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 1pz3_1_B DATA FIRST_RESID 5 DATA SEQUENCE KATMIIEKDF KIAEIDKRIY GSFIEHLGRA VYGGIYEPGH PQADENGFRQ DATA SEQUENCE DVIELVKELQ VPIIRYPGGN FVSGYNWEDG VGPKEQRPRR LDLAWKSVET DATA SEQUENCE NEIGLNEFMD WAKMVGAEVN MAVNLGTRGI DAARNLVEYC NHPSGSYYSD DATA SEQUENCE LRIAHGYKEP HKIKTWCLGN EMDGPWQIGH KTAVEYGRIA CEAAKVMKWV DATA SEQUENCE DPTIELVVCG SSNRNMPTFA EWEATVLDHT YDHVDYISLH QYYGNRDNDT DATA SEQUENCE ANYLALSLEM DDFIRSVVAI ADYVKAKKRS KKTIHLSFDE WNVWYHSNEA DATA SEQUENCE DKLIEPWTVA PPLLEDIYNF EDALLVGCML ITLMKHADRV KIACLAQLVN DATA SEQUENCE VIAPIMTEKN GPAWKQTIYY PFMHASVYGR GVALHPVISS PKYDSKDFTD DATA SEQUENCE VPYLESIAVY NEEKEEVTIF AVNRDMEDAL LLECDVRSFE DYRVIEHIVL DATA SEQUENCE EHDNVKQTNS AQSSPVVPHR NGDAQLSDRK VSATLPKLSW NVIRLGK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.608 176.600 0.013 0.000 0.988 5 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 5 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 6 A N 1.573 124.399 122.820 0.011 0.000 2.539 6 A HA 0.819 5.140 4.320 0.000 0.000 0.296 6 A C -0.909 176.675 177.584 -0.001 0.000 1.073 6 A CA -0.489 51.559 52.037 0.017 0.000 0.700 6 A CB 1.695 20.714 19.000 0.032 0.000 1.296 6 A HN 0.689 nan 8.150 nan 0.000 0.405 7 T N -1.144 113.407 114.554 -0.004 0.000 2.930 7 T HA 0.799 5.149 4.350 0.000 0.000 0.290 7 T C -0.421 174.265 174.700 -0.024 0.000 1.052 7 T CA -0.598 61.492 62.100 -0.016 0.000 1.017 7 T CB 1.578 70.437 68.868 -0.016 0.000 1.137 7 T HN 1.069 nan 8.240 nan 0.000 0.511 8 M N 2.186 121.766 119.600 -0.032 0.000 2.322 8 M HA 0.512 4.992 4.480 0.000 0.000 0.285 8 M C -2.108 174.169 176.300 -0.038 0.000 1.119 8 M CA -0.756 54.520 55.300 -0.040 0.000 0.953 8 M CB 1.667 34.240 32.600 -0.044 0.000 1.701 8 M HN 0.697 nan 8.290 nan 0.000 0.479 9 I N 5.504 126.050 120.570 -0.041 0.000 2.353 9 I HA 0.378 4.548 4.170 0.000 0.000 0.293 9 I C -0.538 175.577 176.117 -0.004 0.000 0.992 9 I CA -0.559 60.724 61.300 -0.029 0.000 1.268 9 I CB 1.362 39.331 38.000 -0.051 0.000 1.387 9 I HN 0.642 nan 8.210 nan 0.000 0.478 10 I N 5.603 126.190 120.570 0.029 0.000 2.503 10 I HA 0.178 4.348 4.170 0.000 0.000 0.277 10 I C -0.256 175.961 176.117 0.167 0.000 1.078 10 I CA -0.381 60.971 61.300 0.087 0.000 1.184 10 I CB 0.893 38.916 38.000 0.037 0.000 1.353 10 I HN 0.523 nan 8.210 nan 0.000 0.490 11 E N 5.730 126.016 120.200 0.144 0.000 2.055 11 E HA 0.140 4.491 4.350 0.000 0.000 0.274 11 E C 1.004 177.666 176.600 0.104 0.000 0.949 11 E CA -0.278 56.193 56.400 0.118 0.000 0.775 11 E CB 1.076 30.919 29.700 0.239 0.000 1.097 11 E HN 0.391 nan 8.360 nan 0.000 0.404 12 K N 3.189 123.473 120.400 -0.194 0.000 2.097 12 K HA -0.251 4.069 4.320 0.000 0.000 0.214 12 K C 0.317 176.867 176.600 -0.083 0.000 1.052 12 K CA 2.227 58.317 56.287 -0.329 0.000 0.932 12 K CB 0.138 32.085 32.500 -0.922 0.000 0.716 12 K HN 0.507 nan 8.250 nan 0.000 0.455 13 D N -1.018 119.327 120.400 -0.091 0.000 2.340 13 D HA 0.011 4.651 4.640 0.000 0.000 0.220 13 D C -0.460 175.688 176.300 -0.252 0.000 1.039 13 D CA 0.452 54.359 54.000 -0.155 0.000 0.866 13 D CB 0.140 40.798 40.800 -0.238 0.000 0.913 13 D HN 0.090 nan 8.370 nan 0.000 0.523 14 F N 1.634 121.595 119.950 0.017 0.000 2.309 14 F HA 0.283 4.810 4.527 0.000 0.000 0.366 14 F C 0.580 176.438 175.800 0.097 0.000 1.104 14 F CA -0.548 57.480 58.000 0.046 0.000 1.179 14 F CB 0.691 39.736 39.000 0.074 0.000 1.437 14 F HN -0.547 nan 8.300 nan 0.000 0.528 15 K N 3.478 123.975 120.400 0.162 0.000 2.259 15 K HA 0.503 4.823 4.320 0.000 0.000 0.252 15 K C 0.533 177.213 176.600 0.134 0.000 0.936 15 K CA -0.687 55.694 56.287 0.157 0.000 0.810 15 K CB 2.600 35.163 32.500 0.105 0.000 1.143 15 K HN 0.438 nan 8.250 nan 0.000 0.427 16 I N 1.170 121.828 120.570 0.147 0.000 2.260 16 I HA 0.010 4.180 4.170 0.000 0.000 0.237 16 I C 0.623 176.778 176.117 0.063 0.000 1.075 16 I CA 0.704 62.067 61.300 0.105 0.000 1.376 16 I CB 0.205 38.275 38.000 0.116 0.000 1.107 16 I HN 0.706 nan 8.210 nan 0.000 0.420 17 A N -0.066 122.794 122.820 0.066 0.000 2.489 17 A HA 0.374 4.694 4.320 0.000 0.000 0.293 17 A C -1.203 176.408 177.584 0.046 0.000 1.004 17 A CA -0.673 51.389 52.037 0.041 0.000 0.626 17 A CB 0.390 19.397 19.000 0.011 0.000 1.345 17 A HN 0.104 nan 8.150 nan 0.000 0.447 18 E N 0.629 120.847 120.200 0.030 0.000 2.376 18 E HA 0.376 4.726 4.350 0.000 0.000 0.266 18 E C -0.497 176.112 176.600 0.015 0.000 1.009 18 E CA 0.175 56.591 56.400 0.028 0.000 0.902 18 E CB 0.089 29.799 29.700 0.017 0.000 0.972 18 E HN 0.398 nan 8.360 nan 0.000 0.439 19 I N 4.291 124.879 120.570 0.030 0.000 2.517 19 I HA -0.002 4.168 4.170 0.000 0.000 0.285 19 I C 0.609 176.722 176.117 -0.007 0.000 1.106 19 I CA 0.010 61.313 61.300 0.006 0.000 1.402 19 I CB 0.486 38.515 38.000 0.048 0.000 1.399 19 I HN 0.538 nan 8.210 nan 0.000 0.535 20 D N 7.130 127.502 120.400 -0.047 0.000 2.371 20 D HA -0.022 4.619 4.640 0.000 0.000 0.256 20 D C 1.155 177.415 176.300 -0.067 0.000 1.193 20 D CA -0.136 53.839 54.000 -0.043 0.000 0.881 20 D CB 1.094 41.863 40.800 -0.052 0.000 1.143 20 D HN 0.571 nan 8.370 nan 0.000 0.473 21 K N 3.490 123.891 120.400 0.003 0.000 2.280 21 K HA -0.127 4.194 4.320 0.000 0.000 0.202 21 K C 1.317 177.924 176.600 0.011 0.000 1.047 21 K CA 0.734 57.063 56.287 0.070 0.000 0.942 21 K CB 0.073 32.636 32.500 0.106 0.000 0.739 21 K HN 0.285 nan 8.250 nan 0.000 0.457 22 R N 1.321 121.797 120.500 -0.040 0.000 2.328 22 R HA -0.010 4.331 4.340 0.000 0.000 0.207 22 R C 2.254 178.490 176.300 -0.107 0.000 1.056 22 R CA 1.136 57.207 56.100 -0.048 0.000 1.016 22 R CB -0.629 29.635 30.300 -0.060 0.000 0.872 22 R HN 0.525 nan 8.270 nan 0.000 0.471 23 I N -2.667 117.740 120.570 -0.271 0.000 3.083 23 I HA -0.159 4.012 4.170 0.000 0.000 0.273 23 I C 0.305 176.164 176.117 -0.430 0.000 1.297 23 I CA 1.155 62.223 61.300 -0.387 0.000 1.452 23 I CB -0.067 37.619 38.000 -0.522 0.000 1.078 23 I HN -0.037 nan 8.210 nan 0.000 0.484 24 Y N 2.336 122.654 120.300 0.030 0.000 2.683 24 Y HA 0.547 5.097 4.550 0.000 0.000 0.297 24 Y C 1.515 177.563 175.900 0.246 0.000 1.147 24 Y CA -0.800 57.324 58.100 0.040 0.000 1.274 24 Y CB -0.598 37.751 38.460 -0.185 0.000 1.143 24 Y HN 0.110 nan 8.280 nan 0.000 0.527 25 G N -0.451 108.517 108.800 0.279 0.000 2.621 25 G HA2 0.433 4.393 3.960 0.000 0.000 0.271 25 G HA3 0.433 4.393 3.960 0.000 0.000 0.271 25 G C -0.129 174.901 174.900 0.218 0.000 1.236 25 G CA -0.003 45.228 45.100 0.219 0.000 0.958 25 G HN 0.252 nan 8.290 nan 0.000 0.512 26 S N -2.105 113.665 115.700 0.117 0.000 2.973 26 S HA 0.762 5.232 4.470 0.000 0.000 0.317 26 S C -2.168 172.528 174.600 0.160 0.000 1.196 26 S CA -0.493 57.727 58.200 0.032 0.000 0.894 26 S CB 1.318 64.464 63.200 -0.090 0.000 1.292 26 S HN 1.013 nan 8.310 nan 0.000 0.614 27 F N 1.393 121.292 119.950 -0.086 0.000 2.639 27 F HA 0.635 5.162 4.527 0.000 0.000 0.320 27 F C -2.197 173.547 175.800 -0.094 0.000 1.128 27 F CA -1.134 56.823 58.000 -0.072 0.000 1.037 27 F CB 0.667 39.594 39.000 -0.122 0.000 1.288 27 F HN 0.482 nan 8.300 nan 0.000 0.463 28 I N 5.098 125.635 120.570 -0.055 0.000 2.447 28 I HA 0.356 4.526 4.170 0.000 0.000 0.287 28 I C -0.639 175.222 176.117 -0.427 0.000 1.023 28 I CA -0.556 60.529 61.300 -0.358 0.000 1.083 28 I CB 2.076 39.996 38.000 -0.133 0.000 1.245 28 I HN 0.632 nan 8.210 nan 0.000 0.434 29 E N 4.972 124.746 120.200 -0.709 0.000 2.222 29 E HA 0.309 4.659 4.350 0.000 0.000 0.267 29 E C -0.563 175.748 176.600 -0.483 0.000 0.963 29 E CA -0.692 55.405 56.400 -0.505 0.000 0.837 29 E CB 1.025 30.422 29.700 -0.505 0.000 1.183 29 E HN 0.538 nan 8.360 nan 0.000 0.403 30 H N 3.734 122.313 119.070 -0.817 0.000 3.216 30 H HA 0.192 4.748 4.556 0.000 0.000 0.263 30 H C -0.561 174.382 175.328 -0.641 0.000 1.601 30 H CA 0.061 55.563 56.048 -0.911 0.000 1.509 30 H CB -0.136 28.615 29.762 -1.686 0.000 1.759 30 H HN 0.222 nan 8.280 nan 0.000 0.533 31 L N 1.921 122.871 121.223 -0.455 0.000 2.505 31 L HA 0.390 4.731 4.340 0.000 0.000 0.266 31 L C 0.648 177.237 176.870 -0.468 0.000 0.954 31 L CA -0.165 54.333 54.840 -0.570 0.000 0.852 31 L CB 1.431 42.954 42.059 -0.894 0.000 1.282 31 L HN 0.755 nan 8.230 nan 0.000 0.403 32 G N 4.241 112.829 108.800 -0.353 0.000 2.634 32 G HA2 -0.354 3.607 3.960 0.000 0.000 0.309 32 G HA3 -0.354 3.607 3.960 0.000 0.000 0.309 32 G C 0.422 175.213 174.900 -0.182 0.000 1.265 32 G CA 0.644 45.591 45.100 -0.255 0.000 0.998 32 G HN 0.757 nan 8.290 nan 0.000 0.551 33 R N 1.175 121.555 120.500 -0.201 0.000 2.515 33 R HA 0.479 4.819 4.340 0.000 0.000 0.294 33 R C 2.396 178.554 176.300 -0.237 0.000 1.021 33 R CA 0.653 56.658 56.100 -0.159 0.000 1.081 33 R CB 0.041 30.267 30.300 -0.123 0.000 1.263 33 R HN 0.563 nan 8.270 nan 0.000 0.557 34 A N 0.619 123.240 122.820 -0.332 0.000 1.877 34 A HA -0.098 4.223 4.320 0.000 0.000 0.216 34 A C 1.996 179.329 177.584 -0.417 0.000 1.186 34 A CA 1.380 53.183 52.037 -0.391 0.000 0.620 34 A CB -0.071 18.646 19.000 -0.471 0.000 0.822 34 A HN 0.116 nan 8.150 nan 0.000 0.443 35 V N -1.970 117.644 119.914 -0.499 0.000 2.398 35 V HA -0.009 4.111 4.120 0.000 0.000 0.236 35 V C 0.586 176.406 176.094 -0.456 0.000 1.054 35 V CA 0.478 62.396 62.300 -0.637 0.000 1.060 35 V CB -0.909 30.254 31.823 -1.100 0.000 0.707 35 V HN 0.512 nan 8.190 nan 0.000 0.480 36 Y N 1.508 121.729 120.300 -0.130 0.000 2.624 36 Y HA 0.528 5.078 4.550 0.000 0.000 0.354 36 Y C 1.244 177.109 175.900 -0.058 0.000 1.051 36 Y CA 0.324 58.414 58.100 -0.017 0.000 1.377 36 Y CB 0.032 38.483 38.460 -0.016 0.000 1.168 36 Y HN 0.405 nan 8.280 nan 0.000 0.525 37 G N 1.397 110.235 108.800 0.064 0.000 2.176 37 G HA2 -0.226 3.735 3.960 0.000 0.000 0.232 37 G HA3 -0.226 3.735 3.960 0.000 0.000 0.232 37 G C 0.773 175.649 174.900 -0.040 0.000 0.986 37 G CA 0.065 45.170 45.100 0.008 0.000 0.643 37 G HN 1.024 nan 8.290 nan 0.000 0.522 38 G N 0.646 109.388 108.800 -0.098 0.000 2.508 38 G HA2 0.503 4.464 3.960 0.000 0.000 0.217 38 G HA3 0.503 4.464 3.960 0.000 0.000 0.217 38 G C 1.672 176.478 174.900 -0.155 0.000 2.004 38 G CA 0.564 45.569 45.100 -0.158 0.000 0.750 38 G HN 1.033 nan 8.290 nan 0.000 0.730 39 I N -2.552 117.845 120.570 -0.288 0.000 2.546 39 I HA 0.276 4.447 4.170 0.000 0.000 0.255 39 I C 0.570 176.699 176.117 0.020 0.000 1.163 39 I CA 0.654 61.739 61.300 -0.359 0.000 1.457 39 I CB 0.103 37.382 38.000 -1.200 0.000 1.092 39 I HN 0.074 nan 8.210 nan 0.000 0.434 40 Y N 2.107 122.348 120.300 -0.098 0.000 2.326 40 Y HA 0.542 5.092 4.550 0.000 0.000 0.329 40 Y C -0.869 175.042 175.900 0.018 0.000 0.973 40 Y CA -1.280 56.835 58.100 0.025 0.000 1.162 40 Y CB 1.084 39.531 38.460 -0.021 0.000 1.147 40 Y HN 0.167 nan 8.280 nan 0.000 0.456 41 E N 8.566 128.553 120.200 -0.354 0.000 2.759 41 E HA 0.327 4.677 4.350 0.000 0.000 0.318 41 E C -2.927 173.491 176.600 -0.303 0.000 1.093 41 E CA -2.201 54.037 56.400 -0.271 0.000 0.762 41 E CB 1.149 30.844 29.700 -0.008 0.000 1.543 41 E HN 0.381 nan 8.360 nan 0.000 0.381 42 P HA 0.093 nan 4.420 nan 0.000 0.265 42 P C 0.729 177.951 177.300 -0.130 0.000 1.193 42 P CA 1.271 64.194 63.100 -0.296 0.000 0.765 42 P CB 0.868 32.398 31.700 -0.284 0.000 0.823 43 G N 1.050 109.809 108.800 -0.068 0.000 2.225 43 G HA2 -0.265 3.696 3.960 0.000 0.000 0.254 43 G HA3 -0.265 3.696 3.960 0.000 0.000 0.254 43 G C 0.446 175.349 174.900 0.005 0.000 0.988 43 G CA -0.056 45.025 45.100 -0.031 0.000 0.625 43 G HN 0.771 nan 8.290 nan 0.000 0.527 44 H N 2.478 121.504 119.070 -0.073 0.000 2.972 44 H HA 0.172 4.728 4.556 0.000 0.000 0.343 44 H C -0.763 174.548 175.328 -0.028 0.000 1.054 44 H CA -0.335 55.685 56.048 -0.046 0.000 1.412 44 H CB 1.064 30.799 29.762 -0.044 0.000 1.385 44 H HN 0.111 nan 8.280 nan 0.000 0.600 45 P HA -0.127 nan 4.420 nan 0.000 0.217 45 P C 0.888 178.307 177.300 0.199 0.000 1.148 45 P CA 1.376 64.611 63.100 0.225 0.000 0.828 45 P CB 0.323 32.122 31.700 0.164 0.000 0.783 46 Q N -1.377 118.542 119.800 0.199 0.000 2.280 46 Q HA 0.249 4.589 4.340 0.000 0.000 0.201 46 Q C 0.528 176.470 176.000 -0.096 0.000 0.890 46 Q CA -0.204 55.553 55.803 -0.077 0.000 0.947 46 Q CB 0.239 28.827 28.738 -0.251 0.000 1.081 46 Q HN 0.142 nan 8.270 nan 0.000 0.502 47 A N 2.634 125.436 122.820 -0.030 0.000 2.477 47 A HA 0.152 4.472 4.320 0.000 0.000 0.246 47 A C 0.143 177.735 177.584 0.012 0.000 1.078 47 A CA -0.443 51.587 52.037 -0.010 0.000 0.770 47 A CB 0.197 19.193 19.000 -0.006 0.000 1.011 47 A HN 0.236 nan 8.150 nan 0.000 0.494 48 D N 0.836 121.260 120.400 0.041 0.000 2.447 48 D HA 0.095 4.736 4.640 0.000 0.000 0.265 48 D C 1.066 177.376 176.300 0.017 0.000 1.250 48 D CA 0.143 54.172 54.000 0.049 0.000 1.046 48 D CB 0.105 40.967 40.800 0.104 0.000 1.095 48 D HN 0.671 nan 8.370 nan 0.000 0.555 49 E N -0.553 119.663 120.200 0.026 0.000 2.265 49 E HA -0.229 4.121 4.350 0.000 0.000 0.196 49 E C 0.642 177.235 176.600 -0.012 0.000 0.996 49 E CA 1.084 57.491 56.400 0.011 0.000 0.832 49 E CB -0.727 28.988 29.700 0.024 0.000 0.756 49 E HN 0.496 nan 8.360 nan 0.000 0.491 50 N N 0.144 118.823 118.700 -0.034 0.000 2.398 50 N HA 0.149 4.889 4.740 0.000 0.000 0.188 50 N C 0.732 176.025 175.510 -0.362 0.000 1.122 50 N CA 0.370 53.322 53.050 -0.163 0.000 0.866 50 N CB 1.026 39.432 38.487 -0.135 0.000 0.970 50 N HN 0.366 nan 8.380 nan 0.000 0.462 51 G N 0.099 108.759 108.800 -0.234 0.000 2.176 51 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 51 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 51 G C -0.246 174.521 174.900 -0.222 0.000 0.979 51 G CA -0.392 44.541 45.100 -0.278 0.000 0.641 51 G HN 0.198 nan 8.290 nan 0.000 0.530 52 F N 1.550 121.596 119.950 0.160 0.000 2.427 52 F HA 0.542 5.070 4.527 0.000 0.000 0.352 52 F C 1.415 177.252 175.800 0.061 0.000 1.100 52 F CA -0.961 57.142 58.000 0.173 0.000 1.191 52 F CB 0.679 39.859 39.000 0.300 0.000 1.128 52 F HN -0.058 nan 8.300 nan 0.000 0.533 53 R N 2.092 122.713 120.500 0.201 0.000 2.404 53 R HA -0.021 4.319 4.340 0.000 0.000 0.315 53 R C 1.111 177.438 176.300 0.045 0.000 1.032 53 R CA -0.121 55.977 56.100 -0.003 0.000 0.992 53 R CB 0.404 30.648 30.300 -0.092 0.000 0.959 53 R HN 0.601 nan 8.270 nan 0.000 0.428 54 Q N 2.571 122.363 119.800 -0.014 0.000 2.167 54 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 54 Q C 1.116 177.106 176.000 -0.017 0.000 0.970 54 Q CA 2.062 57.867 55.803 0.004 0.000 0.855 54 Q CB 0.119 28.852 28.738 -0.007 0.000 0.911 54 Q HN 0.690 nan 8.270 nan 0.000 0.438 55 D N -1.126 119.237 120.400 -0.063 0.000 2.117 55 D HA -0.140 4.500 4.640 0.000 0.000 0.198 55 D C 1.749 178.043 176.300 -0.011 0.000 0.982 55 D CA 1.330 55.306 54.000 -0.041 0.000 0.828 55 D CB -0.778 39.990 40.800 -0.054 0.000 0.967 55 D HN 0.203 nan 8.370 nan 0.000 0.464 56 V N 1.025 120.939 119.914 0.000 0.000 2.343 56 V HA -0.221 3.899 4.120 0.000 0.000 0.247 56 V C 2.767 178.920 176.094 0.098 0.000 1.051 56 V CA 1.331 63.661 62.300 0.049 0.000 1.036 56 V CB -0.527 31.334 31.823 0.064 0.000 0.654 56 V HN 0.185 nan 8.190 nan 0.000 0.451 57 I N -0.229 120.400 120.570 0.098 0.000 2.163 57 I HA -0.229 3.942 4.170 0.000 0.000 0.243 57 I C 2.672 178.766 176.117 -0.038 0.000 1.085 57 I CA 1.451 62.750 61.300 -0.002 0.000 1.347 57 I CB -0.402 37.565 38.000 -0.056 0.000 1.044 57 I HN 0.322 nan 8.210 nan 0.000 0.408 58 E N 0.627 120.819 120.200 -0.013 0.000 2.077 58 E HA -0.171 4.179 4.350 0.000 0.000 0.193 58 E C 2.324 178.940 176.600 0.027 0.000 0.989 58 E CA 1.180 57.576 56.400 -0.006 0.000 0.800 58 E CB -0.380 29.320 29.700 0.000 0.000 0.746 58 E HN 0.506 nan 8.360 nan 0.000 0.452 59 L N 0.315 121.565 121.223 0.046 0.000 2.093 59 L HA -0.137 4.203 4.340 0.000 0.000 0.208 59 L C 2.481 179.452 176.870 0.168 0.000 1.085 59 L CA 0.581 55.489 54.840 0.114 0.000 0.755 59 L CB -0.343 41.752 42.059 0.059 0.000 0.904 59 L HN -0.021 nan 8.230 nan 0.000 0.435 60 V N -0.251 119.711 119.914 0.081 0.000 2.358 60 V HA -0.255 3.865 4.120 0.000 0.000 0.246 60 V C 2.424 178.505 176.094 -0.021 0.000 1.047 60 V CA 1.642 63.960 62.300 0.031 0.000 1.035 60 V CB -0.447 31.390 31.823 0.023 0.000 0.658 60 V HN 0.382 nan 8.190 nan 0.000 0.452 61 K N 0.020 120.392 120.400 -0.046 0.000 2.097 61 K HA -0.232 4.088 4.320 0.000 0.000 0.206 61 K C 2.201 178.786 176.600 -0.025 0.000 1.049 61 K CA 1.708 57.957 56.287 -0.063 0.000 0.933 61 K CB -0.167 32.287 32.500 -0.076 0.000 0.717 61 K HN 0.550 nan 8.250 nan 0.000 0.442 62 E N 0.947 121.162 120.200 0.025 0.000 2.204 62 E HA -0.158 4.192 4.350 0.000 0.000 0.195 62 E C 1.636 178.235 176.600 -0.000 0.000 0.990 62 E CA 0.670 57.101 56.400 0.052 0.000 0.821 62 E CB 0.080 29.869 29.700 0.149 0.000 0.750 62 E HN 0.265 nan 8.360 nan 0.000 0.477 63 L N 0.223 121.424 121.223 -0.037 0.000 2.395 63 L HA -0.027 4.313 4.340 0.000 0.000 0.218 63 L C 0.689 177.523 176.870 -0.060 0.000 1.130 63 L CA 0.526 55.307 54.840 -0.097 0.000 0.826 63 L CB -0.153 41.853 42.059 -0.088 0.000 0.941 63 L HN 0.200 nan 8.230 nan 0.000 0.451 64 Q N -0.404 119.366 119.800 -0.051 0.000 2.468 64 Q HA -0.172 4.169 4.340 0.000 0.000 0.289 64 Q C -0.294 175.702 176.000 -0.006 0.000 1.299 64 Q CA -0.083 55.686 55.803 -0.056 0.000 0.838 64 Q CB -1.963 26.717 28.738 -0.097 0.000 1.195 64 Q HN 0.223 nan 8.270 nan 0.000 0.456 65 V N 1.095 121.032 119.914 0.037 0.000 2.450 65 V HA -0.009 4.111 4.120 0.000 0.000 0.281 65 V C -1.109 175.012 176.094 0.045 0.000 1.019 65 V CA -0.256 62.106 62.300 0.102 0.000 1.062 