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 3hxz_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKSTAEIRQA FLDFFHSKGH QVVASSSLVP HNDPTLLFTN AGMNQFKDVF DATA SEQUENCE LGLDKRNYSR ATTSQRCVRA GGKHNDLENV GYTARHHTFF EMLGNFSFGD DATA SEQUENCE YFKLDAILFA WLLLTSEKWF ALPKERLWVT VYESDDEAYE IWEKEVGIPR DATA SEQUENCE ERIIRIGDNK GAPYASDNFW QMGDTGPCGP CTEIFYDHGD HIWGGPPGSP DATA SEQUENCE EEDGDRYIEI WNIVFMQFNR QADGTMEPLP KPSVDTAMGL ERIAAVLQHV DATA SEQUENCE NSNYDIDLFR TLIQAVAKVT GATDLSNKSL RVIADHIRSC AFLIADGVMP DATA SEQUENCE SNENRGYVLR RIIRRAVRHG NMLGAKETFF YKLVGPLIDV MGSAGEDLKR DATA SEQUENCE QQAQVEQVLK TEEEQFARTL ERGLALLDEE LAKLSGDTLD GETAFRLYDT DATA SEQUENCE YGFPVDLTAD VCRERNIKVD EAGFEAAMEE QRRRAREASG F 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.217 63.200 0.029 0.000 0.593 2 K N 1.750 122.122 120.400 -0.046 0.000 2.326 2 K HA 0.489 4.809 4.320 -0.001 0.000 0.275 2 K C 0.713 177.278 176.600 -0.059 0.000 1.018 2 K CA -0.085 56.174 56.287 -0.047 0.000 0.962 2 K CB 0.765 33.227 32.500 -0.062 0.000 0.953 2 K HN 0.775 nan 8.250 nan 0.000 0.475 3 S N 1.214 116.892 115.700 -0.036 0.000 2.608 3 S HA 0.022 4.492 4.470 -0.001 0.000 0.261 3 S C 1.155 175.723 174.600 -0.052 0.000 1.314 3 S CA -0.483 57.694 58.200 -0.038 0.000 0.992 3 S CB 1.167 64.353 63.200 -0.023 0.000 0.935 3 S HN 0.563 nan 8.310 nan 0.000 0.564 4 T N 1.709 116.229 114.554 -0.056 0.000 2.720 4 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 4 T C 2.152 176.826 174.700 -0.044 0.000 1.037 4 T CA 1.718 63.779 62.100 -0.065 0.000 1.144 4 T CB -0.979 67.846 68.868 -0.071 0.000 0.864 4 T HN 0.816 nan 8.240 nan 0.000 0.444 5 A N 1.464 124.267 122.820 -0.028 0.000 1.902 5 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 5 A C 2.192 179.785 177.584 0.015 0.000 1.181 5 A CA 1.725 53.758 52.037 -0.007 0.000 0.623 5 A CB -0.545 18.452 19.000 -0.004 0.000 0.818 5 A HN 0.575 nan 8.150 nan 0.000 0.443 6 E N -0.423 119.785 120.200 0.014 0.000 2.106 6 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 6 E C 1.854 178.499 176.600 0.074 0.000 0.984 6 E CA 1.132 57.556 56.400 0.041 0.000 0.806 6 E CB -0.259 29.457 29.700 0.028 0.000 0.750 6 E HN 0.713 nan 8.360 nan 0.000 0.458 7 I N 0.707 121.293 120.570 0.027 0.000 2.202 7 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 7 I C 2.715 178.911 176.117 0.131 0.000 1.091 7 I CA 0.936 62.259 61.300 0.039 0.000 1.368 7 I CB -0.241 37.683 38.000 -0.127 0.000 1.058 7 I HN 0.034 nan 8.210 nan 0.000 0.410 8 R N 0.749 121.283 120.500 0.056 0.000 2.083 8 R HA -0.280 4.060 4.340 -0.001 0.000 0.237 8 R C 2.368 178.759 176.300 0.151 0.000 1.137 8 R CA 2.061 58.197 56.100 0.061 0.000 0.951 8 R CB -0.206 30.099 30.300 0.007 0.000 0.851 8 R HN 0.237 nan 8.270 nan 0.000 0.434 9 Q N 0.135 120.013 119.800 0.131 0.000 2.119 9 Q HA -0.026 4.313 4.340 -0.001 0.000 0.201 9 Q C 1.786 177.904 176.000 0.198 0.000 0.972 9 Q CA 2.006 57.893 55.803 0.140 0.000 0.847 9 Q CB -0.231 28.565 28.738 0.096 0.000 0.903 9 Q HN 0.445 nan 8.270 nan 0.000 0.433 10 A N -0.447 122.522 122.820 0.248 0.000 1.933 10 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 10 A C 2.003 179.758 177.584 0.285 0.000 1.175 10 A CA 1.277 53.501 52.037 0.312 0.000 0.628 10 A CB -0.978 18.276 19.000 0.424 0.000 0.814 10 A HN 0.565 nan 8.150 nan 0.000 0.444 11 F N 0.654 120.706 119.950 0.170 0.000 2.095 11 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 11 F C 1.908 177.804 175.800 0.159 0.000 1.104 11 F CA 1.937 59.991 58.000 0.090 0.000 1.232 11 F CB -0.217 38.829 39.000 0.077 0.000 0.987 11 F HN 0.146 nan 8.300 nan 0.000 0.475 12 L N -0.051 121.399 121.223 0.378 0.000 2.083 12 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 12 L C 2.114 179.069 176.870 0.141 0.000 1.083 12 L CA 1.327 56.321 54.840 0.258 0.000 0.752 12 L CB -0.859 41.336 42.059 0.226 0.000 0.899 12 L HN 0.106 nan 8.230 nan 0.000 0.433 13 D N -0.258 120.224 120.400 0.138 0.000 2.117 13 D HA -0.215 4.425 4.640 -0.001 0.000 0.197 13 D C 1.886 178.223 176.300 0.063 0.000 0.987 13 D CA 1.153 55.237 54.000 0.140 0.000 0.829 13 D CB -0.194 40.719 40.800 0.189 0.000 0.961 13 D HN 0.215 nan 8.370 nan 0.000 0.460 14 F N 0.460 120.243 119.950 -0.278 0.000 2.069 14 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 14 F C 2.011 177.346 175.800 -0.775 0.000 1.113 14 F CA 1.407 58.935 58.000 -0.788 0.000 1.214 14 F CB -0.398 37.787 39.000 -1.358 0.000 0.978 14 F HN -0.160 nan 8.300 nan 0.000 0.474 15 F N -0.444 119.179 119.950 -0.544 0.000 2.259 15 F HA -0.075 4.451 4.527 -0.001 0.000 0.298 15 F C 2.531 178.109 175.800 -0.370 0.000 1.088 15 F CA 1.656 59.218 58.000 -0.730 0.000 1.358 15 F CB -1.147 37.353 39.000 -0.833 0.000 1.040 15 F HN 0.134 nan 8.300 nan 0.000 0.505 16 H N 0.055 119.067 119.070 -0.096 0.000 2.352 16 H HA -0.165 4.391 4.556 -0.001 0.000 0.299 16 H C 2.375 177.649 175.328 -0.090 0.000 1.097 16 H CA 1.955 57.982 56.048 -0.035 0.000 1.311 16 H CB -0.227 29.533 29.762 -0.003 0.000 1.377 16 H HN 0.160 nan 8.280 nan 0.000 0.504 17 S N -0.546 115.043 115.700 -0.184 0.000 2.474 17 S HA -0.056 4.414 4.470 -0.001 0.000 0.235 17 S C 1.374 175.788 174.600 -0.310 0.000 0.997 17 S CA 0.620 58.683 58.200 -0.227 0.000 0.949 17 S CB 0.008 63.131 63.200 -0.128 0.000 0.766 17 S HN 0.261 nan 8.310 nan 0.000 0.517 18 K N 1.124 121.274 120.400 -0.416 0.000 2.500 18 K HA 0.324 4.644 4.320 -0.001 0.000 0.206 18 K C 1.157 177.706 176.600 -0.085 0.000 1.034 18 K CA 0.402 56.489 56.287 -0.333 0.000 1.179 18 K CB -0.314 31.745 32.500 -0.735 0.000 0.884 18 K HN 0.555 nan 8.250 nan 0.000 0.493 19 G N 1.438 110.159 108.800 -0.130 0.000 2.143 19 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.249 19 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.249 19 G C -0.401 174.437 174.900 -0.103 0.000 0.981 19 G CA 0.073 45.097 45.100 -0.126 0.000 0.665 19 G HN 0.481 nan 8.290 nan 0.000 0.528 20 H N -0.075 118.924 119.070 -0.118 0.000 2.580 20 H HA 0.526 5.082 4.556 -0.001 0.000 0.322 20 H C 0.545 175.865 175.328 -0.014 0.000 1.082 20 H CA -0.101 55.924 56.048 -0.039 0.000 1.383 20 H CB 1.234 30.985 29.762 -0.019 0.000 1.450 20 H HN 0.341 nan 8.280 nan 0.000 0.505 21 Q N 2.553 122.357 119.800 0.006 0.000 2.271 21 Q HA 0.141 4.481 4.340 -0.001 0.000 0.273 21 Q C -0.954 175.025 176.000 -0.035 0.000 1.051 21 Q CA -0.210 55.531 55.803 -0.104 0.000 0.901 21 Q CB 0.335 28.736 28.738 -0.560 0.000 1.174 21 Q HN 0.504 nan 8.270 nan 0.000 0.385 22 V N 5.964 125.916 119.914 0.063 0.000 2.439 22 V HA 0.208 4.328 4.120 -0.001 0.000 0.271 22 V C -0.169 175.945 176.094 0.033 0.000 1.040 22 V CA -0.339 62.006 62.300 0.075 0.000 1.002 22 V CB 0.782 32.637 31.823 0.054 0.000 1.000 22 V HN 0.615 nan 8.190 nan 0.000 0.477 23 V N 4.495 124.468 119.914 0.099 0.000 2.513 23 V HA 0.697 4.817 4.120 -0.001 0.000 0.299 23 V C 0.576 176.747 176.094 0.128 0.000 1.035 23 V CA -0.790 61.586 62.300 0.126 0.000 0.889 23 V CB 1.794 33.783 31.823 0.277 0.000 0.988 23 V HN 0.968 nan 8.190 nan 0.000 0.440 24 A N 2.971 125.839 122.820 0.081 0.000 2.445 24 A HA 0.425 4.745 4.320 -0.001 0.000 0.242 24 A C 0.765 178.375 177.584 0.043 0.000 1.075 24 A CA 0.262 52.333 52.037 0.057 0.000 0.777 24 A CB 0.267 19.290 19.000 0.038 0.000 1.013 24 A HN 1.010 nan 8.150 nan 0.000 0.493 25 S N 1.266 116.986 115.700 0.033 0.000 2.573 25 S HA 0.234 4.703 4.470 -0.001 0.000 0.297 25 S C 0.926 175.516 174.600 -0.018 0.000 1.280 25 S CA 0.167 58.368 58.200 0.002 0.000 1.061 25 S CB -0.293 62.902 63.200 -0.009 0.000 0.812 25 S HN 1.648 nan 8.310 nan 0.000 0.500 26 S N 4.137 119.804 115.700 -0.055 0.000 2.634 26 S HA 0.405 4.875 4.470 -0.001 0.000 0.261 26 S C 0.489 175.082 174.600 -0.011 0.000 1.271 26 S CA -0.432 57.737 58.200 -0.053 0.000 0.985 26 S CB 0.977 64.118 63.200 -0.098 0.000 0.968 26 S HN 0.885 nan 8.310 nan 0.000 0.568 27 S N -0.418 115.290 115.700 0.013 0.000 2.589 27 S HA 0.175 4.645 4.470 -0.001 0.000 0.265 27 S C 1.042 175.673 174.600 0.053 0.000 1.342 27 S CA -0.625 57.605 58.200 0.050 0.000 1.005 27 S CB -0.406 62.831 63.200 0.062 0.000 0.909 27 S HN 0.643 nan 8.310 nan 0.000 0.555 28 L N 2.103 123.376 121.223 0.083 0.000 2.478 28 L HA 0.174 4.513 4.340 -0.001 0.000 0.223 28 L C -0.277 176.710 176.870 0.194 0.000 1.140 28 L CA 0.137 55.035 54.840 0.096 0.000 0.842 28 L CB 0.123 42.217 42.059 0.059 0.000 0.953 28 L HN 0.352 nan 8.230 nan 0.000 0.452 29 V N 1.250 121.269 119.914 0.174 0.000 2.350 29 V HA 0.317 4.437 4.120 -0.001 0.000 0.285 29 V C -2.070 174.106 176.094 0.137 0.000 1.014 29 V CA -1.539 60.884 62.300 0.205 0.000 0.831 29 V CB 1.277 33.223 31.823 0.205 0.000 1.000 29 V HN -0.008 nan 8.190 nan 0.000 0.433 30 P HA 0.214 nan 4.420 nan 0.000 0.275 30 P C -0.014 177.347 177.300 0.102 0.000 1.228 30 P CA -0.009 63.144 63.100 0.089 0.000 0.786 30 P CB 1.445 33.180 31.700 0.059 0.000 0.927 31 H N 1.806 120.887 119.070 0.018 0.000 2.520 31 H HA 0.180 4.736 4.556 -0.001 0.000 0.279 31 H C 0.574 175.907 175.328 0.008 0.000 0.990 31 H CA 0.775 56.831 56.048 0.014 0.000 1.288 31 H CB 0.503 30.271 29.762 0.009 0.000 1.446 31 H HN 0.272 nan 8.280 nan 0.000 0.538 32 N N 0.717 119.459 118.700 0.070 0.000 2.497 32 N HA 0.058 4.797 4.740 -0.001 0.000 0.284 32 N C -1.214 174.303 175.510 0.012 0.000 1.459 32 N CA 0.125 53.191 53.050 0.028 0.000 0.899 32 N CB 1.072 39.607 38.487 0.081 0.000 1.316 32 N HN 0.271 nan 8.380 nan 0.000 0.500 33 D N 0.903 121.304 120.400 0.001 0.000 2.330 33 D HA 0.208 4.848 4.640 -0.001 0.000 0.249 33 D C -1.777 174.517 176.300 -0.011 0.000 1.306 33 D CA -1.469 52.535 54.000 0.006 0.000 0.956 33 D CB 1.932 42.747 40.800 0.025 0.000 1.261 33 D HN -0.017 nan 8.370 nan 0.000 0.544 34 P HA -0.067 nan 4.420 nan 0.000 0.226 34 P C 1.102 178.386 177.300 -0.026 0.000 1.153 34 P CA 0.766 63.847 63.100 -0.030 0.000 0.777 34 P CB 0.033 31.716 31.700 -0.029 0.000 0.794 35 T N -3.587 110.959 114.554 -0.013 0.000 3.113 35 T HA 0.117 4.466 4.350 -0.001 0.000 0.256 35 T C 0.534 175.225 174.700 -0.015 0.000 1.131 35 T CA -0.134 61.959 62.100 -0.013 0.000 1.074 35 T CB -0.426 68.442 68.868 -0.000 0.000 0.944 35 T HN -0.085 nan 8.240 nan 0.000 0.516 36 L N 1.712 122.926 121.223 -0.015 0.000 2.319 36 L HA 0.553 4.893 4.340 -0.001 0.000 0.281 36 L C 0.620 177.452 176.870 -0.064 0.000 1.005 36 L CA -1.061 53.774 54.840 -0.009 0.000 0.828 36 L CB 1.439 43.518 42.059 0.033 0.000 1.227 36 L HN 0.057 nan 8.230 nan 0.000 0.415 37 L N 5.217 126.365 121.223 -0.125 0.000 1.961 37 L HA 0.258 4.598 4.340 -0.001 0.000 0.209 37 L C -0.275 176.308 176.870 -0.478 0.000 1.075 37 L CA 1.741 56.364 54.840 -0.360 0.000 0.749 37 L CB -0.086 41.724 42.059 -0.415 0.000 0.890 37 L HN 0.485 nan 8.230 nan 0.000 0.433 38 F N -1.395 118.594 119.950 0.065 0.000 2.603 38 F HA 0.375 4.901 4.527 -0.000 0.000 0.317 38 F C 0.382 176.215 175.800 0.056 0.000 1.066 38 F CA -1.315 56.722 58.000 0.061 0.000 0.941 38 F CB 0.661 39.702 39.000 0.068 0.000 1.291 38 F HN -0.396 nan 8.300 nan 0.000 0.472 39 T N 2.042 116.742 114.554 0.244 0.000 2.792 39 T HA 0.044 4.393 4.350 -0.001 0.000 0.286 39 T C 0.799 175.556 174.700 0.094 0.000 0.970 39 T CA 0.171 62.343 62.100 0.120 0.000 1.187 39 T CB -0.189 68.703 68.868 0.041 0.000 0.915 39 T HN 0.643 nan 8.240 nan 0.000 0.529 40 N N 1.177 119.958 118.700 0.136 0.000 2.171 40 N HA 0.397 5.136 4.740 -0.001 0.000 0.212 40 N C -0.263 175.337 175.510 0.150 0.000 1.184 40 N CA -0.438 52.709 53.050 0.162 0.000 0.888 40 N CB 0.786 39.452 38.487 0.297 0.000 1.038 40 N HN 0.616 nan 8.380 nan 0.000 0.517 41 A N -1.386 121.505 122.820 0.118 0.000 2.605 41 A HA 0.676 4.996 4.320 -0.001 0.000 0.294 41 A C 0.931 178.567 177.584 0.086 0.000 1.062 41 A CA -0.472 51.626 52.037 0.102 0.000 0.682 41 A CB 0.547 19.676 19.000 0.216 0.000 1.278 41 A HN 0.029 nan 8.150 nan 0.000 0.410 42 G N 0.655 109.522 108.800 0.111 0.000 2.475 42 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.220 42 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.220 42 G C 1.194 176.279 174.900 0.308 0.000 1.125 42 G CA 2.010 47.268 45.100 0.264 0.000 0.755 42 G HN 1.260 nan 8.290 nan 0.000 0.565 43 M N 0.093 119.913 119.600 0.368 0.000 2.476 43 M HA 0.213 4.693 4.480 -0.001 0.000 0.262 43 M C 1.523 178.003 176.300 0.301 0.000 1.079 43 M CA 0.990 56.547 55.300 0.428 0.000 1.104 43 M CB -1.059 31.826 32.600 0.474 0.000 1.409 43 M HN 0.193 nan 8.290 nan 0.000 0.467 44 N N 1.447 120.257 118.700 0.183 0.000 2.060 44 N HA -0.275 4.465 4.740 -0.001 0.000 0.195 44 N C 1.720 177.233 175.510 0.004 0.000 1.028 44 N CA 1.829 54.953 53.050 0.123 0.000 0.861 44 N CB -0.374 38.169 38.487 0.092 0.000 1.029 44 N HN 0.810 nan 8.380 nan 0.000 0.428 45 Q N -0.149 119.533 119.800 -0.197 0.000 2.488 45 Q HA -0.040 4.299 4.340 -0.001 0.000 0.211 45 Q C 0.301 175.990 176.000 -0.518 0.000 0.967 45 Q CA 0.993 56.561 55.803 -0.392 0.000 0.926 45 Q CB 0.003 28.404 28.738 -0.562 0.000 0.992 45 Q HN 0.370 nan 8.270 nan 0.000 0.506 46 F N 0.522 120.444 119.950 -0.048 0.000 2.654 46 F HA 0.342 4.868 4.527 -0.001 0.000 0.303 46 F C 1.716 177.522 175.800 0.010 0.000 1.099 46 F CA -0.739 57.169 58.000 -0.153 0.000 1.270 46 F CB 0.323 39.169 39.000 -0.257 0.000 1.024 46 F HN 0.005 nan 8.300 nan 0.000 0.548 47 K N 0.893 121.446 120.400 0.254 0.000 2.044 47 K HA -0.220 4.099 4.320 -0.001 0.000 0.210 47 K C 1.158 177.889 176.600 0.219 0.000 1.049 47 K CA 2.283 58.758 56.287 0.315 0.000 0.927 47 K CB -0.110 32.508 32.500 0.196 0.000 0.713 47 K HN 0.076 nan 8.250 nan 0.000 0.443 48 D N 0.185 120.636 120.400 0.085 0.000 2.264 48 D HA -0.094 4.546 4.640 -0.001 0.000 0.208 48 D C 1.875 178.154 176.300 -0.035 0.000 0.966 48 D CA 0.656 54.673 54.000 0.028 0.000 0.864 48 D CB 0.087 40.881 40.800 -0.010 0.000 0.933 48 D HN 0.074 nan 8.370 nan 0.000 0.499 49 V N 0.402 120.234 119.914 -0.136 0.000 2.307 49 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 49 V C 2.030 177.990 176.094 -0.224 0.000 1.045 49 V CA 1.173 63.261 62.300 -0.353 0.000 1.024 49 V CB -0.604 30.715 31.823 -0.841 0.000 0.651 49 V HN 0.067 nan 8.190 nan 0.000 0.449 50 F N -0.019 119.961 119.950 0.050 0.000 2.216 50 F HA -0.085 4.441 4.527 -0.001 0.000 0.300 50 F C 2.028 177.871 175.800 0.071 0.000 1.085 50 F CA 1.206 59.280 58.000 0.123 0.000 1.326 50 F CB -0.652 38.459 39.000 0.184 0.000 1.027 50 F HN 0.061 nan 8.300 nan 0.000 0.497 51 L N -0.825 120.527 121.223 0.216 0.000 2.478 51 L HA 0.130 4.470 4.340 -0.001 0.000 0.223 51 L C 1.829 178.739 176.870 0.068 0.000 1.140 51 L CA 0.739 55.658 54.840 0.131 0.000 0.842 51 L CB -0.935 41.188 42.059 0.106 0.000 0.953 51 L HN 0.373 nan 8.230 nan 0.000 0.452 52 G N 0.011 108.830 108.800 0.030 0.000 2.147 52 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.244 52 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.244 52 G C 0.715 175.601 174.900 -0.024 0.000 1.005 52 G CA 0.408 45.502 45.100 -0.010 0.000 0.713 52 G HN 0.350 nan 8.290 nan 0.000 0.515 53 L N -0.740 120.469 121.223 -0.023 0.000 2.354 53 L HA 0.317 4.657 4.340 -0.001 0.000 0.212 53 L C 0.905 177.743 176.870 -0.053 0.000 1.091 53 L CA 0.703 55.528 54.840 -0.025 0.000 0.828 53 L CB 0.259 42.314 42.059 -0.006 0.000 0.973 53 L HN 0.268 nan 8.230 nan 0.000 0.461 54 D N 0.500 120.848 120.400 -0.087 0.000 2.502 54 D HA 0.280 4.919 4.640 -0.001 0.000 0.249 54 D C -0.854 175.333 176.300 -0.188 0.000 1.092 54 D CA -0.429 53.498 54.000 -0.123 0.000 0.839 54 D CB 1.657 42.383 40.800 -0.123 0.000 1.264 54 D HN -0.203 nan 8.370 nan 0.000 0.511 55 K N 2.804 123.095 120.400 -0.182 0.000 2.207 55 K HA 0.532 4.852 4.320 -0.001 0.000 0.255 55 K C -0.398 176.031 176.600 -0.284 0.000 0.941 55 K CA -0.848 55.300 56.287 -0.232 0.000 0.825 55 K