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 2qfv_1_D DATA FIRST_RESID 2 DATA SEQUENCE FSKIKVKQPV VELDGDEMTR IIWDKIKKKL ILPYLDVDLK YYDLSVESRD DATA SEQUENCE ATSDKITQDA AEAIKKYGVG IKCATITPDE ARVKEFNLHK MWKSPNGTIR DATA SEQUENCE NILGGTVFRE PIVIPRIPRL VPRWEKPIII GRHAHGDQYK ATDTLIPGPG DATA SEQUENCE SLELVYKPSD PTTAQPQTLK VYDYKGSGVA MAMYNTDESI EGFAHSSFKL DATA SEQUENCE AIDKKLNLFL STKNTILKKY DGRFKDIFQE VYEAQYKSKF EQLGIHYEHR DATA SEQUENCE LIDDMVAQMI KSKGGFIMAL KNYDGDVQSD IVAQGFGSLG LMTSILVTPD DATA SEQUENCE GKTFESEAAH GTVTRHYRKY QKGEETSTNS IASIFAWSRG LLKRGELDNT DATA SEQUENCE PALCKFANIL ESATLNTVQQ DGIMTKDLAL ACGNNERSAY VTTEEFLDAV DATA SEQUENCE EKRLQKEIKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.787 175.800 -0.022 0.000 0.967 2 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 2 F CB 0.000 38.967 39.000 -0.056 0.000 1.145 3 S N 2.391 118.208 115.700 0.195 0.000 2.564 3 S HA 0.396 4.864 4.470 -0.002 0.000 0.278 3 S C -0.375 174.296 174.600 0.117 0.000 1.333 3 S CA -0.610 57.656 58.200 0.110 0.000 1.048 3 S CB 0.725 63.978 63.200 0.089 0.000 0.900 3 S HN 0.343 nan 8.310 nan 0.000 0.505 4 K N 1.516 121.941 120.400 0.043 0.000 2.208 4 K HA 0.515 4.834 4.320 -0.002 0.000 0.247 4 K C -0.784 175.799 176.600 -0.027 0.000 0.953 4 K CA -0.608 55.676 56.287 -0.006 0.000 0.837 4 K CB 1.579 34.055 32.500 -0.040 0.000 1.131 4 K HN 0.473 nan 8.250 nan 0.000 0.431 5 I N 2.529 123.053 120.570 -0.075 0.000 2.315 5 I HA 0.118 4.287 4.170 -0.002 0.000 0.291 5 I C -0.012 176.064 176.117 -0.068 0.000 1.006 5 I CA -0.752 60.505 61.300 -0.071 0.000 1.265 5 I CB 1.078 39.011 38.000 -0.112 0.000 1.387 5 I HN 0.312 nan 8.210 nan 0.000 0.475 6 K N 6.356 126.734 120.400 -0.037 0.000 2.349 6 K HA 0.260 4.579 4.320 -0.002 0.000 0.288 6 K C -1.018 175.570 176.600 -0.020 0.000 1.058 6 K CA -0.133 56.138 56.287 -0.027 0.000 0.953 6 K CB 0.685 33.177 32.500 -0.013 0.000 0.997 6 K HN 0.370 nan 8.250 nan 0.000 0.477 7 V N 7.033 126.936 119.914 -0.019 0.000 2.348 7 V HA 0.140 4.259 4.120 -0.002 0.000 0.270 7 V C 1.510 177.609 176.094 0.008 0.000 1.037 7 V CA -0.564 61.734 62.300 -0.004 0.000 0.872 7 V CB 0.937 32.760 31.823 -0.000 0.000 1.002 7 V HN 0.920 nan 8.190 nan 0.000 0.464 8 K N 3.308 123.718 120.400 0.017 0.000 2.009 8 K HA -0.161 4.157 4.320 -0.002 0.000 0.210 8 K C 0.959 177.583 176.600 0.040 0.000 1.049 8 K CA 1.516 57.819 56.287 0.026 0.000 0.929 8 K CB 0.193 32.711 32.500 0.030 0.000 0.714 8 K HN 0.627 nan 8.250 nan 0.000 0.440 9 Q N 0.217 120.047 119.800 0.050 0.000 2.235 9 Q HA 0.305 4.644 4.340 -0.002 0.000 0.256 9 Q C -2.565 173.454 176.000 0.031 0.000 0.951 9 Q CA -2.520 53.329 55.803 0.076 0.000 0.890 9 Q CB 1.789 30.596 28.738 0.116 0.000 1.279 9 Q HN -0.013 nan 8.270 nan 0.000 0.444 10 P HA 0.005 nan 4.420 nan 0.000 0.266 10 P C -1.198 176.019 177.300 -0.140 0.000 1.195 10 P CA -0.010 62.971 63.100 -0.199 0.000 0.768 10 P CB 0.627 31.951 31.700 -0.626 0.000 0.838 11 V N 4.583 124.454 119.914 -0.072 0.000 2.435 11 V HA 0.180 4.298 4.120 -0.002 0.000 0.290 11 V C 0.077 176.177 176.094 0.010 0.000 1.030 11 V CA -0.639 61.661 62.300 0.000 0.000 0.881 11 V CB 2.016 33.875 31.823 0.059 0.000 0.983 11 V HN 0.206 nan 8.190 nan 0.000 0.445 12 V N 5.023 124.954 119.914 0.029 0.000 2.432 12 V HA 0.311 4.429 4.120 -0.002 0.000 0.271 12 V C 0.237 176.375 176.094 0.073 0.000 1.046 12 V CA -0.300 62.046 62.300 0.078 0.000 0.945 12 V CB 1.170 33.026 31.823 0.053 0.000 0.992 12 V HN 0.951 nan 8.190 nan 0.000 0.471 13 E N 5.897 126.198 120.200 0.169 0.000 2.151 13 E HA 0.526 4.875 4.350 -0.002 0.000 0.275 13 E C -1.351 175.321 176.600 0.121 0.000 0.936 13 E CA -0.709 55.812 56.400 0.201 0.000 0.777 13 E CB 1.280 31.242 29.700 0.437 0.000 1.108 13 E HN 0.671 nan 8.360 nan 0.000 0.401 14 L N 4.085 125.314 121.223 0.009 0.000 2.324 14 L HA 0.389 4.728 4.340 -0.002 0.000 0.274 14 L C -0.083 176.605 176.870 -0.305 0.000 1.012 14 L CA -1.064 53.681 54.840 -0.159 0.000 0.859 14 L CB 0.968 42.918 42.059 -0.182 0.000 1.224 14 L HN 0.544 nan 8.230 nan 0.000 0.429 15 D N 1.822 122.021 120.400 -0.335 0.000 2.362 15 D HA 0.458 5.097 4.640 -0.002 0.000 0.242 15 D C 0.347 176.421 176.300 -0.377 0.000 1.132 15 D CA 0.348 54.139 54.000 -0.348 0.000 0.907 15 D CB 2.061 42.833 40.800 -0.046 0.000 1.195 15 D HN 0.621 nan 8.370 nan 0.000 0.429 16 G N 1.065 109.615 108.800 -0.416 0.000 3.286 16 G HA2 0.584 4.543 3.960 -0.002 0.000 0.166 16 G HA3 0.584 4.543 3.960 -0.002 0.000 0.166 16 G C -1.055 173.711 174.900 -0.223 0.000 1.155 16 G CA -0.406 44.504 45.100 -0.317 0.000 0.871 16 G HN 0.618 nan 8.290 nan 0.000 0.637 17 D N -2.217 118.053 120.400 -0.216 0.000 2.664 17 D HA 0.504 5.143 4.640 -0.002 0.000 0.292 17 D C 0.101 176.228 176.300 -0.288 0.000 1.214 17 D CA -0.536 53.333 54.000 -0.218 0.000 0.932 17 D CB 1.161 41.831 40.800 -0.217 0.000 1.420 17 D HN 0.566 nan 8.370 nan 0.000 0.471 18 E N -1.775 118.123 120.200 -0.505 0.000 3.431 18 E HA -0.374 3.975 4.350 -0.002 0.000 0.294 18 E C 0.861 177.098 176.600 -0.606 0.000 1.487 18 E CA 1.128 56.907 56.400 -1.035 0.000 2.027 18 E CB -0.813 28.522 29.700 -0.607 0.000 1.966 18 E HN 0.533 nan 8.360 nan 0.000 0.482 19 M N 0.858 120.307 119.600 -0.252 0.000 2.080 19 M HA -0.159 4.319 4.480 -0.002 0.000 0.260 19 M C 2.426 178.721 176.300 -0.008 0.000 1.068 19 M CA 3.065 58.362 55.300 -0.004 0.000 1.109 19 M CB -0.675 31.994 32.600 0.115 0.000 1.342 19 M HN 0.655 nan 8.290 nan 0.000 0.405 20 T N -2.060 112.498 114.554 0.007 0.000 2.803 20 T HA -0.212 4.137 4.350 -0.002 0.000 0.269 20 T C 1.991 176.753 174.700 0.104 0.000 1.052 20 T CA 1.585 63.743 62.100 0.097 0.000 1.136 20 T CB -0.668 68.259 68.868 0.098 0.000 0.864 20 T HN 0.511 nan 8.240 nan 0.000 0.467 21 R N 0.512 121.002 120.500 -0.017 0.000 2.096 21 R HA -0.030 4.309 4.340 -0.002 0.000 0.235 21 R C 2.274 178.646 176.300 0.119 0.000 1.127 21 R CA 1.167 57.278 56.100 0.018 0.000 0.968 21 R CB -0.307 29.952 30.300 -0.069 0.000 0.861 21 R HN 0.339 nan 8.270 nan 0.000 0.440 22 I N 1.852 122.441 120.570 0.031 0.000 2.179 22 I HA -0.275 3.893 4.170 -0.002 0.000 0.242 22 I C 2.398 178.568 176.117 0.088 0.000 1.088 22 I CA 1.436 62.739 61.300 0.004 0.000 1.357 22 I CB -0.844 37.021 38.000 -0.225 0.000 1.051 22 I HN 0.337 nan 8.210 nan 0.000 0.409 23 I N -3.237 117.413 120.570 0.134 0.000 3.059 23 I HA -0.163 4.006 4.170 -0.002 0.000 0.270 23 I C 2.500 178.763 176.117 0.243 0.000 1.238 23 I CA 0.598 62.002 61.300 0.173 0.000 1.478 23 I CB -0.626 37.486 38.000 0.187 0.000 1.097 23 I HN 0.290 nan 8.210 nan 0.000 0.455 24 W N 3.113 124.476 121.300 0.105 0.000 2.381 24 W HA -0.225 4.434 4.660 -0.002 0.000 0.301 24 W C 1.893 178.470 176.519 0.096 0.000 1.205 24 W CA 2.004 59.447 57.345 0.164 0.000 1.285 24 W CB -0.124 29.458 29.460 0.203 0.000 1.133 24 W HN 0.308 nan 8.180 nan 0.000 0.521 25 D N 0.221 120.791 120.400 0.283 0.000 2.144 25 D HA -0.176 4.463 4.640 -0.002 0.000 0.199 25 D C 2.024 178.321 176.300 -0.006 0.000 0.984 25 D CA 1.734 55.809 54.000 0.126 0.000 0.834 25 D CB -0.017 40.868 40.800 0.143 0.000 0.955 25 D HN 0.075 nan 8.370 nan 0.000 0.465 26 K N -0.384 120.025 120.400 0.015 0.000 2.103 26 K HA 0.021 4.339 4.320 -0.002 0.000 0.204 26 K C 2.204 178.745 176.600 -0.098 0.000 1.052 26 K CA 0.590 56.864 56.287 -0.021 0.000 0.945 26 K CB 0.094 32.611 32.500 0.029 0.000 0.722 26 K HN 0.227 nan 8.250 nan 0.000 0.443 27 I N 1.394 121.880 120.570 -0.140 0.000 2.179 27 I HA -0.308 3.861 4.170 -0.002 0.000 0.242 27 I C 2.484 178.332 176.117 -0.447 0.000 1.088 27 I CA 1.313 62.453 61.300 -0.266 0.000 1.357 27 I CB -0.146 37.655 38.000 -0.332 0.000 1.051 27 I HN 0.137 nan 8.210 nan 0.000 0.409 28 K N 1.038 121.096 120.400 -0.570 0.000 2.001 28 K HA -0.239 4.079 4.320 -0.002 0.000 0.214 28 K C 2.138 178.511 176.600 -0.379 0.000 1.050 28 K CA 1.849 57.752 56.287 -0.639 0.000 0.934 28 K CB -0.040 32.161 32.500 -0.498 0.000 0.718 28 K HN 0.264 nan 8.250 nan 0.000 0.443 29 K N 0.279 120.532 120.400 -0.245 0.000 2.103 29 K HA -0.097 4.222 4.320 -0.002 0.000 0.204 29 K C 2.029 178.523 176.600 -0.177 0.000 1.052 29 K CA 1.156 57.333 56.287 -0.185 0.000 0.945 29 K CB 0.060 32.487 32.500 -0.120 0.000 0.722 29 K HN 0.072 nan 8.250 nan 0.000 0.443 30 K N 0.279 120.588 120.400 -0.151 0.000 2.262 30 K HA 0.094 4.412 4.320 -0.002 0.000 0.200 30 K C 1.593 178.149 176.600 -0.073 0.000 1.049 30 K CA 0.684 56.905 56.287 -0.111 0.000 0.979 30 K CB 0.373 32.828 32.500 -0.077 0.000 0.773 30 K HN 0.080 nan 8.250 nan 0.000 0.474 31 L N -0.531 120.637 121.223 -0.091 0.000 2.902 31 L HA 0.170 4.509 4.340 -0.002 0.000 0.254 31 L C 1.400 178.361 176.870 0.152 0.000 1.115 31 L CA -0.133 54.730 54.840 0.037 0.000 0.947 31 L CB 0.224 42.237 42.059 -0.076 0.000 1.369 31 L HN -0.010 nan 8.230 nan 0.000 0.538 32 I N -0.037 120.473 120.570 -0.100 0.000 3.196 32 I HA 0.006 4.174 4.170 -0.002 0.000 0.248 32 I C 2.315 178.318 176.117 -0.190 0.000 1.105 32 I CA 0.746 61.974 61.300 -0.120 0.000 1.482 32 I CB -0.809 36.902 38.000 -0.482 0.000 1.400 32 I HN 0.092 nan 8.210 nan 0.000 0.464 33 L N 1.301 122.361 121.223 -0.272 0.000 2.129 33 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 33 L C -0.379 176.300 176.870 -0.319 0.000 1.087 33 L CA 1.715 56.401 54.840 -0.256 0.000 0.757 33 L CB -1.918 40.007 42.059 -0.224 0.000 0.896 33 L HN 0.193 nan 8.230 nan 0.000 0.434 34 P HA -0.142 nan 4.420 nan 0.000 0.223 34 P C 0.671 177.458 177.300 -0.856 0.000 1.151 34 P CA 1.392 64.059 63.100 -0.720 0.000 0.787 34 P CB 0.033 31.099 31.700 -1.057 0.000 0.788 35 Y N -2.273 117.834 120.300 -0.322 0.000 2.442 35 Y HA 0.296 4.845 4.550 -0.002 0.000 0.250 35 Y C 0.967 176.603 175.900 -0.440 0.000 1.113 35 Y CA -0.315 57.552 58.100 -0.389 0.000 1.273 35 Y CB 0.270 38.419 38.460 -0.518 0.000 1.138 35 Y HN -0.221 nan 8.280 nan 0.000 0.522 36 L N 0.544 121.594 121.223 -0.288 0.000 2.365 36 L HA 0.362 4.701 4.340 -0.002 0.000 0.273 36 L C -1.121 175.660 176.870 -0.149 0.000 1.000 36 L CA -0.943 53.749 54.840 -0.247 0.000 0.819 36 L CB 1.892 43.785 42.059 -0.276 0.000 1.284 36 L HN -0.138 nan 8.230 nan 0.000 0.418 37 D N 2.721 123.057 120.400 -0.106 0.000 2.500 37 D HA 0.320 4.958 4.640 -0.002 0.000 0.219 37 D C -1.078 175.191 176.300 -0.053 0.000 1.137 37 D CA 0.031 53.989 54.000 -0.070 0.000 0.946 37 D CB 1.070 41.839 40.800 -0.050 0.000 1.022 37 D HN 0.165 nan 8.370 nan 0.000 0.518 38 V N 3.024 122.909 119.914 -0.047 0.000 2.680 38 V HA 0.427 4.546 4.120 -0.002 0.000 0.309 38 V C -1.128 174.962 176.094 -0.006 0.000 1.052 38 V CA -0.936 61.354 62.300 -0.017 0.000 0.908 38 V CB 2.151 33.980 31.823 0.010 0.000 1.001 38 V HN 0.416 nan 8.190 nan 0.000 0.431 39 D N 5.664 126.060 120.400 -0.007 0.000 2.396 39 D HA 0.341 4.979 4.640 -0.002 0.000 0.225 39 D C -0.578 175.718 176.300 -0.008 0.000 1.121 39 D CA 0.035 54.026 54.000 -0.016 0.000 0.853 39 D CB 0.538 41.317 40.800 -0.036 0.000 1.043 39 D HN 0.505 nan 8.370 nan 0.000 0.500 40 L N 4.391 125.636 121.223 0.036 0.000 2.257 40 L HA 0.320 4.658 4.340 -0.002 0.000 0.290 40 L C 0.609 177.532 176.870 0.088 0.000 1.044 40 L CA -0.758 54.140 54.840 0.096 0.000 0.810 40 L CB 0.961 43.133 42.059 0.189 0.000 1.193 40 L HN 0.085 nan 8.230 nan 0.000 0.425 41 K N 4.234 124.675 120.400 0.069 0.000 2.183 41 K HA 0.125 4.444 4.320 -0.002 0.000 0.272 41 K C -0.692 176.031 176.600 0.204 0.000 1.113 41 K CA -0.313 56.026 56.287 0.087 0.000 0.949 41 K CB 0.153 32.708 32.500 0.092 0.000 1.365 41 K HN 0.321 nan 8.250 nan 0.000 0.420 42 Y N 2.656 122.941 120.300 -0.025 0.000 2.377 42 Y HA 0.077 4.625 4.550 -0.002 0.000 0.330 42 Y C -0.944 174.839 175.900 -0.195 0.000 1.108 42 Y CA -0.083 58.021 58.100 0.006 0.000 1.308 42 Y CB 0.431 38.897 38.460 0.009 0.000 1.216 42 Y HN 0.364 nan 8.280 nan 0.000 0.518 43 Y N 4.633 124.617 120.300 -0.526 0.000 2.329 43 Y HA 0.192 4.741 4.550 -0.002 0.000 0.328 43 Y C -0.566 174.898 175.900 -0.727 0.000 0.992 43 Y CA -1.402 56.429 58.100 -0.450 0.000 1.151 43 Y CB 1.106 39.427 38.460 -0.231 0.000 1.150 43 Y HN 0.548 nan 8.280 nan 0.000 0.450 44 D N 4.262 124.336 120.400 -0.543 0.000 2.325 44 D HA 0.200 4.839 4.640 -0.002 0.000 0.251 44 D C 0.003 176.174 176.300 -0.214 0.000 1.196 44 D CA 0.228 53.993 54.000 -0.391 0.000 0.866 44 D CB 0.963 41.700 40.800 -0.105 0.000 1.101 44 D HN 0.660 nan 8.370 nan 0.000 0.476 45 L N 3.140 124.228 121.223 -0.225 0.000 2.928 45 L HA 0.091 4.430 4.340 -0.002 0.000 0.246 45 L C 0.923 177.673 176.870 -0.201 0.000 1.239 45 L CA -0.308 54.412 54.840 -0.200 0.000 1.035 45 L CB -0.169 41.766 42.059 -0.206 0.000 1.360 45 L HN 0.281 nan 8.230 nan 0.000 0.529 46 S N -0.653 114.940 115.700 -0.179 0.000 2.589 46 S HA 0.062 4.531 4.470 -0.002 0.000 0.265 46 S C 1.602 176.070 174.600 -0.220 0.000 1.342 46 S CA -0.223 57.865 58.200 -0.186 0.000 1.005 46 S CB 1.576 64.699 63.200 -0.129 0.000 0.909 46 S HN 0.147 nan 8.310 nan 0.000 0.555 47 V N -0.852 118.882 119.914 -0.301 0.000 2.469 47 V HA -0.154 3.964 4.120 -0.002 0.000 0.251 47 V C 1.950 177.888 176.094 -0.260 0.000 1.064 47 V CA 2.035 64.127 62.300 -0.348 0.000 1.066 47 V CB -1.436 29.989 31.823 -0.662 0.000 0.667 47 V HN 0.823 nan 8.190 nan 0.000 0.461 48 E N 1.338 121.411 120.200 -0.212 0.000 2.072 48 E HA -0.095 4.253 4.350 -0.002 0.000 0.190 48 E C 2.468 179.027 176.600 -0.069 0.000 0.982 48 E CA 1.554 57.907 56.400 -0.078 0.000 0.803 48 E CB -0.621 29.080 29.700 0.002 0.000 0.755 48 E HN 0.670 nan 8.360 nan 0.000 0.453 49 S N 0.086 115.730 115.700 -0.092 0.000 2.368 49 S HA -0.137 4.331 4.470 -0.002 0.000 0.224 49 S C 1.950 176.460 174.600 -0.150 0.000 1.029 49 S CA 1.065 59.213 58.200 -0.087 0.000 0.988 49 S CB -0.019 63.132 63.200 -0.082 0.000 0.838 49 S HN 0.100 nan 8.310 nan 0.000 0.462 50 R N 0.769 121.133 120.500 -0.227 0.000 2.073 50 R HA -0.073 4.265 4.340 -0.002 0.000 0.234 50 R C 2.292 178.291 176.300 -0.502 0.000 1.134 50 R CA 1.704 57.573 56.100 -0.385 0.000 0.952 50 R CB -0.506 29.528 30.300 -0.445 0.000 0.850 50 R HN 0.556 nan 8.270 nan 0.000 0.433 51 D N 0.317 120.536 120.400 -0.303 0.000 2.144 51 D HA -0.138 4.501 4.640 -0.002 0.000 0.199 51 D C 1.314 177.641 176.300 0.046 0.000 0.984 51 D CA 1.300 55.284 54.000 -0.026 0.000 0.834 51 D CB 0.126 41.039 40.800 0.189 0.000 0.955 51 D HN 0.255 nan 8.370 nan 0.000 0.465 52 A N -0.147 122.671 122.820 -0.004 0.000 2.239 52 A HA -0.014 4.305 4.320 -0.002 0.000 0.209 52 A C 1.739 179.323 177.584 -0.000 0.000 1.171 52 A CA 1.570 53.630 52.037 0.040 