65 V CB 0.702 32.587 31.823 0.103 0.000 0.979 65 V HN 0.240 nan 8.190 nan 0.000 0.477 66 P HA 0.226 nan 4.420 nan 0.000 0.230 66 P C 0.107 177.415 177.300 0.013 0.000 1.168 66 P CA 0.629 63.745 63.100 0.027 0.000 0.793 66 P CB 0.578 32.305 31.700 0.045 0.000 0.851 67 I N -0.993 119.601 120.570 0.038 0.000 2.722 67 I HA 0.369 4.539 4.170 0.000 0.000 0.292 67 I C -1.808 174.355 176.117 0.076 0.000 1.267 67 I CA -1.156 60.164 61.300 0.034 0.000 1.036 67 I CB 2.080 40.086 38.000 0.009 0.000 1.281 67 I HN -0.377 nan 8.210 nan 0.000 0.423 68 I N 6.774 127.410 120.570 0.110 0.000 2.478 68 I HA 0.441 4.611 4.170 0.000 0.000 0.287 68 I C -0.227 176.018 176.117 0.215 0.000 1.042 68 I CA -0.647 60.774 61.300 0.203 0.000 1.067 68 I CB 1.916 40.110 38.000 0.323 0.000 1.233 68 I HN 0.545 nan 8.210 nan 0.000 0.431 69 R N 5.181 125.791 120.500 0.183 0.000 2.543 69 R HA 0.386 4.726 4.340 0.000 0.000 0.277 69 R C -1.712 174.769 176.300 0.301 0.000 1.074 69 R CA 0.191 56.363 56.100 0.120 0.000 1.076 69 R CB 0.737 30.959 30.300 -0.129 0.000 0.993 69 R HN 0.604 nan 8.270 nan 0.000 0.459 70 Y N 4.519 124.811 120.300 -0.012 0.000 2.573 70 Y HA 0.247 4.797 4.550 0.000 0.000 0.328 70 Y C -2.458 173.376 175.900 -0.110 0.000 1.170 70 Y CA -1.654 56.340 58.100 -0.177 0.000 1.078 70 Y CB 2.280 40.337 38.460 -0.671 0.000 1.341 70 Y HN 0.524 nan 8.280 nan 0.000 0.459 71 P HA 0.357 nan 4.420 nan 0.000 0.262 71 P C -0.110 177.008 177.300 -0.304 0.000 1.304 71 P CA 0.794 63.155 63.100 -1.232 0.000 0.859 71 P CB 1.015 31.828 31.700 -1.478 0.000 1.310 72 G N -1.811 107.022 108.800 0.054 0.000 2.451 72 G HA2 0.503 4.463 3.960 0.000 0.000 0.292 72 G HA3 0.503 4.463 3.960 0.000 0.000 0.292 72 G C -0.654 174.387 174.900 0.235 0.000 1.427 72 G CA 0.005 45.298 45.100 0.321 0.000 0.792 72 G HN 0.248 nan 8.290 nan 0.000 0.498 73 G N -0.398 108.566 108.800 0.272 0.000 2.781 73 G HA2 -0.045 3.915 3.960 0.000 0.000 0.683 73 G HA3 -0.045 3.915 3.960 0.000 0.000 0.683 73 G C 0.620 175.757 174.900 0.396 0.000 1.390 73 G CA 0.403 45.792 45.100 0.481 0.000 0.850 73 G HN 1.130 nan 8.290 nan 0.000 0.557 74 N N -0.538 118.433 118.700 0.451 0.000 2.137 74 N HA -0.123 4.617 4.740 0.000 0.000 0.190 74 N C 2.019 177.667 175.510 0.229 0.000 1.017 74 N CA 1.954 55.180 53.050 0.292 0.000 0.859 74 N CB -0.397 38.178 38.487 0.148 0.000 1.002 74 N HN 0.623 nan 8.380 nan 0.000 0.428 75 F N 1.402 121.477 119.950 0.208 0.000 2.115 75 F HA -0.205 4.322 4.527 0.000 0.000 0.300 75 F C 2.254 178.082 175.800 0.046 0.000 1.092 75 F CA 1.048 59.121 58.000 0.121 0.000 1.245 75 F CB -0.426 38.645 39.000 0.119 0.000 0.995 75 F HN -0.107 nan 8.300 nan 0.000 0.481 76 V N -0.731 119.237 119.914 0.090 0.000 2.759 76 V HA -0.202 3.918 4.120 0.000 0.000 0.256 76 V C 2.155 178.256 176.094 0.011 0.000 1.080 76 V CA 2.170 64.475 62.300 0.007 0.000 1.101 76 V CB -0.488 31.399 31.823 0.107 0.000 0.698 76 V HN 0.432 nan 8.190 nan 0.000 0.477 77 S N 0.124 115.833 115.700 0.015 0.000 2.515 77 S HA 0.037 4.507 4.470 0.000 0.000 0.231 77 S C 1.533 176.124 174.600 -0.015 0.000 0.987 77 S CA 0.951 59.162 58.200 0.019 0.000 0.936 77 S CB 0.185 63.400 63.200 0.026 0.000 0.766 77 S HN 0.748 nan 8.310 nan 0.000 0.528 78 G N -0.524 108.232 108.800 -0.073 0.000 3.596 78 G HA2 0.242 4.202 3.960 0.000 0.000 0.274 78 G HA3 0.242 4.202 3.960 0.000 0.000 0.274 78 G C -0.292 174.545 174.900 -0.106 0.000 1.007 78 G CA -0.253 44.800 45.100 -0.079 0.000 0.825 78 G HN 0.382 nan 8.290 nan 0.000 0.508 79 Y N 2.101 122.208 120.300 -0.322 0.000 2.323 79 Y HA 0.506 5.056 4.550 0.000 0.000 0.331 79 Y C -0.681 175.127 175.900 -0.152 0.000 1.092 79 Y CA -1.840 56.044 58.100 -0.360 0.000 1.150 79 Y CB 1.003 39.139 38.460 -0.541 0.000 1.200 79 Y HN -0.052 nan 8.280 nan 0.000 0.472 80 N N 7.221 125.569 118.700 -0.586 0.000 2.437 80 N HA 0.021 4.761 4.740 0.000 0.000 0.259 80 N C 0.920 175.846 175.510 -0.973 0.000 0.983 80 N CA -0.453 52.239 53.050 -0.596 0.000 0.937 80 N CB 0.586 38.823 38.487 -0.418 0.000 1.122 80 N HN 0.955 nan 8.380 nan 0.000 0.499 81 W N 2.811 123.700 121.300 -0.684 0.000 2.350 81 W HA -0.123 4.537 4.660 0.000 0.000 0.289 81 W C 0.240 176.563 176.519 -0.326 0.000 1.215 81 W CA 0.625 57.665 57.345 -0.507 0.000 1.236 81 W CB -0.429 28.935 29.460 -0.160 0.000 1.130 81 W HN 0.389 nan 8.180 nan 0.000 0.541 82 E N 1.061 120.661 120.200 -0.999 0.000 2.204 82 E HA -0.170 4.181 4.350 0.000 0.000 0.195 82 E C 1.540 177.935 176.600 -0.342 0.000 0.990 82 E CA 1.724 57.638 56.400 -0.809 0.000 0.821 82 E CB -0.471 28.698 29.700 -0.885 0.000 0.750 82 E HN 0.127 nan 8.360 nan 0.000 0.477 83 D N -0.433 119.771 120.400 -0.326 0.000 2.310 83 D HA -0.057 4.583 4.640 0.000 0.000 0.212 83 D C 1.508 177.805 176.300 -0.005 0.000 0.965 83 D CA 1.167 55.077 54.000 -0.151 0.000 0.879 83 D CB -0.130 40.582 40.800 -0.147 0.000 0.921 83 D HN 0.297 nan 8.370 nan 0.000 0.510 84 G N 0.122 108.950 108.800 0.046 0.000 3.393 84 G HA2 0.315 4.275 3.960 0.000 0.000 0.255 84 G HA3 0.315 4.275 3.960 0.000 0.000 0.255 84 G C 0.410 175.408 174.900 0.164 0.000 1.097 84 G CA -0.011 45.212 45.100 0.205 0.000 0.780 84 G HN 0.191 nan 8.290 nan 0.000 0.540 85 V N -3.385 116.572 119.914 0.072 0.000 3.046 85 V HA 0.993 5.113 4.120 0.000 0.000 0.316 85 V C 0.595 176.571 176.094 -0.197 0.000 1.104 85 V CA -0.289 62.021 62.300 0.017 0.000 1.006 85 V CB 1.122 33.031 31.823 0.142 0.000 1.058 85 V HN 1.357 nan 8.190 nan 0.000 0.440 86 G N 2.353 110.820 108.800 -0.556 0.000 2.725 86 G HA2 -0.067 3.893 3.960 0.000 0.000 0.220 86 G HA3 -0.067 3.893 3.960 0.000 0.000 0.220 86 G C -2.949 171.872 174.900 -0.131 0.000 1.357 86 G CA -0.374 44.346 45.100 -0.633 0.000 0.866 86 G HN 0.980 nan 8.290 nan 0.000 0.548 87 P HA 0.184 nan 4.420 nan 0.000 0.265 87 P C 0.860 178.185 177.300 0.041 0.000 1.193 87 P CA -0.039 63.086 63.100 0.043 0.000 0.765 87 P CB 0.589 32.328 31.700 0.065 0.000 0.823 88 K N 2.785 123.219 120.400 0.057 0.000 2.152 88 K HA -0.182 4.138 4.320 0.000 0.000 0.206 88 K C 1.374 178.006 176.600 0.054 0.000 1.048 88 K CA 1.692 58.017 56.287 0.063 0.000 0.933 88 K CB -0.319 32.227 32.500 0.075 0.000 0.721 88 K HN 0.495 nan 8.250 nan 0.000 0.447 89 E N 0.749 120.978 120.200 0.048 0.000 2.204 89 E HA -0.141 4.209 4.350 0.000 0.000 0.194 89 E C 1.572 178.193 176.600 0.035 0.000 0.989 89 E CA 0.863 57.287 56.400 0.040 0.000 0.824 89 E CB 0.014 29.737 29.700 0.038 0.000 0.756 89 E HN 0.233 nan 8.360 nan 0.000 0.477 90 Q N -0.252 119.570 119.800 0.036 0.000 2.360 90 Q HA 0.154 4.494 4.340 0.000 0.000 0.202 90 Q C -0.251 175.763 176.000 0.023 0.000 0.915 90 Q CA 0.125 55.946 55.803 0.030 0.000 0.943 90 Q CB 0.536 29.297 28.738 0.037 0.000 1.064 90 Q HN 0.029 nan 8.270 nan 0.000 0.511 91 R N 2.227 122.747 120.500 0.032 0.000 2.298 91 R HA 0.223 4.563 4.340 0.000 0.000 0.310 91 R C -2.181 174.141 176.300 0.037 0.000 1.068 91 R CA -1.444 54.678 56.100 0.037 0.000 0.957 91 R CB 0.217 30.557 30.300 0.067 0.000 1.003 91 R HN 0.068 nan 8.270 nan 0.000 0.454 92 P HA 0.158 nan 4.420 nan 0.000 0.277 92 P C -0.873 176.453 177.300 0.045 0.000 1.240 92 P CA -0.521 62.592 63.100 0.021 0.000 0.798 92 P CB 0.944 32.643 31.700 -0.002 0.000 0.979 93 R N 1.935 122.455 120.500 0.033 0.000 2.265 93 R HA 0.386 4.726 4.340 0.000 0.000 0.314 93 R C 0.461 176.783 176.300 0.037 0.000 1.053 93 R CA -0.469 55.658 56.100 0.045 0.000 0.931 93 R CB 0.691 31.005 30.300 0.023 0.000 1.024 93 R HN 0.362 nan 8.270 nan 0.000 0.457 94 R N 2.618 123.165 120.500 0.078 0.000 2.778 94 R HA 0.381 4.722 4.340 0.000 0.000 0.277 94 R C -0.413 175.941 176.300 0.091 0.000 0.977 94 R CA -1.012 55.129 56.100 0.068 0.000 0.950 94 R CB 1.304 31.665 30.300 0.102 0.000 1.165 94 R HN 0.494 nan 8.270 nan 0.000 0.474 95 L N 2.283 123.522 121.223 0.027 0.000 2.342 95 L HA 0.129 4.469 4.340 0.000 0.000 0.285 95 L C 0.325 177.330 176.870 0.225 0.000 1.095 95 L CA -0.538 54.345 54.840 0.072 0.000 0.843 95 L CB 0.225 42.149 42.059 -0.224 0.000 1.201 95 L HN 0.444 nan 8.230 nan 0.000 0.445 96 D N 3.958 124.578 120.400 0.367 0.000 2.344 96 D HA 0.126 4.766 4.640 0.000 0.000 0.253 96 D C 0.867 177.364 176.300 0.328 0.000 1.255 96 D CA -0.102 54.099 54.000 0.335 0.000 0.894 96 D CB 0.970 42.064 40.800 0.491 0.000 1.067 96 D HN 0.399 nan 8.370 nan 0.000 0.492 97 L N 3.313 124.655 121.223 0.199 0.000 2.418 97 L HA 0.086 4.427 4.340 0.000 0.000 0.218 97 L C 2.291 179.154 176.870 -0.011 0.000 1.125 97 L CA 0.446 55.383 54.840 0.162 0.000 0.835 97 L CB -0.311 41.823 42.059 0.125 0.000 0.953 97 L HN 0.482 nan 8.230 nan 0.000 0.454 98 A N 0.098 122.862 122.820 -0.094 0.000 1.877 98 A HA -0.179 4.141 4.320 0.000 0.000 0.216 98 A C 1.434 178.528 177.584 -0.817 0.000 1.186 98 A CA 1.436 53.199 52.037 -0.457 0.000 0.620 98 A CB -0.549 18.185 19.000 -0.443 0.000 0.822 98 A HN 0.610 nan 8.150 nan 0.000 0.443 99 W N -0.854 120.512 121.300 0.110 0.000 2.653 99 W HA 0.355 5.016 4.660 0.000 0.000 0.391 99 W C 0.063 176.549 176.519 -0.056 0.000 0.962 99 W CA -0.536 56.828 57.345 0.031 0.000 1.900 99 W CB 0.693 30.178 29.460 0.041 0.000 1.176 99 W HN -0.001 nan 8.180 nan 0.000 0.582 100 K N 0.878 121.265 120.400 -0.021 0.000 3.278 100 K HA -0.193 4.128 4.320 0.000 0.000 0.270 100 K C -0.386 176.042 176.600 -0.287 0.000 0.955 100 K CA 0.991 57.006 56.287 -0.453 0.000 0.723 100 K CB -2.049 30.058 32.500 -0.654 0.000 1.382 100 K HN 0.132 nan 8.250 nan 0.000 0.461 101 S N -0.451 115.371 115.700 0.203 0.000 2.600 101 S HA 0.523 4.993 4.470 0.000 0.000 0.300 101 S C 0.061 174.951 174.600 0.484 0.000 1.087 101 S CA -0.915 57.473 58.200 0.313 0.000 0.965 101 S CB 2.707 66.059 63.200 0.253 0.000 1.089 101 S HN 0.089 nan 8.310 nan 0.000 0.496 102 V N 2.573 122.711 119.914 0.373 0.000 2.408 102 V HA 0.283 4.403 4.120 0.000 0.000 0.267 102 V C 0.136 176.348 176.094 0.197 0.000 1.047 102 V CA -0.320 62.138 62.300 0.264 0.000 0.937 102 V CB 0.746 32.671 31.823 0.170 0.000 0.999 102 V HN 0.813 nan 8.190 nan 0.000 0.472 103 E N 3.689 124.035 120.200 0.242 0.000 2.167 103 E HA 0.241 4.591 4.350 0.000 0.000 0.284 103 E C 1.119 177.828 176.600 0.182 0.000 1.016 103 E CA 0.025 56.583 56.400 0.264 0.000 0.817 103 E CB 1.497 31.480 29.700 0.472 0.000 1.080 103 E HN 0.772 nan 8.360 nan 0.000 0.397 104 T N 1.462 116.063 114.554 0.079 0.000 3.043 104 T HA 0.006 4.356 4.350 0.000 0.000 0.263 104 T C 0.382 175.172 174.700 0.150 0.000 1.094 104 T CA 0.412 62.549 62.100 0.061 0.000 1.127 104 T CB -0.217 68.622 68.868 -0.049 0.000 0.905 104 T HN 0.609 nan 8.240 nan 0.000 0.490 105 N N 1.034 119.900 118.700 0.278 0.000 2.829 105 N HA -0.183 4.557 4.740 0.000 0.000 0.250 105 N C 0.653 176.339 175.510 0.292 0.000 1.090 105 N CA 1.036 54.298 53.050 0.352 0.000 0.781 105 N CB -1.423 37.233 38.487 0.282 0.000 1.124 105 N HN 0.802 nan 8.380 nan 0.000 0.559 106 E N -0.070 120.297 120.200 0.279 0.000 2.153 106 E HA -0.086 4.264 4.350 0.000 0.000 0.194 106 E C 0.325 177.024 176.600 0.166 0.000 0.988 106 E CA 0.720 57.254 56.400 0.224 0.000 0.811 106 E CB 0.251 30.097 29.700 0.243 0.000 0.746 106 E HN 0.252 nan 8.360 nan 0.000 0.466 107 I N 1.073 121.781 120.570 0.231 0.000 2.336 107 I HA 0.347 4.517 4.170 0.000 0.000 0.292 107 I C 0.719 177.039 176.117 0.339 0.000 0.991 107 I CA -0.113 61.239 61.300 0.086 0.000 1.227 107 I CB 0.910 38.778 38.000 -0.219 0.000 1.366 107 I HN 0.066 nan 8.210 nan 0.000 0.466 108 G N 4.747 113.733 108.800 0.310 0.000 3.222 108 G HA2 0.466 4.427 3.960 0.000 0.000 0.263 108 G HA3 0.466 4.427 3.960 0.000 0.000 0.263 108 G C 0.521 175.649 174.900 0.380 0.000 1.312 108 G CA -0.513 44.831 45.100 0.405 0.000 0.934 108 G HN 0.515 nan 8.290 nan 0.000 0.577 109 L N -1.369 120.087 121.223 0.387 0.000 2.141 109 L HA 0.125 4.465 4.340 0.000 0.000 0.209 109 L C 1.779 178.720 176.870 0.118 0.000 1.094 109 L CA 1.840 56.885 54.840 0.342 0.000 0.763 109 L CB -0.632 41.633 42.059 0.344 0.000 0.908 109 L HN 0.297 nan 8.230 nan 0.000 0.437 110 N N 0.648 119.393 118.700 0.074 0.000 2.216 110 N HA -0.144 4.597 4.740 0.000 0.000 0.183 110 N C 1.798 177.296 175.510 -0.021 0.000 1.017 110 N CA 1.548 54.485 53.050 -0.188 0.000 0.861 110 N CB -0.132 38.065 38.487 -0.484 0.000 0.986 110 N HN 0.552 nan 8.380 nan 0.000 0.428 111 E N 0.237 120.528 120.200 0.151 0.000 2.106 111 E HA -0.067 4.283 4.350 0.000 0.000 0.192 111 E C 1.538 178.257 176.600 0.198 0.000 0.984 111 E CA 0.433 56.995 56.400 0.271 0.000 0.806 111 E CB -0.309 29.527 29.700 0.227 0.000 0.750 111 E HN 0.276 nan 8.360 nan 0.000 0.458 112 F N 0.622 120.529 119.950 -0.071 0.000 2.134 112 F HA -0.204 4.323 4.527 0.000 0.000 0.299 112 F C 1.870 177.549 175.800 -0.201 0.000 1.097 112 F CA 1.187 59.013 58.000 -0.289 0.000 1.264 112 F CB 0.031 38.507 39.000 -0.874 0.000 1.001 112 F HN -0.005 nan 8.300 nan 0.000 0.479 113 M N -0.073 119.435 119.600 -0.152 0.000 2.159 113 M HA -0.192 4.288 4.480 0.000 0.000 0.263 113 M C 1.809 178.037 176.300 -0.120 0.000 1.063 113 M CA 1.342 56.532 55.300 -0.183 0.000 1.110 113 M CB -1.398 31.048 32.600 -0.258 0.000 1.374 113 M HN 0.100 nan 8.290 nan 0.000 0.411 114 D N -0.755 119.653 120.400 0.014 0.000 2.104 114 D HA -0.218 4.422 4.640 0.000 0.000 0.194 114 D C 1.740 177.921 176.300 -0.199 0.000 0.994 114 D CA 1.167 55.213 54.000 0.077 0.000 0.830 114 D CB -0.418 40.588 40.800 0.344 0.000 0.959 114 D HN 0.547 nan 8.370 nan 0.000 0.452 115 W N 1.826 122.696 121.300 -0.717 0.000 2.358 115 W HA -0.121 4.540 4.660 0.000 0.000 0.303 115 W C 2.404 178.480 176.519 -0.739 0.000 1.208 115 W CA 2.315 59.011 57.345 -1.083 0.000 1.274 115 W CB -0.314 28.281 29.460 -1.441 0.000 1.138 115 W HN -0.036 nan 8.180 nan 0.000 0.515 116 A N 0.400 122.775 122.820 -0.742 0.000 1.933 116 A HA -0.230 4.090 4.320 0.000 0.000 0.218 116 A C 2.050 179.300 177.584 -0.557 0.000 1.175 116 A CA 1.932 53.530 52.037 -0.733 0.000 0.628 116 A CB -0.960 17.748 19.000 -0.488 0.000 0.814 116 A HN 0.403 nan 8.150 nan 0.000 0.444 117 K N -0.786 119.380 120.400 -0.391 0.000 2.097 117 K HA -0.127 4.193 4.320 0.000 0.000 0.206 117 K C 1.849 178.262 176.600 -0.312 0.000 1.049 117 K CA 1.596 57.729 56.287 -0.257 0.000 0.933 117 K CB -0.212 32.211 32.500 -0.129 0.000 0.717 117 K HN 0.415 nan 8.250 nan 0.000 0.442 118 M N 0.807 120.144 119.600 -0.439 0.000 2.319 118 M HA -0.082 4.398 4.480 0.000 0.000 0.265 118 M C 2.076 178.096 176.300 -0.467 0.000 1.068 118 M CA 0.987 56.044 55.300 -0.406 0.000 1.118 118 M CB -0.201 32.141 32.600 -0.429 0.000 1.395 118 M HN 0.136 nan 8.290 nan 0.000 0.435 119 V N -2.895 116.610 119.914 -0.681 0.000 3.647 119 V HA 0.474 4.594 4.120 0.000 0.000 0.279 119 V C 1.171 177.049 176.094 -0.360 0.000 1.314 119 V CA 0.576 62.538 62.300 -0.564 0.000 1.125 119 V CB -0.837 30.494 31.823 -0.820 0.000 0.907 119 V HN 0.618 nan 8.190 nan 0.000 0.434 120 G N 0.021 108.633 108.800 -0.313 0.000 2.176 120 G HA2 -0.023 3.937 3.960 0.000 0.000 0.252 120 G HA3 -0.023 3.937 3.960 0.000 0.000 0.252 120 G C 0.201 175.001 174.900 -0.167 0.000 1.024 120 G CA 0.337 45.318 45.100 -0.197 0.000 0.755 120 G HN 1.691 nan 8.290 nan 0.000 0.507 121 A N -0.166 122.525 122.820 -0.216 0.000 2.324 121 A HA 0.793 5.113 4.320 0.000 0.000 0.330 121 A C 0.381 177.896 177.584 -0.115 0.000 1.165 121 A CA 0.155 52.107 52.037 -0.143 0.000 0.813 121 A CB 0.780 19.693 19.000 -0.144 0.000 1.197 121 A HN 0.993 nan 8.150 nan 0.000 0.484 122 E N 0.797 120.961 120.200 -0.060 0.000 2.342 122 E HA 0.543 4.894 4.350 0.000 0.000 0.257 122 E C -1.027 175.561 176.600 -0.021 0.000 1.150 122 E CA -0.685 55.688 56.400 -0.043 0.000 0.926 122 E CB 0.962 30.645 29.700 -0.028 0.000 1.074 122 E HN 0.217 nan 8.360 nan 0.000 0.449 123 V N 1.763 121.659 119.914 -0.031 0.000 2.495 123 V HA 0.182 4.302 4.120 0.000 0.000 0.298 123 V C -0.542 175.484 176.094 -0.114 0.000 1.031 123 V CA -1.035 61.271 62.300 0.011 0.000 0.871 123 V CB 1.340 33.202 31.823 0.064 0.000 0.988 123 V HN 0.750 nan 8.190 nan 0.000 0.432 124 N N 4.327 122.981 118.700 -0.077 0.000 2.558 124 N HA 0.318 5.058 4.740 0.000 0.000 0.233 124 N C -0.614 174.784 175.510 -0.187 0.000 1.038 124 N CA -0.370 52.581 53.050 -0.165 0.000 0.934 124 N CB 0.860 39.293 38.487 -0.090 0.000 1.175 124 N HN 0.660 nan 8.380 nan 0.000 0.512 125 M N 3.489 122.825 119.600 -0.441 0.000 2.146 125 M HA 0.509 4.989 4.480 0.000 0.000 0.357 125 M C -0.510 175.754 176.300 -0.060 0.000 1.261 125 M CA -0.468 54.621 55.300 -0.352 0.000 1.106 125 M CB 0.821 32.888 32.600 -0.889 0.000 1.612 125 M HN 0.549 nan 8.290 nan 0.000 0.470 126 A N 5.071 127.924 122.820 0.054 0.000 2.306 126 A HA 0.695 5.015 4.320 0.000 0.000 0.314 126 A C -0.704 177.011 177.584 0.218 0.000 1.164 126 A CA -0.644 51.477 52.037 0.140 0.000 0.822 126 A CB 0.481 19.527 19.000 0.076 0.000 1.130 126 A HN 1.065 nan 8.150 nan 0.000 0.496 127 V N 0.871 120.930 119.914 0.241 0.000 2.630 127 V HA 0.519 4.639 4.120 0.000 0.000 0.305 127 V C 0.127 176.324 176.094 0.172 0.000 1.046 127 V CA -1.196 61.231 62.300 0.211 0.000 0.934 127 V CB 1.632 33.554 31.823 0.165 0.000 1.003 127 V HN 0.835 nan 8.190 nan 0.000 0.451 128 N N 3.203 122.003 118.700 0.166 0.000 2.405 128 N HA 0.248 4.988 4.740 0.000 0.000 0.260 128 N C -0.122 175.452 175.510 0.108 0.000 1.152 128 N CA -0.022 53.105 53.050 0.128 0.000 0.948 128 N CB 0.494 39.051 38.487 0.117 0.000 1.111 128 N HN 0.854 nan 8.380 nan 0.000 0.485 129 L N 2.741 124.032 121.223 