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 1k7h_1_B DATA FIRST_RESID 1 DATA SEQUENCE EEDKAYWNKD AQDALDKQLG IKLREKQAKN VIFFLGDGMS LSTVTAARIY DATA SEQUENCE KGGLTGKFER EKISWEEFDF AALSKTYNTD KQVTDSAASA TAYLTGVKTN DATA SEQUENCE QGVIGLDANT VRTNcSYQLD ESLFTYSIAH WFQEAGRSTG VVTSTRVTHA DATA SEQUENCE TPAGTYAHVA DRDWENDSDV VHDREDPEIc DDIAEQLVFR EPGKNFKVIM DATA SEQUENCE GGGRRGFFPE EALDIEDGIP GEREDGKHLI TDWLDDKASQ GATASYVWNR DATA SEQUENCE DDLLAVDIAN TDYLMGLFSY THLDTVLTRD AEMDPTLPEM TKVAIEMLTK DATA SEQUENCE DENGFFLLVE GGRIDHMHHA NQIRQSLAET LDMEEAVSMA LSMTDPEETI DATA SEQUENCE ILVTADHGHT LTITGYADRN TDILDFAGIS DLDDRRYTIL DYGSGPGYHI DATA SEQUENCE TEDGKRYEPT EEDLKDINFR YASAAPKHSA THDGTDVGIW VNGPFAHLFT DATA SEQUENCE GVYEENYIPH ALAYAAcVGT GRTFcD 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.277 176.600 -0.539 0.000 1.382 1 E CA 0.000 56.237 56.400 -0.272 0.000 0.976 1 E CB 0.000 29.614 29.700 -0.143 0.000 0.812 2 E N 2.766 122.551 120.200 -0.691 0.000 2.222 2 E HA 0.072 4.420 4.350 -0.004 0.000 0.312 2 E C -0.447 176.044 176.600 -0.183 0.000 1.263 2 E CA 0.156 55.987 56.400 -0.948 0.000 1.356 2 E CB -0.187 29.200 29.700 -0.521 0.000 1.180 2 E HN 0.346 nan 8.360 nan 0.000 0.494 3 D N -0.125 120.214 120.400 -0.102 0.000 2.539 3 D HA 0.022 4.660 4.640 -0.004 0.000 0.276 3 D C 1.080 177.528 176.300 0.246 0.000 1.206 3 D CA -0.743 53.322 54.000 0.108 0.000 1.081 3 D CB 0.658 41.487 40.800 0.048 0.000 1.142 3 D HN -0.006 nan 8.370 nan 0.000 0.595 4 K N -0.516 120.007 120.400 0.204 0.000 2.009 4 K HA -0.211 4.106 4.320 -0.004 0.000 0.210 4 K C 1.949 178.664 176.600 0.191 0.000 1.049 4 K CA 1.744 58.159 56.287 0.213 0.000 0.929 4 K CB -0.652 31.925 32.500 0.128 0.000 0.714 4 K HN 0.425 nan 8.250 nan 0.000 0.440 5 A N 0.363 123.259 122.820 0.127 0.000 1.908 5 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 5 A C 2.111 179.742 177.584 0.077 0.000 1.181 5 A CA 1.622 53.712 52.037 0.088 0.000 0.627 5 A CB -1.050 17.985 19.000 0.058 0.000 0.818 5 A HN 0.634 nan 8.150 nan 0.000 0.445 6 Y N -0.999 119.246 120.300 -0.091 0.000 2.081 6 Y HA -0.302 4.246 4.550 -0.003 0.000 0.280 6 Y C 2.157 177.893 175.900 -0.272 0.000 1.163 6 Y CA 2.224 60.176 58.100 -0.246 0.000 1.135 6 Y CB -0.534 37.687 38.460 -0.399 0.000 0.970 6 Y HN 0.460 nan 8.280 nan 0.000 0.498 7 W N 0.535 121.977 121.300 0.238 0.000 2.402 7 W HA -0.152 4.506 4.660 -0.004 0.000 0.286 7 W C 2.282 178.817 176.519 0.026 0.000 1.221 7 W CA 0.876 58.296 57.345 0.125 0.000 1.257 7 W CB -0.413 29.136 29.460 0.148 0.000 1.120 7 W HN 0.048 nan 8.180 nan 0.000 0.551 8 N N 0.649 119.480 118.700 0.217 0.000 2.188 8 N HA -0.168 4.570 4.740 -0.004 0.000 0.184 8 N C 1.615 177.150 175.510 0.042 0.000 1.018 8 N CA 1.476 54.599 53.050 0.120 0.000 0.858 8 N CB -0.573 37.968 38.487 0.090 0.000 0.989 8 N HN 0.261 nan 8.380 nan 0.000 0.426 9 K N 1.031 121.418 120.400 -0.022 0.000 2.062 9 K HA -0.130 4.188 4.320 -0.004 0.000 0.205 9 K C 1.482 178.020 176.600 -0.103 0.000 1.051 9 K CA 1.392 57.635 56.287 -0.074 0.000 0.941 9 K CB -0.145 32.281 32.500 -0.125 0.000 0.719 9 K HN -0.063 nan 8.250 nan 0.000 0.440 10 D N 0.063 120.358 120.400 -0.176 0.000 2.116 10 D HA -0.189 4.449 4.640 -0.004 0.000 0.193 10 D C 1.707 178.004 176.300 -0.006 0.000 0.998 10 D CA 1.877 55.784 54.000 -0.156 0.000 0.836 10 D CB -0.056 40.620 40.800 -0.207 0.000 0.951 10 D HN 0.381 nan 8.370 nan 0.000 0.449 11 A N -0.301 122.558 122.820 0.065 0.000 1.898 11 A HA -0.166 4.152 4.320 -0.004 0.000 0.216 11 A C 2.176 179.780 177.584 0.034 0.000 1.181 11 A CA 1.210 53.291 52.037 0.073 0.000 0.620 11 A CB -0.616 18.444 19.000 0.101 0.000 0.819 11 A HN 0.168 nan 8.150 nan 0.000 0.442 12 Q N 0.372 120.185 119.800 0.020 0.000 2.096 12 Q HA -0.170 4.168 4.340 -0.004 0.000 0.204 12 Q C 1.544 177.544 176.000 -0.001 0.000 0.982 12 Q CA 1.817 57.625 55.803 0.009 0.000 0.850 12 Q CB -0.569 28.170 28.738 0.002 0.000 0.901 12 Q HN 0.645 nan 8.270 nan 0.000 0.422 13 D N -0.263 120.128 120.400 -0.015 0.000 2.097 13 D HA -0.104 4.534 4.640 -0.004 0.000 0.195 13 D C 1.640 177.937 176.300 -0.005 0.000 0.989 13 D CA 1.518 55.506 54.000 -0.020 0.000 0.827 13 D CB -0.220 40.554 40.800 -0.043 0.000 0.966 13 D HN 0.271 nan 8.370 nan 0.000 0.456 14 A N 0.571 123.393 122.820 0.004 0.000 1.933 14 A HA -0.143 4.175 4.320 -0.004 0.000 0.218 14 A C 2.134 179.727 177.584 0.015 0.000 1.175 14 A CA 1.004 53.050 52.037 0.015 0.000 0.628 14 A CB -0.650 18.368 19.000 0.029 0.000 0.814 14 A HN 0.253 nan 8.150 nan 0.000 0.444 15 L N -0.025 121.207 121.223 0.014 0.000 2.056 15 L HA -0.130 4.208 4.340 -0.004 0.000 0.207 15 L C 1.592 178.468 176.870 0.010 0.000 1.078 15 L CA 2.380 57.227 54.840 0.012 0.000 0.749 15 L CB -0.657 41.410 42.059 0.014 0.000 0.901 15 L HN 0.300 nan 8.230 nan 0.000 0.433 16 D N -0.250 120.154 120.400 0.007 0.000 2.149 16 D HA -0.233 4.405 4.640 -0.004 0.000 0.198 16 D C 2.126 178.432 176.300 0.009 0.000 0.990 16 D CA 1.324 55.327 54.000 0.006 0.000 0.839 16 D CB -0.025 40.776 40.800 0.001 0.000 0.948 16 D HN 0.403 nan 8.370 nan 0.000 0.460 17 K N 0.374 120.780 120.400 0.011 0.000 2.057 17 K HA -0.206 4.111 4.320 -0.004 0.000 0.206 17 K C 2.083 178.694 176.600 0.019 0.000 1.050 17 K CA 1.192 57.489 56.287 0.017 0.000 0.935 17 K CB 0.063 32.575 32.500 0.019 0.000 0.715 17 K HN -0.097 nan 8.250 nan 0.000 0.439 18 Q N 0.924 120.732 119.800 0.012 0.000 2.079 18 Q HA -0.070 4.267 4.340 -0.004 0.000 0.200 18 Q C 1.908 177.914 176.000 0.011 0.000 0.974 18 Q CA 1.444 57.249 55.803 0.004 0.000 0.840 18 Q CB -0.111 28.625 28.738 -0.003 0.000 0.898 18 Q HN 0.397 nan 8.270 nan 0.000 0.430 19 L N -0.855 120.376 121.223 0.013 0.000 2.201 19 L HA -0.021 4.317 4.340 -0.004 0.000 0.212 19 L C 1.978 178.860 176.870 0.020 0.000 1.105 19 L CA 0.938 55.787 54.840 0.015 0.000 0.775 19 L CB -0.443 41.624 42.059 0.012 0.000 0.913 19 L HN 0.385 nan 8.230 nan 0.000 0.440 20 G N -0.414 108.399 108.800 0.022 0.000 2.985 20 G HA2 0.134 4.092 3.960 -0.004 0.000 0.209 20 G HA3 0.134 4.092 3.960 -0.004 0.000 0.209 20 G C 0.703 175.625 174.900 0.037 0.000 1.165 20 G CA -0.410 44.705 45.100 0.026 0.000 0.776 20 G HN 0.149 nan 8.290 nan 0.000 0.541 21 I N 1.010 121.609 120.570 0.048 0.000 2.668 21 I HA 0.055 4.223 4.170 -0.004 0.000 0.285 21 I C 0.391 176.555 176.117 0.078 0.000 1.168 21 I CA 0.137 61.484 61.300 0.078 0.000 1.424 21 I CB 0.903 38.964 38.000 0.101 0.000 1.377 21 I HN -0.065 nan 8.210 nan 0.000 0.560 22 K N 7.703 128.146 120.400 0.073 0.000 2.265 22 K HA 0.463 4.781 4.320 -0.004 0.000 0.267 22 K C -0.792 175.840 176.600 0.054 0.000 0.994 22 K CA -0.480 55.837 56.287 0.049 0.000 0.860 22 K CB 0.811 33.326 32.500 0.025 0.000 1.099 22 K HN 0.471 nan 8.250 nan 0.000 0.448 23 L N 4.055 125.310 121.223 0.053 0.000 2.467 23 L HA 0.250 4.588 4.340 -0.004 0.000 0.270 23 L C 0.459 177.296 176.870 -0.057 0.000 1.205 23 L CA 0.045 54.917 54.840 0.054 0.000 0.828 23 L CB 0.589 42.682 42.059 0.057 0.000 1.101 23 L HN 0.588 nan 8.230 nan 0.000 0.479 24 R N 1.974 122.373 120.500 -0.169 0.000 2.312 24 R HA 0.229 4.567 4.340 -0.004 0.000 0.310 24 R C -0.824 175.091 176.300 -0.641 0.000 1.064 24 R CA -0.276 55.640 56.100 -0.307 0.000 0.983 24 R CB 0.790 30.923 30.300 -0.278 0.000 1.139 24 R HN 0.548 nan 8.270 nan 0.000 0.536 25 E N 3.924 123.791 120.200 -0.555 0.000 2.597 25 E HA 0.083 4.431 4.350 -0.004 0.000 0.235 25 E C -0.766 175.443 176.600 -0.652 0.000 1.155 25 E CA -0.289 55.581 56.400 -0.883 0.000 1.199 25 E CB 0.465 29.974 29.700 -0.320 0.000 1.409 25 E HN 0.375 nan 8.360 nan 0.000 0.453 26 K N 0.142 120.133 120.400 -0.681 0.000 2.502 26 K HA 0.286 4.603 4.320 -0.004 0.000 0.257 26 K C -0.540 175.910 176.600 -0.249 0.000 0.938 26 K CA -1.091 54.990 56.287 -0.344 0.000 0.819 26 K CB 1.706 34.142 32.500 -0.107 0.000 1.333 26 K HN -0.005 nan 8.250 nan 0.000 0.434 27 Q N 1.139 120.933 119.800 -0.009 0.000 2.326 27 Q HA 0.051 4.389 4.340 -0.004 0.000 0.314 27 Q C -0.825 175.208 176.000 0.055 0.000 1.091 27 Q CA 0.173 56.044 55.803 0.113 0.000 0.974 27 Q CB 0.546 29.417 28.738 0.222 0.000 1.220 27 Q HN 0.681 nan 8.270 nan 0.000 0.398 28 A N 4.087 126.942 122.820 0.059 0.000 2.301 28 A HA 0.190 4.508 4.320 -0.004 0.000 0.298 28 A C 0.383 177.991 177.584 0.041 0.000 1.185 28 A CA -0.424 51.642 52.037 0.049 0.000 0.830 28 A CB 1.025 20.073 19.000 0.080 0.000 1.112 28 A HN 1.027 nan 8.150 nan 0.000 0.508 29 K N 1.824 122.240 120.400 0.026 0.000 2.099 29 K HA 0.022 4.340 4.320 -0.004 0.000 0.203 29 K C 0.012 176.635 176.600 0.038 0.000 1.047 29 K CA 0.782 57.084 56.287 0.026 0.000 0.963 29 K CB -0.002 32.509 32.500 0.019 0.000 0.759 29 K HN 0.805 nan 8.250 nan 0.000 0.451 30 N N 0.252 118.908 118.700 -0.073 0.000 2.335 30 N HA 0.266 5.004 4.740 -0.004 0.000 0.304 30 N C -1.554 173.857 175.510 -0.165 0.000 1.135 30 N CA -0.511 52.351 53.050 -0.313 0.000 0.817 30 N CB 2.502 40.533 38.487 -0.760 0.000 1.294 30 N HN -0.185 nan 8.380 nan 0.000 0.497 31 V N 2.232 122.014 119.914 -0.220 0.000 2.482 31 V HA 0.443 4.561 4.120 -0.004 0.000 0.295 31 V C -0.359 175.592 176.094 -0.239 0.000 1.026 31 V CA -0.583 61.675 62.300 -0.070 0.000 0.856 31 V CB 1.466 33.413 31.823 0.208 0.000 1.001 31 V HN 0.520 nan 8.190 nan 0.000 0.424 32 I N 5.459 125.926 120.570 -0.172 0.000 2.354 32 I HA 0.411 4.579 4.170 -0.004 0.000 0.286 32 I C -1.001 175.025 176.117 -0.152 0.000 1.007 32 I CA -0.396 60.769 61.300 -0.226 0.000 1.167 32 I CB 1.363 39.310 38.000 -0.088 0.000 1.320 32 I HN 0.456 nan 8.210 nan 0.000 0.458 33 F N 7.748 127.445 119.950 -0.422 0.000 2.361 33 F HA 0.517 5.041 4.527 -0.004 0.000 0.364 33 F C -0.891 174.721 175.800 -0.314 0.000 1.117 33 F CA -1.092 56.779 58.000 -0.214 0.000 1.071 33 F CB 0.538 39.506 39.000 -0.054 0.000 1.188 33 F HN 0.143 nan 8.300 nan 0.000 0.464 34 F N 6.444 126.476 119.950 0.137 0.000 2.408 34 F HA 0.456 4.980 4.527 -0.004 0.000 0.344 34 F C -0.420 175.427 175.800 0.077 0.000 1.112 34 F CA -0.749 57.288 58.000 0.061 0.000 1.096 34 F CB 1.377 40.320 39.000 -0.095 0.000 1.129 34 F HN 0.174 nan 8.300 nan 0.000 0.486 35 L N 3.682 125.030 121.223 0.209 0.000 2.372 35 L HA 0.540 4.878 4.340 -0.004 0.000 0.273 35 L C -0.326 176.553 176.870 0.015 0.000 0.989 35 L CA -0.212 54.678 54.840 0.084 0.000 0.841 35 L CB 0.978 43.074 42.059 0.061 0.000 1.225 35 L HN 0.684 nan 8.230 nan 0.000 0.414 36 G N 3.727 112.493 108.800 -0.057 0.000 2.393 36 G HA2 0.111 4.068 3.960 -0.004 0.000 0.311 36 G HA3 0.111 4.068 3.960 -0.004 0.000 0.311 36 G C -0.223 174.627 174.900 -0.084 0.000 1.067 36 G CA -0.346 44.720 45.100 -0.057 0.000 1.000 36 G HN 0.660 nan 8.290 nan 0.000 0.422 37 D N 2.262 122.616 120.400 -0.077 0.000 2.358 37 D HA 0.322 4.959 4.640 -0.004 0.000 0.258 37 D C 1.427 177.642 176.300 -0.142 0.000 1.223 37 D CA 1.170 55.097 54.000 -0.123 0.000 0.886 37 D CB 0.792 41.581 40.800 -0.017 0.000 1.120 37 D HN 0.749 nan 8.370 nan 0.000 0.482 38 G N 4.269 112.838 108.800 -0.384 0.000 2.143 38 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.248 38 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.248 38 G C 0.688 175.658 174.900 0.116 0.000 0.991 38 G CA 0.309 45.324 45.100 -0.142 0.000 0.689 38 G HN 0.576 nan 8.290 nan 0.000 0.522 39 M N 2.977 122.586 119.600 0.015 0.000 3.254 39 M HA 0.348 4.826 4.480 -0.004 0.000 0.257 39 M C 1.280 177.653 176.300 0.123 0.000 1.490 39 M CA 0.353 55.713 55.300 0.101 0.000 1.620 39 M CB -0.329 32.307 32.600 0.061 0.000 1.157 39 M HN 0.564 nan 8.290 nan 0.000 0.541 40 S N 2.115 117.895 115.700 0.134 0.000 2.589 40 S HA 0.111 4.579 4.470 -0.004 0.000 0.265 40 S C 1.137 175.833 174.600 0.160 0.000 1.342 40 S CA -0.682 57.587 58.200 0.115 0.000 1.005 40 S CB 0.792 64.037 63.200 0.074 0.000 0.909 40 S HN 0.768 nan 8.310 nan 0.000 0.555 41 L N 1.463 122.779 121.223 0.155 0.000 2.079 41 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 41 L C 3.058 180.017 176.870 0.148 0.000 1.081 41 L CA 1.595 56.554 54.840 0.198 0.000 0.752 41 L CB -0.914 41.233 42.059 0.148 0.000 0.896 41 L HN 0.994 nan 8.230 nan 0.000 0.433 42 S N -1.705 114.048 115.700 0.088 0.000 2.382 42 S HA -0.189 4.279 4.470 -0.004 0.000 0.228 42 S C 1.906 176.532 174.600 0.044 0.000 1.027 42 S CA 1.665 59.892 58.200 0.045 0.000 0.991 42 S CB -0.780 62.420 63.200 -0.000 0.000 0.823 42 S HN 0.372 nan 8.310 nan 0.000 0.469 43 T N 2.093 116.695 114.554 0.081 0.000 2.821 43 T HA 0.024 4.372 4.350 -0.004 0.000 0.267 43 T C 1.883 176.630 174.700 0.079 0.000 1.046 43 T CA 1.285 63.448 62.100 0.106 0.000 1.139 43 T CB -0.475 68.522 68.868 0.215 0.000 0.871 43 T HN 0.308 nan 8.240 nan 0.000 0.454 44 V N 1.519 121.507 119.914 0.123 0.000 2.323 44 V HA -0.160 3.958 4.120 -0.004 0.000 0.244 44 V C 2.800 178.907 176.094 0.021 0.000 1.041 44 V CA 1.900 64.259 62.300 0.098 0.000 1.025 44 V CB -1.181 30.780 31.823 0.230 0.000 0.656 44 V HN 0.483 nan 8.190 nan 0.000 0.451 45 T N 0.714 115.302 114.554 0.056 0.000 2.684 45 T HA -0.222 4.126 4.350 -0.004 0.000 0.267 45 T C 2.057 176.762 174.700 0.009 0.000 1.036 45 T CA 1.870 63.987 62.100 0.029 0.000 1.148 45 T CB -0.495 68.400 68.868 0.045 0.000 0.863 45 T HN 0.566 nan 8.240 nan 0.000 0.436 46 A N 1.226 124.050 122.820 0.006 0.000 1.933 46 A HA 0.180 4.498 4.320 -0.004 0.000 0.218 46 A C 2.596 180.181 177.584 0.001 0.000 1.175 46 A CA 1.801 53.837 52.037 -0.002 0.000 0.628 46 A CB -0.966 18.016 19.000 -0.030 0.000 0.814 46 A HN 0.520 nan 8.150 nan 0.000 0.444 47 A N -0.448 122.354 122.820 -0.031 0.000 1.968 47 A HA -0.085 4.233 4.320 -0.004 0.000 0.217 47 A C 2.218 179.782 177.584 -0.033 0.000 1.169 47 A CA 1.410 53.420 52.037 -0.044 0.000 0.638 47 A CB -0.473 18.469 19.000 -0.097 0.000 0.812 47 A HN 0.549 nan 8.150 nan 0.000 0.446 48 R N 0.074 120.524 120.500 -0.083 0.000 2.083 48 R HA -0.116 4.222 4.340 -0.004 0.000 0.237 48 R C 1.828 178.103 176.300 -0.042 0.000 1.137 48 R CA 1.980 58.014 56.100 -0.110 0.000 0.951 48 R CB -0.399 29.835 30.300 -0.110 0.000 0.851 48 R HN 0.548 nan 8.270 nan 0.000 0.434 49 I N -0.134 120.444 120.570 0.014 0.000 2.315 49 I HA -0.259 3.909 4.170 -0.004 0.000 0.248 49 I C 2.241 178.400 176.117 0.071 0.000 1.117 49 I CA 1.021 62.355 61.300 0.057 0.000 1.404 49 I CB -0.491 37.559 38.000 0.083 0.000 1.071 49 I HN 0.238 nan 8.210 nan 0.000 0.419 50 Y N 2.236 122.505 120.300 -0.052 0.000 2.070 50 Y HA -0.356 4.192 4.550 -0.004 0.000 0.280 50 Y C 2.716 178.553 175.900 -0.105 0.000 1.148 50 Y CA 2.117 60.179 58.100 -0.063 0.000 1.125 50 Y CB -0.262 38.155 38.460 -0.071 0.000 0.975 50 Y HN -0.037 nan 8.280 nan 0.000 0.492 51 K N -0.290 120.103 120.400 -0.012 0.000 2.074 51 K HA -0.193 4.125 4.320 -0.004 0.000 0.209 51 K C 2.260 178.722 176.600 -0.230 0.000 1.048 51 K CA 1.698 57.898 56.287 -0.145 0.000 0.926 51 K CB -0.865 31.559 32.500 -0.127 0.000 0.713 51 K HN 0.520 nan 8.250 nan 0.000 0.444 52 G N -0.172 108.506 108.800 -0.203 0.000 2.432 52 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.219 52 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.219 52 G C 1.485 176.021 174.900 -0.606 0.000 1.135 52 G CA 0.856 45.771 45.100 -0.309 0.000 0.767 52 G HN 0.501 nan 8.290 nan 0.000 0.550 53 G N 0.701 109.236 108.800 -0.441 0.000 2.422 53 G HA2 -0.075 3.883 3.960 -0.004 0.000 0.218 53 G HA3 -0.075 3.883 3.960 -0.004 0.000 0.218 53 G C 1.721 176.361 174.900 -0.433 0.000 1.140 53 G CA 0.622 45.457 45.100 -0.441 0.000 0.775 53 G HN 0.447 nan 8.290 nan 0.000 0.545 54 L N 0.752 121.737 121.223 -0.398 0.000 2.209 54 L HA 0.066 4.404 4.340 -0.004 0.000 0.207 54 L C 2.951 179.653 176.870 -0.280 0.000 1.094 54 L CA 1.538 56.190 54.840 -0.314 0.000 0.790 54 L CB -0.300 41.583 42.059 -0.294 0.000 0.932 54 L HN 0.361 nan 8.230 nan 0.000 0.447 55 T N -4.484 109.878 114.554 -0.319 0.000 3.022 55 T HA 0.286 4.633 4.350 -0.004 0.000 0.250 55 T C 1.469 175.998 174.700 -0.284 0.000 1.060 55 T CA 0.509 62.456 62.100 -0.255 0.000 1.013 55 T CB 0.821 69.559 68.868 -0.217 0.000 0.982 55 T HN 0.409 nan 8.240 nan 0.000 0.508 56 G N 1.597 110.103 108.800 -0.490 0.000 2.176 56 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.253 56 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.253 56 G C 0.834 175.460 174.900 -0.456 0.000 0.979 56 G CA 0.444 45.213 45.100 -0.551 0.000 0.641 56 G HN 0.543 nan 8.290 nan 0.000 0.530 57 K N -0.778 119.404 120.400 -0.364 0.000 2.296 57 K HA 0.378 4.696 4.320 -0.004 0.000 0.200 57 K C 1.496 178.115 176.600 0.031 0.000 1.048 57 K CA 0.527 56.747 56.287 -0.111 0.000 0.966 57 K CB -0.111 32.328 32.500 -0.101 0.000 0.754 57 K HN 0.442 nan 8.250 nan 0.000 0.466 58 F N -0.128 119.805 119.950 -0.027 0.000 2.756 58 F HA -0.443 4.081 4.527 -0.004 0.000 0.240 58 F C 1.481 177.280 175.800 -0.003 0.000 1.487 58 F CA 1.866 59.855 58.000 -0.017 0.000 1.859 58 F CB -1.173 37.823 39.000 -0.006 0.000 1.319 58 F HN 0.012 nan 8.300 