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 1zjj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVAIIFDMDG VLYRGNRAIP GVRELIEFLK ERGIPFAFLT NNSTKTPEMY DATA SEQUENCE REKLLKMGID VSSSIIITSG LATRLYMSKH LDPGKIFVIG GEGLVKEMQA DATA SEQUENCE LGWGIVTLDE ARQGSWKEVK HVVVGLDPDL TYEKLKYATL AIRNGATFIG DATA SEQUENCE TNPDATLPGE EGIYPGAGSI IAALKVATNV EPIIIGKPNE PMYEVVREMF DATA SEQUENCE PGEELWMVGD RLDTDIAFAK KFGMKAIMVL TGVSSLEDIK KSEYKPDLVL DATA SEQUENCE PSVYELIDYL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 V N 1.493 121.296 119.914 -0.185 0.000 2.588 2 V HA 0.901 5.220 4.120 0.331 0.000 0.304 2 V C -1.109 174.764 176.094 -0.368 0.000 1.042 2 V CA -0.265 61.824 62.300 -0.351 0.000 0.877 2 V CB 1.669 33.126 31.823 -0.610 0.000 0.996 2 V HN 0.754 nan 8.190 nan 0.000 0.425 3 A N 6.395 128.982 122.820 -0.389 0.000 2.331 3 A HA 0.883 5.401 4.320 0.331 0.000 0.320 3 A C -0.839 176.494 177.584 -0.420 0.000 1.138 3 A CA -0.531 51.238 52.037 -0.445 0.000 0.790 3 A CB 0.889 19.500 19.000 -0.649 0.000 1.206 3 A HN 0.748 nan 8.150 nan 0.000 0.470 4 I N 3.613 123.991 120.570 -0.321 0.000 2.339 4 I HA 0.305 4.674 4.170 0.331 0.000 0.290 4 I C -0.722 175.251 176.117 -0.240 0.000 0.994 4 I CA -0.570 60.557 61.300 -0.287 0.000 1.191 4 I CB 1.340 39.145 38.000 -0.325 0.000 1.343 4 I HN 0.388 nan 8.210 nan 0.000 0.458 5 I N 6.752 127.190 120.570 -0.219 0.000 2.339 5 I HA 0.349 4.718 4.170 0.331 0.000 0.290 5 I C -0.467 175.611 176.117 -0.064 0.000 0.994 5 I CA -0.450 60.851 61.300 0.003 0.000 1.191 5 I CB 0.581 38.649 38.000 0.113 0.000 1.343 5 I HN 0.312 nan 8.210 nan 0.000 0.458 6 F N 3.637 123.739 119.950 0.254 0.000 2.458 6 F HA 0.310 5.036 4.527 0.332 0.000 0.336 6 F C 0.692 176.516 175.800 0.039 0.000 1.114 6 F CA -0.899 57.177 58.000 0.127 0.000 0.987 6 F CB 1.239 40.268 39.000 0.050 0.000 1.130 6 F HN 0.441 nan 8.300 nan 0.000 0.458 7 D N 2.396 122.885 120.400 0.148 0.000 2.358 7 D HA 0.236 5.075 4.640 0.331 0.000 0.244 7 D C 0.544 176.781 176.300 -0.106 0.000 1.163 7 D CA -0.019 53.991 54.000 0.016 0.000 0.945 7 D CB 1.012 41.803 40.800 -0.015 0.000 1.152 7 D HN 0.543 nan 8.370 nan 0.000 0.451 8 M N 0.121 119.591 119.600 -0.217 0.000 2.530 8 M HA 0.120 4.799 4.480 0.331 0.000 0.245 8 M C 0.409 176.300 176.300 -0.681 0.000 1.198 8 M CA -0.040 54.985 55.300 -0.458 0.000 1.225 8 M CB -0.209 32.168 32.600 -0.372 0.000 1.232 8 M HN 0.340 nan 8.290 nan 0.000 0.494 9 D N 0.650 120.764 120.400 -0.477 0.000 2.434 9 D HA 0.236 5.074 4.640 0.331 0.000 0.252 9 D C 0.906 177.053 176.300 -0.255 0.000 1.185 9 D CA 1.744 55.510 54.000 -0.391 0.000 0.886 9 D CB 0.629 41.394 40.800 -0.057 0.000 1.148 9 D HN 0.618 nan 8.370 nan 0.000 0.483 10 G N 1.843 110.504 108.800 -0.233 0.000 2.176 10 G HA2 -0.248 3.911 3.960 0.331 0.000 0.253 10 G HA3 -0.248 3.911 3.960 0.331 0.000 0.253 10 G C 0.797 175.619 174.900 -0.130 0.000 0.979 10 G CA 0.333 45.359 45.100 -0.124 0.000 0.641 10 G HN 0.509 nan 8.290 nan 0.000 0.530 11 V N -0.339 119.445 119.914 -0.217 0.000 3.054 11 V HA 0.334 4.653 4.120 0.331 0.000 0.227 11 V C 2.325 178.297 176.094 -0.205 0.000 1.252 11 V CA 1.233 63.442 62.300 -0.152 0.000 1.279 11 V CB -0.065 31.697 31.823 -0.102 0.000 1.118 11 V HN 0.211 nan 8.190 nan 0.000 0.504 12 L N -0.221 120.765 121.223 -0.395 0.000 2.416 12 L HA 0.221 4.760 4.340 0.331 0.000 0.216 12 L C 0.625 177.395 176.870 -0.166 0.000 1.098 12 L CA 0.698 55.318 54.840 -0.366 0.000 0.840 12 L CB 0.103 41.827 42.059 -0.558 0.000 0.981 12 L HN 0.619 nan 8.230 nan 0.000 0.462 13 Y N -2.717 117.526 120.300 -0.096 0.000 2.818 13 Y HA 0.578 5.327 4.550 0.332 0.000 0.341 13 Y C -1.139 174.736 175.900 -0.041 0.000 1.283 13 Y CA -2.298 55.766 58.100 -0.060 0.000 1.075 13 Y CB 0.772 39.202 38.460 -0.050 0.000 1.370 13 Y HN -0.241 nan 8.280 nan 0.000 0.448 14 R N 1.024 121.718 120.500 0.324 0.000 2.473 14 R HA 0.509 5.048 4.340 0.331 0.000 0.303 14 R C 0.508 176.927 176.300 0.199 0.000 1.002 14 R CA -0.303 55.919 56.100 0.203 0.000 0.884 14 R CB 1.538 31.887 30.300 0.081 0.000 1.173 14 R HN 1.284 nan 8.270 nan 0.000 0.464 15 G N 3.807 112.734 108.800 0.212 0.000 3.434 15 G HA2 -0.488 3.671 3.960 0.331 0.000 0.343 15 G HA3 -0.488 3.671 3.960 0.331 0.000 0.343 15 G C 0.473 175.354 174.900 -0.031 0.000 1.240 15 G CA 1.322 46.469 45.100 0.079 0.000 0.996 15 G HN 0.682 nan 8.290 nan 0.000 0.650 16 N N 0.648 119.320 118.700 -0.045 0.000 2.171 16 N HA 0.380 5.319 4.740 0.331 0.000 0.212 16 N C 0.357 175.812 175.510 -0.092 0.000 1.184 16 N CA 0.092 53.078 53.050 -0.107 0.000 0.888 16 N CB 0.749 39.193 38.487 -0.072 0.000 1.038 16 N HN 0.594 nan 8.380 nan 0.000 0.517 17 R N 0.627 121.109 120.500 -0.029 0.000 2.561 17 R HA 0.682 5.221 4.340 0.331 0.000 0.297 17 R C -0.804 175.532 176.300 0.060 0.000 0.969 17 R CA -0.851 55.247 56.100 -0.004 0.000 0.879 17 R CB 1.681 31.981 30.300 0.001 0.000 1.178 17 R HN 0.015 nan 8.270 nan 0.000 0.445 18 A N 3.748 126.596 122.820 0.048 0.000 2.483 18 A HA 0.182 4.701 4.320 0.331 0.000 0.238 18 A C 0.223 177.835 177.584 0.046 0.000 1.070 18 A CA -0.102 51.987 52.037 0.086 0.000 0.770 18 A CB 0.073 19.099 19.000 0.044 0.000 1.008 18 A HN 0.711 nan 8.150 nan 0.000 0.497 19 I N 3.610 124.201 120.570 0.035 0.000 2.474 19 I HA 0.200 4.569 4.170 0.331 0.000 0.287 19 I C -1.574 174.525 176.117 -0.030 0.000 1.048 19 I CA -1.773 59.527 61.300 -0.001 0.000 1.383 19 I CB 1.288 39.282 38.000 -0.011 0.000 1.412 19 I HN 0.527 nan 8.210 nan 0.000 0.531 20 P HA 0.012 nan 4.420 nan 0.000 0.264 20 P C 0.609 177.791 177.300 -0.196 0.000 1.193 20 P CA 0.536 63.562 63.100 -0.123 0.000 0.763 20 P CB 0.812 32.430 31.700 -0.137 0.000 0.810 21 G N 1.792 110.447 108.800 -0.241 0.000 2.217 21 G HA2 -0.301 3.858 3.960 0.331 0.000 0.246 21 G HA3 -0.301 3.858 3.960 0.331 0.000 0.246 21 G C 0.852 175.797 174.900 0.076 0.000 0.990 21 G CA 0.133 45.069 45.100 -0.274 0.000 0.627 21 G HN 0.384 nan 8.290 nan 0.000 0.522 22 V N 1.180 121.102 119.914 0.013 0.000 2.407 22 V HA -0.101 4.218 4.120 0.331 0.000 0.248 22 V C 2.751 178.846 176.094 0.002 0.000 1.055 22 V CA 2.727 65.026 62.300 -0.003 0.000 1.049 22 V CB -0.419 31.372 31.823 -0.053 0.000 0.662 22 V HN 0.535 nan 8.190 nan 0.000 0.455 23 R N 0.025 120.534 120.500 0.015 0.000 2.075 23 R HA -0.202 4.337 4.340 0.331 0.000 0.232 23 R C 2.403 178.740 176.300 0.061 0.000 1.126 23 R CA 1.933 58.051 56.100 0.031 0.000 0.963 23 R CB -0.199 30.116 30.300 0.025 0.000 0.858 23 R HN 0.675 nan 8.270 nan 0.000 0.435 24 E N 0.316 120.571 120.200 0.091 0.000 2.051 24 E HA -0.232 4.317 4.350 0.331 0.000 0.192 24 E C 2.025 178.723 176.600 0.164 0.000 0.991 24 E CA 1.279 57.763 56.400 0.141 0.000 0.799 24 E CB -0.108 29.716 29.700 0.207 0.000 0.748 24 E HN 0.246 nan 8.360 nan 0.000 0.449 25 L N 1.161 122.474 121.223 0.151 0.000 1.989 25 L HA -0.223 4.316 4.340 0.331 0.000 0.211 25 L C 2.205 179.128 176.870 0.088 0.000 1.071 25 L CA 1.680 56.598 54.840 0.130 0.000 0.749 25 L CB -0.557 41.553 42.059 0.084 0.000 0.890 25 L HN 0.249 nan 8.230 nan 0.000 0.431 26 I N -0.043 120.505 120.570 -0.036 0.000 2.208 26 I HA -0.271 4.098 4.170 0.331 0.000 0.245 26 I C 2.545 178.652 176.117 -0.016 0.000 1.097 26 I CA 1.502 62.713 61.300 -0.148 0.000 1.363 26 I CB -1.409 36.527 38.000 -0.107 0.000 1.051 26 I HN 0.469 nan 8.210 nan 0.000 0.413 27 E N 0.039 120.279 120.200 0.066 0.000 2.106 27 E HA -0.242 4.307 4.350 0.331 0.000 0.192 27 E C 2.172 178.841 176.600 0.114 0.000 0.984 27 E CA 1.034 57.489 56.400 0.091 0.000 0.806 27 E CB -0.309 29.450 29.700 0.099 0.000 0.750 27 E HN 0.382 nan 8.360 nan 0.000 0.458 28 F N 1.756 121.715 119.950 0.015 0.000 2.134 28 F HA -0.173 4.552 4.527 0.331 0.000 0.299 28 F C 1.911 177.725 175.800 0.024 0.000 1.097 28 F CA 1.276 59.288 58.000 0.020 0.000 1.264 28 F CB -0.144 38.867 39.000 0.019 0.000 1.001 28 F HN -0.099 nan 8.300 nan 0.000 0.479 29 L N 0.032 121.247 121.223 -0.013 0.000 2.046 29 L HA -0.244 4.295 4.340 0.331 0.000 0.208 29 L C 2.476 179.338 176.870 -0.013 0.000 1.077 29 L CA 1.625 56.430 54.840 -0.059 0.000 0.747 29 L CB -0.806 41.235 42.059 -0.030 0.000 0.896 29 L HN 0.080 nan 8.230 nan 0.000 0.432 30 K N 0.241 120.680 120.400 0.065 0.000 2.026 30 K HA -0.184 4.335 4.320 0.331 0.000 0.208 30 K C 2.000 178.589 176.600 -0.019 0.000 1.048 30 K CA 1.586 57.928 56.287 0.092 0.000 0.929 30 K CB -0.164 32.405 32.500 0.116 0.000 0.713 30 K HN 0.379 nan 8.250 nan 0.000 0.439 31 E N 0.442 120.596 120.200 -0.077 0.000 2.118 31 E HA -0.181 4.368 4.350 0.331 0.000 0.195 31 E C 1.803 178.304 176.600 -0.165 0.000 0.992 31 E CA 0.937 57.273 56.400 -0.106 0.000 0.804 31 E CB 0.008 29.638 29.700 -0.115 0.000 0.741 31 E HN 0.218 nan 8.360 nan 0.000 0.458 32 R N -0.324 120.004 120.500 -0.287 0.000 2.310 32 R HA 0.075 4.614 4.340 0.331 0.000 0.202 32 R C 1.194 177.407 176.300 -0.145 0.000 0.933 32 R CA 0.706 56.642 56.100 -0.273 0.000 1.054 32 R CB 0.333 30.347 30.300 -0.478 0.000 0.985 32 R HN 0.278 nan 8.270 nan 0.000 0.489 33 G N 2.237 110.985 108.800 -0.088 0.000 