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 3gkf_1_J DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.916 174.900 0.027 0.000 0.946 10 G CA 0.000 45.119 45.100 0.031 0.000 0.502 11 K N 0.671 121.107 120.400 0.059 0.000 2.164 11 K HA 0.509 4.829 4.320 -0.000 0.000 0.258 11 K C -1.602 175.027 176.600 0.048 0.000 0.951 11 K CA -0.770 55.530 56.287 0.022 0.000 0.844 11 K CB 1.951 34.500 32.500 0.082 0.000 1.099 11 K HN 0.062 nan 8.250 nan 0.000 0.435 12 D N 2.439 122.789 120.400 -0.084 0.000 2.440 12 D HA 0.202 4.842 4.640 -0.000 0.000 0.239 12 D C -0.450 175.780 176.300 -0.117 0.000 1.084 12 D CA -0.450 53.544 54.000 -0.010 0.000 0.843 12 D CB 0.518 41.311 40.800 -0.012 0.000 1.097 12 D HN 0.360 nan 8.370 nan 0.000 0.531 13 F N 2.052 122.003 119.950 0.002 0.000 2.765 13 F HA 0.192 4.719 4.527 -0.000 0.000 0.302 13 F C 1.409 177.210 175.800 0.003 0.000 1.111 13 F CA -0.467 57.534 58.000 0.002 0.000 1.359 13 F CB 0.066 39.067 39.000 0.001 0.000 1.097 13 F HN 0.329 nan 8.300 nan 0.000 0.577 14 R N 1.342 121.927 120.500 0.142 0.000 3.251 14 R HA -0.225 4.115 4.340 -0.000 0.000 0.249 14 R C 0.690 177.046 176.300 0.093 0.000 0.949 14 R CA 0.845 56.996 56.100 0.085 0.000 0.645 14 R CB -2.219 28.109 30.300 0.048 0.000 1.065 14 R HN 0.425 nan 8.270 nan 0.000 0.452 15 T N -2.269 112.347 114.554 0.102 0.000 2.929 15 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 15 T C 1.278 176.004 174.700 0.044 0.000 1.085 15 T CA 1.037 63.179 62.100 0.070 0.000 1.125 15 T CB -0.265 68.631 68.868 0.046 0.000 0.874 15 T HN 0.626 nan 8.240 nan 0.000 0.494 16 D N 0.695 121.120 120.400 0.041 0.000 2.312 16 D HA -0.077 4.563 4.640 -0.000 0.000 0.211 16 D C 0.949 177.265 176.300 0.027 0.000 0.964 16 D CA 0.455 54.472 54.000 0.028 0.000 0.877 16 D CB -0.187 40.629 40.800 0.025 0.000 0.924 16 D HN 0.428 nan 8.370 nan 0.000 0.515 17 Q N 1.214 121.033 119.800 0.033 0.000 2.357 17 Q HA 0.326 4.666 4.340 -0.000 0.000 0.266 17 Q C -2.623 173.396 176.000 0.033 0.000 1.021 17 Q CA -1.884 53.937 55.803 0.029 0.000 0.784 17 Q CB 2.468 31.222 28.738 0.027 0.000 1.243 17 Q HN 0.052 nan 8.270 nan 0.000 0.465 18 P HA 0.069 nan 4.420 nan 0.000 0.290 18 P C -1.069 176.248 177.300 0.029 0.000 1.276 18 P CA -0.483 62.635 63.100 0.029 0.000 0.808 18 P CB 1.078 32.792 31.700 0.023 0.000 0.966 19 Q N 2.718 122.537 119.800 0.032 0.000 2.286 19 Q HA 0.036 4.375 4.340 -0.000 0.000 0.290 19 Q C -0.744 175.273 176.000 0.028 0.000 1.049 19 Q CA 0.599 56.420 55.803 0.031 0.000 0.923 19 Q CB 0.370 29.128 28.738 0.034 0.000 1.183 19 Q HN 0.321 nan 8.270 nan 0.000 0.383 20 K N 3.280 123.697 120.400 0.029 0.000 2.371 20 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 20 K C -1.243 175.377 176.600 0.033 0.000 0.934 20 K CA -0.879 55.425 56.287 0.028 0.000 0.798 20 K CB 1.250 33.765 32.500 0.024 0.000 1.204 20 K HN 0.614 nan 8.250 nan 0.000 0.427 21 N N 2.587 121.308 118.700 0.034 0.000 2.458 21 N HA 0.190 4.929 4.740 -0.000 0.000 0.270 21 N C -0.704 174.833 175.510 0.046 0.000 1.102 21 N CA -0.186 52.889 53.050 0.042 0.000 0.967 21 N CB 0.407 38.918 38.487 0.039 0.000 1.078 21 N HN 0.400 nan 8.380 nan 0.000 0.471 22 I N 4.152 124.756 120.570 0.058 0.000 2.517 22 I HA 0.118 4.287 4.170 -0.000 0.000 0.285 22 I C -1.488 174.675 176.117 0.076 0.000 1.106 22 I CA -1.192 60.144 61.300 0.060 0.000 1.402 22 I CB 0.022 38.063 38.000 0.068 0.000 1.399 22 I HN 0.388 nan 8.210 nan 0.000 0.535 23 P HA 0.081 nan 4.420 nan 0.000 0.269 23 P C -0.987 176.383 177.300 0.115 0.000 1.215 23 P CA -0.185 62.957 63.100 0.070 0.000 0.780 23 P CB 0.337 32.054 31.700 0.027 0.000 0.898 24 F N 1.597 121.520 119.950 -0.044 0.000 2.375 24 F HA 0.255 4.782 4.527 -0.000 0.000 0.361 24 F C 1.221 176.978 175.800 -0.071 0.000 1.117 24 F CA -0.277 57.684 58.000 -0.065 0.000 1.037 24 F CB 0.949 39.900 39.000 -0.081 0.000 1.192 24 F HN 0.295 nan 8.300 nan 0.000 0.452 25 T N 2.728 117.047 114.554 -0.391 0.000 3.065 25 T HA 0.105 4.455 4.350 -0.000 0.000 0.252 25 T C 0.680 175.184 174.700 -0.326 0.000 1.099 25 T CA -0.170 61.771 62.100 -0.266 0.000 1.063 25 T CB -0.195 68.547 68.868 -0.210 0.000 0.948 25 T HN 0.363 nan 8.240 nan 0.000 0.506 26 L N 2.899 123.777 121.223 -0.576 0.000 2.615 26 L HA 0.159 4.499 4.340 -0.000 0.000 0.284 26 L C 0.553 177.279 176.870 -0.240 0.000 1.237 26 L CA -0.029 54.546 54.840 -0.442 0.000 0.905 26 L CB -0.016 41.734 42.059 -0.515 0.000 1.149 26 L HN 0.218 nan 8.230 nan 0.000 0.499 27 K N 4.706 124.958 120.400 -0.246 0.000 2.419 27 K HA 0.262 4.582 4.320 -0.000 0.000 0.282 27 K C 1.022 177.544 176.600 -0.131 0.000 1.056 27 K CA 0.781 56.965 56.287 -0.172 0.000 1.035 27 K CB -0.210 32.181 32.500 -0.182 0.000 0.921 27 K HN 0.969 nan 8.250 nan 0.000 0.472 28 G N 3.174 111.927 108.800 -0.079 0.000 2.168 28 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.263 28 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.263 28 G C 0.358 175.241 174.900 -0.029 0.000 0.977 28 G CA 0.277 45.344 45.100 -0.055 0.000 0.659 28 G HN 0.684 nan 8.290 nan 0.000 0.533 29 C N 0.802 120.109 119.300 0.011 0.000 2.742 29 C HA 0.606 5.066 4.460 -0.000 0.000 0.283 29 C C 2.286 177.363 174.990 0.144 0.000 1.451 29 C CA 0.062 59.124 59.018 0.073 0.000 1.785 29 C CB -0.391 27.437 27.740 0.147 0.000 2.664 29 C HN 0.730 nan 8.230 nan 0.000 0.544 30 G N 0.473 109.332 108.800 0.098 0.000 2.813 30 G HA2 0.274 4.234 3.960 -0.000 0.000 0.209 30 G HA3 0.274 4.234 3.960 -0.000 0.000 0.209 30 G C 0.994 175.901 174.900 0.011 0.000 1.150 30 G CA 0.918 46.080 45.100 0.103 0.000 0.785 30 G HN 0.625 nan 8.290 nan 0.000 0.535 31 A N 0.336 123.145 122.820 -0.019 0.000 2.749 31 A HA 0.689 5.009 4.320 -0.000 0.000 0.299 31 A C 0.052 177.601 177.584 -0.059 0.000 1.105 31 A CA -0.411 51.605 52.037 -0.035 0.000 0.987 31 A CB -0.020 18.967 19.000 -0.022 0.000 1.180 31 A HN 0.202 nan 8.150 nan 0.000 0.528 32 L N -0.441 120.717 121.223 -0.109 0.000 2.330 32 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 32 L C -0.005 176.782 176.870 -0.137 0.000 1.013 32 L CA -1.102 53.666 54.840 -0.120 0.000 0.816 32 L CB 1.424 43.396 42.059 -0.144 0.000 1.287 32 L HN 0.296 nan 8.230 nan 0.000 0.435 33 D N 0.089 120.443 120.400 -0.077 0.000 2.378 33 D HA -0.116 4.524 4.640 -0.000 0.000 0.238 33 D C 0.654 176.935 176.300 -0.032 0.000 1.180 33 D CA 0.314 54.300 54.000 -0.023 0.000 0.895 33 D CB 0.818 41.627 40.800 0.015 0.000 1.192 33 D HN 0.437 nan 8.370 nan 0.000 0.438 34 W N 2.393 123.619 121.300 -0.124 0.000 2.318 34 W HA -0.165 4.495 4.660 -0.000 0.000 0.313 34 W C 2.141 178.589 176.519 -0.118 0.000 1.221 34 W CA 2.079 59.344 57.345 -0.134 0.000 1.266 34 W CB -0.551 28.858 29.460 -0.086 0.000 1.150 34 W HN 0.568 nan 8.180 nan 0.000 0.496 35 G N 0.144 109.154 108.800 0.350 0.000 2.446 35 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.217 35 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.217 35 G C 1.445 176.338 174.900 -0.012 0.000 1.168 35 G CA 1.215 46.471 45.100 0.261 0.000 0.771 35 G HN 0.397 nan 8.290 nan 0.000 0.551 36 M N -0.032 119.536 119.600 -0.052 0.000 2.132 36 M HA -0.031 4.449 4.480 -0.000 0.000 0.263 36 M C 2.688 178.883 176.300 -0.176 0.000 1.065 36 M CA 1.489 56.736 55.300 -0.088 0.000 1.122 36 M CB -0.108 32.448 32.600 -0.073 0.000 1.365 36 M HN 0.244 nan 8.290 nan 0.000 0.411 37 Q N -0.954 118.637 119.800 -0.348 0.000 2.170 37 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 37 Q C 2.186 177.932 176.000 -0.423 0.000 0.976 37 Q CA 1.728 57.193 55.803 -0.564 0.000 0.858 37 Q CB -0.195 27.858 28.738 -1.141 0.000 0.907 37 Q HN 0.584 nan 8.270 nan 0.000 0.433 38 S N 0.388 115.763 115.700 -0.542 0.000 2.355 38 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 38 S C 1.840 176.345 174.600 -0.159 0.000 1.031 38 S CA 0.982 58.892 58.200 -0.483 0.000 0.993 38 S CB 0.062 62.885 63.200 -0.629 0.000 0.859 38 S HN 0.270 nan 8.310 nan 0.000 0.453 39 R N 0.338 120.783 120.500 -0.093 0.000 2.073 39 R HA 0.024 4.364 4.340 -0.000 0.000 0.234 39 R C 2.373 178.689 176.300 0.027 0.000 1.134 39 R CA 1.609 57.699 56.100 -0.018 0.000 0.952 39 R CB -0.520 29.775 30.300 -0.007 0.000 0.850 39 R HN 0.400 nan 8.270 nan 0.000 0.433 40 L N 0.082 121.339 121.223 0.057 0.000 2.131 40 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 40 L C 2.243 179.254 176.870 0.234 0.000 1.092 40 L CA 1.078 56.027 54.840 0.182 0.000 0.759 40 L CB -0.259 41.910 42.059 0.185 0.000 0.903 40 L HN 0.173 nan 8.230 nan 0.000 0.435 41 S N -0.801 114.995 115.700 0.160 0.000 2.423 41 S HA -0.079 4.390 4.470 -0.000 0.000 0.231 41 S C 2.006 176.652 174.600 0.077 0.000 1.014 41 S CA 0.737 59.018 58.200 0.135 0.000 0.965 41 S CB -0.102 63.162 63.200 0.106 0.000 0.785 41 S HN 0.349 nan 8.310 nan 0.000 0.495 42 R N 0.619 121.146 120.500 0.046 0.000 2.075 42 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 42 R C 2.070 178.370 176.300 -0.000 0.000 1.126 42 R CA 1.163 57.275 56.100 0.021 0.000 0.963 42 R CB -0.387 29.917 30.300 0.007 0.000 0.858 42 R HN 0.423 nan 8.270 nan 0.000 0.435 43 I N -0.353 120.213 120.570 -0.007 0.000 2.235 43 I HA -0.136 4.034 4.170 -0.000 0.000 0.241 43 I C 0.376 176.337 176.117 -0.260 0.000 1.085 43 I CA 0.898 62.105 61.300 -0.155 0.000 1.378 43 I CB -0.077 37.795 38.000 -0.213 0.000 1.076 43 I HN -0.084 nan 8.210 nan 0.000 0.415 44 F N 2.121 122.060 119.950 -0.019 0.000 2.405 44 F HA 0.231 4.758 4.527 -0.000 0.000 0.355 44 F C 0.782 176.537 175.800 -0.075 0.000 1.121 44 F CA -0.756 57.215 58.000 -0.050 0.000 1.112 44 F CB 0.119 39.076 39.000 -0.072 0.000 1.126 44 F HN 0.012 nan 8.300 nan 0.000 0.481 45 N N 5.664 124.390 118.700 0.045 0.000 2.411 45 N HA -0.025 4.715 4.740 -0.000 0.000 0.261 45 N C -1.863 173.616 175.510 -0.051 0.000 1.248 45 N CA -0.916 52.121 53.050 -0.022 0.000 0.885 45 N CB 1.283 39.699 38.487 -0.119 0.000 1.062 45 N HN 0.225 nan 8.380 nan 0.000 0.471 46 P HA -0.096 nan 4.420 nan 0.000 0.217 46 P C 1.088 178.323 177.300 -0.108 0.000 1.150 46 P CA 1.241 64.279 63.100 -0.103 0.000 0.832 46 P CB 0.336 31.999 31.700 -0.063 0.000 0.787 47 K N -0.435 119.921 120.400 -0.074 0.000 2.002 47 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 47 K C 2.086 178.627 176.600 -0.099 0.000 1.048 47 K CA 2.322 58.569 56.287 -0.067 0.000 0.930 47 K CB -1.621 30.861 32.500 -0.029 0.000 0.714 47 K HN 0.310 nan 8.250 nan 0.000 0.438 48 T N -2.928 111.538 114.554 -0.148 0.000 3.044 48 T HA 0.184 4.534 4.350 -0.000 0.000 0.250 48 T C 1.230 175.827 174.700 -0.171 0.000 1.081 48 T CA 0.784 62.773 62.100 -0.185 0.000 1.040 48 T CB 0.227 68.901 68.868 -0.324 0.000 0.962 48 T HN 0.372 nan 8.240 nan 0.000 0.506 49 G N 1.275 109.986 108.800 -0.148 0.000 2.198 49 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.260 49 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.260 49 G C -0.156 174.748 174.900 0.007 0.000 1.025 49 G CA 0.594 45.629 45.100 -0.109 0.000 0.769 49 G HN 0.748 nan 8.290 nan 0.000 0.507 50 K N -1.384 119.010 120.400 -0.011 0.000 2.509 50 K HA 0.791 5.111 4.320 -0.000 0.000 0.266 50 K C -0.719 175.886 176.600 0.009 0.000 0.987 50 K CA -0.564 55.761 56.287 0.063 0.000 0.868 50 K CB 2.261 34.707 32.500 -0.091 0.000 1.421 50 K HN 0.106 nan 8.250 nan 0.000 0.444 51 T N 0.236 114.813 114.554 0.038 0.000 2.916 51 T HA 0.447 4.797 4.350 -0.000 0.000 0.305 51 T C -1.707 173.021 174.700 0.047 0.000 1.119 51 T CA -0.575 61.512 62.100 -0.022 0.000 1.008 51 T CB 1.354 69.957 68.868 -0.441 0.000 1.129 51 T HN 0.177 nan 8.240 nan 0.000 0.480 52 V N 5.574 125.522 119.914 0.057 0.000 2.357 52 V HA 0.524 4.644 4.120 -0.000 0.000 0.284 52 V C 0.097 176.191 176.094 -0.000 0.000 1.018 52 V CA -0.679 61.628 62.300 0.013 0.000 0.841 52 V CB 1.260 33.062 31.823 -0.035 0.000 0.991 52 V HN 0.875 nan 8.190 nan 0.000 0.437 53 M N 6.233 125.838 119.600 0.008 0.000 2.268 53 M HA 0.598 5.078 4.480 -0.000 0.000 0.344 53 M C -1.564 174.794 176.300 0.098 0.000 1.106 53 M CA -0.905 54.406 55.300 0.018 0.000 1.010 53 M CB 1.600 34.184 32.600 -0.026 0.000 1.649 53 M HN 0.574 nan 8.290 nan 0.000 0.443 54 L N 5.693 127.008 121.223 0.154 0.000 2.283 54 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 54 L C -0.970 176.108 176.870 0.346 0.000 1.033 54 L CA 0.054 55.059 54.840 0.274 0.000 0.848 54 L CB 0.801 43.051 42.059 0.319 0.000 1.226 54 L HN 0.758 nan 8.230 nan 0.000 0.429 55 A N 5.387 128.386 122.820 0.299 0.000 2.260 55 A HA 0.636 4.956 4.320 -0.000 0.000 0.314 55 A C -0.534 177.209 177.584 0.265 0.000 1.257 55 A CA -0.484 51.644 52.037 0.152 0.000 0.871 55 A CB -0.111 18.923 19.000 0.057 0.000 1.166 55 A HN 0.744 nan 8.150 nan 0.000 0.522 56 F N 1.291 121.224 119.950 -0.028 0.000 2.761 56 F HA 0.312 4.839 4.527 -0.000 0.000 0.367 56 F C 0.283 176.075 175.800 -0.014 0.000 1.386 56 F CA -0.927 57.036 58.000 -0.061 0.000 1.177 56 F CB 0.551 39.463 39.000 -0.146 0.000 1.092 56 F HN 0.444 nan 8.300 nan 0.000 0.517 57 D N -1.050 119.207 120.400 -0.239 0.000 2.349 57 D HA -0.088 4.552 4.640 -0.000 0.000 0.214 57 D C 1.250 177.635 176.300 0.141 0.000 1.063 57 D CA 0.139 54.078 54.000 -0.100 0.000 0.847 57 D CB -0.709 40.014 40.800 -0.127 0.000 0.933 57 D HN 0.520 nan 8.370 nan 0.000 0.513 58 H N 1.065 120.251 119.070 0.195 0.000 2.489 58 H HA -0.023 4.533 4.556 -0.000 0.000 0.295 58 H C 2.167 177.455 175.328 -0.067 0.000 1.082 58 H CA 1.193 57.315 56.048 0.123 0.000 1.295 58 H CB -0.317 29.481 29.762 0.060 0.000 1.380 58 H HN 0.333 nan 8.280 nan 0.000 0.548 59 G N 1.589 110.476 108.800 0.145 0.000 2.516 59 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.221 59 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.221 59 G C 1.561 176.512 174.900 0.084 0.000 1.107 59 G CA 0.928 46.066 45.100 0.063 0.000 0.747 59 G HN 0.640 nan 8.290 nan 0.000 0.567 60 Y N 1.020 121.404 120.300 0.141 0.000 2.274 60 Y HA 0.041 4.591 4.550 -0.000 0.000 0.290 60 Y C 1.885 177.958 175.900 0.289 0.000 1.145 60 Y CA 1.163 59.377 58.100 0.189 0.000 1.203 60 Y CB -0.590 37.973 38.460 0.172 0.000 0.984 60 Y HN 0.315 nan 8.280 nan 0.000 0.533 61 F N -1.805 117.907 119.950 -0.397 0.000 2.746 61 F HA 0.463 4.990 4.527 -0.000 0.000 0.320 61 F C 1.349 177.072 175.800 -0.129 0.000 1.097 61 F CA -0.414 57.442 58.000 -0.241 0.000 1.195 61 F CB -0.038 38.741 39.000 -0.369 0.000 1.056 61 F HN -0.027 nan 8.300 nan 0.000 0.562 62 Q N 1.384 120.789 119.800 -0.658 0.000 2.246 62 Q HA 0.365 4.705 4.340 -0.000 0.000 0.222 62 Q C 1.198 177.052 176.000 -0.243 0.000 0.851 62 Q CA 0.262 55.711 55.803 -0.589 0.000 0.945 62 Q CB 1.285 29.562 28.738 -0.769 0.000 1.122 62 Q HN 0.604 nan 8.270 nan 0.000 0.508 63 G N 2.219 110.938 108.800 -0.135 0.000 2.601 63 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 63 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 63 G C -2.508 172.367 174.900 -0.042 0.000 1.294 63 G CA -0.697 44.369 45.100 -0.056 0.000 0.912 63 G HN 0.119 nan 8.290 nan 0.000 0.574 64 P HA 0.350 nan 4.420 nan 0.000 0.244 64 P C 0.439 177.730 177.300 -0.014 0.000 1.769 64 P CA 0.075 63.172 63.100 -0.005 0.000 1.102 64 P CB 0.285 31.986 31.700 0.001 0.000 1.937 65 T N 1.764 116.304 114.554 -0.024 0.000 2.855 65 T HA 0.063 4.413 4.350 -0.000 0.000 0.322 65 T C 0.566 175.277 174.700 0.018 0.000 1.088 65 T CA 0.412 62.498 62.100 -0.024 0.000 1.104 65 T CB -0.011 68.831 68.868 -0.042 0.000 0.996 65 T HN 0.236 nan 8.240 nan 0.000 0.549 66 T N 2.529 117.097 114.554 0.022 0.000 2.867 66 T HA 0.378 4.728 4.350 -0.000 0.000 0.297 66 T C 1.527 176.295 174.700 0.113 0.000 0.989 66 T CA 0.462 62.587 62.100 0.042 0.000 1.159 66 T CB 0.251 69.130 68.868 0.018 0.000 0.928 66 T HN 0.971 nan 8.240 nan 0.000 0.538 67 G N 2.448 111.314 108.800 0.109 0.000 2.225 67 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 67 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 67 G C 0.550 175.544 174.900 0.156 0.000 0.988 67 G CA 0.178 45.396 45.100 0.196 0.000 0.625 67 G HN 0.682 nan 8.290 nan 0.000 0.527 68 L N 0.174 121.443 121.223 0.077 0.000 2.857 68 L HA 0.411 4.750 4.340 -0.000 0.000 0.249 68 L C 1.958 178.839 176.870 0.018 0.000 1.172 68 L CA 0.206 55.047 54.840 0.002 0.000 0.980 68 L CB 0.419 42.477 42.059 -0.003 0.000 1.299 68 L HN 0.091 nan 8.230 nan 0.000 0.535 69 E N 1.037 121.250 120.200 0.021 0.000 2.049 69 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 69 E C 0.540 177.146 176.600 0.010 0.000 1.007 69 E CA 1.195 57.604 56.400 0.014 0.000 0.809 69 E CB 0.099 29.805 29.700 0.010 0.000 0.749 69 E HN 0.164 nan 8.360 nan 0.000 0.450 70 R N 0.702 121.201 120.500 -0.001 0.000 2.415 70 R HA 0.198 4.538 4.340 -0.000 0.000 0.292 70 R C 0.453 176.735 176.300 -0.031 0.000 1.295 70 R CA -0.217 55.878 56.100 -0.008 0.000 1.137 70 R CB 0.744 31.036 30.300 -0.014 0.000 1.135 70 R HN 0.112 nan 8.270 nan 0.000 0.560 71 I N 1.761 122.321 120.570 -0.017 0.000 2.208 71 I HA -0.305 3.864 4.170 -0.000 0.000 0.245 71 I C 1.910 177.976 176.117 -0.084 0.000 1.097 71 I CA 1.647 62.911 61.300 -0.060 0.000 1.363 71 I CB -0.601 37.425 38.000 0.043 0.000 1.051 71 I HN 0.498 nan 8.210 nan 0.000 0.413 72 D N 0.545 120.931 120.400 -0.024 0.000 2.218 72 D HA -0.191 4.449 4.640 -0.000 0.000 0.204 72 D C 2.085 178.342 176.300 -0.072 0.000 0.976 72 D CA 1.306 55.294 54.000 -0.020 0.000 0.853 72 D CB -0.257 40.549 40.800 0.010 0.000 0.939 72 D HN 0.388 nan 8.370 nan 0.000 0.481 73 I N -0.300 120.223 120.570 -0.079 0.000 3.136 73 I HA -0.046 4.124 4.170 -0.000 0.000 0.262 73 I C 2.106 178.152 176.117 -0.119 0.000 1.132 73 I CA 0.063 61.312 61.300 -0.085 0.000 1.450 73 I CB 0.030 37.999 38.000 -0.053 0.000 1.315 73 I HN -0.173 nan 8.210 nan 0.000 0.460 74 N N 0.865 119.499 118.700 -0.110 0.000 2.084 74 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 74 N C 1.592 176.991 175.510 -0.186 0.000 1.030 74 N CA 1.596 54.579 53.050 -0.111 0.000 0.849 74 N CB 0.121 38.568 38.487 -0.067 0.000 1.012 74 N HN 0.151 nan 8.380 nan 0.000 0.423 75 I N -0.320 120.073 120.570 -0.295 0.000 3.265 75 I HA 0.162 4.332 4.170 -0.000 0.000 0.282 75 I C 2.032 177.602 176.117 -0.912 0.000 1.207 75 I CA 0.371 61.381 61.300 -0.484 0.000 1.449 75 I CB -1.357 36.292 38.000 -0.586 0.000 1.121 75 I HN 0.048 nan 8.210 nan 0.000 0.442 76 A N 2.738 125.068 122.820 -0.817 0.000 1.892 76 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 76 A C 0.008 177.057 177.584 -0.892 0.000 1.188 76 A CA 1.945 53.325 52.037 -1.096 0.000 0.631 76 A CB -2.099 16.672 19.000 -0.381 0.000 0.822 76 A HN 0.277 nan 8.150 nan 0.000 0.447 77 P HA -0.102 nan 4.420 nan 0.000 0.222 77 P C 1.293 178.497 177.300 -0.160 0.000 1.147 77 P CA 0.801 63.766 63.100 -0.225 0.000 0.790 77 P CB -0.177 31.448 31.700 -0.126 0.000 0.780 78 L N -2.728 118.317 121.223 -0.296 0.000 2.313 78 L HA -0.041 4.299 4.340 -0.000 0.000 0.214 78 L C 2.273 179.204 176.870 0.102 0.000 1.119 78 L CA 0.683 55.501 54.840 -0.038 0.000 0.809 78 L CB -0.793 41.211 42.059 -0.091 0.000 0.933 78 L HN -0.109 nan 8.230 nan 0.000 0.449 79 F N 1.431 121.380 119.950 -0.002 0.000 2.095 79 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 79 F C 2.527 178.293 175.800 -0.056 0.000 1.104 79 F CA 1.352 59.343 58.000 -0.015 0.000 1.232 79 F CB -1.149 37.836 39.000 -0.026 0.000 0.987 79 F HN 0.266 nan 8.300 nan 0.000 0.475 80 E N -0.779 119.429 120.200 0.014 0.000 2.267 80 E HA -0.219 4.131 4.350 -0.000 0.000 0.197 80 E C 1.045 177.481 