nan 0.000 0.230 59 E N 0.250 120.605 120.200 0.258 0.000 2.338 59 E HA -0.072 4.276 4.350 -0.004 0.000 0.197 59 E C 1.704 178.380 176.600 0.127 0.000 1.007 59 E CA 0.912 57.402 56.400 0.151 0.000 0.849 59 E CB -0.158 29.624 29.700 0.136 0.000 0.774 59 E HN 0.230 nan 8.360 nan 0.000 0.506 60 R N 0.756 121.339 120.500 0.138 0.000 2.299 60 R HA 0.067 4.405 4.340 -0.004 0.000 0.197 60 R C 0.600 176.923 176.300 0.038 0.000 0.971 60 R CA 0.168 56.336 56.100 0.114 0.000 1.030 60 R CB -0.152 30.223 30.300 0.124 0.000 0.932 60 R HN 0.155 nan 8.270 nan 0.000 0.477 61 E N 1.968 122.167 120.200 -0.002 0.000 2.425 61 E HA 0.044 4.392 4.350 -0.004 0.000 0.258 61 E C -0.685 175.863 176.600 -0.088 0.000 1.151 61 E CA 0.515 56.875 56.400 -0.067 0.000 0.958 61 E CB 0.556 30.193 29.700 -0.106 0.000 0.968 61 E HN -0.120 nan 8.360 nan 0.000 0.451 62 K N 2.185 122.503 120.400 -0.137 0.000 2.371 62 K HA 0.406 4.724 4.320 -0.004 0.000 0.251 62 K C -0.620 175.798 176.600 -0.302 0.000 0.934 62 K CA -0.915 55.261 56.287 -0.186 0.000 0.798 62 K CB 1.507 33.915 32.500 -0.153 0.000 1.204 62 K HN 0.406 nan 8.250 nan 0.000 0.427 63 I N 2.650 122.954 120.570 -0.444 0.000 2.519 63 I HA -0.062 4.106 4.170 -0.004 0.000 0.287 63 I C 1.895 177.541 176.117 -0.785 0.000 1.047 63 I CA 0.533 61.390 61.300 -0.739 0.000 1.381 63 I CB 1.432 38.763 38.000 -1.116 0.000 1.417 63 I HN 0.888 nan 8.210 nan 0.000 0.540 64 S N 5.800 121.055 115.700 -0.742 0.000 2.372 64 S HA -0.229 4.239 4.470 -0.004 0.000 0.227 64 S C 1.416 175.632 174.600 -0.639 0.000 1.044 64 S CA 1.519 59.402 58.200 -0.528 0.000 1.050 64 S CB -0.750 62.226 63.200 -0.373 0.000 0.901 64 S HN 0.809 nan 8.310 nan 0.000 0.447 65 W N 1.868 122.679 121.300 -0.815 0.000 2.937 65 W HA 0.438 5.096 4.660 -0.003 0.000 0.245 65 W C 1.252 177.168 176.519 -1.005 0.000 1.306 65 W CA 0.020 56.544 57.345 -1.369 0.000 1.470 65 W CB -0.580 28.181 29.460 -1.165 0.000 1.132 65 W HN 0.264 nan 8.180 nan 0.000 0.675 66 E N 0.966 120.785 120.200 -0.635 0.000 2.502 66 E HA -0.090 4.258 4.350 -0.004 0.000 0.194 66 E C 1.573 178.122 176.600 -0.085 0.000 1.062 66 E CA 0.507 56.758 56.400 -0.249 0.000 0.867 66 E CB -0.065 29.473 29.700 -0.270 0.000 0.888 66 E HN 0.430 nan 8.360 nan 0.000 0.510 67 E N 0.290 120.402 120.200 -0.146 0.000 2.427 67 E HA -0.038 4.310 4.350 -0.004 0.000 0.196 67 E C 0.067 176.835 176.600 0.281 0.000 1.028 67 E CA 0.286 56.711 56.400 0.042 0.000 0.864 67 E CB 0.121 29.837 29.700 0.027 0.000 0.813 67 E HN 0.125 nan 8.360 nan 0.000 0.514 68 F N 1.745 121.775 119.950 0.133 0.000 2.506 68 F HA 0.003 4.528 4.527 -0.003 0.000 0.351 68 F C 1.624 177.534 175.800 0.184 0.000 1.136 68 F CA -0.787 57.323 58.000 0.184 0.000 1.298 68 F CB 0.279 39.429 39.000 0.250 0.000 1.145 68 F HN -0.141 nan 8.300 nan 0.000 0.593 69 D N 1.020 121.644 120.400 0.374 0.000 2.317 69 D HA -0.062 4.576 4.640 -0.004 0.000 0.211 69 D C -0.072 176.201 176.300 -0.044 0.000 0.966 69 D CA 1.163 55.249 54.000 0.144 0.000 0.876 69 D CB 0.076 40.935 40.800 0.099 0.000 0.927 69 D HN 0.127 nan 8.370 nan 0.000 0.519 70 F N 0.527 120.625 119.950 0.247 0.000 2.449 70 F HA 0.549 5.074 4.527 -0.003 0.000 0.342 70 F C 0.279 176.220 175.800 0.235 0.000 1.127 70 F CA -1.019 57.115 58.000 0.224 0.000 0.975 70 F CB 1.774 40.901 39.000 0.213 0.000 1.146 70 F HN -0.284 nan 8.300 nan 0.000 0.444 71 A N 2.138 125.092 122.820 0.224 0.000 2.413 71 A HA 1.014 5.332 4.320 -0.004 0.000 0.307 71 A C -1.190 176.410 177.584 0.027 0.000 1.087 71 A CA -0.434 51.615 52.037 0.021 0.000 0.750 71 A CB 1.583 20.529 19.000 -0.091 0.000 1.296 71 A HN 1.035 nan 8.150 nan 0.000 0.423 72 A N 0.366 123.128 122.820 -0.096 0.000 2.593 72 A HA 0.780 5.098 4.320 -0.004 0.000 0.290 72 A C -1.515 176.009 177.584 -0.100 0.000 1.126 72 A CA -0.489 51.565 52.037 0.029 0.000 0.695 72 A CB 0.779 19.977 19.000 0.331 0.000 1.290 72 A HN 0.880 nan 8.150 nan 0.000 0.414 73 L N 0.658 121.865 121.223 -0.025 0.000 2.334 73 L HA 0.733 5.071 4.340 -0.004 0.000 0.276 73 L C 0.227 177.119 176.870 0.037 0.000 1.014 73 L CA -0.601 54.211 54.840 -0.048 0.000 0.815 73 L CB 2.046 44.072 42.059 -0.054 0.000 1.268 73 L HN 0.621 nan 8.230 nan 0.000 0.428 74 S N 1.924 117.645 115.700 0.035 0.000 2.519 74 S HA 0.445 4.913 4.470 -0.004 0.000 0.309 74 S C -0.807 173.847 174.600 0.090 0.000 1.100 74 S CA -0.815 57.442 58.200 0.096 0.000 1.059 74 S CB 0.855 64.114 63.200 0.099 0.000 1.008 74 S HN 0.476 nan 8.310 nan 0.000 0.478 75 K N 2.953 123.419 120.400 0.110 0.000 2.248 75 K HA 0.254 4.571 4.320 -0.004 0.000 0.281 75 K C 0.945 177.601 176.600 0.094 0.000 1.054 75 K CA -0.288 56.084 56.287 0.142 0.000 0.903 75 K CB 0.918 33.547 32.500 0.215 0.000 1.077 75 K HN 0.754 nan 8.250 nan 0.000 0.474 76 T N -1.219 113.413 114.554 0.131 0.000 3.040 76 T HA -0.008 4.340 4.350 -0.004 0.000 0.250 76 T C 0.678 175.422 174.700 0.074 0.000 1.058 76 T CA -0.384 61.773 62.100 0.094 0.000 0.988 76 T CB -0.432 68.524 68.868 0.147 0.000 0.993 76 T HN 0.513 nan 8.240 nan 0.000 0.519 77 Y N 3.592 123.938 120.300 0.077 0.000 2.861 77 Y HA 0.341 4.889 4.550 -0.004 0.000 0.344 77 Y C 0.272 176.208 175.900 0.061 0.000 1.272 77 Y CA -1.406 56.729 58.100 0.059 0.000 1.502 77 Y CB -0.057 38.429 38.460 0.042 0.000 1.333 77 Y HN 0.330 nan 8.280 nan 0.000 0.634 78 N N -0.514 118.259 118.700 0.121 0.000 3.061 78 N HA 0.300 5.037 4.740 -0.004 0.000 0.346 78 N C 0.592 176.166 175.510 0.108 0.000 1.392 78 N CA -0.264 52.796 53.050 0.017 0.000 0.762 78 N CB -0.069 38.424 38.487 0.011 0.000 1.367 78 N HN 0.701 nan 8.380 nan 0.000 0.607 79 T N -4.531 110.054 114.554 0.052 0.000 3.035 79 T HA -0.031 4.317 4.350 -0.004 0.000 0.268 79 T C 0.270 175.005 174.700 0.058 0.000 1.109 79 T CA 1.294 63.435 62.100 0.069 0.000 1.119 79 T CB -0.541 68.345 68.868 0.030 0.000 0.900 79 T HN 0.705 nan 8.240 nan 0.000 0.503 80 D N -1.211 119.215 120.400 0.042 0.000 2.502 80 D HA 0.173 4.811 4.640 -0.004 0.000 0.232 80 D C 0.277 176.594 176.300 0.029 0.000 1.137 80 D CA -0.158 53.855 54.000 0.023 0.000 0.827 80 D CB 0.382 41.177 40.800 -0.009 0.000 1.141 80 D HN 0.107 nan 8.370 nan 0.000 0.517 81 K N 0.672 121.102 120.400 0.050 0.000 2.426 81 K HA 0.335 4.653 4.320 -0.004 0.000 0.251 81 K C 0.777 177.431 176.600 0.089 0.000 0.941 81 K CA -0.442 55.872 56.287 0.045 0.000 0.808 81 K CB 2.503 35.014 32.500 0.019 0.000 1.265 81 K HN -0.143 nan 8.250 nan 0.000 0.432 82 Q N -0.015 119.826 119.800 0.069 0.000 2.079 82 Q HA -0.010 4.327 4.340 -0.004 0.000 0.200 82 Q C 0.273 176.340 176.000 0.112 0.000 0.974 82 Q CA 0.997 56.854 55.803 0.089 0.000 0.840 82 Q CB 0.250 29.011 28.738 0.039 0.000 0.898 82 Q HN 0.177 nan 8.270 nan 0.000 0.430 83 V N 1.549 121.505 119.914 0.070 0.000 2.311 83 V HA 0.132 4.250 4.120 -0.004 0.000 0.275 83 V C 0.054 176.178 176.094 0.049 0.000 1.022 83 V CA -0.447 61.891 62.300 0.064 0.000 0.830 83 V CB 1.265 33.107 31.823 0.032 0.000 1.012 83 V HN 0.095 nan 8.190 nan 0.000 0.452 84 T N 3.909 118.513 114.554 0.083 0.000 2.918 84 T HA 0.204 4.552 4.350 -0.004 0.000 0.302 84 T C 0.149 174.903 174.700 0.090 0.000 1.045 84 T CA -0.544 61.604 62.100 0.079 0.000 1.114 84 T CB 0.554 69.490 68.868 0.113 0.000 0.965 84 T HN 0.926 nan 8.240 nan 0.000 0.540 85 D N 2.406 122.842 120.400 0.060 0.000 2.447 85 D HA 0.214 4.852 4.640 -0.004 0.000 0.265 85 D C 1.094 177.520 176.300 0.211 0.000 1.250 85 D CA -0.505 53.557 54.000 0.104 0.000 1.046 85 D CB 0.105 40.900 40.800 -0.007 0.000 1.095 85 D HN 0.395 nan 8.370 nan 0.000 0.555 86 S N -0.943 114.931 115.700 0.291 0.000 2.436 86 S HA 0.056 4.524 4.470 -0.004 0.000 0.228 86 S C 1.835 176.476 174.600 0.069 0.000 1.014 86 S CA 0.640 59.005 58.200 0.274 0.000 0.950 86 S CB -0.338 63.059 63.200 0.327 0.000 0.784 86 S HN 0.638 nan 8.310 nan 0.000 0.504 87 A N 1.914 124.725 122.820 -0.015 0.000 1.855 87 A HA 0.219 4.537 4.320 -0.004 0.000 0.215 87 A C 2.367 179.884 177.584 -0.113 0.000 1.191 87 A CA 1.506 53.475 52.037 -0.112 0.000 0.613 87 A CB -1.173 17.743 19.000 -0.139 0.000 0.829 87 A HN 0.493 nan 8.150 nan 0.000 0.442 88 A N 0.320 123.100 122.820 -0.066 0.000 1.930 88 A HA -0.071 4.246 4.320 -0.004 0.000 0.217 88 A C 2.498 180.053 177.584 -0.049 0.000 1.175 88 A CA 2.321 54.319 52.037 -0.064 0.000 0.627 88 A CB -0.950 18.029 19.000 -0.034 0.000 0.815 88 A HN 0.929 nan 8.150 nan 0.000 0.443 89 S N 0.338 116.055 115.700 0.028 0.000 2.368 89 S HA 0.022 4.490 4.470 -0.004 0.000 0.224 89 S C 2.123 176.619 174.600 -0.173 0.000 1.029 89 S CA 1.274 59.534 58.200 0.101 0.000 0.988 89 S CB -0.756 62.629 63.200 0.308 0.000 0.838 89 S HN 0.880 nan 8.310 nan 0.000 0.462 90 A N 1.935 124.547 122.820 -0.347 0.000 1.902 90 A HA -0.047 4.271 4.320 -0.004 0.000 0.217 90 A C 2.421 179.588 177.584 -0.696 0.000 1.181 90 A CA 2.104 53.596 52.037 -0.908 0.000 0.623 90 A CB -1.726 16.997 19.000 -0.462 0.000 0.818 90 A HN 0.565 nan 8.150 nan 0.000 0.443 91 T N 0.342 114.674 114.554 -0.369 0.000 2.759 91 T HA -0.051 4.297 4.350 -0.004 0.000 0.269 91 T C 2.183 176.770 174.700 -0.188 0.000 1.042 91 T CA 1.601 63.548 62.100 -0.256 0.000 1.140 91 T CB -0.439 68.327 68.868 -0.171 0.000 0.864 91 T HN 0.615 nan 8.240 nan 0.000 0.455 92 A N 1.665 124.396 122.820 -0.148 0.000 1.845 92 A HA -0.078 4.239 4.320 -0.004 0.000 0.215 92 A C 2.140 179.754 177.584 0.050 0.000 1.195 92 A CA 1.785 53.815 52.037 -0.012 0.000 0.616 92 A CB -1.028 18.004 19.000 0.054 0.000 0.832 92 A HN 0.772 nan 8.150 nan 0.000 0.443 93 Y N -1.375 118.982 120.300 0.095 0.000 2.544 93 Y HA 0.405 4.953 4.550 -0.004 0.000 0.286 93 Y C 1.344 177.305 175.900 0.101 0.000 1.141 93 Y CA 0.509 58.710 58.100 0.168 0.000 1.299 93 Y CB -0.408 38.210 38.460 0.263 0.000 1.030 93 Y HN 0.126 nan 8.280 nan 0.000 0.543 94 L N -0.064 121.013 121.223 -0.243 0.000 2.537 94 L HA 0.129 4.467 4.340 -0.004 0.000 0.224 94 L C 2.030 178.854 176.870 -0.076 0.000 1.065 94 L CA 1.006 55.743 54.840 -0.172 0.000 0.860 94 L CB 0.041 41.907 42.059 -0.322 0.000 1.086 94 L HN 0.351 nan 8.230 nan 0.000 0.482 95 T N -4.605 109.909 114.554 -0.067 0.000 2.985 95 T HA 0.288 4.636 4.350 -0.004 0.000 0.254 95 T C 1.411 176.155 174.700 0.073 0.000 1.021 95 T CA 0.567 62.679 62.100 0.022 0.000 0.957 95 T CB 0.936 69.797 68.868 -0.012 0.000 1.047 95 T HN 0.319 nan 8.240 nan 0.000 0.511 96 G N 0.622 109.470 108.800 0.079 0.000 2.157 96 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.248 96 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.248 96 G C -0.081 174.995 174.900 0.293 0.000 0.979 96 G CA -0.034 45.180 45.100 0.189 0.000 0.650 96 G HN 0.871 nan 8.290 nan 0.000 0.529 97 V N 0.618 120.626 119.914 0.157 0.000 2.686 97 V HA 0.490 4.608 4.120 -0.004 0.000 0.306 97 V C 0.357 176.482 176.094 0.051 0.000 1.065 97 V CA -1.260 61.111 62.300 0.119 0.000 0.894 97 V CB 1.928 33.817 31.823 0.111 0.000 1.004 97 V HN 0.285 nan 8.190 nan 0.000 0.424 98 K N 1.474 121.893 120.400 0.033 0.000 2.126 98 K HA 0.719 5.037 4.320 -0.004 0.000 0.257 98 K C -0.130 176.464 176.600 -0.010 0.000 1.007 98 K CA -0.156 56.124 56.287 -0.010 0.000 0.928 98 K CB 1.531 33.998 32.500 -0.054 0.000 1.013 98 K HN 0.798 nan 8.250 nan 0.000 0.473 99 T N 0.025 114.563 114.554 -0.026 0.000 2.661 99 T HA 0.191 4.539 4.350 -0.004 0.000 0.305 99 T C -1.420 173.257 174.700 -0.039 0.000 1.441 99 T CA -0.885 61.196 62.100 -0.032 0.000 0.999 99 T CB 0.850 69.689 68.868 -0.048 0.000 1.650 99 T HN 0.502 nan 8.240 nan 0.000 0.489 100 N N 1.865 120.530 118.700 -0.058 0.000 2.483 100 N HA 0.288 5.025 4.740 -0.004 0.000 0.269 100 N C -0.315 175.149 175.510 -0.076 0.000 1.209 100 N CA -0.291 52.721 53.050 -0.064 0.000 0.969 100 N CB 0.631 39.064 38.487 -0.090 0.000 1.173 100 N HN 0.580 nan 8.380 nan 0.000 0.475 101 Q N 0.002 119.763 119.800 -0.065 0.000 2.283 101 Q HA 0.233 4.571 4.340 -0.004 0.000 0.301 101 Q C 0.969 176.904 176.000 -0.108 0.000 1.063 101 Q CA 1.441 57.201 55.803 -0.072 0.000 0.952 101 Q CB -0.199 28.502 28.738 -0.063 0.000 1.166 101 Q HN 0.838 nan 8.270 nan 0.000 0.381 102 G N 1.990 110.720 108.800 -0.118 0.000 2.179 102 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.260 102 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.260 102 G C -0.259 174.513 174.900 -0.213 0.000 0.977 102 G CA 0.080 45.081 45.100 -0.166 0.000 0.641 102 G HN 0.597 nan 8.290 nan 0.000 0.533 103 V N 1.512 121.317 119.914 -0.182 0.000 2.483 103 V HA 0.708 4.826 4.120 -0.004 0.000 0.295 103 V C 0.458 176.438 176.094 -0.190 0.000 1.035 103 V CA -0.669 61.514 62.300 -0.195 0.000 0.896 103 V CB 1.830 33.558 31.823 -0.159 0.000 0.986 103 V HN 0.295 nan 8.190 nan 0.000 0.447 104 I N 3.128 123.569 120.570 -0.215 0.000 2.436 104 I HA 0.572 4.740 4.170 -0.004 0.000 0.289 104 I C 1.003 176.967 176.117 -0.255 0.000 1.010 104 I CA -0.400 60.753 61.300 -0.246 0.000 1.098 104 I CB 1.666 39.490 38.000 -0.294 0.000 1.266 104 I HN 0.841 nan 8.210 nan 0.000 0.434 105 G N 5.463 114.117 108.800 -0.244 0.000 2.179 105 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.257 105 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.257 105 G C -0.369 174.470 174.900 -0.102 0.000 1.010 105 G CA 0.079 45.048 45.100 -0.218 0.000 0.736 105 G HN 0.484 nan 8.290 nan 0.000 0.513 106 L N -0.144 121.025 121.223 -0.088 0.000 2.393 106 L HA 0.562 4.900 4.340 -0.004 0.000 0.260 106 L C 0.163 177.031 176.870 -0.003 0.000 1.002 106 L CA -1.179 53.650 54.840 -0.018 0.000 0.818 106 L CB 1.731 43.787 42.059 -0.006 0.000 1.369 106 L HN 0.247 nan 8.230 nan 0.000 0.412 107 D N 1.063 121.489 120.400 0.043 0.000 2.447 107 D HA 0.220 4.858 4.640 -0.004 0.000 0.265 107 D C 0.794 177.094 176.300 0.001 0.000 1.250 107 D CA -0.140 53.880 54.000 0.033 0.000 1.046 107 D CB 1.109 41.949 40.800 0.067 0.000 1.095 107 D HN 0.537 nan 8.370 nan 0.000 0.555 108 A N -0.270 122.551 122.820 0.001 0.000 2.239 108 A HA -0.112 4.206 4.320 -0.004 0.000 0.209 108 A C 1.619 179.176 177.584 -0.045 0.000 1.171 108 A CA 0.327 52.349 52.037 -0.026 0.000 0.768 108 A CB -0.874 18.123 19.000 -0.005 0.000 0.790 108 A HN 0.548 nan 8.150 nan 0.000 0.478 109 N N 0.339 119.031 118.700 -0.014 0.000 2.381 109 N HA -0.065 4.672 4.740 -0.004 0.000 0.182 109 N C 0.086 175.477 175.510 -0.198 0.000 1.025 109 N CA 0.770 53.812 53.050 -0.014 0.000 0.888 109 N CB -0.214 38.333 38.487 0.099 0.000 0.965 109 N HN 0.345 nan 8.380 nan 0.000 0.438 110 T N 1.202 115.610 114.554 -0.242 0.000 2.928 110 T HA 0.124 4.472 4.350 -0.004 0.000 0.305 110 T C 0.331 174.639 174.700 -0.654 0.000 1.035 110 T CA -0.059 61.722 62.100 -0.531 0.000 1.145 110 T CB 1.744 70.484 68.868 -0.212 0.000 0.963 110 T HN -0.237 nan 8.240 nan 0.000 0.545 111 V N 5.290 124.551 119.914 -1.089 0.000 2.333 111 V HA 0.290 4.408 4.120 -0.004 0.000 0.274 111 V C 0.838 176.764 176.094 -0.280 0.000 1.028 111 V CA -0.814 61.153 62.300 -0.555 0.000 0.851 111 V CB 0.851 32.412 31.823 -0.437 0.000 1.000 111 V HN 0.738 nan 8.190 nan 0.000 0.456 112 R N 3.457 123.834 120.500 -0.204 0.000 2.523 112 R HA 0.045 4.383 4.340 -0.004 0.000 0.281 112 R C 0.849 177.079 176.300 -0.118 0.000 0.969 112 R CA 1.471 57.462 56.100 -0.181 0.000 1.093 112 R CB 0.113 30.312 30.300 -0.169 0.000 0.917 112 R HN 0.997 nan 8.270 nan 0.000 0.408 113 T N 0.681 115.122 114.554 -0.188 0.000 5.686 113 T HA -0.188 4.160 4.350 -0.004 0.000 0.270 113 T C -0.152 174.712 174.700 0.273 0.000 2.203 113 T CA 1.218 63.307 62.100 -0.018 0.000 3.730 113 T CB -1.203 67.694 68.868 0.049 0.000 0.770 113 T HN 0.725 nan 8.240 nan 0.000 1.144 114 N N 0.541 119.374 118.700 0.222 0.000 2.546 114 N HA 0.338 5.076 4.740 -0.004 0.000 0.238 114 N C 1.194 176.968 175.510 0.441 0.000 0.984 114 N CA -0.012 53.248 53.050 0.350 0.000 0.935 114 N CB 0.941 39.652 38.487 0.373 0.000 1.122 114 N HN 0.366 nan 8.380 nan 0.000 0.510 115 c N 2.691 121.578 118.600 0.478 0.000 2.413 115 c HA -0.114 4.454 4.570 -0.004 0.000 0.277 115 c C 2.389 176.615 174.090 0.227 0.000 1.265 115 c CA 1.395 57.961 56.329 0.396 0.000 1.752 115 c CB -0.986 41.623 42.510 0.165 0.000 1.998 115 c HN 0.793 nan 8.230 nan 0.000 0.489 116 S N -0.191 115.581 115.700 0.120 0.000 2.389 116 S HA -0.253 4.215 4.470 -0.004 0.000 0.231 116 S C 1.357 175.923 174.600 -0.057 0.000 1.052 116 S CA 2.266 60.450 58.200 -0.027 0.000 1.053 116 S CB -0.749 62.353 63.200 -0.162 0.000 0.886 116 S HN 0.829 nan 8.310 nan 0.000 0.456 117 Y N 2.070 122.428 120.300 0.098 0.000 2.333 117 Y HA -0.158 4.389 4.550 -0.004 0.000 0.290 117 Y C 2.685 178.668 175.900 0.139 0.000 1.144 117 Y CA 1.304 59.461 58.100 0.094 0.000 1.228 117 Y CB -0.480 38.020 38.460 0.067 0.000 0.985 117 Y HN 0.484 nan 8.280 nan 0.000 0.542 118 Q N 0.073 120.047 119.800 0.289 0.000 2.444 118 Q HA 0.000 4.338 4.340 -0.004 0.000 0.206 118 Q C 1.108 177.299 176.000 0.319 0.000 0.948 118 Q CA 0.690 56.668 55.803 0.291 0.000 0.946 118 Q CB -0.264 28.617 