2.198 33 G HA2 -0.272 3.887 3.960 0.331 0.000 0.260 33 G HA3 -0.272 3.887 3.960 0.331 0.000 0.260 33 G C 0.135 175.018 174.900 -0.028 0.000 1.025 33 G CA 0.019 45.096 45.100 -0.039 0.000 0.769 33 G HN 0.312 nan 8.290 nan 0.000 0.507 34 I N 1.476 122.034 120.570 -0.021 0.000 2.379 34 I HA 0.206 4.575 4.170 0.331 0.000 0.290 34 I C -1.685 174.486 176.117 0.089 0.000 1.063 34 I CA -2.072 59.220 61.300 -0.013 0.000 1.351 34 I CB 1.023 39.001 38.000 -0.036 0.000 1.410 34 I HN -0.088 nan 8.210 nan 0.000 0.505 35 P HA 0.168 nan 4.420 nan 0.000 0.268 35 P C -0.973 176.278 177.300 -0.082 0.000 1.205 35 P CA 0.168 63.242 63.100 -0.042 0.000 0.771 35 P CB 0.399 32.077 31.700 -0.037 0.000 0.858 36 F N -0.157 119.695 119.950 -0.163 0.000 2.719 36 F HA 0.843 5.568 4.527 0.331 0.000 0.309 36 F C -1.806 174.010 175.800 0.025 0.000 1.138 36 F CA -1.421 56.504 58.000 -0.125 0.000 0.943 36 F CB 0.740 39.847 39.000 0.179 0.000 1.304 36 F HN 0.452 nan 8.300 nan 0.000 0.445 37 A N 1.382 124.391 122.820 0.315 0.000 2.587 37 A HA 0.833 5.352 4.320 0.331 0.000 0.293 37 A C -2.332 175.595 177.584 0.572 0.000 1.087 37 A CA -0.633 51.565 52.037 0.268 0.000 0.692 37 A CB 1.363 20.588 19.000 0.376 0.000 1.291 37 A HN 0.626 nan 8.150 nan 0.000 0.407 38 F N 0.320 120.438 119.950 0.280 0.000 2.443 38 F HA 0.715 5.439 4.527 0.328 0.000 0.335 38 F C -0.228 175.628 175.800 0.094 0.000 1.104 38 F CA -1.378 56.743 58.000 0.202 0.000 1.013 38 F CB 1.695 40.766 39.000 0.118 0.000 1.136 38 F HN 0.373 nan 8.300 nan 0.000 0.470 39 L N 2.308 123.684 121.223 0.254 0.000 2.356 39 L HA 0.693 5.232 4.340 0.331 0.000 0.277 39 L C -0.436 176.426 176.870 -0.014 0.000 0.996 39 L CA 0.017 54.918 54.840 0.101 0.000 0.822 39 L CB 2.024 44.153 42.059 0.117 0.000 1.256 39 L HN 0.653 nan 8.230 nan 0.000 0.413 40 T N 2.310 116.821 114.554 -0.073 0.000 2.952 40 T HA 0.352 4.901 4.350 0.331 0.000 0.305 40 T C 0.404 175.062 174.700 -0.070 0.000 1.064 40 T CA -0.546 61.492 62.100 -0.104 0.000 1.008 40 T CB 0.997 69.743 68.868 -0.204 0.000 1.078 40 T HN 0.596 nan 8.240 nan 0.000 0.459 41 N N 2.837 121.501 118.700 -0.060 0.000 2.515 41 N HA 0.039 4.978 4.740 0.331 0.000 0.185 41 N C 0.366 175.879 175.510 0.006 0.000 1.109 41 N CA 0.187 53.210 53.050 -0.045 0.000 0.903 41 N CB -0.320 38.133 38.487 -0.058 0.000 0.969 41 N HN 0.632 nan 8.380 nan 0.000 0.450 42 N N 0.023 118.751 118.700 0.047 0.000 2.520 42 N HA 0.046 4.984 4.740 0.331 0.000 0.273 42 N C 0.568 176.152 175.510 0.123 0.000 1.155 42 N CA 0.076 53.190 53.050 0.107 0.000 0.967 42 N CB 0.651 39.259 38.487 0.201 0.000 1.092 42 N HN -0.018 nan 8.380 nan 0.000 0.457 43 S N -0.088 115.670 115.700 0.098 0.000 2.701 43 S HA 0.016 4.685 4.470 0.331 0.000 0.242 43 S C 1.254 175.898 174.600 0.074 0.000 1.025 43 S CA 0.175 58.426 58.200 0.085 0.000 1.016 43 S CB -0.620 62.608 63.200 0.046 0.000 0.977 43 S HN 0.669 nan 8.310 nan 0.000 0.546 44 T N 0.116 114.715 114.554 0.075 0.000 2.951 44 T HA 0.196 4.745 4.350 0.331 0.000 0.268 44 T C 0.611 175.320 174.700 0.015 0.000 1.073 44 T CA 0.419 62.541 62.100 0.037 0.000 1.134 44 T CB -0.321 68.564 68.868 0.028 0.000 0.884 44 T HN 0.343 nan 8.240 nan 0.000 0.479 45 K N 1.982 122.401 120.400 0.032 0.000 2.166 45 K HA 0.482 5.000 4.320 0.331 0.000 0.245 45 K C 0.051 176.694 176.600 0.071 0.000 0.967 45 K CA -0.694 55.570 56.287 -0.039 0.000 0.863 45 K CB 1.639 33.932 32.500 -0.345 0.000 1.107 45 K HN 0.320 nan 8.250 nan 0.000 0.436 46 T N -1.758 112.815 114.554 0.033 0.000 2.899 46 T HA 0.185 4.733 4.350 0.331 0.000 0.284 46 T C -2.042 172.759 174.700 0.168 0.000 1.004 46 T CA -1.776 60.371 62.100 0.078 0.000 1.043 46 T CB 1.219 70.106 68.868 0.033 0.000 1.013 46 T HN 0.169 nan 8.240 nan 0.000 0.518 47 P HA -0.042 nan 4.420 nan 0.000 0.217 47 P C 1.241 178.651 177.300 0.183 0.000 1.150 47 P CA 0.871 64.097 63.100 0.210 0.000 0.832 47 P CB 0.074 31.840 31.700 0.109 0.000 0.787 48 E N -1.110 119.152 120.200 0.103 0.000 2.077 48 E HA -0.148 4.401 4.350 0.331 0.000 0.193 48 E C 1.983 178.620 176.600 0.062 0.000 0.989 48 E CA 1.365 57.807 56.400 0.069 0.000 0.800 48 E CB -0.931 28.790 29.700 0.035 0.000 0.746 48 E HN 0.269 nan 8.360 nan 0.000 0.452 49 M N -0.999 118.619 119.600 0.030 0.000 2.159 49 M HA -0.153 4.526 4.480 0.331 0.000 0.263 49 M C 1.713 177.983 176.300 -0.049 0.000 1.063 49 M CA 1.409 56.680 55.300 -0.049 0.000 1.110 49 M CB -0.310 32.208 32.600 -0.136 0.000 1.374 49 M HN 0.173 nan 8.290 nan 0.000 0.411 50 Y N -0.241 120.091 120.300 0.052 0.000 2.242 50 Y HA -0.243 4.507 4.550 0.333 0.000 0.291 50 Y C 2.662 178.618 175.900 0.093 0.000 1.137 50 Y CA 1.590 59.739 58.100 0.082 0.000 1.181 50 Y CB -0.275 38.264 38.460 0.131 0.000 0.989 50 Y HN 0.191 nan 8.280 nan 0.000 0.527 51 R N 0.729 121.375 120.500 0.244 0.000 2.083 51 R HA -0.187 4.351 4.340 0.331 0.000 0.237 51 R C 1.905 178.274 176.300 0.116 0.000 1.137 51 R CA 1.973 58.177 56.100 0.173 0.000 0.951 51 R CB -0.174 30.195 30.300 0.116 0.000 0.851 51 R HN 0.163 nan 8.270 nan 0.000 0.434 52 E N 0.814 121.056 120.200 0.070 0.000 2.110 52 E HA -0.215 4.334 4.350 0.331 0.000 0.193 52 E C 1.753 178.361 176.600 0.013 0.000 0.988 52 E CA 1.236 57.654 56.400 0.030 0.000 0.804 52 E CB -0.238 29.464 29.700 0.004 0.000 0.745 52 E HN 0.464 nan 8.360 nan 0.000 0.458 53 K N 0.866 121.268 120.400 0.003 0.000 2.057 53 K HA -0.106 4.413 4.320 0.331 0.000 0.207 53 K C 2.298 178.880 176.600 -0.031 0.000 1.049 53 K CA 0.857 57.114 56.287 -0.049 0.000 0.931 53 K CB -0.092 32.355 32.500 -0.089 0.000 0.714 53 K HN 0.051 nan 8.250 nan 0.000 0.440 54 L N 0.768 122.030 121.223 0.064 0.000 2.056 54 L HA -0.162 4.377 4.340 0.331 0.000 0.207 54 L C 2.503 179.419 176.870 0.077 0.000 1.078 54 L CA 0.446 55.348 54.840 0.102 0.000 0.749 54 L CB -0.369 41.831 42.059 0.234 0.000 0.901 54 L HN 0.218 nan 8.230 nan 0.000 0.433 55 L N 0.020 121.287 121.223 0.073 0.000 2.083 55 L HA -0.204 4.335 4.340 0.331 0.000 0.209 55 L C 2.456 179.342 176.870 0.027 0.000 1.083 55 L CA 1.754 56.627 54.840 0.055 0.000 0.752 55 L CB -0.475 41.613 42.059 0.049 0.000 0.899 55 L HN 0.095 nan 8.230 nan 0.000 0.433 56 K N -0.992 119.412 120.400 0.007 0.000 2.360 56 K HA -0.108 4.411 4.320 0.331 0.000 0.201 56 K C 1.667 178.259 176.600 -0.014 0.000 1.046 56 K CA 1.328 57.609 56.287 -0.010 0.000 0.945 56 K CB -0.182 32.301 32.500 -0.028 0.000 0.750 56 K HN 0.448 nan 8.250 nan 0.000 0.464 57 M N -0.846 118.749 119.600 -0.009 0.000 2.428 57 M HA 0.102 4.781 4.480 0.331 0.000 0.239 57 M C 0.709 177.016 176.300 0.013 0.000 1.121 57 M CA 0.332 55.627 55.300 -0.008 0.000 1.019 57 M CB 0.945 33.537 32.600 -0.013 0.000 1.485 57 M HN 0.312 nan 8.290 nan 0.000 0.484 58 G N 1.918 110.732 108.800 0.023 0.000 2.132 58 G HA2 -0.202 3.957 3.960 0.331 0.000 0.234 58 G HA3 -0.202 3.957 3.960 0.331 0.000 0.234 58 G C -0.025 174.905 174.900 0.049 0.000 0.989 58 G CA -0.427 44.691 45.100 0.030 0.000 0.676 58 G HN 0.475 nan 8.290 nan 0.000 0.522 59 I N 1.335 121.947 120.570 0.070 0.000 2.330 59 I HA 0.302 4.670 4.170 0.331 0.000 0.286 59 I C -0.709 175.489 176.117 0.134 0.000 1.025 59 I CA -0.647 60.718 61.300 0.108 0.000 1.197 59 I CB 1.379 39.462 38.000 0.138 0.000 1.358 59 I HN -0.015 nan 8.210 nan 0.000 0.467 60 D N 7.698 128.171 120.400 0.121 0.000 2.454 60 D HA 0.451 5.290 4.640 0.331 0.000 0.225 60 D C -0.584 175.795 176.300 0.132 0.000 1.081 60 D CA -0.135 53.932 54.000 0.112 0.000 0.864 60 D CB 1.329 42.177 40.800 0.079 0.000 1.040 60 D HN 0.354 nan 8.370 nan 0.000 0.517 61 V N 0.628 120.620 119.914 0.130 0.000 3.167 61 V HA 0.680 4.999 4.120 0.331 0.000 0.310 61 V C -0.130 175.981 176.094 0.028 0.000 1.207 61 V CA -1.012 61.341 62.300 0.089 0.000 1.059 61 V CB 1.457 33.312 31.823 0.052 0.000 1.079 61 V HN 0.352 nan 8.190 nan 0.000 0.446 62 S N 0.389 116.066 115.700 -0.040 0.000 2.565 62 S HA 0.329 4.997 4.470 0.331 0.000 0.274 62 S C 1.172 175.745 174.600 -0.045 0.000 1.309 62 S CA 0.268 58.440 58.200 -0.046 0.000 1.043 62 S CB 1.167 64.317 63.200 -0.082 0.000 0.939 62 S HN 0.957 nan 8.310 nan 0.000 0.504 63 S N 2.946 118.641 115.700 -0.009 0.000 2.442 63 S HA -0.100 4.569 4.470 0.331 0.000 0.236 63 S C 2.031 176.620 174.600 -0.018 0.000 1.007 63 S CA 1.238 59.447 58.200 0.014 0.000 0.965 63 S CB -0.388 62.829 63.200 0.029 0.000 0.773 63 S HN 0.934 nan 8.310 nan 0.000 0.504 64 S N 1.812 117.480 115.700 -0.053 0.000 2.507 64 S HA -0.065 4.603 4.470 0.331 0.000 0.235 64 S C 1.407 175.947 174.600 -0.099 0.000 0.988 64 S CA 0.732 58.887 58.200 -0.075 0.000 0.944 64 S CB -0.691 62.455 63.200 -0.091 0.000 0.762 64 S HN 0.644 nan 8.310 nan 0.000 0.526 65 I N -1.859 118.638 120.570 -0.122 0.000 3.976 65 I HA 0.512 4.881 4.170 0.331 0.000 0.337 65 I C -0.080 175.997 176.117 -0.067 0.000 1.359 65 I CA -0.735 60.484 61.300 -0.135 0.000 1.098 65 I CB -0.185 37.635 38.000 -0.299 0.000 1.027 65 I HN 0.098 nan 8.210 nan 0.000 0.394 66 I N 2.999 123.557 120.570 -0.019 0.000 2.291 66 I HA 0.329 4.698 4.170 0.331 0.000 0.290 66 I C -0.592 175.551 