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 1p8k_1_Z DATA FIRST_RESID 1 DATA SEQUENCE GSDLTYAYLV GLFEGDGYFS ITKKGKYLTY ELGIELSIKD VQLIYKIKKI DATA SEQUENCE LGIGIVSFRK RNEIEXVALR IRDKNHLKSF ILPIFEKYPX FSNKQYDYLR DATA SEQUENCE FRNALLSGII SLEDLPDYTR SDEPLNSIES IINTSYFSAW LVGFIEAEGC DATA SEQUENCE FSVYKLNKDD DYLIASFDIA QRDGDILISA IRKYLSFTTK VYLDKTNCSK DATA SEQUENCE LKVTSVRSVE NIIKFLQNAP VKLLGNKKLQ YLLWLKQLRK ISRYSEKIKI DATA SEQUENCE PSNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.295 3.960 0.558 0.000 0.244 1 G C 0.000 174.944 174.900 0.073 0.000 0.946 1 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 2 S N -1.568 114.179 115.700 0.078 0.000 2.758 2 S HA 0.474 5.279 4.470 0.558 0.000 0.292 2 S C 0.797 175.544 174.600 0.244 0.000 1.131 2 S CA 0.259 58.533 58.200 0.124 0.000 0.997 2 S CB 1.478 64.713 63.200 0.057 0.000 1.111 2 S HN 0.413 nan 8.310 nan 0.000 0.552 3 D N 0.645 121.161 120.400 0.194 0.000 2.117 3 D HA -0.018 4.957 4.640 0.558 0.000 0.197 3 D C 1.517 177.962 176.300 0.243 0.000 0.987 3 D CA 1.344 55.494 54.000 0.250 0.000 0.829 3 D CB -0.204 40.716 40.800 0.200 0.000 0.961 3 D HN 0.377 nan 8.370 nan 0.000 0.460 4 L N 0.037 121.326 121.223 0.110 0.000 2.558 4 L HA 0.050 4.725 4.340 0.558 0.000 0.225 4 L C 2.086 178.939 176.870 -0.030 0.000 1.128 4 L CA 0.697 55.519 54.840 -0.030 0.000 0.868 4 L CB -0.258 41.809 42.059 0.014 0.000 1.006 4 L HN 0.046 nan 8.230 nan 0.000 0.454 5 T N -4.938 109.629 114.554 0.021 0.000 3.085 5 T HA -0.093 4.592 4.350 0.558 0.000 0.263 5 T C 1.635 176.337 174.700 0.003 0.000 1.127 5 T CA 0.655 62.744 62.100 -0.017 0.000 1.103 5 T CB -0.379 68.423 68.868 -0.111 0.000 0.921 5 T HN 0.202 nan 8.240 nan 0.000 0.510 6 Y N 1.773 122.056 120.300 -0.029 0.000 2.286 6 Y HA 0.294 5.173 4.550 0.550 0.000 0.293 6 Y C 2.947 178.738 175.900 -0.180 0.000 1.124 6 Y CA 0.607 58.690 58.100 -0.027 0.000 1.178 6 Y CB -0.564 37.941 38.460 0.076 0.000 1.010 6 Y HN 0.290 nan 8.280 nan 0.000 0.536 7 A N -0.618 121.982 122.820 -0.367 0.000 1.978 7 A HA -0.278 4.376 4.320 0.558 0.000 0.220 7 A C 1.992 179.574 177.584 -0.004 0.000 1.170 7 A CA 1.724 53.503 52.037 -0.431 0.000 0.636 7 A CB -1.288 17.360 19.000 -0.586 0.000 0.810 7 A HN 0.663 nan 8.150 nan 0.000 0.448 8 Y N 0.295 120.542 120.300 -0.087 0.000 2.242 8 Y HA -0.116 4.777 4.550 0.572 0.000 0.291 8 Y C 1.855 177.727 175.900 -0.046 0.000 1.137 8 Y CA 1.643 59.714 58.100 -0.049 0.000 1.181 8 Y CB -0.226 38.200 38.460 -0.055 0.000 0.989 8 Y HN 0.211 nan 8.280 nan 0.000 0.527 9 L N -0.433 120.752 121.223 -0.063 0.000 2.056 9 L HA -0.158 4.516 4.340 0.558 0.000 0.207 9 L C 2.699 179.595 176.870 0.044 0.000 1.078 9 L CA 1.453 56.263 54.840 -0.050 0.000 0.749 9 L CB -0.857 41.270 42.059 0.113 0.000 0.901 9 L HN 0.365 nan 8.230 nan 0.000 0.433 10 V N -0.768 119.104 119.914 -0.071 0.000 2.515 10 V HA -0.107 4.347 4.120 0.558 0.000 0.250 10 V C 2.204 178.373 176.094 0.125 0.000 1.058 10 V CA 1.937 64.184 62.300 -0.089 0.000 1.064 10 V CB -0.898 30.678 31.823 -0.412 0.000 0.675 10 V HN 0.411 nan 8.190 nan 0.000 0.461 11 G N 0.541 109.284 108.800 -0.095 0.000 2.480 11 G HA2 -0.292 4.003 3.960 0.558 0.000 0.216 11 G HA3 -0.292 4.003 3.960 0.558 0.000 0.216 11 G C 1.502 176.199 174.900 -0.338 0.000 1.200 11 G CA 1.381 46.130 45.100 -0.584 0.000 0.782 11 G HN 0.558 nan 8.290 nan 0.000 0.554 12 L N -0.206 120.772 121.223 -0.409 0.000 2.012 12 L HA 0.087 4.761 4.340 0.558 0.000 0.210 12 L C 2.596 179.337 176.870 -0.215 0.000 1.073 12 L CA 1.620 56.219 54.840 -0.403 0.000 0.748 12 L CB -0.898 40.814 42.059 -0.578 0.000 0.891 12 L HN 0.217 nan 8.230 nan 0.000 0.431 13 F N 0.230 120.128 119.950 -0.088 0.000 2.171 13 F HA -0.203 4.648 4.527 0.540 0.000 0.300 13 F C 2.630 178.509 175.800 0.132 0.000 1.090 13 F CA 1.795 59.810 58.000 0.025 0.000 1.293 13 F CB -0.288 38.807 39.000 0.158 0.000 1.013 13 F HN 0.281 nan 8.300 nan 0.000 0.486 14 E N -0.142 120.306 120.200 0.412 0.000 2.077 14 E HA -0.159 4.525 4.350 0.558 0.000 0.193 14 E C 2.475 179.299 176.600 0.373 0.000 0.989 14 E CA 1.194 57.870 56.400 0.460 0.000 0.800 14 E CB -0.426 29.638 29.700 0.606 0.000 0.746 14 E HN 0.394 nan 8.360 nan 0.000 0.452 15 G N -0.454 108.488 108.800 0.236 0.000 2.494 15 G HA2 -0.127 4.167 3.960 0.558 0.000 0.216 15 G HA3 -0.127 4.167 3.960 0.558 0.000 0.216 15 G C 1.042 175.913 174.900 -0.048 0.000 1.140 15 G CA 0.701 45.816 45.100 0.025 0.000 0.801 15 G HN 0.166 nan 8.290 nan 0.000 0.536 16 D N -0.815 119.547 120.400 -0.064 0.000 2.502 16 D HA 0.181 5.156 4.640 0.558 0.000 0.232 16 D C 1.520 177.804 176.300 -0.026 0.000 1.137 16 D CA 0.239 54.191 54.000 -0.080 0.000 0.827 16 D CB 0.793 41.483 40.800 -0.182 0.000 1.141 16 D HN 0.232 nan 8.370 nan 0.000 0.517 17 G N -0.131 108.667 108.800 -0.003 0.000 2.509 17 G HA2 0.482 4.777 3.960 0.558 0.000 0.269 17 G HA3 0.482 4.777 3.960 0.558 0.000 0.269 17 G C -0.908 174.115 174.900 0.204 0.000 1.416 17 G CA -0.341 44.775 45.100 0.027 0.000 1.052 17 G HN 0.132 nan 8.290 nan 0.000 0.542 18 Y N -3.840 116.497 120.300 0.061 0.000 2.522 18 Y HA 0.603 5.471 4.550 0.530 0.000 0.326 18 Y C -1.899 173.904 175.900 -0.161 0.000 1.198 18 Y CA -2.122 55.998 58.100 0.033 0.000 1.112 18 Y CB 0.438 38.925 38.460 0.045 0.000 1.342 18 Y HN 0.390 nan 8.280 nan 0.000 0.460 19 F N 2.125 122.106 119.950 0.052 0.000 2.421 19 F HA 0.745 5.303 4.527 0.051 0.000 0.337 19 F C 0.366 176.211 175.800 0.076 0.000 1.105 19 F CA -0.361 57.512 58.000 -0.211 0.000 1.049 19 F CB 2.169 40.915 39.000 -0.424 0.000 1.139 19 F HN 0.647 nan 8.300 nan 0.000 0.479 20 S N 4.192 120.073 115.700 0.301 0.000 2.543 20 S HA 0.672 5.476 4.470 0.558 0.000 0.271 20 S C -1.312 173.479 174.600 0.320 0.000 1.148 20 S CA -0.590 57.801 58.200 0.318 0.000 0.914 20 S CB 0.711 64.088 63.200 0.296 0.000 1.096 20 S HN 0.481 nan 8.310 nan 0.000 0.471 21 I N 4.638 125.297 120.570 0.148 0.000 2.437 21 I HA 0.329 4.834 4.170 0.558 0.000 0.279 21 I C 0.310 176.383 176.117 -0.073 0.000 1.028 21 I CA -0.515 60.714 61.300 -0.120 0.000 1.142 21 I CB 1.619 39.404 38.000 -0.358 0.000 1.266 21 I HN 0.699 nan 8.210 nan 0.000 0.461 22 T N 1.649 116.179 114.554 -0.039 0.000 2.952 22 T HA 0.393 5.078 4.350 0.558 0.000 0.286 22 T C -0.257 174.436 174.700 -0.011 0.000 1.024 22 T CA -0.981 61.116 62.100 -0.005 0.000 1.029 22 T CB 2.186 71.074 68.868 0.033 0.000 1.094 22 T HN 0.452 nan 8.240 nan 0.000 0.515 23 K N 1.082 121.483 120.400 0.001 0.000 2.379 23 K HA 0.135 4.790 4.320 0.558 0.000 0.284 23 K C -0.126 176.491 176.600 0.029 0.000 1.044 23 K CA -0.172 56.119 56.287 0.006 0.000 0.974 23 K CB 0.311 32.811 32.500 0.001 0.000 0.962 23 K HN 0.679 nan 8.250 nan 0.000 0.474 24 K N 4.346 124.777 120.400 0.051 0.000 2.877 24 K HA 0.137 4.792 4.320 0.558 0.000 0.176 24 K C 0.129 176.785 176.600 0.093 0.000 1.075 24 K CA 0.205 56.539 56.287 0.079 0.000 0.939 24 K CB 0.246 32.811 32.500 0.108 0.000 1.237 24 K HN 0.998 nan 8.250 nan 0.000 0.607 25 G N 2.745 111.574 108.800 0.049 0.000 2.565 25 G HA2 -0.397 3.897 3.960 0.558 0.000 0.295 25 G HA3 -0.397 3.897 3.960 0.558 0.000 0.295 25 G C 0.725 175.610 174.900 -0.025 0.000 1.165 25 G CA 0.406 45.524 45.100 0.029 0.000 0.977 25 G HN 0.502 nan 8.290 nan 0.000 0.546 26 K N -0.472 119.882 120.400 -0.077 0.000 2.148 26 K HA 0.089 4.744 4.320 0.558 0.000 0.204 26 K C 1.076 177.366 176.600 -0.516 0.000 1.050 26 K CA 1.395 57.470 56.287 -0.353 0.000 0.942 26 K CB -0.097 32.072 32.500 -0.552 0.000 0.724 26 K HN 0.475 nan 8.250 nan 0.000 0.446 27 Y N -0.553 119.754 120.300 0.011 0.000 2.853 27 Y HA 0.421 5.304 4.550 0.555 0.000 0.332 27 Y C 0.291 176.196 175.900 0.008 0.000 1.229 27 Y CA -1.198 56.912 58.100 0.016 0.000 1.177 27 Y CB 0.552 39.029 38.460 0.028 0.000 1.435 27 Y HN -0.291 nan 8.280 nan 0.000 0.659 28 L N -0.278 121.079 121.223 0.223 0.000 2.319 28 L HA 0.667 5.342 4.340 0.558 0.000 0.267 28 L C -0.806 176.126 176.870 0.103 0.000 1.011 28 L CA -0.822 54.065 54.840 0.078 0.000 0.818 28 L CB 2.035 44.065 42.059 -0.049 0.000 1.316 28 L HN 0.449 nan 8.230 nan 0.000 0.432 29 T N 0.144 114.719 114.554 0.036 0.000 2.786 29 T HA 0.504 5.188 4.350 0.558 0.000 0.283 29 T C -1.139 173.612 174.700 0.085 0.000 0.992 29 T CA -0.323 61.838 62.100 0.102 0.000 0.954 29 T CB 0.435 69.358 68.868 0.092 0.000 0.934 29 T HN 0.146 nan 8.240 nan 0.000 0.440 30 Y N 2.878 123.245 120.300 0.111 0.000 2.330 30 Y HA 0.546 5.424 4.550 0.546 0.000 0.336 30 Y C 0.696 176.775 175.900 0.300 0.000 1.036 30 Y CA -0.766 57.454 58.100 0.201 0.000 1.125 30 Y CB 1.201 39.678 38.460 0.027 0.000 1.194 30 Y HN 0.703 nan 8.280 nan 0.000 0.469 31 E N 2.317 122.842 120.200 0.543 0.000 2.437 31 E HA 0.622 5.307 