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 1oew_1_A DATA FIRST_RESID 1 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVXQTIYTP SKSTTAKLLS GATWSISYGD GSSSSGDVYT DTVSVGGLTV DATA SEQUENCE TGQAVESAKK VSSSFTEDST IDGLLGLAFS TLNTVSPTQQ KTFFDNAKAS DATA SEQUENCE LDSPVFTADL GYHAPGTYNF GFIDTTAYTG SITYTAVSTK QGFWEWTSTG DATA SEQUENCE YAVGSGTFKS TSIDGIADTG TTLLYLPATV VSAYWAQVSG AKSSSSVGGY DATA SEQUENCE VFPcSATLPS FTFGVGSARI VIPGDYIDFG PISTGSSScF GGIQSSAGIG DATA SEQUENCE INIFGDVALK AAFVVFNGAT TPTLGFASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.688 174.600 0.147 0.000 1.055 1 S CA 0.000 58.252 58.200 0.086 0.000 1.107 1 S CB 0.000 63.241 63.200 0.068 0.000 0.593 2 T N -1.374 113.278 114.554 0.164 0.000 2.841 2 T HA 0.917 5.253 4.350 -0.023 0.000 0.296 2 T C -0.271 174.607 174.700 0.298 0.000 1.166 2 T CA -0.519 61.754 62.100 0.288 0.000 1.007 2 T CB 1.800 70.814 68.868 0.243 0.000 1.253 2 T HN 1.174 nan 8.240 nan 0.000 0.511 3 G N -0.584 108.492 108.800 0.461 0.000 2.612 3 G HA2 0.626 4.572 3.960 -0.023 0.000 0.298 3 G HA3 0.626 4.572 3.960 -0.023 0.000 0.298 3 G C -1.427 173.799 174.900 0.544 0.000 1.336 3 G CA -0.792 44.562 45.100 0.423 0.000 0.953 3 G HN 0.968 nan 8.290 nan 0.000 0.482 4 S N -0.770 115.173 115.700 0.404 0.000 2.720 4 S HA 0.746 5.202 4.470 -0.023 0.000 0.278 4 S C -0.496 174.257 174.600 0.254 0.000 1.172 4 S CA 0.009 58.434 58.200 0.375 0.000 1.019 4 S CB 0.859 64.293 63.200 0.389 0.000 1.049 4 S HN 1.724 nan 8.310 nan 0.000 0.483 5 A N 3.447 126.409 122.820 0.237 0.000 2.386 5 A HA 0.803 5.109 4.320 -0.023 0.000 0.311 5 A C -0.105 177.533 177.584 0.090 0.000 1.068 5 A CA -0.665 51.458 52.037 0.142 0.000 0.743 5 A CB 1.484 20.557 19.000 0.120 0.000 1.258 5 A HN 0.645 nan 8.150 nan 0.000 0.429 6 T N 1.731 116.310 114.554 0.042 0.000 2.832 6 T HA 0.467 4.803 4.350 -0.023 0.000 0.296 6 T C 0.183 174.876 174.700 -0.012 0.000 0.968 6 T CA 0.412 62.523 62.100 0.018 0.000 1.107 6 T CB 0.775 69.654 68.868 0.018 0.000 0.916 6 T HN 0.686 nan 8.240 nan 0.000 0.517 7 T N 2.931 117.481 114.554 -0.007 0.000 2.797 7 T HA 0.561 4.897 4.350 -0.023 0.000 0.279 7 T C -0.611 174.143 174.700 0.089 0.000 0.991 7 T CA -0.488 61.622 62.100 0.016 0.000 0.979 7 T CB 0.722 69.612 68.868 0.036 0.000 0.943 7 T HN 0.565 nan 8.240 nan 0.000 0.444 8 T N 7.234 121.848 114.554 0.099 0.000 2.861 8 T HA 0.561 4.897 4.350 -0.023 0.000 0.287 8 T C -2.738 171.958 174.700 -0.008 0.000 1.003 8 T CA -1.258 60.881 62.100 0.065 0.000 0.977 8 T CB 1.759 70.627 68.868 0.001 0.000 0.996 8 T HN 0.387 nan 8.240 nan 0.000 0.448 9 P HA 0.165 nan 4.420 nan 0.000 0.268 9 P C 1.099 178.258 177.300 -0.235 0.000 1.205 9 P CA -0.309 62.516 63.100 -0.459 0.000 0.771 9 P CB 0.310 31.754 31.700 -0.426 0.000 0.858 10 I N -0.555 119.880 120.570 -0.225 0.000 2.928 10 I HA 0.027 4.184 4.170 -0.023 0.000 0.266 10 I C 0.105 176.164 176.117 -0.095 0.000 1.234 10 I CA 0.818 62.047 61.300 -0.118 0.000 1.483 10 I CB -0.441 37.512 38.000 -0.079 0.000 1.097 10 I HN 0.216 nan 8.210 nan 0.000 0.455 11 D N -0.411 119.921 120.400 -0.113 0.000 2.692 11 D HA 0.106 4.733 4.640 -0.023 0.000 0.303 11 D C 0.575 176.827 176.300 -0.081 0.000 1.278 11 D CA -0.020 53.933 54.000 -0.078 0.000 0.852 11 D CB 0.733 41.502 40.800 -0.051 0.000 1.375 11 D HN -0.066 nan 8.370 nan 0.000 0.453 12 S N -0.893 114.767 115.700 -0.067 0.000 2.474 12 S HA -0.039 4.417 4.470 -0.023 0.000 0.235 12 S C 1.444 176.024 174.600 -0.034 0.000 0.997 12 S CA 0.418 58.576 58.200 -0.071 0.000 0.949 12 S CB -0.575 62.559 63.200 -0.110 0.000 0.766 12 S HN 0.500 nan 8.310 nan 0.000 0.517 13 L N 0.615 121.796 121.223 -0.071 0.000 2.607 13 L HA 0.227 4.553 4.340 -0.023 0.000 0.228 13 L C -0.279 176.455 176.870 -0.227 0.000 1.123 13 L CA -0.011 54.716 54.840 -0.189 0.000 0.890 13 L CB -0.473 41.465 42.059 -0.201 0.000 1.103 13 L HN 0.113 nan 8.230 nan 0.000 0.468 14 D N 0.296 120.591 120.400 -0.175 0.000 2.746 14 D HA -0.209 4.417 4.640 -0.023 0.000 0.236 14 D C 0.754 177.069 176.300 0.025 0.000 1.129 14 D CA 0.723 54.576 54.000 -0.245 0.000 0.691 14 D CB -0.928 39.718 40.800 -0.256 0.000 1.077 14 D HN 0.315 nan 8.370 nan 0.000 0.432 15 D N -0.723 119.717 120.400 0.068 0.000 2.178 15 D HA 0.057 4.683 4.640 -0.023 0.000 0.201 15 D C 1.081 177.434 176.300 0.088 0.000 0.980 15 D CA 1.783 55.886 54.000 0.171 0.000 0.842 15 D CB 0.357 41.227 40.800 0.117 0.000 0.948 15 D HN 0.563 nan 8.370 nan 0.000 0.472 16 A N -1.118 121.674 122.820 -0.048 0.000 2.540 16 A HA 0.559 4.866 4.320 -0.023 0.000 0.291 16 A C -1.944 175.523 177.584 -0.195 0.000 1.083 16 A CA -0.718 51.337 52.037 0.029 0.000 0.650 16 A CB 0.664 19.708 19.000 0.073 0.000 1.292 16 A HN 0.024 nan 8.150 nan 0.000 0.435 17 Y N -0.322 120.007 120.300 0.048 0.000 2.462 17 Y HA 0.668 5.203 4.550 -0.024 0.000 0.346 17 Y C 0.275 176.170 175.900 -0.008 0.000 0.976 17 Y CA -0.645 57.467 58.100 0.021 0.000 1.044 17 Y CB 2.002 40.487 38.460 0.041 0.000 1.230 17 Y HN 0.749 nan 8.280 nan 0.000 0.455 18 I N -0.655 119.957 120.570 0.069 0.000 2.603 18 I HA 0.866 5.022 4.170 -0.023 0.000 0.300 18 I C -0.930 175.124 176.117 -0.105 0.000 1.017 18 I CA -0.666 60.618 61.300 -0.027 0.000 1.098 18 I CB 2.355 40.330 38.000 -0.042 0.000 1.279 18 I HN 0.448 nan 8.210 nan 0.000 0.437 19 T N 4.155 118.559 114.554 -0.251 0.000 2.916 19 T HA 0.484 4.820 4.350 -0.023 0.000 0.298 19 T C -2.782 171.776 174.700 -0.237 0.000 1.031 19 T CA -1.189 60.677 62.100 -0.389 0.000 0.993 19 T CB 1.978 70.174 68.868 -1.120 0.000 1.045 19 T HN 0.442 nan 8.240 nan 0.000 0.454 20 P HA 0.436 nan 4.420 nan 0.000 0.275 20 P C -1.113 176.147 177.300 -0.066 0.000 1.227 20 P CA -0.439 62.612 63.100 -0.082 0.000 0.781 20 P CB 0.615 32.283 31.700 -0.054 0.000 0.906 21 V N 3.549 123.423 119.914 -0.067 0.000 2.623 21 V HA 0.267 4.374 4.120 -0.023 0.000 0.304 21 V C -0.365 175.669 176.094 -0.101 0.000 1.054 21 V CA -0.632 61.607 62.300 -0.103 0.000 0.882 21 V CB 1.889 33.628 31.823 -0.140 0.000 1.002 21 V HN 0.351 nan 8.190 nan 0.000 0.424 22 Q N 4.045 123.787 119.800 -0.096 0.000 2.303 22 Q HA 0.673 4.999 4.340 -0.023 0.000 0.257 22 Q C -0.846 175.104 176.000 -0.084 0.000 0.941 22 Q CA 0.199 55.963 55.803 -0.065 0.000 0.931 22 Q CB 1.612 30.330 28.738 -0.033 0.000 1.215 22 Q HN 0.667 nan 8.270 nan 0.000 0.437 23 I N 2.001 122.523 120.570 -0.080 0.000 2.436 23 I HA 0.761 4.917 4.170 -0.023 0.000 0.289 23 I C 0.539 176.658 176.117 0.004 0.000 1.010 23 I CA -0.646 60.582 61.300 -0.120 0.000 1.098 23 I CB 1.660 39.465 38.000 -0.324 0.000 1.266 23 I HN 0.704 nan 8.210 nan 0.000 0.434 24 G N 4.245 113.063 108.800 0.030 0.000 2.728 24 G HA2 -0.127 3.819 3.960 -0.023 0.000 0.294 24 G HA3 -0.127 3.819 3.960 -0.023 0.000 0.294 24 G C -0.620 174.317 174.900 0.062 0.000 1.342 24 G CA -0.837 44.324 45.100 0.102 0.000 0.866 24 G HN 0.599 nan 8.290 nan 0.000 0.534 25 T N 2.888 117.478 114.554 0.060 0.000 2.890 25 T HA 0.632 4.968 4.350 -0.023 0.000 0.295 25 T C -2.516 172.202 174.700 0.030 0.000 0.993 25 T CA -0.550 61.572 62.100 0.038 0.000 0.979 25 T CB 2.244 71.132 68.868 0.033 0.000 0.967 25 T HN 0.548 nan 8.240 nan 0.000 0.441 26 P HA 0.304 nan 4.420 nan 0.000 0.270 26 P C -0.469 176.849 177.300 0.030 0.000 1.223 26 P CA -0.487 62.626 63.100 0.022 0.000 0.785 26 P CB 0.376 32.086 31.700 0.015 0.000 0.923 27 A N 2.253 125.087 122.820 0.024 0.000 2.511 27 A HA 0.056 4.362 4.320 -0.023 0.000 0.242 27 A C -0.010 177.591 177.584 0.029 0.000 1.069 27 A CA 0.221 52.273 52.037 0.024 0.000 0.763 27 A CB -0.516 18.491 19.000 0.010 0.000 1.001 27 A HN 0.515 nan 8.150 nan 0.000 0.498 28 Q N 1.435 121.261 119.800 0.044 0.000 2.347 28 Q HA 0.359 4.685 4.340 -0.023 0.000 0.262 28 Q C -0.796 175.215 176.000 0.018 0.000 0.980 28 Q CA -0.245 55.589 55.803 0.052 0.000 0.867 28 Q CB 1.656 30.469 28.738 0.125 0.000 1.242 28 Q HN 0.699 nan 8.270 nan 0.000 0.453 29 T N 3.695 118.252 114.554 0.004 0.000 2.743 29 T HA 0.427 4.763 4.350 -0.023 0.000 0.293 29 T C -0.578 174.110 174.700 -0.021 0.000 0.945 29 T CA -0.347 61.743 62.100 -0.017 0.000 1.030 29 T CB 0.250 69.108 68.868 -0.017 0.000 0.912 29 T HN 0.204 nan 8.240 nan 0.000 0.483 30 L N 3.892 125.090 121.223 -0.041 0.000 2.342 30 L HA 0.446 4.772 4.340 -0.023 0.000 0.271 30 L C 0.245 177.077 176.870 -0.064 0.000 1.008 30 L CA -0.503 54.308 54.840 -0.049 0.000 0.818 30 L CB 1.687 43.714 42.059 -0.053 0.000 1.296 30 L HN 0.558 nan 8.230 nan 0.000 0.427 31 N N 2.541 121.200 118.700 -0.068 0.000 2.439 31 N HA 0.575 5.301 4.740 -0.023 0.000 0.249 31 N C -1.256 174.208 175.510 -0.076 0.000 1.003 31 N CA -0.404 52.602 53.050 -0.072 0.000 0.942 31 N CB 0.808 39.255 38.487 -0.068 0.000 1.115 31 N HN 0.335 nan 8.380 nan 0.000 0.505 32 L N 0.820 122.008 121.223 -0.059 0.000 2.330 32 L HA 0.409 4.735 4.340 -0.023 0.000 0.271 32 L C -0.105 176.781 176.870 0.027 0.000 1.013 32 L CA -1.001 53.811 54.840 -0.046 0.000 0.816 32 L CB 1.429 43.461 42.059 -0.045 0.000 1.287 32 L HN 0.415 nan 8.230 nan 0.000 0.435 33 D N 1.921 122.327 120.400 0.011 0.000 2.365 33 D HA 0.201 4.827 4.640 -0.023 0.000 0.237 33 D C -0.641 175.753 176.300 0.158 0.000 1.190 33 D CA -0.065 53.980 54.000 0.076 0.000 0.867 33 D CB 0.274 41.101 40.800 0.044 0.000 1.050 33 D HN 0.156 nan 8.370 nan 0.000 0.491 34 F N 2.578 122.427 119.950 -0.169 0.000 2.472 34 F HA 0.093 4.606 4.527 -0.023 0.000 0.364 34 F C 0.957 176.659 175.800 -0.163 0.000 1.090 34 F CA -0.522 57.292 58.000 -0.309 0.000 1.188 34 F CB 0.826 39.389 39.000 -0.728 0.000 1.105 34 F HN 0.238 nan 8.300 nan 0.000 0.536 35 D N 2.934 123.329 120.400 -0.008 0.000 2.440 35 D HA 0.073 4.699 4.640 -0.023 0.000 0.252 35 D C 0.788 177.138 176.300 0.082 0.000 1.180 35 D CA -0.494 53.552 54.000 0.076 0.000 0.894 35 D CB 1.173 42.038 40.800 0.108 0.000 1.111 35 D HN 0.525 nan 8.370 nan 0.000 0.544 36 T N -0.079 114.532 114.554 0.094 0.000 3.163 36 T HA 0.103 4.439 4.350 -0.023 0.000 0.260 36 T C 1.467 176.413 174.700 0.411 0.000 1.156 36 T CA 0.421 62.622 62.100 0.170 0.000 1.072 36 T CB 0.075 68.923 68.868 -0.033 0.000 0.937 36 T HN 0.302 nan 8.240 nan 0.000 0.528 37 G N 0.662 109.684 108.800 0.369 0.000 3.233 37 G HA2 0.450 4.396 3.960 -0.023 0.000 0.234 37 G HA3 0.450 4.396 3.960 -0.023 0.000 0.234 37 G C 0.276 175.496 174.900 0.534 0.000 1.137 37 G CA 0.107 45.489 45.100 0.469 0.000 0.763 37 G HN 0.786 nan 8.290 nan 0.000 0.549 38 S N -1.946 113.999 115.700 0.409 0.000 2.688 38 S HA 0.658 5.114 4.470 -0.023 0.000 0.275 38 S C -0.269 174.471 174.600 0.234 0.000 1.175 38 S CA -0.359 58.060 58.200 0.364 0.000 0.818 38 S CB 1.779 65.275 63.200 0.494 0.000 1.157 38 S HN -0.034 nan 8.310 nan 0.000 0.482 39 S N 0.147 115.952 115.700 0.176 0.000 3.031 39 S HA 0.398 4.854 4.470 -0.023 0.000 0.253 39 S C -1.558 173.075 174.600 0.056 0.000 0.996 39 S CA -0.442 57.817 58.200 0.097 0.000 1.098 39 S CB -0.073 63.175 63.200 0.080 0.000 1.042 39 S HN 0.686 nan 8.310 nan 0.000 0.593 40 D N 1.550 121.999 120.400 0.081 0.000 2.362 40 D HA 0.399 5.025 4.640 -0.023 0.000 0.247 40 D C -0.903 175.377 176.300 -0.033 0.000 1.050 40 D CA -0.337 53.675 54.000 0.020 0.000 0.839 40 D CB 1.526 42.365 40.800 0.066 0.000 1.283 40 D HN 0.107 nan 8.370 nan 0.000 0.477 41 L N 4.592 125.733 121.223 -0.137 0.000 2.272 41 L HA 0.474 4.800 4.340 -0.023 0.000 0.284 41 L C -1.159 175.572 176.870 -0.230 0.000 1.045 41 L CA -0.565 54.146 54.840 -0.215 0.000 