176.117 0.043 0.000 1.050 66 I CA -0.253 61.083 61.300 0.059 0.000 1.245 66 I CB 0.716 38.777 38.000 0.101 0.000 1.405 66 I HN 0.040 nan 8.210 nan 0.000 0.478 67 I N 6.443 127.046 120.570 0.054 0.000 2.307 67 I HA 0.195 4.564 4.170 0.331 0.000 0.289 67 I C 0.814 176.934 176.117 0.005 0.000 1.021 67 I CA -0.277 61.042 61.300 0.032 0.000 1.224 67 I CB 1.188 39.220 38.000 0.052 0.000 1.376 67 I HN 0.545 nan 8.210 nan 0.000 0.470 68 T N 0.722 115.280 114.554 0.007 0.000 2.881 68 T HA 0.192 4.741 4.350 0.331 0.000 0.278 68 T C 1.278 175.982 174.700 0.007 0.000 0.982 68 T CA -0.293 61.812 62.100 0.009 0.000 0.989 68 T CB 1.587 70.501 68.868 0.078 0.000 1.058 68 T HN 0.597 nan 8.240 nan 0.000 0.529 69 S N 0.087 115.790 115.700 0.004 0.000 2.423 69 S HA 0.033 4.702 4.470 0.331 0.000 0.231 69 S C 2.220 176.819 174.600 -0.001 0.000 1.014 69 S CA 0.729 58.923 58.200 -0.010 0.000 0.965 69 S CB -1.251 61.939 63.200 -0.016 0.000 0.785 69 S HN 1.014 nan 8.310 nan 0.000 0.495 70 G N 1.793 110.602 108.800 0.014 0.000 2.402 70 G HA2 -0.017 4.142 3.960 0.331 0.000 0.216 70 G HA3 -0.017 4.142 3.960 0.331 0.000 0.216 70 G C 1.358 176.254 174.900 -0.008 0.000 1.162 70 G CA 0.676 45.779 45.100 0.006 0.000 0.777 70 G HN 0.465 nan 8.290 nan 0.000 0.539 71 L N 0.568 121.791 121.223 -0.000 0.000 2.017 71 L HA -0.009 4.530 4.340 0.331 0.000 0.208 71 L C 3.235 180.096 176.870 -0.015 0.000 1.073 71 L CA 1.495 56.327 54.840 -0.013 0.000 0.745 71 L CB -0.271 41.786 42.059 -0.003 0.000 0.894 71 L HN 0.299 nan 8.230 nan 0.000 0.432 72 A N -1.015 121.804 122.820 -0.002 0.000 1.933 72 A HA -0.207 4.312 4.320 0.331 0.000 0.218 72 A C 2.188 179.793 177.584 0.035 0.000 1.175 72 A CA 2.243 54.287 52.037 0.013 0.000 0.628 72 A CB -0.925 18.079 19.000 0.008 0.000 0.814 72 A HN 0.496 nan 8.150 nan 0.000 0.444 73 T N -0.740 113.822 114.554 0.013 0.000 2.777 73 T HA -0.139 4.409 4.350 0.331 0.000 0.266 73 T C 2.047 176.764 174.700 0.027 0.000 1.040 73 T CA 1.529 63.645 62.100 0.028 0.000 1.141 73 T CB -0.220 68.646 68.868 -0.002 0.000 0.868 73 T HN 0.644 nan 8.240 nan 0.000 0.444 74 R N 0.829 121.303 120.500 -0.044 0.000 2.073 74 R HA -0.007 4.532 4.340 0.331 0.000 0.234 74 R C 2.324 178.559 176.300 -0.108 0.000 1.134 74 R CA 1.292 57.314 56.100 -0.131 0.000 0.952 74 R CB -0.502 29.714 30.300 -0.141 0.000 0.850 74 R HN 0.344 nan 8.270 nan 0.000 0.433 75 L N -0.278 120.916 121.223 -0.047 0.000 2.083 75 L HA -0.188 4.351 4.340 0.331 0.000 0.209 75 L C 2.464 179.327 176.870 -0.012 0.000 1.083 75 L CA 1.384 56.198 54.840 -0.044 0.000 0.752 75 L CB -0.638 41.402 42.059 -0.033 0.000 0.899 75 L HN 0.310 nan 8.230 nan 0.000 0.433 76 Y N 0.519 120.795 120.300 -0.040 0.000 2.200 76 Y HA -0.235 4.374 4.550 0.099 0.000 0.290 76 Y C 2.578 178.503 175.900 0.040 0.000 1.137 76 Y CA 1.537 59.662 58.100 0.042 0.000 1.163 76 Y CB -0.115 38.395 38.460 0.084 0.000 0.988 76 Y HN 0.013 nan 8.280 nan 0.000 0.518 77 M N -0.633 119.008 119.600 0.067 0.000 2.086 77 M HA -0.236 4.443 4.480 0.331 0.000 0.261 77 M C 2.282 178.609 176.300 0.045 0.000 1.067 77 M CA 1.988 57.288 55.300 0.000 0.000 1.116 77 M CB -0.358 32.143 32.600 -0.166 0.000 1.348 77 M HN 0.160 nan 8.290 nan 0.000 0.407 78 S N 0.103 115.770 115.700 -0.056 0.000 2.382 78 S HA -0.135 4.534 4.470 0.331 0.000 0.228 78 S C 1.888 176.473 174.600 -0.026 0.000 1.027 78 S CA 1.216 59.455 58.200 0.066 0.000 0.991 78 S CB -0.221 62.957 63.200 -0.037 0.000 0.823 78 S HN 0.370 nan 8.310 nan 0.000 0.469 79 K N -0.092 120.180 120.400 -0.213 0.000 2.076 79 K HA -0.023 4.495 4.320 0.331 0.000 0.204 79 K C 1.492 177.761 176.600 -0.552 0.000 1.051 79 K CA 1.008 57.041 56.287 -0.423 0.000 0.949 79 K CB 0.022 32.149 32.500 -0.621 0.000 0.726 79 K HN 0.406 nan 8.250 nan 0.000 0.443 80 H N -1.037 117.851 119.070 -0.303 0.000 2.874 80 H HA 0.232 4.929 4.556 0.234 0.000 0.264 80 H C 0.130 175.350 175.328 -0.180 0.000 1.007 80 H CA 0.054 55.913 56.048 -0.316 0.000 1.207 80 H CB 0.644 30.036 29.762 -0.617 0.000 1.487 80 H HN 0.036 nan 8.280 nan 0.000 0.505 81 L N 1.070 122.290 121.223 -0.005 0.000 2.322 81 L HA 0.319 4.858 4.340 0.331 0.000 0.269 81 L C -0.169 176.710 176.870 0.016 0.000 1.012 81 L CA -1.026 53.856 54.840 0.070 0.000 0.815 81 L CB 1.774 43.891 42.059 0.095 0.000 1.295 81 L HN -0.136 nan 8.230 nan 0.000 0.438 82 D N 1.628 122.018 120.400 -0.017 0.000 2.277 82 D HA 0.257 5.096 4.640 0.331 0.000 0.249 82 D C -2.280 173.761 176.300 -0.432 0.000 1.134 82 D CA -1.135 52.771 54.000 -0.157 0.000 0.863 82 D CB 1.211 41.969 40.800 -0.070 0.000 1.143 82 D HN 0.145 nan 8.370 nan 0.000 0.458 83 P HA 0.187 nan 4.420 nan 0.000 0.263 83 P C -0.076 176.775 177.300 -0.748 0.000 1.175 83 P CA 0.271 62.302 63.100 -1.782 0.000 0.761 83 P CB 0.626 31.507 31.700 -1.364 0.000 0.794 84 G N 1.313 109.866 108.800 -0.412 0.000 2.547 84 G HA2 0.291 4.450 3.960 0.331 0.000 0.291 84 G HA3 0.291 4.450 3.960 0.331 0.000 0.291 84 G C -1.429 173.647 174.900 0.294 0.000 1.471 84 G CA -0.850 44.251 45.100 0.000 0.000 0.798 84 G HN 0.263 nan 8.290 nan 0.000 0.504 85 K N -0.124 120.381 120.400 0.176 0.000 2.414 85 K HA 0.304 4.822 4.320 0.331 0.000 0.272 85 K C -0.230 176.545 176.600 0.293 0.000 0.993 85 K CA 0.391 56.813 56.287 0.225 0.000 0.964 85 K CB 0.859 33.435 32.500 0.126 0.000 0.925 85 K HN 0.319 nan 8.250 nan 0.000 0.487 86 I N 2.309 123.061 120.570 0.304 0.000 2.530 86 I HA 0.297 4.666 4.170 0.331 0.000 0.297 86 I C -0.678 175.610 176.117 0.285 0.000 1.011 86 I CA -0.950 60.537 61.300 0.312 0.000 1.107 86 I CB 1.156 39.311 38.000 0.259 0.000 1.285 86 I HN 0.402 nan 8.210 nan 0.000 0.436 87 F N 6.571 126.607 119.950 0.144 0.000 2.467 87 F HA 0.670 5.395 4.527 0.330 0.000 0.336 87 F C -0.868 174.996 175.800 0.107 0.000 1.123 87 F CA -0.659 57.407 58.000 0.110 0.000 0.964 87 F CB 1.258 40.325 39.000 0.111 0.000 1.136 87 F HN 0.050 nan 8.300 nan 0.000 0.447 88 V N 7.457 127.050 119.914 -0.535 0.000 2.513 88 V HA 0.464 4.783 4.120 0.331 0.000 0.299 88 V C -0.147 175.657 176.094 -0.482 0.000 1.035 88 V CA -0.785 61.302 62.300 -0.356 0.000 0.889 88 V CB 1.857 33.569 31.823 -0.184 0.000 0.988 88 V HN 0.623 nan 8.190 nan 0.000 0.440 89 I N 3.842 124.283 120.570 -0.214 0.000 2.420 89 I HA 0.787 5.156 4.170 0.331 0.000 0.282 89 I C 0.473 176.561 176.117 -0.047 0.000 1.019 89 I CA 0.085 61.312 61.300 -0.122 0.000 1.130 89 I CB 1.460 39.456 38.000 -0.005 0.000 1.262 89 I HN 0.887 nan 8.210 nan 0.000 0.454 90 G N 3.614 112.385 108.800 -0.049 0.000 2.315 90 G HA2 0.425 4.583 3.960 0.331 0.000 0.294 90 G HA3 0.425 4.583 3.960 0.331 0.000 0.294 90 G C -0.856 174.033 174.900 -0.018 0.000 1.300 90 G CA -0.251 44.839 45.100 -0.016 0.000 0.843 90 G HN 0.691 nan 8.290 nan 0.000 0.527 91 G N -1.329 107.470 108.800 -0.002 0.000 2.525 91 G HA2 0.480 4.639 3.960 0.331 0.000 0.287 91 G HA3 0.480 4.639 3.960 0.331 0.000 0.287 91 G C 0.828 175.722 174.900 -0.009 0.000 1.350 91 G CA 0.773 45.871 45.100 -0.003 0.000 1.039 91 G HN 0.821 nan 8.290 nan 0.000 0.513 92 E N -0.667 119.527 120.200 -0.010 0.000 2.086 92 E HA -0.176 4.373 4.350 0.331 0.000 0.200 92 E C 2.475 179.071 176.600 -0.007 0.000 1.012 92 E CA 1.610 58.003 56.400 -0.012 0.000 0.812 92 E CB -0.645 29.047 29.700 -0.014 0.000 0.743 92 E HN 0.514 nan 8.360 nan 0.000 0.453 93 G N 1.463 110.265 108.800 0.002 0.000 2.514 93 G HA2 -0.311 3.848 3.960 0.331 0.000 0.217 93 G HA3 -0.311 3.848 3.960 0.331 0.000 0.217 93 G C 1.505 176.412 174.900 0.011 0.000 1.198 93 G CA 1.111 46.222 45.100 0.019 0.000 0.780 93 G HN 0.331 nan 8.290 nan 0.000 0.565 94 L N 0.674 121.902 121.223 0.007 0.000 2.046 94 L HA 0.015 4.554 4.340 0.331 0.000 0.208 94 L C 2.978 179.834 176.870 -0.023 0.000 1.077 94 L CA 1.362 56.199 54.840 -0.005 0.000 0.747 94 L CB -0.498 41.559 42.059 -0.003 0.000 0.896 94 L HN 0.095 nan 8.230 nan 0.000 0.432 95 V N 0.002 119.900 119.914 -0.027 0.000 2.332 95 V HA -0.303 4.016 4.120 0.331 0.000 0.248 95 V C 2.663 178.739 176.094 -0.031 0.000 1.055 95 V CA 1.902 64.180 62.300 -0.035 0.000 1.038 95 V CB -0.787 31.015 31.823 -0.035 0.000 0.651 95 V HN 0.450 nan 8.190 nan 0.000 0.450 96 K N -0.368 120.017 120.400 -0.024 0.000 2.057 96 K HA -0.163 4.356 4.320 0.331 0.000 0.207 96 K C 2.144 178.722 176.600 -0.037 0.000 1.049 96 K CA 1.185 57.458 56.287 -0.024 0.000 0.931 96 K CB -0.298 32.193 32.500 -0.014 0.000 0.714 96 K HN 0.448 nan 8.250 nan 0.000 0.440 97 E N 0.536 120.713 120.200 -0.039 0.000 2.106 97 E HA -0.090 4.459 4.350 0.331 0.000 0.192 97 E C 1.993 178.533 176.600 -0.100 0.000 0.984 97 E CA 0.892 57.255 56.400 -0.061 0.000 0.806 97 E CB -0.110 29.561 29.700 -0.049 0.000 0.750 97 E HN 0.218 nan 8.360 nan 0.000 0.458 98 M N 0.589 120.136 119.600 -0.088 0.000 2.229 98 M HA -0.096 4.582 4.480 0.331 0.000 0.264 98 M C 2.028 178.263 176.300 -0.108 0.000 1.063 98 M CA 1.178 56.409 55.300 -0.114 0.000 1.114 98 M CB -0.781 31.781 32.600 -0.063 0.000 1.387 98 M HN 0.037 nan 8.290 nan 0.000 0.420 99 Q N -0.045 119.715 119.800 -0.066 0.000 2.050 99 Q HA -0.022 4.517 