4.350 0.558 0.000 0.280 31 E C -2.425 174.128 176.600 -0.079 0.000 1.044 31 E CA -1.166 55.376 56.400 0.236 0.000 0.826 31 E CB 1.891 31.674 29.700 0.138 0.000 1.358 31 E HN 0.420 nan 8.360 nan 0.000 0.459 32 L N 0.986 122.028 121.223 -0.301 0.000 2.410 32 L HA 0.896 5.571 4.340 0.558 0.000 0.270 32 L C -0.898 175.682 176.870 -0.484 0.000 0.983 32 L CA 0.163 54.578 54.840 -0.708 0.000 0.822 32 L CB 1.835 43.341 42.059 -0.922 0.000 1.285 32 L HN 0.792 nan 8.230 nan 0.000 0.409 33 G N 4.622 112.978 108.800 -0.739 0.000 2.692 33 G HA2 0.717 5.012 3.960 0.558 0.000 0.291 33 G HA3 0.717 5.012 3.960 0.558 0.000 0.291 33 G C -1.798 172.661 174.900 -0.734 0.000 1.423 33 G CA -0.626 44.073 45.100 -0.668 0.000 0.843 33 G HN 0.693 nan 8.290 nan 0.000 0.486 34 I N -0.546 119.784 120.570 -0.401 0.000 2.569 34 I HA 0.547 5.052 4.170 0.558 0.000 0.290 34 I C -0.775 175.240 176.117 -0.171 0.000 1.088 34 I CA -0.778 60.325 61.300 -0.328 0.000 1.047 34 I CB 2.744 40.441 38.000 -0.504 0.000 1.237 34 I HN 0.358 nan 8.210 nan 0.000 0.421 35 E N 6.370 126.547 120.200 -0.038 0.000 2.199 35 E HA 0.722 5.407 4.350 0.558 0.000 0.265 35 E C -1.598 174.958 176.600 -0.073 0.000 0.882 35 E CA -0.587 55.790 56.400 -0.038 0.000 0.759 35 E CB 2.155 31.888 29.700 0.055 0.000 1.148 35 E HN 0.559 nan 8.360 nan 0.000 0.412 36 L N 1.128 122.285 121.223 -0.110 0.000 2.283 36 L HA 0.454 5.129 4.340 0.558 0.000 0.259 36 L C 0.357 177.184 176.870 -0.072 0.000 1.027 36 L CA -1.058 53.722 54.840 -0.099 0.000 0.828 36 L CB 1.763 43.744 42.059 -0.130 0.000 1.380 36 L HN 0.377 nan 8.230 nan 0.000 0.425 37 S N 0.064 115.733 115.700 -0.053 0.000 2.573 37 S HA 0.050 4.855 4.470 0.558 0.000 0.277 37 S C 1.016 175.609 174.600 -0.013 0.000 1.346 37 S CA -0.262 57.922 58.200 -0.026 0.000 1.034 37 S CB 0.341 63.529 63.200 -0.020 0.000 0.879 37 S HN 0.499 nan 8.310 nan 0.000 0.528 38 I N 3.641 124.224 120.570 0.022 0.000 2.657 38 I HA -0.098 4.407 4.170 0.558 0.000 0.261 38 I C 1.958 178.106 176.117 0.051 0.000 1.212 38 I CA 1.579 62.918 61.300 0.065 0.000 1.453 38 I CB -0.272 37.787 38.000 0.099 0.000 1.092 38 I HN 0.678 nan 8.210 nan 0.000 0.452 39 K N -0.149 120.264 120.400 0.023 0.000 2.519 39 K HA -0.123 4.532 4.320 0.558 0.000 0.196 39 K C 0.499 177.105 176.600 0.011 0.000 1.041 39 K CA 0.876 57.174 56.287 0.018 0.000 0.954 39 K CB -0.074 32.429 32.500 0.006 0.000 0.774 39 K HN 0.316 nan 8.250 nan 0.000 0.480 40 D N -0.132 120.267 120.400 -0.003 0.000 2.623 40 D HA 0.053 5.028 4.640 0.558 0.000 0.252 40 D C 1.084 177.372 176.300 -0.019 0.000 1.294 40 D CA 0.044 54.032 54.000 -0.019 0.000 0.824 40 D CB 0.723 41.488 40.800 -0.058 0.000 1.070 40 D HN -0.198 nan 8.370 nan 0.000 0.487 41 V N 0.716 120.653 119.914 0.039 0.000 2.252 41 V HA -0.295 4.160 4.120 0.558 0.000 0.249 41 V C 2.530 178.688 176.094 0.107 0.000 1.056 41 V CA 1.473 63.822 62.300 0.081 0.000 1.022 41 V CB -0.358 31.618 31.823 0.255 0.000 0.641 41 V HN 0.244 nan 8.190 nan 0.000 0.445 42 Q N -0.372 119.509 119.800 0.135 0.000 2.077 42 Q HA -0.240 4.435 4.340 0.558 0.000 0.206 42 Q C 2.258 178.315 176.000 0.094 0.000 0.989 42 Q CA 1.861 57.752 55.803 0.147 0.000 0.853 42 Q CB -0.924 27.865 28.738 0.085 0.000 0.907 42 Q HN 0.594 nan 8.270 nan 0.000 0.418 43 L N 0.462 121.699 121.223 0.024 0.000 2.083 43 L HA -0.121 4.553 4.340 0.558 0.000 0.209 43 L C 2.030 178.872 176.870 -0.047 0.000 1.083 43 L CA 1.383 56.218 54.840 -0.008 0.000 0.752 43 L CB -0.660 41.378 42.059 -0.035 0.000 0.899 43 L HN 0.106 nan 8.230 nan 0.000 0.433 44 I N -0.775 119.723 120.570 -0.121 0.000 2.208 44 I HA -0.347 4.157 4.170 0.558 0.000 0.245 44 I C 2.411 178.399 176.117 -0.216 0.000 1.097 44 I CA 1.724 62.882 61.300 -0.236 0.000 1.363 44 I CB -1.178 36.582 38.000 -0.400 0.000 1.051 44 I HN 0.345 nan 8.210 nan 0.000 0.413 45 Y N 0.845 121.134 120.300 -0.019 0.000 2.439 45 Y HA -0.113 4.774 4.550 0.562 0.000 0.292 45 Y C 2.430 178.323 175.900 -0.011 0.000 1.130 45 Y CA 0.660 58.758 58.100 -0.004 0.000 1.254 45 Y CB -0.087 38.384 38.460 0.017 0.000 1.000 45 Y HN 0.141 nan 8.280 nan 0.000 0.554 46 K N -0.310 120.156 120.400 0.111 0.000 2.228 46 K HA -0.083 4.571 4.320 0.558 0.000 0.202 46 K C 1.625 178.240 176.600 0.026 0.000 1.051 46 K CA 0.802 57.123 56.287 0.055 0.000 0.960 46 K CB 0.054 32.572 32.500 0.029 0.000 0.743 46 K HN 0.276 nan 8.250 nan 0.000 0.458 47 I N 1.524 122.102 120.570 0.012 0.000 2.286 47 I HA -0.200 4.304 4.170 0.558 0.000 0.245 47 I C 2.351 178.482 176.117 0.023 0.000 1.104 47 I CA 1.288 62.595 61.300 0.011 0.000 1.397 47 I CB -0.711 37.277 38.000 -0.021 0.000 1.072 47 I HN 0.160 nan 8.210 nan 0.000 0.417 48 K N 1.466 121.881 120.400 0.026 0.000 2.057 48 K HA -0.252 4.403 4.320 0.558 0.000 0.207 48 K C 2.175 178.794 176.600 0.033 0.000 1.049 48 K CA 1.612 57.924 56.287 0.042 0.000 0.931 48 K CB 0.077 32.629 32.500 0.085 0.000 0.714 48 K HN -0.042 nan 8.250 nan 0.000 0.440 49 K N 1.083 121.509 120.400 0.043 0.000 2.002 49 K HA -0.119 4.536 4.320 0.558 0.000 0.209 49 K C 1.896 178.484 176.600 -0.021 0.000 1.048 49 K CA 1.564 57.860 56.287 0.016 0.000 0.930 49 K CB -0.277 32.236 32.500 0.022 0.000 0.714 49 K HN 0.083 nan 8.250 nan 0.000 0.438 50 I N 1.066 121.612 120.570 -0.040 0.000 2.099 50 I HA -0.286 4.219 4.170 0.558 0.000 0.239 50 I C 2.334 178.403 176.117 -0.081 0.000 1.066 50 I CA 1.579 62.815 61.300 -0.107 0.000 1.324 50 I CB -1.129 36.762 38.000 -0.181 0.000 1.037 50 I HN 0.223 nan 8.210 nan 0.000 0.401 51 L N 0.111 121.314 121.223 -0.033 0.000 2.141 51 L HA -0.043 4.632 4.340 0.558 0.000 0.209 51 L C 1.918 178.722 176.870 -0.111 0.000 1.094 51 L CA 1.141 55.987 54.840 0.011 0.000 0.763 51 L CB -0.767 41.324 42.059 0.054 0.000 0.908 51 L HN 0.567 nan 8.230 nan 0.000 0.437 52 G N 0.579 109.319 108.800 -0.101 0.000 2.179 52 G HA2 -0.285 4.009 3.960 0.558 0.000 0.260 52 G HA3 -0.285 4.009 3.960 0.558 0.000 0.260 52 G C 0.325 175.121 174.900 -0.173 0.000 0.977 52 G CA 0.569 45.573 45.100 -0.160 0.000 0.641 52 G HN 0.471 nan 8.290 nan 0.000 0.533 53 I N -3.972 116.529 120.570 -0.115 0.000 3.466 53 I HA 0.901 5.406 4.170 0.558 0.000 0.311 53 I C 0.460 176.611 176.117 0.055 0.000 1.155 53 I CA -1.052 60.241 61.300 -0.012 0.000 0.959 53 I CB 1.964 39.978 38.000 0.023 0.000 1.332 53 I HN 1.691 nan 8.210 nan 0.000 0.483 54 G N 1.933 110.795 108.800 0.102 0.000 2.906 54 G HA2 0.094 4.388 3.960 0.558 0.000 0.686 54 G HA3 0.094 4.388 3.960 0.558 0.000 0.686 54 G C -1.377 173.552 174.900 0.049 0.000 1.170 54 G CA -0.911 44.228 45.100 0.066 0.000 0.775 54 G HN 0.579 nan 8.290 nan 0.000 0.630 55 I N 1.723 122.309 120.570 0.027 0.000 2.359 55 I HA 0.458 4.962 4.170 0.558 0.000 0.294 55 I C 0.786 176.882 176.117 -0.036 0.000 0.987 55 I CA -0.829 60.483 61.300 0.020 0.000 1.225 55 I CB 1.303 39.318 38.000 0.025 0.000 1.366 55 I HN 0.340 nan 8.210 nan 0.000 0.466 56 V N 6.046 125.934 119.914 -0.044 0.000 2.472 56 V HA 0.560 5.015 4.120 0.558 0.000 0.290 56 V C 0.217 176.218 176.094 -0.156 0.000 1.037 56 V CA -0.291 61.900 62.300 -0.181 0.000 0.908 56 V CB 1.801 33.479 31.823 -0.241 0.000 0.985 56 V HN 0.966 nan 8.190 nan 0.000 0.454 57 S N 3.615 119.119 115.700 -0.326 0.000 2.595 57 S HA 0.862 5.667 4.470 0.558 0.000 0.281 57 S C -1.243 173.086 174.600 -0.453 0.000 1.117 57 S CA -0.725 57.361 58.200 -0.189 0.000 0.873 57 S CB 1.851 65.011 63.200 -0.066 0.000 1.108 57 S HN 0.288 nan 8.310 nan 0.000 0.477 58 F N 0.948 120.900 119.950 0.004 0.000 2.563 58 F HA 0.806 5.672 4.527 0.564 0.000 0.316 58 F C 0.466 176.270 175.800 0.007 0.000 1.076 58 F CA -0.655 57.346 58.000 0.002 0.000 0.921 58 F CB 2.233 41.241 39.000 0.012 0.000 1.209 58 F HN 0.850 nan 8.300 nan 0.000 0.462 59 R N 0.881 121.482 120.500 0.168 0.000 2.692 59 R HA 0.496 5.171 4.340 0.558 0.000 0.269 59 R C -0.982 175.366 176.300 0.080 0.000 1.030 59 R CA -0.975 55.187 56.100 0.103 0.000 0.882 59 R CB 2.120 32.455 30.300 0.058 0.000 1.250 59 R HN 0.656 nan 8.270 nan 0.000 0.465 60 K N 0.268 120.702 120.400 0.057 0.000 2.276 60 K HA 0.183 4.838 4.320 0.558 0.000 0.198 60 K C -0.343 176.273 176.600 0.027 0.000 1.052 60 K CA -0.105 56.207 56.287 0.042 0.000 0.984 60 K CB 0.361 32.882 32.500 0.034 0.000 0.836 60 K HN 0.503 nan 8.250 nan 0.000 0.490 61 R N 2.247 122.760 120.500 0.021 0.000 2.788 61 R HA -0.200 4.475 4.340 0.558 0.000 0.258 61 R C -0.276 176.031 176.300 0.012 0.000 0.895 61 R CA 0.397 56.504 56.100 0.012 0.000 0.702 61 R CB -2.202 28.103 30.300 0.008 0.000 1.661 61 R HN 0.404 nan 8.270 nan 0.000 0.520 62 N N 1.334 120.041 118.700 0.012 0.000 2.344 62 N HA -0.229 4.845 4.740 0.558 0.000 0.202 62 N C 1.085 176.602 175.510 0.011 0.000 0.976 62 N CA 1.568 54.626 