CB 1.103 33.507 32.500 -0.161 0.000 1.119 55 K HN 0.337 nan 8.250 nan 0.000 0.430 56 R N 1.555 121.804 120.500 -0.418 0.000 2.856 56 R HA 0.269 4.608 4.340 -0.001 0.000 0.258 56 R C 0.419 176.451 176.300 -0.446 0.000 1.066 56 R CA -0.859 54.898 56.100 -0.572 0.000 1.045 56 R CB 0.459 30.065 30.300 -1.158 0.000 1.178 56 R HN 0.630 nan 8.270 nan 0.000 0.499 57 N N 0.461 118.935 118.700 -0.376 0.000 2.515 57 N HA -0.023 4.716 4.740 -0.001 0.000 0.185 57 N C -0.336 175.160 175.510 -0.024 0.000 1.109 57 N CA 0.621 53.596 53.050 -0.124 0.000 0.903 57 N CB -0.072 38.421 38.487 0.009 0.000 0.969 57 N HN 0.426 nan 8.380 nan 0.000 0.450 58 Y N -2.392 117.922 120.300 0.023 0.000 2.524 58 Y HA 0.575 5.125 4.550 -0.001 0.000 0.344 58 Y C 0.928 176.885 175.900 0.095 0.000 1.012 58 Y CA -1.407 56.722 58.100 0.048 0.000 1.068 58 Y CB 0.960 39.462 38.460 0.069 0.000 1.249 58 Y HN -0.116 nan 8.280 nan 0.000 0.468 59 S N 0.641 116.483 115.700 0.236 0.000 2.559 59 S HA 0.345 4.815 4.470 -0.001 0.000 0.226 59 S C -0.020 174.638 174.600 0.096 0.000 1.000 59 S CA -0.532 57.789 58.200 0.200 0.000 0.948 59 S CB -0.262 62.981 63.200 0.072 0.000 0.870 59 S HN 0.814 nan 8.310 nan 0.000 0.497 60 R N -0.096 120.447 120.500 0.071 0.000 2.626 60 R HA 0.883 5.222 4.340 -0.001 0.000 0.274 60 R C -1.272 174.998 176.300 -0.049 0.000 1.031 60 R CA -0.888 55.081 56.100 -0.219 0.000 0.898 60 R CB 1.398 31.417 30.300 -0.468 0.000 1.222 60 R HN 0.135 nan 8.270 nan 0.000 0.455 61 A N 0.803 123.623 122.820 0.000 0.000 2.594 61 A HA 0.809 5.128 4.320 -0.001 0.000 0.291 61 A C -1.286 176.465 177.584 0.279 0.000 1.105 61 A CA -0.758 51.350 52.037 0.119 0.000 0.694 61 A CB 2.448 21.479 19.000 0.052 0.000 1.291 61 A HN 0.697 nan 8.150 nan 0.000 0.410 62 T N 0.255 114.962 114.554 0.254 0.000 2.952 62 T HA 0.739 5.089 4.350 -0.001 0.000 0.305 62 T C -0.766 174.136 174.700 0.336 0.000 1.064 62 T CA 0.408 62.640 62.100 0.220 0.000 1.008 62 T CB 1.265 70.169 68.868 0.061 0.000 1.078 62 T HN 1.910 nan 8.240 nan 0.000 0.459 63 T N 0.362 115.163 114.554 0.410 0.000 2.883 63 T HA 0.696 5.045 4.350 -0.001 0.000 0.301 63 T C -0.800 174.008 174.700 0.180 0.000 1.158 63 T CA -0.817 61.478 62.100 0.325 0.000 1.007 63 T CB 1.787 70.900 68.868 0.409 0.000 1.186 63 T HN 0.512 nan 8.240 nan 0.000 0.499 64 S N 1.219 116.970 115.700 0.085 0.000 2.532 64 S HA 0.424 4.894 4.470 -0.001 0.000 0.318 64 S C -0.675 173.890 174.600 -0.058 0.000 1.083 64 S CA -0.546 57.629 58.200 -0.042 0.000 1.131 64 S CB 0.343 63.512 63.200 -0.053 0.000 0.973 64 S HN 0.785 nan 8.310 nan 0.000 0.468 65 Q N 4.210 123.955 119.800 -0.093 0.000 2.278 65 Q HA 0.371 4.711 4.340 -0.001 0.000 0.257 65 Q C 0.007 175.828 176.000 -0.298 0.000 0.928 65 Q CA -0.640 55.087 55.803 -0.126 0.000 0.932 65 Q CB 0.753 29.457 28.738 -0.057 0.000 1.221 65 Q HN 0.775 nan 8.270 nan 0.000 0.434 66 R N 2.046 122.348 120.500 -0.329 0.000 2.442 66 R HA 0.493 4.833 4.340 -0.001 0.000 0.291 66 R C -0.915 175.011 176.300 -0.623 0.000 1.069 66 R CA -0.365 55.367 56.100 -0.614 0.000 1.022 66 R CB 0.183 30.191 30.300 -0.486 0.000 0.976 66 R HN 0.530 nan 8.270 nan 0.000 0.443 67 C N 2.718 121.439 119.300 -0.966 0.000 2.634 67 C HA 0.607 5.067 4.460 -0.001 0.000 0.313 67 C C -0.498 174.093 174.990 -0.666 0.000 1.198 67 C CA -0.754 57.801 59.018 -0.772 0.000 1.605 67 C CB 1.968 29.072 27.740 -1.060 0.000 2.196 67 C HN 0.697 nan 8.230 nan 0.000 0.486 68 V N 2.803 122.580 119.914 -0.229 0.000 2.483 68 V HA 0.504 4.624 4.120 -0.001 0.000 0.297 68 V C -0.260 175.950 176.094 0.193 0.000 1.027 68 V CA -0.471 61.836 62.300 0.012 0.000 0.855 68 V CB 1.609 33.428 31.823 -0.007 0.000 0.995 68 V HN 0.826 nan 8.190 nan 0.000 0.424 69 R N 3.802 124.490 120.500 0.313 0.000 2.423 69 R HA 0.655 4.995 4.340 -0.001 0.000 0.293 69 R C 0.208 176.683 176.300 0.293 0.000 1.196 69 R CA -0.100 56.210 56.100 0.351 0.000 1.262 69 R CB 1.352 31.920 30.300 0.446 0.000 1.116 69 R HN 0.784 nan 8.270 nan 0.000 0.566 70 A N 1.051 124.039 122.820 0.280 0.000 2.592 70 A HA 0.512 4.831 4.320 -0.001 0.000 0.290 70 A C 0.164 177.869 177.584 0.201 0.000 0.998 70 A CA -0.086 52.086 52.037 0.224 0.000 0.983 70 A CB 1.006 20.130 19.000 0.207 0.000 1.240 70 A HN 0.696 nan 8.150 nan 0.000 0.535 71 G N -2.474 106.437 108.800 0.184 0.000 2.316 71 G HA2 0.615 4.574 3.960 -0.001 0.000 0.296 71 G HA3 0.615 4.574 3.960 -0.001 0.000 0.296 71 G C 0.356 175.304 174.900 0.079 0.000 1.399 71 G CA 0.610 45.775 45.100 0.109 0.000 0.833 71 G HN 2.016 nan 8.290 nan 0.000 0.565 72 G N 0.190 109.005 108.800 0.024 0.000 2.528 72 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.262 72 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.262 72 G C 1.211 176.090 174.900 -0.035 0.000 1.200 72 G CA 1.093 46.189 45.100 -0.007 0.000 0.951 72 G HN 1.731 nan 8.290 nan 0.000 0.566 73 K N 0.143 120.487 120.400 -0.093 0.000 2.057 73 K HA -0.025 4.295 4.320 -0.001 0.000 0.207 73 K C 1.005 177.373 176.600 -0.387 0.000 1.049 73 K CA 2.053 58.169 56.287 -0.286 0.000 0.931 73 K CB -0.157 32.087 32.500 -0.426 0.000 0.714 73 K HN 0.616 nan 8.250 nan 0.000 0.440 74 H N 0.208 119.322 119.070 0.073 0.000 2.762 74 H HA 0.270 4.826 4.556 -0.001 0.000 0.310 74 H C -1.107 174.309 175.328 0.146 0.000 1.004 74 H CA -0.710 55.412 56.048 0.123 0.000 1.267 74 H CB 0.865 30.743 29.762 0.193 0.000 1.437 74 H HN 0.074 nan 8.280 nan 0.000 0.498 75 N N 2.622 121.443 118.700 0.201 0.000 2.504 75 N HA 0.089 4.829 4.740 -0.001 0.000 0.280 75 N C -0.520 175.069 175.510 0.131 0.000 1.052 75 N CA -0.388 52.760 53.050 0.164 0.000 0.887 75 N CB 1.192 39.742 38.487 0.104 0.000 1.323 75 N HN 0.416 nan 8.380 nan 0.000 0.509 76 D N 3.066 123.559 120.400 0.155 0.000 2.440 76 D HA 0.007 4.646 4.640 -0.001 0.000 0.216 76 D C 1.661 178.022 176.300 0.102 0.000 1.150 76 D CA -0.201 53.853 54.000 0.091 0.000 0.832 76 D CB 0.788 41.675 40.800 0.145 0.000 0.992 76 D HN 0.408 nan 8.370 nan 0.000 0.502 77 L N 1.561 122.861 121.223 0.128 0.000 2.043 77 L HA -0.183 4.157 4.340 -0.001 0.000 0.212 77 L C 1.694 178.649 176.870 0.141 0.000 1.075 77 L CA 1.958 56.886 54.840 0.146 0.000 0.752 77 L CB -0.164 41.959 42.059 0.107 0.000 0.891 77 L HN -0.146 nan 8.230 nan 0.000 0.432 78 E N -0.501 119.743 120.200 0.074 0.000 2.482 78 E HA -0.060 4.289 4.350 -0.001 0.000 0.196 78 E C 1.595 178.211 176.600 0.027 0.000 1.047 78 E CA 0.323 56.751 56.400 0.046 0.000 0.869 78 E CB -0.405 29.281 29.700 -0.023 0.000 0.836 78 E HN 0.627 nan 8.360 nan 0.000 0.520 79 N N 0.347 119.053 118.700 0.011 0.000 2.415 79 N HA -0.023 4.717 4.740 -0.001 0.000 0.176 79 N C 0.369 175.995 175.510 0.193 0.000 1.042 79 N CA 0.125 53.167 53.050 -0.012 0.000 0.902 79 N CB 0.537 38.784 38.487 -0.400 0.000 0.986 79 N HN -0.036 nan 8.380 nan 0.000 0.447 80 V N 0.812 120.859 119.914 0.221 0.000 2.529 80 V HA 0.238 4.358 4.120 -0.001 0.000 0.292 80 V C 1.522 177.681 176.094 0.109 0.000 1.028 80 V CA 0.924 63.356 62.300 0.220 0.000 1.074 80 V CB 0.404 32.392 31.823 0.275 0.000 0.958 80 V HN 0.589 nan 8.190 nan 0.000 0.481 81 G N 3.994 112.772 108.800 -0.036 0.000 2.253 81 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.251 81 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.251 81 G C 0.442 175.144 174.900 -0.330 0.000 0.998 81 G CA 0.715 45.640 45.100 -0.292 0.000 0.621 81 G HN 0.728 nan 8.290 nan 0.000 0.524 82 Y N 1.429 121.715 120.300 -0.024 0.000 2.481 82 Y HA 0.389 4.939 4.550 -0.001 0.000 0.258 82 Y C 1.872 177.788 175.900 0.026 0.000 1.103 82 Y CA 1.172 59.266 58.100 -0.009 0.000 1.287 82 Y CB 0.798 39.254 38.460 -0.007 0.000 1.108 82 Y HN 0.522 nan 8.280 nan 0.000 0.529 83 T N -3.739 110.935 114.554 0.200 0.000 2.901 83 T HA 0.688 5.038 4.350 -0.001 0.000 0.293 83 T C 0.648 175.427 174.700 0.132 0.000 1.084 83 T CA -0.436 61.772 62.100 0.179 0.000 1.008 83 T CB 1.871 70.920 68.868 0.302 0.000 1.170 83 T HN -0.054 nan 8.240 nan 0.000 0.509 84 A N 0.446 123.310 122.820 0.072 0.000 2.251 84 A HA 0.255 4.575 4.320 -0.001 0.000 0.209 84 A C 1.885 179.404 177.584 -0.107 0.000 1.187 84 A CA 0.314 52.386 52.037 0.058 0.000 0.823 84 A CB -0.559 18.442 19.000 0.002 0.000 0.846 84 A HN 0.884 nan 8.150 nan 0.000 0.486 85 R N -1.731 118.649 120.500 -0.200 0.000 2.521 85 R HA 0.232 4.571 4.340 -0.001 0.000 0.289 85 R C -0.688 175.202 176.300 -0.683 0.000 0.936 85 R CA -0.238 55.600 56.100 -0.436 0.000 1.089 85 R CB -0.124 29.942 30.300 -0.390 0.000 1.348 85 R HN 0.450 nan 8.270 nan 0.000 0.536 86 H N 1.219 120.067 119.070 -0.369 0.000 2.467 86 H HA 0.439 4.995 4.556 -0.001 0.000 0.326 86 H C -0.639 174.477 175.328 -0.354 0.000 1.094 86 H CA -0.482 55.370 56.048 -0.327 0.000 1.253 86 H CB 0.924 30.635 29.762 -0.085 0.000 1.439 86 H HN 0.116 nan 8.280 nan 0.000 0.479 87 H N 0.200 119.340 119.070 0.115 0.000 2.834 87 H HA 0.143 4.699 4.556 -0.001 0.000 0.369 87 H C 0.809 176.329 175.328 0.319 0.000 1.174 87 H CA -0.396 55.793 56.048 0.235 0.000 1.165 87 H CB 1.665 31.586 29.762 0.266 0.000 1.820 87 H HN 0.752 nan 8.280 nan 0.000 0.558 88 T N -1.487 113.375 114.554 0.513 0.000 2.814 88 T HA -0.003 4.347 4.350 -0.001 0.000 0.254 88 T C 0.787 175.779 174.700 0.485 0.000 1.037 88 T CA 0.387 62.742 62.100 0.424 0.000 1.143 88 T CB -0.079 68.971 68.868 0.303 0.000 0.866 88 T HN 0.292 nan 8.240 nan 0.000 0.431 89 F N 3.285 123.423 119.950 0.313 0.000 2.408 89 F HA 0.562 5.088 4.527 -0.001 0.000 0.344 89 F C -0.965 175.001 175.800 0.277 0.000 1.112 89 F CA -1.983 56.110 58.000 0.154 0.000 1.096 89 F CB 0.886 39.901 39.000 0.025 0.000 1.129 89 F HN 0.328 nan 8.300 nan 0.000 0.486 90 F N 1.980 121.608 119.950 -0.537 0.000 2.741 90 F HA 0.569 5.095 4.527 -0.001 0.000 0.313 90 F C -1.809 173.647 175.800 -0.573 0.000 1.153 90 F CA -1.259 56.532 58.000 -0.347 0.000 0.931 90 F CB 1.123 40.120 39.000 -0.005 0.000 1.335 90 F HN 0.336 nan 8.300 nan 0.000 0.460 91 E N 1.936 121.974 120.200 -0.271 0.000 2.179 91 E HA 0.484 4.834 4.350 -0.001 0.000 0.275 91 E C -1.170 175.321 176.600 -0.182 0.000 0.945 91 E CA -0.965 55.224 56.400 -0.350 0.000 0.792 91 E CB 2.196 31.746 29.700 -0.250 0.000 1.125 91 E HN 0.546 nan 8.360 nan 0.000 0.397 92 M N 3.457 122.905 119.600 -0.254 0.000 2.180 92 M HA 0.301 4.781 4.480 -0.001 0.000 0.350 92 M C -0.747 175.361 176.300 -0.321 0.000 1.125 92 M CA -0.580 54.595 55.300 -0.207 0.000 1.031 92 M CB 0.853 33.371 32.600 -0.137 0.000 1.623 92 M HN 0.292 nan 8.290 nan 0.000 0.451 93 L N 3.502 124.385 121.223 -0.568 0.000 2.283 93 L HA 0.542 4.881 4.340 -0.001 0.000 0.287 93 L C 0.547 176.872 176.870 -0.909 0.000 1.073 93 L CA -0.483 53.720 54.840 -1.060 0.000 0.822 93 L CB 0.357 41.305 42.059 -1.851 0.000 1.186 93 L HN 0.769 nan 8.230 nan 0.000 0.436 94 G N 3.091 111.670 108.800 -0.368 0.000 2.482 94 G HA2 0.482 4.441 3.960 -0.001 0.000 0.317 94 G HA3 0.482 4.441 3.960 -0.001 0.000 0.317 94 G C -1.157 173.477 174.900 -0.442 0.000 1.241 94 G CA -0.614 44.285 45.100 -0.335 0.000 0.967 94 G HN 0.609 nan 8.290 nan 0.000 0.482 95 N N -0.176 118.045 118.700 -0.798 0.000 2.272 95 N HA 0.677 5.416 4.740 -0.001 0.000 0.305 95 N C -1.769 173.148 175.510 -0.988 0.000 1.103 95 N CA -0.605 51.859 53.050 -0.976 0.000 0.791 95 N CB 2.379 39.945 38.487 -1.535 0.000 1.356 95 N HN 0.230 nan 8.380 nan 0.000 0.486 96 F N -0.398 119.444 119.950 -0.180 0.000 2.569 96 F HA 0.397 4.924 4.527 -0.001 0.000 0.312 96 F C 0.241 175.621 175.800 -0.700 0.000 1.109 96 F CA -0.881 56.879 58.000 -0.401 0.000 0.919 96 F CB 2.314 40.916 39.000 -0.663 0.000 1.211 96 F HN 0.460 nan 8.300 nan 0.000 0.446 97 S N 3.212 118.591 115.700 -0.535 0.000 2.530 97 S HA 0.609 5.079 4.470 -0.001 0.000 0.322 97 S C -1.084 173.203 174.600 -0.522 0.000 1.085 97 S CA -0.451 57.312 58.200 -0.729 0.000 1.096 97 S CB -0.007 62.561 63.200 -1.053 0.000 0.988 97 S HN 0.466 nan 8.310 nan 0.000 0.466 98 F N 3.669 123.519 119.950 -0.166 0.000 2.359 98 F HA 0.436 4.963 4.527 -0.001 0.000 0.355 98 F C 1.561 177.287 175.800 -0.124 0.000 1.132 98 F CA -0.344 57.547 58.000 -0.182 0.000 1.246 98 F CB 0.548 39.380 39.000 -0.281 0.000 1.569 98 F HN 0.893 nan 8.300 nan 0.000 0.561 99 G N 1.075 109.892 108.800 0.030 0.000 2.221 99 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.265 99 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.265 99 G C 0.327 175.201 174.900 -0.043 0.000 1.041 99 G CA 0.563 45.649 45.100 -0.024 0.000 0.807 99 G HN 0.551 nan 8.290 nan 0.000 0.502 100 D N -0.514 119.832 120.400 -0.089 0.000 2.838 100 D HA 0.237 4.876 4.640 -0.001 0.000 0.245 100 D C 1.231 177.544 176.300 0.021 0.000 1.424 100 D CA 0.672 54.639 54.000 -0.054 0.000 1.214 100 D CB 0.161 40.897 40.800 -0.106 0.000 0.937 100 D HN 0.464 nan 8.370 nan 0.000 0.232 101 Y N -1.054 119.304 120.300 0.097 0.000 2.392 101 Y HA 0.528 5.078 4.550 -0.001 0.000 0.323 101 Y C -0.169 175.883 175.900 0.254 0.000 1.291 101 Y CA -1.089 57.093 58.100 0.137 0.000 1.345 101 Y CB 0.441 38.986 38.460 0.142 0.000 1.320 101 Y HN 0.081 nan 8.280 nan 0.000 0.518 102 F N 0.179 120.241 119.950 0.188 0.000 3.248 102 F HA 0.449 4.975 4.527 -0.001 0.000 0.244 102 F C 1.400 177.239 175.800 0.065 0.000 1.581 102 F CA -1.391 56.651 58.000 0.070 0.000 0.959 102 F CB 0.371 39.348 39.000 -0.037 0.000 1.844 102 F HN 0.491 nan 8.300 nan 0.000 0.343 103 K N 0.278 120.293 120.400 -0.641 0.000 1.991 103 K HA -0.163 4.156 4.320 -0.001 0.000 0.212 103 K C 1.699 178.080 176.600 -0.365 0.000 1.049 103 K CA 2.036 57.804 56.287 -0.865 0.000 0.932 103 K CB -0.713 31.048 32.500 -1.231 0.000 0.717 103 K HN 0.307 nan 8.250 nan 0.000 0.441 104 L N 2.098 123.152 121.223 -0.281 0.000 1.994 104 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 104 L C 1.630 178.342 176.870 -0.264 0.000 1.071 104 L CA 1.968 56.648 54.840 -0.268 0.000 0.745 104 L CB -0.552 41.381 42.059 -0.209 0.000 0.892 104 L HN 0.160 nan 8.230 nan 0.000 0.431 105 D N -0.429 119.846 120.400 -0.207 0.000 2.178 105 D HA -0.094 4.546 4.640 -0.001 0.000 0.202 105 D C 2.124 178.205 176.300 -0.365 0.000 0.974 105 D CA 1.255 55.008 54.000 -0.413 0.000 0.841 105 D CB 0.089 40.616 40.800 -0.455 0.000 0.953 105 D HN 0.509 nan 8.370 nan 0.000 0.478 106 A N 1.062 123.914 122.820 0.053 0.000 1.877 106 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 106 A C 2.340 179.927 177.584 0.004 0.000 1.186 106 A CA 0.903 53.084 52.037 0.241 0.000 0.620 106 A CB -0.683 18.533 19.000 0.359 0.000 0.822 106 A HN 0.165 nan 8.150 nan 0.000 0.443 107 I N -0.377 120.098 120.570 -0.159 0.000 2.252 107 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 107 I C 2.366 178.304 176.117 -0.299 0.000 1.102 107 I CA 0.976 62.053 61.300 -0.372 0.000 1.385 107 I CB -0.271 37.268 38.000 -0.768 0.000 1.064 107 I HN 0.300 nan 8.210 nan 0.000 0.414 108 L N -0.388 120.660 121.223 -0.292 0.000 2.046 108 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 108 L C 2.544 179.373 176.870 -0.067 0.000 1.077 108 L CA 1.582 56.301 54.840 -0.202 0.000 0.747 108 L CB -0.655 41.215 42.059 -0.315 0.000 0.896 108 L HN 0.157 nan 8.230 nan 0.000 0.432 109 F N 0.050 119.958 119.950 -0.070 0.000 2.095 109 F HA -0.312 4.215 4.527 -0.001 0.000 0.298 109 F C 2.675 178.423 175.800 -0.086 0.000 1.104 109 F CA 0.846 58.840 58.000 -0.011 0.000 1.232 109 F CB -0.331 38.731 39.000 0.103 0.000 0.987 109 F HN 0.082 nan 8.300 nan 0.000 0.475 110 A N 0.015 122.838 122.820 0.006 0.000 1.873 110 A HA -0.251 4.068 4.320 -0.001 0.000 0.215 110 A C 2.108 179.669 177.584 -0.038 0.000 1.186 110 A CA 1.282 53.079 52.037 -0.400 0.000 0.616 110 A CB -1.467 16.949 19.000 -0.972 0.000 0.823 110 A HN 0.713 nan 8.150 nan 0.000 0.442 111 W N 0.146 121.395 121.300 -0.085 0.000 2.358 111 W HA -0.179 4.481 4.660 -0.001 