4.340 0.331 0.000 0.202 99 Q C 2.184 178.148 176.000 -0.061 0.000 0.980 99 Q CA 1.826 57.604 55.803 -0.042 0.000 0.840 99 Q CB -0.571 28.153 28.738 -0.024 0.000 0.898 99 Q HN 0.552 nan 8.270 nan 0.000 0.424 100 A N 0.795 123.570 122.820 -0.076 0.000 2.084 100 A HA -0.157 4.362 4.320 0.331 0.000 0.221 100 A C 2.155 179.664 177.584 -0.125 0.000 1.161 100 A CA 0.927 52.916 52.037 -0.081 0.000 0.653 100 A CB -0.674 18.279 19.000 -0.077 0.000 0.802 100 A HN 0.325 nan 8.150 nan 0.000 0.457 101 L N -1.572 119.519 121.223 -0.221 0.000 2.141 101 L HA -0.016 4.522 4.340 0.331 0.000 0.209 101 L C 2.001 178.758 176.870 -0.189 0.000 1.094 101 L CA 0.930 55.523 54.840 -0.411 0.000 0.763 101 L CB -0.443 41.084 42.059 -0.885 0.000 0.908 101 L HN 0.616 nan 8.230 nan 0.000 0.437 102 G N -1.844 106.929 108.800 -0.045 0.000 2.155 102 G HA2 -0.267 3.891 3.960 0.331 0.000 0.257 102 G HA3 -0.267 3.891 3.960 0.331 0.000 0.257 102 G C 0.312 175.383 174.900 0.286 0.000 0.983 102 G CA 0.357 45.519 45.100 0.104 0.000 0.676 102 G HN 0.334 nan 8.290 nan 0.000 0.528 103 W N 0.358 121.677 121.300 0.032 0.000 2.770 103 W HA 0.467 5.318 4.660 0.319 0.000 0.256 103 W C 1.500 178.051 176.519 0.053 0.000 1.291 103 W CA 0.812 58.186 57.345 0.049 0.000 1.396 103 W CB -0.470 29.035 29.460 0.075 0.000 1.114 103 W HN 1.446 nan 8.180 nan 0.000 0.637 104 G N 0.890 109.846 108.800 0.259 0.000 3.355 104 G HA2 -0.117 4.042 3.960 0.331 0.000 0.686 104 G HA3 -0.117 4.042 3.960 0.331 0.000 0.686 104 G C -1.130 173.868 174.900 0.165 0.000 1.097 104 G CA -1.084 44.117 45.100 0.168 0.000 0.881 104 G HN -0.014 nan 8.290 nan 0.000 0.550 105 I N 1.948 122.587 120.570 0.115 0.000 2.354 105 I HA 0.384 4.753 4.170 0.331 0.000 0.292 105 I C 0.676 176.861 176.117 0.113 0.000 0.989 105 I CA -1.186 60.180 61.300 0.111 0.000 1.188 105 I CB 1.940 39.977 38.000 0.061 0.000 1.342 105 I HN 0.326 nan 8.210 nan 0.000 0.457 106 V N 5.682 125.693 119.914 0.162 0.000 2.408 106 V HA 0.153 4.472 4.120 0.331 0.000 0.267 106 V C 0.737 176.961 176.094 0.216 0.000 1.047 106 V CA -0.396 62.010 62.300 0.175 0.000 0.937 106 V CB 0.967 32.916 31.823 0.211 0.000 0.999 106 V HN 0.879 nan 8.190 nan 0.000 0.472 107 T N 2.747 117.383 114.554 0.136 0.000 2.788 107 T HA 0.425 4.974 4.350 0.331 0.000 0.280 107 T C 1.254 176.058 174.700 0.173 0.000 0.984 107 T CA -0.602 61.573 62.100 0.125 0.000 0.972 107 T CB 0.908 69.818 68.868 0.070 0.000 1.039 107 T HN 0.291 nan 8.240 nan 0.000 0.530 108 L N 0.130 121.462 121.223 0.181 0.000 2.083 108 L HA -0.046 4.493 4.340 0.331 0.000 0.209 108 L C 2.634 179.547 176.870 0.072 0.000 1.083 108 L CA 1.922 56.876 54.840 0.189 0.000 0.752 108 L CB -0.638 41.550 42.059 0.216 0.000 0.899 108 L HN 0.883 nan 8.230 nan 0.000 0.433 109 D N -0.068 120.371 120.400 0.065 0.000 2.117 109 D HA -0.218 4.621 4.640 0.331 0.000 0.197 109 D C 1.987 178.291 176.300 0.006 0.000 0.987 109 D CA 1.343 55.367 54.000 0.040 0.000 0.829 109 D CB 0.161 40.985 40.800 0.039 0.000 0.961 109 D HN 0.315 nan 8.370 nan 0.000 0.460 110 E N -0.078 120.124 120.200 0.004 0.000 2.072 110 E HA -0.103 4.446 4.350 0.331 0.000 0.191 110 E C 2.213 178.764 176.600 -0.082 0.000 0.985 110 E CA 0.853 57.241 56.400 -0.020 0.000 0.801 110 E CB -0.187 29.517 29.700 0.006 0.000 0.750 110 E HN 0.387 nan 8.360 nan 0.000 0.452 111 A N 1.533 124.267 122.820 -0.144 0.000 1.972 111 A HA -0.185 4.333 4.320 0.331 0.000 0.219 111 A C 2.006 179.310 177.584 -0.466 0.000 1.169 111 A CA 1.166 52.964 52.037 -0.398 0.000 0.635 111 A CB -0.385 18.164 19.000 -0.751 0.000 0.810 111 A HN 0.081 nan 8.150 nan 0.000 0.446 112 R N -0.677 119.673 120.500 -0.250 0.000 2.189 112 R HA -0.061 4.478 4.340 0.331 0.000 0.223 112 R C 1.493 177.819 176.300 0.044 0.000 1.092 112 R CA 1.057 57.151 56.100 -0.009 0.000 0.989 112 R CB -0.056 30.290 30.300 0.078 0.000 0.876 112 R HN 0.506 nan 8.270 nan 0.000 0.457 113 Q N -0.868 118.925 119.800 -0.011 0.000 2.425 113 Q HA 0.124 4.663 4.340 0.331 0.000 0.204 113 Q C 1.126 177.107 176.000 -0.031 0.000 0.933 113 Q CA 0.910 56.709 55.803 -0.006 0.000 0.939 113 Q CB 1.227 29.950 28.738 -0.025 0.000 1.044 113 Q HN 0.540 nan 8.270 nan 0.000 0.513 114 G N 0.010 108.782 108.800 -0.048 0.000 2.184 114 G HA2 -0.218 3.941 3.960 0.331 0.000 0.206 114 G HA3 -0.218 3.941 3.960 0.331 0.000 0.206 114 G C 0.862 175.471 174.900 -0.485 0.000 0.995 114 G CA 0.377 45.355 45.100 -0.203 0.000 0.651 114 G HN 0.242 nan 8.290 nan 0.000 0.511 115 S N 0.719 116.256 115.700 -0.273 0.000 2.595 115 S HA -0.001 4.668 4.470 0.331 0.000 0.235 115 S C 1.898 176.365 174.600 -0.220 0.000 0.974 115 S CA 0.973 59.031 58.200 -0.238 0.000 0.942 115 S CB -0.561 62.571 63.200 -0.114 0.000 0.766 115 S HN 0.791 nan 8.310 nan 0.000 0.536 116 W N 1.890 123.062 121.300 -0.214 0.000 2.465 116 W HA 0.044 4.901 4.660 0.329 0.000 0.268 116 W C 0.804 177.250 176.519 -0.121 0.000 1.242 116 W CA 0.322 57.530 57.345 -0.229 0.000 1.248 116 W CB -0.634 28.671 29.460 -0.259 0.000 1.118 116 W HN 0.268 nan 8.180 nan 0.000 0.587 117 K N 1.107 121.068 120.400 -0.731 0.000 2.365 117 K HA -0.073 4.446 4.320 0.331 0.000 0.199 117 K C 1.337 177.779 176.600 -0.263 0.000 1.045 117 K CA 1.184 57.095 56.287 -0.627 0.000 0.962 117 K CB -0.101 31.864 32.500 -0.891 0.000 0.759 117 K HN 0.307 nan 8.250 nan 0.000 0.469 118 E N 0.781 120.860 120.200 -0.201 0.000 2.474 118 E HA 0.037 4.586 4.350 0.331 0.000 0.195 118 E C -0.286 176.289 176.600 -0.042 0.000 1.039 118 E CA -0.124 56.209 56.400 -0.112 0.000 0.881 118 E CB 0.594 30.233 29.700 -0.103 0.000 0.970 118 E HN -0.070 nan 8.360 nan 0.000 0.486 119 V N 2.625 122.537 119.914 -0.002 0.000 2.521 119 V HA -0.019 4.300 4.120 0.331 0.000 0.286 119 V C 1.118 177.212 176.094 -0.000 0.000 1.034 119 V CA 0.369 62.704 62.300 0.059 0.000 1.045 119 V CB 1.079 32.977 31.823 0.125 0.000 0.974 119 V HN 0.110 nan 8.190 nan 0.000 0.480 120 K N 2.701 123.061 120.400 -0.067 0.000 2.348 120 K HA 0.219 4.738 4.320 0.331 0.000 0.194 120 K C 0.288 176.540 176.600 -0.581 0.000 1.052 120 K CA 0.576 56.660 56.287 -0.339 0.000 1.004 120 K CB 0.282 32.500 32.500 -0.470 0.000 0.873 120 K HN 0.684 nan 8.250 nan 0.000 0.523 121 H N -0.427 118.772 119.070 0.214 0.000 2.877 121 H HA 0.322 5.081 4.556 0.339 0.000 0.347 121 H C -0.993 174.490 175.328 0.257 0.000 1.042 121 H CA -0.733 55.465 56.048 0.251 0.000 1.276 121 H CB 1.964 31.917 29.762 0.318 0.000 1.681 121 H HN -0.331 nan 8.280 nan 0.000 0.521 122 V N 3.894 124.028 119.914 0.367 0.000 2.384 122 V HA 0.252 4.571 4.120 0.331 0.000 0.287 122 V C 0.069 176.353 176.094 0.318 0.000 1.020 122 V CA -0.727 61.776 62.300 0.340 0.000 0.850 122 V CB 1.850 33.838 31.823 0.274 0.000 0.987 122 V HN 0.445 nan 8.190 nan 0.000 0.436 123 V N 5.923 125.981 119.914 0.240 0.000 2.417 123 V HA 0.518 4.837 4.120 0.331 0.000 0.291 123 V C -0.281 175.895 176.094 0.138 0.000 1.024 123 V CA -0.534 61.871 62.300 0.174 0.000 0.861 123 V CB 1.943 33.828 31.823 0.105 0.000 0.985 123 V HN 0.603 nan 8.190 nan 0.000 0.436 124 V N 4.328 124.338 119.914 0.160 0.000 2.407 124 V HA 0.878 5.197 4.120 0.331 0.000 0.291 124 V C 0.545 176.692 176.094 0.088 0.000 1.018 124 V CA -0.054 62.330 62.300 0.140 0.000 0.842 124 V CB 1.317 33.285 31.823 0.242 0.000 0.996 124 V HN 0.974 nan 8.190 nan 0.000 0.426 125 G N 2.795 111.629 108.800 0.057 0.000 3.140 125 G HA2 0.631 4.790 3.960 0.331 0.000 0.271 125 G HA3 0.631 4.790 3.960 0.331 0.000 0.271 125 G C -1.127 173.800 174.900 0.045 0.000 1.370 125 G CA -1.082 44.044 45.100 0.043 0.000 1.014 125 G HN 0.626 nan 8.290 nan 0.000 0.541 126 L N 0.627 121.877 121.223 0.045 0.000 2.513 126 L HA 0.451 4.990 4.340 0.331 0.000 0.272 126 L C -0.807 176.089 176.870 0.042 0.000 1.187 126 L CA -0.206 54.664 54.840 0.050 0.000 0.895 126 L CB 0.754 42.847 42.059 0.058 0.000 1.147 126 L HN 0.390 nan 8.230 nan 0.000 0.483 127 D N 6.194 126.619 120.400 0.042 0.000 2.389 127 D HA 0.414 5.252 4.640 0.331 0.000 0.256 127 D C -2.115 174.206 176.300 0.035 0.000 1.239 127 D CA -1.821 52.197 54.000 0.031 0.000 0.925 127 D CB 1.726 42.539 40.800 0.021 0.000 1.145 127 D HN 0.335 nan 8.370 nan 0.000 0.542 128 P HA 0.030 nan 4.420 nan 0.000 0.228 128 P C -0.095 177.220 177.300 0.026 0.000 1.151 128 P CA 0.720 63.844 63.100 0.039 0.000 0.770 128 P CB 0.371 32.100 31.700 0.049 0.000 0.786 129 D N -0.946 119.468 120.400 0.024 0.000 2.643 129 D HA 0.109 4.948 4.640 0.331 0.000 0.244 129 D C 0.309 176.627 176.300 0.029 0.000 1.257 129 D CA -0.383 53.631 54.000 0.023 0.000 0.831 129 D CB 0.135 40.947 40.800 0.020 0.000 1.043 129 D HN 0.105 nan 8.370 nan 0.000 0.488 130 L N 2.056 123.298 121.223 0.031 0.000 2.483 130 L HA 0.157 4.696 4.340 0.331 0.000 0.276 130 L C 0.405 177.305 176.870 0.049 0.000 1.213 130 L CA 0.762 55.625 54.840 0.039 0.000 0.843 130 L CB 0.639 42.721 42.059 0.038 0.000 1.107 130 L HN 0.066 nan 8.230 nan 0.000 0.487 131 T N 0.748 115.339 114.554 0.061 0.000 2.883 131 T HA 0.235 4.783 4.350 0.331 0.000 0.301 131 T C 0.483 175.236 174.700 0.089 0.000 1.158 