28.738 0.238 0.000 1.027 118 Q HN 0.526 nan 8.270 nan 0.000 0.513 119 L N 0.192 121.526 121.223 0.186 0.000 2.509 119 L HA 0.179 4.516 4.340 -0.004 0.000 0.222 119 L C 0.604 177.474 176.870 -0.001 0.000 1.123 119 L CA -0.100 54.796 54.840 0.092 0.000 0.856 119 L CB 0.079 42.155 42.059 0.027 0.000 0.985 119 L HN 0.159 nan 8.230 nan 0.000 0.456 120 D N 1.005 121.417 120.400 0.021 0.000 2.411 120 D HA 0.045 4.683 4.640 -0.004 0.000 0.225 120 D C 0.924 177.088 176.300 -0.226 0.000 1.156 120 D CA 0.056 54.012 54.000 -0.074 0.000 0.874 120 D CB 1.105 41.897 40.800 -0.013 0.000 1.034 120 D HN 0.109 nan 8.370 nan 0.000 0.502 121 E N 1.040 120.922 120.200 -0.531 0.000 2.204 121 E HA -0.169 4.179 4.350 -0.004 0.000 0.195 121 E C 1.728 178.077 176.600 -0.418 0.000 0.990 121 E CA 0.905 56.706 56.400 -0.999 0.000 0.821 121 E CB 0.270 29.533 29.700 -0.728 0.000 0.750 121 E HN 0.526 nan 8.360 nan 0.000 0.477 122 S N 0.221 115.822 115.700 -0.164 0.000 2.474 122 S HA -0.064 4.404 4.470 -0.004 0.000 0.235 122 S C 1.728 176.371 174.600 0.071 0.000 0.997 122 S CA 0.551 58.738 58.200 -0.022 0.000 0.949 122 S CB -0.164 63.031 63.200 -0.008 0.000 0.766 122 S HN 0.214 nan 8.310 nan 0.000 0.517 123 L N -0.014 121.277 121.223 0.113 0.000 2.592 123 L HA 0.375 4.713 4.340 -0.004 0.000 0.227 123 L C -0.073 176.973 176.870 0.293 0.000 1.127 123 L CA -0.366 54.595 54.840 0.202 0.000 0.884 123 L CB -0.303 41.889 42.059 0.223 0.000 1.065 123 L HN 0.194 nan 8.230 nan 0.000 0.457 124 F N 1.440 121.349 119.950 -0.070 0.000 2.471 124 F HA 0.201 4.726 4.527 -0.004 0.000 0.353 124 F C 1.133 176.872 175.800 -0.101 0.000 1.113 124 F CA -1.017 56.835 58.000 -0.247 0.000 1.262 124 F CB 0.735 39.379 39.000 -0.593 0.000 1.146 124 F HN -0.090 nan 8.300 nan 0.000 0.578 125 T N 0.556 115.095 114.554 -0.024 0.000 2.887 125 T HA 0.675 5.023 4.350 -0.004 0.000 0.288 125 T C -1.238 173.410 174.700 -0.088 0.000 1.021 125 T CA -0.760 61.395 62.100 0.092 0.000 1.000 125 T CB 1.374 70.288 68.868 0.077 0.000 1.034 125 T HN 0.241 nan 8.240 nan 0.000 0.467 126 Y N 1.043 121.369 120.300 0.043 0.000 2.429 126 Y HA 0.599 5.148 4.550 -0.002 0.000 0.342 126 Y C 1.018 176.840 175.900 -0.130 0.000 1.004 126 Y CA -1.000 56.987 58.100 -0.188 0.000 1.075 126 Y CB 1.986 40.083 38.460 -0.606 0.000 1.214 126 Y HN 0.986 nan 8.280 nan 0.000 0.455 127 S N 2.055 117.687 115.700 -0.114 0.000 2.652 127 S HA 0.247 4.715 4.470 -0.004 0.000 0.270 127 S C 1.064 175.663 174.600 -0.003 0.000 1.243 127 S CA -0.669 57.496 58.200 -0.058 0.000 0.999 127 S CB 0.746 63.887 63.200 -0.097 0.000 0.973 127 S HN 0.855 nan 8.310 nan 0.000 0.544 128 I N 0.886 121.455 120.570 -0.002 0.000 2.454 128 I HA -0.087 4.080 4.170 -0.004 0.000 0.254 128 I C 2.268 178.313 176.117 -0.121 0.000 1.156 128 I CA 1.587 62.907 61.300 0.033 0.000 1.433 128 I CB -0.671 37.209 38.000 -0.200 0.000 1.082 128 I HN 0.851 nan 8.210 nan 0.000 0.432 129 A N -0.065 122.580 122.820 -0.291 0.000 1.898 129 A HA -0.294 4.023 4.320 -0.004 0.000 0.216 129 A C 2.119 179.807 177.584 0.174 0.000 1.181 129 A CA 1.886 53.888 52.037 -0.059 0.000 0.620 129 A CB -1.064 18.029 19.000 0.155 0.000 0.819 129 A HN 0.675 nan 8.150 nan 0.000 0.442 130 H N -1.636 117.423 119.070 -0.018 0.000 2.319 130 H HA -0.247 4.306 4.556 -0.004 0.000 0.297 130 H C 1.839 177.115 175.328 -0.087 0.000 1.097 130 H CA 2.556 58.527 56.048 -0.128 0.000 1.285 130 H CB -0.370 29.161 29.762 -0.385 0.000 1.368 130 H HN 0.698 nan 8.280 nan 0.000 0.495 131 W N -0.784 120.626 121.300 0.184 0.000 2.381 131 W HA -0.097 4.563 4.660 0.000 0.000 0.301 131 W C 2.112 178.671 176.519 0.068 0.000 1.205 131 W CA 0.274 57.667 57.345 0.081 0.000 1.285 131 W CB -0.502 29.020 29.460 0.104 0.000 1.133 131 W HN 0.120 nan 8.180 nan 0.000 0.521 132 F N 0.935 120.989 119.950 0.173 0.000 2.126 132 F HA -0.277 4.249 4.527 -0.002 0.000 0.299 132 F C 2.487 178.350 175.800 0.105 0.000 1.096 132 F CA 1.855 59.938 58.000 0.138 0.000 1.255 132 F CB -1.033 38.062 39.000 0.157 0.000 0.997 132 F HN -0.051 nan 8.300 nan 0.000 0.479 133 Q N -0.293 119.657 119.800 0.250 0.000 2.050 133 Q HA -0.188 4.150 4.340 -0.004 0.000 0.202 133 Q C 2.088 178.110 176.000 0.037 0.000 0.980 133 Q CA 1.400 57.285 55.803 0.137 0.000 0.840 133 Q CB -0.265 28.536 28.738 0.106 0.000 0.898 133 Q HN 0.350 nan 8.270 nan 0.000 0.424 134 E N 0.127 120.293 120.200 -0.055 0.000 2.265 134 E HA -0.138 4.210 4.350 -0.004 0.000 0.196 134 E C 1.278 177.896 176.600 0.029 0.000 0.996 134 E CA 0.991 57.366 56.400 -0.040 0.000 0.832 134 E CB 0.030 29.716 29.700 -0.024 0.000 0.756 134 E HN 0.303 nan 8.360 nan 0.000 0.491 135 A N -0.153 122.690 122.820 0.037 0.000 2.308 135 A HA 0.379 4.697 4.320 -0.004 0.000 0.217 135 A C 1.443 179.036 177.584 0.015 0.000 1.216 135 A CA 0.678 52.715 52.037 -0.000 0.000 0.864 135 A CB 0.093 19.046 19.000 -0.079 0.000 0.902 135 A HN 0.201 nan 8.150 nan 0.000 0.499 136 G N -0.335 108.496 108.800 0.050 0.000 2.182 136 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.248 136 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.248 136 G C 0.069 175.030 174.900 0.103 0.000 1.042 136 G CA 0.348 45.489 45.100 0.068 0.000 0.775 136 G HN 0.656 nan 8.290 nan 0.000 0.501 137 R N -0.401 120.195 120.500 0.159 0.000 2.832 137 R HA 0.708 5.046 4.340 -0.004 0.000 0.271 137 R C 0.128 176.620 176.300 0.321 0.000 0.996 137 R CA -0.549 55.702 56.100 0.250 0.000 0.977 137 R CB 1.373 31.854 30.300 0.301 0.000 1.168 137 R HN 0.157 nan 8.270 nan 0.000 0.482 138 S N 0.495 116.393 115.700 0.330 0.000 2.601 138 S HA 0.398 4.866 4.470 -0.004 0.000 0.271 138 S C -0.170 174.613 174.600 0.305 0.000 1.305 138 S CA -0.489 57.876 58.200 0.276 0.000 1.022 138 S CB 1.245 64.559 63.200 0.192 0.000 0.940 138 S HN 0.662 nan 8.310 nan 0.000 0.525 139 T N -1.192 113.489 114.554 0.212 0.000 2.903 139 T HA 0.853 5.200 4.350 -0.004 0.000 0.299 139 T C -0.309 174.301 174.700 -0.149 0.000 1.093 139 T CA -0.806 61.345 62.100 0.085 0.000 1.002 139 T CB 1.894 70.849 68.868 0.145 0.000 1.127 139 T HN 0.841 nan 8.240 nan 0.000 0.488 140 G N -0.538 108.041 108.800 -0.368 0.000 2.623 140 G HA2 0.655 4.613 3.960 -0.004 0.000 0.290 140 G HA3 0.655 4.613 3.960 -0.004 0.000 0.290 140 G C -1.973 172.650 174.900 -0.463 0.000 1.437 140 G CA -0.496 44.334 45.100 -0.449 0.000 0.798 140 G HN 1.327 nan 8.290 nan 0.000 0.488 141 V N -0.044 119.690 119.914 -0.301 0.000 2.711 141 V HA 0.715 4.833 4.120 -0.004 0.000 0.304 141 V C -1.261 174.802 176.094 -0.052 0.000 1.097 141 V CA -0.502 61.706 62.300 -0.154 0.000 0.906 141 V CB 1.738 33.549 31.823 -0.019 0.000 1.015 141 V HN 0.805 nan 8.190 nan 0.000 0.427 142 V N 5.517 125.400 119.914 -0.051 0.000 2.604 142 V HA 0.886 5.004 4.120 -0.004 0.000 0.305 142 V C -0.033 176.083 176.094 0.037 0.000 1.043 142 V CA -0.043 62.260 62.300 0.005 0.000 0.888 142 V CB 2.021 33.829 31.823 -0.025 0.000 0.995 142 V HN 1.054 nan 8.190 nan 0.000 0.429 143 T N 1.200 115.805 114.554 0.086 0.000 2.840 143 T HA 0.307 4.655 4.350 -0.004 0.000 0.317 143 T C 0.637 175.403 174.700 0.110 0.000 1.401 143 T CA 0.261 62.419 62.100 0.097 0.000 1.028 143 T CB 1.928 70.876 68.868 0.133 0.000 1.317 143 T HN 0.806 nan 8.240 nan 0.000 0.495 144 S N 0.881 116.629 115.700 0.080 0.000 2.575 144 S HA 0.219 4.686 4.470 -0.004 0.000 0.215 144 S C 1.036 175.704 174.600 0.113 0.000 0.966 144 S CA 0.485 58.735 58.200 0.082 0.000 0.911 144 S CB -0.624 62.595 63.200 0.033 0.000 0.780 144 S HN 1.038 nan 8.310 nan 0.000 0.514 145 T N -0.347 114.279 114.554 0.120 0.000 2.893 145 T HA 0.500 4.848 4.350 -0.004 0.000 0.279 145 T C -0.007 174.889 174.700 0.327 0.000 0.991 145 T CA -1.099 61.142 62.100 0.235 0.000 0.950 145 T CB 0.590 69.447 68.868 -0.017 0.000 1.223 145 T HN 0.174 nan 8.240 nan 0.000 0.585 146 R N 0.638 121.397 120.500 0.432 0.000 2.623 146 R HA 0.208 4.546 4.340 -0.004 0.000 0.271 146 R C 1.705 178.173 176.300 0.280 0.000 1.043 146 R CA 0.186 56.424 56.100 0.231 0.000 1.083 146 R CB 0.580 30.927 30.300 0.079 0.000 0.974 146 R HN 0.642 nan 8.270 nan 0.000 0.436 147 V N -0.466 119.594 119.914 0.244 0.000 3.241 147 V HA -0.138 3.980 4.120 -0.004 0.000 0.269 147 V C 1.514 177.825 176.094 0.361 0.000 1.151 147 V CA 1.824 64.288 62.300 0.274 0.000 1.158 147 V CB -0.664 31.270 31.823 0.185 0.000 0.764 147 V HN 0.928 nan 8.190 nan 0.000 0.508 148 T N -3.134 111.609 114.554 0.316 0.000 3.069 148 T HA 0.181 4.529 4.350 -0.004 0.000 0.252 148 T C 0.721 175.520 174.700 0.165 0.000 1.053 148 T CA 0.259 62.504 62.100 0.241 0.000 0.964 148 T CB -0.640 68.307 68.868 0.132 0.000 1.005 148 T HN 0.732 nan 8.240 nan 0.000 0.532 149 H N 1.224 120.381 119.070 0.145 0.000 2.836 149 H HA 0.551 5.105 4.556 -0.003 0.000 0.368 149 H C 1.656 177.025 175.328 0.068 0.000 1.164 149 H CA 0.380 56.517 56.048 0.150 0.000 1.425 149 H CB 0.646 30.556 29.762 0.247 0.000 1.414 149 H HN 0.059 nan 8.280 nan 0.000 0.614 150 A N 2.904 125.302 122.820 -0.704 0.000 1.917 150 A HA -0.239 4.079 4.320 -0.004 0.000 0.219 150 A C 2.314 179.658 177.584 -0.400 0.000 1.182 150 A CA 2.315 54.049 52.037 -0.505 0.000 0.633 150 A CB -1.299 17.442 19.000 -0.432 0.000 0.819 150 A HN 0.867 nan 8.150 nan 0.000 0.448 151 T N 0.499 114.805 114.554 -0.413 0.000 2.643 151 T HA -0.084 4.264 4.350 -0.004 0.000 0.264 151 T C -0.105 174.586 174.700 -0.015 0.000 1.045 151 T CA 1.680 63.748 62.100 -0.054 0.000 1.155 151 T CB -1.294 67.689 68.868 0.192 0.000 0.863 151 T HN 0.498 nan 8.240 nan 0.000 0.420 152 P HA -0.025 nan 4.420 nan 0.000 0.216 152 P C 1.443 178.748 177.300 0.008 0.000 1.150 152 P CA 1.415 64.606 63.100 0.152 0.000 0.837 152 P CB -0.255 31.611 31.700 0.276 0.000 0.786 153 A N 0.523 123.201 122.820 -0.236 0.000 1.978 153 A HA -0.096 4.222 4.320 -0.004 0.000 0.220 153 A C 2.589 179.752 177.584 -0.702 0.000 1.170 153 A CA 1.984 53.560 52.037 -0.768 0.000 0.636 153 A CB -1.948 16.749 19.000 -0.506 0.000 0.810 153 A HN 0.315 nan 8.150 nan 0.000 0.448 154 G N -0.542 108.014 108.800 -0.407 0.000 2.470 154 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.220 154 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.220 154 G C 1.561 176.286 174.900 -0.292 0.000 1.121 154 G CA 1.777 46.654 45.100 -0.372 0.000 0.766 154 G HN 0.723 nan 8.290 nan 0.000 0.553 155 T N -2.431 112.042 114.554 -0.135 0.000 3.085 155 T HA 0.066 4.414 4.350 -0.004 0.000 0.263 155 T C 1.663 176.475 174.700 0.187 0.000 1.127 155 T CA 1.231 63.383 62.100 0.087 0.000 1.103 155 T CB -0.290 68.790 68.868 0.354 0.000 0.921 155 T HN 0.719 nan 8.240 nan 0.000 0.510 156 Y N -0.896 119.356 120.300 -0.080 0.000 2.532 156 Y HA 0.782 5.329 4.550 -0.004 0.000 0.282 156 Y C 0.520 176.179 175.900 -0.402 0.000 1.013 156 Y CA -1.084 56.891 58.100 -0.207 0.000 1.159 156 Y CB -0.018 38.299 38.460 -0.239 0.000 1.393 156 Y HN 0.292 nan 8.280 nan 0.000 0.580 157 A N 1.640 124.030 122.820 -0.717 0.000 2.282 157 A HA 0.706 5.024 4.320 -0.004 0.000 0.319 157 A C -1.110 175.961 177.584 -0.855 0.000 1.121 157 A CA -0.518 51.148 52.037 -0.619 0.000 0.836 157 A CB 0.342 19.004 19.000 -0.564 0.000 1.146 157 A HN 0.490 nan 8.150 nan 0.000 0.494 158 H N 0.925 119.777 119.070 -0.364 0.000 2.991 158 H HA 0.471 5.025 4.556 -0.004 0.000 0.304 158 H C -0.948 174.220 175.328 -0.267 0.000 1.040 158 H CA -0.301 55.451 56.048 -0.493 0.000 1.410 158 H CB 0.919 30.040 29.762 -1.068 0.000 1.529 158 H HN 0.667 nan 8.280 nan 0.000 0.509 159 V N -0.732 119.108 119.914 -0.124 0.000 3.007 159 V HA 0.755 4.873 4.120 -0.004 0.000 0.311 159 V C 0.638 176.652 176.094 -0.133 0.000 1.120 159 V CA -0.802 61.475 62.300 -0.039 0.000 0.980 159 V CB 1.869 33.681 31.823 -0.017 0.000 1.033 159 V HN 0.614 nan 8.190 nan 0.000 0.429 160 A N 1.060 123.797 122.820 -0.140 0.000 2.218 160 A HA 0.315 4.632 4.320 -0.004 0.000 0.209 160 A C 0.619 177.830 177.584 -0.622 0.000 1.168 160 A CA 1.105 52.986 52.037 -0.260 0.000 0.804 160 A CB -0.400 18.592 19.000 -0.012 0.000 0.834 160 A HN 0.986 nan 8.150 nan 0.000 0.482 161 D N -1.080 118.713 120.400 -1.012 0.000 2.764 161 D HA 0.162 4.800 4.640 -0.004 0.000 0.227 161 D C 0.896 176.751 176.300 -0.741 0.000 1.347 161 D CA -0.406 52.979 54.000 -1.025 0.000 0.953 161 D CB 1.097 40.966 40.800 -1.551 0.000 1.476 161 D HN 0.266 nan 8.370 nan 0.000 0.585 162 R N 2.058 122.309 120.500 -0.415 0.000 2.211 162 R HA -0.123 4.215 4.340 -0.004 0.000 0.240 162 R C 0.442 176.635 176.300 -0.178 0.000 1.144 162 R CA 1.175 57.123 56.100 -0.254 0.000 0.992 162 R CB -0.050 30.135 30.300 -0.192 0.000 0.869 162 R HN 0.141 nan 8.270 nan 0.000 0.462 163 D N 0.178 120.444 120.400 -0.223 0.000 2.310 163 D HA -0.115 4.523 4.640 -0.004 0.000 0.212 163 D C -0.060 176.324 176.300 0.140 0.000 0.965 163 D CA 0.688 54.660 54.000 -0.047 0.000 0.879 163 D CB -0.095 40.698 40.800 -0.012 0.000 0.921 163 D HN 0.349 nan 8.370 nan 0.000 0.510 164 W N 2.177 123.452 121.300 -0.042 0.000 1.395 164 W HA 0.197 4.855 4.660 -0.004 0.000 0.451 164 W C 1.111 177.589 176.519 -0.069 0.000 0.619 164 W CA -0.809 56.508 57.345 -0.047 0.000 2.212 164 W CB -1.066 28.372 29.460 -0.036 0.000 1.537 164 W HN 0.097 nan 8.180 nan 0.000 0.275 165 E N 0.662 120.928 120.200 0.110 0.000 2.170 165 E HA -0.118 4.230 4.350 -0.004 0.000 0.191 165 E C 0.612 177.168 176.600 -0.075 0.000 0.981 165 E CA 0.740 57.146 56.400 0.010 0.000 0.830 165 E CB 0.383 30.076 29.700 -0.011 0.000 0.775 165 E HN 0.355 nan 8.360 nan 0.000 0.470 166 N N -0.609 118.046 118.700 -0.074 0.000 2.697 166 N HA -0.028 4.710 4.740 -0.004 0.000 0.272 166 N C 0.142 175.591 175.510 -0.101 0.000 1.381 166 N CA -0.480 52.485 53.050 -0.143 0.000 0.797 166 N CB 0.715 39.069 38.487 -0.221 0.000 1.523 166 N HN -0.254 nan 8.380 nan 0.000 0.518 167 D N -0.711 119.620 120.400 -0.115 0.000 2.218 167 D HA -0.216 4.422 4.640 -0.004 0.000 0.204 167 D C 1.312 177.546 176.300 -0.111 0.000 0.976 167 D CA 1.687 55.618 54.000 -0.114 0.000 0.853 167 D CB -0.486 40.259 40.800 -0.092 0.000 0.939 167 D HN 0.538 nan 8.370 nan 0.000 0.481 168 S N 0.603 116.248 115.700 -0.091 0.000 2.423 168 S HA -0.165 4.303 4.470 -0.004 0.000 0.231 168 S C 1.463 176.043 174.600 -0.033 0.000 1.014 168 S CA 1.047 59.209 58.200 -0.062 0.000 0.965 168 S CB -0.148 63.013 63.200 -0.064 0.000 0.785 168 S HN 0.105 nan 8.310 nan 0.000 0.495 169 D N 1.210 121.591 120.400 -0.032 0.000 2.194 169 D HA 0.025 4.663 4.640 -0.004 0.000 0.204 169 D C 2.132 178.426 176.300 -0.010 0.000 0.964 169 D CA 0.891 54.923 54.000 0.052 0.000 0.846 169 D CB -0.247 40.630 40.800 0.129 0.000 0.962 169 D HN 0.370 nan 8.370 nan 0.000 0.490 170 V N 1.178 120.926 119.914 -0.277 0.000 2.295 170 V HA -0.197 3.921 4.120 -0.004 0.000 0.246 170 V C 2.751 178.622 176.094 -0.371 0.000 1.049 170 V CA 1.013 62.899 62.300 -0.690 0.000 1.024 170 V CB -0.504 30.919 31.823 -0.667 0.000 0.648 170 V HN 0.035 nan 8.190 nan 0.000 0.447 171 V N -0.067 119.730 119.914 -0.196 0.000 2.332 171 V HA -0.335 3.783 4.120 -0.004 0.000 0.248 171 V C 2.425 178.492 176.094 -0.045 0.000 1.055 171 V CA 2.560 64.792 62.300 -0.112 0.000 1.038 171 V CB -0.957 30.824 31.823 -0.070 0.000 0.651 171 V HN 0.721 nan 8.190 nan 0.000 0.450 172 H N 0.197 119.224 119.070 -0.072 0.000 2.422 172 H HA -0.148 4.406 4.556 -0.004 0.000 0.298 172 H C 1.546 176.881 175.328 0.012 0.000 1.098 172 H CA 1.753 57.790 56.048 -0.018 0.000 1.315 172 H CB 0.017 29.785 29.762 0.009 0.000 1.382 172 H HN 0.376 nan 8.280 nan 0.000 0.523 173 D N -0.110 120.316 120.400 0.043 0.000 2.342 173 D HA 0.082 4.720 4.640 -0.004 0.000 0.221 173 D C 0.310 176.605 176.300 -0.009 0.000 1.101 173 D CA 0.100 54.144 54.000 0.073 0.000 0.837 173 D CB 0.262 41.275 40.800 0.355 0.000 0.938 173 D HN 0.315 nan 8.370 nan 0.000 0.508 174 R N 0.031 120.484 120.500 -0.079 0.000 3.936 174 R HA -0.118 4.220 4.340 -0.004 0.000 0.366 174 R C -0.257 175.988 176.300 -0.092 0.000 1.158 174 R CA 0.614 56.667 56.100 -0.078 0.000 0.969 174 R CB -1.719 28.549 30.300 -0.053 0.000 1.504 174 R HN 0.252 nan 8.270 nan 0.000 0.538 175 E N 1.124 121.224 120.200 -0.167 0.000 2.250 175 E HA 0.157 4.505 4.350 -0.004 0.000 0.269 175 E C -0.178 176.290 176.600 -0.220 0.000 1.018 175 E CA -0.642 55.624 56.400 -0.223 0.000 0.873 175 E CB 0.874 30.305 29.700 -0.448 0.000 1.134 175 E HN -0.045 nan 8.360 nan 0.000 0.403 176 D N 1.976 122.269 120.400 -0.178 0.000 2.374 176 D HA 0.122 4.760 4.640 -0.004 0.000 0.240 176 D C -1.787 174.417 176.300 -0.161 0.000 1.229 176 D CA -2.193 51.723 54.000 -0.139 0.000 0.895 176 D CB 0.937 41.680 40.800 -0.095 0.000 1.046 176 D HN -0.046 nan 8.370 nan 0.000 0.498 177 P HA -0.083 nan 4.420 nan 0.000 0.225 177 P C 0.965 178.204 177.300 -0.101 0.000 1.148 177 P CA 0.683 63.691 63.100 -0.154 0.000 0.779 177 P CB 0.374 31.995 31.700 -0.132 0.000 0.780 178 E N -0.700 119.449 120.200 -0.086 0.000 2.150 178 E HA -0.118 4.230 4.350 -0.004 0.000 0.193 