0.842 41 L CB 0.091 42.019 42.059 -0.218 0.000 1.224 41 L HN 0.483 nan 8.230 nan 0.000 0.430 42 W N 5.978 127.066 121.300 -0.353 0.000 2.844 42 W HA 0.721 5.367 4.660 -0.023 0.000 0.340 42 W C -1.848 174.553 176.519 -0.196 0.000 1.093 42 W CA -1.029 56.045 57.345 -0.452 0.000 1.212 42 W CB 1.176 30.151 29.460 -0.809 0.000 1.422 42 W HN 0.259 nan 8.180 nan 0.000 0.515 43 V N -0.204 119.839 119.914 0.215 0.000 2.925 43 V HA 0.559 4.665 4.120 -0.023 0.000 0.311 43 V C -0.723 175.637 176.094 0.444 0.000 1.104 43 V CA -1.271 61.114 62.300 0.142 0.000 0.954 43 V CB 1.697 33.552 31.823 0.054 0.000 1.022 43 V HN 0.509 nan 8.190 nan 0.000 0.427 44 F N 2.236 122.334 119.950 0.247 0.000 2.602 44 F HA 0.544 5.057 4.527 -0.023 0.000 0.367 44 F C 1.097 177.032 175.800 0.225 0.000 1.126 44 F CA 1.593 59.754 58.000 0.268 0.000 1.321 44 F CB 0.920 40.025 39.000 0.175 0.000 1.094 44 F HN 0.913 nan 8.300 nan 0.000 0.594 45 S N -0.083 115.828 115.700 0.352 0.000 2.671 45 S HA 0.335 4.791 4.470 -0.023 0.000 0.277 45 S C 0.594 175.284 174.600 0.150 0.000 1.165 45 S CA -0.138 58.206 58.200 0.239 0.000 0.822 45 S CB 1.109 64.456 63.200 0.244 0.000 1.150 45 S HN 0.641 nan 8.310 nan 0.000 0.479 46 S N 0.903 116.634 115.700 0.052 0.000 2.465 46 S HA -0.056 4.400 4.470 -0.023 0.000 0.241 46 S C 0.987 175.614 174.600 0.044 0.000 1.000 46 S CA 1.250 59.465 58.200 0.025 0.000 0.964 46 S CB -0.563 62.609 63.200 -0.046 0.000 0.763 46 S HN 0.734 nan 8.310 nan 0.000 0.512 47 E N 1.070 121.310 120.200 0.067 0.000 2.371 47 E HA 0.037 4.373 4.350 -0.023 0.000 0.194 47 E C -0.053 176.589 176.600 0.070 0.000 1.012 47 E CA 0.375 56.821 56.400 0.076 0.000 0.860 47 E CB -0.046 29.722 29.700 0.114 0.000 0.811 47 E HN 0.467 nan 8.360 nan 0.000 0.502 48 T N 2.065 116.674 114.554 0.091 0.000 2.901 48 T HA 0.036 4.372 4.350 -0.023 0.000 0.301 48 T C 0.199 174.938 174.700 0.064 0.000 1.012 48 T CA -0.024 62.117 62.100 0.068 0.000 1.135 48 T CB 1.046 69.977 68.868 0.104 0.000 0.936 48 T HN -0.057 nan 8.240 nan 0.000 0.539 49 T N 3.507 118.081 114.554 0.034 0.000 2.800 49 T HA 0.083 4.419 4.350 -0.023 0.000 0.283 49 T C 1.647 176.386 174.700 0.065 0.000 0.999 49 T CA 0.122 62.243 62.100 0.035 0.000 1.176 49 T CB 0.274 69.151 68.868 0.015 0.000 0.973 49 T HN 0.737 nan 8.240 nan 0.000 0.519 50 A N 3.936 126.792 122.820 0.060 0.000 1.902 50 A HA -0.116 4.190 4.320 -0.023 0.000 0.217 50 A C 2.472 180.103 177.584 0.080 0.000 1.181 50 A CA 1.810 53.891 52.037 0.072 0.000 0.623 50 A CB -0.839 18.192 19.000 0.052 0.000 0.818 50 A HN 0.900 nan 8.150 nan 0.000 0.443 51 S N -0.204 115.535 115.700 0.064 0.000 2.469 51 S HA -0.119 4.338 4.470 -0.023 0.000 0.238 51 S C 1.217 175.870 174.600 0.089 0.000 0.998 51 S CA 1.319 59.558 58.200 0.064 0.000 0.957 51 S CB -0.344 62.884 63.200 0.046 0.000 0.764 51 S HN 0.704 nan 8.310 nan 0.000 0.514 52 E N 0.477 120.744 120.200 0.111 0.000 2.474 52 E HA 0.224 4.560 4.350 -0.023 0.000 0.195 52 E C -0.069 176.698 176.600 0.278 0.000 1.039 52 E CA -0.156 56.338 56.400 0.158 0.000 0.881 52 E CB 0.556 30.321 29.700 0.109 0.000 0.970 52 E HN 0.364 nan 8.360 nan 0.000 0.486 56 T N 2.005 116.479 114.554 -0.133 0.000 2.869 56 T HA 0.678 5.014 4.350 -0.023 0.000 0.295 56 T C 0.110 174.819 174.700 0.015 0.000 0.987 56 T CA -0.433 61.640 62.100 -0.045 0.000 1.109 56 T CB -0.072 68.776 68.868 -0.034 0.000 0.932 56 T HN 0.468 nan 8.240 nan 0.000 0.518 57 I N 0.658 121.270 120.570 0.070 0.000 2.607 57 I HA 0.599 4.755 4.170 -0.023 0.000 0.305 57 I C -0.656 175.561 176.117 0.166 0.000 0.995 57 I CA -1.446 59.947 61.300 0.155 0.000 1.148 57 I CB 1.400 39.492 38.000 0.155 0.000 1.323 57 I HN 0.586 nan 8.210 nan 0.000 0.461 58 Y N 3.515 123.848 120.300 0.055 0.000 2.336 58 Y HA 0.394 4.930 4.550 -0.023 0.000 0.335 58 Y C -0.438 175.454 175.900 -0.013 0.000 1.046 58 Y CA -0.255 57.849 58.100 0.007 0.000 1.198 58 Y CB 1.224 39.685 38.460 0.001 0.000 1.182 58 Y HN 0.647 nan 8.280 nan 0.000 0.502 59 T N 9.599 123.893 114.554 -0.433 0.000 2.874 59 T HA 0.183 4.519 4.350 -0.023 0.000 0.321 59 T C -1.946 172.269 174.700 -0.809 0.000 1.075 59 T CA -1.371 60.435 62.100 -0.489 0.000 0.966 59 T CB 1.103 69.841 68.868 -0.217 0.000 1.001 59 T HN 0.560 nan 8.240 nan 0.000 0.476 60 P HA -0.113 nan 4.420 nan 0.000 0.218 60 P C 1.647 178.678 177.300 -0.448 0.000 1.149 60 P CA 0.873 63.377 63.100 -0.994 0.000 0.817 60 P CB 0.031 30.908 31.700 -1.372 0.000 0.785 61 S N -0.782 114.731 115.700 -0.312 0.000 2.547 61 S HA -0.017 4.440 4.470 -0.023 0.000 0.235 61 S C 1.540 176.071 174.600 -0.114 0.000 0.980 61 S CA 0.644 58.756 58.200 -0.147 0.000 0.941 61 S CB -0.796 62.348 63.200 -0.093 0.000 0.763 61 S HN 0.204 nan 8.310 nan 0.000 0.532 62 K N 1.081 121.393 120.400 -0.146 0.000 2.374 62 K HA 0.248 4.554 4.320 -0.023 0.000 0.196 62 K C 0.258 176.824 176.600 -0.057 0.000 1.023 62 K CA -0.024 56.211 56.287 -0.086 0.000 1.103 62 K CB 0.486 32.939 32.500 -0.080 0.000 0.848 62 K HN 0.272 nan 8.250 nan 0.000 0.528 63 S N 0.907 116.567 115.700 -0.066 0.000 2.433 63 S HA 0.071 4.527 4.470 -0.023 0.000 0.310 63 S C 1.139 175.746 174.600 0.012 0.000 1.097 63 S CA -0.699 57.501 58.200 0.000 0.000 1.103 63 S CB 1.114 64.347 63.200 0.055 0.000 0.992 63 S HN 0.334 nan 8.310 nan 0.000 0.469 64 T N 1.216 115.783 114.554 0.021 0.000 2.962 64 T HA -0.098 4.238 4.350 -0.023 0.000 0.270 64 T C 1.474 176.197 174.700 0.040 0.000 1.088 64 T CA 1.503 63.618 62.100 0.025 0.000 1.127 64 T CB -0.751 68.130 68.868 0.021 0.000 0.883 64 T HN 0.693 nan 8.240 nan 0.000 0.493 65 T N -0.635 113.949 114.554 0.051 0.000 3.060 65 T HA 0.597 4.934 4.350 -0.023 0.000 0.249 65 T C 0.871 175.626 174.700 0.091 0.000 1.079 65 T CA -0.014 62.123 62.100 0.062 0.000 1.013 65 T CB -0.181 68.720 68.868 0.054 0.000 0.975 65 T HN 0.579 nan 8.240 nan 0.000 0.518 66 A N 1.797 124.682 122.820 0.110 0.000 2.440 66 A HA 0.535 4.841 4.320 -0.023 0.000 0.251 66 A C 0.067 177.780 177.584 0.215 0.000 1.089 66 A CA -0.355 51.789 52.037 0.179 0.000 0.779 66 A CB 0.205 19.274 19.000 0.115 0.000 1.022 66 A HN 0.477 nan 8.150 nan 0.000 0.492 67 K N 1.916 122.478 120.400 0.269 0.000 2.426 67 K HA 0.389 4.695 4.320 -0.023 0.000 0.254 67 K C -1.214 175.491 176.600 0.174 0.000 0.936 67 K CA -0.800 55.603 56.287 0.192 0.000 0.801 67 K CB 2.171 34.731 32.500 0.100 0.000 1.139 67 K HN 0.579 nan 8.250 nan 0.000 0.424 68 L N 3.786 125.027 121.223 0.030 0.000 2.462 68 L HA 0.110 4.436 4.340 -0.023 0.000 0.272 68 L C -0.685 176.084 176.870 -0.169 0.000 1.166 68 L CA -0.164 54.483 54.840 -0.322 0.000 0.880 68 L CB 0.268 42.154 42.059 -0.289 0.000 1.142 68 L HN 0.520 nan 8.230 nan 0.000 0.473 69 L N 5.337 126.448 121.223 -0.188 0.000 2.334 69 L HA 0.284 4.611 4.340 -0.023 0.000 0.286 69 L C 0.369 177.189 176.870 -0.084 0.000 1.108 69 L CA 0.620 55.408 54.840 -0.087 0.000 0.875 69 L CB 0.316 42.345 42.059 -0.050 0.000 1.246 69 L HN 0.778 nan 8.230 nan 0.000 0.439 70 S N 3.762 119.425 115.700 -0.062 0.000 2.537 70 S HA 0.405 4.862 4.470 -0.023 0.000 0.286 70 S C 1.378 175.956 174.600 -0.037 0.000 1.299 70 S CA 0.561 58.729 58.200 -0.052 0.000 1.067 70 S CB 0.093 63.272 63.200 -0.035 0.000 0.864 70 S HN 1.334 nan 8.310 nan 0.000 0.494 71 G N 2.757 111.536 108.800 -0.036 0.000 2.184 71 G HA2 -0.173 3.774 3.960 -0.023 0.000 0.264 71 G HA3 -0.173 3.774 3.960 -0.023 0.000 0.264 71 G C 0.220 175.111 174.900 -0.015 0.000 0.975 71 G CA 0.228 45.314 45.100 -0.023 0.000 0.642 71 G HN 1.404 nan 8.290 nan 0.000 0.536 72 A N 0.191 123.004 122.820 -0.012 0.000 2.310 72 A HA 0.882 5.188 4.320 -0.023 0.000 0.299 72 A C 0.562 178.175 177.584 0.047 0.000 1.147 72 A CA 0.996 53.044 52.037 0.019 0.000 0.818 72 A CB 0.877 19.890 19.000 0.022 0.000 1.096 72 A HN 1.756 nan 8.150 nan 0.000 0.495 73 T N -0.597 113.999 114.554 0.069 0.000 2.865 73 T HA 0.838 5.174 4.350 -0.023 0.000 0.294 73 T C -0.727 174.075 174.700 0.170 0.000 1.119 73 T CA -0.690 61.453 62.100 0.072 0.000 1.007 73 T CB 1.606 70.451 68.868 -0.039 0.000 1.225 73 T HN 1.432 nan 8.240 nan 0.000 0.515 74 W N -0.285 120.983 121.300 -0.053 0.000 3.118 74 W HA 0.775 5.421 4.660 -0.023 0.000 0.328 74 W C -1.791 174.666 176.519 -0.103 0.000 1.239 74 W CA -1.177 56.130 57.345 -0.065 0.000 1.176 74 W CB 1.000 30.432 29.460 -0.047 0.000 1.433 74 W HN 1.036 nan 8.180 nan 0.000 0.562 75 S N 2.422 118.126 115.700 0.007 0.000 2.605 75 S HA 0.604 5.060 4.470 -0.023 0.000 0.279 75 S C -1.962 172.619 174.600 -0.031 0.000 1.166 75 S CA -0.492 57.589 58.200 -0.199 0.000 0.975 75 S CB 1.034 64.109 63.200 -0.209 0.000 1.111 75 S HN 0.599 nan 8.310 nan 0.000 0.465 76 I N 3.949 124.479 120.570 -0.066 0.000 2.730 76 I HA 0.790 4.947 4.170 -0.023 0.000 0.298 76 I C -0.813 175.181 176.117 -0.204 0.000 1.089 76 I CA -0.262 60.965 61.300 -0.120 0.000 1.041 76 I CB 2.244 40.182 38.000 -0.104 0.000 1.235 76 I HN 0.806 nan 8.210 nan 0.000 0.423 77 S N 4.402 119.944 115.700 -0.264 0.000 2.549 77 S HA 0.660 5.116 4.470 -0.023 0.000 0.280 77 S C -1.313 173.132 174.600 -0.257 0.000 1.109 77 S CA -0.660 57.442 58.200 -0.165 0.000 0.905 77 S CB 1.473 64.653 63.200 -0.033 0.000 1.081 77 S HN 0.518 nan 8.310 nan 0.000 0.477 78 Y N 0.181 120.587 120.300 0.176 0.000 2.631 78 Y HA 0.632 5.169 4.550 -0.023 0.000 0.328 78 Y C 1.815 177.782 175.900 0.111 0.000 1.118 78 Y CA -0.571 57.635 58.100 0.178 0.000 1.206 78 Y CB 0.961 39.565 38.460 0.239 0.000 1.337 78 Y HN 0.832 nan 8.280 nan 0.000 0.515 79 G N -0.081 108.879 108.800 0.266 0.000 2.462 79 G HA2 -0.266 3.680 3.960 -0.023 0.000 0.220 79 G HA3 -0.266 3.680 3.960 -0.023 0.000 0.220 79 G C 0.950 175.898 174.900 0.080 0.000 1.121 79 G CA 1.261 46.436 45.100 0.125 0.000 0.758 79 G HN 0.793 nan 8.290 nan 0.000 0.559 80 D N -0.422 120.041 120.400 0.105 0.000 2.349 80 D HA 0.168 4.794 4.640 -0.023 0.000 0.224 80 D C 1.720 178.050 176.300 0.050 0.000 1.029 80 D CA 0.838 54.869 54.000 0.050 0.000 0.879 80 D CB -0.518 40.298 40.800 0.027 0.000 0.906 80 D HN 0.533 nan 8.370 nan 0.000 0.528 81 G N -0.153 108.700 108.800 0.089 0.000 2.176 81 G HA2 -0.268 3.678 3.960 -0.023 0.000 0.253 81 G HA3 -0.268 3.678 3.960 -0.023 0.000 0.253 81 G C 0.328 175.284 174.900 0.093 0.000 0.979 81 G CA 0.265 45.409 45.100 0.072 0.000 0.641 81 G HN 0.461 nan 8.290 nan 0.000 0.530 82 S N 0.037 115.820 115.700 0.138 0.000 2.593 82 S HA 0.737 5.193 4.470 -0.023 0.000 0.269 82 S C 0.449 175.276 174.600 0.378 0.000 1.334 82 S CA 0.476 58.783 58.200 0.179 0.000 1.015 82 S CB 1.696 64.879 63.200 -0.029 0.000 0.912 82 S HN 1.839 nan 8.310 nan 0.000 0.541 83 S N -0.158 115.794 115.700 0.420 0.000 2.588 83 S HA 0.818 5.275 4.470 -0.023 0.000 0.269 83 S C -0.850 173.792 174.600 0.070 0.000 1.157 83 S CA -0.747 57.587 58.200 0.224 0.000 0.824 83 S CB 1.725 64.953 63.200 0.046 0.000 1.126 83 S HN 0.765 nan 8.310 nan 0.000 0.464 84 S N -0.057 115.501 115.700 -0.237 0.000 2.611 84 S HA 0.893 5.349 4.470 -0.023 0.000 0.268 84 S C -1.558 172.544 174.600 -0.829 0.000 1.156 84 S CA 0.136 57.992 58.200 -0.573 0.000 0.817 84 S CB 1.100 63.641 63.200 -1.099 0.000 1.122 84 S HN 2.245 nan 8.310 nan 0.000 0.466 85 S N 0.569 115.557 115.700 -1.186 0.000 2.611 85 S HA 0.969 5.425 4.470 -0.023 0.000 0.268 85 S C -0.051 173.600 174.600 -1.581 0.000 1.156 85 S CA -0.066 57.135 58.200 -1.665 0.000 0.817 85 S CB 0.798 63.498 63.200 -0.834 0.000 1.122 85 S HN 2.029 nan 8.310 nan 0.000 0.466 86 G