0.000 0.768 52 A CB -0.264 18.752 19.000 0.028 0.000 0.790 52 A HN 0.404 nan 8.150 nan 0.000 0.478 53 T N -6.121 108.381 114.554 -0.087 0.000 3.087 53 T HA 0.265 4.613 4.350 -0.002 0.000 0.283 53 T C 0.423 175.018 174.700 -0.175 0.000 0.956 53 T CA 0.761 62.800 62.100 -0.102 0.000 0.894 53 T CB -0.312 68.486 68.868 -0.117 0.000 1.160 53 T HN 0.613 nan 8.240 nan 0.000 0.532 54 S N 1.928 117.462 115.700 -0.277 0.000 3.749 54 S HA -0.138 4.331 4.470 -0.002 0.000 0.348 54 S C 0.301 174.366 174.600 -0.892 0.000 1.045 54 S CA 0.877 58.795 58.200 -0.470 0.000 1.051 54 S CB -2.294 60.923 63.200 0.028 0.000 0.898 54 S HN 0.966 nan 8.310 nan 0.000 0.472 55 D N -0.442 119.322 120.400 -1.060 0.000 2.837 55 D HA -0.197 4.442 4.640 -0.002 0.000 0.230 55 D C 0.697 176.794 176.300 -0.340 0.000 1.152 55 D CA 1.835 55.393 54.000 -0.736 0.000 0.736 55 D CB -0.632 39.729 40.800 -0.732 0.000 1.084 55 D HN 0.769 nan 8.370 nan 0.000 0.429 56 K N -0.236 120.010 120.400 -0.257 0.000 2.128 56 K HA -0.050 4.269 4.320 -0.002 0.000 0.202 56 K C 2.119 178.666 176.600 -0.088 0.000 1.050 56 K CA 1.040 57.251 56.287 -0.127 0.000 0.966 56 K CB 0.044 32.494 32.500 -0.083 0.000 0.759 56 K HN 0.311 nan 8.250 nan 0.000 0.454 57 I N 0.995 121.514 120.570 -0.085 0.000 2.335 57 I HA -0.201 3.967 4.170 -0.002 0.000 0.251 57 I C 1.957 178.039 176.117 -0.059 0.000 1.129 57 I CA 1.403 62.701 61.300 -0.004 0.000 1.402 57 I CB -1.398 36.607 38.000 0.007 0.000 1.069 57 I HN 0.002 nan 8.210 nan 0.000 0.424 58 T N 0.604 115.083 114.554 -0.124 0.000 2.652 58 T HA -0.243 4.106 4.350 -0.002 0.000 0.267 58 T C 1.898 176.516 174.700 -0.136 0.000 1.039 58 T CA 2.063 64.078 62.100 -0.142 0.000 1.153 58 T CB -0.399 68.382 68.868 -0.146 0.000 0.863 58 T HN 0.522 nan 8.240 nan 0.000 0.428 59 Q N 0.480 120.217 119.800 -0.106 0.000 2.119 59 Q HA -0.117 4.222 4.340 -0.002 0.000 0.201 59 Q C 2.165 178.101 176.000 -0.107 0.000 0.972 59 Q CA 1.260 57.010 55.803 -0.089 0.000 0.847 59 Q CB -0.141 28.563 28.738 -0.056 0.000 0.903 59 Q HN 0.449 nan 8.270 nan 0.000 0.433 60 D N 0.472 120.819 120.400 -0.089 0.000 2.144 60 D HA -0.119 4.520 4.640 -0.002 0.000 0.199 60 D C 1.744 177.818 176.300 -0.377 0.000 0.984 60 D CA 1.293 55.247 54.000 -0.077 0.000 0.834 60 D CB -0.169 40.705 40.800 0.123 0.000 0.955 60 D HN 0.266 nan 8.370 nan 0.000 0.465 61 A N 1.046 123.537 122.820 -0.549 0.000 1.873 61 A HA -0.009 4.310 4.320 -0.002 0.000 0.215 61 A C 2.323 179.619 177.584 -0.479 0.000 1.186 61 A CA 2.094 53.586 52.037 -0.908 0.000 0.616 61 A CB -0.746 17.925 19.000 -0.548 0.000 0.823 61 A HN 0.224 nan 8.150 nan 0.000 0.442 62 A N -0.369 122.284 122.820 -0.278 0.000 1.908 62 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 62 A C 1.956 179.456 177.584 -0.141 0.000 1.181 62 A CA 1.766 53.700 52.037 -0.171 0.000 0.627 62 A CB -0.434 18.494 19.000 -0.121 0.000 0.818 62 A HN 0.469 nan 8.150 nan 0.000 0.445 63 E N -0.046 120.068 120.200 -0.143 0.000 2.051 63 E HA -0.141 4.207 4.350 -0.002 0.000 0.192 63 E C 2.402 178.955 176.600 -0.079 0.000 0.991 63 E CA 1.280 57.625 56.400 -0.092 0.000 0.799 63 E CB -0.707 28.953 29.700 -0.066 0.000 0.748 63 E HN 0.567 nan 8.360 nan 0.000 0.449 64 A N 1.353 124.101 122.820 -0.119 0.000 1.908 64 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 64 A C 2.358 179.994 177.584 0.086 0.000 1.181 64 A CA 1.268 53.320 52.037 0.024 0.000 0.627 64 A CB -0.734 18.231 19.000 -0.058 0.000 0.818 64 A HN 0.188 nan 8.150 nan 0.000 0.445 65 I N -0.728 119.825 120.570 -0.030 0.000 2.226 65 I HA -0.250 3.918 4.170 -0.002 0.000 0.245 65 I C 2.511 178.646 176.117 0.030 0.000 1.100 65 I CA 1.834 63.145 61.300 0.018 0.000 1.374 65 I CB -0.169 37.808 38.000 -0.038 0.000 1.057 65 I HN 0.256 nan 8.210 nan 0.000 0.413 66 K N 1.644 122.034 120.400 -0.017 0.000 2.148 66 K HA -0.194 4.125 4.320 -0.002 0.000 0.204 66 K C 1.967 178.543 176.600 -0.041 0.000 1.050 66 K CA 1.521 57.792 56.287 -0.027 0.000 0.942 66 K CB -0.194 32.279 32.500 -0.045 0.000 0.724 66 K HN 0.163 nan 8.250 nan 0.000 0.446 67 K N -1.142 119.215 120.400 -0.072 0.000 2.031 67 K HA -0.118 4.201 4.320 -0.002 0.000 0.205 67 K C 1.403 177.842 176.600 -0.268 0.000 1.049 67 K CA 1.476 57.633 56.287 -0.215 0.000 0.939 67 K CB -0.149 32.138 32.500 -0.355 0.000 0.717 67 K HN 0.198 nan 8.250 nan 0.000 0.438 68 Y N -0.157 120.158 120.300 0.026 0.000 2.497 68 Y HA 0.261 4.809 4.550 -0.002 0.000 0.265 68 Y C 0.675 176.605 175.900 0.050 0.000 1.111 68 Y CA 0.245 58.369 58.100 0.040 0.000 1.288 68 Y CB 0.883 39.374 38.460 0.051 0.000 1.082 68 Y HN 0.283 nan 8.280 nan 0.000 0.536 69 G N 0.675 109.579 108.800 0.173 0.000 2.981 69 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.686 69 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.686 69 G C -0.719 174.290 174.900 0.181 0.000 1.068 69 G CA -0.670 44.526 45.100 0.159 0.000 0.806 69 G HN 0.617 nan 8.290 nan 0.000 0.568 70 V N 0.070 120.097 119.914 0.189 0.000 3.346 70 V HA 0.286 4.404 4.120 -0.002 0.000 0.477 70 V C 0.969 177.110 176.094 0.079 0.000 0.682 70 V CA 1.325 63.717 62.300 0.153 0.000 2.016 70 V CB -0.980 30.910 31.823 0.111 0.000 2.468 70 V HN 2.623 nan 8.190 nan 0.000 0.500 71 G N 4.813 113.639 108.800 0.044 0.000 2.571 71 G HA2 0.844 4.803 3.960 -0.002 0.000 0.304 71 G HA3 0.844 4.803 3.960 -0.002 0.000 0.304 71 G C -1.101 173.763 174.900 -0.060 0.000 1.314 71 G CA -0.924 44.168 45.100 -0.013 0.000 0.975 71 G HN 0.836 nan 8.290 nan 0.000 0.485 72 I N 1.321 121.816 120.570 -0.124 0.000 2.411 72 I HA 0.376 4.545 4.170 -0.002 0.000 0.284 72 I C -0.110 175.978 176.117 -0.049 0.000 1.012 72 I CA -0.649 60.533 61.300 -0.197 0.000 1.119 72 I CB 2.007 39.625 38.000 -0.637 0.000 1.261 72 I HN 0.291 nan 8.210 nan 0.000 0.448 73 K N 5.706 126.071 120.400 -0.060 0.000 2.207 73 K HA 0.536 4.854 4.320 -0.002 0.000 0.255 73 K C -1.064 175.236 176.600 -0.501 0.000 0.941 73 K CA -0.484 55.660 56.287 -0.239 0.000 0.825 73 K CB 2.236 34.614 32.500 -0.203 0.000 1.119 73 K HN 0.710 nan 8.250 nan 0.000 0.430 74 C N 3.319 122.004 119.300 -1.024 0.000 2.405 74 C HA 0.667 5.126 4.460 -0.002 0.000 0.365 74 C C 0.554 175.245 174.990 -0.499 0.000 1.233 74 C CA -0.515 57.835 59.018 -1.114 0.000 2.230 74 C CB -0.128 26.604 27.740 -1.680 0.000 2.443 74 C HN 0.922 nan 8.230 nan 0.000 0.556 75 A N 4.495 127.141 122.820 -0.289 0.000 2.587 75 A HA 0.468 4.787 4.320 -0.002 0.000 0.233 75 A C 0.615 178.079 177.584 -0.200 0.000 1.049 75 A CA 0.984 52.911 52.037 -0.183 0.000 0.754 75 A CB -0.151 18.808 19.000 -0.067 0.000 0.977 75 A HN 1.282 nan 8.150 nan 0.000 0.509 76 T N 0.082 114.535 114.554 -0.167 0.000 2.907 76 T HA 0.659 5.008 4.350 -0.002 0.000 0.292 76 T C -0.216 174.414 174.700 -0.117 0.000 1.043 76 T CA -0.651 61.351 62.100 -0.163 0.000 1.003 76 T CB 0.937 69.703 68.868 -0.171 0.000 1.084 76 T HN 0.430 nan 8.240 nan 0.000 0.483 77 I N 1.999 122.496 120.570 -0.121 0.000 2.471 77 I HA 0.199 4.368 4.170 -0.002 0.000 0.286 77 I C 0.438 176.522 176.117 -0.056 0.000 1.079 77 I CA -0.267 60.986 61.300 -0.079 0.000 1.398 77 I CB 1.010 38.952 38.000 -0.098 0.000 1.403 77 I HN 0.681 nan 8.210 nan 0.000 0.530 78 T N 8.191 122.732 114.554 -0.021 0.000 2.891 78 T HA 0.235 4.583 4.350 -0.002 0.000 0.315 78 T C -2.095 172.622 174.700 0.028 0.000 1.054 78 T CA -1.139 60.962 62.100 0.001 0.000 0.958 78 T CB 0.218 69.085 68.868 -0.001 0.000 1.008 78 T HN 0.423 nan 8.240 nan 0.000 0.521 79 P HA 0.101 nan 4.420 nan 0.000 0.265 79 P C -0.630 176.702 177.300 0.052 0.000 1.187 79 P CA 0.046 63.186 63.100 0.067 0.000 0.766 79 P CB 0.859 32.618 31.700 0.098 0.000 0.820 80 D N 0.937 121.370 120.400 0.055 0.000 2.831 80 D HA 0.152 4.790 4.640 -0.002 0.000 0.240 80 D C 0.972 177.290 176.300 0.031 0.000 1.183 80 D CA -0.260 53.762 54.000 0.037 0.000 1.079 80 D CB -0.198 40.626 40.800 0.040 0.000 1.262 80 D HN 0.227 nan 8.370 nan 0.000 0.634 81 E N -0.159 120.056 120.200 0.025 0.000 2.046 81 E HA 0.045 4.394 4.350 -0.002 0.000 0.190 81 E C 1.930 178.548 176.600 0.030 0.000 0.982 81 E CA 1.859 58.270 56.400 0.018 0.000 0.800 81 E CB -0.655 29.052 29.700 0.012 0.000 0.756 81 E HN 0.468 nan 8.360 nan 0.000 0.449 82 A N 0.431 123.276 122.820 0.040 0.000 2.067 82 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 82 A C 1.925 179.556 177.584 0.079 0.000 1.158 82 A CA 0.914 52.979 52.037 0.047 0.000 0.661 82 A CB -0.308 18.719 19.000 0.044 0.000 0.801 82 A HN 0.045 nan 8.150 nan 0.000 0.452 83 R N -0.265 120.306 120.500 0.118 0.000 2.161 83 R HA -0.040 4.299 4.340 -0.002 0.000 0.213 83 R C 2.097 178.541 176.300 0.240 0.000 1.055 83 R CA 1.425 57.662 56.100 0.230 0.000 0.996 83 R CB -1.100 29.330 30.300 0.217 0.000 0.901 83 R HN 0.622 nan 8.270 nan 0.000 0.456 84 V N -0.928 119.057 119.914 0.118 0.000 2.667 84 V HA -0.047 4.071 4.120 -0.002 0.000 0.252 84 V C 2.110 178.246 176.094 0.071 0.000 1.065 84 V CA 1.547 63.894 62.300 0.077 0.000 1.083 84 V CB -0.419 31.406 31.823 0.003 0.000 0.692 84 V HN 0.084 nan 8.190 nan 0.000 0.468 85 K N 0.018 120.450 120.400 0.053 0.000 2.314 85 K HA -0.000 4.318 4.320 -0.002 0.000 0.198 85 K C 2.229 178.823 176.600 -0.010 0.000 1.045 85 K CA 0.838 57.137 56.287 0.019 0.000 0.988 85 K CB 0.051 32.555 32.500 0.007 0.000 0.783 85 K HN 0.654 nan 8.250 nan 0.000 0.484 86 E N -0.540 119.646 120.200 -0.022 0.000 2.076 86 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 86 E C 0.568 176.945 176.600 -0.372 0.000 0.979 86 E CA 0.939 57.203 56.400 -0.228 0.000 0.807 86 E CB 0.180 29.674 29.700 -0.344 0.000 0.761 86 E HN 0.280 nan 8.360 nan 0.000 0.454 87 F N 0.348 120.314 119.950 0.026 0.000 2.682 87 F HA 0.285 4.811 4.527 -0.002 0.000 0.308 87 F C 0.093 175.892 175.800 -0.002 0.000 1.093 87 F CA -0.335 57.680 58.000 0.024 0.000 1.244 87 F CB 0.461 39.484 39.000 0.039 0.000 1.052 87 F HN -0.145 nan 8.300 nan 0.000 0.573 88 N N 1.689 120.463 118.700 0.124 0.000 2.746 88 N HA -0.179 4.560 4.740 -0.002 0.000 0.250 88 N C -0.674 174.827 175.510 -0.015 0.000 1.055 88 N CA 0.323 53.395 53.050 0.038 0.000 0.699 88 N CB -1.599 36.897 38.487 0.014 0.000 0.919 88 N HN 0.300 nan 8.380 nan 0.000 0.548 89 L N 1.035 122.280 121.223 0.036 0.000 2.416 89 L HA 0.113 4.451 4.340 -0.002 0.000 0.272 89 L C 2.052 178.878 176.870 -0.073 0.000 1.161 89 L CA -0.504 54.343 54.840 0.013 0.000 0.845 89 L CB 0.454 42.556 42.059 0.072 0.000 1.119 89 L HN 0.208 nan 8.230 nan 0.000 0.464 90 H N 2.878 121.990 119.070 0.070 0.000 2.545 90 H HA 0.023 4.578 4.556 -0.002 0.000 0.282 90 H C -0.047 175.145 175.328 -0.228 0.000 1.020 90 H CA 0.616 56.654 56.048 -0.017 0.000 1.243 90 H CB -0.007 29.813 29.762 0.097 0.000 1.377 90 H HN 0.478 nan 8.280 nan 0.000 0.581 91 K N -0.956 119.212 120.400 -0.387 0.000 2.703 91 K HA 0.057 4.376 4.320 -0.002 0.000 0.285 91 K C -0.948 175.162 176.600 -0.815 0.000 1.014 91 K CA -0.663 55.264 56.287 -0.600 0.000 0.858 91 K CB 0.827 32.879 32.500 -0.747 0.000 1.467 91 K HN -0.043 nan 8.250 nan 0.000 0.383 92 M N 2.506 121.816 119.600 -0.484 0.000 2.821 92 M HA 0.171 4.650 4.480 -0.002 0.000 0.305 92 M C -1.086 175.057 176.300 -0.262 0.000 1.466 92 M CA -0.368 54.748 55.300 -0.306 0.000 1.526 92 M CB -0.273 32.246 32.600 -0.135 0.000 1.321 92 M HN 0.447 nan 8.290 nan 0.000 0.492 93 W N 4.531 125.833 121.300 0.003 0.000 2.187 93 W HA 0.084 4.743 4.660 -0.002 0.000 0.348 93 W C 0.439 176.950 176.519 -0.013 0.000 1.282 93 W CA -0.434 56.907 57.345 -0.007 0.000 1.271 93 W CB 0.204 29.650 29.460 -0.022 0.000 1.170 93 W HN 0.407 nan 8.180 nan 0.000 0.583 94 K N 1.280 121.830 120.400 0.249 0.000 2.098 94 K HA 0.229 4.548 4.320 -0.002 0.000 0.257 94 K C 0.271 176.923 176.600 0.087 0.000 0.999 94 K CA -0.863 55.498 56.287 0.124 0.000 0.924 94 K CB 1.054 33.612 32.500 0.096 0.000 1.028 94 K HN 0.364 nan 8.250 nan 0.000 0.466 95 S N 2.699 118.423 115.700 0.041 0.000 2.596 95 S HA 0.001 4.470 4.470 -0.002 0.000 0.298 95 S C -1.209 173.378 174.600 -0.021 0.000 1.255 95 S CA -1.255 56.947 58.200 0.003 0.000 1.083 95 S CB 0.257 63.449 63.200 -0.014 0.000 0.837 95 S HN 0.406 nan 8.310 nan 0.000 0.499 96 P HA -0.135 nan 4.420 nan 0.000 0.218 96 P C 1.014 178.264 177.300 -0.083 0.000 1.149 96 P CA 1.051 64.106 63.100 -0.075 0.000 0.817 96 P CB -0.006 31.630 31.700 -0.108 0.000 0.785 97 N N 0.354 119.003 118.700 -0.085 0.000 2.069 97 N HA -0.119 4.620 4.740 -0.002 0.000 0.191 97 N C 2.194 177.650 175.510 -0.090 0.000 1.031 97 N CA 1.863 54.856 53.050 -0.094 0.000 0.852 97 N CB -1.021 37.407 38.487 -0.098 0.000 1.018 97 N HN 0.214 nan 8.380 nan 0.000 0.423 98 G N 0.629 109.383 108.800 -0.077 0.000 2.421 98 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.216 98 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.216 98 G C 1.615 176.484 174.900 -0.052 0.000 1.171 98 G CA 1.423 46.479 45.100 -0.074 0.000 0.775 98 G HN 0.259 nan 8.290 nan 0.000 0.543 99 T N 1.412 115.942 114.554 -0.039 0.000 2.684 99 T HA -0.083 4.266 4.350 -0.002 0.000 0.267 99 T C 2.382 177.055 174.700 -0.045 0.000 1.036 99 T CA 1.164 63.245 62.100 -0.031 0.000 1.148 99 T CB -0.172 68.677 68.868 -0.032 0.000 0.863 99 T HN 0.249 nan 8.240 nan 0.000 0.436 100 I N 0.565 121.095 120.570 -0.067 0.000 2.202 100 I HA -0.147 4.021 4.170 -0.002 0.000 0.242 100 I C 2.888 178.968 176.117 -0.062 0.000 1.091 100 I CA 1.162 62.417 61.300 -0.075 0.000 1.368 100 I CB -0.435 37.508 38.000 -0.094 0.000 1.058 100 I HN 0.141 nan 8.210 nan 0.000 0.410 101 R N 1.590 122.048 120.500 -0.070 0.000 2.096 101 R HA -0.219 4.120 4.340 -0.002 0.000 0.240 101 R C 1.841 178.121 176.300 -0.033 0.000 1.139 101 R CA 2.348 58.403 56.100 -0.075 0.000 0.952 101 R CB -0.436 29.788 30.300 -0.125 0.000 0.854 101 R HN 0.502 nan 8.270 nan 0.000 0.436 102 N N -0.210 118.485 118.700 -0.009 0.000 2.270 102 N HA -0.070 4.668 4.740 -0.002 0.000 0.181 102 N C 1.877 177.410 175.510 0.038 0.000 1.016 102 N CA 0.954 54.045 53.050 0.067 0.000 0.870 102 N CB 0.015 38.550 38.487 0.079 0.000 0.979 102 N HN 0.253 nan 8.380 nan 0.000 0.431 103 I N 0.901 121.471 120.570 -0.000 0.000 2.353 103 I HA -0.185 3.984 4.170 -0.002 0.000 0.248 103 I C 1.805 177.913 176.117 -0.016 0.000 1.119 103 I CA 0.938 62.230 61.300 -0.014 0.000 1.417 103 I CB -0.024 37.955 38.000 -0.035 0.000 1.078 103 I HN 0.138 nan 8.210 nan 0.000 0.421 104 L N 0.307 121.517 121.223 -0.021 0.000 2.240 104 L HA 0.086 4.424 4.340 -0.002 0.000 0.211 104 L C 1.544 178.411 176.870 -0.005 0.000 1.106 104 L CA 0.702 55.527 54.840 -0.025 0.000 0.793 104 L CB -0.711 41.325 42.059 -0.039 0.000 0.927 104 L HN 0.480 nan 8.230 nan 0.000 0.446 105 G N 0.472 109.289 108.800 0.028 0.000 2.221 105 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.265 105 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.265 105 G C 0.366 175.314 174.900 0.080 0.000 1.041 105 G CA 0.133 45.281 45.100 0.080 0.000 0.807 105 G HN 0.536 nan 8.290 nan 0.000 0.502 106 G N -1.756 107.066 108.800 0.037 0.000 2.820 106 G HA2 0.775 4.734 3.960 -0.002 0.000 0.291 106 G HA3 0.775 4.734 3.960 -0.002 0.000 0.291 106 G C -0.369 174.539 174.900 0.013 0.000 1.323 106 G CA 0.159 45.279 45.100 0.032 0.000 1.055 106 G HN 0.552 nan 8.290 nan 0.000 0.520 107 T N -0.131 114.445 114.554 0.038 0.000 2.855 107 T HA 0.499 4.848 4.350 -0.002 0.000 0.281 107 T C -0.213 174.372 174.700 -0.191 0.000 1.007 107 T CA -0.239 61.806 62.100 -0.093 0.000 1.009 107 T CB 1.767 70.621 68.868 -0.024 0.000 0.983 107 T HN 0.297 nan 8.240 nan 0.000 0.455 108 V N 3.644 123.360 119.914 -0.329 0.000 2.481 108 V HA 0.511 4.629 4.120 -0.002 0.000 0.286 108 V C -0.810 175.013 176.094 -0.452 0.000 1.042 108 V CA -0.579 61.578 62.300 -0.240 0.000 0.928 108 V CB 0.591 32.305 31.823 -0.181 0.000 0.986 108 V HN 0.753 nan 8.190 nan 0.000 0.462 109 F N 3.548 123.506 119.950 0.013 0.000 2.493 109 F HA 0.591 5.117 4.527 -0.002 0.000 0.329 109 F C 0.551 176.337 175.800 -0.023 0.000 1.126 109 F CA -0.690 57.318 58.000 0.013 0.000 0.937 109 F CB 1.590 40.612 39.000 0.036 0.000 1.146 109 F HN 0.278 nan 8.300 nan 0.000 0.442 110 R N 2.212 122.760 120.500 0.079 0.000 2.265 110 R HA 0.358 4.697 4.340 -0.002 0.000 0.319 110 R C -0.637 175.638 176.300 -0.042 0.000 1.006 110 R CA -0.552 55.545 56.100 -0.004 0.000 0.880 110 R CB 1.512 31.781 30.300 -0.051 0.000 1.077 110 R HN 0.640 nan 8.270 nan 0.000 0.454 111 E N 5.255 125.406 120.200 -0.082 0.000 2.216 111 E HA 0.301 4.650 4.350 -0.002 0.000 0.260 111 E C -2.464 173.981 176.600 -0.259 0.000 0.880 111 E CA -2.352 53.947 56.400 -0.169 0.000 0.765 111 E CB 1.850 31.492 29.700 -0.097 0.000 1.174 111 E HN 0.272 nan 8.360 nan 0.000 0.417 112 P HA 0.159 nan 4.420 nan 0.000 0.275 112 P C -0.362 176.691 177.300 -0.412 0.000 1.227 112 P CA -0.415 62.369 63.100 -0.526 0.000 0.781 112 P CB 0.990 32.012 31.700 -1.130 0.000 0.906 113 I N 3.186 123.577 120.570 -0.299 0.000 2.365 113 I HA 0.189 4.358 4.170 -0.002 0.000 0.291 113 I C 0.452 176.495 176.117 -0.123 0.000 1.004 113 I CA -0.748 60.392 61.300 -0.267 0.000 1.311 113 I CB 1.165 38.895 38.000 -0.450 0.000 1.401 113 I HN 0.080 nan 8.210 nan 0.000 0.491 114 V N 7.784 127.670 119.914 -0.046 0.000 2.370 114 V HA 0.437 4.556 4.120 -0.002 0.000 0.283 114 V C 0.200 176.322 176.094 0.047 0.000 1.023 114 V CA -0.485 61.852 62.300 0.061 0.000 0.857 114 V CB 1.789 33.687 31.823 0.125 0.000 0.985 114 V HN 0.416 nan 8.190 nan 0.000 0.443 115 I N 7.165 127.768 120.570 0.055 0.000 2.390 115 I HA 0.298 4.466 4.170 -0.002 0.000 0.283 115 I C -1.605 174.547 176.117 0.058 0.000 1.016 115 I CA -1.869 59.462 61.300 0.052 0.000 1.151 115 I CB 2.105 40.131 38.000 0.043 0.000 1.293 115 I HN 0.410 nan 8.210 nan 0.000 0.458 116 P HA -0.247 nan 4.420 nan 0.000 0.219 116 P C 1.614 178.940 177.300 0.043 0.000 1.158 116 P CA 1.524 64.655 63.100 0.052 0.000 0.895 116 P CB 0.084 31.812 31.700 0.047 0.000 0.792 117 R N -0.869 119.656 120.500 0.042 0.000 2.159 117 R HA -0.095 4.243 4.340 -0.002 0.000 0.237 117 R C 0.296 176.616 176.300 0.034 0.000 1.131 117 R CA 0.860 56.983 56.100 0.038 0.000 0.982 117 R CB -0.311 30.015 30.300 0.043 0.000 0.868 117 R HN 0.116 nan 8.270 nan 0.000 0.453 118 I N 2.751 123.343 120.570 0.037 0.000 2.291 118 I HA 0.268 4.437 4.170 -0.002 0.000 0.290 118 I C -2.280 173.856 176.117 0.033 0.000 1.050 118 I CA -3.437 57.882 61.300 0.032 0.000 1.245 118 I CB 0.720 38.739 38.000 0.031 0.000 1.405 118 I HN -0.159 nan 8.210 nan 0.000 0.478 119 P HA 0.207 nan 4.420 nan 0.000 0.268 119 P C -0.295 177.002 177.300 -0.004 0.000 1.204 119 P CA -0.240 62.860 63.100 0.001 0.000 0.768 119 P CB 0.578 32.270 31.700 -0.012 0.000 0.842 120 R N 1.765 122.248 120.500 -0.028 0.000 2.500 120 R HA 0.347 4.686 4.340 -0.002 0.000 0.277 120 R C 1.414 177.634 176.300 -0.134 0.000 1.026 120 R CA -0.567 55.497 56.100 -0.060 0.000 1.058 120 R CB -0.136 30.095 30.300 -0.115 0.000 1.078 120 R HN 0.424 nan 8.270 nan 0.000 0.509 121 L N 0.568 121.700 121.223 -0.152 0.000 2.131 121 L HA -0.039 4.300 4.340 -0.002 0.000 0.210 121 L C 0.332 177.012 176.870 -0.316 0.000 1.092 121 L CA 0.981 55.709 54.840 -0.187 0.000 0.759 121 L CB 0.016 41.986 42.059 -0.149 0.000 0.903 121 L HN 0.242 nan 8.230 nan 0.000 0.435 122 V N 1.834 121.428 119.914 -0.534 0.000 2.247 122 V HA 0.111 4.229 4.120 -0.002 0.000 0.262 122 V C -1.015 174.746 176.094 -0.555 0.000 1.096 122 V CA -0.962 60.874 62.300 -0.772 0.000 0.895 122 V CB 0.576 31.352 31.823 -1.744 0.000 1.141 122 V HN 0.089 nan 8.190 nan 0.000 0.478 123 P HA -0.251 nan 4.420 nan 0.000 0.218 123 P C 1.469 178.691 177.300 -0.129 0.000 1.150 123 P CA 1.444 64.438 63.100 -0.177 0.000 0.841 123 P CB 0.370 31.993 31.700 -0.129 0.000 0.784 124 R N -1.715 118.686 120.500 -0.164 0.000 2.096 124 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 124 R C 0.722 177.077 176.300 0.091 0.000 1.127 124 R CA 0.532 56.606 56.100 -0.043 0.000 0.968 124 R CB -0.359 29.918 30.300 -0.038 0.000 0.861 124 R HN 0.245 nan 8.270 nan 0.000 0.440 125 W N 2.886 124.086 121.300 -0.167 0.000 2.692 125 W HA -0.019 4.640 4.660 -0.002 0.000 0.339 125 W C 0.880 177.321 176.519 -0.131 0.000 1.415 125 W CA -0.050 57.159 57.345 -0.227 0.000 1.389 125 W CB -0.421 28.672 29.460 -0.612 0.000 1.492 125 W HN 0.329 nan 8.180 nan 0.000 0.545 126 E N 1.028 121.337 120.200 0.182 0.000 2.514 126 E HA 0.114 4.462 4.350 -0.002 0.000 0.215 126 E C 0.322 177.015 176.600 0.154 0.000 0.946 126 E CA 0.006 56.493 56.400 0.146 0.000 1.038 126 E CB 0.484 30.246 29.700 0.103 0.000 1.069 126 E HN -0.025 nan 8.360 nan 0.000 0.503 127 K N 1.829 122.318 120.400 0.148 0.000 2.316 127 K HA 0.430 4.749 4.320 -0.002 0.000 0.251 127 K C -2.800 173.853 176.600 0.089 0.000 0.934 127 K CA -2.679 53.662 56.287 0.091 0.000 0.802 127 K CB 1.838 34.364 32.500 0.044 0.000 1.171 127 K HN -0.146 nan 8.250 nan 0.000 0.426 128 P HA 0.128 nan 4.420 nan 0.000 0.267 128 P C -0.477 176.622 177.300 -0.336 0.000 1.200 128 P CA 0.238 63.198 63.100 -0.234 0.000 0.772 128 P CB 0.404 31.957 31.700 -0.244 0.000 0.855 129 I N 3.819 124.109 120.570 -0.466 0.000 2.382 129 I HA 0.334 4.502 4.170 -0.002 0.000 0.285 129 I C 0.062 175.959 176.117 -0.367 0.000 1.007 129 I CA -0.542 60.409 61.300 -0.581 0.000 1.142 129 I CB 0.940 38.536 38.000 -0.673 0.000 1.289 129 I HN 0.120 nan 8.210 nan 0.000 0.453 130 I N 7.048 127.487 120.570 -0.219 0.000 2.331 130 I HA 0.385 4.554 4.170 -0.002 0.000 0.292 130 I C -0.164 175.993 176.117 0.067 0.000 0.998 130 I CA -0.405 60.858 61.300 -0.060 0.000 1.267 130 I CB 1.275 39.274 38.000 -0.001 0.000 1.386 130 I HN 0.388 nan 8.210 nan 0.000 0.476 131 I N 5.237 125.851 120.570 0.072 0.000 2.362 131 I HA 0.399 4.568 4.170 -0.002 0.000 0.289 131 I C 0.497 176.678 176.117 0.106 0.000 0.994 131 I CA -0.320 61.038 61.300 0.096 0.000 1.158 131 I CB 1.740 39.750 38.000 0.017 0.000 1.315 131 I HN 0.623 nan 8.210 nan 0.000 0.451 132 G N 5.908 114.791 108.800 0.138 0.000 2.370 132 G HA2 0.485 4.444 3.960 -0.002 0.000 0.317 132 G HA3 0.485 4.444 3.960 -0.002 0.000 0.317 132 G C -0.772 174.079 174.900 -0.081 0.000 1.162 132 G CA -0.578 44.402 45.100 -0.200 0.000 0.922 132 G HN 0.591 nan 8.290 nan 0.000 0.454 133 R N 1.540 121.887 120.500 -0.256 0.000 2.294 133 R HA 0.246 4.584 4.340 -0.002 0.000 0.319 133 R C -0.891 175.159 176.300 -0.417 0.000 0.984 133 R CA -0.826 55.126 56.100 -0.248 0.000 0.861 133 R CB 0.681 30.825 30.300 -0.261 0.000 1.104 133 R HN 0.620 nan 8.270 nan 0.000 0.451 134 H N 3.500 122.126 119.070 -0.740 0.000 3.109 134 H HA 0.242 4.796 4.556 -0.002 0.000 0.266 134 H C -0.548 174.474 175.328 -0.510 0.000 1.334 134 H CA -0.096 55.361 56.048 -0.985 0.000 1.456 134 H CB 0.518 29.482 29.762 -1.332 0.000 1.587 134 H HN 0.647 nan 8.280 nan 0.000 0.500 135 A N 5.397 127.802 122.820 -0.691 0.000 3.168 135 A HA 0.165 4.484 4.320 -0.002 0.000 0.260 135 A C 0.308 177.447 177.584 -0.741 0.000 1.598 135 A CA -0.240 51.404 52.037 -0.655 0.000 1.285 135 A CB -0.483 18.183 19.000 -0.556 0.000 1.149 135 A HN 0.877 nan 8.150 nan 0.000 0.630 136 H N -0.520 118.221 119.070 -0.548 0.000 2.545 136 H HA 0.221 4.776 4.556 -0.002 0.000 0.251 136 H C 1.477 176.698 175.328 -0.180 0.000 0.934 136 H CA 1.098 56.945 56.048 -0.336 0.000 1.116 136 H CB 0.758 30.308 29.762 -0.353 0.000 1.439 136 H HN 0.574 nan 8.280 nan 0.000 0.445 137 G N -0.474 108.293 108.800 -0.055 0.000 3.259 137 G HA2 0.296 4.254 3.960 -0.002 0.000 0.193 137 G HA3 0.296 4.254 3.960 -0.002 0.000 0.193 137 G C -0.635 174.217 174.900 -0.081 0.000 1.457 137 G CA 0.434 45.428 45.100 -0.176 0.000 0.771 137 G HN 0.183 nan 8.290 nan 0.000 0.765 138 D N -0.736 119.635 120.400 -0.050 0.000 3.287 138 D HA -0.221 4.418 4.640 -0.002 0.000 0.177 138 D C 1.755 178.028 176.300 -0.045 0.000 1.205 138 D CA 1.859 55.888 54.000 0.048 0.000 1.054 138 D CB -0.716 40.185 40.800 0.168 0.000 0.550 138 D HN 0.375 nan 8.370 nan 0.000 0.595 139 Q N -1.341 118.434 119.800 -0.042 0.000 2.226 139 Q HA -0.057 4.281 4.340 -0.002 0.000 0.204 139 Q C 1.773 177.594 176.000 -0.298 0.000 0.975 139 Q CA 1.318 56.987 55.803 -0.224 0.000 0.866 139 Q CB -0.222 28.279 28.738 -0.396 0.000 0.915 139 Q HN 0.549 nan 8.270 nan 0.000 0.440 140 Y N -0.057 120.213 120.300 -0.050 0.000 2.578 140 Y HA 0.077 4.625 4.550 -0.002 0.000 0.297 140 Y C 0.463 176.343 175.900 -0.034 0.000 1.176 140 Y CA 0.573 58.651 58.100 -0.035 0.000 1.315 140 Y CB 0.306 38.742 38.460 -0.039 0.000 1.031 140 Y HN -0.084 nan 8.280 nan 0.000 0.524 141 K N -0.611 119.800 120.400 0.018 0.000 2.932 141 K HA 0.447 4.766 4.320 -0.002 0.000 0.194 141 K C -0.143 176.476 176.600 0.032 0.000 1.132 141 K CA -0.116 56.194 56.287 0.038 0.000 1.071 141 K CB 0.616 33.141 32.500 0.041 0.000 0.727 141 K HN 0.037 nan 8.250 nan 0.000 0.441 142 A N 0.615 123.427 122.820 -0.014 0.000 2.252 142 A HA 0.578 4.897 4.320 -0.002 0.000 0.305 142 A C -0.050 177.556 177.584 0.038 0.000 1.097 142 A CA -0.054 51.987 52.037 0.007 0.000 0.849 142 A CB 0.638 19.602 19.000 -0.060 0.000 1.142 142 A HN 0.077 nan 8.150 nan 0.000 0.499 143 T N 1.968 116.554 114.554 0.053 0.000 2.770 143 T HA 0.521 4.870 4.350 -0.002 0.000 0.283 143 T C -1.077 173.634 174.700 0.019 0.000 0.988 143 T CA -0.474 61.653 62.100 0.045 0.000 0.957 143 T CB 0.654 69.562 68.868 0.066 0.000 0.930 143 T HN 0.754 nan 8.240 nan 0.000 0.443 144 D N 1.566 121.968 120.400 0.003 0.000 2.527 144 D HA 0.693 5.332 4.640 -0.002 0.000 0.233 144 D C -0.511 175.786 176.300 -0.006 0.000 1.063 144 D CA -0.609 53.387 54.000 -0.007 0.000 0.880 144 D CB 1.941 42.724 40.800 -0.029 0.000 1.457 144 D HN 0.549 nan 8.370 nan 0.000 0.475 145 T N -2.152 112.397 114.554 -0.008 0.000 2.739 145 T HA 0.526 4.875 4.350 -0.002 0.000 0.303 145 T C -0.485 174.199 174.700 -0.027 0.000 1.389 145 T CA -1.014 61.076 62.100 -0.017 0.000 1.001 145 T CB 0.621 69.478 68.868 -0.019 0.000 1.436 145 T HN 0.368 nan 8.240 nan 0.000 0.500 146 L N 0.786 121.985 121.223 -0.040 0.000 2.325 146 L HA 0.609 4.948 4.340 -0.002 0.000 0.279 146 L C -0.836 175.971 176.870 -0.105 0.000 1.054 146 L CA -1.165 53.642 54.840 -0.054 0.000 0.804 146 L CB 1.054 43.088 42.059 -0.041 0.000 1.200 146 L HN 0.524 nan 8.230 nan 0.000 0.436 147 I N 4.751 125.218 120.570 -0.171 0.000 2.328 147 I HA 0.246 4.415 4.170 -0.002 0.000 0.287 147 I C -1.278 174.715 176.117 -0.207 0.000 1.012 147 I CA -1.869 59.247 61.300 -0.307 0.000 1.195 147 I CB 1.356 38.885 38.000 -0.786 0.000 1.350 147 I HN 0.388 nan 8.210 nan 0.000 0.464 148 P HA -0.024 nan 4.420 nan 0.000 0.218 148 P C 0.550 177.809 177.300 -0.068 0.000 1.148 148 P CA 1.093 64.143 63.100 -0.083 0.000 0.822 148 P CB 0.721 32.382 31.700 -0.066 0.000 0.784 149 G N -1.499 107.246 108.800 -0.091 0.000 2.494 149 G HA2 0.398 4.356 3.960 -0.002 0.000 0.308 149 G HA3 0.398 4.356 3.960 -0.002 0.000 0.308 149 G C -3.330 171.553 174.900 -0.028 0.000 1.263 149 G CA -0.866 44.210 45.100 -0.040 0.000 0.840 149 G HN -0.219 nan 8.290 nan 0.000 0.479 150 P HA 0.464 nan 4.420 nan 0.000 0.265 150 P C 0.409 177.721 177.300 0.020 0.000 1.187 150 P CA 1.323 64.446 63.100 0.038 0.000 0.766 150 P CB 1.093 32.804 31.700 0.017 0.000 0.820 151 G N 0.424 109.254 108.800 0.050 0.000 2.336 151 G HA2 0.397 4.356 3.960 -0.002 0.000 0.300 151 G HA3 0.397 4.356 3.960 -0.002 0.000 0.300 151 G C -1.153 173.801 174.900 0.091 0.000 1.375 151 G CA -0.387 44.735 45.100 0.037 0.000 0.885 151 G HN 0.575 nan 8.290 nan 0.000 0.599 152 S N -0.822 114.918 115.700 0.067 0.000 2.617 152 S HA 0.827 5.295 4.470 -0.002 0.000 0.283 152 S C -0.307 174.377 174.600 0.140 0.000 1.189 152 S CA -0.764 57.486 58.200 0.082 0.000 1.036 152 S CB 1.822 65.044 63.200 0.036 0.000 1.014 152 S HN 0.992 nan 8.310 nan 0.000 0.522 153 L N 1.580 122.911 121.223 0.179 0.000 2.381 153 L HA 0.592 4.931 4.340 -0.002 0.000 0.274 153 L C -0.861 176.090 176.870 0.135 0.000 0.988 153 L CA -0.307 54.656 54.840 0.205 0.000 0.824 153 L CB 1.739 44.028 42.059 0.382 0.000 1.263 153 L HN 0.909 nan 8.230 nan 0.000 0.410 154 E N 4.342 124.605 120.200 0.104 0.000 2.312 154 E HA 0.449 4.797 4.350 -0.002 0.000 0.267 154 E C -1.329 175.322 176.600 0.086 0.000 0.894 154 E CA -0.798 55.654 56.400 0.085 0.000 0.773 154 E CB 3.423 33.162 29.700 0.066 0.000 1.241 154 E HN 0.396 nan 8.360 nan 0.000 0.432 155 L N 3.044 124.319 121.223 0.087 0.000 2.280 155 L HA 0.467 4.806 4.340 -0.002 0.000 0.287 155 L C -1.366 175.566 176.870 0.102 0.000 1.023 155 L CA -0.765 54.132 54.840 0.095 0.000 0.819 155 L CB 1.215 43.331 42.059 0.096 0.000 1.212 155 L HN 0.346 nan 8.230 nan 0.000 0.420 156 V N 5.337 125.314 119.914 0.105 0.000 2.448 156 V HA 0.344 4.463 4.120 -0.002 0.000 0.295 156 V C -0.922 175.266 176.094 0.157 0.000 1.025 156 V CA -0.693 61.672 62.300 0.109 0.000 0.859 156 V CB 1.694 33.555 31.823 0.064 0.000 0.988 156 V HN 0.613 nan 8.190 nan 0.000 0.431 157 Y N 4.494 124.811 120.300 0.029 0.000 2.376 157 Y HA 0.674 5.223 4.550 -0.001 0.000 0.340 157 Y C -0.318 175.591 175.900 0.015 0.000 0.965 157 Y CA -0.725 57.389 58.100 0.023 0.000 1.078 157 Y CB 1.612 40.089 38.460 