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 2anl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SENDVIELDD VANLMFYGEG EVGDNHQKFM LIFDTGSANL WVPSKKcNSI DATA SEQUENCE GcSTKHLYDS SKSKSYEKDG TKVEITYGSG TVRGFFSKDL VTLGYLSLPY DATA SEQUENCE KFIEVTDTDD LEPLYTAAEF DGILGLGWKD LSIGSIDPIV VELKNQNKID DATA SEQUENCE QALFTFYLPV HDKHSGYLTI GGIEEKFYEG ELTYEKLNHD LFWQVDLDVN DATA SEQUENCE FGKTSMEKAN VIVDSGTSTI TAPTSFINKF FKDLNVIKVP FLPFYITTcN DATA SEQUENCE NKDMPTLEFK SANNTYTLEP EYYMEPLLDI DDTLcMLYIL PVDIDKNTFI DATA SEQUENCE LGDPFMRKYF TVFDYDKESI GFAVAKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.535 174.600 -0.109 0.000 1.055 1 S CA 0.000 58.161 58.200 -0.066 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 E N 0.666 120.797 120.200 -0.114 0.000 2.492 2 E HA -0.195 4.155 4.350 0.001 0.000 0.204 2 E C -0.484 175.814 176.600 -0.504 0.000 1.073 2 E CA 0.692 56.944 56.400 -0.246 0.000 0.887 2 E CB -0.853 28.776 29.700 -0.117 0.000 0.813 2 E HN 0.426 nan 8.360 nan 0.000 0.562 3 N N 3.263 121.796 118.700 -0.278 0.000 1.960 3 N HA -0.130 4.610 4.740 0.001 0.000 0.295 3 N C -0.445 174.877 175.510 -0.314 0.000 1.364 3 N CA 0.915 53.831 53.050 -0.224 0.000 0.887 3 N CB -0.173 38.243 38.487 -0.118 0.000 1.226 3 N HN 0.284 nan 8.380 nan 0.000 0.492 4 D N 1.462 121.668 120.400 -0.323 0.000 2.455 4 D HA 0.101 4.741 4.640 0.001 0.000 0.241 4 D C -0.607 175.627 176.300 -0.109 0.000 1.138 4 D CA -0.051 53.797 54.000 -0.252 0.000 0.877 4 D CB 0.732 41.461 40.800 -0.119 0.000 1.187 4 D HN 0.065 nan 8.370 nan 0.000 0.451 5 V N 5.194 125.076 119.914 -0.053 0.000 2.417 5 V HA 0.355 4.475 4.120 0.001 0.000 0.291 5 V C 0.052 176.135 176.094 -0.019 0.000 1.024 5 V CA -0.902 61.375 62.300 -0.039 0.000 0.861 5 V CB 1.549 33.342 31.823 -0.050 0.000 0.985 5 V HN 0.388 nan 8.190 nan 0.000 0.436 6 I N 3.357 123.884 120.570 -0.072 0.000 2.406 6 I HA 0.473 4.643 4.170 0.001 0.000 0.290 6 I C 0.098 176.144 176.117 -0.118 0.000 0.999 6 I CA -0.512 60.707 61.300 -0.135 0.000 1.124 6 I CB 1.768 39.564 38.000 -0.340 0.000 1.289 6 I HN 0.751 nan 8.210 nan 0.000 0.441 7 E N 6.636 126.787 120.200 -0.081 0.000 2.167 7 E HA 0.424 4.774 4.350 0.001 0.000 0.284 7 E C -1.219 175.168 176.600 -0.355 0.000 1.016 7 E CA -0.576 55.757 56.400 -0.112 0.000 0.817 7 E CB 1.045 30.730 29.700 -0.024 0.000 1.080 7 E HN 0.496 nan 8.360 nan 0.000 0.397 8 L N 5.023 125.939 121.223 -0.511 0.000 2.265 8 L HA 0.322 4.663 4.340 0.001 0.000 0.288 8 L C -0.246 176.326 176.870 -0.497 0.000 1.058 8 L CA -0.412 54.103 54.840 -0.541 0.000 0.809 8 L CB 0.881 42.511 42.059 -0.715 0.000 1.179 8 L HN 0.466 nan 8.230 nan 0.000 0.429 9 D N 2.684 122.765 120.400 -0.532 0.000 2.308 9 D HA 0.183 4.823 4.640 0.001 0.000 0.242 9 D C -0.765 175.438 176.300 -0.161 0.000 1.059 9 D CA -0.346 53.415 54.000 -0.399 0.000 0.830 9 D CB 2.621 43.143 40.800 -0.463 0.000 1.161 9 D HN 0.472 nan 8.370 nan 0.000 0.494 10 D N 1.094 121.489 120.400 -0.009 0.000 2.388 10 D HA 0.431 5.072 4.640 0.001 0.000 0.254 10 D C -0.718 175.646 176.300 0.106 0.000 1.111 10 D CA -0.533 53.520 54.000 0.088 0.000 0.993 10 D CB 1.893 42.722 40.800 0.049 0.000 1.118 10 D HN 0.137 nan 8.370 nan 0.000 0.502 11 V N -1.551 118.396 119.914 0.055 0.000 3.012 11 V HA 0.556 4.676 4.120 0.001 0.000 0.307 11 V C 1.570 177.647 176.094 -0.030 0.000 1.166 11 V CA -0.468 61.874 62.300 0.069 0.000 0.974 11 V CB 0.444 32.346 