N 0.667 108.469 108.800 -1.664 0.000 2.399 86 G HA2 0.483 4.429 3.960 -0.023 0.000 0.256 86 G HA3 0.483 4.429 3.960 -0.023 0.000 0.256 86 G C -2.169 172.573 174.900 -0.265 0.000 1.236 86 G CA 0.121 44.844 45.100 -0.628 0.000 0.914 86 G HN 1.116 nan 8.290 nan 0.000 0.482 87 D N -1.369 119.164 120.400 0.223 0.000 2.621 87 D HA 0.709 5.335 4.640 -0.023 0.000 0.255 87 D C -0.492 176.043 176.300 0.392 0.000 1.122 87 D CA -0.948 53.201 54.000 0.249 0.000 1.096 87 D CB 1.544 42.393 40.800 0.081 0.000 1.282 87 D HN 0.710 nan 8.370 nan 0.000 0.619 88 V N -0.155 119.837 119.914 0.130 0.000 2.686 88 V HA 0.392 4.498 4.120 -0.023 0.000 0.306 88 V C -1.269 174.756 176.094 -0.114 0.000 1.065 88 V CA -0.784 61.575 62.300 0.099 0.000 0.894 88 V CB 1.163 33.033 31.823 0.078 0.000 1.004 88 V HN 0.516 nan 8.190 nan 0.000 0.424 89 Y N 1.301 121.668 120.300 0.112 0.000 2.528 89 Y HA 0.670 5.206 4.550 -0.023 0.000 0.335 89 Y C 0.848 176.784 175.900 0.060 0.000 1.093 89 Y CA -0.720 57.445 58.100 0.108 0.000 1.134 89 Y CB 2.264 40.839 38.460 0.191 0.000 1.253 89 Y HN 0.709 nan 8.280 nan 0.000 0.478 90 T N -1.069 113.599 114.554 0.189 0.000 2.867 90 T HA 0.632 4.968 4.350 -0.023 0.000 0.282 90 T C -1.027 173.759 174.700 0.143 0.000 1.000 90 T CA -0.527 61.644 62.100 0.118 0.000 1.042 90 T CB 1.920 70.825 68.868 0.063 0.000 0.973 90 T HN 0.564 nan 8.240 nan 0.000 0.465 91 D N 0.081 120.531 120.400 0.083 0.000 2.665 91 D HA 0.337 4.963 4.640 -0.023 0.000 0.287 91 D C -0.958 175.359 176.300 0.029 0.000 1.266 91 D CA -0.408 53.636 54.000 0.074 0.000 0.830 91 D CB 2.169 43.026 40.800 0.095 0.000 1.356 91 D HN 0.583 nan 8.370 nan 0.000 0.437 92 T N 0.587 115.159 114.554 0.029 0.000 2.814 92 T HA 0.475 4.811 4.350 -0.023 0.000 0.297 92 T C -0.146 174.554 174.700 0.001 0.000 0.956 92 T CA -0.228 61.884 62.100 0.020 0.000 1.123 92 T CB 0.626 69.509 68.868 0.025 0.000 0.902 92 T HN 0.116 nan 8.240 nan 0.000 0.528 93 V N 3.395 123.323 119.914 0.023 0.000 2.531 93 V HA 0.515 4.621 4.120 -0.023 0.000 0.301 93 V C -0.208 175.930 176.094 0.072 0.000 1.034 93 V CA -0.760 61.539 62.300 -0.000 0.000 0.865 93 V CB 2.212 34.027 31.823 -0.013 0.000 0.995 93 V HN 0.930 nan 8.190 nan 0.000 0.424 94 S N 3.224 118.913 115.700 -0.018 0.000 2.500 94 S HA 0.769 5.226 4.470 -0.023 0.000 0.301 94 S C -0.695 173.835 174.600 -0.117 0.000 1.092 94 S CA -0.619 57.587 58.200 0.010 0.000 1.030 94 S CB 2.047 65.259 63.200 0.019 0.000 1.031 94 S HN 0.451 nan 8.310 nan 0.000 0.483 95 V N 2.000 121.847 119.914 -0.111 0.000 2.443 95 V HA 0.628 4.734 4.120 -0.023 0.000 0.293 95 V C 0.812 176.928 176.094 0.037 0.000 1.021 95 V CA -0.189 62.020 62.300 -0.152 0.000 0.848 95 V CB 0.809 32.346 31.823 -0.477 0.000 0.998 95 V HN 1.249 nan 8.190 nan 0.000 0.424 96 G N 3.588 112.430 108.800 0.071 0.000 2.225 96 G HA2 0.033 3.979 3.960 -0.023 0.000 0.267 96 G HA3 0.033 3.979 3.960 -0.023 0.000 0.267 96 G C 1.184 176.164 174.900 0.133 0.000 1.024 96 G CA 0.878 46.058 45.100 0.134 0.000 0.784 96 G HN 2.318 nan 8.290 nan 0.000 0.507 97 G N -2.180 106.675 108.800 0.092 0.000 2.195 97 G HA2 -0.019 3.928 3.960 -0.023 0.000 0.246 97 G HA3 -0.019 3.928 3.960 -0.023 0.000 0.246 97 G C 0.435 175.393 174.900 0.097 0.000 0.984 97 G CA 0.530 45.681 45.100 0.085 0.000 0.633 97 G HN 1.894 nan 8.290 nan 0.000 0.525 98 L N 2.807 124.105 121.223 0.126 0.000 2.260 98 L HA 0.750 5.076 4.340 -0.023 0.000 0.289 98 L C 0.125 177.074 176.870 0.131 0.000 1.057 98 L CA -0.102 54.816 54.840 0.129 0.000 0.811 98 L CB 1.187 43.343 42.059 0.163 0.000 1.184 98 L HN 0.078 nan 8.230 nan 0.000 0.429 99 T N 4.703 119.302 114.554 0.076 0.000 2.794 99 T HA 0.595 4.931 4.350 -0.023 0.000 0.280 99 T C -0.543 174.164 174.700 0.013 0.000 0.987 99 T CA -0.390 61.751 62.100 0.067 0.000 0.993 99 T CB 1.462 70.355 68.868 0.041 0.000 0.939 99 T HN 0.359 nan 8.240 nan 0.000 0.449 100 V N 3.964 123.894 119.914 0.027 0.000 2.495 100 V HA 0.561 4.667 4.120 -0.023 0.000 0.298 100 V C 0.579 176.668 176.094 -0.008 0.000 1.031 100 V CA -0.904 61.361 62.300 -0.059 0.000 0.871 100 V CB 1.933 33.645 31.823 -0.185 0.000 0.988 100 V HN 1.102 nan 8.190 nan 0.000 0.432 101 T N 0.506 115.046 114.554 -0.023 0.000 2.928 101 T HA 0.615 4.951 4.350 -0.023 0.000 0.284 101 T C 0.955 175.649 174.700 -0.011 0.000 1.008 101 T CA 0.195 62.292 62.100 -0.005 0.000 1.057 101 T CB 1.498 70.365 68.868 -0.002 0.000 1.018 101 T HN 1.845 nan 8.240 nan 0.000 0.493 102 G N 0.972 109.776 108.800 0.005 0.000 2.160 102 G HA2 -0.249 3.698 3.960 -0.023 0.000 0.251 102 G HA3 -0.249 3.698 3.960 -0.023 0.000 0.251 102 G C -0.059 174.840 174.900 -0.001 0.000 1.008 102 G CA 0.330 45.433 45.100 0.006 0.000 0.724 102 G HN 1.072 nan 8.290 nan 0.000 0.514 103 Q N 0.534 120.335 119.800 0.001 0.000 2.332 103 Q HA 0.660 4.986 4.340 -0.023 0.000 0.263 103 Q C 0.567 176.564 176.000 -0.005 0.000 0.979 103 Q CA 0.493 56.294 55.803 -0.003 0.000 0.885 103 Q CB 0.856 29.608 28.738 0.024 0.000 1.218 103 Q HN 1.225 nan 8.270 nan 0.000 0.405 104 A N 4.172 126.982 122.820 -0.017 0.000 2.491 104 A HA 0.430 4.736 4.320 -0.023 0.000 0.261 104 A C -0.753 176.797 177.584 -0.058 0.000 1.101 104 A CA -0.433 51.592 52.037 -0.020 0.000 0.772 104 A CB 0.206 19.186 19.000 -0.033 0.000 1.043 104 A HN 0.558 nan 8.150 nan 0.000 0.501 105 V N 4.470 124.364 119.914 -0.032 0.000 2.334 105 V HA 0.198 4.304 4.120 -0.023 0.000 0.281 105 V C -0.016 176.071 176.094 -0.011 0.000 1.016 105 V CA -0.434 61.812 62.300 -0.089 0.000 0.832 105 V CB 1.050 32.761 31.823 -0.186 0.000 0.999 105 V HN 0.963 nan 8.190 nan 0.000 0.439 106 E N 2.643 122.735 120.200 -0.180 0.000 2.105 106 E HA 0.278 4.614 4.350 -0.023 0.000 0.285 106 E C -0.056 176.570 176.600 0.045 0.000 1.055 106 E CA -0.070 56.105 56.400 -0.375 0.000 0.843 106 E CB 1.270 30.168 29.700 -1.337 0.000 1.067 106 E HN 0.582 nan 8.360 nan 0.000 0.398 107 S N 2.719 118.695 115.700 0.459 0.000 2.452 107 S HA 0.423 4.880 4.470 -0.023 0.000 0.284 107 S C -0.138 174.850 174.600 0.647 0.000 1.171 107 S CA -0.731 57.794 58.200 0.541 0.000 1.064 107 S CB 0.518 64.045 63.200 0.544 0.000 0.967 107 S HN 0.552 nan 8.310 nan 0.000 0.484 108 A N 5.155 128.310 122.820 0.558 0.000 2.454 108 A HA 0.346 4.652 4.320 -0.023 0.000 0.260 108 A C 1.037 178.673 177.584 0.087 0.000 1.106 108 A CA -0.299 51.925 52.037 0.312 0.000 0.780 108 A CB 0.214 19.282 19.000 0.113 0.000 1.044 108 A HN 1.011 nan 8.150 nan 0.000 0.498 109 K N 0.982 121.347 120.400 -0.060 0.000 2.186 109 K HA 0.023 4.330 4.320 -0.023 0.000 0.202 109 K C 0.022 176.558 176.600 -0.107 0.000 1.052 109 K CA 1.074 57.318 56.287 -0.071 0.000 0.965 109 K CB 0.073 32.507 32.500 -0.110 0.000 0.746 109 K HN 0.692 nan 8.250 nan 0.000 0.457 110 K N 0.357 120.639 120.400 -0.197 0.000 2.527 110 K HA 0.338 4.644 4.320 -0.023 0.000 0.260 110 K C -1.367 175.074 176.600 -0.264 0.000 0.937 110 K CA -0.784 55.394 56.287 -0.181 0.000 0.826 110 K CB 2.944 35.342 32.500 -0.169 0.000 1.359 110 K HN -0.140 nan 8.250 nan 0.000 0.434 111 V N -1.616 118.191 119.914 -0.179 0.000 3.007 111 V HA 0.657 4.763 4.120 -0.023 0.000 0.311 111 V C -0.082 176.050 176.094 0.063 0.000 1.120 111 V CA -0.860 61.355 62.300 -0.143 0.000 0.980 111 V CB 1.674 33.355 31.823 -0.238 0.000 1.033 111 V HN 0.908 nan 8.190 nan 0.000 0.429 112 S N 2.199 118.029 115.700 0.216 0.000 2.624 112 S HA 0.298 4.755 4.470 -0.023 0.000 0.263 112 S C 1.128 175.849 174.600 0.202 0.000 1.287 112 S CA 0.315 58.627 58.200 0.187 0.000 0.990 112 S CB 1.081 64.385 63.200 0.173 0.000 0.950 112 S HN 1.070 nan 8.310 nan 0.000 0.561 113 S N 1.244 117.010 115.700 0.111 0.000 2.382 113 S HA -0.090 4.367 4.470 -0.023 0.000 0.228 113 S C 2.119 176.770 174.600 0.085 0.000 1.027 113 S CA 1.416 59.674 58.200 0.097 0.000 0.991 113 S CB -0.720 62.512 63.200 0.053 0.000 0.823 113 S HN 0.742 nan 8.310 nan 0.000 0.469 114 S N 1.138 116.835 115.700 -0.007 0.000 2.399 114 S HA -0.017 4.439 4.470 -0.023 0.000 0.231 114 S C 1.444 176.011 174.600 -0.056 0.000 1.022 114 S CA 1.032 59.175 58.200 -0.095 0.000 0.983 114 S CB -0.380 62.670 63.200 -0.249 0.000 0.803 114 S HN 0.454 nan 8.310 nan 0.000 0.480 115 F N 2.074 122.167 119.950 0.238 0.000 2.146 115 F HA -0.055 4.458 4.527 -0.023 0.000 0.298 115 F C 2.794 178.857 175.800 0.440 0.000 1.096 115 F CA 0.961 59.192 58.000 0.385 0.000 1.275 115 F CB -1.545 37.753 39.000 0.497 0.000 1.008 115 F HN 0.096 nan 8.300 nan 0.000 0.480 116 T N -0.450 114.422 114.554 0.530 0.000 2.720 116 T HA -0.216 4.120 4.350 -0.023 0.000 0.268 116 T C 1.674 176.507 174.700 0.221 0.000 1.037 116 T CA 1.732 64.072 62.100 0.400 0.000 1.144 116 T CB -0.380 68.652 68.868 0.273 0.000 0.864 116 T HN 0.317 nan 8.240 nan 0.000 0.444 117 E N 0.615 120.912 120.200 0.161 0.000 2.347 117 E HA -0.034 4.302 4.350 -0.023 0.000 0.196 117 E C 0.403 177.043 176.600 0.066 0.000 1.008 117 E CA 0.318 56.769 56.400 0.086 0.000 0.852 117 E CB 0.132 29.864 29.700 0.053 0.000 0.783 117 E HN 0.275 nan 8.360 nan 0.000 0.505 118 D N -0.163 120.294 120.400 0.096 0.000 2.454 118 D HA 0.033 4.660 4.640 -0.023 0.000 0.225 118 D C 0.758 177.072 176.300 0.023 0.000 1.081 118 D CA -0.250 53.786 54.000 0.060 0.000 0.864 118 D CB 0.966 41.816 40.800 0.084 0.000 1.040 118 D HN -0.072 nan 8.370 nan 0.000 0.517 119 S N 1.460 117.151 115.700 -0.015 0.000 2.474 119 S HA -0.170 4.286 4.470 -0.023 0.000 0.235 119 S C 1.707 176.256 174.600 -0.084 0.000 0.997 119 S CA 1.300 59.462 58.200 -0.064 0.000 0.949 119 S CB -0.485 62.686 63.200 -0.048 0.000 0.766 119 S HN 0.518 nan 8.310 nan 0.000 0.517 120 T N -0.751 113.772 114.554 -0.051 0.000 3.067 120 T HA 0.362 4.698 4.350 -0.023 0.000 0.257 120 T C 0.555 175.221 174.700 -0.056 0.000 1.105 120 T CA -0.081 61.987 62.100 -0.053 0.000 1.104 120 T CB -0.504 68.341 68.868 -0.039 0.000 0.925 120 T HN 0.428 nan 8.240 nan 0.000 0.498 121 I N 2.352 122.900 120.570 -0.038 0.000 2.355 121 I HA 0.318 4.474 4.170 -0.023 0.000 0.288 121 I C -0.115 175.961 176.117 -0.069 0.000 0.999 121 I CA -0.747 60.544 61.300 -0.015 0.000 1.163 121 I CB 1.813 39.863 38.000 0.083 0.000 1.316 121 I HN -0.008 nan 8.210 nan 0.000 0.454 122 D N 5.120 125.456 120.400 -0.106 0.000 2.339 122 D HA 0.268 4.894 4.640 -0.023 0.000 0.217 122 D C 0.773 177.067 176.300 -0.010 0.000 1.050 122 D CA 0.428 54.365 54.000 -0.105 0.000 0.856 122 D CB 1.041 41.786 40.800 -0.092 0.000 0.922 122 D HN 0.783 nan 8.370 nan 0.000 0.518 123 G N -0.213 108.431 108.800 -0.261 0.000 2.356 123 G HA2 0.280 4.226 3.960 -0.023 0.000 0.288 123 G HA3 0.280 4.226 3.960 -0.023 0.000 0.288 123 G C -2.148 172.308 174.900 -0.740 0.000 1.302 123 G CA -0.939 43.638 45.100 -0.871 0.000 0.887 123 G HN 0.008 nan 8.290 nan 0.000 0.521 124 L N -0.290 120.319 121.223 -1.024 0.000 2.354 124 L HA 0.827 5.153 4.340 -0.023 0.000 0.269 124 L C -0.336 176.287 176.870 -0.411 0.000 1.005 124 L CA -0.722 53.791 54.840 -0.546 0.000 0.819 124 L CB 1.926 43.746 42.059 -0.398 0.000 1.311 124 L HN 0.667 nan 8.230 nan 0.000 0.423 125 L N 2.011 123.058 121.223 -0.293 0.000 2.353 125 L HA 0.713 5.039 4.340 -0.023 0.000 0.270 125 L C 0.156 176.816 176.870 -0.350 0.000 1.003 125 L CA -0.321 54.271 54.840 -0.415 0.000 0.862 125 L CB 1.059 42.677 42.059 -0.735 0.000 1.221 125 L HN 0.691 nan 8.230 nan 0.000 0.430 126 G N 4.235 112.923 108.800 -0.187 0.000 2.403 126 G HA2 0.425 4.371 3.960 -0.023 0.000 0.259 126 G HA3 0.425 4.371 