0.114 0.000 3.066 129 L HA 0.350 4.690 4.340 0.000 0.000 0.265 129 L C 1.616 178.540 176.870 0.089 0.000 1.232 129 L CA -0.378 54.529 54.840 0.111 0.000 1.031 129 L CB 0.554 42.718 42.059 0.176 0.000 1.379 129 L HN 0.572 nan 8.230 nan 0.000 0.563 130 G N 0.347 109.184 108.800 0.061 0.000 2.695 130 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 130 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 130 G C 1.458 176.372 174.900 0.022 0.000 1.295 130 G CA 1.101 46.222 45.100 0.035 0.000 0.882 130 G HN 0.303 nan 8.290 nan 0.000 0.570 131 T N -1.325 113.238 114.554 0.014 0.000 3.081 131 T HA 0.341 4.691 4.350 0.000 0.000 0.255 131 T C 1.182 175.884 174.700 0.004 0.000 1.113 131 T CA 0.080 62.181 62.100 0.003 0.000 1.082 131 T CB 0.144 69.005 68.868 -0.012 0.000 0.939 131 T HN 0.198 nan 8.240 nan 0.000 0.506 132 R N -0.688 119.823 120.500 0.019 0.000 3.029 132 R HA 0.783 5.123 4.340 0.000 0.000 0.239 132 R C 0.245 176.564 176.300 0.032 0.000 1.351 132 R CA -0.825 55.289 56.100 0.023 0.000 1.052 132 R CB 1.536 31.856 30.300 0.034 0.000 1.354 132 R HN 0.259 nan 8.270 nan 0.000 0.499 133 G N -0.325 108.493 108.800 0.030 0.000 2.933 133 G HA2 0.222 4.182 3.960 0.000 0.000 0.203 133 G HA3 0.222 4.182 3.960 0.000 0.000 0.203 133 G C 0.503 175.409 174.900 0.010 0.000 1.170 133 G CA -0.403 44.708 45.100 0.018 0.000 0.880 133 G HN 0.614 nan 8.290 nan 0.000 0.573 134 I N -1.394 119.172 120.570 -0.006 0.000 2.546 134 I HA 0.134 4.304 4.170 0.000 0.000 0.255 134 I C 1.718 177.830 176.117 -0.008 0.000 1.163 134 I CA 2.251 63.539 61.300 -0.020 0.000 1.457 134 I CB -0.103 37.879 38.000 -0.030 0.000 1.092 134 I HN 0.350 nan 8.210 nan 0.000 0.434 135 D N 1.874 122.281 120.400 0.012 0.000 2.097 135 D HA -0.113 4.528 4.640 0.000 0.000 0.197 135 D C 2.255 178.574 176.300 0.032 0.000 0.984 135 D CA 1.736 55.750 54.000 0.024 0.000 0.826 135 D CB 0.078 40.900 40.800 0.035 0.000 0.973 135 D HN 0.421 nan 8.370 nan 0.000 0.460 136 A N 0.288 123.146 122.820 0.062 0.000 1.972 136 A HA 0.077 4.398 4.320 0.000 0.000 0.219 136 A C 2.292 179.923 177.584 0.078 0.000 1.169 136 A CA 1.917 54.047 52.037 0.154 0.000 0.635 136 A CB -0.861 18.247 19.000 0.180 0.000 0.810 136 A HN 0.326 nan 8.150 nan 0.000 0.446 137 A N 1.069 123.885 122.820 -0.007 0.000 1.855 137 A HA -0.155 4.165 4.320 0.000 0.000 0.215 137 A C 2.233 179.701 177.584 -0.192 0.000 1.191 137 A CA 1.667 53.644 52.037 -0.099 0.000 0.613 137 A CB -0.538 18.412 19.000 -0.083 0.000 0.829 137 A HN 0.709 nan 8.150 nan 0.000 0.442 138 R N -0.487 119.933 120.500 -0.134 0.000 2.081 138 R HA -0.101 4.239 4.340 0.000 0.000 0.235 138 R C 1.539 177.729 176.300 -0.183 0.000 1.131 138 R CA 1.692 57.707 56.100 -0.142 0.000 0.960 138 R CB -0.690 29.579 30.300 -0.051 0.000 0.856 138 R HN 0.376 nan 8.270 nan 0.000 0.436 139 N N 1.075 119.661 118.700 -0.190 0.000 2.188 139 N HA -0.136 4.605 4.740 0.000 0.000 0.184 139 N C 1.687 176.912 175.510 -0.474 0.000 1.018 139 N CA 1.019 53.845 53.050 -0.373 0.000 0.858 139 N CB -0.276 37.914 38.487 -0.495 0.000 0.989 139 N HN 0.187 nan 8.380 nan 0.000 0.426 140 L N 0.839 121.711 121.223 -0.585 0.000 2.093 140 L HA -0.010 4.330 4.340 0.000 0.000 0.208 140 L C 1.904 178.489 176.870 -0.475 0.000 1.085 140 L CA 1.128 55.393 54.840 -0.958 0.000 0.755 140 L CB -0.465 40.972 42.059 -1.036 0.000 0.904 140 L HN -0.117 nan 8.230 nan 0.000 0.435 141 V N -0.159 119.465 119.914 -0.483 0.000 2.343 141 V HA -0.284 3.836 4.120 0.000 0.000 0.247 141 V C 2.572 178.581 176.094 -0.142 0.000 1.051 141 V CA 1.947 63.970 62.300 -0.462 0.000 1.036 141 V CB -0.665 30.804 31.823 -0.590 0.000 0.654 141 V HN 0.599 nan 8.190 nan 0.000 0.451 142 E N -0.494 119.642 120.200 -0.107 0.000 2.031 142 E HA -0.289 4.061 4.350 0.000 0.000 0.193 142 E C 2.231 178.913 176.600 0.138 0.000 0.994 142 E CA 1.804 58.223 56.400 0.031 0.000 0.800 142 E CB -0.318 29.398 29.700 0.027 0.000 0.752 142 E HN 0.671 nan 8.360 nan 0.000 0.447 143 Y N 0.721 121.008 120.300 -0.022 0.000 2.114 143 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 143 Y C 2.341 178.310 175.900 0.116 0.000 1.165 143 Y CA 2.069 60.211 58.100 0.069 0.000 1.148 143 Y CB -0.438 37.961 38.460 -0.101 0.000 0.972 143 Y HN 0.212 nan 8.280 nan 0.000 0.504 144 C N 0.066 119.533 119.300 0.278 0.000 2.475 144 C HA -0.041 4.420 4.460 0.000 0.000 0.279 144 C C 2.038 177.181 174.990 0.255 0.000 1.322 144 C CA 1.340 60.583 59.018 0.374 0.000 1.734 144 C CB -0.981 27.076 27.740 0.528 0.000 2.005 144 C HN 0.614 nan 8.230 nan 0.000 0.495 145 N N -2.049 116.771 118.700 0.200 0.000 2.317 145 N HA 0.052 4.792 4.740 0.000 0.000 0.199 145 N C 0.379 175.971 175.510 0.137 0.000 1.145 145 N CA 0.080 53.237 53.050 0.178 0.000 0.882 145 N CB -0.290 38.313 38.487 0.193 0.000 1.113 145 N HN 0.560 nan 8.380 nan 0.000 0.486 146 H N 1.695 120.790 119.070 0.042 0.000 2.722 146 H HA 0.097 4.653 4.556 0.000 0.000 0.328 146 H C -1.572 173.764 175.328 0.012 0.000 1.067 146 H CA -1.289 54.779 56.048 0.034 0.000 1.447 146 H CB 1.844 31.635 29.762 0.047 0.000 1.469 146 H HN -0.044 nan 8.280 nan 0.000 0.544 147 P HA -0.119 nan 4.420 nan 0.000 0.214 147 P C -0.212 177.046 177.300 -0.070 0.000 1.163 147 P CA 1.262 64.279 63.100 -0.140 0.000 0.883 147 P CB 0.370 31.967 31.700 -0.172 0.000 0.788 148 S N -5.620 110.054 115.700 -0.043 0.000 2.688 148 S HA 0.476 4.946 4.470 0.000 0.000 0.266 148 S C 0.424 175.083 174.600 0.098 0.000 1.061 148 S CA -0.107 58.109 58.200 0.027 0.000 0.844 148 S CB 0.365 63.557 63.200 -0.014 0.000 1.103 148 S HN 0.477 nan 8.310 nan 0.000 0.471 149 G N 0.099 108.948 108.800 0.081 0.000 2.157 149 G HA2 -0.016 3.944 3.960 0.000 0.000 0.248 149 G HA3 -0.016 3.944 3.960 0.000 0.000 0.248 149 G C 0.162 175.133 174.900 0.118 0.000 0.979 149 G CA 0.703 45.857 45.100 0.090 0.000 0.650 149 G HN 2.193 nan 8.290 nan 0.000 0.529 150 S N -1.682 114.097 115.700 0.131 0.000 2.632 150 S HA 0.667 5.137 4.470 0.000 0.000 0.289 150 S C 0.564 175.218 174.600 0.091 0.000 1.115 150 S CA 0.015 58.281 58.200 0.110 0.000 0.889 150 S CB 1.899 65.142 63.200 0.071 0.000 1.116 150 S HN 0.966 nan 8.310 nan 0.000 0.486 151 Y N 1.180 121.469 120.300 -0.019 0.000 2.081 151 Y HA -0.226 4.324 4.550 0.000 0.000 0.280 151 Y C 1.728 177.569 175.900 -0.099 0.000 1.163 151 Y CA 1.986 60.019 58.100 -0.113 0.000 1.135 151 Y CB -0.632 37.684 38.460 -0.240 0.000 0.970 151 Y HN 0.794 nan 8.280 nan 0.000 0.498 152 Y N 0.023 120.425 120.300 0.169 0.000 2.314 152 Y HA -0.174 4.376 4.550 0.000 0.000 0.293 152 Y C 2.952 178.875 175.900 0.038 0.000 1.129 152 Y CA 1.426 59.637 58.100 0.185 0.000 1.201 152 Y CB -0.755 37.932 38.460 0.377 0.000 0.999 152 Y HN 0.302 nan 8.280 nan 0.000 0.541 153 S N -0.744 115.042 115.700 0.143 0.000 2.371 153 S HA -0.149 4.322 4.470 0.000 0.000 0.224 153 S C 1.537 176.091 174.600 -0.077 0.000 1.029 153 S CA 1.317 59.542 58.200 0.042 0.000 0.978 153 S CB -0.419 62.886 63.200 0.175 0.000 0.833 153 S HN 0.319 nan 8.310 nan 0.000 0.466 154 D N 1.401 121.749 120.400 -0.087 0.000 2.219 154 D HA 0.021 4.661 4.640 0.000 0.000 0.205 154 D C 1.783 177.943 176.300 -0.233 0.000 0.970 154 D CA 0.487 54.404 54.000 -0.138 0.000 0.851 154 D CB -0.392 40.339 40.800 -0.115 0.000 0.943 154 D HN 0.324 nan 8.370 nan 0.000 0.488 155 L N 0.975 121.997 121.223 -0.334 0.000 2.056 155 L HA -0.080 4.261 4.340 0.000 0.000 0.207 155 L C 2.275 178.904 176.870 -0.402 0.000 1.078 155 L CA 1.521 56.114 54.840 -0.412 0.000 0.749 155 L CB -0.320 41.546 42.059 -0.321 0.000 0.901 155 L HN -0.158 nan 8.230 nan 0.000 0.433 156 R N -0.223 120.043 120.500 -0.390 0.000 2.091 156 R HA -0.179 4.161 4.340 0.000 0.000 0.238 156 R C 2.306 178.557 176.300 -0.082 0.000 1.136 156 R CA 2.154 57.978 56.100 -0.461 0.000 0.959 156 R CB -0.466 29.306 30.300 -0.880 0.000 0.856 156 R HN 0.467 nan 8.270 nan 0.000 0.437 157 I N 0.884 121.384 120.570 -0.117 0.000 2.163 157 I HA -0.280 3.891 4.170 0.000 0.000 0.243 157 I C 2.611 178.724 176.117 -0.007 0.000 1.085 157 I CA 1.501 62.774 61.300 -0.044 0.000 1.347 157 I CB -0.464 37.499 38.000 -0.062 0.000 1.044 157 I HN 0.275 nan 8.210 nan 0.000 0.408 158 A N -0.137 122.647 122.820 -0.060 0.000 1.978 158 A HA -0.236 4.084 4.320 0.000 0.000 0.220 158 A C 1.942 179.610 177.584 0.139 0.000 1.170 158 A CA 1.620 53.649 52.037 -0.014 0.000 0.636 158 A CB -0.838 18.107 19.000 -0.091 0.000 0.810 158 A HN 0.456 nan 8.150 nan 0.000 0.448 159 H N -1.249 117.924 119.070 0.170 0.000 2.556 159 H HA 0.263 4.819 4.556 0.000 0.000 0.268 159 H C 1.613 177.108 175.328 0.279 0.000 0.996 159 H CA 0.319 56.531 56.048 0.274 0.000 1.157 159 H CB -0.130 29.885 29.762 0.422 0.000 1.355 159 H HN 0.635 nan 8.280 nan 0.000 0.597 160 G N -0.309 108.618 108.800 0.212 0.000 2.168 160 G HA2 -0.225 3.735 3.960 0.000 0.000 0.197 160 G HA3 -0.225 3.735 3.960 0.000 0.000 0.197 160 G C -0.535 174.088 174.900 -0.462 0.000 0.997 160 G CA -0.483 44.543 45.100 -0.123 0.000 0.658 160 G HN 0.355 nan 8.290 nan 0.000 0.513 161 Y N 0.416 120.745 120.300 0.048 0.000 2.787 161 Y HA 0.485 5.036 4.550 0.000 0.000 0.352 161 Y C 1.275 177.116 175.900 -0.099 0.000 1.027 161 Y CA -0.450 57.633 58.100 -0.027 0.000 1.219 161 Y CB 1.326 39.760 38.460 -0.043 0.000 1.110 161 Y HN 0.135 nan 8.280 nan 0.000 0.614 162 K N 0.617 121.004 120.400 -0.022 0.000 2.025 162 K HA -0.047 4.273 4.320 0.000 0.000 0.207 162 K C 0.265 176.839 176.600 -0.045 0.000 1.049 162 K CA 1.162 57.428 56.287 -0.035 0.000 0.933 162 K CB 0.333 32.809 32.500 -0.038 0.000 0.714 162 K HN 0.309 nan 8.250 nan 0.000 0.438 163 E N 2.131 122.306 120.200 -0.042 0.000 2.313 163 E HA 0.165 4.515 4.350 0.000 0.000 0.276 163 E C -2.355 174.188 176.600 -0.096 0.000 1.031 163 E CA -2.761 53.611 56.400 -0.047 0.000 0.857 163 E CB 0.990 30.676 29.700 -0.022 0.000 1.040 163 E HN 0.255 nan 8.360 nan 0.000 0.408 164 P HA 0.030 nan 4.420 nan 0.000 0.269 164 P C 0.577 177.841 177.300 -0.061 0.000 1.215 164 P CA -0.025 63.022 63.100 -0.088 0.000 0.780 164 P CB 0.718 32.414 31.700 -0.007 0.000 0.898 165 H N 1.782 120.908 119.070 0.093 0.000 2.457 165 H HA -0.023 4.533 4.556 0.000 0.000 0.294 165 H C 0.434 175.819 175.328 0.096 0.000 1.064 165 H CA 0.823 56.928 56.048 0.095 0.000 1.330 165 H CB -0.092 29.734 29.762 0.107 0.000 1.395 165 H HN 0.514 nan 8.280 nan 0.000 0.541 166 K N 0.426 120.966 120.400 0.235 0.000 3.257 166 K HA -0.173 4.147 4.320 0.000 0.000 0.270 166 K C -0.468 176.252 176.600 0.199 0.000 0.984 166 K CA 0.218 56.621 56.287 0.193 0.000 0.739 166 K CB -1.924 30.649 32.500 0.121 0.000 1.351 166 K HN 0.303 nan 8.250 nan 0.000 0.463 167 I N 1.250 121.980 120.570 0.268 0.000 2.517 167 I HA -0.070 4.100 4.170 0.000 0.000 0.285 167 I C 1.645 177.916 176.117 0.256 0.000 1.106 167 I CA -0.027 61.350 61.300 0.128 0.000 1.402 167 I CB 0.768 38.691 38.000 -0.129 0.000 1.399 167 I HN 0.189 nan 8.210 nan 0.000 0.535 168 K N 4.055 124.516 120.400 0.102 0.000 2.067 168 K HA 0.057 4.377 4.320 0.000 0.000 0.203 168 K C 0.295 177.024 176.600 0.215 0.000 1.048 168 K CA 1.269 57.658 56.287 0.170 0.000 0.954 168 K CB 0.276 32.836 32.500 0.099 0.000 0.737 168 K HN 0.605 nan 8.250 nan 0.000 0.444 169 T N 0.777 115.333 114.554 0.002 0.000 2.786 169 T HA 0.405 4.755 4.350 0.000 0.000 0.283 169 T C -1.432 173.190 174.700 -0.130 0.000 0.992 169 T CA -0.475 61.658 62.100 0.054 0.000 0.954 169 T CB 0.585 69.452 68.868 -0.000 0.000 0.934 169 T HN 0.138 nan 8.240 nan 0.000 0.440 170 W N 1.482 122.822 121.300 0.067 0.000 2.666 170 W HA 0.544 5.204 4.660 0.000 0.000 0.334 170 W C -0.410 176.147 176.519 0.064 0.000 1.051 170 W CA -0.852 56.527 57.345 0.057 0.000 1.224 170 W CB 1.061 30.547 29.460 0.043 0.000 1.405 170 W HN 0.502 nan 8.180 nan 0.000 0.513 171 C N 3.574 123.024 119.300 0.249 0.000 2.307 171 C HA 0.397 4.858 4.460 0.000 0.000 0.340 171 C C 0.647 175.773 174.990 0.228 0.000 1.275 171 C CA -0.745 58.390 59.018 0.194 0.000 1.811 171 C CB -0.698 27.110 27.740 0.114 0.000 2.372 171 C HN 0.436 nan 8.230 nan 0.000 0.531 172 L N 5.166 126.524 121.223 0.225 0.000 2.395 172 L HA 0.397 4.737 4.340 0.000 0.000 0.268 172 L C 1.201 178.251 176.870 0.300 0.000 1.223 172 L CA 0.666 55.644 54.840 0.231 0.000 1.093 172 L CB -1.148 41.027 42.059 0.193 0.000 1.349 172 L HN 1.139 nan 8.230 nan 0.000 0.427 173 G N 2.658 111.593 108.800 0.226 0.000 2.750 173 G HA2 -0.310 3.650 3.960 0.000 0.000 0.228 173 G HA3 -0.310 3.650 3.960 0.000 0.000 0.228 173 G C -0.726 174.251 174.900 0.129 0.000 1.367 173 G CA -0.371 44.839 45.100 0.184 0.000 0.871 173 G HN 0.685 nan 8.290 nan 0.000 0.560 174 N N -0.277 118.472 118.700 0.082 0.000 2.371 174 N HA 0.475 5.215 4.740 0.000 0.000 0.291 174 N C -0.061 175.459 175.510 0.016 0.000 1.053 174 N CA 0.390 53.493 53.050 0.087 0.000 0.870 174 N CB 1.544 40.120 38.487 0.148 0.000 1.503 174 N HN 1.140 nan 8.380 nan 0.000 0.485 175 E N 2.760 122.951 120.200 -0.015 0.000 2.199 175 E HA -0.258 4.092 4.350 0.000 0.000 0.208 175 E C 0.333 176.765 176.600 -0.280 0.000 1.310 175 E CA 0.411 56.753 56.400 -0.098 0.000 0.709 175 E CB -0.411 29.411 29.700 0.203 0.000 1.127 175 E HN 0.649 nan 8.360 nan 0.000 0.354 176 M N -0.004 119.375 119.600 -0.369 0.000 2.492 176 M HA -0.089 4.391 4.480 0.000 0.000 0.262 176 M C 1.560 177.660 176.300 -0.333 0.000 1.090 176 M CA 1.288 56.401 55.300 -0.311 0.000 1.110 176 M CB -0.300 32.064 32.600 -0.394 0.000 1.407 176 M HN 0.350 nan 8.290 nan 0.000 0.470 177 D N -0.014 119.887 120.400 -0.832 0.000 2.348 177 D HA -0.035 4.605 4.640 0.000 0.000 0.216 177 D C 0.870 176.859 176.300 -0.519 0.000 0.970 177 D CA 0.378 53.816 54.000 -0.938 0.000 0.889 177 D CB -0.540 39.215 40.800 -1.742 0.000 0.912 177 D HN 0.193 nan 8.370 nan 0.000 0.524 178 G N 1.461 109.782 108.800 -0.799 0.000 2.358 178 G HA2 0.294 4.255 3.960 0.000 0.000 0.273 178 G HA3 0.294 4.255 3.960 0.000 0.000 0.273 178 G C -1.769 172.390 174.900 -1.235 0.000 1.215 178 G CA -1.026 43.077 45.100 -1.660 0.000 0.910 178 G HN -0.037 nan 8.290 nan 0.000 0.467 179 P HA -0.113 nan 4.420 nan 0.000 0.221 179 P C 1.251 178.368 177.300 -0.305 0.000 1.145 179 P CA 1.021 63.757 63.100 -0.607 0.000 0.795 179 P CB 0.076 31.600 31.700 -0.293 0.000 0.775 180 W N -1.070 120.160 121.300 -0.116 0.000 3.180 180 W HA 0.261 4.922 4.660 0.000 0.000 0.254 180 W C 0.448 176.921 176.519 -0.077 0.000 1.318 180 W CA -0.340 56.952 57.345 -0.089 0.000 1.608 180 W CB -1.251 28.161 29.460 -0.080 0.000 1.124 180 W HN -0.139 nan 8.180 nan 0.000 0.694 181 Q N 1.809 121.345 119.800 -0.441 0.000 2.259 181 Q HA 0.339 4.679 4.340 0.000 0.000 0.249 181 Q C -0.198 175.754 176.000 -0.079 0.000 0.914 181 Q CA -0.440 55.218 55.803 -0.242 0.000 0.904 181 Q CB 0.804 29.331 28.738 -0.353 0.000 1.213 181 Q HN 0.301 nan 8.270 nan 0.000 0.428 182 I N 2.911 123.464 120.570 -0.029 0.000 2.598 182 I HA 0.149 4.319 4.170 0.000 0.000 0.284 182 I C 1.129 177.246 176.117 -0.001 0.000 1.140 182 I CA 0.850 62.145 61.300 -0.009 0.000 1.420 182 I CB 0.310 38.304 38.000 -0.010 0.000 1.387 182 I HN 0.935 nan 8.210 nan 0.000 0.553 183 G N 4.806 113.615 108.800 0.015 0.000 2.273 183 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 183 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 183 G C 0.458 175.367 174.900 0.015 0.000 1.047 183 G CA 0.073 45.184 45.100 0.018 0.000 0.869 183 G HN 0.939 nan 8.290 nan 0.000 0.502 184 H N 0.522 119.549 119.070 -0.072 0.000 3.092 184 H HA 0.260 4.816 4.556 0.000 0.000 0.332 184 H C 0.117 175.438 175.328 -0.012 0.000 1.029 184 H CA 0.964 56.953 56.048 -0.098 0.000 1.376 184 H CB 0.469 30.136 29.762 -0.158 0.000 1.329 184 H HN 0.411 nan 8.280 nan 0.000 0.598 185 K N 3.073 123.081 120.400 -0.654 0.000 2.426 185 K HA 0.194 4.514 4.320 0.000 0.000 0.251 185 K C -0.086 176.267 176.600 -0.411 0.000 0.941 185 K CA -0.831 55.206 56.287 -0.417 0.000 0.808 185 K CB 1.974 34.449 32.500 -0.042 0.000 1.265 185 K HN 0.781 nan 8.250 nan 0.000 0.432 186 T N -1.438 112.990 114.554 -0.211 0.000 2.748 186 T HA 0.130 4.480 4.350 0.000 0.000 0.304 186 T C 1.384 176.045 174.700 -0.066 0.000 1.041 186 T CA 0.008 62.116 62.100 0.014 0.000 1.033 186 T CB 1.055 69.921 68.868 -0.003 0.000 0.995 186 T HN 0.622 nan 8.240 nan 0.000 0.536 187 A N 0.824 123.526 122.820 -0.197 0.000 1.940 187 A HA 0.011 4.331 4.320 0.000 0.000 0.219 187 A C 2.394 179.650 177.584 -0.547 0.000 1.176 187 A CA 1.652 53.223 52.037 -0.777 0.000 0.631 187 A CB -1.164 17.467 19.000 -0.615 0.000 0.814 187 A HN 0.734 nan 8.150 nan 0.000 0.446 188 V N -0.204 119.491 119.914 -0.366 0.000 2.323 188 V HA -0.228 3.892 4.120 0.000 0.000 0.244 188 V C 2.372 178.212 176.094 -0.423 0.000 1.041 188 V CA 2.136 64.153 62.300 -0.471 0.000 1.025 188 V CB -0.820 30.862 31.823 -0.234 0.000 0.656 188 V HN 0.634 nan 8.190 nan 0.000 0.451 189 E N -0.680 119.378 120.200 -0.237 0.000 2.058 189 E HA -0.284 4.066 4.350 0.000 0.000 0.194 189 E C 2.141 178.645 176.600 -0.159 0.000 0.997 189 E CA 1.983 58.287 56.400 -0.160 0.000 0.801 189 E CB -0.308 29.335 29.700 -0.095 0.000 0.746 189 E HN 0.718 nan 8.360 nan 0.000 0.450 190 Y N 1.030 121.179 120.300 -0.251 0.000 2.145 190 Y HA -0.120 4.430 4.550 0.000 0.000 0.286 190 Y C 2.269 178.027 175.900 -0.237 0.000 1.145 190 Y CA 1.745 59.729 58.100 -0.194 0.000 1.148 190 Y CB -0.748 37.638 38.460 -0.124 0.000 0.981 190 Y HN -0.010 nan 8.280 nan 0.000 0.507 191 G N 0.634 109.079 108.800 -0.592 