178 E C 1.704 178.269 176.600 -0.058 0.000 0.985 178 E CA 0.834 57.194 56.400 -0.066 0.000 0.814 178 E CB -0.192 29.472 29.700 -0.060 0.000 0.752 178 E HN 0.311 nan 8.360 nan 0.000 0.466 179 I N -2.181 118.352 120.570 -0.062 0.000 4.323 179 I HA 0.153 4.321 4.170 -0.004 0.000 0.328 179 I C -0.131 175.967 176.117 -0.032 0.000 1.310 179 I CA -0.090 61.185 61.300 -0.041 0.000 1.186 179 I CB 1.065 39.043 38.000 -0.037 0.000 1.130 179 I HN -0.152 nan 8.210 nan 0.000 0.411 180 c N 3.588 122.144 118.600 -0.074 0.000 2.168 180 c HA 0.412 4.980 4.570 -0.004 0.000 0.333 180 c C -0.457 173.603 174.090 -0.049 0.000 1.106 180 c CA -0.772 55.515 56.329 -0.071 0.000 1.574 180 c CB -1.312 41.055 42.510 -0.239 0.000 2.055 180 c HN 0.334 nan 8.230 nan 0.000 0.473 181 D N 3.165 123.583 120.400 0.030 0.000 2.417 181 D HA 0.110 4.748 4.640 -0.004 0.000 0.250 181 D C 0.516 176.858 176.300 0.071 0.000 1.166 181 D CA 0.551 54.583 54.000 0.053 0.000 0.881 181 D CB 0.734 41.592 40.800 0.096 0.000 1.164 181 D HN 0.634 nan 8.370 nan 0.000 0.467 182 D N 1.284 121.705 120.400 0.036 0.000 2.377 182 D HA 0.057 4.695 4.640 -0.004 0.000 0.245 182 D C 1.431 177.763 176.300 0.053 0.000 1.196 182 D CA -0.583 53.448 54.000 0.052 0.000 0.962 182 D CB 1.393 42.183 40.800 -0.016 0.000 1.127 182 D HN 0.233 nan 8.370 nan 0.000 0.471 183 I N 0.613 121.215 120.570 0.054 0.000 2.264 183 I HA -0.290 3.878 4.170 -0.004 0.000 0.248 183 I C 2.674 178.835 176.117 0.073 0.000 1.111 183 I CA 1.686 63.024 61.300 0.064 0.000 1.382 183 I CB -0.334 37.682 38.000 0.026 0.000 1.060 183 I HN 0.551 nan 8.210 nan 0.000 0.418 184 A N 0.062 122.813 122.820 -0.114 0.000 1.933 184 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 184 A C 2.268 179.734 177.584 -0.198 0.000 1.175 184 A CA 1.655 53.478 52.037 -0.356 0.000 0.628 184 A CB -0.542 17.885 19.000 -0.955 0.000 0.814 184 A HN 0.426 nan 8.150 nan 0.000 0.444 185 E N -0.476 119.665 120.200 -0.098 0.000 2.077 185 E HA -0.226 4.122 4.350 -0.004 0.000 0.193 185 E C 2.299 178.943 176.600 0.073 0.000 0.989 185 E CA 1.381 57.798 56.400 0.028 0.000 0.800 185 E CB -0.136 29.653 29.700 0.149 0.000 0.746 185 E HN 0.729 nan 8.360 nan 0.000 0.452 186 Q N 0.060 119.920 119.800 0.101 0.000 2.170 186 Q HA -0.172 4.166 4.340 -0.004 0.000 0.203 186 Q C 2.275 178.299 176.000 0.041 0.000 0.976 186 Q CA 0.725 56.605 55.803 0.128 0.000 0.858 186 Q CB -0.080 28.749 28.738 0.153 0.000 0.907 186 Q HN 0.207 nan 8.270 nan 0.000 0.433 187 L N -0.032 121.172 121.223 -0.032 0.000 2.083 187 L HA -0.127 4.211 4.340 -0.004 0.000 0.209 187 L C 1.916 178.630 176.870 -0.261 0.000 1.083 187 L CA 1.491 56.097 54.840 -0.390 0.000 0.752 187 L CB -0.161 41.659 42.059 -0.398 0.000 0.899 187 L HN -0.032 nan 8.230 nan 0.000 0.433 188 V N -1.628 118.161 119.914 -0.209 0.000 2.825 188 V HA -0.055 4.063 4.120 -0.004 0.000 0.246 188 V C 1.802 177.714 176.094 -0.304 0.000 1.068 188 V CA 0.925 63.069 62.300 -0.261 0.000 1.088 188 V CB -0.378 31.174 31.823 -0.452 0.000 0.733 188 V HN 0.273 nan 8.190 nan 0.000 0.468 189 F N 0.297 120.261 119.950 0.023 0.000 2.714 189 F HA 0.353 4.877 4.527 -0.004 0.000 0.294 189 F C 1.291 177.096 175.800 0.008 0.000 1.120 189 F CA -0.208 57.799 58.000 0.012 0.000 1.398 189 F CB -0.034 38.976 39.000 0.016 0.000 1.120 189 F HN 0.017 nan 8.300 nan 0.000 0.589 190 R N -0.044 120.544 120.500 0.146 0.000 2.888 190 R HA 0.439 4.777 4.340 -0.004 0.000 0.266 190 R C -0.487 175.841 176.300 0.047 0.000 1.020 190 R CA -1.044 55.126 56.100 0.116 0.000 0.963 190 R CB 1.506 31.896 30.300 0.150 0.000 1.197 190 R HN -0.033 nan 8.270 nan 0.000 0.481 191 E N 1.408 121.660 120.200 0.086 0.000 2.319 191 E HA 0.223 4.570 4.350 -0.004 0.000 0.268 191 E C -2.102 174.560 176.600 0.104 0.000 1.050 191 E CA -1.677 54.772 56.400 0.081 0.000 0.878 191 E CB 0.681 30.470 29.700 0.147 0.000 1.066 191 E HN 0.233 nan 8.360 nan 0.000 0.406 192 P HA 0.098 nan 4.420 nan 0.000 0.255 192 P C 1.072 178.168 177.300 -0.340 0.000 1.248 192 P CA 0.395 63.507 63.100 0.020 0.000 0.807 192 P CB 0.329 32.144 31.700 0.191 0.000 1.150 193 G N 2.725 111.196 108.800 -0.549 0.000 2.469 193 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.219 193 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.219 193 G C 1.477 176.020 174.900 -0.595 0.000 1.150 193 G CA 1.099 45.566 45.100 -1.055 0.000 0.763 193 G HN 0.469 nan 8.290 nan 0.000 0.561 194 K N 0.265 120.511 120.400 -0.257 0.000 2.442 194 K HA 0.014 4.331 4.320 -0.004 0.000 0.198 194 K C 1.365 177.927 176.600 -0.063 0.000 1.042 194 K CA 1.455 57.677 56.287 -0.108 0.000 0.958 194 K CB -0.282 32.190 32.500 -0.046 0.000 0.766 194 K HN 0.410 nan 8.250 nan 0.000 0.474 195 N N -0.269 118.427 118.700 -0.007 0.000 2.254 195 N HA 0.102 4.840 4.740 -0.004 0.000 0.190 195 N C -0.714 175.014 175.510 0.363 0.000 1.107 195 N CA -0.546 52.593 53.050 0.147 0.000 0.869 195 N CB 0.216 38.800 38.487 0.162 0.000 0.983 195 N HN -0.063 nan 8.380 nan 0.000 0.487 196 F N 2.077 122.131 119.950 0.173 0.000 2.629 196 F HA 0.001 4.525 4.527 -0.004 0.000 0.377 196 F C 1.622 177.619 175.800 0.329 0.000 1.101 196 F CA -0.137 57.986 58.000 0.205 0.000 1.301 196 F CB 0.622 39.706 39.000 0.140 0.000 1.062 196 F HN -0.073 nan 8.300 nan 0.000 0.583 197 K N 1.661 122.319 120.400 0.430 0.000 2.211 197 K HA 0.147 4.465 4.320 -0.004 0.000 0.201 197 K C -0.003 176.785 176.600 0.314 0.000 1.052 197 K CA 0.627 57.122 56.287 0.346 0.000 0.973 197 K CB 0.068 32.612 32.500 0.074 0.000 0.766 197 K HN 0.275 nan 8.250 nan 0.000 0.466 198 V N 2.162 122.196 119.914 0.201 0.000 2.577 198 V HA 0.428 4.545 4.120 -0.004 0.000 0.303 198 V C -0.617 175.534 176.094 0.094 0.000 1.042 198 V CA -0.727 61.644 62.300 0.118 0.000 0.872 198 V CB 2.091 33.911 31.823 -0.004 0.000 0.998 198 V HN -0.011 nan 8.190 nan 0.000 0.423 199 I N 5.722 126.332 120.570 0.066 0.000 2.468 199 I HA 0.545 4.713 4.170 -0.004 0.000 0.284 199 I C -0.590 175.497 176.117 -0.050 0.000 1.038 199 I CA -0.121 61.186 61.300 0.011 0.000 1.083 199 I CB 1.626 39.583 38.000 -0.071 0.000 1.223 199 I HN 0.434 nan 8.210 nan 0.000 0.443 200 M N 4.596 124.203 119.600 0.011 0.000 2.457 200 M HA 0.801 5.279 4.480 -0.004 0.000 0.300 200 M C 0.078 176.444 176.300 0.110 0.000 1.141 200 M CA -0.436 54.901 55.300 0.061 0.000 0.901 200 M CB 2.717 35.416 32.600 0.165 0.000 1.687 200 M HN 0.796 nan 8.290 nan 0.000 0.449 201 G N 1.114 109.999 108.800 0.141 0.000 2.441 201 G HA2 0.436 4.394 3.960 -0.004 0.000 0.222 201 G HA3 0.436 4.394 3.960 -0.004 0.000 0.222 201 G C -1.120 173.872 174.900 0.153 0.000 1.254 201 G CA -0.200 45.010 45.100 0.184 0.000 0.959 201 G HN 0.943 nan 8.290 nan 0.000 0.474 202 G N -2.270 106.622 108.800 0.153 0.000 2.971 202 G HA2 0.674 4.632 3.960 -0.004 0.000 0.235 202 G HA3 0.674 4.632 3.960 -0.004 0.000 0.235 202 G C 1.006 175.959 174.900 0.088 0.000 1.351 202 G CA 0.653 45.829 45.100 0.126 0.000 1.039 202 G HN 2.423 nan 8.290 nan 0.000 0.563 203 G N -1.183 107.651 108.800 0.058 0.000 2.130 203 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.216 203 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.216 203 G C 1.194 176.160 174.900 0.109 0.000 0.999 203 G CA 0.721 45.844 45.100 0.038 0.000 0.686 203 G HN 0.668 nan 8.290 nan 0.000 0.515 204 R N 0.269 120.820 120.500 0.085 0.000 2.133 204 R HA -0.220 4.118 4.340 -0.004 0.000 0.247 204 R C 2.783 179.199 176.300 0.194 0.000 1.151 204 R CA 1.925 58.157 56.100 0.219 0.000 0.971 204 R CB -0.429 30.050 30.300 0.298 0.000 0.866 204 R HN 0.738 nan 8.270 nan 0.000 0.447 205 R N 0.209 120.513 120.500 -0.327 0.000 2.211 205 R HA -0.105 4.233 4.340 -0.004 0.000 0.240 205 R C 1.773 177.706 176.300 -0.612 0.000 1.144 205 R CA 1.773 57.353 56.100 -0.866 0.000 0.992 205 R CB -0.502 28.904 30.300 -1.491 0.000 0.869 205 R HN 0.232 nan 8.270 nan 0.000 0.462 206 G N -0.795 107.813 108.800 -0.319 0.000 3.042 206 G HA2 0.046 4.004 3.960 -0.004 0.000 0.212 206 G HA3 0.046 4.004 3.960 -0.004 0.000 0.212 206 G C 0.417 174.987 174.900 -0.549 0.000 1.166 206 G CA -0.316 44.529 45.100 -0.425 0.000 0.767 206 G HN 0.315 nan 8.290 nan 0.000 0.546 207 F N -0.055 119.788 119.950 -0.179 0.000 2.682 207 F HA 0.405 4.929 4.527 -0.004 0.000 0.308 207 F C 0.167 176.026 175.800 0.097 0.000 1.093 207 F CA -0.981 56.994 58.000 -0.041 0.000 1.244 207 F CB 0.403 39.389 39.000 -0.024 0.000 1.052 207 F HN 0.116 nan 8.300 nan 0.000 0.573 208 F N -1.860 118.128 119.950 0.063 0.000 2.626 208 F HA 0.828 5.353 4.527 -0.004 0.000 0.311 208 F C -3.346 172.483 175.800 0.049 0.000 1.088 208 F CA -3.469 54.557 58.000 0.044 0.000 0.949 208 F CB 0.590 39.553 39.000 -0.062 0.000 1.322 208 F HN -0.377 nan 8.300 nan 0.000 0.461 209 P HA 0.242 nan 4.420 nan 0.000 0.276 209 P C -0.099 177.264 177.300 0.105 0.000 1.261 209 P CA -0.238 62.942 63.100 0.134 0.000 0.800 209 P CB 0.804 32.646 31.700 0.237 0.000 1.066 210 E N 0.179 120.408 120.200 0.048 0.000 2.204 210 E HA -0.209 4.139 4.350 -0.004 0.000 0.195 210 E C 0.941 177.604 176.600 0.104 0.000 0.990 210 E CA 1.234 57.667 56.400 0.056 0.000 0.821 210 E CB -0.437 29.280 29.700 0.028 0.000 0.750 210 E HN 0.483 nan 8.360 nan 0.000 0.477 211 E N 0.818 121.089 120.200 0.117 0.000 2.427 211 E HA 0.066 4.414 4.350 -0.004 0.000 0.196 211 E C 0.241 176.915 176.600 0.123 0.000 1.028 211 E CA 0.620 57.086 56.400 0.109 0.000 0.864 211 E CB 0.253 30.018 29.700 0.108 0.000 0.813 211 E HN 0.289 nan 8.360 nan 0.000 0.514 212 A N 0.229 123.159 122.820 0.183 0.000 2.299 212 A HA 0.678 4.996 4.320 -0.004 0.000 0.332 212 A C -0.723 176.980 177.584 0.199 0.000 1.131 212 A CA -0.641 51.472 52.037 0.128 0.000 0.844 212 A CB 0.827 19.852 19.000 0.041 0.000 1.251 212 A HN 0.123 nan 8.150 nan 0.000 0.486 213 L N 0.540 121.751 121.223 -0.020 0.000 2.334 213 L HA 0.356 4.694 4.340 -0.004 0.000 0.273 213 L C -0.524 176.155 176.870 -0.318 0.000 1.013 213 L CA -0.916 53.912 54.840 -0.019 0.000 0.816 213 L CB 1.834 43.861 42.059 -0.053 0.000 1.278 213 L HN 0.818 nan 8.230 nan 0.000 0.431 214 D N 1.822 122.143 120.400 -0.131 0.000 2.424 214 D HA 0.174 4.812 4.640 -0.004 0.000 0.244 214 D C 0.100 176.225 176.300 -0.291 0.000 1.134 214 D CA -0.052 53.812 54.000 -0.227 0.000 0.881 214 D CB 0.736 41.669 40.800 0.221 0.000 1.191 214 D HN 0.195 nan 8.370 nan 0.000 0.445 215 I N 3.696 124.012 120.570 -0.424 0.000 2.815 215 I HA -0.102 4.065 4.170 -0.004 0.000 0.291 215 I C 1.462 177.414 176.117 -0.276 0.000 1.209 215 I CA 0.599 61.607 61.300 -0.487 0.000 1.431 215 I CB 0.295 37.750 38.000 -0.908 0.000 1.351 215 I HN 0.756 nan 8.210 nan 0.000 0.585 216 E N 2.362 122.428 120.200 -0.224 0.000 4.256 216 E HA -0.232 4.116 4.350 -0.004 0.000 0.163 216 E C 0.437 177.013 176.600 -0.039 0.000 1.088 216 E CA 1.661 58.022 56.400 -0.064 0.000 2.592 216 E CB -0.823 28.891 29.700 0.024 0.000 1.651 216 E HN 0.812 nan 8.360 nan 0.000 0.548 217 D N -0.776 119.596 120.400 -0.047 0.000 2.454 217 D HA 0.196 4.834 4.640 -0.004 0.000 0.214 217 D C 1.300 177.559 176.300 -0.069 0.000 1.088 217 D CA 1.090 55.060 54.000 -0.049 0.000 0.855 217 D CB 0.926 41.687 40.800 -0.065 0.000 1.025 217 D HN 0.451 nan 8.370 nan 0.000 0.502 218 G N 1.963 110.719 108.800 -0.073 0.000 2.168 218 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.257 218 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.257 218 G C 0.298 175.171 174.900 -0.043 0.000 0.997 218 G CA 0.035 45.098 45.100 -0.062 0.000 0.708 218 G HN 0.352 nan 8.290 nan 0.000 0.520 219 I N 1.435 121.959 120.570 -0.077 0.000 2.496 219 I HA 0.219 4.387 4.170 -0.004 0.000 0.285 219 I C -1.602 174.578 176.117 0.104 0.000 1.080 219 I CA -2.175 59.041 61.300 -0.140 0.000 1.404 219 I CB 0.857 38.502 38.000 -0.591 0.000 1.403 219 I HN -0.117 nan 8.210 nan 0.000 0.539 220 P HA 0.001 nan 4.420 nan 0.000 0.267 220 P C 0.211 177.677 177.300 0.276 0.000 1.200 220 P CA -0.013 63.218 63.100 0.218 0.000 0.772 220 P CB 0.444 32.206 31.700 0.103 0.000 0.855 221 G N 1.642 110.556 108.800 0.190 0.000 2.651 221 G HA2 0.035 3.993 3.960 -0.004 0.000 0.260 221 G HA3 0.035 3.993 3.960 -0.004 0.000 0.260 221 G C 0.456 175.191 174.900 -0.275 0.000 1.216 221 G CA -0.324 44.428 45.100 -0.581 0.000 0.913 221 G HN 0.491 nan 8.290 nan 0.000 0.535 222 E N -0.561 119.410 120.200 -0.383 0.000 2.415 222 E HA 0.016 4.364 4.350 -0.004 0.000 0.197 222 E C 0.842 177.340 176.600 -0.170 0.000 1.007 222 E CA -0.153 56.119 56.400 -0.213 0.000 0.890 222 E CB 0.316 29.881 29.700 -0.225 0.000 0.891 222 E HN 0.322 nan 8.360 nan 0.000 0.496 223 R N 1.243 121.625 120.500 -0.196 0.000 2.623 223 R HA 0.021 4.359 4.340 -0.004 0.000 0.271 223 R C 0.545 176.813 176.300 -0.054 0.000 1.043 223 R CA 0.616 56.649 56.100 -0.113 0.000 1.083 223 R CB 0.369 30.624 30.300 -0.075 0.000 0.974 223 R HN 0.178 nan 8.270 nan 0.000 0.436 224 E N 0.801 120.975 120.200 -0.043 0.000 2.583 224 E HA -0.029 4.319 4.350 -0.004 0.000 0.213 224 E C -0.326 176.264 176.600 -0.017 0.000 0.989 224 E CA 0.057 56.442 56.400 -0.024 0.000 0.991 224 E CB 0.543 30.224 29.700 -0.031 0.000 1.040 224 E HN 0.561 nan 8.360 nan 0.000 0.481 225 D N -0.780 119.612 120.400 -0.014 0.000 2.462 225 D HA 0.108 4.746 4.640 -0.004 0.000 0.221 225 D C 1.270 177.570 176.300 -0.002 0.000 1.173 225 D CA 0.204 54.196 54.000 -0.013 0.000 0.831 225 D CB 0.281 41.069 40.800 -0.020 0.000 1.001 225 D HN 0.116 nan 8.370 nan 0.000 0.499 226 G N 0.665 109.477 108.800 0.020 0.000 2.196 226 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.268 226 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.268 226 G C 0.180 175.072 174.900 -0.014 0.000 0.975 226 G CA 0.387 45.497 45.100 0.017 0.000 0.648 226 G HN 0.458 nan 8.290 nan 0.000 0.538 227 K N 0.552 120.982 120.400 0.050 0.000 2.276 227 K HA 0.351 4.669 4.320 -0.004 0.000 0.283 227 K C -0.185 176.572 176.600 0.262 0.000 1.044 227 K CA -0.359 55.976 56.287 0.080 0.000 0.944 227 K CB 0.382 32.955 32.500 0.121 0.000 1.012 227 K HN 0.569 nan 8.250 nan 0.000 0.472 228 H N 3.914 123.050 119.070 0.110 0.000 2.746 228 H HA 0.100 4.654 4.556 -0.004 0.000 0.269 228 H C 0.807 176.197 175.328 0.103 0.000 1.248 228 H CA -0.498 55.621 56.048 0.117 0.000 1.258 228 H CB 0.391 30.202 29.762 0.082 0.000 1.441 228 H HN 0.401 nan 8.280 nan 0.000 0.508 229 L N 1.933 123.291 121.223 0.226 0.000 2.217 229 L HA -0.128 4.210 4.340 -0.004 0.000 0.211 229 L C 1.719 178.646 176.870 0.094 0.000 1.107 229 L CA 0.392 55.311 54.840 0.132 0.000 0.783 229 L CB -0.069 42.074 42.059 0.139 0.000 0.919 229 L HN 0.679 nan 8.230 nan 0.000 0.442 230 I N 0.173 120.764 120.570 0.036 0.000 2.202 230 I HA -0.205 3.963 4.170 -0.004 0.000 0.242 230 I C 2.763 178.866 176.117 -0.023 0.000 1.091 230 I CA 2.062 63.260 61.300 -0.171 0.000 1.368 230 I CB -1.583 36.103 38.000 -0.522 0.000 1.058 230 I HN 0.382 nan 8.210 nan 0.000 0.410 231 T N -1.632 112.937 114.554 0.025 0.000 2.915 231 T HA -0.125 4.223 4.350 -0.004 0.000 0.269 231 T C 1.519 176.275 174.700 0.093 0.000 1.071 231 T CA 1.047 63.188 62.100 0.068 0.000 1.132 231 T CB -0.339 68.585 68.868 0.093 0.000 0.878 231 T HN 0.157 nan 8.240 nan 0.000 0.479 232 D N 0.501 120.968 120.400 0.110 0.000 2.104 232 D HA -0.077 4.561 4.640 -0.004 0.000 0.194 232 D C 1.449 177.794 176.300 0.074 0.000 0.994 232 D CA 0.953 55.019 54.000 0.110 0.000 0.830 232 D CB -0.578 40.297 40.800 0.124 0.000 0.959 232 D HN 0.611 nan 8.370 nan 0.000 0.452 233 W N 1.386 122.606 121.300 -0.133 0.000 2.335 233 W HA -0.137 4.521 4.660 -0.004 0.000 0.311 233 W C 2.101 178.547 176.519 -0.122 0.000 1.213 233 W CA 1.211 58.458 57.345 -0.165 0.000 1.274 233 W CB -0.404 28.932 29.460 -0.207 0.000 1.148 233 W HN -0.076 nan 8.180 nan 0.000 0.498 234 L N 0.239 121.537 121.223 0.125 0.000 2.056 234 L HA -0.231 4.106 4.340 -0.004 0.000 0.207 234 L C 2.244 179.052 176.870 -0.103 0.000 1.078 234 L CA 1.665 56.503 54.840 -0.002 0.000 0.749 234 L CB -0.939 41.201 42.059 0.134 0.000 0.901 234 L HN -0.110 nan 8.230 nan 0.000 0.433 235 D N -0.259 120.117 120.400 -0.039 0.000 2.149 235 D HA -0.222 4.416 4.640 -0.004 0.000 0.198 235 D C 1.731 177.977 176.300 -0.089 0.000 0.990 235 D CA 1.354 55.331 54.000 -0.037 0.000 0.839 235 D CB -0.194 40.610 40.800 0.007 0.000 0.948 235 D HN 0.304 nan 8.370 nan 0.000 0.460 236 D N 0.189 120.502 120.400 -0.145 0.000 2.097 236 D HA -0.134 4.504 4.640 -0.004 0.000 0.195 236 D C 1.756 177.895 176.300 -0.267 0.000 0.989 236 D CA 1.120 55.008 54.000 -0.187 0.000 0.827 236 D CB 0.222 40.885 40.800 -0.227 0.000 0.966 236 D HN -0.123 nan 8.370 nan 0.000 0.456 237 K N 0.458 120.602 120.400 -0.428 0.000 2.097 237 K HA 0.014 4.332 4.320 -0.004 0.000 0.206 237 K C 2.068 178.568 176.600 -0.166 0.000 1.049 237 K CA 1.125 57.171 56.287 -0.400 0.000 0.933 237 K CB -0.856 31.308 32.500 -0.559 0.000 0.717 237 K HN 0.210 nan 8.250 nan 0.000 0.442 238 A N 1.593 124.334 122.820 -0.132 