0.029 0.000 1.193 157 Y HN 0.591 nan 8.280 nan 0.000 0.452 158 K N 8.112 128.084 120.400 -0.713 0.000 2.502 158 K HA 0.362 4.681 4.320 -0.002 0.000 0.254 158 K C -2.855 173.250 176.600 -0.825 0.000 0.947 158 K CA -1.969 53.937 56.287 -0.635 0.000 0.834 158 K CB 1.792 34.130 32.500 -0.270 0.000 1.112 158 K HN 0.474 nan 8.250 nan 0.000 0.427 159 P HA 0.072 nan 4.420 nan 0.000 0.276 159 P C 0.046 177.247 177.300 -0.164 0.000 1.235 159 P CA -0.144 62.737 63.100 -0.365 0.000 0.772 159 P CB 1.600 33.204 31.700 -0.160 0.000 0.871 160 S N 1.219 116.873 115.700 -0.078 0.000 2.383 160 S HA -0.172 4.296 4.470 -0.002 0.000 0.229 160 S C 0.799 175.377 174.600 -0.036 0.000 1.030 160 S CA 1.588 59.760 58.200 -0.047 0.000 1.002 160 S CB -0.442 62.749 63.200 -0.015 0.000 0.829 160 S HN 0.693 nan 8.310 nan 0.000 0.467 161 D N 0.624 121.010 120.400 -0.024 0.000 2.438 161 D HA 0.249 4.888 4.640 -0.002 0.000 0.257 161 D C -2.254 174.037 176.300 -0.015 0.000 1.148 161 D CA -2.248 51.743 54.000 -0.015 0.000 0.902 161 D CB 1.222 42.021 40.800 -0.002 0.000 1.062 161 D HN -0.011 nan 8.370 nan 0.000 0.518 162 P HA -0.011 nan 4.420 nan 0.000 0.269 162 P C 0.334 177.629 177.300 -0.008 0.000 1.376 162 P CA 0.357 63.442 63.100 -0.025 0.000 0.775 162 P CB 0.222 31.901 31.700 -0.035 0.000 1.345 163 T N -2.070 112.483 114.554 -0.002 0.000 3.015 163 T HA -0.008 4.340 4.350 -0.002 0.000 0.250 163 T C 1.771 176.476 174.700 0.009 0.000 1.057 163 T CA 1.313 63.414 62.100 0.002 0.000 1.066 163 T CB -0.096 68.772 68.868 0.000 0.000 0.959 163 T HN 0.308 nan 8.240 nan 0.000 0.488 164 T N -0.086 114.477 114.554 0.015 0.000 3.021 164 T HA 0.620 4.968 4.350 -0.002 0.000 0.245 164 T C 0.839 175.561 174.700 0.036 0.000 1.028 164 T CA 0.267 62.381 62.100 0.023 0.000 1.139 164 T CB 0.050 68.934 68.868 0.026 0.000 0.884 164 T HN 0.343 nan 8.240 nan 0.000 0.457 165 A N 0.444 123.293 122.820 0.048 0.000 2.486 165 A HA 0.775 5.094 4.320 -0.002 0.000 0.289 165 A C -1.209 176.414 177.584 0.065 0.000 1.176 165 A CA -1.065 51.018 52.037 0.077 0.000 0.757 165 A CB 1.406 20.491 19.000 0.142 0.000 1.337 165 A HN 0.387 nan 8.150 nan 0.000 0.423 166 Q N 0.592 120.446 119.800 0.090 0.000 2.348 166 Q HA 0.503 4.842 4.340 -0.002 0.000 0.271 166 Q C -2.484 173.570 176.000 0.090 0.000 1.067 166 Q CA -1.970 53.869 55.803 0.061 0.000 0.839 166 Q CB 2.049 30.818 28.738 0.053 0.000 1.354 166 Q HN 0.622 nan 8.270 nan 0.000 0.447 167 P HA -0.028 nan 4.420 nan 0.000 0.270 167 P C -1.186 176.183 177.300 0.115 0.000 1.223 167 P CA 0.037 63.136 63.100 -0.002 0.000 0.785 167 P CB 0.776 32.445 31.700 -0.051 0.000 0.923 168 Q N -0.148 119.762 119.800 0.184 0.000 2.304 168 Q HA 0.434 4.772 4.340 -0.002 0.000 0.270 168 Q C -0.786 175.292 176.000 0.131 0.000 1.035 168 Q CA -0.448 55.460 55.803 0.176 0.000 0.781 168 Q CB 2.210 31.087 28.738 0.231 0.000 1.261 168 Q HN 0.346 nan 8.270 nan 0.000 0.444 169 T N 4.019 118.626 114.554 0.088 0.000 2.892 169 T HA 0.568 4.916 4.350 -0.002 0.000 0.311 169 T C -1.132 173.608 174.700 0.067 0.000 1.033 169 T CA -0.357 61.786 62.100 0.072 0.000 0.991 169 T CB 0.029 68.927 68.868 0.050 0.000 0.981 169 T HN 0.400 nan 8.240 nan 0.000 0.457 170 L N 4.283 125.550 121.223 0.073 0.000 2.322 170 L HA 0.613 4.952 4.340 -0.002 0.000 0.281 170 L C 0.373 177.281 176.870 0.064 0.000 1.014 170 L CA -1.234 53.645 54.840 0.066 0.000 0.815 170 L CB 1.569 43.670 42.059 0.069 0.000 1.247 170 L HN 0.226 nan 8.230 nan 0.000 0.421 171 K N 2.145 122.579 120.400 0.056 0.000 2.338 171 K HA 0.165 4.483 4.320 -0.002 0.000 0.290 171 K C 0.572 177.213 176.600 0.069 0.000 1.069 171 K CA -0.009 56.313 56.287 0.057 0.000 0.941 171 K CB 1.427 33.952 32.500 0.042 0.000 1.023 171 K HN 0.439 nan 8.250 nan 0.000 0.477 172 V N 4.275 124.242 119.914 0.088 0.000 2.331 172 V HA -0.034 4.085 4.120 -0.002 0.000 0.242 172 V C 0.281 176.463 176.094 0.147 0.000 1.034 172 V CA 0.834 63.192 62.300 0.096 0.000 1.027 172 V CB -0.338 31.548 31.823 0.105 0.000 0.667 172 V HN 0.703 nan 8.190 nan 0.000 0.457 173 Y N -0.785 119.485 120.300 -0.051 0.000 2.662 173 Y HA 0.401 4.951 4.550 -0.001 0.000 0.334 173 Y C -2.013 173.824 175.900 -0.105 0.000 1.185 173 Y CA -1.903 56.106 58.100 -0.152 0.000 1.074 173 Y CB 1.520 39.763 38.460 -0.362 0.000 1.330 173 Y HN 0.071 nan 8.280 nan 0.000 0.458 174 D N 4.067 124.008 120.400 -0.765 0.000 2.460 174 D HA 0.191 4.830 4.640 -0.002 0.000 0.232 174 D C -1.074 174.678 176.300 -0.913 0.000 1.079 174 D CA -0.073 53.602 54.000 -0.542 0.000 0.864 174 D CB 0.516 41.116 40.800 -0.333 0.000 1.048 174 D HN 0.357 nan 8.370 nan 0.000 0.523 175 Y N 1.438 121.434 120.300 -0.508 0.000 2.511 175 Y HA 0.004 4.552 4.550 -0.003 0.000 0.332 175 Y C 1.901 177.688 175.900 -0.188 0.000 1.177 175 Y CA 0.154 58.077 58.100 -0.295 0.000 1.422 175 Y CB 0.872 39.316 38.460 -0.027 0.000 1.271 175 Y HN 0.043 nan 8.280 nan 0.000 0.550 176 K N 1.771 122.190 120.400 0.032 0.000 2.358 176 K HA 0.356 4.675 4.320 -0.002 0.000 0.200 176 K C 0.490 177.136 176.600 0.076 0.000 1.030 176 K CA 0.377 56.680 56.287 0.027 0.000 1.097 176 K CB 0.947 33.450 32.500 0.005 0.000 0.862 176 K HN 0.877 nan 8.250 nan 0.000 0.534 177 G N 0.539 109.425 108.800 0.144 0.000 2.548 177 G HA2 0.190 4.148 3.960 -0.002 0.000 0.301 177 G HA3 0.190 4.148 3.960 -0.002 0.000 0.301 177 G C -1.118 173.866 174.900 0.140 0.000 1.349 177 G CA -0.610 44.558 45.100 0.114 0.000 0.792 177 G HN -0.001 nan 8.290 nan 0.000 0.481 178 S N -1.115 114.631 115.700 0.076 0.000 2.568 178 S HA 0.665 5.134 4.470 -0.002 0.000 0.282 178 S C 0.680 175.341 174.600 0.101 0.000 1.338 178 S CA 0.791 59.014 58.200 0.039 0.000 1.045 178 S CB 1.268 64.477 63.200 0.015 0.000 0.873 178 S HN 2.156 nan 8.310 nan 0.000 0.516 179 G N 0.098 108.928 108.800 0.050 0.000 2.588 179 G HA2 0.574 4.532 3.960 -0.002 0.000 0.281 179 G HA3 0.574 4.532 3.960 -0.002 0.000 0.281 179 G C -1.490 173.454 174.900 0.074 0.000 1.223 179 G CA -0.054 45.139 45.100 0.156 0.000 0.871 179 G HN 1.266 nan 8.290 nan 0.000 0.492 180 V N -0.644 119.370 119.914 0.168 0.000 3.049 180 V HA 0.903 5.022 4.120 -0.002 0.000 0.309 180 V C -0.836 175.352 176.094 0.157 0.000 1.148 180 V CA 0.202 62.553 62.300 0.086 0.000 0.990 180 V CB 1.800 33.647 31.823 0.040 0.000 1.039 180 V HN 2.060 nan 8.190 nan 0.000 0.430 181 A N 6.108 128.982 122.820 0.090 0.000 2.587 181 A HA 1.034 5.352 4.320 -0.002 0.000 0.293 181 A C -1.005 176.604 177.584 0.042 0.000 1.087 181 A CA -0.368 51.736 52.037 0.112 0.000 0.692 181 A CB 2.149 21.254 19.000 0.175 0.000 1.291 181 A HN 1.647 nan 8.150 nan 0.000 0.407 182 M N 0.068 119.685 119.600 0.029 0.000 2.534 182 M HA 0.833 5.312 4.480 -0.002 0.000 0.280 182 M C -1.001 175.304 176.300 0.008 0.000 1.217 182 M CA -0.573 54.729 55.300 0.003 0.000 0.893 182 M CB 1.961 34.538 32.600 -0.039 0.000 1.730 182 M HN 1.700 nan 8.290 nan 0.000 0.483 183 A N 3.591 126.426 122.820 0.024 0.000 2.435 183 A HA 0.999 5.318 4.320 -0.002 0.000 0.304 183 A C -0.868 176.754 177.584 0.063 0.000 1.064 183 A CA -0.845 51.221 52.037 0.048 0.000 0.727 183 A CB 1.960 21.013 19.000 0.088 0.000 1.284 183 A HN 1.142 nan 8.150 nan 0.000 0.415 184 M N 0.443 120.088 119.600 0.074 0.000 2.664 184 M HA 0.930 5.409 4.480 -0.002 0.000 0.279 184 M C -1.123 175.329 176.300 0.253 0.000 1.275 184 M CA -0.817 54.532 55.300 0.080 0.000 0.829 184 M CB 2.044 34.611 32.600 -0.054 0.000 1.727 184 M HN 1.055 nan 8.290 nan 0.000 0.459 185 Y N -1.446 119.003 120.300 0.248 0.000 2.655 185 Y HA 0.847 5.396 4.550 -0.002 0.000 0.336 185 Y C -1.881 174.184 175.900 0.275 0.000 1.154 185 Y CA -0.967 57.299 58.100 0.276 0.000 1.055 185 Y CB 1.629 40.178 38.460 0.149 0.000 1.295 185 Y HN 1.012 nan 8.280 nan 0.000 0.465 186 N N -1.055 117.846 118.700 0.336 0.000 2.859 186 N HA 0.615 5.353 4.740 -0.002 0.000 0.250 186 N C -1.873 173.721 175.510 0.140 0.000 1.341 186 N CA -0.612 52.572 53.050 0.223 0.000 0.881 186 N CB 2.296 40.888 38.487 0.175 0.000 1.516 186 N HN 1.010 nan 8.380 nan 0.000 0.503 187 T N -1.837 112.782 114.554 0.109 0.000 2.924 187 T HA 0.374 4.722 4.350 -0.002 0.000 0.291 187 T C 0.011 174.680 174.700 -0.052 0.000 1.045 187 T CA -0.586 61.529 62.100 0.024 0.000 1.015 187 T CB 1.508 70.405 68.868 0.049 0.000 1.103 187 T HN 0.285 nan 8.240 nan 0.000 0.496 188 D N 0.203 120.558 120.400 -0.074 0.000 2.178 188 D HA -0.106 4.533 4.640 -0.002 0.000 0.202 188 D C 1.810 178.087 176.300 -0.038 0.000 0.974 188 D CA 0.788 54.734 54.000 -0.089 0.000 0.841 188 D CB 0.013 40.770 40.800 -0.072 0.000 0.953 188 D HN 0.762 nan 8.370 nan 0.000 0.478 189 E N 0.869 121.061 120.200 -0.013 0.000 2.077 189 E HA -0.162 4.186 4.350 -0.002 0.000 0.193 189 E C 1.919 178.542 176.600 0.039 0.000 0.989 189 E CA 0.862 57.266 56.400 0.006 0.000 0.800 189 E CB -0.038 29.658 29.700 -0.008 0.000 0.746 189 E HN 0.067 nan 8.360 nan 0.000 0.452 190 S N -0.134 115.601 115.700 0.058 0.000 2.357 190 S HA -0.046 4.422 4.470 -0.002 0.000 0.221 190 S C 2.207 176.976 174.600 0.282 0.000 1.031 190 S CA 0.940 59.247 58.200 0.179 0.000 0.982 190 S CB -0.223 63.100 63.200 0.206 0.000 0.853 190 S HN 0.303 nan 8.310 nan 0.000 0.458 191 I N 1.368 121.988 120.570 0.084 0.000 2.226 191 I HA -0.158 4.011 4.170 -0.002 0.000 0.245 191 I C 2.643 178.768 176.117 0.014 0.000 1.100 191 I CA 1.556 62.821 61.300 -0.059 0.000 1.374 191 I CB -0.356 37.424 38.000 -0.368 0.000 1.057 191 I HN 0.447 nan 8.210 nan 0.000 0.413 192 E N 1.031 121.231 120.200 -0.000 0.000 2.110 192 E HA -0.188 4.160 4.350 -0.002 0.000 0.193 192 E C 2.299 178.955 176.600 0.093 0.000 0.988 192 E CA 1.265 57.666 56.400 0.002 0.000 0.804 192 E CB -0.177 29.557 29.700 0.056 0.000 0.745 192 E HN 0.523 nan 8.360 nan 0.000 0.458 193 G N 0.473 109.366 108.800 0.155 0.000 2.408 193 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.217 193 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.217 193 G C 1.390 176.432 174.900 0.236 0.000 1.150 193 G CA 0.447 45.667 45.100 0.200 0.000 0.776 193 G HN 0.412 nan 8.290 nan 0.000 0.542 194 F N 1.960 121.945 119.950 0.058 0.000 2.102 194 F HA -0.022 4.503 4.527 -0.002 0.000 0.298 194 F C 2.876 178.576 175.800 -0.167 0.000 1.105 194 F CA 1.212 59.251 58.000 0.066 0.000 1.239 194 F CB 0.085 39.123 39.000 0.062 0.000 0.991 194 F HN 0.259 nan 8.300 nan 0.000 0.474 195 A N 0.257 122.649 122.820 -0.714 0.000 1.865 195 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 195 A C 2.055 179.122 177.584 -0.862 0.000 1.191 195 A CA 1.865 52.950 52.037 -1.588 0.000 0.623 195 A CB -1.475 16.562 19.000 -1.604 0.000 0.826 195 A HN 0.590 nan 8.150 nan 0.000 0.444 196 H N -0.148 118.760 119.070 -0.271 0.000 2.352 196 H HA -0.088 4.466 4.556 -0.002 0.000 0.299 196 H C 2.581 177.857 175.328 -0.088 0.000 1.097 196 H CA 1.785 57.804 56.048 -0.049 0.000 1.311 196 H CB -0.310 29.504 29.762 0.087 0.000 1.377 196 H HN 0.475 nan 8.280 nan 0.000 0.504 197 S N 0.058 115.816 115.700 0.098 0.000 2.382 197 S HA -0.104 4.364 4.470 -0.002 0.000 0.228 197 S C 2.443 177.114 174.600 0.118 0.000 1.027 197 S CA 1.119 59.417 58.200 0.164 0.000 0.991 197 S CB -0.026 63.359 63.200 0.310 0.000 0.823 197 S HN 0.351 nan 8.310 nan 0.000 0.469 198 S N 0.856 116.547 115.700 -0.014 0.000 2.371 198 S HA 0.071 4.539 4.470 -0.002 0.000 0.224 198 S C 1.514 175.950 174.600 -0.272 0.000 1.029 198 S CA 0.888 59.029 58.200 -0.097 0.000 0.978 198 S CB -0.404 62.650 63.200 -0.243 0.000 0.833 198 S HN 0.537 nan 8.310 nan 0.000 0.466 199 F N 1.880 121.642 119.950 -0.314 0.000 2.134 199 F HA -0.064 4.462 4.527 -0.002 0.000 0.299 199 F C 2.433 178.125 175.800 -0.180 0.000 1.097 199 F CA 0.839 58.612 58.000 -0.379 0.000 1.264 199 F CB -0.194 38.050 39.000 -1.261 0.000 1.001 199 F HN 0.072 nan 8.300 nan 0.000 0.479 200 K N 0.118 120.509 120.400 -0.014 0.000 2.097 200 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 200 K C 1.954 178.571 176.600 0.028 0.000 1.050 200 K CA 1.169 57.517 56.287 0.101 0.000 0.938 200 K CB -0.427 32.163 32.500 0.150 0.000 0.718 200 K HN 0.216 nan 8.250 nan 0.000 0.442 201 L N 0.786 121.945 121.223 -0.107 0.000 2.093 201 L HA -0.083 4.255 4.340 -0.002 0.000 0.208 201 L C 2.205 178.967 176.870 -0.180 0.000 1.085 201 L CA 1.399 56.099 54.840 -0.234 0.000 0.755 201 L CB -0.317 41.318 42.059 -0.708 0.000 0.904 201 L HN 0.075 nan 8.230 nan 0.000 0.435 202 A N -0.012 122.735 122.820 -0.121 0.000 1.877 202 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 202 A C 2.225 179.698 177.584 -0.186 0.000 1.186 202 A CA 2.093 54.065 52.037 -0.107 0.000 0.620 202 A CB -0.869 18.162 19.000 0.051 0.000 0.822 202 A HN 0.497 nan 8.150 nan 0.000 0.443 203 I N -0.314 120.187 120.570 -0.114 0.000 2.142 203 I HA -0.270 3.899 4.170 -0.002 0.000 0.240 203 I C 2.335 178.409 176.117 -0.072 0.000 1.078 203 I CA 1.999 63.232 61.300 -0.111 0.000 1.343 203 I CB -0.478 37.568 38.000 0.077 0.000 1.046 203 I HN 0.470 nan 8.210 nan 0.000 0.405 204 D N 1.075 121.457 120.400 -0.029 0.000 2.116 204 D HA -0.226 4.413 4.640 -0.002 0.000 0.193 204 D C 1.997 178.262 176.300 -0.058 0.000 0.998 204 D CA 1.572 55.556 54.000 -0.026 0.000 0.836 204 D CB 0.089 40.888 40.800 -0.001 0.000 0.951 204 D HN 0.188 nan 8.370 nan 0.000 0.449 205 K N -0.221 120.129 120.400 -0.084 0.000 2.426 205 K HA 0.060 4.379 4.320 -0.002 0.000 0.193 205 K C -0.022 176.525 176.600 -0.087 0.000 1.028 205 K CA 0.108 56.346 56.287 -0.082 0.000 1.047 205 K CB 0.331 32.776 32.500 -0.091 0.000 0.821 205 K HN 0.091 nan 8.250 nan 0.000 0.513 206 K N 1.080 121.408 120.400 -0.120 0.000 3.244 206 K HA -0.174 4.145 4.320 -0.002 0.000 0.270 206 K C -0.886 175.639 176.600 -0.126 0.000 1.016 206 K CA 0.432 56.634 56.287 -0.142 0.000 0.754 206 K CB -1.706 30.736 32.500 -0.096 0.000 1.326 206 K HN 0.179 nan 8.250 nan 0.000 0.465 207 L N 0.150 121.290 121.223 -0.139 0.000 2.371 207 L HA 0.408 4.747 4.340 -0.002 0.000 0.262 207 L C 0.490 177.306 176.870 -0.091 0.000 1.006 207 L CA -1.342 53.459 54.840 -0.065 0.000 0.818 207 L CB 1.481 43.533 42.059 -0.012 0.000 1.354 207 L HN 0.049 nan 8.230 nan 0.000 0.415 208 N N 1.884 120.571 118.700 -0.022 0.000 2.453 208 N HA 0.272 5.010 4.740 -0.002 0.000 0.253 208 N C -0.969 174.467 175.510 -0.123 0.000 1.252 208 N CA -0.050 52.938 53.050 -0.102 0.000 0.917 208 N CB 1.315 39.712 38.487 -0.150 0.000 1.117 208 N HN 0.393 nan 8.380 nan 0.000 0.442 209 L N 2.310 123.437 121.223 -0.160 0.000 2.362 209 L HA 0.501 4.839 4.340 -0.002 0.000 0.275 209 L C -1.453 175.229 176.870 -0.314 0.000 0.998 