31.823 0.132 0.000 1.040 11 V HN 0.754 nan 8.190 nan 0.000 0.428 12 A N 2.737 125.561 122.820 0.005 0.000 1.942 12 A HA -0.293 4.028 4.320 0.001 0.000 0.227 12 A C 1.420 178.909 177.584 -0.157 0.000 1.445 12 A CA 2.991 55.023 52.037 -0.009 0.000 0.704 12 A CB -1.484 17.541 19.000 0.041 0.000 0.841 12 A HN 1.010 nan 8.150 nan 0.000 0.495 13 N N -1.418 117.222 118.700 -0.100 0.000 2.097 13 N HA 0.172 4.913 4.740 0.001 0.000 0.235 13 N C -0.168 175.222 175.510 -0.200 0.000 1.252 13 N CA 0.693 53.678 53.050 -0.107 0.000 0.944 13 N CB -0.086 38.372 38.487 -0.047 0.000 1.005 13 N HN 0.261 nan 8.380 nan 0.000 0.399 14 L N 0.223 121.367 121.223 -0.131 0.000 2.980 14 L HA 0.413 4.753 4.340 0.001 0.000 0.314 14 L C -0.928 175.860 176.870 -0.137 0.000 1.303 14 L CA -0.045 54.712 54.840 -0.139 0.000 0.785 14 L CB -0.141 41.856 42.059 -0.103 0.000 1.190 14 L HN 0.467 nan 8.230 nan 0.000 0.567 15 M N 1.605 121.122 119.600 -0.137 0.000 2.530 15 M HA 0.714 5.194 4.480 0.001 0.000 0.307 15 M C -1.074 175.152 176.300 -0.123 0.000 1.161 15 M CA -0.639 54.509 55.300 -0.253 0.000 0.903 15 M CB 2.154 34.589 32.600 -0.276 0.000 1.711 15 M HN 0.116 nan 8.290 nan 0.000 0.451 16 F N 2.902 122.838 119.950 -0.024 0.000 2.522 16 F HA 0.833 5.361 4.527 0.001 0.000 0.324 16 F C -1.234 174.612 175.800 0.076 0.000 1.077 16 F CA -1.265 56.728 58.000 -0.011 0.000 0.944 16 F CB 0.370 39.309 39.000 -0.102 0.000 1.175 16 F HN 0.673 nan 8.300 nan 0.000 0.468 17 Y N 0.429 120.902 120.300 0.288 0.000 2.675 17 Y HA 1.013 5.563 4.550 0.001 0.000 0.328 17 Y C -0.427 175.636 175.900 0.272 0.000 1.092 17 Y CA -1.695 56.562 58.100 0.262 0.000 1.190 17 Y CB 1.563 40.123 38.460 0.166 0.000 1.350 17 Y HN 0.992 nan 8.280 nan 0.000 0.525 18 G N 0.280 109.298 108.800 0.363 0.000 2.660 18 G HA2 0.385 4.345 3.960 0.001 0.000 0.294 18 G HA3 0.385 4.345 3.960 0.001 0.000 0.294 18 G C -1.930 173.203 174.900 0.388 0.000 1.369 18 G CA -1.056 44.127 45.100 0.137 0.000 0.912 18 G HN 0.792 nan 8.290 nan 0.000 0.479 19 E N -0.690 119.642 120.200 0.220 0.000 2.390 19 E HA 0.509 4.860 4.350 0.001 0.000 0.261 19 E C 0.029 176.783 176.600 0.255 0.000 1.076 19 E CA -0.100 56.446 56.400 0.244 0.000 0.905 19 E CB 1.062 30.850 29.700 0.148 0.000 0.984 19 E HN 0.679 nan 8.360 nan 0.000 0.427 20 G N 2.693 111.612 108.800 0.198 0.000 2.684 20 G HA2 0.289 4.250 3.960 0.001 0.000 0.289 20 G HA3 0.289 4.250 3.960 0.001 0.000 0.289 20 G C -1.516 173.478 174.900 0.156 0.000 1.416 20 G CA -0.668 44.525 45.100 0.155 0.000 1.235 20 G HN 0.495 nan 8.290 nan 0.000 0.576 21 E N 0.350 120.620 120.200 0.117 0.000 2.212 21 E HA 0.629 4.980 4.350 0.001 0.000 0.268 21 E C -0.498 176.129 176.600 0.044 0.000 0.902 21 E CA -1.286 55.192 56.400 0.129 0.000 0.779 21 E CB 3.060 32.849 29.700 0.148 0.000 1.172 21 E HN 0.631 nan 8.360 nan 0.000 0.409 22 V N -0.770 119.187 119.914 0.071 0.000 2.444 22 V HA 0.890 5.011 4.120 0.001 0.000 0.294 22 V C 0.133 176.275 176.094 0.080 0.000 1.022 22 V CA 0.466 62.749 62.300 -0.029 0.000 0.850 22 V CB 0.410 32.078 31.823 -0.257 0.000 0.992 22 V HN 1.041 nan 8.190 nan 0.000 0.426 23 G N 3.904 112.703 108.800 -0.001 0.000 2.570 23 G HA2 -0.120 3.841 3.960 0.001 0.000 0.686 23 G HA3 -0.120 3.841 3.960 0.001 0.000 0.686 23 G C -0.304 174.509 174.900 -0.145 0.000 1.257 23 G CA 0.112 45.237 45.100 0.043 0.000 0.846 23 G HN 0.898 nan 8.290 nan 0.000 0.627 24 D N 