53.050 0.013 0.000 0.929 62 N CB 0.215 38.708 38.487 0.010 0.000 0.994 62 N HN 0.504 nan 8.380 nan 0.000 0.478 63 E N -0.459 119.746 120.200 0.009 0.000 2.447 63 E HA 0.187 4.872 4.350 0.558 0.000 0.204 63 E C 0.011 176.618 176.600 0.012 0.000 0.977 63 E CA -0.132 56.274 56.400 0.010 0.000 0.950 63 E CB 0.330 30.034 29.700 0.007 0.000 0.975 63 E HN 0.264 nan 8.360 nan 0.000 0.496 64 I N 2.205 122.782 120.570 0.011 0.000 2.337 64 I HA 0.063 4.568 4.170 0.558 0.000 0.291 64 I C 0.694 176.825 176.117 0.023 0.000 1.046 64 I CA 0.005 61.313 61.300 0.013 0.000 1.324 64 I CB 0.841 38.844 38.000 0.005 0.000 1.409 64 I HN -0.201 nan 8.210 nan 0.000 0.494 68 A N 2.555 125.142 122.820 -0.388 0.000 2.455 68 A HA 0.952 5.606 4.320 0.558 0.000 0.300 68 A C -1.705 175.716 177.584 -0.271 0.000 1.040 68 A CA -0.627 51.256 52.037 -0.256 0.000 0.697 68 A CB 1.851 20.764 19.000 -0.145 0.000 1.265 68 A HN 1.625 nan 8.150 nan 0.000 0.407 69 L N 1.899 122.989 121.223 -0.221 0.000 2.307 69 L HA 0.767 5.442 4.340 0.558 0.000 0.284 69 L C -0.256 176.550 176.870 -0.107 0.000 1.023 69 L CA -0.088 54.651 54.840 -0.167 0.000 0.810 69 L CB 0.996 42.971 42.059 -0.141 0.000 1.231 69 L HN 0.713 nan 8.230 nan 0.000 0.423 70 R N 6.447 126.907 120.500 -0.067 0.000 2.514 70 R HA 0.563 5.237 4.340 0.558 0.000 0.296 70 R C -1.392 174.904 176.300 -0.006 0.000 1.012 70 R CA -0.623 55.448 56.100 -0.048 0.000 0.897 70 R CB 1.778 32.061 30.300 -0.027 0.000 1.184 70 R HN 0.621 nan 8.270 nan 0.000 0.440 71 I N 3.180 123.745 120.570 -0.009 0.000 2.330 71 I HA 0.374 4.878 4.170 0.558 0.000 0.289 71 I C 0.853 177.013 176.117 0.071 0.000 1.001 71 I CA -0.447 60.879 61.300 0.043 0.000 1.193 71 I CB 1.559 39.588 38.000 0.048 0.000 1.345 71 I HN 0.537 nan 8.210 nan 0.000 0.461 72 R N 1.768 122.319 120.500 0.086 0.000 2.469 72 R HA 0.080 4.754 4.340 0.558 0.000 0.250 72 R C 0.246 176.603 176.300 0.094 0.000 0.909 72 R CA -0.275 55.896 56.100 0.119 0.000 1.050 72 R CB 0.483 30.842 30.300 0.098 0.000 1.256 72 R HN 0.575 nan 8.270 nan 0.000 0.550 73 D N 2.086 122.505 120.400 0.033 0.000 2.363 73 D HA -0.020 4.955 4.640 0.558 0.000 0.263 73 D C 0.360 176.671 176.300 0.017 0.000 1.258 73 D CA 0.388 54.356 54.000 -0.053 0.000 0.907 73 D CB 0.909 41.532 40.800 -0.296 0.000 1.107 73 D HN 0.064 nan 8.370 nan 0.000 0.495 74 K N 3.233 123.627 120.400 -0.010 0.000 2.063 74 K HA -0.174 4.481 4.320 0.558 0.000 0.208 74 K C 1.528 178.121 176.600 -0.011 0.000 1.048 74 K CA 0.974 57.234 56.287 -0.045 0.000 0.928 74 K CB 0.057 32.465 32.500 -0.154 0.000 0.713 74 K HN 0.445 nan 8.250 nan 0.000 0.442 75 N N 0.732 119.433 118.700 0.001 0.000 2.120 75 N HA -0.151 4.923 4.740 0.558 0.000 0.188 75 N C 1.708 177.301 175.510 0.139 0.000 1.024 75 N CA 1.282 54.356 53.050 0.041 0.000 0.852 75 N CB -0.511 38.016 38.487 0.068 0.000 1.003 75 N HN 0.476 nan 8.380 nan 0.000 0.424 76 H N 0.235 119.351 119.070 0.076 0.000 2.423 76 H HA 0.037 4.926 4.556 0.555 0.000 0.297 76 H C 2.048 177.502 175.328 0.211 0.000 1.075 76 H CA 0.401 56.588 56.048 0.231 0.000 1.342 76 H CB 0.195 30.148 29.762 0.318 0.000 1.395 76 H HN 0.099 nan 8.280 nan 0.000 0.530 77 L N 0.771 122.155 121.223 0.269 0.000 2.005 77 L HA -0.174 4.500 4.340 0.558 0.000 0.207 77 L C 2.443 179.412 176.870 0.164 0.000 1.072 77 L CA 1.353 56.337 54.840 0.240 0.000 0.744 77 L CB -0.178 42.031 42.059 0.250 0.000 0.895 77 L HN 0.146 nan 8.230 nan 0.000 0.433 78 K N -0.601 119.836 120.400 0.062 0.000 2.057 78 K HA -0.117 4.538 4.320 0.558 0.000 0.207 78 K C 2.222 178.783 176.600 -0.065 0.000 1.049 78 K CA 1.664 57.948 56.287 -0.005 0.000 0.931 78 K CB -0.171 32.291 32.500 -0.063 0.000 0.714 78 K HN 0.166 nan 8.250 nan 0.000 0.440 79 S N -0.079 115.512 115.700 -0.182 0.000 2.406 79 S HA 0.001 4.806 4.470 0.558 0.000 0.228 79 S C 1.460 175.692 174.600 -0.612 0.000 1.020 79 S CA 1.052 58.961 58.200 -0.486 0.000 0.965 79 S CB -0.012 62.696 63.200 -0.819 0.000 0.798 79 S HN 0.225 nan 8.310 nan 0.000 0.488 80 F N -0.585 119.403 119.950 0.063 0.000 2.640 80 F HA 0.334 5.191 4.527 0.551 0.000 0.285 80 F C 1.749 177.615 175.800 0.109 0.000 1.031 80 F CA -0.287 57.750 58.000 0.061 0.000 1.240 80 F CB 0.012 39.043 39.000 0.051 0.000 1.011 80 F HN 0.055 nan 8.300 nan 0.000 0.656 81 I N 0.769 121.536 120.570 0.328 0.000 2.235 81 I HA -0.151 4.353 4.170 0.558 0.000 0.241 81 I C 2.325 178.661 176.117 0.366 0.000 1.085 81 I CA 1.288 62.781 61.300 0.321 0.000 1.378 81 I CB -1.284 36.864 38.000 0.247 0.000 1.076 81 I HN 0.130 nan 8.210 nan 0.000 0.415 82 L N 1.617 123.035 121.223 0.325 0.000 1.963 82 L HA -0.198 4.476 4.340 0.558 0.000 0.220 82 L C 0.007 177.038 176.870 0.269 0.000 1.076 82 L CA 2.035 57.101 54.840 0.377 0.000 0.772 82 L CB -2.696 39.516 42.059 0.254 0.000 0.892 82 L HN 0.154 nan 8.230 nan 0.000 0.435 83 P HA -0.260 nan 4.420 nan 0.000 0.220 83 P C 1.741 179.037 177.300 -0.006 0.000 1.155 83 P CA 1.997 65.122 63.100 0.042 0.000 0.880 83 P CB -0.234 31.468 31.700 0.002 0.000 0.790 84 I N -1.124 119.483 120.570 0.062 0.000 2.099 84 I HA -0.198 4.307 4.170 0.558 0.000 0.239 84 I C 2.548 178.587 176.117 -0.131 0.000 1.066 84 I CA 1.556 62.841 61.300 -0.025 0.000 1.324 84 I CB -1.946 36.099 38.000 0.076 0.000 1.037 84 I HN -0.141 nan 8.210 nan 0.000 0.401 85 F N 1.143 120.988 119.950 -0.175 0.000 2.641 85 F HA -0.093 4.811 4.527 0.627 0.000 0.298 85 F C 2.449 177.995 175.800 -0.423 0.000 1.146 85 F CA 0.659 58.413 58.000 -0.411 0.000 1.464 85 F CB -0.443 38.034 39.000 -0.871 0.000 1.101 85 F HN 0.155 nan 8.300 nan 0.000 0.585 86 E N 0.208 120.362 120.200 -0.076 0.000 2.060 86 E HA -0.137 4.548 4.350 0.558 0.000 0.189 86 E C 2.170 178.661 176.600 -0.182 0.000 0.974 86 E CA 0.732 57.107 56.400 -0.041 0.000 0.808 86 E CB -0.187 29.528 29.700 0.025 0.000 0.768 86 E HN 0.257 nan 8.360 nan 0.000 0.453 87 K N 0.160 120.375 120.400 -0.309 0.000 2.025 87 K HA -0.120 4.535 4.320 0.558 0.000 0.207 87 K C 0.267 176.360 176.600 -0.845 0.000 1.049 87 K CA 1.210 57.150 56.287 -0.580 0.000 0.933 87 K CB -0.129 31.928 32.500 -0.738 0.000 0.714 87 K HN 0.047 nan 8.250 nan 0.000 0.438 88 Y N 1.890 121.889 120.300 -0.502 0.000 2.837 88 Y HA 0.357 5.236 4.550 0.548 0.000 0.356 88 Y C -2.240 173.245 175.900 -0.693 0.000 1.035 88 Y CA -2.874 54.657 58.100 -0.948 0.000 1.165 88 Y CB 0.801 38.745 38.460 -0.859 0.000 1.147 88 Y HN 0.148 nan 8.280 nan 0.000 0.628 92 S N 2.494 118.235 115.700 0.070 0.000 2.606 92 S HA 0.008 4.812 4.470 0.558 0.000 0.257 92 S C 1.093 175.664 174.600 -0.049 0.000 1.327 92 S CA 0.047 58.275 58.200 0.046 0.000 0.984 92 S CB 0.277 63.563 63.200 0.143 0.000 0.941 92 S HN 0.432 nan 8.310 nan 0.000 0.576 93 N N 0.558 119.225 118.700 -0.056 0.000 2.696 93 N HA -0.141 4.934 4.740 0.558 0.000 0.196 93 N C 0.849 176.257 175.510 -0.169 0.000 1.220 93 N CA 0.643 53.575 53.050 -0.197 0.000 0.940 93 N CB -0.313 38.203 38.487 0.048 0.000 0.999 93 N HN 0.573 nan 8.380 nan 0.000 0.447 94 K N 0.234 120.625 120.400 -0.015 0.000 2.228 94 K HA -0.090 4.565 4.320 0.558 0.000 0.202 94 K C 1.711 178.355 176.600 0.074 0.000 1.051 94 K CA 0.421 56.774 56.287 0.110 0.000 0.960 94 K CB 0.029 32.656 32.500 0.212 0.000 0.743 94 K HN 0.283 nan 8.250 nan 0.000 0.458 95 Q N 0.429 120.200 119.800 -0.049 0.000 2.268 95 Q HA -0.185 4.490 4.340 0.558 0.000 0.210 95 Q C 1.367 177.421 176.000 0.090 0.000 0.988 95 Q CA 1.600 57.408 55.803 0.008 0.000 0.883 95 Q CB -0.336 28.367 28.738 -0.058 0.000 0.911 95 Q HN 0.447 nan 8.270 nan 0.000 0.430 96 Y N -0.371 120.020 120.300 0.151 0.000 2.256 96 Y HA -0.249 4.636 4.550 0.558 0.000 0.288 96 Y C 1.755 177.708 175.900 0.088 0.000 1.155 96 Y CA 0.493 58.696 58.100 0.172 0.000 1.203 96 Y CB 0.017 38.647 38.460 0.283 0.000 0.980 96 Y HN 0.260 nan 8.280 nan 0.000 0.530 97 D N -0.695 119.860 120.400 0.259 0.000 2.084 97 D HA -0.202 4.773 4.640 0.558 0.000 0.196 97 D C 1.796 178.006 176.300 -0.150 0.000 0.985 97 D CA 1.280 55.322 54.000 0.071 0.000 0.826 97 D CB -0.676 40.255 40.800 0.218 0.000 0.978 97 D HN 0.318 nan 8.370 nan 0.000 0.456 98 Y N 1.200 121.266 120.300 -0.390 0.000 2.181 98 Y HA -0.141 4.685 4.550 0.460 0.000 0.288 98 Y C 1.962 177.680 175.900 -0.304 0.000 1.146 98 Y CA 1.307 58.969 58.100 -0.729 0.000 1.164 98 Y CB -0.444 37.596 38.460 -0.701 0.000 0.982 98 Y HN -0.061 nan 8.280 nan 0.000 0.515 99 L N 0.006 121.066 121.223 -0.272 0.000 1.994 99 L HA -0.235 4.440 4.340 0.558 0.000 0.208 99 L C 2.704 179.407 176.870 -0.278 0.000 1.071 99 L CA 1.846 56.519 54.840 -0.278 0.000 0.745 99 L CB -0.657 41.399 42.059 -0.006 0.000 0.892 99 L HN 0.176 nan 8.230 nan 0.000 0.431 100 R N 0.491 120.848 120.500 -0.240 0.000 2.080 100 R HA -0.266 4.408 4.340 