0.000 1.898 238 A HA -0.117 4.201 4.320 -0.004 0.000 0.216 238 A C 2.216 179.775 177.584 -0.043 0.000 1.181 238 A CA 1.943 53.945 52.037 -0.058 0.000 0.620 238 A CB -0.609 18.369 19.000 -0.037 0.000 0.819 238 A HN 0.393 nan 8.150 nan 0.000 0.442 239 S N -0.239 115.429 115.700 -0.053 0.000 2.507 239 S HA -0.140 4.328 4.470 -0.004 0.000 0.235 239 S C 1.475 176.057 174.600 -0.029 0.000 0.988 239 S CA 1.139 59.319 58.200 -0.034 0.000 0.944 239 S CB -0.294 62.888 63.200 -0.030 0.000 0.762 239 S HN 0.717 nan 8.310 nan 0.000 0.526 240 Q N 0.604 120.381 119.800 -0.038 0.000 2.360 240 Q HA 0.316 4.654 4.340 -0.004 0.000 0.202 240 Q C 1.165 177.167 176.000 0.002 0.000 0.915 240 Q CA 0.221 56.014 55.803 -0.016 0.000 0.943 240 Q CB 0.160 28.887 28.738 -0.017 0.000 1.064 240 Q HN 0.718 nan 8.270 nan 0.000 0.511 241 G N 0.554 109.353 108.800 -0.002 0.000 2.137 241 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.237 241 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.237 241 G C 0.021 174.931 174.900 0.017 0.000 1.002 241 G CA 0.115 45.219 45.100 0.006 0.000 0.702 241 G HN 0.488 nan 8.290 nan 0.000 0.515 242 A N -0.275 122.561 122.820 0.028 0.000 2.311 242 A HA 0.952 5.270 4.320 -0.004 0.000 0.334 242 A C 0.590 178.202 177.584 0.047 0.000 1.139 242 A CA 0.530 52.600 52.037 0.056 0.000 0.830 242 A CB 0.947 20.047 19.000 0.166 0.000 1.234 242 A HN 1.596 nan 8.150 nan 0.000 0.483 243 T N -0.806 113.775 114.554 0.045 0.000 2.882 243 T HA 0.709 5.057 4.350 -0.004 0.000 0.287 243 T C -0.136 174.616 174.700 0.086 0.000 0.992 243 T CA 0.105 62.233 62.100 0.047 0.000 1.076 243 T CB 1.339 70.226 68.868 0.031 0.000 0.961 243 T HN 1.740 nan 8.240 nan 0.000 0.490 244 A N 1.642 124.515 122.820 0.087 0.000 2.515 244 A HA 0.802 5.120 4.320 -0.004 0.000 0.298 244 A C -0.352 177.359 177.584 0.210 0.000 1.059 244 A CA -0.902 51.223 52.037 0.146 0.000 0.698 244 A CB 1.993 20.980 19.000 -0.022 0.000 1.289 244 A HN 1.005 nan 8.150 nan 0.000 0.404 245 S N 0.121 116.009 115.700 0.314 0.000 2.538 245 S HA 0.633 5.101 4.470 -0.004 0.000 0.288 245 S C -1.893 172.930 174.600 0.372 0.000 1.108 245 S CA -0.308 58.056 58.200 0.274 0.000 0.971 245 S CB 1.092 64.384 63.200 0.154 0.000 1.041 245 S HN 1.093 nan 8.310 nan 0.000 0.483 246 Y N 5.712 126.117 120.300 0.175 0.000 2.328 246 Y HA 0.622 5.170 4.550 -0.004 0.000 0.337 246 Y C -0.557 175.387 175.900 0.073 0.000 0.966 246 Y CA -0.940 57.221 58.100 0.102 0.000 1.136 246 Y CB 1.103 39.654 38.460 0.152 0.000 1.170 246 Y HN 0.614 nan 8.280 nan 0.000 0.470 247 V N 3.493 123.186 119.914 -0.369 0.000 2.960 247 V HA 0.626 4.743 4.120 -0.004 0.000 0.315 247 V C -1.054 174.644 176.094 -0.661 0.000 1.087 247 V CA -0.846 61.103 62.300 -0.585 0.000 0.982 247 V CB 1.903 33.528 31.823 -0.330 0.000 1.039 247 V HN 0.938 nan 8.190 nan 0.000 0.437 248 W N 2.576 123.602 121.300 -0.457 0.000 2.055 248 W HA 0.560 5.218 4.660 -0.004 0.000 0.293 248 W C -0.244 176.341 176.519 0.109 0.000 0.886 248 W CA 0.067 57.178 57.345 -0.390 0.000 1.384 248 W CB -0.636 28.582 29.460 -0.403 0.000 1.068 248 W HN 0.870 nan 8.180 nan 0.000 0.513 249 N N -0.947 117.768 118.700 0.026 0.000 2.610 249 N HA 0.316 5.054 4.740 -0.004 0.000 0.264 249 N C 0.501 176.003 175.510 -0.013 0.000 1.348 249 N CA -0.908 52.198 53.050 0.094 0.000 0.819 249 N CB 1.263 39.709 38.487 -0.068 0.000 1.521 249 N HN -0.063 nan 8.380 nan 0.000 0.497 250 R N -0.189 120.246 120.500 -0.110 0.000 2.080 250 R HA -0.142 4.196 4.340 -0.004 0.000 0.236 250 R C 0.277 176.499 176.300 -0.130 0.000 1.137 250 R CA 2.030 58.023 56.100 -0.178 0.000 0.943 250 R CB -0.475 29.729 30.300 -0.160 0.000 0.846 250 R HN 0.672 nan 8.270 nan 0.000 0.431 251 D N 0.537 120.871 120.400 -0.111 0.000 2.123 251 D HA -0.164 4.474 4.640 -0.004 0.000 0.196 251 D C 1.524 177.751 176.300 -0.123 0.000 0.992 251 D CA 1.403 55.342 54.000 -0.102 0.000 0.833 251 D CB -0.414 40.333 40.800 -0.089 0.000 0.954 251 D HN 0.298 nan 8.370 nan 0.000 0.455 252 D N -0.008 120.284 120.400 -0.179 0.000 2.144 252 D HA -0.111 4.527 4.640 -0.004 0.000 0.199 252 D C 2.155 178.368 176.300 -0.146 0.000 0.984 252 D CA 0.226 54.093 54.000 -0.222 0.000 0.834 252 D CB -0.349 40.187 40.800 -0.439 0.000 0.955 252 D HN 0.145 nan 8.370 nan 0.000 0.465 253 L N 0.621 121.790 121.223 -0.089 0.000 2.012 253 L HA -0.119 4.219 4.340 -0.004 0.000 0.210 253 L C 2.021 178.861 176.870 -0.049 0.000 1.073 253 L CA 1.566 56.391 54.840 -0.025 0.000 0.748 253 L CB -0.614 41.445 42.059 -0.000 0.000 0.891 253 L HN 0.016 nan 8.230 nan 0.000 0.431 254 L N -0.447 120.734 121.223 -0.070 0.000 2.362 254 L HA -0.068 4.270 4.340 -0.004 0.000 0.219 254 L C 2.383 179.221 176.870 -0.052 0.000 1.134 254 L CA 0.765 55.569 54.840 -0.060 0.000 0.807 254 L CB -0.786 41.233 42.059 -0.067 0.000 0.927 254 L HN 0.412 nan 8.230 nan 0.000 0.447 255 A N -0.539 122.245 122.820 -0.061 0.000 2.208 255 A HA 0.124 4.442 4.320 -0.004 0.000 0.209 255 A C 1.021 178.581 177.584 -0.042 0.000 1.161 255 A CA -0.119 51.886 52.037 -0.052 0.000 0.782 255 A CB -0.208 18.753 19.000 -0.064 0.000 0.816 255 A HN 0.086 nan 8.150 nan 0.000 0.477 256 V N 2.087 121.978 119.914 -0.038 0.000 2.617 256 V HA -0.049 4.069 4.120 -0.004 0.000 0.304 256 V C 0.344 176.428 176.094 -0.016 0.000 1.040 256 V CA 0.076 62.362 62.300 -0.022 0.000 1.149 256 V CB 0.529 32.346 31.823 -0.009 0.000 0.914 256 V HN 0.449 nan 8.190 nan 0.000 0.487 257 D N 5.010 125.405 120.400 -0.009 0.000 2.359 257 D HA 0.078 4.715 4.640 -0.004 0.000 0.250 257 D C 1.006 177.301 176.300 -0.008 0.000 1.264 257 D CA -0.306 53.689 54.000 -0.008 0.000 0.911 257 D CB 0.724 41.522 40.800 -0.004 0.000 1.056 257 D HN 0.300 nan 8.370 nan 0.000 0.499 258 I N 3.373 123.934 120.570 -0.014 0.000 2.179 258 I HA -0.246 3.922 4.170 -0.004 0.000 0.242 258 I C 2.354 178.459 176.117 -0.020 0.000 1.088 258 I CA 0.909 62.197 61.300 -0.019 0.000 1.357 258 I CB -1.448 36.537 38.000 -0.025 0.000 1.051 258 I HN 0.430 nan 8.210 nan 0.000 0.409 259 A N 0.688 123.498 122.820 -0.016 0.000 1.972 259 A HA -0.161 4.157 4.320 -0.004 0.000 0.219 259 A C 1.728 179.303 177.584 -0.015 0.000 1.169 259 A CA 1.588 53.616 52.037 -0.015 0.000 0.635 259 A CB -0.509 18.485 19.000 -0.010 0.000 0.810 259 A HN 0.480 nan 8.150 nan 0.000 0.446 260 N N -0.392 118.302 118.700 -0.010 0.000 2.238 260 N HA 0.088 4.826 4.740 -0.004 0.000 0.222 260 N C -0.833 174.675 175.510 -0.004 0.000 1.133 260 N CA 0.269 53.315 53.050 -0.007 0.000 0.854 260 N CB 0.727 39.214 38.487 -0.001 0.000 1.041 260 N HN 0.195 nan 8.380 nan 0.000 0.510 261 T N 0.458 115.006 114.554 -0.010 0.000 2.791 261 T HA 0.235 4.583 4.350 -0.004 0.000 0.288 261 T C 0.466 175.140 174.700 -0.042 0.000 0.999 261 T CA -0.584 61.515 62.100 -0.002 0.000 0.952 261 T CB 2.018 70.897 68.868 0.020 0.000 0.938 261 T HN -0.029 nan 8.240 nan 0.000 0.444 262 D N 1.638 121.993 120.400 -0.074 0.000 2.162 262 D HA 0.032 4.670 4.640 -0.004 0.000 0.205 262 D C -0.120 175.925 176.300 -0.424 0.000 0.964 262 D CA 1.336 55.181 54.000 -0.258 0.000 0.847 262 D CB 0.344 40.967 40.800 -0.296 0.000 0.988 262 D HN 0.484 nan 8.370 nan 0.000 0.480 263 Y N -0.305 120.030 120.300 0.058 0.000 2.462 263 Y HA 0.488 5.036 4.550 -0.004 0.000 0.346 263 Y C -0.557 175.534 175.900 0.317 0.000 0.976 263 Y CA -1.147 57.049 58.100 0.160 0.000 1.044 263 Y CB 2.102 40.562 38.460 -0.001 0.000 1.230 263 Y HN -0.259 nan 8.280 nan 0.000 0.455 264 L N 4.884 126.415 121.223 0.513 0.000 2.439 264 L HA 0.669 5.007 4.340 -0.004 0.000 0.270 264 L C -1.413 175.573 176.870 0.193 0.000 0.972 264 L CA -0.884 54.162 54.840 0.344 0.000 0.836 264 L CB 1.651 43.807 42.059 0.162 0.000 1.255 264 L HN 0.745 nan 8.230 nan 0.000 0.404 265 M N 4.705 124.304 119.600 -0.003 0.000 2.078 265 M HA 0.789 5.267 4.480 -0.004 0.000 0.320 265 M C -0.539 175.651 176.300 -0.184 0.000 0.969 265 M CA -0.063 55.030 55.300 -0.346 0.000 0.929 265 M CB 1.519 33.476 32.600 -1.071 0.000 1.504 265 M HN 0.684 nan 8.290 nan 0.000 0.419 266 G N 6.428 115.069 108.800 -0.264 0.000 2.588 266 G HA2 0.629 4.587 3.960 -0.004 0.000 0.312 266 G HA3 0.629 4.587 3.960 -0.004 0.000 0.312 266 G C -1.443 172.905 174.900 -0.920 0.000 1.257 266 G CA -0.558 44.181 45.100 -0.601 0.000 0.994 266 G HN 0.724 nan 8.290 nan 0.000 0.498 267 L N 3.068 123.760 121.223 -0.884 0.000 2.324 267 L HA 0.357 4.695 4.340 -0.004 0.000 0.274 267 L C -0.115 176.438 176.870 -0.529 0.000 1.012 267 L CA -0.734 53.782 54.840 -0.540 0.000 0.859 267 L CB 1.177 43.123 42.059 -0.189 0.000 1.224 267 L HN 0.528 nan 8.230 nan 0.000 0.429 268 F N 0.169 120.155 119.950 0.060 0.000 2.727 268 F HA 0.204 4.729 4.527 -0.004 0.000 0.302 268 F C 1.137 177.004 175.800 0.110 0.000 1.097 268 F CA -0.068 57.980 58.000 0.079 0.000 1.330 268 F CB 0.476 39.500 39.000 0.040 0.000 1.084 268 F HN 0.400 nan 8.300 nan 0.000 0.578 269 S N -1.995 113.831 115.700 0.211 0.000 2.547 269 S HA 0.212 4.680 4.470 -0.004 0.000 0.270 269 S C 0.203 174.929 174.600 0.209 0.000 1.150 269 S CA -0.611 57.717 58.200 0.214 0.000 0.850 269 S CB 0.409 63.734 63.200 0.208 0.000 1.118 269 S HN 0.146 nan 8.310 nan 0.000 0.461 270 Y N 2.857 123.222 120.300 0.109 0.000 2.207 270 Y HA 0.044 4.592 4.550 -0.003 0.000 0.287 270 Y C 1.602 177.538 175.900 0.060 0.000 1.156 270 Y CA 2.698 60.865 58.100 0.111 0.000 1.182 270 Y CB -0.091 38.428 38.460 0.098 0.000 0.979 270 Y HN 0.753 nan 8.280 nan 0.000 0.521 271 T N -1.914 112.727 114.554 0.144 0.000 2.548 271 T HA 0.262 4.610 4.350 -0.004 0.000 0.214 271 T C -0.565 174.136 174.700 0.002 0.000 0.873 271 T CA -0.596 61.482 62.100 -0.038 0.000 1.180 271 T CB -0.136 68.734 68.868 0.003 0.000 1.960 271 T HN 0.060 nan 8.240 nan 0.000 0.505 272 H N 1.295 120.427 119.070 0.103 0.000 2.690 272 H HA 0.324 4.878 4.556 -0.004 0.000 0.365 272 H C 0.202 175.605 175.328 0.126 0.000 1.142 272 H CA -0.041 56.077 56.048 0.117 0.000 1.417 272 H CB 0.111 29.951 29.762 0.129 0.000 1.446 272 H HN 0.383 nan 8.280 nan 0.000 0.599 273 L N 1.930 123.304 121.223 0.252 0.000 2.467 273 L HA -0.016 4.322 4.340 -0.004 0.000 0.270 273 L C 0.625 177.588 176.870 0.156 0.000 1.205 273 L CA -0.205 54.748 54.840 0.189 0.000 0.828 273 L CB 0.201 42.358 42.059 0.163 0.000 1.101 273 L HN 0.472 nan 8.230 nan 0.000 0.479 274 D N 0.727 121.200 120.400 0.123 0.000 2.423 274 D HA 0.080 4.718 4.640 -0.004 0.000 0.238 274 D C 0.431 176.772 176.300 0.069 0.000 1.142 274 D CA 0.022 54.078 54.000 0.094 0.000 0.884 274 D CB 0.819 41.664 40.800 0.075 0.000 1.199 274 D HN 0.589 nan 8.370 nan 0.000 0.438 275 T N -1.706 112.884 114.554 0.060 0.000 2.855 275 T HA 0.040 4.387 4.350 -0.004 0.000 0.322 275 T C 1.689 176.403 174.700 0.022 0.000 1.088 275 T CA -0.876 61.245 62.100 0.035 0.000 1.104 275 T CB 0.545 69.430 68.868 0.027 0.000 0.996 275 T HN 0.098 nan 8.240 nan 0.000 0.549 276 V N 2.201 122.120 119.914 0.008 0.000 2.278 276 V HA -0.172 3.946 4.120 -0.004 0.000 0.251 276 V C 2.526 178.628 176.094 0.015 0.000 1.062 276 V CA 1.896 64.200 62.300 0.007 0.000 1.038 276 V CB -0.869 30.954 31.823 0.001 0.000 0.646 276 V HN 0.817 nan 8.190 nan 0.000 0.447 277 L N 0.270 121.504 121.223 0.019 0.000 2.610 277 L HA -0.011 4.327 4.340 -0.004 0.000 0.232 277 L C 2.016 178.903 176.870 0.028 0.000 1.149 277 L CA 1.386 56.243 54.840 0.027 0.000 0.872 277 L CB -0.528 41.552 42.059 0.035 0.000 0.992 277 L HN 0.625 nan 8.230 nan 0.000 0.447 278 T N -4.001 110.570 114.554 0.028 0.000 2.975 278 T HA 0.090 4.438 4.350 -0.004 0.000 0.261 278 T C 0.902 175.620 174.700 0.030 0.000 0.984 278 T CA -0.627 61.492 62.100 0.031 0.000 0.911 278 T CB 0.116 69.007 68.868 0.037 0.000 1.127 278 T HN 0.258 nan 8.240 nan 0.000 0.514 279 R N 1.424 121.940 120.500 0.027 0.000 2.594 279 R HA 0.316 4.654 4.340 -0.004 0.000 0.272 279 R C -0.780 175.530 176.300 0.017 0.000 1.074 279 R CA -0.506 55.610 56.100 0.026 0.000 1.105 279 R CB 0.163 30.474 30.300 0.019 0.000 1.008 279 R HN -0.026 nan 8.270 nan 0.000 0.472 280 D N 2.122 122.534 120.400 0.019 0.000 2.352 280 D HA 0.111 4.748 4.640 -0.004 0.000 0.245 280 D C 0.750 177.048 176.300 -0.002 0.000 1.224 280 D CA -0.038 53.970 54.000 0.012 0.000 0.879 280 D CB 1.406 42.218 40.800 0.021 0.000 1.057 280 D HN 0.644 nan 8.370 nan 0.000 0.491 281 A N 4.233 127.047 122.820 -0.011 0.000 2.125 281 A HA -0.152 4.166 4.320 -0.004 0.000 0.219 281 A C 1.881 179.445 177.584 -0.034 0.000 1.156 281 A CA 1.003 53.025 52.037 -0.026 0.000 0.671 281 A CB -0.200 18.786 19.000 -0.024 0.000 0.794 281 A HN 0.699 nan 8.150 nan 0.000 0.459 282 E N -0.928 119.259 120.200 -0.022 0.000 2.112 282 E HA -0.050 4.298 4.350 -0.004 0.000 0.190 282 E C 1.911 178.494 176.600 -0.028 0.000 0.979 282 E CA 0.975 57.361 56.400 -0.024 0.000 0.814 282 E CB -0.075 29.619 29.700 -0.011 0.000 0.762 282 E HN 0.694 nan 8.360 nan 0.000 0.460 283 M N 0.242 119.834 119.600 -0.013 0.000 2.447 283 M HA 0.051 4.529 4.480 -0.004 0.000 0.266 283 M C -0.157 176.132 176.300 -0.019 0.000 1.120 283 M CA 0.519 55.822 55.300 0.005 0.000 1.166 283 M CB 0.283 32.909 32.600 0.043 0.000 1.349 283 M HN -0.211 nan 8.290 nan 0.000 0.463 284 D N 2.176 122.547 120.400 -0.049 0.000 2.256 284 D HA 0.352 4.990 4.640 -0.004 0.000 0.240 284 D C -2.324 173.854 176.300 -0.203 0.000 1.062 284 D CA -1.530 52.400 54.000 -0.117 0.000 0.832 284 D CB 1.293 42.067 40.800 -0.042 0.000 1.135 284 D HN 0.017 nan 8.370 nan 0.000 0.484 285 P HA 0.112 nan 4.420 nan 0.000 0.278 285 P C 0.063 177.224 177.300 -0.232 0.000 1.238 285 P CA -0.413 62.479 63.100 -0.347 0.000 0.794 285 P CB 0.715 32.069 31.700 -0.576 0.000 0.955 286 T N -0.409 114.058 114.554 -0.145 0.000 2.788 286 T HA 0.148 4.496 4.350 -0.004 0.000 0.280 286 T C 1.319 175.980 174.700 -0.064 0.000 0.984 286 T CA -0.580 61.470 62.100 -0.083 0.000 0.972 286 T CB 0.214 69.049 68.868 -0.055 0.000 1.039 286 T HN 0.146 nan 8.240 nan 0.000 0.530 287 L N 1.503 122.714 121.223 -0.020 0.000 2.046 287 L HA 0.143 4.481 4.340 -0.004 0.000 0.208 287 L C -0.798 176.091 176.870 0.032 0.000 1.077 287 L CA 1.679 56.529 54.840 0.017 0.000 0.747 287 L CB -1.267 40.823 42.059 0.052 0.000 0.896 287 L HN 0.568 nan 8.230 nan 0.000 0.432 288 P HA -0.166 nan 4.420 nan 0.000 0.216 288 P C 1.260 178.564 177.300 0.007 0.000 1.150 288 P CA 1.401 64.522 63.100 0.034 0.000 0.837 288 P CB 0.032 31.739 31.700 0.012 0.000 0.786 289 E N -0.967 119.216 120.200 -0.029 0.000 2.047 289 E HA -0.127 4.221 4.350 -0.004 0.000 0.191 289 E C 2.047 178.615 176.600 -0.054 0.000 0.987 289 E CA 1.184 57.552 56.400 -0.054 0.000 0.799 289 E CB -0.462 29.183 29.700 -0.093 0.000 0.752 289 E HN 0.218 nan 8.360 nan 0.000 0.449 290 M N 0.217 119.782 119.600 -0.059 0.000 2.117 290 M HA -0.154 4.323 4.480 -0.004 0.000 0.262 290 M C 2.415 178.709 176.300 -0.010 0.000 1.065 290 M CA 1.385 56.666 55.300 -0.031 0.000 1.114 290 M CB -0.461 32.133 32.600 -0.009 0.000 1.361 290 M HN 0.094 nan 8.290 nan 0.000 0.408 291 T N 0.498 115.057 114.554 0.009 0.000 2.720 291 T HA -0.204 4.144 4.350 -0.004 0.000 0.268 291 T C 1.746 176.448 174.700 0.004 0.000 1.037 291 T CA 1.631 63.741 62.100 0.018 0.000 1.144 291 T CB -0.275 68.655 68.868 0.104 0.000 0.864 291 T HN 0.384 nan 8.240 nan 0.000 0.444 292 K N 0.689 121.093 120.400 0.007 0.000 2.032 292 K HA -0.099 4.218 4.320 -0.004 0.000 0.209 292 K C 2.183 178.766 176.600 -0.029 0.000 1.048 292 K CA 1.245 57.530 56.287 -0.003 0.000 0.927 292 K CB -0.273 32.223 32.500 -0.006 0.000 0.712 292 K HN 0.168 nan 8.250 nan 0.000 0.441 293 V N 1.220 121.115 119.914 -0.032 0.000 2.427 293 V HA -0.186 3.932 4.120 -0.004 0.000 0.248 293 V C 2.452 178.509 176.094 -0.062 0.000 1.051 293 V CA 1.775 64.053 62.300 -0.038 0.000 1.048 293 V CB -0.592 31.218 31.823 -0.021 0.000 0.666 293 V HN 0.497 nan 8.190 nan 0.000 0.456 294 A N 0.104 122.883 122.820 -0.069 0.000 1.908 294 A HA -0.203 4.115 4.320 -0.004 0.000 0.218 294 A C 2.194 179.644 177.584 -0.223 0.000 1.181 294 A CA 2.058 54.022 52.037 -0.123 0.000 0.627 294 A CB -0.539 18.393 19.000 -0.114 0.000 0.818 294 A HN 0.504 nan 8.150 nan 0.000 0.445 295 I N -0.698 119.761 120.570 -0.184 0.000 2.252 295 I HA -0.232 3.936 4.170 -0.004 0.000 0.245 295 I C 2.488 178.468 176.117 -0.228 0.000 1.102 295 I CA 1.392 62.544 61.300 -0.248 0.000 1.385 295 I CB -0.463 37.507 38.000 -0.051 0.000 1.064 295 I HN 0.430 nan 8.210 nan 0.000 0.414 296 E N 0.455 120.580 120.200 -0.125 0.000 2.070 296 E HA -0.263 4.084 4.350 -0.004 0.000 0.197 296 E C 2.289 178.816 176.600 -0.122 0.000 1.004 296 E CA 1.484 57.828 56.400 -0.093 0.000 0.805 296 E CB -0.082 29.584 29.700 -0.057 0.000 0.744 296 E HN 0.409 nan 8.360 nan 0.000 0.451 297 M N -0.015 119.497 119.600 -0.146 0.000 2.123 297 M HA -0.095 4.383 4.480 -0.004 0.000 0.263 297 M C 2.449 178.624 176.300 -0.207 0.000 1.069 297 M CA 1.257 56.472 55.300 -0.142 0.000 1.133 297 M CB -0.685 31.852 32.600 -0.106 0.000 