0.000 2.440 191 G HA2 -0.240 3.721 3.960 0.000 0.000 0.218 191 G HA3 -0.240 3.721 3.960 0.000 0.000 0.218 191 G C 1.814 176.469 174.900 -0.409 0.000 1.154 191 G CA 0.799 45.553 45.100 -0.577 0.000 0.767 191 G HN 0.236 nan 8.290 nan 0.000 0.552 192 R N -0.070 120.204 120.500 -0.376 0.000 2.066 192 R HA 0.106 4.446 4.340 0.000 0.000 0.232 192 R C 2.522 178.715 176.300 -0.179 0.000 1.131 192 R CA 0.776 56.775 56.100 -0.168 0.000 0.955 192 R CB -0.964 29.259 30.300 -0.127 0.000 0.851 192 R HN 0.479 nan 8.270 nan 0.000 0.432 193 I N 0.726 121.165 120.570 -0.217 0.000 2.315 193 I HA -0.194 3.977 4.170 0.000 0.000 0.248 193 I C 2.088 178.073 176.117 -0.220 0.000 1.117 193 I CA 1.072 62.270 61.300 -0.169 0.000 1.404 193 I CB -0.107 37.835 38.000 -0.097 0.000 1.071 193 I HN 0.091 nan 8.210 nan 0.000 0.419 194 A N -0.366 122.215 122.820 -0.399 0.000 1.902 194 A HA -0.281 4.039 4.320 0.000 0.000 0.217 194 A C 2.520 179.958 177.584 -0.243 0.000 1.181 194 A CA 1.688 53.495 52.037 -0.383 0.000 0.623 194 A CB -1.480 17.085 19.000 -0.726 0.000 0.818 194 A HN 0.666 nan 8.150 nan 0.000 0.443 195 C N -0.350 118.823 119.300 -0.213 0.000 2.413 195 C HA -0.119 4.341 4.460 0.000 0.000 0.277 195 C C 2.650 177.495 174.990 -0.242 0.000 1.228 195 C CA 1.707 60.638 59.018 -0.144 0.000 1.731 195 C CB -1.068 26.645 27.740 -0.046 0.000 2.042 195 C HN 0.636 nan 8.230 nan 0.000 0.468 196 E N 0.677 120.761 120.200 -0.194 0.000 2.152 196 E HA -0.036 4.314 4.350 0.000 0.000 0.192 196 E C 2.360 178.836 176.600 -0.206 0.000 0.983 196 E CA 1.370 57.655 56.400 -0.191 0.000 0.818 196 E CB -0.763 28.874 29.700 -0.105 0.000 0.758 196 E HN 0.772 nan 8.360 nan 0.000 0.467 197 A N 1.554 124.268 122.820 -0.176 0.000 1.898 197 A HA -0.028 4.293 4.320 0.000 0.000 0.216 197 A C 2.436 179.890 177.584 -0.216 0.000 1.181 197 A CA 1.880 53.823 52.037 -0.156 0.000 0.620 197 A CB -0.601 18.336 19.000 -0.105 0.000 0.819 197 A HN 0.256 nan 8.150 nan 0.000 0.442 198 A N -0.055 122.622 122.820 -0.238 0.000 1.908 198 A HA -0.211 4.109 4.320 0.000 0.000 0.218 198 A C 2.114 179.443 177.584 -0.426 0.000 1.181 198 A CA 2.033 53.913 52.037 -0.260 0.000 0.627 198 A CB -0.470 18.414 19.000 -0.193 0.000 0.818 198 A HN 0.552 nan 8.150 nan 0.000 0.445 199 K N -0.421 119.599 120.400 -0.633 0.000 2.026 199 K HA -0.125 4.195 4.320 0.000 0.000 0.208 199 K C 1.970 177.959 176.600 -1.017 0.000 1.048 199 K CA 1.780 57.424 56.287 -1.071 0.000 0.929 199 K CB -0.489 31.277 32.500 -1.224 0.000 0.713 199 K HN 0.532 nan 8.250 nan 0.000 0.439 200 V N -1.266 118.353 119.914 -0.491 0.000 2.548 200 V HA -0.178 3.943 4.120 0.000 0.000 0.249 200 V C 2.021 178.052 176.094 -0.105 0.000 1.055 200 V CA 1.376 63.626 62.300 -0.084 0.000 1.065 200 V CB -0.607 31.242 31.823 0.043 0.000 0.681 200 V HN 0.212 nan 8.190 nan 0.000 0.462 201 M N 0.112 119.577 119.600 -0.224 0.000 2.132 201 M HA -0.081 4.400 4.480 0.000 0.000 0.263 201 M C 2.382 178.559 176.300 -0.205 0.000 1.065 201 M CA 1.982 57.131 55.300 -0.251 0.000 1.122 201 M CB -0.457 31.946 32.600 -0.327 0.000 1.365 201 M HN 0.223 nan 8.290 nan 0.000 0.411 202 K N -0.775 119.483 120.400 -0.237 0.000 2.288 202 K HA -0.129 4.192 4.320 0.000 0.000 0.201 202 K C 1.780 178.356 176.600 -0.041 0.000 1.048 202 K CA 0.813 57.001 56.287 -0.164 0.000 0.956 202 K CB -0.011 32.362 32.500 -0.212 0.000 0.746 202 K HN 0.418 nan 8.250 nan 0.000 0.461 203 W N 0.715 121.979 121.300 -0.060 0.000 2.436 203 W HA -0.074 4.587 4.660 0.000 0.000 0.284 203 W C 1.933 178.434 176.519 -0.030 0.000 1.225 203 W CA 0.254 57.576 57.345 -0.039 0.000 1.271 203 W CB -0.789 28.642 29.460 -0.048 0.000 1.114 203 W HN -0.199 nan 8.180 nan 0.000 0.559 204 V N 0.141 120.150 119.914 0.157 0.000 2.295 204 V HA -0.175 3.945 4.120 0.000 0.000 0.246 204 V C 0.248 176.404 176.094 0.104 0.000 1.049 204 V CA 2.155 64.504 62.300 0.082 0.000 1.024 204 V CB -0.546 31.271 31.823 -0.010 0.000 0.648 204 V HN -0.092 nan 8.190 nan 0.000 0.447 205 D N -1.167 119.267 120.400 0.057 0.000 2.323 205 D HA 0.222 4.862 4.640 0.000 0.000 0.242 205 D C -2.253 174.077 176.300 0.051 0.000 1.347 205 D CA -1.717 52.324 54.000 0.067 0.000 0.988 205 D CB 1.771 42.605 40.800 0.058 0.000 1.314 205 D HN 0.074 nan 8.370 nan 0.000 0.564 206 P HA -0.057 nan 4.420 nan 0.000 0.234 206 P C 1.161 178.497 177.300 0.060 0.000 1.167 206 P CA 0.740 63.875 63.100 0.060 0.000 0.763 206 P CB -0.100 31.648 31.700 0.080 0.000 0.835 207 T N -2.570 112.029 114.554 0.074 0.000 3.085 207 T HA 0.026 4.376 4.350 0.000 0.000 0.263 207 T C 1.175 175.943 174.700 0.113 0.000 1.127 207 T CA -0.239 61.913 62.100 0.087 0.000 1.103 207 T CB -1.046 67.876 68.868 0.091 0.000 0.921 207 T HN 0.170 nan 8.240 nan 0.000 0.510 208 I N -0.701 119.941 120.570 0.121 0.000 2.945 208 I HA 0.516 4.686 4.170 0.000 0.000 0.292 208 I C -0.383 175.833 176.117 0.164 0.000 1.093 208 I CA -0.928 60.487 61.300 0.190 0.000 1.336 208 I CB 0.708 38.820 38.000 0.188 0.000 1.435 208 I HN 0.048 nan 8.210 nan 0.000 0.593 209 E N 4.249 124.594 120.200 0.241 0.000 2.277 209 E HA 0.701 5.051 4.350 0.000 0.000 0.266 209 E C -1.319 175.448 176.600 0.279 0.000 0.901 209 E CA -0.887 55.651 56.400 0.230 0.000 0.782 209 E CB 2.765 32.664 29.700 0.332 0.000 1.228 209 E HN 0.494 nan 8.360 nan 0.000 0.424 210 L N 1.158 122.516 121.223 0.226 0.000 2.381 210 L HA 0.551 4.891 4.340 0.000 0.000 0.268 210 L C -0.973 176.051 176.870 0.256 0.000 0.997 210 L CA -1.216 53.756 54.840 0.220 0.000 0.818 210 L CB 2.106 44.229 42.059 0.108 0.000 1.310 210 L HN 0.261 nan 8.230 nan 0.000 0.416 211 V N 2.932 122.995 119.914 0.248 0.000 2.384 211 V HA 0.368 4.488 4.120 0.000 0.000 0.287 211 V C 0.073 176.292 176.094 0.208 0.000 1.020 211 V CA -0.785 61.658 62.300 0.239 0.000 0.850 211 V CB 1.849 33.779 31.823 0.179 0.000 0.987 211 V HN 0.512 nan 8.190 nan 0.000 0.436 212 V N 1.768 121.802 119.914 0.200 0.000 2.644 212 V HA 0.486 4.606 4.120 0.000 0.000 0.295 212 V C 0.343 176.613 176.094 0.293 0.000 1.053 212 V CA -0.771 61.694 62.300 0.276 0.000 0.987 212 V CB 1.114 33.070 31.823 0.221 0.000 1.006 212 V HN 0.850 nan 8.190 nan 0.000 0.472 213 C N 4.416 123.936 119.300 0.366 0.000 2.648 213 C HA 0.591 5.052 4.460 0.000 0.000 0.415 213 C C 1.420 176.602 174.990 0.321 0.000 1.366 213 C CA 0.587 59.703 59.018 0.165 0.000 1.756 213 C CB -0.769 26.899 27.740 -0.121 0.000 2.549 213 C HN 1.246 nan 8.230 nan 0.000 0.597 214 G N 2.962 111.840 108.800 0.130 0.000 2.508 214 G HA2 0.408 4.368 3.960 0.000 0.000 0.278 214 G HA3 0.408 4.368 3.960 0.000 0.000 0.278 214 G C -0.102 174.693 174.900 -0.174 0.000 1.389 214 G CA -0.307 44.901 45.100 0.180 0.000 1.050 214 G HN 0.749 nan 8.290 nan 0.000 0.522 215 S N -0.725 114.911 115.700 -0.107 0.000 2.568 215 S HA 0.151 4.621 4.470 0.000 0.000 0.282 215 S C 1.751 176.248 174.600 -0.172 0.000 1.338 215 S CA 0.150 58.202 58.200 -0.248 0.000 1.045 215 S CB 1.308 64.619 63.200 0.186 0.000 0.873 215 S HN 0.758 nan 8.310 nan 0.000 0.516 216 S N 1.561 117.166 115.700 -0.158 0.000 2.603 216 S HA 0.061 4.532 4.470 0.000 0.000 0.229 216 S C 0.490 175.215 174.600 0.207 0.000 0.972 216 S CA -0.072 58.171 58.200 0.071 0.000 0.935 216 S CB -0.417 63.014 63.200 0.385 0.000 0.769 216 S HN 0.729 nan 8.310 nan 0.000 0.536 217 N N 0.117 118.875 118.700 0.097 0.000 4.059 217 N HA 0.094 4.835 4.740 0.000 0.000 0.212 217 N C -0.260 175.042 175.510 -0.346 0.000 1.159 217 N CA -0.529 52.510 53.050 -0.020 0.000 0.967 217 N CB 0.866 39.382 38.487 0.049 0.000 1.589 217 N HN 0.002 nan 8.380 nan 0.000 0.549 218 R N 1.041 121.074 120.500 -0.779 0.000 2.189 218 R HA 0.082 4.422 4.340 0.000 0.000 0.223 218 R C 0.351 176.181 176.300 -0.784 0.000 1.092 218 R CA 1.118 56.387 56.100 -1.386 0.000 0.989 218 R CB 0.120 29.585 30.300 -1.392 0.000 0.876 218 R HN 0.408 nan 8.270 nan 0.000 0.457 219 N N -0.404 118.081 118.700 -0.358 0.000 2.353 219 N HA 0.015 4.756 4.740 0.000 0.000 0.185 219 N C -0.020 175.467 175.510 -0.039 0.000 1.098 219 N CA 0.302 53.260 53.050 -0.153 0.000 0.872 219 N CB 0.207 38.640 38.487 -0.090 0.000 0.970 219 N HN 0.068 nan 8.380 nan 0.000 0.467 220 M N 1.372 120.967 119.600 -0.009 0.000 2.248 220 M HA 0.014 4.494 4.480 0.000 0.000 0.343 220 M C -1.062 175.305 176.300 0.112 0.000 1.243 220 M CA -0.947 54.395 55.300 0.069 0.000 1.025 220 M CB -0.329 32.310 32.600 0.066 0.000 1.759 220 M HN -0.145 nan 8.290 nan 0.000 0.452 221 P HA -0.104 nan 4.420 nan 0.000 0.218 221 P C 1.003 178.381 177.300 0.130 0.000 1.148 221 P CA 1.442 64.601 63.100 0.098 0.000 0.822 221 P CB -0.308 31.434 31.700 0.070 0.000 0.784 222 T N -4.819 109.823 114.554 0.146 0.000 3.219 222 T HA 0.078 4.428 4.350 0.000 0.000 0.249 222 T C 0.356 175.201 174.700 0.241 0.000 1.099 222 T CA -0.571 61.645 62.100 0.193 0.000 0.988 222 T CB -1.158 67.858 68.868 0.245 0.000 0.999 222 T HN -0.144 nan 8.240 nan 0.000 0.550 223 F N 2.603 122.605 119.950 0.087 0.000 2.607 223 F HA 0.381 4.908 4.527 0.000 0.000 0.374 223 F C 1.382 177.264 175.800 0.138 0.000 1.104 223 F CA 0.014 58.069 58.000 0.093 0.000 1.296 223 F CB -0.132 38.880 39.000 0.021 0.000 1.085 223 F HN 0.423 nan 8.300 nan 0.000 0.584 224 A N 3.408 125.766 122.820 -0.770 0.000 1.710 224 A HA -0.392 3.929 4.320 0.000 0.000 0.225 224 A C 2.077 179.579 177.584 -0.138 0.000 0.527 224 A CA 1.331 52.975 52.037 -0.655 0.000 1.123 224 A CB -2.319 16.210 19.000 -0.785 0.000 1.445 224 A HN 0.812 nan 8.150 nan 0.000 0.714 225 E N -0.829 119.347 120.200 -0.041 0.000 2.097 225 E HA -0.256 4.094 4.350 0.000 0.000 0.196 225 E C 1.799 178.470 176.600 0.118 0.000 1.000 225 E CA 1.753 58.187 56.400 0.056 0.000 0.804 225 E CB -0.274 29.474 29.700 0.080 0.000 0.740 225 E HN 0.907 nan 8.360 nan 0.000 0.454 226 W N 1.593 122.895 121.300 0.004 0.000 2.333 226 W HA -0.228 4.433 4.660 0.000 0.000 0.316 226 W C 1.564 178.116 176.519 0.055 0.000 1.215 226 W CA 1.992 59.361 57.345 0.040 0.000 1.278 226 W CB -0.337 29.156 29.460 0.055 0.000 1.154 226 W HN 0.086 nan 8.180 nan 0.000 0.486 227 E N 0.679 121.063 120.200 0.308 0.000 2.077 227 E HA -0.152 4.198 4.350 0.000 0.000 0.193 227 E C 2.439 179.084 176.600 0.075 0.000 0.989 227 E CA 2.195 58.722 56.400 0.212 0.000 0.800 227 E CB -0.879 28.950 29.700 0.214 0.000 0.746 227 E HN 0.261 nan 8.360 nan 0.000 0.452 228 A N 0.172 123.039 122.820 0.080 0.000 1.877 228 A HA -0.190 4.131 4.320 0.000 0.000 0.216 228 A C 2.382 179.984 177.584 0.030 0.000 1.186 228 A CA 2.020 54.117 52.037 0.100 0.000 0.620 228 A CB -0.977 18.149 19.000 0.210 0.000 0.822 228 A HN 0.255 nan 8.150 nan 0.000 0.443 229 T N -0.380 114.168 114.554 -0.009 0.000 2.746 229 T HA -0.103 4.247 4.350 0.000 0.000 0.267 229 T C 1.892 176.565 174.700 -0.044 0.000 1.039 229 T CA 1.550 63.636 62.100 -0.024 0.000 1.142 229 T CB -0.385 68.425 68.868 -0.097 0.000 0.866 229 T HN 0.142 nan 8.240 nan 0.000 0.444 230 V N 1.429 121.214 119.914 -0.214 0.000 2.343 230 V HA -0.099 4.021 4.120 0.000 0.000 0.247 230 V C 2.458 178.528 176.094 -0.039 0.000 1.051 230 V CA 1.466 63.637 62.300 -0.215 0.000 1.036 230 V CB -0.590 31.057 31.823 -0.294 0.000 0.654 230 V HN 0.433 nan 8.190 nan 0.000 0.451 231 L N -0.183 121.042 121.223 0.002 0.000 2.141 231 L HA -0.156 4.184 4.340 0.000 0.000 0.209 231 L C 2.338 179.239 176.870 0.053 0.000 1.094 231 L CA 1.586 56.459 54.840 0.055 0.000 0.763 231 L CB -0.579 41.542 42.059 0.104 0.000 0.908 231 L HN 0.376 nan 8.230 nan 0.000 0.437 232 D N -0.627 119.767 120.400 -0.011 0.000 2.182 232 D HA -0.220 4.420 4.640 0.000 0.000 0.201 232 D C 2.106 178.324 176.300 -0.136 0.000 0.986 232 D CA 1.331 55.273 54.000 -0.097 0.000 0.847 232 D CB 0.097 40.833 40.800 -0.107 0.000 0.942 232 D HN 0.342 nan 8.370 nan 0.000 0.467 233 H N -1.856 117.156 119.070 -0.096 0.000 2.544 233 H HA 0.093 4.649 4.556 0.000 0.000 0.269 233 H C 1.344 176.631 175.328 -0.068 0.000 0.970 233 H CA 1.585 57.575 56.048 -0.096 0.000 1.219 233 H CB 0.576 30.251 29.762 -0.145 0.000 1.421 233 H HN 0.304 nan 8.280 nan 0.000 0.555 234 T N -3.815 110.766 114.554 0.045 0.000 3.016 234 T HA -0.042 4.309 4.350 0.000 0.000 0.271 234 T C 1.578 176.269 174.700 -0.015 0.000 0.968 234 T CA -0.431 61.682 62.100 0.021 0.000 0.891 234 T CB -0.535 68.314 68.868 -0.032 0.000 1.149 234 T HN 0.095 nan 8.240 nan 0.000 0.524 235 Y N 3.325 123.549 120.300 -0.126 0.000 2.069 235 Y HA -0.229 4.321 4.550 0.000 0.000 0.278 235 Y C 1.709 177.491 175.900 -0.195 0.000 1.175 235 Y CA 2.307 60.316 58.100 -0.152 0.000 1.134 235 Y CB -0.334 38.024 38.460 -0.171 0.000 0.965 235 Y HN 0.169 nan 8.280 nan 0.000 0.498 236 D N -1.769 118.576 120.400 -0.093 0.000 2.310 236 D HA -0.120 4.520 4.640 0.000 0.000 0.212 236 D C 1.222 177.290 176.300 -0.386 0.000 0.965 236 D CA 1.540 55.383 54.000 -0.262 0.000 0.879 236 D CB -0.281 40.270 40.800 -0.416 0.000 0.921 236 D HN 0.630 nan 8.370 nan 0.000 0.510 237 H N -1.325 117.676 119.070 -0.114 0.000 2.652 237 H HA 0.188 4.744 4.556 0.000 0.000 0.274 237 H C 0.624 175.861 175.328 -0.152 0.000 1.021 237 H CA -0.362 55.598 56.048 -0.146 0.000 1.187 237 H CB 1.038 30.699 29.762 -0.170 0.000 1.505 237 H HN -0.055 nan 8.280 nan 0.000 0.530 238 V N -2.768 117.090 119.914 -0.094 0.000 3.158 238 V HA 0.373 4.493 4.120 0.000 0.000 0.315 238 V C -0.270 175.687 176.094 -0.229 0.000 1.148 238 V CA -0.754 61.478 62.300 -0.112 0.000 1.042 238 V CB 2.867 34.645 31.823 -0.074 0.000 1.101 238 V HN 0.007 nan 8.190 nan 0.000 0.448 239 D N -1.264 119.005 120.400 -0.218 0.000 2.415 239 D HA 0.230 4.870 4.640 0.000 0.000 0.269 239 D C -0.779 175.078 176.300 -0.738 0.000 1.099 239 D CA 0.887 54.596 54.000 -0.484 0.000 0.865 239 D CB 1.170 41.691 40.800 -0.466 0.000 1.359 239 D HN 0.630 nan 8.370 nan 0.000 0.506 240 Y N 0.238 120.514 120.300 -0.041 0.000 2.562 240 Y HA 0.505 5.055 4.550 0.000 0.000 0.345 240 Y C -0.722 175.180 175.900 0.005 0.000 1.045 240 Y CA -1.034 57.065 58.100 -0.003 0.000 1.028 240 Y CB 2.367 40.855 38.460 0.046 0.000 1.297 240 Y HN -0.267 nan 8.280 nan 0.000 0.463 241 I N 1.984 122.662 120.570 0.180 0.000 2.474 241 I HA 0.561 4.732 4.170 0.000 0.000 0.294 241 I C -0.336 175.846 176.117 0.109 0.000 1.005 241 I CA -0.383 61.000 61.300 0.137 0.000 1.113 241 I CB 1.245 39.309 38.000 0.107 0.000 1.289 241 I HN 0.741 nan 8.210 nan 0.000 0.436 242 S N 7.096 122.849 115.700 0.088 0.000 2.610 242 S HA 0.732 5.202 4.470 0.000 0.000 0.273 242 S C -0.764 173.776 174.600 -0.100 0.000 1.274 242 S CA -0.632 57.582 58.200 0.022 0.000 1.023 242 S CB 1.433 64.684 63.200 0.085 0.000 0.962 242 S HN 0.452 nan 8.310 nan 0.000 0.523 243 L N 2.068 123.139 121.223 -0.254 0.000 2.381 243 L HA 0.534 4.874 4.340 0.000 0.000 0.268 243 L C -0.255 176.498 176.870 -0.195 0.000 0.997 243 L CA -0.353 54.175 54.840 -0.520 0.000 0.818 243 L CB 1.971 43.144 42.059 -1.477 0.000 1.310 243 L HN 0.848 nan 8.230 nan 0.000 0.416 244 H N 1.647 120.628 119.070 -0.149 0.000 2.538 244 H HA 0.696 5.252 4.556 0.000 0.000 0.353 244 H C -1.143 174.295 175.328 0.184 0.000 1.109 244 H CA -0.894 55.181 56.048 0.045 0.000 1.192 244 H CB 2.582 32.412 29.762 0.114 0.000 1.555 244 H HN 0.378 nan 8.280 nan 0.000 0.518 245 Q N 2.541 122.481 119.800 0.233 0.000 2.295 245 Q HA 0.310 4.650 4.340 0.000 0.000 0.268 245 Q C -2.164 173.622 176.000 -0.355 0.000 1.010 245 Q CA -0.634 55.211 55.803 0.070 0.000 0.856 245 Q CB 1.452 30.370 28.738 0.300 0.000 1.349 245 Q HN 0.526 nan 8.270 nan 0.000 0.412 246 Y N 1.990 122.258 120.300 -0.053 0.000 2.499 246 Y HA 0.699 5.249 4.550 0.000 0.000 0.347 246 Y C -0.975 174.799 175.900 -0.211 0.000 0.987 246 Y CA -0.681 57.402 58.100 -0.028 0.000 1.044 246 Y CB 1.695 40.306 38.460 0.251 0.000 1.245 246 Y HN 0.535 nan 8.280 nan 0.000 0.461 247 Y N -0.037 120.508 120.300 0.407 0.000 2.602 247 Y HA 0.853 5.403 4.550 0.000 0.000 0.342 247 Y C 0.359 176.478 175.900 0.365 0.000 1.029 247 Y CA -1.748 56.536 58.100 0.306 0.000 1.080 247 Y CB 2.421 41.018 38.460 0.229 0.000 1.284 247 Y HN 0.681 nan 8.280 nan 0.000 0.485 248 G N 0.499 109.566 108.800 0.444 0.000 2.698 248 G HA2 0.284 4.244 3.960 0.000 0.000 0.293 248 G HA3 0.284 4.244 3.960 0.000 0.000 0.293 248 G C -1.759 172.844 174.900 -0.495 0.000 1.437 248 G CA -0.923 44.139 45.100 -0.063 0.000 0.852 248 G HN 0.417 nan 8.290 nan 0.000 0.499 249 N N -0.110 117.715 118.700 -1.458 0.000 3.228 249 N HA 0.177 4.917 4.740 0.000 0.000 0.289 249 N C 1.229 176.297 175.510 -0.737 0.000 1.419 249 N CA -0.473 51.933 53.050 -1.074 0.000 1.088 249 N CB 0.430 38.137 38.487 -1.300 0.000 1.357 249 N HN 0.500 nan 8.380 nan 0.000 0.504 250 R N -0.259 119.928 120.500 -0.522 0.000 2.299 250 R HA 0.013 4.353 4.340 0.000 0.000 0.197 250 R C -0.012 176.220 176.300 -0.113 0.000 0.971 250 R CA 0.863 56.820 56.100 -0.238 0.000 1.030 250 R CB 0.290 30.499 30.300 -0.152 0.000 0.932 250 R HN 0.380 nan 8.270 nan 0.000 0.477 251 D N -1.299 119.032 120.400 -0.115 0.000 2.538 251 D HA -0.052 4.588 4.640 0.000 0.000 0.231 251 D C -0.278 175.993 176.300 -0.047 0.000 1.229 251 D CA -0.433 53.532 54.000 -0.058 0.000 0.828 251 D CB -0.508 40.271 40.800 -0.035 0.000 1.035 251 D HN -0.096 nan 8.370 nan 0.000 0.495 252 N N 1.093 119.750 118.700 -0.071 0.000 2.699 252 N HA -0.207 4.533 4.740 0.000 0.000 0.256 252 N C -1.191 174.308 175.510 -0.018 0.000 0.993 252 N CA 0.736 53.758 53.050 -0.046 0.000 0.759 252 N CB -0.756 37.721 38.487 -0.018 0.000 0.906 252 N HN 0.397 nan 8.380 