0.558 0.000 0.236 100 R C 2.214 178.374 176.300 -0.233 0.000 1.137 100 R CA 2.022 57.939 56.100 -0.305 0.000 0.943 100 R CB -1.446 28.415 30.300 -0.731 0.000 0.846 100 R HN 0.215 nan 8.270 nan 0.000 0.431 101 F N 1.540 121.270 119.950 -0.366 0.000 2.027 101 F HA -0.265 4.652 4.527 0.650 0.000 0.297 101 F C 2.626 178.309 175.800 -0.195 0.000 1.129 101 F CA 2.640 60.514 58.000 -0.210 0.000 1.195 101 F CB -0.584 38.281 39.000 -0.225 0.000 0.960 101 F HN 0.138 nan 8.300 nan 0.000 0.485 102 R N 0.345 120.682 120.500 -0.272 0.000 2.112 102 R HA -0.297 4.377 4.340 0.558 0.000 0.242 102 R C 2.225 178.364 176.300 -0.268 0.000 1.137 102 R CA 2.150 58.034 56.100 -0.360 0.000 0.944 102 R CB -0.869 29.035 30.300 -0.660 0.000 0.857 102 R HN 0.406 nan 8.270 nan 0.000 0.435 103 N N 0.165 118.726 118.700 -0.232 0.000 2.025 103 N HA -0.168 4.907 4.740 0.558 0.000 0.194 103 N C 1.653 177.085 175.510 -0.130 0.000 1.044 103 N CA 2.350 55.307 53.050 -0.156 0.000 0.851 103 N CB -0.537 37.875 38.487 -0.124 0.000 1.036 103 N HN 0.365 nan 8.380 nan 0.000 0.422 104 A N 0.445 123.197 122.820 -0.113 0.000 1.927 104 A HA -0.162 4.492 4.320 0.558 0.000 0.220 104 A C 2.293 179.863 177.584 -0.022 0.000 1.185 104 A CA 1.660 53.678 52.037 -0.032 0.000 0.639 104 A CB -0.985 18.009 19.000 -0.010 0.000 0.820 104 A HN 0.432 nan 8.150 nan 0.000 0.451 105 L N -0.455 120.667 121.223 -0.169 0.000 1.973 105 L HA -0.062 4.613 4.340 0.558 0.000 0.208 105 L C 2.350 179.034 176.870 -0.310 0.000 1.073 105 L CA 1.813 56.371 54.840 -0.470 0.000 0.746 105 L CB -0.494 41.198 42.059 -0.611 0.000 0.891 105 L HN 0.397 nan 8.230 nan 0.000 0.433 106 L N -0.803 120.288 121.223 -0.219 0.000 2.187 106 L HA -0.186 4.488 4.340 0.558 0.000 0.213 106 L C 2.304 179.104 176.870 -0.118 0.000 1.100 106 L CA 1.149 55.897 54.840 -0.154 0.000 0.765 106 L CB -0.541 41.445 42.059 -0.122 0.000 0.904 106 L HN 0.291 nan 8.230 nan 0.000 0.437 107 S N -0.422 115.215 115.700 -0.105 0.000 2.481 107 S HA 0.020 4.825 4.470 0.558 0.000 0.231 107 S C 1.522 176.085 174.600 -0.061 0.000 0.996 107 S CA 0.828 58.987 58.200 -0.069 0.000 0.942 107 S CB 0.071 63.240 63.200 -0.052 0.000 0.768 107 S HN 0.671 nan 8.310 nan 0.000 0.520 108 G N 1.468 110.217 108.800 -0.086 0.000 2.137 108 G HA2 -0.236 4.059 3.960 0.558 0.000 0.237 108 G HA3 -0.236 4.059 3.960 0.558 0.000 0.237 108 G C 0.037 174.930 174.900 -0.012 0.000 1.002 108 G CA -0.248 44.810 45.100 -0.071 0.000 0.702 108 G HN 0.513 nan 8.290 nan 0.000 0.515 109 I N 1.718 122.301 120.570 0.023 0.000 2.581 109 I HA 0.125 4.629 4.170 0.558 0.000 0.285 109 I C 1.647 177.862 176.117 0.163 0.000 1.129 109 I CA -0.001 61.347 61.300 0.079 0.000 1.397 109 I CB 0.428 38.475 38.000 0.079 0.000 1.399 109 I HN 0.248 nan 8.210 nan 0.000 0.537 110 I N 2.012 122.665 120.570 0.138 0.000 4.240 110 I HA 0.283 4.788 4.170 0.558 0.000 0.331 110 I C 0.250 176.489 176.117 0.204 0.000 1.381 110 I CA 0.127 61.551 61.300 0.207 0.000 1.136 110 I CB -0.094 38.020 38.000 0.190 0.000 1.137 110 I HN 0.370 nan 8.210 nan 0.000 0.411 111 S N 0.972 116.730 115.700 0.097 0.000 2.526 111 S HA 0.503 5.308 4.470 0.558 0.000 0.293 111 S C 0.431 175.024 174.600 -0.011 0.000 1.092 111 S CA -0.572 57.638 58.200 0.016 0.000 0.980 111 S CB 1.849 65.031 63.200 -0.030 0.000 1.048 111 S HN 0.262 nan 8.310 nan 0.000 0.483 112 L N 4.439 125.639 121.223 -0.039 0.000 2.129 112 L HA -0.045 4.630 4.340 0.558 0.000 0.212 112 L C 1.650 178.502 176.870 -0.030 0.000 1.087 112 L CA 2.203 57.020 54.840 -0.038 0.000 0.757 112 L CB -0.621 41.411 42.059 -0.045 0.000 0.896 112 L HN 0.768 nan 8.230 nan 0.000 0.434 113 E N -0.546 119.633 120.200 -0.035 0.000 2.347 113 E HA -0.090 4.595 4.350 0.558 0.000 0.196 113 E C 0.999 177.589 176.600 -0.016 0.000 1.008 113 E CA 1.037 57.421 56.400 -0.027 0.000 0.852 113 E CB -0.142 29.537 29.700 -0.034 0.000 0.783 113 E HN 0.541 nan 8.360 nan 0.000 0.505 114 D N -0.237 120.156 120.400 -0.011 0.000 2.440 114 D HA 0.078 5.053 4.640 0.558 0.000 0.216 114 D C -0.445 175.853 176.300 -0.003 0.000 1.150 114 D CA -0.208 53.789 54.000 -0.005 0.000 0.832 114 D CB 0.358 41.159 40.800 0.001 0.000 0.992 114 D HN 0.075 nan 8.370 nan 0.000 0.502 115 L N 2.196 123.415 121.223 -0.008 0.000 2.257 115 L HA 0.389 5.064 4.340 0.558 0.000 0.290 115 L C -2.347 174.522 176.870 -0.001 0.000 1.044 115 L CA -1.573 53.259 54.840 -0.013 0.000 0.810 115 L CB 0.771 42.811 42.059 -0.032 0.000 1.193 115 L HN -0.298 nan 8.230 nan 0.000 0.425 116 P HA -0.006 nan 4.420 nan 0.000 0.266 116 P C -1.171 176.161 177.300 0.054 0.000 1.186 116 P CA 0.075 63.189 63.100 0.023 0.000 0.767 116 P CB 0.343 32.056 31.700 0.021 0.000 0.820 117 D N 1.602 122.033 120.400 0.051 0.000 2.343 117 D HA 0.078 5.052 4.640 0.558 0.000 0.255 117 D C -0.559 175.809 176.300 0.114 0.000 1.187 117 D CA 0.547 54.583 54.000 0.060 0.000 0.875 117 D CB 0.046 40.859 40.800 0.022 0.000 1.136 117 D HN 0.287 nan 8.370 nan 0.000 0.469 118 Y N 1.376 121.670 120.300 -0.009 0.000 2.409 118 Y HA 0.412 5.294 4.550 0.554 0.000 0.343 118 Y C -0.649 175.253 175.900 0.004 0.000 0.973 118 Y CA -0.719 57.379 58.100 -0.004 0.000 1.064 118 Y CB 1.928 40.395 38.460 0.011 0.000 1.207 118 Y HN 0.217 nan 8.280 nan 0.000 0.452 119 T N 5.762 119.782 114.554 -0.889 0.000 3.109 119 T HA 0.452 5.137 4.350 0.558 0.000 0.311 119 T C -1.072 173.100 174.700 -0.881 0.000 1.011 119 T CA -0.945 60.691 62.100 -0.773 0.000 1.026 119 T CB 0.800 69.476 68.868 -0.320 0.000 1.047 119 T HN 0.826 nan 8.240 nan 0.000 0.448 120 R N 2.704 122.782 120.500 -0.703 0.000 2.538 120 R HA 0.237 4.912 4.340 0.558 0.000 0.282 120 R C 0.576 176.824 176.300 -0.088 0.000 1.009 120 R CA -0.045 55.941 56.100 -0.192 0.000 1.063 120 R CB 0.682 31.045 30.300 0.104 0.000 0.945 120 R HN 0.733 nan 8.270 nan 0.000 0.414 121 S N 0.903 116.563 115.700 -0.066 0.000 2.617 121 S HA 0.049 4.854 4.470 0.558 0.000 0.269 121 S C 0.635 175.349 174.600 0.190 0.000 1.292 121 S CA -0.763 57.407 58.200 -0.050 0.000 1.010 121 S CB 0.741 63.779 63.200 -0.271 0.000 0.944 121 S HN 0.573 nan 8.310 nan 0.000 0.536 122 D N 1.197 121.672 120.400 0.125 0.000 2.367 122 D HA 0.040 5.014 4.640 0.558 0.000 0.207 122 D C 0.059 176.451 176.300 0.152 0.000 1.034 122 D CA 0.018 54.098 54.000 0.133 0.000 0.861 122 D CB -0.008 40.834 40.800 0.069 0.000 0.943 122 D HN 0.531 nan 8.370 nan 0.000 0.515 123 E N 3.310 123.610 120.200 0.166 0.000 2.406 123 E HA 0.044 4.728 4.350 0.558 0.000 0.258 123 E C -2.118 174.620 176.600 0.230 0.000 1.043 123 E CA -1.402 55.091 56.400 0.156 0.000 0.929 123 E CB 0.730 30.500 29.700 0.118 0.000 0.969 123 E HN 0.034 nan 8.360 nan 0.000 0.462 124 P HA -0.057 nan 4.420 nan 0.000 0.271 124 P C -0.115 177.237 177.300 0.085 0.000 1.244 124 P CA 0.066 63.210 63.100 0.073 0.000 0.793 124 P CB 0.897 32.615 31.700 0.030 0.000 0.984 125 L N 0.083 121.312 121.223 0.011 0.000 2.537 125 L HA 0.207 4.882 4.340 0.558 0.000 0.224 125 L C 0.907 177.785 176.870 0.012 0.000 1.065 125 L CA 0.983 55.840 54.840 0.027 0.000 0.860 125 L CB -0.435 41.599 42.059 -0.042 0.000 1.086 125 L HN 0.383 nan 8.230 nan 0.000 0.482 126 N N -1.673 117.016 118.700 -0.018 0.000 3.091 126 N HA 0.701 5.775 4.740 0.558 0.000 0.329 126 N C -0.857 174.611 175.510 -0.070 0.000 1.430 126 N CA -0.531 52.491 53.050 -0.046 0.000 0.755 126 N CB 1.546 39.986 38.487 -0.079 0.000 1.626 126 N HN -0.059 nan 8.380 nan 0.000 0.614 127 S N -0.724 114.912 115.700 -0.107 0.000 2.556 127 S HA 0.408 5.213 4.470 0.558 0.000 0.271 127 S C 0.632 175.131 174.600 -0.169 0.000 1.135 127 S CA -0.773 57.361 58.200 -0.110 0.000 0.858 127 S CB 0.787 63.945 63.200 -0.070 0.000 1.114 127 S HN 0.429 nan 8.310 nan 0.000 0.468 128 I N 1.431 121.899 120.570 -0.170 0.000 3.940 128 I HA -0.346 4.158 4.170 0.558 0.000 0.148 128 I C 2.527 178.486 176.117 -0.264 0.000 0.729 128 I CA 2.163 63.335 61.300 -0.213 0.000 0.920 128 I CB -2.223 35.696 38.000 -0.135 0.000 0.732 128 I HN 0.792 nan 8.210 nan 0.000 0.270 129 E N 0.434 120.523 120.200 -0.185 0.000 2.136 129 E HA -0.230 4.454 4.350 0.558 0.000 0.202 129 E C 2.316 178.781 176.600 -0.226 0.000 1.019 129 E CA 1.893 58.187 56.400 -0.176 0.000 0.819 129 E CB -0.704 28.929 29.700 -0.112 0.000 0.739 129 E HN 0.605 nan 8.360 nan 0.000 0.458 130 S N -0.377 115.187 115.700 -0.227 0.000 2.355 130 S HA -0.088 4.717 4.470 0.558 0.000 0.222 130 S C 1.853 176.203 174.600 -0.417 0.000 1.031 130 S CA 0.716 58.777 58.200 -0.231 0.000 0.993 130 S CB -0.039 63.069 63.200 -0.153 0.000 0.859 130 S HN 0.089 nan 8.310 nan 0.000 0.453 131 I N 2.737 122.926 120.570 -0.635 0.000 2.045 131 I HA -0.149 4.355 4.170 0.558 0.000 0.233 131 I C 2.271 177.594 176.117 -1.323 0.000 1.048 131 