3.960 -0.023 0.000 0.259 126 G C 0.088 174.918 174.900 -0.116 0.000 1.244 126 G CA -0.367 44.691 45.100 -0.069 0.000 0.849 126 G HN 0.718 nan 8.290 nan 0.000 0.532 127 L N 1.489 122.673 121.223 -0.065 0.000 3.298 127 L HA 0.312 4.638 4.340 -0.023 0.000 0.296 127 L C 1.544 178.560 176.870 0.243 0.000 1.237 127 L CA -0.283 54.522 54.840 -0.058 0.000 1.038 127 L CB 0.191 41.993 42.059 -0.429 0.000 1.423 127 L HN 0.624 nan 8.230 nan 0.000 0.605 128 A N -0.026 122.938 122.820 0.241 0.000 2.260 128 A HA 0.511 4.817 4.320 -0.023 0.000 0.278 128 A C -0.324 177.199 177.584 -0.102 0.000 1.269 128 A CA -0.104 52.063 52.037 0.216 0.000 0.824 128 A CB 0.034 19.244 19.000 0.350 0.000 1.238 128 A HN 0.056 nan 8.150 nan 0.000 0.507 129 F N -0.468 119.499 119.950 0.029 0.000 2.389 129 F HA 0.241 4.754 4.527 -0.024 0.000 0.337 129 F C 1.783 177.579 175.800 -0.006 0.000 1.112 129 F CA 0.553 58.535 58.000 -0.031 0.000 1.192 129 F CB 1.016 39.925 39.000 -0.151 0.000 1.185 129 F HN 0.437 nan 8.300 nan 0.000 0.552 130 S N -0.138 115.643 115.700 0.134 0.000 2.474 130 S HA -0.179 4.277 4.470 -0.023 0.000 0.235 130 S C 2.140 176.771 174.600 0.052 0.000 0.997 130 S CA 1.315 59.556 58.200 0.068 0.000 0.949 130 S CB -0.355 62.871 63.200 0.044 0.000 0.766 130 S HN 0.856 nan 8.310 nan 0.000 0.517 131 T N 1.724 116.313 114.554 0.058 0.000 2.946 131 T HA 0.042 4.379 4.350 -0.023 0.000 0.271 131 T C 1.163 175.859 174.700 -0.007 0.000 1.104 131 T CA 0.761 62.869 62.100 0.013 0.000 1.114 131 T CB -0.390 68.472 68.868 -0.010 0.000 0.867 131 T HN 0.353 nan 8.240 nan 0.000 0.513 132 L N 0.870 122.093 121.223 -0.001 0.000 2.592 132 L HA 0.245 4.571 4.340 -0.023 0.000 0.227 132 L C 1.257 178.138 176.870 0.018 0.000 1.127 132 L CA -0.272 54.558 54.840 -0.018 0.000 0.884 132 L CB -0.362 41.671 42.059 -0.044 0.000 1.065 132 L HN 0.255 nan 8.230 nan 0.000 0.457 133 N N 1.165 119.881 118.700 0.027 0.000 2.454 133 N HA -0.073 4.654 4.740 -0.023 0.000 0.254 133 N C 0.974 176.507 175.510 0.038 0.000 1.228 133 N CA 0.741 53.811 53.050 0.033 0.000 0.900 133 N CB 1.346 39.846 38.487 0.021 0.000 1.089 133 N HN 0.048 nan 8.380 nan 0.000 0.449 134 T N -0.502 114.090 114.554 0.062 0.000 3.086 134 T HA 0.117 4.453 4.350 -0.023 0.000 0.250 134 T C 0.696 175.468 174.700 0.120 0.000 1.074 134 T CA -0.337 61.815 62.100 0.087 0.000 0.988 134 T CB -0.193 68.745 68.868 0.116 0.000 0.988 134 T HN 0.147 nan 8.240 nan 0.000 0.530 135 V N 3.575 123.552 119.914 0.105 0.000 2.655 135 V HA 0.455 4.561 4.120 -0.023 0.000 0.300 135 V C 0.602 176.738 176.094 0.069 0.000 1.044 135 V CA -0.238 62.132 62.300 0.116 0.000 1.095 135 V CB 0.703 32.571 31.823 0.074 0.000 0.952 135 V HN 0.766 nan 8.190 nan 0.000 0.485 136 S N 4.572 120.311 115.700 0.066 0.000 2.542 136 S HA 0.614 5.070 4.470 -0.023 0.000 0.293 136 S C -2.280 172.335 174.600 0.025 0.000 1.089 136 S CA -1.470 56.749 58.200 0.032 0.000 0.961 136 S CB 2.359 65.570 63.200 0.019 0.000 1.062 136 S HN 0.460 nan 8.310 nan 0.000 0.483 137 P HA 0.176 nan 4.420 nan 0.000 0.230 137 P C 0.042 177.346 177.300 0.007 0.000 1.168 137 P CA 0.612 63.715 63.100 0.006 0.000 0.793 137 P CB 0.016 31.716 31.700 -0.000 0.000 0.851 138 T N 1.291 115.850 114.554 0.008 0.000 2.770 138 T HA 0.262 4.598 4.350 -0.023 0.000 0.283 138 T C -0.061 174.646 174.700 0.011 0.000 0.988 138 T CA -0.446 61.657 62.100 0.006 0.000 0.957 138 T CB 0.915 69.784 68.868 0.001 0.000 0.930 138 T HN -0.018 nan 8.240 nan 0.000 0.443 139 Q N 2.256 122.062 119.800 0.010 0.000 2.432 139 Q HA 0.187 4.514 4.340 -0.023 0.000 0.264 139 Q C 0.077 176.081 176.000 0.005 0.000 1.035 139 Q CA -0.291 55.520 55.803 0.012 0.000 0.908 139 Q CB 0.555 29.299 28.738 0.011 0.000 1.280 139 Q HN 0.418 nan 8.270 nan 0.000 0.455 140 Q N 1.289 121.091 119.800 0.003 0.000 2.301 140 Q HA 0.353 4.679 4.340 -0.023 0.000 0.267 140 Q C -0.853 175.142 176.000 -0.009 0.000 1.035 140 Q CA -0.533 55.266 55.803 -0.007 0.000 0.856 140 Q CB 1.629 30.357 28.738 -0.016 0.000 1.337 140 Q HN 0.390 nan 8.270 nan 0.000 0.450 141 K N 0.930 121.320 120.400 -0.016 0.000 2.237 141 K HA 0.213 4.519 4.320 -0.023 0.000 0.270 141 K C 0.480 177.069 176.600 -0.018 0.000 1.015 141 K CA -0.183 56.093 56.287 -0.018 0.000 0.949 141 K CB 0.535 33.014 32.500 -0.035 0.000 0.976 141 K HN 0.689 nan 8.250 nan 0.000 0.472 142 T N -0.960 113.592 114.554 -0.003 0.000 2.802 142 T HA -0.007 4.330 4.350 -0.023 0.000 0.305 142 T C 1.089 175.796 174.700 0.012 0.000 1.053 142 T CA -0.434 61.673 62.100 0.012 0.000 1.058 142 T CB 0.291 69.187 68.868 0.048 0.000 0.988 142 T HN 0.517 nan 8.240 nan 0.000 0.539 143 F N 1.033 120.900 119.950 -0.138 0.000 2.120 143 F HA -0.051 4.462 4.527 -0.023 0.000 0.300 143 F C 1.860 177.620 175.800 -0.067 0.000 1.095 143 F CA 1.475 59.371 58.000 -0.173 0.000 1.249 143 F CB -0.541 38.262 39.000 -0.329 0.000 0.995 143 F HN 0.740 nan 8.300 nan 0.000 0.480 144 F N 0.634 120.501 119.950 -0.138 0.000 2.102 144 F HA -0.244 4.270 4.527 -0.022 0.000 0.298 144 F C 2.408 178.164 175.800 -0.073 0.000 1.105 144 F CA 1.670 59.627 58.000 -0.071 0.000 1.239 144 F CB -0.458 38.613 39.000 0.119 0.000 0.991 144 F HN -0.048 nan 8.300 nan 0.000 0.474 145 D N 0.513 120.821 120.400 -0.152 0.000 2.123 145 D HA -0.219 4.407 4.640 -0.023 0.000 0.196 145 D C 1.723 177.889 176.300 -0.223 0.000 0.992 145 D CA 1.702 55.561 54.000 -0.236 0.000 0.833 145 D CB -0.517 40.225 40.800 -0.096 0.000 0.954 145 D HN 0.433 nan 8.370 nan 0.000 0.455 146 N N -0.482 118.093 118.700 -0.208 0.000 2.309 146 N HA -0.080 4.647 4.740 -0.023 0.000 0.182 146 N C 1.583 176.934 175.510 -0.264 0.000 1.018 146 N CA 0.903 53.825 53.050 -0.213 0.000 0.876 146 N CB 0.036 38.406 38.487 -0.196 0.000 0.972 146 N HN 0.118 nan 8.380 nan 0.000 0.434 147 A N 1.113 123.713 122.820 -0.366 0.000 2.067 147 A HA -0.032 4.274 4.320 -0.023 0.000 0.217 147 A C 1.897 179.386 177.584 -0.158 0.000 1.156 147 A CA 0.820 52.666 52.037 -0.317 0.000 0.683 147 A CB -0.071 18.670 19.000 -0.431 0.000 0.808 147 A HN 0.141 nan 8.150 nan 0.000 0.455 148 K N 0.081 120.364 120.400 -0.195 0.000 2.103 148 K HA -0.136 4.170 4.320 -0.023 0.000 0.207 148 K C 2.221 178.782 176.600 -0.066 0.000 1.048 148 K CA 1.197 57.397 56.287 -0.145 0.000 0.930 148 K CB -0.340 32.016 32.500 -0.240 0.000 0.716 148 K HN 0.442 nan 8.250 nan 0.000 0.444 149 A N 0.770 123.544 122.820 -0.076 0.000 1.978 149 A HA -0.163 4.143 4.320 -0.023 0.000 0.220 149 A C 2.073 179.646 177.584 -0.019 0.000 1.170 149 A CA 1.972 53.984 52.037 -0.042 0.000 0.636 149 A CB -0.302 18.670 19.000 -0.047 0.000 0.810 149 A HN 0.185 nan 8.150 nan 0.000 0.448 150 S N -1.033 114.654 115.700 -0.021 0.000 2.503 150 S HA 0.289 4.745 4.470 -0.023 0.000 0.217 150 S C 0.602 175.226 174.600 0.039 0.000 0.999 150 S CA -0.367 57.835 58.200 0.003 0.000 0.914 150 S CB -0.193 63.000 63.200 -0.011 0.000 0.782 150 S HN 0.438 nan 8.310 nan 0.000 0.520 151 L N 2.237 123.498 121.223 0.063 0.000 2.461 151 L HA 0.089 4.415 4.340 -0.023 0.000 0.272 151 L C 1.100 178.047 176.870 0.129 0.000 1.197 151 L CA -0.422 54.498 54.840 0.133 0.000 0.836 151 L CB 0.341 42.523 42.059 0.205 0.000 1.105 151 L HN 0.045 nan 8.230 nan 0.000 0.477 152 D N 0.145 120.640 120.400 0.158 0.000 2.182 152 D HA -0.065 4.562 4.640 -0.023 0.000 0.201 152 D C 0.045 176.430 176.300 0.143 0.000 0.986 152 D CA 1.161 55.244 54.000 0.138 0.000 0.847 152 D CB 0.229 41.117 40.800 0.148 0.000 0.942 152 D HN 0.388 nan 8.370 nan 0.000 0.467 153 S N -0.894 114.914 115.700 0.181 0.000 2.533 153 S HA 0.306 4.762 4.470 -0.023 0.000 0.271 153 S C -2.729 172.002 174.600 0.217 0.000 1.143 153 S CA -1.032 57.270 58.200 0.170 0.000 0.891 153 S CB 2.975 66.276 63.200 0.168 0.000 1.105 153 S HN -0.093 nan 8.310 nan 0.000 0.468 154 P HA 0.286 nan 4.420 nan 0.000 0.231 154 P C -0.796 176.786 177.300 0.470 0.000 1.811 154 P CA -0.002 63.252 63.100 0.256 0.000 1.051 154 P CB 0.129 31.895 31.700 0.112 0.000 1.951 155 V N 4.463 124.690 119.914 0.522 0.000 3.049 155 V HA 0.765 4.872 4.120 -0.023 0.000 0.309 155 V C -1.391 174.801 176.094 0.164 0.000 1.148 155 V CA -1.067 61.424 62.300 0.319 0.000 0.990 155 V CB 2.431 34.338 31.823 0.140 0.000 1.039 155 V HN 0.239 nan 8.190 nan 0.000 0.430 156 F N 1.862 121.581 119.950 -0.385 0.000 2.613 156 F HA 0.946 5.460 4.527 -0.023 0.000 0.314 156 F C -0.402 175.091 175.800 -0.511 0.000 1.075 156 F CA -0.349 57.257 58.000 -0.656 0.000 0.945 156 F CB 1.906 40.152 39.000 -1.256 0.000 1.310 156 F HN 0.602 nan 8.300 nan 0.000 0.467 157 T N -0.094 114.220 114.554 -0.399 0.000 2.893 157 T HA 0.862 5.198 4.350 -0.023 0.000 0.291 157 T C -1.008 173.463 174.700 -0.381 0.000 1.028 157 T CA -0.597 61.185 62.100 -0.529 0.000 0.995 157 T CB 1.488 69.908 68.868 -0.747 0.000 1.051 157 T HN 1.308 nan 8.240 nan 0.000 0.470 158 A N 1.895 124.442 122.820 -0.454 0.000 2.304 158 A HA 0.668 4.974 4.320 -0.023 0.000 0.314 158 A C -0.642 176.610 177.584 -0.553 0.000 1.187 158 A CA -0.643 51.082 52.037 -0.520 0.000 0.810 158 A CB 0.961 19.822 19.000 -0.232 0.000 1.183 158 A HN 0.845 nan 8.150 nan 0.000 0.487 159 D N 3.334 123.428 120.400 -0.510 0.000 2.443 159 D HA 0.357 4.983 4.640 -0.023 0.000 0.281 159 D C -0.732 175.403 176.300 -0.275 0.000 1.210 159 D CA -0.071 53.778 54.000 -0.251 0.000 0.875 159 D CB 0.052 40.832 40.800 -0.034 0.000 1.125 159 D HN 0.441 nan 8.370 nan 0.000 0.503 160 L N 1.407 122.439 121.223 -0.318 0.000 2.371 160 L HA 0.584 4.910 4.340 -0.023 0.000 0.272 160 L C 1.363 178.149 176.870 -0.140 0.000 1.124 160 L CA -0.767 53.831 54.840 -0.403 0.000 0.816 160 L CB 1.438 43.114 42.059 -0.639 0.000 1.129 160 L HN 0.268 nan 8.230 nan 0.000 0.448 161 G N 0.908 109.691 108.800 -0.029 0.000 2.400 161 G HA2 0.247 4.193 3.960 -0.023 0.000 0.301 161 G HA3 0.247 4.193 3.960 -0.023 0.000 0.301 161 G C -1.324 173.643 174.900 0.111 0.000 1.154 161 G CA -0.317 44.832 45.100 0.083 0.000 0.852 161 G HN 0.504 nan 8.290 nan 0.000 0.511 162 Y N 2.648 122.868 120.300 -0.134 0.000 2.539 162 Y HA 0.204 4.744 4.550 -0.018 0.000 0.352 162 Y C 0.903 176.695 175.900 -0.180 0.000 1.004 162 Y CA -0.436 57.442 58.100 -0.370 0.000 1.278 162 Y CB -0.659 37.371 38.460 -0.717 0.000 1.136 162 Y HN 0.790 nan 8.280 nan 0.000 0.528 163 H N 2.702 121.547 119.070 -0.374 0.000 2.655 163 H HA -0.186 4.355 4.556 -0.025 0.000 0.313 163 H C -0.418 174.805 175.328 -0.176 0.000 1.141 163 H CA 0.923 56.755 56.048 -0.360 0.000 1.138 163 H CB -1.398 28.032 29.762 -0.552 0.000 1.446 163 H HN 0.700 nan 8.280 nan 0.000 0.415 164 A N -0.142 122.674 122.820 -0.007 0.000 2.612 164 A HA 0.629 4.935 4.320 -0.023 0.000 0.293 164 A C -2.533 175.089 177.584 0.062 0.000 1.075 164 A CA -1.198 50.858 52.037 0.032 0.000 0.680 164 A CB 2.035 21.067 19.000 0.054 0.000 1.279 164 A HN -0.013 nan 8.150 nan 0.000 0.411 165 P HA 0.454 nan 4.420 nan 0.000 0.270 165 P C 0.237 177.564 177.300 0.045 0.000 1.223 165 P CA 0.490 63.622 63.100 0.053 0.000 0.785 165 P CB 1.278 32.997 31.700 0.032 0.000 0.923 166 G N 0.085 108.897 108.800 0.019 0.000 2.911 166 G HA2 0.657 4.603 3.960 -0.023 0.000 0.299 166 G HA3 0.657 4.603 3.960 -0.023 0.000 0.299 166 G C -1.590 173.269 174.900 -0.070 0.000 1.283 166 G CA -0.461 44.615 45.100 -0.041 0.000 0.805 166 G HN 0.466 nan 8.290 nan 0.000 0.548 167 T N -0.213 114.251 114.554 -0.150 0.000 2.952 167 T HA 0.508 4.845 4.350 -0.023 0.000 0.305 167 T C -1.846 172.687 174.700 -0.278 0.000 