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 1vru_1_B DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI KKKDSTKWRK LVDFRELNKR TQDFWEVQLG IPHPAGLKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNETPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY MDDLYVGSDL EIGQHRTKIE DATA SEQUENCE ELRQHLLRWG LTTPXXXXXX XXXXXXXGYE LHPDKWTVQP IVLPEKDSWT DATA SEQUENCE VNDIQKLVGK LNWASQIYPG IKVRQLCKLL RGTKALTEVI PLTEEAELEL DATA SEQUENCE AENREILKEP VHGVYYDPSK DLIAEIQKQG QGQWTYQIYQ EPFKNLKTGK DATA SEQUENCE YARXXGAHTN DVKQLTEAVQ KITTESIVIW GKTPKFKLPI QKETWETWWT DATA SEQUENCE EYWQATWIPE WEFVNTPPLV KLWYQ 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.325 177.300 0.041 0.000 1.155 4 P CA 0.000 63.125 63.100 0.041 0.000 0.800 4 P CB 0.000 31.731 31.700 0.051 0.000 0.726 5 I N 0.406 121.004 120.570 0.046 0.000 3.543 5 I HA 0.115 4.287 4.170 0.004 0.000 0.262 5 I C 0.515 176.658 176.117 0.043 0.000 1.301 5 I CA 0.255 61.579 61.300 0.040 0.000 1.242 5 I CB 0.394 38.417 38.000 0.038 0.000 1.402 5 I HN 0.344 nan 8.210 nan 0.000 0.671 6 E N 1.384 121.606 120.200 0.036 0.000 2.229 6 E HA 0.212 4.564 4.350 0.004 0.000 0.283 6 E C -0.757 175.872 176.600 0.049 0.000 1.030 6 E CA -0.472 55.951 56.400 0.039 0.000 0.836 6 E CB 0.576 30.294 29.700 0.029 0.000 1.068 6 E HN 0.586 nan 8.360 nan 0.000 0.401 7 T N 1.027 115.616 114.554 0.057 0.000 2.884 7 T HA 0.271 4.623 4.350 0.004 0.000 0.298 7 T C 0.239 174.978 174.700 0.064 0.000 0.998 7 T CA -0.754 61.387 62.100 0.069 0.000 1.124 7 T CB 0.934 69.849 68.868 0.078 0.000 0.931 7 T HN 0.336 nan 8.240 nan 0.000 0.531 8 V N 2.275 122.230 119.914 0.069 0.000 2.461 8 V HA 0.549 4.671 4.120 0.004 0.000 0.275 8 V C -2.343 173.799 176.094 0.080 0.000 1.047 8 V CA -2.434 59.907 62.300 0.068 0.000 0.955 8 V CB 0.470 32.333 31.823 0.067 0.000 0.988 8 V HN 0.882 nan 8.190 nan 0.000 0.471 9 P HA 0.175 nan 4.420 nan 0.000 0.265 9 P C -0.437 176.904 177.300 0.069 0.000 1.222 9 P CA 0.217 63.363 63.100 0.076 0.000 0.767 9 P CB 0.982 32.720 31.700 0.064 0.000 0.801 10 V N 4.312 124.259 119.914 0.054 0.000 2.547 10 V HA 0.559 4.681 4.120 0.004 0.000 0.299 10 V C 0.351 176.467 176.094 0.036 0.000 1.040 10 V CA -0.631 61.642 62.300 -0.046 0.000 0.913 10 V CB 2.017 33.635 31.823 -0.341 0.000 0.992 10 V HN 0.420 nan 8.190 nan 0.000 0.449 11 K N 2.577 122.977 120.400 0.001 0.000 2.443 11 K HA 0.663 4.985 4.320 0.004 0.000 0.251 11 K C -1.068 175.594 176.600 0.103 0.000 0.972 11 K CA -0.744 55.614 56.287 0.119 0.000 0.833 11 K CB 2.781 35.310 32.500 0.048 0.000 1.317 11 K HN 0.532 nan 8.250 nan 0.000 0.441 12 L N 1.838 123.132 121.223 0.118 0.000 2.399 12 L HA 0.331 4.673 4.340 0.004 0.000 0.266 12 L C 0.647 177.496 176.870 -0.036 0.000 1.114 12 L CA -0.591 54.257 54.840 0.013 0.000 0.804 12 L CB 0.568 42.541 42.059 -0.143 0.000 1.146 12 L HN 0.338 nan 8.230 nan 0.000 0.451 13 K N 3.058 123.423 120.400 -0.058 0.000 2.550 13 K HA 0.003 4.326 4.320 0.004 0.000 0.280 13 K C -2.134 174.442 176.600 -0.040 0.000 0.987 13 K CA -1.006 55.242 56.287 -0.065 0.000 1.048 13 K CB -0.111 32.351 32.500 -0.065 0.000 0.879 13 K HN 0.339 nan 8.250 nan 0.000 0.491 14 P HA -0.145 nan 4.420 nan 0.000 0.264 14 P C 0.665 177.959 177.300 -0.009 0.000 1.183 14 P CA 0.887 63.979 63.100 -0.013 0.000 0.763 14 P CB 0.796 32.490 31.700 -0.011 0.000 0.807 15 G N 2.210 111.011 108.800 0.001 0.000 2.299 15 G HA2 -0.277 3.685 3.960 0.004 0.000 0.237 15 G HA3 -0.277 3.685 3.960 0.004 0.000 0.237 15 G C 0.205 175.107 174.900 0.004 0.000 1.027 15 G CA 0.193 45.296 45.100 0.006 0.000 0.619 15 G HN 0.504 nan 8.290 nan 0.000 0.513 16 M N 1.181 120.773 119.600 -0.013 0.000 2.250 16 M HA 0.527 5.009 4.480 0.004 0.000 0.344 16 M C 0.143 176.417 176.300 -0.043 0.000 1.150 16 M CA -0.251 55.034 55.300 -0.025 0.000 1.147 16 M CB 0.941 33.515 32.600 -0.042 0.000 1.498 16 M HN 0.239 nan 8.290 nan 0.000 0.461 17 D N 0.612 121.002 120.400 -0.018 0.000 2.384 17 D HA 0.514 5.156 4.640 0.004 0.000 0.250 17 D C -0.231 176.018 176.300 -0.085 0.000 1.029 17 D CA -0.229 53.782 54.000 0.019 0.000 0.990 17 D CB 1.449 42.337 40.800 0.145 0.000 1.175 17 D HN 0.652 nan 8.370 nan 0.000 0.532 18 G N 0.376 109.100 108.800 -0.126 0.000 2.636 18 G HA2 0.341 4.303 3.960 0.004 0.000 0.246 18 G HA3 0.341 4.303 3.960 0.004 0.000 0.246 18 G C -2.225 172.712 174.900 0.062 0.000 1.216 18 G CA -0.738 44.121 45.100 -0.401 0.000 0.854 18 G HN 0.397 nan 8.290 nan 0.000 0.572 19 P HA 0.277 nan 4.420 nan 0.000 0.278 19 P C -1.042 176.419 177.300 0.269 0.000 1.238 19 P CA -0.249 62.948 63.100 0.161 0.000 0.794 19 P CB 1.299 33.081 31.700 0.136 0.000 0.955 20 K N 1.888 122.411 120.400 0.205 0.000 2.842 20 K HA 0.347 4.669 4.320 0.004 0.000 0.176 20 K C -0.733 175.942 176.600 0.126 0.000 1.080 20 K CA -0.557 55.833 56.287 0.171 0.000 0.954 20 K CB 1.164 33.745 32.500 0.134 0.000 1.203 20 K HN 0.207 nan 8.250 nan 0.000 0.611 21 V N 1.861 121.853 119.914 0.131 0.000 2.481 21 V HA 0.251 4.373 4.120 0.004 0.000 0.286 21 V C 0.364 176.527 176.094 0.114 0.000 1.042 21 V CA -1.026 61.349 62.300 0.125 0.000 0.928 21 V CB 1.223 33.127 31.823 0.134 0.000 0.986 21 V HN 0.358 nan 8.190 nan 0.000 0.462 22 K N 2.750 123.224 120.400 0.122 0.000 2.298 22 K HA 0.255 4.577 4.320 0.004 0.000 0.280 22 K C -0.120 176.561 176.600 0.134 0.000 1.032 22 K CA -0.356 55.995 56.287 0.106 0.000 0.958 22 K CB 0.902 33.464 32.500 0.103 0.000 0.978 22 K HN 0.697 nan 8.250 nan 0.000 0.472 23 Q N 2.903 122.750 119.800 0.078 0.000 2.288 23 Q HA 0.036 4.378 4.340 0.004 0.000 0.258 23 Q C -1.076 175.006 176.000 0.137 0.000 0.957 23 Q CA -0.131 55.712 55.803 0.067 0.000 0.919 23 Q CB 0.572 29.303 28.738 -0.010 0.000 1.185 23 Q HN 0.521 nan 8.270 nan 0.000 0.408 24 W N 7.565 128.915 121.300 0.083 0.000 2.272 24 W HA 0.319 4.980 4.660 0.002 0.000 0.318 24 W C -2.239 174.310 176.519 0.051 0.000 1.255 24 W CA -2.093 55.322 57.345 0.116 0.000 1.200 24 W CB 0.837 30.443 29.460 0.243 0.000 1.170 24 W HN 0.605 nan 8.180 nan 0.000 0.549 25 P HA -0.001 nan 4.420 nan 0.000 0.264 25 P C -0.749 176.581 177.300 0.049 0.000 1.183 25 P CA 0.733 63.763 63.100 -0.117 0.000 0.763 25 P CB 0.819 32.367 31.700 -0.253 0.000 0.807 26 L N 2.069 123.288 121.223 -0.007 0.000 2.330 26 L HA 0.433 4.775 4.340 0.004 0.000 0.271 26 L C 1.324 178.156 176.870 -0.063 0.000 1.013 26 L CA -0.844 53.986 54.840 -0.018 0.000 0.816 26 L CB 1.754 43.784 42.059 -0.048 0.000 1.287 26 L HN 0.375 nan 8.230 nan 0.000 0.435 27 T N -3.111 111.394 114.554 -0.081 0.000 2.868 27 T HA 0.065 4.417 4.350 0.004 0.000 0.292 27 T C 0.894 175.536 174.700 -0.096 0.000 1.028 27 T CA -0.411 61.638 62.100 -0.084 0.000 1.059 27 T CB 1.333 70.153 68.868 -0.081 0.000 0.991 27 T HN 0.792 nan 8.240 nan 0.000 0.531 28 E N 0.386 120.539 120.200 -0.078 0.000 2.085 28 E HA -0.274 4.078 4.350 0.004 0.000 0.194 28 E C 1.984 178.517 176.600 -0.112 0.000 0.994 28 E CA 1.681 58.032 56.400 -0.082 0.000 0.801 28 E CB -0.141 29.525 29.700 -0.056 0.000 0.743 28 E HN 0.913 nan 8.360 nan 0.000 0.453 29 E N 0.228 120.366 120.200 -0.104 0.000 2.118 29 E HA -0.279 4.073 4.350 0.004 0.000 0.195 29 E C 1.904 178.307 176.600 -0.328 0.000 0.992 29 E CA 1.370 57.690 56.400 -0.135 0.000 0.804 29 E CB 0.053 29.730 29.700 -0.038 0.000 0.741 29 E HN -0.010 nan 8.360 nan 0.000 0.458 30 K N 0.676 120.869 120.400 -0.345 0.000 2.025 30 K HA -0.102 4.221 4.320 0.004 0.000 0.207 30 K C 2.199 178.574 176.600 -0.374 0.000 1.049 30 K CA 1.352 57.346 56.287 -0.489 0.000 0.933 30 K CB -0.524 31.798 32.500 -0.296 0.000 0.714 30 K HN 0.409 nan 8.250 nan 0.000 0.438 31 I N -0.562 119.870 120.570 -0.230 0.000 2.286 31 I HA -0.241 3.931 4.170 0.004 0.000 0.248 31 I C 1.537 177.551 176.117 -0.171 0.000 1.115 31 I CA 1.576 62.776 61.300 -0.167 0.000 1.392 31 I CB -0.132 37.804 38.000 -0.107 0.000 1.065 31 I HN -0.040 nan 8.210 nan 0.000 0.418 32 K N 1.463 121.750 120.400 -0.188 0.000 2.009 32 K HA -0.117 4.205 4.320 0.004 0.000 0.210 32 K C 2.365 178.843 176.600 -0.204 0.000 1.049 32 K CA 1.759 57.950 56.287 -0.159 0.000 0.929 32 K CB -0.579 31.842 32.500 -0.132 0.000 0.714 32 K HN 0.531 nan 8.250 nan 0.000 0.440 33 A N 1.595 124.189 122.820 -0.377 0.000 1.873 33 A HA -0.203 4.119 4.320 0.004 0.000 0.218 33 A C 2.164 179.594 177.584 -0.258 0.000 1.193 33 A CA 1.576 53.328 52.037 -0.475 0.000 0.629 33 A CB -0.872 17.378 19.000 -1.250 0.000 0.826 33 A HN 0.213 nan 8.150 nan 0.000 0.447 34 L N -0.566 120.507 121.223 -0.250 0.000 2.131 34 L HA -0.149 4.193 4.340 0.004 0.000 0.210 34 L C 2.479 179.302 176.870 -0.079 0.000 1.092 34 L CA 0.884 55.641 54.840 -0.138 0.000 0.759 34 L CB -0.403 41.582 42.059 -0.123 0.000 0.903 34 L HN 0.280 nan 8.230 nan 0.000 0.435 35 V N 0.491 120.360 119.914 -0.076 0.000 2.427 35 V HA -0.251 3.871 4.120 0.004 0.000 0.248 35 V C 2.490 178.566 176.094 -0.030 0.000 1.051 35 V CA 2.010 64.293 62.300 -0.029 0.000 1.048 35 V CB -0.534 31.273 31.823 -0.027 0.000 0.666 35 V HN 0.639 nan 8.190 nan 0.000 0.456 36 E N 0.390 120.565 120.200 -0.043 0.000 2.107 36 E HA -0.175 4.177 4.350 0.004 0.000 0.191 36 E C 2.193 178.780 176.600 -0.023 0.000 0.982 36 E CA 1.511 57.897 56.400 -0.022 0.000 0.809 36 E CB -0.364 29.331 29.700 -0.008 0.000 0.756 36 E HN 0.542 nan 8.360 nan 0.000 0.459 37 I N 1.157 121.709 120.570 -0.031 0.000 2.179 37 I HA -0.289 3.883 4.170 0.004 0.000 0.242 37 I C 2.392 178.461 176.117 -0.080 0.000 1.088 37 I CA 1.010 62.293 61.300 -0.029 0.000 1.357 37 I CB -0.340 37.651 38.000 -0.015 0.000 1.051 37 I HN 0.358 nan 8.210 nan 0.000 0.409 38 C N 0.237 119.465 119.300 -0.120 0.000 2.432 38 C HA -0.103 4.359 4.460 0.004 0.000 0.280 38 C C 2.945 177.803 174.990 -0.221 0.000 1.353 38 C CA 1.149 60.012 59.018 -0.258 0.000 1.766 38 C CB -1.110 26.395 27.740 -0.392 0.000 1.924 38 C HN 0.523 nan 8.230 nan 0.000 0.509 39 T N 0.167 114.671 114.554 -0.083 0.000 2.812 39 T HA -0.164 4.188 4.350 0.004 0.000 0.264 39 T C 1.782 176.456 174.700 -0.043 0.000 1.042 39 T CA 1.291 63.375 62.100 -0.026 0.000 1.140 39 T CB -0.208 68.661 68.868 0.002 0.000 0.870 39 T HN 0.648 nan 8.240 nan 0.000 0.445 40 E N 0.823 120.995 120.200 -0.046 0.000 2.017 40 E HA -0.121 4.231 4.350 0.004 0.000 0.193 40 E C 2.239 178.798 176.600 -0.068 0.000 0.997 40 E CA 1.137 57.514 56.400 -0.037 0.000 0.804 40 E CB -0.165 29.523 29.700 -0.020 0.000 0.757 40 E HN 0.447 nan 8.360 nan 0.000 0.448 41 M N 0.333 119.862 119.600 -0.118 0.000 2.202 41 M HA -0.199 4.283 4.480 0.004 0.000 0.262 41 M C 2.316 178.510 176.300 -0.176 0.000 1.063 41 M CA 1.425 56.615 55.300 -0.184 0.000 1.097 41 M CB -0.306 32.124 32.600 -0.283 0.000 1.382 41 M HN 0.167 nan 8.290 nan 0.000 0.413 42 E N 0.902 121.010 120.200 -0.153 0.000 2.106 42 E HA -0.186 4.166 4.350 0.004 0.000 0.192 42 E C 1.822 178.398 176.600 -0.040 0.000 0.984 42 E CA 1.140 57.492 56.400 -0.080 0.000 0.806 42 E CB 0.170 29.877 29.700 0.012 0.000 0.750 42 E HN 0.453 nan 8.360 nan 0.000 0.458 43 K N 0.201 120.580 120.400 -0.035 0.000 2.103 43 K HA -0.120 4.202 4.320 0.004 0.000 0.204 43 K C 1.883 178.472 176.600 -0.019 0.000 1.052 43 K CA 1.349 57.625 56.287 -0.018 0.000 0.945 43 K CB 0.025 32.519 32.500 -0.011 0.000 0.722 43 K HN 0.144 nan 8.250 nan 0.000 0.443 44 E N -0.437 119.745 120.200 -0.030 0.000 2.482 44 E HA -0.020 4.332 4.350 0.004 0.000 0.196 44 E C 0.719 177.305 176.600 -0.024 0.000 1.047 44 E CA 0.438 56.826 56.400 -0.019 0.000 0.869 44 E CB 0.266 29.954 29.700 -0.019 0.000 0.836 44 E HN 0.477 nan 8.360 nan 0.000 0.520 45 G N 1.281 110.056 108.800 -0.041 0.000 2.137 45 G HA2 -0.349 3.613 3.960 0.004 0.000 0.237 45 G HA3 -0.349 3.613 3.960 0.004 0.000 0.237 45 G C 0.756 175.621 174.900 -0.058 0.000 1.002 45 G CA 0.634 45.713 45.100 -0.035 0.000 0.702 45 G HN 0.237 nan 8.290 nan 0.000 0.515 46 K N -0.315 120.008 120.400 -0.129 0.000 2.243 46 K HA 0.337 4.659 4.320 0.004 0.000 0.201 46 K C 1.473 177.941 176.600 -0.220 0.000 1.051 46 K CA 1.339 57.515 56.287 -0.186 0.000 0.970 46 K CB 0.227 32.487 32.500 -0.400 0.000 0.755 46 K HN 0.813 nan 8.250 nan 0.000 0.465 47 I N -3.157 117.259 120.570 -0.256 0.000 2.689 47 I HA 0.481 4.654 4.170 0.004 0.000 0.299 47 I C -1.072 175.003 176.117 -0.069 0.000 1.059 47 I CA -0.820 60.321 61.300 -0.266 0.000 1.055 47 I CB 2.551 40.266 38.000 -0.474 0.000 1.243 47 I HN -0.298 nan 8.210 nan 0.000 0.425 48 S N 3.287 118.995 115.700 0.013 0.000 2.536 48 S HA 0.425 4.897 4.470 0.004 0.000 0.287 48 S C -0.616 174.001 174.600 0.028 0.000 1.101 48 S CA -0.818 57.410 58.200 0.047 0.000 0.950 48 S CB 2.028 65.224 63.200 -0.007 0.000 1.056 48 S HN 0.549 nan 8.310 nan 0.000 0.481 49 K N 2.376 122.736 120.400 -0.067 0.000 2.448 49 K HA 0.271 4.593 4.320 0.004 0.000 0.278 49 K C 0.006 176.475 176.600 -0.218 0.000 1.009 49 K CA 0.229 56.333 56.287 -0.305 0.000 0.995 49 K CB 0.111 32.426 32.500 -0.308 0.000 0.917 49 K HN 0.567 nan 8.250 nan 0.000 0.481 50 I N -1.502 118.913 120.570 -0.258 0.000 3.067 50 I HA 0.625 4.797 4.170 0.004 0.000 0.312 50 I C 0.334 176.351 176.117 -0.167 0.000 1.073 50 I CA -1.175 60.020 61.300 -0.176 0.000 1.016 50 I CB 1.824 39.733 38.000 -0.151 0.000 1.227 50 I HN 0.495 nan 8.210 nan 0.000 0.456 51 G N 0.666 109.390 108.800 -0.126 0.000 2.511 51 G HA2 0.530 4.492 3.960 0.004 0.000 0.316 51 G HA3 0.530 4.492 3.960 0.004 0.000 0.316 51 G C -1.773 173.063 174.900 -0.107 0.000 1.210 51 G CA -1.397 43.636 45.100 -0.112 0.000 0.969 51 G HN 0.611 nan 8.290 nan 0.000 0.492 52 P HA -0.091 nan 4.420 nan 0.000 0.228 52 P C 1.049 178.293 177.300 -0.094 0.000 1.151 52 P CA 0.869 63.913 63.100 -0.094 0.000 0.770 52 P CB 0.305 31.956 31.700 -0.082 0.000 0.786 53 E N -0.221 119.925 120.200 -0.090 0.000 2.502 53 E HA -0.059 4.293 4.350 0.004 0.000 0.194 53 E C 0.057 176.590 176.600 -0.111 0.000 1.062 53 E CA 0.079 56.424 56.400 -0.091 0.000 0.867 53 E CB -0.705 28.951 29.700 -0.073 0.000 0.888 53 E HN 0.116 nan 8.360 nan 0.000 0.510 54 N N 2.076 120.706 118.700 -0.116 0.000 2.469 54 N HA 0.152 4.894 4.740 0.004 0.000 0.253 54 N C -2.023 173.374 175.510 -0.188 0.000 0.970 54 N CA -1.959 51.017 53.050 -0.124 0.000 0.940 54 N CB 1.774 40.230 38.487 -0.052 0.000 1.128 54 N HN -0.110 nan 8.380 nan 0.000 0.503 55 P HA 0.147 nan 4.420 nan 0.000 0.262 55 P C -0.680 176.415 177.300 -0.341 0.000 1.304 55 P CA 0.069 62.946 63.100 -0.372 0.000 0.859 55 P CB 0.004 31.454 31.700 -0.417 0.000 1.310 56 Y N 0.414 120.720 120.300 0.010 0.000 2.374 56 Y HA 0.544 5.096 4.550 0.003 0.000 0.322 56 Y C 1.055 176.983 175.900 0.047 0.000 1.275 56 Y CA -0.637 57.491 58.100 0.046 0.000 1.307 56 Y CB 0.834 39.344 38.460 0.083 0.000 1.282 56 Y HN -0.125 nan 8.280 nan 0.000 0.509 57 N N -0.584 118.274 118.700 0.262 0.000 2.516 57 N HA 0.251 4.993 4.740 0.004 0.000 0.268 57 N C -1.997 173.616 175.510 0.171 0.000 1.096 57 N CA -0.259 52.900 53.050 0.181 0.000 0.954 57 N CB 1.935 40.489 38.487 0.111 0.000 1.676 57 N HN 0.653 nan 8.380 nan 0.000 0.490 58 T N 2.896 117.545 114.554 0.159 0.000 2.863 58 T HA 0.554 4.906 4.350 0.004 0.000 0.285 58 T C -2.670 172.035 174.700 0.009 0.000 1.009 58 T CA -1.031 61.116 62.100 0.079 0.000 0.989 58 T CB 2.125 71.003 68.868 0.017 0.000 1.004 58 T HN 0.365 nan 8.240 nan 0.000 0.455 59 P HA 0.426 nan 4.420 nan 0.000 0.274 59 P C -1.132 175.925 177.300 -0.404 0.000 1.231 59 P CA -0.382 62.614 63.100 -0.172 0.000 0.790 59 P CB 0.815 32.487 31.700 -0.047 0.000 0.951 60 V N 1.889 121.420 119.914 -0.638 0.000 2.823 60 V HA 0.585 4.707 4.120 0.004 0.000 0.312 60 V C -0.384 175.123 176.094 -0.980 0.000 1.072 60 V CA -0.477 61.447 62.300 -0.628 0.000 0.937 60 V CB 1.596 33.200 31.823 -0.365 0.000 1.013 60 V HN 0.380 nan 8.190 nan 0.000 0.430 61 F N 0.499 120.394 119.950 -0.091 0.000 2.613 61 F HA 0.854 5.383 4.527 0.003 0.000 0.314 61 F C 0.168 175.905 175.800 -0.104 0.000 1.075 61 F CA -0.882 57.044 58.000 -0.122 0.000 0.945 61 F CB 2.146 41.030 39.000 -0.194 0.000 1.310 61 F HN 0.619 nan 8.300 nan 0.000 0.467 62 A N 2.430 125.297 122.820 0.078 0.000 2.291 62 A HA 0.837 5.159 4.320 0.004 0.000 0.311 62 A C -0.924 176.823 177.584 0.271 0.000 1.224 62 A CA -0.495 51.591 52.037 0.082 0.000 0.821 62 A CB 0.179 19.027 19.000 -0.252 0.000 1.172 62 A HN 0.716 nan 8.150 nan 0.000 0.494 63 I N -0.672 120.101 120.570 0.338 0.000 2.693 63 I HA 0.666 4.838 4.170 0.004 0.000 0.303 63 I C -0.125 176.123 176.117 0.218 0.000 1.025 63 I CA -0.909 60.548 61.300 0.260 0.000 1.086 63 I CB 1.506 39.592 38.000 0.143 0.000 1.268 63 I HN 0.342 nan 8.210 nan 0.000 0.440 64 K N 2.676 123.037 120.400 -0.065 0.000 2.148 64 K HA 0.532 4.854 4.320 0.004 0.000 0.239 64 K C -0.754 175.736 176.600 -0.183 0.000 1.018 64 K CA -0.642 55.441 56.287 -0.341 0.000 0.923 64 K CB 1.255 33.402 32.500 -0.589 0.000 1.117 64 K HN 0.707 nan 8.250 nan 0.000 0.477 65 K N 1.136 121.408 120.400 -0.213 0.000 2.238 65 K HA 0.263 4.585 4.320 0.004 0.000 0.239 65 K C -0.474 176.042 176.600 -0.140 0.000 0.987 65 K CA -0.746 55.459 56.287 -0.137 0.000 0.857 65 K CB 1.685 34.120 32.500 -0.108 0.000 1.154 65 K HN 0.315 nan 8.250 nan 0.000 0.439 66 K N 1.600 121.929 120.400 -0.117 0.000 2.276 66 K HA 0.015 4.337 4.320 0.004 0.000 0.283 66 K C -0.937 175.606 176.600 -0.096 0.000 1.044 66 K CA 0.156 56.376 56.287 -0.112 0.000 0.944 66 K CB 0.432 32.857 32.500 -0.126 0.000 1.012 66 K HN 0.559 nan 8.250 nan 0.000 0.472 67 D N 1.547 121.894 120.400 -0.088 0.000 2.701 67 D HA -0.172 4.470 4.640 0.004 0.000 0.235 67 D C -1.357 174.900 176.300 -0.072 0.000 1.155 67 D CA 1.259 55.216 54.000 -0.072 0.000 0.649 67 D CB -0.696 40.069 40.800 -0.059 0.000 1.050 67 D HN 0.410 nan 8.370 nan 0.000 0.425 68 S N -1.949 113.695 115.700 -0.093 0.000 2.541 68 S HA 0.526 4.998 4.470 0.004 0.000 0.271 68 S C 0.776 175.299 174.600 -0.129 0.000 1.133 68 S CA -0.839 57.305 58.200 -0.093 0.000 0.876 68 S CB 2.113 65.260 63.200 -0.088 0.000 1.105 68 S HN 0.033 nan 8.310 nan 0.000 0.470 69 T N 0.885 115.372 114.554 -0.112 0.000 3.069 69 T HA 0.190 4.543 4.350 0.004 0.000 0.252 69 T C 0.245 174.846 174.700 -0.165 0.000 1.053 69 T CA 0.147 62.165 62.100 -0.138 0.000 0.964 69 T CB 0.004 68.828 68.868 -0.074 0.000 1.005 69 T HN 0.157 nan 8.240 nan 0.000 0.532 70 K N 1.132 121.457 120.400 -0.125 0.000 2.218 70 K HA 0.393 4.715 4.320 0.004 0.000 0.276 70 K C -0.707 175.818 176.600 -0.125 0.000 1.022 70 K CA -0.400 55.846 56.287 -0.067 0.000 0.946 70 K CB 0.551 33.048 32.500 -0.004 0.000 1.000 70 K HN 0.218 nan 8.250 nan 0.000 0.468 71 W N 1.581 122.879 121.300 -0.003 0.000 2.298 71 W HA 0.457 5.119 4.660 0.003 0.000 0.358 71 W C 0.283 176.805 176.519 0.005 0.000 1.241 71 W CA -0.318 57.024 57.345 -0.005 0.000 1.385 71 W CB 0.879 30.334 29.460 -0.008 0.000 1.225 71 W HN 0.283 nan 8.180 nan 0.000 0.654 72 R N 2.153 122.838 120.500 0.309 0.000 2.574 72 R HA 0.260 4.602 4.340 0.004 0.000 0.288 72 R C -0.864 175.549 176.300 0.189 0.000 1.004 72 R CA -0.880 55.337 56.100 0.194 0.000 0.895 72 R CB 1.451 31.827 30.300 0.127 0.000 1.191 72 R HN 0.491 nan 8.270 nan 0.000 0.444 73 K N 4.188 124.670 120.400 0.137 0.000 2.218 73 K HA 0.251 4.573 4.320 0.004 0.000 0.276 73 K C -1.336 175.324 176.600 0.100 0.000 1.022 73 K CA -0.473 55.861 56.287 0.079 0.000 0.946 73 K CB 0.834 33.353 32.500 0.031 0.000 1.000 73 K HN 0.394 nan 8.250 nan 0.000 0.468 74 L N 4.634 125.910 121.223 0.088 0.000 2.409 74 L HA 0.397 4.739 4.340 0.004 0.000 0.272 74 L C -1.685 175.225 176.870 0.067 0.000 0.980 74 L CA -0.582 54.339 54.840 0.136 0.000 0.826 74 L CB 2.037 44.224 42.059 0.213 0.000 1.268 74 L HN 0.389 nan 8.230 nan 0.000 0.407 75 V N 3.361 123.272 119.914 -0.004 0.000 2.459 75 V HA 0.368 4.490 4.120 0.004 0.000 0.295 75 V C -0.573 175.412 176.094 -0.181 0.000 1.029 75 V CA -0.588 61.553 62.300 -0.266 0.000 0.874 75 V CB 1.544 32.962 31.823 -0.675 0.000 0.985 75 V HN 0.767 nan 8.190 nan 0.000 0.438 76 D N 3.378 123.708 120.400 -0.117 0.000 2.483 76 D HA 0.226 4.868 4.640 0.004 0.000 0.220 76 D C 0.256 176.516 176.300 -0.067 0.000 1.173 76 D CA -0.213 53.818 54.000 0.050 0.000 0.964 76 D CB 0.185 41.153 40.800 0.280 0.000 1.046 76 D HN 0.373 nan 8.370 nan 0.000 0.517 77 F N 1.877 121.920 119.950 0.154 0.000 2.773 77 F HA 0.226 4.756 4.527 0.004 0.000 0.304 77 F C 2.086 177.971 175.800 0.143 0.000 1.129 77 F CA -0.173 57.922 58.000 0.158 0.000 1.378 77 F CB -0.005 39.123 39.000 0.214 0.000 1.095 77 F HN 0.249 nan 8.300 nan 0.000 0.565 78 R N 0.176 120.817 120.500 0.234 0.000 2.140 78 R HA -0.267 4.075 4.340 0.004 0.000 0.250 78 R C 1.993 178.373 176.300 0.133 0.000 1.150 78 R CA 1.992 58.173 56.100 0.136 0.000 0.966 78 R CB -0.343 29.961 30.300 0.006 0.000 0.869 78 R HN 0.187 nan 8.270 nan 0.000 0.445 79 E N 0.618 120.903 120.200 0.143 0.000 2.107 79 E HA -0.119 4.234 4.350 0.004 0.000 0.191 79 E C 1.704 178.394 176.600 0.150 0.000 0.982 79 E CA 0.612 57.086 56.400 0.122 0.000 0.809 79 E CB -0.103 29.665 29.700 0.113 0.000 0.756 79 E HN 0.120 nan 8.360 nan 0.000 0.459 80 L N 0.902 122.268 121.223 0.238 0.000 2.027 80 L HA -0.106 4.236 4.340 0.004 0.000 0.206 80 L C 1.468 178.510 176.870 0.288 0.000 1.074 80 L CA 1.726 56.721 54.840 0.258 0.000 0.745 80 L CB -0.735 41.536 42.059 0.354 0.000 0.898 80 L HN 0.106 nan 8.230 nan 0.000 0.433 81 N N 0.059 118.940 118.700 0.303 0.000 2.272 81 N HA -0.175 4.567 4.740 0.004 0.000 0.185 81 N C 1.582 177.147 175.510 0.091 0.000 1.014 81 N CA 1.176 54.340 53.050 0.191 0.000 0.870 81 N CB -0.209 38.366 38.487 0.146 0.000 0.975 81 N HN 0.490 nan 8.380 nan 0.000 0.433 82 K N 0.349 120.798 120.400 0.083 0.000 2.365 82 K HA 0.119 4.441 4.320 0.004 0.000 0.197 82 K C 1.326 177.938 176.600 0.020 0.000 1.042 82 K CA 0.446 56.752 56.287 0.032 0.000 0.987 82 K CB 0.265 32.782 32.500 0.027 0.000 0.779 82 K HN 0.207 nan 8.250 nan 0.000 0.484 83 R N 0.331 120.859 120.500 0.047 0.000 2.334 83 R HA 0.104 4.446 4.340 0.004 0.000 0.212 83 R C 0.196 176.512 176.300 0.025 0.000 0.897 83 R CA 0.127 56.236 56.100 0.015 0.000 1.056 83 R CB 0.515 30.810 30.300 -0.009 0.000 1.046 83 R HN -0.059 nan 8.270 nan 0.000 0.513 84 T N 3.013 117.623 114.554 0.094 0.000 2.869 84 T HA 0.041 4.393 4.350 0.004 0.000 0.295 84 T C 0.073 174.719 174.700 -0.089 0.000 0.987 84 T CA -0.407 61.769 62.100 0.127 0.000 1.109 84 T CB 1.170 70.226 68.868 0.314 0.000 0.932 84 T HN 0.245 nan 8.240 nan 0.000 0.518 85 Q N 2.714 122.396 119.800 -0.197 0.000 2.342 85 Q HA -0.043 4.299 4.340 0.004 0.000 0.330 85 Q C -0.631 175.020 176.000 -0.581 0.000 1.117 85 Q CA 0.070 55.646 55.803 -0.380 0.000 1.010 85 Q CB 0.156 28.612 28.738 -0.470 0.000 1.204 85 Q HN 0.491 nan 8.270 nan 0.000 0.400 86 D N 1.922 122.020 120.400 -0.502 0.000 2.493 86 D HA -0.028 4.614 4.640 0.004 0.000 0.240 86 D C -0.797 174.992 176.300 -0.851 0.000 1.142 86 D CA 0.668 54.294 54.000 -0.624 0.000 0.872 86 D CB 0.271 40.697 40.800 -0.623 0.000 1.173 86 D HN 0.381 nan 8.370 nan 0.000 0.467 87 F N 2.185 121.730 119.950 -0.675 0.000 2.313 87 F HA 0.265 4.794 4.527 0.003 0.000 0.369 87 F C -0.166 175.383 175.800 -0.418 0.000 1.109 87 F CA -0.669 57.026 58.000 -0.509 0.000 1.132 87 F CB 0.462 39.226 39.000 -0.393 0.000 1.291 87 F HN 0.221 nan 8.300 nan 0.000 0.496 88 W N 3.591 124.962 121.300 0.117 0.000 2.529 88 W HA 0.453 5.115 4.660 0.004 0.000 0.321 88 W C 0.043 176.623 176.519 0.102 0.000 1.047 88 W CA -0.816 56.574 57.345 0.075 0.000 1.216 88 W CB 1.280 30.754 29.460 0.023 0.000 1.357 88 W HN 0.151 nan 8.180 nan 0.000 0.489 89 E N 2.321 122.718 120.200 0.329 0.000 2.133 89 E HA 0.115 4.467 4.350 0.004 0.000 0.274 89 E C -0.070 176.613 176.600 0.138 0.000 0.930 89 E CA -0.510 56.004 56.400 0.191 0.000 0.770 89 E CB 1.881 31.649 29.700 0.113 0.000 1.104 89 E HN 0.462 nan 8.360 nan 0.000 0.403 90 V N 2.379 122.359 119.914 0.109 0.000 1.983 90 V HA 0.050 4.172 4.120 0.004 0.000 0.237 90 V C 0.584 176.706 176.094 0.046 0.000 1.601 90 V CA 0.628 62.968 62.300 0.067 0.000 1.566 90 V CB -0.443 31.414 31.823 0.056 0.000 1.557 90 V HN 0.667 nan 8.190 nan 0.000 0.500 91 Q N 1.359 121.187 119.800 0.047 0.000 2.340 91 Q HA 0.398 4.740 4.340 0.004 0.000 0.173 91 Q C 0.983 177.006 176.000 0.038 0.000 0.692 91 Q CA 0.348 56.172 55.803 0.035 0.000 0.904 91 Q CB 0.446 29.204 28.738 0.032 0.000 1.228 91 Q HN 0.606 nan 8.270 nan 0.000 0.387 92 L N -2.741 118.513 121.223 0.053 0.000 2.877 92 L HA 0.454 4.796 4.340 0.004 0.000 0.275 92 L C 0.918 177.832 176.870 0.072 0.000 1.027 92 L CA 0.590 55.463 54.840 0.056 0.000 1.135 92 L CB 1.349 43.447 42.059 0.065 0.000 2.080 92 L HN 0.315 nan 8.230 nan 0.000 0.560 93 G N 0.765 109.628 108.800 0.104 0.000 2.157 93 G HA2 -0.314 3.648 3.960 0.004 0.000 0.248 93 G HA3 -0.314 3.648 3.960 0.004 0.000 0.248 93 G C 0.622 175.629 174.900 0.178 0.000 0.979 93 G CA 0.046 45.239 45.100 0.154 0.000 0.650 93 G HN 0.339 nan 8.290 nan 0.000 0.529 94 I N 0.439 121.098 120.570 0.148 0.000 3.704 94 I HA -0.173 4.000 4.170 0.004 0.000 0.126 94 I C -0.796 175.464 176.117 0.239 0.000 1.017 94 I CA 0.496 61.900 61.300 0.174 0.000 2.740 94 I CB 0.002 38.086 38.000 0.138 0.000 1.302 94 I HN 0.280 nan 8.210 nan 0.000 0.342 95 P HA 0.107 nan 4.420 nan 0.000 0.296 95 P C -0.652 176.797 177.300 0.249 0.000 1.295 95 P CA -0.154 63.070 63.100 0.206 0.000 0.754 95 P CB 0.261 32.038 31.700 0.128 0.000 1.311 96 H N -0.096 119.001 119.070 0.045 0.000 2.589 96 H HA 0.293 4.851 4.556 0.004 0.000 0.335 96 H C -2.164 173.080 175.328 -0.140 0.000 1.019 96 H CA -1.928 54.051 56.048 -0.116 0.000 1.213 96 H CB 1.052 30.740 29.762 -0.123 0.000 1.472 96 H HN 0.145 nan 8.280 nan 0.000 0.508 97 P HA 0.089 nan 4.420 nan 0.000 0.264 97 P C 0.571 177.535 177.300 -0.561 0.000 1.537 97 P CA 0.040 62.844 63.100 -0.493 0.000 1.189 97 P CB 0.086 31.525 31.700 -0.435 0.000 1.687 98 A N 2.982 125.621 122.820 -0.301 0.000 2.032 98 A HA -0.143 4.179 4.320 0.004 0.000 0.221 98 A C 2.271 179.747 177.584 -0.181 0.000 1.165 98 A CA 2.032 53.962 52.037 -0.179 0.000 0.645 98 A CB -1.157 17.811 19.000 -0.053 0.000 0.807 98 A HN 0.497 nan 8.150 nan 0.000 0.453 99 G N -0.600 108.096 108.800 -0.173 0.000 2.448 99 G HA2 -0.040 3.922 3.960 0.004 0.000 0.218 99 G HA3 -0.040 3.922 3.960 0.004 0.000 0.218 99 G C 1.357 176.168 174.900 -0.148 0.000 1.135 99 G CA 0.889 45.911 45.100 -0.131 0.000 0.784 99 G HN 0.441 nan 8.290 nan 0.000 0.543 100 L N 1.834 122.934 121.223 -0.204 0.000 2.051 100 L HA -0.173 4.170 4.340 0.004 0.000 0.214 100 L C 2.942 179.705 176.870 -0.178 0.000 1.076 100 L CA 2.675 57.409 54.840 -0.178 0.000 0.758 100 L CB -0.493 41.420 42.059 -0.244 0.000 0.890 100 L HN 0.513 nan 8.230 nan 0.000 0.433 101 K N -0.995 119.282 120.400 -0.206 0.000 2.209 101 K HA -0.233 4.089 4.320 0.004 0.000 0.204 101 K C 2.119 178.593 176.600 -0.209 0.000 1.048 101 K CA 1.748 57.904 56.287 -0.219 0.000 0.940 101 K CB -0.438 31.947 32.500 -0.192 0.000 0.729 101 K HN 0.284 nan 8.250 nan 0.000 0.451 102 K N 1.066 121.374 120.400 -0.153 0.000 2.459 102 K HA 0.028 4.350 4.320 0.004 0.000 0.193 102 K C -0.251 176.277 176.600 -0.120 0.000 1.030 102 K CA 0.042 56.256 56.287 -0.121 0.000 1.026 102 K CB 0.361 32.812 32.500 -0.082 0.000 0.809 102 K HN -0.021 nan 8.250 nan 0.000 0.504 103 K N 1.786 122.108 120.400 -0.129 0.000 2.412 103 K HA -0.010 4.313 4.320 0.004 0.000 0.281 103 K C 0.831 177.359 176.600 -0.119 0.000 1.027 103 K CA 0.152 56.379 56.287 -0.100 0.000 0.989 103 K CB 0.894 33.353 32.500 -0.069 0.000 0.935 103 K HN -0.042 nan 8.250 nan 0.000 0.475 104 K N 0.782 121.134 120.400 -0.081 0.000 2.147 104 K HA -0.029 4.293 4.320 0.004 0.000 0.205 104 K C 0.333 176.920 176.600 -0.022 0.000 1.049 104 K CA 0.876 57.119 56.287 -0.072 0.000 0.936 104 K CB 0.120 32.581 32.500 -0.064 0.000 0.722 104 K HN 0.379 nan 8.250 nan 0.000 0.446 105 S N -0.010 115.643 115.700 -0.079 0.000 2.540 105 S HA 0.493 4.965 4.470 0.004 0.000 0.275 105 S C -0.964 173.548 174.600 -0.147 0.000 1.123 105 S CA -0.869 57.235 58.200 -0.160 0.000 0.907 105 S CB 2.854 65.760 63.200 -0.490 0.000 1.081 105 S HN -0.130 nan 8.310 nan 0.000 0.476 106 V N 2.106 121.947 119.914 -0.121 0.000 2.569 106 V HA 0.547 4.669 4.120 0.004 