I CA 1.206 61.751 61.300 -1.259 0.000 1.313 131 I CB -1.658 35.537 38.000 -1.341 0.000 1.043 131 I HN 0.286 nan 8.210 nan 0.000 0.393 132 I N 1.085 120.973 120.570 -1.137 0.000 2.358 132 I HA -0.325 4.180 4.170 0.558 0.000 0.257 132 I C 1.690 177.554 176.117 -0.422 0.000 1.123 132 I CA 1.752 62.549 61.300 -0.838 0.000 1.393 132 I CB -1.709 36.061 38.000 -0.384 0.000 1.073 132 I HN 0.453 nan 8.210 nan 0.000 0.437 133 N N -0.461 118.028 118.700 -0.351 0.000 2.280 133 N HA -0.009 5.066 4.740 0.558 0.000 0.192 133 N C 0.339 175.770 175.510 -0.133 0.000 1.109 133 N CA -0.032 52.917 53.050 -0.168 0.000 0.855 133 N CB 0.392 38.805 38.487 -0.123 0.000 0.974 133 N HN 0.408 nan 8.380 nan 0.000 0.482 134 T N -1.318 113.100 114.554 -0.227 0.000 2.869 134 T HA 0.136 4.821 4.350 0.558 0.000 0.295 134 T C 1.535 176.190 174.700 -0.075 0.000 0.987 134 T CA -0.575 61.438 62.100 -0.146 0.000 1.109 134 T CB 1.642 70.367 68.868 -0.237 0.000 0.932 134 T HN 0.084 nan 8.240 nan 0.000 0.518 135 S N 2.888 118.625 115.700 0.062 0.000 2.365 135 S HA -0.292 4.513 4.470 0.558 0.000 0.221 135 S C 1.879 176.606 174.600 0.211 0.000 1.037 135 S CA 1.539 59.836 58.200 0.163 0.000 1.060 135 S CB -1.571 61.773 63.200 0.239 0.000 0.974 135 S HN 0.996 nan 8.310 nan 0.000 0.427 136 Y N 0.046 120.513 120.300 0.279 0.000 2.651 136 Y HA 0.136 5.018 4.550 0.552 0.000 0.296 136 Y C 1.867 177.966 175.900 0.331 0.000 1.150 136 Y CA -0.150 58.102 58.100 0.254 0.000 1.348 136 Y CB -0.908 37.692 38.460 0.234 0.000 0.983 136 Y HN 0.201 nan 8.280 nan 0.000 0.555 137 F N 2.914 122.780 119.950 -0.141 0.000 2.032 137 F HA -0.371 4.486 4.527 0.550 0.000 0.297 137 F C 2.724 178.610 175.800 0.144 0.000 1.125 137 F CA 2.190 60.152 58.000 -0.064 0.000 1.202 137 F CB -1.149 37.633 39.000 -0.364 0.000 0.958 137 F HN 0.266 nan 8.300 nan 0.000 0.491 138 S N 0.514 116.221 115.700 0.013 0.000 2.389 138 S HA -0.341 4.464 4.470 0.558 0.000 0.231 138 S C 2.204 176.901 174.600 0.162 0.000 1.052 138 S CA 1.691 59.953 58.200 0.103 0.000 1.053 138 S CB -1.623 61.745 63.200 0.280 0.000 0.886 138 S HN 0.591 nan 8.310 nan 0.000 0.456 139 A N 0.927 123.854 122.820 0.178 0.000 1.854 139 A HA 0.069 4.723 4.320 0.558 0.000 0.214 139 A C 1.834 179.575 177.584 0.262 0.000 1.192 139 A CA 1.157 53.311 52.037 0.194 0.000 0.611 139 A CB -1.556 17.538 19.000 0.157 0.000 0.832 139 A HN 0.751 nan 8.150 nan 0.000 0.442 140 W N 0.703 122.077 121.300 0.124 0.000 2.302 140 W HA -0.292 4.680 4.660 0.520 0.000 0.320 140 W C 1.679 178.246 176.519 0.080 0.000 1.241 140 W CA 2.370 59.799 57.345 0.141 0.000 1.264 140 W CB -0.505 29.144 29.460 0.315 0.000 1.154 140 W HN 0.300 nan 8.180 nan 0.000 0.483 141 L N 0.541 121.833 121.223 0.115 0.000 2.189 141 L HA -0.185 4.490 4.340 0.558 0.000 0.214 141 L C 2.114 179.038 176.870 0.090 0.000 1.097 141 L CA 1.937 56.730 54.840 -0.078 0.000 0.764 141 L CB -1.150 40.696 42.059 -0.355 0.000 0.900 141 L HN 0.051 nan 8.230 nan 0.000 0.436 142 V N -0.373 119.675 119.914 0.223 0.000 2.307 142 V HA -0.151 4.304 4.120 0.558 0.000 0.245 142 V C 2.564 178.784 176.094 0.210 0.000 1.045 142 V CA 1.744 64.243 62.300 0.332 0.000 1.024 142 V CB -1.358 30.703 31.823 0.398 0.000 0.651 142 V HN 0.593 nan 8.190 nan 0.000 0.449 143 G N -1.123 107.688 108.800 0.018 0.000 2.402 143 G HA2 -0.294 4.001 3.960 0.558 0.000 0.216 143 G HA3 -0.294 4.001 3.960 0.558 0.000 0.216 143 G C 1.563 176.224 174.900 -0.398 0.000 1.162 143 G CA 0.800 45.602 45.100 -0.496 0.000 0.777 143 G HN 0.450 nan 8.290 nan 0.000 0.539 144 F N 1.226 120.780 119.950 -0.660 0.000 2.202 144 F HA 0.032 4.882 4.527 0.538 0.000 0.301 144 F C 2.353 177.965 175.800 -0.313 0.000 1.082 144 F CA 0.877 58.487 58.000 -0.651 0.000 1.313 144 F CB -0.026 38.293 39.000 -1.134 0.000 1.024 144 F HN 0.100 nan 8.300 nan 0.000 0.495 145 I N -0.280 120.219 120.570 -0.119 0.000 2.193 145 I HA -0.231 4.274 4.170 0.558 0.000 0.240 145 I C 2.377 178.422 176.117 -0.119 0.000 1.084 145 I CA 1.407 62.672 61.300 -0.057 0.000 1.365 145 I CB -0.520 37.578 38.000 0.163 0.000 1.064 145 I HN 0.052 nan 8.210 nan 0.000 0.410 146 E N 1.582 121.740 120.200 -0.070 0.000 2.136 146 E HA -0.316 4.369 4.350 0.558 0.000 0.208 146 E C 1.997 178.495 176.600 -0.170 0.000 1.035 146 E CA 2.395 58.750 56.400 -0.074 0.000 0.838 146 E CB -0.185 29.492 29.700 -0.040 0.000 0.748 146 E HN 0.470 nan 8.360 nan 0.000 0.459 147 A N 0.106 122.757 122.820 -0.282 0.000 1.854 147 A HA -0.110 4.545 4.320 0.558 0.000 0.214 147 A C 1.794 179.163 177.584 -0.359 0.000 1.192 147 A CA 1.704 53.545 52.037 -0.328 0.000 0.611 147 A CB -0.247 18.519 19.000 -0.391 0.000 0.832 147 A HN 0.384 nan 8.150 nan 0.000 0.442 148 E N -0.629 119.263 120.200 -0.513 0.000 2.601 148 E HA 0.192 4.877 4.350 0.558 0.000 0.219 148 E C 0.720 177.074 176.600 -0.409 0.000 0.964 148 E CA 0.149 56.264 56.400 -0.475 0.000 1.050 148 E CB 0.445 29.754 29.700 -0.652 0.000 1.068 148 E HN 0.433 nan 8.360 nan 0.000 0.496 149 G N 1.087 109.666 108.800 -0.368 0.000 2.539 149 G HA2 0.261 4.556 3.960 0.558 0.000 0.258 149 G HA3 0.261 4.556 3.960 0.558 0.000 0.258 149 G C -0.706 173.896 174.900 -0.496 0.000 1.202 149 G CA -0.258 44.582 45.100 -0.434 0.000 0.851 149 G HN 0.209 nan 8.290 nan 0.000 0.556 150 C N 2.044 120.904 119.300 -0.733 0.000 2.432 150 C HA 0.722 5.517 4.460 0.558 0.000 0.334 150 C C -0.933 173.644 174.990 -0.688 0.000 1.155 150 C CA -1.410 57.276 59.018 -0.554 0.000 1.335 150 C CB -0.840 26.683 27.740 -0.362 0.000 1.964 150 C HN 0.495 nan 8.230 nan 0.000 0.444 151 F N 4.490 124.263 119.950 -0.296 0.000 2.420 151 F HA 0.685 5.547 4.527 0.558 0.000 0.342 151 F C 0.696 176.313 175.800 -0.306 0.000 1.113 151 F CA 0.176 57.791 58.000 -0.642 0.000 1.059 151 F CB 1.811 40.305 39.000 -0.843 0.000 1.128 151 F HN 0.668 nan 8.300 nan 0.000 0.475 152 S N 2.287 118.018 115.700 0.052 0.000 2.565 152 S HA 0.860 5.665 4.470 0.558 0.000 0.269 152 S C -1.909 172.982 174.600 0.485 0.000 1.153 152 S CA -0.588 57.798 58.200 0.310 0.000 0.835 152 S CB 1.562 64.888 63.200 0.210 0.000 1.122 152 S HN 0.369 nan 8.310 nan 0.000 0.462 153 V N 3.558 123.674 119.914 0.338 0.000 2.808 153 V HA 0.760 5.214 4.120 0.558 0.000 0.308 153 V C -1.645 174.553 176.094 0.173 0.000 1.099 153 V CA -0.575 61.811 62.300 0.143 0.000 0.920 153 V CB 1.533 33.387 31.823 0.051 0.000 1.014 153 V HN 0.978 nan 8.190 nan 0.000 0.425 154 Y N 1.586 121.923 120.300 0.061 0.000 2.558 154 Y HA 0.665 5.549 4.550 0.557 0.000 0.333 154 Y C -0.468 175.454 175.900 0.036 0.000 1.125 154 Y CA -1.681 56.446 58.100 0.045 0.000 1.039 154 Y CB 1.196 39.684 38.460 0.047 0.000 1.331 154 Y HN 0.666 nan 8.280 nan 0.000 0.456 155 K N 2.226 122.742 120.400 0.194 0.000 2.319 155 K HA 0.186 4.841 4.320 0.558 0.000 0.265 155 K C 0.133 176.892 176.600 0.265 0.000 1.000 155 K CA -0.579 55.792 56.287 0.140 0.000 0.943 155 K CB 1.224 33.799 32.500 0.125 0.000 0.950 155 K HN 0.748 nan 8.250 nan 0.000 0.485 156 L N 1.079 122.438 121.223 0.227 0.000 2.179 156 L HA 0.095 4.769 4.340 0.558 0.000 0.208 156 L C -0.538 176.456 176.870 0.208 0.000 1.096 156 L CA 1.456 56.465 54.840 0.281 0.000 0.779 156 L CB -0.661 41.586 42.059 0.313 0.000 0.922 156 L HN 0.684 nan 8.230 nan 0.000 0.443 157 N N -1.165 117.633 118.700 0.163 0.000 2.229 157 N HA 0.206 5.281 4.740 0.558 0.000 0.298 157 N C 0.362 175.928 175.510 0.095 0.000 1.114 157 N CA -0.557 52.557 53.050 0.107 0.000 0.776 157 N CB 1.715 40.250 38.487 0.080 0.000 1.501 157 N HN -0.137 nan 8.380 nan 0.000 0.474 158 K N 0.657 121.098 120.400 0.069 0.000 1.980 158 K HA -0.219 4.436 4.320 0.558 0.000 0.223 158 K C 0.883 177.516 176.600 0.055 0.000 1.052 158 K CA 2.149 58.470 56.287 0.057 0.000 0.974 158 K CB -0.323 32.200 32.500 0.039 0.000 0.734 158 K HN 0.701 nan 8.250 nan 0.000 0.447 159 D N 1.495 121.922 120.400 0.045 0.000 2.454 159 D HA -0.237 4.737 4.640 0.558 0.000 0.229 159 D C 0.722 177.052 176.300 0.049 0.000 1.176 159 D CA 1.313 55.337 54.000 0.040 0.000 1.003 159 D CB -1.378 39.441 40.800 0.032 0.000 1.467 159 D HN 0.310 nan 8.370 nan 0.000 0.537 160 D N 1.073 121.506 120.400 0.053 0.000 2.449 160 D HA -0.014 4.961 4.640 0.558 0.000 0.236 160 D C -0.248 176.110 176.300 0.096 0.000 1.149 160 D CA -0.087 53.953 54.000 0.066 0.000 0.878 160 D CB 0.475 41.311 40.800 0.061 0.000 1.198 160 D HN 0.229 nan 8.370 nan 0.000 0.446 161 D N 2.056 122.513 120.400 0.095 0.000 3.038 161 D HA -0.001 4.974 4.640 0.558 0.000 0.243 161 D C -0.796 175.584 176.300 0.134 0.000 1.245 161 D CA -0.468 53.588 54.000 0.094 0.000 0.871 161 D CB -0.941 39.896 40.800 0.061 0.000 1.089 161 D HN 0.324 nan 8.370 nan 0.000 0.464 162 Y N 1.252 121.564 120.300 0.020 0.000 2.518 162 Y HA 