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 2atq_1_B DATA FIRST_RESID 32 DATA SEQUENCE KLKLDASGNG QAVIRFLPAK TDDALPFAIL VNHGFKKNGK WYIETCSSTH DATA SEQUENCE GDYDSCPVCQ YISKNDLYNT NKTEYSQLKR KTSYWANILV VKDPQAPDNE DATA SEQUENCE GKVFKYRFGK KIWDKINAMI AVDTEMGETP VDVTCPWEGA NFVLKVKQVS DATA SEQUENCE GFSNYDESKF LNQSAIPNID DESFQKELFE QMVDLSEMTS KDKFKSFEEL DATA SEQUENCE NTKFNQVLGT 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.522 176.600 -0.130 0.000 0.988 32 K CA 0.000 56.260 56.287 -0.044 0.000 0.838 32 K CB 0.000 32.502 32.500 0.003 0.000 1.064 33 L N -0.402 120.807 121.223 -0.024 0.000 2.385 33 L HA 0.728 5.068 4.340 -0.000 0.000 0.273 33 L C -0.700 176.154 176.870 -0.027 0.000 0.990 33 L CA -0.998 53.824 54.840 -0.031 0.000 0.821 33 L CB 1.750 43.839 42.059 0.050 0.000 1.279 33 L HN 0.304 nan 8.230 nan 0.000 0.412 34 K N 3.224 123.598 120.400 -0.043 0.000 2.288 34 K HA 0.840 5.160 4.320 -0.000 0.000 0.234 34 K C -0.961 175.628 176.600 -0.019 0.000 1.037 34 K CA -0.493 55.775 56.287 -0.032 0.000 0.914 34 K CB 1.660 34.133 32.500 -0.044 0.000 1.197 34 K HN 0.580 nan 8.250 nan 0.000 0.471 35 L N 0.306 121.521 121.223 -0.014 0.000 2.409 35 L HA 0.331 4.671 4.340 -0.000 0.000 0.262 35 L C -0.541 176.323 176.870 -0.010 0.000 0.992 35 L CA -0.787 54.048 54.840 -0.008 0.000 0.817 35 L CB 2.120 44.178 42.059 -0.003 0.000 1.350 35 L HN 0.569 nan 8.230 nan 0.000 0.411 36 D N 2.253 122.648 120.400 -0.008 0.000 2.403 36 D HA 0.159 4.799 4.640 -0.000 0.000 0.260 36 D C 1.216 177.511 176.300 -0.007 0.000 1.243 36 D CA 0.928 54.923 54.000 -0.009 0.000 0.918 36 D CB 0.010 40.804 40.800 -0.009 0.000 0.939 36 D HN 0.685 nan 8.370 nan 0.000 0.507 37 A N -0.470 122.346 122.820 -0.006 0.000 2.798 37 A HA -0.304 4.016 4.320 -0.000 0.000 0.282 37 A C 1.779 179.361 177.584 -0.003 0.000 1.464 37 A CA 1.384 53.419 52.037 -0.004 0.000 0.844 37 A CB -1.782 17.216 19.000 -0.004 0.000 1.006 37 A HN 0.343 nan 8.150 nan 0.000 0.577 38 S N -3.863 111.835 115.700 -0.004 0.000 2.761 38 S HA 0.458 4.928 4.470 -0.000 0.000 0.273 38 S C 1.489 176.086 174.600 -0.004 0.000 1.073 38 S CA 1.652 59.849 58.200 -0.005 0.000 1.048 38 S CB 0.293 63.488 63.200 -0.008 0.000 0.955 38 S HN 2.477 nan 8.310 nan 0.000 0.500 39 G N 1.217 110.015 108.800 -0.004 0.000 2.273 39 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.162 39 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.162 39 G C 0.047 174.946 174.900 -0.002 0.000 1.006 39 G CA 0.036 45.134 45.100 -0.003 0.000 0.704 39 G HN 0.434 nan 8.290 nan 0.000 0.487 40 N N 0.548 119.246 118.700 -0.003 0.000 2.786 40 N HA 0.706 5.446 4.740 -0.000 0.000 0.315 40 N C 0.524 176.038 175.510 0.008 0.000 1.359 40 N CA 0.752 53.803 53.050 0.003 0.000 0.846 40 N CB 0.906 39.388 38.487 -0.008 0.000 1.117 40 N HN 1.317 nan 8.380 nan 0.000 0.541 41 G N -0.455 108.349 108.800 0.008 0.000 2.318 41 G HA2 0.202 4.162 3.960 -0.000 0.000 0.302 41 G HA3 0.202 4.162 3.960 -0.000 0.000 0.302 41 G C -1.981 172.921 174.900 0.003 0.000 1.633 41 G CA -0.687 44.414 45.100 0.001 0.000 0.965 41 G HN 0.376 nan 8.290 nan 0.000 0.698 42 Q N -0.906 118.887 119.800 -0.012 0.000 2.456 42 Q HA 0.868 5.208 4.340 -0.000 0.000 0.283 42 Q C -0.378 175.603 176.000 -0.033 0.000 1.084 42 Q CA -0.514 55.280 55.803 -0.015 0.000 0.801 42 Q CB 2.728 31.457 28.738 -0.015 0.000 1.434 42 Q HN 2.079 nan 8.270 nan 0.000 0.419 43 A N 0.341 123.141 122.820 -0.035 0.000 2.549 43 A HA 0.508 4.828 4.320 -0.000 0.000 0.297 43 A C -1.880 175.680 177.584 -0.038 0.000 0.983 43 A CA -0.564 51.442 52.037 -0.052 0.000 0.654 43 A CB 0.815 19.760 19.000 -0.091 0.000 1.319 43 A HN 0.308 nan 8.150 nan 0.000 0.428 44 V N 2.592 122.483 119.914 -0.038 0.000 2.409 44 V HA 0.589 4.709 4.120 -0.000 0.000 0.291 44 V C -0.569 175.507 176.094 -0.031 0.000 1.020 44 V CA -0.502 61.794 62.300 -0.007 0.000 0.848 44 V CB 1.246 33.072 31.823 0.006 0.000 0.990 44 V HN 0.666 nan 8.190 nan 0.000 0.430 45 I N 4.436 124.994 120.570 -0.020 0.000 2.603 45 I HA 0.627 4.797 4.170 -0.000 0.000 0.300 45 I C -0.094 175.969 176.117 -0.090 0.000 1.017 45 I CA -0.798 60.424 61.300 -0.131 0.000 1.098 45 I CB 2.085 39.898 38.000 -0.311 0.000 1.279 45 I HN 0.627 nan 8.210 nan 0.000 0.437 46 R N 4.177 124.583 120.500 -0.156 0.000 2.532 46 R HA 0.544 4.884 4.340 -0.000 0.000 0.297 46 R C -1.648 174.576 176.300 -0.127 0.000 0.984 46 R CA -0.508 55.576 56.100 -0.027 0.000 0.884 46 R CB 1.347 31.668 30.300 0.035 0.000 1.182 46 R HN 0.248 nan 8.270 nan 0.000 0.442 47 F N 5.033 124.936 119.950 -0.079 0.000 2.445 47 F HA 0.290 4.817 4.527 -0.000 0.000 0.359 47 F C 0.253 175.976 175.800 -0.127 0.000 1.101 47 F CA -0.617 57.322 58.000 -0.102 0.000 1.177 47 F CB 0.629 39.547 39.000 -0.136 0.000 1.110 47 F HN 0.152 nan 8.300 nan 0.000 0.522 48 L N 6.354 127.568 121.223 -0.014 0.000 2.290 48 L HA 0.400 4.740 4.340 -0.000 0.000 0.284 48 L C -2.166 174.604 176.870 -0.167 0.000 1.078 48 L CA -1.854 52.914 54.840 -0.120 0.000 0.815 48 L CB 0.981 42.917 42.059 -0.205 0.000 1.162 48 L HN 0.360 nan 8.230 nan 0.000 0.435 49 P HA 0.345 nan 4.420 nan 0.000 0.290 49 P C -1.027 176.193 177.300 -0.134 0.000 1.275 49 P CA -0.537 62.499 63.100 -0.107 0.000 0.841 49 P CB 2.031 33.731 31.700 -0.000 0.000 1.042 50 A N 3.037 125.834 122.820 -0.038 0.000 2.302 50 A HA 0.267 4.587 4.320 -0.000 0.000 0.285 50 A C 1.304 178.998 177.584 0.184 0.000 1.105 50 A CA -0.443 51.629 52.037 0.059 0.000 0.816 50 A CB 0.218 19.257 19.000 0.066 0.000 1.067 50 A HN 0.504 nan 8.150 nan 0.000 0.489 51 K N -0.228 120.371 120.400 0.332 0.000 1.981 51 K HA -0.007 4.313 4.320 -0.000 0.000 0.227 51 K C 0.635 177.323 176.600 0.148 0.000 1.030 51 K CA 1.919 58.360 56.287 0.257 0.000 1.042 51 K CB -0.223 32.396 32.500 0.199 0.000 0.749 51 K HN 0.759 nan 8.250 nan 0.000 0.445 52 T N -1.389 113.232 114.554 0.111 0.000 2.786 52 T HA 0.114 4.464 4.350 -0.000 0.000 0.316 52 T C -1.602 173.137 174.700 0.064 0.000 1.503 52 T CA -0.330 61.818 62.100 0.080 0.000 1.019 52 T CB 1.134 70.038 68.868 0.061 0.000 1.415 52 T HN 0.568 nan 8.240 nan 0.000 0.496 53 D N 0.233 120.665 120.400 0.054 0.000 3.006 53 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 53 D C -0.323 176.005 176.300 0.047 0.000 1.116 53 D CA 1.488 55.514 54.000 0.043 0.000 0.998 53 D CB -0.699 40.120 40.800 0.033 0.000 1.124 53 D HN 0.635 nan 8.370 nan 0.000 0.413 54 D N -0.308 120.129 120.400 0.061 0.000 2.374 54 D HA 0.537 5.177 4.640 -0.000 0.000 0.239 54 D C 0.279 176.617 176.300 0.063 0.000 0.991 54 D CA -0.335 53.703 54.000 0.063 0.000 0.960 54 D CB 1.200 42.050 40.800 0.084 0.000 1.284 54 D HN 0.078 nan 8.370 nan 0.000 0.512 55 A N 1.714 124.566 122.820 0.054 0.000 2.553 55 A HA 0.087 4.407 4.320 -0.000 0.000 0.258 55 A C 0.908 178.531 177.584 0.065 0.000 1.069 55 A CA 0.142 52.211 52.037 0.054 0.000 0.767 55 A CB -0.722 18.302 19.000 0.039 0.000 0.997 55 A HN 0.475 nan 8.150 nan 0.000 0.512 56 L N 4.218 125.494 121.223 0.088 0.000 2.498 56 L HA 0.010 4.350 4.340 -0.000 0.000 0.293 56 L C -0.833 176.087 176.870 0.084 0.000 1.271 56 L CA -0.860 54.051 54.840 0.119 0.000 0.831 56 L CB 0.006 42.171 42.059 0.177 0.000 1.091 56 L HN 0.580 nan 8.230 nan 0.000 0.535 57 P HA -0.007 nan 4.420 nan 0.000 0.258 57 P C -0.586 176.366 177.300 -0.580 0.000 1.319 57 P CA 0.731 63.681 63.100 -0.249 0.000 0.785 57 P CB -0.138 31.364 31.700 -0.331 0.000 1.252 58 F N 0.403 120.444 119.950 