209 L CA -0.606 54.225 54.840 -0.015 0.000 0.820 209 L CB 0.690 42.961 42.059 0.352 0.000 1.270 209 L HN 0.401 nan 8.230 nan 0.000 0.415 210 F N 4.836 124.853 119.950 0.112 0.000 2.507 210 F HA 0.448 4.973 4.527 -0.002 0.000 0.325 210 F C -0.200 175.573 175.800 -0.045 0.000 1.116 210 F CA -0.776 57.186 58.000 -0.063 0.000 0.930 210 F CB 2.026 40.946 39.000 -0.135 0.000 1.146 210 F HN 0.275 nan 8.300 nan 0.000 0.447 211 L N 2.404 123.649 121.223 0.036 0.000 2.317 211 L HA 0.745 5.084 4.340 -0.002 0.000 0.281 211 L C -0.627 176.122 176.870 -0.201 0.000 1.024 211 L CA 0.136 54.909 54.840 -0.111 0.000 0.810 211 L CB 1.605 43.514 42.059 -0.249 0.000 1.240 211 L HN 0.515 nan 8.230 nan 0.000 0.427 212 S N 2.315 117.915 115.700 -0.166 0.000 2.532 212 S HA 0.848 5.317 4.470 -0.002 0.000 0.299 212 S C -0.481 174.059 174.600 -0.099 0.000 1.105 212 S CA -0.288 57.774 58.200 -0.231 0.000 1.018 212 S CB 1.670 64.784 63.200 -0.142 0.000 1.021 212 S HN 0.952 nan 8.310 nan 0.000 0.483 213 T N -0.350 114.191 114.554 -0.023 0.000 2.647 213 T HA 0.657 5.006 4.350 -0.002 0.000 0.295 213 T C -0.902 173.841 174.700 0.072 0.000 1.126 213 T CA -0.734 61.407 62.100 0.068 0.000 1.040 213 T CB 1.411 70.390 68.868 0.184 0.000 1.472 213 T HN 0.282 nan 8.240 nan 0.000 0.500 214 K N 0.486 120.927 120.400 0.068 0.000 3.045 214 K HA 0.335 4.654 4.320 -0.002 0.000 0.211 214 K C 1.151 177.796 176.600 0.075 0.000 1.141 214 K CA -0.032 56.288 56.287 0.055 0.000 1.036 214 K CB -1.172 31.341 32.500 0.022 0.000 0.851 214 K HN 0.723 nan 8.250 nan 0.000 0.462 215 N N -1.465 117.303 118.700 0.114 0.000 2.417 215 N HA -0.239 4.500 4.740 -0.002 0.000 0.187 215 N C 1.132 176.680 175.510 0.064 0.000 1.027 215 N CA 1.667 54.771 53.050 0.089 0.000 0.891 215 N CB -0.108 38.407 38.487 0.045 0.000 0.956 215 N HN 0.273 nan 8.380 nan 0.000 0.442 216 T N -1.752 112.839 114.554 0.061 0.000 2.867 216 T HA -0.033 4.316 4.350 -0.002 0.000 0.268 216 T C 1.627 176.345 174.700 0.032 0.000 1.057 216 T CA 0.754 62.878 62.100 0.041 0.000 1.136 216 T CB -0.134 68.755 68.868 0.035 0.000 0.874 216 T HN 0.118 nan 8.240 nan 0.000 0.466 217 I N 0.705 121.293 120.570 0.030 0.000 2.512 217 I HA 0.325 4.494 4.170 -0.002 0.000 0.247 217 I C 1.042 177.175 176.117 0.028 0.000 1.094 217 I CA 0.180 61.491 61.300 0.018 0.000 1.427 217 I CB -0.237 37.765 38.000 0.003 0.000 1.149 217 I HN 0.195 nan 8.210 nan 0.000 0.438 218 L N 1.662 122.912 121.223 0.045 0.000 2.449 218 L HA 0.197 4.535 4.340 -0.002 0.000 0.255 218 L C 1.283 178.220 176.870 0.112 0.000 1.167 218 L CA -0.118 54.769 54.840 0.078 0.000 1.090 218 L CB -0.084 42.029 42.059 0.090 0.000 1.385 218 L HN 0.154 nan 8.230 nan 0.000 0.411 219 K N 0.365 120.815 120.400 0.084 0.000 2.057 219 K HA -0.125 4.193 4.320 -0.002 0.000 0.207 219 K C 1.619 178.273 176.600 0.090 0.000 1.049 219 K CA 1.091 57.422 56.287 0.074 0.000 0.931 219 K CB 0.159 32.690 32.500 0.050 0.000 0.714 219 K HN 0.348 nan 8.250 nan 0.000 0.440 220 K N 0.128 120.595 120.400 0.111 0.000 2.078 220 K HA -0.044 4.275 4.320 -0.002 0.000 0.203 220 K C 2.119 178.811 176.600 0.154 0.000 1.043 220 K CA 1.027 57.378 56.287 0.106 0.000 0.960 220 K CB -0.700 31.856 32.500 0.093 0.000 0.761 220 K HN 0.117 nan 8.250 nan 0.000 0.448 221 Y N 2.757 123.117 120.300 0.100 0.000 2.030 221 Y HA -0.280 4.269 4.550 -0.003 0.000 0.274 221 Y C 1.803 177.878 175.900 0.292 0.000 1.153 221 Y CA 2.150 60.351 58.100 0.168 0.000 1.115 221 Y CB -0.140 38.405 38.460 0.141 0.000 0.969 221 Y HN 0.125 nan 8.280 nan 0.000 0.488 222 D N -0.955 119.725 120.400 0.467 0.000 2.224 222 D HA -0.050 4.589 4.640 -0.002 0.000 0.205 222 D C 2.258 178.728 176.300 0.283 0.000 0.965 222 D CA 1.145 55.374 54.000 0.381 0.000 0.852 222 D CB -0.735 40.188 40.800 0.205 0.000 0.947 222 D HN 0.517 nan 8.370 nan 0.000 0.494 223 G N 0.507 109.414 108.800 0.180 0.000 2.442 223 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.219 223 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.219 223 G C 1.802 176.754 174.900 0.087 0.000 1.141 223 G CA 0.614 45.766 45.100 0.087 0.000 0.763 223 G HN 0.150 nan 8.290 nan 0.000 0.554 224 R N -0.111 120.445 120.500 0.092 0.000 2.081 224 R HA 0.007 4.345 4.340 -0.002 0.000 0.235 224 R C 2.225 178.527 176.300 0.003 0.000 1.131 224 R CA 1.182 57.276 56.100 -0.009 0.000 0.960 224 R CB -0.721 29.494 30.300 -0.142 0.000 0.856 224 R HN 0.392 nan 8.270 nan 0.000 0.436 225 F N 0.544 120.514 119.950 0.034 0.000 2.134 225 F HA -0.118 4.407 4.527 -0.003 0.000 0.299 225 F C 2.317 178.178 175.800 0.101 0.000 1.097 225 F CA 1.751 59.808 58.000 0.095 0.000 1.264 225 F CB -0.389 38.648 39.000 0.062 0.000 1.001 225 F HN 0.059 nan 8.300 nan 0.000 0.479 226 K N 0.340 120.847 120.400 0.179 0.000 2.057 226 K HA -0.183 4.135 4.320 -0.002 0.000 0.206 226 K C 1.584 178.261 176.600 0.128 0.000 1.050 226 K CA 1.962 58.273 56.287 0.040 0.000 0.935 226 K CB -0.216 32.117 32.500 -0.277 0.000 0.715 226 K HN 0.093 nan 8.250 nan 0.000 0.439 227 D N 0.784 121.237 120.400 0.089 0.000 2.078 227 D HA -0.154 4.484 4.640 -0.002 0.000 0.193 227 D C 1.847 178.213 176.300 0.109 0.000 0.990 227 D CA 1.418 55.466 54.000 0.079 0.000 0.827 227 D CB -0.125 40.696 40.800 0.036 0.000 0.975 227 D HN 0.233 nan 8.370 nan 0.000 0.451 228 I N -0.202 120.430 120.570 0.104 0.000 2.264 228 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 228 I C 1.895 178.078 176.117 0.111 0.000 1.111 228 I CA 0.712 62.054 61.300 0.071 0.000 1.382 228 I CB -0.174 37.829 38.000 0.004 0.000 1.060 228 I HN -0.058 nan 8.210 nan 0.000 0.418 229 F N 0.623 120.585 119.950 0.020 0.000 2.146 229 F HA -0.196 4.329 4.527 -0.002 0.000 0.298 229 F C 2.731 178.600 175.800 0.115 0.000 1.096 229 F CA 1.335 59.358 58.000 0.039 0.000 1.275 229 F CB -0.476 38.536 39.000 0.019 0.000 1.008 229 F HN 0.042 nan 8.300 nan 0.000 0.480 230 Q N 0.608 120.602 119.800 0.324 0.000 2.050 230 Q HA -0.192 4.147 4.340 -0.002 0.000 0.202 230 Q C 2.160 178.248 176.000 0.147 0.000 0.980 230 Q CA 1.784 57.746 55.803 0.266 0.000 0.840 230 Q CB -0.424 28.443 28.738 0.214 0.000 0.898 230 Q HN 0.512 nan 8.270 nan 0.000 0.424 231 E N -0.401 119.850 120.200 0.086 0.000 2.038 231 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 231 E C 2.152 178.736 176.600 -0.027 0.000 1.000 231 E CA 1.501 57.915 56.400 0.023 0.000 0.803 231 E CB -0.127 29.581 29.700 0.014 0.000 0.750 231 E HN 0.078 nan 8.360 nan 0.000 0.448 232 V N 0.829 120.718 119.914 -0.042 0.000 2.287 232 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 232 V C 2.135 178.096 176.094 -0.223 0.000 1.053 232 V CA 2.016 64.243 62.300 -0.121 0.000 1.027 232 V CB -0.590 31.130 31.823 -0.172 0.000 0.646 232 V HN 0.316 nan 8.190 nan 0.000 0.447 233 Y N 1.114 121.102 120.300 -0.521 0.000 2.224 233 Y HA -0.199 4.350 4.550 -0.002 0.000 0.289 233 Y C 2.563 178.216 175.900 -0.410 0.000 1.146 233 Y CA 1.792 59.396 58.100 -0.826 0.000 1.182 233 Y CB -0.161 37.830 38.460 -0.782 0.000 0.983 233 Y HN 0.290 nan 8.280 nan 0.000 0.524 234 E N 0.217 120.265 120.200 -0.253 0.000 2.017 234 E HA -0.193 4.155 4.350 -0.002 0.000 0.193 234 E C 2.430 178.865 176.600 -0.275 0.000 0.997 234 E CA 1.354 57.597 56.400 -0.261 0.000 0.804 234 E CB -0.824 28.818 29.700 -0.097 0.000 0.757 234 E HN 0.520 nan 8.360 nan 0.000 0.448 235 A N 0.494 123.188 122.820 -0.210 0.000 2.014 235 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 235 A C 1.756 179.180 177.584 -0.266 0.000 1.163 235 A CA 1.266 53.188 52.037 -0.192 0.000 0.652 235 A CB -0.050 18.876 19.000 -0.123 0.000 0.808 235 A HN 0.208 nan 8.150 nan 0.000 0.449 236 Q N -3.581 115.986 119.800 -0.388 0.000 2.113 236 Q HA 0.219 4.558 4.340 -0.002 0.000 0.225 236 Q C 0.026 175.457 176.000 -0.950 0.000 0.786 236 Q CA 0.127 55.549 55.803 -0.635 0.000 0.989 236 Q CB 0.709 29.006 28.738 -0.735 0.000 1.174 236 Q HN 0.783 nan 8.270 nan 0.000 0.470 237 Y N -0.982 119.039 120.300 -0.465 0.000 2.438 237 Y HA 0.206 4.755 4.550 -0.002 0.000 0.274 237 Y C 1.846 177.430 175.900 -0.528 0.000 1.085 237 Y CA -0.397 57.448 58.100 -0.424 0.000 1.199 237 Y CB 0.576 38.700 38.460 -0.560 0.000 1.317 237 Y HN -0.153 nan 8.280 nan 0.000 0.545 238 K N 0.901 120.770 120.400 -0.886 0.000 2.059 238 K HA -0.221 4.098 4.320 -0.002 0.000 0.212 238 K C 1.864 178.312 176.600 -0.254 0.000 1.050 238 K CA 2.136 57.849 56.287 -0.957 0.000 0.927 238 K CB -0.123 31.820 32.500 -0.929 0.000 0.714 238 K HN 0.198 nan 8.250 nan 0.000 0.447 239 S N 0.759 116.346 115.700 -0.188 0.000 2.351 239 S HA -0.155 4.314 4.470 -0.002 0.000 0.220 239 S C 1.696 176.315 174.600 0.031 0.000 1.035 239 S CA 1.708 59.869 58.200 -0.065 0.000 1.031 239 S CB -0.228 62.922 63.200 -0.084 0.000 0.928 239 S HN 0.361 nan 8.310 nan 0.000 0.433 240 K N 0.279 120.720 120.400 0.068 0.000 2.074 240 K HA -0.120 4.198 4.320 -0.002 0.000 0.209 240 K C 1.831 178.552 176.600 0.202 0.000 1.048 240 K CA 1.446 57.813 56.287 0.134 0.000 0.926 240 K CB -0.423 32.193 32.500 0.192 0.000 0.713 240 K HN 0.194 nan 8.250 nan 0.000 0.444 241 F N 2.089 122.070 119.950 0.051 0.000 2.065 241 F HA -0.207 4.319 4.527 -0.002 0.000 0.298 241 F C 2.260 178.072 175.800 0.020 0.000 1.112 241 F CA 1.577 59.627 58.000 0.084 0.000 1.212 241 F CB -0.459 38.682 39.000 0.236 0.000 0.975 241 F HN 0.112 nan 8.300 nan 0.000 0.476 242 E N -0.526 119.804 120.200 0.217 0.000 2.077 242 E HA -0.249 4.099 4.350 -0.002 0.000 0.193 242 E C 2.125 178.753 176.600 0.047 0.000 0.989 242 E CA 1.286 57.752 56.400 0.109 0.000 0.800 242 E CB -0.375 29.386 29.700 0.102 0.000 0.746 242 E HN 0.562 nan 8.360 nan 0.000 0.452 243 Q N 0.232 120.058 119.800 0.043 0.000 2.181 243 Q HA -0.125 4.213 4.340 -0.002 0.000 0.205 243 Q C 2.021 178.018 176.000 -0.004 0.000 0.980 243 Q CA 0.927 56.740 55.803 0.017 0.000 0.862 243 Q CB -0.024 28.724 28.738 0.017 0.000 0.905 243 Q HN 0.339 nan 8.270 nan 0.000 0.429 244 L N -1.089 120.120 121.223 -0.023 0.000 2.567 244 L HA 0.175 4.514 4.340 -0.002 0.000 0.225 244 L C 1.045 177.857 176.870 -0.096 0.000 1.119 244 L CA 0.286 55.086 54.840 -0.067 0.000 0.871 244 L CB 0.190 42.182 42.059 -0.112 0.000 1.036 244 L HN 0.364 nan 8.230 nan 0.000 0.459 245 G N 1.638 110.383 108.800 -0.093 0.000 2.147 245 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.244 245 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.244 245 G C 0.219 174.935 174.900 -0.307 0.000 1.005 245 G CA 0.565 45.582 45.100 -0.138 0.000 0.713 245 G HN 0.452 nan 8.290 nan 0.000 0.515 246 I N -2.890 117.470 120.570 -0.350 0.000 2.863 246 I HA 0.856 5.024 4.170 -0.002 0.000 0.311 246 I C 0.047 175.942 176.117 -0.370 0.000 1.026 246 I CA -1.508 59.529 61.300 -0.437 0.000 1.077 246 I CB 1.749 39.480 38.000 -0.448 0.000 1.262 246 I HN 0.018 nan 8.210 nan 0.000 0.461 247 H N 1.458 120.636 119.070 0.180 0.000 2.747 247 H HA 0.414 4.969 4.556 -0.002 0.000 0.371 247 H C -1.844 173.649 175.328 0.275 0.000 1.161 247 H CA -0.516 55.705 56.048 0.288 0.000 1.167 247 H CB 2.502 32.312 29.762 0.081 0.000 1.732 247 H HN 0.765 nan 8.280 nan 0.000 0.544 248 Y N 0.721 121.094 120.300 0.123 0.000 2.429 248 Y HA 0.454 5.003 4.550 -0.002 0.000 0.342 248 Y C -0.716 175.029 175.900 -0.259 0.000 1.004 248 Y CA -0.473 57.482 58.100 -0.240 0.000 1.075 248 Y CB 1.889 39.801 38.460 -0.914 0.000 1.214 248 Y HN 0.772 nan 8.280 nan 0.000 0.455 249 E N 3.418 122.721 120.200 -1.494 0.000 2.388 249 E HA 0.136 4.485 4.350 -0.002 0.000 0.282 249 E C -2.191 174.001 176.600 -0.680 0.000 1.026 249 E CA -0.836 55.012 56.400 -0.920 0.000 0.820 249 E CB 1.199 30.717 29.700 -0.304 0.000 1.226 249 E HN 0.891 nan 8.360 nan 0.000 0.432 250 H N 3.206 122.016 119.070 -0.432 0.000 2.502 250 H HA 0.515 5.070 4.556 -0.002 0.000 0.327 250 H C -0.885 174.390 175.328 -0.088 0.000 1.099 250 H CA -0.203 55.733 56.048 -0.187 0.000 1.323 250 H CB 0.767 30.480 29.762 -0.081 0.000 1.450 250 H HN 0.239 nan 8.280 nan 0.000 0.502 251 R N 3.955 124.000 120.500 -0.760 0.000 2.744 251 R HA 0.233 4.572 4.340 -0.002 0.000 0.279 251 R C -1.223 174.732 176.300 -0.576 0.000 0.977 251 R CA -1.367 54.444 56.100 -0.481 0.000 0.906 251 R CB 1.970 32.084 30.300 -0.311 0.000 1.197 251 R HN 0.609 nan 8.270 nan 0.000 0.463 252 L N 2.766 123.841 121.223 -0.248 0.000 2.410 252 L HA 0.057 4.396 4.340 -0.002 0.000 0.273 252 L C 1.585 178.375 176.870 -0.133 0.000 1.152 252 L CA 0.308 55.079 54.840 -0.116 0.000 0.855 252 L CB 0.358 42.401 42.059 -0.027 0.000 1.129 252 L HN 0.732 nan 8.230 nan 0.000 0.463 253 I N 2.696 123.208 120.570 -0.097 0.000 2.290 253 I HA -0.321 3.847 4.170 -0.002 0.000 0.253 253 I C 1.438 177.519 176.117 -0.060 0.000 1.112 253 I CA 1.796 63.051 61.300 -0.075 0.000 1.377 253 I CB -0.285 37.695 38.000 -0.034 0.000 1.060 253 I HN 0.844 nan 8.210 nan 0.000 0.428 254 D N 0.402 120.774 120.400 -0.048 0.000 2.097 254 D HA -0.163 4.476 4.640 -0.002 0.000 0.197 254 D C 1.818 178.085 176.300 -0.055 0.000 0.984 254 D CA 1.504 55.481 54.000 -0.038 0.000 0.826 254 D CB -0.604 40.180 40.800 -0.028 0.000 0.973 254 D HN 0.404 nan 8.370 nan 0.000 0.460 255 D N 0.113 120.467 120.400 -0.078 0.000 2.084 255 D HA -0.113 4.525 4.640 -0.002 0.000 0.196 255 D C 1.991 178.207 176.300 -0.139 0.000 0.985 255 D CA 0.623 54.563 54.000 -0.100 0.000 0.826 255 D CB -0.418 40.315 40.800 -0.112 0.000 0.978 255 D HN 0.055 nan 8.370 nan 0.000 0.456 256 M N 0.906 120.398 119.600 -0.180 0.000 2.115 256 M HA -0.154 4.325 4.480 -0.002 0.000 0.258 256 M C 2.125 178.341 176.300 -0.139 0.000 1.071 256 M CA 1.300 56.458 55.300 -0.237 0.000 1.100 256 M CB -0.783 31.679 32.600 -0.231 0.000 1.292 256 M HN -0.102 nan 8.290 nan 0.000 0.415 257 V N 0.344 120.216 119.914 -0.070 0.000 2.380 257 V HA -0.315 3.803 4.120 -0.002 0.000 0.251 257 V C 2.446 178.549 176.094 0.014 0.000 1.063 257 V CA 2.046 64.343 62.300 -0.005 0.000 1.055 257 V CB -1.277 30.547 31.823 0.002 0.000 0.657 257 V HN 0.690 nan 8.190 nan 0.000 0.455 258 A N -1.681 121.127 122.820 -0.020 0.000 1.874 258 A HA -0.231 4.087 4.320 -0.002 0.000 0.214 258 A C 2.180 179.762 177.584 -0.004 0.000 1.189 258 A CA 1.623 53.655 52.037 -0.008 0.000 0.615 258 A CB -0.530 18.454 19.000 -0.027 0.000 0.830 258 A HN 0.557 nan 8.150 nan 0.000 0.443 259 Q N -1.024 118.740 119.800 -0.061 0.000 2.181 259 Q HA -0.199 4.140 4.340 -0.002 0.000 0.205 259 Q C 2.046 178.045 176.000 -0.001 0.000 0.980 259 Q CA 1.642 57.393 55.803 -0.086 0.000 0.862 259 Q CB -0.186 28.414 28.738 -0.229 0.000 0.905 259 Q HN 0.766 nan 8.270 nan 0.000 0.429 260 M N 