131 T CA -0.316 61.834 62.100 0.082 0.000 1.007 131 T CB 0.447 69.369 68.868 0.089 0.000 1.186 131 T HN 0.556 nan 8.240 nan 0.000 0.499 132 Y N 0.804 121.098 120.300 -0.009 0.000 2.224 132 Y HA -0.046 4.704 4.550 0.333 0.000 0.289 132 Y C 2.449 178.308 175.900 -0.068 0.000 1.146 132 Y CA 2.212 60.289 58.100 -0.039 0.000 1.182 132 Y CB -0.013 38.415 38.460 -0.052 0.000 0.983 132 Y HN 0.944 nan 8.280 nan 0.000 0.524 133 E N 0.300 120.536 120.200 0.060 0.000 2.058 133 E HA -0.271 4.278 4.350 0.331 0.000 0.194 133 E C 2.054 178.602 176.600 -0.087 0.000 0.997 133 E CA 1.746 58.112 56.400 -0.057 0.000 0.801 133 E CB -0.078 29.667 29.700 0.076 0.000 0.746 133 E HN 0.497 nan 8.360 nan 0.000 0.450 134 K N 0.179 120.624 120.400 0.075 0.000 2.026 134 K HA -0.135 4.384 4.320 0.331 0.000 0.208 134 K C 2.335 178.988 176.600 0.088 0.000 1.048 134 K CA 1.314 57.741 56.287 0.233 0.000 0.929 134 K CB -0.178 32.441 32.500 0.197 0.000 0.713 134 K HN 0.228 nan 8.250 nan 0.000 0.439 135 L N 1.203 122.360 121.223 -0.109 0.000 2.083 135 L HA -0.211 4.327 4.340 0.331 0.000 0.209 135 L C 2.651 179.293 176.870 -0.381 0.000 1.083 135 L CA 1.269 55.975 54.840 -0.223 0.000 0.752 135 L CB -0.412 41.460 42.059 -0.311 0.000 0.899 135 L HN 0.229 nan 8.230 nan 0.000 0.433 136 K N -0.226 119.828 120.400 -0.577 0.000 2.002 136 K HA -0.224 4.295 4.320 0.331 0.000 0.209 136 K C 2.239 178.473 176.600 -0.610 0.000 1.048 136 K CA 1.754 57.639 56.287 -0.670 0.000 0.930 136 K CB -0.216 31.822 32.500 -0.771 0.000 0.714 136 K HN 0.094 nan 8.250 nan 0.000 0.438 137 Y N 0.345 120.387 120.300 -0.431 0.000 2.293 137 Y HA -0.037 4.712 4.550 0.330 0.000 0.291 137 Y C 2.295 177.830 175.900 -0.607 0.000 1.137 137 Y CA 0.829 58.559 58.100 -0.616 0.000 1.202 137 Y CB -0.622 37.421 38.460 -0.696 0.000 0.990 137 Y HN 0.218 nan 8.280 nan 0.000 0.537 138 A N -0.675 121.992 122.820 -0.256 0.000 1.898 138 A HA -0.155 4.364 4.320 0.331 0.000 0.216 138 A C 2.321 179.780 177.584 -0.209 0.000 1.181 138 A CA 2.125 54.098 52.037 -0.107 0.000 0.620 138 A CB -1.118 17.940 19.000 0.098 0.000 0.819 138 A HN 0.383 nan 8.150 nan 0.000 0.442 139 T N 0.601 114.991 114.554 -0.273 0.000 2.674 139 T HA -0.101 4.448 4.350 0.331 0.000 0.265 139 T C 1.842 176.377 174.700 -0.274 0.000 1.039 139 T CA 1.554 63.482 62.100 -0.285 0.000 1.150 139 T CB -0.427 68.263 68.868 -0.297 0.000 0.864 139 T HN 0.360 nan 8.240 nan 0.000 0.427 140 L N 0.766 121.755 121.223 -0.389 0.000 2.012 140 L HA -0.133 4.406 4.340 0.331 0.000 0.210 140 L C 3.049 179.828 176.870 -0.151 0.000 1.073 140 L CA 1.387 55.929 54.840 -0.497 0.000 0.748 140 L CB -0.704 40.608 42.059 -1.244 0.000 0.891 140 L HN 0.245 nan 8.230 nan 0.000 0.431 141 A N 0.195 122.991 122.820 -0.040 0.000 1.877 141 A HA -0.188 4.331 4.320 0.331 0.000 0.216 141 A C 2.223 179.848 177.584 0.068 0.000 1.186 141 A CA 1.665 53.791 52.037 0.148 0.000 0.620 141 A CB -0.716 18.332 19.000 0.080 0.000 0.822 141 A HN 0.356 nan 8.150 nan 0.000 0.443 142 I N -0.994 119.559 120.570 -0.029 0.000 2.286 142 I HA -0.243 4.126 4.170 0.331 0.000 0.248 142 I C 2.674 178.788 176.117 -0.006 0.000 1.115 142 I CA 1.250 62.527 61.300 -0.038 0.000 1.392 142 I CB -0.264 37.616 38.000 -0.200 0.000 1.065 142 I HN 0.265 nan 8.210 nan 0.000 0.418 143 R N 0.304 120.787 120.500 -0.028 0.000 2.189 143 R HA -0.139 4.400 4.340 0.331 0.000 0.223 143 R C 1.428 177.762 176.300 0.056 0.000 1.092 143 R CA 0.991 57.091 56.100 0.001 0.000 0.989 143 R CB -0.368 29.912 30.300 -0.034 0.000 0.876 143 R HN 0.260 nan 8.270 nan 0.000 0.457 144 N N -0.573 118.188 118.700 0.103 0.000 2.314 144 N HA 0.020 4.958 4.740 0.331 0.000 0.200 144 N C 0.467 176.023 175.510 0.078 0.000 1.135 144 N CA 0.732 53.862 53.050 0.135 0.000 0.835 144 N CB 0.779 39.422 38.487 0.259 0.000 0.989 144 N HN 0.286 nan 8.380 nan 0.000 0.478 145 G N -1.387 107.451 108.800 0.064 0.000 2.195 145 G HA2 -0.210 3.948 3.960 0.331 0.000 0.224 145 G HA3 -0.210 3.948 3.960 0.331 0.000 0.224 145 G C 0.284 175.215 174.900 0.050 0.000 0.990 145 G CA -0.019 45.112 45.100 0.052 0.000 0.639 145 G HN 0.610 nan 8.290 nan 0.000 0.514 146 A N 0.775 123.628 122.820 0.055 0.000 2.498 146 A HA 0.574 5.093 4.320 0.331 0.000 0.239 146 A C 0.960 178.626 177.584 0.138 0.000 1.068 146 A CA 1.289 53.359 52.037 0.055 0.000 0.766 146 A CB 0.101 19.150 19.000 0.082 0.000 1.003 146 A HN 0.935 nan 8.150 nan 0.000 0.497 147 T N 2.876 117.555 114.554 0.210 0.000 2.928 147 T HA 0.205 4.754 4.350 0.331 0.000 0.305 147 T C -0.219 174.711 174.700 0.385 0.000 1.035 147 T CA 0.564 62.868 62.100 0.340 0.000 1.145 147 T CB -0.103 69.093 68.868 0.545 0.000 0.963 147 T HN 0.404 nan 8.240 nan 0.000 0.545 148 F N 5.254 125.300 119.950 0.159 0.000 2.335 148 F HA 0.508 5.238 4.527 0.339 0.000 0.365 148 F C -0.619 175.247 175.800 0.111 0.000 1.122 148 F CA -2.307 55.769 58.000 0.125 0.000 1.151 148 F CB -0.610 38.445 39.000 0.090 0.000 1.282 148 F HN 0.383 nan 8.300 nan 0.000 0.513 149 I N 4.712 125.515 120.570 0.388 0.000 2.404 149 I HA 0.491 4.860 4.170 0.331 0.000 0.293 149 I C 0.440 176.604 176.117 0.078 0.000 0.992 149 I CA -0.791 60.584 61.300 0.126 0.000 1.149 149 I CB 1.875 39.965 38.000 0.150 0.000 1.315 149 I HN 0.625 nan 8.210 nan 0.000 0.446 150 G N 2.122 110.874 108.800 -0.080 0.000 2.470 150 G HA2 0.406 4.565 3.960 0.331 0.000 0.320 150 G HA3 0.406 4.565 3.960 0.331 0.000 0.320 150 G C 0.747 175.615 174.900 -0.052 0.000 1.245 150 G CA -0.260 44.809 45.100 -0.051 0.000 0.935 150 G HN 0.702 nan 8.290 nan 0.000 0.476 151 T N -0.574 113.971 114.554 -0.014 0.000 2.821 151 T HA -0.024 4.525 4.350 0.331 0.000 0.267 151 T C 0.818 175.494 174.700 -0.041 0.000 1.046 151 T CA 1.085 63.170 62.100 -0.024 0.000 1.139 151 T CB -0.305 68.564 68.868 0.001 0.000 0.871 151 T HN 0.716 nan 8.240 nan 0.000 0.454 152 N N 0.135 118.815 118.700 -0.033 0.000 2.710 152 N HA 0.224 5.163 4.740 0.331 0.000 0.257 152 N C -3.067 172.425 175.510 -0.030 0.000 1.327 152 N CA -1.591 51.435 53.050 -0.040 0.000 0.861 152 N CB 1.542 40.009 38.487 -0.033 0.000 1.532 152 N HN -0.047 nan 8.380 nan 0.000 0.499 153 P HA 0.011 nan 4.420 nan 0.000 0.235 153 P C -0.611 176.687 177.300 -0.003 0.000 1.177 153 P CA 0.463 63.551 63.100 -0.019 0.000 0.785 153 P CB 0.208 31.898 31.700 -0.016 0.000 0.885 154 D N 1.121 121.520 120.400 -0.002 0.000 2.819 154 D HA -0.039 4.800 4.640 0.331 0.000 0.236 154 D C 1.384 177.697 176.300 0.022 0.000 1.181 154 D CA 0.522 54.527 54.000 0.009 0.000 0.855 154 D CB 0.945 41.751 40.800 0.009 0.000 1.146 154 D HN 0.142 nan 8.370 nan 0.000 0.540 155 A N 3.362 126.197 122.820 0.024 0.000 1.969 155 A HA -0.051 4.468 4.320 0.331 0.000 0.218 155 A C 1.256 178.866 177.584 0.044 0.000 1.169 155 A CA 1.494 53.551 52.037 0.032 0.000 0.635 155 A CB 0.111 19.129 19.000 0.029 0.000 0.810 155 A HN 0.660 nan 8.150 nan 0.000 0.445 156 T N -3.582 110.998 114.554 0.044 0.000 2.762 156 T HA 0.601 5.150 4.350 0.331 0.000 0.301 156 T C -1.196 173.533 174.700 0.048 0.000 1.299 156 T CA -0.261 61.874 62.100 0.059 0.000 1.005 156 T CB 1.242 70.146 68.868 0.061 0.000 1.377 156 T HN 1.032 nan 8.240 nan 0.000 0.504 157 L N -3.249 118.006 121.223 0.053 0.000 2.518 157 L HA 0.879 5.418 4.340 0.331 0.000 0.257 157 L C -3.435 173.416 176.870 -0.032 0.000 0.980 157 L CA -2.505 52.347 54.840 0.020 0.000 0.837 157 L CB -0.151 41.925 42.059 0.029 0.000 1.410 157 L HN 0.409 nan 8.230 nan 0.000 0.410 158 P HA 0.467 nan 4.420 nan 0.000 0.267 158 P C -0.204 176.889 177.300 -0.345 0.000 1.205 158 P CA 0.371 63.382 63.100 -0.148 0.000 0.765 158 P CB 0.796 32.447 31.700 -0.082 0.000 0.828 159 G N 1.460 109.874 108.800 -0.644 0.000 2.630 159 G HA2 0.329 4.488 3.960 0.331 0.000 0.296 159 G HA3 0.329 4.488 3.960 0.331 0.000 0.296 159 G C 0.601 175.114 174.900 -0.645 0.000 1.285 159 G CA -0.396 43.927 45.100 -1.296 0.000 0.958 159 G HN 0.381 nan 8.290 nan 0.000 0.479 160 E N 0.115 120.086 120.200 -0.381 0.000 2.049 160 E HA -0.207 4.342 4.350 0.331 0.000 0.198 160 E C 1.729 178.327 176.600 -0.003 0.000 1.007 160 E CA 2.314 58.663 56.400 -0.085 0.000 0.809 160 E CB -0.057 29.662 29.700 0.031 0.000 0.749 160 E HN 0.629 nan 8.360 nan 0.000 0.450 161 E N -0.602 119.686 120.200 0.147 0.000 2.489 161 E HA 0.248 4.797 4.350 0.331 0.000 0.193 161 E C 0.583 177.289 176.600 0.178 0.000 1.057 161 E CA 0.192 56.704 56.400 0.186 0.000 0.866 161 E CB 0.644 30.484 29.700 0.233 0.000 0.916 161 E HN 0.394 nan 8.360 nan 0.000 0.500 162 G N 0.916 109.782 108.800 0.110 0.000 2.295 162 G HA2 -0.057 4.102 3.960 0.331 0.000 0.155 162 G HA3 -0.057 4.102 3.960 0.331 0.000 0.155 162 G C -1.414 173.521 174.900 0.058 0.000 1.307 162 G CA -0.948 44.205 45.100 0.088 0.000 1.140 162 G HN 0.005 nan 8.290 nan 0.000 0.470 163 I N 1.989 122.646 120.570 0.145 0.000 2.312 163 I HA 0.480 4.849 4.170 0.331 0.000 0.291 163 I C -0.532 175.790 176.117 0.341 0.000 1.031 163 I CA -0.817 60.570 61.300 0.144 0.000 1.293 163 I CB 0.170 38.224 38.000 0.090 0.000 1.403 163 I HN 0.288 nan 8.210 nan 0.000 0.484 164 Y N 