0.152 0.000 2.617 58 F HA 0.546 5.073 4.527 -0.000 0.000 0.325 58 F C -0.026 175.855 175.800 0.136 0.000 1.179 58 F CA -1.095 57.016 58.000 0.185 0.000 0.965 58 F CB 1.565 40.691 39.000 0.211 0.000 1.232 58 F HN -0.179 nan 8.300 nan 0.000 0.461 59 A N 4.504 127.489 122.820 0.275 0.000 2.330 59 A HA 0.920 5.240 4.320 -0.000 0.000 0.327 59 A C -0.783 176.897 177.584 0.160 0.000 1.155 59 A CA -0.626 51.522 52.037 0.185 0.000 0.803 59 A CB 0.751 19.844 19.000 0.155 0.000 1.208 59 A HN 0.717 nan 8.150 nan 0.000 0.477 60 I N 2.383 122.985 120.570 0.053 0.000 2.406 60 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 60 I C -1.036 175.046 176.117 -0.058 0.000 0.999 60 I CA -0.657 60.585 61.300 -0.097 0.000 1.124 60 I CB 1.631 39.511 38.000 -0.201 0.000 1.289 60 I HN 0.496 nan 8.210 nan 0.000 0.441 61 L N 7.537 128.735 121.223 -0.041 0.000 2.431 61 L HA 0.683 5.023 4.340 -0.000 0.000 0.266 61 L C -0.864 175.958 176.870 -0.080 0.000 0.978 61 L CA -0.479 54.393 54.840 0.054 0.000 0.822 61 L CB 2.190 44.465 42.059 0.361 0.000 1.310 61 L HN 0.315 nan 8.230 nan 0.000 0.409 62 V N 4.683 124.547 119.914 -0.083 0.000 2.815 62 V HA 0.770 4.889 4.120 -0.000 0.000 0.314 62 V C -0.466 175.545 176.094 -0.140 0.000 1.064 62 V CA -0.616 61.588 62.300 -0.159 0.000 0.952 62 V CB 1.935 33.654 31.823 -0.173 0.000 1.020 62 V HN 0.993 nan 8.190 nan 0.000 0.439 63 N N 0.320 118.887 118.700 -0.222 0.000 3.179 63 N HA 0.328 5.067 4.740 -0.000 0.000 0.250 63 N C -1.689 173.639 175.510 -0.303 0.000 1.507 63 N CA -0.670 52.251 53.050 -0.215 0.000 0.883 63 N CB 1.588 40.034 38.487 -0.069 0.000 1.435 63 N HN 0.615 nan 8.380 nan 0.000 0.532 64 H N -1.398 117.677 119.070 0.008 0.000 2.737 64 H HA 0.749 5.305 4.556 -0.000 0.000 0.358 64 H C -0.392 174.980 175.328 0.074 0.000 1.187 64 H CA -0.421 55.670 56.048 0.073 0.000 1.221 64 H CB 1.967 31.838 29.762 0.182 0.000 1.799 64 H HN 0.810 nan 8.280 nan 0.000 0.568 65 G N 1.475 110.441 108.800 0.277 0.000 2.267 65 G HA2 0.431 4.391 3.960 -0.000 0.000 0.285 65 G HA3 0.431 4.391 3.960 -0.000 0.000 0.285 65 G C -1.686 173.381 174.900 0.278 0.000 1.323 65 G CA -0.626 44.577 45.100 0.171 0.000 1.306 65 G HN 0.455 nan 8.290 nan 0.000 0.617 66 F N 0.368 120.418 119.950 0.165 0.000 2.693 66 F HA 0.872 5.399 4.527 -0.000 0.000 0.309 66 F C -1.185 174.764 175.800 0.247 0.000 1.129 66 F CA -1.588 56.508 58.000 0.160 0.000 0.948 66 F CB 1.962 41.030 39.000 0.115 0.000 1.315 66 F HN 0.490 nan 8.300 nan 0.000 0.447 67 K N 2.205 122.906 120.400 0.502 0.000 2.565 67 K HA 0.681 5.001 4.320 -0.000 0.000 0.249 67 K C -1.885 174.932 176.600 0.361 0.000 0.958 67 K CA -0.968 55.613 56.287 0.490 0.000 0.806 67 K CB 2.296 35.428 32.500 1.053 0.000 1.194 67 K HN 0.623 nan 8.250 nan 0.000 0.434 68 K N 2.672 123.233 120.400 0.267 0.000 2.553 68 K HA 0.227 4.547 4.320 -0.000 0.000 0.250 68 K C -0.579 176.055 176.600 0.056 0.000 0.953 68 K CA -0.594 55.786 56.287 0.154 0.000 0.800 68 K CB 1.507 34.101 32.500 0.156 0.000 1.243 68 K HN 1.010 nan 8.250 nan 0.000 0.435 69 N N 1.242 119.942 118.700 0.001 0.000 2.882 69 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 69 N C 0.569 176.019 175.510 -0.099 0.000 1.079 69 N CA 0.993 54.017 53.050 -0.044 0.000 0.800 69 N CB -0.587 37.876 38.487 -0.040 0.000 1.124 69 N HN 1.030 nan 8.380 nan 0.000 0.557 70 G N 0.091 108.800 108.800 -0.152 0.000 2.184 70 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 70 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 70 G C -0.037 174.610 174.900 -0.421 0.000 0.975 70 G CA 0.731 45.622 45.100 -0.349 0.000 0.642 70 G HN 0.389 nan 8.290 nan 0.000 0.536 71 K N 0.982 121.270 120.400 -0.186 0.000 2.155 71 K HA 0.130 4.450 4.320 -0.000 0.000 0.240 71 K C -0.045 176.547 176.600 -0.014 0.000 1.193 71 K CA -0.480 55.750 56.287 -0.094 0.000 1.104 71 K CB -0.123 32.384 32.500 0.011 0.000 1.558 71 K HN 0.352 nan 8.250 nan 0.000 0.313 72 W N 2.388 123.654 121.300 -0.056 0.000 2.485 72 W HA 0.029 4.689 4.660 -0.000 0.000 0.315 72 W C 0.297 176.705 176.519 -0.185 0.000 1.304 72 W CA -0.820 56.464 57.345 -0.102 0.000 1.345 72 W CB -0.500 28.917 29.460 -0.072 0.000 1.368 72 W HN 0.290 nan 8.180 nan 0.000 0.497 73 Y N 4.960 125.086 120.300 -0.290 0.000 2.356 73 Y HA 0.532 5.082 4.550 -0.000 0.000 0.334 73 Y C -0.610 175.076 175.900 -0.357 0.000 0.958 73 Y CA -0.995 56.829 58.100 -0.460 0.000 1.196 73 Y CB 0.502 38.389 38.460 -0.955 0.000 1.137 73 Y HN 0.264 nan 8.280 nan 0.000 0.485 74 I N 6.245 126.482 120.570 -0.555 0.000 2.542 74 I HA 0.296 4.466 4.170 -0.000 0.000 0.278 74 I C -1.219 174.649 176.117 -0.416 0.000 1.069 74 I CA -0.497 60.618 61.300 -0.308 0.000 1.100 74 I CB 1.658 39.566 38.000 -0.153 0.000 1.204 74 I HN 0.495 nan 8.210 nan 0.000 0.470 75 E N 4.084 124.069 120.200 -0.358 0.000 2.292 75 E HA 0.411 4.761 4.350 -0.000 0.000 0.272 75 E C -0.178 176.358 176.600 -0.107 0.000 0.881 75 E CA -0.521 55.699 56.400 -0.300 0.000 0.754 75 E CB 1.595 31.024 29.700 -0.452 0.000 1.201 75 E HN 0.559 nan 8.360 nan 0.000 0.425 76 T N 0.352 114.832 114.554 -0.123 0.000 2.882 76 T HA -0.088 4.262 4.350 -0.000 0.000 0.330 76 T C 0.486 175.144 174.700 -0.069 0.000 1.075 76 T CA -0.338 61.718 62.100 -0.073 0.000 1.129 76 T CB 0.132 68.972 68.868 -0.046 0.000 1.071 76 T HN 0.528 nan 8.240 nan 0.000 0.531 77 C N 2.594 121.856 119.300 -0.064 0.000 2.376 77 C HA 0.601 5.061 4.460 -0.000 0.000 0.335 77 C C 1.701 176.709 174.990 0.029 0.000 1.229 77 C CA -0.393 58.597 59.018 -0.046 0.000 1.867 77 C CB 0.812 28.373 27.740 -0.297 0.000 2.319 77 C HN 1.051 nan 8.230 nan 0.000 0.515 78 S N 2.207 117.950 115.700 0.072 0.000 2.607 78 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 78 S C 1.702 176.431 174.600 0.215 0.000 0.969 78 S CA 0.525 58.839 58.200 0.189 0.000 0.927 78 S CB -0.034 63.253 63.200 0.146 0.000 0.772 78 S HN 0.876 nan 8.310 nan 0.000 0.533 79 S N 1.558 117.336 115.700 0.131 0.000 2.537 79 S HA -0.074 4.396 4.470 -0.000 0.000 0.240 79 S C 1.789 176.438 174.600 0.082 0.000 0.981 79 S CA 0.891 59.182 58.200 0.152 0.000 0.948 79 S CB -0.367 62.905 63.200 0.120 0.000 0.759 79 S HN 0.588 nan 8.310 nan 0.000 0.531 80 T N 0.742 115.337 114.554 0.068 0.000 2.904 80 T HA 0.036 4.385 4.350 -0.000 0.000 0.267 80 T C 0.544 175.132 174.700 -0.187 0.000 1.059 80 T CA 1.101 63.149 62.100 -0.086 0.000 1.137 80 T CB -0.045 68.746 68.868 -0.129 0.000 0.879 80 T HN 0.508 nan 8.240 nan 0.000 0.467 81 H N -1.067 118.038 119.070 0.057 0.000 2.748 81 H HA 0.579 5.135 4.556 -0.000 0.000 0.315 81 H C 1.359 176.728 175.328 0.068 0.000 1.429 81 H CA -0.624 55.459 56.048 0.059 0.000 1.444 81 H CB 0.272 30.078 29.762 0.073 0.000 1.827 81 H HN 0.044 nan 8.280 nan 0.000 0.754 82 G N -0.217 108.707 108.800 0.207 0.000 3.340 82 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.240 82 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.240 82 G C 0.483 175.477 174.900 0.157 0.000 1.327 82 G CA 0.193 45.375 45.100 0.136 0.000 1.170 82 G HN 0.587 nan 8.290 nan 0.000 0.520 83 D N -0.076 120.444 120.400 0.201 0.000 2.162 83 D HA -0.119 4.521 4.640 -0.000 0.000 0.252 83 D C 1.271 177.723 176.300 0.252 0.000 1.095 83 D CA 0.406 54.521 54.000 0.192 0.000 0.928 83 D CB -0.001 40.909 40.800 0.182 0.000 0.989 83 D HN 0.200 nan 8.370 nan 0.000 0.401 84 Y N -0.039 120.311 120.300 0.084 0.000 4.899 84 Y HA -0.341 4.209 4.550 -0.000 0.000 0.241 84 Y C 0.584 176.524 175.900 