 K CB 1.110 33.620 32.500 0.016 0.000 1.221 390 K HN 0.466 nan 8.250 nan 0.000 0.458 391 L N 4.185 125.278 121.223 -0.217 0.000 2.312 391 L HA 0.360 4.702 4.340 0.004 0.000 0.281 391 L C -1.878 174.969 176.870 -0.040 0.000 1.070 391 L CA -2.019 52.686 54.840 -0.225 0.000 0.805 391 L CB 0.713 42.400 42.059 -0.620 0.000 1.174 391 L HN 0.303 nan 8.230 nan 0.000 0.434 392 P HA 0.332 nan 4.420 nan 0.000 0.232 392 P C -0.685 176.717 177.300 0.171 0.000 1.814 392 P CA 0.132 63.319 63.100 0.144 0.000 1.085 392 P CB 0.724 32.547 31.700 0.205 0.000 1.901 393 I N -0.225 120.447 120.570 0.169 0.000 2.842 393 I HA 0.180 4.352 4.170 0.004 0.000 0.296 393 I C -1.297 174.887 176.117 0.113 0.000 1.538 393 I CA -0.894 60.508 61.300 0.169 0.000 0.994 393 I CB 2.533 40.660 38.000 0.211 0.000 1.372 393 I HN -0.080 nan 8.210 nan 0.000 0.478 394 Q N 4.561 124.390 119.800 0.049 0.000 2.311 394 Q HA 0.065 4.407 4.340 0.004 0.000 0.272 394 Q C 0.863 176.688 176.000 -0.292 0.000 1.012 394 Q CA 0.315 56.080 55.803 -0.063 0.000 0.891 394 Q CB 1.356 30.100 28.738 0.010 0.000 1.201 394 Q HN 0.505 nan 8.270 nan 0.000 0.391 395 K N 2.719 122.715 120.400 -0.673 0.000 2.089 395 K HA -0.298 4.024 4.320 0.004 0.000 0.210 395 K C 0.960 177.292 176.600 -0.447 0.000 1.048 395 K CA 2.147 57.731 56.287 -1.173 0.000 0.926 395 K CB 0.250 32.183 32.500 -0.944 0.000 0.714 395 K HN 0.561 nan 8.250 nan 0.000 0.448 396 E N -0.497 119.623 120.200 -0.134 0.000 2.110 396 E HA -0.123 4.229 4.350 0.004 0.000 0.193 396 E C 1.920 178.555 176.600 0.059 0.000 0.988 396 E CA 1.777 58.224 56.400 0.078 0.000 0.804 396 E CB -0.140 29.667 29.700 0.179 0.000 0.745 396 E HN 0.317 nan 8.360 nan 0.000 0.458 397 T N 0.365 114.967 114.554 0.081 0.000 2.777 397 T HA -0.155 4.197 4.350 0.004 0.000 0.266 397 T C 1.258 176.092 174.700 0.224 0.000 1.040 397 T CA 1.023 63.249 62.100 0.210 0.000 1.141 397 T CB -0.320 68.693 68.868 0.240 0.000 0.868 397 T HN 0.406 nan 8.240 nan 0.000 0.444 398 W N 2.312 123.568 121.300 -0.073 0.000 2.354 398 W HA -0.116 4.546 4.660 0.003 0.000 0.315 398 W C 1.767 178.216 176.519 -0.116 0.000 1.206 398 W CA 1.091 58.383 57.345 -0.088 0.000 1.290 398 W CB -0.193 29.142 29.460 -0.210 0.000 1.152 398 W HN 0.190 nan 8.180 nan 0.000 0.489 399 E N 0.036 120.067 120.200 -0.280 0.000 2.219 399 E HA -0.178 4.174 4.350 0.004 0.000 0.198 399 E C 1.974 178.195 176.600 -0.632 0.000 0.998 399 E CA 1.973 57.945 56.400 -0.714 0.000 0.818 399 E CB -0.675 27.948 29.700 -1.796 0.000 0.741 399 E HN 0.296 nan 8.360 nan 0.000 0.477 400 T N -0.815 113.510 114.554 -0.383 0.000 2.809 400 T HA -0.088 4.264 