6.894 127.205 120.300 0.019 0.000 2.488 164 Y HA 0.486 5.234 4.550 0.331 0.000 0.325 164 Y C -1.966 173.946 175.900 0.021 0.000 1.204 164 Y CA -3.464 54.648 58.100 0.019 0.000 1.229 164 Y CB 0.350 38.822 38.460 0.020 0.000 1.274 164 Y HN 0.358 nan 8.280 nan 0.000 0.493 165 P HA 0.200 nan 4.420 nan 0.000 0.271 165 P C -0.025 177.339 177.300 0.107 0.000 1.216 165 P CA 0.091 63.251 63.100 0.100 0.000 0.771 165 P CB 0.718 32.452 31.700 0.057 0.000 0.864 166 G N 1.209 110.058 108.800 0.081 0.000 2.613 166 G HA2 0.438 4.597 3.960 0.331 0.000 0.303 166 G HA3 0.438 4.597 3.960 0.331 0.000 0.303 166 G C 0.980 175.916 174.900 0.059 0.000 1.312 166 G CA -0.184 44.959 45.100 0.070 0.000 1.036 166 G HN 0.412 nan 8.290 nan 0.000 0.513 167 A N -0.729 122.122 122.820 0.052 0.000 1.940 167 A HA 0.034 4.553 4.320 0.331 0.000 0.219 167 A C 2.540 180.153 177.584 0.049 0.000 1.176 167 A CA 2.467 54.533 52.037 0.050 0.000 0.631 167 A CB -1.071 17.952 19.000 0.039 0.000 0.814 167 A HN 1.133 nan 8.150 nan 0.000 0.446 168 G N -0.266 108.557 108.800 0.037 0.000 2.432 168 G HA2 -0.203 3.956 3.960 0.331 0.000 0.219 168 G HA3 -0.203 3.956 3.960 0.331 0.000 0.219 168 G C 1.946 176.874 174.900 0.046 0.000 1.135 168 G CA 1.755 46.874 45.100 0.032 0.000 0.767 168 G HN 0.874 nan 8.290 nan 0.000 0.550 169 S N 0.243 115.973 115.700 0.051 0.000 2.387 169 S HA 0.039 4.708 4.470 0.331 0.000 0.226 169 S C 2.337 176.975 174.600 0.063 0.000 1.026 169 S CA 0.807 59.038 58.200 0.053 0.000 0.972 169 S CB -0.280 62.950 63.200 0.049 0.000 0.814 169 S HN 0.349 nan 8.310 nan 0.000 0.477 170 I N 1.097 121.709 120.570 0.069 0.000 2.286 170 I HA -0.063 4.306 4.170 0.331 0.000 0.245 170 I C 2.347 178.535 176.117 0.119 0.000 1.104 170 I CA 1.149 62.496 61.300 0.079 0.000 1.397 170 I CB -0.398 37.648 38.000 0.076 0.000 1.072 170 I HN 0.284 nan 8.210 nan 0.000 0.417 171 I N 1.072 121.725 120.570 0.137 0.000 2.286 171 I HA -0.286 4.082 4.170 0.331 0.000 0.248 171 I C 2.796 179.049 176.117 0.227 0.000 1.115 171 I CA 1.308 62.741 61.300 0.221 0.000 1.392 171 I CB -0.416 37.641 38.000 0.095 0.000 1.065 171 I HN 0.182 nan 8.210 nan 0.000 0.418 172 A N 0.689 123.585 122.820 0.127 0.000 1.902 172 A HA -0.150 4.368 4.320 0.331 0.000 0.217 172 A C 2.563 180.212 177.584 0.108 0.000 1.181 172 A CA 1.759 53.859 52.037 0.105 0.000 0.623 172 A CB -0.811 18.229 19.000 0.066 0.000 0.818 172 A HN 0.420 nan 8.150 nan 0.000 0.443 173 A N -0.248 122.626 122.820 0.090 0.000 1.902 173 A HA -0.062 4.457 4.320 0.331 0.000 0.217 173 A C 2.149 179.760 177.584 0.046 0.000 1.181 173 A CA 1.563 53.635 52.037 0.057 0.000 0.623 173 A CB -0.587 18.436 19.000 0.039 0.000 0.818 173 A HN 0.477 nan 8.150 nan 0.000 0.443 174 L N -0.852 120.416 121.223 0.074 0.000 2.156 174 L HA -0.130 4.409 4.340 0.331 0.000 0.208 174 L C 2.568 179.464 176.870 0.043 0.000 1.095 174 L CA 1.605 56.429 54.840 -0.026 0.000 0.770 174 L CB -0.352 41.629 42.059 -0.131 0.000 0.914 174 L HN 0.473 nan 8.230 nan 0.000 0.439 175 K N 0.291 120.863 120.400 0.286 0.000 2.057 175 K HA -0.149 4.370 4.320 0.331 0.000 0.207 175 K C 1.997 178.683 176.600 0.143 0.000 1.049 175 K CA 1.327 57.814 56.287 0.333 0.000 0.931 175 K CB 0.053 32.709 32.500 0.260 0.000 0.714 175 K HN 0.068 nan 8.250 nan 0.000 0.440 176 V N 1.161 121.129 119.914 0.090 0.000 2.358 176 V HA -0.193 4.126 4.120 0.331 0.000 0.246 176 V C 2.368 178.474 176.094 0.020 0.000 1.047 176 V CA 1.948 64.278 62.300 0.050 0.000 1.035 176 V CB -0.454 31.393 31.823 0.040 0.000 0.658 176 V HN 0.501 nan 8.190 nan 0.000 0.452 177 A N 0.217 123.032 122.820 -0.008 0.000 2.014 177 A HA -0.135 4.384 4.320 0.331 0.000 0.218 177 A C 2.360 179.907 177.584 -0.063 0.000 1.163 177 A CA 2.076 54.084 52.037 -0.048 0.000 0.652 177 A CB -0.496 18.448 19.000 -0.094 0.000 0.808 177 A HN 0.633 nan 8.150 nan 0.000 0.449 178 T N -5.574 108.946 114.554 -0.056 0.000 3.000 178 T HA 0.124 4.673 4.350 0.331 0.000 0.248 178 T C 0.750 175.456 174.700 0.010 0.000 1.034 178 T CA 0.728 62.794 62.100 -0.057 0.000 1.060 178 T CB -0.116 68.674 68.868 -0.131 0.000 0.983 178 T HN 0.344 nan 8.240 nan 0.000 0.482 179 N N 0.191 118.920 118.700 0.048 0.000 2.776 179 N HA -0.128 4.811 4.740 0.331 0.000 0.249 179 N C -1.087 174.482 175.510 0.098 0.000 1.111 179 N CA 0.599 53.689 53.050 0.066 0.000 0.711 179 N CB -1.781 36.731 38.487 0.041 0.000 1.065 179 N HN 0.483 nan 8.380 nan 0.000 0.556 180 V N 0.416 120.428 119.914 0.163 0.000 2.555 180 V HA 0.360 4.679 4.120 0.331 0.000 0.302 180 V C 0.326 176.593 176.094 0.288 0.000 1.038 180 V CA -0.964 61.471 62.300 0.225 0.000 0.887 180 V CB 1.958 33.946 31.823 0.275 0.000 0.991 180 V HN 0.047 nan 8.190 nan 0.000 0.434 181 E N 6.250 126.545 120.200 0.158 0.000 2.257 181 E HA 0.251 4.799 4.350 0.331 0.000 0.278 181 E C -2.280 174.280 176.600 -0.066 0.000 1.049 181 E CA -1.529 54.900 56.400 0.049 0.000 0.876 181 E CB 1.394 31.110 29.700 0.028 0.000 1.035 181 E HN 0.438 nan 8.360 nan 0.000 0.419 182 P HA 0.231 nan 4.420 nan 0.000 0.278 182 P C -0.080 176.997 177.300 -0.371 0.000 1.238 182 P CA -0.265 62.341 63.100 -0.822 0.000 0.794 182 P CB 0.968 31.706 31.700 -1.604 0.000 0.955 183 I N 3.506 123.916 120.570 -0.266 0.000 2.301 183 I HA 0.175 4.543 4.170 0.331 0.000 0.292 183 I C 0.510 176.494 176.117 -0.222 0.000 1.046 183 I CA -0.626 60.570 61.300 -0.173 0.000 1.282 183 I CB 0.381 38.322 38.000 -0.099 0.000 1.409 183 I HN 0.084 nan 8.210 nan 0.000 0.484 184 I N 7.181 127.636 120.570 -0.191 0.000 2.342 184 I HA 0.146 4.515 4.170 0.331 0.000 0.291 184 I C 1.066 177.083 176.117 -0.168 0.000 1.010 184 I CA -0.236 60.965 61.300 -0.164 0.000 1.308 184 I CB 1.337 39.269 38.000 -0.113 0.000 1.400 184 I HN 0.501 nan 8.210 nan 0.000 0.488 185 I N 4.319 124.787 120.570 -0.169 0.000 2.270 185 I HA 0.045 4.414 4.170 0.331 0.000 0.239 185 I C 1.787 177.846 176.117 -0.096 0.000 1.080 185 I CA 0.690 61.889 61.300 -0.167 0.000 1.383 185 I CB -1.128 36.785 38.000 -0.144 0.000 1.097 185 I HN 0.592 nan 8.210 nan 0.000 0.420 186 G N 2.369 111.115 108.800 -0.091 0.000 2.690 186 G HA2 0.028 4.186 3.960 0.331 0.000 0.239 186 G HA3 0.028 4.186 3.960 0.331 0.000 0.239 186 G C 0.144 174.953 174.900 -0.152 0.000 1.233 186 G CA -0.412 44.618 45.100 -0.117 0.000 0.847 186 G HN 0.453 nan 8.290 nan 0.000 0.588 187 K N 1.560 121.758 120.400 -0.338 0.000 2.518 187 K HA 0.035 4.554 4.320 0.331 0.000 0.276 187 K C -1.947 174.564 176.600 -0.148 0.000 0.974 187 K CA -0.791 55.205 56.287 -0.485 0.000 0.986 187 K CB 0.835 32.717 32.500 -1.029 0.000 0.901 187 K HN 0.263 nan 8.250 nan 0.000 0.497 188 P HA -0.070 nan 4.420 nan 0.000 0.249 188 P C -0.767 176.839 177.300 0.511 0.000 1.241 188 P CA 0.103 63.378 63.100 0.291 0.000 0.781 188 P CB 0.137 31.947 31.700 0.182 0.000 1.088 189 N N 1.327 120.194 118.700 0.279 0.000 2.453 189 N HA -0.045 4.894 4.740 0.331 0.000 0.253 189 N C 1.239 176.948 175.510 0.331 0.000 1.252 189 N CA 0.093 53.312 53.050 0.281 0.000 0.917 189 N CB 1.048 39.583 38.487 0.080 0.000 1.117 189 N HN 0.201 nan 8.380 nan 0.000 0.442 190 E N 1.822 122.169 120.200 0.244 0.000 2.153 190 E HA -0.114 4.435 4.350 0.331 0.000 0.194 190 E C -0.937 175.622 176.600 -0.068 0.000 0.988 190 E CA 0.945 57.246 56.400 -0.165 0.000 0.811 190 E CB -0.565 29.143 29.700 0.013 0.000 0.746 190 E HN 0.389 nan 8.360 nan 0.000 0.466 191 P HA -0.182 nan 4.420 nan 0.000 0.216 191 P C 1.549 178.896 177.300 0.078 0.000 1.153 191 P CA 1.420 64.558 63.100 0.064 0.000 0.858 191 P CB -0.157 31.467 31.700 -0.125 0.000 0.789 192 M N -2.551 117.097 119.600 0.080 0.000 2.229 192 M HA -0.190 4.489 4.480 0.331 0.000 0.264 192 M C 2.142 178.591 176.300 0.249 0.000 1.063 192 M CA 1.640 57.009 55.300 0.115 0.000 1.114 192 M CB -0.456 32.148 32.600 0.006 0.000 1.387 192 M HN -0.113 nan 8.290 nan 0.000 0.420 193 Y N 0.919 121.311 120.300 0.154 0.000 2.163 193 Y HA -0.253 4.475 4.550 0.296 0.000 0.288 193 Y C 2.173 178.016 175.900 -0.095 0.000 1.136 193 Y CA 2.314 60.368 58.100 -0.076 0.000 1.147 193 Y CB -0.533 37.411 38.460 -0.859 0.000 0.987 193 Y HN 0.388 nan 8.280 nan 0.000 0.509 194 E N -0.441 119.644 120.200 -0.191 0.000 2.130 194 E HA -0.210 4.339 4.350 0.331 0.000 0.196 194 E C 2.059 178.559 176.600 -0.166 0.000 0.998 194 E CA 1.880 58.174 56.400 -0.177 0.000 0.806 194 E CB -0.237 29.490 29.700 0.045 0.000 0.738 194 E HN 0.393 nan 8.360 nan 0.000 0.459 195 V N 0.220 120.087 119.914 -0.078 0.000 2.307 195 V HA -0.234 4.085 4.120 0.331 0.000 0.245 195 V C 2.401 178.439 176.094 -0.094 0.000 1.045 195 V CA 1.474 63.738 62.300 -0.060 0.000 1.024 195 V CB -0.238 31.583 31.823 -0.004 0.000 0.651 195 V HN 0.223 nan 8.190 nan 0.000 0.449 196 V N 0.098 119.972 119.914 -0.066 0.000 2.295 196 V HA -0.272 4.046 4.120 0.331 0.000 0.246 196 V C 2.629 178.689 176.094 -0.057 0.000 1.049 196 V CA 2.387 64.699 62.300 0.019 0.000 1.024 196 V CB -0.766 31.130 31.823 0.122 0.000 0.648 196 V HN 0.522 nan 8.190 nan 0.000 0.447 197 R N 0.898 121.195 120.500 -0.340 0.000 2.094 197 R HA -0.213 4.326 4.340 