0.000 0.303 111 W C 1.795 178.315 176.519 0.001 0.000 1.208 111 W CA 1.706 59.076 57.345 0.042 0.000 1.274 111 W CB -0.203 29.303 29.460 0.077 0.000 1.138 111 W HN 0.359 nan 8.180 nan 0.000 0.515 112 L N 1.104 122.348 121.223 0.035 0.000 1.994 112 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 112 L C 2.553 179.234 176.870 -0.314 0.000 1.071 112 L CA 1.898 56.702 54.840 -0.060 0.000 0.745 112 L CB -1.490 40.619 42.059 0.083 0.000 0.892 112 L HN 0.028 nan 8.230 nan 0.000 0.431 113 L N -0.924 119.869 121.223 -0.717 0.000 2.042 113 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 113 L C 2.269 178.807 176.870 -0.553 0.000 1.076 113 L CA 1.864 55.979 54.840 -1.208 0.000 0.749 113 L CB -0.601 40.467 42.059 -1.651 0.000 0.893 113 L HN 0.295 nan 8.230 nan 0.000 0.432 114 L N -1.164 119.925 121.223 -0.223 0.000 2.056 114 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 114 L C 2.137 178.931 176.870 -0.126 0.000 1.078 114 L CA 1.786 56.612 54.840 -0.022 0.000 0.749 114 L CB -0.786 41.305 42.059 0.054 0.000 0.901 114 L HN 0.554 nan 8.230 nan 0.000 0.433 115 T N -5.797 108.553 114.554 -0.338 0.000 2.975 115 T HA 0.066 4.416 4.350 -0.001 0.000 0.257 115 T C 0.910 175.509 174.700 -0.168 0.000 1.003 115 T CA -0.092 61.785 62.100 -0.373 0.000 0.932 115 T CB 0.198 68.546 68.868 -0.867 0.000 1.087 115 T HN 0.064 nan 8.240 nan 0.000 0.512 116 S N 2.186 117.846 115.700 -0.067 0.000 2.549 116 S HA 0.056 4.526 4.470 -0.001 0.000 0.283 116 S C 1.531 176.166 174.600 0.058 0.000 1.320 116 S CA -0.074 58.163 58.200 0.061 0.000 1.058 116 S CB 0.735 64.088 63.200 0.254 0.000 0.882 116 S HN 0.638 nan 8.310 nan 0.000 0.498 117 E N 3.883 124.096 120.200 0.023 0.000 2.267 117 E HA -0.216 4.133 4.350 -0.001 0.000 0.197 117 E C 1.279 177.843 176.600 -0.060 0.000 0.998 117 E CA 1.253 57.649 56.400 -0.006 0.000 0.830 117 E CB -0.139 29.555 29.700 -0.010 0.000 0.751 117 E HN 0.720 nan 8.360 nan 0.000 0.491 118 K N -0.674 119.655 120.400 -0.118 0.000 2.365 118 K HA 0.008 4.328 4.320 -0.001 0.000 0.197 118 K C 0.391 176.591 176.600 -0.666 0.000 1.042 118 K CA 0.897 56.946 56.287 -0.396 0.000 0.987 118 K CB 0.097 32.305 32.500 -0.488 0.000 0.779 118 K HN 0.215 nan 8.250 nan 0.000 0.484 119 W N -1.205 120.066 121.300 -0.049 0.000 4.187 119 W HA 0.218 4.878 4.660 -0.001 0.000 0.641 119 W C 1.169 177.716 176.519 0.047 0.000 3.211 119 W CA -0.841 56.440 57.345 -0.108 0.000 1.093 119 W CB -0.647 28.603 29.460 -0.350 0.000 2.402 119 W HN -0.303 nan 8.180 nan 0.000 0.443 120 F N 1.139 121.185 119.950 0.160 0.000 2.407 120 F HA 0.170 4.697 4.527 -0.001 0.000 0.299 120 F C 1.881 177.670 175.800 -0.019 0.000 1.097 120 F CA 0.810 58.825 58.000 0.024 0.000 1.422 120 F CB -1.617 37.364 39.000 -0.032 0.000 1.067 120 F HN 0.253 nan 8.300 nan 0.000 0.539 121 A N 0.594 123.508 122.820 0.157 0.000 2.745 121 A HA -0.249 4.071 4.320 -0.001 0.000 0.296 121 A C 0.398 178.005 177.584 0.039 0.000 1.500 121 A CA 0.207 52.281 52.037 0.062 0.000 0.766 121 A CB -2.502 16.533 19.000 0.058 0.000 1.030 121 A HN 0.274 nan 8.150 nan 0.000 0.489 122 L N -0.372 120.862 121.223 0.019 0.000 2.426 122 L HA 0.295 4.635 4.340 -0.001 0.000 0.271 122 L C -1.791 175.100 176.870 0.035 0.000 1.169 122 L CA -1.849 53.006 54.840 0.025 0.000 0.836 122 L CB 0.284 42.354 42.059 0.019 0.000 1.112 122 L HN 0.135 nan 8.230 nan 0.000 0.465 123 P HA 0.040 nan 4.420 nan 0.000 0.260 123 P C 0.004 177.357 177.300 0.087 0.000 1.207 123 P CA 0.094 63.248 63.100 0.091 0.000 0.780 123 P CB 0.379 32.148 31.700 0.115 0.000 0.789 124 K N 3.004 123.440 120.400 0.059 0.000 2.152 124 K HA -0.184 4.136 4.320 -0.001 0.000 0.206 124 K C 1.697 178.394 176.600 0.162 0.000 1.048 124 K CA 1.257 57.620 56.287 0.126 0.000 0.933 124 K CB 0.028 32.660 32.500 0.221 0.000 0.721 124 K HN 0.579 nan 8.250 nan 0.000 0.447 125 E N 1.138 121.390 120.200 0.087 0.000 2.338 125 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 125 E C 1.174 177.784 176.600 0.017 0.000 1.007 125 E CA 0.997 57.415 56.400 0.031 0.000 0.849 125 E CB -0.055 29.656 29.700 0.019 0.000 0.774 125 E HN 0.312 nan 8.360 nan 0.000 0.506 126 R N 0.411 120.932 120.500 0.035 0.000 2.334 126 R HA 0.339 4.679 4.340 -0.001 0.000 0.216 126 R C 0.330 176.697 176.300 0.112 0.000 0.905 126 R CA -0.111 55.969 56.100 -0.033 0.000 1.064 126 R CB 0.316 30.412 30.300 -0.339 0.000 1.046 126 R HN 0.081 nan 8.270 nan 0.000 0.508 127 L N 0.883 122.232 121.223 0.209 0.000 2.295 127 L HA 0.358 4.697 4.340 -0.001 0.000 0.285 127 L C -0.868 176.162 176.870 0.266 0.000 1.035 127 L CA -0.672 54.377 54.840 0.348 0.000 0.806 127 L CB 0.816 43.116 42.059 0.403 0.000 1.214 127 L HN -0.072 nan 8.230 nan 0.000 0.426 128 W N 3.010 124.388 121.300 0.131 0.000 2.706 128 W HA 0.686 5.346 4.660 -0.001 0.000 0.346 128 W C -0.545 175.954 176.519 -0.033 0.000 1.071 128 W CA -0.765 56.590 57.345 0.017 0.000 1.206 128 W CB 1.814 31.283 29.460 0.017 0.000 1.413 128 W HN 0.176 nan 8.180 nan 0.000 0.542 129 V N -0.592 119.302 119.914 -0.034 0.000 2.876 129 V HA 0.923 5.042 4.120 -0.001 0.000 0.312 129 V C -0.371 175.672 176.094 -0.083 0.000 1.085 129 V CA -0.972 61.185 62.300 -0.239 0.000 0.945 129 V CB 1.171 32.288 31.823 -1.175 0.000 1.017 129 V HN 0.597 nan 8.190 nan 0.000 0.428 130 T N 1.050 115.653 114.554 0.081 0.000 2.885 130 T HA 0.877 5.227 4.350 -0.001 0.000 0.285 130 T C -0.265 174.558 174.700 0.205 0.000 1.019 130 T CA -0.260 61.924 62.100 0.141 0.000 1.010 130 T CB 1.512 70.515 68.868 0.224 0.000 1.022 130 T HN 2.017 nan 8.240 nan 0.000 0.466 131 V N -0.002 120.064 119.914 0.253 0.000 3.040 131 V HA 0.662 4.782 4.120 -0.001 0.000 0.312 131 V C -0.899 175.426 176.094 0.385 0.000 1.115 131 V CA -1.533 60.978 62.300 0.352 0.000 0.998 131 V CB 1.419 33.483 31.823 0.401 0.000 1.042 131 V HN 0.889 nan 8.190 nan 0.000 0.433 132 Y N 1.356 121.818 120.300 0.269 0.000 2.526 132 Y HA 0.199 4.749 4.550 -0.001 0.000 0.330 132 Y C 1.704 177.732 175.900 0.214 0.000 1.156 132 Y CA 0.489 58.742 58.100 0.256 0.000 1.419 132 Y CB 1.032 39.683 38.460 0.318 0.000 1.250 132 Y HN 1.052 nan 8.280 nan 0.000 0.540 133 E N 1.844 121.979 120.200 -0.108 0.000 2.114 133 E HA -0.251 4.098 4.350 -0.001 0.000 0.199 133 E C 1.636 178.170 176.600 -0.110 0.000 1.008 133 E CA 1.981 58.311 56.400 -0.116 0.000 0.810 133 E CB 0.072 29.662 29.700 -0.185 0.000 0.739 133 E HN 0.732 nan 8.360 nan 0.000 0.456 134 S N -0.288 115.285 115.700 -0.212 0.000 2.603 134 S HA -0.046 4.424 4.470 -0.001 0.000 0.220 134 S C 0.692 175.352 174.600 0.100 0.000 0.967 134 S CA 0.141 58.307 58.200 -0.055 0.000 0.920 134 S CB 0.299 63.461 63.200 -0.063 0.000 0.773 134 S HN 0.110 nan 8.310 nan 0.000 0.529 135 D N 2.430 122.945 120.400 0.192 0.000 2.558 135 D HA 0.183 4.823 4.640 -0.001 0.000 0.221 135 D C 0.041 176.461 176.300 0.200 0.000 1.143 135 D CA -0.164 53.989 54.000 0.255 0.000 1.010 135 D CB 0.091 41.122 40.800 0.385 0.000 1.068 135 D HN 0.102 nan 8.370 nan 0.000 0.511 136 D N 1.551 122.028 120.400 0.130 0.000 2.178 136 D HA -0.137 4.503 4.640 -0.001 0.000 0.202 136 D C 1.518 177.894 176.300 0.128 0.000 0.974 136 D CA 0.821 54.885 54.000 0.106 0.000 0.841 136 D CB 0.368 41.194 40.800 0.043 0.000 0.953 136 D HN 0.586 nan 8.370 nan 0.000 0.478 137 E N 0.724 120.973 120.200 0.082 0.000 2.051 137 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 137 E C 2.137 178.736 176.600 -0.001 0.000 0.991 137 E CA 1.035 57.444 56.400 0.015 0.000 0.799 137 E CB -0.035 29.637 29.700 -0.046 0.000 0.748 137 E HN 0.182 nan 8.360 nan 0.000 0.449 138 A N 0.715 123.563 122.820 0.047 0.000 1.902 138 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 138 A C 2.021 179.725 177.584 0.201 0.000 1.181 138 A CA 1.342 53.432 52.037 0.089 0.000 0.623 138 A CB -0.839 18.338 19.000 0.296 0.000 0.818 138 A HN 0.396 nan 8.150 nan 0.000 0.443 139 Y N 0.408 120.805 120.300 0.161 0.000 2.128 139 Y HA -0.253 4.297 4.550 -0.001 0.000 0.284 139 Y C 2.570 178.531 175.900 0.101 0.000 1.154 139 Y CA 2.350 60.550 58.100 0.167 0.000 1.149 139 Y CB -0.037 38.488 38.460 0.108 0.000 0.976 139 Y HN 0.414 nan 8.280 nan 0.000 0.505 140 E N 0.706 121.060 120.200 0.257 0.000 2.085 140 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 140 E C 2.146 178.731 176.600 -0.024 0.000 0.994 140 E CA 1.829 58.303 56.400 0.124 0.000 0.801 140 E CB -0.397 29.350 29.700 0.079 0.000 0.743 140 E HN 0.677 nan 8.360 nan 0.000 0.453 141 I N -0.569 119.940 120.570 -0.103 0.000 2.163 141 I HA -0.276 3.894 4.170 -0.001 0.000 0.243 141 I C 2.346 178.287 176.117 -0.292 0.000 1.085 141 I CA 1.452 62.601 61.300 -0.251 0.000 1.347 141 I CB -0.458 37.304 38.000 -0.396 0.000 1.044 141 I HN 0.199 nan 8.210 nan 0.000 0.408 142 W N 0.971 122.135 121.300 -0.226 0.000 2.358 142 W HA -0.198 4.461 4.660 -0.001 0.000 0.303 142 W C 2.686 178.994 176.519 -0.351 0.000 1.208 142 W CA 1.225 58.372 57.345 -0.330 0.000 1.274 142 W CB -0.179 29.080 29.460 -0.334 0.000 1.138 142 W HN 0.164 nan 8.180 nan 0.000 0.515 143 E N 0.666 120.807 120.200 -0.099 0.000 2.028 143 E HA -0.196 4.154 4.350 -0.001 0.000 0.190 143 E C 1.805 178.354 176.600 -0.085 0.000 0.984 143 E CA 1.294 57.614 56.400 -0.133 0.000 0.800 143 E CB -0.031 29.593 29.700 -0.127 0.000 0.758 143 E HN 0.238 nan 8.360 nan 0.000 0.448 144 K N -0.606 119.752 120.400 -0.070 0.000 2.244 144 K HA 0.040 4.360 4.320 -0.001 0.000 0.200 144 K C 2.057 178.605 176.600 -0.086 0.000 1.052 144 K CA 0.312 56.564 56.287 -0.059 0.000 0.980 144 K CB 0.317 32.798 32.500 -0.031 0.000 0.838 144 K HN -0.001 nan 8.250 nan 0.000 0.481 145 E N 0.734 120.858 120.200 -0.127 0.000 2.086 145 E HA -0.050 4.300 4.350 -0.001 0.000 0.190 145 E C 2.160 178.656 176.600 -0.173 0.000 0.975 145 E CA 0.911 57.221 56.400 -0.151 0.000 0.813 145 E CB 0.049 29.631 29.700 -0.196 0.000 0.768 145 E HN -0.004 nan 8.360 nan 0.000 0.457 146 V N -0.221 119.548 119.914 -0.242 0.000 2.426 146 V HA 0.097 4.216 4.120 -0.001 0.000 0.242 146 V C 1.476 177.430 176.094 -0.233 0.000 1.036 146 V CA 1.265 63.368 62.300 -0.328 0.000 1.044 146 V CB -0.341 31.153 31.823 -0.548 0.000 0.688 146 V HN 0.474 nan 8.190 nan 0.000 0.462 147 G N 0.746 109.437 108.800 -0.180 0.000 2.167 147 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.194 147 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.194 147 G C -0.101 174.717 174.900 -0.135 0.000 1.027 147 G CA -0.309 44.721 45.100 -0.117 0.000 0.717 147 G HN 0.278 nan 8.290 nan 0.000 0.501 148 I N 1.016 121.464 120.570 -0.202 0.000 2.533 148 I HA 0.190 4.360 4.170 -0.001 0.000 0.284 148 I C -1.523 174.481 176.117 -0.189 0.000 1.109 148 I CA -2.330 58.835 61.300 -0.225 0.000 1.412 148 I CB 0.002 37.814 38.000 -0.312 0.000 1.396 148 I HN -0.073 nan 8.210 nan 0.000 0.543 149 P HA 0.117 nan 4.420 nan 0.000 0.265 149 P C 0.734 177.922 177.300 -0.186 0.000 1.193 149 P CA -0.071 62.935 63.100 -0.156 0.000 0.765 149 P CB 0.456 32.059 31.700 -0.162 0.000 0.823 150 R N 2.587 123.015 120.500 -0.119 0.000 2.127 150 R HA -0.176 4.163 4.340 -0.001 0.000 0.238 150 R C 1.858 178.107 176.300 -0.085 0.000 1.134 150 R CA 1.356 57.410 56.100 -0.076 0.000 0.975 150 R CB -0.306 30.016 30.300 0.036 0.000 0.865 150 R HN 0.638 nan 8.270 nan 0.000 0.447 151 E N 0.910 121.034 120.200 -0.126 0.000 2.338 151 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 151 E C 0.984 177.414 176.600 -0.283 0.000 1.007 151 E CA 1.024 57.341 56.400 -0.138 0.000 0.849 151 E CB -0.025 29.597 29.700 -0.130 0.000 0.774 151 E HN 0.351 nan 8.360 nan 0.000 0.506 152 R N 0.587 120.824 120.500 -0.438 0.000 2.509 152 R HA 0.394 4.734 4.340 -0.001 0.000 0.300 152 R C 0.117 176.241 176.300 -0.294 0.000 0.985 152 R CA -0.126 55.564 56.100 -0.683 0.000 1.092 152 R CB 0.558 30.198 30.300 -1.100 0.000 1.237 152 R HN 0.123 nan 8.270 nan 0.000 0.546 153 I N 1.914 122.364 120.570 -0.201 0.000 2.328 153 I HA 0.343 4.512 4.170 -0.001 0.000 0.287 153 I C -0.281 175.850 176.117 0.023 0.000 1.012 153 I CA -0.572 60.622 61.300 -0.177 0.000 1.195 153 I CB 1.435 39.202 38.000 -0.388 0.000 1.350 153 I HN -0.137 nan 8.210 nan 0.000 0.464 154 I N 6.326 126.928 120.570 0.053 0.000 2.378 154 I HA 0.414 4.584 4.170 -0.001 0.000 0.291 154 I C 0.058 176.257 176.117 0.137 0.000 0.992 154 I CA -0.647 60.711 61.300 0.095 0.000 1.154 154 I CB 1.352 39.373 38.000 0.036 0.000 1.315 154 I HN 0.455 nan 8.210 nan 0.000 0.448 155 R N 6.483 127.074 120.500 0.152 0.000 2.254 155 R HA 0.577 4.916 4.340 -0.001 0.000 0.318 155 R C -0.883 175.479 176.300 0.104 0.000 1.031 155 R CA -0.604 55.585 56.100 0.149 0.000 0.905 155 R CB 1.225 31.588 30.300 0.105 0.000 1.050 155 R HN 0.436 nan 8.270 nan 0.000 0.456 156 I N 2.379 123.036 120.570 0.145 0.000 2.406 156 I HA 0.298 4.467 4.170 -0.001 0.000 0.290 156 I C 0.924 177.131 176.117 0.150 0.000 0.999 156 I CA -0.324 61.062 61.300 0.144 0.000 1.124 156 I CB 1.391 39.507 38.000 0.193 0.000 1.289 156 I HN 0.737 nan 8.210 nan 0.000 0.441 157 G N 4.679 113.522 108.800 0.072 0.000 2.630 157 G HA2 0.164 4.123 3.960 -0.001 0.000 0.223 157 G HA3 0.164 4.123 3.960 -0.001 0.000 0.223 157 G C -0.275 174.715 174.900 0.151 0.000 1.434 157 G CA -0.272 44.830 45.100 0.005 0.000 1.057 157 G HN 0.546 nan 8.290 nan 0.000 0.570 158 D N 1.265 121.719 120.400 0.090 0.000 2.600 158 D HA 0.035 4.675 4.640 -0.001 0.000 0.226 158 D C 1.097 177.446 176.300 0.080 0.000 1.119 158 D CA -0.139 53.933 54.000 0.119 0.000 1.051 158 D CB 0.105 40.923 40.800 0.031 0.000 1.106 158 D HN 0.427 nan 8.370 nan 0.000 0.491 159 N N 0.287 119.052 118.700 0.108 0.000 2.521 159 N HA -0.126 4.614 4.740 -0.001 0.000 0.188 159 N C 0.657 176.209 175.510 0.070 0.000 1.146 159 N CA 0.208 53.304 53.050 0.078 0.000 0.893 159 N CB 0.218 38.757 38.487 0.087 0.000 0.975 159 N HN 0.184 nan 8.380 nan 0.000 0.451 160 K N -0.377 120.070 120.400 0.077 0.000 2.387 160 K HA 0.212 4.532 4.320 -0.001 0.000 0.198 160 K C 0.491 177.115 176.600 0.039 0.000 1.022 160 K CA 0.323 56.648 56.287 0.064 0.000 1.128 160 K CB 0.364 32.912 32.500 0.079 0.000 0.853 160 K HN 0.289 nan 8.250 nan 0.000 0.523 161 G N 0.647 109.464 108.800 0.029 0.000 2.157 161 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.239 161 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.239 161 G C -0.036 174.865 174.900 0.000 0.000 0.982 161 G CA 0.016 45.123 45.100 0.012 0.000 0.650 161 G HN 0.489 nan 8.290 nan 0.000 0.527 162 A N -0.781 122.038 122.820 -0.001 0.000 2.606 162 A HA 0.878 5.198 4.320 -0.001 0.000 0.293 162 A C -3.088 174.469 177.584 -0.045 0.000 1.082 162 A CA -1.240 50.786 52.037 -0.018 0.000 0.685 162 A CB 1.348 20.345 19.000 -0.005 0.000 1.284 162 A HN 0.077 nan 8.150 nan 0.000 0.408 163 P HA 0.299 nan 4.420 nan 0.000 0.263 163 P C -0.699 176.490 177.300 -0.186 0.000 1.195 163 P CA 1.122 64.088 63.100 -0.224 0.000 0.762 163 P CB -0.220 31.348 31.700 -0.221 0.000 0.799 164 Y N 0.244 120.425 120.300 -0.197 0.000 4.916 164 Y HA -0.273 4.276 4.550 -0.001 0.000 0.247 164 Y C 0.868 176.646 175.900 -0.203 0.000 0.962 164 Y CA 0.828 58.643 58.100 -0.475 0.000 1.933 164 Y CB -2.501 35.480 38.460 -0.798 0.000 1.451 164 Y HN 0.450 nan 8.280 nan 0.000 0.539 165 A N 0.895 123.744 122.820 0.049 0.000 2.506 165 A HA 0.681 5.001 4.320 -0.001 0.000 0.320 165 A C 0.406 178.074 177.584 0.141 0.000 1.424 165 A CA 0.600 52.692 52.037 0.092 0.000 1.044 165 A CB 0.650 19.682 19.000 0.053 0.000 1.140 165 A HN 0.479 nan 8.150 nan 0.000 0.538 166 S N 1.242 117.065 115.700 0.206 0.000 2.547 166 S HA 0.361 4.830 4.470 -0.001 0.000 0.270 166 S C -0.310 174.448 174.600 0.264 0.000 1.150 166 S CA -0.565 57.790 58.200 0.259 0.000 0.850 166 S CB 1.154 64.595 63.200 0.402 0.000 1.118 166 S HN 0.503 nan 8.310 nan 0.000 0.461 