4.350 0.004 0.000 0.260 400 T C 1.275 175.544 174.700 -0.718 0.000 1.039 400 T CA 1.070 62.890 62.100 -0.467 0.000 1.141 400 T CB -0.191 68.375 68.868 -0.504 0.000 0.869 400 T HN 0.317 nan 8.240 nan 0.000 0.437 401 W N 0.789 121.986 121.300 -0.171 0.000 3.013 401 W HA 0.283 4.945 4.660 0.003 0.000 0.280 401 W C 1.996 178.293 176.519 -0.371 0.000 1.249 401 W CA -1.190 56.028 57.345 -0.212 0.000 1.577 401 W CB -0.347 29.114 29.460 0.002 0.000 1.057 401 W HN 0.337 nan 8.180 nan 0.000 0.613 402 W N 1.939 122.887 121.300 -0.586 0.000 2.308 402 W HA -0.253 4.409 4.660 0.003 0.000 0.301 402 W C 1.400 177.672 176.519 -0.411 0.000 1.220 402 W CA 2.349 59.187 57.345 -0.844 0.000 1.240 402 W CB -1.847 26.450 29.460 -1.939 0.000 1.142 402 W HN 0.004 nan 8.180 nan 0.000 0.521 403 T N -1.477 112.199 114.554 -1.465 0.000 3.085 403 T HA -0.067 4.285 4.350 0.004 0.000 0.263 403 T C 1.368 175.733 174.700 -0.559 0.000 1.127 403 T CA 1.059 62.425 62.100 -1.223 0.000 1.103 403 T CB -0.285 67.868 68.868 -1.191 0.000 0.921 403 T HN 0.037 nan 8.240 nan 0.000 0.510 404 E N 0.736 120.601 120.200 -0.558 0.000 2.358 404 E HA 0.022 4.375 4.350 0.004 0.000 0.195 404 E C 0.225 176.385 176.600 -0.733 0.000 1.010 404 E CA 0.793 56.800 56.400 -0.655 0.000 0.856 404 E CB -0.032 29.130 29.700 -0.896 0.000 0.795 404 E HN 0.866 nan 8.360 nan 0.000 0.504 405 Y N -2.746 117.533 120.300 -0.035 0.000 2.666 405 Y HA 0.167 4.720 4.550 0.003 0.000 0.260 405 Y C 0.630 176.544 175.900 0.023 0.000 1.089 405 Y CA -0.960 57.135 58.100 -0.009 0.000 1.246 405 Y CB 0.083 38.544 38.460 0.002 0.000 1.353 405 Y HN -0.015 nan 8.280 nan 0.000 0.558 406 W N 3.612 124.869 121.300 -0.071 0.000 2.202 406 W HA 0.207 4.870 4.660 0.004 0.000 0.332 406 W C 0.085 176.553 176.519 -0.084 0.000 1.263 406 W CA 0.648 57.971 57.345 -0.038 0.000 1.223 406 W CB 1.165 30.591 29.460 -0.057 0.000 1.128 406 W HN 0.273 nan 8.180 nan 0.000 0.573 407 Q N 2.794 122.307 119.800 -0.478 0.000 2.167 407 Q HA 0.162 4.504 4.340 0.004 0.000 0.251 407 Q C 0.524 176.245 176.000 -0.466 0.000 0.768 407 Q CA -0.202 55.402 55.803 -0.332 0.000 0.944 407 Q CB 1.096 29.681 28.738 -0.254 0.000 1.179 407 Q HN 0.432 nan 8.270 nan 0.000 0.478 408 A N 1.158 123.409 122.820 -0.947 0.000 2.406 408 A HA 0.158 4.481 4.320 0.004 0.000 0.243 408 A C 1.246 178.493 177.584 -0.562 0.000 1.082 408 A CA 0.671 52.064 52.037 -1.074 0.000 0.786 408 A CB 0.243 17.860 19.000 -2.305 0.000 1.029 408 A HN 0.305 nan 8.150 nan 0.000 0.495 409 T N -1.667 112.532 114.554 -0.592 0.000 3.081 409 T HA 0.110 4.463 4.350 0.004 0.000 0.255 409 T C 0.505 175.265 174.700 