1.064 167 T CA -0.183 61.851 62.100 -0.109 0.000 1.008 167 T CB 1.526 70.391 68.868 -0.005 0.000 1.078 167 T HN 0.328 nan 8.240 nan 0.000 0.459 168 Y N 2.046 122.305 120.300 -0.069 0.000 2.331 168 Y HA 0.452 4.989 4.550 -0.021 0.000 0.338 168 Y C 0.719 176.594 175.900 -0.042 0.000 0.976 168 Y CA -0.631 57.412 58.100 -0.096 0.000 1.137 168 Y CB 1.193 39.650 38.460 -0.006 0.000 1.172 168 Y HN 0.574 nan 8.280 nan 0.000 0.478 169 N N 2.957 121.609 118.700 -0.081 0.000 2.361 169 N HA 0.557 5.283 4.740 -0.023 0.000 0.302 169 N C -1.766 173.574 175.510 -0.283 0.000 1.074 169 N CA -0.694 52.288 53.050 -0.114 0.000 0.850 169 N CB 1.425 39.587 38.487 -0.541 0.000 1.228 169 N HN 0.286 nan 8.380 nan 0.000 0.491 170 F N 0.397 120.457 119.950 0.183 0.000 2.493 170 F HA 0.487 5.001 4.527 -0.022 0.000 0.329 170 F C 1.130 177.133 175.800 0.339 0.000 1.126 170 F CA -0.348 57.807 58.000 0.259 0.000 0.937 170 F CB 1.968 41.152 39.000 0.307 0.000 1.146 170 F HN 0.706 nan 8.300 nan 0.000 0.442 171 G N 2.596 111.648 108.800 0.419 0.000 2.176 171 G HA2 -0.237 3.710 3.960 -0.023 0.000 0.232 171 G HA3 -0.237 3.710 3.960 -0.023 0.000 0.232 171 G C -0.341 174.832 174.900 0.454 0.000 0.986 171 G CA 0.125 45.481 45.100 0.426 0.000 0.643 171 G HN 0.987 nan 8.290 nan 0.000 0.522 172 F N -1.564 118.492 119.950 0.176 0.000 2.693 172 F HA 0.783 5.296 4.527 -0.023 0.000 0.309 172 F C -0.952 174.949 175.800 0.169 0.000 1.129 172 F CA -2.008 56.084 58.000 0.154 0.000 0.948 172 F CB 0.978 40.062 39.000 0.139 0.000 1.315 172 F HN 0.004 nan 8.300 nan 0.000 0.447 173 I N 2.257 122.939 120.570 0.187 0.000 2.355 173 I HA 0.204 4.360 4.170 -0.023 0.000 0.288 173 I C -0.891 175.391 176.117 0.275 0.000 0.999 173 I CA -0.492 60.920 61.300 0.187 0.000 1.163 173 I CB 1.220 39.363 38.000 0.239 0.000 1.316 173 I HN 0.548 nan 8.210 nan 0.000 0.454 174 D N 5.061 125.593 120.400 0.220 0.000 2.374 174 D HA 0.019 4.645 4.640 -0.023 0.000 0.240 174 D C 1.425 177.708 176.300 -0.028 0.000 1.229 174 D CA -0.121 53.997 54.000 0.197 0.000 0.895 174 D CB 1.086 42.008 40.800 0.203 0.000 1.046 174 D HN 0.659 nan 8.370 nan 0.000 0.498 175 T N -0.461 114.053 114.554 -0.067 0.000 3.051 175 T HA -0.157 4.180 4.350 -0.023 0.000 0.269 175 T C 1.580 175.934 174.700 -0.578 0.000 1.127 175 T CA 1.282 63.165 62.100 -0.361 0.000 1.107 175 T CB -0.374 68.386 68.868 -0.180 0.000 0.898 175 T HN 0.385 nan 8.240 nan 0.000 0.517 176 T N -1.668 112.693 114.554 -0.321 0.000 3.129 176 T HA 0.504 4.840 4.350 -0.023 0.000 0.251 176 T C 1.827 176.354 174.700 -0.288 0.000 1.117 176 T CA 0.261 62.196 62.100 -0.274 0.000 1.034 176 T CB -0.226 68.566 68.868 -0.126 0.000 0.968 176 T HN 0.438 nan 8.240 nan 0.000 0.526 177 A N 0.416 123.018 122.820 -0.364 0.000 2.275 177 A HA 0.521 4.827 4.320 -0.023 0.000 0.212 177 A C 0.364 177.792 177.584 -0.260 0.000 1.201 177 A CA -0.371 51.519 52.037 -0.246 0.000 0.843 177 A CB -0.383 18.527 19.000 -0.149 0.000 0.873 177 A HN 0.837 nan 8.150 nan 0.000 0.492 178 Y N -4.333 115.716 120.300 -0.419 0.000 2.655 178 Y HA 0.757 5.291 4.550 -0.025 0.000 0.336 178 Y C -0.428 175.353 175.900 -0.198 0.000 1.154 178 Y CA -1.166 56.743 58.100 -0.318 0.000 1.055 178 Y CB 0.455 38.631 38.460 -0.474 0.000 1.295 178 Y HN -0.184 nan 8.280 nan 0.000 0.465 179 T N 1.184 115.767 114.554 0.048 0.000 2.950 179 T HA 0.636 4.972 4.350 -0.023 0.000 0.288 179 T C 0.464 175.221 174.700 0.095 0.000 1.035 179 T CA 0.307 62.401 62.100 -0.009 0.000 1.028 179 T CB 1.054 69.909 68.868 -0.023 0.000 1.109 179 T HN 1.535 nan 8.240 nan 0.000 0.514 180 G N 2.159 110.978 108.800 0.031 0.000 2.574 180 G HA2 -0.184 3.762 3.960 -0.023 0.000 0.282 180 G HA3 -0.184 3.762 3.960 -0.023 0.000 0.282 180 G C 0.024 175.000 174.900 0.127 0.000 1.257 180 G CA 0.038 45.165 45.100 0.045 0.000 0.956 180 G HN 1.518 nan 8.290 nan 0.000 0.560 181 S N -1.113 114.634 115.700 0.079 0.000 2.648 181 S HA 0.768 5.224 4.470 -0.023 0.000 0.305 181 S C -0.056 174.504 174.600 -0.067 0.000 1.094 181 S CA -0.683 57.565 58.200 0.080 0.000 0.983 181 S CB 2.010 65.237 63.200 0.045 0.000 1.101 181 S HN 0.920 nan 8.310 nan 0.000 0.514 182 I N 1.774 122.234 120.570 -0.184 0.000 2.441 182 I HA 0.236 4.392 4.170 -0.023 0.000 0.287 182 I C 0.150 176.087 176.117 -0.299 0.000 1.049 182 I CA 0.067 61.138 61.300 -0.382 0.000 1.381 182 I CB 1.124 38.779 38.000 -0.575 0.000 1.409 182 I HN 0.605 nan 8.210 nan 0.000 0.523 183 T N 5.702 120.074 114.554 -0.303 0.000 2.771 183 T HA 0.428 4.764 4.350 -0.023 0.000 0.281 183 T C -0.632 173.894 174.700 -0.291 0.000 0.982 183 T CA -0.291 61.701 62.100 -0.180 0.000 0.978 183 T CB 0.374 69.188 68.868 -0.090 0.000 0.930 183 T HN 0.145 nan 8.240 nan 0.000 0.447 184 Y N 1.316 121.595 120.300 -0.036 0.000 2.352 184 Y HA 0.597 5.134 4.550 -0.021 0.000 0.326 184 Y C 1.012 176.919 175.900 0.011 0.000 1.166 184 Y CA -0.431 57.645 58.100 -0.041 0.000 1.182 184 Y CB 1.815 40.252 38.460 -0.039 0.000 1.216 184 Y HN 0.487 nan 8.280 nan 0.000 0.474 185 T N 1.262 115.921 114.554 0.176 0.000 2.900 185 T HA 0.729 5.065 4.350 -0.023 0.000 0.303 185 T C -0.964 173.857 174.700 0.202 0.000 1.142 185 T CA -0.672 61.538 62.100 0.185 0.000 1.007 185 T CB 0.667 69.665 68.868 0.215 0.000 1.156 185 T HN 0.828 nan 8.240 nan 0.000 0.490 186 A N 2.471 125.414 122.820 0.205 0.000 2.445 186 A HA 0.602 4.909 4.320 -0.023 0.000 0.242 186 A C -0.192 177.537 177.584 0.241 0.000 1.075 186 A CA -0.213 51.935 52.037 0.185 0.000 0.777 186 A CB 0.152 19.239 19.000 0.144 0.000 1.013 186 A HN 0.713 nan 8.150 nan 0.000 0.493 187 V N 1.778 121.815 119.914 0.204 0.000 2.555 187 V HA 0.507 4.613 4.120 -0.023 0.000 0.302 187 V C 0.449 176.601 176.094 0.098 0.000 1.038 187 V CA -0.387 62.047 62.300 0.223 0.000 0.887 187 V CB 1.817 33.798 31.823 0.264 0.000 0.991 187 V HN 0.963 nan 8.190 nan 0.000 0.434 188 S N 2.273 118.035 115.700 0.104 0.000 2.442 188 S HA 0.354 4.810 4.470 -0.023 0.000 0.297 188 S C 0.867 175.416 174.600 -0.084 0.000 1.131 188 S CA 0.105 58.312 58.200 0.012 0.000 1.092 188 S CB 1.215 64.450 63.200 0.060 0.000 0.998 188 S HN 1.008 nan 8.310 nan 0.000 0.478 189 T N 1.872 116.277 114.554 -0.249 0.000 3.145 189 T HA 0.249 4.585 4.350 -0.023 0.000 0.255 189 T C 1.299 175.859 174.700 -0.234 0.000 1.039 189 T CA -0.204 61.639 62.100 -0.428 0.000 0.928 189 T CB -0.078 68.279 68.868 -0.851 0.000 1.029 189 T HN 0.647 nan 8.240 nan 0.000 0.554 190 K N 1.271 121.602 120.400 -0.115 0.000 2.152 190 K HA -0.077 4.229 4.320 -0.023 0.000 0.206 190 K C 1.876 178.439 176.600 -0.061 0.000 1.048 190 K CA 1.267 57.511 56.287 -0.071 0.000 0.933 190 K CB -0.002 32.483 32.500 -0.025 0.000 0.721 190 K HN 0.455 nan 8.250 nan 0.000 0.447 191 Q N -1.409 118.366 119.800 -0.041 0.000 2.219 191 Q HA 0.129 4.455 4.340 -0.023 0.000 0.209 191 Q C 0.464 176.257 176.000 -0.345 0.000 0.854 191 Q CA 0.355 56.107 55.803 -0.086 0.000 0.960 191 Q CB 1.261 30.069 28.738 0.116 0.000 1.116 191 Q HN 0.573 nan 8.270 nan 0.000 0.500 192 G N 0.649 109.302 108.800 -0.246 0.000 2.179 192 G HA2 -0.280 3.666 3.960 -0.023 0.000 0.260 192 G HA3 -0.280 3.666 3.960 -0.023 0.000 0.260 192 G C -0.060 174.810 174.900 -0.049 0.000 0.977 192 G CA -0.033 44.937 45.100 -0.217 0.000 0.641 192 G HN 0.313 nan 8.290 nan 0.000 0.533 193 F N -1.606 118.491 119.950 0.245 0.000 2.509 193 F HA 0.650 5.164 4.527 -0.022 0.000 0.334 193 F C 0.473 176.518 175.800 0.409 0.000 1.060 193 F CA -1.496 56.719 58.000 0.358 0.000 0.997 193 F CB 0.769 39.963 39.000 0.323 0.000 1.271 193 F HN -0.016 nan 8.300 nan 0.000 0.488 194 W N 2.001 123.771 121.300 0.784 0.000 1.564 194 W HA 0.227 4.874 4.660 -0.022 0.000 0.480 194 W C 0.003 176.872 176.519 0.583 0.000 0.699 194 W CA -0.178 57.568 57.345 0.668 0.000 1.985 194 W CB -0.311 29.507 29.460 0.596 0.000 1.738 194 W HN 0.287 nan 8.180 nan 0.000 0.218 195 E N 3.785 124.363 120.200 0.631 0.000 2.197 195 E HA 0.296 4.632 4.350 -0.023 0.000 0.281 195 E C -0.247 176.672 176.600 0.532 0.000 0.995 195 E CA -0.658 56.058 56.400 0.526 0.000 0.808 195 E CB 1.200 31.125 29.700 0.374 0.000 1.093 195 E HN 0.337 nan 8.360 nan 0.000 0.394 196 W N 2.025 123.452 121.300 0.210 0.000 3.018 196 W HA 0.496 5.140 4.660 -0.026 0.000 0.352 196 W C -1.726 174.870 176.519 0.129 0.000 1.230 196 W CA -1.047 56.392 57.345 0.157 0.000 1.162 196 W CB 0.540 30.093 29.460 0.156 0.000 1.483 196 W HN 0.261 nan 8.180 nan 0.000 0.584 197 T N 2.010 116.613 114.554 0.082 0.000 2.833 197 T HA 0.271 4.607 4.350 -0.023 0.000 0.297 197 T C -0.195 174.414 174.700 -0.152 0.000 1.015 197 T CA -0.212 61.805 62.100 -0.138 0.000 0.963 197 T CB 1.227 70.107 68.868 0.020 0.000 0.955 197 T HN 0.530 nan 8.240 nan 0.000 0.449 198 S N 2.016 117.384 115.700 -0.553 0.000 2.572 198 S HA 0.135 4.591 4.470 -0.023 0.000 0.279 198 S C 1.669 176.308 174.600 0.065 0.000 1.341 198 S CA -0.121 57.950 58.200 -0.214 0.000 1.043 198 S CB 0.451 63.495 63.200 -0.261 0.000 0.887 198 S HN 0.821 nan 8.310 nan 0.000 0.516 199 T N 1.581 116.266 114.554 0.217 0.000 3.113 199 T HA 0.499 4.835 4.350 -0.023 0.000 0.256 199 T C 1.015 175.882 174.700 0.278 0.000 1.131 199 T CA 0.332 62.580 62.100 0.248 0.000 1.074 199 T CB -0.420 68.611 68.868 0.272 0.000 0.944 199 T HN 1.234 nan 8.240 nan 0.000 0.516 200 G N 0.566 109.492 108.800 0.210 0.000 2.350 200 G HA2 0.409 4.355 3.960 -0.023 0.000 0.276 200 G HA3 0.409 4.355 3.960 -0.023 0.000 0.276 200 G C -1.901 172.828 174.900 -0.284 0.000 1.313 200 G CA -0.496 44.484 45.100 -0.200 0.000 0.903 200 G HN 0.810 nan 8.290 nan 0.000 0.490 201 Y N -2.142 117.576 120.300 -0.969 0.000 2.656 201 Y HA 0.916 5.452 4.550 -0.024 0.000 0.334 201 Y C -0.415 175.085 175.900 -0.666 0.000 1.179 201 Y CA -1.077 56.654 58.100 -0.615 0.000 1.050 201 Y CB 1.156 39.375 38.460 -0.401 0.000 1.308 201 Y HN 1.920 nan 8.280 nan 0.000 0.456 202 A N 1.183 123.684 122.820 -0.531 0.000 2.498 202 A HA 0.786 5.093 4.320 -0.023 0.000 0.298 202 A C -1.983 175.418 177.584 -0.305 0.000 1.075 202 A CA -0.883 50.908 52.037 -0.410 0.000 0.714 202 A CB 1.690 20.598 19.000 -0.154 0.000 1.299 202 A HN 0.846 nan 8.150 nan 0.000 0.407 203 V N 2.383 122.225 119.914 -0.121 0.000 2.370 203 V HA 0.609 4.715 4.120 -0.023 0.000 0.283 203 V C 1.260 177.332 176.094 -0.038 0.000 1.023 203 V CA 0.874 63.184 62.300 0.017 0.000 0.857 203 V CB 0.226 32.096 31.823 0.078 0.000 0.985 203 V HN 2.170 nan 8.190 nan 0.000 0.443 204 G N 5.247 114.041 108.800 -0.011 0.000 2.634 204 G HA2 -0.324 3.623 3.960 -0.023 0.000 0.309 204 G HA3 -0.324 3.623 3.960 -0.023 0.000 0.309 204 G C 0.891 175.759 174.900 -0.053 0.000 1.265 204 G CA 0.614 45.691 45.100 -0.039 0.000 0.998 204 G HN 1.546 nan 8.290 nan 0.000 0.551 205 S N 0.901 116.568 115.700 -0.055 0.000 2.660 205 S HA 0.553 5.009 4.470 -0.023 0.000 0.227 205 S C 1.145 175.712 174.600 -0.055 0.000 0.948 205 S CA 0.746 58.914 58.200 -0.053 0.000 0.948 205 S CB 0.168 63.341 63.200 -0.046 0.000 0.779 205 S HN 1.702 nan 8.310 nan 0.000 0.487 206 G N 1.589 110.350 108.800 -0.064 0.000 2.525 206 G HA2 0.480 4.426 3.960 -0.023 0.000 0.287 206 G HA3 0.480 4.426 3.960 -0.023 0.000 0.287 206 G C -0.017 174.838 174.900 -0.076 0.000 1.350 206 G CA -0.270 44.788 45.100 -0.069 0.000 1.039 206 G HN 0.470 nan 8.290 nan 0.000 0.513 207 T N -2.280 112.221 114.554 -0.088 0.000 2.897 207 T HA 0.409 4.745 4.350 -0.023 0.000 0.294 207 T C -0.282 174.339 174.700 -0.132 0.000 1.004 207 T CA -0.526 61.528 62.100 -0.077 0.000 1.106 207 T CB 1.099 69.922 68.868 -0.074 0.000 0.949 207 T HN 0.275 nan 8.240 nan 0.000 0.520 208 F N 3.110 122.927 119.950 -0.220 0.000 2.472 208 F HA 0.351 4.862 4.527 -0.027 0.000 0.364 208 F C 0.335 175.971 175.800 -0.273 0.000 1.090 208 F CA -0.614 57.222 58.000 -0.273 0.000 1.188 208 F CB 0.490 39.375 39.000 -0.191 0.000 1.105 208 F HN 0.360 nan 8.300 nan 0.000 0.536 209 K N 4.576 124.452 120.400 -0.874 0.000 2.240 209 K HA 0.153 4.459 4.320 -0.023 0.000 0.271 209 K C 0.042 176.262 176.600 -0.632 0.000 1.018 209 K CA -0.312 55.603 56.287 -0.619 0.000 0.874 209 K CB 1.325 33.425 32.500 -0.666 0.000 1.098 209 K HN 0.600 nan 8.250 nan 0.000 0.458 210 S N 0.903 116.482 115.700 -0.203 0.000 3.697 210 S HA 0.012 4.468 4.470 -0.023 0.000 0.207 210 S C 0.281 174.869 174.600 -0.019 0.000 1.459 210 S CA -0.587 57.596 58.200 -0.029 0.000 1.122 210 S CB -0.370 62.926 63.200 0.161 0.000 1.311 210 S HN 0.428 nan 8.310 nan 0.000 0.487 211 T N 2.123 116.645 114.554 -0.053 0.000 2.727 211 T HA 0.359 4.696 4.350 -0.023 0.000 0.298 211 T C 0.170 174.894 174.700 0.039 0.000 0.942 211 T CA -0.369 61.743 62.100 0.020 0.000 0.997 211 T CB 0.252 69.156 68.868 0.060 0.000 0.917 211 T HN 0.485 nan 8.240 nan 0.000 0.487 212 S N 4.842 120.566 115.700 0.038 0.000 2.558 212 S HA 0.287 4.743 4.470 -0.023 0.000 0.288 212 S C 0.102 174.707 174.600 0.009 0.000 1.318 212 S CA -0.139 58.081 58.200 0.033 0.000 1.056 212 S CB -0.086 63.133 63.200 0.032 0.000 0.853 212 S HN 0.693 nan 8.310 nan 0.000 0.505 213 I N 2.541 123.097 120.570 -0.023 0.000 2.517 213 I HA 0.177 4.334 4.170 -0.023 0.000 0.280 213 I C -0.492 175.551 176.117 -0.125 0.000 1.061 213 I CA -0.524 60.745 61.300 -0.052 0.000 1.091 213 I CB 1.495 39.483 38.000 -0.020 0.000 1.205 213 I HN 0.476 nan 8.210 nan 0.000 0.459 214 D N 5.251 125.599 120.400 -0.088 0.000 2.348 214 D HA 0.517 5.143 4.640 -0.023 0.000 0.253 214 D C -0.017 176.232 176.300 -0.085 0.000 1.161 214 D CA 0.538 54.481 54.000 -0.094 0.000 0.876 214 D CB 1.562 42.350 40.800 -0.021 0.000 1.160 214 D HN 0.738 nan 8.370 nan 0.000 0.459 215 G N 2.353 111.081 108.800 -0.121 0.000 2.663 215 G HA2 0.531 4.477 3.960 -0.023 0.000 0.299 215 G HA3 0.531 4.477 3.960 -0.023 0.000 0.299 215 G C -0.931 174.062 174.900 0.156 0.000 1.372 215 G CA -0.750 44.366 45.100 0.028 0.000 0.781 215 G HN 0.583 nan 8.290 nan 0.000 0.491 216 I N -2.275 118.483 120.570 0.312 0.000 2.603 216 I HA 0.846 5.002 4.170 -0.023 0.000 0.300 216 I C 0.151 176.650 176.117 0.636 0.000 1.017 216 I CA -1.329 60.238 61.300 0.446 0.000 1.098 216 I CB 2.420 40.503 38.000 0.137 0.000 1.279 216 I HN 0.668 nan 8.210 nan 0.000 0.437 217 A N 3.600 126.847 122.820 0.713 0.000 2.343 217 A HA 0.401 4.707 4.320 -0.023 0.000 0.305 217 A C -0.698 177.188 177.584 0.503 0.000 1.308 217 A CA -0.085 52.302 52.037 0.583 0.000 0.949 217 A CB -0.157 19.054 19.000 0.352 0.000 1.148 217 A HN 0.731 nan 8.150 nan 0.000 0.545 218 D N 2.747 123.384 120.400 0.395 0.000 2.389 218 D HA 0.213 4.839 4.640 -0.023 0.000 0.256 218 D C 1.338 177.793 176.300 0.258 0.000 1.239 218 D CA 0.268 54.451 54.000 0.306 0.000 0.925 218 D CB 0.957 41.893 40.800 0.228 0.000 1.145 218 D HN 0.451 nan 8.370 nan 0.000 0.542 219 T N -0.375 114.319 114.554 0.233 0.000 3.007 219 T HA 0.014 4.350 4.350 -0.023 0.000 0.270 219 T C 1.675 176.500 174.700 0.209 0.000 1.107 219 T CA 0.726 62.949 62.100 0.204 0.000 1.118 219 T CB 0.054 69.045 68.868 0.205 0.000 0.889 219 T HN 0.297 nan 8.240 nan 0.000 0.506 220 G N 0.428 109.345 108.800 0.196 0.000 2.985 220 G HA2 0.265 4.211 3.960 -0.023 0.000 0.209 220 G HA3 0.265 4.211 3.960 -0.023 0.000 0.209 220 G C 0.239 175.237 174.900 0.163 0.000 1.165 220 G CA -0.180 45.023 45.100 0.171 0.000 0.776 220 G HN 0.492 nan 8.290 nan 0.000 0.541 221 T N 0.097 114.760 114.554 0.183 0.000 2.823 221 T HA 0.370 4.706 4.350 -0.023 0.000 0.279 221 T C 1.342 176.155 174.700 0.187 0.000 0.998 221 T CA -0.357 61.852 62.100 0.181 0.000 0.994 221 T CB 1.938 70.923 68.868 0.196 0.000 0.960 221 T HN -0.019 nan 8.240 nan 0.000 0.448 222 T N 2.987 117.633 114.554 0.153 0.000 2.770 222 T HA 0.139 4.475 4.350 -0.023 0.000 0.263 222 T C 0.953 175.662 174.700 0.016 0.000 1.039 222 T CA 0.896 63.056 62.100 0.100 0.000 1.142 222 T CB -0.067 68.793 68.868 -0.013 0.000 0.868 222 T HN 0.323 nan 8.240 nan 0.000 0.435 223 L N 0.477 121.662 121.223 -0.063 0.000 2.397 223 L HA 0.591 4.917 4.340 -0.023 0.000 0.266 223 L C -0.546 176.157 176.870 -0.278 0.000 1.040 223 L CA -1.284 53.382 54.840 -0.289 0.000 0.800 223 L CB 0.667 42.380 42.059 -0.577 0.000 1.324 223 L HN 0.086 nan 8.230 nan 0.000 0.469 224 L N 0.903 121.873 121.223 -0.422 0.000 2.262 224 L HA 0.363 4.689 4.340 -0.023 0.000 0.288 224 L C -1.311 175.198 176.870 -0.600 0.000 1.035 224 L CA 0.114 54.699 54.840 -0.424 0.000 0.820 224 L CB 0.152 41.966 42.059 -0.408 0.000 1.204 224 L HN 0.182 nan 8.230 nan 0.000 0.424 225 Y N 6.045 126.162 120.300 -0.304 0.000 2.342 225 Y HA 0.643 5.180 4.550 -0.021 0.000 0.338 225 Y C -0.191 175.495 175.900 -0.355 0.000 0.965 225 Y CA -0.373 57.574 58.100 -0.255 0.000 1.159 225 Y CB 1.196 39.559 38.460 -0.161 0.000 1.157 225 Y HN 0.486 nan 8.280 nan 0.000 0.486 226 L N 4.687 125.781 121.223 -0.214 0.000 2.277 226 L HA 0.635 4.961 4.340 -0.023 0.000 0.254 226 L C -2.543 174.229 176.870 -0.164 0.000 1.044 226 L CA -2.748 51.920 54.840 -0.287 0.000 0.842 226 L CB 2.656 44.457 42.059 -0.431 0.000 1.422 226 L HN 0.312 nan 8.230 nan 0.000 0.422 227 P HA 0.014 nan 4.420 nan 0.000 0.267 227 P C -0.076 177.184 177.300 -0.066 0.000 1.200 227 P CA 0.096 63.142 63.100 -0.091 0.000 0.772 227 P CB 0.731 32.379 31.700 -0.088 0.000 0.855 228 A N 2.487 125.302 122.820 -0.009 0.000 1.917 228 A HA -0.223 4.083 4.320 -0.023 0.000 0.219 228 A C 2.282 179.883 177.584 0.029 0.000 1.182 228 A CA 2.612 54.672 52.037 0.038 0.000 0.633 228 A CB -1.874 17.159 19.000 0.056 0.000 0.819 228 A HN 0.547 nan 8.150 nan 0.000 0.448 229 T N -1.201 113.356 114.554 0.004 0.000 2.867 229 T HA -0.072 4.265 4.350 -0.023 0.000 0.268 229 T C 1.752 176.437 174.700 -0.025 0.000 1.057 229 T CA 1.593 63.702 62.100 0.014 0.000 1.136 229 T CB -0.373 68.509 68.868 0.023 0.000 0.874 229 T HN 0.128 nan 8.240 nan 0.000 0.466 230 V N 1.016 120.850 119.914 -0.134 0.000 2.307 230 V HA -0.090 4.016 4.120 -0.023 0.000 0.245 230 V C 2.710 178.675 176.094 -0.215 0.000 1.045 230 V CA 1.463 63.554 62.300 -0.349 0.000 1.024 230 V CB -0.578 30.901 31.823 -0.572 0.000 0.651 230 V HN 0.352 nan 8.190 nan 0.000 0.449 231 V N -0.407 119.408 119.914 -0.165 0.000 2.343 231 V HA -0.248 3.859 4.120 -0.023 0.000 0.247 231 V C 2.662 178.718 176.094 -0.064 0.000 1.051 231 V CA 2.310 64.526 62.300 -0.139 0.000 1.036 231 V CB -0.670 31.116 31.823 -0.062 0.000 0.654 231 V HN 0.599 nan 8.190 nan 0.000 0.451 232 S N -0.153 115.561 115.700 0.023 0.000 2.368 232 S HA -0.189 4.267 4.470 -0.023 0.000 0.225 232 S C 2.145 176.778 174.600 0.056 0.000 1.030 232 S CA 1.591 59.843 58.200 0.086 0.000 0.999 232 S CB -0.325 62.957 63.200 0.136 0.000 0.844 232 S HN 0.620 nan 8.310 nan 0.000 0.459 233 A N -0.064 122.785 122.820 0.049 0.000 1.933 233 A HA -0.067 4.239 4.320 -0.023 0.000 0.218 233 A C 1.982 179.580 177.584 0.024 0.000 1.175 233 A CA 1.666 53.747 52.037 0.073 0.000 0.628 233 A CB -1.121 17.981 19.000 0.170 0.000 0.814 233 A HN 0.768 nan 8.150 nan 0.000 0.444 234 Y N -1.145 119.074 120.300 -0.135 0.000 2.089 234 Y HA -0.247 4.286 4.550 -0.027 0.000 0.282 234 Y C 2.075 177.730 175.900 -0.408 0.000 1.139 234 Y CA 2.085 60.002 58.100 -0.305 0.000 1.123 234 Y CB -0.423 37.709 38.460 -0.547 0.000 0.980 234 Y HN 0.430 nan 8.280 nan 0.000 0.493 235 W N -0.165 120.997 121.300 -0.230 0.000 2.595 235 W HA 0.039 4.689 4.660 -0.016 0.000 0.257 235 W C 2.444 178.850 176.519 -0.188 0.000 1.267 235 W CA 0.695 57.864 57.345 -0.294 0.000 1.300 235 W CB -0.351 28.865 29.460 -0.406 0.000 1.120 235 W HN 0.158 nan 8.180 nan 0.000 0.618 236 A N -0.102 122.732 122.820 0.023 0.000 2.076 236 A HA -0.197 4.109 4.320 -0.023 0.000 0.220 236 A C 1.822 179.378 177.584 -0.045 0.000 1.160 236 A CA 1.152 53.201 52.037 0.020 0.000 0.653 236 A CB -0.300 18.712 19.000 0.020 0.000 0.801 236 A HN 0.188 nan 8.150 nan 0.000 0.455 237 Q N -0.492 119.208 119.800 -0.167 0.000 2.280 237 Q HA 0.206 4.532 4.340 -0.023 0.000 0.202 237 Q C -0.660 175.228 176.000 -0.186 0.000 0.903 237 Q CA 0.267 55.954 55.803 -0.193 0.000 0.948 237 Q CB 0.327 28.897 28.738 -0.281 0.000 1.058 237 Q HN 0.348 nan 8.270 nan 0.000 0.493 238 V N 1.639 121.494 119.914 -0.098 0.000 2.380 238 V HA 0.101 4.207 4.120 -0.023 0.000 0.286 238 V C 1.204 177.358 176.094 0.099 0.000 1.015 238 V CA -0.110 62.193 62.300 0.006 0.000 0.834 238 V CB 1.554 33.440 31.823 0.104 0.000 1.009 238 V HN 0.218 nan 8.190 nan 0.000 0.428 239 S N 3.212 118.959 115.700 0.078 0.000 2.402 239 S HA -0.073 4.383 4.470 -0.023 0.000 0.229 239 S C 1.744 176.408 174.600 0.106 0.000 1.021 239 S CA 1.197 59.444 58.200 0.078 0.000 0.974 239 S CB -0.111 63.123 63.200 0.057 0.000 0.800 239 S HN 0.902 nan 8.310 nan 0.000 0.484 240 G N 0.696 109.583 108.800 0.145 0.000 3.042 240 G HA2 0.537 4.484 3.960 -0.023 0.000 0.212 240 G HA3 0.537 4.484 3.960 -0.023 0.000 0.212 240 G C 0.324 175.328 174.900 0.174 0.000 1.166 240 G CA 0.100 45.288 45.100 0.147 0.000 0.767 240 G HN 0.774 nan 8.290 nan 0.000 0.546 241 A N 0.804 123.757 122.820 0.222 0.000 2.388 241 A HA 0.663 4.969 4.320 -0.023 0.000 0.257 241 A C 0.262 177.938 177.584 0.155 0.000 1.095 241 A CA -0.263 51.903 52.037 0.215 0.000 0.791 241 A CB 0.362 19.560 19.000 0.330 0.000 1.029 241 A HN 0.488 nan 8.150 nan 0.000 0.489 242 K N 0.587 121.034 120.400 0.077 0.000 2.532 242 K HA 0.607 4.913 4.320 -0.023 0.000 0.265 242 K C -0.679 175.830 176.600 -0.151 0.000 0.948 242 K CA -0.518 55.784 56.287 0.024 0.000 0.842 242 K CB 1.536 34.035 32.500 -0.002 0.000 1.392 242 K HN 0.417 nan 8.250 nan 0.000 0.436 243 S N 0.783 116.277 115.700 -0.343 0.000 2.523 243 S HA 0.173 4.630 4.470 -0.023 0.000 0.275 243 S C -0.591 173.836 174.600 -0.288 0.000 1.281 243 S CA -0.449 57.380 58.200 -0.618 0.000 1.050 243 S CB 0.486 63.220 63.200 -0.776 0.000 0.937 243 S HN 0.564 nan 8.310 nan 0.000 0.492 244 S N 3.604 119.168 115.700 -0.227 0.000 2.498 244 S HA 0.325 4.781 4.470 -0.023 0.000 0.324 244 S C 1.077 175.631 174.600 -0.078 0.000 1.071 244 S CA -0.526 57.610 58.200 -0.106 0.000 1.113 244 S CB 1.141 64.314 63.200 -0.046 0.000 0.976 244 S HN 0.828 nan 8.310 nan 0.000 0.462 245 S N 3.938 119.598 115.700 -0.067 0.000 2.368 245 S HA -0.117 4.339 4.470 -0.023 0.000 0.225 245 S C 2.093 176.680 174.600 -0.022 0.000 1.030 245 S CA 2.170 60.343 58.200 -0.046 0.000 0.999 245 S CB -0.560 62.616 63.200 -0.041 0.000 0.844 245 S HN 0.932 nan 8.310 nan 0.000 0.459 246 S N 0.442 116.132 115.700 -0.018 0.000 2.387 246 S HA 0.022 4.478 4.470 -0.023 0.000 0.226 246 S C 1.805 176.404 174.600 -0.002 0.000 1.026 246 S CA 1.104 59.297 58.200 -0.011 0.000 0.972 246 S CB -0.681 62.512 63.200 -0.012 0.000 0.814 246 S HN 0.354 nan 8.310 nan 0.000 0.477 247 V N 1.459 121.383 119.914 0.015 0.000 2.719 247 V HA 0.283 4.389 4.120 -0.023 0.000 0.252 247 V C 1.852 177.989 176.094 0.073 0.000 1.065 247 V CA 0.935 63.258 62.300 0.039 0.000 1.086 247 V CB -1.143 30.738 31.823 0.097 0.000 0.700 247 V HN 0.858 nan 8.190 nan 0.000 