167 D N 2.128 122.681 120.400 0.254 0.000 2.350 167 D HA 0.032 4.671 4.640 -0.001 0.000 0.216 167 D C 0.416 176.887 176.300 0.284 0.000 0.968 167 D CA 1.036 55.193 54.000 0.263 0.000 0.894 167 D CB -0.158 40.791 40.800 0.248 0.000 0.909 167 D HN 0.536 nan 8.370 nan 0.000 0.520 168 N N -0.781 118.102 118.700 0.305 0.000 2.282 168 N HA 0.140 4.880 4.740 -0.001 0.000 0.240 168 N C -1.027 174.530 175.510 0.078 0.000 1.182 168 N CA -0.210 53.005 53.050 0.275 0.000 0.874 168 N CB 0.514 39.249 38.487 0.413 0.000 1.126 168 N HN -0.042 nan 8.380 nan 0.000 0.516 169 F N 0.395 120.306 119.950 -0.065 0.000 2.612 169 F HA 0.361 4.888 4.527 -0.001 0.000 0.332 169 F C -1.353 174.505 175.800 0.097 0.000 1.167 169 F CA -1.202 56.721 58.000 -0.129 0.000 0.970 169 F CB 0.816 39.667 39.000 -0.249 0.000 1.234 169 F HN -0.016 nan 8.300 nan 0.000 0.453 170 W N 7.173 128.329 121.300 -0.240 0.000 2.390 170 W HA 0.567 5.227 4.660 -0.000 0.000 0.312 170 W C -1.133 175.356 176.519 -0.050 0.000 1.123 170 W CA -0.187 57.121 57.345 -0.061 0.000 1.202 170 W CB 1.188 30.596 29.460 -0.087 0.000 1.251 170 W HN 0.479 nan 8.180 nan 0.000 0.511 171 Q N 5.805 125.192 119.800 -0.688 0.000 2.356 171 Q HA 0.211 4.551 4.340 -0.001 0.000 0.270 171 Q C 1.023 176.337 176.000 -1.144 0.000 1.058 171 Q CA -0.705 54.754 55.803 -0.574 0.000 0.802 171 Q CB 2.545 31.160 28.738 -0.205 0.000 1.303 171 Q HN 0.760 nan 8.270 nan 0.000 0.444 172 M N 0.999 120.169 119.600 -0.716 0.000 2.175 172 M HA 0.023 4.503 4.480 -0.001 0.000 0.264 172 M C 0.341 176.527 176.300 -0.190 0.000 1.063 172 M CA 2.037 57.096 55.300 -0.401 0.000 1.119 172 M CB 0.273 32.911 32.600 0.064 0.000 1.377 172 M HN 0.776 nan 8.290 nan 0.000 0.415 173 G N -1.521 107.173 108.800 -0.176 0.000 2.570 173 G HA2 0.117 4.076 3.960 -0.001 0.000 0.310 173 G HA3 0.117 4.076 3.960 -0.001 0.000 0.310 173 G C -0.911 173.923 174.900 -0.109 0.000 1.266 173 G CA -0.115 44.901 45.100 -0.140 0.000 0.825 173 G HN 0.123 nan 8.290 nan 0.000 0.483 174 D N 0.182 120.534 120.400 -0.079 0.000 2.182 174 D HA 0.007 4.647 4.640 -0.001 0.000 0.201 174 D C 1.604 177.885 176.300 -0.030 0.000 0.986 174 D CA 2.053 56.022 54.000 -0.053 0.000 0.847 174 D CB -0.015 40.761 40.800 -0.041 0.000 0.942 174 D HN 0.591 nan 8.370 nan 0.000 0.467 175 T N -3.141 111.401 114.554 -0.020 0.000 2.916 175 T HA 0.649 4.999 4.350 -0.001 0.000 0.292 175 T C 0.339 175.048 174.700 0.016 0.000 1.064 175 T CA -0.207 61.895 62.100 0.002 0.000 1.011 175 T CB 2.956 71.830 68.868 0.010 0.000 1.152 175 T HN 0.255 nan 8.240 nan 0.000 0.510 176 G N 1.060 109.885 108.800 0.042 0.000 2.423 176 G HA2 0.231 4.191 3.960 -0.001 0.000 0.684 176 G HA3 0.231 4.191 3.960 -0.001 0.000 0.684 176 G C -3.369 171.585 174.900 0.089 0.000 1.309 176 G CA -1.041 44.102 45.100 0.071 0.000 0.950 176 G HN 0.797 nan 8.290 nan 0.000 0.587 177 P HA 0.420 nan 4.420 nan 0.000 0.264 177 P C 0.553 177.908 177.300 0.092 0.000 1.183 177 P CA 0.653 63.817 63.100 0.107 0.000 0.763 177 P CB 0.329 32.083 31.700 0.091 0.000 0.807 178 C N 1.015 120.362 119.300 0.079 0.000 3.320 178 C HA 1.002 5.461 4.460 -0.001 0.000 0.335 178 C C -0.154 174.768 174.990 -0.114 0.000 1.430 178 C CA -0.118 58.906 59.018 0.011 0.000 1.271 178 C CB 1.342 29.117 27.740 0.058 0.000 1.609 178 C HN 0.821 nan 8.230 nan 0.000 0.457 179 G N -0.142 108.319 108.800 -0.565 0.000 2.328 179 G HA2 0.624 4.584 3.960 -0.001 0.000 0.295 179 G HA3 0.624 4.584 3.960 -0.001 0.000 0.295 179 G C -3.716 170.640 174.900 -0.907 0.000 1.413 179 G CA -0.689 44.039 45.100 -0.619 0.000 0.817 179 G HN 0.637 nan 8.290 nan 0.000 0.546 180 P HA 0.431 nan 4.420 nan 0.000 0.269 180 P C 0.253 177.511 177.300 -0.070 0.000 1.215 180 P CA -0.178 62.865 63.100 -0.094 0.000 0.780 180 P CB 0.637 32.540 31.700 0.338 0.000 0.898 181 C N -0.697 118.572 119.300 -0.051 0.000 3.080 181 C HA 0.889 5.348 4.460 -0.001 0.000 0.307 181 C C -0.419 174.572 174.990 0.000 0.000 1.311 181 C CA -0.598 58.311 59.018 -0.182 0.000 1.533 181 C CB 1.341 28.994 27.740 -0.144 0.000 1.970 181 C HN 0.559 nan 8.230 nan 0.000 0.467 182 T N 0.731 115.235 114.554 -0.082 0.000 2.861 182 T HA 0.624 4.974 4.350 -0.001 0.000 0.287 182 T C -1.077 173.700 174.700 0.129 0.000 1.003 182 T CA -0.054 62.146 62.100 0.167 0.000 0.977 182 T CB 1.098 70.215 68.868 0.415 0.000 0.996 182 T HN 0.870 nan 8.240 nan 0.000 0.448 183 E N 3.604 123.919 120.200 0.191 0.000 2.256 183 E HA 0.513 4.862 4.350 -0.001 0.000 0.267 183 E C -0.704 175.990 176.600 0.156 0.000 0.892 183 E CA -0.891 55.590 56.400 0.135 0.000 0.775 183 E CB 2.439 32.213 29.700 0.123 0.000 1.207 183 E HN 0.569 nan 8.360 nan 0.000 0.420 184 I N 2.500 123.113 120.570 0.072 0.000 2.354 184 I HA 0.339 4.509 4.170 -0.001 0.000 0.292 184 I C -0.814 175.341 176.117 0.063 0.000 0.989 184 I CA -0.586 60.804 61.300 0.150 0.000 1.188 184 I CB 0.550 38.693 38.000 0.239 0.000 1.342 184 I HN 0.312 nan 8.210 nan 0.000 0.457 185 F N 5.292 125.364 119.950 0.203 0.000 2.492 185 F HA 0.427 4.954 4.527 -0.001 0.000 0.327 185 F C -0.397 175.590 175.800 0.312 0.000 1.079 185 F CA -0.760 57.379 58.000 0.231 0.000 0.967 185 F CB 1.402 40.510 39.000 0.180 0.000 1.169 185 F HN 0.282 nan 8.300 nan 0.000 0.472 186 Y N 2.037 122.505 120.300 0.280 0.000 2.335 186 Y HA 0.336 4.885 4.550 -0.001 0.000 0.338 186 Y C -0.580 175.355 175.900 0.057 0.000 0.977 186 Y CA -1.174 57.013 58.100 0.146 0.000 1.114 186 Y CB 0.998 39.444 38.460 -0.022 0.000 1.182 186 Y HN 0.556 nan 8.280 nan 0.000 0.463 187 D N 4.309 124.394 120.400 -0.526 0.000 2.336 187 D HA 0.071 4.710 4.640 -0.001 0.000 0.249 187 D C 0.682 176.563 176.300 -0.699 0.000 1.213 187 D CA 0.448 54.047 54.000 -0.668 0.000 0.870 187 D CB 0.418 40.899 40.800 -0.531 0.000 1.076 187 D HN 0.752 nan 8.370 nan 0.000 0.483 188 H N 3.042 121.911 119.070 -0.335 0.000 2.529 188 H HA 0.196 4.752 4.556 -0.001 0.000 0.277 188 H C 1.160 176.420 175.328 -0.113 0.000 0.999 188 H CA 0.988 56.985 56.048 -0.085 0.000 1.256 188 H CB 0.479 30.256 29.762 0.026 0.000 1.402 188 H HN 0.661 nan 8.280 nan 0.000 0.566 189 G N 1.179 109.909 108.800 -0.118 0.000 2.440 189 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.684 189 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.684 189 G C 0.025 174.929 174.900 0.006 0.000 1.309 189 G CA -0.111 44.956 45.100 -0.056 0.000 0.931 189 G HN 0.278 nan 8.290 nan 0.000 0.612 190 D N -1.162 119.281 120.400 0.073 0.000 2.378 190 D HA -0.003 4.637 4.640 -0.001 0.000 0.222 190 D C 1.355 177.722 176.300 0.111 0.000 0.980 190 D CA 1.448 55.492 54.000 0.073 0.000 0.907 190 D CB -0.212 40.624 40.800 0.060 0.000 0.899 190 D HN 0.556 nan 8.370 nan 0.000 0.527 191 H N -0.509 118.573 119.070 0.020 0.000 2.547 191 H HA 0.210 4.766 4.556 -0.001 0.000 0.272 191 H C 0.206 175.568 175.328 0.057 0.000 0.989 191 H CA 0.316 56.388 56.048 0.040 0.000 1.214 191 H CB 0.215 30.002 29.762 0.041 0.000 1.389 191 H HN 0.175 nan 8.280 nan 0.000 0.577 192 I N -0.423 120.241 120.570 0.157 0.000 2.441 192 I HA 0.043 4.213 4.170 -0.001 0.000 0.295 192 I C -0.083 176.121 176.117 0.144 0.000 0.994 192 I CA -1.369 60.013 61.300 0.136 0.000 1.144 192 I CB 0.829 38.882 38.000 0.089 0.000 1.314 192 I HN 0.212 nan 8.210 nan 0.000 0.445 193 W N 6.122 127.438 121.300 0.027 0.000 2.190 193 W HA 0.511 5.171 4.660 -0.001 0.000 0.330 193 W C 0.526 177.075 176.519 0.049 0.000 1.299 193 W CA 1.300 58.664 57.345 0.032 0.000 1.215 193 W CB 0.861 30.336 29.460 0.025 0.000 1.147 193 W HN 0.770 nan 8.180 nan 0.000 0.563 194 G N 2.678 110.951 108.800 -0.878 0.000 2.317 194 G HA2 0.407 4.366 3.960 -0.001 0.000 0.445 194 G HA3 0.407 4.366 3.960 -0.001 0.000 0.445 194 G C -0.874 173.757 174.900 -0.448 0.000 1.486 194 G CA -0.555 44.078 45.100 -0.779 0.000 0.991 194 G HN 1.045 nan 8.290 nan 0.000 0.660 195 G N 0.159 108.706 108.800 -0.421 0.000 2.644 195 G HA2 0.914 4.874 3.960 -0.001 0.000 0.307 195 G HA3 0.914 4.874 3.960 -0.001 0.000 0.307 195 G C -2.593 171.840 174.900 -0.778 0.000 1.250 195 G CA -1.363 43.480 45.100 -0.430 0.000 0.996 195 G HN 0.614 nan 8.290 nan 0.000 0.489 196 P HA 0.219 nan 4.420 nan 0.000 0.272 196 P C -2.618 174.138 177.300 -0.907 0.000 1.240 196 P CA -1.219 60.817 63.100 -1.774 0.000 0.791 196 P CB 0.233 30.761 31.700 -1.954 0.000 0.978 197 P HA -0.027 nan 4.420 nan 0.000 0.266 197 P C 1.033 178.112 177.300 -0.368 0.000 1.195 197 P CA 1.226 63.963 63.100 -0.605 0.000 0.768 197 P CB -0.171 30.960 31.700 -0.947 0.000 0.838 198 G N 1.525 110.197 108.800 -0.212 0.000 2.241 198 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.244 198 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.244 198 G C 0.371 175.196 174.900 -0.125 0.000 0.998 198 G CA 0.380 45.405 45.100 -0.125 0.000 0.621 198 G HN 0.894 nan 8.290 nan 0.000 0.519 199 S N 0.658 116.243 115.700 -0.193 0.000 2.652 199 S HA 0.666 5.136 4.470 -0.001 0.000 0.270 199 S C -0.843 173.685 174.600 -0.120 0.000 1.243 199 S CA -0.448 57.649 58.200 -0.172 0.000 0.999 199 S CB 2.171 65.214 63.200 -0.262 0.000 0.973 199 S HN -0.004 nan 8.310 nan 0.000 0.544 200 P HA -0.040 nan 4.420 nan 0.000 0.218 200 P C 0.390 177.681 177.300 -0.015 0.000 1.148 200 P CA 1.169 64.252 63.100 -0.029 0.000 0.822 200 P CB -0.030 31.664 31.700 -0.009 0.000 0.784 201 E N -0.603 119.528 120.200 -0.116 0.000 2.437 201 E HA -0.012 4.338 4.350 -0.001 0.000 0.195 201 E C 1.322 177.795 176.600 -0.212 0.000 1.029 201 E CA -0.097 56.180 56.400 -0.205 0.000 0.948 201 E CB -0.145 29.200 29.700 -0.592 0.000 1.082 201 E HN 0.527 nan 8.360 nan 0.000 0.456 202 E N 0.703 120.826 120.200 -0.129 0.000 2.204 202 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 202 E C 1.279 177.889 176.600 0.017 0.000 0.990 202 E CA 1.206 57.531 56.400 -0.124 0.000 0.821 202 E CB -0.042 29.583 29.700 -0.126 0.000 0.750 202 E HN 0.027 nan 8.360 nan 0.000 0.477 203 D N 1.063 121.526 120.400 0.104 0.000 2.363 203 D HA 0.043 4.683 4.640 -0.001 0.000 0.220 203 D C 0.744 177.201 176.300 0.263 0.000 0.994 203 D CA 0.694 54.807 54.000 0.187 0.000 0.890 203 D CB -0.082 40.833 40.800 0.192 0.000 0.906 203 D HN 0.294 nan 8.370 nan 0.000 0.530 204 G N -0.368 108.601 108.800 0.281 0.000 2.667 204 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.250 204 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.250 204 G C 0.400 175.438 174.900 0.229 0.000 1.212 204 G CA -0.422 44.904 45.100 0.377 0.000 0.874 204 G HN 0.051 nan 8.290 nan 0.000 0.561 205 D N -0.870 119.660 120.400 0.216 0.000 2.328 205 D HA 0.022 4.662 4.640 -0.001 0.000 0.226 205 D C 2.037 178.377 176.300 0.068 0.000 1.066 205 D CA -0.049 54.016 54.000 0.108 0.000 0.861 205 D CB 0.364 41.201 40.800 0.061 0.000 0.912 205 D HN 0.493 nan 8.370 nan 0.000 0.521 206 R N -0.190 120.361 120.500 0.085 0.000 2.055 206 R HA -0.070 4.270 4.340 -0.001 0.000 0.228 206 R C 0.099 176.360 176.300 -0.065 0.000 1.143 206 R CA 0.769 56.858 56.100 -0.018 0.000 0.945 206 R CB 0.059 30.293 30.300 -0.111 0.000 0.841 206 R HN 0.044 nan 8.270 nan 0.000 0.429 207 Y N 1.865 122.166 120.300 0.001 0.000 2.594 207 Y HA 0.283 4.833 4.550 -0.001 0.000 0.342 207 Y C -0.232 175.809 175.900 0.235 0.000 1.010 207 Y CA -0.860 57.256 58.100 0.027 0.000 1.270 207 Y CB 0.790 39.108 38.460 -0.237 0.000 1.125 207 Y HN 0.019 nan 8.280 nan 0.000 0.513 208 I N 3.118 123.922 120.570 0.390 0.000 2.342 208 I HA 0.062 4.232 4.170 -0.001 0.000 0.291 208 I C 0.531 176.727 176.117 0.132 0.000 1.010 208 I CA -0.743 60.719 61.300 0.270 0.000 1.308 208 I CB 1.262 39.406 38.000 0.240 0.000 1.400 208 I HN 0.619 nan 8.210 nan 0.000 0.488 209 E N 6.436 126.551 120.200 -0.141 0.000 2.292 209 E HA 0.050 4.399 4.350 -0.001 0.000 0.265 209 E C 0.852 177.266 176.600 -0.311 0.000 1.093 209 E CA -0.088 55.907 56.400 -0.675 0.000 0.922 209 E CB 0.548 29.896 29.700 -0.587 0.000 1.001 209 E HN 0.645 nan 8.360 nan 0.000 0.444 210 I N 2.858 123.301 120.570 -0.211 0.000 3.039 210 I HA 0.310 4.480 4.170 -0.001 0.000 0.270 210 I C 0.266 176.389 176.117 0.010 0.000 1.150 210 I CA -0.281 60.982 61.300 -0.062 0.000 1.448 210 I CB 0.424 38.443 38.000 0.032 0.000 1.197 210 I HN 0.332 nan 8.210 nan 0.000 0.450 211 W N 3.152 124.372 121.300 -0.133 0.000 2.830 211 W HA 0.487 5.147 4.660 -0.001 0.000 0.335 211 W C -1.511 174.950 176.519 -0.098 0.000 1.043 211 W CA -1.455 55.845 57.345 -0.074 0.000 1.239 211 W CB 1.339 30.822 29.460 0.038 0.000 1.378 211 W HN -0.073 nan 8.180 nan 0.000 0.456 212 N N 4.800 123.673 118.700 0.287 0.000 2.408 212 N HA 0.488 5.228 4.740 -0.001 0.000 0.280 212 N C -1.181 174.326 175.510 -0.004 0.000 1.002 212 N CA -0.191 52.892 53.050 0.054 0.000 0.907 212 N CB 0.868 39.305 38.487 -0.082 0.000 1.161 212 N HN 0.332 nan 8.380 nan 0.000 0.488 213 I N 3.295 123.766 120.570 -0.165 0.000 2.390 213 I HA 0.273 4.443 4.170 -0.001 0.000 0.283 213 I C -0.535 175.228 176.117 -0.589 0.000 1.016 213 I CA -0.962 60.139 61.300 -0.332 0.000 1.151 213 I CB 1.523 39.307 38.000 -0.360 0.000 1.293 213 I HN 0.111 nan 8.210 nan 0.000 0.458 214 V N 6.554 126.174 119.914 -0.490 0.000 2.407 214 V HA 0.295 4.415 4.120 -0.001 0.000 0.278 214 V C -0.322 175.512 176.094 -0.432 0.000 1.037 214 V CA -0.451 61.564 62.300 -0.476 0.000 0.900 214 V CB 1.039 32.684 31.823 -0.296 0.000 0.983 214 V HN 0.351 nan 8.190 nan 0.000 0.459 215 F N 4.829 124.733 119.950 -0.076 0.000 2.451 215 F HA 0.437 4.963 4.527 -0.001 0.000 0.356 215 F C 0.581 176.398 175.800 0.029 0.000 1.178 215 F CA -1.124 56.858 58.000 -0.029 0.000 1.210 215 F CB 0.192 39.094 39.000 -0.163 0.000 1.504 215 F HN 0.265 nan 8.300 nan 0.000 0.598 216 M N 3.462 123.157 119.600 0.158 0.000 2.303 216 M HA 0.022 4.502 4.480 -0.001 0.000 0.350 216 M C 0.846 177.163 176.300 0.029 0.000 1.518 216 M CA 0.813 56.120 55.300 0.012 0.000 1.070 216 M CB 0.745 33.266 32.600 -0.131 0.000 1.910 216 M HN 0.621 nan 8.290 nan 0.000 0.458 217 Q N 2.104 121.820 119.800 -0.139 0.000 2.279 217 Q HA 0.285 4.624 4.340 -0.001 0.000 0.261 217 Q C -0.657 174.954 176.000 -0.647 0.000 0.796 217 Q CA 0.692 56.220 55.803 -0.458 0.000 0.971 217 Q CB 1.100 29.375 28.738 -0.773 0.000 1.179 217 Q HN 0.586 nan 8.270 nan 0.000 0.505 218 F N 0.451 120.448 119.950 0.078 0.000 2.620 218 F HA 0.425 4.952 4.527 -0.000 0.000 0.320 218 F C 0.063 175.895 175.800 0.054 0.000 1.069 218 F CA -1.401 56.640 58.000 0.067 0.000 0.953 218 F CB 1.015 40.054 39.000 0.065 0.000 1.322 218 F HN -0.241 nan 8.300 nan 0.000 0.479 219 N N 1.360 120.218 118.700 0.263 0.000 2.476 219 N HA 0.250 4.990 4.740 -0.001 0.000 0.257 219 N C -0.922 174.660 175.510 0.120 0.000 0.970 219 N CA -0.603 52.544 53.050 0.162 0.000 0.938 219 N CB 0.936 39.498 38.487 0.125 0.000 1.144 219 N HN 0.616 nan 8.380 nan 0.000 0.500 220 R N 2.220 122.772 120.500 0.086 0.000 2.543 220 R HA 0.167 4.507 4.340 -0.001 0.000 0.277 220 R C -0.304 176.007 176.300 0.018 0.000 1.074 220 R CA -0.236 55.879 56.100 0.025 0.000 1.076 220 R CB 0.468 30.774 30.300 0.011 0.000 0.993 220 R HN 0.552 nan 8.270 nan 0.000 0.459 221 Q N 1.816 121.617 119.800 0.002 0.000 2.195 221 Q HA 0.254 4.593 4.340 -0.001 0.000 0.250 221 Q C 0.668 176.666 176.000 -0.003 0.000 0.988 221 Q CA -0.046 55.760 55.803 0.005 0.000 0.911 221 Q CB 1.553 30.294 28.738 0.006 0.000 1.258 221 Q HN 0.807 nan 8.270 nan 0.000 0.475 222 A N 1.174 123.993 122.820 -0.001 0.000 1.972 222 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 222 A C 1.218 178.798 177.584 -0.006 0.000 1.169 222 A CA 2.151 54.185 52.037 -0.005 0.000 0.635 222 A CB -0.477 18.521 19.000 -0.003 0.000 0.810 222 A HN 0.790 nan 8.150 nan 0.000 0.446 223 D N -2.549 117.849 120.400 -0.004 0.000 2.317 223 D HA 0.262 4.902 4.640 -0.001 0.000 0.211 223 D C 1.250 177.547 176.300 -0.005 0.000 0.966 223 D CA 1.197 55.195 54.000 -0.003 0.000 0.876 223 D CB -0.391 40.409 40.800 -0.001 0.000 0.927 223 D HN 0.794 nan 8.370 nan 0.000 0.519 224 G N -0.395 108.399 108.800 -0.010 0.000 2.211 224 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.201 224 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.201 224 G C 0.476 175.357 174.900 -0.032 0.000 0.997 224 G CA 0.144 45.236 45.100 -0.015 0.000 0.652 224 G HN 0.744 nan 8.290 nan 0.000 0.500 225 T N -0.081 114.456 114.554 -0.028 0.000 2.898 225 T HA 0.636 4.986 4.350 -0.001 0.000 0.301 225 T C 0.490 175.138 174.700 -0.087 0.000 1.049 225 T CA -0.170 61.904 62.100 -0.043 0.000 1.095 225 T CB 1.376 70.236 68.868 -0.014 0.000 0.976 225 T HN 0.127 nan 8.240 nan 0.000 0.539 226 M N 2.646 122.153 119.600 -0.154 0.000 2.066 226 M HA 0.356 4.835 4.480 -0.001 0.000 0.340 226 M C -0.175 176.113 176.300 -0.020 0.000 1.053 226 M CA -0.275 54.889 55.300 -0.226 0.000 0.983 226 M CB 1.029 33.174 32.600 -0.757 0.000 1.520 226 M HN 0.774 nan 8.290 nan 0.000 0.428 227 E N 4.409 124.674 120.200 0.110 0.000 2.156 227 E HA 0.409 4.759 4.350 -0.001 0.000 0.279 227 E C -2.331 174.446 176.600 0.295 0.000 0.965 227 E CA -1.842 54.661 56.400 0.173 0.000 0.789 227 E CB 1.239 31.004 29.700 0.108 0.000 1.098 227 E HN 0.282 nan 8.360 nan 0.000 0.397 228 P HA -0.028 nan 4.420 nan 0.000 0.268 228 P C -0.504 176.855 177.300 0.098 0.000 1.204 228 P CA 0.211 63.433 63.100 0.203 0.000 0.768 228 P CB 0.469 32.255 31.700 0.144 0.000 0.842 229 L N 5.892 127.136 121.223 0.033 0.000 2.452 229 L HA 0.142 4.481 4.340 -0.001 0.000 0.267 229 L C -0.874 176.007 176.870 0.019 0.000 1.188 229 L CA -1.459 53.408 54.840 0.045 0.000 0.821 229 L CB -0.019 42.074 42.059 0.057 0.000 1.102 229 L HN 0.349 nan 8.230 nan 0.000 0.470 230 P HA -0.109 nan 4.420 nan 0.000 0.216 230 P C -0.566 176.724 177.300 -0.017 0.000 1.153 230 P CA 1.495 64.600 63.100 0.009 0.000 0.858 230 P CB 0.226 31.934 31.700 0.014 0.000 0.789 231 K N -1.008 119.384 120.400 -0.013 0.000 2.541 231 K HA 0.374 4.694 4.320 -0.001 0.000 0.250 231 K C -2.843 173.713 176.600 -0.074 0.000 0.950 231 K CA -2.342 53.911 56.287 -0.056 0.000 0.805 231 K CB 1.893 34.372 32.500 -0.035 0.000 1.166 231 K HN -0.195 nan 8.250 nan 0.000 0.430 232 P HA 0.029 nan 4.420 nan 0.000 0.264 232 P C -0.875 176.297 177.300 -0.214 0.000 1.193 232 P CA 0.308 63.208 63.100 -0.334 0.000 0.763 232 P CB 0.772 31.942 31.700 -0.883 0.000 0.810 233 S N 0.904 116.700 115.700 0.160 0.000 2.732 233 S HA 0.638 5.108 4.470 -0.001 0.000 0.293 233 S C -0.861 174.010 174.600 0.451 0.000 1.159 233 S CA -0.658 57.734 58.200 0.321 0.000 0.847 233 S CB 1.461 64.969 63.200 0.513 0.000 1.169 233 S HN 0.103 nan 8.310 nan 0.000 0.501 234 V N 1.932 122.053 119.914 0.345 0.000 2.540 234 V HA 0.588 4.707 4.120 -0.001 0.000 0.302 234 V C -1.274 174.958 176.094 0.230 0.000 1.035 234 V CA -0.616 61.827 62.300 0.238 0.000 0.873 234 V CB 1.697 33.616 31.823 0.159 0.000 0.992 234 V HN 0.920 nan 8.190 nan 0.000 0.428 235 D N 3.009 123.447 120.400 0.063 0.000 2.505 235 D HA 0.571 5.210 4.640 -0.001 0.000 0.250 235 D C -0.275 175.937 176.300 -0.145 0.000 1.164 235 D CA -0.120 53.924 54.000 0.073 0.000 0.870 235 D CB 1.951 42.697 40.800 -0.091 0.000 1.160 235 D HN 0.729 nan 8.370 nan 0.000 0.549 236 T N 0.617 115.032 114.554 -0.231 0.000 2.930 236 T HA 0.893 5.243 4.350 -0.001 0.000 0.290 236 T C -0.838 173.793 174.700 -0.115 0.000 1.052 236 T CA -0.779 61.263 62.100 -0.097 0.000 1.017 236 T CB 1.705 70.662 68.868 0.150 0.000 1.137 236 T HN 0.656 nan 8.240 nan 0.000 0.511 237 A N 2.744 125.585 122.820 0.036 0.000 2.480 237 A HA 0.625 4.944 4.320 -0.001 0.000 0.289 237 A C -0.757 176.670 177.584 -0.262 0.000 1.044 237 A CA -0.780 51.160 52.037 -0.162 0.000 0.761 237 A CB 1.304 20.201 19.000 -0.172 0.000 1.289 237 A HN 1.149 nan 8.150 nan 0.000 0.401 238 M N 3.102 122.288 119.600 -0.691 0.000 2.268 238 M HA 0.623 5.102 4.480 -0.001 0.000 0.344 238 M C 0.487 176.520 176.300 -0.444 0.000 1.106 238 M CA -0.148 54.724 55.300 -0.713 0.000 1.010 238 M CB 1.330 33.178 32.600 -1.252 0.000 1.649 238 M HN 0.906 nan 8.290 nan 0.000 0.443 239 G N 4.320 112.962 108.800 -0.262 0.000 2.335 239 G HA2 0.224 4.183 3.960 -0.001 0.000 0.268 239 G HA3 0.224 4.183 3.960 -0.001 0.000 0.268 239 G C 0.390 175.182 174.900 -0.179 0.000 1.228 239 G CA -0.530 44.477 45.100 -0.155 0.000 0.968 239 G HN 0.895 nan 8.290 nan 0.000 0.459 240 L N 2.741 123.869 121.223 -0.159 0.000 2.012 240 L HA -0.076 4.264 4.340 -0.001 0.000 0.210 240 L C 2.458 179.265 176.870 -0.105 0.000 1.073 240 L CA 2.143 56.881 54.840 -0.169 0.000 0.748 240 L CB -0.402 41.565 42.059 -0.153 0.000 0.891 240 L HN 0.570 nan 8.230 nan 0.000 0.431 241 E N -0.403 119.784 120.200 -0.021 0.000 2.110 241 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 241 E C 2.295 178.880 176.600 -0.025 0.000 0.988 241 E CA 1.349 57.771 56.400 0.037 0.000 0.804 241 E CB -0.206 29.624 29.700 0.216 0.000 0.745 241 E HN 0.468 nan 8.360 nan 0.000 0.458 242 R N -0.113 120.343 120.500 -0.073 0.000 2.066 242 R HA -0.032 4.308 4.340 -0.001 0.000 0.232 242 R C 2.301 178.538 176.300 -0.105 0.000 1.131 242 R CA 1.073 57.119 56.100 -0.091 0.000 0.955 242 R CB -0.384 29.845 30.300 -0.119 0.000 0.851 242 R HN 0.150 nan 8.270 nan 0.000 0.432 243 I N 1.013 121.487 120.570 -0.159 0.000 2.394 243 I HA -0.123 4.047 4.170 -0.001 0.000 0.251 243 I C 2.060 178.014 176.117 -0.272 0.000 1.136 243 I CA 0.938 62.102 61.300 -0.228 0.000 1.425 243 I CB -0.224 37.634 38.000 -0.238 0.000 1.079 243 I HN 0.111 nan 8.210 nan 0.000 0.425 244 A N 0.493 123.189 122.820 -0.207 0.000 1.933 244 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 244 A C 2.512 179.999 177.584 -0.161 0.000 1.175 244 A CA 1.769 53.692 52.037 -0.190 0.000 0.628 244 A CB -1.245 17.684 19.000 -0.118 0.000 0.814 244 A HN 0.509 nan 8.150 nan 0.000 0.444 245 A N -0.497 122.262 122.820 -0.102 0.000 1.902 245 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 245 A C 2.239 179.781 177.584 -0.070 0.000 1.181 245 A CA 1.830 53.842 52.037 -0.042 0.000 0.623 245 A CB -0.987 18.019 19.000 0.010 0.000 0.818 245 A HN 0.400 nan 8.150 nan 0.000 0.443 246 V N 0.093 119.901 119.914 -0.176 0.000 2.255 246 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 246 V C 2.541 178.339 176.094 -0.493 0.000 1.051 246 V CA 2.073 64.113 62.300 -0.434 0.000 1.018 246 V CB -0.792 30.581 31.823 -0.749 0.000 0.641 246 V HN 0.567 nan 8.190 nan 0.000 0.445 247 L N -0.636 120.300 121.223 -0.478 0.000 2.217 247 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 247 L C 2.303 178.805 176.870 -0.613 0.000 1.107 247 L CA 1.254 55.768 54.840 -0.544 0.000 0.783 247 L CB -0.387 41.370 42.059 -0.503 0.000 0.919 247 L HN 0.396 nan 8.230 nan 0.000 0.442 248 Q N -1.158 118.402 119.800 -0.401 0.000 2.320 248 Q HA 0.041 4.381 4.340 -0.001 0.000 0.201 248 Q C -0.395 175.541 176.000 -0.107 0.000 0.910 248 Q CA -0.130 55.539 55.803 -0.224 0.000 0.946 248 Q CB 0.343 29.024 28.738 -0.093 0.000 1.062 248 Q HN 0.418 nan 8.270 nan 0.000 0.503 249 H N -1.484 117.564 119.070 -0.036 0.000 2.839 249 H HA -0.128 4.428 4.556 -0.001 0.000 0.298 249 H C -0.157 175.190 175.328 0.032 0.000 1.224 249 H CA 0.888 56.935 56.048 -0.002 0.000 1.144 249 H CB -2.505 27.251 29.762 -0.010 0.000 1.372 249 H HN 0.226 nan 8.280 nan 0.000 0.408 250 V N -3.371 116.605 119.914 0.103 0.000 3.158 250 V HA 0.471 4.590 4.120 -0.001 0.000 0.315 250 V C 0.797 176.970 176.094 0.132 0.000 1.148 250 V CA -0.390 61.970 62.300 0.100 0.000 1.042 250 V CB 2.238 34.097 31.823 0.060 0.000 1.101 250 V HN 0.160 nan 8.190 nan 0.000 0.448 251 N N -0.028 118.696 118.700 0.041 0.000 2.454 251 N HA 0.136 4.876 4.740 -0.001 0.000 0.177 251 N C 0.698 176.051 175.510 -0.262 0.000 1.049 251 N CA 0.494 53.453 53.050 -0.151 0.000 0.887 251 N CB 0.491 38.927 38.487 -0.085 0.000 1.095 251 N HN 0.698 nan 8.380 nan 0.000 0.446 252 S N 0.095 115.741 115.700 -0.091 0.000 2.525 252 S HA 0.249 4.719 4.470 -0.001 0.000 0.290 252 S C 0.641 175.211 174.600 -0.050 0.000 1.152 252 S CA -0.702 57.464 58.200 -0.058 0.000 1.072 252 S CB 0.818 64.043 63.200 0.041 0.000 1.027 252 S HN 0.064 nan 8.310 nan 0.000 0.500 253 N N 2.443 121.065 118.700 -0.129 0.000 2.192 253 N HA -0.100 4.640 4.740 -0.001 0.000 0.188 253 N C 0.670 176.067 175.510 -0.188 0.000 1.013 253 N CA 1.562 54.513 53.050 -0.164 0.000 0.863 253 N CB -0.497 37.826 38.487 -0.273 0.000 0.990 253 N HN 0.713 nan 8.380 nan 0.000 0.430 254 Y N 0.335 120.576 120.300 -0.097 0.000 2.578 254 Y HA 0.045 4.595 4.550 -0.001 0.000 0.297 254 Y C 1.082 177.011 175.900 0.049 0.000 1.176 254 Y CA 0.340 58.356 58.100 -0.140 0.000 1.315 254 Y CB 0.210 38.529 38.460 -0.234 0.000 1.031 254 Y HN 0.006 nan 8.280 nan 0.000 0.524 255 D N 0.275 120.762 120.400 0.146 0.000 2.349 255 D HA 0.096 4.736 4.640 -0.001 0.000 0.214 255 D C 0.818 177.179 176.300 0.101 0.000 1.063 255 D CA 0.163 54.232 54.000 0.115 0.000 0.847 255 D CB 0.071 40.916 40.800 0.074 0.000 0.933 255 D HN 0.385 nan 8.370 nan 0.000 0.513 256 I N -0.434 120.208 120.570 0.120 0.000 3.004 256 I HA 0.052 4.221 4.170 -0.001 0.000 0.287 256 I C 1.507 177.673 176.117 0.081 0.000 1.144 256 I CA -0.692 60.656 61.300 0.081 0.000 1.353 256 I CB 0.888 38.929 38.000 0.068 0.000 1.417 256 I HN -0.298 nan 8.210 nan 0.000 0.602 257 D N 3.379 123.797 120.400 0.029 0.000 2.133 257 D HA -0.311 4.329 4.640 -0.001 0.000 0.192 257 D C 1.895 178.194 176.300 -0.000 0.000 1.001 257 D CA 1.897 55.905 54.000 0.014 0.000 0.844 257 D CB -0.477 40.318 40.800 -0.009 0.000 0.944 257 D HN 0.782 nan 8.370 nan 0.000 0.447 258 L N -1.187 120.008 121.223 -0.046 0.000 1.990 258 L HA -0.177 4.163 4.340 -0.001 0.000 0.213 258 L C 2.603 179.375 176.870 -0.163 0.000 1.072 258 L CA 1.572 56.322 54.840 -0.151 0.000 0.755 258 L CB -0.328 41.569 42.059 -0.270 0.000 0.889 258 L HN -0.081 nan 8.230 nan 0.000 0.432 259 F N -0.550 119.402 119.950 0.002 0.000 2.293 259 F HA -0.067 4.459 4.527 -0.001 0.000 0.297 259 F C 2.633 178.471 175.800 0.064 0.000 1.089 259 F CA 0.670 58.699 58.000 0.047 0.000 1.377 259 F CB -0.101 38.946 39.000 0.078 0.000 1.051 259 F HN -0.054 nan 8.300 nan 0.000 0.511 260 R N -0.329 120.297 120.500 0.210 0.000 2.083 260 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 260 R C 2.063 178.416 176.300 0.087 0.000 1.137 260 R CA 1.998 58.177 56.100 0.132 0.000 0.951 260 R CB -0.948 29.405 30.300 0.088 0.000 0.851 260 R HN 0.181 nan 8.270 nan 0.000 0.434 261 T N 1.495 116.081 114.554 0.053 0.000 2.777 261 T HA -0.106 4.244 4.350 -0.001 0.000 0.266 261 T C 1.672 176.388 174.700 0.027 0.000 1.040 261 T CA 0.834 62.948 62.100 0.023 0.000 1.141 261 T CB -0.153 68.711 68.868 -0.007 0.000 0.868 261 T HN 0.035 nan 8.240 nan 0.000 0.444 262 L N 0.890 122.136 121.223 0.038 0.000 2.056 262 L HA 0.157 4.496 4.340 -0.001 0.000 0.207 262 L C 2.096 179.026 176.870 0.101 0.000 1.078 262 L CA 1.376 56.247 54.840 0.050 0.000 0.749 262 L CB -0.617 41.461 42.059 0.033 0.000 0.901 262 L HN 0.261 nan 8.230 nan 0.000 0.433 263 I N -1.099 119.558 120.570 0.144 0.000 2.315 263 I HA -0.315 3.854 4.170 -0.001 0.000 0.248 263 I C 2.434 178.585 176.117 0.058 0.000 1.117 263 I CA 0.985 62.353 61.300 0.113 0.000 1.404 263 I CB -0.218 37.854 38.000 0.121 0.000 1.071 263 I HN 0.390 nan 8.210 nan 0.000 0.419 264 Q N 0.482 120.311 119.800 0.048 0.000 2.084 264 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 264 Q C 2.479 178.489 176.000 0.016 0.000 0.978 264 Q CA 1.846 57.664 55.803 0.024 0.000 0.844 264 Q CB -0.288 28.462 28.738 0.020 0.000 0.898 264 Q HN 0.595 nan 8.270 nan 0.000 0.426 265 A N 0.188 123.020 122.820 0.021 0.000 1.933 265 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 265 A C 2.309 179.909 177.584 0.026 0.000 1.175 265 A CA 1.284 53.329 52.037 0.013 0.000 0.628 265 A CB -0.624 18.378 19.000 0.004 0.000 0.814 265 A HN 0.217 nan 8.150 nan 0.000 0.444 266 V N -0.109 119.834 119.914 0.048 0.000 2.295 266 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 266 V C 3.063 179.155 176.094 -0.002 0.000 1.049 266 V CA 1.923 64.258 62.300 0.059 0.000 1.024 266 V CB -1.278 30.593 31.823 0.080 0.000 0.648 266 V HN 0.613 nan 8.190 nan 0.000 0.447 267 A N -0.109 122.705 122.820 -0.010 0.000 1.908 267 A HA -0.297 4.022 4.320 -0.001 0.000 0.218 267 A C 2.345 179.908 177.584 -0.036 0.000 1.181 267 A CA 2.333 54.350 52.037 -0.033 0.000 0.627 267 A CB -0.529 18.459 19.000 -0.022 0.000 0.818 267 A HN 0.551 nan 8.150 nan 0.000 0.445 268 K N 0.009 120.398 120.400 -0.018 0.000 2.032 268 K HA -0.138 4.181 4.320 -0.001 0.000 0.209 268 K C 1.817 178.405 176.600 -0.020 0.000 1.048 268 K CA 2.030 58.306 56.287 -0.017 0.000 0.927 268 K CB -0.325 32.169 32.500 -0.010 0.000 0.712 268 K HN 0.465 nan 8.250 nan 0.000 0.441 269 V N -1.250 118.658 119.914 -0.011 0.000 2.951 269 V HA -0.048 4.072 4.120 -0.001 0.000 0.255 269 V C 1.908 177.973 176.094 -0.048 0.000 1.088 269 V CA 1.626 63.932 62.300 0.009 0.000 1.109 269 V CB -0.503 31.369 31.823 0.082 0.000 0.724 269 V HN 0.474 nan 8.190 nan 0.000 0.471 270 T N -3.228 111.239 114.554 -0.145 0.000 3.057 270 T HA 0.390 4.740 4.350 -0.001 0.000 0.254 270 T C 1.771 176.378 174.700 -0.155 0.000 1.094 270 T CA 0.919 62.854 62.100 -0.275 0.000 1.088 270 T CB 0.260 68.900 68.868 -0.380 0.000 0.934 270 T HN 1.556 nan 8.240 nan 0.000 0.497 271 G N 1.485 110.228 108.800 -0.094 0.000 2.143 271 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.249 271 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.249 271 G C 0.272 175.134 174.900 -0.064 0.000 0.981 271 G CA -0.049 45.012 45.100 -0.064 0.000 0.665 271 G HN 1.143 nan 8.290 nan 0.000 0.528 272 A N -0.340 122.434 122.820 -0.077 0.000 2.386 272 A HA 0.757 5.076 4.320 -0.001 0.000 0.248 272 A C 1.469 179.026 177.584 -0.046 0.000 1.082 272 A CA 1.351 53.349 52.037 -0.066 0.000 0.789 272 A CB 0.499 19.453 19.000 -0.078 0.000 1.025 272 A HN 1.415 nan 8.150 nan 0.000 0.490 273 T N -2.146 112.384 114.554 -0.040 0.000 2.964 273 T HA 0.123 4.472 4.350 -0.001 0.000 0.249 273 T C 0.196 174.879 174.700 -0.028 0.000 1.000 273 T CA 0.566 62.648 62.100 -0.030 0.000 0.992 273 T CB -0.153 68.699 68.868 -0.025 0.000 1.087 273 T HN 0.552 nan 8.240 nan 0.000 0.489 274 D N 1.790 122.169 120.400 -0.034 0.000 2.402 274 D HA 0.216 4.855 4.640 -0.001 0.000 0.235 274 D C 0.848 177.126 176.300 -0.037 0.000 1.226 274 D CA -0.546 53.434 54.000 -0.034 0.000 0.918 274 D CB 0.156 40.934 40.800 -0.038 0.000 1.043 274 D HN 0.277 nan 8.370 nan 0.000 0.506 275 L N 2.515 123.721 121.223 -0.029 0.000 2.622 275 L HA -0.055 4.284 4.340 -0.001 0.000 0.233 275 L C 1.845 178.693 176.870 -0.037 0.000 1.156 275 L CA 0.478 55.303 54.840 -0.026 0.000 0.866 275 L CB -0.305 41.748 42.059 -0.010 0.000 0.980 275 L HN 0.354 nan 8.230 nan 0.000 0.448 276 S N -2.803 112.870 115.700 -0.045 0.000 2.523 276 S HA 0.033 4.502 4.470 -0.001 0.000 0.217 276 S C 0.889 175.438 174.600 -0.085 0.000 0.996 276 S CA -0.522 57.643 58.200 -0.058 0.000 0.921 276 S CB -0.144 63.031 63.200 -0.043 0.000 0.829 276 S HN 0.352 nan 8.310 nan 0.000 0.495 277 N N 3.225 121.875 118.700 -0.083 0.000 2.454 277 N HA 0.009 4.749 4.740 -0.001 0.000 0.260 277 N C 1.064 176.489 175.510 -0.141 0.000 1.218 277 N CA 0.306 53.298 53.050 -0.097 0.000 0.904 277 N CB 1.078 39.519 38.487 -0.078 0.000 1.065 277 N HN 0.647 nan 8.380 nan 0.000 0.462 278 K N 1.576 121.874 120.400 -0.169 0.000 2.280 278 K HA -0.048 4.272 4.320 -0.001 0.000 0.202 278 K C 1.383 177.819 176.600 -0.273 0.000 1.047 278 K CA 1.133 57.267 56.287 -0.254 0.000 0.942 278 K CB 0.032 32.357 32.500 -0.292 0.000 0.739 278 K HN 0.264 nan 