0.195 120.578 120.400 -0.027 0.000 2.126 24 D HA -0.184 4.457 4.640 0.001 0.000 0.190 24 D C 2.320 178.703 176.300 0.139 0.000 1.001 24 D CA 2.447 56.460 54.000 0.020 0.000 0.841 24 D CB 0.057 40.912 40.800 0.092 0.000 0.949 24 D HN 0.623 nan 8.370 nan 0.000 0.446 25 N N -0.240 118.536 118.700 0.127 0.000 2.550 25 N HA -0.136 4.604 4.740 0.001 0.000 0.186 25 N C -0.526 175.140 175.510 0.261 0.000 1.110 25 N CA 0.578 53.733 53.050 0.176 0.000 0.912 25 N CB -0.506 38.039 38.487 0.098 0.000 0.968 25 N HN 0.253 nan 8.380 nan 0.000 0.448 26 H N -0.776 118.338 119.070 0.074 0.000 2.765 26 H HA -0.142 4.415 4.556 0.001 0.000 0.332 26 H C -0.864 174.494 175.328 0.050 0.000 1.180 26 H CA 0.659 56.746 56.048 0.066 0.000 1.142 26 H CB -2.355 27.431 29.762 0.041 0.000 1.576 26 H HN 0.479 nan 8.280 nan 0.000 0.420 27 Q N 1.701 121.587 119.800 0.143 0.000 2.313 27 Q HA 0.187 4.527 4.340 0.001 0.000 0.266 27 Q C 0.293 176.300 176.000 0.013 0.000 0.989 27 Q CA 0.020 55.863 55.803 0.066 0.000 0.890 27 Q CB 0.983 29.812 28.738 0.152 0.000 1.200 27 Q HN 0.358 nan 8.270 nan 0.000 0.396 28 K N 2.342 122.618 120.400 -0.206 0.000 2.143 28 K HA 0.474 4.795 4.320 0.001 0.000 0.272 28 K C -0.933 175.276 176.600 -0.652 0.000 1.001 28 K CA -0.149 55.990 56.287 -0.247 0.000 0.915 28 K CB 0.847 33.233 32.500 -0.190 0.000 1.047 28 K HN 0.353 nan 8.250 nan 0.000 0.458 29 F N 1.341 121.200 119.950 -0.151 0.000 2.596 29 F HA 0.313 4.841 4.527 0.001 0.000 0.311 29 F C -0.316 175.442 175.800 -0.070 0.000 1.116 29 F CA -0.761 57.137 58.000 -0.170 0.000 0.957 29 F CB 1.641 40.570 39.000 -0.118 0.000 1.250 29 F HN 0.250 nan 8.300 nan 0.000 0.444 30 M N 5.049 124.728 119.600 0.131 0.000 2.105 30 M HA 0.395 4.876 4.480 0.001 0.000 0.350 30 M C -0.349 176.085 176.300 0.223 0.000 1.308 30 M CA 0.167 55.587 55.300 0.200 0.000 1.108 30 M CB 0.438 32.986 32.600 -0.086 0.000 1.622 30 M HN 0.510 nan 8.290 nan 0.000 0.468 31 L N 3.489 124.856 121.223 0.239 0.000 2.793 31 L HA 0.687 5.028 4.340 0.001 0.000 0.188 31 L C -0.195 176.722 176.870 0.078 0.000 1.949 31 L CA -1.040 53.810 54.840 0.016 0.000 2.556 31 L CB 0.684 42.569 42.059 -0.290 0.000 2.898 31 L HN 0.556 nan 8.230 nan 0.000 0.621 32 I N -0.033 120.475 120.570 -0.103 0.000 2.740 32 I HA 0.138 4.309 4.170 0.001 0.000 0.281 32 I C -1.606 174.483 176.117 -0.046 0.000 1.427 32 I CA -0.271 61.023 61.300 -0.010 0.000 1.110 32 I CB 2.075 39.889 38.000 -0.310 0.000 1.416 32 I HN 0.139 nan 8.210 nan 0.000 0.429 33 F N 4.493 124.499 119.950 0.092 0.000 2.424 33 F HA 0.412 4.940 4.527 0.001 0.000 0.356 33 F C 0.364 176.214 175.800 0.083 0.000 1.110 33 F CA -0.461 57.593 58.000 0.091 0.000 1.161 33 F CB 0.562 39.650 39.000 0.147 0.000 1.115 33 F HN 0.303 nan 8.300 nan 0.000 0.507 34 D N 1.235 121.685 120.400 0.082 0.000 2.696 34 D HA 0.193 4.834 4.640 0.001 0.000 0.251 34 D C 0.382 176.697 176.300 0.026 0.000 1.188 34 D CA -0.567 53.441 54.000 0.013 0.000 0.876 34 D CB 1.403 42.203 40.800 -0.001 0.000 1.334 34 D HN 0.492 nan 8.370 nan 0.000 0.540 35 T N 0.314 114.865 114.554 -0.005 0.000 3.235 35 T HA 0.303 4.653 4.350 0.001 0.000 0.251 35 T C 1.290 176.183 174.700 0.322 0.000 1.060 35 T CA 0.241 62.417 62.100 0.128 0.000 0.949 35 T CB 0.291 69.112 68.868 -0.079 0.000 1.020 35 T HN 0.326 nan 8.240 nan 0.000 0.564 36 G N 1.252 110.202 108.800 0.249 0.000 2.724 36 G HA2 0.300 4.260 3.960 0.001 0.000 0.205 