176.600 -0.273 0.000 0.998 80 E CA 1.667 57.946 56.400 -0.201 0.000 0.830 80 E CB -0.716 28.759 29.700 -0.375 0.000 0.751 80 E HN 0.565 nan 8.360 nan 0.000 0.491 81 H N 0.232 119.343 119.070 0.068 0.000 2.517 81 H HA 0.499 5.054 4.556 -0.000 0.000 0.282 81 H C 0.197 175.545 175.328 0.033 0.000 1.023 81 H CA 0.273 56.344 56.048 0.038 0.000 1.169 81 H CB 0.300 30.078 29.762 0.026 0.000 1.454 81 H HN 0.153 nan 8.280 nan 0.000 0.556 82 A N 0.625 123.519 122.820 0.123 0.000 2.337 82 A HA 0.268 4.588 4.320 -0.000 0.000 0.331 82 A C 0.455 178.064 177.584 0.043 0.000 1.137 82 A CA -0.663 51.432 52.037 0.096 0.000 0.807 82 A CB 1.447 20.536 19.000 0.149 0.000 1.250 82 A HN 0.004 nan 8.150 nan 0.000 0.468 83 D N -0.288 120.121 120.400 0.015 0.000 2.137 83 D HA 0.073 4.713 4.640 -0.000 0.000 0.202 83 D C 0.256 176.545 176.300 -0.017 0.000 0.970 83 D CA 1.686 55.687 54.000 0.003 0.000 0.837 83 D CB 0.484 41.289 40.800 0.009 0.000 0.981 83 D HN 0.285 nan 8.370 nan 0.000 0.475 84 V N 0.687 120.587 119.914 -0.023 0.000 2.932 84 V HA 0.345 4.465 4.120 -0.000 0.000 0.307 84 V C -1.531 174.561 176.094 -0.005 0.000 1.147 84 V CA -0.809 61.465 62.300 -0.045 0.000 0.951 84 V CB 2.108 33.865 31.823 -0.110 0.000 1.031 84 V HN -0.112 nan 8.190 nan 0.000 0.426 85 L N 5.990 127.202 121.223 -0.018 0.000 2.343 85 L HA 0.674 5.014 4.340 -0.000 0.000 0.275 85 L C -0.264 176.540 176.870 -0.110 0.000 1.056 85 L CA -0.498 54.354 54.840 0.021 0.000 0.804 85 L CB 1.720 43.776 42.059 -0.005 0.000 1.203 85 L HN 0.737 nan 8.230 nan 0.000 0.440 86 M N 4.546 124.021 119.600 -0.208 0.000 2.106 86 M HA 0.560 5.040 4.480 -0.000 0.000 0.288 86 M C -0.946 174.932 176.300 -0.703 0.000 0.941 86 M CA -0.245 54.851 55.300 -0.340 0.000 0.934 86 M CB 1.145 33.621 32.600 -0.207 0.000 1.551 86 M HN 0.898 nan 8.290 nan 0.000 0.437 87 C N 0.232 119.161 119.300 -0.618 0.000 3.336 87 C HA 0.905 5.365 4.460 -0.000 0.000 0.339 87 C C 0.434 175.233 174.990 -0.319 0.000 1.468 87 C CA -0.285 58.331 59.018 -0.670 0.000 1.287 87 C CB 1.368 28.540 27.740 -0.946 0.000 1.682 87 C HN 0.912 nan 8.230 nan 0.000 0.451 88 T N -1.029 113.405 114.554 -0.199 0.000 2.849 88 T HA 0.365 4.715 4.350 -0.000 0.000 0.284 88 T C 1.111 175.757 174.700 -0.089 0.000 1.004 88 T CA 0.049 62.081 62.100 -0.114 0.000 1.021 88 T CB 0.662 69.512 68.868 -0.030 0.000 1.013 88 T HN 1.113 nan 8.240 nan 0.000 0.527 89 R N 0.405 120.864 120.500 -0.070 0.000 2.115 89 R HA 0.087 4.427 4.340 -0.000 0.000 0.226 89 R C 2.275 178.562 176.300 -0.021 0.000 1.100 89 R CA 1.206 57.276 56.100 -0.051 0.000 0.980 89 R CB -1.171 29.100 30.300 -0.048 0.000 0.875 89 R HN 0.707 nan 8.270 nan 0.000 0.445 90 G N 2.065 110.861 108.800 -0.007 0.000 2.433 90 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 90 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 90 G C 1.486 176.404 174.900 0.030 0.000 1.186 90 G CA 0.733 45.842 45.100 0.015 0.000 0.779 90 G HN 0.152 nan 8.290 nan 0.000 0.543 91 I N 0.505 121.099 120.570 0.040 0.000 2.179 91 I HA -0.087 4.083 4.170 -0.000 0.000 0.242 91 I C 2.731 178.898 176.117 0.083 0.000 1.088 91 I CA 0.844 62.194 61.300 0.083 0.000 1.357 91 I CB -0.946 37.128 38.000 0.123 0.000 1.051 91 I HN 0.157 nan 8.210 nan 0.000 0.409 92 L N 1.070 122.314 121.223 0.035 0.000 2.013 92 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 92 L C 2.745 179.626 176.870 0.019 0.000 1.073 92 L CA 1.934 56.783 54.840 0.014 0.000 0.753 92 L CB -0.541 41.492 42.059 -0.043 0.000 0.890 92 L HN 0.111 nan 8.230 nan 0.000 0.432 93 R N -0.904 119.604 120.500 0.013 0.000 2.092 93 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 93 R C 2.368 178.684 176.300 0.028 0.000 1.119 93 R CA 1.489 57.596 56.100 0.013 0.000 0.970 93 R CB -0.367 29.937 30.300 0.007 0.000 0.864 93 R HN 0.658 nan 8.270 nan 0.000 0.440 94 S N -0.008 115.716 115.700 0.039 0.000 2.377 94 S HA -0.064 4.406 4.470 -0.000 0.000 0.223 94 S C 1.843 176.478 174.600 0.058 0.000 1.030 94 S CA 1.087 59.314 58.200 0.044 0.000 0.970 94 S CB 0.037 63.265 63.200 0.046 0.000 0.830 94 S HN 0.256 nan 8.310 nan 0.000 0.473 95 V N -1.883 118.081 119.914 0.084 0.000 3.382 95 V HA 0.514 4.634 4.120 -0.000 0.000 0.296 95 V C -0.181 176.009 176.094 0.160 0.000 1.529 95 V CA -0.621 61.743 62.300 0.107 0.000 1.048 95 V CB 0.197 32.085 31.823 0.108 0.000 0.878 95 V HN 0.243 nan 8.190 nan 0.000 0.442 96 V N 2.930 122.925 119.914 0.134 0.000 2.350 96 V HA 0.481 4.600 4.120 -0.000 0.000 0.276 96 V C -2.422 173.706 176.094 0.056 0.000 1.028 96 V CA -1.705 60.658 62.300 0.104 0.000 0.860 96 V CB 1.001 32.811 31.823 -0.021 0.000 0.990 96 V HN 0.278 nan 8.190 nan 0.000 0.453 97 P HA 0.225 nan 4.420 nan 0.000 0.271 97 P C -2.082 175.227 177.300 0.015 0.000 1.226 97 P CA -1.371 61.765 63.100 0.060 0.000 0.765 97 P CB 0.496 32.252 31.700 0.093 0.000 0.835 98 P HA -0.216 nan 4.420 nan 0.000 0.217 98 P C 1.059 178.356 177.300 -0.005 0.000 1.148 98 P CA 1.613 64.708 63.100 -0.008 0.000 0.828 98 P CB -0.241 31.458 31.700 -0.001 0.000 0.783 99 A N -1.209 121.617 122.820 0.011 0.000 2.239 99 A HA -0.074 4.246 4.320 -0.000 0.000 0.209 99 A C 1.865 179.461 177.584 0.019 0.000 1.171 99 A CA 1.374 53.420 52.037 0.015 0.000 0.768 99 A CB -1.584 17.429 19.000 0.021 0.000 0.790 99 A HN 0.179 nan 8.150 nan 0.000 0.478 100 T N 0.263 114.828 114.554 0.018 0.000 2.897 100 T HA -0.173 4.176 4.350 -0.000 0.000 0.271 100 T C 1.084 175.784 174.700 0.000 0.000 1.084 100 T CA 1.114 63.231 62.100 0.028 0.000 1.123 100 T CB -0.516 68.330 68.868 -0.037 0.000 0.865 100 T HN 0.677 nan 8.240 nan 0.000 0.496 101 N N 0.710 119.402 118.700 -0.014 0.000 2.710 101 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 101 N C -0.261 175.238 175.510 -0.018 0.000 1.059 101 N CA 0.486 53.529 53.050 -0.012 0.000 0.720 101 N CB -0.739 37.749 38.487 0.001 0.000 0.983 101 N HN 0.439 nan 8.380 nan 0.000 0.544 102 R N -0.203 120.272 120.500 -0.041 0.000 2.740 102 R HA 0.610 4.949 4.340 -0.000 0.000 0.282 102 R C -2.453 173.814 176.300 -0.054 0.000 0.969 102 R CA -1.922 54.153 56.100 -0.040 0.000 0.918 102 R CB 1.129 31.403 30.300 -0.043 0.000 1.175 102 R HN -0.048 nan 8.270 nan 0.000 0.464 103 P HA 0.032 nan 4.420 nan 0.000 0.268 103 P C -1.170 176.088 177.300 -0.070 0.000 1.204 103 P CA -0.367 62.704 63.100 -0.048 0.000 0.768 103 P CB 0.830 32.504 31.700 -0.043 0.000 0.842 104 V N 1.591 121.458 119.914 -0.077 0.000 2.715 104 V HA 0.600 4.720 4.120 -0.000 0.000 0.310 104 V C -0.762 175.273 176.094 -0.099 0.000 1.054 104 V CA -0.882 61.358 62.300 -0.101 0.000 0.928 104 V CB 2.380 34.131 31.823 -0.119 0.000 1.007 104 V HN 0.170 nan 8.190 nan 0.000 0.437 105 V N 6.033 125.875 119.914 -0.119 0.000 2.313 105 V HA 0.393 4.513 4.120 -0.000 0.000 0.278 105 V C 0.166 176.173 176.094 -0.144 0.000 1.017 105 V CA -0.422 61.810 62.300 -0.114 0.000 0.823 105 V CB 1.176 32.932 31.823 -0.112 0.000 1.010 105 V HN 0.848 nan 8.190 nan 0.000 0.443 106 L N 5.095 126.240 121.223 -0.129 0.000 2.410 106 L HA 0.364 4.703 4.340 -0.000 0.000 0.273 106 L C 0.794 177.567 176.870 -0.162 0.000 1.152 106 L CA -0.301 54.452 54.840 -0.145 0.000 0.855 106 L CB 0.701 42.692 42.059 -0.114 0.000 1.129 106 L HN 0.653 nan 8.230 nan 0.000 0.463 107 R N 3.970 124.349 120.500 -0.201 0.000 2.316 107 R HA 0.279 4.619 4.340 -0.000 0.000 0.314 107 R C 0.023 176.177 176.300 -0.245 0.000 1.069 107 R CA 0.413 56.365 56.100 -0.247 0.000 0.959 107 R CB 0.917 31.034 30.300 -0.306 0.000 0.987 107 R HN 0.637 nan 8.270 nan 0.000 0.446 108 A N 3.379 126.062 122.820 -0.227 0.000 2.564 108 A HA 0.262 4.582 4.320 -0.000 0.000 0.279 108 A C -0.309 177.164 177.584 -0.185 0.000 1.232 108 A CA 0.050 51.981 52.037 -0.177 0.000 0.950 108 A CB -0.105 18.821 19.000 -0.123 0.000 1.138 108 A HN 0.809 nan 8.150 nan 0.000 0.526 109 S N -1.629 113.902 115.700 -0.281 0.000 2.689 109 S HA 0.948 5.417 4.470 -0.000 0.000 0.306 109 S C 0.137 174.552 174.600 -0.308 0.000 1.104 109 S CA -0.156 57.909 58.200 -0.225 0.000 0.973 109 S CB 1.957 65.056 63.200 -0.168 0.000 1.121 109 S HN 1.489 nan 8.310 nan 0.000 0.523 110 G N -0.827 107.928 108.800 -0.076 0.000 2.356 110 G HA2 0.613 4.573 3.960 -0.000 0.000 0.281 110 G HA3 0.613 4.573 3.960 -0.000 0.000 0.281 110 G C 0.001 174.979 174.900 0.129 0.000 1.246 110 G CA 0.223 45.389 45.100 0.111 0.000 0.889 110 G HN 2.089 nan 8.290 nan 0.000 0.486 111 A N -1.130 121.776 122.820 0.145 0.000 3.080 111 A HA -0.095 4.225 4.320 -0.000 0.000 0.254 111 A C 0.462 178.086 177.584 0.065 0.000 1.277 111 A CA 1.908 53.990 52.037 0.076 0.000 1.065 111 A CB -2.530 16.482 19.000 0.021 0.000 1.160 111 A HN 2.475 nan 8.150 nan 0.000 0.886 112 N N 0.135 118.911 118.700 0.127 0.000 2.483 112 N HA 0.802 5.542 4.740 -0.000 0.000 0.285 112 N C -0.342 175.264 175.510 0.161 0.000 1.210 112 N CA 0.043 53.150 53.050 0.095 0.000 0.931 112 N CB 1.333 39.848 38.487 0.046 0.000 1.220 112 N HN 0.619 nan 8.380 nan 0.000 0.542 113 S N -0.911 114.872 115.700 0.138 0.000 2.632 113 S HA 0.397 4.867 4.470 -0.000 0.000 0.289 113 S C 1.171 175.870 174.600 0.164 0.000 1.115 113 S CA -0.986 57.298 58.200 0.140 0.000 0.889 113 S CB 1.015 64.258 63.200 0.073 0.000 1.116 113 S HN 0.686 nan 8.310 nan 0.000 0.486 114 I N -1.182 119.459 120.570 0.118 0.000 3.334 114 I HA 0.124 4.294 4.170 -0.000 0.000 0.282 114 I C 0.596 176.750 176.117 0.063 0.000 1.313 114 I CA 0.948 62.308 61.300 0.100 0.000 1.396 114 I CB -0.521 37.481 38.000 0.004 0.000 1.054 114 I HN 0.474 nan 8.210 nan 0.000 0.495 115 L N 1.057 122.311 121.223 0.052 0.000 2.567 115 L HA 0.423 4.763 4.340 -0.000 0.000 0.225 115 L C 1.146 178.041 176.870 0.040 0.000 1.119 115 L CA 0.156 55.018 54.840 0.037 0.000 0.871 