8.250 nan 0.000 0.457 279 S N 1.252 116.854 115.700 -0.163 0.000 2.399 279 S HA -0.002 4.467 4.470 -0.001 0.000 0.231 279 S C 1.746 176.236 174.600 -0.183 0.000 1.022 279 S CA 1.002 59.122 58.200 -0.134 0.000 0.983 279 S CB -0.269 62.984 63.200 0.088 0.000 0.803 279 S HN 0.263 nan 8.310 nan 0.000 0.480 280 L N 0.843 121.978 121.223 -0.147 0.000 2.046 280 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 280 L C 2.680 179.468 176.870 -0.137 0.000 1.077 280 L CA 1.235 56.011 54.840 -0.107 0.000 0.747 280 L CB -0.394 41.616 42.059 -0.081 0.000 0.896 280 L HN 0.224 nan 8.230 nan 0.000 0.432 281 R N -0.704 119.625 120.500 -0.284 0.000 2.075 281 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 281 R C 2.251 178.329 176.300 -0.371 0.000 1.126 281 R CA 1.082 56.893 56.100 -0.481 0.000 0.963 281 R CB -0.480 29.242 30.300 -0.963 0.000 0.858 281 R HN 0.182 nan 8.270 nan 0.000 0.435 282 V N 1.622 121.276 119.914 -0.433 0.000 2.343 282 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 282 V C 2.278 178.090 176.094 -0.471 0.000 1.051 282 V CA 1.744 63.711 62.300 -0.555 0.000 1.036 282 V CB -0.376 30.888 31.823 -0.932 0.000 0.654 282 V HN 0.267 nan 8.190 nan 0.000 0.451 283 I N 0.339 120.767 120.570 -0.237 0.000 2.252 283 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 283 I C 2.690 178.952 176.117 0.242 0.000 1.102 283 I CA 1.354 62.693 61.300 0.065 0.000 1.385 283 I CB -0.638 37.473 38.000 0.185 0.000 1.064 283 I HN 0.282 nan 8.210 nan 0.000 0.414 284 A N 0.678 123.617 122.820 0.198 0.000 1.908 284 A HA -0.335 3.985 4.320 -0.001 0.000 0.218 284 A C 1.983 179.833 177.584 0.442 0.000 1.181 284 A CA 2.529 54.761 52.037 0.326 0.000 0.627 284 A CB -0.847 18.404 19.000 0.420 0.000 0.818 284 A HN 0.525 nan 8.150 nan 0.000 0.445 285 D N -1.894 118.766 120.400 0.433 0.000 2.117 285 D HA -0.186 4.454 4.640 -0.001 0.000 0.198 285 D C 1.753 178.351 176.300 0.496 0.000 0.982 285 D CA 1.427 55.729 54.000 0.503 0.000 0.828 285 D CB -0.130 40.964 40.800 0.490 0.000 0.967 285 D HN 0.519 nan 8.370 nan 0.000 0.464 286 H N -0.538 118.700 119.070 0.280 0.000 2.423 286 H HA 0.024 4.579 4.556 -0.001 0.000 0.297 286 H C 1.843 177.404 175.328 0.387 0.000 1.075 286 H CA 0.769 56.993 56.048 0.293 0.000 1.342 286 H CB -0.438 29.455 29.762 0.219 0.000 1.395 286 H HN 0.231 nan 8.280 nan 0.000 0.530 287 I N 0.956 121.821 120.570 0.492 0.000 2.361 287 I HA -0.216 3.954 4.170 -0.001 0.000 0.251 287 I C 2.113 178.224 176.117 -0.009 0.000 1.133 287 I CA 1.218 62.568 61.300 0.083 0.000 1.413 287 I CB -0.161 37.755 38.000 -0.140 0.000 1.073 287 I HN 0.063 nan 8.210 nan 0.000 0.424 288 R N 0.177 120.699 120.500 0.037 0.000 2.070 288 R HA -0.133 4.207 4.340 -0.001 0.000 0.233 288 R C 2.449 178.635 176.300 -0.190 0.000 1.137 288 R CA 1.933 57.927 56.100 -0.177 0.000 0.945 288 R CB -1.027 29.123 30.300 -0.250 0.000 0.845 288 R HN 0.558 nan 8.270 nan 0.000 0.430 289 S N 0.728 116.470 115.700 0.071 0.000 2.356 289 S HA -0.166 4.304 4.470 -0.001 0.000 0.223 289 S C 2.448 177.083 174.600 0.058 0.000 1.032 289 S CA 1.353 59.639 58.200 0.143 0.000 1.005 289 S CB -0.809 62.492 63.200 0.170 0.000 0.867 289 S HN 0.346 nan 8.310 nan 0.000 0.449 290 C N 2.304 121.649 119.300 0.074 0.000 2.436 290 C HA 0.174 4.633 4.460 -0.001 0.000 0.277 290 C C 3.397 178.374 174.990 -0.023 0.000 1.241 290 C CA 0.642 59.696 59.018 0.059 0.000 1.721 290 C CB -1.734 26.140 27.740 0.223 0.000 2.043 290 C HN 0.755 nan 8.230 nan 0.000 0.472 291 A N -0.303 122.456 122.820 -0.102 0.000 1.902 291 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 291 A C 1.881 179.325 177.584 -0.232 0.000 1.181 291 A CA 1.537 53.444 52.037 -0.216 0.000 0.623 291 A CB -0.815 17.982 19.000 -0.338 0.000 0.818 291 A HN 0.523 nan 8.150 nan 0.000 0.443 292 F N -0.125 119.700 119.950 -0.209 0.000 2.186 292 F HA -0.040 4.487 4.527 -0.001 0.000 0.299 292 F C 2.094 177.852 175.800 -0.070 0.000 1.090 292 F CA 1.115 59.031 58.000 -0.139 0.000 1.307 292 F CB -0.278 38.630 39.000 -0.154 0.000 1.019 292 F HN 0.093 nan 8.300 nan 0.000 0.489 293 L N -0.416 120.850 121.223 0.070 0.000 2.046 293 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 293 L C 2.290 179.157 176.870 -0.005 0.000 1.077 293 L CA 1.310 56.131 54.840 -0.031 0.000 0.747 293 L CB -0.609 41.349 42.059 -0.169 0.000 0.896 293 L HN 0.130 nan 8.230 nan 0.000 0.432 294 I N -0.248 120.310 120.570 -0.020 0.000 2.252 294 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 294 I C 2.773 178.873 176.117 -0.028 0.000 1.102 294 I CA 1.098 62.386 61.300 -0.020 0.000 1.385 294 I CB -0.492 37.484 38.000 -0.039 0.000 1.064 294 I HN 0.186 nan 8.210 nan 0.000 0.414 295 A N 0.161 122.943 122.820 -0.063 0.000 1.978 295 A HA -0.220 4.100 4.320 -0.001 0.000 0.220 295 A C 1.680 179.263 177.584 -0.003 0.000 1.170 295 A CA 1.917 53.914 52.037 -0.068 0.000 0.636 295 A CB -0.443 18.464 19.000 -0.154 0.000 0.810 295 A HN 0.338 nan 8.150 nan 0.000 0.448 296 D N -1.781 118.642 120.400 0.037 0.000 2.328 296 D HA 0.327 4.966 4.640 -0.001 0.000 0.221 296 D C 1.241 177.582 176.300 0.069 0.000 1.072 296 D CA 1.072 55.112 54.000 0.067 0.000 0.850 296 D CB 0.328 41.188 40.800 0.100 0.000 0.922 296 D HN 0.575 nan 8.370 nan 0.000 0.516 297 G N -0.397 108.435 108.800 0.053 0.000 2.192 297 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.193 297 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.193 297 G C 0.297 175.241 174.900 0.074 0.000 0.999 297 G CA -0.076 45.060 45.100 0.060 0.000 0.659 297 G HN 0.225 nan 8.290 nan 0.000 0.503 298 V N 3.006 122.970 119.914 0.083 0.000 2.530 298 V HA 0.643 4.763 4.120 -0.001 0.000 0.282 298 V C 0.645 176.783 176.094 0.073 0.000 1.048 298 V CA 0.031 62.394 62.300 0.106 0.000 0.997 298 V CB 1.429 33.335 31.823 0.138 0.000 0.987 298 V HN 0.302 nan 8.190 nan 0.000 0.477 299 M N 5.739 125.386 119.600 0.078 0.000 2.456 299 M HA 0.489 4.968 4.480 -0.001 0.000 0.324 299 M C -2.667 173.678 176.300 0.075 0.000 1.124 299 M CA -2.721 52.616 55.300 0.060 0.000 0.959 299 M CB 1.502 34.131 32.600 0.048 0.000 1.692 299 M HN 0.292 nan 8.290 nan 0.000 0.444 300 P HA 0.158 nan 4.420 nan 0.000 0.266 300 P C -0.494 176.856 177.300 0.085 0.000 1.195 300 P CA 0.169 63.314 63.100 0.076 0.000 0.768 300 P CB 0.590 32.322 31.700 0.054 0.000 0.838 301 S N 1.513 117.286 115.700 0.121 0.000 2.724 301 S HA 0.366 4.836 4.470 -0.001 0.000 0.278 301 S C -0.237 174.466 174.600 0.171 0.000 1.190 301 S CA -0.741 57.526 58.200 0.111 0.000 0.860 301 S CB 0.702 63.955 63.200 0.088 0.000 1.206 301 S HN 0.218 nan 8.310 nan 0.000 0.507 302 N N 1.409 120.150 118.700 0.069 0.000 2.238 302 N HA 0.292 5.032 4.740 -0.001 0.000 0.222 302 N C -0.986 174.413 175.510 -0.185 0.000 1.133 302 N CA 0.151 53.148 53.050 -0.089 0.000 0.854 302 N CB 0.323 38.722 38.487 -0.147 0.000 1.041 302 N HN 0.750 nan 8.380 nan 0.000 0.510 303 E N -0.935 119.275 120.200 0.016 0.000 2.356 303 E HA 0.466 4.816 4.350 -0.001 0.000 0.275 303 E C 0.262 176.928 176.600 0.110 0.000 0.904 303 E CA -0.832 55.584 56.400 0.026 0.000 0.757 303 E CB 1.105 30.806 29.700 0.001 0.000 1.232 303 E HN -0.238 nan 8.360 nan 0.000 0.442 304 N N 1.121 119.880 118.700 0.098 0.000 1.149 304 N HA -0.341 4.399 4.740 -0.001 0.000 0.118 304 N C 1.093 176.660 175.510 0.095 0.000 0.756 304 N CA 1.840 54.931 53.050 0.068 0.000 0.861 304 N CB -0.775 37.725 38.487 0.021 0.000 1.099 304 N HN 0.759 nan 8.380 nan 0.000 0.597 305 R N 0.791 121.320 120.500 0.049 0.000 2.091 305 R HA -0.073 4.266 4.340 -0.001 0.000 0.238 305 R C 2.335 178.795 176.300 0.267 0.000 1.136 305 R CA 1.779 57.955 56.100 0.126 0.000 0.959 305 R CB -0.814 29.573 30.300 0.145 0.000 0.856 305 R HN 0.686 nan 8.270 nan 0.000 0.437 306 G N -0.026 108.893 108.800 0.199 0.000 2.450 306 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.220 306 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.220 306 G C 1.170 176.201 174.900 0.219 0.000 1.130 306 G CA 0.527 45.738 45.100 0.186 0.000 0.760 306 G HN 0.311 nan 8.290 nan 0.000 0.557 307 Y N 1.124 121.475 120.300 0.086 0.000 2.286 307 Y HA 0.012 4.562 4.550 -0.001 0.000 0.293 307 Y C 2.788 178.739 175.900 0.085 0.000 1.124 307 Y CA 0.623 58.767 58.100 0.073 0.000 1.178 307 Y CB -0.214 38.291 38.460 0.075 0.000 1.010 307 Y HN 0.044 nan 8.280 nan 0.000 0.536 308 V N 0.191 120.167 119.914 0.103 0.000 2.343 308 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 308 V C 2.395 178.506 176.094 0.028 0.000 1.051 308 V CA 1.789 64.126 62.300 0.061 0.000 1.036 308 V CB -1.096 30.892 31.823 0.275 0.000 0.654 308 V HN 0.440 nan 8.190 nan 0.000 0.451 309 L N 0.697 121.981 121.223 0.102 0.000 2.017 309 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 309 L C 2.611 179.463 176.870 -0.029 0.000 1.073 309 L CA 2.405 57.266 54.840 0.034 0.000 0.745 309 L CB -0.789 41.312 42.059 0.070 0.000 0.894 309 L HN 0.266 nan 8.230 nan 0.000 0.432 310 R N -0.652 119.828 120.500 -0.033 0.000 2.091 310 R HA -0.194 4.146 4.340 -0.001 0.000 0.238 310 R C 2.453 178.621 176.300 -0.221 0.000 1.136 310 R CA 1.821 57.868 56.100 -0.088 0.000 0.959 310 R CB -0.239 30.061 30.300 -0.000 0.000 0.856 310 R HN 0.356 nan 8.270 nan 0.000 0.437 311 R N 0.082 120.387 120.500 -0.324 0.000 2.083 311 R HA -0.111 4.228 4.340 -0.001 0.000 0.237 311 R C 2.371 178.529 176.300 -0.237 0.000 1.137 311 R CA 2.054 57.943 56.100 -0.352 0.000 0.951 311 R CB -0.400 29.654 30.300 -0.411 0.000 0.851 311 R HN 0.320 nan 8.270 nan 0.000 0.434 312 I N 0.409 120.860 120.570 -0.199 0.000 2.252 312 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 312 I C 2.227 178.237 176.117 -0.178 0.000 1.102 312 I CA 1.246 62.402 61.300 -0.241 0.000 1.385 312 I CB -0.272 37.564 38.000 -0.274 0.000 1.064 312 I HN 0.131 nan 8.210 nan 0.000 0.414 313 I N 0.572 121.062 120.570 -0.132 0.000 2.163 313 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 313 I C 2.750 178.711 176.117 -0.259 0.000 1.085 313 I CA 1.542 62.748 61.300 -0.156 0.000 1.347 313 I CB -0.427 37.558 38.000 -0.026 0.000 1.044 313 I HN 0.155 nan 8.210 nan 0.000 0.408 314 R N 0.350 120.680 120.500 -0.282 0.000 2.092 314 R HA -0.100 4.240 4.340 -0.001 0.000 0.231 314 R C 2.443 178.649 176.300 -0.158 0.000 1.119 314 R CA 1.030 56.889 56.100 -0.402 0.000 0.970 314 R CB -0.286 29.433 30.300 -0.968 0.000 0.864 314 R HN 0.365 nan 8.270 nan 0.000 0.440 315 R N 0.349 120.786 120.500 -0.104 0.000 2.096 315 R HA -0.066 4.274 4.340 -0.001 0.000 0.235 315 R C 2.328 178.749 176.300 0.202 0.000 1.127 315 R CA 1.361 57.506 56.100 0.076 0.000 0.968 315 R CB -0.295 30.099 30.300 0.157 0.000 0.861 315 R HN 0.193 nan 8.270 nan 0.000 0.440 316 A N 0.549 123.427 122.820 0.097 0.000 1.898 316 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 316 A C 2.317 179.895 177.584 -0.011 0.000 1.181 316 A CA 1.313 53.323 52.037 -0.046 0.000 0.620 316 A CB -0.505 18.158 19.000 -0.561 0.000 0.819 316 A HN 0.115 nan 8.150 nan 0.000 0.442 317 V N 0.282 120.132 119.914 -0.106 0.000 2.343 317 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 317 V C 2.737 178.967 176.094 0.227 0.000 1.051 317 V CA 2.089 64.464 62.300 0.125 0.000 1.036 317 V CB -0.841 31.057 31.823 0.125 0.000 0.654 317 V HN 0.544 nan 8.190 nan 0.000 0.451 318 R N -0.463 120.127 120.500 0.151 0.000 2.083 318 R HA -0.173 4.167 4.340 -0.001 0.000 0.237 318 R C 2.285 178.569 176.300 -0.027 0.000 1.137 318 R CA 1.845 57.967 56.100 0.036 0.000 0.951 318 R CB -0.763 29.515 30.300 -0.037 0.000 0.851 318 R HN 0.610 nan 8.270 nan 0.000 0.434 319 H N -1.243 117.838 119.070 0.019 0.000 2.387 319 H HA -0.078 4.478 4.556 -0.001 0.000 0.299 319 H C 1.849 177.147 175.328 -0.051 0.000 1.090 319 H CA 1.527 57.560 56.048 -0.026 0.000 1.332 319 H CB -0.194 29.534 29.762 -0.057 0.000 1.386 319 H HN 0.411 nan 8.280 nan 0.000 0.516 320 G N 0.998 109.866 108.800 0.114 0.000 2.422 320 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.218 320 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.218 320 G C 1.690 176.492 174.900 -0.164 0.000 1.146 320 G CA 0.638 45.599 45.100 -0.233 0.000 0.769 320 G HN 0.409 nan 8.290 nan 0.000 0.547 321 N N 0.416 119.110 118.700 -0.011 0.000 2.120 321 N HA -0.097 4.643 4.740 -0.001 0.000 0.188 321 N C 2.202 177.675 175.510 -0.061 0.000 1.024 321 N CA 1.413 54.446 53.050 -0.029 0.000 0.852 321 N CB -0.270 38.208 38.487 -0.016 0.000 1.003 321 N HN 0.365 nan 8.380 nan 0.000 0.424 322 M N 0.490 120.047 119.600 -0.072 0.000 2.213 322 M HA -0.065 4.415 4.480 -0.001 0.000 0.263 322 M C 1.725 177.982 176.300 -0.072 0.000 1.062 322 M CA 1.081 56.336 55.300 -0.075 0.000 1.105 322 M CB 0.106 32.648 32.600 -0.097 0.000 1.385 322 M HN 0.147 nan 8.290 nan 0.000 0.417 323 L N -0.557 120.612 121.223 -0.090 0.000 2.478 323 L HA 0.092 4.432 4.340 -0.001 0.000 0.223 323 L C 1.199 178.005 176.870 -0.108 0.000 1.140 323 L CA 0.608 55.386 54.840 -0.104 0.000 0.842 323 L CB -0.346 41.627 42.059 -0.143 0.000 0.953 323 L HN 0.661 nan 8.230 nan 0.000 0.452 324 G N 0.080 108.817 108.800 -0.105 0.000 2.141 324 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.195 324 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.195 324 G C 0.274 175.118 174.900 -0.094 0.000 1.012 324 G CA -0.198 44.853 45.100 -0.082 0.000 0.696 324 G HN 0.435 nan 8.290 nan 0.000 0.508 325 A N -0.500 122.233 122.820 -0.145 0.000 2.524 325 A HA 0.626 4.945 4.320 -0.001 0.000 0.250 325 A C 1.244 178.815 177.584 -0.021 0.000 1.078 325 A CA 1.196 53.151 52.037 -0.137 0.000 0.761 325 A CB 0.365 19.187 19.000 -0.297 0.000 1.012 325 A HN 0.354 nan 8.150 nan 0.000 0.500 326 K N 0.538 120.941 120.400 0.004 0.000 2.323 326 K HA 0.077 4.397 4.320 -0.001 0.000 0.197 326 K C 0.512 177.151 176.600 0.066 0.000 1.043 326 K CA 1.363 57.666 56.287 0.027 0.000 0.997 326 K CB 0.288 32.797 32.500 0.016 0.000 0.807 326 K HN 0.934 nan 8.250 nan 0.000 0.497 327 E N -1.667 118.596 120.200 0.106 0.000 2.446 327 E HA 0.295 4.645 4.350 -0.001 0.000 0.276 327 E C -1.077 175.670 176.600 0.246 0.000 0.969 327 E CA -1.007 55.480 56.400 0.146 0.000 0.800 327 E CB 0.769 30.540 29.700 0.118 0.000 1.341 327 E HN -0.244 nan 8.360 nan 0.000 0.460 328 T N 1.716 116.414 114.554 0.240 0.000 2.822 328 T HA 0.046 4.395 4.350 -0.001 0.000 0.288 328 T C 0.083 174.970 174.700 0.312 0.000 0.991 328 T CA 0.623 62.897 62.100 0.289 0.000 1.176 328 T CB -0.377 68.670 68.868 0.300 0.000 0.951 328 T HN 0.516 nan 8.240 nan 0.000 0.526 329 F N 0.751 120.790 119.950 0.147 0.000 2.729 329 F HA 0.392 4.918 4.527 -0.001 0.000 0.304 329 F C 1.459 177.263 175.800 0.007 0.000 1.008 329 F CA -0.619 57.387 58.000 0.010 0.000 1.188 329 F CB -0.389 38.639 39.000 0.047 0.000 0.980 329 F HN 0.441 nan 8.300 nan 0.000 0.627 330 F N 2.562 121.903 119.950 -1.015 0.000 2.126 330 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 330 F C 2.583 178.239 175.800 -0.240 0.000 1.096 330 F CA 1.844 59.427 58.000 -0.695 0.000 1.255 330 F CB -0.977 37.619 39.000 -0.672 0.000 0.997 330 F HN 0.268 nan 8.300 nan 0.000 0.479 331 Y N -0.204 119.982 120.300 -0.191 0.000 2.403 331 Y HA -0.045 4.505 4.550 -0.001 0.000 0.291 331 Y C 1.819 177.626 175.900 -0.157 0.000 1.143 331 Y CA 1.198 59.177 58.100 -0.201 0.000 1.257 331 Y CB -1.311 37.086 38.460 -0.105 0.000 0.984 331 Y HN -0.024 nan 8.280 nan 0.000 0.550 332 K N 0.754 120.672 120.400 -0.803 0.000 2.504 332 K HA 0.067 4.387 4.320 -0.001 0.000 0.195 332 K C 1.284 177.728 176.600 -0.260 0.000 1.036 332 K CA 0.776 56.722 56.287 -0.568 0.000 0.984 332 K CB -0.077 32.113 32.500 -0.518 0.000 0.788 332 K HN 0.452 nan 8.250 nan 0.000 0.488 333 L N 0.075 121.152 121.223 -0.244 0.000 2.567 333 L HA -0.015 4.325 4.340 -0.001 0.000 0.225 333 L C 1.802 178.552 