0.000 0.301 106 V C -0.321 175.810 176.094 0.062 0.000 1.044 106 V CA -0.481 61.843 62.300 0.040 0.000 0.874 106 V CB 2.061 33.923 31.823 0.065 0.000 1.002 106 V HN 0.869 nan 8.190 nan 0.000 0.424 107 T N 4.066 118.710 114.554 0.151 0.000 2.824 107 T HA 0.626 4.978 4.350 0.004 0.000 0.280 107 T C -0.517 174.162 174.700 -0.035 0.000 0.995 107 T CA -0.296 61.864 62.100 0.100 0.000 1.009 107 T CB 1.647 70.627 68.868 0.187 0.000 0.955 107 T HN 0.378 nan 8.240 nan 0.000 0.452 108 V N 5.410 125.256 119.914 -0.114 0.000 2.384 108 V HA 0.506 4.628 4.120 0.004 0.000 0.287 108 V C -0.420 175.578 176.094 -0.160 0.000 1.020 108 V CA -0.715 61.396 62.300 -0.316 0.000 0.850 108 V CB 1.148 32.694 31.823 -0.463 0.000 0.987 108 V HN 0.673 nan 8.190 nan 0.000 0.436 109 L N 3.588 124.716 121.223 -0.158 0.000 2.334 109 L HA 0.574 4.916 4.340 0.004 0.000 0.276 109 L C -0.273 176.542 176.870 -0.091 0.000 1.014 109 L CA -0.411 54.371 54.840 -0.097 0.000 0.815 109 L CB 1.908 43.916 42.059 -0.086 0.000 1.268 109 L HN 0.551 nan 8.230 nan 0.000 0.428 110 D N 1.343 121.695 120.400 -0.080 0.000 2.313 110 D HA 0.319 4.961 4.640 0.004 0.000 0.239 110 D C 0.168 176.382 176.300 -0.143 0.000 1.142 110 D CA -0.224 53.724 54.000 -0.088 0.000 0.847 110 D CB 1.506 42.266 40.800 -0.067 0.000 1.082 110 D HN 0.241 nan 8.370 nan 0.000 0.480 111 V N 1.968 121.758 119.914 -0.206 0.000 2.988 111 V HA 0.469 4.591 4.120 0.004 0.000 0.356 111 V C 1.541 177.292 176.094 -0.572 0.000 1.380 111 V CA 0.185 62.292 62.300 -0.322 0.000 1.184 111 V CB 0.447 32.097 31.823 -0.287 0.000 1.204 111 V HN 0.478 nan 8.190 nan 0.000 0.530 112 G N 1.613 110.146 108.800 -0.445 0.000 2.450 112 G HA2 -0.228 3.735 3.960 0.004 0.000 0.220 112 G HA3 -0.228 3.735 3.960 0.004 0.000 0.220 112 G C 0.792 175.250 174.900 -0.738 0.000 1.130 112 G CA 1.407 46.198 45.100 -0.516 0.000 0.760 112 G HN 0.657 nan 8.290 nan 0.000 0.557 113 D N 0.975 121.013 120.400 -0.604 0.000 2.269 113 D HA 0.156 4.798 4.640 0.004 0.000 0.208 113 D C 2.574 178.529 176.300 -0.575 0.000 0.963 113 D CA 0.782 54.428 54.000 -0.590 0.000 0.864 113 D CB -0.148 40.483 40.800 -0.282 0.000 0.936 113 D HN 0.331 nan 8.370 nan 0.000 0.505 114 A N 0.628 123.024 122.820 -0.707 0.000 1.948 114 A HA -0.246 4.076 4.320 0.004 0.000 0.220 114 A C 1.500 178.589 177.584 -0.825 0.000 1.177 114 A CA 1.093 52.677 52.037 -0.756 0.000 0.636 114 A CB -1.068 17.259 19.000 -1.122 0.000 0.815 114 A HN 0.245 nan 8.150 nan 0.000 0.449 115 Y N -1.027 118.780 120.300 -0.822 0.000 2.365 115 Y HA -0.176 4.376 4.550 0.003 0.000 0.287 115 Y C 1.819 177.670 175.900 -0.082 0.000 1.162 115 Y CA 0.453 58.229 58.100 -0.540 0.000 1.260 115 Y CB -0.960 37.218 38.460 -0.470 0.000 0.976 115 Y HN 0.370 nan 8.280 nan 0.000 0.548 116 F N -0.593 119.419 119.950 0.102 0.000 2.710 116 F HA -0.016 4.513 4.527 0.003 0.000 0.298 116 F C 2.287 178.165 175.800 0.129 0.000 1.137 116 F CA 0.457 58.534 58.000 0.129 0.000 1.444 116 F CB -1.231 37.839 39.000 0.115 0.000 1.111 116 F HN 0.033 nan 8.300 nan 0.000 0.580 117 S N -1.138 114.737 115.700 0.291 0.000 2.603 117 S HA 0.161 4.633 4.470 0.004 0.000 0.220 117 S C 0.387 175.147 174.600 0.266 0.000 0.967 117 S CA -0.054 58.300 58.200 0.257 0.000 0.920 117 S CB -0.702 62.645 63.200 0.244 0.000 0.773 117 S HN -0.073 nan 8.310 nan 0.000 0.529 118 V N 2.901 122.995 119.914 0.300 0.000 2.487 118 V HA 0.481 4.603 4.120 0.004 0.000 0.298 118 V C -2.659 173.564 176.094 0.215 0.000 1.028 118 V CA -2.266 60.192 62.300 0.262 0.000 0.860 118 V CB 1.645 33.671 31.823 0.338 0.000 0.991 118 V HN 0.102 nan 8.190 nan 0.000 0.427 119 P HA 0.249 nan 4.420 nan 0.000 0.272 119 P C -0.736 176.645 177.300 0.135 0.000 1.223 119 P CA -0.271 62.912 63.100 0.138 0.000 0.784 119 P CB 0.755 32.518 31.700 0.106 0.000 0.923 120 L N 2.206 123.506 121.223 0.129 0.000 2.307 120 L HA 0.326 4.668 4.340 0.004 0.000 0.284 120 L C 0.158 177.102 176.870 0.124 0.000 1.023 120 L CA -0.931 53.984 54.840 0.124 0.000 0.810 120 L CB 1.250 43.380 42.059 0.119 0.000 1.231 120 L HN 0.386 nan 8.230 nan 0.000 0.423 121 D N 2.779 123.257 120.400 0.130 0.000 2.658 121 D HA -0.186 4.456 4.640 0.004 0.000 0.230 121 D C 1.086 177.477 176.300 0.152 0.000 1.118 121 D CA 0.739 54.822 54.000 0.138 0.000 0.848 121 D CB 0.932 41.821 40.800 0.149 0.000 1.160 121 D HN 0.599 nan 8.370 nan 0.000 0.497 122 E N 2.212 122.474 120.200 0.103 0.000 2.070 122 E HA -0.234 4.118 4.350 0.004 0.000 0.197 122 E C 0.874 177.505 176.600 0.052 0.000 1.004 122 E CA 1.926 58.368 56.400 0.069 0.000 0.805 122 E CB 0.084 29.813 29.700 0.048 0.000 0.744 122 E HN 0.670 nan 8.360 nan 0.000 0.451 123 D N -1.275 119.173 120.400 0.079 0.000 2.371 123 D HA -0.075 4.567 4.640 0.004 0.000 0.221 123 D C 0.952 177.255 176.300 0.006 0.000 0.986 123 D CA 0.302 54.327 54.000 0.042 0.000 0.899 123 D CB 0.046 40.898 40.800 0.088 0.000 0.902 123 D HN 0.160 nan 8.370 nan 0.000 0.530 124 F N 1.044 120.971 119.950 -0.037 0.000 2.374 124 F HA 0.157 4.686 4.527 0.004 0.000 0.291 124 F C 1.902 177.609 175.800 -0.155 0.000 1.084 124 F CA 0.416 58.408 58.000 -0.014 0.000 1.413 124 F CB 0.163 39.180 39.000 0.028 0.000 1.099 124 F HN -0.265 nan 8.300 nan 0.000 0.534 125 R N 1.081 121.516 120.500 -0.108 0.000 2.159 125 R HA -0.294 4.048 4.340 0.004 0.000 0.252 125 R C 2.193 178.350 176.300 -0.238 0.000 1.144 125 R CA 2.408 58.441 56.100 -0.111 0.000 0.961 125 R CB -0.926 29.360 30.300 -0.024 0.000 0.877 125 R HN 0.403 nan 8.270 nan 0.000 0.444 126 K N -0.108 120.062 120.400 -0.384 0.000 2.160 126 K HA -0.205 4.117 4.320 0.004 0.000 0.206 126 K C 1.438 177.795 176.600 -0.404 0.000 1.047 126 K CA 1.893 57.959 56.287 -0.370 0.000 0.930 126 K CB -0.460 31.802 32.500 -0.398 0.000 0.720 126 K HN 0.254 nan 8.250 nan 0.000 0.450 127 Y N 2.435 122.452 120.300 -0.472 0.000 2.571 127 Y HA -0.040 4.512 4.550 0.003 0.000 0.294 127 Y C 2.198 177.940 175.900 -0.264 0.000 1.141 127 Y CA 1.109 58.845 58.100 -0.607 0.000 1.308 127 Y CB -0.520 37.374 38.460 -0.943 0.000 1.002 127 Y HN 0.328 nan 8.280 nan 0.000 0.551 128 T N -2.579 111.968 114.554 -0.012 0.000 3.144 128 T HA 0.459 4.811 4.350 0.004 0.000 0.249 128 T C 0.902 175.852 174.700 0.417 0.000 1.089 128 T CA 0.020 62.285 62.100 0.274 0.000 0.989 128 T CB -0.567 68.466 68.868 0.274 0.000 0.992 128 T HN 0.207 nan 8.240 nan 0.000 0.540 129 A N 1.960 124.920 122.820 0.233 0.000 2.566 129 A HA 0.491 4.813 4.320 0.004 0.000 0.245 129 A C 0.036 177.777 177.584 0.262 0.000 1.056 129 A CA -0.323 51.813 52.037 0.164 0.000 0.757 129 A CB -0.762 18.314 19.000 0.127 0.000 0.979 129 A HN 0.744 nan 8.150 nan 0.000 0.508 130 F N -0.054 119.956 119.950 0.101 0.000 2.664 130 F HA 0.886 5.415 4.527 0.003 0.000 0.329 130 F C -0.228 175.596 175.800 0.039 0.000 1.090 130 F CA -0.936 57.094 58.000 0.050 0.000 0.978 130 F CB 1.450 40.463 39.000 0.022 0.000 1.378 130 F HN 0.292 nan 8.300 nan 0.000 0.495 131 T N 2.249 116.919 114.554 0.192 0.000 2.928 131 T HA 0.502 4.854 4.350 0.004 0.000 0.296 131 T C -0.611 174.149 174.700 0.099 0.000 1.000 131 T CA -0.408 61.722 62.100 0.051 0.000 0.989 131 T CB 1.365 70.234 68.868 0.003 0.000 1.005 131 T HN 0.577 nan 8.240 nan 0.000 0.442 132 I N 6.007 126.625 120.570 0.081 0.000 2.322 132 I HA 0.246 4.418 4.170 0.004 0.000 0.292 132 I C -1.772 174.338 176.117 -0.012 0.000 1.060 132 I CA -2.128 59.206 61.300 0.057 0.000 1.309 132 I CB 0.864 38.916 38.000 0.086 0.000 1.415 132 I HN 0.307 nan 8.210 nan 0.000 0.492 133 P HA 0.098 nan 4.420 nan 0.000 0.274 133 P C -0.623 176.644 177.300 -0.056 0.000 1.237 133 P CA -0.276 62.794 63.100 -0.050 0.000 0.793 133 P CB 1.106 32.771 31.700 -0.058 0.000 0.977 134 S N 1.239 116.903 115.700 -0.059 0.000 2.537 134 S HA 0.513 4.985 4.470 0.004 0.000 0.301 134 S C 0.427 174.990 174.600 -0.061 0.000 1.092 134 S CA -1.032 57.133 58.200 -0.059 0.000 1.048 134 S CB 0.542 63.708 63.200 -0.057 0.000 1.053 134 S HN 0.311 nan 8.310 nan 0.000 0.501 135 I N 2.477 123.012 120.570 -0.058 0.000 2.710 135 I HA 0.035 4.207 4.170 0.004 0.000 0.286 135 I C 1.147 177.231 176.117 -0.055 0.000 1.181 135 I CA 0.300 61.565 61.300 -0.058 0.000 1.430 135 I CB -0.297 37.672 38.000 -0.053 0.000 1.367 135 I HN 0.970 nan 8.210 nan 0.000 0.577 136 N N 4.500 123.165 118.700 -0.058 0.000 2.708 136 N HA -0.298 4.444 4.740 0.004 0.000 0.251 136 N C 0.168 175.646 175.510 -0.055 0.000 1.123 136 N CA 1.399 54.416 53.050 -0.054 0.000 0.739 136 N CB -1.381 37.079 38.487 -0.045 0.000 1.113 136 N HN 0.920 nan 8.380 nan 0.000 0.561 137 N N -1.701 116.964 118.700 -0.060 0.000 2.741 137 N HA -0.264 4.478 4.740 0.004 0.000 0.250 137 N C 0.363 175.842 175.510 -0.052 0.000 1.115 137 N CA 0.865 53.880 53.050 -0.058 0.000 0.724 137 N CB -0.837 37.615 38.487 -0.058 0.000 1.090 137 N HN 0.629 nan 8.380 nan 0.000 0.558 138 E N -0.018 120.152 120.200 -0.050 0.000 2.070 138 E HA -0.162 4.191 4.350 0.004 0.000 0.197 138 E C 1.359 177.929 176.600 -0.049 0.000 1.004 138 E CA 1.809 58.181 56.400 -0.046 0.000 0.805 138 E CB 0.075 29.749 29.700 -0.044 0.000 0.744 138 E HN 0.646 nan 8.360 nan 0.000 0.451 139 T N -2.960 111.561 114.554 -0.054 0.000 2.910 139 T HA 0.355 4.707 4.350 0.004 0.000 0.287 139 T C -2.395 172.267 174.700 -0.063 0.000 1.050 139 T CA -1.768 60.296 62.100 -0.059 0.000 1.011 139 T CB 1.605 70.434 68.868 -0.065 0.000 1.195 139 T HN -0.274 nan 8.240 nan 0.000 0.540 140 P HA 0.363 nan 4.420 nan 0.000 0.249 140 P C 0.614 177.869 177.300 -0.076 0.000 1.229 140 P CA 0.520 63.578 63.100 -0.070 0.000 0.788 140 P CB -0.300 31.357 31.700 -0.072 0.000 1.072 141 G N 0.166 108.918 108.800 -0.081 0.000 2.612 141 G HA2 -0.130 3.832 3.960 0.004 0.000 0.686 141 G HA3 -0.130 3.832 3.960 0.004 0.000 0.686 141 G C -1.057 173.772 174.900 -0.119 0.000 1.274 141 G CA -1.008 44.042 45.100 -0.084 0.000 0.849 141 G HN 0.052 nan 8.290 nan 0.000 0.595 142 I N 1.794 122.290 120.570 -0.124 0.000 2.301 142 I HA 0.380 4.553 4.170 0.004 0.000 0.292 142 I C 0.907 176.837 176.117 -0.312 0.000 1.046 142 I CA -0.452 60.713 61.300 -0.226 0.000 1.282 142 I CB 1.035 38.930 38.000 -0.175 0.000 1.409 142 I HN 0.304 nan 8.210 nan 0.000 0.484 143 R N 6.271 126.518 120.500 -0.420 0.000 2.368 143 R HA 0.579 4.921 4.340 0.004 0.000 0.302 143 R C -1.251 174.640 176.300 -0.682 0.000 1.002 143 R CA -0.677 55.163 56.100 -0.432 0.000 0.929 143 R CB 1.367 31.496 30.300 -0.284 0.000 1.073 143 R HN 0.428 nan 8.270 nan 0.000 0.464 144 Y N -0.082 119.845 120.300 -0.621 0.000 2.644 144 Y HA 0.278 4.830 4.550 0.003 0.000 0.338 144 Y C 0.091 175.623 175.900 -0.613 0.000 1.119 144 Y CA -0.944 56.759 58.100 -0.661 0.000 1.060 144 Y CB 2.120 40.026 38.460 -0.924 0.000 1.294 144 Y HN 0.475 nan 8.280 nan 0.000 0.472 145 Q N -0.555 119.168 119.800 -0.129 0.000 2.501 145 Q HA 0.565 4.907 4.340 0.004 0.000 0.288 145 Q C -2.143 173.901 176.000 0.074 0.000 1.051 145 Q CA -1.192 54.628 55.803 0.028 0.000 0.788 145 Q CB 2.375 31.120 28.738 0.012 0.000 1.469 145 Q HN 0.625 nan 8.270 nan 0.000 0.416 146 Y N 0.582 120.966 120.300 0.139 0.000 2.320 146 Y HA 0.284 4.836 4.550 0.003 0.000 0.324 146 Y C 0.466 176.394 175.900 0.047 0.000 1.190 146 Y CA 0.129 58.295 58.100 0.110 0.000 1.215 146 Y CB 1.646 40.188 38.460 0.137 0.000 1.221 146 Y HN 0.781 nan 8.280 nan 0.000 0.486 147 N N 0.093 118.908 118.700 0.192 0.000 2.407 147 N HA 0.091 4.833 4.740 0.004 0.000 0.182 147 N C -0.364 175.244 175.510 0.163 0.000 1.079 147 N CA 0.112 53.238 53.050 0.127 0.000 0.882 147 N CB 0.756 39.280 38.487 0.062 0.000 1.106 147 N HN 0.357 nan 8.380 nan 0.000 0.461 148 V N -1.221 118.833 119.914 0.233 0.000 3.369 148 V HA 0.476 4.598 4.120 0.004 0.000 0.301 148 V C 0.004 176.258 176.094 0.267 0.000 1.184 148 V CA -1.195 61.260 62.300 0.258 0.000 1.013 148 V CB 0.653 32.653 31.823 0.296 0.000 1.230 148 V HN -0.077 nan 8.190 nan 0.000 0.464 149 L N 2.194 123.579 121.223 0.270 0.000 2.433 149 L HA 0.380 4.723 4.340 0.004 0.000 0.275 149 L C -2.274 174.663 176.870 0.112 0.000 1.128 149 L CA -1.294 53.624 54.840 0.129 0.000 0.875 149 L CB 0.423 42.501 42.059 0.033 0.000 1.171 149 L HN 0.496 nan 8.230 nan 0.000 0.463 150 P HA 0.119 nan 4.420 nan 0.000 0.275 150 P C -1.004 176.278 177.300 -0.030 0.000 1.228 150 P CA -0.506 62.344 63.100 -0.415 0.000 0.786 150 P CB 0.554 31.741 31.700 -0.856 0.000 0.927 151 Q N 0.993 120.915 119.800 0.203 0.000 2.332 151 Q HA 0.394 4.736 4.340 0.004 0.000 0.263 151 Q C 1.176 177.352 176.000 0.293 0.000 0.979 151 Q CA 0.694 56.638 55.803 0.235 0.000 0.885 151 Q CB 0.100 28.976 28.738 0.231 0.000 1.218 151 Q HN 0.849 nan 8.270 nan 0.000 0.405 152 G N 1.704 110.654 108.800 0.250 0.000 2.175 152 G HA2 -0.248 3.714 3.960 0.004 0.000 0.244 152 G HA3 -0.248 3.714 3.960 0.004 0.000 0.244 152 G C -0.644 174.464 174.900 0.346 0.000 0.982 152 G CA -0.124 45.181 45.100 0.342 0.000 0.641 152 G HN 0.641 nan 8.290 nan 0.000 0.527 153 W N 2.110 123.312 121.300 -0.163 0.000 2.375 153 W HA 0.628 5.290 4.660 0.003 0.000 0.336 153 W C 1.474 177.822 176.519 -0.286 0.000 1.160 153 W CA -0.672 56.436 57.345 -0.395 0.000 1.266 153 W CB 0.954 29.959 29.460 -0.758 0.000 1.195 153 W HN 0.126 nan 8.180 nan 0.000 0.599 154 K N 2.083 121.985 120.400 -0.831 0.000 2.116 154 K HA 0.027 4.349 4.320 0.004 0.000 0.203 154 K C 1.643 177.518 176.600 -1.207 0.000 1.052 154 K CA 1.539 57.352 56.287 -0.789 0.000 0.952 154 K CB -0.695 31.520 32.500 -0.476 0.000 0.729 154 K HN 0.644 nan 8.250 nan 0.000 0.446 155 G N 0.708 108.186 108.800 -2.203 0.000 2.470 155 G HA2 -0.197 3.765 3.960 0.004 0.000 0.220 155 G HA3 -0.197 3.765 3.960 0.004 0.000 0.220 155 G C 1.358 175.368 174.900 -1.484 0.000 1.121 155 G CA 0.631 44.320 45.100 -2.353 0.000 0.766 155 G HN 0.341 nan 8.290 nan 0.000 0.553 156 S N 1.228 116.291 115.700 -1.062 0.000 2.354 156 S HA -0.081 4.391 4.470 0.004 0.000 0.219 156 S C 0.496 174.674 174.600 -0.703 0.000 1.035 156 S CA 1.655 59.417 58.200 -0.730 0.000 1.037 156 S CB -0.609 62.062 63.200 -0.881 0.000 0.956 156 S HN 0.394 nan 8.310 nan 0.000 0.428 157 P HA 0.001 nan 4.420 nan 0.000 0.220 