nan 0.000 0.541 253 D N -0.049 120.342 120.400 -0.015 0.000 2.432 253 D HA 0.275 4.915 4.640 0.000 0.000 0.265 253 D C 1.057 177.410 176.300 0.089 0.000 1.160 253 D CA -0.343 53.680 54.000 0.038 0.000 0.911 253 D CB 0.715 41.545 40.800 0.050 0.000 1.052 253 D HN 0.107 nan 8.370 nan 0.000 0.508 254 T N 1.226 115.837 114.554 0.095 0.000 2.684 254 T HA -0.140 4.210 4.350 0.000 0.000 0.267 254 T C 1.880 176.686 174.700 0.176 0.000 1.036 254 T CA 1.716 63.914 62.100 0.163 0.000 1.148 254 T CB 0.037 68.981 68.868 0.126 0.000 0.863 254 T HN 0.507 nan 8.240 nan 0.000 0.436 255 A N 1.660 124.547 122.820 0.111 0.000 1.940 255 A HA -0.164 4.156 4.320 0.000 0.000 0.219 255 A C 2.182 179.923 177.584 0.262 0.000 1.176 255 A CA 2.053 54.154 52.037 0.107 0.000 0.631 255 A CB -0.805 18.171 19.000 -0.040 0.000 0.814 255 A HN 0.492 nan 8.150 nan 0.000 0.446 256 N N -1.873 116.965 118.700 0.231 0.000 2.216 256 N HA -0.151 4.589 4.740 0.000 0.000 0.183 256 N C 1.542 177.180 175.510 0.213 0.000 1.017 256 N CA 1.440 54.642 53.050 0.253 0.000 0.861 256 N CB -0.385 38.231 38.487 0.215 0.000 0.986 256 N HN 0.501 nan 8.380 nan 0.000 0.428 257 Y N 0.888 121.215 120.300 0.045 0.000 2.200 257 Y HA 0.028 4.578 4.550 0.000 0.000 0.290 257 Y C 1.692 177.549 175.900 -0.071 0.000 1.137 257 Y CA 1.338 59.429 58.100 -0.014 0.000 1.163 257 Y CB -0.328 38.137 38.460 0.009 0.000 0.988 257 Y HN 0.082 nan 8.280 nan 0.000 0.518 258 L N -0.504 120.692 121.223 -0.045 0.000 2.376 258 L HA -0.050 4.290 4.340 0.000 0.000 0.219 258 L C 2.379 179.118 176.870 -0.219 0.000 1.133 258 L CA 0.801 55.547 54.840 -0.157 0.000 0.816 258 L CB -0.707 41.354 42.059 0.005 0.000 0.933 258 L HN 0.275 nan 8.230 nan 0.000 0.449 259 A N -0.218 122.453 122.820 -0.249 0.000 2.208 259 A HA 0.031 4.351 4.320 0.000 0.000 0.209 259 A C 2.119 179.150 177.584 -0.922 0.000 1.161 259 A CA 0.349 52.059 52.037 -0.546 0.000 0.782 259 A CB -0.339 18.322 19.000 -0.566 0.000 0.816 259 A HN 0.351 nan 8.150 nan 0.000 0.477 260 L N 0.479 121.266 121.223 -0.726 0.000 2.265 260 L HA -0.184 4.156 4.340 0.000 0.000 0.215 260 L C 2.840 179.297 176.870 -0.687 0.000 1.117 260 L CA 1.366 55.719 54.840 -0.812 0.000 0.782 260 L CB -0.368 41.064 42.059 -1.045 0.000 0.914 260 L HN 0.614 nan 8.230 nan 0.000 0.441 261 S N -0.392 115.007 115.700 -0.501 0.000 2.442 261 S HA -0.145 4.325 4.470 0.000 0.000 0.236 261 S C 1.825 176.294 174.600 -0.220 0.000 1.007 261 S CA 0.659 58.696 58.200 -0.271 0.000 0.965 261 S CB -0.374 62.697 63.200 -0.215 0.000 0.773 261 S HN 0.238 nan 8.310 nan 0.000 0.504 262 L N 1.949 122.967 121.223 -0.342 0.000 2.083 262 L HA 0.048 4.388 4.340 0.000 0.000 0.209 262 L C 2.797 179.648 176.870 -0.031 0.000 1.083 262 L CA 1.933 56.641 54.840 -0.220 0.000 0.752 262 L CB -0.948 40.908 42.059 -0.339 0.000 0.899 262 L HN 0.451 nan 8.230 nan 0.000 0.433 263 E N -0.489 119.713 120.200 0.003 0.000 2.072 263 E HA -0.274 4.077 4.350 0.000 0.000 0.191 263 E C 2.311 179.069 176.600 0.262 0.000 0.985 263 E CA 1.209 57.746 56.400 0.229 0.000 0.801 263 E CB -0.128 29.771 29.700 0.330 0.000 0.750 263 E HN 0.433 nan 8.360 nan 0.000 0.452 264 M N 0.953 120.710 119.600 0.262 0.000 2.108 264 M HA -0.209 4.271 4.480 0.000 0.000 0.261 264 M C 2.032 178.448 176.300 0.193 0.000 1.066 264 M CA 1.943 57.446 55.300 0.338 0.000 1.107 264 M CB -0.203 32.528 32.600 0.218 0.000 1.356 264 M HN 0.139 nan 8.290 nan 0.000 0.406 265 D N -0.088 120.336 120.400 0.040 0.000 2.117 265 D HA -0.241 4.399 4.640 0.000 0.000 0.197 265 D C 1.381 177.733 176.300 0.087 0.000 0.987 265 D CA 1.923 55.883 54.000 -0.067 0.000 0.829 265 D CB -0.142 40.617 40.800 -0.068 0.000 0.961 265 D HN 0.515 nan 8.370 nan 0.000 0.460 266 D N -0.997 119.505 120.400 0.169 0.000 2.144 266 D HA -0.176 4.464 4.640 0.000 0.000 0.200 266 D C 1.930 178.427 176.300 0.329 0.000 0.978 266 D CA 0.519 54.655 54.000 0.227 0.000 0.833 266 D CB -0.266 40.658 40.800 0.208 0.000 0.961 266 D HN 0.097 nan 8.370 nan 0.000 0.470 267 F N 1.197 121.241 119.950 0.157 0.000 2.069 267 F HA -0.109 4.419 4.527 0.000 0.000 0.298 267 F C 1.939 177.854 175.800 0.192 0.000 1.113 267 F CA 1.119 59.221 58.000 0.169 0.000 1.214 267 F CB -0.894 38.177 39.000 0.119 0.000 0.978 267 F HN 0.038 nan 8.300 nan 0.000 0.474 268 I N 0.122 120.799 120.570 0.179 0.000 2.163 268 I HA -0.344 3.826 4.170 0.000 0.000 0.243 268 I C 2.663 178.913 176.117 0.221 0.000 1.085 268 I CA 1.487 62.840 61.300 0.089 0.000 1.347 268 I CB -0.474 37.559 38.000 0.056 0.000 1.044 268 I HN 0.056 nan 8.210 nan 0.000 0.408 269 R N 0.146 120.819 120.500 0.288 0.000 2.096 269 R HA -0.123 4.217 4.340 0.000 0.000 0.235 269 R C 2.505 178.943 176.300 0.229 0.000 1.127 269 R CA 1.643 57.911 56.100 0.281 0.000 0.968 269 R CB -0.309 30.154 30.300 0.273 0.000 0.861 269 R HN 0.296 nan 8.270 nan 0.000 0.440 270 S N 0.161 116.025 115.700 0.273 0.000 2.355 270 S HA -0.090 4.380 4.470 0.000 0.000 0.222 270 S C 2.056 176.798 174.600 0.237 0.000 1.031 270 S CA 1.184 59.550 58.200 0.277 0.000 0.993 270 S CB -0.069 63.381 63.200 0.417 0.000 0.859 270 S HN 0.078 nan 8.310 nan 0.000 0.453 271 V N 1.495 121.562 119.914 0.256 0.000 2.427 271 V HA -0.096 4.024 4.120 0.000 0.000 0.248 271 V C 2.278 178.457 176.094 0.141 0.000 1.051 271 V CA 1.133 63.540 62.300 0.179 0.000 1.048 271 V CB -0.689 31.196 31.823 0.105 0.000 0.666 271 V HN 0.316 nan 8.190 nan 0.000 0.456 272 V N 0.524 120.526 119.914 0.146 0.000 2.332 272 V HA -0.282 3.839 4.120 0.000 0.000 0.248 272 V C 2.728 178.900 176.094 0.130 0.000 1.055 272 V CA 2.079 64.461 62.300 0.137 0.000 1.038 272 V CB -1.119 30.789 31.823 0.142 0.000 0.651 272 V HN 0.566 nan 8.190 nan 0.000 0.450 273 A N -0.084 122.816 122.820 0.135 0.000 1.902 273 A HA -0.182 4.138 4.320 0.000 0.000 0.217 273 A C 2.167 179.842 177.584 0.150 0.000 1.181 273 A CA 1.976 54.088 52.037 0.125 0.000 0.623 273 A CB -0.539 18.528 19.000 0.111 0.000 0.818 273 A HN 0.526 nan 8.150 nan 0.000 0.443 274 I N -0.274 120.388 120.570 0.154 0.000 2.226 274 I HA -0.268 3.902 4.170 0.000 0.000 0.245 274 I C 2.967 179.193 176.117 0.183 0.000 1.100 274 I CA 1.013 62.431 61.300 0.196 0.000 1.374 274 I CB -0.381 37.707 38.000 0.148 0.000 1.057 274 I HN 0.351 nan 8.210 nan 0.000 0.413 275 A N 0.562 123.472 122.820 0.149 0.000 1.908 275 A HA -0.241 4.079 4.320 0.000 0.000 0.218 275 A C 1.931 179.606 177.584 0.152 0.000 1.181 275 A CA 2.145 54.277 52.037 0.158 0.000 0.627 275 A CB -0.555 18.515 19.000 0.117 0.000 0.818 275 A HN 0.353 nan 8.150 nan 0.000 0.445 276 D N -1.903 118.569 120.400 0.121 0.000 2.224 276 D HA -0.092 4.548 4.640 0.000 0.000 0.205 276 D C 1.618 177.964 176.300 0.076 0.000 0.965 276 D CA 1.229 55.279 54.000 0.084 0.000 0.852 276 D CB -0.409 40.441 40.800 0.083 0.000 0.947 276 D HN 0.609 nan 8.370 nan 0.000 0.494 277 Y N 2.010 122.308 120.300 -0.004 0.000 2.097 277 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 277 Y C 2.031 177.884 175.900 -0.078 0.000 1.152 277 Y CA 1.111 59.193 58.100 -0.031 0.000 1.136 277 Y CB -0.704 37.746 38.460 -0.015 0.000 0.975 277 Y HN -0.180 nan 8.280 nan 0.000 0.498 278 V N 1.548 121.176 119.914 -0.477 0.000 2.427 278 V HA -0.258 3.863 4.120 0.000 0.000 0.248 278 V C 2.523 178.207 176.094 -0.684 0.000 1.051 278 V CA 2.131 64.028 62.300 -0.671 0.000 1.048 278 V CB -0.829 30.765 31.823 -0.382 0.000 0.666 278 V HN 0.391 nan 8.190 nan 0.000 0.456 279 K N 0.645 120.696 120.400 -0.580 0.000 2.044 279 K HA -0.245 4.075 4.320 0.000 0.000 0.210 279 K C 2.177 178.544 176.600 -0.389 0.000 1.049 279 K CA 1.890 57.800 56.287 -0.629 0.000 0.927 279 K CB -0.348 32.045 32.500 -0.180 0.000 0.713 279 K HN 0.433 nan 8.250 nan 0.000 0.443 280 A N 1.396 124.078 122.820 -0.230 0.000 1.898 280 A HA -0.175 4.145 4.320 0.000 0.000 0.216 280 A C 2.053 179.537 177.584 -0.167 0.000 1.181 280 A CA 1.677 53.631 52.037 -0.138 0.000 0.620 280 A CB -0.490 18.489 19.000 -0.036 0.000 0.819 280 A HN 0.397 nan 8.150 nan 0.000 0.442 281 K N -0.336 119.923 120.400 -0.235 0.000 2.063 281 K HA -0.175 4.146 4.320 0.000 0.000 0.208 281 K C 1.369 177.824 176.600 -0.241 0.000 1.048 281 K CA 1.503 57.654 56.287 -0.228 0.000 0.928 281 K CB -0.042 32.234 32.500 -0.373 0.000 0.713 281 K HN 0.213 nan 8.250 nan 0.000 0.442 282 K N 0.507 120.704 120.400 -0.338 0.000 2.418 282 K HA 0.015 4.335 4.320 0.000 0.000 0.195 282 K C 0.203 176.667 176.600 -0.226 0.000 1.035 282 K CA 0.323 56.425 56.287 -0.308 0.000 1.003 282 K CB 0.068 32.298 32.500 -0.451 0.000 0.793 282 K HN 0.218 nan 8.250 nan 0.000 0.494 283 R N 0.851 121.229 120.500 -0.203 0.000 3.516 283 R HA -0.131 4.209 4.340 0.000 0.000 0.271 283 R C -0.053 176.167 176.300 -0.133 0.000 1.098 283 R CA 0.599 56.616 56.100 -0.139 0.000 0.732 283 R CB -2.443 27.798 30.300 -0.099 0.000 1.152 283 R HN 0.077 nan 8.270 nan 0.000 0.455 284 S N -0.035 115.555 115.700 -0.184 0.000 2.584 284 S HA 0.251 4.722 4.470 0.000 0.000 0.273 284 S C 1.192 175.756 174.600 -0.059 0.000 1.311 284 S CA -0.729 57.399 58.200 -0.119 0.000 1.034 284 S CB 0.990 64.108 63.200 -0.137 0.000 0.939 284 S HN 0.178 nan 8.310 nan 0.000 0.513 285 K N 2.069 122.455 120.400 -0.024 0.000 2.426 285 K HA 0.126 4.446 4.320 0.000 0.000 0.193 285 K C 0.401 177.004 176.600 0.006 0.000 1.028 285 K CA 0.246 56.527 56.287 -0.011 0.000 1.047 285 K CB -0.069 32.423 32.500 -0.013 0.000 0.821 285 K HN 0.505 nan 8.250 nan 0.000 0.513 286 K N 1.400 121.822 120.400 0.036 0.000 2.172 286 K HA 0.136 4.456 4.320 0.000 0.000 0.276 286 K C -0.804 175.815 176.600 0.032 0.000 1.013 286 K CA -0.045 56.250 56.287 0.013 0.000 0.913 286 K CB 0.990 33.487 32.500 -0.005 0.000 1.055 286 K HN -0.243 nan 8.250 nan 0.000 0.461 287 T N 4.907 119.400 114.554 -0.102 0.000 2.799 287 T HA 0.332 4.682 4.350 0.000 0.000 0.286 287 T C -0.004 174.408 174.700 -0.481 0.000 0.973 287 T CA -0.642 61.346 62.100 -0.188 0.000 1.035 287 T CB 0.513 69.267 68.868 -0.189 0.000 0.932 287 T HN 0.383 nan 8.240 nan 0.000 0.469 288 I N 3.651 123.978 120.570 -0.404 0.000 2.428 288 I HA 0.308 4.478 4.170 0.000 0.000 0.289 288 I C 0.571 176.448 176.117 -0.401 0.000 1.019 288 I CA -0.269 60.735 61.300 -0.494 0.000 1.351 288 I CB 0.872 38.611 38.000 -0.436 0.000 1.412 288 I HN 0.730 nan 8.210 nan 0.000 0.513 289 H N 4.651 123.660 119.070 -0.101 0.000 2.713 289 H HA 0.600 5.156 4.556 0.000 0.000 0.340 289 H C -0.906 174.542 175.328 0.200 0.000 1.271 289 H CA -0.949 55.144 56.048 0.076 0.000 1.306 289 H CB 1.660 31.507 29.762 0.141 0.000 1.839 289 H HN 0.244 nan 8.280 nan 0.000 0.627 290 L N 0.367 121.806 121.223 0.359 0.000 2.325 290 L HA 0.338 4.679 4.340 0.000 0.000 0.278 290 L C -0.097 176.877 176.870 0.174 0.000 1.023 290 L CA -0.061 54.905 54.840 0.210 0.000 0.811 290 L CB 1.874 43.998 42.059 0.110 0.000 1.249 290 L HN 0.436 nan 8.230 nan 0.000 0.431 291 S N 2.986 118.742 115.700 0.092 0.000 2.594 291 S HA 0.415 4.885 4.470 0.000 0.000 0.322 291 S C -0.477 174.160 174.600 0.061 0.000 1.085 291 S CA -0.447 57.761 58.200 0.013 0.000 1.116 291 S CB -0.093 63.069 63.200 -0.063 0.000 0.979 291 S HN 0.429 nan 8.310 nan 0.000 0.465 292 F N 5.018 124.957 119.950 -0.018 0.000 2.626 292 F HA 0.192 4.720 4.527 0.000 0.000 0.353 292 F C 0.980 176.828 175.800 0.081 0.000 1.230 292 F CA -0.538 57.463 58.000 0.002 0.000 1.298 292 F CB 0.263 39.209 39.000 -0.090 0.000 1.670 292 F HN 0.694 nan 8.300 nan 0.000 0.633 293 D N 0.398 120.933 120.400 0.224 0.000 2.328 293 D HA -0.003 4.637 4.640 0.000 0.000 0.221 293 D C -0.322 175.881 176.300 -0.161 0.000 1.072 293 D CA 0.201 54.229 54.000 0.048 0.000 0.850 293 D CB -0.013 40.761 40.800 -0.043 0.000 0.922 293 D HN 0.414 nan 8.370 nan 0.000 0.516 294 E N 0.617 120.750 120.200 -0.112 0.000 2.274 294 E HA 0.378 4.728 4.350 0.000 0.000 0.269 294 E C -1.048 175.565 176.600 0.022 0.000 0.891 294 E CA -0.912 55.372 56.400 -0.193 0.000 0.784 294 E CB 1.806 31.228 29.700 -0.463 0.000 1.225 294 E HN 0.297 nan 8.360 nan 0.000 0.412 295 W N 2.880 124.060 121.300 -0.200 0.000 3.372 295 W HA 0.705 5.365 4.660 0.000 0.000 0.315 295 W C -1.379 175.029 176.519 -0.186 0.000 1.223 295 W CA -0.598 56.567 57.345 -0.299 0.000 1.202 295 W CB 1.306 30.540 29.460 -0.378 0.000 1.367 295 W HN 0.485 nan 8.180 nan 0.000 0.531 296 N N 0.050 118.762 118.700 0.020 0.000 3.836 296 N HA 0.169 4.910 4.740 0.000 0.000 0.229 296 N C -1.997 173.714 175.510 0.335 0.000 1.375 296 N CA -0.515 52.571 53.050 0.060 0.000 0.838 296 N CB 1.927 40.407 38.487 -0.012 0.000 1.447 296 N HN 0.261 nan 8.380 nan 0.000 0.458 297 V N 1.634 121.718 119.914 0.282 0.000 2.572 297 V HA 0.334 4.455 4.120 0.000 0.000 0.291 297 V C -0.519 175.951 176.094 0.626 0.000 1.039 297 V CA 0.305 62.892 62.300 0.478 0.000 1.055 297 V CB 0.380 32.454 31.823 0.418 0.000 0.969 297 V HN 0.597 nan 8.190 nan 0.000 0.482 298 W N 8.812 130.342 121.300 0.382 0.000 3.089 298 W HA 0.561 5.221 4.660 0.000 0.000 0.333 298 W C -0.740 175.941 176.519 0.270 0.000 1.053 298 W CA -1.496 55.956 57.345 0.177 0.000 1.257 298 W CB 1.171 30.565 29.460 -0.110 0.000 1.281 298 W HN 0.676 nan 8.180 nan 0.000 0.427 299 Y N 1.950 122.376 120.300 0.209 0.000 2.540 299 Y HA 0.106 4.656 4.550 0.000 0.000 0.306 299 Y C 1.424 177.422 175.900 0.164 0.000 0.952 299 Y CA 0.679 58.799 58.100 0.034 0.000 0.928 299 Y CB -0.489 38.010 38.460 0.065 0.000 1.411 299 Y HN 0.170 nan 8.280 nan 0.000 0.578 300 H N 2.113 120.785 119.070 -0.663 0.000 2.394 300 H HA -0.081 4.475 4.556 0.000 0.000 0.297 300 H C 2.112 177.306 175.328 -0.225 0.000 1.113 300 H CA 2.120 57.827 56.048 -0.568 0.000 1.277 300 H CB -0.521 28.927 29.762 -0.524 0.000 1.370 300 H HN 0.563 nan 8.280 nan 0.000 0.506 301 S N -0.081 115.628 115.700 0.015 0.000 2.605 301 S HA 0.019 4.490 4.470 0.000 0.000 0.217 301 S C 1.538 176.166 174.600 0.047 0.000 0.958 301 S CA -0.126 58.083 58.200 0.015 0.000 0.919 301 S CB 0.110 63.301 63.200 -0.014 0.000 0.780 301 S HN 0.224 nan 8.310 nan 0.000 0.507 302 N N 2.902 121.631 118.700 0.049 0.000 2.043 302 N HA -0.098 4.642 4.740 0.000 0.000 0.193 302 N C 1.687 177.203 175.510 0.010 0.000 1.037 302 N CA 1.691 54.756 53.050 0.025 0.000 0.851 302 N CB -0.378 38.092 38.487 -0.028 0.000 1.027 302 N HN 0.451 nan 8.380 nan 0.000 0.422 303 E N 0.749 120.949 120.200 -0.000 0.000 2.072 303 E HA -0.035 4.315 4.350 0.000 0.000 0.191 303 E C 1.939 178.534 176.600 -0.008 0.000 0.985 303 E CA 0.876 57.272 56.400 -0.007 0.000 0.801 303 E CB -0.425 29.268 29.700 -0.012 0.000 0.750 303 E HN 0.351 nan 8.360 nan 0.000 0.452 304 A N 1.815 124.629 122.820 -0.010 0.000 1.902 304 A HA -0.200 4.120 4.320 0.000 0.000 0.217 304 A C 1.777 179.355 177.584 -0.010 0.000 1.181 304 A CA 1.833 53.862 52.037 -0.014 0.000 0.623 304 A CB -0.420 18.567 19.000 -0.022 0.000 0.818 304 A HN 0.062 nan 8.150 nan 0.000 0.443 305 D N -0.247 120.154 120.400 0.001 0.000 2.218 305 D HA -0.093 4.547 4.640 0.000 0.000 0.204 305 D C 1.763 178.068 176.300 0.008 0.000 0.976 305 D CA 1.090 55.096 54.000 0.009 0.000 0.853 305 D CB -0.239 40.587 40.800 0.044 0.000 0.939 305 D HN 0.509 nan 8.370 nan 0.000 0.481 306 K N 0.013 120.415 120.400 0.004 0.000 2.280 306 K HA -0.002 4.318 4.320 0.000 0.000 0.202 306 K C 1.811 178.404 176.600 -0.012 0.000 1.047 306 K CA 0.451 56.736 56.287 -0.004 0.000 0.942 306 K CB 0.088 32.584 32.500 -0.007 0.000 0.739 306 K HN 0.212 nan 8.250 nan 0.000 0.457 307 L N 0.918 122.133 121.223 -0.013 0.000 2.509 307 L HA 0.056 4.396 4.340 0.000 0.000 0.222 307 L C 0.447 177.305 176.870 -0.020 0.000 1.123 307 L CA -0.199 54.631 54.840 -0.016 0.000 0.856 307 L CB -0.069 41.981 42.059 -0.015 0.000 0.985 307 L HN 0.070 nan 8.230 nan 0.000 0.456 308 I N 1.399 121.955 120.570 -0.023 0.000 2.533 308 I HA 0.006 4.176 4.170 0.000 0.000 0.284 308 I C 0.856 176.945 176.117 -0.048 0.000 1.109 308 I CA 0.148 61.429 61.300 -0.031 0.000 1.412 308 I CB 0.146 38.129 38.000 -0.029 0.000 1.396 308 I HN 0.117 nan 8.210 nan 0.000 0.543 309 E N 8.015 128.188 120.200 -0.044 0.000 2.354 309 E HA 0.236 4.587 4.350 0.000 0.000 0.269 309 E C -1.996 174.535 176.600 -0.115 0.000 1.036 309 E CA -1.429 54.936 56.400 -0.058 0.000 0.876 309 E CB 0.428 30.117 29.700 -0.018 0.000 1.009 309 E HN 0.352 nan 8.360 nan 0.000 0.416 310 P HA -0.054 nan 4.420 nan 0.000 0.272 310 P C -0.518 176.604 177.300 -0.297 0.000 1.230 310 P CA -0.067 62.707 63.100 -0.543 0.000 0.788 310 P CB 0.267 31.348 31.700 -1.032 0.000 0.949 311 W N -2.102 119.230 121.300 0.053 0.000 3.038 311 W HA -0.197 4.463 4.660 0.000 0.000 0.317 311 W C 0.577 177.116 176.519 0.033 0.000 1.226 311 W CA 0.109 57.481 57.345 0.046 0.000 0.612 311 W CB -2.693 26.788 29.460 0.036 0.000 2.296 311 W HN 0.493 nan 8.180 nan 0.000 1.251 312 T N -2.418 112.242 114.554 0.178 0.000 2.862 312 T HA 0.705 5.055 4.350 0.000 0.000 0.276 312 T C 0.092 174.854 174.700 0.104 0.000 0.974 312 T CA -0.738 61.430 62.100 0.113 0.000 0.966 312 T CB 2.210 71.110 68.868 0.054 0.000 1.072 312 T HN -0.010 nan 8.240 nan 0.000 0.538 313 V N 1.652 121.596 119.914 0.050 0.000 2.407 313 V HA 0.580 4.700 4.120 0.000 0.000 0.278 313 V C 0.905 176.994 176.094 -0.008 0.000 1.037 313 V CA -0.065 62.238 62.300 0.005 0.000 0.900 313 V CB -0.008 31.784 31.823 -0.053 0.000 0.983 313 V HN 1.562 nan 8.190 nan 0.000 0.459 314 A N 5.836 128.659 122.820 0.004 0.000 2.466 314 A HA -0.096 4.225 4.320 0.000 0.000 0.295 314 A C -1.581 175.997 177.584 -0.010 0.000 