176.870 -0.200 0.000 1.119 333 L CA -0.050 54.685 54.840 -0.176 0.000 0.871 333 L CB 0.099 42.070 42.059 -0.146 0.000 1.036 333 L HN -0.085 nan 8.230 nan 0.000 0.459 334 V N 0.418 120.197 119.914 -0.224 0.000 2.343 334 V HA -0.191 3.928 4.120 -0.001 0.000 0.247 334 V C 2.610 178.606 176.094 -0.163 0.000 1.051 334 V CA 2.096 64.270 62.300 -0.211 0.000 1.036 334 V CB -1.119 30.593 31.823 -0.184 0.000 0.654 334 V HN 0.563 nan 8.190 nan 0.000 0.451 335 G N 0.715 109.440 108.800 -0.124 0.000 2.511 335 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 335 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 335 G C -0.151 174.694 174.900 -0.091 0.000 1.218 335 G CA 1.202 46.245 45.100 -0.096 0.000 0.788 335 G HN 0.504 nan 8.290 nan 0.000 0.560 336 P HA -0.109 nan 4.420 nan 0.000 0.217 336 P C 1.998 179.247 177.300 -0.085 0.000 1.151 336 P CA 0.688 63.745 63.100 -0.072 0.000 0.849 336 P CB -0.098 31.566 31.700 -0.060 0.000 0.787 337 L N -0.776 120.380 121.223 -0.112 0.000 2.027 337 L HA -0.108 4.232 4.340 -0.001 0.000 0.206 337 L C 2.212 179.014 176.870 -0.112 0.000 1.074 337 L CA 1.675 56.441 54.840 -0.124 0.000 0.745 337 L CB -1.251 40.709 42.059 -0.165 0.000 0.898 337 L HN -0.134 nan 8.230 nan 0.000 0.433 338 I N -0.081 120.410 120.570 -0.131 0.000 2.194 338 I HA -0.323 3.846 4.170 -0.001 0.000 0.246 338 I C 1.902 177.979 176.117 -0.068 0.000 1.093 338 I CA 1.492 62.726 61.300 -0.110 0.000 1.355 338 I CB -0.575 37.354 38.000 -0.118 0.000 1.046 338 I HN 0.302 nan 8.210 nan 0.000 0.413 339 D N 0.154 120.515 120.400 -0.066 0.000 2.218 339 D HA -0.116 4.523 4.640 -0.001 0.000 0.204 339 D C 2.059 178.331 176.300 -0.047 0.000 0.976 339 D CA 1.444 55.414 54.000 -0.050 0.000 0.853 339 D CB -0.028 40.744 40.800 -0.047 0.000 0.939 339 D HN 0.405 nan 8.370 nan 0.000 0.481 340 V N -2.863 117.015 119.914 -0.060 0.000 3.660 340 V HA 0.140 4.260 4.120 -0.001 0.000 0.276 340 V C 1.628 177.685 176.094 -0.061 0.000 1.317 340 V CA 0.148 62.407 62.300 -0.069 0.000 1.097 340 V CB 0.162 31.922 31.823 -0.104 0.000 0.863 340 V HN -0.071 nan 8.190 nan 0.000 0.438 341 M N 1.055 120.636 119.600 -0.030 0.000 2.509 341 M HA 0.375 4.854 4.480 -0.001 0.000 0.250 341 M C 1.618 177.932 176.300 0.024 0.000 1.132 341 M CA 0.922 56.232 55.300 0.016 0.000 1.080 341 M CB -0.732 31.939 32.600 0.118 0.000 1.408 341 M HN 0.668 nan 8.290 nan 0.000 0.484 342 G N 1.391 110.194 108.800 0.006 0.000 2.582 342 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.288 342 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.288 342 G C 0.875 175.789 174.900 0.025 0.000 1.247 342 G CA 1.283 46.389 45.100 0.009 0.000 0.972 342 G HN 0.485 nan 8.290 nan 0.000 0.557 343 S N -0.031 115.684 115.700 0.026 0.000 2.447 343 S HA 0.244 4.713 4.470 -0.001 0.000 0.233 343 S C 2.484 177.119 174.600 0.058 0.000 1.006 343 S CA 1.697 59.917 58.200 0.034 0.000 0.957 343 S CB -0.316 62.900 63.200 0.027 0.000 0.773 343 S HN 2.054 nan 8.310 nan 0.000 0.507 344 A N 1.178 124.040 122.820 0.070 0.000 2.209 344 A HA 0.399 4.719 4.320 -0.001 0.000 0.212 344 A C 1.953 179.681 177.584 0.240 0.000 1.158 344 A CA 0.849 52.951 52.037 0.109 0.000 0.742 344 A CB -0.912 18.125 19.000 0.063 0.000 0.790 344 A HN 0.645 nan 8.150 nan 0.000 0.472 345 G N -1.102 107.816 108.800 0.197 0.000 3.233 345 G HA2 0.205 4.165 3.960 -0.001 0.000 0.234 345 G HA3 0.205 4.165 3.960 -0.001 0.000 0.234 345 G C 0.876 175.799 174.900 0.038 0.000 1.137 345 G CA 0.331 45.541 45.100 0.184 0.000 0.763 345 G HN 0.577 nan 8.290 nan 0.000 0.549 346 E N 0.915 121.150 120.200 0.057 0.000 2.086 346 E HA -0.173 4.177 4.350 -0.001 0.000 0.200 346 E C 1.536 178.131 176.600 -0.009 0.000 1.012 346 E CA 1.406 57.816 56.400 0.016 0.000 0.812 346 E CB 0.078 29.795 29.700 0.029 0.000 0.743 346 E HN 0.253 nan 8.360 nan 0.000 0.453 347 D N 0.259 120.669 120.400 0.017 0.000 2.178 347 D HA -0.117 4.523 4.640 -0.001 0.000 0.202 347 D C 1.948 178.187 176.300 -0.101 0.000 0.974 347 D CA 0.526 54.520 54.000 -0.011 0.000 0.841 347 D CB -0.045 40.784 40.800 0.049 0.000 0.953 347 D HN 0.086 nan 8.370 nan 0.000 0.478 348 L N 1.278 122.372 121.223 -0.216 0.000 2.072 348 L HA -0.054 4.286 4.340 -0.001 0.000 0.205 348 L C 2.092 178.826 176.870 -0.226 0.000 1.079 348 L CA 1.655 56.279 54.840 -0.360 0.000 0.752 348 L CB -0.411 41.205 42.059 -0.739 0.000 0.906 348 L HN -0.202 nan 8.230 nan 0.000 0.436 349 K N -0.421 119.880 120.400 -0.164 0.000 2.057 349 K HA -0.255 4.065 4.320 -0.001 0.000 0.207 349 K C 2.423 178.972 176.600 -0.084 0.000 1.049 349 K CA 1.594 57.814 56.287 -0.111 0.000 0.931 349 K CB -0.214 32.240 32.500 -0.076 0.000 0.714 349 K HN 0.280 nan 8.250 nan 0.000 0.440 350 R N 0.535 120.992 120.500 -0.070 0.000 2.127 350 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 350 R C 0.935 177.201 176.300 -0.057 0.000 1.134 350 R CA 1.796 57.865 56.100 -0.052 0.000 0.975 350 R CB 0.090 30.367 30.300 -0.038 0.000 0.865 350 R HN 0.313 nan 8.270 nan 0.000 0.447 351 Q N -0.492 119.261 119.800 -0.078 0.000 2.186 351 Q HA 0.029 4.368 4.340 -0.001 0.000 0.241 351 Q C 0.877 176.823 176.000 -0.090 0.000 0.849 351 Q CA -0.281 55.477 55.803 -0.075 0.000 1.053 351 Q CB 1.114 29.807 28.738 -0.074 0.000 1.146 351 Q HN 0.372 nan 8.270 nan 0.000 0.475 352 Q N 1.035 120.780 119.800 -0.093 0.000 2.045 352 Q HA -0.271 4.069 4.340 -0.001 0.000 0.206 352 Q C 1.861 177.819 176.000 -0.071 0.000 0.991 352 Q CA 2.117 57.862 55.803 -0.097 0.000 0.851 352 Q CB -0.058 28.630 28.738 -0.084 0.000 0.911 352 Q HN 0.503 nan 8.270 nan 0.000 0.418 353 A N 0.679 123.467 122.820 -0.053 0.000 1.883 353 A HA -0.297 4.023 4.320 -0.001 0.000 0.217 353 A C 2.042 179.598 177.584 -0.048 0.000 1.186 353 A CA 1.863 53.875 52.037 -0.041 0.000 0.624 353 A CB -0.929 18.050 19.000 -0.034 0.000 0.822 353 A HN 0.686 nan 8.150 nan 0.000 0.444 354 Q N -0.220 119.550 119.800 -0.050 0.000 2.050 354 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 354 Q C 1.986 177.954 176.000 -0.055 0.000 0.980 354 Q CA 2.104 57.878 55.803 -0.048 0.000 0.840 354 Q CB -0.233 28.480 28.738 -0.042 0.000 0.898 354 Q HN 0.407 nan 8.270 nan 0.000 0.424 355 V N 1.333 121.205 119.914 -0.071 0.000 2.343 355 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 355 V C 2.052 178.104 176.094 -0.069 0.000 1.051 355 V CA 2.224 64.473 62.300 -0.084 0.000 1.036 355 V CB -0.623 31.119 31.823 -0.135 0.000 0.654 355 V HN 0.410 nan 8.190 nan 0.000 0.451 356 E N -0.319 119.849 120.200 -0.054 0.000 2.085 356 E HA -0.315 4.034 4.350 -0.001 0.000 0.194 356 E C 2.289 178.852 176.600 -0.062 0.000 0.994 356 E CA 1.566 57.965 56.400 -0.002 0.000 0.801 356 E CB -0.168 29.563 29.700 0.052 0.000 0.743 356 E HN 0.487 nan 8.360 nan 0.000 0.453 357 Q N 0.654 120.402 119.800 -0.087 0.000 2.079 357 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 357 Q C 2.082 178.033 176.000 -0.081 0.000 0.974 357 Q CA 1.194 56.928 55.803 -0.116 0.000 0.840 357 Q CB -0.189 28.497 28.738 -0.086 0.000 0.898 357 Q HN 0.125 nan 8.270 nan 0.000 0.430 358 V N 0.410 120.295 119.914 -0.048 0.000 2.287 358 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 358 V C 2.296 178.390 176.094 0.000 0.000 1.053 358 V CA 1.800 64.088 62.300 -0.021 0.000 1.027 358 V CB -0.586 31.229 31.823 -0.012 0.000 0.646 358 V HN 0.365 nan 8.190 nan 0.000 0.447 359 L N -0.415 120.813 121.223 0.008 0.000 2.093 359 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 359 L C 2.563 179.481 176.870 0.080 0.000 1.085 359 L CA 1.687 56.572 54.840 0.074 0.000 0.755 359 L CB -0.561 41.529 42.059 0.051 0.000 0.904 359 L HN 0.312 nan 8.230 nan 0.000 0.435 360 K N -0.151 120.232 120.400 -0.029 0.000 2.026 360 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 360 K C 2.046 178.607 176.600 -0.065 0.000 1.048 360 K CA 1.884 58.082 56.287 -0.148 0.000 0.929 360 K CB -0.049 32.119 32.500 -0.553 0.000 0.713 360 K HN 0.151 nan 8.250 nan 0.000 0.439 361 T N 0.835 115.353 114.554 -0.059 0.000 2.720 361 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 361 T C 1.625 176.341 174.700 0.026 0.000 1.037 361 T CA 1.791 63.879 62.100 -0.020 0.000 1.144 361 T CB -0.262 68.593 68.868 -0.020 0.000 0.864 361 T HN 0.361 nan 8.240 nan 0.000 0.444 362 E N 1.269 121.494 120.200 0.042 0.000 2.077 362 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 362 E C 2.122 178.786 176.600 0.107 0.000 0.989 362 E CA 1.511 57.951 56.400 0.066 0.000 0.800 362 E CB -0.198 29.538 29.700 0.059 0.000 0.746 362 E HN 0.632 nan 8.360 nan 0.000 0.452 363 E N 0.040 120.306 120.200 0.110 0.000 2.072 363 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 363 E C 1.901 178.582 176.600 0.135 0.000 0.985 363 E CA 1.272 57.753 56.400 0.135 0.000 0.801 363 E CB -0.066 29.690 29.700 0.094 0.000 0.750 363 E HN 0.361 nan 8.360 nan 0.000 0.452 364 E N 0.085 120.340 120.200 0.091 0.000 2.085 364 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 364 E C 2.128 178.780 176.600 0.087 0.000 0.994 364 E CA 1.358 57.801 56.400 0.072 0.000 0.801 364 E CB -0.070 29.651 29.700 0.035 0.000 0.743 364 E HN 0.171 nan 8.360 nan 0.000 0.453 365 Q N 0.257 120.118 119.800 0.102 0.000 2.084 365 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 365 Q C 1.785 177.908 176.000 0.205 0.000 0.978 365 Q CA 1.424 57.300 55.803 0.121 0.000 0.844 365 Q CB -0.353 28.446 28.738 0.102 0.000 0.898 365 Q HN 0.279 nan 8.270 nan 0.000 0.426 366 F N 0.281 120.256 119.950 0.043 0.000 2.259 366 F HA 0.161 4.687 4.527 -0.001 0.000 0.298 366 F C 1.893 177.742 175.800 0.082 0.000 1.088 366 F CA 0.887 58.922 58.000 0.058 0.000 1.358 366 F CB -0.843 38.169 39.000 0.021 0.000 1.040 366 F HN 0.165 nan 8.300 nan 0.000 0.505 367 A N 0.531 123.364 122.820 0.021 0.000 2.070 367 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 367 A C 2.283 179.846 177.584 -0.034 0.000 1.159 367 A CA 1.289 53.285 52.037 -0.069 0.000 0.656 367 A CB -0.730 18.277 19.000 0.012 0.000 0.800 367 A HN 0.448 nan 8.150 nan 0.000 0.453 368 R N -0.710 119.806 120.500 0.026 0.000 2.193 368 R HA -0.086 4.254 4.340 -0.001 0.000 0.229 368 R C 1.611 177.941 176.300 0.050 0.000 1.110 368 R CA 1.702 57.826 56.100 0.041 0.000 0.988 368 R CB -0.253 30.082 30.300 0.058 0.000 0.871 368 R HN 0.734 nan 8.270 nan 0.000 0.458 369 T N -3.516 111.073 114.554 0.057 0.000 3.009 369 T HA 0.105 4.455 4.350 -0.001 0.000 0.267 369 T C 1.388 176.164 174.700 0.127 0.000 0.942 369 T CA -0.417 61.778 62.100 0.158 0.000 0.883 369 T CB 0.058 69.097 68.868 0.285 0.000 1.192 369 T HN 0.002 nan 8.240 nan 0.000 0.524 370 L N 2.300 123.408 121.223 -0.191 0.000 1.970 370 L HA 0.046 4.386 4.340 -0.001 0.000 0.212 370 L C 2.336 179.198 176.870 -0.014 0.000 1.071 370 L CA 2.090 56.742 54.840 -0.315 0.000 0.751 370 L CB -0.791 40.811 42.059 -0.762 0.000 0.889 370 L HN 0.277 nan 8.230 nan 0.000 0.432 371 E N -0.844 119.325 120.200 -0.051 0.000 2.110 371 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 371 E C 2.233 178.819 176.600 -0.024 0.000 0.988 371 E CA 1.219 57.605 56.400 -0.022 0.000 0.804 371 E CB -0.108 29.579 29.700 -0.022 0.000 0.745 371 E HN 0.504 nan 8.360 nan 0.000 0.458 372 R N 0.010 120.509 120.500 -0.001 0.000 2.081 372 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 372 R C 2.512 178.643 176.300 -0.281 0.000 1.131 372 R CA 1.184 57.278 56.100 -0.009 0.000 0.960 372 R CB -0.493 29.908 30.300 0.168 0.000 0.856 372 R HN 0.180 nan 8.270 nan 0.000 0.436 373 G N 1.305 109.844 108.800 -0.434 0.000 2.402 373 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 373 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 373 G C 1.484 176.047 174.900 -0.562 0.000 1.162 373 G CA 0.331 44.760 45.100 -1.119 0.000 0.777 373 G HN 0.109 nan 8.290 nan 0.000 0.539 374 L N 0.618 121.785 121.223 -0.094 0.000 2.083 374 L HA -0.051 4.289 4.340 -0.001 0.000 0.209 374 L C 3.406 180.226 176.870 -0.083 0.000 1.083 374 L CA 0.900 55.743 54.840 0.006 0.000 0.752 374 L CB -0.389 41.704 42.059 0.057 0.000 0.899 374 L HN 0.316 nan 8.230 nan 0.000 0.433 375 A N 0.203 122.954 122.820 -0.114 0.000 1.877 375 A HA -0.243 4.077 4.320 -0.001 0.000 0.216 375 A C 2.209 179.717 177.584 -0.126 0.000 1.186 375 A CA 1.791 53.771 52.037 -0.096 0.000 0.620 375 A CB -0.737 18.218 19.000 -0.074 0.000 0.822 375 A HN 0.326 nan 8.150 nan 0.000 0.443 376 L N -0.701 120.387 121.223 -0.225 0.000 2.012 376 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 376 L C 2.245 179.018 176.870 -0.162 0.000 1.073 376 L CA 2.188 56.897 54.840 -0.218 0.000 0.748 376 L CB -0.646 41.183 42.059 -0.383 0.000 0.891 376 L HN 0.351 nan 8.230 nan 0.000 0.431 377 L N -0.341 120.771 121.223 -0.184 0.000 2.046 377 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 377 L C 2.085 178.928 176.870 -0.045 0.000 1.077 377 L CA 1.932 56.718 54.840 -0.089 0.000 0.747 377 L CB -1.109 40.926 42.059 -0.041 0.000 0.896 377 L HN 0.334 nan 8.230 nan 0.000 0.432 378 D N -0.232 120.140 120.400 -0.046 0.000 2.097 378 D HA -0.201 4.439 4.640 -0.001 0.000 0.195 378 D C 2.088 178.372 176.300 -0.027 0.000 0.989 378 D CA 1.552 55.535 54.000 -0.029 0.000 0.827 378 D CB -0.056 40.726 40.800 -0.029 0.000 0.966 378 D HN 0.517 nan 8.370 nan 0.000 0.456 379 E N 0.416 120.594 120.200 -0.037 0.000 2.097 379 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 379 E C 1.982 178.572 176.600 -0.017 0.000 1.000 379 E CA 0.839 57.223 56.400 -0.026 0.000 0.804 379 E CB 0.087 29.769 29.700 -0.030 0.000 0.740 379 E HN 0.258 nan 8.360 nan 0.000 0.454 380 E N 0.349 120.537 120.200 -0.021 0.000 2.107 380 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 380 E C 2.233 178.833 176.600 0.000 0.000 0.982 380 E CA 0.580 56.977 56.400 -0.007 0.000 0.809 380 E CB -0.016 29.681 29.700 -0.005 0.000 0.756 380 E HN 0.319 nan 8.360 nan 0.000 0.459 381 L N 0.368 121.589 121.223 -0.003 0.000 2.109 381 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 381 L C 2.486 179.356 176.870 0.000 0.000 1.086 381 L CA 0.847 55.688 54.840 0.002 0.000 0.760 381 L CB -0.439 41.621 42.059 0.002 0.000 0.910 381 L HN 0.027 nan 8.230 nan 0.000 0.437 382 A N 1.098 123.916 122.820 -0.004 0.000 1.978 382 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 382 A C 2.150 179.734 177.584 -0.001 0.000 1.170 382 A CA 2.000 54.035 52.037 -0.004 0.000 0.636 382 A CB -0.352 18.644 19.000 -0.006 0.000 0.810 382 A HN 0.563 nan 8.150 nan 0.000 0.448 383 K N -1.149 119.252 120.400 0.001 0.000 2.374 383 K HA 0.338 4.658 4.320 -0.001 0.000 0.202 383 K C 0.078 176.682 176.600 0.006 0.000 1.040 383 K CA -0.501 55.788 56.287 0.003 0.000 1.085 383 K CB -0.222 32.280 32.500 0.004 0.000 0.873 383 K HN 0.230 nan 8.250 nan 0.000 0.539 384 L N 2.463 123.690 121.223 0.007 0.000 2.455 384 L HA 0.127 4.466 4.340 -0.001 0.000 0.272 384 L C -0.450 176.425 176.870 0.009 0.000 1.174 384 L CA 0.426 55.272 54.840 0.010 0.000 0.869 384 L CB 1.397 43.463 42.059 0.012 0.000 1.130 384 L HN 0.208 nan 8.230 nan 0.000 0.474 385 S N 4.413 120.118 115.700 0.010 0.000 2.438 385 S HA 0.831 5.301 4.470 -0.001 0.000 0.316 385 S C -0.063 174.542 174.600 0.009 0.000 1.084 385 S CA 0.339 58.543 58.200 0.008 0.000 1.107 385 S CB -0.171 63.033 63.200 0.008 0.000 0.981 385 S HN 1.519 nan 8.310 nan 0.000 0.466 386 G N 4.140 112.945 108.800 0.007 0.000 2.422 386 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.607 386 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.607 386 G C -0.461 174.444 174.900 0.008 0.000 1.270 386 G CA 0.063 45.167 45.100 0.008 0.000 0.992 386 G HN 0.776 nan 8.290 nan 0.000 0.499 387 D N -1.068 119.337 120.400 0.008 0.000 2.440 387 D HA 0.326 4.966 4.640 -0.001 0.000 0.216 387 D C 0.576 176.882 176.300 0.010 0.000 1.150 387 D CA 0.648 54.652 54.000 0.007 