36 G HA3 0.300 4.260 3.960 0.001 0.000 0.205 36 G C 0.665 175.720 174.900 0.257 0.000 1.112 36 G CA 0.275 45.582 45.100 0.345 0.000 0.793 36 G HN 0.693 nan 8.290 nan 0.000 0.526 37 S N -1.030 114.805 115.700 0.225 0.000 2.747 37 S HA 0.724 5.194 4.470 0.001 0.000 0.300 37 S C 0.085 174.772 174.600 0.145 0.000 1.121 37 S CA 0.082 58.399 58.200 0.194 0.000 0.995 37 S CB 2.147 65.578 63.200 0.384 0.000 1.113 37 S HN 0.785 nan 8.310 nan 0.000 0.547 38 A N 0.936 123.827 122.820 0.118 0.000 2.568 38 A HA 0.535 4.856 4.320 0.001 0.000 0.287 38 A C -0.313 177.361 177.584 0.151 0.000 0.967 38 A CA -0.623 51.489 52.037 0.126 0.000 1.004 38 A CB -0.761 18.295 19.000 0.094 0.000 1.233 38 A HN 0.706 nan 8.150 nan 0.000 0.513 39 N N -1.082 117.729 118.700 0.184 0.000 2.890 39 N HA 0.813 5.554 4.740 0.001 0.000 0.317 39 N C -1.231 174.415 175.510 0.227 0.000 1.355 39 N CA -0.512 52.674 53.050 0.228 0.000 0.803 39 N CB 1.406 40.034 38.487 0.236 0.000 1.465 39 N HN 0.235 nan 8.380 nan 0.000 0.591 40 L N 0.539 121.921 121.223 0.265 0.000 2.455 40 L HA 0.720 5.061 4.340 0.001 0.000 0.264 40 L C -1.983 175.054 176.870 0.279 0.000 0.968 40 L CA -0.442 54.497 54.840 0.165 0.000 0.827 40 L CB 1.200 43.342 42.059 0.137 0.000 1.317 40 L HN 0.687 nan 8.230 nan 0.000 0.407 41 W N 4.954 126.252 121.300 -0.003 0.000 3.213 41 W HA 0.758 5.419 4.660 0.001 0.000 0.318 41 W C -2.070 174.343 176.519 -0.176 0.000 1.248 41 W CA -0.934 56.385 57.345 -0.043 0.000 1.187 41 W CB 1.068 30.515 29.460 -0.021 0.000 1.403 41 W HN 0.690 nan 8.180 nan 0.000 0.556 42 V N -0.358 119.605 119.914 0.081 0.000 2.686 42 V HA 0.566 4.686 4.120 0.001 0.000 0.306 42 V C -2.634 173.523 176.094 0.106 0.000 1.065 42 V CA -2.672 59.474 62.300 -0.257 0.000 0.894 42 V CB 1.977 33.254 31.823 -0.911 0.000 1.004 42 V HN 0.351 nan 8.190 nan 0.000 0.424 43 P HA 0.118 nan 4.420 nan 0.000 0.264 43 P C 0.190 177.628 177.300 0.230 0.000 1.229 43 P CA 0.741 64.015 63.100 0.289 0.000 0.780 43 P CB 1.028 32.965 31.700 0.394 0.000 0.808 44 S N 3.142 118.951 115.700 0.181 0.000 2.592 44 S HA 0.087 4.557 4.470 0.001 0.000 0.271 44 S C 1.495 176.222 174.600 0.211 0.000 1.326 44 S CA -0.513 57.826 58.200 0.232 0.000 1.024 44 S CB 0.467 63.774 63.200 0.178 0.000 0.921 44 S HN 0.407 nan 8.310 nan 0.000 0.527 45 K N 2.005 122.528 120.400 0.204 0.000 2.103 45 K HA -0.042 4.278 4.320 0.001 0.000 0.207 45 K C 0.776 177.452 176.600 0.127 0.000 1.048 45 K CA 1.246 57.617 56.287 0.141 0.000 0.930 45 K CB -0.169 32.381 32.500 0.084 0.000 0.716 45 K HN 0.563 nan 8.250 nan 0.000 0.444 46 K N 0.577 121.071 120.400 0.156 0.000 3.077 46 K HA -0.016 4.304 4.320 0.001 0.000 0.269 46 K C -0.152 176.533 176.600 0.142 0.000 0.973 46 K CA -0.253 56.126 56.287 0.154 0.000 1.162 46 K CB -0.355 32.276 32.500 0.217 0.000 1.079 46 K HN 0.126 nan 8.250 nan 0.000 0.456 47 c N 0.114 118.785 118.600 0.118 0.000 2.614 47 c HA 0.440 5.010 4.570 0.001 0.000 0.320 47 c C 0.151 174.286 174.090 0.075 0.000 1.200 47 c CA -0.615 55.770 56.329 0.094 0.000 1.700 47 c CB 0.888 43.456 42.510 0.096 0.000 2.275 47 c HN 0.550 nan 8.230 nan 0.000 0.492 48 N N 0.965 119.700 118.700 0.058 0.000 2.011 48 N HA 0.068 4.809 4.740 0.001 0.000 0.228 48 N C -0.210 175.324 175.510 0.041 0.000 1.378 48 N CA -0.090 52.989 53.050 0.047 0.000 0.852 48 N CB 0.253 38.763 38.487 0.038 0.000 1.111 48 N HN 0.659 nan 8.380 nan 0.000 0.497 49 