0.303 5.188 4.550 0.558 0.000 0.344 162 Y C -0.057 175.845 175.900 0.004 0.000 0.982 162 Y CA -1.102 57.006 58.100 0.013 0.000 1.234 162 Y CB 0.296 38.765 38.460 0.014 0.000 1.114 162 Y HN 0.020 nan 8.280 nan 0.000 0.515 163 L N 6.034 127.048 121.223 -0.347 0.000 2.472 163 L HA 0.106 4.781 4.340 0.558 0.000 0.260 163 L C 0.876 177.474 176.870 -0.454 0.000 1.209 163 L CA -0.139 54.507 54.840 -0.323 0.000 0.817 163 L CB 0.567 42.485 42.059 -0.236 0.000 1.106 163 L HN 0.642 nan 8.230 nan 0.000 0.479 164 I N 0.476 120.781 120.570 -0.441 0.000 3.570 164 I HA 0.133 4.638 4.170 0.558 0.000 0.270 164 I C 0.774 176.761 176.117 -0.216 0.000 1.162 164 I CA 0.676 61.736 61.300 -0.399 0.000 1.413 164 I CB 0.089 37.596 38.000 -0.822 0.000 1.437 164 I HN 0.780 nan 8.210 nan 0.000 0.457 165 A N 2.775 125.425 122.820 -0.284 0.000 1.758 165 A HA -0.081 4.574 4.320 0.558 0.000 0.226 165 A C 0.495 178.224 177.584 0.242 0.000 1.327 165 A CA 0.623 52.614 52.037 -0.076 0.000 0.681 165 A CB -1.774 16.843 19.000 -0.639 0.000 1.173 165 A HN 0.578 nan 8.150 nan 0.000 0.234 166 S N 1.159 117.102 115.700 0.406 0.000 2.638 166 S HA 0.938 5.743 4.470 0.558 0.000 0.302 166 S C -0.556 174.213 174.600 0.281 0.000 1.096 166 S CA -0.277 58.133 58.200 0.350 0.000 0.953 166 S CB 2.212 65.553 63.200 0.235 0.000 1.107 166 S HN 1.886 nan 8.310 nan 0.000 0.503 167 F N 1.912 121.825 119.950 -0.062 0.000 2.539 167 F HA 0.629 5.489 4.527 0.556 0.000 0.318 167 F C -1.312 174.304 175.800 -0.306 0.000 1.135 167 F CA -0.680 57.092 58.000 -0.380 0.000 0.915 167 F CB 1.469 40.252 39.000 -0.362 0.000 1.176 167 F HN 0.893 nan 8.300 nan 0.000 0.440 168 D N 5.827 125.562 120.400 -1.108 0.000 2.592 168 D HA 0.622 5.597 4.640 0.558 0.000 0.263 168 D C -1.521 174.210 176.300 -0.948 0.000 1.132 168 D CA -0.604 52.883 54.000 -0.856 0.000 0.996 168 D CB 2.905 43.468 40.800 -0.396 0.000 1.442 168 D HN 0.762 nan 8.370 nan 0.000 0.486 169 I N -0.535 119.720 120.570 -0.526 0.000 2.739 169 I HA 0.523 5.028 4.170 0.558 0.000 0.287 169 I C -2.054 173.991 176.117 -0.120 0.000 1.558 169 I CA -0.208 60.888 61.300 -0.341 0.000 1.050 169 I CB 1.491 39.316 38.000 -0.291 0.000 1.432 169 I HN 0.835 nan 8.210 nan 0.000 0.432 170 A N 5.176 127.950 122.820 -0.077 0.000 2.486 170 A HA 0.971 5.626 4.320 0.558 0.000 0.289 170 A C -1.354 176.272 177.584 0.070 0.000 1.176 170 A CA -0.477 51.567 52.037 0.012 0.000 0.757 170 A CB 2.148 21.145 19.000 -0.006 0.000 1.337 170 A HN 0.609 nan 8.150 nan 0.000 0.423 171 Q N -0.310 119.553 119.800 0.105 0.000 2.378 171 Q HA 0.452 5.127 4.340 0.558 0.000 0.262 171 Q C -0.964 175.101 176.000 0.107 0.000 0.978 171 Q CA -0.318 55.576 55.803 0.153 0.000 0.918 171 Q CB 1.455 30.368 28.738 0.292 0.000 1.415 171 Q HN 0.865 nan 8.270 nan 0.000 0.409 172 R N 2.078 122.634 120.500 0.094 0.000 2.543 172 R HA 0.254 4.929 4.340 0.558 0.000 0.277 172 R C -0.478 175.869 176.300 0.079 0.000 1.074 172 R CA 0.630 56.770 56.100 0.067 0.000 1.076 172 R CB 0.413 30.749 30.300 0.060 0.000 0.993 172 R HN 0.756 nan 8.270 nan 0.000 0.459 173 D N 1.675 122.108 120.400 0.055 0.000 3.018 173 D HA -0.170 4.804 4.640 0.558 0.000 0.224 173 D C -0.066 176.273 176.300 0.066 0.000 1.185 173 D CA 1.954 55.988 54.000 0.058 0.000 0.858 173 D CB -0.963 39.882 40.800 0.075 0.000 1.112 173 D HN 0.772 nan 8.370 nan 0.000 0.415 174 G N 0.085 108.928 108.800 0.072 0.000 4.644 174 G HA2 0.277 4.572 3.960 0.558 0.000 0.307 174 G HA3 0.277 4.572 3.960 0.558 0.000 0.307 174 G C 0.783 175.716 174.900 0.055 0.000 1.331 174 G CA 0.242 45.387 45.100 0.075 0.000 1.059 174 G HN 0.188 nan 8.290 nan 0.000 0.590 175 D N 0.714 121.134 120.400 0.034 0.000 2.104 175 D HA -0.175 4.800 4.640 0.558 0.000 0.194 175 D C 2.260 178.571 176.300 0.017 0.000 0.994 175 D CA 0.929 54.944 54.000 0.024 0.000 0.830 175 D CB 0.132 40.938 40.800 0.010 0.000 0.959 175 D HN 0.217 nan 8.370 nan 0.000 0.452 176 I N 0.206 120.777 120.570 0.001 0.000 2.179 176 I HA -0.173 4.332 4.170 0.558 0.000 0.242 176 I C 2.419 178.509 176.117 -0.045 0.000 1.088 176 I CA 0.664 61.947 61.300 -0.028 0.000 1.357 176 I CB -1.043 36.931 38.000 -0.044 0.000 1.051 176 I HN 0.263 nan 8.210 nan 0.000 0.409 177 L N 1.046 122.252 121.223 -0.027 0.000 1.976 177 L HA -0.186 4.488 4.340 0.558 0.000 0.209 177 L C 2.419 179.306 176.870 0.029 0.000 1.071 177 L CA 1.866 56.683 54.840 -0.038 0.000 0.746 177 L CB -0.660 41.400 42.059 0.002 0.000 0.890 177 L HN 0.029 nan 8.230 nan 0.000 0.432 178 I N -0.509 120.112 120.570 0.086 0.000 2.194 178 I HA -0.293 4.212 4.170 0.558 0.000 0.246 178 I C 2.522 178.708 176.117 0.115 0.000 1.093 178 I CA 1.568 62.948 61.300 0.134 0.000 1.355 178 I CB -1.490 36.586 38.000 0.127 0.000 1.046 178 I HN 0.311 nan 8.210 nan 0.000 0.413 179 S N 0.972 116.712 115.700 0.066 0.000 2.368 179 S HA -0.104 4.701 4.470 0.558 0.000 0.224 179 S C 2.262 176.883 174.600 0.036 0.000 1.029 179 S CA 1.197 59.431 58.200 0.056 0.000 0.988 179 S CB -0.356 62.858 63.200 0.024 0.000 0.838 179 S HN 0.553 nan 8.310 nan 0.000 0.462 180 A N 1.672 124.481 122.820 -0.018 0.000 1.883 180 A HA -0.102 4.553 4.320 0.558 0.000 0.217 180 A C 2.093 179.691 177.584 0.022 0.000 1.186 180 A CA 1.373 53.361 52.037 -0.083 0.000 0.624 180 A CB -0.806 18.047 19.000 -0.246 0.000 0.822 180 A HN 0.469 nan 8.150 nan 0.000 0.444 181 I N -1.092 119.551 120.570 0.122 0.000 2.142 181 I HA -0.295 4.210 4.170 0.558 0.000 0.240 181 I C 2.704 178.910 176.117 0.148 0.000 1.078 181 I CA 1.842 63.276 61.300 0.223 0.000 1.343 181 I CB -0.382 37.779 38.000 0.268 0.000 1.046 181 I HN 0.421 nan 8.210 nan 0.000 0.405 182 R N 1.451 122.053 120.500 0.170 0.000 2.133 182 R HA -0.302 4.373 4.340 0.558 0.000 0.245 182 R C 2.333 178.655 176.300 0.035 0.000 1.137 182 R CA 2.399 58.610 56.100 0.186 0.000 0.947 182 R CB -0.289 30.139 30.300 0.212 0.000 0.865 182 R HN 0.255 nan 8.270 nan 0.000 0.437 183 K N -0.739 119.686 120.400 0.041 0.000 1.985 183 K HA -0.253 4.402 4.320 0.558 0.000 0.210 183 K C 2.110 178.692 176.600 -0.030 0.000 1.047 183 K CA 1.874 58.162 56.287 0.002 0.000 0.932 183 K CB -0.539 31.959 32.500 -0.002 0.000 0.716 183 K HN 0.212 nan 8.250 nan 0.000 0.439 184 Y N 1.020 121.257 120.300 -0.106 0.000 2.062 184 Y HA -0.269 4.619 4.550 0.564 0.000 0.273 184 Y C 1.514 177.290 175.900 -0.208 0.000 1.206 184 Y CA 1.791 59.834 58.100 -0.096 0.000 1.125 184 Y CB -0.173 38.312 38.460 0.040 0.000 0.951 184 Y HN 0.120 nan 8.280 nan 0.000 0.501 185 L N 0.213 121.258 121.223 -0.297 0.000 2.627 185 L HA 0.074 4.749 4.340 0.558 0.000 0.233 185 L C 1.039 177.523 176.870 -0.644 0.000 1.144 185 L CA 0.874 55.341 54.840 -0.622 0.000 0.892 185 L CB -1.326 40.072 42.059 -1.101 0.000 1.039 185 L HN 0.226 nan 8.230 nan 0.000 0.442 186 S N -1.008 114.464 115.700 -0.379 0.000 3.587 186 S HA -0.212 4.593 4.470 0.558 0.000 0.337 186 S C 0.505 175.087 174.600 -0.030 0.000 1.119 186 S CA 0.452 58.550 58.200 -0.171 0.000 0.976 186 S CB -2.233 60.902 63.200 -0.108 0.000 0.922 186 S HN 0.346 nan 8.310 nan 0.000 0.503 187 F N 0.813 120.810 119.950 0.079 0.000 2.403 187 F HA 0.388 5.248 4.527 0.556 0.000 0.320 187 F C 1.885 177.731 175.800 0.077 0.000 1.176 187 F CA 0.082 58.139 58.000 0.096 0.000 1.206 187 F CB 0.718 39.794 39.000 0.126 0.000 1.235 187 F HN 0.202 nan 8.300 nan 0.000 0.565 188 T N -3.496 111.235 114.554 0.294 0.000 3.144 188 T HA 0.097 4.781 4.350 0.558 0.000 0.290 188 T C 0.285 175.071 174.700 0.144 0.000 0.966 188 T CA -0.232 61.973 62.100 0.175 0.000 0.907 188 T CB -0.294 68.650 68.868 0.127 0.000 1.152 188 T HN 0.427 nan 8.240 nan 0.000 0.532 189 T N 2.928 117.574 114.554 0.153 0.000 2.903 189 T HA 0.184 4.869 4.350 0.558 0.000 0.314 189 T C 0.069 174.834 174.700 0.108 0.000 1.078 189 T CA -0.043 62.119 62.100 0.103 0.000 1.114 189 T CB 0.593 69.498 68.868 0.061 0.000 0.987 189 T HN 0.307 nan 8.240 nan 0.000 0.548 190 K N 3.109 123.564 120.400 0.092 0.000 2.312 190 K HA 0.249 4.904 4.320 0.558 0.000 0.287 190 K C -0.560 176.110 176.600 0.116 0.000 1.062 190 K CA -0.536 55.810 56.287 0.098 0.000 0.934 190 K CB 0.406 32.960 32.500 0.090 0.000 1.027 190 K HN 0.316 nan 8.250 nan 0.000 0.478 191 V N 5.817 125.799 119.914 0.113 0.000 2.540 191 V HA -0.098 4.356 4.120 0.558 0.000 0.297 191 V C -0.212 175.965 176.094 0.139 0.000 1.024 191 V CA 0.039 62.410 62.300 0.117 0.000 1.105 191 V CB -0.349 31.528 31.823 0.089 0.000 0.938 191 V HN 0.611 nan 8.190 nan 0.000 0.482 192 Y N 6.012 126.327 120.300 0.024 0.000 2.328 192 Y HA 0.534 5.420 4.550 0.559 0.000 0.337 192 Y C -0.311 175.598 175.900 0.016 0.000 1.008 192 Y CA -0.905 57.205 58.100 0.017 0.000 1.129 192 Y CB 1.089 39.554 38.460 0.009 0.000 1.185 192 Y HN 0.529 nan 8.280 