157 P C 1.132 178.295 177.300 -0.227 0.000 1.148 157 P CA 1.306 64.299 63.100 -0.177 0.000 0.803 157 P CB -0.082 31.549 31.700 -0.115 0.000 0.782 158 A N 0.850 123.364 122.820 -0.510 0.000 1.851 158 A HA -0.167 4.155 4.320 0.004 0.000 0.216 158 A C 2.353 179.720 177.584 -0.362 0.000 1.195 158 A CA 1.704 53.409 52.037 -0.554 0.000 0.622 158 A CB -1.608 16.650 19.000 -1.235 0.000 0.831 158 A HN 0.128 nan 8.150 nan 0.000 0.444 159 I N -2.314 118.015 120.570 -0.402 0.000 2.286 159 I HA -0.196 3.976 4.170 0.004 0.000 0.248 159 I C 2.122 178.249 176.117 0.017 0.000 1.115 159 I CA 1.261 62.469 61.300 -0.154 0.000 1.392 159 I CB -0.211 37.723 38.000 -0.110 0.000 1.065 159 I HN 0.366 nan 8.210 nan 0.000 0.418 160 F N 1.345 121.237 119.950 -0.097 0.000 2.811 160 F HA -0.051 4.478 4.527 0.004 0.000 0.301 160 F C 2.317 178.120 175.800 0.004 0.000 1.151 160 F CA 0.299 58.310 58.000 0.018 0.000 1.412 160 F CB -0.147 38.962 39.000 0.181 0.000 1.113 160 F HN 0.020 nan 8.300 nan 0.000 0.579 161 Q N 0.219 120.060 119.800 0.069 0.000 2.173 161 Q HA -0.215 4.127 4.340 0.004 0.000 0.208 161 Q C 1.906 177.886 176.000 -0.033 0.000 0.989 161 Q CA 2.578 58.393 55.803 0.019 0.000 0.872 161 Q CB -0.440 28.287 28.738 -0.018 0.000 0.909 161 Q HN 0.320 nan 8.270 nan 0.000 0.420 162 S N -0.815 114.827 115.700 -0.096 0.000 2.371 162 S HA 0.014 4.486 4.470 0.004 0.000 0.221 162 S C 1.935 176.413 174.600 -0.203 0.000 1.036 162 S CA 0.722 58.852 58.200 -0.116 0.000 0.965 162 S CB -0.134 63.006 63.200 -0.100 0.000 0.845 162 S HN 0.416 nan 8.310 nan 0.000 0.475 163 S N 1.628 117.090 115.700 -0.397 0.000 2.442 163 S HA -0.043 4.429 4.470 0.004 0.000 0.236 163 S C 1.760 176.119 174.600 -0.402 0.000 1.007 163 S CA 0.964 58.847 58.200 -0.529 0.000 0.965 163 S CB -0.272 62.349 63.200 -0.964 0.000 0.773 163 S HN 0.328 nan 8.310 nan 0.000 0.504 164 M N 2.023 121.459 119.600 -0.273 0.000 2.081 164 M HA -0.064 4.418 4.480 0.004 0.000 0.261 164 M C 2.065 178.384 176.300 0.032 0.000 1.075 164 M CA 1.717 57.021 55.300 0.006 0.000 1.133 164 M CB -1.284 31.406 32.600 0.150 0.000 1.330 164 M HN 0.193 nan 8.290 nan 0.000 0.414 165 T N 0.304 114.867 114.554 0.015 0.000 2.720 165 T HA -0.188 4.164 4.350 0.004 0.000 0.268 165 T C 1.940 176.669 174.700 0.049 0.000 1.037 165 T CA 1.451 63.579 62.100 0.046 0.000 1.144 165 T CB -0.394 68.492 68.868 0.031 0.000 0.864 165 T HN 0.333 nan 8.240 nan 0.000 0.444 166 K N 0.727 121.116 120.400 -0.017 0.000 2.103 166 K HA -0.016 4.306 4.320 0.004 0.000 0.207 166 K C 2.153 178.755 176.600 0.003 0.000 1.048 166 K CA 1.125 57.384 56.287 -0.046 0.000 0.930 166 K CB -0.310 32.103 32.500 -0.145 0.000 0.716 166 K HN 0.423 nan 8.250 nan 0.000 0.444 167 I N 0.220 120.822 120.570 0.053 0.000 2.716 167 I HA -0.170 4.002 4.170 0.004 0.000 0.259 167 I C 1.137 177.524 176.117 0.450 0.000 1.172 167 I CA 0.283 61.739 61.300 0.262 0.000 1.478 167 I CB 0.140 38.244 38.000 0.173 0.000 1.104 167 I HN -0.021 nan 8.210 nan 0.000 0.439 168 L N 0.746 122.148 121.223 0.298 0.000 2.928 168 L HA 0.126 4.468 4.340 0.004 0.000 0.236 168 L C 1.367 178.403 176.870 0.276 0.000 1.290 168 L CA 0.705 55.733 54.840 0.313 0.000 1.099 168 L CB -0.440 41.734 42.059 0.192 0.000 1.437 168 L HN -0.005 nan 8.230 nan 0.000 0.493 169 E N -0.279 120.104 120.200 0.306 0.000 2.132 169 E HA 0.094 4.446 4.350 0.004 0.000 0.193 169 E C -0.636 176.078 176.600 0.190 0.000 0.951 169 E CA 0.454 56.983 56.400 0.214 0.000 0.843 169 E CB -0.508 29.297 29.700 0.176 0.000 0.807 169 E HN 0.167 nan 8.360 nan 0.000 0.467 170 P HA -0.134 nan 4.420 nan 0.000 0.215 170 P C 1.086 178.369 177.300 -0.028 0.000 1.157 170 P CA 1.142 64.293 63.100 0.085 0.000 0.874 170 P CB -0.082 31.649 31.700 0.052 0.000 0.790 171 F N -0.081 119.727 119.950 -0.237 0.000 2.051 171 F HA -0.162 4.367 4.527 0.004 0.000 0.296 171 F C 2.582 178.344 175.800 -0.064 0.000 1.122 171 F CA 1.426 59.304 58.000 -0.203 0.000 1.201 171 F CB -0.521 38.345 39.000 -0.224 0.000 0.978 171 F HN -0.315 nan 8.300 nan 0.000 0.472 172 R N 0.530 121.147 120.500 0.196 0.000 2.185 172 R HA -0.211 4.131 4.340 0.004 0.000 0.247 172 R C 1.719 178.041 176.300 0.038 0.000 1.159 172 R CA 1.879 58.054 56.100 0.125 0.000 0.988 172 R CB -0.314 30.062 30.300 0.127 0.000 0.871 172 R HN 0.167 nan 8.270 nan 0.000 0.458 173 K N -1.291 119.112 120.400 0.006 0.000 2.399 173 K HA 0.162 4.484 4.320 0.004 0.000 0.196 173 K C 1.418 177.971 176.600 -0.078 0.000 1.103 173 K CA 0.175 56.448 56.287 -0.023 0.000 0.986 173 K CB 0.447 32.947 32.500 0.001 0.000 0.952 173 K HN 0.137 nan 8.250 nan 0.000 0.541 174 Q N 1.335 121.053 119.800 -0.137 0.000 2.515 174 Q HA -0.066 4.277 4.340 0.004 0.000 0.212 174 Q C -1.105 174.738 176.000 -0.261 0.000 0.970 174 Q CA 0.821 56.503 55.803 -0.202 0.000 0.941 174 Q CB -0.019 28.559 28.738 -0.266 0.000 0.998 174 Q HN 0.313 nan 8.270 nan 0.000 0.518 175 N N -2.825 115.732 118.700 -0.237 0.000 3.866 175 N HA 0.078 4.820 4.740 0.004 0.000 0.151 175 N C -2.901 172.538 175.510 -0.119 0.000 1.455 175 N CA -0.801 52.127 53.050 -0.203 0.000 1.007 175 N CB -0.032 38.274 38.487 -0.302 0.000 1.739 175 N HN -0.141 nan 8.380 nan 0.000 0.709 176 P HA 0.041 nan 4.420 nan 0.000 0.258 176 P C -0.035 177.262 177.300 -0.005 0.000 1.319 176 P CA 0.504 63.594 63.100 -0.016 0.000 0.785 176 P CB 0.086 31.779 31.700 -0.012 0.000 1.252 177 D N -1.276 119.116 120.400 -0.013 0.000 2.350 177 D HA -0.000 4.642 4.640 0.004 0.000 0.213 177 D C 0.536 176.852 176.300 0.027 0.000 1.031 177 D CA 0.146 54.147 54.000 0.001 0.000 0.861 177 D CB 0.012 40.807 40.800 -0.008 0.000 0.926 177 D HN 0.218 nan 8.370 nan 0.000 0.520 178 I N 1.144 121.739 120.570 0.043 0.000 2.359 178 I HA 0.188 4.360 4.170 0.004 0.000 0.294 178 I C -0.423 175.753 176.117 0.097 0.000 0.987 178 I CA -1.021 60.333 61.300 0.090 0.000 1.225 178 I CB 2.385 40.469 38.000 0.140 0.000 1.366 178 I HN -0.310 nan 8.210 nan 0.000 0.466 179 V N 7.808 127.781 119.914 0.098 0.000 2.347 179 V HA 0.413 4.535 4.120 0.004 0.000 0.280 179 V C 0.021 176.197 176.094 0.137 0.000 1.021 179 V CA -0.349 62.005 62.300 0.091 0.000 0.847 179 V CB 1.428 33.278 31.823 0.044 0.000 0.990 179 V HN 0.474 nan 8.190 nan 0.000 0.444 180 I N 5.778 126.443 120.570 0.157 0.000 2.382 180 I HA 0.406 4.578 4.170 0.004 0.000 0.286 180 I C -1.093 175.170 176.117 0.243 0.000 1.002 180 I CA -0.657 60.757 61.300 0.191 0.000 1.135 180 I CB 1.479 39.572 38.000 0.155 0.000 1.288 180 I HN 0.583 nan 8.210 nan 0.000 0.448 181 Y N 6.599 126.982 120.300 0.138 0.000 2.446 181 Y HA 0.495 5.047 4.550 0.003 0.000 0.338 181 Y C -0.492 175.536 175.900 0.213 0.000 1.055 181 Y CA -0.843 57.329 58.100 0.121 0.000 1.101 181 Y CB 1.636 40.113 38.460 0.029 0.000 1.221 181 Y HN 0.558 nan 8.280 nan 0.000 0.460 182 Q N 5.404 124.948 119.800 -0.427 0.000 2.330 182 Q HA 0.380 4.722 4.340 0.004 0.000 0.269 182 Q C -2.466 173.178 176.000 -0.594 0.000 1.022 182 Q CA -0.787 54.839 55.803 -0.294 0.000 0.796 182 Q CB 1.484 30.159 28.738 -0.105 0.000 1.271 182 Q HN 0.760 nan 8.270 nan 0.000 0.450 183 Y N 6.742 126.844 120.300 -0.330 0.000 2.338 183 Y HA 0.381 4.933 4.550 0.003 0.000 0.333 183 Y C 0.144 176.077 175.900 0.056 0.000 0.968 183 Y CA -0.470 57.504 58.100 -0.209 0.000 1.123 183 Y CB 0.958 39.334 38.460 -0.139 0.000 1.165 183 Y HN 0.961 nan 8.280 nan 0.000 0.452 184 M N 1.742 121.066 119.600 -0.460 0.000 7.319 184 M HA -0.389 4.093 4.480 0.004 0.000 0.298 184 M C 0.265 176.620 176.300 0.092 0.000 0.480 184 M CA 2.292 57.493 55.300 -0.165 0.000 1.311 184 M CB -1.506 31.111 32.600 0.028 0.000 0.421 184 M HN 0.750 nan 8.290 nan 0.000 0.605 185 D N 0.806 121.323 120.400 0.195 0.000 2.369 185 D HA 0.229 4.871 4.640 0.004 0.000 0.211 185 D C -0.197 176.136 176.300 0.055 0.000 1.077 185 D CA 0.281 54.369 54.000 0.146 0.000 0.842 185 D CB 0.107 40.995 40.800 0.146 0.000 0.947 185 D HN 0.348 nan 8.370 nan 0.000 0.509 186 D N 0.499 121.000 120.400 0.168 0.000 2.217 186 D HA 0.372 5.014 4.640 0.004 0.000 0.248 186 D C -0.422 175.978 176.300 0.166 0.000 1.008 186 D CA -0.520 53.578 54.000 0.164 0.000 0.914 186 D CB 2.326 43.320 40.800 0.323 0.000 1.182 186 D HN -0.131 nan 8.370 nan 0.000 0.451 187 L N 1.808 123.065 121.223 0.058 0.000 2.385 187 L HA 0.340 4.682 4.340 0.004 0.000 0.273 187 L C -1.611 175.291 176.870 0.053 0.000 0.990 187 L CA -0.679 54.223 54.840 0.102 0.000 0.821 187 L CB 1.198 43.261 42.059 0.005 0.000 1.279 187 L HN 0.228 nan 8.230 nan 0.000 0.412 188 Y N 3.976 124.337 120.300 0.101 0.000 2.334 188 Y HA 0.580 5.132 4.550 0.003 0.000 0.336 188 Y C -0.229 175.745 175.900 0.123 0.000 0.960 188 Y CA -1.002 57.178 58.100 0.134 0.000 1.164 188 Y CB 1.769 40.354 38.460 0.208 0.000 1.155 188 Y HN 0.225 nan 8.280 nan 0.000 0.478 189 V N 3.220 123.251 119.914 0.195 0.000 2.334 189 V HA 0.808 4.930 4.120 0.004 0.000 0.281 189 V C 0.396 176.622 176.094 0.219 0.000 1.016 189 V CA -0.744 61.658 62.300 0.169 0.000 0.832 189 V CB 0.997 32.871 31.823 0.084 0.000 0.999 189 V HN 0.899 nan 8.190 nan 0.000 0.439 190 G N 2.971 111.888 108.800 0.195 0.000 2.473 190 G HA2 0.875 4.837 3.960 0.004 0.000 0.321 190 G HA3 0.875 4.837 3.960 0.004 0.000 0.321 190 G C -0.532 174.466 174.900 0.164 0.000 1.200 190 G CA -0.003 45.200 45.100 0.171 0.000 0.963 190 G HN 1.199 nan 8.290 nan 0.000 0.483 191 S N -0.986 114.798 115.700 0.140 0.000 2.683 191 S HA 0.337 4.809 4.470 0.004 0.000 0.264 191 S C -1.068 173.573 174.600 0.068 0.000 1.066 191 S CA -0.654 57.619 58.200 0.121 0.000 0.846 191 S CB 1.359 64.682 63.200 0.205 0.000 1.114 191 S HN 0.407 nan 8.310 nan 0.000 0.476 192 D N 0.314 120.745 120.400 0.052 0.000 2.469 192 D HA 0.289 4.931 4.640 0.004 0.000 0.213 192 D C 0.445 176.762 176.300 0.028 0.000 1.135 192 D CA -0.083 53.926 54.000 0.015 0.000 0.834 192 D CB 0.311 41.109 40.800 -0.003 0.000 1.009 192 D HN 0.389 nan 8.370 nan 0.000 0.507 193 L N 1.381 122.648 121.223 0.074 0.000 2.498 193 L HA -0.067 4.275 4.340 0.004 0.000 0.293 193 L C 0.688 177.594 176.870 0.060 0.000 1.271 193 L CA 0.485 55.371 54.840 0.077 0.000 0.831 193 L CB 0.141 42.276 42.059 0.127 0.000 1.091 193 L HN -0.197 nan 8.230 nan 0.000 0.535 194 E N 0.794 121.022 120.200 0.048 0.000 2.344 194 E HA -0.016 4.337 4.350 0.004 0.000 0.270 194 E C 0.837 177.473 176.600 0.061 0.000 1.021 194 E CA -0.143 56.276 56.400 0.031 0.000 0.887 194 E CB 0.662 30.375 29.700 0.021 0.000 0.997 194 E HN 0.360 nan 8.360 nan 0.000 0.429 195 I N 3.090 123.682 120.570 0.037 0.000 2.285 195 I HA -0.318 3.854 4.170 0.004 0.000 0.254 195 I C 1.711 177.889 176.117 0.101 0.000 1.093 195 I CA 2.312 63.648 61.300 0.060 0.000 1.368 195 I CB -0.280 37.733 38.000 0.022 0.000 1.054 195 I HN 0.699 nan 8.210 nan 0.000 0.435 196 G N -1.436 107.407 108.800 0.073 0.000 2.408 196 G HA2 -0.190 3.772 3.960 0.004 0.000 0.215 196 G HA3 -0.190 3.772 3.960 0.004 0.000 0.215 196 G C 1.551 176.494 174.900 0.073 0.000 1.156 196 G CA 0.358 45.498 45.100 0.066 0.000 0.793 196 G HN 0.375 nan 8.290 nan 0.000 0.535 197 Q N -0.051 119.795 119.800 0.075 0.000 2.212 197 Q HA -0.037 4.305 4.340 0.004 0.000 0.199 197 Q C 2.086 178.136 176.000 0.084 0.000 0.950 197 Q CA 1.182 57.022 55.803 0.062 0.000 0.863 197 Q CB -0.230 28.534 28.738 0.045 0.000 0.944 197 Q HN 0.742 nan 8.270 nan 0.000 0.465 198 H N 0.464 119.555 119.070 0.036 0.000 2.293 198 H HA 0.004 4.563 4.556 0.004 0.000 0.300 198 H C 1.928 177.289 175.328 0.054 0.000 1.082 198 H CA 1.859 57.936 56.048 0.050 0.000 1.308 198 H CB 0.214 30.009 29.762 0.055 0.000 1.375 198 H HN 0.010 nan 8.280 nan 0.000 0.495 199 R N -0.517 120.095 120.500 0.186 0.000 2.170 199 R HA -0.105 4.237 4.340 0.004 0.000 0.242 199 R C 1.824 178.136 176.300 0.021 0.000 1.145 199 R CA 1.767 57.935 56.100 0.114 0.000 0.984 199 R CB -0.280 30.098 30.300 0.131 0.000 0.869 199 R HN 0.513 nan 8.270 nan 0.000 0.455 200 T N -0.188 114.375 114.554 0.015 0.000 3.009 200 T HA 0.007 4.359 4.350 0.004 0.000 0.258 200 T C 1.633 176.336 174.700 0.006 0.000 1.063 200 T CA 0.502 62.608 62.100 0.010 0.000 1.139 200 T CB 0.071 68.949 68.868 0.016 0.000 0.890 200 T HN 0.017 nan 8.240 nan 0.000 0.471 201 K N 0.878 121.270 120.400 -0.013 0.000 2.362 201 K HA 0.108 4.430 4.320 0.004 0.000 0.200 201 K C 1.703 178.354 176.600 0.085 0.000 1.046 201 K CA 0.549 56.860 56.287 0.040 0.000 0.952 201 K CB -0.303 32.195 32.500 -0.003 0.000 0.753 201 K HN 0.217 nan 8.250 nan 0.000 0.466 202 I N 0.414 120.950 120.570 -0.057 0.000 2.339 202 I HA -0.126 4.046 4.170 0.004 0.000 0.245 202 I C 2.154 178.246 176.117 -0.041 0.000 1.096 202 I CA 1.022 62.273 61.300 -0.082 0.000 1.408 202 I CB -0.946 36.981 38.000 -0.121 0.000 1.092 202 I HN 0.367 nan 8.210 nan 0.000 0.423 203 E N 1.262 121.453 120.200 -0.016 0.000 2.086 203 E HA -0.262 4.090 4.350 0.004 0.000 0.200 203 E C 1.857 178.462 176.600 0.009 0.000 1.012 203 E CA 1.675 58.072 56.400 -0.006 0.000 0.812 203 E CB 0.199 29.902 29.700 0.005 0.000 0.743 203 E HN 0.432 nan 8.360 nan 0.000 0.453 204 E N 1.009 121.244 120.200 0.058 0.000 2.007 204 E HA -0.242 4.110 4.350 0.004 0.000 0.203 204 E C 2.414 179.059 176.600 0.076 0.000 1.020 204 E CA 0.901 57.378 56.400 0.129 0.000 0.845 204 E CB -0.958 28.917 29.700 0.291 0.000 0.779 204 E HN 0.356 nan 8.360 nan 0.000 0.466 205 L N 0.810 121.982 121.223 -0.085 0.000 2.085 205 L HA -0.321 4.021 4.340 0.004 0.000 0.218 205 L C 2.867 179.613 176.870 -0.207 0.000 1.080 205 L CA 1.679 56.218 54.840 -0.503 0.000 0.776 205 L CB -0.156 41.451 42.059 -0.753 0.000 0.891 205 L HN 0.167 nan 8.230 nan 0.000 0.437 206 R N -0.852 119.570 120.500 -0.130 0.000 2.088 206 R HA -0.238 4.104 4.340 0.004 0.000 0.232 206 R C 2.207 178.458 176.300 -0.082 0.000 1.136 206 R CA 2.108 58.150 56.100 -0.098 0.000 0.926 206 R CB -0.483 29.777 30.300 -0.066 0.000 0.837 206 R HN 0.427 nan 8.270 nan 0.000 0.429 207 Q N -0.647 119.126 119.800 -0.046 0.000 2.112 207 Q HA -0.235 4.108 4.340 0.004 0.000 0.206 207 Q C 1.987 177.947 176.000 -0.067 0.000 0.987 207 Q CA 2.051 57.830 55.803 -0.040 0.000 0.858 207 Q CB -0.388 28.342 28.738 -0.014 0.000 0.905 207 Q HN 0.493 nan 8.270 nan 0.000 0.420 208 H N -0.358 118.634 119.070 -0.130 0.000 2.518 208 H HA -0.047 4.511 4.556 0.004 0.000 0.289 208 H C 1.273 176.475 175.328 -0.210 0.000 1.051 208 H CA 1.162 57.092 56.048 -0.196 0.000 1.280 208 H CB 0.037 29.731 29.762 -0.113 0.000 1.380 208 H HN 0.204 nan 8.280 nan 0.000 0.566 209 L N -0.508 120.489 121.223 -0.377 0.000 2.200 209 L HA -0.007 4.336 4.340 0.004 0.000 0.200 209 L C 2.358 179.152 176.870 -0.125 0.000 1.072 209 L CA 0.701 55.360 54.840 -0.302 0.000 0.787 209 L CB -0.293 41.657 42.059 -0.181 0.000 0.957 209 L HN 0.286 nan 8.230 nan 0.000 0.459 210 L N -0.717 120.450 121.223 -0.093 0.000 2.021 210 L HA -0.244 4.099 4.340 0.004 0.000 0.215 210 L C 2.545 179.422 176.870 0.011 0.000 1.074 210 L CA 1.665 56.486 54.840 -0.030 0.000 0.760 210 L CB -0.963 41.078 42.059 -0.030 0.000 0.889 210 L HN 0.169 nan 8.230 nan 0.000 0.433 211 R N -0.986 119.492 120.500 -0.037 0.000 2.357 211 R HA -0.120 4.222 4.340 0.004 0.000 0.202 211 R C 1.613 178.076 176.300 0.272 0.000 1.047 211 R CA 0.938 57.044 56.100 0.010 0.000 1.034 211 R CB -0.124 30.091 30.300 -0.142 0.000 0.875 211 R HN 0.603 nan 8.270 nan 0.000 0.473 212 W N -1.540 119.706 121.300 -0.090 0.000 2.865 212 W HA 0.231 4.893 4.660 0.003 0.000 0.300 212 W C 0.299 176.796 176.519 -0.036 0.000 1.096 212 W CA 0.139 57.437 57.345 -0.079 0.000 1.524 212 W CB 1.328 30.692 29.460 -0.161 0.000 0.991 212 W HN 0.248 nan 8.180 nan 0.000 0.571 213 G N 2.226 111.150 108.800 0.207 0.000 2.465 213 G HA2 0.172 4.134 3.960 0.004 0.000 0.230 213 G HA3 0.172 4.134 3.960 0.004 0.000 0.230 213 G C -1.289 173.695 174.900 0.140 0.000 1.324 213 G CA -0.236 44.950 45.100 0.143 0.000 0.878 213 G HN 0.181 nan 8.290 nan 0.000 0.497 214 L N -1.431 119.840 121.223 0.080 0.000 3.167 214 L HA 0.821 5.163 4.340 0.004 0.000 0.273 214 L C -1.206 175.654 176.870 -0.016 0.000 0.969 214 L CA -0.081 54.769 54.840 0.016 0.000 1.033 214 L CB 1.022 43.081 42.059 0.000 0.000 1.544 214 L HN 0.324 nan 8.230 nan 0.000 0.393 215 T N 0.704 115.226 114.554 -0.054 0.000 2.896 215 T HA 0.899 5.251 4.350 0.004 0.000 0.297 215 T C -1.396 173.255 174.700 -0.082 0.000 1.108 215 T CA 0.007 62.076 62.100 -0.052 0.000 1.004 215 T CB 1.910 70.759 68.868 -0.031 0.000 1.159 215 T HN 0.906 nan 8.240 nan 0.000 0.499 216 T N 0.845 115.356 114.554 -0.072 0.000 3.237 216 T HA 0.618 4.970 4.350 0.004 0.000 0.319 216 T C -3.152 171.509 174.700 -0.065 0.000 1.037 216 T CA -1.216 60.834 62.100 -0.083 0.000 1.048 216 T CB 1.554 70.364 68.868 -0.096 0.000 1.081 216 T HN 0.284 nan 8.240 nan 0.000 0.455 232 Y N 2.660 122.925 120.300 -0.058 0.000 2.330 232 Y HA 0.429 4.981 4.550 0.003 0.000 0.341 232 Y C 1.320 177.195 175.900 -0.041 0.000 1.278 232 Y CA 0.604 58.681 58.100 -0.038 0.000 1.453 232 Y CB 0.760 39.209 38.460 -0.019 0.000 1.342 232 Y HN 0.485 nan 8.280 nan 0.000 0.590 233 E N 1.323 121.593 120.200 0.117 0.000 3.067 233 E HA 0.175 4.527 4.350 0.004 0.000 0.188 233 E C -0.666 175.793 176.600 -0.236 0.000 0.964 233 E CA -0.152 56.240 56.400 -0.013 0.000 1.286 233 E CB -0.911 28.788 29.700 -0.003 0.000 1.051 233 E HN 0.642 nan 8.360 nan 0.000 0.465 234 L N 0.217 121.369 121.223 -0.117 0.000 2.498 234 L HA 0.122 4.464 4.340 0.004 0.000 0.293 234 L C -0.010 176.539 176.870 -0.535 0.000 1.271 234 L CA 0.402 55.136 54.840 -0.178 0.000 0.831 234 L CB -0.168 42.033 42.059 0.237 0.000 1.091 234 L HN 0.067 nan 8.230 nan 0.000 0.535 235 H N 0.028 119.080 119.070 -0.031 0.000 2.761 235 H HA 0.239 4.797 4.556 0.003 0.000 0.263 235 H C -2.139 172.776 175.328 -0.688 0.000 1.292 235 H CA -1.679 54.222 56.048 -0.245 0.000 1.540 235 H CB 1.207 30.897 29.762 -0.121 0.000 1.569 235 H HN 0.500 nan 8.280 nan 0.000 0.510 236 P HA -0.177 nan 4.420 nan 0.000 0.219 236 P C 1.530 178.300 177.300 -0.882 0.000 1.146 236 P CA 1.199 63.236 63.100 -1.773 0.000 0.808 236 P CB 0.378 31.402 31.700 -1.127 0.000 0.779 237 D N 1.156 121.284 120.400 -0.454 0.000 2.218 237 D HA -0.183 4.459 4.640 0.004 0.000 0.204 237 D C 0.847 177.081 176.300 -0.110 0.000 0.976 237 D CA 1.197 55.069 54.000 -0.213 0.000 0.853 237 D CB -0.304 40.411 40.800 -0.141 0.000 0.939 237 D HN 0.259 nan 8.370 nan 0.000 0.481 238 K N -0.828 119.517 120.400 -0.091 0.000 2.814 238 K HA 0.206 4.529 4.320 0.004 0.000 0.213 238 K C -0.862 175.886 176.600 0.246 0.000 1.113 238 K CA -0.791 55.533 56.287 0.062 0.000 1.145 238 K CB -0.339 32.197 32.500 0.059 0.000 0.948 238 K HN -0.058 nan 8.250 nan 0.000 0.464 239 W N 1.494 122.829 121.300 0.058 0.000 2.469 239 W HA 0.503 5.166 4.660 0.004 0.000 0.320 239 W C -0.359 176.195 176.519 0.057 0.000 1.086 239 W CA -0.709 56.677 57.345 0.068 0.000 1.211 239 W CB 1.393 30.887 29.460 0.057 0.000 1.298 239 W HN 0.164 nan 8.180 nan 0.000 0.525 240 T N -0.833 113.887 114.554 0.277 0.000 2.841 240 T HA 0.572 4.924 4.350 0.004 0.000 0.296 240 T C -0.342 174.437 174.700 0.131 0.000 1.166 240 T CA -0.964 61.243 62.100 0.177 0.000 1.007 240 T CB 1.306 70.255 68.868 0.135 0.000 1.253 240 T HN 0.269 nan 8.240 nan 0.000 0.511 241 V N -0.437 119.543 119.914 0.111 0.000 2.732 241 V HA 0.526 4.649 4.120 0.004 0.000 0.297 241 V C 0.067 176.204 176.094 0.071 0.000 1.060 241 V CA -0.715 61.635 62.300 0.084 0.000 1.038 241 V CB 1.109 32.993 31.823 0.101 0.000 1.003 241 V HN 0.879 nan 8.190 nan 0.000 0.481 242 Q N 4.829 124.658 119.800 0.048 0.000 2.430 242 Q HA 0.421 4.763 4.340 0.004 0.000 0.245 242 Q C -2.416 173.646 176.000 0.104 0.000 1.021 242 Q CA -1.764 54.076 55.803 0.062 0.000 0.867 242 Q CB 1.799 30.555 28.738 0.029 0.000 1.210 242 Q HN 0.799 nan 8.270 nan 0.000 0.487 243 P HA 0.206 nan 4.420 nan 0.000 0.276 243 P C 0.065 177.455 177.300 0.150 0.000 1.261 243 P CA -0.432 62.748 63.100 0.132 0.000 0.800 243 P CB 1.195 32.951 31.700 0.094 0.000 1.066 244 I N 0.133 120.806 120.570 0.171 0.000 2.710 244 I HA 0.003 4.175 4.170 0.004 0.000 0.286 244 I C 0.459 176.634 176.117 0.097 0.000 1.181 244 I CA 0.200 61.606 61.300 0.175 0.000 1.430 244 I CB 0.403 38.520 38.000 0.195 0.000 1.367 244 I HN 0.023 nan 8.210 nan 0.000 0.577 245 V N 7.314 127.290 119.914 0.103 0.000 2.630 245 V HA 0.452 4.574 4.120 0.004 0.000 0.305 245 V C -0.010 176.126 176.094 0.070 0.000 1.046 245 V CA -0.764 61.581 62.300 0.074 0.000 0.934 245 V CB 1.740 33.609 31.823 0.076 0.000 1.003 245 V HN 0.426 nan 8.190 nan 0.000 0.451 246 L N 5.469 126.730 121.223 0.063 0.000 2.341 246 L HA 0.529 4.871 4.340 0.004 0.000 0.278 246 L C -2.088 174.848 176.870 0.111 0.000 1.005 246 L CA -1.612 53.280 54.840 0.087 0.000 0.818 246 L CB 2.417 44.516 42.059 0.066 0.000 1.259 246 L HN 0.509 nan 8.230 nan 0.000 0.418 247 P HA 0.065 nan 4.420 nan 0.000 0.269 247 P C -0.994 176.383 177.300 0.128 0.000 1.209 247 P CA -0.194 62.962 63.100 0.094 0.000 0.776 247 P CB 1.155 32.891 31.700 0.058 0.000 0.876 248 E N 2.052 122.272 120.200 0.032 0.000 2.149 248 E HA 0.172 4.524 4.350 0.004 0.000 0.255 248 E C -0.486 176.050 176.600 -0.105 0.000 0.888 248 E CA -0.668 55.766 56.400 0.056 0.000 0.742 248 E CB 0.618 30.363 29.700 0.074 0.000 1.164 248 E HN 0.258 nan 8.360 nan 0.000 0.422 249 K N 2.784 122.983 120.400 -0.335 0.000 2.098 249 K HA 0.143 4.465 4.320 0.004 0.000 0.261 249 K C 0.128 176.521 176.600 -0.345 0.000 0.987 249 K CA -0.572 55.369 56.287 -0.577 0.000 0.916 249 K CB 1.431 33.136 32.500 -1.326 0.000 1.039 249 K HN 0.404 nan 8.250 nan 0.000 0.455 250 D N 0.513 120.752 120.400 -0.267 0.000 2.110 250 D HA -0.042 4.600 4.640 0.004 0.000 0.202 250 D C -0.306 175.918 176.300 -0.127 0.000 0.975 250 D CA 1.245 55.167 54.000 -0.129 0.000 0.839 250 D CB 0.460 41.197 40.800 -0.104 0.000 0.996 250 D HN 0.347 nan 8.370 nan 0.000 0.464 251 S N -1.076 114.483 115.700 -0.234 0.000 2.538 251 S HA 0.442 4.914 4.470 0.004 0.000 0.288 251 S C -1.469 172.938 174.600 -0.323 0.000 1.108 251 S CA -0.763 57.350 58.200 -0.146 0.000 0.971 251 S CB 1.129 64.297 63.200 -0.053 0.000 1.041 251 S HN 0.148 nan 8.310 nan 0.000 0.483 252 W N 2.024 123.322 121.300 -0.002 0.000 2.438 252 W HA 0.567 5.229 4.660 0.004 0.000 0.324 252 W C 0.940 177.458 176.519 -0.001 0.000 1.119 252 W CA -0.433 56.911 57.345 -0.001 0.000 1.221 252 W CB 1.027 30.486 29.460 -0.002 0.000 1.253 252 W HN 0.678 nan 8.180 nan 0.000 0.555 253 T N -2.353 112.305 114.554 0.173 0.000 2.919 253 T HA 0.370 4.722 4.350 0.004 0.000 0.282 253 T C 0.591 175.378 174.700 0.146 0.000 1.020 253 T CA -0.776 61.395 62.100 0.118 0.000 0.994 253 T CB 1.082 69.982 68.868 0.052 0.000 1.180 253 T HN 0.166 nan 8.240 nan 0.000 0.566 254 V N 1.450 121.420 119.914 0.095 0.000 2.515 254 V HA -0.136 3.986 4.120 0.004 0.000 0.250 254 V C 2.798 178.942 176.094 0.084 0.000 1.058 254 V CA 2.096 64.445 62.300 0.081 0.000 1.064 254 V CB -1.227 30.627 31.823 0.052 0.000 0.675 254 V HN 0.960 nan 8.190 nan 0.000 0.461 255 N N 0.206 118.950 118.700 0.073 0.000 2.039 255 N HA -0.216 4.526 4.740 0.004 0.000 0.193 255 N C 1.573 177.143 175.510 0.099 0.000 1.044 255 N CA 1.751 54.841 53.050 0.065 0.000 0.847 255 N CB -0.081 38.430 38.487 0.040 0.000 1.030 255 N HN 0.412 nan 8.380 nan 0.000 0.422 256 D N 1.113 121.587 120.400 0.125 0.000 2.126 256 D HA -0.189 4.453 4.640 0.004 0.000 0.190 256 D C 2.029 178.513 176.300 0.306 0.000 1.001 256 D CA 1.212 55.334 54.000 0.203 0.000 0.841 256 D CB -0.467 40.465 40.800 0.221 0.000 0.949 256 D HN 0.451 nan 8.370 nan 0.000 0.446 257 I N 0.492 121.237 120.570 0.292 0.000 2.493 257 I HA -0.225 3.947 4.170 0.004 0.000 0.254 257 I C 2.483 178.658 176.117 0.096 0.000 1.160 257 I CA 0.848 62.249 61.300 0.168 0.000 1.445 257 I CB -0.187 37.868 38.000 0.093 0.000 1.086 257 I HN -0.016 nan 8.210 nan 0.000 0.433 258 Q N 0.622 120.481 119.800 0.098 0.000 2.083 258 Q HA -0.147 4.195 4.340 0.004 0.000 0.198 258 Q C 2.199 178.257 176.000 0.097 0.000 0.969 258 Q CA 1.136 56.985 55.803 0.077 0.000 0.838 258 Q CB 0.085 28.862 28.738 0.066 0.000 0.900 258 Q HN 0.423 nan 8.270 nan 0.000 0.436 259 K N 0.277 120.746 120.400 0.114 0.000 2.057 259 K HA -0.156 4.166 4.320 0.004 0.000 0.206 259 K C 2.051 178.739 176.600 0.146 0.000 1.050 259 K CA 0.790 57.155 56.287 0.130 0.000 0.935 259 K CB -0.127 32.443 32.500 0.116 0.000 0.715 259 K HN 0.079 nan 8.250 nan 0.000 0.439 260 L N 0.999 122.309 121.223 0.145 0.000 2.017 260 L HA -0.185 4.157 4.340 0.004 0.000 0.208 260 L C 2.074 178.975 176.870 0.052 0.000 1.073 260 L CA 1.459 56.366 54.840 0.111 0.000 0.745 260 L CB -0.332 41.788 42.059 0.101 0.000 0.894 260 L HN -0.094 nan 8.230 nan 0.000 0.432 261 V N -0.213 119.724 119.914 0.039 0.000 2.407 261 V HA -0.230 3.892 4.120 0.004 0.000 0.248 261 V C 2.518 178.637 176.094 0.041 0.000 1.055 261 V CA 1.749 64.058 62.300 0.016 0.000 1.049 261 V CB -1.498 30.332 31.823 0.012 0.000 0.662 261 V HN 0.647 nan 8.190 nan 0.000 0.455 262 G N -0.465 108.396 108.800 0.102 0.000 2.404 262 G HA2 -0.279 3.683 3.960 0.004 0.000 0.215 262 G HA3 -0.279 3.683 3.960 0.004 0.000 0.215 262 G C 1.618 176.597 174.900 0.131 0.000 1.174 262 G CA 0.996 46.206 45.100 0.183 0.000 0.780 262 G HN 0.488 nan 8.290 nan 0.000 0.537 263 K N -0.459 120.015 120.400 0.123 0.000 2.009 263 K HA -0.060 4.262 4.320 0.004 0.000 0.210 263 K C 2.455 178.980 176.600 -0.125 0.000 1.049 263 K CA 1.069 57.290 56.287 -0.109 0.000 0.929 263 K CB -0.339 32.197 32.500 0.061 0.000 0.714 263 K HN 0.163 nan 8.250 nan 0.000 0.440 264 L N 2.187 123.381 121.223 -0.049 0.000 2.021 264 L HA -0.251 4.091 4.340 0.004 0.000 0.215 264 L C 2.005 178.803 176.870 -0.120 0.000 1.074 264 L CA 2.373 57.167 54.840 -0.077 0.000 0.760 264 L CB -1.133 40.888 42.059 -0.064 0.000 0.889 264 L HN 0.519 nan 8.230 nan 0.000 0.433 265 N N -2.359 116.281 118.700 -0.101 0.000 2.459 265 N HA -0.241 4.502 4.740 0.004 0.000 0.181 265 N C 1.819 177.222 175.510 -0.178 0.000 1.046 265 N CA 0.817 53.799 53.050 -0.113 0.000 0.904 265 N CB -0.495 37.963 38.487 -0.049 0.000 0.964 265 N HN 0.484 nan 8.380 nan 0.000 0.444 266 W N 1.034 122.015 121.300 -0.531 0.000 2.441 266 W HA 0.252 4.915 4.660 0.005 0.000 0.302 266 W C 2.227 178.433 176.519 -0.523 0.000 1.191 266 W CA 1.418 58.313 57.345 -0.749 0.000 1.327 266 W CB -0.635 27.794 29.460 -1.719 0.000 1.128 266 W HN 0.103 nan 8.180 nan 0.000 0.522 267 A N 0.749 123.252 122.820 -0.528 0.000 1.978 267 A HA -0.253 4.070 4.320 0.004 0.000 0.220 267 A C 2.101 179.413 177.584 -0.453 0.000 1.170 267 A CA 2.643 54.289 52.037 -0.652 0.000 0.636 267 A CB -1.603 17.239 19.000 -0.263 0.000 0.810 267 A HN 0.494 nan 8.150 nan 0.000 0.448 268 S N -0.665 114.836 115.700 -0.331 0.000 2.547 268 S HA -0.171 4.301 4.470 0.004 0.000 0.235 268 S C 1.670 176.060 174.600 -0.350 0.000 0.980 268 S CA 1.173 59.223 58.200 -0.251 0.000 0.941 268 S CB -0.449 62.641 63.200 -0.183 0.000 0.763 268 S HN 0.699 nan 8.310 nan 0.000 0.532 269 Q N 0.386 119.859 119.800 -0.544 0.000 2.119 269 Q HA 0.090 4.432 4.340 0.004 0.000 0.201 269 Q C 1.970 177.516 176.000 -0.757 0.000 0.972 269 Q CA 1.627 57.005 55.803 -0.708 0.000 0.847 269 Q CB -0.232 27.888 28.738 -1.030 0.000 0.903 269 Q HN 0.661 nan 8.270 nan 0.000 0.433 270 I N -1.231 118.904 120.570 -0.724 0.000 2.429 270 I HA -0.105 4.067 4.170 0.004 0.000 0.247 270 I C 0.016 175.797 176.117 -0.561 0.000 1.099 270 I CA 0.474 61.384 61.300 -0.651 0.000 1.422 270 I CB 0.315 37.896 38.000 -0.697 0.000 1.112 270 I HN 0.049 nan 8.210 nan 0.000 0.430 271 Y N 1.060 121.158 120.300 -0.337 0.000 2.587 271 Y HA 0.319 4.871 4.550 0.003 0.000 0.328 271 Y C -1.904 173.858 175.900 -0.229 0.000 0.980 271 Y CA -2.697 55.253 58.100 -0.250 0.000 1.272 271 Y CB 0.072 38.396 38.460 -0.226 0.000 1.094 271 Y HN -0.073 nan 8.280 nan 0.000 0.503 272 P HA -0.104 nan 4.420 nan 0.000 0.225 272 P C 1.492 178.752 177.300 -0.066 0.000 1.148 272 P CA 1.279 64.323 63.100 -0.094 0.000 0.779 272 P CB 0.397 32.039 31.700 -0.096 0.000 0.780 273 G N -1.021 107.754 108.800 -0.042 0.000 2.848 273 G HA2 -0.002 3.960 3.960 0.004 0.000 0.208 273 G HA3 -0.002 3.960 3.960 0.004 0.000 0.208 273 G C 0.456 175.316 174.900 -0.067 0.000 1.152 273 G CA -0.181 44.890 45.100 -0.049 0.000 0.789 273 G HN 0.254 nan 8.290 nan 0.000 0.531 274 I N 1.305 121.827 120.570 -0.078 0.000 2.396 274 I HA 0.172 4.344 4.170 0.004 0.000 0.289 274 I C 0.143 176.205 176.117 -0.091 0.000 1.056 274 I CA 0.096 61.335 61.300 -0.100 0.000 1.365 274 I CB 0.948 38.873 38.000 -0.123 0.000 1.407 274 I HN -0.075 nan 8.210 nan 0.000 0.509 275 K N 4.980 125.329 120.400 -0.087 0.000 2.203 275 K HA 0.470 4.792 4.320 0.004 0.000 0.251 275 K C -0.035 176.516 176.600 -0.082 0.000 0.944 275 K CA -0.549 55.693 56.287 -0.077 0.000 0.829 275 K CB 2.929 35.388 32.500 -0.068 0.000 1.125 275 K HN 0.325 nan 8.250 nan 0.000 0.430 276 V N 3.042 122.912 119.914 -0.073 0.000 3.392 276 V HA 0.037 4.159 4.120 0.004 0.000 0.294 276 V C 1.413 177.468 176.094 -0.064 0.000 1.561 276 V CA 0.207 62.463 62.300 -0.073 0.000 1.056 276 V CB -0.057 31.727 31.823 -0.065 0.000 0.882 276 V HN 0.716 nan 8.190 nan 0.000 0.440 277 R N 0.186 120.652 120.500 -0.057 0.000 2.112 277 R HA -0.226 4.116 4.340 0.004 0.000 0.242 277 R C 2.116 178.385 176.300 -0.051 0.000 1.137 277 R CA 2.383 58.455 56.100 -0.048 0.000 0.944 277 R CB -0.242 30.031 30.300 -0.044 0.000 0.857 277 R HN 0.511 nan 8.270 nan 0.000 0.435 278 Q N 0.479 120.242 119.800 -0.062 0.000 2.119 278 Q HA -0.097 4.245 4.340 0.004 0.000 0.201 278 Q C 2.372 178.326 176.000 -0.078 0.000 0.972 278 Q CA 1.135 56.899 55.803 -0.066 0.000 0.847 278 Q CB -0.250 28.444 28.738 -0.074 0.000 0.903 278 Q HN 0.410 nan 8.270 nan 0.000 0.433 279 L N -0.124 121.042 121.223 -0.094 0.000 1.994 279 L HA -0.219 4.123 4.340 0.004 0.000 0.208 279 L C 2.724 179.551 176.870 -0.072 0.000 1.071 279 L CA 1.067 55.841 54.840 -0.110 0.000 0.745 279 L CB -0.622 41.363 42.059 -0.124 0.000 0.892 279 L HN 0.252 nan 8.230 nan 0.000 0.431 280 C N 0.127 119.395 119.300 -0.054 0.000 2.411 280 C HA -0.173 4.289 4.460 0.004 0.000 0.279 280 C C 2.755 177.729 174.990 -0.028 0.000 1.288 280 C CA 0.975 59.974 59.018 -0.033 0.000 1.764 280 C CB -0.769 26.954 27.740 -0.028 0.000 1.974 280 C HN 0.409 nan 8.230 nan 0.000 0.498 281 K N 0.032 120.411 120.400 -0.034 0.000 2.288 281 K HA 0.021 4.343 4.320 0.004 0.000 0.201 281 K C 1.611 178.196 176.600 -0.025 0.000 1.048 281 K CA 0.813 57.084 56.287 -0.027 0.000 0.956 281 K CB -0.156 32.326 32.500 -0.029 0.000 0.746 281 K HN 0.502 nan 8.250 nan 0.000 0.461 282 L N 0.488 121.691 121.223 -0.033 0.000 2.478 282 L HA -0.044 4.298 4.340 0.004 0.000 0.223 282 L C 1.253 178.115 176.870 -0.012 0.000 1.140 282 L CA 0.306 55.129 54.840 -0.027 0.000 0.842 282 L CB 0.165 42.197 42.059 -0.045 0.000 0.953 282 L HN 0.101 nan 8.230 nan 0.000 0.452 283 L N -0.281 120.935 121.223 -0.012 0.000 3.066 283 L HA 0.247 4.589 4.340 0.004 0.000 0.265 283 L C 0.180 177.051 176.870 0.003 0.000 1.232 283 L CA 0.094 54.934 54.840 0.001 0.000 1.031 283 L CB -0.121 41.940 42.059 0.002 0.000 1.379 283 L HN -0.061 nan 8.230 nan 0.000 0.563 284 R N 0.723 121.223 120.500 -0.001 0.000 2.229 284 R HA 0.787 5.129 4.340 0.004 0.000 0.328 284 R C 0.014 176.316 176.300 0.003 0.000 1.009 284 R CA -0.117 55.983 56.100 0.001 0.000 0.864 284 R CB 0.709 31.008 30.300 -0.003 0.000 1.085 284 R HN 0.227 nan 8.270 nan 0.000 0.453 285 G N 0.890 109.693 108.800 0.006 0.000 2.535 285 G HA2 -0.166 3.797 3.960 0.004 0.000 0.662 285 G HA3 -0.166 3.797 3.960 0.004 0.000 0.662 285 G C -0.610 174.295 174.900 0.009 0.000 1.417 285 G CA -1.054 44.050 45.100 0.007 0.000 0.866 285 G HN 0.332 nan 8.290 nan 0.000 0.647 286 T N 2.554 117.114 114.554 0.009 0.000 4.647 286 T HA 0.255 4.607 4.350 0.004 0.000 0.224 286 T C 0.883 175.589 174.700 0.011 0.000 0.928 286 T CA 0.374 62.480 62.100 0.010 0.000 0.969 286 T CB -0.327 68.546 68.868 0.008 0.000 1.425 286 T HN 0.533 nan 8.240 nan 0.000 1.045 287 K N 1.359 121.766 120.400 0.013 0.000 2.126 287 K HA 0.613 4.935 4.320 0.004 0.000 0.257 287 K C 0.458 177.067 176.600 0.016 0.000 1.007 287 K CA -0.736 55.560 56.287 0.014 0.000 0.928 287 K CB 0.793 33.303 32.500 0.018 0.000 1.013 287 K HN 0.391 nan 8.250 nan 0.000 0.473 288 A N 2.113 124.942 122.820 0.015 0.000 2.450 288 A HA 0.056 4.378 4.320 0.004 0.000 0.255 288 A C 1.036 178.632 177.584 0.019 0.000 1.096 288 A CA -0.331 51.715 52.037 0.015 0.000 0.778 288 A CB 0.054 19.061 19.000 0.012 0.000 1.031 288 A HN 0.717 nan 8.150 nan 0.000 0.494 289 L N 2.581 123.815 121.223 0.018 0.000 2.151 289 L HA -0.217 4.125 4.340 0.004 0.000 0.215 289 L C 2.638 179.522 176.870 0.024 0.000 1.084 289 L CA 2.810 57.663 54.840 0.022 0.000 0.764 289 L CB -0.588 41.481 42.059 0.017 0.000 0.891 289 L HN 0.914 nan 8.230 nan 0.000 0.435 290 T N -4.602 109.962 114.554 0.018 0.000 3.086 290 T HA 0.071 4.423 4.350 0.004 0.000 0.250 290 T C 0.724 175.436 174.700 0.019 0.000 1.074 290 T CA -0.390 61.719 62.100 0.015 0.000 0.988 290 T CB -0.281 68.590 68.868 0.006 0.000 0.988 290 T HN 0.297 nan 8.240 nan 0.000 0.530 291 E N 1.809 122.023 120.200 0.025 0.000 2.366 291 E HA 0.247 4.599 4.350 0.004 0.000 0.266 291 E C -0.756 175.869 176.600 0.041 0.000 1.015 291 E CA -0.386 56.031 56.400 0.027 0.000 0.906 291 E CB 0.678 30.393 29.700 0.026 0.000 0.979 291 E HN 0.113 nan 8.360 nan 0.000 0.443 292 V N 6.666 126.604 119.914 0.040 0.000 2.427 292 V HA 0.063 4.185 4.120 0.004 0.000 0.268 292 V C 0.275 176.413 176.094 0.073 0.000 1.046 292 V CA -0.342 61.994 62.300 0.059 0.000 0.970 292 V CB 0.633 32.481 31.823 0.041 0.000 1.001 292 V HN 0.593 nan 8.190 nan 0.000 0.476 293 I N 7.837 128.472 120.570 0.108 0.000 2.301 293 I HA 0.357 4.529 4.170 0.004 0.000 0.292 293 I C -2.205 173.974 176.117 0.104 0.000 1.046 293 I CA -2.773 58.581 61.300 0.090 0.000 1.282 293 I CB 0.967 39.013 38.000 0.077 0.000 1.409 293 I HN 0.413 nan 8.210 nan 0.000 0.484 294 P HA 0.273 nan 4.420 nan 0.000 0.281 294 P C -0.012 177.313 177.300 0.042 0.000 1.252 294 P CA -0.489 62.655 63.100 0.073 0.000 0.778 294 P CB 0.769 32.499 31.700 0.049 0.000 0.895 295 L N 2.247 123.494 121.223 0.039 0.000 2.490 295 L HA 0.065 4.407 4.340 0.004 0.000 0.274 295 L C 1.233 178.085 176.870 -0.030 0.000 1.201 295 L CA 0.539 55.361 54.840 -0.030 0.000 0.869 295 L CB 0.404 42.423 42.059 -0.067 0.000 1.123 295 L HN 0.412 nan 8.230 nan 0.000 0.484 296 T N 1.019 115.542 114.554 -0.051 0.000 2.882 296 T HA 0.034 4.386 4.350 0.004 0.000 0.287 296 T C 0.944 175.616 174.700 -0.047 0.000 1.014 296 T CA -0.476 61.599 62.100 -0.041 0.000 1.049 296 T CB 1.436 70.280 68.868 -0.041 0.000 1.001 296 T HN 0.722 nan 8.240 nan 0.000 0.525 297 E N 1.515 121.694 120.200 -0.034 0.000 2.058 297 E HA -0.146 4.206 4.350 0.004 0.000 0.194 297 E C 1.862 178.436 176.600 -0.043 0.000 0.997 297 E CA 2.102 58.483 56.400 -0.032 0.000 0.801 297 E CB -0.057 29.629 29.700 -0.023 0.000 0.746 297 E HN 0.836 nan 8.360 nan 0.000 0.450 298 E N -0.442 119.731 120.200 -0.045 0.000 2.152 298 E HA -0.078 4.274 4.350 0.004 0.000 0.192 298 E C 1.951 178.510 176.600 -0.068 0.000 0.983 298 E CA 0.916 57.286 56.400 -0.050 0.000 0.818 298 E CB -0.126 29.547 29.700 -0.044 0.000 0.758 298 E HN 0.354 nan 8.360 nan 0.000 0.467 299 A N 1.293 124.063 122.820 -0.083 0.000 1.930 299 A HA -0.142 4.180 4.320 0.004 0.000 0.215 299 A C 2.085 179.585 177.584 -0.140 0.000 1.176 299 A CA 0.837 52.803 52.037 -0.119 0.000 0.632 299 A CB -0.151 18.766 19.000 -0.138 0.000 0.819 299 A HN 0.012 nan 8.150 nan 0.000 0.445 300 E N 0.093 120.223 120.200 -0.117 0.000 2.058 300 E HA -0.178 4.174 4.350 0.004 0.000 0.194 300 E C 2.004 178.553 176.600 -0.086 0.000 0.997 300 E CA 1.090 57.426 56.400 -0.106 0.000 0.801 300 E CB -0.413 29.250 29.700 -0.062 0.000 0.746 300 E HN 0.513 nan 8.360 nan 0.000 0.450 301 L N 1.192 122.374 121.223 -0.069 0.000 2.017 301 L HA -0.160 4.182 4.340 0.004 0.000 0.208 301 L C 2.142 178.971 176.870 -0.069 0.000 1.073 301 L CA 2.013 56.819 54.840 -0.058 0.000 0.745 301 L CB -0.803 41.228 42.059 -0.047 0.000 0.894 301 L HN 0.182 nan 8.230 nan 0.000 0.432 302 E N -0.175 119.976 120.200 -0.081 0.000 2.160 302 E HA -0.248 4.104 4.350 0.004 0.000 0.195 302 E C 2.442 178.980 176.600 -0.105 0.000 0.991 302 E CA 1.133 57.479 56.400 -0.089 0.000 0.810 302 E CB -0.014 29.629 29.700 -0.094 0.000 0.742 302 E HN 0.590 nan 8.360 nan 0.000 0.466 303 L N 0.025 121.174 121.223 -0.123 0.000 2.023 303 L HA -0.116 4.226 4.340 0.004 0.000 0.205 303 L C 2.531 179.345 176.870 -0.093 0.000 1.073 303 L CA 1.172 55.931 54.840 -0.134 0.000 0.745 303 L CB -0.415 41.533 42.059 -0.184 0.000 0.900 303 L HN 0.205 nan 8.230 nan 0.000 0.435 304 A N -0.300 122.475 122.820 -0.075 0.000 1.917 304 A HA -0.285 4.037 4.320 0.004 0.000 0.219 304 A C 2.048 179.596 177.584 -0.060 0.000 1.182 304 A CA 2.079 54.085 52.037 -0.052 0.000 0.633 304 A CB -0.580 18.396 19.000 -0.040 0.000 0.819 304 A HN 0.557 nan 8.150 nan 0.000 0.448 305 E N -0.459 119.700 120.200 -0.068 0.000 2.106 305 E HA -0.156 4.196 4.350 0.004 0.000 0.192 305 E C 1.764 178.307 176.600 -0.096 0.000 0.984 305 E CA 0.966 57.323 56.400 -0.072 0.000 0.806 305 E CB -0.210 29.449 29.700 -0.068 0.000 0.750 305 E HN 0.579 nan 8.360 nan 0.000 0.458 306 N N 1.012 119.648 118.700 -0.107 0.000 2.120 306 N HA -0.124 4.618 4.740 0.004 0.000 0.188 306 N C 1.760 177.178 175.510 -0.153 0.000 1.024 306 N CA 0.900 53.868 53.050 -0.137 0.000 0.852 306 N CB -0.243 38.167 38.487 -0.129 0.000 1.003 306 N HN 0.140 nan 8.380 nan 0.000 0.424 307 R N 0.853 121.287 120.500 -0.109 0.000 2.080 307 R HA -0.133 4.209 4.340 0.004 0.000 0.236 307 R C 2.025 178.255 176.300 -0.117 0.000 1.137 307 R CA 1.262 57.305 56.100 -0.096 0.000 0.943 307 R CB -0.330 29.941 30.300 -0.049 0.000 0.846 307 R HN 0.152 nan 8.270 nan 0.000 0.431 308 E N 0.964 121.107 120.200 -0.095 0.000 2.086 308 E HA -0.207 4.145 4.350 0.004 0.000 0.200 308 E C 1.796 178.316 176.600 -0.133 0.000 1.012 308 E CA 1.520 57.867 56.400 -0.088 0.000 0.812 308 E CB -0.244 29.417 29.700 -0.065 0.000 0.743 308 E HN 0.311 nan 8.360 nan 0.000 0.453 309 I N -0.111 120.347 120.570 -0.187 0.000 2.286 309 I HA -0.257 3.915 4.170 0.004 0.000 0.248 309 I C 1.802 177.619 176.117 -0.501 0.000 1.115 309 I CA 0.846 61.978 61.300 -0.280 0.000 1.392 309 I CB -0.222 37.599 38.000 -0.299 0.000 1.065 309 I HN 0.115 nan 8.210 nan 0.000 0.418 310 L N 0.414 121.343 121.223 -0.490 0.000 2.610 310 L HA -0.033 4.309 4.340 0.004 0.000 0.232 310 L C 2.068 178.806 176.870 -0.219 0.000 1.149 310 L CA 0.394 54.921 54.840 -0.522 0.000 0.872 310 L CB -0.485 41.359 42.059 -0.358 0.000 0.992 310 L HN 0.149 nan 8.230 nan 0.000 0.447 311 K N 0.408 120.723 120.400 -0.141 0.000 2.365 311 K HA 0.048 4.370 4.320 0.004 0.000 0.199 311 K C 0.161 176.767 176.600 0.010 0.000 1.045 311 K CA 0.712 56.972 56.287 -0.044 0.000 0.962 311 K CB 0.271 32.754 32.500 -0.029 0.000 0.759 311 K HN 0.424 nan 8.250 nan 0.000 0.469 312 E N -0.204 120.012 120.200 0.027 0.000 2.393 312 E HA 0.281 4.633 4.350 0.004 0.000 0.273 312 E C -2.760 173.945 176.600 0.175 0.000 0.918 312 E CA -2.304 54.152 56.400 0.094 0.000 0.773 312 E CB 2.195 31.953 29.700 0.096 0.000 1.275 312 E HN -0.188 nan 8.360 nan 0.000 0.451 313 P HA -0.019 nan 4.420 nan 0.000 0.269 313 P C -0.594 176.744 177.300 0.062 0.000 1.209 313 P CA -0.244 62.935 63.100 0.133 0.000 0.776 313 P CB 0.494 32.253 31.700 0.099 0.000 0.876 314 V N 4.078 123.905 119.914 -0.146 0.000 2.901 314 V HA -0.070 4.052 4.120 0.004 0.000 0.307 314 V C 0.446 176.466 176.094 -0.123 0.000 1.084 314 V CA 0.343 62.432 62.300 -0.351 0.000 1.184 314 V CB -0.317 31.092 31.823 -0.689 0.000 0.941 314 V HN 0.503 nan 8.190 nan 0.000 0.493 315 H N 3.841 122.838 119.070 -0.121 0.000 2.757 315 H HA 0.358 4.917 4.556 0.004 0.000 0.370 315 H C 1.285 176.515 175.328 -0.163 0.000 1.172 315 H CA 0.045 56.030 56.048 -0.105 0.000 1.426 315 H CB 0.465 30.198 29.762 -0.048 0.000 1.438 315 H HN 1.128 nan 8.280 nan 0.000 0.612 316 G N 1.138 109.897 108.800 -0.068 0.000 2.395 316 G HA2 -0.236 3.726 3.960 0.004 0.000 0.300 316 G HA3 -0.236 3.726 3.960 0.004 0.000 0.300 316 G C -0.018 174.611 174.900 -0.453 0.000 0.998 316 G CA 0.697 45.637 45.100 -0.268 0.000 1.046 316 G HN 0.558 nan 8.290 nan 0.000 0.513 317 V N -0.567 119.012 119.914 -0.559 0.000 2.398 317 V HA 0.867 4.989 4.120 0.004 0.000 0.286 317 V C -0.579 175.223 176.094 -0.486 0.000 1.026 317 V CA -1.512 60.580 62.300 -0.347 0.000 0.868 317 V CB 1.042 32.780 31.823 -0.141 0.000 0.982 317 V HN 0.325 nan 8.190 nan 0.000 0.443 318 Y N 4.912 125.251 120.300 0.066 0.000 2.446 318 Y HA 0.492 5.044 4.550 0.004 0.000 0.345 318 Y C -0.357 175.600 175.900 0.095 0.000 0.984 318 Y CA -1.041 57.114 58.100 0.092 0.000 1.058 318 Y CB 1.695 40.191 38.460 0.060 0.000 1.220 318 Y HN 0.789 nan 8.280 nan 0.000 0.455 319 Y N 3.169 123.602 120.300 0.222 0.000 2.465 319 Y HA 0.246 4.798 4.550 0.003 0.000 0.331 319 Y C -0.439 175.496 175.900 0.059 0.000 1.102 319 Y CA -0.540 57.600 58.100 0.066 0.000 1.358 319 Y CB 0.364 38.903 38.460 0.132 0.000 1.213 319 Y HN 0.585 nan 8.280 nan 0.000 0.525 320 D N 8.295 128.235 120.400 -0.766 0.000 2.425 320 D HA 0.345 4.987 4.640 0.004 0.000 0.240 320 D C -2.392 173.301 176.300 -1.012 0.000 1.080 320 D CA -2.715 50.909 54.000 -0.628 0.000 0.836 320 D CB 2.171 42.798 40.800 -0.288 0.000 1.125 320 D HN 0.300 nan 8.370 nan 0.000 0.525 321 P HA -0.084 nan 4.420 nan 0.000 0.226 321 P C 1.219 178.386 177.300 -0.222 0.000 1.153 321 P CA 0.778 63.597 63.100 -0.468 0.000 0.777 321 P CB 0.216 31.845 31.700 -0.120 0.000 0.794 322 S N -2.177 113.398 115.700 -0.208 0.000 2.481 322 S HA -0.011 4.461 4.470 0.004 0.000 0.231 322 S C 1.043 175.577 174.600 -0.111 0.000 0.996 322 S CA 0.659 58.792 58.200 -0.112 0.000 0.942 322 S CB -0.533 62.615 63.200 -0.087 0.000 0.768 322 S HN -0.067 nan 8.310 nan 0.000 0.520 323 K N 1.811 122.112 120.400 -0.165 0.000 2.211 323 K HA 0.416 4.738 4.320 0.004 0.000 0.237 323 K C -0.820 175.706 176.600 -0.122 0.000 1.002 323 K CA -0.613 55.595 56.287 -0.131 0.000 0.885 323 K CB 0.605 33.026 32.500 -0.133 0.000 1.136 323 K HN 0.317 nan 8.250 nan 0.000 0.448 324 D N 