S N 2.505 118.228 115.700 0.039 0.000 2.810 49 S HA -0.058 4.413 4.470 0.001 0.000 0.329 49 S C 2.203 176.835 174.600 0.053 0.000 1.231 49 S CA -0.072 58.150 58.200 0.038 0.000 1.042 49 S CB -0.010 63.209 63.200 0.031 0.000 0.756 49 S HN 0.316 nan 8.310 nan 0.000 0.504 50 I N 2.239 122.834 120.570 0.042 0.000 2.203 50 I HA -0.331 3.840 4.170 0.001 0.000 0.237 50 I C 2.371 178.525 176.117 0.061 0.000 0.993 50 I CA 1.985 63.310 61.300 0.040 0.000 1.277 50 I CB -1.832 36.188 38.000 0.033 0.000 0.984 50 I HN 0.675 nan 8.210 nan 0.000 0.402 51 G N 0.637 109.500 108.800 0.105 0.000 2.703 51 G HA2 -0.364 3.597 3.960 0.001 0.000 0.222 51 G HA3 -0.364 3.597 3.960 0.001 0.000 0.222 51 G C 1.549 176.542 174.900 0.155 0.000 1.183 51 G CA 1.834 47.050 45.100 0.194 0.000 0.775 51 G HN 0.673 nan 8.290 nan 0.000 0.615 52 c N 0.781 119.497 118.600 0.193 0.000 2.411 52 c HA -0.025 4.545 4.570 0.001 0.000 0.279 52 c C 3.275 177.407 174.090 0.070 0.000 1.288 52 c CA 0.991 57.421 56.329 0.168 0.000 1.764 52 c CB -1.192 41.406 42.510 0.146 0.000 1.974 52 c HN 0.527 nan 8.230 nan 0.000 0.498 53 S N 1.365 117.090 115.700 0.041 0.000 2.427 53 S HA -0.290 4.181 4.470 0.001 0.000 0.261 53 S C 1.590 176.171 174.600 -0.031 0.000 1.091 53 S CA 2.571 60.773 58.200 0.005 0.000 1.251 53 S CB -1.096 62.104 63.200 -0.000 0.000 1.160 53 S HN 0.877 nan 8.310 nan 0.000 0.436 54 T N -0.540 113.980 114.554 -0.056 0.000 3.366 54 T HA 0.480 4.830 4.350 0.001 0.000 0.249 54 T C -0.140 174.472 174.700 -0.146 0.000 1.028 54 T CA -0.125 61.914 62.100 -0.102 0.000 0.938 54 T CB -0.155 68.650 68.868 -0.106 0.000 1.046 54 T HN 0.143 nan 8.240 nan 0.000 0.587 55 K N 0.733 121.068 120.400 -0.109 0.000 2.375 55 K HA 0.336 4.656 4.320 0.001 0.000 0.249 55 K C -0.602 175.971 176.600 -0.044 0.000 0.942 55 K CA -0.854 55.376 56.287 -0.096 0.000 0.806 55 K CB 1.027 33.504 32.500 -0.038 0.000 1.227 55 K HN 0.249 nan 8.250 nan 0.000 0.430 56 H N 3.384 122.482 119.070 0.047 0.000 3.046 56 H HA 0.076 4.632 4.556 0.001 0.000 0.303 56 H C -0.358 175.181 175.328 0.352 0.000 1.002 56 H CA 0.624 56.704 56.048 0.053 0.000 1.460 56 H CB 0.212 29.875 29.762 -0.165 0.000 1.493 56 H HN 0.255 nan 8.280 nan 0.000 0.559 57 L N 4.063 125.510 121.223 0.373 0.000 2.334 57 L HA 0.245 4.586 4.340 0.001 0.000 0.273 57 L C -0.234 176.975 176.870 0.566 0.000 1.013 57 L CA -1.047 54.054 54.840 0.436 0.000 0.816 57 L CB 1.416 43.614 42.059 0.231 0.000 1.278 57 L HN 0.527 nan 8.230 nan 0.000 0.431 58 Y N 2.225 122.778 120.300 0.421 0.000 2.320 58 Y HA 0.385 4.935 4.550 0.001 0.000 0.334 58 Y C -0.636 175.365 175.900 0.168 0.000 1.055 58 Y CA -0.277 58.023 58.100 0.335 0.000 1.143 58 Y CB 1.168 39.692 38.460 0.106 0.000 1.193 58 Y HN 0.532 nan 8.280 nan 0.000 0.477 59 D N 2.940 122.961 120.400 -0.633 0.000 2.787 59 D HA 0.276 4.917 4.640 0.001 0.000 0.246 59 D C -0.589 175.259 176.300 -0.754 0.000 1.150 59 D CA -0.522 53.161 54.000 -0.528 0.000 0.864 59 D CB 2.231 42.920 40.800 -0.184 0.000 1.481 59 D HN 0.600 nan 8.370 nan 0.000 0.509 60 S N 1.718 117.105 115.700 -0.521 0.000 2.506 60 S HA -0.040 4.431 4.470 0.001 0.000 0.230 60 S C 1.979 176.539 174.600 -0.067 0.000 1.066 60 S CA 0.654 58.555 58.200 -0.498 0.000 0.940 60 S CB -0.491 62.341 63.200 -0.613 0.000 0.818 60 S HN 0.623 nan 8.310 nan 0.000 0.518 61 S N 3.846 119.573 115.700 0.045 0.000 2.407 61 S HA -0.315 4.155 4.470 0.001 