115 L CB -0.129 41.947 42.059 0.028 0.000 1.036 115 L HN 0.441 nan 8.230 nan 0.000 0.459 116 A N -0.287 122.563 122.820 0.051 0.000 2.548 116 A HA 0.462 4.782 4.320 -0.000 0.000 0.282 116 A C -0.853 176.760 177.584 0.049 0.000 1.288 116 A CA -0.471 51.593 52.037 0.045 0.000 0.748 116 A CB 0.757 19.778 19.000 0.036 0.000 1.339 116 A HN 0.034 nan 8.150 nan 0.000 0.475 117 E N -0.218 120.014 120.200 0.053 0.000 2.480 117 E HA 0.124 4.474 4.350 -0.000 0.000 0.258 117 E C 0.612 177.211 176.600 -0.000 0.000 0.984 117 E CA 0.046 56.480 56.400 0.057 0.000 0.930 117 E CB 0.443 30.238 29.700 0.159 0.000 0.936 117 E HN 0.643 nan 8.360 nan 0.000 0.466 118 L N 4.036 125.240 121.223 -0.032 0.000 2.083 118 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 118 L C 1.852 178.509 176.870 -0.356 0.000 1.083 118 L CA 2.354 57.135 54.840 -0.098 0.000 0.752 118 L CB -0.555 41.483 42.059 -0.036 0.000 0.899 118 L HN 0.695 nan 8.230 nan 0.000 0.433 119 S N -1.190 114.209 115.700 -0.501 0.000 2.607 119 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 119 S C 1.087 175.471 174.600 -0.360 0.000 0.969 119 S CA 0.073 57.665 58.200 -1.013 0.000 0.927 119 S CB -1.020 61.768 63.200 -0.687 0.000 0.772 119 S HN 0.516 nan 8.310 nan 0.000 0.533 120 N N 2.931 121.474 118.700 -0.261 0.000 2.895 120 N HA 0.184 4.924 4.740 -0.000 0.000 0.277 120 N C -0.806 174.564 175.510 -0.235 0.000 1.185 120 N CA 0.111 52.872 53.050 -0.481 0.000 1.106 120 N CB -0.194 37.938 38.487 -0.592 0.000 1.422 120 N HN 0.557 nan 8.380 nan 0.000 0.521 121 E N 0.214 120.356 120.200 -0.096 0.000 2.244 121 E HA 0.743 5.093 4.350 -0.000 0.000 0.266 121 E C -0.985 175.611 176.600 -0.008 0.000 0.914 121 E CA -1.069 55.342 56.400 0.018 0.000 0.794 121 E CB 1.796 31.590 29.700 0.158 0.000 1.210 121 E HN 0.448 nan 8.360 nan 0.000 0.414 122 A N 1.429 124.243 122.820 -0.009 0.000 2.485 122 A HA 0.550 4.870 4.320 -0.000 0.000 0.292 122 A C -0.757 176.811 177.584 -0.027 0.000 1.147 122 A CA -0.651 51.374 52.037 -0.019 0.000 0.750 122 A CB 1.139 20.123 19.000 -0.026 0.000 1.331 122 A HN 0.365 nan 8.150 nan 0.000 0.419 123 V N 0.871 120.766 119.914 -0.032 0.000 2.585 123 V HA 0.329 4.449 4.120 -0.000 0.000 0.296 123 V C 1.226 177.292 176.094 -0.047 0.000 1.035 123 V CA 1.083 63.355 62.300 -0.047 0.000 1.084 123 V CB 0.967 32.765 31.823 -0.042 0.000 0.953 123 V HN 1.180 nan 8.190 nan 0.000 0.483 124 A N 5.836 128.616 122.820 -0.067 0.000 2.390 124 A HA 0.611 4.931 4.320 -0.000 0.000 0.232 124 A C -0.015 177.537 177.584 -0.055 0.000 1.233 124 A CA 0.155 52.156 52.037 -0.060 0.000 0.907 124 A CB -0.045 18.904 19.000 -0.086 0.000 0.967 124 A HN 0.940 nan 8.150 nan 0.000 0.512 125 L N -3.682 117.508 121.223 -0.056 0.000 2.724 125 L HA 0.627 4.967 4.340 -0.000 0.000 0.258 125 L C -0.459 176.386 176.870 -0.042 0.000 0.967 125 L CA -1.036 53.776 54.840 -0.046 0.000 0.891 125 L CB 0.625 42.652 42.059 -0.052 0.000 1.456 125 L HN 0.095 nan 8.230 nan 0.000 0.416 126 S N 0.782 116.462 115.700 -0.032 0.000 2.580 126 S HA 0.416 4.886 4.470 -0.000 0.000 0.274 126 S C 1.034 175.616 174.600 -0.030 0.000 1.329 126 S CA -0.057 58.126 58.200 -0.028 0.000 1.036 126 S CB 0.900 64.087 63.200 -0.021 0.000 0.919 126 S HN 0.931 nan 8.310 nan 0.000 0.515 127 M N 1.509 121.091 119.600 -0.029 0.000 2.267 127 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 127 M C 1.424 177.710 176.300 -0.023 0.000 1.063 127 M CA 1.905 57.188 55.300 -0.028 0.000 1.090 127 M CB -1.105 31.480 32.600 -0.024 0.000 1.392 127 M HN 0.962 nan 8.290 nan 0.000 0.422 128 D N -0.342 120.046 120.400 -0.020 0.000 2.106 128 D HA -0.252 4.388 4.640 -0.000 0.000 0.191 128 D C 1.671 177.960 176.300 -0.018 0.000 0.997 128 D CA 2.047 56.037 54.000 -0.016 0.000 0.834 128 D CB -0.293 40.498 40.800 -0.015 0.000 0.956 128 D HN 0.495 nan 8.370 nan 0.000 0.448 129 D N -0.978 119.409 120.400 -0.021 0.000 2.149 129 D HA 0.019 4.659 4.640 -0.000 0.000 0.201 129 D C 1.991 178.275 176.300 -0.027 0.000 0.972 129 D CA 1.305 55.292 54.000 -0.022 0.000 0.835 129 D CB -0.414 40.371 40.800 -0.024 0.000 0.966 129 D HN 0.292 nan 8.370 nan 0.000 0.476 130 A N -0.050 122.751 122.820 -0.032 0.000 1.908 130 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 130 A C 2.496 180.063 177.584 -0.029 0.000 1.181 130 A CA 1.585 53.600 52.037 -0.037 0.000 0.627 130 A CB -0.827 18.148 19.000 -0.041 0.000 0.818 130 A HN 0.202 nan 8.150 nan 0.000 0.445 131 V N -0.182 119.719 119.914 -0.022 0.000 2.427 131 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 131 V C 2.615 178.701 176.094 -0.013 0.000 1.051 131 V CA 2.115 64.406 62.300 -0.014 0.000 1.048 131 V CB -0.743 31.074 31.823 -0.011 0.000 0.666 131 V HN 0.678 nan 8.190 nan 0.000 0.456 132 R N -0.181 120.310 120.500 -0.015 0.000 2.152 132 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 132 R C 1.849 178.140 176.300 -0.015 0.000 1.117 132 R CA 1.338 57.430 56.100 -0.013 0.000 0.981 132 R CB -0.123 30.169 30.300 -0.013 0.000 0.870 132 R HN 0.449 nan 8.270 nan 0.000 0.451 133 L N 0.606 121.816 121.223 -0.021 0.000 2.592 133 L HA 0.083 4.423 4.340 -0.000 0.000 0.227 133 L C 0.170 177.025 176.870 -0.025 0.000 1.127 133 L CA -0.140 54.684 54.840 -0.025 0.000 0.884 133 L CB -0.108 41.930 42.059 -0.035 0.000 1.065 133 L HN 0.298 nan 8.230 nan 0.000 0.457 134 N N 0.357 119.046 118.700 -0.019 0.000 2.740 134 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 134 N C -0.222 175.274 175.510 -0.022 0.000 1.062 134 N CA 0.584 53.626 53.050 -0.014 0.000 0.704 134 N CB -0.977 37.503 38.487 -0.011 0.000 0.968 134 N HN 0.193 nan 8.380 nan 0.000 0.547 135 S N -0.725 114.957 115.700 -0.029 0.000 2.603 135 S HA 0.200 4.670 4.470 -0.000 0.000 0.268 135 S C 1.428 176.011 174.600 -0.029 0.000 1.317 135 S CA -0.229 57.947 58.200 -0.039 0.000 1.012 135 S CB 1.379 64.550 63.200 -0.049 0.000 0.926 135 S HN 0.467 nan 8.310 nan 0.000 0.539 136 C N 1.210 120.490 119.300 -0.034 0.000 2.634 136 C HA 0.637 5.097 4.460 -0.000 0.000 0.268 136 C C 1.143 176.122 174.990 -0.020 0.000 1.322 136 C CA 0.285 59.290 59.018 -0.022 0.000 1.737 136 C CB -1.420 26.304 27.740 -0.027 0.000 1.976 136 C HN 0.919 nan 8.230 nan 0.000 0.547 137 A N -0.338 122.461 122.820 -0.035 0.000 2.567 137 A HA 0.600 4.920 4.320 -0.000 0.000 0.291 137 A C -1.276 176.275 177.584 -0.055 0.000 1.048 137 A CA -0.145 51.872 52.037 -0.034 0.000 0.661 137 A CB 0.364 19.352 19.000 -0.019 0.000 1.288 137 A HN 0.602 nan 8.150 nan 0.000 0.424 138 V N -1.965 117.916 119.914 -0.056 0.000 2.769 138 V HA 1.006 5.126 4.120 -0.000 0.000 0.312 138 V C 0.104 176.149 176.094 -0.081 0.000 1.061 138 V CA -0.242 62.013 62.300 -0.075 0.000 0.931 138 V CB 1.124 32.905 31.823 -0.069 0.000 1.010 138 V HN 2.372 nan 8.190 nan 0.000 0.433 139 A N 2.443 125.199 122.820 -0.108 0.000 2.401 139 A HA 1.080 5.400 4.320 -0.000 0.000 0.310 139 A C -0.207 177.292 177.584 -0.142 0.000 1.075 139 A CA -0.191 51.777 52.037 -0.114 0.000 0.746 139 A CB 1.797 20.725 19.000 -0.121 0.000 1.277 139 A HN 2.404 nan 8.150 nan 0.000 0.425 140 A N 0.911 123.653 122.820 -0.129 0.000 2.594 140 A HA 0.743 5.063 4.320 -0.000 0.000 0.291 140 A C -1.276 176.224 177.584 -0.140 0.000 1.105 140 A CA -0.604 51.348 52.037 -0.142 0.000 0.694 140 A CB 1.200 20.134 19.000 -0.109 0.000 1.291 140 A HN 0.712 nan 8.150 nan 0.000 0.410 141 Q N 0.293 119.998 119.800 -0.157 0.000 2.230 141 Q HA 0.485 4.825 4.340 -0.000 0.000 0.253 141 Q C -0.772 175.051 176.000 -0.295 0.000 0.919 141 Q CA -0.427 55.211 55.803 -0.275 0.000 0.908 141 Q CB 2.076 30.573 28.738 -0.402 0.000 1.245 141 Q HN 0.711 nan 8.270 nan 0.000 0.437 142 V N 3.289 123.012 119.914 -0.319 0.000 2.581 142 V HA 0.414 4.533 4.120 -0.000 0.000 0.303 142 V C -1.608 174.318 176.094 -0.281 0.000 1.041 142 V CA -0.460 61.730 62.300 -0.184 0.000 0.907 142 V CB 1.136 32.914 31.823 -0.075 0.000 0.994 142 V HN 0.721 nan 8.190 nan 0.000 0.442 143 Y N 6.553 126.912 120.300 0.099 0.000 2.658 143 Y HA 0.486 5.036 4.550 -0.000 0.000 0.362 143 Y C 0.397 176.382 175.900 0.142 0.000 1.017 143 Y CA -1.050 57.132 58.100 0.137 0.000 1.134 143 Y CB 0.481 39.018 38.460 0.129 0.000 1.144 143 Y HN 0.400 nan 8.280 nan 0.000 0.655 144 I N 1.048 121.765 120.570 0.246 0.000 2.815 144 I HA 0.022 4.192 4.170 -0.000 0.000 0.291 144 I C 1.491 177.778 176.117 0.284 0.000 1.209 144 I CA 1.153 62.576 61.300 0.205 0.000 1.431 144 I CB -0.086 37.964 38.000 0.083 0.000 1.351 144 I HN 0.842 nan 8.210 nan 0.000 0.585 145 G N 4.459 113.376 108.800 0.196 0.000 2.267 145 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 145 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 145 G C 0.544 175.503 174.900 0.098 0.000 0.998 145 G CA 0.450 45.637 45.100 0.146 0.000 0.620 145 G HN 0.614 nan 8.290 nan 0.000 0.529 146 S N -0.426 115.355 115.700 0.135 0.000 2.655 146 S HA 0.453 4.923 4.470 -0.000 0.000 0.265 146 S C 1.259 175.861 174.600 0.004 0.000 1.240 146 S CA 0.361 58.601 58.200 0.067 0.000 0.986 146 S CB 1.694 64.938 63.200 0.073 0.000 0.985 146 S HN 0.480 nan 8.310 nan 0.000 0.562 147 E N -0.288 119.862 120.200 -0.083 0.000 2.110 147 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 147 E C -0.184 176.179 176.600 -0.394 0.000 0.988 147 E CA 1.354 57.597 56.400 -0.260 0.000 0.804 147 E CB -0.049 29.427 29.700 -0.374 0.000 0.745 147 E HN 0.703 nan 8.360 nan 0.000 0.458 148 Y N 0.623 120.924 120.300 0.001 0.000 2.801 148 Y HA 0.178 4.727 4.550 -0.000 0.000 0.318 148 Y C 1.342 177.306 175.900 0.108 0.000 1.073 148 Y CA -0.270 57.854 58.100 0.040 0.000 1.360 148 Y CB 0.238 38.695 38.460 -0.006 0.000 1.220 148 Y HN 0.141 nan 8.280 nan 0.000 0.536 149 E N -0.196 120.125 120.200 0.201 0.000 2.153 