0.066 0.000 0.976 84 Y CA 2.100 60.241 58.100 0.068 0.000 1.952 84 Y CB -1.122 37.370 38.460 0.053 0.000 1.496 84 Y HN 0.430 nan 8.280 nan 0.000 0.545 85 D N -3.004 117.464 120.400 0.113 0.000 2.212 85 D HA 0.090 4.730 4.640 -0.000 0.000 0.311 85 D C 1.680 178.035 176.300 0.093 0.000 1.091 85 D CA 0.679 54.725 54.000 0.076 0.000 0.910 85 D CB -0.723 40.156 40.800 0.131 0.000 1.707 85 D HN 0.166 nan 8.370 nan 0.000 0.522 86 S N -0.097 115.685 115.700 0.135 0.000 2.507 86 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 86 S C 0.839 175.468 174.600 0.048 0.000 0.988 86 S CA 0.167 58.501 58.200 0.224 0.000 0.944 86 S CB -0.770 62.575 63.200 0.241 0.000 0.762 86 S HN 0.505 nan 8.310 nan 0.000 0.526 87 C N 4.490 123.768 119.300 -0.037 0.000 2.289 87 C HA 0.458 4.918 4.460 -0.000 0.000 0.340 87 C C -0.481 174.392 174.990 -0.196 0.000 1.152 87 C CA -2.365 56.561 59.018 -0.153 0.000 1.650 87 C CB 0.463 28.175 27.740 -0.046 0.000 2.203 87 C HN 0.401 nan 8.230 nan 0.000 0.511 88 P HA -0.155 nan 4.420 nan 0.000 0.217 88 P C 1.577 178.732 177.300 -0.241 0.000 1.148 88 P CA 1.688 64.641 63.100 -0.245 0.000 0.828 88 P CB 0.069 31.552 31.700 -0.363 0.000 0.783 89 V N 0.633 120.329 119.914 -0.364 0.000 2.244 89 V HA -0.241 3.879 4.120 -0.000 0.000 0.244 89 V C 3.040 179.002 176.094 -0.219 0.000 1.042 89 V CA 2.234 64.277 62.300 -0.428 0.000 1.006 89 V CB -1.807 29.299 31.823 -1.195 0.000 0.641 89 V HN 0.160 nan 8.190 nan 0.000 0.446 90 C N -0.493 118.658 119.300 -0.249 0.000 2.401 90 C HA -0.235 4.225 4.460 -0.000 0.000 0.276 90 C C 2.890 177.713 174.990 -0.279 0.000 1.233 90 C CA 1.473 60.300 59.018 -0.319 0.000 1.753 90 C CB -1.038 26.310 27.740 -0.652 0.000 2.029 90 C HN 0.595 nan 8.230 nan 0.000 0.478 91 Q N -0.140 119.542 119.800 -0.198 0.000 2.046 91 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 91 Q C 1.984 177.925 176.000 -0.098 0.000 0.975 91 Q CA 1.926 57.665 55.803 -0.107 0.000 0.836 91 Q CB -0.681 28.034 28.738 -0.039 0.000 0.896 91 Q HN 0.831 nan 8.270 nan 0.000 0.428 92 Y N -0.399 119.768 120.300 -0.223 0.000 2.274 92 Y HA -0.119 4.430 4.550 -0.000 0.000 0.290 92 Y C 1.580 177.363 175.900 -0.196 0.000 1.145 92 Y CA 1.379 59.325 58.100 -0.257 0.000 1.203 92 Y CB -0.200 38.018 38.460 -0.403 0.000 0.984 92 Y HN 0.125 nan 8.280 nan 0.000 0.533 93 I N -0.633 119.588 120.570 -0.582 0.000 2.252 93 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 93 I C 2.564 178.512 176.117 -0.281 0.000 1.102 93 I CA 1.489 62.455 61.300 -0.556 0.000 1.385 93 I CB -0.495 37.329 38.000 -0.292 0.000 1.064 93 I HN 0.223 nan 8.210 nan 0.000 0.414 94 S N 0.231 115.831 115.700 -0.165 0.000 2.362 94 S HA -0.075 4.395 4.470 -0.000 0.000 0.221 94 S C 2.001 176.560 174.600 -0.068 0.000 1.032 94 S CA 0.848 59.020 58.200 -0.047 0.000 0.973 94 S CB 0.048 63.260 63.200 0.020 0.000 0.849 94 S HN 0.217 nan 8.310 nan 0.000 0.465 95 K N 1.808 122.146 120.400 -0.103 0.000 2.113 95 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 95 K C 0.598 177.146 176.600 -0.087 0.000 1.047 95 K CA 1.302 57.542 56.287 -0.078 0.000 0.928 95 K CB -0.623 31.835 32.500 -0.070 0.000 0.716 95 K HN 0.383 nan 8.250 nan 0.000 0.446 96 N N 0.890 119.493 118.700 -0.161 0.000 2.275 96 N HA 0.026 4.766 4.740 -0.000 0.000 0.236 96 N C -0.727 174.718 175.510 -0.109 0.000 1.154 96 N CA -0.116 52.861 53.050 -0.123 0.000 0.866 96 N CB 0.596 39.000 38.487 -0.140 0.000 1.093 96 N HN -0.030 nan 8.380 nan 0.000 0.515 97 D N 0.982 121.330 120.400 -0.088 0.000 2.963 97 D HA -0.238 4.402 4.640 -0.000 0.000 0.217 97 D C 1.358 177.686 176.300 0.047 0.000 1.171 97 D CA 0.585 54.581 54.000 -0.008 0.000 0.727 97 D CB -1.055 39.756 40.800 0.018 0.000 1.048 97 D HN 0.509 nan 8.370 nan 0.000 0.404 98 L N -2.474 118.747 121.223 -0.003 0.000 2.430 98 L HA -0.364 3.976 4.340 -0.000 0.000 0.218 98 L C 2.239 179.221 176.870 0.187 0.000 1.089 98 L CA 2.149 57.032 54.840 0.072 0.000 0.817 98 L CB -1.418 40.662 42.059 0.036 0.000 0.888 98 L HN 0.250 nan 8.230 nan 0.000 0.448 99 Y N 1.101 121.426 120.300 0.042 0.000 2.365 99 Y HA -0.252 4.298 4.550 -0.000 0.000 0.287 99 Y C 2.215 178.035 175.900 -0.133 0.000 1.162 99 Y CA 1.181 59.157 58.100 -0.206 0.000 1.260 99 Y CB 0.096 38.293 38.460 -0.440 0.000 0.976 99 Y HN 0.440 nan 8.280 nan 0.000 0.548 100 N N -1.471 117.255 118.700 0.043 0.000 2.348 100 N HA 0.012 4.752 4.740 -0.000 0.000 0.183 100 N C 0.796 176.301 175.510 -0.008 0.000 1.094 100 N CA 1.127 54.151 53.050 -0.043 0.000 0.885 100 N CB 0.469 38.919 38.487 -0.061 0.000 1.065 100 N HN 0.158 nan 8.380 nan 0.000 0.472 101 T N -0.494 114.073 114.554 0.022 0.000 3.085 101 T HA 0.202 4.552 4.350 -0.000 0.000 0.264 101 T C 0.250 174.972 174.700 0.036 0.000 1.019 101 T CA -0.237 61.876 62.100 0.020 0.000 0.910 101 T CB 0.359 69.236 68.868 0.014 0.000 1.059 101 T HN 0.175 nan 8.240 nan 0.000 0.542 102 N N 1.099 119.835 118.700 0.060 0.000 3.866 102 N HA 0.024 4.764 4.740 -0.000 0.000 0.151 102 N C 0.480 176.057 175.510 0.112 0.000 1.455 102 N CA 0.007 53.100 53.050 0.071 0.000 1.007 102 N CB 0.458 38.985 38.487 0.066 0.000 1.739 102 N HN -0.112 nan 8.380 nan 0.000 0.709 103 K N 0.297 120.766 120.400 0.115 0.000 2.152 103 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 103 K C 1.397 178.088 176.600 0.152 0.000 1.048 103 K CA 2.314 58.699 56.287 0.164 0.000 0.933 103 K CB -0.147 32.439 32.500 0.142 0.000 0.721 103 K HN 0.394 nan 8.250 nan 0.000 0.447 104 T N 0.499 115.117 114.554 0.107 0.000 2.665 104 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 104 T C 1.573 176.331 174.700 0.096 0.000 1.035 104 T CA 1.830 63.985 62.100 0.091 0.000 1.151 104 T CB -0.376 68.532 68.868 0.066 0.000 0.862 104 T HN 0.424 nan 8.240 nan 0.000 0.438 105 E N 0.184 120.440 120.200 0.092 0.000 2.051 105 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 105 E C 1.885 178.531 176.600 0.077 0.000 0.991 105 E CA 1.108 57.546 56.400 0.063 0.000 0.799 105 E CB -0.534 29.209 29.700 0.072 0.000 0.748 105 E HN 0.602 nan 8.360 nan 0.000 0.449 106 Y N 0.651 120.945 120.300 -0.010 0.000 2.081 106 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 106 Y C 2.646 178.514 175.900 -0.054 0.000 1.163 106 Y CA 2.177 60.244 58.100 -0.055 0.000 1.135 106 Y CB -1.011 37.384 38.460 -0.108 0.000 0.970 106 Y HN 0.118 nan 8.280 nan 0.000 0.498 107 S N -0.295 115.574 115.700 0.281 0.000 2.380 107 S HA -0.318 4.151 4.470 -0.000 0.000 0.229 107 S C 1.899 176.552 174.600 0.089 0.000 1.043 107 S CA 2.029 60.342 58.200 0.188 0.000 1.038 107 S CB -0.354 62.936 63.200 0.149 0.000 0.872 107 S HN 0.735 nan 8.310 nan 0.000 0.456 108 Q N -0.696 119.148 119.800 0.073 0.000 2.172 108 Q HA 0.026 4.366 4.340 -0.000 0.000 0.200 108 Q C 1.175 177.246 176.000 0.117 0.000 0.964 108 Q CA 0.983 56.842 55.803 0.094 0.000 0.855 108 Q CB -0.046 28.739 28.738 0.079 0.000 0.918 108 Q HN 0.442 nan 8.270 nan 0.000 0.444 109 L N 0.668 121.893 121.223 0.003 0.000 2.808 109 L HA 0.117 4.457 4.340 -0.000 0.000 0.246 109 L C 0.201 177.077 176.870 0.010 0.000 1.153 109 L CA 0.070 54.949 54.840 0.066 0.000 0.956 109 L CB 0.106 42.118 42.059 -0.079 0.000 1.270 109 L HN 0.011 nan 8.230 nan 0.000 0.528 110 K N 1.432 121.713 120.400 -0.198 0.000 2.380 110 K HA 0.224 4.544 4.320 -0.000 0.000 0.267 110 K C -0.057 176.505 176.600 -0.064 0.000 0.990 110 K CA -0.520 55.575 56.287 -0.318 0.000 0.946 110 K CB 0.403 32.713 32.500 -0.317 0.000 0.937 110 