1.465 314 A CA 0.105 52.153 52.037 0.019 0.000 0.744 314 A CB -1.667 17.365 19.000 0.053 0.000 1.098 314 A HN 0.644 nan 8.150 nan 0.000 0.402 315 P HA 0.303 nan 4.420 nan 0.000 0.274 315 P C -2.643 174.613 177.300 -0.073 0.000 1.237 315 P CA -1.524 61.555 63.100 -0.035 0.000 0.793 315 P CB 0.099 31.784 31.700 -0.025 0.000 0.977 316 P HA 0.206 nan 4.420 nan 0.000 0.226 316 P C -0.268 176.959 177.300 -0.123 0.000 1.783 316 P CA 0.170 63.213 63.100 -0.096 0.000 0.980 316 P CB -0.197 31.463 31.700 -0.066 0.000 1.967 317 L N 1.903 123.022 121.223 -0.173 0.000 2.357 317 L HA 0.237 4.577 4.340 0.000 0.000 0.273 317 L C 1.124 177.819 176.870 -0.293 0.000 1.080 317 L CA -0.862 53.854 54.840 -0.208 0.000 0.803 317 L CB 0.539 42.439 42.059 -0.265 0.000 1.174 317 L HN 0.006 nan 8.230 nan 0.000 0.443 318 L N 1.709 122.783 121.223 -0.249 0.000 4.089 318 L HA -0.217 4.123 4.340 0.000 0.000 0.408 318 L C 0.358 177.035 176.870 -0.321 0.000 1.184 318 L CA 0.793 55.432 54.840 -0.334 0.000 0.947 318 L CB -1.508 40.158 42.059 -0.654 0.000 2.066 318 L HN 0.648 nan 8.230 nan 0.000 0.851 319 E N 0.226 120.290 120.200 -0.227 0.000 2.261 319 E HA 0.129 4.480 4.350 0.000 0.000 0.308 319 E C 0.162 176.627 176.600 -0.225 0.000 1.400 319 E CA -0.476 55.790 56.400 -0.223 0.000 1.542 319 E CB -0.107 29.497 29.700 -0.160 0.000 1.369 319 E HN 0.335 nan 8.360 nan 0.000 0.493 320 D N 1.262 121.466 120.400 -0.328 0.000 2.525 320 D HA -0.021 4.619 4.640 0.000 0.000 0.235 320 D C -0.173 175.778 176.300 -0.582 0.000 1.137 320 D CA 0.509 54.211 54.000 -0.497 0.000 0.868 320 D CB 0.660 40.957 40.800 -0.838 0.000 1.180 320 D HN 0.185 nan 8.370 nan 0.000 0.465 321 I N 3.831 124.196 120.570 -0.343 0.000 2.330 321 I HA 0.147 4.317 4.170 0.000 0.000 0.286 321 I C -0.302 175.777 176.117 -0.064 0.000 1.025 321 I CA -0.648 60.580 61.300 -0.121 0.000 1.197 321 I CB -0.236 37.818 38.000 0.090 0.000 1.358 321 I HN 0.252 nan 8.210 nan 0.000 0.467 322 Y N 5.453 125.824 120.300 0.118 0.000 2.301 322 Y HA 0.225 4.776 4.550 0.000 0.000 0.328 322 Y C 0.991 177.043 175.900 0.253 0.000 1.242 322 Y CA -0.215 57.953 58.100 0.113 0.000 1.323 322 Y CB 0.693 39.183 38.460 0.050 0.000 1.266 322 Y HN 0.631 nan 8.280 nan 0.000 0.527 323 N N 0.021 119.015 118.700 0.490 0.000 2.815 323 N HA 0.179 4.919 4.740 0.000 0.000 0.315 323 N C 0.174 175.941 175.510 0.429 0.000 1.320 323 N CA -0.720 52.585 53.050 0.425 0.000 0.846 323 N CB -0.046 38.669 38.487 0.381 0.000 1.344 323 N HN 0.465 nan 8.380 nan 0.000 0.593 324 F N 0.560 120.682 119.950 0.286 0.000 2.113 324 F HA 0.011 4.538 4.527 0.000 0.000 0.297 324 F C 2.021 177.975 175.800 0.257 0.000 1.103 324 F CA 1.883 60.042 58.000 0.266 0.000 1.248 324 F CB -0.454 38.708 39.000 0.270 0.000 0.999 324 F HN 0.780 nan 8.300 nan 0.000 0.475 325 E N -0.529 119.668 120.200 -0.005 0.000 2.160 325 E HA -0.243 4.107 4.350 0.000 0.000 0.195 325 E C 1.554 178.214 176.600 0.099 0.000 0.991 325 E CA 1.573 57.948 56.400 -0.042 0.000 0.810 325 E CB -0.778 29.054 29.700 0.219 0.000 0.742 325 E HN 0.377 nan 8.360 nan 0.000 0.466 326 D N 1.564 122.124 120.400 0.266 0.000 2.117 326 D HA -0.135 4.505 4.640 0.000 0.000 0.197 326 D C 2.065 178.385 176.300 0.033 0.000 0.987 326 D CA 1.684 55.847 54.000 0.272 0.000 0.829 326 D CB -0.330 40.686 40.800 0.360 0.000 0.961 326 D HN 0.378 nan 8.370 nan 0.000 0.460 327 A N 0.800 123.616 122.820 -0.008 0.000 1.933 327 A HA -0.103 4.217 4.320 0.000 0.000 0.218 327 A C 2.405 179.881 177.584 -0.180 0.000 1.175 327 A CA 0.762 52.749 52.037 -0.085 0.000 0.628 327 A CB -0.696 18.335 19.000 0.051 0.000 0.814 327 A HN 0.189 nan 8.150 nan 0.000 0.444 328 L N -1.183 119.896 121.223 -0.240 0.000 2.046 328 L HA -0.165 4.175 4.340 0.000 0.000 0.208 328 L C 2.557 179.359 176.870 -0.114 0.000 1.077 328 L CA 1.102 55.844 54.840 -0.164 0.000 0.747 328 L CB -0.500 41.426 42.059 -0.222 0.000 0.896 328 L HN 0.452 nan 8.230 nan 0.000 0.432 329 L N -0.520 120.610 121.223 -0.155 0.000 2.027 329 L HA -0.122 4.218 4.340 0.000 0.000 0.206 329 L C 2.411 179.222 176.870 -0.099 0.000 1.074 329 L CA 1.527 56.248 54.840 -0.199 0.000 0.745 329 L CB -0.469 41.359 42.059 -0.385 0.000 0.898 329 L HN -0.104 nan 8.230 nan 0.000 0.433 330 V N 0.389 120.270 119.914 -0.056 0.000 2.282 330 V HA -0.311 3.809 4.120 0.000 0.000 0.249 330 V C 2.623 178.667 176.094 -0.083 0.000 1.057 330 V CA 1.980 64.299 62.300 0.031 0.000 1.032 330 V CB -1.682 30.135 31.823 -0.011 0.000 0.645 330 V HN 0.656 nan 8.190 nan 0.000 0.447 331 G N -1.435 107.221 108.800 -0.239 0.000 2.440 331 G HA2 -0.292 3.669 3.960 0.000 0.000 0.218 331 G HA3 -0.292 3.669 3.960 0.000 0.000 0.218 331 G C 1.730 176.656 174.900 0.044 0.000 1.154 331 G CA 1.337 46.244 45.100 -0.322 0.000 0.767 331 G HN 0.552 nan 8.290 nan 0.000 0.552 332 C N 0.453 119.764 119.300 0.019 0.000 2.425 332 C HA 0.038 4.498 4.460 0.000 0.000 0.277 332 C C 3.028 177.952 174.990 -0.109 0.000 1.280 332 C CA 1.091 60.102 59.018 -0.011 0.000 1.744 332 C CB -0.857 26.840 27.740 -0.071 0.000 1.989 332 C HN 0.471 nan 8.230 nan 0.000 0.491 333 M N 0.032 119.531 119.600 -0.169 0.000 2.132 333 M HA -0.111 4.370 4.480 0.000 0.000 0.263 333 M C 2.091 178.087 176.300 -0.506 0.000 1.065 333 M CA 1.683 56.776 55.300 -0.345 0.000 1.122 333 M CB -0.440 31.954 32.600 -0.344 0.000 1.365 333 M HN 0.345 nan 8.290 nan 0.000 0.411 334 L N -0.006 120.994 121.223 -0.372 0.000 2.056 334 L HA -0.186 4.155 4.340 0.000 0.000 0.207 334 L C 2.321 179.064 176.870 -0.211 0.000 1.078 334 L CA 1.155 55.805 54.840 -0.316 0.000 0.749 334 L CB -0.458 41.516 42.059 -0.140 0.000 0.901 334 L HN 0.274 nan 8.230 nan 0.000 0.433 335 I N -0.787 119.728 120.570 -0.091 0.000 2.286 335 I HA -0.272 3.899 4.170 0.000 0.000 0.248 335 I C 2.405 178.471 176.117 -0.084 0.000 1.115 335 I CA 1.360 62.641 61.300 -0.031 0.000 1.392 335 I CB -0.449 37.597 38.000 0.076 0.000 1.065 335 I HN 0.258 nan 8.210 nan 0.000 0.418 336 T N 1.284 115.742 114.554 -0.160 0.000 2.746 336 T HA -0.103 4.247 4.350 0.000 0.000 0.267 336 T C 1.935 176.490 174.700 -0.242 0.000 1.039 336 T CA 1.184 63.160 62.100 -0.205 0.000 1.142 336 T CB -0.263 68.453 68.868 -0.253 0.000 0.866 336 T HN 0.236 nan 8.240 nan 0.000 0.444 337 L N 0.257 121.287 121.223 -0.322 0.000 2.017 337 L HA -0.079 4.261 4.340 0.000 0.000 0.208 337 L C 2.703 179.488 176.870 -0.142 0.000 1.073 337 L CA 1.367 56.029 54.840 -0.296 0.000 0.745 337 L CB -0.582 41.199 42.059 -0.463 0.000 0.894 337 L HN 0.283 nan 8.230 nan 0.000 0.432 338 M N -0.532 118.995 119.600 -0.121 0.000 2.159 338 M HA -0.228 4.252 4.480 0.000 0.000 0.263 338 M C 2.184 178.514 176.300 0.050 0.000 1.063 338 M CA 1.719 56.999 55.300 -0.034 0.000 1.110 338 M CB -0.367 32.228 32.600 -0.008 0.000 1.374 338 M HN 0.089 nan 8.290 nan 0.000 0.411 339 K N -0.727 119.722 120.400 0.080 0.000 2.280 339 K HA -0.107 4.213 4.320 0.000 0.000 0.202 339 K C 0.734 177.529 176.600 0.325 0.000 1.047 339 K CA 0.818 57.217 56.287 0.187 0.000 0.942 339 K CB -0.104 32.515 32.500 0.197 0.000 0.739 339 K HN 0.546 nan 8.250 nan 0.000 0.457 340 H N -1.212 117.856 119.070 -0.004 0.000 2.472 340 H HA 0.240 4.796 4.556 0.000 0.000 0.287 340 H C 1.029 176.352 175.328 -0.009 0.000 1.112 340 H CA -0.249 55.806 56.048 0.011 0.000 1.021 340 H CB 0.796 30.570 29.762 0.020 0.000 1.635 340 H HN 0.160 nan 8.280 nan 0.000 0.559 341 A N 1.255 124.114 122.820 0.065 0.000 2.076 341 A HA -0.213 4.107 4.320 0.000 0.000 0.220 341 A C 2.064 179.635 177.584 -0.022 0.000 1.160 341 A CA 1.688 53.727 52.037 0.004 0.000 0.653 341 A CB -0.162 18.843 19.000 0.008 0.000 0.801 341 A HN 0.521 nan 8.150 nan 0.000 0.455 342 D N -1.045 119.347 120.400 -0.013 0.000 2.219 342 D HA -0.149 4.491 4.640 0.000 0.000 0.205 342 D C 1.589 177.852 176.300 -0.062 0.000 0.970 342 D CA 1.027 55.007 54.000 -0.034 0.000 0.851 342 D CB -0.231 40.560 40.800 -0.015 0.000 0.943 342 D HN 0.360 nan 8.370 nan 0.000 0.488 343 R N -0.402 120.096 120.500 -0.005 0.000 2.513 343 R HA 0.266 4.606 4.340 0.000 0.000 0.245 343 R C -0.139 176.221 176.300 0.100 0.000 0.908 343 R CA -0.072 56.076 56.100 0.080 0.000 1.023 343 R CB 1.072 31.469 30.300 0.161 0.000 1.338 343 R HN 0.072 nan 8.270 nan 0.000 0.575 344 V N 3.511 123.467 119.914 0.070 0.000 2.333 344 V HA 0.239 4.359 4.120 0.000 0.000 0.274 344 V C 0.772 176.865 176.094 -0.003 0.000 1.028 344 V CA -0.147 62.196 62.300 0.071 0.000 0.851 344 V CB 1.660 33.528 31.823 0.075 0.000 1.000 344 V HN -0.042 nan 8.190 nan 0.000 0.456 345 K N 4.183 124.594 120.400 0.018 0.000 2.367 345 K HA 0.458 4.778 4.320 0.000 0.000 0.195 345 K C 0.067 176.610 176.600 -0.096 0.000 1.060 345 K CA 0.543 56.815 56.287 -0.025 0.000 1.022 345 K CB 1.052 33.614 32.500 0.104 0.000 0.894 345 K HN 0.517 nan 8.250 nan 0.000 0.540 346 I N 0.310 120.810 120.570 -0.118 0.000 2.686 346 I HA 0.482 4.652 4.170 0.000 0.000 0.295 346 I C -1.170 174.932 176.117 -0.025 0.000 1.114 346 I CA -1.143 60.080 61.300 -0.128 0.000 1.038 346 I CB 2.395 40.243 38.000 -0.253 0.000 1.238 346 I HN -0.179 nan 8.210 nan 0.000 0.420 347 A N 3.844 126.682 122.820 0.030 0.000 2.574 347 A HA 0.793 5.113 4.320 0.000 0.000 0.297 347 A C -1.607 176.140 177.584 0.270 0.000 1.062 347 A CA -0.445 51.703 52.037 0.185 0.000 0.686 347 A CB 1.706 20.773 19.000 0.112 0.000 1.285 347 A HN 0.733 nan 8.150 nan 0.000 0.403 348 C N 2.045 121.542 119.300 0.327 0.000 2.407 348 C HA 0.521 4.982 4.460 0.000 0.000 0.328 348 C C -0.039 174.850 174.990 -0.169 0.000 1.137 348 C CA -0.518 58.578 59.018 0.130 0.000 1.390 348 C CB 0.065 27.818 27.740 0.021 0.000 1.989 348 C HN 0.910 nan 8.230 nan 0.000 0.432 349 L N 3.818 124.780 121.223 -0.434 0.000 2.584 349 L HA 0.395 4.735 4.340 0.000 0.000 0.272 349 L C 0.532 177.074 176.870 -0.547 0.000 1.195 349 L CA 0.686 54.879 54.840 -1.079 0.000 0.920 349 L CB 0.224 41.589 42.059 -1.156 0.000 1.173 349 L HN 0.808 nan 8.230 nan 0.000 0.489 350 A N 6.513 129.065 122.820 -0.448 0.000 2.253 350 A HA 0.643 4.963 4.320 0.000 0.000 0.316 350 A C -0.247 177.197 177.584 -0.234 0.000 1.327 350 A CA -0.487 51.486 52.037 -0.107 0.000 0.917 350 A CB 0.355 19.469 19.000 0.190 0.000 1.162 350 A HN 0.850 nan 8.150 nan 0.000 0.535 351 Q N 0.913 120.507 119.800 -0.344 0.000 2.892 351 Q HA 0.417 4.757 4.340 0.000 0.000 0.307 351 Q C 0.186 175.961 176.000 -0.376 0.000 1.039 351 Q CA -0.989 54.576 55.803 -0.397 0.000 0.792 351 Q CB 1.144 29.521 28.738 -0.602 0.000 1.504 351 Q HN 0.564 nan 8.270 nan 0.000 0.487 352 L N 0.011 121.035 121.223 -0.331 0.000 2.202 352 L HA 0.214 4.554 4.340 0.000 0.000 0.205 352 L C -0.225 176.492 176.870 -0.255 0.000 1.083 352 L CA 1.146 55.824 54.840 -0.270 0.000 0.790 352 L CB 1.087 43.062 42.059 -0.140 0.000 0.942 352 L HN 0.332 nan 8.230 nan 0.000 0.452 353 V N 0.548 120.290 119.914 -0.288 0.000 2.569 353 V HA 0.349 4.469 4.120 0.000 0.000 0.301 353 V C 0.347 176.252 176.094 -0.315 0.000 1.044 353 V CA -0.357 61.777 62.300 -0.277 0.000 0.874 353 V CB 1.284 32.952 31.823 -0.259 0.000 1.002 353 V HN 0.487 nan 8.190 nan 0.000 0.424 354 N N 1.624 120.140 118.700 -0.306 0.000 1.922 354 N HA -0.206 4.534 4.740 0.000 0.000 0.219 354 N C 0.311 175.625 175.510 -0.327 0.000 0.931 354 N CA 1.571 54.441 53.050 -0.300 0.000 3.603 354 N CB -0.533 37.800 38.487 -0.257 0.000 0.737 354 N HN 0.507 nan 8.380 nan 0.000 0.353 355 V N 3.361 123.045 119.914 -0.383 0.000 2.389 355 V HA 0.246 4.366 4.120 0.000 0.000 0.264 355 V C 0.812 176.642 176.094 -0.440 0.000 1.049 355 V CA 0.412 62.435 62.300 -0.462 0.000 0.932 355 V CB 0.054 31.538 31.823 -0.565 0.000 1.011 355 V HN 0.400 nan 8.190 nan 0.000 0.475 356 I N 2.879 123.203 120.570 -0.410 0.000 3.775 356 I HA -0.214 3.957 4.170 0.000 0.000 0.126 356 I C 0.178 176.232 176.117 -0.105 0.000 1.037 356 I CA 0.769 61.919 61.300 -0.251 0.000 2.738 356 I CB -1.323 36.442 38.000 -0.391 0.000 1.374 356 I HN 0.613 nan 8.210 nan 0.000 0.342 357 A N 4.795 127.581 122.820 -0.057 0.000 2.454 357 A HA 0.917 5.238 4.320 0.000 0.000 0.302 357 A C -1.687 175.818 177.584 -0.132 0.000 1.079 357 A CA -1.316 50.611 52.037 -0.183 0.000 0.731 357 A CB 1.543 20.379 19.000 -0.274 0.000 1.299 357 A HN 0.300 nan 8.150 nan 0.000 0.413 358 P HA 0.092 nan 4.420 nan 0.000 0.229 358 P C -0.046 177.171 177.300 -0.139 0.000 1.160 358 P CA 0.952 63.950 63.100 -0.171 0.000 0.777 358 P CB 0.159 31.704 31.700 -0.258 0.000 0.814 359 I N 0.555 120.989 120.570 -0.227 0.000 2.436 359 I HA 0.326 4.497 4.170 0.000 0.000 0.289 359 I C 0.136 175.979 176.117 -0.457 0.000 1.010 359 I CA -0.756 60.366 61.300 -0.297 0.000 1.098 359 I CB 1.717 39.628 38.000 -0.148 0.000 1.266 359 I HN -0.260 nan 8.210 nan 0.000 0.434 360 M N 4.788 123.931 119.600 -0.761 0.000 2.535 360 M HA 0.501 4.981 4.480 0.000 0.000 0.314 360 M C -0.181 175.806 176.300 -0.521 0.000 1.153 360 M CA -0.588 54.253 55.300 -0.764 0.000 0.924 360 M CB 2.032 33.889 32.600 -1.238 0.000 1.710 360 M HN 0.610 nan 8.290 nan 0.000 0.451 361 T N -1.041 113.385 114.554 -0.213 0.000 2.924 361 T HA 0.733 5.083 4.350 0.000 0.000 0.291 361 T C -0.547 174.199 174.700 0.077 0.000 1.045 361 T CA -0.846 61.243 62.100 -0.018 0.000 1.015 361 T CB 2.279 71.140 68.868 -0.012 0.000 1.103 361 T HN 0.612 nan 8.240 nan 0.000 0.496 362 E N 0.803 121.081 120.200 0.131 0.000 2.195 362 E HA 0.325 4.675 4.350 0.000 0.000 0.271 362 E C -0.670 175.954 176.600 0.040 0.000 0.923 362 E CA -1.070 55.383 56.400 0.088 0.000 0.790 362 E CB 2.228 31.984 29.700 0.095 0.000 1.155 362 E HN 0.618 nan 8.360 nan 0.000 0.402 363 K N 1.930 122.329 120.400 -0.003 0.000 2.451 363 K HA -0.034 4.286 4.320 0.000 0.000 0.280 363 K C -0.312 176.213 176.600 -0.125 0.000 1.020 363 K CA 0.531 56.788 56.287 -0.050 0.000 1.008 363 K CB -0.032 32.441 32.500 -0.044 0.000 0.917 363 K HN 0.627 nan 8.250 nan 0.000 0.478 364 N N 1.041 119.572 118.700 -0.282 0.000 2.708 364 N HA -0.229 4.511 4.740 0.000 0.000 0.251 364 N C -0.302 175.010 175.510 -0.330 0.000 1.123 364 N CA 0.842 53.644 53.050 -0.413 0.000 0.739 364 N CB -0.527 37.832 38.487 -0.213 0.000 1.113 364 N HN 0.783 nan 8.380 nan 0.000 0.561 365 G N -0.882 107.786 108.800 -0.220 0.000 3.021 365 G HA2 0.685 4.645 3.960 0.000 0.000 0.290 365 G HA3 0.685 4.645 3.960 0.000 0.000 0.290 365 G C -3.009 171.980 174.900 0.148 0.000 1.291 365 G CA -0.723 44.365 45.100 -0.020 0.000 0.834 365 G HN -0.048 nan 8.290 nan 0.000 0.564 366 P HA 0.507 nan 4.420 nan 0.000 0.276 366 P C -0.792 176.644 177.300 0.227 0.000 1.261 366 P CA -0.086 63.123 63.100 0.181 0.000 0.800 366 P CB 1.568 33.351 31.700 0.139 0.000 1.066 367 A N 1.628 124.556 122.820 0.180 0.000 2.342 367 A HA 0.799 5.119 4.320 0.000 0.000 0.323 367 A C -0.902 176.782 177.584 0.168 0.000 1.125 367 A CA -0.550 51.553 52.037 0.111 0.000 0.785 367 A CB 0.971 19.977 19.000 0.010 0.000 1.221 367 A HN 0.680 nan 8.150 nan 0.000 0.463 368 W N 0.782 122.044 121.300 -0.065 0.000 3.029 368 W HA 0.637 5.298 4.660 0.000 0.000 0.339 368 W C -1.476 174.952 176.519 -0.151 0.000 1.198 368 W CA -1.174 56.114 57.345 -0.095 0.000 1.148 368 W CB 0.889 30.317 29.460 -0.053 0.000 1.451 368 W HN 0.576 nan 8.180 nan 0.000 0.564 369 K N 2.454 122.868 120.400 0.025 0.000 2.263 369 K HA 0.195 4.515 4.320 0.000 0.000 0.272 369 K C 0.413 177.032 176.600 0.032 0.000 1.033 369 K CA -0.500 55.612 56.287 -0.293 0.000 0.884 369 K CB 1.850 33.916 32.500 -0.723 0.000 1.107 369 K HN 0.241 nan 8.250 nan 0.000 0.460 370 Q N 0.715 120.472 119.800 -0.072 0.000 2.492 370 Q HA -0.024 4.316 4.340 0.000 0.000 0.238 370 Q C 1.547 177.672 176.000 0.207 0.000 1.045 370 Q CA 0.374 56.272 55.803 0.160 0.000 0.934 370 Q CB 0.645 29.449 28.738 0.111 0.000 1.276 370 Q HN 0.795 nan 8.270 nan 0.000 0.521 371 T N -1.778 112.977 114.554 0.336 0.000 2.685 371 T HA -0.225 4.125 4.350 0.000 0.000 0.268 371 T C 1.779 176.626 174.700 0.246 0.000 1.034 371 T CA 2.082 64.409 62.100 0.379 0.000 1.149 371 T CB -0.605 68.498 68.868 0.392 0.000 0.860 371 T HN 0.712 nan 8.240 nan 0.000 0.449 372 I N -1.900 118.707 120.570 0.062 0.000 2.830 372 I HA 0.078 4.248 4.170 0.000 0.000 0.263 372 I C 2.421 178.476 176.117 -0.104 0.000 1.230 372 I CA 0.705 61.941 61.300 -0.106 0.000 1.480 372 I CB -0.849 36.921 38.000 -0.384 0.000 1.095 372 I HN 0.092 nan 8.210 nan 0.000 0.455 373 Y N 1.654 121.797 120.300 -0.262 0.000 2.165 373 Y HA -0.312 4.238 4.550 0.000 0.000 0.286 373 Y C 2.129 177.832 175.900 -0.330 0.000 1.155 373 Y CA 1.848 59.734 58.100 -0.357 0.000 1.164 373 Y CB -0.465 37.667 38.460 -0.546 0.000 0.978 373 Y HN 0.139 nan 8.280 nan 0.000 0.513 374 Y N 0.223 120.602 120.300 0.131 0.000 2.133 374 Y HA -0.135 4.416 4.550 0.000 0.000 0.287 374 Y C -0.142 175.558 175.900 -0.334 0.000 1.134 374 Y CA 1.458 59.520 58.100 -0.064 0.000 1.133 374 Y CB -2.297 36.197 38.460 0.057 0.000 0.987 374 Y HN 0.150 nan 8.280 nan 0.000 0.502 375 P HA -0.216 nan 4.420 nan 0.000 0.218 375 P C 1.625 178.805 177.300 -0.200 0.000 1.149 375 P CA 1.524 64.300 63.100 -0.538 0.000 0.817 375 P CB -0.290 30.697 31.700 -1.187 0.000 0.785 376 F N 0.240 120.028 119.950 -0.269 0.000 2.113 376 F HA -0.103 4.424 4.527 0.000 0.000 0.297 376 F C 2.656 178.320 175.800 -0.227 0.000 1.103 376 F CA 1.464 59.346 58.000 -0.197 0.000 1.248 376 F CB -0.681 38.164 39.000 -0.257 0.000 0.999 376 F HN -0.271 nan 8.300 nan 0.000 0.475 377 M N -0.561 118.919 119.600 -0.200 0.000 2.108 377 M HA -0.284 4.196 4.480 