0.100 0.000 1.113 409 T CA 0.324 62.347 62.100 -0.128 0.000 1.082 409 T CB -0.323 68.527 68.868 -0.029 0.000 0.939 409 T HN 0.687 nan 8.240 nan 0.000 0.506 410 W N 0.464 122.031 121.300 0.446 0.000 2.703 410 W HA 0.761 5.423 4.660 0.004 0.000 0.359 410 W C -1.052 175.791 176.519 0.540 0.000 1.168 410 W CA -1.801 55.809 57.345 0.441 0.000 1.177 410 W CB 0.737 30.472 29.460 0.459 0.000 1.434 410 W HN -0.121 nan 8.180 nan 0.000 0.618 411 I N 2.842 123.876 120.570 0.773 0.000 2.500 411 I HA 0.193 4.366 4.170 0.004 0.000 0.286 411 I C -2.024 174.204 176.117 0.184 0.000 1.063 411 I CA -2.202 59.334 61.300 0.394 0.000 1.062 411 I CB 2.082 40.024 38.000 -0.097 0.000 1.223 411 I HN -0.052 nan 8.210 nan 0.000 0.435 412 P HA 0.193 nan 4.420 nan 0.000 0.275 412 P C -0.575 176.585 177.300 -0.234 0.000 1.266 412 P CA -0.265 62.901 63.100 0.111 0.000 0.793 412 P CB 1.128 33.063 31.700 0.391 0.000 1.074 413 E N -0.341 119.790 120.200 -0.114 0.000 2.319 413 E HA 0.501 4.854 4.350 0.004 0.000 0.268 413 E C -1.014 175.527 176.600 -0.099 0.000 1.050 413 E CA 0.159 56.406 56.400 -0.256 0.000 0.878 413 E CB 0.317 29.944 29.700 -0.122 0.000 1.066 413 E HN 0.436 nan 8.360 nan 0.000 0.406 414 W N 1.142 122.328 121.300 -0.190 0.000 3.275 414 W HA 0.474 5.137 4.660 0.005 0.000 0.306 414 W C -1.565 174.633 176.519 -0.535 0.000 1.259 414 W CA -0.977 56.151 57.345 -0.362 0.000 1.194 414 W CB -0.298 28.820 29.460 -0.570 0.000 1.375 414 W HN 0.552 nan 8.180 nan 0.000 0.564 415 E N 0.875 120.885 120.200 -0.316 0.000 2.416 415 E HA 0.798 5.151 4.350 0.004 0.000 0.273 415 E C -1.739 174.403 176.600 -0.764 0.000 0.935 415 E CA -1.123 55.010 56.400 -0.446 0.000 0.784 415 E CB 2.511 32.141 29.700 -0.116 0.000 1.301 415 E HN 0.235 nan 8.360 nan 0.000 0.454 416 F N 0.781 120.706 119.950 -0.041 0.000 2.436 416 F HA 0.514 5.043 4.527 0.005 0.000 0.340 416 F C 0.238 176.032 175.800 -0.011 0.000 1.113 416 F CA -0.824 57.131 58.000 -0.075 0.000 1.022 416 F CB 1.842 40.788 39.000 -0.089 0.000 1.128 416 F HN 0.457 nan 8.300 nan 0.000 0.466 417 V N -0.455 119.537 119.914 0.130 0.000 3.164 417 V HA 0.641 4.763 4.120 0.004 0.000 0.313 417 V C -0.906 175.252 176.094 0.107 0.000 1.188 417 V CA -0.996 61.367 62.300 0.106 0.000 1.058 417 V CB 2.380 34.249 31.823 0.077 0.000 1.110 417 V HN 0.706 nan 8.190 nan 0.000 0.453 418 N N 1.859 120.612 118.700 0.089 0.000 2.841 418 N HA 0.254 4.996 4.740 0.004 0.000 0.257 418 N C -0.151 175.398 175.510 0.065 0.000 1.396 418 N CA -0.034 53.062 53.050 0.075 0.000 0.823 418 N CB 1.259 39.785 38.487 0.065 0.000 1.162 418 N HN 1.063 nan 8.380 nan 0.000 0.503 419 