0.597 120.229 119.600 0.053 0.000 2.067 260 M HA -0.186 4.292 4.480 -0.002 0.000 0.260 260 M C 1.983 178.543 176.300 0.434 0.000 1.069 260 M CA 1.661 57.116 55.300 0.258 0.000 1.117 260 M CB -0.182 32.556 32.600 0.230 0.000 1.334 260 M HN 0.372 nan 8.290 nan 0.000 0.407 261 I N -2.246 118.532 120.570 0.347 0.000 2.614 261 I HA -0.187 3.981 4.170 -0.002 0.000 0.258 261 I C 2.084 178.320 176.117 0.198 0.000 1.189 261 I CA 1.324 62.821 61.300 0.328 0.000 1.462 261 I CB -0.889 37.178 38.000 0.111 0.000 1.092 261 I HN 0.362 nan 8.210 nan 0.000 0.442 262 K N 1.849 122.346 120.400 0.161 0.000 2.243 262 K HA -0.004 4.315 4.320 -0.002 0.000 0.201 262 K C 1.461 178.152 176.600 0.152 0.000 1.051 262 K CA 0.686 57.031 56.287 0.096 0.000 0.970 262 K CB 0.213 32.741 32.500 0.047 0.000 0.755 262 K HN 0.566 nan 8.250 nan 0.000 0.465 263 S N 0.219 116.069 115.700 0.250 0.000 2.633 263 S HA 0.071 4.540 4.470 -0.002 0.000 0.257 263 S C 0.607 175.425 174.600 0.363 0.000 1.265 263 S CA -0.226 58.141 58.200 0.279 0.000 0.980 263 S CB 0.829 64.238 63.200 0.350 0.000 1.017 263 S HN 0.144 nan 8.310 nan 0.000 0.577 264 K N 0.258 120.838 120.400 0.299 0.000 2.373 264 K HA 0.361 4.680 4.320 -0.002 0.000 0.202 264 K C 0.936 177.646 176.600 0.183 0.000 1.025 264 K CA 0.288 56.738 56.287 0.271 0.000 1.115 264 K CB 0.076 32.681 32.500 0.174 0.000 0.858 264 K HN 0.942 nan 8.250 nan 0.000 0.525 265 G N 0.560 109.411 108.800 0.085 0.000 2.615 265 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.218 265 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.218 265 G C 0.308 175.134 174.900 -0.123 0.000 1.339 265 G CA -0.311 44.627 45.100 -0.270 0.000 0.884 265 G HN 0.485 nan 8.290 nan 0.000 0.559 266 G N -2.165 106.474 108.800 -0.268 0.000 2.255 266 G HA2 0.420 4.379 3.960 -0.002 0.000 0.239 266 G HA3 0.420 4.379 3.960 -0.002 0.000 0.239 266 G C 0.162 175.121 174.900 0.098 0.000 1.083 266 G CA 1.089 46.159 45.100 -0.051 0.000 0.826 266 G HN 2.433 nan 8.290 nan 0.000 0.493 267 F N -2.539 117.444 119.950 0.055 0.000 2.877 267 F HA 0.820 5.346 4.527 -0.002 0.000 0.319 267 F C -0.773 175.085 175.800 0.096 0.000 1.174 267 F CA -2.463 55.602 58.000 0.108 0.000 0.903 267 F CB 0.873 40.045 39.000 0.286 0.000 1.357 267 F HN 0.070 nan 8.300 nan 0.000 0.472 268 I N 2.092 122.931 120.570 0.448 0.000 2.474 268 I HA 0.518 4.686 4.170 -0.002 0.000 0.294 268 I C -1.007 175.390 176.117 0.467 0.000 1.005 268 I CA -0.781 60.712 61.300 0.320 0.000 1.113 268 I CB 2.046 40.152 38.000 0.176 0.000 1.289 268 I HN 0.524 nan 8.210 nan 0.000 0.436 269 M N 5.345 125.172 119.600 0.378 0.000 2.078 269 M HA 0.496 4.975 4.480 -0.002 0.000 0.320 269 M C -0.381 176.074 176.300 0.259 0.000 0.969 269 M CA -0.473 55.025 55.300 0.329 0.000 0.929 269 M CB 1.822 34.584 32.600 0.271 0.000 1.504 269 M HN 0.683 nan 8.290 nan 0.000 0.419 270 A N 5.717 128.677 122.820 0.234 0.000 2.309 270 A HA 0.764 5.083 4.320 -0.002 0.000 0.290 270 A C -0.740 176.994 177.584 0.250 0.000 1.206 270 A CA -0.311 51.886 52.037 0.267 0.000 0.850 270 A CB 0.197 19.242 19.000 0.076 0.000 1.118 270 A HN 0.885 nan 8.150 nan 0.000 0.523 271 L N 2.149 123.559 121.223 0.311 0.000 2.341 271 L HA 0.458 4.796 4.340 -0.002 0.000 0.267 271 L C 0.296 177.244 176.870 0.130 0.000 1.009 271 L CA -0.940 53.999 54.840 0.164 0.000 0.819 271 L CB 2.060 44.155 42.059 0.061 0.000 1.323 271 L HN 0.684 nan 8.230 nan 0.000 0.425 272 K N 0.660 121.071 120.400 0.019 0.000 2.230 272 K HA 0.032 4.351 4.320 -0.002 0.000 0.253 272 K C 0.780 177.365 176.600 -0.026 0.000 1.008 272 K CA -0.390 55.870 56.287 -0.045 0.000 0.910 272 K CB 0.327 32.735 32.500 -0.154 0.000 0.994 272 K HN 0.447 nan 8.250 nan 0.000 0.495 273 N N 0.945 119.633 118.700 -0.021 0.000 2.064 273 N HA -0.278 4.460 4.740 -0.002 0.000 0.200 273 N C 1.635 177.170 175.510 0.043 0.000 1.028 273 N CA 1.880 54.880 53.050 -0.083 0.000 0.880 273 N CB -0.329 38.145 38.487 -0.022 0.000 1.062 273 N HN 0.567 nan 8.380 nan 0.000 0.454 274 Y N 1.549 121.926 120.300 0.129 0.000 2.133 274 Y HA -0.109 4.440 4.550 -0.001 0.000 0.287 274 Y C 2.095 178.033 175.900 0.063 0.000 1.134 274 Y CA 1.774 59.984 58.100 0.182 0.000 1.133 274 Y CB -0.548 37.977 38.460 0.107 0.000 0.987 274 Y HN 0.111 nan 8.280 nan 0.000 0.502 275 D N -0.577 119.833 120.400 0.016 0.000 2.144 275 D HA -0.153 4.486 4.640 -0.002 0.000 0.199 275 D C 2.311 178.546 176.300 -0.108 0.000 0.984 275 D CA 1.498 55.452 54.000 -0.078 0.000 0.834 275 D CB -0.752 40.049 40.800 0.002 0.000 0.955 275 D HN 0.539 nan 8.370 nan 0.000 0.465 276 G N 0.685 109.435 108.800 -0.084 0.000 2.432 276 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.219 276 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.219 276 G C 1.476 176.295 174.900 -0.135 0.000 1.135 276 G CA 0.883 45.925 45.100 -0.097 0.000 0.767 276 G HN 0.172 nan 8.290 nan 0.000 0.550 277 D N 0.131 120.426 120.400 -0.174 0.000 2.091 277 D HA -0.081 4.558 4.640 -0.002 0.000 0.199 277 D C 2.749 178.952 176.300 -0.163 0.000 0.980 277 D CA 0.907 54.805 54.000 -0.169 0.000 0.831 277 D CB -0.276 40.448 40.800 -0.126 0.000 0.987 277 D HN 0.158 nan 8.370 nan 0.000 0.460 278 V N 1.038 120.799 119.914 -0.254 0.000 2.307 278 V HA -0.187 3.932 4.120 -0.002 0.000 0.245 278 V C 2.588 178.620 176.094 -0.103 0.000 1.045 278 V CA 1.344 63.517 62.300 -0.211 0.000 1.024 278 V CB -0.560 31.066 31.823 -0.327 0.000 0.651 278 V HN 0.210 nan 8.190 nan 0.000 0.449 279 Q N 0.743 120.490 119.800 -0.087 0.000 2.124 279 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 279 Q C 2.601 178.602 176.000 0.003 0.000 0.977 279 Q CA 2.073 57.864 55.803 -0.020 0.000 0.850 279 Q CB -0.834 27.898 28.738 -0.009 0.000 0.901 279 Q HN 0.826 nan 8.270 nan 0.000 0.429 280 S N 0.887 116.571 115.700 -0.026 0.000 2.399 280 S HA -0.140 4.328 4.470 -0.002 0.000 0.231 280 S C 1.373 175.976 174.600 0.006 0.000 1.022 280 S CA 1.250 59.439 58.200 -0.018 0.000 0.983 280 S CB -0.127 63.042 63.200 -0.052 0.000 0.803 280 S HN 0.225 nan 8.310 nan 0.000 0.480 281 D N 1.595 121.992 120.400 -0.005 0.000 2.149 281 D HA 0.039 4.678 4.640 -0.002 0.000 0.201 281 D C 2.031 178.362 176.300 0.052 0.000 0.972 281 D CA 0.681 54.689 54.000 0.013 0.000 0.835 281 D CB -0.207 40.589 40.800 -0.007 0.000 0.966 281 D HN 0.330 nan 8.370 nan 0.000 0.476 282 I N 1.083 121.689 120.570 0.059 0.000 2.113 282 I HA -0.201 3.967 4.170 -0.002 0.000 0.238 282 I C 2.590 178.831 176.117 0.207 0.000 1.070 282 I CA 0.784 62.148 61.300 0.107 0.000 1.332 282 I CB -0.891 37.171 38.000 0.102 0.000 1.044 282 I HN -0.100 nan 8.210 nan 0.000 0.402 283 V N 1.389 121.438 119.914 0.224 0.000 2.295 283 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 283 V C 2.836 179.173 176.094 0.405 0.000 1.049 283 V CA 1.819 64.325 62.300 0.343 0.000 1.024 283 V CB -1.238 30.666 31.823 0.135 0.000 0.648 283 V HN 0.475 nan 8.190 nan 0.000 0.447 284 A N -0.483 122.460 122.820 0.205 0.000 1.873 284 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 284 A C 2.175 179.886 177.584 0.212 0.000 1.193 284 A CA 2.039 54.172 52.037 0.161 0.000 0.629 284 A CB -0.554 18.487 19.000 0.068 0.000 0.826 284 A HN 0.562 nan 8.150 nan 0.000 0.447 285 Q N -0.806 119.093 119.800 0.165 0.000 2.224 285 Q HA -0.086 4.252 4.340 -0.002 0.000 0.203 285 Q C 2.183 178.271 176.000 0.146 0.000 0.970 285 Q CA 1.281 57.158 55.803 0.123 0.000 0.865 285 Q CB -0.785 27.995 28.738 0.070 0.000 0.922 285 Q HN 0.691 nan 8.270 nan 0.000 0.445 286 G N -0.304 108.642 108.800 0.243 0.000 2.422 286 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.218 286 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.218 286 G C 1.095 176.085 174.900 0.150 0.000 1.146 286 G CA 0.296 45.495 45.100 0.164 0.000 0.769 286 G HN 0.245 nan 8.290 nan 0.000 0.547 287 F N 0.738 120.861 119.950 0.289 0.000 2.335 287 F HA 0.334 4.860 4.527 -0.002 0.000 0.296 287 F C 1.901 177.754 175.800 0.088 0.000 1.091 287 F CA 1.108 59.236 58.000 0.214 0.000 1.399 287 F CB 0.395 39.483 39.000 0.146 0.000 1.067 287 F HN 0.442 nan 8.300 nan 0.000 0.520 288 G N -0.798 108.138 108.800 0.226 0.000 2.233 288 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.162 288 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.162 288 G C -0.694 174.254 174.900 0.080 0.000 1.327 288 G CA -0.356 44.811 45.100 0.111 0.000 1.187 288 G HN 0.125 nan 8.290 nan 0.000 0.479 289 S N 0.038 115.762 115.700 0.041 0.000 2.558 289 S HA 0.273 4.742 4.470 -0.002 0.000 0.288 289 S C 1.903 176.514 174.600 0.019 0.000 1.318 289 S CA 0.212 58.417 58.200 0.009 0.000 1.056 289 S CB 0.226 63.411 63.200 -0.026 0.000 0.853 289 S HN 0.695 nan 8.310 nan 0.000 0.505 290 L N 4.402 125.632 121.223 0.011 0.000 2.456 290 L HA 0.026 4.364 4.340 -0.002 0.000 0.224 290 L C 2.464 179.395 176.870 0.102 0.000 1.148 290 L CA 0.910 55.781 54.840 0.051 0.000 0.825 290 L CB -0.821 41.269 42.059 0.050 0.000 0.937 290 L HN 0.904 nan 8.230 nan 0.000 0.450 291 G N -0.245 108.557 108.800 0.003 0.000 2.625 291 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.214 291 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.214 291 G C 1.298 176.216 174.900 0.030 0.000 1.132 291 G CA 0.154 45.255 45.100 0.002 0.000 0.782 291 G HN 0.350 nan 8.290 nan 0.000 0.538 292 L N -0.538 120.682 121.223 -0.005 0.000 2.959 292 L HA 0.458 4.797 4.340 -0.002 0.000 0.259 292 L C 0.219 177.020 176.870 -0.116 0.000 1.185 292 L CA -0.404 54.383 54.840 -0.088 0.000 0.998 292 L CB 0.446 42.456 42.059 -0.081 0.000 1.337 292 L HN 0.117 nan 8.230 nan 0.000 0.555 293 M N 1.523 121.097 119.600 -0.043 0.000 2.129 293 M HA 0.338 4.816 4.480 -0.002 0.000 0.348 293 M C 0.282 176.536 176.300 -0.077 0.000 1.116 293 M CA -0.220 55.033 55.300 -0.079 0.000 1.022 293 M CB 1.085 33.663 32.600 -0.037 0.000 1.599 293 M HN 0.104 nan 8.290 nan 0.000 0.449 294 T N 1.184 115.683 114.554 -0.093 0.000 2.938 294 T HA 0.969 5.318 4.350 -0.002 0.000 0.285 294 T C -0.438 174.242 174.700 -0.034 0.000 1.028 294 T CA -0.482 61.591 62.100 -0.045 0.000 1.005 294 T CB 1.432 70.305 68.868 0.008 0.000 1.157 294 T HN 0.827 nan 8.240 nan 0.000 0.550 295 S N -0.097 115.601 115.700 -0.003 0.000 2.537 295 S HA 0.700 5.169 4.470 -0.002 0.000 0.270 295 S C -1.536 173.100 174.600 0.060 0.000 1.142 295 S CA -0.897 57.313 58.200 0.017 0.000 0.870 295 S CB 1.504 64.688 63.200 -0.027 0.000 1.112 295 S HN 1.039 nan 8.310 nan 0.000 0.466 296 I N 1.898 122.541 120.570 0.121 0.000 2.569 296 I HA 0.679 4.848 4.170 -0.002 0.000 0.290 296 I C -1.818 174.430 176.117 0.218 0.000 1.088 296 I CA -1.008 60.395 61.300 0.171 0.000 1.047 296 I CB 1.919 40.040 38.000 0.202 0.000 1.237 296 I HN 0.849 nan 8.210 nan 0.000 0.421 297 L N 8.706 130.033 121.223 0.173 0.000 2.264 297 L HA 0.714 5.053 4.340 -0.002 0.000 0.289 297 L C -1.291 175.652 176.870 0.122 0.000 1.044 297 L CA -0.181 54.732 54.840 0.121 0.000 0.807 297 L CB 1.217 43.295 42.059 0.033 0.000 1.192 297 L HN 0.403 nan 8.230 nan 0.000 0.425 298 V N 3.865 123.854 119.914 0.126 0.000 2.604 298 V HA 0.605 4.724 4.120 -0.002 0.000 0.305 298 V C 0.248 176.298 176.094 -0.074 0.000 1.043 298 V CA -0.384 61.873 62.300 -0.071 0.000 0.888 298 V CB 2.111 34.015 31.823 0.134 0.000 0.995 298 V HN 0.904 nan 8.190 nan 0.000 0.429 299 T N 2.135 116.542 114.554 -0.245 0.000 2.927 299 T HA 0.427 4.776 4.350 -0.002 0.000 0.281 299 T C -1.967 172.705 174.700 -0.047 0.000 0.998 299 T CA -1.995 60.038 62.100 -0.112 0.000 1.019 299 T CB 1.836 70.617 68.868 -0.144 0.000 1.061 299 T HN 0.378 nan 8.240 nan 0.000 0.518 300 P HA -0.127 nan 4.420 nan 0.000 0.216 300 P C 1.248 178.550 177.300 0.002 0.000 1.153 300 P CA 1.178 64.311 63.100 0.054 0.000 0.858 300 P CB -0.008 31.713 31.700 0.035 0.000 0.789 301 D N -1.885 118.488 120.400 -0.044 0.000 2.317 301 D HA -0.015 4.623 4.640 -0.002 0.000 0.211 301 D C 1.370 177.663 176.300 -0.012 0.000 0.966 301 D CA 1.120 55.095 54.000 -0.042 0.000 0.876 301 D CB -0.911 39.858 40.800 -0.052 0.000 0.927 301 D HN 0.227 nan 8.370 nan 0.000 0.519 302 G N 1.427 110.191 108.800 -0.061 0.000 2.176 302 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.252 302 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.252 302 G C 0.883 175.772 174.900 -0.018 0.000 1.024 302 G CA 0.446 45.507 45.100 -0.066 0.000 0.755 302 G HN 0.326 nan 8.290 nan 0.000 0.507 303 K N -0.564 119.788 120.400 -0.079 0.000 2.391 303 K HA 0.162 4.481 4.320 -0.002 0.000 0.197 303 K C 0.689 177.314 176.600 0.043 0.000 1.087 303 K CA 0.701 57.021 56.287 0.056 0.000 1.012 303 K CB 0.695 33.215 32.500 0.033 0.000 0.925 303 K HN 0.371 nan 8.250 nan 0.000 0.547 304 T N 1.673 116.095 114.554 -0.220 0.000 2.807 304 T HA 0.638 4.987 4.350 -0.002 0.000 0.279 304 T C -0.792 173.652 174.700 -0.426 0.000 0.993 304 T CA -0.430 61.584 62.100 -0.143 0.000 0.970 304 T CB 0.838 69.651 68.868 -0.093 0.000 0.950 304 T HN -0.183 nan 8.240 nan 0.000 0.441 305 F N 0.919 120.886 119.950 0.028 0.000 2.599 305 F HA 0.594 5.120 4.527 -0.002 0.000 0.311 305 F C 0.197 176.001 175.800 0.006 0.000 1.076 305 F CA -1.042 56.974 58.000 0.027 0.000 0.937 305 F CB 2.026 41.042 39.000 0.028 0.000 1.282 305 F HN 0.428 nan 8.300 nan 0.000 0.460 306 E N 1.381 121.692 120.200 0.186 0.000 2.260 306 E HA 0.501 4.850 4.350 -0.002 0.000 0.266 306 E C -1.628 175.018 176.600 0.076 0.000 0.887 306 E CA -0.472 55.976 56.400 0.079 0.000 0.777 306 E CB 1.845 31.553 29.700 0.014 0.000 1.205 306 E HN 0.671 nan 8.360 nan 0.000 0.414 307 S N 3.304 119.025 115.700 0.036 0.000 2.503 307 S HA 0.723 5.192 4.470 -0.002 0.000 0.301 307 S C -0.638 173.963 174.600 0.001 0.000 1.087 307 S CA -0.660 57.558 58.200 0.030 0.000 1.042 307 S CB 1.734 64.949 63.200 0.025 0.000 1.043 307 S HN 0.597 nan 8.310 nan 0.000 0.489 308 E N 0.986 121.190 120.200 0.005 0.000 2.401 308 E HA 0.620 4.969 4.350 -0.002 0.000 0.280 308 E C -0.862 175.714 176.600 -0.040 0.000 1.039 308 E CA -1.517 54.877 56.400 -0.009 0.000 0.814 308 E CB 0.982 30.637 29.700 -0.075 0.000 1.275 308 E HN 0.845 nan 8.360 nan 0.000 0.448 309 A N 0.901 123.671 122.820 -0.082 0.000 2.483 309 A HA 0.478 4.797 4.320 -0.002 0.000 0.238 309 A C 1.041 178.433 177.584 -0.320 0.000 1.070 309 A CA 0.434 52.318 52.037 -0.255 0.000 0.770 309 A CB 0.383 19.053 19.000 -0.550 0.000 1.008 309 A HN 0.878 nan 8.150 nan 0.000 0.497 310 A N 1.397 124.056 122.820 -0.269 0.000 2.123 310 A HA 0.229 4.547 4.320 -0.002 0.000 0.214 310 A C 0.954 178.454 177.584 -0.139 0.000 1.152 310 A CA 1.244 53.182 52.037 -0.164 