nan 0.000 0.476 193 L N 7.634 128.432 121.223 -0.708 0.000 2.260 193 L HA 0.205 4.880 4.340 0.558 0.000 0.289 193 L C -0.041 176.174 176.870 -1.091 0.000 1.057 193 L CA -0.541 53.919 54.840 -0.634 0.000 0.811 193 L CB 0.380 42.254 42.059 -0.308 0.000 1.184 193 L HN 0.838 nan 8.230 nan 0.000 0.429 194 D N 3.020 122.994 120.400 -0.710 0.000 2.403 194 D HA -0.025 4.949 4.640 0.558 0.000 0.278 194 D C 0.936 177.162 176.300 -0.124 0.000 1.230 194 D CA -0.342 53.455 54.000 -0.337 0.000 1.062 194 D CB 0.618 41.434 40.800 0.027 0.000 1.119 194 D HN 0.172 nan 8.370 nan 0.000 0.557 195 K N -1.198 119.206 120.400 0.005 0.000 2.103 195 K HA -0.054 4.601 4.320 0.558 0.000 0.207 195 K C 0.729 177.320 176.600 -0.015 0.000 1.048 195 K CA 1.447 57.739 56.287 0.008 0.000 0.930 195 K CB -0.314 32.203 32.500 0.030 0.000 0.716 195 K HN 0.523 nan 8.250 nan 0.000 0.444 196 T N -0.449 114.093 114.554 -0.020 0.000 2.924 196 T HA 0.079 4.764 4.350 0.558 0.000 0.301 196 T C 0.488 175.163 174.700 -0.041 0.000 1.120 196 T CA -0.664 61.424 62.100 -0.020 0.000 0.940 196 T CB 0.212 69.076 68.868 -0.007 0.000 1.591 196 T HN -0.025 nan 8.240 nan 0.000 0.578 197 N N 0.419 119.104 118.700 -0.026 0.000 2.376 197 N HA 0.152 5.227 4.740 0.558 0.000 0.249 197 N C -1.070 174.424 175.510 -0.028 0.000 1.140 197 N CA -0.268 52.763 53.050 -0.032 0.000 0.870 197 N CB -0.674 37.808 38.487 -0.008 0.000 1.124 197 N HN 0.444 nan 8.380 nan 0.000 0.505 198 C N 1.081 120.357 119.300 -0.040 0.000 2.349 198 C HA 0.409 5.203 4.460 0.558 0.000 0.348 198 C C 0.279 175.241 174.990 -0.047 0.000 1.223 198 C CA -0.445 58.561 59.018 -0.020 0.000 1.746 198 C CB -1.449 26.289 27.740 -0.002 0.000 2.360 198 C HN 0.345 nan 8.230 nan 0.000 0.533 199 S N 6.062 121.756 115.700 -0.009 0.000 2.448 199 S HA 0.261 5.066 4.470 0.558 0.000 0.279 199 S C -0.313 174.312 174.600 0.042 0.000 1.195 199 S CA -0.133 58.067 58.200 -0.001 0.000 1.051 199 S CB 0.255 63.473 63.200 0.030 0.000 0.948 199 S HN 0.727 nan 8.310 nan 0.000 0.493 200 K N 2.322 122.763 120.400 0.068 0.000 2.206 200 K HA 0.501 5.156 4.320 0.558 0.000 0.264 200 K C -1.024 175.625 176.600 0.082 0.000 0.967 200 K CA -0.818 55.521 56.287 0.086 0.000 0.844 200 K CB 1.329 33.923 32.500 0.157 0.000 1.099 200 K HN 0.300 nan 8.250 nan 0.000 0.441 201 L N 2.889 124.129 121.223 0.028 0.000 2.346 201 L HA 0.524 5.199 4.340 0.558 0.000 0.276 201 L C -1.119 175.700 176.870 -0.085 0.000 1.006 201 L CA -0.132 54.724 54.840 0.028 0.000 0.817 201 L CB 1.272 43.388 42.059 0.095 0.000 1.272 201 L HN 0.650 nan 8.230 nan 0.000 0.421 202 K N 4.069 124.416 120.400 -0.089 0.000 2.542 202 K HA 0.750 5.405 4.320 0.558 0.000 0.259 202 K C -1.985 174.526 176.600 -0.148 0.000 0.932 202 K CA -0.660 55.538 56.287 -0.148 0.000 0.820 202 K CB 2.132 34.585 32.500 -0.079 0.000 1.345 202 K HN 0.533 nan 8.250 nan 0.000 0.432 203 V N -0.702 119.113 119.914 -0.165 0.000 3.078 203 V HA 0.648 5.103 4.120 0.558 0.000 0.311 203 V C -0.273 175.846 176.094 0.042 0.000 1.138 203 V CA -0.559 61.661 62.300 -0.135 0.000 1.007 203 V CB 1.743 33.310 31.823 -0.427 0.000 1.045 203 V HN 0.899 nan 8.190 nan 0.000 0.432 204 T N -0.074 114.536 114.554 0.093 0.000 3.029 204 T HA 0.180 4.865 4.350 0.558 0.000 0.256 204 T C 0.856 175.686 174.700 0.216 0.000 0.914 204 T CA 0.723 62.926 62.100 0.173 0.000 0.880 204 T CB 0.196 69.149 68.868 0.142 0.000 1.246 204 T HN 1.236 nan 8.240 nan 0.000 0.523 205 S N 1.488 117.283 115.700 0.157 0.000 2.566 205 S HA 0.118 4.923 4.470 0.558 0.000 0.280 205 S C 1.612 176.322 174.600 0.183 0.000 1.343 205 S CA -0.461 57.819 58.200 0.134 0.000 1.036 205 S CB 0.679 63.949 63.200 0.117 0.000 0.866 205 S HN 0.038 nan 8.310 nan 0.000 0.526 206 V N 2.867 122.814 119.914 0.056 0.000 2.515 206 V HA -0.102 4.353 4.120 0.558 0.000 0.250 206 V C 2.875 179.057 176.094 0.147 0.000 1.058 206 V CA 2.097 64.421 62.300 0.040 0.000 1.064 206 V CB -1.043 30.705 31.823 -0.125 0.000 0.675 206 V HN 0.916 nan 8.190 nan 0.000 0.461 207 R N -0.207 120.371 120.500 0.129 0.000 2.093 207 R HA -0.092 4.583 4.340 0.558 0.000 0.224 207 R C 2.542 178.979 176.300 0.229 0.000 1.101 207 R CA 1.490 57.681 56.100 0.151 0.000 0.979 207 R CB -0.150 30.222 30.300 0.121 0.000 0.877 207 R HN 0.513 nan 8.270 nan 0.000 0.441 208 S N 0.212 116.073 115.700 0.269 0.000 2.348 208 S HA -0.122 4.683 4.470 0.558 0.000 0.221 208 S C 2.004 176.852 174.600 0.415 0.000 1.033 208 S CA 1.421 59.857 58.200 0.394 0.000 1.010 208 S CB -0.291 63.036 63.200 0.212 0.000 0.891 208 S HN 0.109 nan 8.310 nan 0.000 0.442 209 V N 1.991 122.125 119.914 0.366 0.000 2.282 209 V HA -0.258 4.197 4.120 0.558 0.000 0.249 209 V C 2.490 178.802 176.094 0.364 0.000 1.057 209 V CA 2.224 64.783 62.300 0.432 0.000 1.032 209 V CB -0.719 31.347 31.823 0.405 0.000 0.645 209 V HN 0.566 nan 8.190 nan 0.000 0.447 210 E N 0.072 120.444 120.200 0.287 0.000 2.171 210 E HA -0.293 4.392 4.350 0.558 0.000 0.197 210 E C 1.968 178.698 176.600 0.218 0.000 0.997 210 E CA 1.986 58.518 56.400 0.219 0.000 0.810 210 E CB -0.203 29.596 29.700 0.164 0.000 0.738 210 E HN 0.770 nan 8.360 nan 0.000 0.467 211 N N -0.276 118.576 118.700 0.254 0.000 2.171 211 N HA -0.111 4.964 4.740 0.558 0.000 0.184 211 N C 1.865 177.511 175.510 0.226 0.000 1.021 211 N CA 1.107 54.285 53.050 0.214 0.000 0.854 211 N CB 0.021 38.630 38.487 0.204 0.000 0.994 211 N HN 0.205 nan 8.380 nan 0.000 0.426 212 I N 1.431 122.164 120.570 0.272 0.000 2.179 212 I HA -0.229 4.276 4.170 0.558 0.000 0.242 212 I C 2.117 178.368 176.117 0.224 0.000 1.088 212 I CA 1.278 62.679 61.300 0.169 0.000 1.357 212 I CB -1.554 36.364 38.000 -0.137 0.000 1.051 212 I HN 0.155 nan 8.210 nan 0.000 0.409 213 I N 1.264 121.996 120.570 0.270 0.000 2.145 213 I HA -0.328 4.177 4.170 0.558 0.000 0.244 213 I C 2.632 178.865 176.117 0.194 0.000 1.075 213 I CA 1.839 63.319 61.300 0.299 0.000 1.332 213 I CB -0.862 37.321 38.000 0.306 0.000 1.033 213 I HN 0.338 nan 8.210 nan 0.000 0.410 214 K N 0.255 120.755 120.400 0.167 0.000 2.062 214 K HA -0.170 4.485 4.320 0.558 0.000 0.205 214 K C 2.157 178.812 176.600 0.092 0.000 1.051 214 K CA 1.275 57.626 56.287 0.106 0.000 0.941 214 K CB -0.312 32.246 32.500 0.098 0.000 0.719 214 K HN 0.180 nan 8.250 nan 0.000 0.440 215 F N 2.121 122.083 119.950 0.020 0.000 2.095 215 F HA -0.200 4.660 4.527 0.555 0.000 0.298 215 F C 1.666 177.459 175.800 -0.012 0.000 1.104 215 F CA 1.385 59.396 58.000 0.018 0.000 1.232 215 F CB -0.312 38.715 39.000 0.046 0.000 0.987 215 F HN -0.107 nan 8.300 nan 0.000 0.475 216 L N -0.035 121.041 121.223 -0.246 0.000 2.027 216 L HA -0.211 4.464 4.340 0.558 0.000 0.206 216 L C 2.663 179.226 176.870 -0.512 0.000 1.074 216 L CA 1.306 55.908 54.840 -0.397 0.000 0.745 216 L CB -0.966 41.139 42.059 0.077 0.000 0.898 216 L HN 0.223 nan 8.230 nan 0.000 0.433 217 Q N 0.229 119.904 119.800 -0.209 0.000 2.170 217 Q HA -0.166 4.509 4.340 0.558 0.000 0.203 217 Q C 0.892 176.752 176.000 -0.234 0.000 0.976 217 Q CA 1.366 57.063 55.803 -0.176 0.000 0.858 217 Q CB -0.288 28.425 28.738 -0.042 0.000 0.907 217 Q HN 0.633 nan 8.270 nan 0.000 0.433 218 N N -0.351 118.208 118.700 -0.236 0.000 2.273 218 N HA 0.267 5.342 4.740 0.558 0.000 0.231 218 N C -0.703 174.643 175.510 -0.274 0.000 1.134 218 N CA -0.292 52.640 53.050 -0.197 0.000 0.856 218 N CB 0.929 39.361 38.487 -0.092 0.000 1.068 218 N HN 0.061 nan 8.380 nan 0.000 0.510 219 A N 1.314 123.841 122.820 -0.488 0.000 2.316 219 A HA 0.354 5.009 4.320 0.558 0.000 0.284 219 A C -1.049 176.345 177.584 -0.316 0.000 1.115 219 A CA -1.317 50.410 52.037 -0.515 0.000 0.812 219 A CB 0.474 18.944 19.000 -0.884 0.000 1.064 219 A HN 0.043 nan 8.150 nan 0.000 0.489 220 P HA -0.112 nan 4.420 nan 0.000 0.217 220 P C 0.542 177.772 177.300 -0.118 0.000 1.148 220 P CA 2.192 65.234 63.100 -0.096 0.000 0.828 220 P CB -0.429 31.262 31.700 -0.014 0.000 0.783 221 V N -4.961 114.868 119.914 -0.143 0.000 3.119 221 V HA 0.651 5.105 4.120 0.558 0.000 0.311 221 V C -0.591 175.434 176.094 -0.114 0.000 1.259 221 V CA -1.351 60.870 62.300 -0.132 0.000 1.067 221 V CB 2.088 33.838 31.823 -0.122 0.000 1.123 221 V HN -0.268 nan 8.190 nan 0.000 0.463 222 K N 0.610 121.005 120.400 -0.008 0.000 2.426 222 K HA 0.641 5.296 4.320 0.558 0.000 0.251 222 K C -1.395 175.196 176.600 -0.014 0.000 0.941 222 K CA -0.813 55.818 56.287 0.573 0.000 0.808 222 K CB 2.469 35.192 32.500 0.370 0.000 1.265 222 K HN 0.626 nan 8.250 nan 0.000 0.432 223 L N 3.867 124.877 121.223 -0.355 0.000 2.455 223 L HA 0.055 4.730 4.340 0.558 0.000 0.272 223 L C 0.724 177.404 176.870 -0.316 0.000 1.174 223 L CA 0.059 54.591 54.840 -0.513 0.000 0.869 223 L CB -0.088 41.443 42.059 -0.880 0.000 1.130 223 L HN 0.575 