0.000 0.244 61 S C 1.739 176.384 174.600 0.075 0.000 1.077 61 S CA 1.493 59.758 58.200 0.109 0.000 1.159 61 S CB -0.831 62.406 63.200 0.062 0.000 1.045 61 S HN 0.268 nan 8.310 nan 0.000 0.438 62 K N 2.024 122.424 120.400 -0.001 0.000 2.242 62 K HA 0.040 4.360 4.320 0.001 0.000 0.206 62 K C 1.490 178.120 176.600 0.049 0.000 1.045 62 K CA 1.212 57.504 56.287 0.008 0.000 0.930 62 K CB -1.222 31.257 32.500 -0.034 0.000 0.726 62 K HN 0.600 nan 8.250 nan 0.000 0.462 63 S N 0.958 116.704 115.700 0.077 0.000 2.722 63 S HA 0.412 4.882 4.470 0.001 0.000 0.292 63 S C -0.570 174.135 174.600 0.176 0.000 1.135 63 S CA -0.831 57.449 58.200 0.132 0.000 1.003 63 S CB 1.021 64.323 63.200 0.170 0.000 1.067 63 S HN 0.266 nan 8.310 nan 0.000 0.546 64 K N 0.973 121.467 120.400 0.156 0.000 2.895 64 K HA 0.501 4.822 4.320 0.001 0.000 0.191 64 K C -0.443 176.238 176.600 0.135 0.000 1.117 64 K CA -0.626 55.748 56.287 0.145 0.000 0.988 64 K CB 0.550 33.109 32.500 0.099 0.000 1.181 64 K HN 0.415 nan 8.250 nan 0.000 0.598 65 S N 0.954 116.764 115.700 0.183 0.000 2.184 65 S HA -0.051 4.420 4.470 0.001 0.000 0.253 65 S C -0.584 174.161 174.600 0.242 0.000 0.950 65 S CA -0.346 57.950 58.200 0.162 0.000 1.541 65 S CB -0.163 63.121 63.200 0.139 0.000 1.172 65 S HN 0.552 nan 8.310 nan 0.000 0.577 66 Y N 4.531 124.924 120.300 0.156 0.000 2.759 66 Y HA 0.054 4.604 4.550 0.001 0.000 0.397 66 Y C 0.225 176.199 175.900 0.123 0.000 1.338 66 Y CA 0.496 58.706 58.100 0.183 0.000 1.731 66 Y CB -0.696 37.887 38.460 0.205 0.000 1.189 66 Y HN 0.415 nan 8.280 nan 0.000 0.495 67 E N 5.906 126.187 120.200 0.136 0.000 2.249 67 E HA 0.218 4.568 4.350 0.001 0.000 0.280 67 E C -0.705 175.768 176.600 -0.212 0.000 1.016 67 E CA -0.852 55.482 56.400 -0.109 0.000 0.830 67 E CB 0.810 30.511 29.700 0.002 0.000 1.081 67 E HN 0.635 nan 8.360 nan 0.000 0.395 68 K N 3.067 123.259 120.400 -0.347 0.000 2.144 68 K HA 0.052 4.373 4.320 0.001 0.000 0.270 68 K C -0.411 176.193 176.600 0.007 0.000 1.005 68 K CA -0.187 55.999 56.287 -0.168 0.000 0.932 68 K CB 1.064 33.440 32.500 -0.206 0.000 1.021 68 K HN 0.532 nan 8.250 nan 0.000 0.462 69 D N 1.222 121.691 120.400 0.115 0.000 2.957 69 D HA 0.142 4.782 4.640 0.001 0.000 0.175 69 D C 0.854 177.247 176.300 0.154 0.000 1.502 69 D CA 1.278 55.343 54.000 0.109 0.000 1.524 69 D CB -0.021 40.849 40.800 0.116 0.000 1.300 69 D HN 0.752 nan 8.370 nan 0.000 0.241 70 G N 0.464 109.435 108.800 0.285 0.000 2.245 70 G HA2 -0.263 3.698 3.960 0.001 0.000 0.264 70 G HA3 -0.263 3.698 3.960 0.001 0.000 0.264 70 G C 0.579 175.580 174.900 0.168 0.000 0.985 70 G CA 0.979 46.216 45.100 0.227 0.000 0.625 70 G HN 0.540 nan 8.290 nan 0.000 0.536 71 T N 2.033 116.702 114.554 0.193 0.000 2.849 71 T HA 0.337 4.688 4.350 0.001 0.000 0.289 71 T C 0.764 175.587 174.700 0.204 0.000 1.010 71 T CA 0.878 63.085 62.100 0.179 0.000 1.161 71 T CB 0.188 69.187 68.868 0.219 0.000 0.989 71 T HN 0.459 nan 8.240 nan 0.000 0.523 72 K N 2.480 122.949 120.400 0.115 0.000 2.185 72 K HA 0.730 5.051 4.320 0.001 0.000 0.271 72 K C -0.437 176.181 176.600 0.029 0.000 1.013 72 K CA -0.546 55.793 56.287 0.086 0.000 0.943 72 K CB 1.370 33.889 32.500 0.032 0.000 0.998 72 K HN 0.313 nan 8.250 nan 0.000 0.468 73 V N 0.726 120.606 119.914 -0.058 0.000 3.234 73 V HA 0.305 4.425 4.120 0.001 0.000 0.280 73 V C -1.910 174.069 176.094 -0.190 0.000 1.580 73 V CA -0.747 61.472 62.300 -0.134 