0.000 0.000 0.261 377 M C 2.171 178.401 176.300 -0.116 0.000 1.066 377 M CA 2.247 57.400 55.300 -0.244 0.000 1.107 377 M CB -0.592 31.881 32.600 -0.212 0.000 1.356 377 M HN 0.301 nan 8.290 nan 0.000 0.406 378 H N -0.635 118.539 119.070 0.173 0.000 2.357 378 H HA -0.047 4.509 4.556 0.000 0.000 0.301 378 H C 2.150 177.682 175.328 0.340 0.000 1.082 378 H CA 1.078 57.390 56.048 0.439 0.000 1.342 378 H CB -0.095 30.183 29.762 0.860 0.000 1.389 378 H HN 0.564 nan 8.280 nan 0.000 0.511 379 A N 0.151 123.079 122.820 0.180 0.000 1.902 379 A HA -0.208 4.113 4.320 0.000 0.000 0.217 379 A C 2.453 179.570 177.584 -0.779 0.000 1.181 379 A CA 1.790 53.653 52.037 -0.290 0.000 0.623 379 A CB -0.769 18.035 19.000 -0.328 0.000 0.818 379 A HN 0.376 nan 8.150 nan 0.000 0.443 380 S N -0.900 114.208 115.700 -0.986 0.000 2.368 380 S HA -0.093 4.377 4.470 0.000 0.000 0.224 380 S C 1.880 176.067 174.600 -0.688 0.000 1.029 380 S CA 1.579 59.013 58.200 -1.276 0.000 0.988 380 S CB -0.354 62.334 63.200 -0.854 0.000 0.838 380 S HN 0.266 nan 8.310 nan 0.000 0.462 381 V N 0.200 119.825 119.914 -0.481 0.000 2.407 381 V HA -0.000 4.120 4.120 0.000 0.000 0.245 381 V C 1.681 177.525 176.094 -0.416 0.000 1.041 381 V CA 1.395 63.407 62.300 -0.478 0.000 1.040 381 V CB -0.687 30.740 31.823 -0.661 0.000 0.671 381 V HN 0.584 nan 8.190 nan 0.000 0.455 382 Y N 0.272 120.616 120.300 0.074 0.000 2.462 382 Y HA 0.422 4.972 4.550 0.000 0.000 0.261 382 Y C 2.006 178.062 175.900 0.261 0.000 1.146 382 Y CA 0.181 58.370 58.100 0.149 0.000 1.283 382 Y CB -0.226 38.318 38.460 0.140 0.000 1.090 382 Y HN 0.213 nan 8.280 nan 0.000 0.526 383 G N 0.787 109.760 108.800 0.289 0.000 3.814 383 G HA2 0.146 4.106 3.960 0.000 0.000 0.293 383 G HA3 0.146 4.106 3.960 0.000 0.000 0.293 383 G C 0.213 175.253 174.900 0.234 0.000 1.243 383 G CA -0.422 44.866 45.100 0.314 0.000 1.053 383 G HN -0.121 nan 8.290 nan 0.000 0.562 384 R N 0.454 121.050 120.500 0.160 0.000 2.368 384 R HA 0.741 5.081 4.340 0.000 0.000 0.302 384 R C 0.508 176.874 176.300 0.109 0.000 1.002 384 R CA 0.394 56.577 56.100 0.138 0.000 0.929 384 R CB 1.398 31.742 30.300 0.073 0.000 1.073 384 R HN 0.391 nan 8.270 nan 0.000 0.464 385 G N 0.575 109.427 108.800 0.087 0.000 2.247 385 G HA2 -0.120 3.840 3.960 0.000 0.000 0.229 385 G HA3 -0.120 3.840 3.960 0.000 0.000 0.229 385 G C -1.617 173.320 174.900 0.061 0.000 1.345 385 G CA -0.764 44.359 45.100 0.038 0.000 1.100 385 G HN 0.354 nan 8.290 nan 0.000 0.473 386 V N 1.720 121.677 119.914 0.072 0.000 2.370 386 V HA 0.675 4.796 4.120 0.000 0.000 0.283 386 V C 0.945 177.137 176.094 0.163 0.000 1.023 386 V CA 0.083 62.450 62.300 0.113 0.000 0.857 386 V CB 0.926 32.829 31.823 0.133 0.000 0.985 386 V HN 1.743 nan 8.190 nan 0.000 0.443 387 A N 6.727 129.632 122.820 0.140 0.000 2.454 387 A HA 0.594 4.914 4.320 0.000 0.000 0.260 387 A C -0.250 177.436 177.584 0.171 0.000 1.106 387 A CA -0.128 52.000 52.037 0.152 0.000 0.780 387 A CB -0.072 19.000 19.000 0.120 0.000 1.044 387 A HN 0.812 nan 8.150 nan 0.000 0.498 388 L N 2.971 124.305 121.223 0.185 0.000 2.334 388 L HA 0.247 4.587 4.340 0.000 0.000 0.277 388 L C 0.988 177.976 176.870 0.197 0.000 1.075 388 L CA -0.638 54.326 54.840 0.207 0.000 0.804 388 L CB 0.907 43.089 42.059 0.205 0.000 1.174 388 L HN 0.793 nan 8.230 nan 0.000 0.438 389 H N 5.134 124.287 119.070 0.138 0.000 3.026 389 H HA 0.111 4.668 4.556 0.000 0.000 0.289 389 H C -2.225 173.145 175.328 0.069 0.000 1.022 389 H CA -1.317 54.795 56.048 0.107 0.000 1.477 389 H CB 0.984 30.829 29.762 0.138 0.000 1.510 389 H HN 0.291 nan 8.280 nan 0.000 0.535 390 P HA 0.040 nan 4.420 nan 0.000 0.282 390 P C -0.842 176.234 177.300 -0.374 0.000 1.262 390 P CA -0.372 62.584 63.100 -0.240 0.000 0.773 390 P CB 1.388 32.999 31.700 -0.147 0.000 0.879 391 V N 5.957 125.749 119.914 -0.202 0.000 2.293 391 V HA 0.345 4.465 4.120 0.000 0.000 0.275 391 V C 0.513 176.550 176.094 -0.095 0.000 1.021 391 V CA -0.493 61.716 62.300 -0.152 0.000 0.815 391 V CB 0.503 32.253 31.823 -0.121 0.000 1.025 391 V HN 0.525 nan 8.190 nan 0.000 0.448 392 I N 1.954 122.476 120.570 -0.081 0.000 2.689 392 I HA 0.854 5.024 4.170 0.000 0.000 0.299 392 I C -0.390 175.710 176.117 -0.028 0.000 1.059 392 I CA -0.333 60.938 61.300 -0.048 0.000 1.055 392 I CB 2.597 40.572 38.000 -0.041 0.000 1.243 392 I HN 0.337 nan 8.210 nan 0.000 0.425 393 S N 4.046 119.737 115.700 -0.014 0.000 2.669 393 S HA 0.699 5.170 4.470 0.000 0.000 0.315 393 S C -0.846 173.765 174.600 0.019 0.000 1.106 393 S CA -0.311 57.889 58.200 0.001 0.000 1.107 393 S CB 0.417 63.616 63.200 -0.001 0.000 0.990 393 S HN 0.908 nan 8.310 nan 0.000 0.471 394 S N 4.923 120.644 115.700 0.035 0.000 2.542 394 S HA 0.814 5.285 4.470 0.000 0.000 0.293 394 S C -2.680 171.983 174.600 0.106 0.000 1.089 394 S CA -1.438 56.806 58.200 0.074 0.000 0.961 394 S CB 1.047 64.295 63.200 0.081 0.000 1.062 394 S HN 0.684 nan 8.310 nan 0.000 0.483 395 P HA 0.381 nan 4.420 nan 0.000 0.273 395 P C -1.315 176.165 177.300 0.301 0.000 1.250 395 P CA -0.336 62.912 63.100 0.247 0.000 0.793 395 P CB 0.309 32.179 31.700 0.285 0.000 1.011 396 K N -0.287 120.231 120.400 0.198 0.000 2.509 396 K HA 0.664 4.984 4.320 0.000 0.000 0.266 396 K C -1.149 175.401 176.600 -0.083 0.000 0.987 396 K CA -0.971 55.266 56.287 -0.083 0.000 0.868 396 K CB 1.749 34.197 32.500 -0.086 0.000 1.421 396 K HN 0.578 nan 8.250 nan 0.000 0.444 397 Y N -1.699 118.386 120.300 -0.359 0.000 2.609 397 Y HA 0.604 5.154 4.550 0.000 0.000 0.342 397 Y C -1.638 174.197 175.900 -0.109 0.000 1.058 397 Y CA -1.209 56.764 58.100 -0.212 0.000 1.055 397 Y CB 1.697 39.976 38.460 -0.302 0.000 1.292 397 Y HN 0.452 nan 8.280 nan 0.000 0.476 398 D N 1.214 121.698 120.400 0.140 0.000 2.185 398 D HA 0.513 5.153 4.640 0.000 0.000 0.247 398 D C -0.599 175.838 176.300 0.228 0.000 1.027 398 D CA -0.286 53.764 54.000 0.083 0.000 0.861 398 D CB 2.054 42.895 40.800 0.069 0.000 1.202 398 D HN 0.766 nan 8.370 nan 0.000 0.453 399 S N 0.266 116.072 115.700 0.177 0.000 2.841 399 S HA 0.335 4.805 4.470 0.000 0.000 0.318 399 S C 1.050 175.721 174.600 0.119 0.000 1.127 399 S CA -0.736 57.593 58.200 0.214 0.000 0.883 399 S CB 2.177 65.563 63.200 0.311 0.000 1.271 399 S HN 0.382 nan 8.310 nan 0.000 0.567 400 K N 0.091 120.552 120.400 0.101 0.000 2.044 400 K HA -0.178 4.142 4.320 0.000 0.000 0.210 400 K C 0.291 176.865 176.600 -0.043 0.000 1.049 400 K CA 2.229 58.535 56.287 0.033 0.000 0.927 400 K CB -0.361 32.161 32.500 0.036 0.000 0.713 400 K HN 0.644 nan 8.250 nan 0.000 0.443 401 D N -1.603 118.740 120.400 -0.095 0.000 2.441 401 D HA 0.136 4.776 4.640 0.000 0.000 0.210 401 D C -0.568 175.271 176.300 -0.768 0.000 1.102 401 D CA 0.211 53.951 54.000 -0.434 0.000 0.840 401 D CB 0.478 40.929 40.800 -0.581 0.000 0.990 401 D HN 0.009 nan 8.370 nan 0.000 0.505 402 F N 0.457 120.382 119.950 -0.041 0.000 2.588 402 F HA 0.336 4.863 4.527 0.000 0.000 0.310 402 F C 0.363 176.105 175.800 -0.097 0.000 1.082 402 F CA -1.036 56.918 58.000 -0.078 0.000 0.929 402 F CB 1.916 40.845 39.000 -0.118 0.000 1.254 402 F HN -0.384 nan 8.300 nan 0.000 0.455 403 T N -2.102 112.500 114.554 0.081 0.000 2.885 403 T HA 0.441 4.791 4.350 0.000 0.000 0.285 403 T C -0.798 173.873 174.700 -0.048 0.000 1.019 403 T CA -0.855 61.245 62.100 0.000 0.000 1.010 403 T CB 1.645 70.513 68.868 0.001 0.000 1.022 403 T HN 0.611 nan 8.240 nan 0.000 0.466 404 D N 0.061 120.404 120.400 -0.095 0.000 2.699 404 D HA -0.122 4.519 4.640 0.000 0.000 0.239 404 D C -0.147 176.023 176.300 -0.217 0.000 1.136 404 D CA 0.374 54.301 54.000 -0.122 0.000 0.668 404 D CB -1.738 39.028 40.800 -0.056 0.000 1.060 404 D HN 0.559 nan 8.370 nan 0.000 0.429 405 V N 0.846 120.506 119.914 -0.423 0.000 2.446 405 V HA 0.156 4.276 4.120 0.000 0.000 0.276 405 V C -1.613 174.148 176.094 -0.555 0.000 1.030 405 V CA -0.893 61.044 62.300 -0.605 0.000 1.033 405 V CB 0.555 31.709 31.823 -1.115 0.000 0.993 405 V HN 0.010 nan 8.190 nan 0.000 0.477 406 P HA 0.140 nan 4.420 nan 0.000 0.271 406 P C 0.034 177.288 177.300 -0.076 0.000 1.216 406 P CA -0.061 62.956 63.100 -0.138 0.000 0.771 406 P CB 0.446 32.111 31.700 -0.058 0.000 0.864 407 Y N 1.956 122.324 120.300 0.113 0.000 2.274 407 Y HA -0.062 4.489 4.550 0.000 0.000 0.290 407 Y C 1.321 177.284 175.900 0.105 0.000 1.145 407 Y CA 1.038 59.244 58.100 0.176 0.000 1.203 407 Y CB -0.307 38.244 38.460 0.152 0.000 0.984 407 Y HN 0.225 nan 8.280 nan 0.000 0.533 408 L N 1.284 122.628 121.223 0.203 0.000 2.265 408 L HA 0.322 4.662 4.340 0.000 0.000 0.288 408 L C -0.646 176.266 176.870 0.069 0.000 1.058 408 L CA -0.558 54.354 54.840 0.121 0.000 0.809 408 L CB 0.829 42.939 42.059 0.085 0.000 1.179 408 L HN -0.086 nan 8.230 nan 0.000 0.429 409 E N 3.329 123.573 120.200 0.073 0.000 2.113 409 E HA 0.654 5.004 4.350 0.000 0.000 0.273 409 E C -1.345 175.296 176.600 0.068 0.000 0.924 409 E CA -0.061 56.370 56.400 0.052 0.000 0.764 409 E CB 1.197 30.930 29.700 0.055 0.000 1.104 409 E HN 0.572 nan 8.360 nan 0.000 0.406 410 S N 3.958 119.687 115.700 0.048 0.000 2.550 410 S HA 0.735 5.205 4.470 0.000 0.000 0.270 410 S C -1.653 172.979 174.600 0.053 0.000 1.145 410 S CA -0.719 57.512 58.200 0.051 0.000 0.852 410 S CB 0.606 63.813 63.200 0.012 0.000 1.119 410 S HN 0.570 nan 8.310 nan 0.000 0.465 411 I N 1.956 122.582 120.570 0.094 0.000 2.841 411 I HA 0.731 4.901 4.170 0.000 0.000 0.298 411 I C -1.055 175.141 176.117 0.131 0.000 1.304 411 I CA -0.641 60.720 61.300 0.103 0.000 1.019 411 I CB 1.913 39.989 38.000 0.125 0.000 1.282 411 I HN 0.848 nan 8.210 nan 0.000 0.432 412 A N 5.900 128.772 122.820 0.086 0.000 2.325 412 A HA 0.824 5.144 4.320 0.000 0.000 0.333 412 A C -1.421 176.243 177.584 0.133 0.000 1.155 412 A CA -0.463 51.606 52.037 0.054 0.000 0.814 412 A CB 1.567 20.551 19.000 -0.026 0.000 1.206 412 A HN 0.411 nan 8.150 nan 0.000 0.482 413 V N 2.396 122.396 119.914 0.143 0.000 2.487 413 V HA 0.303 4.423 4.120 0.000 0.000 0.298 413 V C -1.293 174.909 176.094 0.179 0.000 1.028 413 V CA -0.451 61.971 62.300 0.203 0.000 0.860 413 V CB 1.368 33.372 31.823 0.302 0.000 0.991 413 V HN 0.791 nan 8.190 nan 0.000 0.427 414 Y N 5.205 125.540 120.300 0.058 0.000 2.342 414 Y HA 0.508 5.058 4.550 0.000 0.000 0.338 414 Y C -0.037 175.917 175.900 0.091 0.000 0.965 414 Y CA -1.361 56.763 58.100 0.040 0.000 1.159 414 Y CB 1.126 39.666 38.460 0.132 0.000 1.157 414 Y HN 0.671 nan 8.280 nan 0.000 0.486 415 N N 5.813 124.449 118.700 -0.107 0.000 2.546 415 N HA 0.065 4.805 4.740 0.000 0.000 0.238 415 N C 0.598 175.899 175.510 -0.348 0.000 0.984 415 N CA 0.048 52.971 53.050 -0.212 0.000 0.935 415 N CB 0.911 39.385 38.487 -0.020 0.000 1.122 415 N HN 1.034 nan 8.380 nan 0.000 0.510 416 E N 2.732 122.568 120.200 -0.606 0.000 2.158 416 E HA -0.080 4.270 4.350 0.000 0.000 0.191 416 E C 0.618 177.166 176.600 -0.086 0.000 0.982 416 E CA 0.921 57.061 56.400 -0.433 0.000 0.823 416 E CB 0.323 29.783 29.700 -0.401 0.000 0.766 416 E HN 0.608 nan 8.360 nan 0.000 0.468 417 E N 0.402 120.553 120.200 -0.082 0.000 2.106 417 E HA -0.142 4.209 4.350 0.000 0.000 0.192 417 E C 1.719 178.323 176.600 0.005 0.000 0.984 417 E CA 0.880 57.268 56.400 -0.020 0.000 0.806 417 E CB 0.105 29.792 29.700 -0.021 0.000 0.750 417 E HN 0.186 nan 8.360 nan 0.000 0.458 418 K N 0.493 120.898 120.400 0.008 0.000 2.393 418 K HA 0.017 4.337 4.320 0.000 0.000 0.193 418 K C -0.305 176.327 176.600 0.053 0.000 1.026 418 K CA 0.081 56.386 56.287 0.029 0.000 1.064 418 K CB 0.349 32.871 32.500 0.037 0.000 0.833 418 K HN 0.059 nan 8.250 nan 0.000 0.521 419 E N 1.424 121.689 120.200 0.107 0.000 2.228 419 E HA -0.225 4.126 4.350 0.000 0.000 0.213 419 E C -0.970 175.777 176.600 0.245 0.000 1.282 419 E CA 0.578 57.117 56.400 0.233 0.000 0.707 419 E CB -1.296 28.455 29.700 0.084 0.000 1.150 419 E HN 0.389 nan 8.360 nan 0.000 0.362 420 E N -0.405 119.978 120.200 0.305 0.000 2.312 420 E HA 0.588 4.939 4.350 0.000 0.000 0.267 420 E C -0.910 175.848 176.600 0.263 0.000 0.894 420 E CA -0.935 55.618 56.400 0.256 0.000 0.773 420 E CB 2.562 32.324 29.700 0.104 0.000 1.241 420 E HN -0.023 nan 8.360 nan 0.000 0.432 421 V N 1.854 121.817 119.914 0.082 0.000 2.531 421 V HA 0.373 4.493 4.120 0.000 0.000 0.301 421 V C -0.632 175.352 176.094 -0.182 0.000 1.034 421 V CA -0.612 61.597 62.300 -0.151 0.000 0.865 421 V CB 2.049 33.503 31.823 -0.615 0.000 0.995 421 V HN 0.690 nan 8.190 nan 0.000 0.424 422 T N 6.212 120.654 114.554 -0.186 0.000 2.779 422 T HA 0.639 4.989 4.350 0.000 0.000 0.280 422 T C -0.285 174.139 174.700 -0.461 0.000 0.987 422 T CA -0.142 61.732 62.100 -0.377 0.000 0.966 422 T CB 0.991 69.613 68.868 -0.410 0.000 0.933 422 T HN 0.389 nan 8.240 nan 0.000 0.442 423 I N 3.883 124.147 120.570 -0.510 0.000 2.312 423 I HA 0.366 4.536 4.170 0.000 0.000 0.290 423 I C -0.637 175.139 176.117 -0.568 0.000 1.008 423 I CA -0.631 60.430 61.300 -0.399 0.000 1.226 423 I CB 0.533 38.357 38.000 -0.294 0.000 1.371 423 I HN 0.505 nan 8.210 nan 0.000 0.468 424 F N 5.359 125.193 119.950 -0.193 0.000 2.404 424 F HA 0.680 5.207 4.527 0.000 0.000 0.345 424 F C 0.554 176.198 175.800 -0.260 0.000 1.110 424 F CA -0.417 57.389 58.000 -0.324 0.000 1.130 424 F CB 1.315 40.214 39.000 -0.168 0.000 1.129 424 F HN 0.441 nan 8.300 nan 0.000 0.500 425 A N 2.882 125.577 122.820 -0.207 0.000 2.437 425 A HA 0.726 5.047 4.320 0.000 0.000 0.293 425 A C -1.570 176.032 177.584 0.030 0.000 1.038 425 A CA -0.664 51.340 52.037 -0.055 0.000 0.708 425 A CB 1.065 20.021 19.000 -0.075 0.000 1.251 425 A HN 0.478 nan 8.150 nan 0.000 0.409 426 V N 2.477 122.486 119.914 0.158 0.000 2.483 426 V HA 0.410 4.530 4.120 0.000 0.000 0.295 426 V C -0.098 176.101 176.094 0.175 0.000 1.035 426 V CA -0.733 61.706 62.300 0.231 0.000 0.896 426 V CB 1.752 33.737 31.823 0.269 0.000 0.986 426 V HN 0.877 nan 8.190 nan 0.000 0.447 427 N N 3.689 122.502 118.700 0.189 0.000 2.457 427 N HA 0.301 5.041 4.740 0.000 0.000 0.250 427 N C 0.775 176.411 175.510 0.211 0.000 0.982 427 N CA -0.389 52.772 53.050 0.185 0.000 0.941 427 N CB 1.008 39.584 38.487 0.148 0.000 1.120 427 N HN 0.493 nan 8.380 nan 0.000 0.505 428 R N 1.087 121.741 120.500 0.258 0.000 2.275 428 R HA 0.029 4.369 4.340 0.000 0.000 0.199 428 R C -0.180 176.279 176.300 0.265 0.000 0.989 428 R CA 0.047 56.298 56.100 0.252 0.000 1.016 428 R CB 0.071 30.550 30.300 0.298 0.000 0.918 428 R HN 0.569 nan 8.270 nan 0.000 0.473 429 D N 1.015 121.603 120.400 0.313 0.000 2.450 429 D HA -0.068 4.573 4.640 0.000 0.000 0.247 429 D C 0.815 177.163 176.300 0.079 0.000 1.162 429 D CA 0.448 54.548 54.000 0.167 0.000 0.879 429 D CB 0.842 41.548 40.800 -0.157 0.000 1.163 429 D HN 0.043 nan 8.370 nan 0.000 0.472 430 M N 2.426 122.053 119.600 0.046 0.000 2.619 430 M HA -0.031 4.449 4.480 0.000 0.000 0.251 430 M C 1.162 177.478 176.300 0.026 0.000 1.106 430 M CA 0.689 56.014 55.300 0.043 0.000 1.086 430 M CB 0.442 33.054 32.600 0.021 0.000 1.465 430 M HN 0.346 nan 8.290 nan 0.000 0.506 431 E N -0.699 119.498 120.200 -0.005 0.000 2.441 431 E HA 0.136 4.486 4.350 0.000 0.000 0.207 431 E C -0.261 176.323 176.600 -0.028 0.000 0.803 431 E CA 0.408 56.800 56.400 -0.014 0.000 1.240 431 E CB 0.789 30.475 29.700 -0.023 0.000 1.233 431 E HN 0.297 nan 8.360 nan 0.000 0.590 432 D N 0.876 121.236 120.400 -0.067 0.000 2.248 432 D HA 0.470 5.110 4.640 0.000 0.000 0.246 432 D C -0.329 175.936 176.300 -0.058 0.000 1.027 432 D CA -0.380 53.575 54.000 -0.076 0.000 0.853 432 D CB 1.969 42.690 40.800 -0.131 0.000 1.243 432 D HN -0.000 nan 8.370 nan 0.000 0.462 433 A N 1.426 124.229 122.820 -0.028 0.000 2.466 433 A HA 0.306 4.627 4.320 0.000 0.000 0.238 433 A C -0.391 177.175 177.584 -0.031 0.000 1.074 433 A CA -0.067 51.965 52.037 -0.007 0.000 0.774 433 A CB 0.235 19.240 19.000 0.008 0.000 1.015 433 A HN 0.444 nan 8.150 nan 0.000 0.498 434 L N 2.241 123.460 121.223 -0.007 0.000 2.313 434 L HA 0.396 4.736 4.340 0.000 0.000 0.283 434 L C -0.772 176.099 176.870 0.002 0.000 1.013 434 L CA -0.340 54.494 54.840 -0.011 0.000 0.816 434 L CB 1.497 43.564 42.059 0.014 0.000 1.236 434 L HN 0.530 nan 8.230 nan 0.000 0.419 435 L N 6.095 127.315 121.223 -0.006 0.000 2.282 435 L HA 0.278 4.618 4.340 0.000 0.000 0.287 435 L C -0.261 176.602 176.870 -0.012 0.000 1.075 435 L CA -0.372 54.464 54.840 -0.006 0.000 0.839 435 L CB 0.667 42.721 42.059 -0.008 0.000 1.219 435 L HN 0.496 nan 8.230 nan 0.000 0.434 436 L N 4.672 125.883 121.223 -0.021 0.000 2.305 436 L HA 0.306 4.646 4.340 0.000 0.000 0.281 436 L C 0.194 177.038 176.870 -0.044 0.000 1.085 436 L CA 0.285 55.104 54.840 -0.034 0.000 0.813 436 L CB 0.727 42.754 42.059 -0.054 0.000 1.157 436 L HN 0.513 nan 8.230 nan 0.000 0.436 437 E N 4.764 124.942 120.200 -0.037 0.000 2.165 437 E HA 0.353 4.703 4.350 0.000 0.000 0.266 437 E C -1.293 175.282 176.600 -0.043 0.000 0.889 437 E CA -0.652 55.725 56.400 -0.039 0.000 0.756 437 E CB 1.228 30.912 29.700 -0.027 0.000 1.131 437 E HN 0.553 nan 8.360 nan 0.000 0.411 438 C N 2.471 121.739 119.300 -0.053 0.000 2.264 438 C HA 0.233 4.693 4.460 0.000 0.000 0.324 438 C C 0.166 175.134 174.990 -0.036 0.000 1.267 438 C CA -1.053 57.933 59.018 -0.052 0.000 1.618 438 C CB 0.145 27.838 27.740 -0.078 0.000 2.278 438 C HN 0.676 nan 8.230 nan 0.000 0.499 439 D N 2.317 122.703 120.400 -0.024 0.000 2.346 439 D HA 0.188 4.828 4.640 0.000 0.000 0.260 439 D C 0.666 176.971 176.300 0.008 0.000 1.252 439 D CA 0.026 54.019 54.000 -0.011 0.000 0.895 439 D CB 0.924 41.716 40.800 -0.014 0.000 1.097 439 D HN 0.513 nan 8.370 nan 0.000 0.489 440 V N 1.891 121.816 119.914 0.018 0.000 3.006 440 V HA 0.309 4.429 4.120 0.000 0.000 0.357 440 V C 1.715 177.844 176.094 0.058 0.000 1.377 440 V CA -0.436 61.905 62.300 0.067 0.000 1.198 440 V CB -0.237 31.609 31.823 0.039 0.000 1.216 440 V HN 0.343 nan 8.190 nan 0.000 0.520 441 R N 1.915 122.422 120.500 0.012 0.000 2.133 441 R HA -0.151 4.189 4.340 0.000 0.000 0.247 441 R C 2.410 178.667 176.300 -0.073 0.000 1.151 441 R CA 2.031 58.120 56.100 -0.017 0.000 0.971 441 R CB -0.436 29.851 30.300 -0.023 0.000 0.866 441 R HN 0.817 nan 8.270 nan 0.000 0.447 442 S N -0.402 115.205 115.700 -0.154 0.000 2.555 442 S HA -0.023 4.447 4.470 0.000 0.000 0.230 442 S C 0.478 174.677 174.600 -0.669 0.000 0.978 442 S CA 0.378 58.348 58.200 -0.384 0.000 0.934 442 S CB 0.045 62.957 63.200 -0.481 0.000 0.766 442 S HN 0.140 nan 8.310 nan 0.000 0.533 443 F N 2.312 122.124 119.950 -0.229 0.000 2.334 443 F HA 0.464 4.991 4.527 0.000 0.000 0.343 443 F C 0.319 176.092 175.800 -0.044 0.000 1.136 443 F CA -1.123 56.669 58.000 -0.347 0.000 1.237 443 F CB 0.460 39.002 39.000 -0.764 0.000 1.525 443 F HN 0.102 nan 8.300 nan 0.000 0.528 444 E N 1.955 122.230 120.200 0.123 0.000 2.414 444 E HA -0.012 4.338 4.350 0.000 0.000 0.263 444 E C 0.396 177.155 176.600 0.265 0.000 1.000 444 E CA 0.659 57.148 56.400 0.149 0.000 0.914 444 E CB 0.290 30.033 29.700 0.072 0.000 0.948 444 E HN 0.522 nan 8.360 nan 0.000 0.444 445 D N 1.664 122.173 120.400 0.182 0.000 3.079 445 D HA -0.255 4.385 4.640 0.000 0.000 0.214 445 D C -0.854 175.516 176.300 0.117 0.000 1.145 445 D CA 0.786 54.859 54.000 0.122 0.000 0.958 445 D CB -1.604 39.236 40.800 0.067 0.000 1.117 445 D HN 0.381 nan 8.370 nan 0.000 0.416 446 Y N 0.861 121.188 120.300 0.046 0.000 2.319 446 Y HA 0.371 4.921 4.550 0.000 0.000 0.328 446 Y C 1.566 177.459 175.900 -0.013 0.000 1.133 446 Y CA -0.136 57.975 58.100 0.019 0.000 1.265 446 Y CB 0.798 39.267 38.460 0.015 0.000 1.218 446 Y HN -0.014 nan 8.280 nan 0.000 0.508 447 R N -0.084 120.440 120.500 0.039 0.000 2.919 447 R HA 0.804 5.145 4.340 0.000 0.000 0.260 447 R C -1.737 174.553 176.300 -0.016 0.000 1.067 447 R CA -1.152 54.952 56.100 0.006 0.000 1.003 447 R CB 0.342 30.626 30.300 -0.026 0.000 1.192 447 R HN 0.274 nan 8.270 nan 0.000 0.488 448 V N 2.537 122.430 119.914 -0.036 0.000 2.508 448 V HA 0.092 4.212 4.120 0.000 0.000 0.281 448 V C 1.129 177.182 176.094 -0.068 0.000 1.041 448 V CA 0.017 62.279 62.300 -0.063 0.000 1.016 448 V CB 0.522 32.305 31.823 -0.067 0.000 0.984 448 V HN 0.704 nan 8.190 nan 0.000 0.478 449 I N 2.914 123.430 120.570 -0.089 0.000 2.512 449 I HA 0.166 4.337 4.170 0.000 0.000 0.247 449 I C 0.886 176.945 176.117 -0.096 0.000 1.094 449 I CA 0.639 61.885 61.300 -0.090 0.000 1.427 449 I CB 0.316 38.253 38.000 -0.106 0.000 1.149 449 I HN 0.854 nan 8.210 nan 0.000 0.438 450 E N -0.162 119.963 120.200 -0.126 0.000 2.401 450 E HA 0.271 4.621 4.350 0.000 0.000 0.280 450 E C -1.034 175.503 176.600 -0.105 0.000 1.039 450 E CA -0.787 55.542 56.400 -0.120 0.000 0.814 450 E CB 1.579 31.193 29.700 -0.143 0.000 1.275 450 E HN 0.161 nan 8.360 nan 0.000 0.448 451 H N 2.384 121.323 119.070 -0.219 0.000 2.991 451 H HA 0.415 4.971 4.556 0.000 0.000 0.304 451 H C -1.047 174.126 175.328 -0.258 0.000 1.040 451 H CA -0.847 55.056 56.048 -0.242 0.000 1.410 451 H CB 0.705 30.349 29.762 -0.196 0.000 1.529 451 H HN 0.449 nan 8.280 nan 0.000 0.509 452 I N 5.449 125.926 120.570 -0.155 0.000 2.472 452 I HA 0.216 4.387 4.170 0.000 0.000 0.290 452 I C -0.321 175.694 176.117 -0.170 0.000 1.016 452 I CA -0.805 60.364 61.300 -0.220 0.000 1.348 452 I CB 1.614 39.447 38.000 -0.278 0.000 1.417 452 I HN 0.263 nan 8.210 nan 0.000 0.521 453 V N 6.700 126.552 119.914 -0.104 0.000 2.577 453 V HA 0.354 4.474 4.120 0.000 0.000 0.303 453 V C -0.656 175.657 176.094 0.364 0.000 1.042 453 V CA -0.626 61.734 62.300 0.100 0.000 0.872 453 V CB 2.117 33.954 31.823 0.022 0.000 0.998 453 V HN 0.415 nan 8.190 nan 0.000 0.423 454 L N 5.650 127.156 121.223 0.471 0.000 2.294 454 L HA 0.742 5.082 4.340 0.000 0.000 0.283 454 L C -0.179 176.963 176.870 0.452 0.000 1.015 454 L CA 0.359 55.492 54.840 0.488 0.000 0.831 454 L CB 1.015 43.487 42.059 0.688 0.000 1.217 454 L HN 0.907 nan 8.230 nan 0.000 0.420 455 E N 3.286 123.534 120.200 0.081 0.000 2.390 455 E HA 0.491 4.842 4.350 0.000 0.000 0.277 455 E C -1.579 174.676 176.600 -0.576 0.000 0.939 455 E CA -0.978 55.309 56.400 -0.189 0.000 0.769 455 E CB 1.995 31.714 29.700 0.032 0.000 1.251 455 E HN 0.671 nan 8.360 nan 0.000 0.450 456 H N 0.839 119.277 119.070 -1.052 0.000 3.086 456 H HA 0.033 4.589 4.556 0.000 0.000 0.353 456 H C -0.572 174.557 175.328 -0.333 0.000 1.134 456 H CA -0.525 55.126 56.048 -0.663 0.000 1.248 456 H CB 1.834 31.184 29.762 -0.687 0.000 1.878 456 H HN 0.799 nan 8.280 nan 0.000 0.527 457 D N 2.123 122.360 120.400 -0.272 0.000 2.218 457 D HA -0.169 4.471 4.640 0.000 0.000 0.204 457 D C 0.380 176.560 176.300 -0.199 0.000 0.976 457 D CA 0.737 54.623 54.000 -0.189 0.000 0.853 457 D CB 0.183 40.905 40.800 -0.130 0.000 0.939 457 D HN 0.205 nan 8.370 nan 0.000 0.481 458 N N 0.231 118.683 118.700 -0.414 0.000 2.469 458 N HA 0.091 4.832 4.740 0.000 0.000 0.253 458 N C 1.116 176.640 175.510 0.024 0.000 0.970 458 N CA -0.352 52.585 53.050 -0.188 0.000 0.940 458 N CB 1.828 40.169 38.487 -0.243 0.000 1.128 458 N HN -0.024 nan 8.380 nan 0.000 0.503 459 V N 1.763 121.792 119.914 0.192 0.000 2.720 459 V HA -0.055 4.065 4.120 0.000 0.000 0.256 459 V C 1.308 177.577 176.094 0.291 0.000 1.082 459 V CA 1.267 63.781 62.300 0.357 0.000 1.101 459 V CB -0.457 31.528 31.823 0.270 0.000 0.693 459 V HN 0.412 nan 8.190 nan 0.000 0.479 460 K N 0.496 121.004 120.400 0.180 0.000 2.444 460 K HA 0.193 4.513 4.320 0.000 0.000 0.193 460 K C 0.893 177.594 176.600 0.168 0.000 1.024 460 K CA 0.063 56.443 56.287 0.156 0.000 1.077 460 K CB -0.164 32.382 32.500 0.078 0.000 0.833 460 K HN 0.658 nan 8.250 nan 0.000 0.517 461 Q N 2.020 121.941 119.800 0.203 0.000 2.313 461 Q HA 0.032 4.372 4.340 0.000 0.000 0.266 461 Q C -0.247 175.926 176.000 0.287 0.000 0.989 461 Q CA 0.186 56.129 55.803 0.232 0.000 0.890 461 Q CB 0.746 29.684 28.738 0.332 0.000 1.200 461 Q HN 0.267 nan 8.270 nan 0.000 0.396 462 T N 1.198 115.883 114.554 0.218 0.000 2.949 462 T HA 0.630 4.980 4.350 0.000 0.000 0.287 462 T C -0.113 174.694 174.700 0.178 0.000 1.034 462 T CA -0.995 61.244 62.100 0.232 0.000 1.018 462 T CB 1.067 70.052 68.868 0.194 0.000 1.135 462 T HN 0.524 nan 8.240 nan 0.000 0.532 463 N N 0.282 119.114 118.700 0.220 0.000 2.502 463 N HA 0.766 5.506 4.740 0.000 0.000 0.280 463 N C -0.415 174.984 175.510 -0.186 0.000 1.223 463 N CA -0.578 52.541 53.050 0.116 0.000 0.966 463 N CB 1.727 40.395 38.487 0.301 0.000 1.203 463 N HN 0.994 nan 8.380 nan 0.000 0.565 464 S N -2.238 113.067 115.700 -0.659 0.000 2.672 464 S HA 0.607 5.078 4.470 0.000 0.000 0.271 464 S C 0.294 173.958 174.600 -1.559 0.000 1.171 464 S CA -0.250 57.115 58.200 -1.390 0.000 0.817 464 S CB 0.633 63.459 63.200 -0.625 0.000 1.150 464 S HN 0.456 nan 8.310 nan 0.000 0.478 465 A N 0.285 122.156 122.820 -1.583 0.000 2.067 465 A HA 0.031 4.352 4.320 0.000 0.000 0.219 465 A C 1.964 179.298 177.584 -0.416 0.000 1.158 465 A CA 1.246 52.722 52.037 -0.934 0.000 0.661 465 A CB -0.760 17.949 19.000 -0.484 0.000 0.801 465 A HN 0.733 nan 8.150 nan 0.000 0.452 466 Q N -0.421 119.157 119.800 -0.369 0.000 2.339 466 Q HA 0.079 4.419 4.340 0.000 0.000 0.205 466 Q C 0.117 176.021 176.000 -0.160 0.000 0.925 466 Q CA 0.966 56.646 55.803 -0.204 0.000 0.898 466 Q CB 0.212 28.849 28.738 -0.168 0.000 1.013 466 Q HN 0.736 nan 8.270 nan 0.000 0.504 467 S N -1.207 114.379 115.700 -0.191 0.000 2.565 467 S HA 0.416 4.887 4.470 0.000 0.000 0.274 467 S C -0.968 173.569 174.600 -0.104 0.000 1.144 467 S CA -0.870 57.260 58.200 -0.117 0.000 0.849 467 S CB 1.845 64.994 63.200 -0.085 0.000 1.103 467 S HN -0.089 nan 8.310 nan 0.000 0.455 468 S N 2.728 118.401 115.700 -0.045 0.000 2.252 468 S HA 0.423 4.893 4.470 0.000 0.000 0.187 468 S C -1.941 172.635 174.600 -0.039 0.000 1.587 468 S CA -1.090 57.113 58.200 0.006 0.000 1.215 468 S CB 1.042 64.291 63.200 0.082 0.000 1.085 468 S HN 0.691 nan 8.310 nan 0.000 0.466 469 P HA -0.008 nan 4.420 nan 0.000 0.222 469 P C 0.127 177.208 177.300 -0.364 0.000 1.147 469 P CA 0.684 63.667 63.100 -0.196 0.000 0.790 469 P CB 0.126 31.741 31.700 -0.141 0.000 0.780 470 V N 2.490 122.294 119.914 -0.184 0.000 2.259 470 V HA 0.236 4.356 4.120 0.000 0.000 0.267 470 V C 0.258 176.304 176.094 -0.081 0.000 1.051 470 V CA -0.526 61.686 62.300 -0.146 0.000 0.830 470 V CB 1.057 32.951 31.823 0.119 0.000 1.080 470 V HN -0.049 nan 8.190 nan 0.000 0.467 471 V N 3.389 123.169 119.914 -0.224 0.000 3.049 471 V HA 0.778 4.898 4.120 0.000 0.000 0.309 471 V C -2.926 173.010 176.094 -0.263 0.000 1.148 471 V CA -2.608 59.447 62.300 -0.408 0.000 0.990 471 V CB 2.227 33.874 31.823 -0.292 0.000 1.039 471 V HN 0.491 nan 8.190 nan 0.000 0.430 472 P HA 0.442 nan 4.420 nan 0.000 0.272 472 P C -0.995 176.378 177.300 0.121 0.000 1.223 472 P CA 0.286 63.425 63.100 0.065 0.000 0.784 472 P CB 0.133 31.967 31.700 0.223 0.000 0.923 473 H N -1.271 117.788 119.070 -0.017 0.000 2.864 473 H HA 0.646 5.202 4.556 0.000 0.000 0.354 473 H C -0.188 175.108 175.328 -0.054 0.000 1.208 473 H CA -1.184 54.842 56.048 -0.038 0.000 1.191 473 H CB 1.624 31.352 29.762 -0.056 0.000 1.889 473 H HN 0.125 nan 8.280 nan 0.000 0.574 474 R N 0.315 120.672 120.500 -0.239 0.000 2.700 474 R HA 0.193 4.534 4.340 0.000 0.000 0.377 474 R C -0.300 175.768 176.300 -0.387 0.000 1.130 474 R CA -0.293 55.629 56.100 -0.298 0.000 1.055 474 R CB 0.196 30.417 30.300 -0.132 0.000 1.387 474 R HN 0.557 nan 8.270 nan 0.000 0.580 475 N N 0.602 118.894 118.700 -0.680 0.000 2.295 475 N HA 0.033 4.773 4.740 0.000 0.000 0.221 475 N C 0.385 175.634 175.510 -0.435 0.000 1.129 475 N CA 0.107 52.909 53.050 -0.413 0.000 0.836 475 N CB 1.039 39.432 38.487 -0.156 0.000 1.040 475 N HN 0.234 nan 8.380 nan 0.000 0.494 476 G N 0.921 109.338 108.800 -0.639 0.000 2.491 476 G HA2 0.040 4.001 3.960 0.000 0.000 0.242 476 G HA3 0.040 4.001 3.960 0.000 0.000 0.242 476 G C 0.582 175.381 174.900 -0.168 0.000 1.266 476 G CA -0.286 44.322 45.100 -0.819 0.000 0.844 476 G HN 0.184 nan 8.290 nan 0.000 0.571 477 D N 0.233 120.678 120.400 0.076 0.000 2.342 477 D HA 0.245 4.885 4.640 0.000 0.000 0.221 477 D C 1.287 177.653 176.300 0.109 0.000 1.101 477 D CA -0.010 54.038 54.000 0.081 0.000 0.837 477 D CB -0.093 40.729 40.800 0.036 0.000 0.938 477 D HN 0.486 nan 8.370 nan 0.000 0.508 478 A N 1.145 124.087 122.820 0.204 0.000 2.567 478 A HA 0.296 4.616 4.320 0.000 0.000 0.240 478 A C 0.441 178.006 177.584 -0.032 0.000 1.053 478 A CA 0.179 52.197 52.037 -0.032 0.000 0.755 478 A CB -0.052 18.801 19.000 -0.245 0.000 0.978 478 A HN 0.512 nan 8.150 nan 0.000 0.507 479 Q N 2.155 121.927 119.800 -0.046 0.000 2.340 479 Q HA 0.606 4.946 4.340 0.000 0.000 0.276 479 Q C -1.772 174.206 176.000 -0.037 0.000 1.048 479 Q CA -1.041 54.741 55.803 -0.034 0.000 0.832 479 Q CB 1.311 30.037 28.738 -0.020 0.000 1.373 479 Q HN 0.491 nan 8.270 nan 0.000 0.409 480 L N 1.913 123.119 121.223 -0.028 0.000 2.312 480 L HA 0.642 4.982 4.340 0.000 0.000 0.281 480 L C -0.834 176.029 176.870 -0.011 0.000 1.070 480 L CA 0.555 55.383 54.840 -0.018 0.000 0.805 480 L CB 1.439 43.495 42.059 -0.006 0.000 1.174 480 L HN 0.916 nan 8.230 nan 0.000 0.434 481 S N 3.858 119.553 115.700 -0.009 0.000 2.626 481 S HA 0.263 4.733 4.470 0.000 0.000 0.275 481 S C -0.724 173.874 174.600 -0.003 0.000 1.175 481 S CA -0.630 57.567 58.200 -0.006 0.000 0.982 481 S CB 0.417 63.612 63.200 -0.009 0.000 1.093 481 S HN 0.751 nan 8.310 nan 0.000 0.472 482 D N 3.269 123.669 120.400 0.001 0.000 2.697 482 D HA -0.154 4.486 4.640 0.000 0.000 0.238 482 D C 0.151 176.452 176.300 0.003 0.000 1.152 482 D CA 1.353 55.354 54.000 0.002 0.000 0.666 482 D CB -0.629 40.170 40.800 -0.001 0.000 1.037 482 D HN 0.970 nan 8.370 nan 0.000 0.423 483 R N -1.853 118.652 120.500 0.009 0.000 3.770 483 R HA -0.243 4.097 4.340 0.000 0.000 0.305 483 R C 0.367 176.670 176.300 0.005 0.000 1.184 483 R CA 1.550 57.658 56.100 0.013 0.000 0.823 483 R CB -1.344 28.962 30.300 0.010 0.000 1.285 483 R HN 0.440 nan 8.270 nan 0.000 0.499 484 K N 0.863 121.260 120.400 -0.004 0.000 2.541 484 K HA 0.379 4.699 4.320 0.000 0.000 0.250 484 K C -0.794 175.790 176.600 -0.026 0.000 0.950 484 K CA -0.629 55.649 56.287 -0.015 0.000 0.805 484 K CB 1.899 34.390 32.500 -0.015 0.000 1.166 484 K HN -0.051 nan 8.250 nan 0.000 0.430 485 V N 3.336 123.224 119.914 -0.043 0.000 2.385 485 V HA 0.239 4.359 4.120 0.000 0.000 0.269 485 V C -0.347 175.705 176.094 -0.071 0.000 1.043 485 V CA -0.365 61.896 62.300 -0.065 0.000 0.906 485 V CB 1.277 33.041 31.823 -0.098 0.000 0.995 485 V HN 0.748 nan 8.190 nan 0.000 0.467 486 S N 4.025 119.688 115.700 -0.062 0.000 2.451 486 S HA 0.854 5.324 4.470 0.000 0.000 0.301 486 S C -0.042 174.517 174.600 -0.068 0.000 1.116 486 S CA -0.455 57.712 58.200 -0.055 0.000 1.093 486 S CB 1.644 64.824 63.200 -0.033 0.000 1.017 486 S HN 1.039 nan 8.310 nan 0.000 0.482 487 A N 2.428 125.203 122.820 -0.076 0.000 2.455 487 A HA 0.707 5.027 4.320 0.000 0.000 0.300 487 A C -0.358 177.219 177.584 -0.012 0.000 1.040 487 A CA -0.782 51.211 52.037 -0.074 0.000 0.697 487 A CB 1.106 19.951 19.000 -0.258 0.000 1.265 487 A HN 0.556 nan 8.150 nan 0.000 0.407 488 T N 3.140 117.728 114.554 0.055 0.000 2.749 488 T HA 0.460 4.810 4.350 0.000 0.000 0.295 488 T C -0.132 174.639 174.700 0.117 0.000 0.936 488 T CA 0.180 62.319 62.100 0.065 0.000 1.060 488 T CB -0.214 68.688 68.868 0.056 0.000 0.904 488 T HN 0.407 nan 8.240 nan 0.000 0.500 489 L N 6.447 127.720 121.223 0.083 0.000 2.264 489 L HA 0.358 4.699 4.340 0.000 0.000 0.287 489 L C -2.246 174.683 176.870 0.099 0.000 1.039 489 L CA -2.399 52.507 54.840 0.110 0.000 0.829 489 L CB 0.655 42.764 42.059 0.083 0.000 1.211 489 L HN 0.279 nan 8.230 nan 0.000 0.427 490 P HA -0.031 nan 4.420 nan 0.000 0.269 490 P C -0.663 176.706 177.300 0.114 0.000 1.217 490 P CA -0.420 62.740 63.100 0.099 0.000 0.783 490 P CB 0.367 32.134 31.700 0.111 0.000 0.898 491 K N 2.816 123.270 120.400 0.089 0.000 2.527 491 K HA -0.005 4.315 4.320 0.000 0.000 0.278 491 K C -0.238 176.468 176.600 0.177 0.000 0.981 491 K CA -0.225 56.122 56.287 0.100 0.000 1.009 491 K CB -0.543 31.995 32.500 0.064 0.000 0.895 491 K HN 0.358 nan 8.250 nan 0.000 0.493 492 L N 1.361 122.704 121.223 0.201 0.000 3.887 492 L HA -0.288 4.053 4.340 0.000 0.000 0.546 492 L C -0.485 176.642 176.870 0.429 0.000 1.196 492 L CA 0.818 55.829 54.840 0.286 0.000 0.777 492 L CB -1.962 40.294 42.059 0.329 0.000 1.346 492 L HN 0.958 nan 8.230 nan 0.000 0.810 493 S N -0.393 115.522 115.700 0.358 0.000 2.570 493 S HA 0.687 5.158 4.470 0.000 0.000 0.286 493 S C -0.897 173.969 174.600 0.442 0.000 1.099 493 S CA -0.909 57.557 58.200 0.443 0.000 0.913 493 S CB 2.603 65.995 63.200 0.319 0.000 1.085 493 S HN 0.421 nan 8.310 nan 0.000 0.480 494 W N 2.989 124.472 121.300 0.306 0.000 2.433 494 W HA 0.515 5.175 4.660 0.000 0.000 0.315 494 W C -1.605 175.070 176.519 0.260 0.000 1.087 494 W CA -0.554 56.950 57.345 0.266 0.000 1.205 494 W CB 1.205 30.845 29.460 0.301 0.000 1.288 494 W HN 0.753 nan 8.180 nan 0.000 0.504 495 N N 4.344 122.837 118.700 -0.345 0.000 2.249 495 N HA 0.394 5.134 4.740 0.000 0.000 0.296 495 N C -1.677 173.460 175.510 -0.621 0.000 1.051 495 N CA -0.574 52.299 53.050 -0.295 0.000 0.815 495 N CB 2.770 41.237 38.487 -0.033 0.000 1.487 495 N HN 0.143 nan 8.380 nan 0.000 0.475 496 V N 3.122 122.760 119.914 -0.461 0.000 2.380 496 V HA 0.436 4.556 4.120 0.000 0.000 0.286 496 V C -0.060 175.776 176.094 -0.429 0.000 1.015 496 V CA -0.563 61.396 62.300 -0.569 0.000 0.834 496 V CB 1.009 32.509 31.823 -0.539 0.000 1.009 496 V HN 0.548 nan 8.190 nan 0.000 0.428 497 I N 5.335 125.613 120.570 -0.487 0.000 2.306 497 I HA 0.465 4.635 4.170 0.000 0.000 0.288 497 I C 0.430 176.303 176.117 -0.407 0.000 1.036 497 I CA -0.248 60.796 61.300 -0.427 0.000 1.221 497 I CB 0.775 38.480 38.000 -0.492 0.000 1.385 497 I HN 0.446 nan 8.210 nan 0.000 0.472 498 R N 7.012 127.300 120.500 -0.354 0.000 2.346 498 R HA 0.718 5.058 4.340 0.000 0.000 0.311 498 R C -1.037 175.143 176.300 -0.199 0.000 0.983 498 R CA -0.649 55.259 56.100 -0.319 0.000 0.880 498 R CB 1.466 31.537 30.300 -0.382 0.000 1.100 498 R HN 0.519 nan 8.270 nan 0.000 0.453 499 L N 1.243 122.384 121.223 -0.138 0.000 2.354 499 L HA 0.808 5.148 4.340 0.000 0.000 0.269 499 L C 0.328 177.231 176.870 0.056 0.000 1.005 499 L CA -0.971 53.852 54.840 -0.029 0.000 0.819 499 L CB 2.320 44.376 42.059 -0.006 0.000 1.311 499 L HN 0.748 nan 8.230 nan 0.000 0.423 500 G N 0.818 109.608 108.800 -0.017 0.000 2.698 500 G HA2 0.685 4.645 3.960 0.000 0.000 0.293 500 G HA3 0.685 4.645 3.960 0.000 0.000 0.293 500 G C -1.491 173.058 174.900 -0.585 0.000 1.437 500 G CA -0.351 44.605 45.100 -0.239 0.000 0.852 500 G HN 0.553 nan 8.290 nan 0.000 0.499 501 K N 0.000 119.873 120.400 -0.878 0.000 2.780 501 K HA 0.000 4.320 4.320 0.000 0.000 0.191 501 K CA 0.000 55.899 56.287 -0.646 0.000 0.838 501 K CB 0.000 32.304 32.500 -0.327 0.000 1.064 501 K HN 0.000 nan 8.250 nan 0.000 0.543