K HN 0.140 nan 8.250 nan 0.000 0.491 111 R N 1.492 121.920 120.500 -0.119 0.000 2.438 111 R HA 0.174 4.514 4.340 -0.000 0.000 0.287 111 R C -0.766 175.426 176.300 -0.180 0.000 1.077 111 R CA -0.441 55.497 56.100 -0.270 0.000 1.034 111 R CB 0.312 30.444 30.300 -0.279 0.000 0.993 111 R HN 0.527 nan 8.270 nan 0.000 0.459 112 K N 2.100 122.375 120.400 -0.209 0.000 2.376 112 K HA 0.259 4.579 4.320 -0.000 0.000 0.257 112 K C -0.854 175.602 176.600 -0.239 0.000 0.939 112 K CA -0.665 55.517 56.287 -0.174 0.000 0.809 112 K CB 2.499 34.920 32.500 -0.131 0.000 1.121 112 K HN 0.534 nan 8.250 nan 0.000 0.425 113 T N 1.245 115.634 114.554 -0.276 0.000 2.882 113 T HA 0.258 4.608 4.350 -0.000 0.000 0.287 113 T C -0.120 174.273 174.700 -0.511 0.000 0.992 113 T CA -0.688 61.161 62.100 -0.419 0.000 1.076 113 T CB 0.918 69.472 68.868 -0.523 0.000 0.961 113 T HN 0.620 nan 8.240 nan 0.000 0.490 114 S N 1.822 117.118 115.700 -0.675 0.000 2.389 114 S HA 0.331 4.801 4.470 -0.000 0.000 0.201 114 S C -0.788 173.250 174.600 -0.937 0.000 1.422 114 S CA -0.938 56.759 58.200 -0.838 0.000 1.216 114 S CB -0.371 62.156 63.200 -1.122 0.000 1.130 114 S HN 0.554 nan 8.310 nan 0.000 0.465 115 Y N 2.143 121.978 120.300 -0.775 0.000 2.815 115 Y HA 0.015 4.565 4.550 -0.000 0.000 0.346 115 Y C 0.535 175.943 175.900 -0.820 0.000 1.267 115 Y CA 0.259 57.908 58.100 -0.753 0.000 1.604 115 Y CB 0.178 38.102 38.460 -0.893 0.000 1.218 115 Y HN 0.596 nan 8.280 nan 0.000 0.527 116 W N 3.259 124.455 121.300 -0.172 0.000 2.390 116 W HA 0.663 5.323 4.660 -0.000 0.000 0.312 116 W C -0.458 176.122 176.519 0.102 0.000 1.123 116 W CA -1.217 56.103 57.345 -0.042 0.000 1.202 116 W CB 1.634 31.077 29.460 -0.029 0.000 1.251 116 W HN 0.482 nan 8.180 nan 0.000 0.511 117 A N 3.845 126.957 122.820 0.487 0.000 2.520 117 A HA 0.459 4.779 4.320 -0.000 0.000 0.298 117 A C -0.865 176.889 177.584 0.284 0.000 1.051 117 A CA -0.852 51.392 52.037 0.346 0.000 0.690 117 A CB 1.151 20.430 19.000 0.465 0.000 1.281 117 A HN 0.570 nan 8.150 nan 0.000 0.402 118 N N 0.623 119.388 118.700 0.108 0.000 2.513 118 N HA 0.516 5.256 4.740 -0.000 0.000 0.268 118 N C 0.133 175.656 175.510 0.022 0.000 1.180 118 N CA 0.327 53.409 53.050 0.054 0.000 0.948 118 N CB 0.532 38.995 38.487 -0.039 0.000 1.083 118 N HN 0.702 nan 8.380 nan 0.000 0.455 119 I N -1.757 118.817 120.570 0.006 0.000 3.445 119 I HA 0.697 4.867 4.170 -0.000 0.000 0.303 119 I C -1.335 174.753 176.117 -0.048 0.000 1.129 119 I CA -1.185 60.054 61.300 -0.102 0.000 0.989 119 I CB 1.649 39.506 38.000 -0.238 0.000 1.314 119 I HN 0.244 nan 8.210 nan 0.000 0.488 120 L N 2.625 123.803 121.223 -0.074 0.000 2.529 120 L HA 0.460 4.800 4.340 -0.000 0.000 0.258 120 L C -1.037 175.827 176.870 -0.009 0.000 1.032 120 L CA -0.399 54.440 54.840 -0.002 0.000 0.899 120 L CB 1.180 43.238 42.059 -0.001 0.000 1.174 120 L HN 0.494 nan 8.230 nan 0.000 0.458 121 V N 5.585 125.517 119.914 0.030 0.000 2.539 121 V HA -0.033 4.087 4.120 -0.000 0.000 0.300 121 V C 1.277 177.371 176.094 -0.001 0.000 1.019 121 V CA 0.756 63.037 62.300 -0.032 0.000 1.160 121 V CB 0.923 32.712 31.823 -0.056 0.000 0.901 121 V HN 0.702 nan 8.190 nan 0.000 0.481 122 V N 4.640 124.540 119.914 -0.024 0.000 2.391 122 V HA 0.159 4.279 4.120 -0.000 0.000 0.237 122 V C 0.913 176.999 176.094 -0.013 0.000 1.046 122 V CA 1.103 63.399 62.300 -0.007 0.000 1.053 122 V CB -0.081 31.741 31.823 -0.002 0.000 0.704 122 V HN 0.697 nan 8.190 nan 0.000 0.475 123 K N 0.657 121.041 120.400 -0.026 0.000 2.375 123 K HA 0.503 4.823 4.320 -0.000 0.000 0.249 123 K C -1.501 175.071 176.600 -0.048 0.000 0.942 123 K CA -0.310 55.960 56.287 -0.029 0.000 0.806 123 K CB 2.045 34.532 32.500 -0.022 0.000 1.227 123 K HN 0.151 nan 8.250 nan 0.000 0.430 124 D N 2.888 123.261 120.400 -0.046 0.000 2.826 124 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 124 D C -1.836 174.435 176.300 -0.048 0.000 1.329 124 D CA -1.129 52.833 54.000 -0.063 0.000 0.854 124 D CB 1.066 41.812 40.800 -0.091 0.000 1.494 124 D HN 0.089 nan 8.370 nan 0.000 0.540 125 P HA -0.213 nan 4.420 nan 0.000 0.217 125 P C 1.169 178.451 177.300 -0.030 0.000 1.148 125 P CA 1.083 64.165 63.100 -0.029 0.000 0.828 125 P CB 0.629 32.315 31.700 -0.025 0.000 0.783 126 Q N -0.150 119.628 119.800 -0.038 0.000 2.424 126 Q HA 0.238 4.578 4.340 -0.000 0.000 0.204 126 Q C 0.616 176.592 176.000 -0.040 0.000 0.933 126 Q CA 0.658 56.440 55.803 -0.035 0.000 0.929 126 Q CB -0.045 28.671 28.738 -0.036 0.000 1.037 126 Q HN 0.170 nan 8.270 nan 0.000 0.511 127 A N 0.107 122.896 122.820 -0.051 0.000 3.464 127 A HA 0.321 4.641 4.320 -0.000 0.000 0.243 127 A C -2.163 175.390 177.584 -0.052 0.000 1.100 127 A CA -0.754 51.251 52.037 -0.054 0.000 0.957 127 A CB 0.441 19.393 19.000 -0.080 0.000 1.340 127 A HN 0.144 nan 8.150 nan 0.000 0.645 128 P HA -0.261 nan 4.420 nan 0.000 0.218 128 P C 0.797 178.095 177.300 -0.003 0.000 1.146 128 P CA 1.796 64.884 63.100 -0.020 0.000 0.820 128 P CB 0.002 31.694 31.700 -0.013 0.000 0.778 129 D N 0.313 120.716 120.400 0.004 0.000 2.172 129 D HA -0.205 4.434 4.640 -0.000 0.000 0.196 129 D C 1.266 177.610 176.300 0.074 0.000 0.999 129 D CA 1.000 55.021 54.000 0.034 0.000 0.856 129 D CB -1.221 39.600 40.800 0.035 0.000 0.934 129 D HN 0.228 nan 8.370 nan 0.000 0.453 130 N N 0.978 119.701 118.700 0.038 0.000 2.520 130 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 130 N C 0.373 175.968 175.510 0.142 0.000 1.068 130 N CA 0.314 53.419 53.050 0.091 0.000 0.911 130 N CB -0.219 38.120 38.487 -0.246 0.000 0.961 130 N HN 0.343 nan 8.380 nan 0.000 0.446 131 E N -0.075 120.164 120.200 0.064 0.000 2.568 131 E HA 0.116 4.466 4.350 -0.000 0.000 0.262 131 E C 1.344 177.998 176.600 0.090 0.000 0.961 131 E CA 1.097 57.528 56.400 0.052 0.000 0.945 131 E CB -0.062 29.653 29.700 0.024 0.000 0.924 131 E HN 0.359 nan 8.360 nan 0.000 0.467 132 G N 3.608 112.457 108.800 0.082 0.000 2.530 132 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.247 132 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.247 132 G C 0.228 175.204 174.900 0.128 0.000 1.067 132 G CA 0.788 45.948 45.100 0.099 0.000 0.650 132 G HN 0.452 nan 8.290 nan 0.000 0.531 133 K N 0.803 121.297 120.400 0.158 0.000 2.355 133 K HA 0.437 4.757 4.320 -0.000 0.000 0.270 133 K C 0.675 177.292 176.600 0.029 0.000 1.003 133 K CA -0.114 56.217 56.287 0.073 0.000 0.957 133 K CB 1.242 33.814 32.500 0.120 0.000 0.939 133 K HN 0.254 nan 8.250 nan 0.000 0.482 134 V N 4.470 124.219 119.914 -0.276 0.000 2.509 134 V HA 0.404 4.524 4.120 -0.000 0.000 0.284 134 V C 0.038 175.813 176.094 -0.532 0.000 1.047 134 V CA -0.227 61.932 62.300 -0.233 0.000 0.952 134 V CB 0.076 31.772 31.823 -0.213 0.000 0.988 134 V HN 0.537 nan 8.190 nan 0.000 0.469 135 F N 1.967 121.893 119.950 -0.041 0.000 3.084 135 F HA 0.776 5.303 4.527 -0.000 0.000 0.336 135 F C -0.488 175.322 175.800 0.017 0.000 1.230 135 F CA -1.299 56.693 58.000 -0.015 0.000 0.993 135 F CB 1.263 40.252 39.000 -0.017 0.000 1.496 135 F HN 0.379 nan 8.300 nan 0.000 0.522 136 K N -0.138 120.458 120.400 0.327 0.000 2.371 136 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 136 K C -2.027 174.823 176.600 0.416 0.000 0.934 136 K CA -0.664 55.803 56.287 0.302 0.000 0.798 136 K CB 1.668 34.307 32.500 0.232 0.000 1.204 136 K HN 0.692 nan 8.250 nan 0.000 0.427 137 Y N 1.220 121.698 120.300 0.297 0.000 2.346 137 Y HA 0.383 4.933 4.550 -0.000 0.000 0.332 137 Y C -0.691 175.433 175.900 0.373 0.000 0.985 137 Y CA -1.193 57.074 58.100 0.279 0.000 1.112 137 Y CB 1.782 40.335 38.460 0.155 0.000 1.170 137 Y HN 0.665 nan 8.280 nan 0.000 0.447 138 R N 7.548 128.116 120.500 0.113 0.000 2.210 138 R HA 0.253 4.593 4.340 -0.000 0.000 0.338 138 R C -1.994 174.004 176.300 -0.504 0.000 1.062 138 R CA -0.277 55.603 56.100 -0.367 0.000 0.902 138 R CB -0.006 30.135 30.300 -0.264 0.000 1.050 138 R HN 0.608 nan 8.270 nan 0.000 0.461 139 F N 1.970 121.585 119.950 -0.559 0.000 2.536 139 F HA 0.600 5.127 4.527 -0.000 0.000 0.322 139 F C 0.106 175.824 175.800 -0.136 0.000 1.144 139 F CA -1.020 56.729 58.000 -0.418 0.000 0.924 139 F CB 1.054 39.807 39.000 -0.411 0.000 1.181 139 F HN 0.452 nan 8.300 nan 0.000 0.438 140 G N 2.986 111.751 108.800 -0.059 0.000 2.486 140 G HA2 0.173 4.133 3.960 -0.000 0.000 0.272 140 G HA3 0.173 4.133 3.960 -0.000 0.000 0.272 140 G C 0.601 175.637 174.900 0.226 0.000 1.426 140 G CA -0.434 44.669 45.100 0.005 0.000 1.058 140 G HN 0.745 nan 8.290 nan 0.000 0.531 141 K N -0.132 120.402 120.400 0.224 0.000 1.977 141 K HA -0.209 4.111 4.320 -0.000 0.000 0.231 141 K C 2.405 179.163 176.600 0.263 0.000 1.040 141 K CA 2.122 58.566 56.287 0.261 0.000 1.029 141 K CB -0.609 32.005 32.500 0.189 0.000 0.737 141 K HN 0.557 nan 8.250 nan 0.000 0.446 142 K N 0.034 120.551 120.400 0.196 0.000 2.026 142 K HA -0.324 3.996 4.320 -0.000 0.000 0.225 142 K C 1.968 178.675 176.600 0.177 0.000 0.925 142 K CA 2.998 59.385 56.287 0.166 0.000 1.000 142 K CB -0.782 31.800 32.500 0.137 0.000 0.806 142 K HN 0.284 nan 8.250 nan 0.000 0.500 143 I N -0.696 120.005 120.570 0.218 0.000 2.151 143 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 143 I C 2.404 178.502 176.117 -0.031 0.000 1.080 143 I CA 1.922 63.290 61.300 0.113 0.000 1.339 143 I CB -0.497 37.534 38.000 0.052 0.000 1.039 143 I HN 0.585 nan 8.210 nan 0.000 0.409 144 W N 2.509 123.831 121.300 0.037 0.000 2.317 144 W HA -0.313 4.347 4.660 -0.000 0.000 0.318 144 W C 2.042 178.417 176.519 -0.239 0.000 1.227 144 W CA 1.975 59.241 57.345 -0.132 0.000 1.269 144 W CB -0.476 28.657 29.460 -0.545 0.000 1.155 144 W HN 0.116 nan 8.180 nan 0.000 0.484 145 D N 0.331 120.609 120.400 -0.202 0.000 2.411 145 D HA -0.152 4.488 4.640 -0.000 0.000 0.226 145 D C 1.429 177.513 176.300 -0.360 0.000 0.988 145 D CA 0.960 54.714 54.000 -0.409 0.000 0.938 145 D CB -0.187 40.623 40.800 0.017 0.000 0.883 145 D HN 0.092 nan 8.370 nan 0.000 0.525 146 K N -0.734 119.478 120.400 -0.313 0.000 2.284 146 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 146 K C 1.809 178.308 176.600 -0.170 0.000 1.048 146 K CA 0.310 56.526 56.287 -0.118 0.000 0.987 146 K CB -0.086 32.502 32.500 0.145 0.000 0.800 146 K HN 0.290 nan 8.250 nan 0.000 0.486 147 I N -0.797 119.494 120.570 -0.466 0.000 2.546 147 I HA -0.073 4.097 4.170 -0.000 0.000 0.255 147 I C 1.074 176.967 176.117 -0.374 0.000 1.163 147 I CA 1.019 62.056 61.300 -0.439 0.000 1.457 147 I CB -0.724 36.917 38.000 -0.598 0.000 1.092 147 I HN -0.115 nan 8.210 nan 0.000 0.434 148 N N 2.778 121.156 118.700 -0.537 0.000 2.002 148 N HA -0.169 4.571 4.740 -0.000 0.000 0.199 148 N C 1.456 176.836 175.510 -0.216 0.000 1.060 148 N CA 2.260 55.041 53.050 -0.447 0.000 0.867 148 N CB -0.890 37.272 38.487 -0.543 0.000 1.069 148 N HN 0.550 nan 8.380 nan 0.000 0.430 149 A N -0.221 122.508 122.820 -0.150 0.000 2.958 149 A HA 0.137 4.457 4.320 -0.000 0.000 0.247 149 A C 0.652 178.243 177.584 0.010 0.000 1.679 149 A CA 0.253 52.252 52.037 -0.063 0.000 1.345 149 A CB -0.601 18.367 19.000 -0.053 0.000 1.013 149 A HN 0.225 nan 8.150 nan 0.000 0.641 150 M N 0.757 120.373 119.600 0.027 0.000 2.687 150 M HA 0.330 4.810 4.480 -0.000 0.000 0.413 150 M C -0.249 176.094 176.300 0.073 0.000 1.216 150 M CA 0.186 55.581 55.300 0.159 0.000 0.871 150 M CB -0.495 32.260 32.600 0.259 0.000 1.481 150 M HN 0.681 nan 8.290 nan 0.000 0.521 151 I N -4.878 115.700 120.570 0.014 0.000 3.722 151 I HA 0.772 4.942 4.170 -0.000 0.000 0.285 151 I C 1.088 177.205 176.117 -0.001 0.000 1.140 151 I CA -0.684 60.617 61.300 0.000 0.000 1.178 151 I CB 0.319 38.301 38.000 -0.030 0.000 1.359 151 I HN -0.176 nan 8.210 nan 0.000 0.456 152 A N 1.194 124.011 122.820 -0.006 0.000 1.821 152 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 152 A C 1.373 178.951 177.584 -0.010 0.000 1.216 152 A CA 2.009 54.043 52.037 -0.005 0.000 0.615 152 A CB -1.535 17.462 19.000 -0.004 0.000 0.862 152 A HN 1.138 nan 8.150 nan 0.000 0.450 153 V N -1.686 118.218 119.914 -0.016 0.000 2.747 153 V HA 0.087 4.207 4.120 -0.000 0.000 0.240 153 V C -0.461 175.620 176.094 -0.022 0.000 1.001 153 V CA 1.524 63.813 62.300 -0.018 0.000 1.214 153 V CB -1.226 30.584 31.823 -0.022 0.000 1.074 153 V HN 0.511 nan 8.190 nan 0.000 0.481 154 D N 1.077 121.467 120.400 -0.017 0.000 2.058 154 D HA 0.160 4.800 4.640 -0.000 0.000 0.537 154 D C 0.282 176.574 176.300 -0.014 0.000 0.886 154 D CA 0.742 54.731 54.000 -0.018 0.000 1.044 154 D CB 0.883 41.670 40.800 -0.022 0.000 1.478 154 D HN 0.686 nan 8.370 nan 0.000 0.480 155 T N 0.484 115.031 114.554 -0.011 0.000 3.289 155 T HA 0.272 4.622 4.350 -0.000 0.000 0.370 155 T C -0.042 174.654 174.700 -0.007 0.000 1.546 155 T CA -0.744 61.350 62.100 -0.009 0.000 1.144 155 T CB 2.567 71.429 68.868 -0.010 0.000 1.379 155 T HN -0.052 nan 8.240 nan 0.000 0.478 156 E N 3.359 123.556 120.200 -0.005 0.000 3.277 156 E HA 0.490 4.840 4.350 -0.000 0.000 0.426 156 E C 2.001 178.599 176.600 -0.003 0.000 0.326 156 E CA 0.068 56.466 56.400 -0.004 0.000 2.454 156 E CB -0.173 29.525 29.700 -0.003 0.000 2.219 156 E HN 0.650 nan 8.360 nan 0.000 0.459 157 M N -0.143 119.456 119.600 -0.003 0.000 1.778 157 M HA -0.359 4.121 4.480 -0.000 0.000 0.274 157 M C 1.456 177.755 176.300 -0.002 0.000 0.477 157 M CA 3.154 58.452 55.300 -0.002 0.000 0.774 157 M CB -1.555 31.044 32.600 -0.003 0.000 1.806 157 M HN 0.510 nan 8.290 nan 0.000 0.379 158 G N 0.049 108.847 108.800 -0.003 0.000 2.887 158 G HA2 0.340 4.300 3.960 -0.000 0.000 0.211 158 G HA3 0.340 4.300 3.960 -0.000 0.000 0.211 158 G C -0.051 174.848 174.900 -0.001 0.000 1.152 158 G CA 0.904 46.003 45.100 -0.002 0.000 0.769 158 G HN 1.023 nan 8.290 nan 0.000 0.541 159 E N -1.422 118.777 120.200 -0.002 0.000 9.140 159 E HA -0.153 4.196 4.350 -0.000 0.000 0.500 159 E C -0.626 175.973 176.600 -0.001 0.000 1.410 159 E CA 0.382 56.782 56.400 -0.000 0.000 2.471 159 E CB -2.004 27.697 29.700 0.002 0.000 1.023 159 E HN 0.620 nan 8.360 nan 0.000 0.270 160 T N -3.052 111.503 114.554 0.001 0.000 2.812 160 T HA 0.739 5.089 4.350 -0.000 0.000 0.294 160 T C -2.708 171.999 174.700 0.012 0.000 1.159 160 T CA -0.817 61.285 62.100 0.003 0.000 1.008 160 T CB 1.423 70.290 68.868 -0.001 0.000 1.289 160 T HN 0.617 nan 8.240 nan 0.000 0.514 161 P HA 0.297 nan 4.420 nan 0.000 0.271 161 P C 0.652 177.976 177.300 0.041 0.000 1.244 161 P CA -0.525 62.599 63.100 0.040 0.000 0.793 161 P CB 0.505 32.243 31.700 0.065 0.000 0.984 162 V N -0.319 119.623 119.914 0.046 0.000 2.339 162 V HA 0.081 4.201 4.120 -0.000 0.000 0.234 162 V C 0.558 176.666 176.094 0.024 0.000 1.053 162 V CA 1.566 63.885 62.300 0.032 0.000 1.042 162 V CB -0.591 31.252 31.823 0.032 0.000 0.678 162 V HN 0.553 nan 8.190 nan 0.000 0.475 163 D N -2.427 117.990 120.400 0.028 0.000 2.759 163 D HA 0.745 5.385 4.640 -0.000 0.000 0.321 163 D C -1.321 174.961 176.300 -0.030 0.000 1.267 163 D CA -0.076 53.921 