1.356 297 M HN 0.150 nan 8.290 nan 0.000 0.415 298 L N 0.130 121.125 121.223 -0.379 0.000 2.217 298 L HA -0.114 4.224 4.340 -0.004 0.000 0.211 298 L C 2.431 179.016 176.870 -0.476 0.000 1.107 298 L CA 1.354 55.881 54.840 -0.522 0.000 0.783 298 L CB -0.909 40.556 42.059 -0.991 0.000 0.919 298 L HN 0.433 nan 8.230 nan 0.000 0.442 299 T N -3.970 110.327 114.554 -0.429 0.000 3.118 299 T HA -0.070 4.277 4.350 -0.004 0.000 0.260 299 T C 1.598 176.315 174.700 0.029 0.000 1.139 299 T CA 0.341 62.414 62.100 -0.045 0.000 1.085 299 T CB -0.159 68.734 68.868 0.043 0.000 0.934 299 T HN 0.254 nan 8.240 nan 0.000 0.518 300 K N 1.116 121.498 120.400 -0.030 0.000 2.362 300 K HA -0.016 4.302 4.320 -0.004 0.000 0.200 300 K C 0.686 177.307 176.600 0.036 0.000 1.046 300 K CA 0.573 56.859 56.287 -0.001 0.000 0.952 300 K CB -0.065 32.417 32.500 -0.029 0.000 0.753 300 K HN 0.353 nan 8.250 nan 0.000 0.466 301 D N 1.955 122.396 120.400 0.068 0.000 2.344 301 D HA -0.019 4.619 4.640 -0.004 0.000 0.253 301 D C 0.394 176.774 176.300 0.134 0.000 1.255 301 D CA 0.259 54.322 54.000 0.106 0.000 0.894 301 D CB 0.761 41.650 40.800 0.149 0.000 1.067 301 D HN 0.087 nan 8.370 nan 0.000 0.492 302 E N 2.426 122.682 120.200 0.094 0.000 2.478 302 E HA -0.098 4.250 4.350 -0.004 0.000 0.198 302 E C 0.621 177.274 176.600 0.089 0.000 1.046 302 E CA 0.399 56.851 56.400 0.087 0.000 0.870 302 E CB 0.116 29.852 29.700 0.059 0.000 0.818 302 E HN 0.569 nan 8.360 nan 0.000 0.527 303 N N 0.060 118.820 118.700 0.099 0.000 2.353 303 N HA 0.087 4.824 4.740 -0.004 0.000 0.185 303 N C 0.431 176.012 175.510 0.119 0.000 1.098 303 N CA 0.185 53.288 53.050 0.087 0.000 0.872 303 N CB 0.896 39.429 38.487 0.076 0.000 0.970 303 N HN 0.082 nan 8.380 nan 0.000 0.467 304 G N 0.789 109.701 108.800 0.186 0.000 2.479 304 G HA2 0.032 3.990 3.960 -0.004 0.000 0.686 304 G HA3 0.032 3.990 3.960 -0.004 0.000 0.686 304 G C -1.279 173.864 174.900 0.407 0.000 1.295 304 G CA -0.695 44.541 45.100 0.227 0.000 0.922 304 G HN 0.216 nan 8.290 nan 0.000 0.582 305 F N -2.189 117.945 119.950 0.307 0.000 2.686 305 F HA 0.845 5.370 4.527 -0.003 0.000 0.311 305 F C -1.208 174.607 175.800 0.025 0.000 1.128 305 F CA -2.004 56.139 58.000 0.237 0.000 0.946 305 F CB 1.442 40.489 39.000 0.078 0.000 1.336 305 F HN 0.931 nan 8.300 nan 0.000 0.457 306 F N 3.442 123.233 119.950 -0.267 0.000 2.469 306 F HA 0.822 5.347 4.527 -0.003 0.000 0.332 306 F C -1.883 173.845 175.800 -0.120 0.000 1.103 306 F CA -1.253 56.382 58.000 -0.608 0.000 0.979 306 F CB 1.772 40.060 39.000 -1.185 0.000 1.137 306 F HN 0.710 nan 8.300 nan 0.000 0.463 307 L N 7.550 128.218 121.223 -0.926 0.000 2.409 307 L HA 0.613 4.951 4.340 -0.004 0.000 0.272 307 L C -2.168 174.058 176.870 -1.073 0.000 0.980 307 L CA -0.803 53.599 54.840 -0.728 0.000 0.826 307 L CB 1.732 43.652 42.059 -0.232 0.000 1.268 307 L HN 0.709 nan 8.230 nan 0.000 0.407 308 L N 6.191 126.959 121.223 -0.757 0.000 2.282 308 L HA 0.750 5.088 4.340 -0.004 0.000 0.288 308 L C -1.239 175.443 176.870 -0.312 0.000 1.033 308 L CA -0.164 54.408 54.840 -0.447 0.000 0.807 308 L CB 1.628 43.583 42.059 -0.173 0.000 1.209 308 L HN 0.430 nan 8.230 nan 0.000 0.423 309 V N 5.106 124.808 119.914 -0.353 0.000 2.407 309 V HA 0.450 4.568 4.120 -0.004 0.000 0.291 309 V C -0.276 175.783 176.094 -0.059 0.000 1.018 309 V CA -0.652 61.498 62.300 -0.249 0.000 0.842 309 V CB 1.372 32.919 31.823 -0.460 0.000 0.996 309 V HN 0.809 nan 8.190 nan 0.000 0.426 310 E N 3.387 123.601 120.200 0.022 0.000 2.151 310 E HA 0.559 4.907 4.350 -0.004 0.000 0.275 310 E C 0.327 176.966 176.600 0.066 0.000 0.936 310 E CA -0.631 55.810 56.400 0.067 0.000 0.777 310 E CB 1.697 31.450 29.700 0.089 0.000 1.108 310 E HN 0.823 nan 8.360 nan 0.000 0.401 311 G N 2.956 111.793 108.800 0.063 0.000 2.770 311 G HA2 0.262 4.220 3.960 -0.004 0.000 0.307 311 G HA3 0.262 4.220 3.960 -0.004 0.000 0.307 311 G C 0.596 175.469 174.900 -0.045 0.000 0.863 311 G CA -0.064 45.048 45.100 0.021 0.000 1.595 311 G HN 0.633 nan 8.290 nan 0.000 0.496 312 G N 1.395 110.144 108.800 -0.085 0.000 2.662 312 G HA2 -0.040 3.918 3.960 -0.004 0.000 0.212 312 G HA3 -0.040 3.918 3.960 -0.004 0.000 0.212 312 G C 1.518 176.164 174.900 -0.424 0.000 1.141 312 G CA -0.232 44.745 45.100 -0.206 0.000 0.797 312 G HN 0.545 nan 8.290 nan 0.000 0.531 313 R N -0.113 120.196 120.500 -0.319 0.000 2.317 313 R HA 0.320 4.658 4.340 -0.004 0.000 0.208 313 R C 1.901 178.056 176.300 -0.242 0.000 0.914 313 R CA -0.284 55.603 56.100 -0.356 0.000 1.060 313 R CB -0.052 30.188 30.300 -0.100 0.000 1.015 313 R HN 0.338 nan 8.270 nan 0.000 0.498 314 I N 1.386 121.822 120.570 -0.223 0.000 2.151 314 I HA -0.352 3.816 4.170 -0.004 0.000 0.243 314 I C 2.133 178.088 176.117 -0.269 0.000 1.080 314 I CA 1.789 62.941 61.300 -0.246 0.000 1.339 314 I CB -0.231 37.675 38.000 -0.156 0.000 1.039 314 I HN 0.135 nan 8.210 nan 0.000 0.409 315 D N -0.032 120.278 120.400 -0.150 0.000 2.097 315 D HA -0.202 4.436 4.640 -0.004 0.000 0.197 315 D C 2.110 178.448 176.300 0.064 0.000 0.984 315 D CA 1.681 55.691 54.000 0.016 0.000 0.826 315 D CB -0.101 40.787 40.800 0.146 0.000 0.973 315 D HN 0.441 nan 8.370 nan 0.000 0.460 316 H N -1.104 118.006 119.070 0.065 0.000 2.352 316 H HA -0.114 4.440 4.556 -0.003 0.000 0.299 316 H C 1.965 177.298 175.328 0.008 0.000 1.097 316 H CA 0.981 57.085 56.048 0.094 0.000 1.311 316 H CB 0.051 29.789 29.762 -0.040 0.000 1.377 316 H HN 0.207 nan 8.280 nan 0.000 0.504 317 M N -0.082 119.524 119.600 0.009 0.000 2.175 317 M HA -0.131 4.347 4.480 -0.004 0.000 0.264 317 M C 1.920 178.142 176.300 -0.130 0.000 1.063 317 M CA 1.360 56.611 55.300 -0.081 0.000 1.119 317 M CB -0.764 31.740 32.600 -0.160 0.000 1.377 317 M HN 0.387 nan 8.290 nan 0.000 0.415 318 H N -0.437 118.474 119.070 -0.265 0.000 2.353 318 H HA -0.108 4.445 4.556 -0.004 0.000 0.300 318 H C 2.126 177.128 175.328 -0.543 0.000 1.090 318 H CA 1.302 57.050 56.048 -0.501 0.000 1.327 318 H CB -0.566 28.540 29.762 -1.093 0.000 1.383 318 H HN 0.421 nan 8.280 nan 0.000 0.508 319 H N 0.044 119.027 119.070 -0.146 0.000 2.426 319 H HA -0.027 4.527 4.556 -0.004 0.000 0.298 319 H C 1.671 176.977 175.328 -0.036 0.000 1.107 319 H CA 1.265 57.333 56.048 0.035 0.000 1.298 319 H CB -0.065 29.791 29.762 0.156 0.000 1.377 319 H HN 0.336 nan 8.280 nan 0.000 0.519 320 A N -0.171 122.675 122.820 0.044 0.000 2.379 320 A HA 0.088 4.406 4.320 -0.004 0.000 0.236 320 A C 0.744 178.258 177.584 -0.117 0.000 1.272 320 A CA 0.142 52.171 52.037 -0.013 0.000 0.886 320 A CB -0.417 18.591 19.000 0.013 0.000 0.962 320 A HN 0.589 nan 8.150 nan 0.000 0.504 321 N N -0.709 117.826 118.700 -0.274 0.000 2.714 321 N HA -0.207 4.530 4.740 -0.004 0.000 0.250 321 N C -0.288 175.201 175.510 -0.036 0.000 1.117 321 N CA 0.604 53.401 53.050 -0.422 0.000 0.719 321 N CB -0.906 37.355 38.487 -0.376 0.000 1.081 321 N HN 0.720 nan 8.380 nan 0.000 0.557 322 Q N 0.520 120.302 119.800 -0.028 0.000 3.027 322 Q HA 0.177 4.515 4.340 -0.004 0.000 0.260 322 Q C 1.183 177.158 176.000 -0.042 0.000 1.379 322 Q CA -0.305 55.496 55.803 -0.003 0.000 1.038 322 Q CB 0.384 29.118 28.738 -0.008 0.000 1.578 322 Q HN 0.391 nan 8.270 nan 0.000 0.571 323 I N 0.836 121.362 120.570 -0.074 0.000 2.315 323 I HA -0.234 3.933 4.170 -0.004 0.000 0.248 323 I C 2.212 178.174 176.117 -0.258 0.000 1.117 323 I CA 1.505 62.715 61.300 -0.150 0.000 1.404 323 I CB -0.071 37.755 38.000 -0.290 0.000 1.071 323 I HN 0.405 nan 8.210 nan 0.000 0.419 324 R N 0.124 120.484 120.500 -0.234 0.000 2.083 324 R HA -0.210 4.128 4.340 -0.004 0.000 0.237 324 R C 2.252 178.437 176.300 -0.191 0.000 1.137 324 R CA 1.974 57.973 56.100 -0.168 0.000 0.951 324 R CB -0.357 29.940 30.300 -0.004 0.000 0.851 324 R HN 0.497 nan 8.270 nan 0.000 0.434 325 Q N -0.335 119.392 119.800 -0.121 0.000 2.124 325 Q HA -0.140 4.198 4.340 -0.004 0.000 0.202 325 Q C 2.216 178.095 176.000 -0.201 0.000 0.977 325 Q CA 1.604 57.338 55.803 -0.116 0.000 0.850 325 Q CB -0.086 28.618 28.738 -0.057 0.000 0.901 325 Q HN 0.317 nan 8.270 nan 0.000 0.429 326 S N 0.670 116.206 115.700 -0.273 0.000 2.368 326 S HA -0.084 4.384 4.470 -0.004 0.000 0.225 326 S C 1.936 176.316 174.600 -0.367 0.000 1.030 326 S CA 0.767 58.728 58.200 -0.398 0.000 0.999 326 S CB -0.094 62.664 63.200 -0.737 0.000 0.844 326 S HN 0.282 nan 8.310 nan 0.000 0.459 327 L N 0.885 121.850 121.223 -0.431 0.000 2.093 327 L HA -0.018 4.320 4.340 -0.004 0.000 0.208 327 L C 2.902 179.449 176.870 -0.540 0.000 1.085 327 L CA 1.088 55.588 54.840 -0.566 0.000 0.755 327 L CB -0.707 40.796 42.059 -0.926 0.000 0.904 327 L HN 0.378 nan 8.230 nan 0.000 0.435 328 A N -0.154 122.404 122.820 -0.436 0.000 1.902 328 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 328 A C 2.206 179.734 177.584 -0.092 0.000 1.181 328 A CA 1.316 53.266 52.037 -0.145 0.000 0.623 328 A CB -0.275 18.703 19.000 -0.037 0.000 0.818 328 A HN 0.333 nan 8.150 nan 0.000 0.443 329 E N -0.198 119.927 120.200 -0.125 0.000 2.077 329 E HA -0.125 4.223 4.350 -0.004 0.000 0.193 329 E C 2.117 178.676 176.600 -0.069 0.000 0.989 329 E CA 1.670 58.017 56.400 -0.088 0.000 0.800 329 E CB -1.000 28.631 29.700 -0.115 0.000 0.746 329 E HN 0.590 nan 8.360 nan 0.000 0.452 330 T N 2.235 116.729 114.554 -0.100 0.000 2.684 330 T HA -0.105 4.243 4.350 -0.004 0.000 0.267 330 T C 2.075 176.764 174.700 -0.018 0.000 1.036 330 T CA 0.876 62.951 62.100 -0.042 0.000 1.148 330 T CB -0.250 68.578 68.868 -0.066 0.000 0.863 330 T HN 0.103 nan 8.240 nan 0.000 0.436 331 L N 0.701 121.895 121.223 -0.049 0.000 2.131 331 L HA -0.109 4.229 4.340 -0.004 0.000 0.210 331 L C 2.466 179.320 176.870 -0.026 0.000 1.092 331 L CA 1.184 56.001 54.840 -0.038 0.000 0.759 331 L CB -0.584 41.490 42.059 0.025 0.000 0.903 331 L HN 0.236 nan 8.230 nan 0.000 0.435 332 D N -0.013 120.381 120.400 -0.010 0.000 2.149 332 D HA -0.250 4.388 4.640 -0.004 0.000 0.198 332 D C 2.249 178.559 176.300 0.017 0.000 0.990 332 D CA 1.213 55.212 54.000 -0.002 0.000 0.839 332 D CB 0.090 40.890 40.800 -0.001 0.000 0.948 332 D HN 0.159 nan 8.370 nan 0.000 0.460 333 M N -0.204 119.420 119.600 0.039 0.000 2.236 333 M HA -0.090 4.388 4.480 -0.004 0.000 0.266 333 M C 1.974 178.308 176.300 0.056 0.000 1.070 333 M CA 1.076 56.426 55.300 0.082 0.000 1.137 333 M CB 0.065 32.733 32.600 0.114 0.000 1.378 333 M HN -0.057 nan 8.290 nan 0.000 0.426 334 E N 0.800 121.035 120.200 0.059 0.000 2.085 334 E HA -0.255 4.093 4.350 -0.004 0.000 0.194 334 E C 1.485 178.005 176.600 -0.132 0.000 0.994 334 E CA 1.730 58.083 56.400 -0.078 0.000 0.801 334 E CB -0.084 29.434 29.700 -0.304 0.000 0.743 334 E HN 0.644 nan 8.360 nan 0.000 0.453 335 E N -0.098 120.049 120.200 -0.088 0.000 2.150 335 E HA -0.119 4.229 4.350 -0.004 0.000 0.193 335 E C 1.958 178.533 176.600 -0.042 0.000 0.985 335 E CA 0.885 57.243 56.400 -0.071 0.000 0.814 335 E CB -0.086 29.584 29.700 -0.050 0.000 0.752 335 E HN 0.300 nan 8.360 nan 0.000 0.466 336 A N 0.741 123.554 122.820 -0.012 0.000 1.930 336 A HA -0.117 4.201 4.320 -0.004 0.000 0.217 336 A C 2.439 180.015 177.584 -0.014 0.000 1.175 336 A CA 0.902 52.981 52.037 0.071 0.000 0.627 336 A CB -0.478 18.665 19.000 0.238 0.000 0.815 336 A HN 0.112 nan 8.150 nan 0.000 0.443 337 V N -0.105 119.581 119.914 -0.381 0.000 2.295 337 V HA -0.228 3.890 4.120 -0.004 0.000 0.246 337 V C 2.789 178.810 176.094 -0.122 0.000 1.049 337 V CA 2.358 64.315 62.300 -0.571 0.000 1.024 337 V CB -0.845 30.630 31.823 -0.580 0.000 0.648 337 V HN 0.557 nan 8.190 nan 0.000 0.447 338 S N -0.356 115.286 115.700 -0.096 0.000 2.370 338 S HA -0.277 4.191 4.470 -0.004 0.000 0.226 338 S C 1.926 176.536 174.600 0.017 0.000 1.033 338 S CA 2.185 60.364 58.200 -0.034 0.000 1.011 338 S CB -0.437 62.724 63.200 -0.066 0.000 0.852 338 S HN 0.535 nan 8.310 nan 0.000 0.457 339 M N 2.494 122.110 119.600 0.027 0.000 2.080 339 M HA -0.069 4.409 4.480 -0.004 0.000 0.260 339 M C 2.014 178.373 176.300 0.098 0.000 1.068 339 M CA 1.816 57.149 55.300 0.055 0.000 1.109 339 M CB -0.949 31.686 32.600 0.059 0.000 1.342 339 M HN 0.232 nan 8.290 nan 0.000 0.405 340 A N -0.069 122.851 122.820 0.167 0.000 1.883 340 A HA -0.136 4.182 4.320 -0.004 0.000 0.217 340 A C 2.230 179.912 177.584 0.164 0.000 1.186 340 A CA 1.961 54.127 52.037 0.215 0.000 0.624 340 A CB -1.237 18.008 19.000 0.408 0.000 0.822 340 A HN 0.603 nan 8.150 nan 0.000 0.444 341 L N 0.457 121.770 121.223 0.149 0.000 2.079 341 L HA -0.191 4.147 4.340 -0.004 0.000 0.210 341 L C 2.855 179.778 176.870 0.088 0.000 1.081 341 L CA 1.640 56.557 54.840 0.129 0.000 0.752 341 L CB -0.352 41.795 42.059 0.147 0.000 0.896 341 L HN 0.617 nan 8.230 nan 0.000 0.433 342 S N -1.551 114.192 115.700 0.072 0.000 2.561 342 S HA -0.030 4.438 4.470 -0.004 0.000 0.225 342 S C 1.642 176.273 174.600 0.052 0.000 0.977 342 S CA 0.492 58.722 58.200 0.051 0.000 0.926 342 S CB -0.037 63.184 63.200 0.035 0.000 0.769 342 S HN 0.419 nan 8.310 nan 0.000 0.533 343 M N 1.468 121.109 119.600 0.069 0.000 2.308 343 M HA 0.181 4.659 4.480 -0.004 0.000 0.269 343 M C 0.210 176.561 176.300 0.085 0.000 1.040 343 M CA 0.201 55.542 55.300 0.069 0.000 1.024 343 M CB 1.105 33.750 32.600 0.075 0.000 1.465 343 M HN 0.488 nan 8.290 nan 0.000 0.517 344 T N -3.350 111.258 114.554 0.090 0.000 2.907 344 T HA 0.428 4.776 4.350 -0.004 0.000 0.290 344 T C -1.081 173.654 174.700 0.059 0.000 1.066 344 T CA -0.899 61.256 62.100 0.091 0.000 1.012 344 T CB 2.376 71.311 68.868 0.112 0.000 1.184 344 T HN -0.148 nan 8.240 nan 0.000 0.522 345 D N 1.395 121.823 120.400 0.046 0.000 2.329 345 D HA 0.386 5.024 4.640 -0.004 0.000 0.232 345 D C -1.533 174.768 176.300 0.002 0.000 1.088 345 D CA -2.627 51.388 54.000 0.025 0.000 0.835 345 D CB 1.779 42.595 40.800 0.026 0.000 1.078 345 D HN 0.156 nan 8.370 nan 0.000 0.495 346 P HA -0.071 nan 4.420 nan 0.000 0.226 346 P C 0.664 177.935 177.300 -0.050 0.000 1.153 346 P CA 0.599 63.675 63.100 -0.042 0.000 0.777 346 P CB 0.554 32.228 31.700 -0.044 0.000 0.794 347 E N 0.329 120.510 120.200 -0.031 0.000 2.347 347 E HA -0.127 4.221 4.350 -0.004 0.000 0.196 347 E C 1.576 178.155 176.600 -0.036 0.000 1.008 347 E CA 0.839 57.217 56.400 -0.037 0.000 0.852 347 E CB -0.061 29.627 29.700 -0.020 0.000 0.783 347 E HN 0.650 nan 8.360 nan 0.000 0.505 348 E N -0.802 119.383 120.200 -0.026 0.000 2.603 348 E HA 0.095 4.443 4.350 -0.004 0.000 0.224 348 E C -0.106 176.475 176.600 -0.031 0.000 0.896 348 E CA -0.027 56.362 56.400 -0.018 0.000 1.224 348 E CB 0.473 30.174 29.700 0.002 0.000 1.206 348 E HN -0.204 nan 8.360 nan 0.000 0.576 349 T N 2.165 116.694 114.554 -0.043 0.000 2.770 349 T HA 0.461 4.808 4.350 -0.004 0.000 0.283 349 T C -0.216 174.444 174.700 -0.066 0.000 0.988 349 T CA -0.461 61.601 62.100 -0.064 0.000 0.957 349 T CB 1.307 70.149 68.868 -0.045 0.000 0.930 349 T HN 0.103 nan 8.240 nan 0.000 0.443 350 I N 4.119 124.656 120.570 -0.056 0.000 2.371 350 I HA 0.355 4.523 4.170 -0.004 0.000 0.290 350 I C -0.132 175.949 176.117 -0.060 0.000 1.028 350 I CA -0.356 60.906 61.300 -0.063 0.000 1.345 350 I CB 0.728 38.724 38.000 -0.007 0.000 1.407 350 I HN 0.458 nan 8.210 nan 0.000 0.501 351 I N 7.767 128.286 120.570 -0.085 0.000 2.355 351 I HA 0.380 4.548 4.170 -0.004 0.000 0.288 351 I C -0.664 175.459 176.117 0.010 0.000 0.999 351 I CA -0.477 60.844 61.300 0.035 0.000 1.163 351 I CB 1.710 39.794 38.000 0.140 0.000 1.316 351 I HN 0.423 nan 8.210 nan 0.000 0.454 352 L N 7.838 129.053 121.223 -0.013 0.000 2.365 352 L HA 0.727 5.065 4.340 -0.004 0.000 0.273 352 L C -1.302 175.483 176.870 -0.142 0.000 1.000 352 L CA -0.539 54.187 54.840 -0.189 0.000 0.819 352 L CB 1.904 43.635 42.059 -0.546 0.000 1.284 352 L HN 0.276 nan 8.230 nan 0.000 0.418 353 V N 3.719 123.554 119.914 -0.133 0.000 2.604 353 V HA 0.753 4.871 4.120 -0.004 0.000 0.305 353 V C -0.142 175.859 176.094 -0.155 0.000 1.043 353 V CA -0.310 61.845 62.300 -0.242 0.000 0.888 353 V CB 1.790 33.177 31.823 -0.727 0.000 0.995 353 V HN 0.888 nan 8.190 nan 0.000 0.429 354 T N 2.190 116.649 114.554 -0.158 0.000 2.671 354 T HA 0.811 5.159 4.350 -0.004 0.000 0.300 354 T C -1.315 173.335 174.700 -0.083 0.000 1.238 354 T CA 0.273 62.333 62.100 -0.067 0.000 1.020 354 T CB 1.909 70.684 68.868 -0.155 0.000 1.503 354 T HN 1.111 nan 8.240 nan 0.000 0.497 355 A N 0.698 123.468 122.820 -0.082 0.000 2.356 355 A HA 0.650 4.968 4.320 -0.004 0.000 0.323 355 A C 0.723 178.175 177.584 -0.220 0.000 1.119 355 A CA -0.180 51.773 52.037 -0.139 0.000 0.790 355 A CB 1.064 20.020 19.000 -0.073 0.000 1.273 355 A HN 0.893 nan 8.150 nan 0.000 0.452 356 D N -0.165 120.076 120.400 -0.265 0.000 2.194 356 D HA 0.080 4.718 4.640 -0.004 0.000 0.204 356 D C 0.446 176.759 176.300 0.023 0.000 0.964 356 D CA 1.899 55.856 54.000 -0.070 0.000 0.846 356 D CB -0.307 40.606 40.800 0.187 0.000 0.962 356 D HN 0.825 nan 8.370 nan 0.000 0.490 357 H N -4.072 114.988 119.070 -0.016 0.000 2.935 