T N 0.170 114.766 114.554 0.070 0.000 2.933 419 T HA 0.109 4.461 4.350 0.004 0.000 0.306 419 T C -1.579 173.135 174.700 0.024 0.000 1.045 419 T CA -0.671 61.465 62.100 0.061 0.000 1.143 419 T CB 0.406 69.316 68.868 0.070 0.000 1.003 419 T HN 0.231 nan 8.240 nan 0.000 0.540 420 P HA 0.310 nan 4.420 nan 0.000 0.279 420 P C -2.231 175.006 177.300 -0.106 0.000 1.282 420 P CA -1.654 61.422 63.100 -0.039 0.000 0.788 420 P CB 0.277 31.957 31.700 -0.032 0.000 1.139 421 P HA 0.076 nan 4.420 nan 0.000 0.215 421 P C 1.933 178.982 177.300 -0.418 0.000 1.157 421 P CA 0.955 63.919 63.100 -0.227 0.000 0.869 421 P CB -0.102 31.483 31.700 -0.193 0.000 0.781 422 L N -0.435 120.438 121.223 -0.583 0.000 2.021 422 L HA -0.203 4.140 4.340 0.004 0.000 0.215 422 L C 2.520 178.445 176.870 -1.574 0.000 1.074 422 L CA 1.539 55.628 54.840 -1.252 0.000 0.760 422 L CB -1.472 39.837 42.059 -1.250 0.000 0.889 422 L HN -0.100 nan 8.230 nan 0.000 0.433 423 V N 0.317 119.771 119.914 -0.765 0.000 2.255 423 V HA -0.349 3.773 4.120 0.004 0.000 0.247 423 V C 2.733 178.725 176.094 -0.170 0.000 1.051 423 V CA 2.468 64.595 62.300 -0.289 0.000 1.018 423 V CB -0.372 31.482 31.823 0.051 0.000 0.641 423 V HN 0.515 nan 8.190 nan 0.000 0.445 424 K N -0.788 119.526 120.400 -0.144 0.000 2.152 424 K HA -0.217 4.106 4.320 0.004 0.000 0.206 424 K C 2.048 178.576 176.600 -0.120 0.000 1.048 424 K CA 2.090 58.350 56.287 -0.046 0.000 0.933 424 K CB -0.256 32.193 32.500 -0.085 0.000 0.721 424 K HN 0.469 nan 8.250 nan 0.000 0.447 425 L N 0.345 121.360 121.223 -0.346 0.000 2.217 425 L HA -0.064 4.279 4.340 0.004 0.000 0.211 425 L C 1.233 177.944 176.870 -0.264 0.000 1.107 425 L CA 1.155 55.784 54.840 -0.352 0.000 0.783 425 L CB -0.267 41.470 42.059 -0.537 0.000 0.919 425 L HN 0.303 nan 8.230 nan 0.000 0.442 426 W N -0.980 120.067 121.300 -0.423 0.000 3.345 426 W HA 0.159 4.822 4.660 0.005 0.000 0.282 426 W C -0.267 175.860 176.519 -0.653 0.000 1.302 426 W CA -0.525 56.392 57.345 -0.714 0.000 1.724 426 W CB -0.976 27.508 29.460 -1.627 0.000 1.104 426 W HN 0.043 nan 8.180 nan 0.000 0.694 427 Y N 0.470 120.778 120.300 0.013 0.000 2.499 427 Y HA 0.318 4.870 4.550 0.004 0.000 0.347 427 Y C 0.878 176.801 175.900 0.039 0.000 0.987 427 Y CA -1.576 56.561 58.100 0.062 0.000 1.044 427 Y CB 0.782 39.279 38.460 0.060 0.000 1.245 427 Y HN -0.060 nan 8.280 nan 0.000 0.461 428 Q N 0.000 119.941 119.800 0.235 0.000 2.315 428 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 428 Q CA 0.000 55.881 55.803 0.130 0.000 1.022 428 Q CB 0.000 28.798 28.738 0.100 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481