54.000 -0.004 0.000 0.933 163 D CB 2.584 43.385 40.800 0.002 0.000 1.431 163 D HN 0.051 nan 8.370 nan 0.000 0.504 164 V N -0.894 118.969 119.914 -0.085 0.000 3.121 164 V HA 0.420 4.540 4.120 -0.000 0.000 0.263 164 V C -0.448 175.567 176.094 -0.132 0.000 1.795 164 V CA -0.753 61.459 62.300 -0.147 0.000 0.979 164 V CB 1.809 33.408 31.823 -0.373 0.000 1.335 164 V HN 0.792 nan 8.190 nan 0.000 0.462 165 T N -0.228 114.275 114.554 -0.086 0.000 5.267 165 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 165 T C -0.301 174.420 174.700 0.035 0.000 2.220 165 T CA 0.448 62.539 62.100 -0.016 0.000 3.808 165 T CB -1.397 67.494 68.868 0.037 0.000 0.168 165 T HN 1.730 nan 8.240 nan 0.000 1.062 166 C N 1.034 120.368 119.300 0.056 0.000 2.411 166 C HA 0.744 5.204 4.460 -0.000 0.000 0.330 166 C C -1.237 173.832 174.990 0.131 0.000 1.224 166 C CA -1.987 57.097 59.018 0.111 0.000 1.770 166 C CB 1.494 29.323 27.740 0.147 0.000 2.297 166 C HN 0.130 nan 8.230 nan 0.000 0.507 167 P HA -0.077 nan 4.420 nan 0.000 0.219 167 P C 0.383 177.627 177.300 -0.095 0.000 1.144 167 P CA 1.849 64.971 63.100 0.036 0.000 0.806 167 P CB -0.023 31.726 31.700 0.082 0.000 0.771 168 W N -0.459 120.886 121.300 0.075 0.000 2.915 168 W HA 0.232 4.892 4.660 -0.000 0.000 0.276 168 W C 0.245 176.794 176.519 0.051 0.000 1.215 168 W CA 0.168 57.553 57.345 0.066 0.000 1.514 168 W CB 0.365 29.863 29.460 0.063 0.000 1.017 168 W HN -0.150 nan 8.180 nan 0.000 0.598 169 E N -0.141 120.203 120.200 0.240 0.000 2.448 169 E HA 0.526 4.876 4.350 -0.000 0.000 0.288 169 E C -0.139 176.515 176.600 0.091 0.000 0.936 169 E CA -0.302 56.189 56.400 0.152 0.000 0.809 169 E CB 1.246 31.034 29.700 0.148 0.000 1.408 169 E HN -0.010 nan 8.360 nan 0.000 0.393 170 G N 0.881 109.722 108.800 0.067 0.000 2.506 170 G HA2 0.654 4.614 3.960 -0.000 0.000 0.292 170 G HA3 0.654 4.614 3.960 -0.000 0.000 0.292 170 G C -1.328 173.594 174.900 0.037 0.000 1.425 170 G CA -0.229 44.876 45.100 0.009 0.000 0.788 170 G HN 0.456 nan 8.290 nan 0.000 0.490 171 A N -0.376 122.420 122.820 -0.040 0.000 2.247 171 A HA 0.841 5.161 4.320 -0.000 0.000 0.313 171 A C -0.409 177.292 177.584 0.196 0.000 1.109 171 A CA -0.658 51.497 52.037 0.198 0.000 0.890 171 A CB 0.892 20.455 19.000 0.939 0.000 1.239 171 A HN 0.574 nan 8.150 nan 0.000 0.506 172 N N -0.463 118.437 118.700 0.334 0.000 2.576 172 N HA 0.372 5.112 4.740 -0.000 0.000 0.269 172 N C -1.512 174.232 175.510 0.389 0.000 1.058 172 N CA -0.210 53.012 53.050 0.287 0.000 0.860 172 N CB 0.709 39.292 38.487 0.160 0.000 1.249 172 N HN 0.435 nan 8.380 nan 0.000 0.525 173 F N 1.413 121.517 119.950 0.255 0.000 2.602 173 F HA 0.013 4.540 4.527 -0.000 0.000 0.385 173 F C 0.702 176.562 175.800 0.101 0.000 1.063 173 F CA -0.135 58.003 58.000 0.230 0.000 1.233 173 F CB 0.533 39.715 39.000 0.304 0.000 1.067 173 F HN 0.170 nan 8.300 nan 0.000 0.564 174 V N 7.660 127.545 119.914 -0.049 0.000 2.174 174 V HA 0.095 4.215 4.120 -0.000 0.000 0.259 174 V C 0.235 176.282 176.094 -0.079 0.000 1.261 174 V CA -0.662 61.606 62.300 -0.052 0.000 1.137 174 V CB -0.375 31.401 31.823 -0.078 0.000 1.290 174 V HN 0.437 nan 8.190 nan 0.000 0.486 175 L N 4.517 125.747 121.223 0.011 0.000 2.700 175 L HA 0.055 4.394 4.340 -0.000 0.000 0.272 175 L C 0.521 177.400 176.870 0.014 0.000 1.176 175 L CA 0.821 55.687 54.840 0.043 0.000 0.961 175 L CB -0.451 41.651 42.059 0.072 0.000 1.249 175 L HN 0.514 nan 8.230 nan 0.000 0.487 176 K N 3.580 123.989 120.400 0.015 0.000 2.483 176 K HA 0.506 4.826 4.320 -0.000 0.000 0.256 176 K C -0.968 175.710 176.600 0.130 0.000 0.961 176 K CA -0.592 55.727 56.287 0.054 0.000 0.873 176 K CB 2.340 34.870 32.500 0.051 0.000 1.107 176 K HN 0.237 nan 8.250 nan 0.000 0.432 177 V N 3.380 123.363 119.914 0.115 0.000 2.472 177 V HA 0.332 4.452 4.120 -0.000 0.000 0.290 177 V C -0.228 175.938 176.094 0.120 0.000 1.037 177 V CA -0.682 61.703 62.300 0.142 0.000 0.908 177 V CB 1.324 33.195 31.823 0.081 0.000 0.985 177 V HN 0.636 nan 8.190 nan 0.000 0.454 178 K N 3.834 124.325 120.400 0.151 0.000 2.616 178 K HA 0.379 4.699 4.320 -0.000 0.000 0.241 178 K C -0.994 175.579 176.600 -0.046 0.000 0.961 178 K CA -0.563 55.694 56.287 -0.050 0.000 0.942 178 K CB 1.633 33.886 32.500 -0.410 0.000 1.153 178 K HN 0.447 nan 8.250 nan 0.000 0.452 179 Q N 3.381 123.162 119.800 -0.032 0.000 2.644 179 Q HA 0.266 4.606 4.340 -0.000 0.000 0.245 179 Q C -1.379 174.609 176.000 -0.021 0.000 1.064 179 Q CA -0.412 55.379 55.803 -0.019 0.000 0.860 179 Q CB 1.282 30.013 28.738 -0.011 0.000 1.145 179 Q HN 0.365 nan 8.270 nan 0.000 0.515 180 V N 2.242 122.137 119.914 -0.031 0.000 2.462 180 V HA 0.149 4.269 4.120 -0.000 0.000 0.288 180 V C 0.864 176.956 176.094 -0.004 0.000 1.020 180 V CA 0.137 62.422 62.300 -0.024 0.000 0.857 180 V CB 1.421 33.214 31.823 -0.051 0.000 1.013 180 V HN 0.828 nan 8.190 nan 0.000 0.431 181 S N 2.885 118.595 115.700 0.017 0.000 2.967 181 S HA -0.250 4.220 4.470 -0.000 0.000 0.297 181 S C 1.168 175.800 174.600 0.054 0.000 1.312 181 S CA 2.228 60.447 58.200 0.031 0.000 1.163 181 S CB -1.422 61.787 63.200 0.015 0.000 1.377 181 S HN 1.543 nan 8.310 nan 0.000 0.724 182 G N 0.650 109.490 108.800 0.067 0.000 2.568 182 G HA2 0.483 4.443 3.960 -0.000 0.000 0.212 182 G HA3 0.483 4.443 3.960 -0.000 0.000 0.212 182 G C 0.010 175.055 174.900 0.242 0.000 1.821 182 G CA 0.375 45.544 45.100 0.116 0.000 0.904 182 G HN 1.367 nan 8.290 nan 0.000 0.566 183 F N -0.004 119.969 119.950 0.038 0.000 2.770 183 F HA 0.432 4.959 4.527 -0.000 0.000 0.334 183 F C -0.047 175.790 175.800 0.063 0.000 1.116 183 F CA -0.376 57.652 58.000 0.047 0.000 1.152 183 F CB 0.463 39.492 39.000 0.048 0.000 1.418 183 F HN 0.726 nan 8.300 nan 0.000 0.618 184 S N 2.021 117.444 115.700 -0.462 0.000 3.238 184 S HA -0.263 4.207 4.470 -0.000 0.000 0.635 184 S C 0.057 174.533 174.600 -0.207 0.000 2.771 184 S CA 0.589 58.500 58.200 -0.482 0.000 2.973 184 S CB -0.751 61.884 63.200 -0.941 0.000 0.332 184 S HN 1.109 nan 8.310 nan 0.000 1.788 185 N N 0.324 118.938 118.700 -0.144 0.000 2.237 185 N HA 0.111 4.851 4.740 -0.000 0.000 0.222 185 N C -0.326 175.236 175.510 0.086 0.000 1.311 185 N CA 0.617 53.662 53.050 -0.008 0.000 0.880 185 N CB 0.052 38.541 38.487 0.004 0.000 1.106 185 N HN 0.550 nan 8.380 nan 0.000 0.435 186 Y N -0.530 119.758 120.300 -0.020 0.000 2.772 186 Y HA 0.320 4.870 4.550 -0.000 0.000 0.324 186 Y C -0.503 175.410 175.900 0.022 0.000 1.169 186 Y CA -0.851 57.248 58.100 -0.002 0.000 1.198 186 Y CB 1.060 39.517 38.460 -0.004 0.000 1.402 186 Y HN 0.583 nan 8.280 nan 0.000 0.577 187 D N 0.365 120.251 120.400 -0.857 0.000 3.060 187 D HA 0.081 4.721 4.640 -0.000 0.000 0.326 187 D C -0.351 175.556 176.300 -0.656 0.000 1.253 187 D CA -0.076 53.597 54.000 -0.546 0.000 0.737 187 D CB 0.115 40.721 40.800 -0.323 0.000 1.260 187 D HN 0.765 nan 8.370 nan 0.000 0.542 188 E N 0.541 120.450 120.200 -0.485 0.000 2.479 188 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 188 E C 0.090 176.558 176.600 -0.220 0.000 1.049 188 E CA -0.078 56.191 56.400 -0.218 0.000 0.870 188 E CB 0.408 30.190 29.700 0.137 0.000 0.944 188 E HN 0.333 nan 8.360 nan 0.000 0.492 189 S N 1.459 116.994 115.700 -0.275 0.000 2.488 189 S HA 0.158 4.628 4.470 -0.000 0.000 0.278 189 S C -0.325 173.731 174.600 -0.905 0.000 1.259 189 S CA -0.626 57.280 58.200 -0.490 0.000 1.061 189 S CB 0.671 63.652 63.200 -0.366 0.000 0.910 189 S HN 0.253 nan 8.310 nan 