149 E HA -0.287 4.062 4.350 -0.000 0.000 0.194 149 E C 1.528 178.256 176.600 0.215 0.000 0.988 149 E CA 1.425 57.959 56.400 0.223 0.000 0.811 149 E CB 0.075 29.877 29.700 0.170 0.000 0.746 149 E HN 0.699 nan 8.360 nan 0.000 0.466 150 H N 0.488 119.621 119.070 0.104 0.000 2.293 150 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 150 H C 2.195 177.583 175.328 0.100 0.000 1.082 150 H CA 2.394 58.492 56.048 0.084 0.000 1.308 150 H CB -0.187 29.613 29.762 0.064 0.000 1.375 150 H HN 0.076 nan 8.280 nan 0.000 0.495 151 Q N 0.527 120.420 119.800 0.156 0.000 2.112 151 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 151 Q C 2.619 178.647 176.000 0.045 0.000 0.987 151 Q CA 2.322 58.169 55.803 0.073 0.000 0.858 151 Q CB -0.720 28.116 28.738 0.164 0.000 0.905 151 Q HN 0.630 nan 8.270 nan 0.000 0.420 152 S N -0.815 114.965 115.700 0.133 0.000 2.370 152 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 152 S C 2.016 176.635 174.600 0.031 0.000 1.033 152 S CA 1.425 59.705 58.200 0.133 0.000 1.011 152 S CB -0.653 62.711 63.200 0.273 0.000 0.852 152 S HN 0.453 nan 8.310 nan 0.000 0.457 153 I N 1.625 122.196 120.570 0.001 0.000 2.286 153 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 153 I C 2.786 178.856 176.117 -0.079 0.000 1.104 153 I CA 1.184 62.461 61.300 -0.039 0.000 1.397 153 I CB -0.312 37.666 38.000 -0.036 0.000 1.072 153 I HN 0.230 nan 8.210 nan 0.000 0.417 154 K N 0.756 121.071 120.400 -0.141 0.000 2.113 154 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 154 K C 1.901 178.457 176.600 -0.074 0.000 1.047 154 K CA 1.655 57.859 56.287 -0.138 0.000 0.928 154 K CB -0.263 32.124 32.500 -0.189 0.000 0.716 154 K HN 0.309 nan 8.250 nan 0.000 0.446 155 N N 0.891 119.560 118.700 -0.052 0.000 2.084 155 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 155 N C 1.707 177.189 175.510 -0.046 0.000 1.030 155 N CA 1.007 54.033 53.050 -0.040 0.000 0.849 155 N CB -0.217 38.255 38.487 -0.025 0.000 1.012 155 N HN 0.086 nan 8.380 nan 0.000 0.423 156 I N 1.336 121.878 120.570 -0.047 0.000 2.179 156 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 156 I C 2.257 178.348 176.117 -0.044 0.000 1.088 156 I CA 0.680 61.951 61.300 -0.048 0.000 1.357 156 I CB -0.990 36.981 38.000 -0.047 0.000 1.051 156 I HN 0.082 nan 8.210 nan 0.000 0.409 157 I N 0.551 121.093 120.570 -0.046 0.000 2.118 157 I HA -0.394 3.776 4.170 -0.000 0.000 0.241 157 I C 2.761 178.856 176.117 -0.037 0.000 1.070 157 I CA 1.839 63.115 61.300 -0.041 0.000 1.327 157 I CB -0.340 37.632 38.000 -0.046 0.000 1.034 157 I HN 0.368 nan 8.210 nan 0.000 0.405 158 Q N 1.043 120.820 119.800 -0.039 0.000 2.124 158 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 158 Q C 2.274 178.254 176.000 -0.033 0.000 0.977 158 Q CA 1.505 57.288 55.803 -0.033 0.000 0.850 158 Q CB -0.138 28.580 28.738 -0.033 0.000 0.901 158 Q HN 0.530 nan 8.270 nan 0.000 0.429 159 L N 0.127 121.328 121.223 -0.038 0.000 2.056 159 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 159 L C 2.447 179.297 176.870 -0.034 0.000 1.078 159 L CA 0.853 55.670 54.840 -0.039 0.000 0.749 159 L CB -0.349 41.682 42.059 -0.047 0.000 0.901 159 L HN 0.176 nan 8.230 nan 0.000 0.433 160 V N -0.414 119.481 119.914 -0.033 0.000 2.343 160 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 160 V C 2.111 178.191 176.094 -0.025 0.000 1.051 160 V CA 1.824 64.106 62.300 -0.029 0.000 1.036 160 V CB -0.555 31.250 31.823 -0.029 0.000 0.654 160 V HN 0.415 nan 8.190 nan 0.000 0.451 161 D N 0.493 120.878 120.400 -0.024 0.000 2.123 161 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 161 D C 2.199 178.487 176.300 -0.019 0.000 0.992 161 D CA 1.809 55.797 54.000 -0.020 0.000 0.833 161 D CB -0.271 40.518 40.800 -0.019 0.000 0.954 161 D HN 0.461 nan 8.370 nan 0.000 0.455 162 A N 0.382 123.190 122.820 -0.021 0.000 1.897 162 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 162 A C 2.363 179.936 177.584 -0.019 0.000 1.181 162 A CA 1.832 53.858 52.037 -0.019 0.000 0.620 162 A CB -0.892 18.095 19.000 -0.022 0.000 0.821 162 A HN 0.297 nan 8.150 nan 0.000 0.443 163 G N -0.953 107.834 108.800 -0.021 0.000 2.422 163 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.218 163 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.218 163 G C 1.445 176.336 174.900 -0.016 0.000 1.140 163 G CA 1.152 46.240 45.100 -0.020 0.000 0.775 163 G HN 0.314 nan 8.290 nan 0.000 0.545 164 M N 0.658 120.248 119.600 -0.017 0.000 2.229 164 M HA 0.050 4.530 4.480 -0.000 0.000 0.264 164 M C 2.279 178.573 176.300 -0.011 0.000 1.063 164 M CA 0.921 56.212 55.300 -0.015 0.000 1.114 164 M CB -0.761 31.829 32.600 -0.016 0.000 1.387 164 M HN 0.220 nan 8.290 nan 0.000 0.420 165 K N -0.905 119.488 120.400 -0.011 0.000 2.280 165 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 165 K C 1.672 178.269 176.600 -0.005 0.000 1.047 165 K CA 0.851 57.133 56.287 -0.008 0.000 0.942 165 K CB 0.216 32.710 32.500 -0.009 0.000 0.739 165 K HN 0.161 nan 8.250 nan 0.000 0.457 166 V N -0.811 119.100 119.914 -0.005 0.000 3.382 166 V HA 0.164 4.284 4.120 -0.000 0.000 0.296 166 V C 0.455 176.552 176.094 0.005 0.000 1.529 166 V CA 0.675 62.975 62.300 -0.001 0.000 1.048 166 V CB 1.076 32.896 31.823 -0.005 0.000 0.878 166 V HN 0.494 nan 8.190 nan 0.000 0.442 167 G N 1.279 110.080 108.800 0.001 0.000 2.132 167 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 167 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 167 G C -0.104 174.794 174.900 -0.003 0.000 0.989 167 G CA 0.431 45.534 45.100 0.004 0.000 0.676 167 G HN 0.432 nan 8.290 nan 0.000 0.522 168 M N 1.554 121.149 119.600 -0.008 0.000 2.080 168 M HA 0.612 5.091 4.480 -0.000 0.000 0.350 168 M C -2.384 173.907 176.300 -0.015 0.000 1.173 168 M CA -2.847 52.446 55.300 -0.012 0.000 1.052 168 M CB 1.208 33.798 32.600 -0.017 0.000 1.577 168 M HN -0.057 nan 8.290 nan 0.000 0.455 169 P HA 0.288 nan 4.420 nan 0.000 0.275 169 P C -1.114 176.178 177.300 -0.013 0.000 1.228 169 P CA -0.299 62.797 63.100 -0.006 0.000 0.786 169 P CB 0.699 32.408 31.700 0.016 0.000 0.927 170 T N 2.895 117.439 114.554 -0.016 0.000 2.823 170 T HA 0.516 4.866 4.350 -0.000 0.000 0.279 170 T C -0.260 174.426 174.700 -0.022 0.000 0.998 170 T CA -0.402 61.682 62.100 -0.027 0.000 0.994 170 T CB 0.564 69.411 68.868 -0.035 0.000 0.960 170 T HN 0.315 nan 8.240 nan 0.000 0.448 171 M N 3.210 122.790 119.600 -0.033 0.000 2.149 171 M HA 0.633 5.112 4.480 -0.000 0.000 0.342 171 M C -0.626 175.642 176.300 -0.055 0.000 1.068 171 M CA -0.842 54.439 55.300 -0.031 0.000 0.991 171 M CB 0.780 33.361 32.600 -0.032 0.000 1.596 171 M HN 0.714 nan 8.290 nan 0.000 0.439 172 A N 5.237 128.026 122.820 -0.052 0.000 2.274 172 A HA 0.637 4.956 4.320 -0.000 0.000 0.309 172 A C -0.798 176.739 177.584 -0.078 0.000 1.226 172 A CA -0.589 51.407 52.037 -0.069 0.000 0.853 172 A CB 0.459 19.423 19.000 -0.059 0.000 1.146 172 A HN 0.649 nan 8.150 nan 0.000 0.518 173 V N 2.609 122.460 119.914 -0.104 0.000 2.435 173 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 173 V C 0.665 176.686 176.094 -0.122 0.000 1.030 173 V CA -0.334 61.897 62.300 -0.114 0.000 0.881 173 V CB 1.461 33.214 31.823 -0.118 0.000 0.983 173 V HN 0.961 nan 8.190 nan 0.000 0.445 174 T N 1.477 115.995 114.554 -0.061 0.000 2.739 174 T HA 0.575 4.925 4.350 -0.000 0.000 0.298 174 T C 0.381 175.171 174.700 0.150 0.000 0.929 174 T CA -0.218 61.910 62.100 0.047 0.000 1.014 174 T CB 0.677 69.668 68.868 0.204 0.000 0.914 174 T HN 0.945 nan 8.240 nan 0.000 0.509 175 G N 2.267 111.056 108.800 -0.018 0.000 2.412 175 G HA2 0.614 4.574 3.960 -0.000 0.000 0.318 175 G HA3 0.614 4.574 3.960 -0.000 0.000 0.318 175 G C -0.682 174.449 174.900 0.385 0.000 1.146 175 G CA -0.752 44.432 45.100 0.140 0.000 0.882 175 G HN 0.799 nan 8.290 nan 0.000 0.501 183 D N -1.250 119.106 120.400 -0.073 0.000 2.506 183 D HA 0.020 4.660 4.640 -0.000 0.000 0.254 183 D C 0.767 177.179 176.300 0.187 0.000 1.089 183 D CA -0.633 53.425 54.000 0.098 0.000 1.050 183 D CB 0.737 41.569 40.800 0.053 0.000 1.221 183 D HN -0.085 nan 8.370 nan 0.000 0.589 184 Q N 0.465 120.392 119.800 0.211 0.000 2.045 184 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 184 Q C 2.041 178.131 176.000 0.150 0.000 0.991 184 Q CA 2.304 58.239 55.803 0.220 0.000 0.851 184 Q CB -0.207 28.609 28.738 0.130 0.000 0.911 184 Q HN 0.702 nan 8.270 nan 0.000 0.418 185 R N -0.839 119.717 120.500 0.094 0.000 2.117 185 R HA -0.229 4.111 4.340 -0.000 0.000 0.243 185 R C 2.271 178.598 176.300 0.044 0.000 1.143 185 R CA 1.794 57.927 56.100 0.056 0.000 0.968 185 R CB -1.119 29.209 30.300 0.047 0.000 0.863 185 R HN 0.415 nan 8.270 nan 0.000 0.444 186 Y N 0.942 121.191 120.300 -0.084 0.000 2.133 186 Y HA -0.153 4.397 4.550 -0.000 0.000 0.287 186 Y C 1.748 177.567 175.900 -0.136 0.000 1.134 186 Y CA 1.664 59.663 58.100 -0.169 0.000 1.133 186 Y CB -0.482 37.774 38.460 -0.339 0.000 0.987 186 Y HN -0.022 nan 8.280 nan 0.000 0.502 187 F N 0.014 119.950 119.950 -0.024 0.000 2.269 187 F HA -0.166 4.361 4.527 -0.000 0.000 0.301 187 F C 2.680 178.383 175.800 -0.161 0.000 1.082 187 F CA 1.491 59.421 58.000 -0.117 0.000 1.360 187 F CB -1.063 38.004 39.000 0.112 0.000 1.041 187 F HN 0.016 nan 8.300 nan 0.000 0.512 188 S N 0.328 116.056 115.700 0.046 0.000 2.356 188 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 188 S C 2.106 176.658 174.600 -0.081 0.000 1.032 188 S CA 1.245 59.433 58.200 -0.021 0.000 1.005 188 S CB -0.643 62.547 63.200 -0.016 0.000 0.867 188 S HN 0.329 nan 8.310 nan 0.000 0.449 189 L N 1.595 122.735 121.223 -0.139 0.000 1.989 189 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 189 L C 2.338 179.103 176.870 -0.176 0.000 1.071 189 L CA 2.099 56.848 