0.467 248 G N -0.706 108.150 108.800 0.094 0.000 2.167 248 G HA2 0.218 4.164 3.960 -0.023 0.000 0.194 248 G HA3 0.218 4.164 3.960 -0.023 0.000 0.194 248 G C 0.269 175.307 174.900 0.231 0.000 1.027 248 G CA -0.168 45.003 45.100 0.118 0.000 0.717 248 G HN 1.359 nan 8.290 nan 0.000 0.501 249 G N -1.829 107.062 108.800 0.152 0.000 2.327 249 G HA2 0.526 4.472 3.960 -0.023 0.000 0.291 249 G HA3 0.526 4.472 3.960 -0.023 0.000 0.291 249 G C -0.796 173.926 174.900 -0.297 0.000 1.290 249 G CA -0.550 44.531 45.100 -0.031 0.000 0.857 249 G HN 0.710 nan 8.290 nan 0.000 0.520 250 Y N -0.452 119.558 120.300 -0.483 0.000 2.442 250 Y HA 0.466 5.004 4.550 -0.020 0.000 0.330 250 Y C 0.978 176.461 175.900 -0.694 0.000 1.129 250 Y CA 0.186 57.874 58.100 -0.687 0.000 1.365 250 Y CB 1.253 38.938 38.460 -1.291 0.000 1.233 250 Y HN 0.304 nan 8.280 nan 0.000 0.529 251 V N 4.861 124.608 119.914 -0.278 0.000 3.001 251 V HA 0.623 4.729 4.120 -0.023 0.000 0.314 251 V C -0.669 175.407 176.094 -0.030 0.000 1.099 251 V CA -1.021 61.197 62.300 -0.138 0.000 0.989 251 V CB 2.003 33.794 31.823 -0.054 0.000 1.040 251 V HN 0.610 nan 8.190 nan 0.000 0.434 252 F N 1.435 121.334 119.950 -0.084 0.000 2.741 252 F HA 0.838 5.353 4.527 -0.019 0.000 0.313 252 F C -3.273 172.562 175.800 0.058 0.000 1.153 252 F CA -2.925 55.077 58.000 0.003 0.000 0.931 252 F CB 1.137 40.183 39.000 0.078 0.000 1.335 252 F HN 0.245 nan 8.300 nan 0.000 0.460 253 P HA 0.193 nan 4.420 nan 0.000 0.271 253 P C 0.296 177.574 177.300 -0.037 0.000 1.226 253 P CA -0.208 62.883 63.100 -0.016 0.000 0.765 253 P CB 0.886 32.646 31.700 0.100 0.000 0.835 254 c N 1.640 120.152 118.600 -0.147 0.000 2.410 254 c HA -0.130 4.426 4.570 -0.023 0.000 0.281 254 c C 2.497 176.668 174.090 0.136 0.000 1.318 254 c CA 1.830 58.135 56.329 -0.040 0.000 1.776 254 c CB -1.789 40.690 42.510 -0.050 0.000 1.942 254 c HN 0.651 nan 8.230 nan 0.000 0.508 255 S N 0.970 116.741 115.700 0.118 0.000 2.561 255 S HA 0.243 4.699 4.470 -0.023 0.000 0.225 255 S C 0.833 175.533 174.600 0.167 0.000 0.977 255 S CA 0.549 58.823 58.200 0.124 0.000 0.926 255 S CB -0.332 62.917 63.200 0.083 0.000 0.769 255 S HN 0.595 nan 8.310 nan 0.000 0.533 256 A N 1.679 124.650 122.820 0.253 0.000 2.483 256 A HA 0.471 4.778 4.320 -0.023 0.000 0.238 256 A C 0.347 178.049 177.584 0.197 0.000 1.070 256 A CA -0.069 52.114 52.037 0.243 0.000 0.770 256 A CB -0.045 19.167 19.000 0.353 0.000 1.008 256 A HN 0.329 nan 8.150 nan 0.000 0.497 257 T N 3.877 118.502 114.554 0.117 0.000 2.781 257 T HA 0.433 4.769 4.350 -0.023 0.000 0.305 257 T C 0.115 174.838 174.700 0.038 0.000 1.001 257 T CA -0.027 62.124 62.100 0.085 0.000 0.950 257 T CB -0.166 68.738 68.868 0.059 0.000 0.955 257 T HN 0.434 nan 8.240 nan 0.000 0.471 258 L N 5.854 127.092 121.223 0.025 0.000 2.417 258 L HA 0.365 4.691 4.340 -0.023 0.000 0.268 258 L C -1.510 175.336 176.870 -0.039 0.000 1.158 258 L CA -2.030 52.778 54.840 -0.053 0.000 0.819 258 L CB 0.270 42.292 42.059 -0.062 0.000 1.112 258 L HN 0.342 nan 8.230 nan 0.000 0.458 259 P HA 0.092 nan 4.420 nan 0.000 0.274 259 P C -0.552 176.798 177.300 0.084 0.000 1.237 259 P CA -0.505 62.564 63.100 -0.053 0.000 0.793 259 P CB 0.893 32.493 31.700 -0.167 0.000 0.977 260 S N 1.223 116.957 115.700 0.055 0.000 2.596 260 S HA 0.384 4.841 4.470 -0.023 0.000 0.260 260 S C -0.491 174.236 174.600 0.211 0.000 1.336 260 S CA -0.334 57.911 58.200 0.074 0.000 0.993 260 S CB 0.069 63.260 63.200 -0.014 0.000 0.923 260 S HN 0.460 nan 8.310 nan 0.000 0.567 261 F N 0.275 120.226 119.950 0.001 0.000 2.539 261 F HA 0.493 5.007 4.527 -0.022 0.000 0.318 261 F C -0.557 175.280 175.800 0.062 0.000 1.135 261 F CA -0.276 57.739 58.000 0.024 0.000 0.915 261 F CB 1.930 40.831 39.000 -0.166 0.000 1.176 261 F HN 0.671 nan 8.300 nan 0.000 0.440 262 T N 7.139 121.469 114.554 -0.374 0.000 2.797 262 T HA 0.546 4.882 4.350 -0.023 0.000 0.279 262 T C -0.964 173.669 174.700 -0.112 0.000 0.991 262 T CA -0.265 61.728 62.100 -0.178 0.000 0.979 262 T CB 0.715 69.507 68.868 -0.127 0.000 0.943 262 T HN 0.412 nan 8.240 nan 0.000 0.444 263 F N -0.031 119.962 119.950 0.071 0.000 2.538 263 F HA 0.867 5.383 4.527 -0.019 0.000 0.325 263 F C 0.315 176.239 175.800 0.206 0.000 1.066 263 F CA -1.498 56.626 58.000 0.207 0.000 0.946 263 F CB 0.894 40.136 39.000 0.405 0.000 1.199 263 F HN 0.611 nan 8.300 nan 0.000 0.473 264 G N 0.944 110.052 108.800 0.513 0.000 2.377 264 G HA2 0.534 4.480 3.960 -0.023 0.000 0.299 264 G HA3 0.534 4.480 3.960 -0.023 0.000 0.299 264 G C -1.587 173.498 174.900 0.308 0.000 1.150 264 G CA -0.796 44.516 45.100 0.354 0.000 0.847 264 G HN 0.700 nan 8.290 nan 0.000 0.501 265 V N 2.978 122.955 119.914 0.106 0.000 2.340 265 V HA 0.634 4.740 4.120 -0.023 0.000 0.277 265 V C 1.078 177.213 176.094 0.068 0.000 1.017 265 V CA 0.392 62.755 62.300 0.106 0.000 0.820 265 V CB 0.097 31.841 31.823 -0.131 0.000 1.028 265 V HN 1.587 nan 8.190 nan 0.000 0.436 266 G N 4.925 113.803 108.800 0.131 0.000 2.611 266 G HA2 -0.316 3.630 3.960 -0.023 0.000 0.301 266 G HA3 -0.316 3.630 3.960 -0.023 0.000 0.301 266 G C 1.117 176.021 174.900 0.006 0.000 1.233 266 G CA 0.609 45.753 45.100 0.073 0.000 0.993 266 G HN 0.704 nan 8.290 nan 0.000 0.553 267 S N 1.226 116.904 115.700 -0.036 0.000 2.522 267 S HA 0.450 4.907 4.470 -0.023 0.000 0.227 267 S C 1.293 175.800 174.600 -0.155 0.000 0.986 267 S CA 1.216 59.354 58.200 -0.104 0.000 0.929 267 S CB -0.239 62.914 63.200 -0.079 0.000 0.769 267 S HN 1.342 nan 8.310 nan 0.000 0.529 268 A N 1.919 124.664 122.820 -0.124 0.000 2.257 268 A HA 0.715 5.021 4.320 -0.023 0.000 0.289 268 A C 0.195 177.659 177.584 -0.200 0.000 1.095 268 A CA -0.492 51.454 52.037 -0.152 0.000 0.836 268 A CB 0.564 19.489 19.000 -0.125 0.000 1.111 268 A HN 0.187 nan 8.150 nan 0.000 0.497 269 R N 0.518 120.882 120.500 -0.227 0.000 2.574 269 R HA 0.456 4.783 4.340 -0.023 0.000 0.288 269 R C -1.548 174.549 176.300 -0.338 0.000 1.004 269 R CA -0.586 55.353 56.100 -0.267 0.000 0.895 269 R CB 1.448 31.605 30.300 -0.239 0.000 1.191 269 R HN 0.569 nan 8.270 nan 0.000 0.444 270 I N 3.285 123.515 120.570 -0.566 0.000 2.362 270 I HA 0.305 4.461 4.170 -0.023 0.000 0.289 270 I C 0.108 175.932 176.117 -0.488 0.000 0.994 270 I CA -0.905 60.007 61.300 -0.648 0.000 1.158 270 I CB 1.845 39.154 38.000 -1.151 0.000 1.315 270 I HN 0.165 nan 8.210 nan 0.000 0.451 271 V N 7.536 127.292 119.914 -0.264 0.000 2.350 271 V HA 0.382 4.488 4.120 -0.023 0.000 0.276 271 V C 0.415 176.429 176.094 -0.134 0.000 1.028 271 V CA -0.556 61.647 62.300 -0.162 0.000 0.860 271 V CB 1.518 33.255 31.823 -0.143 0.000 0.990 271 V HN 0.417 nan 8.190 nan 0.000 0.453 272 I N 7.866 128.414 120.570 -0.035 0.000 2.322 272 I HA 0.274 4.430 4.170 -0.023 0.000 0.292 272 I C -2.173 173.810 176.117 -0.224 0.000 1.060 272 I CA -1.772 59.474 61.300 -0.090 0.000 1.309 272 I CB 1.227 39.303 38.000 0.128 0.000 1.415 272 I HN 0.386 nan 8.210 nan 0.000 0.492 273 P HA 0.004 nan 4.420 nan 0.000 0.267 273 P C 1.066 178.247 177.300 -0.198 0.000 1.200 273 P CA 0.062 62.925 63.100 -0.394 0.000 0.772 273 P CB 0.781 32.105 31.700 -0.628 0.000 0.855 274 G N 2.023 110.782 108.800 -0.067 0.000 2.469 274 G HA2 -0.276 3.670 3.960 -0.023 0.000 0.220 274 G HA3 -0.276 3.670 3.960 -0.023 0.000 0.220 274 G C 0.981 175.928 174.900 0.078 0.000 1.136 274 G CA 0.684 45.797 45.100 0.020 0.000 0.759 274 G HN 0.414 nan 8.290 nan 0.000 0.562 275 D N -0.227 120.227 120.400 0.089 0.000 2.182 275 D HA -0.095 4.531 4.640 -0.023 0.000 0.201 275 D C 1.980 178.465 176.300 0.309 0.000 0.986 275 D CA 0.670 54.796 54.000 0.211 0.000 0.847 275 D CB -0.252 40.678 40.800 0.217 0.000 0.942 275 D HN 0.385 nan 8.370 nan 0.000 0.467 276 Y N 0.378 120.607 120.300 -0.120 0.000 2.421 276 Y HA 0.035 4.577 4.550 -0.015 0.000 0.292 276 Y C 2.234 178.241 175.900 0.179 0.000 1.136 276 Y CA -0.049 58.033 58.100 -0.029 0.000 1.255 276 Y CB -0.545 37.850 38.460 -0.109 0.000 0.991 276 Y HN 0.048 nan 8.280 nan 0.000 0.552 277 I N -0.688 120.047 120.570 0.275 0.000 3.419 277 I HA -0.064 4.093 4.170 -0.023 0.000 0.286 277 I C 0.350 176.681 176.117 0.357 0.000 1.268 277 I CA 0.329 61.745 61.300 0.194 0.000 1.414 277 I CB -0.035 37.922 38.000 -0.073 0.000 1.074 277 I HN -0.081 nan 8.210 nan 0.000 0.457 278 D N 0.945 121.595 120.400 0.415 0.000 2.374 278 D HA -0.049 4.577 4.640 -0.023 0.000 0.240 278 D C 0.402 177.020 176.300 0.529 0.000 1.229 278 D CA -0.074 54.284 54.000 0.597 0.000 0.895 278 D CB 0.298 41.430 40.800 0.554 0.000 1.046 278 D HN 0.074 nan 8.370 nan 0.000 0.498 279 F N 3.147 123.369 119.950 0.453 0.000 2.731 279 F HA 0.298 4.810 4.527 -0.024 0.000 0.304 279 F C 1.220 177.199 175.800 0.298 0.000 1.133 279 F CA 0.960 59.176 58.000 0.360 0.000 1.380 279 F CB -0.170 39.054 39.000 0.374 0.000 1.079 279 F HN 0.600 nan 8.300 nan 0.000 0.550 280 G N 0.799 109.728 108.800 0.214 0.000 2.712 280 G HA2 -0.164 3.782 3.960 -0.023 0.000 0.683 280 G HA3 -0.164 3.782 3.960 -0.023 0.000 0.683 280 G C -2.974 171.982 174.900 0.094 0.000 1.320 280 G CA -1.191 43.954 45.100 0.075 0.000 0.847 280 G HN 0.013 nan 8.290 nan 0.000 0.553 281 P HA 0.293 nan 4.420 nan 0.000 0.271 281 P C 1.560 178.877 177.300 0.028 0.000 1.218 281 P CA 0.070 63.170 63.100 0.000 0.000 0.780 281 P CB 0.298 31.986 31.700 -0.021 0.000 0.901 282 I N -0.193 120.387 120.570 0.018 0.000 2.394 282 I HA -0.081 4.075 4.170 -0.023 0.000 0.251 282 I C 0.522 176.633 176.117 -0.010 0.000 1.136 282 I CA 1.023 62.333 61.300 0.016 0.000 1.425 282 I CB -0.405 37.605 38.000 0.017 0.000 1.079 282 I HN 0.273 nan 8.210 nan 0.000 0.425 283 S N -0.451 115.241 115.700 -0.013 0.000 2.579 283 S HA 0.415 4.872 4.470 -0.023 0.000 0.272 283 S C -0.126 174.463 174.600 -0.019 0.000 1.141 283 S CA -0.746 57.444 58.200 -0.017 0.000 0.843 283 S CB 1.320 64.508 63.200 -0.019 0.000 1.122 283 S HN 0.141 nan 8.310 nan 0.000 0.468 284 T N 1.958 116.499 114.554 -0.021 0.000 2.866 284 T HA 0.430 4.766 4.350 -0.023 0.000 0.293 284 T C 1.557 176.244 174.700 -0.022 0.000 1.005 284 T CA 1.422 63.508 62.100 -0.024 0.000 1.162 284 T CB -0.335 68.518 68.868 -0.024 0.000 0.968 284 T HN 1.942 nan 8.240 nan 0.000 0.530 285 G N 2.916 111.703 108.800 -0.022 0.000 2.179 285 G HA2 -0.289 3.657 3.960 -0.023 0.000 0.260 285 G HA3 -0.289 3.657 3.960 -0.023 0.000 0.260 285 G C 0.483 175.371 174.900 -0.020 0.000 0.977 285 G CA 0.283 45.371 45.100 -0.020 0.000 0.641 285 G HN 0.948 nan 8.290 nan 0.000 0.533 286 S N -0.167 115.519 115.700 -0.023 0.000 2.573 286 S HA 0.482 4.938 4.470 -0.023 0.000 0.277 286 S C 1.711 176.291 174.600 -0.034 0.000 1.346 286 S CA 0.752 58.936 58.200 -0.027 0.000 1.034 286 S CB 0.830 64.013 63.200 -0.029 0.000 0.879 286 S HN 0.628 nan 8.310 nan 0.000 0.528 287 S N 2.207 117.886 115.700 -0.034 0.000 2.527 287 S HA 0.111 4.567 4.470 -0.023 0.000 0.222 287 S C 0.374 174.928 174.600 -0.076 0.000 0.985 287 S CA -0.121 58.056 58.200 -0.039 0.000 0.921 287 S CB 0.177 63.363 63.200 -0.022 0.000 0.772 287 S HN 0.570 nan 8.310 nan 0.000 0.529 288 S N 0.998 116.641 115.700 -0.095 0.000 2.462 288 S HA 0.508 4.964 4.470 -0.023 0.000 0.294 288 S C -0.263 174.221 174.600 -0.194 0.000 1.144 288 S CA -0.615 57.492 58.200 -0.154 0.000 1.088 288 S CB 1.021 64.167 63.200 -0.090 0.000 1.009 288 S HN 0.310 nan 8.310 nan 0.000 0.484 289 c N 2.792 121.141 118.600 -0.418 0.000 2.529 289 c HA 0.615 5.171 4.570 -0.023 0.000 0.329 289 c C -0.228 