0.000 0.491 190 K N 2.517 122.352 120.400 -0.941 0.000 2.550 190 K HA 0.479 4.799 4.320 -0.000 0.000 0.252 190 K C -0.339 175.875 176.600 -0.643 0.000 0.943 190 K CA -1.123 54.632 56.287 -0.887 0.000 0.806 190 K CB 0.766 33.006 32.500 -0.433 0.000 1.289 190 K HN 0.507 nan 8.250 nan 0.000 0.435 191 F N 1.916 121.727 119.950 -0.232 0.000 2.640 191 F HA 0.096 4.623 4.527 -0.000 0.000 0.329 191 F C 0.612 176.417 175.800 0.008 0.000 1.224 191 F CA -0.488 57.572 58.000 0.101 0.000 1.373 191 F CB 0.051 39.294 39.000 0.405 0.000 1.129 191 F HN 0.433 nan 8.300 nan 0.000 0.610 192 L N 0.340 121.665 121.223 0.171 0.000 1.946 192 L HA 0.178 4.518 4.340 -0.000 0.000 0.213 192 L C 0.041 176.923 176.870 0.019 0.000 1.149 192 L CA 0.408 55.269 54.840 0.036 0.000 0.910 192 L CB -0.620 41.489 42.059 0.083 0.000 0.939 192 L HN 0.659 nan 8.230 nan 0.000 0.501 193 N N -1.496 117.282 118.700 0.129 0.000 2.329 193 N HA 0.250 4.990 4.740 -0.000 0.000 0.282 193 N C -1.357 174.260 175.510 0.177 0.000 1.198 193 N CA -0.681 52.441 53.050 0.120 0.000 0.790 193 N CB 1.101 39.622 38.487 0.057 0.000 1.579 193 N HN 0.049 nan 8.380 nan 0.000 0.475 194 Q N 0.766 120.669 119.800 0.170 0.000 2.275 194 Q HA 0.255 4.595 4.340 -0.000 0.000 0.293 194 Q C -1.066 174.998 176.000 0.107 0.000 1.129 194 Q CA 0.994 56.883 55.803 0.144 0.000 0.971 194 Q CB -0.218 28.590 28.738 0.117 0.000 1.098 194 Q HN 0.539 nan 8.270 nan 0.000 0.386 195 S N 1.960 117.722 115.700 0.102 0.000 2.537 195 S HA 0.787 5.257 4.470 -0.000 0.000 0.270 195 S C -0.961 173.680 174.600 0.068 0.000 1.142 195 S CA -0.418 57.830 58.200 0.079 0.000 0.870 195 S CB 1.605 64.845 63.200 0.067 0.000 1.112 195 S HN 0.810 nan 8.310 nan 0.000 0.466 196 A N 2.000 124.855 122.820 0.058 0.000 2.281 196 A HA 0.653 4.973 4.320 -0.000 0.000 0.271 196 A C -0.221 177.348 177.584 -0.025 0.000 1.196 196 A CA -0.106 51.948 52.037 0.029 0.000 0.807 196 A CB -0.070 18.948 19.000 0.029 0.000 1.138 196 A HN 0.762 nan 8.150 nan 0.000 0.506 197 I N 0.572 121.081 120.570 -0.101 0.000 2.378 197 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 197 I C -2.243 173.791 176.117 -0.139 0.000 0.992 197 I CA -2.010 59.233 61.300 -0.095 0.000 1.154 197 I CB 1.790 39.742 38.000 -0.080 0.000 1.315 197 I HN 0.350 nan 8.210 nan 0.000 0.448 198 P HA -0.056 nan 4.420 nan 0.000 0.260 198 P C -0.428 176.707 177.300 -0.274 0.000 1.185 198 P CA 0.480 63.478 63.100 -0.170 0.000 0.763 198 P CB 0.100 31.706 31.700 -0.156 0.000 0.776 199 N N 3.556 122.109 118.700 -0.245 0.000 2.525 199 N HA -0.163 4.577 4.740 -0.000 0.000 0.283 199 N C -0.056 175.350 175.510 -0.173 0.000 1.259 199 N CA 0.416 53.308 53.050 -0.263 0.000 0.689 199 N CB -0.716 37.513 38.487 -0.431 0.000 0.899 199 N HN 0.250 nan 8.380 nan 0.000 0.541 200 I N 1.037 121.503 120.570 -0.173 0.000 3.650 200 I HA -0.027 4.143 4.170 -0.000 0.000 0.261 200 I C 1.765 177.824 176.117 -0.098 0.000 1.154 200 I CA 0.780 61.965 61.300 -0.191 0.000 1.418 200 I CB -0.998 36.551 38.000 -0.751 0.000 1.539 200 I HN 0.628 nan 8.210 nan 0.000 0.449 201 D N 1.156 121.480 120.400 -0.126 0.000 2.421 201 D HA -0.234 4.406 4.640 -0.000 0.000 0.223 201 D C 0.386 176.774 176.300 0.148 0.000 0.979 201 D CA 0.611 54.725 54.000 0.190 0.000 0.959 201 D CB -0.586 40.361 40.800 0.245 0.000 0.874 201 D HN 0.261 nan 8.370 nan 0.000 0.513 202 D N 0.358 120.818 120.400 0.099 0.000 2.277 202 D HA 0.023 4.663 4.640 -0.000 0.000 0.249 202 D C 1.147 177.514 176.300 0.111 0.000 1.134 202 D CA -0.429 53.631 54.000 0.099 0.000 0.863 202 D CB 1.141 41.993 40.800 0.086 0.000 1.143 202 D HN -0.199 nan 8.370 nan 0.000 0.458 203 E N 1.816 122.065 120.200 0.081 0.000 2.085 203 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 203 E C 1.660 178.290 176.600 0.050 0.000 0.994 203 E CA 0.900 57.332 56.400 0.053 0.000 0.801 203 E CB -0.070 29.650 29.700 0.033 0.000 0.743 203 E HN 0.473 nan 8.360 nan 0.000 0.453 204 S N 0.952 116.694 115.700 0.069 0.000 2.398 204 S HA -0.188 4.282 4.470 -0.000 0.000 0.220 204 S C 1.618 176.280 174.600 0.104 0.000 1.038 204 S CA 1.225 59.471 58.200 0.076 0.000 1.080 204 S CB -0.677 62.577 63.200 0.089 0.000 1.039 204 S HN 0.281 nan 8.310 nan 0.000 0.419 205 F N 2.423 122.376 119.950 0.006 0.000 2.605 205 F HA -0.066 4.461 4.527 -0.000 0.000 0.296 205 F C 2.249 178.075 175.800 0.043 0.000 1.146 205 F CA 0.573 58.581 58.000 0.014 0.000 1.478 205 F CB -0.190 38.806 39.000 -0.006 0.000 1.107 205 F HN 0.136 nan 8.300 nan 0.000 0.600 206 Q N 1.163 120.994 119.800 0.053 0.000 1.922 206 Q HA -0.182 4.158 4.340 -0.000 0.000 0.201 206 Q C 2.393 178.337 176.000 -0.094 0.000 0.979 206 Q CA 2.283 58.085 55.803 -0.001 0.000 0.841 206 Q CB -0.415 28.319 28.738 -0.007 0.000 0.903 206 Q HN 0.583 nan 8.270 nan 0.000 0.431 207 K N -0.070 120.259 120.400 -0.119 0.000 2.116 207 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 207 K C 1.563 178.129 176.600 -0.056 0.000 1.052 207 K CA 1.322 57.536 56.287 -0.122 0.000 0.952 207 K CB -0.209 32.230 32.500 -0.103 0.000 0.729 207 K HN -0.104 nan 8.250 nan 0.000 0.446 208 E N 0.864 121.015 120.200 -0.082 0.000 2.520 208 E HA -0.009 4.341 4.350 -0.000 0.000 0.201 208 E C 1.165 177.640 176.600 -0.209 0.000 1.122 208 E CA 0.244 56.583 56.400 -0.101 0.000 0.896 208 E CB -0.059 29.603 29.700 -0.063 0.000 0.891 208 E HN 0.520 nan 8.360 nan 0.000 0.533 209 L N -1.480 119.621 121.223 -0.204 0.000 2.519 209 L HA 0.126 4.466 4.340 -0.000 0.000 0.194 209 L C 1.093 177.926 176.870 -0.062 0.000 1.072 209 L CA 0.127 54.782 54.840 -0.308 0.000 0.845 209 L CB -0.083 41.690 42.059 -0.476 0.000 1.138 209 L HN 0.065 nan 8.230 nan 0.000 0.487 210 F N 1.239 121.075 119.950 -0.191 0.000 2.269 210 F HA -0.178 4.349 4.527 -0.000 0.000 0.301 210 F C 2.398 178.135 175.800 -0.104 0.000 1.082 210 F CA 1.197 59.127 58.000 -0.116 0.000 1.360 210 F CB -0.558 38.398 39.000 -0.074 0.000 1.041 210 F HN 0.195 nan 8.300 nan 0.000 0.512 211 E N 0.863 121.109 120.200 0.077 0.000 2.012 211 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 211 E C 1.948 178.523 176.600 -0.042 0.000 1.007 211 E CA 1.702 58.105 56.400 0.005 0.000 0.816 211 E CB -0.481 29.205 29.700 -0.024 0.000 0.762 211 E HN 0.446 nan 8.360 nan 0.000 0.451 212 Q N -0.493 119.257 119.800 -0.083 0.000 2.522 212 Q HA -0.097 4.243 4.340 -0.000 0.000 0.216 212 Q C 0.047 175.974 176.000 -0.121 0.000 0.986 212 Q CA 0.402 56.132 55.803 -0.122 0.000 0.901 212 Q CB -0.347 28.291 28.738 -0.166 0.000 0.954 212 Q HN 0.365 nan 8.270 nan 0.000 0.502 213 M N 0.908 120.450 119.600 -0.097 0.000 2.146 213 M HA 0.099 4.579 4.480 -0.000 0.000 0.352 213 M C -0.140 176.122 176.300 -0.062 0.000 1.343 213 M CA -0.230 55.014 55.300 -0.094 0.000 1.115 213 M CB 1.365 33.894 32.600 -0.118 0.000 1.657 213 M HN -0.144 nan 8.290 nan 0.000 0.471 214 V N 5.142 125.022 119.914 -0.058 0.000 2.149 214 V HA 0.016 4.136 4.120 -0.000 0.000 0.245 214 V C -0.014 176.055 176.094 -0.042 0.000 1.349 214 V CA -0.029 62.240 62.300 -0.052 0.000 1.289 214 V CB -0.612 31.175 31.823 -0.060 0.000 1.401 214 V HN 0.667 nan 8.190 nan 0.000 0.501 215 D N 4.577 124.959 120.400 -0.029 0.000 2.383 215 D HA -0.052 4.588 4.640 -0.000 0.000 0.275 215 D C 1.246 177.539 176.300 -0.013 0.000 1.344 215 D CA 0.127 54.118 54.000 -0.014 0.000 0.984 215 D CB 1.223 42.028 40.800 0.007 0.000 1.104 215 D HN 0.540 nan 8.370 nan 0.000 0.524 216 L N 4.326 125.544 121.223 -0.009 0.000 2.293 216 