0.000 1.032 73 V CB 2.326 34.004 31.823 -0.241 0.000 1.203 73 V HN 0.975 nan 8.190 nan 0.000 0.459 74 E N 3.831 123.934 120.200 -0.162 0.000 2.408 74 E HA 0.795 5.146 4.350 0.001 0.000 0.275 74 E C -1.536 174.958 176.600 -0.176 0.000 0.935 74 E CA -0.920 55.375 56.400 -0.175 0.000 0.775 74 E CB 2.915 32.537 29.700 -0.130 0.000 1.277 74 E HN 0.526 nan 8.360 nan 0.000 0.455 75 I N 0.979 121.422 120.570 -0.211 0.000 2.545 75 I HA 0.330 4.500 4.170 0.001 0.000 0.292 75 I C -0.766 175.206 176.117 -0.241 0.000 1.040 75 I CA -0.962 60.174 61.300 -0.273 0.000 1.068 75 I CB 2.470 40.227 38.000 -0.405 0.000 1.251 75 I HN 0.537 nan 8.210 nan 0.000 0.424 76 T N 4.920 119.334 114.554 -0.233 0.000 3.154 76 T HA 0.400 4.751 4.350 0.001 0.000 0.381 76 T C -0.285 174.359 174.700 -0.092 0.000 1.368 76 T CA -0.356 61.682 62.100 -0.104 0.000 1.155 76 T CB -0.402 68.433 68.868 -0.055 0.000 1.120 76 T HN 0.179 nan 8.240 nan 0.000 0.570 77 Y N 0.640 120.959 120.300 0.033 0.000 2.279 77 Y HA 0.323 4.873 4.550 0.001 0.000 0.350 77 Y C 2.014 177.955 175.900 0.069 0.000 1.288 77 Y CA 0.149 58.292 58.100 0.072 0.000 1.547 77 Y CB 0.273 38.792 38.460 0.099 0.000 1.381 77 Y HN 0.571 nan 8.280 nan 0.000 0.630 78 G N -0.343 108.620 108.800 0.272 0.000 2.469 78 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 78 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 78 G C 0.964 175.953 174.900 0.148 0.000 1.150 78 G CA 1.247 46.451 45.100 0.172 0.000 0.763 78 G HN 0.472 nan 8.290 nan 0.000 0.561 79 S N 0.405 116.204 115.700 0.165 0.000 2.506 79 S HA 0.575 5.046 4.470 0.001 0.000 0.245 79 S C 0.464 175.144 174.600 0.133 0.000 1.088 79 S CA 0.193 58.471 58.200 0.131 0.000 1.099 79 S CB 0.300 63.569 63.200 0.116 0.000 0.805 79 S HN 0.955 nan 8.310 nan 0.000 0.461 80 G N 0.068 108.955 108.800 0.146 0.000 2.352 80 G HA2 0.347 4.307 3.960 0.001 0.000 0.283 80 G HA3 0.347 4.307 3.960 0.001 0.000 0.283 80 G C -1.338 173.630 174.900 0.114 0.000 1.308 80 G CA -0.570 44.596 45.100 0.110 0.000 0.892 80 G HN 0.086 nan 8.290 nan 0.000 0.504 81 T N -0.314 114.267 114.554 0.045 0.000 2.956 81 T HA 0.698 5.048 4.350 0.001 0.000 0.312 81 T C -0.459 174.185 174.700 -0.092 0.000 1.151 81 T CA 0.176 62.274 62.100 -0.003 0.000 1.024 81 T CB 1.604 70.456 68.868 -0.027 0.000 1.140 81 T HN 1.731 nan 8.240 nan 0.000 0.473 82 V N 1.208 121.025 119.914 -0.162 0.000 2.960 82 V HA 0.863 4.983 4.120 0.001 0.000 0.315 82 V C -0.761 175.176 176.094 -0.262 0.000 1.087 82 V CA -1.136 60.978 62.300 -0.309 0.000 0.982 82 V CB 2.100 33.570 31.823 -0.589 0.000 1.039 82 V HN 0.839 nan 8.190 nan 0.000 0.437 83 R N 0.846 121.196 120.500 -0.249 0.000 2.771 83 R HA 0.886 5.226 4.340 0.001 0.000 0.274 83 R C 0.056 176.276 176.300 -0.133 0.000 0.987 83 R CA -0.125 55.877 56.100 -0.163 0.000 0.908 83 R CB 2.381 32.623 30.300 -0.097 0.000 1.213 83 R HN 1.341 nan 8.270 nan 0.000 0.468 84 G N 1.090 109.857 108.800 -0.054 0.000 2.566 84 G HA2 0.337 4.298 3.960 0.001 0.000 0.138 84 G HA3 0.337 4.298 3.960 0.001 0.000 0.138 84 G C -1.908 173.133 174.900 0.235 0.000 1.133 84 G CA -0.448 44.691 45.100 0.065 0.000 1.037 84 G HN 0.495 nan 8.290 nan 0.000 0.491 85 F N -1.770 118.082 119.950 -0.163 0.000 2.690 85 F HA 0.714 5.241 4.527 0.001 0.000 0.311 85 F C -0.878 174.821 175.800 -0.168 0.000 1.111 85 F CA -2.167 55.737 58.000 -0.161 0.000 1.003 85 F CB 0.210 39.181 39.000 -0.048 