0.000 0.728 310 A CB -0.831 18.115 19.000 -0.090 0.000 0.814 310 A HN 1.097 nan 8.150 nan 0.000 0.464 311 H N -2.203 116.851 119.070 -0.028 0.000 2.534 311 H HA 0.637 5.192 4.556 -0.002 0.000 0.364 311 H C 0.912 176.214 175.328 -0.042 0.000 1.328 311 H CA -0.593 55.433 56.048 -0.036 0.000 1.415 311 H CB -0.131 29.609 29.762 -0.038 0.000 1.573 311 H HN 0.088 nan 8.280 nan 0.000 0.601 312 G N -1.286 107.626 108.800 0.187 0.000 2.494 312 G HA2 0.211 4.170 3.960 -0.002 0.000 0.270 312 G HA3 0.211 4.170 3.960 -0.002 0.000 0.270 312 G C 0.795 175.777 174.900 0.137 0.000 1.423 312 G CA -0.193 44.964 45.100 0.094 0.000 1.055 312 G HN 0.933 nan 8.290 nan 0.000 0.536 313 T N -2.660 111.914 114.554 0.033 0.000 3.160 313 T HA 0.077 4.426 4.350 -0.002 0.000 0.257 313 T C 0.858 175.551 174.700 -0.011 0.000 1.147 313 T CA 0.594 62.694 62.100 -0.000 0.000 1.064 313 T CB -0.413 68.422 68.868 -0.055 0.000 0.949 313 T HN 1.370 nan 8.240 nan 0.000 0.526 314 V N 1.173 121.065 119.914 -0.037 0.000 5.961 314 V HA -0.273 3.846 4.120 -0.002 0.000 0.311 314 V C 1.627 177.722 176.094 0.001 0.000 0.552 314 V CA 0.804 63.030 62.300 -0.123 0.000 0.641 314 V CB -3.492 28.189 31.823 -0.237 0.000 0.286 314 V HN 0.656 nan 8.190 nan 0.000 0.939 315 T N 0.306 114.889 114.554 0.048 0.000 2.665 315 T HA -0.239 4.110 4.350 -0.002 0.000 0.268 315 T C 1.963 176.777 174.700 0.190 0.000 1.035 315 T CA 2.279 64.466 62.100 0.145 0.000 1.151 315 T CB -0.186 68.753 68.868 0.119 0.000 0.862 315 T HN 0.760 nan 8.240 nan 0.000 0.438 316 R N 0.326 120.905 120.500 0.132 0.000 2.103 316 R HA -0.150 4.189 4.340 -0.002 0.000 0.242 316 R C 2.290 178.765 176.300 0.292 0.000 1.142 316 R CA 1.650 57.857 56.100 0.179 0.000 0.960 316 R CB -0.686 29.709 30.300 0.159 0.000 0.858 316 R HN 0.518 nan 8.270 nan 0.000 0.439 317 H N -0.679 118.448 119.070 0.095 0.000 2.389 317 H HA -0.109 4.446 4.556 -0.002 0.000 0.299 317 H C 1.730 177.166 175.328 0.181 0.000 1.081 317 H CA 1.031 57.143 56.048 0.107 0.000 1.345 317 H CB -0.653 29.156 29.762 0.079 0.000 1.393 317 H HN 0.243 nan 8.280 nan 0.000 0.520 318 Y N 1.981 122.409 120.300 0.213 0.000 2.207 318 Y HA -0.210 4.339 4.550 -0.002 0.000 0.287 318 Y C 2.142 178.171 175.900 0.214 0.000 1.156 318 Y CA 1.226 59.444 58.100 0.198 0.000 1.182 318 Y CB 0.054 38.594 38.460 0.133 0.000 0.979 318 Y HN -0.070 nan 8.280 nan 0.000 0.521 319 R N 0.784 121.346 120.500 0.102 0.000 2.105 319 R HA -0.159 4.180 4.340 -0.002 0.000 0.239 319 R C 1.992 178.269 176.300 -0.039 0.000 1.135 319 R CA 1.813 57.907 56.100 -0.009 0.000 0.967 319 R CB -0.561 29.773 30.300 0.057 0.000 0.861 319 R HN 0.444 nan 8.270 nan 0.000 0.442 320 K N -0.832 119.583 120.400 0.026 0.000 2.103 320 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 320 K C 2.052 178.645 176.600 -0.011 0.000 1.052 320 K CA 1.096 57.387 56.287 0.006 0.000 0.945 320 K CB -0.364 32.149 32.500 0.021 0.000 0.722 320 K HN 0.118 nan 8.250 nan 0.000 0.443 321 Y N 2.466 122.717 120.300 -0.081 0.000 2.224 321 Y HA -0.246 4.303 4.550 -0.002 0.000 0.289 321 Y C 2.080 177.886 175.900 -0.156 0.000 1.146 321 Y CA 1.572 59.625 58.100 -0.078 0.000 1.182 321 Y CB -0.008 38.451 38.460 -0.001 0.000 0.983 321 Y HN 0.078 nan 8.280 nan 0.000 0.524 322 Q N -0.162 119.476 119.800 -0.270 0.000 2.170 322 Q HA -0.160 4.178 4.340 -0.002 0.000 0.203 322 Q C 1.634 177.491 176.000 -0.239 0.000 0.976 322 Q CA 1.313 56.932 55.803 -0.305 0.000 0.858 322 Q CB 0.003 28.547 28.738 -0.325 0.000 0.907 322 Q HN 0.343 nan 8.270 nan 0.000 0.433 323 K N -0.947 119.340 120.400 -0.189 0.000 2.444 323 K HA 0.094 4.413 4.320 -0.002 0.000 0.193 323 K C 1.089 177.600 176.600 -0.148 0.000 1.024 323 K CA 0.822 57.028 56.287 -0.135 0.000 1.077 323 K CB 0.740 33.188 32.500 -0.088 0.000 0.833 323 K HN 0.350 nan 8.250 nan 0.000 0.517 324 G N 1.951 110.616 108.800 -0.224 0.000 2.159 324 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.256 324 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.256 324 G C -0.013 174.816 174.900 -0.119 0.000 0.977 324 G CA 0.326 45.301 45.100 -0.208 0.000 0.652 324 G HN 0.427 nan 8.290 nan 0.000 0.531 325 E N 0.597 120.743 120.200 -0.090 0.000 2.383 325 E HA 0.327 4.676 4.350 -0.002 0.000 0.264 325 E C 0.584 177.176 176.600 -0.014 0.000 1.050 325 E CA -0.411 55.964 56.400 -0.041 0.000 0.896 325 E CB 0.347 30.028 29.700 -0.032 0.000 0.982 325 E HN 0.424 nan 8.360 nan 0.000 0.424 326 E N 1.381 121.583 120.200 0.003 0.000 2.442 326 E HA -0.011 4.338 4.350 -0.002 0.000 0.262 326 E C -0.815 175.797 176.600 0.021 0.000 1.004 326 E CA 0.285 56.702 56.400 0.028 0.000 0.928 326 E CB 0.587 30.309 29.700 0.037 0.000 0.937 326 E HN 0.492 nan 8.360 nan 0.000 0.446 327 T N 0.219 114.802 114.554 0.048 0.000 2.906 327 T HA 0.414 4.763 4.350 -0.002 0.000 0.295 327 T C -0.468 174.239 174.700 0.011 0.000 1.061 327 T CA -0.925 61.167 62.100 -0.012 0.000 1.000 327 T CB 1.770 70.681 68.868 0.071 0.000 1.103 327 T HN 0.179 nan 8.240 nan 0.000 0.486 328 S N 1.515 117.161 115.700 -0.090 0.000 2.216 328 S HA 0.468 4.937 4.470 -0.002 0.000 0.156 328 S C -0.539 174.068 174.600 0.011 0.000 1.665 328 S CA -0.547 57.639 58.200 -0.022 0.000 1.262 328 S CB -0.234 62.913 63.200 -0.088 0.000 1.207 328 S HN 0.863 nan 8.310 nan 0.000 0.427 329 T N 3.409 118.037 114.554 0.124 0.000 2.837 329 T HA 0.334 4.683 4.350 -0.002 0.000 0.285 329 T C 0.049 174.778 174.700 0.048 0.000 0.984 329 T CA -0.584 61.629 62.100 0.187 0.000 1.049 329 T CB 0.781 69.788 68.868 0.231 0.000 0.947 329 T HN 0.487 nan 8.240 nan 0.000 0.472 330 N N 1.347 120.022 118.700 -0.042 0.000 2.470 330 N HA 0.137 4.876 4.740 -0.002 0.000 0.268 330 N C 0.584 176.109 175.510 0.026 0.000 1.136 330 N CA -0.085 52.897 53.050 -0.114 0.000 0.961 330 N CB 0.928 39.320 38.487 -0.159 0.000 1.067 330 N HN 0.437 nan 8.380 nan 0.000 0.468 331 S N 3.190 118.975 115.700 0.142 0.000 2.517 331 S HA 0.178 4.647 4.470 -0.002 0.000 0.214 331 S C 1.889 176.683 174.600 0.322 0.000 0.991 331 S CA -0.384 57.985 58.200 0.281 0.000 0.906 331 S CB 0.023 63.436 63.200 0.356 0.000 0.789 331 S HN 0.594 nan 8.310 nan 0.000 0.513 332 I N 2.260 123.000 120.570 0.283 0.000 2.113 332 I HA -0.329 3.840 4.170 -0.002 0.000 0.242 332 I C 2.770 179.055 176.117 0.279 0.000 1.064 332 I CA 1.554 63.028 61.300 0.290 0.000 1.320 332 I CB -0.534 37.533 38.000 0.113 0.000 1.028 332 I HN 0.313 nan 8.210 nan 0.000 0.406 333 A N -0.125 122.813 122.820 0.197 0.000 1.908 333 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 333 A C 2.469 180.224 177.584 0.285 0.000 1.181 333 A CA 2.348 54.494 52.037 0.182 0.000 0.627 333 A CB -0.794 18.310 19.000 0.173 0.000 0.818 333 A HN 0.426 nan 8.150 nan 0.000 0.445 334 S N -0.373 115.543 115.700 0.360 0.000 2.382 334 S HA -0.079 4.390 4.470 -0.002 0.000 0.228 334 S C 1.772 176.629 174.600 0.427 0.000 1.027 334 S CA 1.344 59.804 58.200 0.432 0.000 0.991 334 S CB -0.444 63.053 63.200 0.495 0.000 0.823 334 S HN 0.548 nan 8.310 nan 0.000 0.469 335 I N 0.153 120.951 120.570 0.380 0.000 2.252 335 I HA -0.153 4.015 4.170 -0.002 0.000 0.245 335 I C 1.658 177.958 176.117 0.304 0.000 1.102 335 I CA 1.214 62.699 61.300 0.308 0.000 1.385 335 I CB -0.262 37.906 38.000 0.280 0.000 1.064 335 I HN 0.216 nan 8.210 nan 0.000 0.414 336 F N 0.815 120.844 119.950 0.133 0.000 2.407 336 F HA -0.052 4.474 4.527 -0.002 0.000 0.299 336 F C 2.452 178.299 175.800 0.078 0.000 1.097 336 F CA 0.843 58.893 58.000 0.083 0.000 1.422 336 F CB -0.728 38.303 39.000 0.052 0.000 1.067 336 F HN -0.012 nan 8.300 nan 0.000 0.539 337 A N -0.853 122.127 122.820 0.267 0.000 1.898 337 A HA -0.185 4.134 4.320 -0.002 0.000 0.216 337 A C 1.993 179.574 177.584 -0.004 0.000 1.181 337 A CA 1.360 53.475 52.037 0.130 0.000 0.620 337 A CB -1.251 17.862 19.000 0.189 0.000 0.819 337 A HN 0.479 nan 8.150 nan 0.000 0.442 338 W N 0.227 121.533 121.300 0.009 0.000 2.379 338 W HA -0.080 4.579 4.660 -0.002 0.000 0.307 338 W C 2.945 179.431 176.519 -0.054 0.000 1.200 338 W CA 1.605 58.915 57.345 -0.059 0.000 1.297 338 W CB -0.605 28.764 29.460 -0.152 0.000 1.140 338 W HN 0.241 nan 8.180 nan 0.000 0.507 339 S N 0.074 115.831 115.700 0.095 0.000 2.351 339 S HA -0.242 4.226 4.470 -0.002 0.000 0.220 339 S C 1.798 176.357 174.600 -0.068 0.000 1.035 339 S CA 1.711 59.863 58.200 -0.080 0.000 1.031 339 S CB -0.345 62.632 63.200 -0.373 0.000 0.928 339 S HN 0.075 nan 8.310 nan 0.000 0.433 340 R N 0.816 121.287 120.500 -0.049 0.000 2.096 340 R HA 0.022 4.361 4.340 -0.002 0.000 0.235 340 R C 2.412 178.677 176.300 -0.058 0.000 1.127 340 R CA 1.295 57.371 56.100 -0.040 0.000 0.968 340 R CB -1.182 29.130 30.300 0.020 0.000 0.861 340 R HN 0.466 nan 8.270 nan 0.000 0.440 341 G N -0.069 108.705 108.800 -0.042 0.000 2.418 341 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.217 341 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.217 341 G C 1.356 176.233 174.900 -0.038 0.000 1.158 341 G CA 0.536 45.601 45.100 -0.058 0.000 0.771 341 G HN 0.234 nan 8.290 nan 0.000 0.545 342 L N -0.042 121.190 121.223 0.015 0.000 2.141 342 L HA 0.027 4.366 4.340 -0.002 0.000 0.209 342 L C 2.708 179.583 176.870 0.008 0.000 1.094 342 L CA 0.058 54.933 54.840 0.059 0.000 0.763 342 L CB -0.327 41.830 42.059 0.163 0.000 0.908 342 L HN 0.129 nan 8.230 nan 0.000 0.437 343 L N 0.240 121.442 121.223 -0.035 0.000 2.012 343 L HA -0.206 4.132 4.340 -0.002 0.000 0.210 343 L C 2.601 179.401 176.870 -0.116 0.000 1.073 343 L CA 1.885 56.684 54.840 -0.069 0.000 0.748 343 L CB -0.814 41.187 42.059 -0.095 0.000 0.891 343 L HN 0.248 nan 8.230 nan 0.000 0.431 344 K N -0.424 119.864 120.400 -0.187 0.000 2.097 344 K HA -0.192 4.127 4.320 -0.002 0.000 0.206 344 K C 2.093 178.596 176.600 -0.161 0.000 1.049 344 K CA 0.945 57.042 56.287 -0.316 0.000 0.933 344 K CB -0.326 31.840 32.500 -0.556 0.000 0.717 344 K HN 0.183 nan 8.250 nan 0.000 0.442 345 R N 0.753 121.209 120.500 -0.073 0.000 2.073 345 R HA -0.067 4.272 4.340 -0.002 0.000 0.234 345 R C 2.251 178.550 176.300 -0.002 0.000 1.134 345 R CA 1.969 58.065 56.100 -0.007 0.000 0.952 345 R CB -1.119 29.194 30.300 0.022 0.000 0.850 345 R HN 0.267 nan 8.270 nan 0.000 0.433 346 G N -0.210 108.586 108.800 -0.007 0.000 2.432 346 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.219 346 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.219 346 G C 1.206 176.101 174.900 -0.009 0.000 1.135 346 G CA 0.794 45.895 45.100 0.001 0.000 0.767 346 G HN 0.465 nan 8.290 nan 0.000 0.550 347 E N -0.247 119.932 120.200 -0.035 0.000 2.076 347 E HA 0.070 4.419 4.350 -0.002 0.000 0.190 347 E C 2.535 179.130 176.600 -0.007 0.000 0.979 347 E CA 0.213 56.593 56.400 -0.033 0.000 0.807 347 E CB -0.099 29.557 29.700 -0.073 0.000 0.761 347 E HN 0.372 nan 8.360 nan 0.000 0.454 348 L N 1.010 122.232 121.223 -0.001 0.000 2.141 348 L HA -0.158 4.180 4.340 -0.002 0.000 0.209 348 L C 1.403 178.296 176.870 0.039 0.000 1.094 348 L CA 0.786 55.650 54.840 0.039 0.000 0.763 348 L CB -0.103 41.998 42.059 0.069 0.000 0.908 348 L HN 0.039 nan 8.230 nan 0.000 0.437 349 D N -0.805 119.613 120.400 0.030 0.000 2.350 349 D HA -0.024 4.615 4.640 -0.002 0.000 0.213 349 D C 0.195 176.509 176.300 0.022 0.000 1.031 349 D CA 0.165 54.184 54.000 0.031 0.000 0.861 349 D CB -0.047 40.773 40.800 0.032 0.000 0.926 349 D HN 0.136 nan 8.370 nan 0.000 0.520 350 N N 0.894 119.603 118.700 0.016 0.000 2.725 350 N HA -0.140 4.599 4.740 -0.002 0.000 0.251 350 N C -0.593 174.924 175.510 0.012 0.000 1.031 350 N CA 1.062 54.119 53.050 0.012 0.000 0.720 350 N CB -1.839 36.656 38.487 0.014 0.000 0.930 350 N HN 0.279 nan 8.380 nan 0.000 0.543 351 T N -2.699 111.862 114.554 0.012 0.000 3.332 351 T HA 0.337 4.686 4.350 -0.002 0.000 0.385 351 T C -1.044 173.664 174.700 0.014 0.000 1.695 351 T CA -1.473 60.635 62.100 0.013 0.000 1.397 351 T CB 1.958 70.834 68.868 0.015 0.000 1.100 351 T HN -0.080 nan 8.240 nan 0.000 0.669 352 P HA -0.180 nan 4.420 nan 0.000 0.219 352 P C 1.578 178.890 177.300 0.020 0.000 1.144 352 P CA 1.100 64.207 63.100 0.011 0.000 0.806 352 P CB 0.040 31.745 31.700 0.007 0.000 0.771 353 A N -0.118 122.716 122.820 0.024 0.000 1.930 353 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 353 A C 2.226 179.846 177.584 0.061 0.000 1.175 353 A CA 1.323 53.381 52.037 0.036 0.000 0.627 353 A CB -1.494 17.521 19.000 0.025 0.000 0.815 353 A HN 0.192 nan 8.150 nan 0.000 0.443 354 L N -0.102 121.151 121.223 0.050 0.000 2.017 354 L HA -0.167 4.171 4.340 -0.002 0.000 0.208 354 L C 2.478 179.416 176.870 0.112 0.000 1.073 354 L CA 2.158 57.047 54.840 0.080 0.000 0.745 354 L CB -0.926 41.162 42.059 0.048 0.000 0.894 354 L HN 0.472 nan 8.230 nan 0.000 0.432 355 C N -0.434 118.897 119.300 0.052 0.000 2.413 355 C HA -0.178 4.281 4.460 -0.002 0.000 0.277 355 C C 2.774 177.771 174.990 0.012 0.000 1.265 355 C CA 1.153 60.183 59.018 0.019 0.000 1.752 355 C CB -0.953 26.783 27.740 -0.006 0.000 1.998 355 C HN 0.610 nan 8.230 nan 0.000 0.489 356 K N 0.675 121.093 120.400 0.030 0.000 2.026 356 K HA -0.184 4.134 4.320 -0.002 0.000 0.208 356 K C 1.836 178.440 176.600 0.007 0.000 1.048 356 K CA 1.665 57.959 56.287 0.013 0.000 0.929 356 K CB -0.631 31.886 32.500 0.029 0.000 0.713 356 K HN 0.412 nan 8.250 nan 0.000 0.439 357 F N 1.120 121.025 119.950 -0.075 0.000 2.069 357 F HA -0.176 4.349 4.527 -0.002 0.000 0.298 357 F C 1.980 177.702 175.800 -0.129 0.000 1.113 357 F CA 1.833 59.769 58.000 -0.108 0.000 1.214 357 F CB -0.876 38.073 39.000 -0.086 0.000 0.978 357 F HN 0.127 nan 8.300 nan 0.000 0.474 358 A N 0.680 123.407 122.820 -0.156 0.000 1.917 358 A HA -0.264 4.055 4.320 -0.002 0.000 0.219 358 A C 2.124 179.496 177.584 -0.352 0.000 1.182 358 A CA 2.085 53.959 52.037 -0.272 0.000 0.633 358 A CB -1.027 17.920 19.000 -0.089 0.000 0.819 358 A HN 0.600 nan 8.150 nan 0.000 0.448 359 N N -0.002 118.550 118.700 -0.246 0.000 2.142 359 N HA -0.073 4.665 4.740 -0.002 0.000 0.186 359 N C 1.750 177.104 175.510 -0.261 0.000 1.023 359 N CA 1.553 54.474 53.050 -0.215 0.000 0.852 359 N CB -0.398 38.012 38.487 -0.127 0.000 0.998 359 N HN 0.572 nan 8.380 nan 0.000 0.424 360 I N 0.980 121.367 120.570 -0.305 0.000 2.226 360 I HA -0.250 3.918 4.170 -0.002 0.000 0.245 360 I C 2.351 178.220 176.117 -0.412 0.000 1.100 360 I CA 0.636 61.748 61.300 -0.314 0.000 1.374 360 I CB -0.239 37.569 38.000 -0.319 0.000 1.057 360 I HN 0.060 nan 8.210 nan 0.000 0.413 361 L N 1.179 122.017 121.223 -0.641 0.000 1.990 361 L HA -0.254 4.084 4.340 -0.002 0.000 0.213 361 L C 2.401 179.022 176.870 -0.415 0.000 1.072 361 L CA 1.979 56.447 54.840 -0.621 0.000 0.755 361 L CB -0.786 40.800 42.059 -0.788 0.000 0.889 361 L HN 0.228 nan 8.230 nan 0.000 0.432 362 E N -1.074 118.849 120.200 -0.463 0.000 2.077 362 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 362 E C 2.256 178.781 176.600 -0.125 0.000 0.989 362 E CA 1.389 57.512 56.400 -0.461 0.000 0.800 362 E CB -0.293 29.067 29.700 -0.566 0.000 0.746 362 E HN 0.604 nan 8.360 nan 0.000 0.452 363 S N 0.475 116.093 115.700 -0.136 0.000 2.356 363 S HA -0.161 4.307 4.470 -0.002 0.000 0.223 363 S C 2.128 176.700 174.600 -0.047 0.000 1.032 363 S CA 1.222 59.386 58.200 -0.060 0.000 1.005 363 S CB -0.131 63.020 63.200 -0.082 0.000 0.867 363 S HN 0.328 nan 8.310 nan 0.000 0.449 364 A N 0.450 123.206 122.820 -0.106 0.000 1.902 364 A HA -0.035 4.284 4.320 -0.002 0.000 0.217 364 A C 2.373 179.928 177.584 -0.049 0.000 1.181 364 A CA 2.189 54.170 52.037 -0.093 0.000 0.623 364 A CB -1.526 17.382 19.000 -0.154 0.000 0.818 364 A HN 0.592 nan 8.150 nan 0.000 0.443 365 T N 0.540 115.080 114.554 -0.023 0.000 2.708 365 T HA -0.085 4.264 4.350 -0.002 0.000 0.266 365 T C 1.803 176.620 174.700 0.194 0.000 1.037 365 T CA 1.515 63.665 62.100 0.084 0.000 1.146 365 T CB -0.342 68.644 68.868 0.196 0.000 0.865 365 T HN 0.363 nan 8.240 nan 0.000 0.435 366 L N 0.950 122.294 121.223 0.202 0.000 2.109 366 L HA -0.018 4.321 4.340 -0.002 0.000 0.207 366 L C 2.456 179.405 176.870 0.130 0.000 1.086 366 L CA 0.850 55.804 54.840 0.191 0.000 0.760 366 L CB -0.576 41.598 42.059 0.193 0.000 0.910 366 L HN 0.211 nan 8.230 nan 0.000 0.437 367 N N -0.388 118.363 118.700 0.084 0.000 2.309 367 N HA -0.121 4.618 4.740 -0.002 0.000 0.182 367 N C 1.763 177.312 175.510 0.066 0.000 1.018 367 N CA 1.305 54.390 53.050 0.059 0.000 0.876 367 N CB -0.271 38.231 38.487 0.026 0.000 0.972 367 N HN 0.235 nan 8.380 nan 0.000 0.434 368 T N 0.464 115.060 114.554 0.070 0.000 2.803 368 T HA -0.052 4.297 4.350 -0.002 0.000 0.269 368 T C 2.027 176.819 174.700 0.154 0.000 1.052 368 T CA 0.832 62.973 62.100 0.068 0.000 1.136 368 T CB 0.055 68.908 68.868 -0.024 0.000 0.864 368 T HN 0.004 nan 8.240 nan 0.000 0.467 369 V N 0.505 120.538 119.914 0.199 0.000 2.403 369 V HA -0.021 4.097 4.120 -0.002 0.000 0.239 369 V C 2.478 178.638 176.094 0.111 0.000 1.041 369 V CA 1.096 63.505 62.300 0.182 0.000 1.051 369 V CB -0.577 31.351 31.823 0.174 0.000 0.704 369 V HN 0.243 nan 8.190 nan 0.000 0.472 370 Q N 0.337 120.194 119.800 0.095 0.000 2.135 370 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 370 Q C 2.061 178.095 176.000 0.057 0.000 0.981 370 Q CA 2.152 57.996 55.803 0.069 0.000 0.856 370 Q CB -0.124 28.652 28.738 0.064 0.000 0.902 370 Q HN 0.737 nan 8.270 nan 0.000 0.425 371 Q N -1.519 118.314 119.800 0.056 0.000 2.462 371 Q HA 0.055 4.394 4.340 -0.002 0.000 0.224 371 Q C 0.993 177.019 176.000 0.044 0.000 0.911 371 Q CA 0.747 56.575 55.803 0.043 0.000 0.925 371 Q CB 0.506 29.264 28.738 0.033 0.000 1.063 371 Q HN 0.327 nan 8.270 nan 0.000 0.572 372 D N 0.076 120.507 120.400 0.052 0.000 2.348 372 D HA 0.064 4.703 4.640 -0.002 0.000 0.211 372 D C 0.887 177.226 176.300 0.065 0.000 0.998 372 D CA 0.930 54.960 54.000 0.051 0.000 0.873 372 D CB 0.296 41.124 40.800 0.046 0.000 0.925 372 D HN 0.400 nan 8.370 nan 0.000 0.524 373 G N 1.278 110.125 108.800 0.078 0.000 2.225 373 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.267 373 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.267 373 G C 0.212 175.177 174.900 0.109 0.000 1.024 373 G CA -0.024 45.125 45.100 0.082 0.000 0.784 373 G HN 0.388 nan 8.290 nan 0.000 0.507 374 I N 1.048 121.709 120.570 0.152 0.000 2.297 374 I HA 0.594 4.763 4.170 -0.002 0.000 0.291 374 I C 0.750 177.067 176.117 0.333 0.000 1.033 374 I CA -0.373 61.056 61.300 0.215 0.000 1.253 374 I CB 0.779 38.897 38.000 0.196 0.000 1.396 374 I HN 0.374 nan 8.210 nan 0.000 0.476 375 M N 3.924 123.659 119.600 0.224 0.000 2.683 375 M HA 0.602 5.080 4.480 -0.002 0.000 0.274 375 M C -0.572 175.733 176.300 0.009 0.000 1.272 375 M CA -0.774 54.552 55.300 0.042 0.000 0.833 375 M CB 2.227 34.830 32.600 0.006 0.000 1.708 375 M HN 0.362 nan 8.290 nan 0.000 0.463 376 T N -1.984 112.450 114.554 -0.199 0.000 2.847 376 T HA 0.304 4.652 4.350 -0.002 0.000 0.279 376 T C 0.826 175.459 174.700 -0.113 0.000 0.984 376 T CA -0.705 61.330 62.100 -0.109 0.000 0.988 376 T CB 1.776 70.517 68.868 -0.212 0.000 1.040 376 T HN 0.915 nan 8.240 nan 0.000 0.528 377 K N 0.872 121.091 120.400 -0.303 0.000 2.059 377 K HA -0.251 4.067 4.320 -0.002 0.000 0.212 377 K C 1.840 178.269 176.600 -0.284 0.000 1.050 377 K CA 2.386 58.298 56.287 -0.625 0.000 0.927 377 K CB -0.623 31.234 32.500 -1.072 0.000 0.714 377 K HN 0.857 nan 8.250 nan 0.000 0.447 378 D N 0.655 120.939 120.400 -0.193 0.000 2.158 378 D HA -0.220 4.419 4.640 -0.002 0.000 0.197 378 D C 1.952 178.201 176.300 -0.086 0.000 0.995 378 D CA 1.082 55.013 54.000 -0.114 0.000 0.846 378 D CB -0.296 40.452 40.800 -0.088 0.000 0.941 378 D HN 0.203 nan 8.370 nan 0.000 0.456 379 L N 0.805 121.972 121.223 -0.092 0.000 2.179 379 L HA 0.161 4.499 4.340 -0.002 0.000 0.208 379 L C 2.774 179.633 176.870 -0.018 0.000 1.096 379 L CA 1.234 56.040 54.840 -0.056 0.000 0.779 379 L CB -0.897 41.115 42.059 -0.078 0.000 0.922 379 L HN 0.131 nan 8.230 nan 0.000 0.443 380 A N -0.637 122.181 122.820 -0.004 0.000 1.930 380 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 380 A C 2.192 179.796 177.584 0.034 0.000 1.175 380 A CA 1.236 53.305 52.037 0.053 0.000 0.627 380 A CB -0.710 18.388 19.000 0.163 0.000 0.815 380 A HN 0.373 nan 8.150 nan 0.000 0.443 381 L N -0.846 120.374 121.223 -0.005 0.000 2.265 381 L HA -0.177 4.162 4.340 -0.002 0.000 0.215 381 L C 2.860 179.728 176.870 -0.003 0.000 1.117 381 L CA 0.832 55.667 54.840 -0.007 0.000 0.782 381 L CB -0.526 41.511 42.059 -0.037 0.000 0.914 381 L HN 0.452 nan 8.230 nan 0.000 0.441 382 A N -0.962 121.855 122.820 -0.004 0.000 1.970 382 A HA -0.121 4.198 4.320 -0.002 0.000 0.216 382 A C 2.329 179.914 177.584 0.002 0.000 1.170 382 A CA 1.115 53.150 52.037 -0.003 0.000 0.645 382 A CB -0.752 18.247 19.000 -0.001 0.000 0.816 382 A HN 0.503 nan 8.150 nan 0.000 0.447 383 C N -1.689 117.618 119.300 0.012 0.000 2.450 383 C HA 0.367 4.825 4.460 -0.002 0.000 0.279 383 C C 1.988 176.985 174.990 0.013 0.000 1.335 383 C CA 0.685 59.712 59.018 0.015 0.000 1.749 383 C CB -0.860 26.896 27.740 0.026 0.000 1.963 383 C HN 1.122 nan 8.230 nan 0.000 0.501 384 G N 1.089 109.899 108.800 0.017 0.000 2.151 384 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.156 384 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.156 384 G C -0.345 174.570 174.900 0.025 0.000 1.017 384 G CA 0.088 45.197 45.100 0.015 0.000 0.686 384 G HN 0.642 nan 8.290 nan 0.000 0.503 385 N N 0.230 118.954 118.700 0.040 0.000 2.577 385 N HA 0.322 5.061 4.740 -0.002 0.000 0.275 385 N C -0.009 175.557 175.510 0.093 0.000 1.091 385 N CA -0.732 52.349 53.050 0.053 0.000 0.843 385 N CB 0.333 38.849 38.487 0.047 0.000 1.295 385 N HN 0.072 nan 8.380 nan 0.000 0.530 386 N N 2.088 120.847 118.700 0.098 0.000 2.380 386 N HA 0.084 4.822 4.740 -0.002 0.000 0.255 386 N C -0.767 174.855 175.510 0.187 0.000 1.158 386 N CA -0.074 53.078 53.050 0.170 0.000 0.878 386 N CB 0.577 39.131 38.487 0.111 0.000 1.138 386 N HN 0.564 nan 8.380 nan 0.000 0.509 387 E N 0.723 120.975 120.200 0.087 0.000 2.343 387 E HA 0.169 4.518 4.350 -0.002 0.000 0.269 387 E C 1.002 177.456 176.600 -0.243 0.000 1.047 387 E CA -0.427 55.959 56.400 -0.023 0.000 0.874 387 E CB 1.461 31.137 29.700 -0.040 0.000 1.033 387 E HN -0.091 nan 8.360 nan 0.000 0.409 388 R N 0.872 121.197 120.500 -0.292 0.000 2.395 388 R HA 0.002 4.341 4.340 -0.002 0.000 0.203 388 R C 0.656 176.652 176.300 -0.506 0.000 1.076 388 R CA 0.412 56.175 56.100 -0.562 0.000 1.059 388 R CB -0.195 29.959 30.300 -0.245 0.000 0.860 388 R HN 0.247 nan 8.270 nan 0.000 0.476 389 S N -1.581 113.916 115.700 -0.338 0.000 2.604 389 S HA 0.214 4.682 4.470 -0.002 0.000 0.235 389 S C 1.348 175.859 174.600 -0.149 0.000 1.043 389 S CA 0.211 58.290 58.200 -0.203 0.000 0.997 389 S CB 1.052 64.187 63.200 -0.109 0.000 0.956 389 S HN 0.347 nan 8.310 nan 0.000 0.535 390 A N 1.112 123.838 122.820 -0.157 0.000 2.021 390 A HA 0.284 4.603 4.320 -0.002 0.000 0.216 390 A C 0.609 178.230 177.584 0.063 0.000 1.163 390 A CA 0.602 52.630 52.037 -0.015 0.000 0.676 390 A CB -0.275 18.756 19.000 0.052 0.000 0.818 390 A HN 0.610 nan 8.150 nan 0.000 0.453 391 Y N -4.102 116.209 120.300 0.018 0.000 2.602 391 Y HA 0.770 5.319 4.550 -0.002 0.000 0.342 391 Y C -0.556 175.364 175.900 0.034 0.000 1.029 391 Y CA -1.914 56.198 58.100 0.019 0.000 1.080 391 Y CB 0.713 39.173 38.460 -0.000 0.000 1.284 391 Y HN -0.091 nan 8.280 nan 0.000 0.485 392 V N 1.126 121.221 119.914 0.301 0.000 3.103 392 V HA 0.582 4.701 4.120 -0.002 0.000 0.318 392 V C -0.075 176.177 176.094 0.265 0.000 1.114 392 V CA -0.314 62.117 62.300 0.219 0.000 1.020 392 V CB 2.442 34.383 31.823 0.197 0.000 1.085 392 V HN 1.172 nan 8.190 nan 0.000 0.446 393 T N -0.436 114.237 114.554 0.198 0.000 2.828 393 T HA 0.138 4.487 4.350 -0.002 0.000 0.290 393 T C 1.194 176.008 174.700 0.190 0.000 1.019 393 T CA 0.478 62.684 62.100 0.178 0.000 1.031 393 T CB 0.878 69.829 68.868 0.139 0.000 1.001 393 T HN 0.741 nan 8.240 nan 0.000 0.531 394 T N 1.579 116.233 114.554 0.166 0.000 2.624 394 T HA -0.178 4.171 4.350 -0.002 0.000 0.268 394 T C 1.963 176.788 174.700 0.209 0.000 1.041 394 T CA 2.006 64.215 62.100 0.183 0.000 1.159 394 T CB -0.395 68.573 68.868 0.167 0.000 0.863 394 T HN 0.883 nan 8.240 nan 0.000 0.434 395 E N 1.576 121.880 120.200 0.172 0.000 2.152 395 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 395 E C 1.944 178.620 176.600 0.126 0.000 0.983 395 E CA 0.895 57.380 56.400 0.143 0.000 0.818 395 E CB -0.486 29.289 29.700 0.125 0.000 0.758 395 E HN 0.594 nan 8.360 nan 0.000 0.467 396 E N 0.322 120.606 120.200 0.139 0.000 2.085 396 E HA -0.150 4.198 4.350 -0.002 0.000 0.194 396 E C 1.820 178.499 176.600 0.131 0.000 0.994 396 E CA 1.156 57.627 56.400 0.118 0.000 0.801 396 E CB -0.333 29.440 29.700 0.122 0.000 0.743 396 E HN 0.203 nan 8.360 nan 0.000 0.453 397 F N 1.314 121.305 119.950 0.068 0.000 2.102 397 F HA -0.173 4.352 4.527 -0.002 0.000 0.298 397 F C 1.898 177.731 175.800 0.056 0.000 1.105 397 F CA 1.270 59.309 58.000 0.065 0.000 1.239 397 F CB -0.167 38.878 39.000 0.076 0.000 0.991 397 F HN -0.079 nan 8.300 nan 0.000 0.474 398 L N -0.120 121.110 121.223 0.012 0.000 2.083 398 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 398 L C 2.031 178.830 176.870 -0.120 0.000 1.083 398 L CA 1.593 56.385 54.840 -0.079 0.000 0.752 398 L CB -0.774 41.313 42.059 0.046 0.000 0.899 398 L HN 0.062 nan 8.230 nan 0.000 0.433 399 D N -0.058 120.308 120.400 -0.056 0.000 2.117 399 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 399 D C 2.246 178.495 176.300 -0.084 0.000 0.987 399 D CA 1.391 55.363 54.000 -0.045 0.000 0.829 399 D CB -0.082 40.717 40.800 -0.002 0.000 0.961 399 D HN 0.296 nan 8.370 nan 0.000 0.460 400 A N 0.187 122.933 122.820 -0.124 0.000 1.902 400 A HA -0.138 4.180 4.320 -0.002 0.000 0.217 400 A C 2.403 179.868 177.584 -0.198 0.000 1.181 400 A CA 1.172 53.127 52.037 -0.136 0.000 0.623 400 A CB -0.768 18.158 19.000 -0.123 0.000 0.818 400 A HN 0.151 nan 8.150 nan 0.000 0.443 401 V N -0.031 119.676 119.914 -0.345 0.000 2.358 401 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 401 V C 2.494 178.486 176.094 -0.170 0.000 1.047 401 V CA 2.209 64.325 62.300 -0.307 0.000 1.035 401 V CB -0.659 30.912 31.823 -0.419 0.000 0.658 401 V HN 0.731 nan 8.190 nan 0.000 0.452 402 E N 0.322 120.442 120.200 -0.133 0.000 2.038 402 E HA -0.285 4.064 4.350 -0.002 0.000 0.195 402 E C 2.321 178.903 176.600 -0.031 0.000 1.000 402 E CA 1.712 58.074 56.400 -0.064 0.000 0.803 402 E CB -0.051 29.622 29.700 -0.044 0.000 0.750 402 E HN 0.572 nan 8.360 nan 0.000 0.448 403 K N 0.046 120.428 120.400 -0.031 0.000 2.032 403 K HA -0.215 4.103 4.320 -0.002 0.000 0.209 403 K C 2.383 178.978 176.600 -0.008 0.000 1.048 403 K CA 1.512 57.799 56.287 -0.001 0.000 0.927 403 K CB -0.244 32.252 32.500 -0.005 0.000 0.712 403 K HN -0.044 nan 8.250 nan 0.000 0.441 404 R N 1.637 122.111 120.500 -0.043 0.000 2.091 404 R HA -0.104 4.235 4.340 -0.002 0.000 0.238 404 R C 2.158 178.422 176.300 -0.061 0.000 1.136 404 R CA 1.173 57.244 56.100 -0.048 0.000 0.959 404 R CB -0.622 29.636 30.300 -0.069 0.000 0.856 404 R HN 0.206 nan 8.270 nan 0.000 0.437 405 L N 0.285 121.453 121.223 -0.093 0.000 1.989 405 L HA -0.280 4.059 4.340 -0.002 0.000 0.211 405 L C 2.297 179.102 176.870 -0.109 0.000 1.071 405 L CA 1.928 56.675 54.840 -0.156 0.000 0.749 405 L CB -0.347 41.595 42.059 -0.196 0.000 0.890 405 L HN 0.428 nan 8.230 nan 0.000 0.431 406 Q N -0.445 119.360 119.800 0.007 0.000 2.197 406 Q HA -0.275 4.063 4.340 -0.002 0.000 0.207 406 Q C 2.133 178.230 176.000 0.163 0.000 0.984 406 Q CA 1.997 57.900 55.803 0.167 0.000 0.869 406 Q CB 0.046 28.928 28.738 0.240 0.000 0.906 406 Q HN 0.528 nan 8.270 nan 0.000 0.426 407 K N 0.172 120.614 120.400 0.071 0.000 2.067 407 K HA -0.067 4.251 4.320 -0.002 0.000 0.203 407 K C 1.912 178.528 176.600 0.027 0.000 1.048 407 K CA 0.883 57.202 56.287 0.053 0.000 0.954 407 K CB 0.058 32.574 32.500 0.027 0.000 0.737 407 K HN 0.180 nan 8.250 nan 0.000 0.444 408 E N 1.020 121.212 120.200 -0.015 0.000 2.153 408 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 408 E C 2.007 178.585 176.600 -0.037 0.000 0.988 408 E CA 0.812 57.189 56.400 -0.038 0.000 0.811 408 E CB -0.037 29.615 29.700 -0.079 0.000 0.746 408 E HN 0.278 nan 8.360 nan 0.000 0.466 409 I N 1.098 121.642 120.570 -0.043 0.000 2.617 409 I HA -0.208 3.961 4.170 -0.002 0.000 0.256 409 I C 1.806 177.977 176.117 0.090 0.000 1.167 409 I CA 0.849 62.137 61.300 -0.021 0.000 1.469 409 I CB 0.096 38.016 38.000 -0.133 0.000 1.098 409 I HN -0.036 nan 8.210 nan 0.000 0.436 410 K N 0.912 121.392 120.400 0.133 0.000 2.228 410 K HA -0.155 4.164 4.320 -0.002 0.000 0.205 410 K C 0.643 177.286 176.600 0.072 0.000 1.045 410 K CA 1.291 57.654 56.287 0.127 0.000 0.931 410 K CB -0.202 32.352 32.500 0.091 0.000 0.727 410 K HN 0.589 nan 8.250 nan 0.000 0.458 411 S N 0.000 115.728 115.700 0.046 0.000 2.498 411 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 411 S CA 0.000 58.217 58.200 0.029 0.000 1.107 411 S CB 0.000 63.213 63.200 0.021 0.000 0.593 411 S HN 0.000 nan 8.310 nan 0.000 0.517