L HA -0.447 3.893 4.340 -0.000 0.000 0.230 216 L C 2.499 179.364 176.870 -0.008 0.000 1.118 216 L CA 2.648 57.487 54.840 -0.002 0.000 0.846 216 L CB -1.319 40.764 42.059 0.040 0.000 0.923 216 L HN 0.581 nan 8.230 nan 0.000 0.452 217 S N -1.934 113.770 115.700 0.006 0.000 2.461 217 S HA -0.308 4.162 4.470 -0.000 0.000 0.246 217 S C 1.802 176.397 174.600 -0.008 0.000 1.007 217 S CA 1.567 59.772 58.200 0.008 0.000 0.976 217 S CB -0.763 62.446 63.200 0.015 0.000 0.763 217 S HN 0.729 nan 8.310 nan 0.000 0.508 218 E N 0.073 120.254 120.200 -0.031 0.000 2.347 218 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 218 E C 1.734 178.295 176.600 -0.065 0.000 1.008 218 E CA 0.830 57.203 56.400 -0.046 0.000 0.852 218 E CB -0.069 29.592 29.700 -0.065 0.000 0.783 218 E HN 0.559 nan 8.360 nan 0.000 0.505 219 M N 0.134 119.684 119.600 -0.083 0.000 2.156 219 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 219 M C 1.592 177.885 176.300 -0.012 0.000 1.067 219 M CA 1.113 56.342 55.300 -0.118 0.000 1.131 219 M CB -1.005 31.522 32.600 -0.122 0.000 1.368 219 M HN 0.021 nan 8.290 nan 0.000 0.416 220 T N -1.365 113.202 114.554 0.022 0.000 3.400 220 T HA 0.523 4.873 4.350 -0.000 0.000 0.362 220 T C -0.115 174.647 174.700 0.104 0.000 1.823 220 T CA -0.331 61.806 62.100 0.061 0.000 1.374 220 T CB 0.423 69.297 68.868 0.010 0.000 1.130 220 T HN 0.135 nan 8.240 nan 0.000 0.744 221 S N 0.692 116.464 115.700 0.120 0.000 2.611 221 S HA 0.370 4.840 4.470 -0.000 0.000 0.268 221 S C 0.050 174.666 174.600 0.027 0.000 1.156 221 S CA -0.949 57.300 58.200 0.081 0.000 0.817 221 S CB 1.246 64.462 63.200 0.026 0.000 1.122 221 S HN 0.519 nan 8.310 nan 0.000 0.466 222 K N 0.970 121.310 120.400 -0.099 0.000 2.589 222 K HA 0.032 4.352 4.320 -0.000 0.000 0.192 222 K C 0.491 177.011 176.600 -0.133 0.000 1.029 222 K CA 0.366 56.488 56.287 -0.276 0.000 1.031 222 K CB -0.114 32.183 32.500 -0.339 0.000 0.821 222 K HN 0.412 nan 8.250 nan 0.000 0.502 223 D N 2.276 122.655 120.400 -0.035 0.000 2.097 223 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 223 D C 0.486 176.808 176.300 0.036 0.000 0.989 223 D CA 1.385 55.379 54.000 -0.010 0.000 0.827 223 D CB 0.185 40.977 40.800 -0.013 0.000 0.966 223 D HN 0.369 nan 8.370 nan 0.000 0.456 224 K N -0.338 120.118 120.400 0.093 0.000 2.293 224 K HA 0.479 4.799 4.320 -0.000 0.000 0.267 224 K C -1.019 175.776 176.600 0.325 0.000 1.010 224 K CA -0.518 55.845 56.287 0.128 0.000 0.875 224 K CB 1.564 34.093 32.500 0.048 0.000 1.106 224 K HN -0.198 nan 8.250 nan 0.000 0.450 225 F N 1.229 121.160 119.950 -0.032 0.000 3.129 225 F HA 0.583 5.110 4.527 -0.000 0.000 0.326 225 F C -1.307 174.477 175.800 -0.026 0.000 1.202 225 F CA -0.777 57.206 58.000 -0.029 0.000 0.929 225 F CB 2.069 41.058 39.000 -0.018 0.000 1.473 225 F HN 0.540 nan 8.300 nan 0.000 0.512 226 K N 0.590 121.045 120.400 0.090 0.000 3.063 226 K HA 0.204 4.524 4.320 -0.000 0.000 0.367 226 K C -0.805 175.788 176.600 -0.012 0.000 1.279 226 K CA -0.116 56.198 56.287 0.044 0.000 1.008 226 K CB 0.958 33.450 32.500 -0.013 0.000 1.270 226 K HN 0.769 nan 8.250 nan 0.000 0.428 227 S N 0.968 116.729 115.700 0.103 0.000 3.107 227 S HA 0.004 4.474 4.470 -0.000 0.000 0.261 227 S C 1.011 175.711 174.600 0.167 0.000 1.484 227 S CA 0.456 58.786 58.200 0.217 0.000 1.051 227 S CB -0.101 63.235 63.200 0.226 0.000 0.874 227 S HN 0.438 nan 8.310 nan 0.000 0.522 228 F N 0.744 120.709 119.950 0.026 0.000 2.754 228 F HA 0.268 4.795 4.527 -0.000 0.000 0.297 228 F C 2.317 178.132 175.800 0.024 0.000 1.122 228 F CA -0.142 57.868 58.000 0.016 0.000 1.400 228 F CB -0.909 38.090 39.000 -0.001 0.000 1.117 228 F HN 0.589 nan 8.300 nan 0.000 0.587 229 E N 0.531 120.866 120.200 0.224 0.000 2.051 229 E HA -0.240 4.109 4.350 -0.000 0.000 0.192 229 E C 1.982 178.652 176.600 0.117 0.000 0.991 229 E CA 1.305 57.787 56.400 0.136 0.000 0.799 229 E CB -0.277 29.482 29.700 0.099 0.000 0.748 229 E HN 0.478 nan 8.360 nan 0.000 0.449 230 E N 0.822 121.092 120.200 0.117 0.000 2.160 230 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 230 E C 2.123 178.852 176.600 0.216 0.000 0.991 230 E CA 0.576 57.048 56.400 0.121 0.000 0.810 230 E CB 0.054 29.794 29.700 0.066 0.000 0.742 230 E HN 0.114 nan 8.360 nan 0.000 0.466 231 L N 1.057 122.407 121.223 0.211 0.000 2.072 231 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 231 L C 1.629 178.491 176.870 -0.013 0.000 1.079 231 L CA 1.799 56.639 54.840 -0.001 0.000 0.752 231 L CB -0.317 41.616 42.059 -0.211 0.000 0.906 231 L HN 0.071 nan 8.230 nan 0.000 0.436 232 N N -2.048 116.693 118.700 0.068 0.000 2.398 232 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 232 N C 1.333 176.926 175.510 0.138 0.000 1.122 232 N CA 0.705 53.840 53.050 0.142 0.000 0.866 232 N CB 0.283 38.849 38.487 0.131 0.000 0.970 232 N HN 0.391 nan 8.380 nan 0.000 0.462 233 T N 0.175 114.789 114.554 0.100 0.000 3.009 233 T HA 0.054 4.404 4.350 -0.000 0.000 0.258 233 T C 1.780 176.515 174.700 0.058 0.000 1.063 233 T CA 0.802 62.940 62.100 0.064 0.000 1.139 233 T CB 0.207 69.105 68.868 0.049 0.000 0.890 233 T HN 0.004 nan 8.240 nan 0.000 0.471 234 K N 0.500 120.954 120.400 0.090 0.000 2.076 234 K HA 0.062 4.382 4.320 -0.000 0.000 0.204 234 K C 1.900 178.591 176.600 0.153 0.000 1.051 234 K CA 0.822 57.166 56.287 0.095 0.000 0.949 234 K CB -0.715 31.850 32.500 0.108 0.000 0.726 234 K HN 0.432 nan 8.250 nan 0.000 0.443 235 F N 2.241 122.191 119.950 -0.000 0.000 2.098 235 F HA -0.020 4.507 4.527 -0.000 0.000 0.294 235 F C 0.472 176.257 175.800 -0.025 0.000 1.107 235 F CA 0.488 58.471 58.000 -0.030 0.000 1.234 235 F CB -0.492 38.419 39.000 -0.147 0.000 1.002 235 F HN -0.029 nan 8.300 nan 0.000 0.472 236 N N 1.731 120.388 118.700 -0.071 0.000 2.225 236 N HA -0.102 4.638 4.740 -0.000 0.000 0.257 236 N C -0.116 175.265 175.510 -0.216 0.000 1.252 236 N CA 1.117 54.052 53.050 -0.191 0.000 0.833 236 N CB 0.071 38.541 38.487 -0.028 0.000 1.068 236 N HN 0.403 nan 8.380 nan 0.000 0.468 237 Q N -0.857 118.793 119.800 -0.250 0.000 2.427 237 Q HA -0.156 4.184 4.340 -0.000 0.000 0.222 237 Q C 0.254 176.138 176.000 -0.193 0.000 0.663 237 Q CA 0.025 55.723 55.803 -0.175 0.000 1.304 237 Q CB -1.425 27.249 28.738 -0.107 0.000 1.226 237 Q HN 0.470 nan 8.270 nan 0.000 0.851 238 V N -0.014 119.713 119.914 -0.313 0.000 2.500 238 V HA -0.090 4.030 4.120 -0.000 0.000 0.243 238 V C 1.869 177.857 176.094 -0.177 0.000 1.039 238 V CA 1.717 63.870 62.300 -0.244 0.000 1.053 238 V CB -0.075 31.550 31.823 -0.330 0.000 0.695 238 V HN 0.308 nan 8.190 nan 0.000 0.463 239 L N 0.245 121.343 121.223 -0.209 0.000 2.341 239 L HA 0.256 4.596 4.340 -0.000 0.000 0.214 239 L C 1.936 178.757 176.870 -0.082 0.000 1.115 239 L CA 1.100 55.873 54.840 -0.112 0.000 0.820 239 L CB -0.500 41.506 42.059 -0.087 0.000 0.944 239 L HN 0.536 nan 8.230 nan 0.000 0.452 240 G N -0.290 108.449 108.800 -0.100 0.000 2.176 240 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.253 240 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.253 240 G C 0.411 175.277 174.900 -0.057 0.000 0.979 240 G CA 0.064 45.123 45.100 -0.069 0.000 0.641 240 G HN 0.313 nan 8.290 nan 0.000 0.530 241 T N 0.000 114.516 114.554 -0.063 0.000 3.816 241 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 241 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 241 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 241 T HN 0.000 nan 8.240 nan 0.000 0.658