0.000 0.832 387 D CB 0.422 41.225 40.800 0.004 0.000 0.992 387 D HN 0.532 nan 8.370 nan 0.000 0.502 388 T N 1.129 115.692 114.554 0.014 0.000 2.881 388 T HA 0.333 4.683 4.350 -0.001 0.000 0.291 388 T C -0.549 174.166 174.700 0.026 0.000 0.990 388 T CA -0.696 61.416 62.100 0.019 0.000 0.976 388 T CB 1.911 70.791 68.868 0.019 0.000 0.970 388 T HN 0.039 nan 8.240 nan 0.000 0.438 389 L N 5.265 126.507 121.223 0.031 0.000 2.455 389 L HA 0.259 4.598 4.340 -0.001 0.000 0.272 389 L C 0.499 177.402 176.870 0.056 0.000 1.174 389 L CA -0.172 54.693 54.840 0.042 0.000 0.869 389 L CB 0.297 42.383 42.059 0.045 0.000 1.130 389 L HN 0.643 nan 8.230 nan 0.000 0.474 390 D N 3.148 123.584 120.400 0.061 0.000 2.382 390 D HA 0.006 4.646 4.640 -0.001 0.000 0.240 390 D C 0.967 177.334 176.300 0.113 0.000 1.146 390 D CA 0.247 54.291 54.000 0.073 0.000 0.897 390 D CB 1.099 41.937 40.800 0.062 0.000 1.197 390 D HN 0.690 nan 8.370 nan 0.000 0.432 391 G N 0.970 109.844 108.800 0.124 0.000 2.432 391 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.219 391 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.219 391 G C 1.239 176.280 174.900 0.234 0.000 1.135 391 G CA 0.758 45.975 45.100 0.195 0.000 0.767 391 G HN 0.743 nan 8.290 nan 0.000 0.550 392 E N -0.037 120.259 120.200 0.160 0.000 2.072 392 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 392 E C 2.431 179.180 176.600 0.249 0.000 0.985 392 E CA 1.470 57.981 56.400 0.186 0.000 0.801 392 E CB -0.090 29.677 29.700 0.112 0.000 0.750 392 E HN 0.360 nan 8.360 nan 0.000 0.452 393 T N 0.517 115.183 114.554 0.186 0.000 2.777 393 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 393 T C 1.876 176.697 174.700 0.203 0.000 1.040 393 T CA 1.160 63.355 62.100 0.158 0.000 1.141 393 T CB -0.305 68.620 68.868 0.096 0.000 0.868 393 T HN 0.335 nan 8.240 nan 0.000 0.444 394 A N 1.175 124.143 122.820 0.248 0.000 1.908 394 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 394 A C 2.023 179.914 177.584 0.513 0.000 1.181 394 A CA 1.555 53.770 52.037 0.297 0.000 0.627 394 A CB -1.012 18.138 19.000 0.251 0.000 0.818 394 A HN 0.500 nan 8.150 nan 0.000 0.445 395 F N 0.337 120.566 119.950 0.464 0.000 2.186 395 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 395 F C 2.305 178.317 175.800 0.353 0.000 1.090 395 F CA 1.795 60.041 58.000 0.411 0.000 1.307 395 F CB -0.215 38.845 39.000 0.099 0.000 1.019 395 F HN 0.210 nan 8.300 nan 0.000 0.489 396 R N 0.344 120.989 120.500 0.241 0.000 2.081 396 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 396 R C 2.234 178.615 176.300 0.135 0.000 1.131 396 R CA 1.760 57.930 56.100 0.117 0.000 0.960 396 R CB -0.481 29.924 30.300 0.175 0.000 0.856 396 R HN 0.410 nan 8.270 nan 0.000 0.436 397 L N -0.321 120.999 121.223 0.161 0.000 2.083 397 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 397 L C 2.344 179.347 176.870 0.221 0.000 1.083 397 L CA 1.380 56.272 54.840 0.085 0.000 0.752 397 L CB -0.572 41.456 42.059 -0.052 0.000 0.899 397 L HN 0.293 nan 8.230 nan 0.000 0.433 398 Y N 0.811 121.198 120.300 0.145 0.000 2.133 398 Y HA -0.302 4.248 4.550 -0.001 0.000 0.287 398 Y C 2.322 178.214 175.900 -0.015 0.000 1.134 398 Y CA 2.122 60.319 58.100 0.161 0.000 1.133 398 Y CB -0.214 38.423 38.460 0.295 0.000 0.987 398 Y HN 0.207 nan 8.280 nan 0.000 0.502 399 D N -1.317 118.939 120.400 -0.240 0.000 2.149 399 D HA -0.119 4.520 4.640 -0.001 0.000 0.201 399 D C 1.829 177.965 176.300 -0.272 0.000 0.972 399 D CA 1.976 55.733 54.000 -0.407 0.000 0.835 399 D CB -0.035 40.403 40.800 -0.603 0.000 0.966 399 D HN 0.396 nan 8.370 nan 0.000 0.476 400 T N -1.607 112.817 114.554 -0.216 0.000 2.983 400 T HA 0.012 4.362 4.350 -0.001 0.000 0.250 400 T C 0.876 175.315 174.700 -0.436 0.000 1.037 400 T CA 0.629 62.514 62.100 -0.358 0.000 1.142 400 T CB -0.158 68.412 68.868 -0.497 0.000 0.876 400 T HN 0.208 nan 8.240 nan 0.000 0.455 401 Y N 0.424 120.673 120.300 -0.085 0.000 2.467 401 Y HA 0.435 4.984 4.550 -0.001 0.000 0.250 401 Y C 1.751 177.817 175.900 0.276 0.000 1.155 401 Y CA -0.324 57.771 58.100 -0.009 0.000 1.249 401 Y CB 0.286 38.551 38.460 -0.326 0.000 1.146 401 Y HN 0.283 nan 8.280 nan 0.000 0.524 402 G N 0.453 109.415 108.800 0.269 0.000 2.198 402 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.257 402 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.257 402 G C -0.414 174.762 174.900 0.460 0.000 1.042 402 G CA -0.333 44.911 45.100 0.240 0.000 0.791 402 G HN 0.144 nan 8.290 nan 0.000 0.502 403 F N 1.198 121.282 119.950 0.223 0.000 2.413 403 F HA 0.415 4.941 4.527 -0.001 0.000 0.359 403 F C -1.403 174.545 175.800 0.247 0.000 1.122 403 F CA -3.011 55.126 58.000 0.228 0.000 1.160 403 F CB 0.967 40.106 39.000 0.231 0.000 1.146 403 F HN -0.083 nan 8.300 nan 0.000 0.514 404 P HA -0.047 nan 4.420 nan 0.000 0.267 404 P C 1.089 178.471 177.300 0.137 0.000 1.200 404 P CA 0.116 63.393 63.100 0.295 0.000 0.772 404 P CB 1.010 32.736 31.700 0.042 0.000 0.855 405 V N 2.585 122.471 119.914 -0.047 0.000 2.469 405 V HA -0.225 3.894 4.120 -0.001 0.000 0.251 405 V C 1.613 177.604 176.094 -0.172 0.000 1.064 405 V CA 2.561 64.645 62.300 -0.359 0.000 1.066 405 V CB -0.987 30.166 31.823 -1.117 0.000 0.667 405 V HN 0.667 nan 8.190 nan 0.000 0.461 406 D N -0.615 119.726 120.400 -0.098 0.000 2.224 406 D HA -0.193 4.447 4.640 -0.001 0.000 0.205 406 D C 2.135 178.423 176.300 -0.019 0.000 0.965 406 D CA 1.350 55.319 54.000 -0.052 0.000 0.852 406 D CB -0.287 40.491 40.800 -0.037 0.000 0.947 406 D HN 0.541 nan 8.370 nan 0.000 0.494 407 L N 0.866 122.075 121.223 -0.025 0.000 2.056 407 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 407 L C 2.319 179.197 176.870 0.013 0.000 1.078 407 L CA 1.422 56.244 54.840 -0.030 0.000 0.749 407 L CB -0.458 41.531 42.059 -0.117 0.000 0.901 407 L HN -0.068 nan 8.230 nan 0.000 0.433 408 T N 0.073 114.672 114.554 0.075 0.000 2.746 408 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 408 T C 1.887 176.620 174.700 0.056 0.000 1.039 408 T CA 1.293 63.470 62.100 0.128 0.000 1.142 408 T CB -0.359 68.602 68.868 0.156 0.000 0.866 408 T HN 0.556 nan 8.240 nan 0.000 0.444 409 A N 1.435 124.263 122.820 0.013 0.000 1.933 409 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 409 A C 2.090 179.690 177.584 0.027 0.000 1.175 409 A CA 2.045 54.086 52.037 0.006 0.000 0.628 409 A CB -0.763 18.224 19.000 -0.022 0.000 0.814 409 A HN 0.500 nan 8.150 nan 0.000 0.444 410 D N -0.407 120.017 120.400 0.039 0.000 2.097 410 D HA -0.121 4.518 4.640 -0.001 0.000 0.195 410 D C 1.827 178.157 176.300 0.048 0.000 0.989 410 D CA 1.608 55.653 54.000 0.074 0.000 0.827 410 D CB -0.109 40.749 40.800 0.097 0.000 0.966 410 D HN 0.157 nan 8.370 nan 0.000 0.456 411 V N -0.094 119.829 119.914 0.014 0.000 2.295 411 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 411 V C 2.795 178.900 176.094 0.018 0.000 1.049 411 V CA 1.614 63.912 62.300 -0.004 0.000 1.024 411 V CB -0.600 31.232 31.823 0.016 0.000 0.648 411 V HN 0.427 nan 8.190 nan 0.000 0.447 412 C N -0.536 118.783 119.300 0.030 0.000 2.440 412 C HA -0.113 4.346 4.460 -0.001 0.000 0.278 412 C C 2.916 177.924 174.990 0.029 0.000 1.295 412 C CA 1.107 60.142 59.018 0.027 0.000 1.738 412 C CB -1.153 26.603 27.740 0.027 0.000 1.987 412 C HN 0.534 nan 8.230 nan 0.000 0.492 413 R N 1.163 121.688 120.500 0.040 0.000 2.105 413 R HA -0.150 4.190 4.340 -0.001 0.000 0.239 413 R C 1.930 178.278 176.300 0.079 0.000 1.135 413 R CA 1.473 57.605 56.100 0.053 0.000 0.967 413 R CB -0.231 30.108 30.300 0.065 0.000 0.861 413 R HN 0.616 nan 8.270 nan 0.000 0.442 414 E N -0.362 119.885 120.200 0.079 0.000 2.338 414 E HA -0.150 4.199 4.350 -0.001 0.000 0.197 414 E C 0.945 177.564 176.600 0.031 0.000 1.007 414 E CA 0.754 57.191 56.400 0.062 0.000 0.849 414 E CB 0.176 29.891 29.700 0.026 0.000 0.774 414 E HN 0.327 nan 8.360 nan 0.000 0.506 415 R N 0.476 120.990 120.500 0.024 0.000 2.613 415 R HA 0.163 4.503 4.340 -0.001 0.000 0.361 415 R C -0.223 176.085 176.300 0.013 0.000 1.072 415 R CA -0.191 55.917 56.100 0.013 0.000 1.089 415 R CB 0.336 30.640 30.300 0.007 0.000 1.343 415 R HN -0.005 nan 8.270 nan 0.000 0.571 416 N N 1.068 119.780 118.700 0.019 0.000 2.735 416 N HA -0.169 4.571 4.740 -0.001 0.000 0.248 416 N C -0.831 174.684 175.510 0.008 0.000 1.083 416 N CA 1.020 54.078 53.050 0.012 0.000 0.703 416 N CB -0.640 37.851 38.487 0.007 0.000 1.005 416 N HN 0.244 nan 8.380 nan 0.000 0.550 417 I N 0.523 121.100 120.570 0.011 0.000 2.474 417 I HA 0.279 4.449 4.170 -0.001 0.000 0.294 417 I C 0.871 176.994 176.117 0.009 0.000 1.005 417 I CA -0.490 60.816 61.300 0.010 0.000 1.113 417 I CB 1.864 39.872 38.000 0.013 0.000 1.289 417 I HN -0.123 nan 8.210 nan 0.000 0.436 418 K N 3.559 123.963 120.400 0.007 0.000 2.148 418 K HA 0.725 5.044 4.320 -0.001 0.000 0.239 418 K C -0.868 175.739 176.600 0.012 0.000 1.018 418 K CA -0.748 55.542 56.287 0.005 0.000 0.923 418 K CB 1.651 34.152 32.500 0.002 0.000 1.117 418 K HN 0.245 nan 8.250 nan 0.000 0.477 419 V N 1.138 121.057 119.914 0.010 0.000 2.604 419 V HA 0.049 4.168 4.120 -0.001 0.000 0.305 419 V C -0.791 175.320 176.094 0.028 0.000 1.043 419 V CA -0.784 61.527 62.300 0.018 0.000 0.888 419 V CB 1.699 33.520 31.823 -0.002 0.000 0.995 419 V HN 0.707 nan 8.190 nan 0.000 0.429 420 D N 3.550 123.980 120.400 0.051 0.000 2.441 420 D HA 0.065 4.705 4.640 -0.001 0.000 0.243 420 D C 1.238 177.595 176.300 0.095 0.000 1.257 420 D CA 0.133 54.170 54.000 0.062 0.000 1.027 420 D CB 0.721 41.561 40.800 0.065 0.000 1.084 420 D HN 0.497 nan 8.370 nan 0.000 0.514 421 E N 2.360 122.604 120.200 0.074 0.000 2.110 421 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 421 E C 1.790 178.476 176.600 0.144 0.000 0.988 421 E CA 0.974 57.437 56.400 0.105 0.000 0.804 421 E CB -0.168 29.565 29.700 0.056 0.000 0.745 421 E HN 0.607 nan 8.360 nan 0.000 0.458 422 A N 1.207 124.078 122.820 0.086 0.000 1.902 422 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 422 A C 2.498 180.115 177.584 0.056 0.000 1.181 422 A CA 1.919 53.992 52.037 0.061 0.000 0.623 422 A CB -1.046 17.974 19.000 0.033 0.000 0.818 422 A HN 0.338 nan 8.150 nan 0.000 0.443 423 G N -1.340 107.503 108.800 0.072 0.000 2.418 423 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 423 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 423 G C 1.480 176.420 174.900 0.068 0.000 1.158 423 G CA 1.074 46.208 45.100 0.055 0.000 0.771 423 G HN 0.524 nan 8.290 nan 0.000 0.545 424 F N 1.549 121.504 119.950 0.007 0.000 2.102 424 F HA -0.047 4.479 4.527 -0.000 0.000 0.298 424 F C 2.679 178.461 175.800 -0.030 0.000 1.105 424 F CA 2.103 60.119 58.000 0.026 0.000 1.239 424 F CB -0.023 39.008 39.000 0.051 0.000 0.991 424 F HN 0.242 nan 8.300 nan 0.000 0.474 425 E N 0.249 120.453 120.200 0.008 0.000 2.150 425 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 425 E C 2.336 178.822 176.600 -0.190 0.000 0.985 425 E CA 0.852 57.186 56.400 -0.110 0.000 0.814 425 E CB -0.369 29.351 29.700 0.032 0.000 0.752 425 E HN 0.537 nan 8.360 nan 0.000 0.466 426 A N 1.515 124.247 122.820 -0.147 0.000 1.898 426 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 426 A C 2.389 179.807 177.584 -0.278 0.000 1.181 426 A CA 1.522 53.462 52.037 -0.162 0.000 0.620 426 A CB -0.520 18.418 19.000 -0.103 0.000 0.819 426 A HN 0.284 nan 8.150 nan 0.000 0.442 427 A N -0.789 121.792 122.820 -0.399 0.000 1.930 427 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 427 A C 2.184 179.184 177.584 -0.973 0.000 1.175 427 A CA 1.838 53.447 52.037 -0.714 0.000 0.627 427 A CB -0.470 18.037 19.000 -0.823 0.000 0.815 427 A HN 0.428 nan 8.150 nan 0.000 0.443 428 M N -0.759 118.377 119.600 -0.773 0.000 2.086 428 M HA -0.143 4.337 4.480 -0.001 0.000 0.261 428 M C 2.069 178.200 176.300 -0.282 0.000 1.067 428 M CA 2.029 57.042 55.300 -0.477 0.000 1.116 428 M CB -1.186 31.144 32.600 -0.451 0.000 1.348 428 M HN 0.600 nan 8.290 nan 0.000 0.407 429 E N 0.825 120.874 120.200 -0.251 0.000 2.106 429 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 429 E C 1.708 178.219 176.600 -0.148 0.000 0.984 429 E CA 1.569 57.875 56.400 -0.156 0.000 0.806 429 E CB -0.087 29.539 29.700 -0.123 0.000 0.750 429 E HN 0.524 nan 8.360 nan 0.000 0.458 430 E N 0.099 120.178 120.200 -0.201 0.000 2.085 430 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 430 E C 2.096 178.616 176.600 -0.134 0.000 0.994 430 E CA 1.335 57.635 56.400 -0.167 0.000 0.801 430 E CB -0.139 29.439 29.700 -0.204 0.000 0.743 430 E HN 0.379 nan 8.360 nan 0.000 0.453 431 Q N 0.590 120.290 119.800 -0.167 0.000 2.119 431 Q HA -0.135 4.205 4.340 -0.001 0.000 0.201 431 Q C 2.104 178.096 176.000 -0.014 0.000 0.972 431 Q CA 0.958 56.732 55.803 -0.049 0.000 0.847 431 Q CB 0.152 28.927 28.738 0.061 0.000 0.903 431 Q HN 0.144 nan 8.270 nan 0.000 0.433 432 R N -0.295 120.184 120.500 -0.035 0.000 2.096 432 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 432 R C 2.322 178.608 176.300 -0.024 0.000 1.127 432 R CA 0.970 57.057 56.100 -0.021 0.000 0.968 432 R CB -0.058 30.223 30.300 -0.031 0.000 0.861 432 R HN 0.147 nan 8.270 nan 0.000 0.440 433 R N 0.679 121.157 120.500 -0.037 0.000 2.081 433 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 433 R C 2.165 178.455 176.300 -0.018 0.000 1.131 433 R CA 1.308 57.390 56.100 -0.029 0.000 0.960 433 R CB -0.460 29.817 30.300 -0.039 0.000 0.856 433 R HN 0.304 nan 8.270 nan 0.000 0.436 434 R N 0.219 120.708 120.500 -0.018 0.000 2.081 434 R HA -0.037 4.303 4.340 -0.001 0.000 0.235 434 R C 2.278 178.579 176.300 0.002 0.000 1.131 434 R CA 1.388 57.485 56.100 -0.006 0.000 0.960 434 R CB -0.411 29.889 30.300 -0.001 0.000 0.856 434 R HN 0.191 nan 8.270 nan 0.000 0.436 435 A N 1.397 124.220 122.820 0.004 0.000 1.902 435 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 435 A C 2.127 179.712 177.584 0.001 0.000 1.181 435 A CA 1.179 53.220 52.037 0.006 0.000 0.623 435 A CB -0.344 18.661 19.000 0.009 0.000 0.818 435 A HN 0.218 nan 8.150 nan 0.000 0.443 436 R N -0.700 119.797 120.500 -0.004 0.000 2.081 436 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 436 R C 2.327 178.630 176.300 0.006 0.000 1.131 436 R CA 1.422 57.519 56.100 -0.004 0.000 0.960 436 R CB -0.330 29.965 30.300 -0.008 0.000 0.856 436 R HN 0.794 nan 8.270 nan 0.000 0.436 437 E N 0.729 120.933 120.200 0.005 0.000 2.077 437 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 437 E C 1.872 178.480 176.600 0.014 0.000 0.989 437 E CA 1.318 57.724 56.400 0.010 0.000 0.800 437 E CB -0.011 29.692 29.700 0.005 0.000 0.746 437 E HN 0.361 nan 8.360 nan 0.000 0.452 438 A N 0.285 123.112 122.820 0.011 0.000 1.929 438 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 438 A C 2.286 179.879 177.584 0.016 0.000 1.176 438 A CA 1.565 53.609 52.037 0.013 0.000 0.628 438 A CB -0.542 18.465 19.000 0.011 0.000 0.816 438 A HN 0.314 nan 8.150 nan 0.000 0.444 439 S N -1.847 113.860 115.700 0.013 0.000 2.406 439 S HA 0.321 4.790 4.470 -0.001 0.000 0.228 439 S C 1.346 175.963 174.600 0.027 0.000 1.020 439 S CA 1.720 59.928 58.200 0.012 0.000 0.965 439 S CB -0.611 62.588 63.200 -0.002 0.000 0.798 439 S HN 1.851 nan 8.310 nan 0.000 0.488 440 G N 0.597 109.419 108.800 0.037 0.000 2.512 440 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.240 440 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.240 440 G C 0.016 174.979 174.900 0.105 0.000 1.246 440 G CA -0.202 44.943 45.100 0.075 0.000 0.919 440 G HN 0.652 nan 8.290 nan 0.000 0.577 441 F N 0.000 119.949 119.950 -0.002 0.000 2.286 441 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 441 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 441 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 441 F HN 0.000 nan 8.300 nan 0.000 0.574