357 H HA 0.611 5.165 4.556 -0.004 0.000 0.297 357 H C -0.035 175.254 175.328 -0.065 0.000 1.423 357 H CA -0.900 55.127 56.048 -0.036 0.000 1.161 357 H CB 0.870 30.581 29.762 -0.084 0.000 1.841 357 H HN 0.040 nan 8.280 nan 0.000 0.506 358 G N -1.015 107.855 108.800 0.116 0.000 2.583 358 G HA2 0.442 4.400 3.960 -0.004 0.000 0.280 358 G HA3 0.442 4.400 3.960 -0.004 0.000 0.280 358 G C -0.954 173.998 174.900 0.087 0.000 1.376 358 G CA -0.479 44.672 45.100 0.084 0.000 1.043 358 G HN 0.694 nan 8.290 nan 0.000 0.538 359 H N -1.816 117.267 119.070 0.022 0.000 2.946 359 H HA 0.295 4.849 4.556 -0.003 0.000 0.365 359 H C 0.001 175.307 175.328 -0.036 0.000 1.197 359 H CA 0.165 56.191 56.048 -0.036 0.000 1.131 359 H CB 2.123 31.718 29.762 -0.279 0.000 1.849 359 H HN 0.550 nan 8.280 nan 0.000 0.555 360 T N 0.544 115.219 114.554 0.201 0.000 3.406 360 T HA 0.152 4.500 4.350 -0.004 0.000 0.244 360 T C 0.511 175.272 174.700 0.103 0.000 0.949 360 T CA -0.484 61.712 62.100 0.160 0.000 0.926 360 T CB -1.157 67.833 68.868 0.204 0.000 1.089 360 T HN 0.111 nan 8.240 nan 0.000 0.604 361 L N 3.105 124.274 121.223 -0.091 0.000 2.380 361 L HA 0.560 4.897 4.340 -0.004 0.000 0.273 361 L C 0.304 177.065 176.870 -0.181 0.000 1.138 361 L CA 0.395 55.014 54.840 -0.369 0.000 0.832 361 L CB 0.943 42.739 42.059 -0.438 0.000 1.124 361 L HN 0.538 nan 8.230 nan 0.000 0.454 362 T N 2.921 117.366 114.554 -0.183 0.000 2.916 362 T HA 0.661 5.009 4.350 -0.004 0.000 0.292 362 T C -0.352 174.298 174.700 -0.082 0.000 1.055 362 T CA -0.709 61.341 62.100 -0.083 0.000 1.009 362 T CB 1.110 69.963 68.868 -0.025 0.000 1.118 362 T HN 0.468 nan 8.240 nan 0.000 0.497 363 I N 3.267 123.807 120.570 -0.050 0.000 2.405 363 I HA 0.293 4.461 4.170 -0.004 0.000 0.280 363 I C 0.896 176.980 176.117 -0.055 0.000 1.027 363 I CA -0.789 60.483 61.300 -0.046 0.000 1.161 363 I CB 1.454 39.434 38.000 -0.034 0.000 1.300 363 I HN 0.938 nan 8.210 nan 0.000 0.463 364 T N 2.096 116.617 114.554 -0.054 0.000 2.849 364 T HA 0.610 4.957 4.350 -0.004 0.000 0.284 364 T C 0.499 175.073 174.700 -0.210 0.000 1.004 364 T CA -0.545 61.501 62.100 -0.089 0.000 1.021 364 T CB 1.786 70.668 68.868 0.024 0.000 1.013 364 T HN 0.527 nan 8.240 nan 0.000 0.527 365 G N -0.542 107.978 108.800 -0.467 0.000 2.511 365 G HA2 0.545 4.503 3.960 -0.004 0.000 0.316 365 G HA3 0.545 4.503 3.960 -0.004 0.000 0.316 365 G C -1.564 173.142 174.900 -0.323 0.000 1.210 365 G CA -0.893 43.732 45.100 -0.791 0.000 0.969 365 G HN 0.740 nan 8.290 nan 0.000 0.492 366 Y N 0.236 120.579 120.300 0.070 0.000 2.592 366 Y HA 0.528 5.076 4.550 -0.004 0.000 0.354 366 Y C 0.748 176.659 175.900 0.017 0.000 1.063 366 Y CA -0.748 57.377 58.100 0.042 0.000 1.205 366 Y CB 0.848 39.337 38.460 0.049 0.000 1.106 366 Y HN 0.733 nan 8.280 nan 0.000 0.649 367 A N 0.690 123.559 122.820 0.082 0.000 2.351 367 A HA 0.354 4.672 4.320 -0.004 0.000 0.257 367 A C 0.010 177.626 177.584 0.053 0.000 1.087 367 A CA -0.464 51.605 52.037 0.053 0.000 0.798 367 A CB 0.349 19.358 19.000 0.015 0.000 1.033 367 A HN 0.477 nan 8.150 nan 0.000 0.488 368 D N 1.122 121.536 120.400 0.024 0.000 2.357 368 D HA 0.158 4.796 4.640 -0.004 0.000 0.242 368 D C 0.568 176.851 176.300 -0.028 0.000 1.153 368 D CA 0.109 54.110 54.000 0.001 0.000 0.918 368 D CB 0.419 41.205 40.800 -0.024 0.000 1.181 368 D HN 0.336 nan 8.370 nan 0.000 0.435 369 R N 1.671 122.151 120.500 -0.034 0.000 2.758 369 R HA -0.066 4.272 4.340 -0.004 0.000 0.263 369 R C 0.474 176.660 176.300 -0.190 0.000 1.010 369 R CA 0.312 56.374 56.100 -0.064 0.000 1.114 369 R CB -0.076 30.201 30.300 -0.039 0.000 0.985 369 R HN 0.511 nan 8.270 nan 0.000 0.439 370 N N -1.146 117.361 118.700 -0.322 0.000 2.948 370 N HA -0.146 4.592 4.740 -0.004 0.000 0.239 370 N C -0.794 174.396 175.510 -0.533 0.000 0.954 370 N CA 1.463 53.981 53.050 -0.887 0.000 0.941 370 N CB -1.346 36.506 38.487 -1.059 0.000 1.101 370 N HN 0.529 nan 8.380 nan 0.000 0.579 371 T N 1.410 115.849 114.554 -0.191 0.000 2.869 371 T HA 0.086 4.434 4.350 -0.004 0.000 0.295 371 T C 0.192 174.913 174.700 0.035 0.000 0.987 371 T CA -0.399 61.663 62.100 -0.063 0.000 1.109 371 T CB 1.539 70.393 68.868 -0.024 0.000 0.932 371 T HN 0.050 nan 8.240 nan 0.000 0.518 372 D N 2.076 122.516 120.400 0.067 0.000 2.487 372 D HA -0.057 4.581 4.640 -0.004 0.000 0.243 372 D C 1.032 177.383 176.300 0.085 0.000 1.154 372 D CA -0.401 53.661 54.000 0.104 0.000 0.876 372 D CB 0.490 41.335 40.800 0.075 0.000 1.161 372 D HN 0.340 nan 8.370 nan 0.000 0.478 373 I N 4.243 124.878 120.570 0.108 0.000 2.700 373 I HA -0.182 3.986 4.170 -0.004 0.000 0.261 373 I C 1.677 177.840 176.117 0.076 0.000 1.219 373 I CA 1.042 62.394 61.300 0.087 0.000 1.463 373 I CB 0.055 38.115 38.000 0.100 0.000 1.092 373 I HN 0.534 nan 8.210 nan 0.000 0.452 374 L N -0.585 120.698 121.223 0.100 0.000 2.592 374 L HA 0.117 4.455 4.340 -0.004 0.000 0.227 374 L C 0.762 177.697 176.870 0.109 0.000 1.127 374 L CA -0.160 54.759 54.840 0.131 0.000 0.884 374 L CB -0.434 41.712 42.059 0.145 0.000 1.065 374 L HN 0.112 nan 8.230 nan 0.000 0.457 375 D N -0.486 119.925 120.400 0.019 0.000 2.433 375 D HA 0.143 4.781 4.640 -0.004 0.000 0.255 375 D C -0.011 176.205 176.300 -0.142 0.000 1.226 375 D CA -0.339 53.597 54.000 -0.107 0.000 1.015 375 D CB 0.772 41.559 40.800 -0.022 0.000 1.091 375 D HN -0.265 nan 8.370 nan 0.000 0.527 376 F N -0.037 119.905 119.950 -0.013 0.000 2.545 376 F HA 0.229 4.754 4.527 -0.003 0.000 0.348 376 F C 1.424 177.141 175.800 -0.137 0.000 1.163 376 F CA -0.132 57.818 58.000 -0.082 0.000 1.331 376 F CB 0.419 39.375 39.000 -0.073 0.000 1.138 376 F HN 0.353 nan 8.300 nan 0.000 0.602 377 A N 1.441 124.198 122.820 -0.106 0.000 1.973 377 A HA 0.608 4.926 4.320 -0.004 0.000 0.210 377 A C 1.071 178.552 177.584 -0.172 0.000 1.200 377 A CA 0.969 52.855 52.037 -0.252 0.000 0.707 377 A CB -0.431 18.236 19.000 -0.554 0.000 0.862 377 A HN 1.022 nan 8.150 nan 0.000 0.461 378 G N -1.551 107.137 108.800 -0.187 0.000 2.336 378 G HA2 0.409 4.367 3.960 -0.004 0.000 0.286 378 G HA3 0.409 4.367 3.960 -0.004 0.000 0.286 378 G C -1.621 173.452 174.900 0.288 0.000 1.269 378 G CA -0.512 44.659 45.100 0.118 0.000 0.873 378 G HN 0.235 nan 8.290 nan 0.000 0.494 379 I N 1.242 121.974 120.570 0.270 0.000 2.433 379 I HA 0.460 4.628 4.170 -0.004 0.000 0.292 379 I C 0.708 176.861 176.117 0.060 0.000 1.001 379 I CA -0.757 60.631 61.300 0.148 0.000 1.119 379 I CB 1.997 40.010 38.000 0.022 0.000 1.289 379 I HN 0.498 nan 8.210 nan 0.000 0.438 380 S N 3.042 118.705 115.700 -0.062 0.000 2.560 380 S HA -0.007 4.461 4.470 -0.004 0.000 0.284 380 S C 0.710 175.261 174.600 -0.082 0.000 1.327 380 S CA -0.343 57.754 58.200 -0.171 0.000 1.055 380 S CB 0.441 63.531 63.200 -0.182 0.000 0.868 380 S HN 0.709 nan 8.310 nan 0.000 0.506 381 D N 3.878 124.233 120.400 -0.076 0.000 2.328 381 D HA 0.066 4.704 4.640 -0.004 0.000 0.221 381 D C 1.201 177.477 176.300 -0.040 0.000 1.072 381 D CA 0.303 54.279 54.000 -0.041 0.000 0.850 381 D CB -0.111 40.675 40.800 -0.024 0.000 0.922 381 D HN 0.513 nan 8.370 nan 0.000 0.516 382 L N -0.024 121.168 121.223 -0.052 0.000 2.467 382 L HA 0.153 4.491 4.340 -0.004 0.000 0.213 382 L C 0.843 177.692 176.870 -0.036 0.000 1.053 382 L CA 0.863 55.680 54.840 -0.038 0.000 0.847 382 L CB 0.253 42.290 42.059 -0.037 0.000 1.075 382 L HN 0.027 nan 8.230 nan 0.000 0.479 383 D N -3.688 116.684 120.400 -0.047 0.000 2.527 383 D HA 0.004 4.642 4.640 -0.004 0.000 0.224 383 D C 0.295 176.566 176.300 -0.049 0.000 1.217 383 D CA -0.116 53.858 54.000 -0.043 0.000 0.819 383 D CB 0.229 41.003 40.800 -0.043 0.000 1.061 383 D HN -0.110 nan 8.370 nan 0.000 0.515 384 D N -0.037 120.333 120.400 -0.050 0.000 3.059 384 D HA -0.178 4.460 4.640 -0.004 0.000 0.220 384 D C -0.523 175.740 176.300 -0.062 0.000 1.169 384 D CA 0.637 54.607 54.000 -0.050 0.000 0.902 384 D CB -0.678 40.094 40.800 -0.046 0.000 1.116 384 D HN 0.444 nan 8.370 nan 0.000 0.417 385 R N 0.002 120.464 120.500 -0.064 0.000 2.589 385 R HA 0.536 4.874 4.340 -0.004 0.000 0.293 385 R C 0.578 176.853 176.300 -0.042 0.000 0.963 385 R CA -0.785 55.268 56.100 -0.079 0.000 0.905 385 R CB 1.370 31.617 30.300 -0.088 0.000 1.144 385 R HN -0.031 nan 8.270 nan 0.000 0.459 386 R N 1.448 121.893 120.500 -0.092 0.000 2.817 386 R HA -0.027 4.311 4.340 -0.004 0.000 0.264 386 R C -0.657 175.758 176.300 0.193 0.000 1.009 386 R CA 0.705 56.770 56.100 -0.059 0.000 1.133 386 R CB 0.185 30.221 30.300 -0.441 0.000 1.013 386 R HN 0.516 nan 8.270 nan 0.000 0.453 387 Y N -2.754 117.595 120.300 0.082 0.000 2.562 387 Y HA 0.419 4.966 4.550 -0.004 0.000 0.345 387 Y C -0.636 175.407 175.900 0.237 0.000 1.045 387 Y CA -1.690 56.497 58.100 0.145 0.000 1.028 387 Y CB 0.560 39.072 38.460 0.086 0.000 1.297 387 Y HN 0.635 nan 8.280 nan 0.000 0.463 388 T N -0.064 114.572 114.554 0.136 0.000 2.899 388 T HA 0.423 4.771 4.350 -0.004 0.000 0.284 388 T C 1.180 175.860 174.700 -0.033 0.000 1.004 388 T CA -0.619 61.510 62.100 0.047 0.000 1.043 388 T CB 1.225 70.151 68.868 0.097 0.000 1.013 388 T HN 0.777 nan 8.240 nan 0.000 0.518 389 I N 0.247 120.796 120.570 -0.035 0.000 2.127 389 I HA -0.073 4.095 4.170 -0.004 0.000 0.241 389 I C 0.981 177.110 176.117 0.019 0.000 1.075 389 I CA 1.317 62.593 61.300 -0.040 0.000 1.334 389 I CB -0.296 37.694 38.000 -0.017 0.000 1.040 389 I HN 0.444 nan 8.210 nan 0.000 0.405 390 L N 1.580 122.854 121.223 0.085 0.000 2.312 390 L HA 0.281 4.618 4.340 -0.004 0.000 0.281 390 L C -0.841 176.102 176.870 0.122 0.000 1.070 390 L CA -0.406 54.454 54.840 0.033 0.000 0.805 390 L CB 0.950 42.971 42.059 -0.063 0.000 1.174 390 L HN 0.295 nan 8.230 nan 0.000 0.434 391 D N 0.664 121.048 120.400 -0.027 0.000 2.713 391 D HA 0.382 5.020 4.640 -0.004 0.000 0.306 391 D C -1.426 174.796 176.300 -0.129 0.000 1.299 391 D CA -0.582 53.452 54.000 0.058 0.000 0.823 391 D CB 0.874 41.791 40.800 0.196 0.000 1.353 391 D HN 0.194 nan 8.370 nan 0.000 0.447 392 Y N -1.570 118.801 120.300 0.118 0.000 2.570 392 Y HA 0.582 5.130 4.550 -0.004 0.000 0.345 392 Y C 1.484 177.442 175.900 0.097 0.000 1.014 392 Y CA -0.578 57.575 58.100 0.088 0.000 1.063 392 Y CB 2.682 41.194 38.460 0.087 0.000 1.272 392 Y HN 0.585 nan 8.280 nan 0.000 0.477 393 G N -0.132 108.828 108.800 0.266 0.000 2.551 393 G HA2 0.073 4.031 3.960 -0.004 0.000 0.216 393 G HA3 0.073 4.031 3.960 -0.004 0.000 0.216 393 G C 0.159 175.156 174.900 0.162 0.000 1.137 393 G CA 0.676 45.883 45.100 0.178 0.000 0.798 393 G HN 0.380 nan 8.290 nan 0.000 0.536 394 S N -1.572 114.240 115.700 0.187 0.000 2.546 394 S HA 0.698 5.165 4.470 -0.004 0.000 0.274 394 S C -0.353 174.287 174.600 0.067 0.000 1.121 394 S CA 0.495 58.765 58.200 0.117 0.000 0.887 394 S CB 1.465 64.727 63.200 0.103 0.000 1.094 394 S HN 1.446 nan 8.310 nan 0.000 0.474 395 G N 3.224 112.051 108.800 0.044 0.000 2.361 395 G HA2 0.188 4.146 3.960 -0.004 0.000 0.331 395 G HA3 0.188 4.146 3.960 -0.004 0.000 0.331 395 G C -3.096 171.815 174.900 0.017 0.000 1.324 395 G CA -0.258 44.839 45.100 -0.005 0.000 0.984 395 G HN 0.466 nan 8.290 nan 0.000 0.586 396 P HA 0.123 nan 4.420 nan 0.000 0.245 396 P C 1.726 179.008 177.300 -0.030 0.000 1.212 396 P CA 1.284 64.365 63.100 -0.030 0.000 0.774 396 P CB 0.082 31.728 31.700 -0.089 0.000 0.999 397 G N -0.840 107.948 108.800 -0.019 0.000 2.509 397 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.218 397 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.218 397 G C 0.242 175.207 174.900 0.109 0.000 1.124 397 G CA -0.035 45.060 45.100 -0.009 0.000 0.776 397 G HN 0.276 nan 8.290 nan 0.000 0.547 398 Y N 1.221 121.552 120.300 0.050 0.000 2.544 398 Y HA 0.342 4.890 4.550 -0.004 0.000 0.330 398 Y C -0.073 175.915 175.900 0.147 0.000 1.136 398 Y CA -0.362 57.800 58.100 0.103 0.000 1.417 398 Y CB 0.089 38.598 38.460 0.082 0.000 1.229 398 Y HN 0.242 nan 8.280 nan 0.000 0.532 399 H N 7.195 126.083 119.070 -0.304 0.000 3.224 399 H HA 0.374 4.928 4.556 -0.004 0.000 0.331 399 H C -1.486 173.734 175.328 -0.180 0.000 1.002 399 H CA -0.882 55.077 56.048 -0.147 0.000 1.473 399 H CB 0.706 30.391 29.762 -0.129 0.000 1.830 399 H HN 0.710 nan 8.280 nan 0.000 0.485 400 I N 5.359 125.979 120.570 0.083 0.000 2.325 400 I HA 0.061 4.229 4.170 -0.004 0.000 0.291 400 I C 1.196 177.331 176.117 0.030 0.000 1.019 400 I CA -0.403 60.895 61.300 -0.003 0.000 1.302 400 I CB 1.512 39.569 38.000 0.095 0.000 1.401 400 I HN 0.624 nan 8.210 nan 0.000 0.485 401 T N 1.318 115.815 114.554 -0.095 0.000 2.680 401 T HA 0.068 4.416 4.350 -0.004 0.000 0.314 401 T C 1.031 175.764 174.700 0.055 0.000 1.045 401 T CA -0.319 61.763 62.100 -0.030 0.000 1.025 401 T CB 0.707 69.556 68.868 -0.031 0.000 1.000 401 T HN 0.634 nan 8.240 nan 0.000 0.535 402 E N 0.520 120.766 120.200 0.076 0.000 2.160 402 E HA -0.149 4.199 4.350 -0.004 0.000 0.195 402 E C 1.341 177.967 176.600 0.043 0.000 0.991 402 E CA 1.483 57.923 56.400 0.067 0.000 0.810 402 E CB -0.163 29.576 29.700 0.065 0.000 0.742 402 E HN 0.700 nan 8.360 nan 0.000 0.466 403 D N -0.632 119.785 120.400 0.028 0.000 2.363 403 D HA 0.053 4.691 4.640 -0.004 0.000 0.226 403 D C 1.013 177.323 176.300 0.016 0.000 1.020 403 D CA 0.814 54.825 54.000 0.018 0.000 0.892 403 D CB 0.185 40.989 40.800 0.005 0.000 0.900 403 D HN 0.266 nan 8.370 nan 0.000 0.531 404 G N 0.432 109.245 108.800 0.021 0.000 2.171 404 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.238 404 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.238 404 G C 0.055 174.959 174.900 0.007 0.000 1.039 404 G CA -0.175 44.939 45.100 0.024 0.000 0.759 404 G HN 0.187 nan 8.290 nan 0.000 0.501 405 K N -0.674 119.717 120.400 -0.014 0.000 2.352 405 K HA 0.558 4.876 4.320 -0.004 0.000 0.240 405 K C 0.334 176.895 176.600 -0.065 0.000 1.017 405 K CA -1.211 55.055 56.287 -0.035 0.000 0.851 405 K CB 1.423 33.896 32.500 -0.044 0.000 1.261 405 K HN 0.276 nan 8.250 nan 0.000 0.451 406 R N 1.304 121.759 120.500 -0.076 0.000 2.347 406 R HA 0.041 4.379 4.340 -0.004 0.000 0.304 406 R C -0.606 175.634 176.300 -0.101 0.000 1.072 406 R CA -0.228 55.810 56.100 -0.103 0.000 0.980 406 R CB 0.052 30.303 30.300 -0.081 0.000 0.986 406 R HN 0.542 nan 8.270 nan 0.000 0.448 407 Y N 3.038 123.182 120.300 -0.260 0.000 2.811 407 Y HA -0.132 4.415 4.550 -0.004 0.000 0.334 407 Y C -0.165 175.683 175.900 -0.087 0.000 1.247 407 Y CA 0.765 58.711 58.100 -0.257 0.000 1.526 407 Y CB 0.476 38.699 38.460 -0.395 0.000 1.284 407 Y HN 0.614 nan 8.280 nan 0.000 0.586 408 E N 8.582 128.300 120.200 -0.804 0.000 2.109 408 E HA 0.349 4.697 4.350 -0.004 0.000 0.278 408 E C -2.621 173.560 176.600 -0.698 0.000 0.954 408 E CA -2.650 53.440 56.400 -0.517 0.000 0.779 408 E CB 0.816 30.303 29.700 -0.356 0.000 1.093 408 E HN 0.378 nan 8.360 nan 0.000 0.401 409 P HA 0.043 nan 4.420 nan 0.000 0.271 409 P C -0.581 176.760 177.300 0.067 0.000 1.216 409 P CA -0.225 62.889 63.100 0.024 0.000 0.776 409 P CB 1.011 32.845 31.700 0.223 0.000 0.881 410 T N -1.819 112.715 114.554 -0.034 0.000 2.948 410 T HA 0.277 4.625 4.350 -0.004 0.000 0.285 410 T C 1.137 175.888 174.700 0.085 0.000 1.019 410 T CA -0.442 61.700 62.100 0.070 0.000 1.013 410 T CB 1.299 70.149 68.868 -0.030 0.000 1.117 410 T HN 0.197 nan 8.240 nan 0.000 0.533 411 E N 0.204 120.498 120.200 0.158 0.000 2.118 411 E HA -0.174 4.174 4.350 -0.004 0.000 0.195 411 E C 1.902 178.476 176.600 -0.044 0.000 0.992 411 E CA 1.704 58.151 56.400 0.079 0.000 0.804 411 E CB -0.240 29.526 29.700 0.110 0.000 0.741 411 E HN 0.831 nan 8.360 nan 0.000 0.458 412 E N -0.332 119.838 120.200 -0.050 0.000 2.072 412 E HA -0.182 4.166 4.350 -0.004 0.000 0.191 412 E C 1.418 177.934 176.600 -0.140 0.000 0.985 412 E CA 1.174 57.537 56.400 -0.062 0.000 0.801 412 E CB -0.027 29.654 29.700 -0.033 0.000 0.750 412 E HN 0.271 nan 8.360 nan 0.000 0.452 413 D N 0.801 121.025 120.400 -0.294 0.000 2.116 413 D HA -0.206 4.432 4.640 -0.004 0.000 0.193 413 D C 2.100 178.079 176.300 -0.536 0.000 0.998 413 D CA 0.993 54.562 54.000 -0.718 0.000 0.836 413 D CB -0.294 39.644 40.800 -1.436 0.000 0.951 413 D HN 0.274 nan 8.370 nan 0.000 0.449 414 L N 0.195 121.192 121.223 -0.377 0.000 2.131 414 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 414 L C 2.226 179.125 176.870 0.048 0.000 1.092 414 L CA 1.112 55.870 54.840 -0.136 0.000 0.759 414 L CB -0.311 41.584 42.059 -0.273 0.000 0.903 414 L HN -0.005 nan 8.230 nan 0.000 0.435 415 K N -0.650 119.750 120.400 -0.001 0.000 2.305 415 K HA -0.048 4.270 4.320 -0.004 0.000 0.199 415 K C 0.508 177.154 176.600 0.078 0.000 1.047 415 K CA -0.014 56.298 56.287 0.042 0.000 0.976 415 K CB 0.038 32.547 32.500 0.015 0.000 0.765 415 K HN 0.079 nan 8.250 nan 0.000 0.474 416 D N 1.600 122.052 120.400 0.087 0.000 2.358 416 D HA -0.038 4.600 4.640 -0.004 0.000 0.258 416 D C 1.090 177.500 176.300 0.183 0.000 1.223 416 D CA -0.173 53.902 54.000 0.124 0.000 0.886 416 D CB 0.651 41.529 