54.840 -0.152 0.000 0.749 189 L CB -0.820 41.134 42.059 -0.175 0.000 0.890 189 L HN 0.262 nan 8.230 nan 0.000 0.431 190 A N -1.215 121.428 122.820 -0.296 0.000 1.898 190 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 190 A C 2.331 179.858 177.584 -0.096 0.000 1.181 190 A CA 2.265 54.169 52.037 -0.222 0.000 0.620 190 A CB -1.350 17.463 19.000 -0.312 0.000 0.819 190 A HN 0.625 nan 8.150 nan 0.000 0.442 191 T N -1.766 112.752 114.554 -0.060 0.000 2.777 191 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 191 T C 1.977 176.645 174.700 -0.053 0.000 1.040 191 T CA 1.459 63.535 62.100 -0.040 0.000 1.141 191 T CB -0.270 68.578 68.868 -0.034 0.000 0.868 191 T HN 0.382 nan 8.240 nan 0.000 0.444 192 R N 1.545 122.010 120.500 -0.060 0.000 2.066 192 R HA 0.150 4.490 4.340 -0.000 0.000 0.232 192 R C 2.385 178.656 176.300 -0.048 0.000 1.131 192 R CA 1.249 57.316 56.100 -0.055 0.000 0.955 192 R CB -1.027 29.241 30.300 -0.054 0.000 0.851 192 R HN 0.533 nan 8.270 nan 0.000 0.432 193 I N 0.543 121.083 120.570 -0.050 0.000 2.118 193 I HA -0.310 3.859 4.170 -0.000 0.000 0.241 193 I C 2.348 178.444 176.117 -0.036 0.000 1.070 193 I CA 1.598 62.875 61.300 -0.038 0.000 1.327 193 I CB -0.820 37.158 38.000 -0.036 0.000 1.034 193 I HN 0.337 nan 8.210 nan 0.000 0.405 194 A N 1.009 123.805 122.820 -0.041 0.000 1.892 194 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 194 A C 2.556 180.117 177.584 -0.039 0.000 1.188 194 A CA 2.458 54.471 52.037 -0.040 0.000 0.631 194 A CB -0.958 18.015 19.000 -0.044 0.000 0.822 194 A HN 0.492 nan 8.150 nan 0.000 0.447 195 A N -0.814 121.981 122.820 -0.041 0.000 1.930 195 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 195 A C 1.984 179.545 177.584 -0.037 0.000 1.175 195 A CA 1.977 53.989 52.037 -0.042 0.000 0.627 195 A CB -0.468 18.503 19.000 -0.048 0.000 0.815 195 A HN 0.629 nan 8.150 nan 0.000 0.443 196 E N -1.111 119.068 120.200 -0.035 0.000 2.106 196 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 196 E C 1.905 178.489 176.600 -0.027 0.000 0.984 196 E CA 1.248 57.630 56.400 -0.030 0.000 0.806 196 E CB -0.170 29.513 29.700 -0.028 0.000 0.750 196 E HN 0.361 nan 8.360 nan 0.000 0.458 197 M N -1.093 118.490 119.600 -0.027 0.000 2.202 197 M HA 0.023 4.502 4.480 -0.000 0.000 0.262 197 M C 1.671 177.955 176.300 -0.027 0.000 1.063 197 M CA 1.803 57.087 55.300 -0.026 0.000 1.097 197 M CB -0.319 32.263 32.600 -0.029 0.000 1.382 197 M HN 0.392 nan 8.290 nan 0.000 0.413 198 G N -2.062 106.720 108.800 -0.029 0.000 2.902 198 G HA2 0.063 4.023 3.960 -0.000 0.000 0.215 198 G HA3 0.063 4.023 3.960 -0.000 0.000 0.215 198 G C 0.227 175.109 174.900 -0.030 0.000 0.976 198 G CA -0.108 44.975 45.100 -0.029 0.000 0.794 198 G HN 0.732 nan 8.290 nan 0.000 0.557 199 A N 0.344 123.145 122.820 -0.033 0.000 2.546 199 A HA 0.542 4.862 4.320 -0.000 0.000 0.243 199 A C 1.239 178.806 177.584 -0.029 0.000 1.063 199 A CA 1.097 53.115 52.037 -0.031 0.000 0.757 199 A CB 0.409 19.387 19.000 -0.035 0.000 0.991 199 A HN 0.342 nan 8.150 nan 0.000 0.503 200 Q N 1.052 120.839 119.800 -0.021 0.000 2.269 200 Q HA 0.227 4.567 4.340 -0.000 0.000 0.201 200 Q C -0.153 175.840 176.000 -0.012 0.000 0.946 200 Q CA 1.083 56.874 55.803 -0.020 0.000 0.877 200 Q CB 0.103 28.835 28.738 -0.009 0.000 0.963 200 Q HN 0.803 nan 8.270 nan 0.000 0.472 201 I N 0.472 121.050 120.570 0.013 0.000 2.545 201 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 201 I C -0.873 175.252 176.117 0.013 0.000 1.040 201 I CA -1.049 60.279 61.300 0.047 0.000 1.068 201 I CB 1.978 40.061 38.000 0.138 0.000 1.251 201 I HN -0.118 nan 8.210 nan 0.000 0.424 202 I N 4.823 125.397 120.570 0.007 0.000 2.404 202 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 202 I C -0.160 175.950 176.117 -0.012 0.000 0.992 202 I CA -0.646 60.644 61.300 -0.018 0.000 1.149 202 I CB 1.642 39.622 38.000 -0.034 0.000 1.315 202 I HN 0.599 nan 8.210 nan 0.000 0.446 203 K N 3.849 124.222 120.400 -0.046 0.000 2.323 203 K HA 0.661 4.981 4.320 -0.000 0.000 0.259 203 K C -0.655 175.852 176.600 -0.154 0.000 0.947 203 K CA -0.194 56.046 56.287 -0.078 0.000 0.819 203 K CB 1.771 34.218 32.500 -0.088 0.000 1.109 203 K HN 0.778 nan 8.250 nan 0.000 0.429 204 T N 1.849 116.281 114.554 -0.203 0.000 2.645 204 T HA 0.404 4.754 4.350 -0.000 0.000 0.300 204 T C -1.717 172.704 174.700 -0.465 0.000 1.210 204 T CA -0.530 61.369 62.100 -0.336 0.000 1.034 204 T CB 0.292 69.046 68.868 -0.189 0.000 1.537 204 T HN 0.362 nan 8.240 nan 0.000 0.492 205 Y N 0.631 120.708 120.300 -0.372 0.000 2.387 205 Y HA 0.566 5.116 4.550 -0.000 0.000 0.330 205 Y C -0.077 175.670 175.900 -0.255 0.000 1.133 205 Y CA -0.789 57.129 58.100 -0.304 0.000 1.152 205 Y CB 0.746 39.005 38.460 -0.336 0.000 1.215 205 Y HN 0.624 nan 8.280 nan 0.000 0.466 206 Y N 1.301 121.563 120.300 -0.063 0.000 2.326 206 Y HA 0.496 5.046 4.550 -0.000 0.000 0.333 206 Y C -0.819 175.037 175.900 -0.072 0.000 1.240 206 Y CA -0.297 57.627 58.100 -0.293 0.000 1.365 206 Y CB 0.692 38.913 38.460 -0.398 0.000 1.289 206 Y HN 0.364 nan 8.280 nan 0.000 0.548 207 V N 6.458 125.794 119.914 -0.963 0.000 2.638 207 V HA 0.128 4.248 4.120 -0.000 0.000 0.306 207 V C 0.301 176.061 176.094 -0.556 0.000 1.052 207 V CA -0.597 61.480 62.300 -0.372 0.000 0.885 207 V CB 1.826 33.675 31.823 0.043 0.000 0.999 207 V HN 0.963 nan 8.190 nan 0.000 0.424 208 E N 2.609 122.778 120.200 -0.052 0.000 2.153 208 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 208 E C 0.856 177.500 176.600 0.074 0.000 0.988 208 E CA 1.031 57.506 56.400 0.125 0.000 0.811 208 E CB 0.286 30.089 29.700 0.172 0.000 0.746 208 E HN 0.415 nan 8.360 nan 0.000 0.466 209 K N -0.853 119.576 120.400 0.048 0.000 2.358 209 K HA 0.301 4.621 4.320 -0.000 0.000 0.260 209 K C -0.365 176.275 176.600 0.065 0.000 0.956 209 K CA 0.296 56.622 56.287 0.066 0.000 0.834 209 K CB 1.407 33.947 32.500 0.067 0.000 1.102 209 K HN 0.188 nan 8.250 nan 0.000 0.431 210 G N 4.107 112.952 108.800 0.075 0.000 2.131 210 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.223 210 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.223 210 G C 0.297 175.240 174.900 0.072 0.000 0.990 210 G CA 0.174 45.314 45.100 0.068 0.000 0.671 210 G HN 0.695 nan 8.290 nan 0.000 0.521 211 F N 1.438 121.323 119.950 -0.108 0.000 2.202 211 F HA -0.016 4.511 4.527 -0.000 0.000 0.301 211 F C 2.377 178.144 175.800 -0.054 0.000 1.082 211 F CA 2.350 60.262 58.000 -0.146 0.000 1.313 211 F CB 0.066 38.882 39.000 -0.307 0.000 1.024 211 F HN 0.432 nan 8.300 nan 0.000 0.495 212 E N -0.076 120.122 120.200 -0.004 0.000 2.118 212 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 212 E C 2.267 178.786 176.600 -0.135 0.000 0.992 212 E CA 1.422 57.781 56.400 -0.068 0.000 0.804 212 E CB -0.313 29.397 29.700 0.017 0.000 0.741 212 E HN 0.472 nan 8.360 nan 0.000 0.458 213 R N 0.478 120.922 120.500 -0.094 0.000 2.115 213 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 213 R C 2.451 178.671 176.300 -0.133 0.000 1.111 213 R CA 0.873 56.923 56.100 -0.083 0.000 0.976 213 R CB -0.199 30.079 30.300 -0.036 0.000 0.870 213 R HN 0.196 nan 8.270 nan 0.000 0.445 214 I N -0.181 120.264 120.570 -0.208 0.000 2.163 214 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 214 I C 2.154 178.084 176.117 -0.311 0.000 1.081 214 I CA 1.200 62.351 61.300 -0.249 0.000 1.353 214 I CB -0.321 37.488 38.000 -0.319 0.000 1.054 214 I HN 0.001 nan 8.210 nan 0.000 0.407 215 V N 1.159 120.796 119.914 -0.463 0.000 2.295 215 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 215 V C 2.742 178.717 176.094 -0.199 0.000 1.049 215 V CA 2.108 64.199 62.300 -0.349 0.000 1.024 215 V CB -0.889 30.723 31.823 -0.353 0.000 0.648 215 V HN 0.498 nan 8.190 nan 0.000 0.447 216 A N 0.249 122.970 122.820 -0.165 0.000 1.908 216 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 216 A C 2.336 179.864 177.584 -0.093 0.000 1.181 216 A CA 1.971 53.944 52.037 -0.107 0.000 0.627 216 A CB -1.135 17.816 19.000 -0.081 0.000 0.818 216 A HN 0.569 nan 8.150 nan 0.000 0.445 217 G N -1.833 106.908 108.800 -0.098 0.000 2.534 217 G HA2 0.041 4.001 3.960 -0.000 0.000 0.217 217 G HA3 0.041 4.001 3.960 -0.000 0.000 0.217 217 G C 0.642 175.494 174.900 -0.081 0.000 1.128 217 G CA 0.840 45.893 45.100 -0.079 0.000 0.784 217 G HN 0.530 nan 8.290 nan 0.000 0.542 218 C N 2.181 121.421 119.300 -0.100 0.000 2.347 218 C HA 0.531 4.991 4.460 -0.000 0.000 0.353 218 C C -0.900 174.038 174.990 -0.087 0.000 1.273 218 C CA -1.929 57.034 59.018 -0.092 0.000 1.861 218 C CB 1.428 29.103 27.740 -0.108 0.000 2.420 218 C HN 0.235 nan 8.230 nan 0.000 0.542 219 P HA 0.064 nan 4.420 nan 0.000 0.255 219 P C -0.057 177.194 177.300 -0.081 0.000 1.248 219 P CA 0.729 63.786 63.100 -0.071 0.000 0.807 219 P CB -0.126 31.540 31.700 -0.057 0.000 1.150 220 V N -5.490 114.370 119.914 -0.089 0.000 3.160 220 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 220 V C -3.158 172.861 176.094 -0.124 0.000 1.181 220 V CA -3.410 58.826 62.300 -0.106 0.000 1.047 220 V CB 1.188 32.962 31.823 -0.082 0.000 1.068 220 V HN -0.370 nan 8.190 nan 0.000 0.441 221 P HA 0.338 nan 4.420 nan 0.000 0.266 221 P C -0.727 176.544 177.300 -0.048 0.000 1.195 221 P CA 0.486 63.466 63.100 -0.200 0.000 0.768 221 P CB 0.296 31.687 31.700 -0.516 0.000 0.838 222 I N 2.400 122.971 120.570 0.000 0.000 2.474 222 I HA 0.337 4.507 4.170 -0.000 0.000 0.294 222 I C -0.471 175.722 176.117 0.127 0.000 1.005 222 I CA -0.884 60.443 61.300 0.045 0.000 1.113 222 I CB 2.016 40.015 38.000 -0.002 0.000 1.289 222 I HN -0.026 nan 8.210 nan 0.000 0.436 223 V N 6.616 126.596 119.914 0.110 0.000 2.680 223 V HA 0.492 4.612 4.120 -0.000 0.000 0.309 223 V C -0.304 175.824 176.094 0.056 