0.331 0.000 0.239 197 R C 2.111 178.313 176.300 -0.163 0.000 1.137 197 R CA 2.174 58.067 56.100 -0.345 0.000 0.943 197 R CB -0.630 29.284 30.300 -0.644 0.000 0.850 197 R HN 0.603 nan 8.270 nan 0.000 0.433 198 E N -0.548 119.546 120.200 -0.177 0.000 2.338 198 E HA -0.176 4.373 4.350 0.331 0.000 0.197 198 E C 1.825 178.305 176.600 -0.200 0.000 1.007 198 E CA 1.130 57.441 56.400 -0.148 0.000 0.849 198 E CB -0.095 29.527 29.700 -0.131 0.000 0.774 198 E HN 0.440 nan 8.360 nan 0.000 0.506 199 M N -0.244 119.186 119.600 -0.283 0.000 2.288 199 M HA -0.027 4.651 4.480 0.331 0.000 0.266 199 M C -0.120 175.685 176.300 -0.826 0.000 1.072 199 M CA 1.149 56.099 55.300 -0.582 0.000 1.132 199 M CB 0.505 32.656 32.600 -0.748 0.000 1.386 199 M HN -0.091 nan 8.290 nan 0.000 0.432 200 F N 1.202 121.100 119.950 -0.086 0.000 2.471 200 F HA 0.431 5.154 4.527 0.327 0.000 0.318 200 F C -2.306 173.456 175.800 -0.063 0.000 1.308 200 F CA -2.871 55.085 58.000 -0.073 0.000 1.162 200 F CB -0.285 38.677 39.000 -0.064 0.000 1.383 200 F HN -0.069 nan 8.300 nan 0.000 0.552 201 P HA 0.157 nan 4.420 nan 0.000 0.268 201 P C 1.032 178.355 177.300 0.038 0.000 1.205 201 P CA 0.792 63.900 63.100 0.013 0.000 0.771 201 P CB 1.029 32.715 31.700 -0.024 0.000 0.858 202 G N 0.891 109.712 108.800 0.035 0.000 2.168 202 G HA2 -0.210 3.949 3.960 0.331 0.000 0.263 202 G HA3 -0.210 3.949 3.960 0.331 0.000 0.263 202 G C 0.031 174.953 174.900 0.037 0.000 0.977 202 G CA -0.032 45.088 45.100 0.033 0.000 0.659 202 G HN 0.566 nan 8.290 nan 0.000 0.533 203 E N 0.467 120.700 120.200 0.054 0.000 2.204 203 E HA 0.372 4.920 4.350 0.331 0.000 0.276 203 E C 0.075 176.693 176.600 0.029 0.000 0.974 203 E CA -0.673 55.744 56.400 0.028 0.000 0.815 203 E CB 1.505 31.223 29.700 0.031 0.000 1.119 203 E HN 0.523 nan 8.360 nan 0.000 0.393 204 E N 3.248 123.452 120.200 0.006 0.000 2.290 204 E HA 0.149 4.698 4.350 0.331 0.000 0.277 204 E C -0.697 175.929 176.600 0.043 0.000 1.035 204 E CA -0.259 56.178 56.400 0.062 0.000 0.873 204 E CB 0.509 30.266 29.700 0.096 0.000 1.029 204 E HN 0.331 nan 8.360 nan 0.000 0.419 205 L N 4.976 126.278 121.223 0.132 0.000 2.307 205 L HA 0.363 4.902 4.340 0.331 0.000 0.282 205 L C -0.724 176.349 176.870 0.337 0.000 1.051 205 L CA -0.835 54.084 54.840 0.133 0.000 0.804 205 L CB 0.720 42.861 42.059 0.138 0.000 1.197 205 L HN 0.519 nan 8.230 nan 0.000 0.431 206 W N 3.981 125.219 121.300 -0.104 0.000 2.587 206 W HA 0.519 5.375 4.660 0.327 0.000 0.324 206 W C -0.216 176.213 176.519 -0.150 0.000 1.040 206 W CA -1.182 56.086 57.345 -0.129 0.000 1.222 206 W CB 1.621 30.979 29.460 -0.170 0.000 1.381 206 W HN 0.207 nan 8.180 nan 0.000 0.483 207 M N 3.925 123.570 119.600 0.076 0.000 2.149 207 M HA 0.587 5.265 4.480 0.331 0.000 0.342 207 M C -1.574 174.712 176.300 -0.024 0.000 1.068 207 M CA -0.657 54.671 55.300 0.047 0.000 0.991 207 M CB 1.025 33.692 32.600 0.112 0.000 1.596 207 M HN 0.060 nan 8.290 nan 0.000 0.439 208 V N 5.307 125.179 119.914 -0.070 0.000 2.378 208 V HA 0.956 5.275 4.120 0.331 0.000 0.288 208 V C 0.354 176.459 176.094 0.018 0.000 1.016 208 V CA -0.368 61.896 62.300 -0.060 0.000 0.840 208 V CB 0.788 32.532 31.823 -0.131 0.000 0.994 208 V HN 0.986 nan 8.190 nan 0.000 0.431 209 G N 2.693 111.501 108.800 0.013 0.000 2.708 209 G HA2 0.573 4.731 3.960 0.331 0.000 0.289 209 G HA3 0.573 4.731 3.960 0.331 0.000 0.289 209 G C -0.381 174.517 174.900 -0.002 0.000 1.416 209 G CA -0.036 45.072 45.100 0.013 0.000 0.829 209 G HN 0.568 nan 8.290 nan 0.000 0.480 210 D N -1.362 119.031 120.400 -0.013 0.000 2.433 210 D HA 0.077 4.916 4.640 0.331 0.000 0.211 210 D C 0.382 176.677 176.300 -0.008 0.000 1.114 210 D CA -0.107 53.884 54.000 -0.015 0.000 0.837 210 D CB 0.855 41.639 40.800 -0.027 0.000 0.984 210 D HN 0.219 nan 8.370 nan 0.000 0.505 211 R N 0.818 121.316 120.500 -0.004 0.000 2.343 211 R HA 0.437 4.976 4.340 0.331 0.000 0.320 211 R C 1.079 177.390 176.300 0.018 0.000 0.956 211 R CA -0.484 55.618 56.100 0.004 0.000 0.836 211 R CB 2.327 32.626 30.300 -0.001 0.000 1.151 211 R HN -0.065 nan 8.270 nan 0.000 0.450 212 L N 1.844 123.081 121.223 0.023 0.000 2.027 212 L HA -0.219 4.320 4.340 0.331 0.000 0.206 212 L C 1.814 178.722 176.870 0.064 0.000 1.074 212 L CA 1.522 56.386 54.840 0.040 0.000 0.745 212 L CB -0.225 41.855 42.059 0.035 0.000 0.898 212 L HN 0.710 nan 8.230 nan 0.000 0.433 213 D N -1.714 118.718 120.400 0.054 0.000 2.350 213 D HA -0.149 4.689 4.640 0.331 0.000 0.216 213 D C 1.649 177.985 176.300 0.061 0.000 0.968 213 D CA 1.590 55.630 54.000 0.068 0.000 0.894 213 D CB -0.218 40.610 40.800 0.047 0.000 0.909 213 D HN 0.440 nan 8.370 nan 0.000 0.520 214 T N -3.025 111.553 114.554 0.040 0.000 3.272 214 T HA 0.022 4.571 4.350 0.331 0.000 0.247 214 T C 1.448 176.178 174.700 0.048 0.000 0.990 214 T CA 0.228 62.342 62.100 0.023 0.000 1.213 214 T CB -0.215 68.639 68.868 -0.023 0.000 1.124 214 T HN -0.175 nan 8.240 nan 0.000 0.401 215 D N 1.877 122.301 120.400 0.040 0.000 2.097 215 D HA -0.021 4.818 4.640 0.331 0.000 0.195 215 D C 2.195 178.572 176.300 0.128 0.000 0.989 215 D CA 1.045 55.103 54.000 0.096 0.000 0.827 215 D CB -0.087 40.745 40.800 0.054 0.000 0.966 215 D HN 0.305 nan 8.370 nan 0.000 0.456 216 I N 1.524 122.129 120.570 0.058 0.000 2.252 216 I HA -0.138 4.230 4.170 0.331 0.000 0.245 216 I C 2.604 178.688 176.117 -0.054 0.000 1.102 216 I CA 0.473 61.783 61.300 0.017 0.000 1.385 216 I CB -1.392 36.624 38.000 0.027 0.000 1.064 216 I HN -0.135 nan 8.210 nan 0.000 0.414 217 A N 0.690 123.481 122.820 -0.048 0.000 1.902 217 A HA -0.258 4.261 4.320 0.331 0.000 0.217 217 A C 2.288 179.640 177.584 -0.387 0.000 1.181 217 A CA 1.338 53.176 52.037 -0.332 0.000 0.623 217 A CB -1.048 17.930 19.000 -0.037 0.000 0.818 217 A HN 0.346 nan 8.150 nan 0.000 0.443 218 F N 1.065 120.884 119.950 -0.218 0.000 2.069 218 F HA -0.134 4.577 4.527 0.306 0.000 0.298 218 F C 2.569 178.313 175.800 -0.094 0.000 1.113 218 F CA 1.158 59.119 58.000 -0.064 0.000 1.214 218 F CB -0.755 38.288 39.000 0.072 0.000 0.978 218 F HN 0.255 nan 8.300 nan 0.000 0.474 219 A N 0.367 123.132 122.820 -0.091 0.000 1.877 219 A HA -0.179 4.340 4.320 0.331 0.000 0.216 219 A C 2.232 179.632 177.584 -0.306 0.000 1.186 219 A CA 1.739 53.659 52.037 -0.196 0.000 0.620 219 A CB -0.607 18.345 19.000 -0.080 0.000 0.822 219 A HN 0.287 nan 8.150 nan 0.000 0.443 220 K N 0.186 120.376 120.400 -0.351 0.000 2.148 220 K HA -0.060 4.459 4.320 0.331 0.000 0.204 220 K C 1.793 178.079 176.600 -0.525 0.000 1.050 220 K CA 1.482 57.548 56.287 -0.368 0.000 0.942 220 K CB -0.330 31.999 32.500 -0.284 0.000 0.724 220 K HN 0.551 nan 8.250 nan 0.000 0.446 221 K N -0.427 119.472 120.400 -0.834 0.000 2.155 221 K HA -0.019 4.499 4.320 0.331 0.000 0.203 221 K C 0.966 176.901 176.600 -1.109 0.000 1.052 221 K CA 0.949 56.622 56.287 -1.023 0.000 0.948 221 K CB 0.010 31.682 32.500 -1.380 0.000 0.728 221 K HN 0.035 nan 8.250 nan 0.000 0.448 222 F N -0.408 119.202 119.950 -0.567 0.000 2.668 222 F HA 0.310 5.074 4.527 0.396 0.000 0.301 222 F C 0.977 176.413 175.800 -0.607 0.000 1.106 222 F CA -0.374 57.146 58.000 -0.801 0.000 1.289 222 F CB 0.725 38.746 39.000 -1.632 0.000 1.006 222 F HN 0.072 nan 8.300 nan 0.000 0.535 223 G N 0.863 109.499 108.800 -0.274 0.000 2.160 223 G HA2 -0.315 3.843 3.960 0.331 0.000 0.251 223 G HA3 -0.315 3.843 3.960 0.331 0.000 0.251 223 G C 0.168 175.025 174.900 -0.071 0.000 1.008 223 G CA -0.023 44.994 45.100 -0.138 0.000 0.724 223 G HN 0.294 nan 8.290 nan 0.000 0.514 224 M N -0.318 119.222 119.600 -0.100 0.000 2.342 224 M HA 0.366 5.045 4.480 0.331 0.000 0.332 224 M C 0.739 177.000 176.300 -0.064 0.000 1.166 224 M CA -0.601 54.691 55.300 -0.014 0.000 1.086 224 M CB 1.259 33.860 32.600 0.002 0.000 1.541 224 M HN 0.111 nan 8.290 nan 0.000 0.462 225 K N 1.809 122.169 120.400 -0.067 0.000 2.412 225 K HA 0.286 4.805 4.320 0.331 0.000 0.284 225 K C -0.662 175.811 176.600 -0.212 0.000 1.046 225 K CA -0.173 55.968 56.287 -0.243 0.000 0.999 225 K CB 0.472 32.596 32.500 -0.626 0.000 0.941 225 K HN 0.791 nan 8.250 nan 0.000 0.474 226 A N 6.954 129.664 122.820 -0.184 0.000 2.415 226 A HA 0.300 4.819 4.320 0.331 0.000 0.309 226 A C -0.239 177.248 177.584 -0.161 0.000 1.356 226 A CA -0.543 51.414 52.037 -0.134 0.000 0.998 226 A CB -0.278 18.662 19.000 -0.100 0.000 1.145 226 A HN 0.769 nan 8.150 nan 0.000 0.545 227 I N 3.313 123.787 120.570 -0.159 0.000 2.330 227 I HA 0.305 4.674 4.170 0.331 0.000 0.289 227 I C 0.141 176.202 176.117 -0.093 0.000 1.001 227 I CA -0.033 61.164 61.300 -0.171 0.000 1.193 227 I CB 1.507 39.376 38.000 -0.219 0.000 1.345 227 I HN 0.706 nan 8.210 nan 0.000 0.461 228 M N 8.276 127.829 119.600 -0.078 0.000 2.336 228 M HA 0.585 5.264 4.480 0.331 0.000 0.342 228 M C -0.879 175.400 176.300 -0.034 0.000 1.128 228 M CA -0.680 54.595 55.300 -0.042 0.000 1.016 228 M CB 1.609 34.190 32.600 -0.031 0.000 1.665 228 M HN 0.452 nan 8.290 nan 0.000 0.445 229 V N 3.189 123.093 119.914 -0.017 0.000 2.881 229 V HA 0.464 4.783 4.120 0.331 0.000 0.316 229 V C -0.001 