173.718 174.090 -0.240 0.000 1.194 289 c CA -0.866 55.220 56.329 -0.404 0.000 1.779 289 c CB 0.631 42.741 42.510 -0.667 0.000 2.322 289 c HN 0.880 nan 8.230 nan 0.000 0.500 290 F N 1.694 121.636 119.950 -0.014 0.000 2.394 290 F HA 0.559 5.073 4.527 -0.022 0.000 0.340 290 F C 0.819 176.874 175.800 0.424 0.000 1.105 290 F CA 0.086 58.177 58.000 0.151 0.000 1.124 290 F CB 0.788 39.892 39.000 0.173 0.000 1.145 290 F HN 0.701 nan 8.300 nan 0.000 0.505 291 G N 2.643 111.327 108.800 -0.194 0.000 2.467 291 G HA2 0.375 4.321 3.960 -0.023 0.000 0.257 291 G HA3 0.375 4.321 3.960 -0.023 0.000 0.257 291 G C 0.776 175.755 174.900 0.132 0.000 1.227 291 G CA -0.209 45.002 45.100 0.186 0.000 0.835 291 G HN 1.032 nan 8.290 nan 0.000 0.556 292 G N 0.365 109.356 108.800 0.318 0.000 2.880 292 G HA2 0.193 4.139 3.960 -0.023 0.000 0.209 292 G HA3 0.193 4.139 3.960 -0.023 0.000 0.209 292 G C 0.519 175.333 174.900 -0.144 0.000 1.157 292 G CA -0.080 45.089 45.100 0.114 0.000 0.779 292 G HN 0.519 nan 8.290 nan 0.000 0.539 293 I N 0.957 121.451 120.570 -0.126 0.000 2.389 293 I HA 0.385 4.541 4.170 -0.023 0.000 0.288 293 I C -0.860 175.206 176.117 -0.084 0.000 0.999 293 I CA -0.619 60.479 61.300 -0.335 0.000 1.129 293 I CB 1.866 39.427 38.000 -0.731 0.000 1.288 293 I HN -0.052 nan 8.210 nan 0.000 0.444 294 Q N 3.328 122.982 119.800 -0.244 0.000 2.456 294 Q HA 0.367 4.694 4.340 -0.023 0.000 0.283 294 Q C -0.723 175.302 176.000 0.041 0.000 1.084 294 Q CA -0.754 55.025 55.803 -0.039 0.000 0.801 294 Q CB 2.455 31.142 28.738 -0.084 0.000 1.434 294 Q HN 0.600 nan 8.270 nan 0.000 0.419 295 S N 0.205 116.017 115.700 0.187 0.000 2.549 295 S HA 0.065 4.522 4.470 -0.023 0.000 0.283 295 S C 0.955 175.675 174.600 0.200 0.000 1.320 295 S CA 0.326 58.617 58.200 0.152 0.000 1.058 295 S CB 0.351 63.650 63.200 0.164 0.000 0.882 295 S HN 0.619 nan 8.310 nan 0.000 0.498 296 S N 4.002 119.766 115.700 0.107 0.000 2.593 296 S HA 0.158 4.614 4.470 -0.023 0.000 0.217 296 S C 1.740 176.342 174.600 0.004 0.000 0.966 296 S CA 0.225 58.456 58.200 0.051 0.000 0.914 296 S CB -0.278 62.917 63.200 -0.008 0.000 0.776 296 S HN 0.851 nan 8.310 nan 0.000 0.523 297 A N 2.063 124.898 122.820 0.025 0.000 1.908 297 A HA 0.157 4.463 4.320 -0.023 0.000 0.218 297 A C 2.282 179.865 177.584 -0.002 0.000 1.181 297 A CA 1.511 53.555 52.037 0.011 0.000 0.627 297 A CB -1.600 17.414 19.000 0.024 0.000 0.818 297 A HN 0.655 nan 8.150 nan 0.000 0.445 298 G N -0.557 108.241 108.800 -0.004 0.000 2.448 298 G HA2 -0.034 3.912 3.960 -0.023 0.000 0.218 298 G HA3 -0.034 3.912 3.960 -0.023 0.000 0.218 298 G C 1.421 176.293 174.900 -0.047 0.000 1.135 298 G CA 1.006 46.095 45.100 -0.018 0.000 0.784 298 G HN 0.503 nan 8.290 nan 0.000 0.543 299 I N -0.056 120.463 120.570 -0.084 0.000 2.703 299 I HA 0.166 4.323 4.170 -0.023 0.000 0.259 299 I C 2.234 178.314 176.117 -0.061 0.000 1.151 299 I CA 0.782 62.015 61.300 -0.112 0.000 1.470 299 I CB 0.078 37.946 38.000 -0.220 0.000 1.112 299 I HN 0.302 nan 8.210 nan 0.000 0.437 300 G N 2.011 110.785 108.800 -0.044 0.000 2.179 300 G HA2 -0.283 3.663 3.960 -0.023 0.000 0.260 300 G HA3 -0.283 3.663 3.960 -0.023 0.000 0.260 300 G C 0.070 174.960 174.900 -0.017 0.000 0.977 300 G CA 0.306 45.395 45.100 -0.019 0.000 0.641 300 G HN 0.380 nan 8.290 nan 0.000 0.533 301 I N 0.153 120.696 120.570 -0.044 0.000 2.752 301 I HA 0.396 4.552 4.170 -0.023 0.000 0.295 301 I C -1.041 175.030 176.117 -0.076 0.000 1.219 301 I CA -1.222 60.050 61.300 -0.047 0.000 1.030 301 I CB 1.445 39.414 38.000 -0.051 0.000 1.259 301 I HN 0.001 nan 8.210 nan 0.000 0.423 302 N N 7.589 126.241 118.700 -0.081 0.000 2.520 302 N HA 0.451 5.178 4.740 -0.023 0.000 0.273 302 N C -1.025 174.411 175.510 -0.123 0.000 1.155 302 N CA 0.196 53.163 53.050 -0.138 0.000 0.967 302 N CB 1.450 39.815 38.487 -0.204 0.000 1.092 302 N HN 0.406 nan 8.380 nan 0.000 0.457 303 I N 2.192 122.675 120.570 -0.146 0.000 2.468 303 I HA 0.234 4.390 4.170 -0.023 0.000 0.285 303 I C -0.636 175.411 176.117 -0.117 0.000 1.039 303 I CA -0.613 60.676 61.300 -0.019 0.000 1.074 303 I CB 0.953 38.997 38.000 0.073 0.000 1.228 303 I HN 0.275 nan 8.210 nan 0.000 0.436 304 F N 5.072 125.073 119.950 0.084 0.000 2.619 304 F HA 0.340 4.852 4.527 -0.025 0.000 0.350 304 F C 1.339 177.224 175.800 0.142 0.000 1.259 304 F CA -0.172 57.873 58.000 0.075 0.000 1.204 304 F CB 0.243 39.340 39.000 0.160 0.000 1.556 304 F HN 0.482 nan 8.300 nan 0.000 0.650 305 G N 1.038 109.952 108.800 0.190 0.000 2.510 305 G HA2 0.035 3.982 3.960 -0.023 0.000 0.280 305 G HA3 0.035 3.982 3.960 -0.023 0.000 0.280 305 G C 0.670 175.687 174.900 0.195 0.000 1.386 305 G CA -0.436 44.784 45.100 0.199 0.000 1.047 305 G HN 0.353 nan 8.290 nan 0.000 0.527 306 D N -0.976 119.543 120.400 0.198 0.000 2.149 306 D HA -0.140 4.486 4.640 -0.023 0.000 0.198 306 D C 2.707 179.144 176.300 0.228 0.000 0.990 306 D CA 0.740 54.870 54.000 0.216 0.000 0.839 306 D CB -0.385 40.612 40.800 0.328 0.000 0.948 306 D HN 0.054 nan 8.370 nan 0.000 0.460 307 V N 1.450 121.488 119.914 0.208 0.000 2.324 307 V HA -0.303 3.803 4.120 -0.023 0.000 0.250 307 V C 2.500 178.755 176.094 0.269 0.000 1.060 307 V CA 2.099 64.538 62.300 0.232 0.000 1.042 307 V CB -0.726 31.176 31.823 0.131 0.000 0.650 307 V HN 0.236 nan 8.190 nan 0.000 0.450 308 A N -0.619 122.338 122.820 0.228 0.000 1.874 308 A HA -0.032 4.274 4.320 -0.023 0.000 0.214 308 A C 2.147 179.977 177.584 0.410 0.000 1.189 308 A CA 1.359 53.604 52.037 0.346 0.000 0.615 308 A CB -0.451 18.714 19.000 0.275 0.000 0.830 308 A HN 0.482 nan 8.150 nan 0.000 0.443 309 L N 0.242 121.659 121.223 0.322 0.000 2.131 309 L HA -0.197 4.129 4.340 -0.023 0.000 0.210 309 L C 2.507 179.490 176.870 0.190 0.000 1.092 309 L CA 1.811 56.812 54.840 0.267 0.000 0.759 309 L CB -0.540 41.628 42.059 0.182 0.000 0.903 309 L HN 0.601 nan 8.230 nan 0.000 0.435 310 K N 0.796 121.308 120.400 0.186 0.000 2.439 310 K HA -0.028 4.278 4.320 -0.023 0.000 0.197 310 K C 1.676 178.465 176.600 0.314 0.000 1.041 310 K CA 1.074 57.454 56.287 0.155 0.000 0.970 310 K CB -0.110 32.457 32.500 0.111 0.000 0.773 310 K HN 0.184 nan 8.250 nan 0.000 0.479 311 A N 0.855 123.905 122.820 0.383 0.000 2.238 311 A HA 0.404 4.711 4.320 -0.023 0.000 0.208 311 A C 0.737 178.436 177.584 0.192 0.000 1.177 311 A CA 0.313 52.531 52.037 0.301 0.000 0.804 311 A CB -0.105 19.003 19.000 0.181 0.000 0.823 311 A HN 0.487 nan 8.150 nan 0.000 0.482 312 A N -1.338 121.604 122.820 0.204 0.000 2.527 312 A HA 0.668 4.974 4.320 -0.023 0.000 0.293 312 A C -1.114 176.544 177.584 0.124 0.000 1.117 312 A CA -0.582 51.557 52.037 0.171 0.000 0.723 312 A CB 0.655 19.826 19.000 0.285 0.000 1.313 312 A HN 0.529 nan 8.150 nan 0.000 0.411 313 F N 1.792 121.699 119.950 -0.072 0.000 2.391 313 F HA 0.590 5.103 4.527 -0.024 0.000 0.359 313 F C -0.675 174.917 175.800 -0.348 0.000 1.122 313 F CA -0.300 57.598 58.000 -0.171 0.000 1.120 313 F CB 1.151 40.078 39.000 -0.122 0.000 1.142 313 F HN 0.284 nan 8.300 nan 0.000 0.483 314 V N 7.051 126.459 119.914 -0.844 0.000 2.448 314 V HA 0.414 4.520 4.120 -0.023 0.000 0.295 314 V C -0.643 174.784 176.094 -1.111 0.000 1.025 314 V CA -0.914 60.782 62.300 -1.008 0.000 0.859 314 V CB 1.482 32.767 31.823 -0.898 0.000 0.988 314 V HN 0.538 nan 8.190 nan 0.000 0.431 315 V N 5.278 124.529 119.914 -1.104 0.000 2.370 315 V HA 0.456 4.563 4.120 -0.023 0.000 0.283 315 V C -0.637 174.845 176.094 -1.020 0.000 1.023 315 V CA -0.341 61.455 62.300 -0.840 0.000 0.857 315 V CB 1.142 32.684 31.823 -0.468 0.000 0.985 315 V HN 0.687 nan 8.190 nan 0.000 0.443 316 F N 3.676 122.956 119.950 -1.117 0.000 2.303 316 F HA 0.380 4.893 4.527 -0.023 0.000 0.368 316 F C 0.614 175.991 175.800 -0.705 0.000 1.105 316 F CA -0.580 56.556 58.000 -1.440 0.000 1.153 316 F CB 0.663 38.031 39.000 -2.721 0.000 1.362 316 F HN 0.484 nan 8.300 nan 0.000 0.511 317 N N 2.139 120.826 118.700 -0.021 0.000 2.415 317 N HA 0.239 4.966 4.740 -0.023 0.000 0.246 317 N C 0.615 176.449 175.510 0.540 0.000 1.078 317 N CA -0.176 53.011 53.050 0.228 0.000 0.942 317 N CB 1.227 39.795 38.487 0.136 0.000 1.140 317 N HN 0.647 nan 8.380 nan 0.000 0.501 318 G N 2.083 111.275 108.800 0.653 0.000 3.702 318 G HA2 0.411 4.357 3.960 -0.023 0.000 0.288 318 G HA3 0.411 4.357 3.960 -0.023 0.000 0.288 318 G C 0.501 175.585 174.900 0.305 0.000 1.193 318 G CA -0.027 45.477 45.100 0.672 0.000 0.952 318 G HN 0.792 nan 8.290 nan 0.000 0.544 319 A N -0.249 122.711 122.820 0.234 0.000 2.433 319 A HA 0.391 4.697 4.320 -0.023 0.000 0.250 319 A C 1.876 179.527 177.584 0.111 0.000 1.113 319 A CA 0.787 52.900 52.037 0.127 0.000 0.794 319 A CB 0.063 19.114 19.000 0.085 0.000 1.067 319 A HN 0.211 nan 8.150 nan 0.000 0.510 320 T N 0.261 114.850 114.554 0.058 0.000 2.803 320 T HA -0.051 4.285 4.350 -0.023 0.000 0.269 320 T C 0.793 175.509 174.700 0.026 0.000 1.052 320 T CA 2.001 64.123 62.100 0.036 0.000 1.136 320 T CB -0.293 68.585 68.868 0.015 0.000 0.864 320 T HN 0.650 nan 8.240 nan 0.000 0.467 321 T N 4.028 118.601 114.554 0.032 0.000 2.832 321 T HA 0.386 4.722 4.350 -0.023 0.000 0.313 321 T C -2.533 172.209 174.700 0.070 0.000 1.035 321 T CA -1.343 60.771 62.100 0.024 0.000 0.950 321 T CB 1.393 70.270 68.868 0.015 0.000 0.984 321 T HN 0.087 nan 8.240 nan 0.000 0.486 322 P HA 0.405 nan 4.420 nan 0.000 0.274 322 P C -0.192 177.245 177.300 0.228 0.000 1.237 322 P CA -0.378 62.861 63.100 0.231 0.000 0.793 322 P CB 0.668 32.512 31.700 0.240 0.000 0.977 323 T N -1.397 113.344 114.554 0.312 0.000 2.841 323 T HA 0.714 5.051 4.350 -0.023 0.000 0.296 323 T C -0.999 173.861 174.700 0.266 0.000 1.166 323 T CA -0.866 61.391 62.100 0.261 0.000 1.007 323 T CB 0.683 69.650 68.868 0.165 0.000 1.253 323 T HN 0.145 nan 8.240 nan 0.000 0.511 324 L N 0.740 122.027 121.223 0.107 0.000 2.362 324 L HA 0.758 5.084 4.340 -0.023 0.000 0.275 324 L C 0.451 177.103 176.870 -0.363 0.000 0.998 324 L CA -0.820 53.844 54.840 -0.294 0.000 0.820 324 L CB 2.049 43.763 42.059 -0.575 0.000 1.270 324 L HN 1.076 nan 8.230 nan 0.000 0.415 325 G N 1.953 110.328 108.800 -0.709 0.000 2.452 325 G HA2 0.728 4.674 3.960 -0.023 0.000 0.324 325 G HA3 0.728 4.674 3.960 -0.023 0.000 0.324 325 G C -1.508 172.793 174.900 -0.999 0.000 1.214 325 G CA -0.253 44.265 45.100 -0.971 0.000 0.947 325 G HN 0.261 nan 8.290 nan 0.000 0.478 326 F N 0.523 120.095 119.950 -0.630 0.000 2.540 326 F HA 0.728 5.241 4.527 -0.022 0.000 0.317 326 F C 0.415 175.988 175.800 -0.380 0.000 1.104 326 F CA -0.631 57.095 58.000 -0.457 0.000 0.913 326 F CB 2.783 41.561 39.000 -0.369 0.000 1.170 326 F HN 0.692 nan 8.300 nan 0.000 0.450 327 A N 1.483 124.237 122.820 -0.111 0.000 2.454 327 A HA 0.772 5.078 4.320 -0.023 0.000 0.302 327 A C -0.608 176.981 177.584 0.007 0.000 1.079 327 A CA -0.718 51.253 52.037 -0.110 0.000 0.731 327 A CB 1.138 19.959 19.000 -0.300 0.000 1.299 327 A HN 0.627 nan 8.150 nan 0.000 0.413 328 S N 0.520 116.217 115.700 -0.005 0.000 2.589 328 S HA 0.442 4.899 4.470 -0.023 0.000 0.265 328 S C 0.254 174.898 174.600 0.072 0.000 1.342 328 S CA 0.073 58.279 58.200 0.011 0.000 1.005 328 S CB 0.365 63.546 63.200 -0.031 0.000 0.909 328 S HN 0.793 nan 8.310 nan 0.000 0.555 329 K N 0.000 120.438 120.400 0.063 0.000 2.780 329 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 329 K CA 0.000 56.333 56.287 0.076 0.000 0.838 329 K CB 0.000 32.578 32.500 0.130 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543