0.000 1.052 223 V CA -0.672 61.689 62.300 0.101 0.000 0.908 223 V CB 2.246 34.110 31.823 0.068 0.000 1.001 223 V HN 0.547 nan 8.190 nan 0.000 0.431 224 I N 1.989 122.596 120.570 0.061 0.000 2.412 224 I HA 0.926 5.096 4.170 -0.000 0.000 0.296 224 I C 0.210 176.314 176.117 -0.021 0.000 0.987 224 I CA -0.407 60.904 61.300 0.017 0.000 1.180 224 I CB 1.686 39.721 38.000 0.059 0.000 1.340 224 I HN 0.602 nan 8.210 nan 0.000 0.455 225 A N 4.146 126.898 122.820 -0.114 0.000 2.316 225 A HA 0.604 4.923 4.320 -0.000 0.000 0.284 225 A C 1.200 178.866 177.584 0.138 0.000 1.115 225 A CA 0.031 52.050 52.037 -0.030 0.000 0.812 225 A CB 0.737 19.620 19.000 -0.196 0.000 1.064 225 A HN 1.059 nan 8.150 nan 0.000 0.489 226 G N 0.757 109.659 108.800 0.170 0.000 2.394 226 G HA2 0.408 4.368 3.960 -0.000 0.000 0.215 226 G HA3 0.408 4.368 3.960 -0.000 0.000 0.215 226 G C 1.160 176.181 174.900 0.201 0.000 1.165 226 G CA 0.987 46.175 45.100 0.147 0.000 0.784 226 G HN 2.313 nan 8.290 nan 0.000 0.535 227 G N 0.074 109.048 108.800 0.291 0.000 2.584 227 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.229 227 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.229 227 G C 0.116 175.077 174.900 0.102 0.000 1.320 227 G CA 0.072 45.307 45.100 0.225 0.000 0.891 227 G HN 1.094 nan 8.290 nan 0.000 0.573 228 K N 0.204 120.632 120.400 0.046 0.000 2.380 228 K HA 0.470 4.790 4.320 -0.000 0.000 0.267 228 K C 0.481 177.067 176.600 -0.023 0.000 0.990 228 K CA 0.267 56.558 56.287 0.006 0.000 0.946 228 K CB 0.596 33.095 32.500 -0.001 0.000 0.937 228 K HN 0.675 nan 8.250 nan 0.000 0.491 229 K N 2.408 122.772 120.400 -0.060 0.000 2.489 229 K HA 0.057 4.377 4.320 -0.000 0.000 0.278 229 K C -0.960 175.606 176.600 -0.057 0.000 1.000 229 K CA 0.287 56.521 56.287 -0.088 0.000 1.012 229 K CB 0.189 32.621 32.500 -0.112 0.000 0.903 229 K HN 0.596 nan 8.250 nan 0.000 0.485 230 L N 5.565 126.752 121.223 -0.060 0.000 2.283 230 L HA 0.587 4.927 4.340 -0.000 0.000 0.259 230 L C -2.116 174.725 176.870 -0.048 0.000 1.027 230 L CA -2.786 52.028 54.840 -0.042 0.000 0.828 230 L CB 1.965 44.003 42.059 -0.035 0.000 1.380 230 L HN 0.676 nan 8.230 nan 0.000 0.425 231 P HA 0.033 nan 4.420 nan 0.000 0.265 231 P C -0.328 176.951 177.300 -0.036 0.000 1.193 231 P CA 0.022 63.117 63.100 -0.008 0.000 0.765 231 P CB 0.960 32.676 31.700 0.026 0.000 0.823 232 E N 2.438 122.583 120.200 -0.092 0.000 2.070 232 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 232 E C 2.080 178.614 176.600 -0.111 0.000 1.004 232 E CA 1.334 57.581 56.400 -0.254 0.000 0.805 232 E CB -0.480 28.794 29.700 -0.710 0.000 0.744 232 E HN 0.397 nan 8.360 nan 0.000 0.451 233 R N 0.963 121.538 120.500 0.125 0.000 2.113 233 R HA -0.230 4.110 4.340 -0.000 0.000 0.244 233 R C 1.846 178.189 176.300 0.071 0.000 1.142 233 R CA 1.952 58.215 56.100 0.270 0.000 0.953 233 R CB -0.199 30.256 30.300 0.257 0.000 0.860 233 R HN 0.355 nan 8.270 nan 0.000 0.438 234 E N -0.583 119.630 120.200 0.023 0.000 2.107 234 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 234 E C 1.971 178.548 176.600 -0.039 0.000 0.982 234 E CA 0.932 57.325 56.400 -0.011 0.000 0.809 234 E CB -0.078 29.616 29.700 -0.011 0.000 0.756 234 E HN 0.432 nan 8.360 nan 0.000 0.459 235 A N 1.483 124.269 122.820 -0.056 0.000 1.877 235 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 235 A C 2.219 179.761 177.584 -0.070 0.000 1.186 235 A CA 1.035 53.027 52.037 -0.076 0.000 0.620 235 A CB -0.717 18.223 19.000 -0.100 0.000 0.822 235 A HN 0.122 nan 8.150 nan 0.000 0.443 236 L N -0.745 120.442 121.223 -0.059 0.000 2.042 236 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 236 L C 2.756 179.647 176.870 0.036 0.000 1.076 236 L CA 1.621 56.454 54.840 -0.012 0.000 0.749 236 L CB -0.587 41.475 42.059 0.005 0.000 0.893 236 L HN 0.432 nan 8.230 nan 0.000 0.432 237 E N 0.258 120.463 120.200 0.008 0.000 2.077 237 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 237 E C 2.166 178.753 176.600 -0.021 0.000 0.989 237 E CA 1.683 58.090 56.400 0.013 0.000 0.800 237 E CB -0.144 29.535 29.700 -0.034 0.000 0.746 237 E HN 0.477 nan 8.360 nan 0.000 0.452 238 M N 0.019 119.539 119.600 -0.133 0.000 2.082 238 M HA -0.227 4.252 4.480 -0.000 0.000 0.258 238 M C 2.506 178.612 176.300 -0.323 0.000 1.069 238 M CA 1.855 56.948 55.300 -0.345 0.000 1.102 238 M CB -0.417 32.014 32.600 -0.282 0.000 1.336 238 M HN 0.134 nan 8.290 nan 0.000 0.404 239 C N -0.080 119.138 119.300 -0.136 0.000 2.393 239 C HA -0.230 4.230 4.460 -0.000 0.000 0.276 239 C C 2.327 177.295 174.990 -0.037 0.000 1.215 239 C CA 1.423 60.395 59.018 -0.076 0.000 1.743 239 C CB -1.619 26.116 27.740 -0.008 0.000 2.044 239 C HN 0.928 nan 8.230 nan 0.000 0.464 240 W N 0.996 122.228 121.300 -0.114 0.000 2.338 240 W HA -0.203 4.457 4.660 -0.000 0.000 0.304 240 W C 2.549 179.026 176.519 -0.071 0.000 1.212 240 W CA 1.708 59.015 57.345 -0.064 0.000 1.264 240 W CB -0.324 29.110 29.460 -0.043 0.000 1.142 240 W HN 0.345 nan 8.180 nan 0.000 0.512 241 Q N 0.124 120.023 119.800 0.165 0.000 2.050 241 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 241 Q C 2.412 178.367 176.000 -0.075 0.000 0.980 241 Q CA 1.934 57.770 55.803 0.056 0.000 0.840 241 Q CB -1.425 27.260 28.738 -0.088 0.000 0.898 241 Q HN 0.433 nan 8.270 nan 0.000 0.424 242 A N 1.539 124.221 122.820 -0.231 0.000 1.865 242 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 242 A C 2.107 179.722 177.584 0.052 0.000 1.191 242 A CA 1.542 53.527 52.037 -0.087 0.000 0.623 242 A CB -0.646 18.252 19.000 -0.170 0.000 0.826 242 A HN 0.271 nan 8.150 nan 0.000 0.444 243 I N 0.376 120.892 120.570 -0.090 0.000 2.127 243 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 243 I C 2.205 178.199 176.117 -0.206 0.000 1.075 243 I CA 2.245 63.467 61.300 -0.129 0.000 1.334 243 I CB -1.697 36.179 38.000 -0.207 0.000 1.040 243 I HN 0.434 nan 8.210 nan 0.000 0.405 244 D N 0.681 120.817 120.400 -0.439 0.000 2.190 244 D HA -0.231 4.409 4.640 -0.000 0.000 0.200 244 D C 1.877 178.093 176.300 -0.139 0.000 0.992 244 D CA 1.265 54.978 54.000 -0.477 0.000 0.854 244 D CB 0.016 40.274 40.800 -0.903 0.000 0.936 244 D HN 0.419 nan 8.370 nan 0.000 0.462 245 Q N -1.489 118.325 119.800 0.024 0.000 2.246 245 Q HA 0.309 4.649 4.340 -0.000 0.000 0.202 245 Q C 0.844 176.938 176.000 0.157 0.000 0.883 245 Q CA 0.353 56.258 55.803 0.171 0.000 0.952 245 Q CB 0.914 29.898 28.738 0.410 0.000 1.078 245 Q HN 0.367 nan 8.270 nan 0.000 0.493 246 G N 0.201 109.051 108.800 0.083 0.000 2.163 246 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.213 246 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.213 246 G C 0.225 175.160 174.900 0.058 0.000 0.991 246 G CA -0.190 44.927 45.100 0.029 0.000 0.653 246 G HN 0.486 nan 8.290 nan 0.000 0.518 247 A N 0.200 123.130 122.820 0.182 0.000 2.425 247 A HA 0.696 5.016 4.320 -0.000 0.000 0.242 247 A C 1.448 179.092 177.584 0.101 0.000 1.077 247 A CA 1.156 53.309 52.037 0.194 0.000 0.781 247 A CB 0.482 19.666 19.000 0.308 0.000 1.020 247 A HN 0.996 nan 8.150 nan 0.000 0.494 248 S N 0.075 115.847 115.700 0.120 0.000 2.517 248 S HA 0.438 4.908 4.470 -0.000 0.000 0.214 248 S C 0.734 175.479 174.600 0.243 0.000 0.991 248 S CA 0.413 58.708 58.200 0.158 0.000 0.906 248 S CB 0.169 63.450 63.200 0.135 0.000 0.789 248 S HN 1.474 nan 8.310 nan 0.000 0.513 249 G N 0.832 109.738 108.800 0.177 0.000 2.523 249 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 249 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 249 G C -1.660 173.283 174.900 0.073 0.000 1.450 249 G CA -0.287 44.875 45.100 0.104 0.000 0.790 249 G HN 0.538 nan 8.290 nan 0.000 0.496 250 V N -1.771 118.169 119.914 0.043 0.000 2.789 250 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 250 V C -1.683 174.431 176.094 0.032 0.000 1.073 250 V CA -0.958 61.362 62.300 0.034 0.000 0.921 250 V CB 2.132 33.968 31.823 0.020 0.000 1.009 250 V HN 0.825 nan 8.190 nan 0.000 0.426 251 D N 5.238 125.662 120.400 0.041 0.000 2.440 251 D HA 0.462 5.102 4.640 -0.000 0.000 0.239 251 D C -0.470 175.890 176.300 0.100 0.000 1.084 251 D CA -0.493 53.550 54.000 0.072 0.000 0.843 251 D CB 1.495 42.336 40.800 0.068 0.000 1.097 251 D HN 0.550 nan 8.370 nan 0.000 0.531 252 M N 3.774 123.438 119.600 0.107 0.000 2.069 252 M HA 0.340 4.820 4.480 -0.000 0.000 0.349 252 M C 1.097 177.515 176.300 0.197 0.000 1.194 252 M CA -0.489 54.871 55.300 0.101 0.000 1.081 252 M CB 0.757 33.377 32.600 0.034 0.000 1.500 252 M HN 0.555 nan 8.290 nan 0.000 0.438 253 G N 2.953 111.922 108.800 0.281 0.000 2.648 253 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.217 253 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.217 253 G C 1.413 176.279 174.900 -0.056 0.000 1.386 253 G CA 0.141 45.637 45.100 0.660 0.000 0.920 253 G HN 0.528 nan 8.290 nan 0.000 0.540 254 R N 0.608 120.846 120.500 -0.437 0.000 2.117 254 R HA -0.032 4.308 4.340 -0.000 0.000 0.243 254 R C 2.283 178.125 176.300 -0.764 0.000 1.143 254 R CA 1.285 56.728 56.100 -1.095 0.000 0.968 254 R CB -0.363 29.697 30.300 -0.401 0.000 0.863 254 R HN 0.275 nan 8.270 nan 0.000 0.444 255 N N -0.068 118.421 118.700 -0.352 0.000 2.585 255 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 255 N C 1.109 176.487 175.510 -0.219 0.000 1.102 255 N CA 1.007 53.920 53.050 -0.228 0.000 0.920 255 N CB 0.220 38.633 38.487 -0.123 0.000 0.963 255 N HN 0.325 nan 8.380 nan 0.000 0.447 256 I N -0.885 119.533 120.570 -0.253 0.000 3.393 256 I HA -0.046 4.124 4.170 -0.000 0.000 0.250 256 I C 1.609 177.670 176.117 -0.093 0.000 1.122 256 I CA 0.187 61.428 61.300 -0.099 0.000 1.484 256 I CB -0.541 37.504 38.000 0.076 0.000 1.468 256 I HN -0.095 nan 8.210 nan 0.000 0.461 257 F N 1.213 121.166 