176.090 176.094 -0.005 0.000 1.070 229 V CA -0.727 61.570 62.300 -0.005 0.000 0.976 229 V CB 1.677 33.506 31.823 0.010 0.000 1.038 229 V HN 1.043 nan 8.190 nan 0.000 0.446 230 L N 1.609 122.832 121.223 0.001 0.000 2.628 230 L HA 0.138 4.677 4.340 0.331 0.000 0.229 230 L C 1.991 178.861 176.870 -0.000 0.000 1.137 230 L CA 0.690 55.530 54.840 -0.000 0.000 0.909 230 L CB -0.049 42.012 42.059 0.003 0.000 1.137 230 L HN 1.008 nan 8.230 nan 0.000 0.470 231 T N -3.442 111.111 114.554 -0.002 0.000 3.148 231 T HA 0.231 4.779 4.350 0.331 0.000 0.253 231 T C 0.947 175.638 174.700 -0.014 0.000 1.134 231 T CA 0.368 62.465 62.100 -0.006 0.000 1.051 231 T CB 0.264 69.128 68.868 -0.008 0.000 0.959 231 T HN 0.314 nan 8.240 nan 0.000 0.525 232 G N 0.569 109.360 108.800 -0.016 0.000 3.291 232 G HA2 0.460 4.619 3.960 0.331 0.000 0.173 232 G HA3 0.460 4.619 3.960 0.331 0.000 0.173 232 G C 0.699 175.592 174.900 -0.012 0.000 1.099 232 G CA 0.011 45.100 45.100 -0.019 0.000 0.794 232 G HN 0.027 nan 8.290 nan 0.000 0.651 233 V N 0.896 120.803 119.914 -0.012 0.000 2.237 233 V HA -0.041 4.278 4.120 0.331 0.000 0.245 233 V C 1.680 177.772 176.094 -0.003 0.000 1.046 233 V CA 1.830 64.126 62.300 -0.006 0.000 1.007 233 V CB -0.715 31.105 31.823 -0.005 0.000 0.638 233 V HN 0.402 nan 8.190 nan 0.000 0.445 234 S N 0.456 116.155 115.700 -0.003 0.000 2.580 234 S HA 0.450 5.119 4.470 0.331 0.000 0.274 234 S C 0.149 174.748 174.600 -0.002 0.000 1.329 234 S CA -0.151 58.048 58.200 -0.000 0.000 1.036 234 S CB 1.208 64.409 63.200 0.002 0.000 0.919 234 S HN 0.730 nan 8.310 nan 0.000 0.515 235 S N 1.814 117.513 115.700 -0.001 0.000 2.715 235 S HA 0.548 5.217 4.470 0.331 0.000 0.307 235 S C 0.935 175.533 174.600 -0.003 0.000 1.119 235 S CA -1.010 57.189 58.200 -0.002 0.000 0.937 235 S CB 0.415 63.614 63.200 -0.001 0.000 1.150 235 S HN 0.490 nan 8.310 nan 0.000 0.521 236 L N 0.711 121.932 121.223 -0.003 0.000 2.012 236 L HA -0.102 4.437 4.340 0.331 0.000 0.210 236 L C 2.711 179.578 176.870 -0.005 0.000 1.073 236 L CA 1.476 56.313 54.840 -0.005 0.000 0.748 236 L CB -0.594 41.463 42.059 -0.004 0.000 0.891 236 L HN 0.743 nan 8.230 nan 0.000 0.431 237 E N 0.101 120.299 120.200 -0.004 0.000 2.160 237 E HA -0.233 4.316 4.350 0.331 0.000 0.195 237 E C 1.687 178.284 176.600 -0.005 0.000 0.991 237 E CA 1.187 57.584 56.400 -0.005 0.000 0.810 237 E CB -0.296 29.402 29.700 -0.003 0.000 0.742 237 E HN 0.521 nan 8.360 nan 0.000 0.466 238 D N 0.511 120.909 120.400 -0.003 0.000 2.263 238 D HA -0.097 4.742 4.640 0.331 0.000 0.208 238 D C 1.997 178.296 176.300 -0.003 0.000 0.971 238 D CA 0.432 54.431 54.000 -0.002 0.000 0.867 238 D CB -0.162 40.639 40.800 0.001 0.000 0.929 238 D HN 0.278 nan 8.370 nan 0.000 0.492 239 I N 0.957 121.524 120.570 -0.004 0.000 2.361 239 I HA -0.248 4.121 4.170 0.331 0.000 0.251 239 I C 2.252 178.362 176.117 -0.012 0.000 1.133 239 I CA 0.899 62.195 61.300 -0.006 0.000 1.413 239 I CB -0.152 37.843 38.000 -0.008 0.000 1.073 239 I HN -0.054 nan 8.210 nan 0.000 0.424 240 K N 1.341 121.733 120.400 -0.013 0.000 2.015 240 K HA -0.235 4.284 4.320 0.331 0.000 0.216 240 K C 1.877 178.464 176.600 -0.022 0.000 1.052 240 K CA 1.792 58.069 56.287 -0.017 0.000 0.937 240 K CB -0.219 32.273 32.500 -0.014 0.000 0.719 240 K HN 0.291 nan 8.250 nan 0.000 0.446 241 K N 0.685 121.073 120.400 -0.020 0.000 2.404 241 K HA 0.074 4.593 4.320 0.331 0.000 0.194 241 K C 0.573 177.154 176.600 -0.030 0.000 1.023 241 K CA -0.217 56.055 56.287 -0.025 0.000 1.094 241 K CB 0.664 33.152 32.500 -0.019 0.000 0.841 241 K HN -0.033 nan 8.250 nan 0.000 0.523 242 S N 1.357 117.043 115.700 -0.023 0.000 2.560 242 S HA -0.071 4.598 4.470 0.331 0.000 0.284 242 S C 1.243 175.808 174.600 -0.058 0.000 1.327 242 S CA -0.245 57.943 58.200 -0.020 0.000 1.055 242 S CB 0.973 64.176 63.200 0.005 0.000 0.868 242 S HN 0.374 nan 8.310 nan 0.000 0.506 243 E N 3.283 123.429 120.200 -0.090 0.000 2.047 243 E HA -0.108 4.441 4.350 0.331 0.000 0.191 243 E C -0.589 175.790 176.600 -0.369 0.000 0.987 243 E CA 1.008 57.259 56.400 -0.248 0.000 0.799 243 E CB 0.027 29.542 29.700 -0.308 0.000 0.752 243 E HN 0.759 nan 8.360 nan 0.000 0.449 244 Y N 0.578 120.854 120.300 -0.039 0.000 2.387 244 Y HA 0.343 5.095 4.550 0.337 0.000 0.336 244 Y C -0.162 175.712 175.900 -0.044 0.000 1.067 244 Y CA -0.862 57.209 58.100 -0.049 0.000 1.114 244 Y CB 1.421 39.848 38.460 -0.056 0.000 1.208 244 Y HN -0.211 nan 8.280 nan 0.000 0.458 245 K N 4.210 124.679 120.400 0.114 0.000 2.221 245 K HA 0.429 4.948 4.320 0.331 0.000 0.258 245 K C -2.890 173.720 176.600 0.018 0.000 0.944 245 K CA -2.189 54.122 56.287 0.040 0.000 0.823 245 K CB 1.455 33.959 32.500 0.006 0.000 1.113 245 K HN 0.373 nan 8.250 nan 0.000 0.431 246 P HA 0.114 nan 4.420 nan 0.000 0.271 246 P C -0.308 176.954 177.300 -0.063 0.000 1.218 246 P CA -0.091 62.985 63.100 -0.041 0.000 0.780 246 P CB 0.971 32.646 31.700 -0.042 0.000 0.901 247 D N 0.516 120.855 120.400 -0.101 0.000 2.213 247 D HA 0.056 4.895 4.640 0.331 0.000 0.205 247 D C 0.465 176.687 176.300 -0.130 0.000 0.961 247 D CA 1.207 55.135 54.000 -0.119 0.000 0.853 247 D CB 0.214 40.914 40.800 -0.167 0.000 0.967 247 D HN 0.191 nan 8.370 nan 0.000 0.496 248 L N 0.290 121.421 121.223 -0.154 0.000 2.482 248 L HA 0.356 4.895 4.340 0.331 0.000 0.263 248 L C -1.628 175.168 176.870 -0.124 0.000 0.957 248 L CA -0.720 54.029 54.840 -0.152 0.000 0.836 248 L CB 2.486 44.392 42.059 -0.255 0.000 1.324 248 L HN -0.354 nan 8.230 nan 0.000 0.406 249 V N 5.658 125.523 119.914 -0.080 0.000 2.448 249 V HA 0.598 4.917 4.120 0.331 0.000 0.295 249 V C -0.283 175.787 176.094 -0.041 0.000 1.025 249 V CA -0.446 61.821 62.300 -0.055 0.000 0.859 249 V CB 1.590 33.394 31.823 -0.031 0.000 0.988 249 V HN 0.653 nan 8.190 nan 0.000 0.431 250 L N 5.547 126.748 121.223 -0.036 0.000 2.354 250 L HA 0.489 5.028 4.340 0.331 0.000 0.264 250 L C -1.838 175.039 176.870 0.012 0.000 1.008 250 L CA -1.788 53.047 54.840 -0.008 0.000 0.819 250 L CB 2.660 44.706 42.059 -0.022 0.000 1.339 250 L HN 0.333 nan 8.230 nan 0.000 0.420 251 P HA -0.098 nan 4.420 nan 0.000 0.216 251 P C -0.061 177.263 177.300 0.040 0.000 1.153 251 P CA 0.924 64.045 63.100 0.035 0.000 0.848 251 P CB 0.286 32.016 31.700 0.049 0.000 0.787 252 S N -3.491 112.246 115.700 0.061 0.000 2.643 252 S HA 0.243 4.911 4.470 0.331 0.000 0.270 252 S C 0.824 175.481 174.600 0.096 0.000 1.166 252 S CA -0.205 58.038 58.200 0.072 0.000 0.815 252 S CB 0.804 64.057 63.200 0.087 0.000 1.139 252 S HN -0.087 nan 8.310 nan 0.000 0.472 253 V N -0.983 118.996 119.914 0.109 0.000 2.759 253 V HA -0.020 4.299 4.120 0.331 0.000 0.256 253 V C 1.895 178.087 176.094 0.163 0.000 1.080 253 V CA 1.882 64.273 62.300 0.152 0.000 1.101 253 V CB -1.733 30.194 31.823 0.172 0.000 0.698 253 V HN 0.863 nan 8.190 nan 0.000 0.477 254 Y N 2.471 122.791 120.300 0.032 0.000 2.224 254 Y HA -0.111 4.638 4.550 0.331 0.000 0.289 254 Y C 2.235 178.155 175.900 0.033 0.000 1.146 254 Y CA 2.176 60.287 58.100 0.019 0.000 1.182 254 Y CB -0.260 38.201 38.460 0.002 0.000 0.983 254 Y HN 0.330 nan 8.280 nan 0.000 0.524 255 E N -0.146 120.046 120.200 -0.012 0.000 2.515 255 E HA -0.089 4.460 4.350 0.331 0.000 0.201 255 E C 1.627 178.245 176.600 0.029 0.000 1.071 255 E CA 0.329 56.699 56.400 -0.050 0.000 0.880 255 E CB -0.395 29.343 29.700 0.063 0.000 0.828 255 E HN 0.391 nan 8.360 nan 0.000 0.540 256 L N 0.040 121.272 121.223 0.015 0.000 2.341 256 L HA 0.039 4.578 4.340 0.331 0.000 0.214 256 L C 1.546 178.492 176.870 0.128 0.000 1.115 256 L CA 0.929 55.830 54.840 0.102 0.000 0.820 256 L CB -0.065 42.066 42.059 0.120 0.000 0.944 256 L HN 0.190 nan 8.230 nan 0.000 0.452 257 I N -0.388 120.116 120.570 -0.110 0.000 2.151 257 I HA -0.349 4.020 4.170 0.331 0.000 0.243 257 I C 1.831 177.803 176.117 -0.242 0.000 1.080 257 I CA 1.617 62.728 61.300 -0.315 0.000 1.339 257 I CB -0.616 37.026 38.000 -0.596 0.000 1.039 257 I HN 0.243 nan 8.210 nan 0.000 0.409 258 D N 0.135 120.441 120.400 -0.157 0.000 2.221 258 D HA -0.189 4.650 4.640 0.331 0.000 0.204 258 D C 2.000 178.267 176.300 -0.056 0.000 0.982 258 D CA 1.286 55.203 54.000 -0.138 0.000 0.857 258 D CB -0.292 40.398 40.800 -0.183 0.000 0.934 258 D HN 0.416 nan 8.370 nan 0.000 0.475 259 Y N 0.002 120.313 120.300 0.019 0.000 2.439 259 Y HA 0.027 4.776 4.550 0.333 0.000 0.292 259 Y C 1.916 177.912 175.900 0.160 0.000 1.130 259 Y CA 0.499 58.673 58.100 0.124 0.000 1.254 259 Y CB 0.013 38.613 38.460 0.232 0.000 1.000 259 Y HN -0.024 nan 8.280 nan 0.000 0.554 260 L N 0.279 121.682 121.223 0.300 0.000 2.611 260 L HA 0.146 4.685 4.340 0.331 0.000 0.229 260 L C 0.063 177.099 176.870 0.275 0.000 1.137 260 L CA 0.061 55.072 54.840 0.286 0.000 0.901 260 L CB -0.291 42.023 42.059 0.426 0.000 1.098 260 L HN 0.104 nan 8.230 nan 0.000 0.456 261 K N 0.000 120.513 120.400 0.189 0.000 2.780 261 K HA 0.000 4.519 4.320 0.331 0.000 0.191 261 K CA 0.000 56.371 56.287 0.140 0.000 0.838 261 K CB 0.000 32.607 32.500 0.178 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543