40.800 0.129 0.000 1.120 416 D HN 0.183 nan 8.370 nan 0.000 0.482 417 I N 0.985 121.633 120.570 0.130 0.000 2.850 417 I HA -0.118 4.050 4.170 -0.004 0.000 0.266 417 I C 0.580 176.769 176.117 0.120 0.000 1.257 417 I CA 0.886 62.256 61.300 0.116 0.000 1.465 417 I CB -0.279 37.767 38.000 0.076 0.000 1.091 417 I HN 0.211 nan 8.210 nan 0.000 0.467 418 N N 0.010 118.795 118.700 0.141 0.000 2.230 418 N HA 0.140 4.878 4.740 -0.004 0.000 0.202 418 N C -0.003 175.614 175.510 0.177 0.000 1.119 418 N CA -0.401 52.723 53.050 0.124 0.000 0.851 418 N CB 0.315 38.857 38.487 0.093 0.000 0.990 418 N HN 0.213 nan 8.380 nan 0.000 0.497 419 F N 2.954 122.971 119.950 0.112 0.000 2.495 419 F HA 0.169 4.694 4.527 -0.003 0.000 0.365 419 F C 0.312 176.244 175.800 0.220 0.000 1.090 419 F CA -0.739 57.346 58.000 0.142 0.000 1.235 419 F CB 0.440 39.532 39.000 0.154 0.000 1.119 419 F HN -0.178 nan 8.300 nan 0.000 0.562 420 R N 6.210 126.318 120.500 -0.654 0.000 2.198 420 R HA 0.192 4.530 4.340 -0.004 0.000 0.339 420 R C -1.187 174.735 176.300 -0.630 0.000 1.020 420 R CA -0.708 55.122 56.100 -0.449 0.000 0.864 420 R CB 0.395 30.521 30.300 -0.290 0.000 1.105 420 R HN 0.510 nan 8.270 nan 0.000 0.463 421 Y N 1.324 121.419 120.300 -0.341 0.000 2.457 421 Y HA 0.084 4.632 4.550 -0.003 0.000 0.341 421 Y C 1.155 177.100 175.900 0.076 0.000 1.240 421 Y CA -0.499 57.566 58.100 -0.058 0.000 1.437 421 Y CB 0.466 39.032 38.460 0.178 0.000 1.328 421 Y HN 0.624 nan 8.280 nan 0.000 0.588 422 A N 2.165 125.141 122.820 0.261 0.000 2.498 422 A HA 0.431 4.749 4.320 -0.004 0.000 0.239 422 A C 0.235 178.005 177.584 0.310 0.000 1.068 422 A CA 0.173 52.352 52.037 0.236 0.000 0.766 422 A CB -0.365 18.762 19.000 0.211 0.000 1.003 422 A HN 0.744 nan 8.150 nan 0.000 0.497 423 S N 0.676 116.550 115.700 0.290 0.000 2.648 423 S HA 0.702 5.170 4.470 -0.004 0.000 0.305 423 S C 0.607 175.417 174.600 0.350 0.000 1.094 423 S CA -0.136 58.248 58.200 0.306 0.000 0.983 423 S CB 1.816 65.154 63.200 0.230 0.000 1.101 423 S HN 1.607 nan 8.310 nan 0.000 0.514 424 A N 0.485 123.464 122.820 0.264 0.000 2.081 424 A HA 0.677 4.995 4.320 -0.004 0.000 0.214 424 A C 1.045 178.689 177.584 0.101 0.000 1.158 424 A CA 0.561 52.737 52.037 0.231 0.000 0.724 424 A CB -0.496 18.597 19.000 0.155 0.000 0.826 424 A HN 1.617 nan 8.150 nan 0.000 0.463 425 A N 1.008 123.851 122.820 0.039 0.000 2.457 425 A HA 0.622 4.940 4.320 -0.004 0.000 0.283 425 A C -3.123 174.408 177.584 -0.090 0.000 1.166 425 A CA -1.541 50.443 52.037 -0.088 0.000 0.740 425 A CB 0.805 19.789 19.000 -0.027 0.000 1.181 425 A HN 0.094 nan 8.150 nan 0.000 0.446 426 P HA 0.280 nan 4.420 nan 0.000 0.267 426 P C -0.744 176.534 177.300 -0.037 0.000 1.205 426 P CA 0.240 63.281 63.100 -0.099 0.000 0.765 426 P CB 0.853 32.445 31.700 -0.181 0.000 0.828 427 K N 1.590 121.999 120.400 0.016 0.000 2.542 427 K HA 0.116 4.434 4.320 -0.004 0.000 0.259 427 K C 0.888 177.544 176.600 0.093 0.000 0.932 427 K CA -0.622 55.692 56.287 0.045 0.000 0.820 427 K CB 1.342 33.867 32.500 0.043 0.000 1.345 427 K HN 0.419 nan 8.250 nan 0.000 0.432 428 H N 0.772 119.836 119.070 -0.010 0.000 2.352 428 H HA -0.010 4.544 4.556 -0.003 0.000 0.299 428 H C 0.039 175.363 175.328 -0.006 0.000 1.097 428 H CA 1.534 57.574 56.048 -0.014 0.000 1.311 428 H CB 0.415 30.165 29.762 -0.020 0.000 1.377 428 H HN 0.234 nan 8.280 nan 0.000 0.504 429 S N -0.238 115.591 115.700 0.215 0.000 2.519 429 S HA 0.583 5.051 4.470 -0.004 0.000 0.309 429 S C -0.651 174.063 174.600 0.189 0.000 1.100 429 S CA -0.460 57.841 58.200 0.168 0.000 1.059 429 S CB 1.048 64.251 63.200 0.004 0.000 1.008 429 S HN 0.613 nan 8.310 nan 0.000 0.478 430 A N 3.856 126.822 122.820 0.245 0.000 2.561 430 A HA 0.419 4.737 4.320 -0.004 0.000 0.234 430 A C 0.995 178.772 177.584 0.321 0.000 1.055 430 A CA 0.455 52.628 52.037 0.226 0.000 0.756 430 A CB -0.489 18.602 19.000 0.151 0.000 0.986 430 A HN 1.103 nan 8.150 nan 0.000 0.505 431 T N 1.248 115.898 114.554 0.159 0.000 2.828 431 T HA 0.354 4.702 4.350 -0.004 0.000 0.290 431 T C 0.328 175.044 174.700 0.028 0.000 1.019 431 T CA -0.051 62.093 62.100 0.073 0.000 1.031 431 T CB 0.061 68.934 68.868 0.009 0.000 1.001 431 T HN 0.663 nan 8.240 nan 0.000 0.531 432 H N 0.085 119.036 119.070 -0.198 0.000 2.801 432 H HA 0.200 4.754 4.556 -0.004 0.000 0.377 432 H C 0.231 175.441 175.328 -0.198 0.000 1.304 432 H CA -0.407 55.375 56.048 -0.443 0.000 1.451 432 H CB 0.527 29.975 29.762 -0.524 0.000 1.474 432 H HN 0.676 nan 8.280 nan 0.000 0.620 433 D N -0.305 120.095 120.400 -0.001 0.000 2.256 433 D HA 0.102 4.740 4.640 -0.004 0.000 0.246 433 D C 0.635 176.980 176.300 0.074 0.000 1.042 433 D CA -0.572 53.454 54.000 0.045 0.000 0.841 433 D CB 1.777 42.608 40.800 0.052 0.000 1.223 433 D HN 0.763 nan 8.370 nan 0.000 0.470 434 G N 2.212 111.054 108.800 0.071 0.000 2.813 434 G HA2 -0.038 3.920 3.960 -0.004 0.000 0.209 434 G HA3 -0.038 3.920 3.960 -0.004 0.000 0.209 434 G C 0.724 175.678 174.900 0.090 0.000 1.150 434 G CA 0.220 45.372 45.100 0.087 0.000 0.785 434 G HN 0.463 nan 8.290 nan 0.000 0.535 435 T N 2.356 116.954 114.554 0.073 0.000 2.940 435 T HA 0.151 4.499 4.350 -0.004 0.000 0.309 435 T C -0.029 174.714 174.700 0.071 0.000 1.056 435 T CA -0.255 61.883 62.100 0.064 0.000 1.137 435 T CB 0.779 69.679 68.868 0.053 0.000 0.976 435 T HN 0.138 nan 8.240 nan 0.000 0.547 436 D N 1.696 122.134 120.400 0.064 0.000 2.563 436 D HA 0.158 4.796 4.640 -0.004 0.000 0.229 436 D C 0.544 176.866 176.300 0.036 0.000 1.159 436 D CA 0.095 54.128 54.000 0.055 0.000 0.869 436 D CB 0.281 41.102 40.800 0.035 0.000 1.203 436 D HN 0.367 nan 8.370 nan 0.000 0.478 437 V N -1.130 118.798 119.914 0.023 0.000 3.096 437 V HA 0.882 5.000 4.120 -0.004 0.000 0.319 437 V C 0.596 176.628 176.094 -0.104 0.000 1.103 437 V CA -0.851 61.447 62.300 -0.003 0.000 1.016 437 V CB 1.638 33.468 31.823 0.011 0.000 1.090 437 V HN 0.470 nan 8.190 nan 0.000 0.449 438 G N 0.653 109.327 108.800 -0.209 0.000 2.476 438 G HA2 0.667 4.625 3.960 -0.004 0.000 0.286 438 G HA3 0.667 4.625 3.960 -0.004 0.000 0.286 438 G C -0.881 173.544 174.900 -0.791 0.000 1.177 438 G CA -0.674 43.994 45.100 -0.720 0.000 0.870 438 G HN 0.828 nan 8.290 nan 0.000 0.528 439 I N 0.147 120.185 120.570 -0.886 0.000 2.582 439 I HA 0.441 4.608 4.170 -0.004 0.000 0.292 439 I C -0.981 174.869 176.117 -0.446 0.000 1.066 439 I CA -0.682 60.346 61.300 -0.454 0.000 1.053 439 I CB 2.352 40.220 38.000 -0.220 0.000 1.241 439 I HN 0.429 nan 8.210 nan 0.000 0.421 440 W N 5.476 126.713 121.300 -0.105 0.000 2.957 440 W HA 0.697 5.355 4.660 -0.003 0.000 0.336 440 W C -1.446 175.163 176.519 0.150 0.000 1.087 440 W CA -0.873 56.528 57.345 0.093 0.000 1.235 440 W CB 2.093 31.635 29.460 0.137 0.000 1.399 440 W HN 0.061 nan 8.180 nan 0.000 0.480 441 V N 2.093 122.267 119.914 0.433 0.000 2.841 441 V HA 0.449 4.567 4.120 -0.004 0.000 0.310 441 V C -0.442 175.558 176.094 -0.157 0.000 1.090 441 V CA -0.931 61.413 62.300 0.073 0.000 0.930 441 V CB 2.135 33.867 31.823 -0.152 0.000 1.014 441 V HN 0.616 nan 8.190 nan 0.000 0.425 442 N N 1.351 119.698 118.700 -0.589 0.000 2.229 442 N HA 0.722 5.459 4.740 -0.004 0.000 0.298 442 N C -0.155 175.134 175.510 -0.368 0.000 1.114 442 N CA 0.640 53.268 53.050 -0.703 0.000 0.776 442 N CB 2.648 40.208 38.487 -1.546 0.000 1.501 442 N HN 1.251 nan 8.380 nan 0.000 0.474 443 G N 2.003 110.651 108.800 -0.253 0.000 2.466 443 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.316 443 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.316 443 G C -3.096 171.698 174.900 -0.176 0.000 1.270 443 G CA -1.065 43.929 45.100 -0.177 0.000 0.982 443 G HN 0.435 nan 8.290 nan 0.000 0.506 444 P HA 0.401 nan 4.420 nan 0.000 0.261 444 P C 0.377 177.612 177.300 -0.109 0.000 1.183 444 P CA 0.792 63.796 63.100 -0.161 0.000 0.761 444 P CB -0.227 31.443 31.700 -0.051 0.000 0.785 445 F N 0.802 120.511 119.950 -0.401 0.000 3.084 445 F HA -0.301 4.224 4.527 -0.003 0.000 0.286 445 F C 1.691 177.171 175.800 -0.534 0.000 0.855 445 F CA 0.810 58.440 58.000 -0.616 0.000 1.091 445 F CB -2.181 36.637 39.000 -0.304 0.000 1.177 445 F HN 0.402 nan 8.300 nan 0.000 0.542 446 A N -0.259 122.325 122.820 -0.393 0.000 2.019 446 A HA -0.199 4.119 4.320 -0.004 0.000 0.219 446 A C 1.724 179.004 177.584 -0.507 0.000 1.164 446 A CA 1.893 53.752 52.037 -0.297 0.000 0.644 446 A CB -0.881 17.921 19.000 -0.330 0.000 0.805 446 A HN 0.757 nan 8.150 nan 0.000 0.449 447 H N -0.916 117.761 119.070 -0.655 0.000 2.563 447 H HA 0.239 4.792 4.556 -0.004 0.000 0.272 447 H C 1.017 176.318 175.328 -0.045 0.000 1.005 447 H CA 0.515 56.263 56.048 -0.501 0.000 1.171 447 H CB -0.911 28.708 29.762 -0.238 0.000 1.351 447 H HN 0.406 nan 8.280 nan 0.000 0.602 448 L N -0.691 120.548 121.223 0.025 0.000 2.610 448 L HA 0.100 4.438 4.340 -0.004 0.000 0.232 448 L C -0.175 176.490 176.870 -0.340 0.000 1.149 448 L CA 0.234 55.012 54.840 -0.103 0.000 0.872 448 L CB -0.108 41.733 42.059 -0.363 0.000 0.992 448 L HN 0.193 nan 8.230 nan 0.000 0.447 449 F N -0.719 119.315 119.950 0.141 0.000 2.451 449 F HA 0.194 4.720 4.527 -0.002 0.000 0.367 449 F C 1.082 177.087 175.800 0.341 0.000 1.100 449 F CA -0.457 57.658 58.000 0.190 0.000 1.171 449 F CB 0.826 39.896 39.000 0.117 0.000 1.405 449 F HN -0.145 nan 8.300 nan 0.000 0.482 450 T N -2.760 112.086 114.554 0.486 0.000 2.987 450 T HA 0.398 4.745 4.350 -0.004 0.000 0.248 450 T C 1.150 175.962 174.700 0.187 0.000 0.997 450 T CA 0.492 62.802 62.100 0.349 0.000 1.013 450 T CB 0.261 69.300 68.868 0.285 0.000 1.077 450 T HN 0.444 nan 8.240 nan 0.000 0.483 451 G N 1.166 110.019 108.800 0.089 0.000 3.410 451 G HA2 0.601 4.559 3.960 -0.004 0.000 0.189 451 G HA3 0.601 4.559 3.960 -0.004 0.000 0.189 451 G C -1.169 173.517 174.900 -0.358 0.000 1.404 451 G CA -0.336 44.647 45.100 -0.194 0.000 0.898 451 G HN 0.315 nan 8.290 nan 0.000 0.650 452 V N 0.389 119.919 119.914 -0.639 0.000 2.531 452 V HA 0.638 4.756 4.120 -0.004 0.000 0.301 452 V C -1.515 174.154 176.094 -0.708 0.000 1.034 452 V CA -0.516 61.521 62.300 -0.438 0.000 0.865 452 V CB 1.110 32.796 31.823 -0.228 0.000 0.995 452 V HN 0.516 nan 8.190 nan 0.000 0.424 453 Y N 0.933 121.182 120.300 -0.085 0.000 2.581 453 Y HA 0.507 5.055 4.550 -0.004 0.000 0.345 453 Y C 0.332 176.228 175.900 -0.007 0.000 1.036 453 Y CA -1.199 56.818 58.100 -0.139 0.000 1.042 453 Y CB 1.257 39.536 38.460 -0.302 0.000 1.289 453 Y HN 0.459 nan 8.280 nan 0.000 0.471 454 E N 1.362 121.647 120.200 0.142 0.000 2.392 454 E HA -0.061 4.287 4.350 -0.004 0.000 0.264 454 E C 0.763 177.480 176.600 0.194 0.000 1.024 454 E CA 0.104 56.578 56.400 0.122 0.000 0.903 454 E CB 1.022 30.775 29.700 0.087 0.000 0.963 454 E HN 0.890 nan 8.360 nan 0.000 0.432 455 E N 2.967 123.250 120.200 0.138 0.000 2.160 455 E HA -0.240 4.108 4.350 -0.004 0.000 0.195 455 E C 1.283 178.050 176.600 0.280 0.000 0.991 455 E CA 1.351 57.878 56.400 0.211 0.000 0.810 455 E CB 0.116 29.918 29.700 0.170 0.000 0.742 455 E HN 0.473 nan 8.360 nan 0.000 0.466 456 N N 0.053 118.885 118.700 0.220 0.000 2.515 456 N HA -0.202 4.536 4.740 -0.004 0.000 0.185 456 N C 1.645 177.376 175.510 0.369 0.000 1.109 456 N CA 0.593 53.798 53.050 0.259 0.000 0.903 456 N CB -0.501 38.094 38.487 0.179 0.000 0.969 456 N HN 0.354 nan 8.380 nan 0.000 0.450 457 Y N 1.672 122.094 120.300 0.203 0.000 2.274 457 Y HA -0.032 4.516 4.550 -0.004 0.000 0.290 457 Y C 2.110 178.152 175.900 0.238 0.000 1.145 457 Y CA 0.982 59.180 58.100 0.163 0.000 1.203 457 Y CB -0.228 38.275 38.460 0.072 0.000 0.984 457 Y HN -0.073 nan 8.280 nan 0.000 0.533 458 I N 1.365 122.144 120.570 0.348 0.000 2.087 458 I HA -0.302 3.865 4.170 -0.004 0.000 0.240 458 I C -0.450 175.813 176.117 0.243 0.000 1.054 458 I CA 1.920 63.437 61.300 0.363 0.000 1.311 458 I CB -1.551 36.714 38.000 0.441 0.000 1.024 458 I HN 0.220 nan 8.210 nan 0.000 0.402 459 P HA -0.138 nan 4.420 nan 0.000 0.225 459 P C 1.352 178.656 177.300 0.008 0.000 1.156 459 P CA 1.619 64.821 63.100 0.171 0.000 0.787 459 P CB -0.286 31.497 31.700 0.139 0.000 0.802 460 H N 0.377 119.416 119.070 -0.052 0.000 2.326 460 H HA 0.013 4.566 4.556 -0.004 0.000 0.301 460 H C 2.083 177.279 175.328 -0.219 0.000 1.081 460 H CA 1.703 57.670 56.048 -0.134 0.000 1.334 460 H CB -0.561 29.102 29.762 -0.164 0.000 1.385 460 H HN 0.101 nan 8.280 nan 0.000 0.504 461 A N 1.302 123.919 122.820 -0.338 0.000 1.902 461 A HA -0.122 4.196 4.320 -0.004 0.000 0.217 461 A C 2.684 180.231 177.584 -0.062 0.000 1.181 461 A CA 1.071 52.864 52.037 -0.406 0.000 0.623 461 A CB -0.893 17.518 19.000 -0.981 0.000 0.818 461 A HN 0.250 nan 8.150 nan 0.000 0.443 462 L N -0.849 120.432 121.223 0.097 0.000 2.083 462 L HA -0.192 4.146 4.340 -0.004 0.000 0.209 462 L C 3.089 180.046 176.870 0.145 0.000 1.083 462 L CA 0.996 55.950 54.840 0.191 0.000 0.752 462 L CB -0.566 41.658 42.059 0.276 0.000 0.899 462 L HN 0.444 nan 8.230 nan 0.000 0.433 463 A N -0.551 122.322 122.820 0.087 0.000 1.902 463 A HA -0.293 4.025 4.320 -0.004 0.000 0.217 463 A C 2.205 179.764 177.584 -0.042 0.000 1.181 463 A CA 1.619 53.665 52.037 0.015 0.000 0.623 463 A CB -0.899 18.050 19.000 -0.084 0.000 0.818 463 A HN 0.495 nan 8.150 nan 0.000 0.443 464 Y N 0.574 120.784 120.300 -0.150 0.000 2.181 464 Y HA -0.097 4.449 4.550 -0.006 0.000 0.288 464 Y C 2.510 178.265 175.900 -0.241 0.000 1.146 464 Y CA 1.439 59.419 58.100 -0.200 0.000 1.164 464 Y CB -0.376 37.928 38.460 -0.259 0.000 0.982 464 Y HN 0.288 nan 8.280 nan 0.000 0.515 465 A N -0.164 122.605 122.820 -0.086 0.000 2.016 465 A HA 0.184 4.501 4.320 -0.004 0.000 0.217 465 A C 2.169 179.723 177.584 -0.050 0.000 1.162 465 A CA 1.069 53.011 52.037 -0.158 0.000 0.662 465 A CB -1.042 17.967 19.000 0.016 0.000 0.812 465 A HN 0.540 nan 8.150 nan 0.000 0.450 466 A N -2.029 120.776 122.820 -0.024 0.000 2.218 466 A HA 0.330 4.648 4.320 -0.004 0.000 0.209 466 A C 1.032 178.525 177.584 -0.153 0.000 1.168 466 A CA 0.662 52.671 52.037 -0.046 0.000 0.804 466 A CB -1.072 17.931 19.000 0.005 0.000 0.834 466 A HN 1.022 nan 8.150 nan 0.000 0.482 467 c N -0.643 117.854 118.600 -0.171 0.000 4.234 467 c HA -0.006 4.562 4.570 -0.004 0.000 0.308 467 c C 0.500 174.459 174.090 -0.217 0.000 1.286 467 c CA 0.048 56.260 56.329 -0.195 0.000 2.102 467 c CB -3.497 38.931 42.510 -0.137 0.000 1.311 467 c HN 1.229 nan 8.230 nan 0.000 0.689 468 V N -1.949 117.829 119.914 -0.226 0.000 3.130 468 V HA 1.069 5.186 4.120 -0.004 0.000 0.310 468 V C 0.566 176.510 176.094 -0.250 0.000 1.158 468 V CA 0.632 62.808 62.300 -0.207 0.000 1.029 468 V CB 1.532 33.206 31.823 -0.248 0.000 1.057 468 V HN 2.496 nan 8.190 nan 0.000 0.436 469 G N 1.752 110.369 108.800 -0.304 0.000 2.760 469 G HA2 0.062 4.020 3.960 -0.004 0.000 0.246 469 G HA3 0.062 4.020 3.960 -0.004 0.000 0.246 469 G C 0.220 174.711 174.900 -0.682 0.000 1.359 469 G CA 0.343 44.883 45.100 -0.933 0.000 0.861 469 G HN 2.524 nan 8.290 nan 0.000 0.541 470 T N -1.822 112.237 114.554 -0.825 0.000 3.268 470 T HA 0.679 5.027 4.350 -0.004 0.000 0.258 470 T C 0.873 175.417 174.700 -0.261 0.000 0.966 470 T CA 0.935 62.787 62.100 -0.415 0.000 0.952 470 T CB 0.357 69.025 68.868 -0.333 0.000 1.132 470 T HN 2.016 nan 8.240 nan 0.000 0.536 471 G N 0.526 109.188 108.800 -0.230 0.000 3.211 471 G HA2 0.599 4.557 3.960 -0.004 0.000 0.262 471 G HA3 0.599 4.557 3.960 -0.004 0.000 0.262 471 G C -0.912 173.951 174.900 -0.061 0.000 1.352 471 G CA -1.457 43.585 45.100 -0.097 0.000 1.004 471 G HN 0.506 nan 8.290 nan 0.000 0.559 472 R N -0.579 119.933 120.500 0.020 0.000 2.538 472 R HA 0.374 4.712 4.340 -0.004 0.000 0.282 472 R C -0.660 175.700 176.300 0.100 0.000 1.009 472 R CA 0.700 56.854 56.100 0.090 0.000 1.063 472 R CB 0.009 30.411 30.300 0.169 0.000 0.945 472 R HN 0.357 nan 8.270 nan 0.000 0.414 473 T N 4.431 118.928 114.554 -0.097 0.000 2.900 473 T HA 0.158 4.506 4.350 -0.004 0.000 0.295 473 T C 0.184 174.435 174.700 -0.748 0.000 1.044 473 T CA -0.629 61.201 62.100 -0.450 0.000 0.995 473 T CB 1.008 69.706 68.868 -0.282 0.000 1.072 473 T HN 0.559 nan 8.240 nan 0.000 0.473 474 F N 1.757 120.879 119.950 -1.380 0.000 2.171 474 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 474 F C 2.207 177.811 175.800 -0.327 0.000 1.090 474 F CA 1.389 58.874 58.000 -0.858 0.000 1.293 474 F CB -0.415 38.197 39.000 -0.648 0.000 1.013 474 F HN 0.613 nan 8.300 nan 0.000 0.486 475 c N 0.332 118.690 118.600 -0.404 0.000 2.456 475 c HA -0.056 4.512 4.570 -0.004 0.000 0.279 475 c C 1.408 175.316 174.090 -0.303 0.000 1.427 475 c CA -0.337 55.770 56.329 -0.370 0.000 1.778 475 c CB -1.465 40.931 42.510 -0.189 0.000 1.842 475 c HN 0.384 nan 8.230 nan 0.000 0.531 476 D N 0.000 120.237 120.400 -0.272 0.000 6.856 476 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 476 D CA 0.000 53.891 54.000 -0.181 0.000 0.868 476 D CB 0.000 40.715 40.800 -0.143 0.000 0.688 476 D HN 0.000 nan 8.370 nan 0.000 0.683