119.950 0.006 0.000 2.333 257 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 257 F C 2.248 178.031 175.800 -0.029 0.000 1.083 257 F CA 0.839 58.829 58.000 -0.017 0.000 1.395 257 F CB -0.966 38.032 39.000 -0.004 0.000 1.056 257 F HN 0.074 nan 8.300 nan 0.000 0.529 258 Q N 0.459 120.038 119.800 -0.369 0.000 2.354 258 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 258 Q C 1.056 176.976 176.000 -0.133 0.000 0.933 258 Q CA 0.160 55.829 55.803 -0.224 0.000 0.901 258 Q CB 0.165 28.712 28.738 -0.319 0.000 1.007 258 Q HN 0.377 nan 8.270 nan 0.000 0.495 259 S N 0.843 116.466 115.700 -0.127 0.000 2.563 259 S HA -0.068 4.402 4.470 -0.000 0.000 0.284 259 S C 0.540 175.121 174.600 -0.031 0.000 1.331 259 S CA -0.375 57.794 58.200 -0.052 0.000 1.047 259 S CB 0.496 63.676 63.200 -0.034 0.000 0.859 259 S HN 0.184 nan 8.310 nan 0.000 0.514 260 D N 1.230 121.622 120.400 -0.013 0.000 2.264 260 D HA -0.027 4.612 4.640 -0.000 0.000 0.208 260 D C 0.182 176.244 176.300 -0.397 0.000 0.966 260 D CA 1.155 55.044 54.000 -0.185 0.000 0.864 260 D CB -0.045 40.632 40.800 -0.205 0.000 0.933 260 D HN 0.616 nan 8.370 nan 0.000 0.499 261 H N -0.747 118.349 119.070 0.043 0.000 2.348 261 H HA 0.189 4.745 4.556 -0.000 0.000 0.232 261 H C -1.771 173.591 175.328 0.057 0.000 1.419 261 H CA -1.371 54.702 56.048 0.041 0.000 1.416 261 H CB 1.614 31.396 29.762 0.033 0.000 1.510 261 H HN -0.034 nan 8.280 nan 0.000 0.507 262 P HA -0.183 nan 4.420 nan 0.000 0.213 262 P C 1.905 179.204 177.300 -0.001 0.000 1.170 262 P CA 0.795 63.910 63.100 0.025 0.000 0.902 262 P CB 0.470 32.170 31.700 0.001 0.000 0.789 263 V N -0.016 119.865 119.914 -0.055 0.000 2.332 263 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 263 V C 2.453 178.467 176.094 -0.134 0.000 1.055 263 V CA 2.239 64.416 62.300 -0.205 0.000 1.038 263 V CB -1.756 29.887 31.823 -0.299 0.000 0.651 263 V HN 0.105 nan 8.190 nan 0.000 0.450 264 A N -0.570 122.246 122.820 -0.006 0.000 1.883 264 A HA -0.303 4.016 4.320 -0.000 0.000 0.217 264 A C 2.171 179.834 177.584 0.133 0.000 1.186 264 A CA 2.502 54.579 52.037 0.066 0.000 0.624 264 A CB -0.591 18.460 19.000 0.085 0.000 0.822 264 A HN 0.460 nan 8.150 nan 0.000 0.444 265 M N -0.182 119.494 119.600 0.126 0.000 2.080 265 M HA -0.152 4.328 4.480 -0.000 0.000 0.260 265 M C 2.141 178.414 176.300 -0.045 0.000 1.068 265 M CA 1.964 57.233 55.300 -0.051 0.000 1.109 265 M CB -0.688 31.841 32.600 -0.119 0.000 1.342 265 M HN 0.462 nan 8.290 nan 0.000 0.405 266 M N -0.302 119.280 119.600 -0.030 0.000 2.108 266 M HA -0.265 4.215 4.480 -0.000 0.000 0.261 266 M C 1.883 178.176 176.300 -0.011 0.000 1.066 266 M CA 1.784 57.075 55.300 -0.015 0.000 1.107 266 M CB -0.734 31.867 32.600 0.002 0.000 1.356 266 M HN 0.238 nan 8.290 nan 0.000 0.406 267 K N 0.617 121.006 120.400 -0.019 0.000 2.147 267 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 267 K C 2.157 178.778 176.600 0.035 0.000 1.049 267 K CA 1.441 57.736 56.287 0.013 0.000 0.936 267 K CB -0.489 32.014 32.500 0.005 0.000 0.722 267 K HN 0.301 nan 8.250 nan 0.000 0.446 268 A N 1.803 124.639 122.820 0.027 0.000 1.865 268 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 268 A C 2.537 180.136 177.584 0.026 0.000 1.191 268 A CA 1.802 53.856 52.037 0.029 0.000 0.623 268 A CB -0.883 18.097 19.000 -0.033 0.000 0.826 268 A HN 0.082 nan 8.150 nan 0.000 0.444 269 V N 0.507 120.418 119.914 -0.005 0.000 2.343 269 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 269 V C 2.669 178.759 176.094 -0.007 0.000 1.051 269 V CA 2.103 64.401 62.300 -0.003 0.000 1.036 269 V CB -1.090 30.724 31.823 -0.015 0.000 0.654 269 V HN 0.623 nan 8.190 nan 0.000 0.451 270 Q N 0.358 120.137 119.800 -0.034 0.000 2.077 270 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 270 Q C 2.479 178.457 176.000 -0.037 0.000 0.989 270 Q CA 2.077 57.808 55.803 -0.120 0.000 0.853 270 Q CB -0.593 28.092 28.738 -0.089 0.000 0.907 270 Q HN 0.668 nan 8.270 nan 0.000 0.418 271 A N 0.839 123.717 122.820 0.097 0.000 1.858 271 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 271 A C 2.464 180.141 177.584 0.155 0.000 1.190 271 A CA 1.631 53.789 52.037 0.202 0.000 0.617 271 A CB -0.860 18.247 19.000 0.177 0.000 0.827 271 A HN 0.206 nan 8.150 nan 0.000 0.443 272 V N -0.444 119.544 119.914 0.124 0.000 2.295 272 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 272 V C 2.585 178.717 176.094 0.064 0.000 1.049 272 V CA 2.073 64.456 62.300 0.138 0.000 1.024 272 V CB -0.698 31.210 31.823 0.143 0.000 0.648 272 V HN 0.385 nan 8.190 nan 0.000 0.447 273 V N -0.580 119.366 119.914 0.053 0.000 2.239 273 V HA -0.233 3.887 4.120 -0.000 0.000 0.242 273 V C 2.234 178.381 176.094 0.088 0.000 1.038 273 V CA 2.197 64.541 62.300 0.073 0.000 1.002 273 V CB -0.839 31.074 31.823 0.149 0.000 0.641 273 V HN 0.611 nan 8.190 nan 0.000 0.449 274 H N -1.233 117.715 119.070 -0.203 0.000 2.372 274 H HA -0.009 4.546 4.556 -0.000 0.000 0.301 274 H C 2.000 177.149 175.328 -0.298 0.000 1.065 274 H CA 1.354 57.202 56.048 -0.333 0.000 1.364 274 H CB 0.218 29.622 29.762 -0.596 0.000 1.406 274 H HN 0.493 nan 8.280 nan 0.000 0.521 275 H N -0.542 118.625 119.070 0.162 0.000 2.622 275 H HA 0.092 4.648 4.556 -0.000 0.000 0.269 275 H C 0.705 176.086 175.328 0.089 0.000 0.977 275 H CA -0.046 56.066 56.048 0.107 0.000 1.179 275 H CB 0.594 30.414 29.762 0.096 0.000 1.458 275 H HN 0.353 nan 8.280 nan 0.000 0.531 276 N N 0.646 119.442 118.700 0.160 0.000 2.984 276 N HA -0.161 4.579 4.740 -0.000 0.000 0.227 276 N C -0.227 175.413 175.510 0.218 0.000 0.903 276 N CA 0.494 53.627 53.050 0.138 0.000 0.995 276 N CB -0.584 37.974 38.487 0.118 0.000 1.065 276 N HN 0.379 nan 8.380 nan 0.000 0.585 277 E N 1.249 121.586 120.200 0.227 0.000 2.467 277 E HA -0.023 4.327 4.350 -0.000 0.000 0.264 277 E C 0.900 177.698 176.600 0.329 0.000 1.020 277 E CA 0.636 57.170 56.400 0.225 0.000 0.945 277 E CB 0.499 30.307 29.700 0.180 0.000 0.942 277 E HN 0.365 nan 8.360 nan 0.000 0.449 278 T N -0.431 114.262 114.554 0.231 0.000 2.868 278 T HA 0.314 4.664 4.350 -0.000 0.000 0.292 278 T C 1.335 176.022 174.700 -0.021 0.000 1.028 278 T CA -0.024 62.128 62.100 0.087 0.000 1.059 278 T CB 1.230 70.063 68.868 -0.059 0.000 0.991 278 T HN 0.409 nan 8.240 nan 0.000 0.531 279 A N 2.513 125.143 122.820 -0.317 0.000 1.903 279 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 279 A C 2.018 179.591 177.584 -0.017 0.000 1.191 279 A CA 2.349 54.317 52.037 -0.115 0.000 0.638 279 A CB -1.221 17.641 19.000 -0.230 0.000 0.823 279 A HN 0.942 nan 8.150 nan 0.000 0.451 280 D N -0.736 119.616 120.400 -0.080 0.000 2.084 280 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 280 D C 2.220 178.552 176.300 0.053 0.000 0.990 280 D CA 1.320 55.304 54.000 -0.027 0.000 0.826 280 D CB -0.421 40.329 40.800 -0.084 0.000 0.971 280 D HN 0.439 nan 8.370 nan 0.000 0.453 281 R N 0.698 121.221 120.500 0.040 0.000 2.096 281 R HA -0.125 4.215 4.340 -0.000 0.000 0.240 281 R C 2.302 178.671 176.300 0.115 0.000 1.139 281 R CA 1.348 57.491 56.100 0.070 0.000 0.952 281 R CB -0.509 29.829 30.300 0.064 0.000 0.854 281 R HN 0.146 nan 8.270 nan 0.000 0.436 282 A N 0.943 123.837 122.820 0.124 0.000 1.869 282 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 282 A C 2.061 179.746 177.584 0.169 0.000 1.203 282 A CA 1.765 53.883 52.037 0.134 0.000 0.638 282 A CB -1.183 17.896 19.000 0.133 0.000 0.831 282 A HN 0.548 nan 8.150 nan 0.000 0.450 283 Y N 0.678 121.015 120.300 0.062 0.000 2.151 283 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 283 Y C 2.390 178.379 175.900 0.150 0.000 1.166 283 Y CA 2.375 60.542 58.100 0.113 0.000 1.163 283 Y CB -0.191 38.305 38.460 0.060 0.000 0.974 283 Y HN 0.514 nan 8.280 nan 0.000 0.511 284 E N 0.149 120.609 120.200 0.432 0.000 2.058 284 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 284 E C 2.227 178.907 176.600 0.133 0.000 0.997 284 E CA 1.461 58.029 56.400 0.280 0.000 0.801 284 E CB -0.394 29.390 29.700 0.139 0.000 0.746 284 E HN 0.533 nan 8.360 nan 0.000 0.450 285 L N 0.676 121.960 121.223 0.101 0.000 2.362 285 L HA -0.128 4.211 4.340 -0.000 0.000 0.219 285 L C 2.154 179.038 176.870 0.024 0.000 1.134 285 L CA 1.589 56.456 54.840 0.045 0.000 0.807 285 L CB -1.324 40.765 42.059 0.049 0.000 0.927 285 L HN 0.140 nan 8.230 nan 0.000 0.447 286 Y N 1.483 121.723 120.300 -0.100 0.000 2.070 286 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 286 Y C 2.455 178.218 175.900 -0.229 0.000 1.148 286 Y CA 2.193 60.157 58.100 -0.227 0.000 1.125 286 Y CB -0.801 37.374 38.460 -0.475 0.000 0.975 286 Y HN 0.166 nan 8.280 nan 0.000 0.492 287 L N -0.299 120.620 121.223 -0.505 0.000 2.046 287 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 287 L C 2.958 179.645 176.870 -0.304 0.000 1.077 287 L CA 1.730 56.269 54.840 -0.503 0.000 0.747 287 L CB -0.915 41.071 42.059 -0.122 0.000 0.896 287 L HN 0.383 nan 8.230 nan 0.000 0.432 288 S N -0.226 115.381 115.700 -0.154 0.000 2.368 288 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 288 S C 1.896 176.421 174.600 -0.125 0.000 1.044 288 S CA 1.765 59.904 58.200 -0.101 0.000 1.062 288 S CB -0.222 62.951 63.200 -0.044 0.000 0.931 288 S HN 0.420 nan 8.310 nan 0.000 0.440 289 E N 1.204 121.319 120.200 -0.142 0.000 2.427 289 E HA 0.103 4.453 4.350 -0.000 0.000 0.196 289 E C 0.846 177.364 176.600 -0.137 0.000 1.028 289 E CA 0.294 56.628 56.400 -0.111 0.000 0.864 289 E CB -0.129 29.529 29.700 -0.070 0.000 0.813 289 E HN 0.624 nan 8.360 nan 0.000 0.514 290 K N 0.000 120.246 120.400 -0.257 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.141 56.287 -0.243 0.000 0.838 290 K CB 0.000 32.156 32.500 -0.573 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543