1.379 121.711 120.400 -0.114 0.000 2.255 324 D HA 0.110 4.752 4.640 0.004 0.000 0.249 324 D C -0.135 176.046 176.300 -0.197 0.000 1.078 324 D CA -0.563 53.359 54.000 -0.131 0.000 0.896 324 D CB 1.214 41.940 40.800 -0.123 0.000 1.194 324 D HN -0.059 nan 8.370 nan 0.000 0.429 325 L N 2.755 123.838 121.223 -0.234 0.000 2.313 325 L HA 0.319 4.662 4.340 0.004 0.000 0.282 325 L C -0.026 176.587 176.870 -0.428 0.000 1.092 325 L CA -0.105 54.517 54.840 -0.363 0.000 0.831 325 L CB 0.415 42.242 42.059 -0.385 0.000 1.159 325 L HN 0.276 nan 8.230 nan 0.000 0.442 326 I N 3.567 123.786 120.570 -0.585 0.000 2.441 326 I HA 0.612 4.784 4.170 0.004 0.000 0.295 326 I C -0.075 175.600 176.117 -0.738 0.000 0.994 326 I CA -0.567 60.322 61.300 -0.684 0.000 1.144 326 I CB 1.880 39.330 38.000 -0.917 0.000 1.314 326 I HN 0.670 nan 8.210 nan 0.000 0.445 327 A N 5.813 128.242 122.820 -0.651 0.000 2.319 327 A HA 0.634 4.957 4.320 0.004 0.000 0.310 327 A C -0.742 176.674 177.584 -0.280 0.000 1.152 327 A CA -0.534 51.160 52.037 -0.572 0.000 0.783 327 A CB 0.876 19.215 19.000 -1.102 0.000 1.184 327 A HN 0.721 nan 8.150 nan 0.000 0.474 328 E N 2.126 122.307 120.200 -0.033 0.000 2.187 328 E HA 0.556 4.908 4.350 0.004 0.000 0.268 328 E C -1.056 175.633 176.600 0.148 0.000 0.896 328 E CA -0.358 56.097 56.400 0.092 0.000 0.766 328 E CB 2.006 31.814 29.700 0.181 0.000 1.142 328 E HN 0.647 nan 8.360 nan 0.000 0.408 329 I N 2.074 122.747 120.570 0.171 0.000 2.603 329 I HA 0.299 4.471 4.170 0.004 0.000 0.300 329 I C -0.585 175.692 176.117 0.267 0.000 1.017 329 I CA -0.939 60.511 61.300 0.250 0.000 1.098 329 I CB 1.799 39.937 38.000 0.230 0.000 1.279 329 I HN 0.328 nan 8.210 nan 0.000 0.437 330 Q N 3.561 123.557 119.800 0.327 0.000 2.323 330 Q HA 0.355 4.697 4.340 0.004 0.000 0.271 330 Q C -0.915 175.230 176.000 0.242 0.000 1.048 330 Q CA -0.796 55.158 55.803 0.251 0.000 0.792 330 Q CB 2.613 31.445 28.738 0.156 0.000 1.280 330 Q HN 0.329 nan 8.270 nan 0.000 0.441 331 K N 2.114 122.532 120.400 0.029 0.000 2.338 331 K HA 0.074 4.396 4.320 0.004 0.000 0.290 331 K C 0.149 176.541 176.600 -0.346 0.000 1.069 331 K CA 0.050 56.030 56.287 -0.512 0.000 0.941 331 K CB 0.617 32.816 32.500 -0.500 0.000 1.023 331 K HN 0.566 nan 8.250 nan 0.000 0.477 332 Q N 2.231 121.787 119.800 -0.407 0.000 2.339 332 Q HA 0.147 4.489 4.340 0.004 0.000 0.205 332 Q C 0.570 176.425 176.000 -0.242 0.000 0.925 332 Q CA 0.768 56.437 55.803 -0.223 0.000 0.898 332 Q CB 0.791 29.461 28.738 -0.114 0.000 1.013 332 Q HN 0.965 nan 8.270 nan 0.000 0.504 333 G N 0.994 109.578 108.800 -0.360 0.000 2.587 333 G HA2 -0.088 3.874 3.960 0.004 0.000 0.686 333 G HA3 -0.088 3.874 3.960 0.004 0.000 0.686 333 G C -0.863 173.924 174.900 -0.189 0.000 1.236 333 G CA -0.446 44.503 45.100 -0.252 0.000 0.820 333 G HN 0.070 nan 8.290 nan 0.000 0.645 334 Q N -1.835 117.884 119.800 -0.135 0.000 2.475 334 Q HA -0.133 4.209 4.340 0.004 0.000 0.280 334 Q C 1.640 177.605 176.000 -0.059 0.000 1.234 334 Q CA 2.724 58.478 55.803 -0.082 0.000 0.873 334 Q CB -2.090 26.608 28.738 -0.066 0.000 1.256 334 Q HN 3.001 nan 8.270 nan 0.000 0.475 335 G N -0.711 108.053 108.800 -0.060 0.000 2.160 335 G HA2 -0.297 3.665 3.960 0.004 0.000 0.244 335 G HA3 -0.297 3.665 3.960 0.004 0.000 0.244 335 G C -0.135 174.801 174.900 0.059 0.000 1.022 335 G CA 0.532 45.663 45.100 0.051 0.000 0.741 335 G HN 0.358 nan 8.290 nan 0.000 0.508 336 Q N -1.540 118.174 119.800 -0.143 0.000 2.375 336 Q HA 0.692 5.034 4.340 0.004 0.000 0.271 336 Q C -0.889 174.927 176.000 -0.307 0.000 1.074 336 Q CA -0.613 55.148 55.803 -0.071 0.000 0.808 336 Q CB 1.936 30.636 28.738 -0.063 0.000 1.327 336 Q HN 0.341 nan 8.270 nan 0.000 0.441 337 W N 0.117 121.493 121.300 0.127 0.000 3.118 337 W HA 0.476 5.138 4.660 0.003 0.000 0.328 337 W C -0.613 176.010 176.519 0.174 0.000 1.239 337 W CA -0.535 56.913 57.345 0.171 0.000 1.176 337 W CB 1.598 31.215 29.460 0.262 0.000 1.433 337 W HN 0.513 nan 8.180 nan 0.000 0.562 338 T N -0.537 114.249 114.554 0.387 0.000 2.893 338 T HA 0.788 5.140 4.350 0.004 0.000 0.293 338 T C -1.310 173.518 174.700 0.212 0.000 1.027 338 T CA -0.751 61.468 62.100 0.199 0.000 0.988 338 T CB 1.754 70.674 68.868 0.087 0.000 1.043 338 T HN 0.538 nan 8.240 nan 0.000 0.461 339 Y N -0.015 120.316 120.300 0.051 0.000 2.609 339 Y HA 0.860 5.412 4.550 0.003 0.000 0.342 339 Y C -1.372 174.491 175.900 -0.061 0.000 1.058 339 Y CA -1.442 56.658 58.100 0.001 0.000 1.055 339 Y CB 1.613 40.098 38.460 0.042 0.000 1.292 339 Y HN 0.658 nan 8.280 nan 0.000 0.476 340 Q N 1.974 121.887 119.800 0.188 0.000 2.284 340 Q HA 0.610 4.952 4.340 0.004 0.000 0.269 340 Q C -1.643 174.490 176.000 0.223 0.000 1.026 340 Q CA -0.514 55.378 55.803 0.149 0.000 0.831 340 Q CB 3.152 31.924 28.738 0.057 0.000 1.322 340 Q HN 0.748 nan 8.270 nan 0.000 0.419 341 I N 3.595 124.274 120.570 0.181 0.000 2.339 341 I HA 0.604 4.776 4.170 0.004 0.000 0.290 341 I C -0.915 175.213 176.117 0.018 0.000 0.994 341 I CA -0.945 60.339 61.300 -0.027 0.000 1.191 341 I CB 0.439 38.415 38.000 -0.040 0.000 1.343 341 I HN 0.670 nan 8.210 nan 0.000 0.458 342 Y N 3.080 123.292 120.300 -0.147 0.000 2.705 342 Y HA 0.486 5.038 4.550 0.003 0.000 0.332 342 Y C -0.269 175.541 175.900 -0.150 0.000 1.221 342 Y CA -0.935 57.091 58.100 -0.124 0.000 1.059 342 Y CB 1.102 39.520 38.460 -0.070 0.000 1.298 342 Y HN 0.414 nan 8.280 nan 0.000 0.459 343 Q N -0.424 119.413 119.800 0.060 0.000 2.342 343 Q HA 0.302 4.644 4.340 0.004 0.000 0.261 343 Q C -0.690 175.374 176.000 0.106 0.000 0.841 343 Q CA 0.059 55.838 55.803 -0.038 0.000 0.969 343 Q CB 1.622 30.314 28.738 -0.076 0.000 1.136 343 Q HN 0.632 nan 8.270 nan 0.000 0.528 344 E N 1.381 121.703 120.200 0.203 0.000 2.256 344 E HA 0.369 4.721 4.350 0.004 0.000 0.267 344 E C -2.702 173.920 176.600 0.036 0.000 0.892 344 E CA -2.185 54.280 56.400 0.108 0.000 0.775 344 E CB 2.217 31.943 29.700 0.043 0.000 1.207 344 E HN -0.129 nan 8.360 nan 0.000 0.420 345 P HA 0.066 nan 4.420 nan 0.000 0.271 345 P C -0.424 176.483 177.300 -0.655 0.000 1.216 345 P CA 0.257 62.941 63.100 -0.693 0.000 0.771 345 P CB 0.161 31.403 31.700 -0.765 0.000 0.864 346 F N 0.159 119.931 119.950 -0.297 0.000 2.497 346 F HA -0.236 4.293 4.527 0.003 0.000 0.674 346 F C 0.739 176.436 175.800 -0.173 0.000 0.491 346 F CA 1.073 58.942 58.000 -0.218 0.000 0.976 346 F CB -1.929 36.939 39.000 -0.219 0.000 1.792 346 F HN 0.259 nan 8.300 nan 0.000 0.264 347 K N 2.530 122.959 120.400 0.049 0.000 2.081 347 K HA 0.195 4.517 4.320 0.004 0.000 0.230 347 K C -0.316 176.326 176.600 0.071 0.000 1.199 347 K CA 0.123 56.428 56.287 0.029 0.000 1.130 347 K CB -0.500 32.018 32.500 0.030 0.000 1.386 347 K HN 0.147 nan 8.250 nan 0.000 0.280 348 N N 2.074 120.815 118.700 0.069 0.000 2.444 348 N HA 0.070 4.812 4.740 0.004 0.000 0.271 348 N C 0.495 176.071 175.510 0.110 0.000 1.069 348 N CA -0.280 52.847 53.050 0.128 0.000 0.965 348 N CB 1.099 39.667 38.487 0.134 0.000 1.092 348 N HN 0.138 nan 8.380 nan 0.000 0.476 349 L N 1.436 122.735 121.223 0.126 0.000 2.270 349 L HA 0.150 4.492 4.340 0.004 0.000 0.210 349 L C 0.714 177.729 176.870 0.242 0.000 1.104 349 L CA 1.172 56.111 54.840 0.165 0.000 0.804 349 L CB -0.493 41.629 42.059 0.105 0.000 0.937 349 L HN 0.548 nan 8.230 nan 0.000 0.450 350 K N -1.346 119.186 120.400 0.222 0.000 2.597 350 K HA 0.560 4.882 4.320 0.004 0.000 0.282 350 K C -1.035 175.655 176.600 0.150 0.000 0.975 350 K CA -0.172 56.246 56.287 0.219 0.000 0.867 350 K CB 1.546 34.240 32.500 0.323 0.000 1.465 350 K HN -0.057 nan 8.250 nan 0.000 0.417 351 T N -1.069 113.516 114.554 0.051 0.000 2.843 351 T HA 0.913 5.265 4.350 0.004 0.000 0.302 351 T C -0.279 174.212 174.700 -0.349 0.000 1.232 351 T CA -0.318 61.698 62.100 -0.140 0.000 1.009 351 T CB 1.715 70.558 68.868 -0.041 0.000 1.254 351 T HN 0.946 nan 8.240 nan 0.000 0.504 352 G N 0.202 108.516 108.800 -0.811 0.000 2.554 352 G HA2 0.637 4.600 3.960 0.004 0.000 0.306 352 G HA3 0.637 4.600 3.960 0.004 0.000 0.306 352 G C -2.148 172.413 174.900 -0.565 0.000 1.320 352 G CA -0.972 43.713 45.100 -0.691 0.000 0.800 352 G HN 0.806 nan 8.290 nan 0.000 0.481 353 K N -1.004 119.317 120.400 -0.130 0.000 2.502 353 K HA 0.601 4.923 4.320 0.004 0.000 0.257 353 K C -2.219 174.569 176.600 0.314 0.000 0.938 353 K CA -0.841 55.508 56.287 0.102 0.000 0.819 353 K CB 2.750 35.298 32.500 0.080 0.000 1.333 353 K HN 0.533 nan 8.250 nan 0.000 0.434 354 Y N 1.116 121.571 120.300 0.259 0.000 2.386 354 Y HA 0.668 5.220 4.550 0.003 0.000 0.334 354 Y C -1.722 174.350 175.900 0.286 0.000 1.002 354 Y CA -0.586 57.668 58.100 0.257 0.000 1.068 354 Y CB 1.903 40.508 38.460 0.241 0.000 1.203 354 Y HN 0.641 nan 8.280 nan 0.000 0.443 355 A N 5.630 128.119 122.820 -0.552 0.000 2.475 355 A HA 0.916 5.239 4.320 0.004 0.000 0.301 355 A C -1.416 175.830 177.584 -0.563 0.000 1.059 355 A CA -0.786 51.020 52.037 -0.384 0.000 0.710 355 A CB 1.878 20.802 19.000 -0.128 0.000 1.288 355 A HN 0.695 nan 8.150 nan 0.000 0.408 360 A N 0.211 123.038 122.820 0.012 0.000 2.488 360 A HA 0.663 4.985 4.320 0.004 0.000 0.249 360 A C 0.437 178.062 177.584 0.068 0.000 1.083 360 A CA 1.262 53.317 52.037 0.030 0.000 0.768 360 A CB 0.153 19.144 19.000 -0.015 0.000 1.017 360 A HN 1.306 nan 8.150 nan 0.000 0.496 361 H N 0.378 119.453 119.070 0.008 0.000 3.845 361 H HA -0.060 4.499 4.556 0.004 0.000 0.115 361 H C 2.254 177.579 175.328 -0.005 0.000 1.246 361 H CA 0.560 56.608 56.048 -0.001 0.000 1.107 361 H CB -0.099 29.660 29.762 -0.005 0.000 0.926 361 H HN 0.768 nan 8.280 nan 0.000 0.195 362 T N 0.842 115.472 114.554 0.126 0.000 2.522 362 T HA -0.302 4.050 4.350 0.004 0.000 0.253 362 T C 0.599 175.301 174.700 0.004 0.000 1.218 362 T CA 2.053 64.152 62.100 -0.001 0.000 1.155 362 T CB -0.843 67.990 68.868 -0.057 0.000 0.855 362 T HN 0.789 nan 8.240 nan 0.000 0.435 363 N N -1.056 117.651 118.700 0.011 0.000 6.234 363 N HA 0.071 4.813 4.740 0.004 0.000 0.139 363 N C -0.761 174.776 175.510 0.044 0.000 0.983 363 N CA 0.270 53.322 53.050 0.003 0.000 1.045 363 N CB -0.114 38.333 38.487 -0.067 0.000 1.500 363 N HN -0.064 nan 8.380 nan 0.000 0.844 364 D N 0.744 121.222 120.400 0.130 0.000 2.154 364 D HA -0.156 4.487 4.640 0.004 0.000 0.190 364 D C 1.666 178.097 176.300 0.219 0.000 1.003 364 D CA 2.193 56.370 54.000 0.293 0.000 0.849 364 D CB -0.174 40.799 40.800 0.288 0.000 0.942 364 D HN 0.414 nan 8.370 nan 0.000 0.446 365 V N 0.466 120.455 119.914 0.126 0.000 2.407 365 V HA -0.244 3.878 4.120 0.004 0.000 0.248 365 V C 2.348 178.462 176.094 0.032 0.000 1.055 365 V CA 1.802 64.204 62.300 0.171 0.000 1.049 365 V CB -0.459 31.476 31.823 0.187 0.000 0.662 365 V HN 0.214 nan 8.190 nan 0.000 0.455 366 K N -0.045 120.180 120.400 -0.292 0.000 2.025 366 K HA -0.214 4.108 4.320 0.004 0.000 0.207 366 K C 2.254 178.708 176.600 -0.244 0.000 1.049 366 K CA 1.619 57.498 56.287 -0.680 0.000 0.933 366 K CB -0.158 31.704 32.500 -1.063 0.000 0.714 366 K HN 0.502 nan 8.250 nan 0.000 0.438 367 Q N 0.567 120.314 119.800 -0.089 0.000 2.084 367 Q HA -0.145 4.197 4.340 0.004 0.000 0.202 367 Q C 2.218 178.053 176.000 -0.276 0.000 0.978 367 Q CA 1.470 57.285 55.803 0.021 0.000 0.844 367 Q CB -0.107 28.796 28.738 0.275 0.000 0.898 367 Q HN 0.355 nan 8.270 nan 0.000 0.426 368 L N 0.733 121.734 121.223 -0.371 0.000 2.046 368 L HA -0.180 4.162 4.340 0.004 0.000 0.208 368 L C 2.559 179.369 176.870 -0.100 0.000 1.077 368 L CA 1.965 56.519 54.840 -0.477 0.000 0.747 368 L CB -0.757 41.154 42.059 -0.246 0.000 0.896 368 L HN 0.497 nan 8.230 nan 0.000 0.432 369 T N -3.697 110.950 114.554 0.154 0.000 2.746 369 T HA -0.219 4.133 4.350 0.004 0.000 0.267 369 T C 1.564 176.305 174.700 0.069 0.000 1.039 369 T CA 1.255 63.565 62.100 0.350 0.000 1.142 369 T CB -0.379 68.752 68.868 0.439 0.000 0.866 369 T HN 0.377 nan 8.240 nan 0.000 0.444 370 E N 1.533 121.675 120.200 -0.096 0.000 2.110 370 E HA 0.024 4.376 4.350 0.004 0.000 0.193 370 E C 2.606 178.925 176.600 -0.468 0.000 0.988 370 E CA 0.944 57.213 56.400 -0.218 0.000 0.804 370 E CB -0.354 29.256 29.700 -0.150 0.000 0.745 370 E HN 0.695 nan 8.360 nan 0.000 0.458 371 A N 0.818 123.223 122.820 -0.691 0.000 1.898 371 A HA -0.137 4.185 4.320 0.004 0.000 0.216 371 A C 2.488 179.839 177.584 -0.389 0.000 1.181 371 A CA 1.093 52.644 52.037 -0.810 0.000 0.620 371 A CB -0.624 17.932 19.000 -0.740 0.000 0.819 371 A HN 0.116 nan 8.150 nan 0.000 0.442 372 V N -0.080 119.683 119.914 -0.250 0.000 2.332 372 V HA -0.336 3.786 4.120 0.004 0.000 0.248 372 V C 2.638 178.709 176.094 -0.039 0.000 1.055 372 V CA 2.336 64.510 62.300 -0.209 0.000 1.038 372 V CB -0.939 30.737 31.823 -0.244 0.000 0.651 372 V HN 0.640 nan 8.190 nan 0.000 0.450 373 Q N -0.608 119.146 119.800 -0.076 0.000 2.119 373 Q HA -0.213 4.130 4.340 0.004 0.000 0.201 373 Q C 2.336 178.402 176.000 0.110 0.000 0.972 373 Q CA 1.339 57.154 55.803 0.020 0.000 0.847 373 Q CB -0.073 28.522 28.738 -0.239 0.000 0.903 373 Q HN 0.443 nan 8.270 nan 0.000 0.433 374 K N 0.482 120.858 120.400 -0.041 0.000 2.062 374 K HA -0.019 4.303 4.320 0.004 0.000 0.205 374 K C 1.714 178.212 176.600 -0.171 0.000 1.051 374 K CA 0.949 57.191 56.287 -0.075 0.000 0.941 374 K CB -0.114 32.301 32.500 -0.142 0.000 0.719 374 K HN 0.177 nan 8.250 nan 0.000 0.440 375 I N 0.558 121.004 120.570 -0.207 0.000 2.493 375 I HA -0.220 3.952 4.170 0.004 0.000 0.254 375 I C 1.568 177.613 176.117 -0.120 0.000 1.160 375 I CA 1.110 62.243 61.300 -0.278 0.000 1.445 375 I CB -0.288 37.494 38.000 -0.363 0.000 1.086 375 I HN 0.122 nan 8.210 nan 0.000 0.433 376 T N -0.371 114.188 114.554 0.008 0.000 2.770 376 T HA -0.129 4.223 4.350 0.004 0.000 0.263 376 T C 1.958 176.476 174.700 -0.302 0.000 1.039 376 T CA 1.792 63.800 62.100 -0.153 0.000 1.142 376 T CB -0.320 68.368 68.868 -0.299 0.000 0.868 376 T HN 0.285 nan 8.240 nan 0.000 0.435 377 T N 2.249 116.711 114.554 -0.153 0.000 2.699 377 T HA -0.126 4.226 4.350 0.004 0.000 0.268 377 T C 1.935 176.595 174.700 -0.067 0.000 1.036 377 T CA 1.304 63.365 62.100 -0.066 0.000 1.147 377 T CB -0.283 68.569 68.868 -0.026 0.000 