nan 8.230 nan 0.000 0.474 224 L N 0.358 121.483 121.223 -0.163 0.000 3.259 224 L HA 0.524 5.198 4.340 0.558 0.000 0.292 224 L C 0.593 177.433 176.870 -0.050 0.000 1.219 224 L CA -0.231 54.545 54.840 -0.106 0.000 1.035 224 L CB -0.003 41.987 42.059 -0.114 0.000 1.424 224 L HN 0.517 nan 8.230 nan 0.000 0.603 225 G N 0.094 108.873 108.800 -0.035 0.000 2.890 225 G HA2 0.132 4.427 3.960 0.558 0.000 0.189 225 G HA3 0.132 4.427 3.960 0.558 0.000 0.189 225 G C 0.196 175.081 174.900 -0.024 0.000 1.342 225 G CA 0.159 45.246 45.100 -0.022 0.000 1.026 225 G HN 0.071 nan 8.290 nan 0.000 0.579 226 N N -0.710 117.980 118.700 -0.018 0.000 2.120 226 N HA -0.132 4.943 4.740 0.558 0.000 0.188 226 N C 1.963 177.477 175.510 0.007 0.000 1.024 226 N CA 1.579 54.625 53.050 -0.007 0.000 0.852 226 N CB -0.049 38.432 38.487 -0.009 0.000 1.003 226 N HN 0.293 nan 8.380 nan 0.000 0.424 227 K N 1.181 121.585 120.400 0.007 0.000 2.152 227 K HA -0.171 4.484 4.320 0.558 0.000 0.206 227 K C 1.756 178.389 176.600 0.054 0.000 1.048 227 K CA 1.243 57.564 56.287 0.057 0.000 0.933 227 K CB -0.277 32.251 32.500 0.047 0.000 0.721 227 K HN 0.209 nan 8.250 nan 0.000 0.447 228 K N 0.233 120.619 120.400 -0.023 0.000 2.026 228 K HA -0.130 4.525 4.320 0.558 0.000 0.208 228 K C 1.870 178.463 176.600 -0.011 0.000 1.048 228 K CA 1.520 57.769 56.287 -0.064 0.000 0.929 228 K CB -0.588 31.843 32.500 -0.116 0.000 0.713 228 K HN 0.164 nan 8.250 nan 0.000 0.439 229 L N 1.280 122.499 121.223 -0.007 0.000 2.083 229 L HA -0.105 4.570 4.340 0.558 0.000 0.209 229 L C 2.076 178.959 176.870 0.022 0.000 1.083 229 L CA 1.737 56.575 54.840 -0.003 0.000 0.752 229 L CB -0.763 41.297 42.059 0.001 0.000 0.899 229 L HN 0.364 nan 8.230 nan 0.000 0.433 230 Q N -1.605 118.231 119.800 0.060 0.000 2.135 230 Q HA -0.261 4.414 4.340 0.558 0.000 0.204 230 Q C 2.138 178.211 176.000 0.122 0.000 0.981 230 Q CA 2.030 57.900 55.803 0.112 0.000 0.856 230 Q CB -0.401 28.436 28.738 0.165 0.000 0.902 230 Q HN 0.641 nan 8.270 nan 0.000 0.425 231 Y N 1.037 121.229 120.300 -0.179 0.000 2.220 231 Y HA -0.118 4.768 4.550 0.560 0.000 0.291 231 Y C 1.806 177.622 175.900 -0.139 0.000 1.129 231 Y CA 0.945 58.762 58.100 -0.472 0.000 1.161 231 Y CB -0.364 37.636 38.460 -0.767 0.000 0.997 231 Y HN 0.000 nan 8.280 nan 0.000 0.522 232 L N -0.531 120.558 121.223 -0.223 0.000 2.046 232 L HA -0.252 4.422 4.340 0.558 0.000 0.208 232 L C 2.409 179.196 176.870 -0.139 0.000 1.077 232 L CA 1.262 55.945 54.840 -0.261 0.000 0.747 232 L CB -0.634 41.335 42.059 -0.150 0.000 0.896 232 L HN 0.251 nan 8.230 nan 0.000 0.432 233 L N -2.168 119.035 121.223 -0.032 0.000 2.141 233 L HA -0.212 4.463 4.340 0.558 0.000 0.209 233 L C 2.366 179.273 176.870 0.062 0.000 1.094 233 L CA 1.026 55.873 54.840 0.012 0.000 0.763 233 L CB -0.618 41.470 42.059 0.049 0.000 0.908 233 L HN 0.403 nan 8.230 nan 0.000 0.437 234 W N 1.053 122.291 121.300 -0.102 0.000 2.348 234 W HA -0.214 4.784 4.660 0.562 0.000 0.324 234 W C 2.297 178.728 176.519 -0.147 0.000 1.209 234 W CA 1.100 58.405 57.345 -0.067 0.000 1.275 234 W CB -0.637 28.835 29.460 0.020 0.000 1.175 234 W HN -0.095 nan 8.180 nan 0.000 0.461 235 L N 1.655 122.816 121.223 -0.103 0.000 2.077 235 L HA -0.379 4.296 4.340 0.558 0.000 0.231 235 L C 2.678 179.393 176.870 -0.259 0.000 1.100 235 L CA 3.055 57.721 54.840 -0.290 0.000 0.819 235 L CB -1.884 39.951 42.059 -0.373 0.000 0.913 235 L HN 0.267 nan 8.230 nan 0.000 0.446 236 K N -0.564 119.727 120.400 -0.181 0.000 2.015 236 K HA -0.287 4.368 4.320 0.558 0.000 0.216 236 K C 1.883 178.388 176.600 -0.159 0.000 1.052 236 K CA 2.376 58.578 56.287 -0.141 0.000 0.937 236 K CB -0.513 31.931 32.500 -0.093 0.000 0.719 236 K HN 0.496 nan 8.250 nan 0.000 0.446 237 Q N 0.127 119.826 119.800 -0.170 0.000 2.364 237 Q HA -0.104 4.571 4.340 0.558 0.000 0.209 237 Q C 1.920 177.752 176.000 -0.281 0.000 0.977 237 Q CA 0.725 56.416 55.803 -0.187 0.000 0.885 237 Q CB -0.054 28.587 28.738 -0.161 0.000 0.941 237 Q HN 0.256 nan 8.270 nan 0.000 0.464 238 L N 0.150 121.136 121.223 -0.395 0.000 2.465 238 L HA -0.081 4.594 4.340 0.558 0.000 0.224 238 L C 1.641 178.373 176.870 -0.230 0.000 1.145 238 L CA 1.452 56.012 54.840 -0.466 0.000 0.834 238 L CB -0.025 41.660 42.059 -0.624 0.000 0.944 238 L HN -0.002 nan 8.230 nan 0.000 0.451 239 R N -1.315 119.083 120.500 -0.170 0.000 2.173 239 R HA 0.045 4.720 4.340 0.558 0.000 0.208 239 R C 1.670 177.928 176.300 -0.070 0.000 1.035 239 R CA 0.388 56.429 56.100 -0.099 0.000 1.004 239 R CB -0.020 30.227 30.300 -0.088 0.000 0.917 239 R HN 0.015 nan 8.270 nan 0.000 0.462 240 K N 0.428 120.779 120.400 -0.082 0.000 2.459 240 K HA 0.128 4.782 4.320 0.558 0.000 0.193 240 K C 0.129 176.701 176.600 -0.046 0.000 1.030 240 K CA 0.508 56.761 56.287 -0.057 0.000 1.026 240 K CB 0.307 32.772 32.500 -0.059 0.000 0.809 240 K HN 0.205 nan 8.250 nan 0.000 0.504 241 I N 2.113 122.654 120.570 -0.048 0.000 2.307 241 I HA -0.018 4.487 4.170 0.558 0.000 0.287 241 I C 1.448 177.597 176.117 0.054 0.000 1.054 241 I CA -0.306 60.998 61.300 0.006 0.000 1.218 241 I CB 1.314 39.352 38.000 0.063 0.000 1.398 241 I HN -0.012 nan 8.210 nan 0.000 0.475 242 S N 7.016 122.724 115.700 0.014 0.000 2.377 242 S HA -0.317 4.488 4.470 0.558 0.000 0.224 242 S C 2.062 176.651 174.600 -0.019 0.000 1.042 242 S CA 1.680 59.882 58.200 0.003 0.000 1.086 242 S CB -0.550 62.650 63.200 -0.000 0.000 0.995 242 S HN 0.805 nan 8.310 nan 0.000 0.428 243 R N 0.931 121.385 120.500 -0.077 0.000 2.178 243 R HA -0.242 4.432 4.340 0.558 0.000 0.257 243 R C 1.970 178.122 176.300 -0.247 0.000 1.163 243 R CA 2.148 58.134 56.100 -0.189 0.000 0.981 243 R CB -1.085 29.027 30.300 -0.314 0.000 0.878 243 R HN 0.566 nan 8.270 nan 0.000 0.454 244 Y N 1.241 121.497 120.300 -0.073 0.000 2.201 244 Y HA 0.069 4.954 4.550 0.558 0.000 0.292 244 Y C 2.934 178.792 175.900 -0.070 0.000 1.119 244 Y CA 1.341 59.392 58.100 -0.082 0.000 1.127 244 Y CB -0.276 38.097 38.460 -0.146 0.000 1.019 244 Y HN 0.048 nan 8.280 nan 0.000 0.514 245 S N 0.355 116.109 115.700 0.090 0.000 2.353 245 S HA -0.228 4.577 4.470 0.558 0.000 0.222 245 S C 1.587 176.194 174.600 0.011 0.000 1.035 245 S CA 1.828 60.044 58.200 0.025 0.000 1.025 245 S CB -0.565 62.636 63.200 0.002 0.000 0.902 245 S HN 0.601 nan 8.310 nan 0.000 0.440 246 E N 0.380 120.582 120.200 0.003 0.000 2.533 246 E HA -0.007 4.678 4.350 0.558 0.000 0.201 246 E C 0.992 177.591 176.600 -0.001 0.000 1.097 246 E CA 0.565 56.964 56.400 -0.003 0.000 0.887 246 E CB -0.009 29.686 29.700 -0.009 0.000 0.855 246 E HN 0.115 nan 8.360 nan 0.000 0.540 247 K N 0.497 120.902 120.400 0.009 0.000 2.483 247 K HA 0.400 5.055 4.320 0.558 0.000 0.206 247 K C -0.714 175.908 176.600 0.037 0.000 1.086 247 K CA -0.101 56.194 56.287 0.015 0.000 1.052 247 K CB 0.706 33.203 32.500 -0.005 0.000 0.904 247 K HN 0.084 nan 8.250 nan 0.000 0.557 248 I N -0.526 120.068 120.570 0.039 0.000 3.099 248 I HA 0.214 4.719 4.170 0.558 0.000 0.308 248 I C -0.741 175.391 176.117 0.026 0.000 1.405 248 I CA -1.057 60.270 61.300 0.045 0.000 0.953 248 I CB 2.072 40.117 38.000 0.074 0.000 1.324 248 I HN -0.314 nan 8.210 nan 0.000 0.495 249 K N 1.512 121.928 120.400 0.027 0.000 2.168 249 K HA 0.750 5.404 4.320 0.558 0.000 0.239 249 K C -0.443 176.163 176.600 0.010 0.000 0.999 249 K CA -0.351 55.943 56.287 0.012 0.000 0.900 249 K CB 2.091 34.599 32.500 0.013 0.000 1.111 249 K HN 0.466 nan 8.250 nan 0.000 0.452 250 I N -0.682 119.883 120.570 -0.008 0.000 3.912 250 I HA 0.020 4.524 4.170 0.558 0.000 0.272 250 I C -2.313 173.781 176.117 -0.038 0.000 1.082 250 I CA -0.297 60.993 61.300 -0.017 0.000 1.353 250 I CB 0.284 38.251 38.000 -0.055 0.000 1.892 250 I HN 0.449 nan 8.210 nan 0.000 0.394 251 P HA 0.512 nan 4.420 nan 0.000 0.301 251 P C -0.424 176.844 177.300 -0.052 0.000 1.385 251 P CA -0.038 63.019 63.100 -0.071 0.000 0.902 251 P CB 2.337 33.974 31.700 -0.104 0.000 0.965 252 S N 2.312 117.987 115.700 -0.043 0.000 2.761 252 S HA 0.230 5.035 4.470 0.558 0.000 0.273 252 S C -0.006 174.581 174.600 -0.021 0.000 1.073 252 S CA 0.099 58.281 58.200 -0.030 0.000 1.048 252 S CB 0.143 63.330 63.200 -0.021 0.000 0.955 252 S HN 0.533 nan 8.310 nan 0.000 0.500 253 N N -0.974 117.722 118.700 -0.007 0.000 4.574 253 N HA 0.311 5.386 4.740 0.558 0.000 0.208 253 N C -1.861 173.753 175.510 0.174 0.000 1.237 253 N CA -0.199 52.874 53.050 0.038 0.000 0.836 253 N CB 0.866 39.380 38.487 0.045 0.000 1.504 253 N HN 0.109 nan 8.380 nan 0.000 0.492 254 Y N 0.000 120.311 120.300 0.018 0.000 2.660 254 Y HA 0.000 4.884 4.550 0.556 0.000 0.201 254 Y CA 0.000 58.161 58.100 0.101 0.000 1.940 254 Y CB 0.000 38.518 38.460 0.096 0.000 1.050 254 Y HN 0.000 nan 8.280 nan 0.000 0.758