0.862 377 T HN 0.535 nan 8.240 nan 0.000 0.446 378 E N 0.654 120.761 120.200 -0.155 0.000 2.106 378 E HA -0.051 4.301 4.350 0.004 0.000 0.192 378 E C 2.569 179.063 176.600 -0.176 0.000 0.984 378 E CA 1.036 57.310 56.400 -0.210 0.000 0.806 378 E CB -0.077 29.314 29.700 -0.514 0.000 0.750 378 E HN 0.345 nan 8.360 nan 0.000 0.458 379 S N 0.870 116.497 115.700 -0.121 0.000 2.383 379 S HA -0.103 4.369 4.470 0.004 0.000 0.227 379 S C 2.003 176.523 174.600 -0.133 0.000 1.026 379 S CA 0.692 58.931 58.200 0.065 0.000 0.981 379 S CB -0.092 63.156 63.200 0.080 0.000 0.818 379 S HN 0.189 nan 8.310 nan 0.000 0.472 380 I N 0.939 121.324 120.570 -0.308 0.000 2.110 380 I HA -0.132 4.040 4.170 0.004 0.000 0.236 380 I C 2.192 178.116 176.117 -0.322 0.000 1.068 380 I CA 0.909 61.935 61.300 -0.455 0.000 1.333 380 I CB -0.553 37.047 38.000 -0.666 0.000 1.054 380 I HN 0.108 nan 8.210 nan 0.000 0.402 381 V N 1.248 121.027 119.914 -0.225 0.000 2.439 381 V HA -0.306 3.816 4.120 0.004 0.000 0.253 381 V C 2.131 178.131 176.094 -0.156 0.000 1.074 381 V CA 1.996 64.217 62.300 -0.132 0.000 1.076 381 V CB -0.466 31.418 31.823 0.102 0.000 0.664 381 V HN 0.353 nan 8.190 nan 0.000 0.461 382 I N -2.418 117.945 120.570 -0.344 0.000 2.556 382 I HA -0.059 4.114 4.170 0.004 0.000 0.251 382 I C 2.033 177.641 176.117 -0.850 0.000 1.105 382 I CA 1.096 61.988 61.300 -0.681 0.000 1.436 382 I CB -0.162 37.052 38.000 -1.310 0.000 1.139 382 I HN 0.337 nan 8.210 nan 0.000 0.438 383 W N 0.318 121.334 121.300 -0.473 0.000 2.940 383 W HA 0.375 5.037 4.660 0.003 0.000 0.297 383 W C 1.373 177.246 176.519 -1.077 0.000 1.149 383 W CA 0.646 57.509 57.345 -0.804 0.000 1.564 383 W CB -0.246 28.714 29.460 -0.833 0.000 1.010 383 W HN 0.302 nan 8.180 nan 0.000 0.578 384 G N 2.126 110.459 108.800 -0.779 0.000 2.176 384 G HA2 -0.310 3.652 3.960 0.004 0.000 0.252 384 G HA3 -0.310 3.652 3.960 0.004 0.000 0.252 384 G C -0.003 174.791 174.900 -0.177 0.000 1.024 384 G CA 0.828 45.650 45.100 -0.462 0.000 0.755 384 G HN 0.255 nan 8.290 nan 0.000 0.507 385 K N -0.207 120.059 120.400 -0.225 0.000 2.482 385 K HA 0.712 5.034 4.320 0.004 0.000 0.257 385 K C 0.327 176.778 176.600 -0.250 0.000 0.969 385 K CA -0.170 56.044 56.287 -0.122 0.000 0.842 385 K CB 1.474 33.969 32.500 -0.008 0.000 1.359 385 K HN 0.264 nan 8.250 nan 0.000 0.441 386 T N 0.061 114.501 114.554 -0.189 0.000 2.902 386 T HA 0.614 4.966 4.350 0.004 0.000 0.283 386 T C -2.512 172.099 174.700 -0.147 0.000 1.009 386 T CA -1.754 60.214 62.100 -0.221 0.000 1.051 386 T CB 1.490 70.254 68.868 -0.175 0.000 0.999 386 T HN 0.306 nan 8.240 nan 0.000 0.474 387 P HA 0.435 nan 4.420 nan 0.000 0.285 387 P C -1.297 175.878 177.300 -0.209 0.000 1.280 387 P CA -0.989 61.931 63.100 -0.299 0.000 0.862 387 P CB 0.927 32.308 31.700 -0.533 0.000 1.153 388 K N 1.370 121.622 120.400 -0.248 0.000 2.267 388 K HA 0.361 4.683 4.320 0.004 0.000 0.282 388 K C -1.040 175.460 176.600 -0.167 0.000 1.078 388 K CA -0.213 56.007 56.287 -0.110 0.000 0.903 388 K CB -0.516 31.903 32.500 -0.135 0.000 1.111 388 K HN 0.085 nan 8.250 nan 0.000 0.475 389 F N 2.488 122.362 119.950 -0.126 0.000 2.380 389 F HA 0.341 4.870 4.527 0.004 0.000 0.325 389 F C 0.663 176.352 175.800 -0.185 0.000 1.136 389 F CA -0.438 57.473 58.000 -0.149 0.000 1.171 389 F CB 0.926 39.837 39.000 -0.149 0.000 1.230 389 F HN 0.289 nan 8.300 nan 0.000 0.554 390 K N 3.861 124.275 120.400 0.023 0.000 2.464 390 K HA 0.409 4.731 4.320 0.004 0.000 0.252 390 K C -1.162 175.393 176.600 -0.074 0.000 1.000 390 K CA -0.279 55.976 56.287 -0.054 0.000 0.951 390 K CB 1.333 33.830 32.500 -0.005 0.000 1.183 390 K HN 0.517 nan 8.250 nan 0.000 0.445 391 L N 4.570 125.643 121.223 -0.250 0.000 2.292 391 L HA 0.309 4.651 4.340 0.004 0.000 0.284 391 L C -1.812 175.019 176.870 -0.066 0.000 1.065 391 L CA -1.977 52.700 54.840 -0.271 0.000 0.806 391 L CB 1.027 42.665 42.059 -0.703 0.000 1.175 391 L HN 0.246 nan 8.230 nan 0.000 0.431 392 P HA 0.311 nan 4.420 nan 0.000 0.225 392 P C -0.637 176.755 177.300 0.153 0.000 1.830 392 P CA 0.203 63.376 63.100 0.122 0.000 1.051 392 P CB 0.535 32.342 31.700 0.178 0.000 1.929 393 I N -0.326 120.340 120.570 0.161 0.000 2.897 393 I HA 0.209 4.381 4.170 0.004 0.000 0.299 393 I C -1.355 174.845 176.117 0.138 0.000 1.527 393 I CA -0.926 60.478 61.300 0.173 0.000 0.979 393 I CB 2.587 40.713 38.000 0.209 0.000 1.360 393 I HN -0.109 nan 8.210 nan 0.000 0.495 394 Q N 4.340 124.175 119.800 0.058 0.000 2.288 394 Q HA 0.194 4.536 4.340 0.004 0.000 0.254 394 Q C 0.721 176.549 176.000 -0.288 0.000 0.932 394 Q CA -0.102 55.665 55.803 -0.061 0.000 0.902 394 Q CB 1.731 30.472 28.738 0.005 0.000 1.203 394 Q HN 0.479 nan 8.270 nan 0.000 0.415 395 K N 2.398 122.404 120.400 -0.657 0.000 2.034 395 K HA -0.304 4.018 4.320 0.004 0.000 0.214 395 K C 0.992 177.305 176.600 -0.477 0.000 1.051 395 K CA 2.207 57.851 56.287 -1.071 0.000 0.931 395 K CB 0.196 32.156 32.500 -0.899 0.000 0.715 395 K HN 0.580 nan 8.250 nan 0.000 0.446 396 E N -0.308 119.785 120.200 -0.179 0.000 2.171 396 E HA -0.159 4.193 4.350 0.004 0.000 0.197 396 E C 1.859 178.478 176.600 0.031 0.000 0.997 396 E CA 1.983 58.399 56.400 0.026 0.000 0.810 396 E CB -0.166 29.641 29.700 0.178 0.000 0.738 396 E HN 0.401 nan 8.360 nan 0.000 0.467 397 T N -0.140 114.457 114.554 0.072 0.000 2.851 397 T HA -0.110 4.242 4.350 0.004 0.000 0.262 397 T C 1.250 176.110 174.700 0.267 0.000 1.043 397 T CA 0.742 62.990 62.100 0.246 0.000 1.140 397 T CB -0.290 68.748 68.868 0.283 0.000 0.872 397 T HN 0.388 nan 8.240 nan 0.000 0.446 398 W N 2.410 123.671 121.300 -0.064 0.000 2.380 398 W HA -0.127 4.534 4.660 0.003 0.000 0.317 398 W C 1.850 178.311 176.519 -0.096 0.000 1.196 398 W CA 1.118 58.418 57.345 -0.075 0.000 1.307 398 W CB -0.175 29.163 29.460 -0.204 0.000 1.157 398 W HN 0.155 nan 8.180 nan 0.000 0.483 399 E N 0.010 120.045 120.200 -0.274 0.000 2.187 399 E HA -0.208 4.144 4.350 0.004 0.000 0.199 399 E C 1.961 178.217 176.600 -0.572 0.000 1.004 399 E CA 2.239 58.261 56.400 -0.631 0.000 0.813 399 E CB -0.906 27.784 29.700 -1.684 0.000 0.736 399 E HN 0.285 nan 8.360 nan 0.000 0.468 400 T N -0.911 113.402 114.554 -0.400 0.000 2.896 400 T HA -0.100 4.252 4.350 0.004 0.000 0.263 400 T C 1.308 175.535 174.700 -0.788 0.000 1.050 400 T CA 1.184 62.971 62.100 -0.521 0.000 1.140 400 T CB -0.189 68.278 68.868 -0.669 0.000 0.877 400 T HN 0.335 nan 8.240 nan 0.000 0.457 401 W N 0.306 121.486 121.300 -0.201 0.000 2.915 401 W HA 0.269 4.931 4.660 0.003 0.000 0.276 401 W C 2.052 178.302 176.519 -0.448 0.000 1.215 401 W CA -1.135 56.053 57.345 -0.262 0.000 1.514 401 W CB -0.345 29.077 29.460 -0.064 0.000 1.017 401 W HN 0.269 nan 8.180 nan 0.000 0.598 402 W N 2.055 122.974 121.300 -0.636 0.000 2.305 402 W HA -0.267 4.395 4.660 0.003 0.000 0.308 402 W C 1.425 177.684 176.519 -0.432 0.000 1.226 402 W CA 2.493 59.328 57.345 -0.850 0.000 1.253 402 W CB -2.020 26.382 29.460 -1.763 0.000 1.146 402 W HN -0.065 nan 8.180 nan 0.000 0.507 403 T N -0.634 113.098 114.554 -1.370 0.000 2.929 403 T HA -0.197 4.155 4.350 0.004 0.000 0.271 403 T C 1.456 175.866 174.700 -0.483 0.000 1.085 403 T CA 1.523 62.981 62.100 -1.070 0.000 1.125 403 T CB -0.484 67.734 68.868 -1.084 0.000 0.874 403 T HN 0.010 nan 8.240 nan 0.000 0.494 404 E N 0.937 120.833 120.200 -0.507 0.000 2.209 404 E HA -0.079 4.273 4.350 0.004 0.000 0.196 404 E C 1.077 177.273 176.600 -0.674 0.000 0.993 404 E CA 1.184 57.240 56.400 -0.572 0.000 0.819 404 E CB -0.177 29.047 29.700 -0.794 0.000 0.745 404 E HN 0.811 nan 8.360 nan 0.000 0.477 405 Y N -2.705 117.610 120.300 0.026 0.000 2.430 405 Y HA 0.150 4.701 4.550 0.003 0.000 0.254 405 Y C 0.876 176.836 175.900 0.100 0.000 1.088 405 Y CA -1.102 57.026 58.100 0.047 0.000 1.267 405 Y CB -0.219 38.271 38.460 0.050 0.000 1.204 405 Y HN -0.005 nan 8.280 nan 0.000 0.515 406 W N 3.830 125.119 121.300 -0.017 0.000 2.295 406 W HA 0.011 4.672 4.660 0.003 0.000 0.335 406 W C 0.284 176.787 176.519 -0.026 0.000 1.351 406 W CA 1.110 58.470 57.345 0.024 0.000 1.273 406 W CB 0.835 30.321 29.460 0.042 0.000 1.214 406 W HN 0.324 nan 8.180 nan 0.000 0.563 407 Q N 3.267 122.919 119.800 -0.246 0.000 2.288 407 Q HA 0.156 4.498 4.340 0.004 0.000 0.256 407 Q C 0.778 176.612 176.000 -0.277 0.000 0.835 407 Q CA -0.184 55.508 55.803 -0.184 0.000 0.958 407 Q CB 0.914 29.547 28.738 -0.174 0.000 1.125 407 Q HN 0.452 nan 8.270 nan 0.000 0.513 408 A N 1.156 123.565 122.820 -0.684 0.000 2.409 408 A HA 0.149 4.471 4.320 0.004 0.000 0.246 408 A C 1.127 178.472 177.584 -0.397 0.000 1.099 408 A CA 0.730 52.294 52.037 -0.787 0.000 0.789 408 A CB 0.167 18.136 19.000 -1.717 0.000 1.053 408 A HN 0.294 nan 8.150 nan 0.000 0.503 409 T N -2.580 111.663 114.554 -0.518 0.000 3.054 409 T HA 0.237 4.589 4.350 0.004 0.000 0.255 409 T C 0.259 174.977 174.700 0.030 0.000 1.035 409 T CA -0.119 61.905 62.100 -0.126 0.000 0.941 409 T CB -0.270 68.585 68.868 -0.022 0.000 1.026 409 T HN 0.709 nan 8.240 nan 0.000 0.533 410 W N 0.623 122.165 121.300 0.403 0.000 2.736 410 W HA 0.776 5.438 4.660 0.003 0.000 0.355 410 W C -1.316 175.475 176.519 0.452 0.000 1.102 410 W CA -1.907 55.662 57.345 0.373 0.000 1.164 410 W CB 0.776 30.446 29.460 0.349 0.000 1.422 410 W HN -0.121 nan 8.180 nan 0.000 0.572 411 I N 3.111 124.067 120.570 0.643 0.000 2.468 411 I HA 0.212 4.384 4.170 0.004 0.000 0.284 411 I C -2.072 174.159 176.117 0.189 0.000 1.038 411 I CA -2.173 59.334 61.300 0.344 0.000 1.083 411 I CB 2.024 39.986 38.000 -0.064 0.000 1.223 411 I HN -0.054 nan 8.210 nan 0.000 0.443 412 P HA 0.245 nan 4.420 nan 0.000 0.276 412 P C -0.765 176.405 177.300 -0.217 0.000 1.261 412 P CA -0.379 62.785 63.100 0.107 0.000 0.800 412 P CB 0.924 32.807 31.700 0.306 0.000 1.066 413 E N -0.145 119.965 120.200 -0.150 0.000 2.313 413 E HA 0.365 4.717 4.350 0.004 0.000 0.272 413 E C -0.776 175.749 176.600 -0.124 0.000 1.038 413 E CA -0.242 55.967 56.400 -0.317 0.000 0.863 413 E CB 0.510 30.105 29.700 -0.175 0.000 1.060 413 E HN 0.419 nan 8.360 nan 0.000 0.402 414 W N 0.677 121.849 121.300 -0.213 0.000 3.029 414 W HA 0.623 5.286 4.660 0.005 0.000 0.339 414 W C -0.911 175.308 176.519 -0.500 0.000 1.198 414 W CA -1.069 56.044 57.345 -0.386 0.000 1.148 414 W CB 0.623 29.687 29.460 -0.661 0.000 1.451 414 W HN 0.385 nan 8.180 nan 0.000 0.564 415 E N 0.603 120.625 120.200 -0.298 0.000 2.393 415 E HA 0.618 4.971 4.350 0.004 0.000 0.273 415 E C -1.930 174.267 176.600 -0.673 0.000 0.918 415 E CA -0.977 55.222 56.400 -0.335 0.000 0.773 415 E CB 2.083 31.716 29.700 -0.112 0.000 1.275 415 E HN 0.357 nan 8.360 nan 0.000 0.451 416 F N 2.097 122.031 119.950 -0.027 0.000 2.444 416 F HA 0.415 4.945 4.527 0.004 0.000 0.342 416 F C 0.319 176.110 175.800 -0.015 0.000 1.121 416 F CA -0.639 57.318 58.000 -0.071 0.000 0.997 416 F CB 1.557 40.506 39.000 -0.086 0.000 1.130 416 F HN 0.242 nan 8.300 nan 0.000 0.454 417 V N -0.276 119.706 119.914 0.113 0.000 3.145 417 V HA 0.660 4.782 4.120 0.004 0.000 0.311 417 V C -1.074 175.076 176.094 0.093 0.000 1.238 417 V CA -0.923 61.432 62.300 0.091 0.000 1.066 417 V CB 2.209 34.067 31.823 0.059 0.000 1.144 417 V HN 0.642 nan 8.190 nan 0.000 0.465 418 N N 0.880 119.625 118.700 0.075 0.000 2.443 418 N HA 0.482 5.224 4.740 0.004 0.000 0.269 418 N C -0.821 174.721 175.510 0.055 0.000 0.985 418 N CA -0.214 52.874 53.050 0.063 0.000 0.921 418 N CB 1.762 40.281 38.487 0.053 0.000 1.195 418 N HN 0.889 nan 8.380 nan 0.000 0.492 419 T N 3.382 117.967 114.554 0.052 0.000 2.761 419 T HA 0.312 4.664 4.350 0.004 0.000 0.296 419 T C -2.124 172.579 174.700 0.006 0.000 0.934 419 T CA -0.776 61.350 62.100 0.043 0.000 1.091 419 T CB 0.757 69.658 68.868 0.055 0.000 0.896 419 T HN 0.197 nan 8.240 nan 0.000 0.515 420 P HA 0.181 nan 4.420 nan 0.000 0.276 420 P C -1.541 175.685 177.300 -0.122 0.000 1.230 420 P CA -1.487 61.576 63.100 -0.062 0.000 0.776 420 P CB 0.511 32.174 31.700 -0.062 0.000 0.888 421 P HA -0.134 nan 4.420 nan 0.000 0.221 421 P C 1.009 178.121 177.300 -0.313 0.000 1.145 421 P CA 1.379 64.369 63.100 -0.183 0.000 0.795 421 P CB 0.301 31.909 31.700 -0.154 0.000 0.775 422 L N -1.045 119.892 121.223 -0.477 0.000 2.130 422 L HA -0.024 4.318 4.340 0.004 0.000 0.200 422 L C 2.774 179.000 176.870 -1.073 0.000 1.075 422 L CA 0.664 54.929 54.840 -0.959 0.000 0.768 422 L CB -1.087 40.246 42.059 -1.209 0.000 0.933 422 L HN -0.235 nan 8.230 nan 0.000 0.451 423 V N 0.530 120.071 119.914 -0.620 0.000 2.453 423 V HA -0.340 3.783 4.120 0.004 0.000 0.252 423 V C 2.619 178.674 176.094 -0.066 0.000 1.068 423 V CA 1.764 63.950 62.300 -0.191 0.000 1.070 423 V CB -0.494 31.349 31.823 0.034 0.000 0.664 423 V HN 0.401 nan 8.190 nan 0.000 0.461 424 K N 0.193 120.522 120.400 -0.119 0.000 1.984 424 K HA -0.175 4.147 4.320 0.004 0.000 0.209 424 K C 1.977 178.557 176.600 -0.032 0.000 1.046 424 K CA 1.934 58.209 56.287 -0.021 0.000 0.934 424 K CB -0.209 32.251 32.500 -0.066 0.000 0.717 424 K HN 0.538 nan 8.250 nan 0.000 0.438 425 L N -1.795 119.326 121.223 -0.170 0.000 2.552 425 L HA 0.046 4.388 4.340 0.004 0.000 0.227 425 L C 1.548 178.373 176.870 -0.075 0.000 1.146 425 L CA 0.720 55.486 54.840 -0.123 0.000 0.858 425 L CB -0.836 41.126 42.059 -0.162 0.000 0.969 425 L HN 0.155 nan 8.230 nan 0.000 0.451 426 W N -0.655 120.383 121.300 -0.436 0.000 2.825 426 W HA 0.052 4.715 4.660 0.005 0.000 0.243 426 W C 1.297 177.315 176.519 -0.835 0.000 1.293 426 W CA 0.291 57.135 57.345 -0.835 0.000 1.403 426 W CB -0.558 27.936 29.460 -1.610 0.000 1.134 426 W HN 0.265 nan 8.180 nan 0.000 0.666 427 Y N -1.043 119.243 120.300 -0.024 0.000 2.442 427 Y HA 0.169 4.721 4.550 0.003 0.000 0.250 427 Y C 1.174 177.111 175.900 0.061 0.000 1.113 427 Y CA 0.507 58.641 58.100 0.056 0.000 1.273 427 Y CB 0.340 38.846 38.460 0.077 0.000 1.138 427 Y HN -0.173 nan 8.280 nan 0.000 0.522 428 Q N 0.000 119.882 119.800 0.137 0.000 2.315 428 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 428 Q CA 0.000 55.859 55.803 0.094 0.000 1.022 428 Q CB 0.000 28.795 28.738 0.095 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481