0.000 1.283 85 F HN 0.481 nan 8.300 nan 0.000 0.442 86 F N 1.789 121.730 119.950 -0.015 0.000 2.595 86 F HA 0.449 4.976 4.527 0.001 0.000 0.359 86 F C 0.900 176.584 175.800 -0.194 0.000 1.147 86 F CA 1.056 58.961 58.000 -0.158 0.000 1.341 86 F CB 0.753 39.696 39.000 -0.094 0.000 1.104 86 F HN 0.634 nan 8.300 nan 0.000 0.603 87 S N 1.783 117.323 115.700 -0.267 0.000 2.618 87 S HA 0.511 4.982 4.470 0.001 0.000 0.277 87 S C -1.209 173.109 174.600 -0.469 0.000 1.138 87 S CA -1.118 56.880 58.200 -0.338 0.000 0.844 87 S CB 2.269 65.080 63.200 -0.649 0.000 1.127 87 S HN 0.506 nan 8.310 nan 0.000 0.474 88 K N 1.469 121.792 120.400 -0.128 0.000 2.545 88 K HA 0.539 4.859 4.320 0.001 0.000 0.252 88 K C -1.601 175.148 176.600 0.248 0.000 0.948 88 K CA -0.356 55.936 56.287 0.008 0.000 0.827 88 K CB 1.139 33.643 32.500 0.007 0.000 1.128 88 K HN 0.633 nan 8.250 nan 0.000 0.429 89 D N 2.520 123.173 120.400 0.421 0.000 2.989 89 D HA 0.294 4.934 4.640 0.001 0.000 0.284 89 D C -1.517 174.957 176.300 0.289 0.000 1.212 89 D CA -0.577 53.669 54.000 0.409 0.000 1.055 89 D CB 1.028 42.126 40.800 0.497 0.000 1.351 89 D HN 0.355 nan 8.370 nan 0.000 0.611 90 L N 1.539 122.881 121.223 0.198 0.000 2.264 90 L HA 0.518 4.859 4.340 0.001 0.000 0.289 90 L C -1.242 175.651 176.870 0.038 0.000 1.044 90 L CA -0.374 54.529 54.840 0.105 0.000 0.807 90 L CB 0.852 42.937 42.059 0.043 0.000 1.192 90 L HN 0.110 nan 8.230 nan 0.000 0.425 91 V N 4.634 124.571 119.914 0.037 0.000 2.417 91 V HA 0.634 4.755 4.120 0.001 0.000 0.291 91 V C 0.032 176.105 176.094 -0.035 0.000 1.024 91 V CA -0.245 62.032 62.300 -0.038 0.000 0.861 91 V CB 1.876 33.665 31.823 -0.056 0.000 0.985 91 V HN 0.905 nan 8.190 nan 0.000 0.436 92 T N 5.663 120.203 114.554 -0.024 0.000 2.886 92 T HA 0.607 4.957 4.350 0.001 0.000 0.292 92 T C -0.802 173.933 174.700 0.059 0.000 1.012 92 T CA -0.602 61.514 62.100 0.028 0.000 0.982 92 T CB 1.296 70.198 68.868 0.057 0.000 1.018 92 T HN 0.396 nan 8.240 nan 0.000 0.451 93 L N 4.669 125.939 121.223 0.079 0.000 2.784 93 L HA 0.453 4.794 4.340 0.001 0.000 0.241 93 L C 1.539 178.479 176.870 0.116 0.000 1.352 93 L CA -0.164 54.736 54.840 0.101 0.000 0.911 93 L CB -0.358 41.753 42.059 0.087 0.000 1.227 93 L HN 1.244 nan 8.230 nan 0.000 0.501 94 G N 1.159 110.032 108.800 0.121 0.000 2.950 94 G HA2 -0.485 3.475 3.960 0.001 0.000 0.299 94 G HA3 -0.485 3.475 3.960 0.001 0.000 0.299 94 G C 0.622 175.609 174.900 0.144 0.000 1.310 94 G CA 1.048 46.220 45.100 0.120 0.000 0.994 94 G HN 0.395 nan 8.290 nan 0.000 0.575 95 Y N 2.028 122.345 120.300 0.029 0.000 2.224 95 Y HA 0.354 4.904 4.550 0.001 0.000 0.289 95 Y C 1.545 177.466 175.900 0.034 0.000 1.146 95 Y CA 1.917 60.032 58.100 0.025 0.000 1.182 95 Y CB -0.133 38.335 38.460 0.013 0.000 0.983 95 Y HN 0.413 nan 8.280 nan 0.000 0.524 96 L N -0.395 121.017 121.223 0.316 0.000 2.334 96 L HA 0.404 4.745 4.340 0.001 0.000 0.272 96 L C 0.298 177.246 176.870 0.129 0.000 1.020 96 L CA -0.620 54.354 54.840 0.224 0.000 0.812 96 L CB 1.794 43.955 42.059 0.170 0.000 1.264 96 L HN -0.192 nan 8.230 nan 0.000 0.439 97 S N 1.350 117.113 115.700 0.104 0.000 2.801 97 S HA 0.892 5.362 4.470 0.001 0.000 0.312 97 S C -1.041 173.593 174.600 0.056 0.000 1.112 97 S CA -0.601 57.642 58.200 0.073 0.000 0.943 97 S CB 2.046 65.294 63.200 0.081 0.000 1.269 97 S HN 0.520 nan 8.310 nan 0.000 0.558 98 L N 1.292 122.545 121.223 0.051 0.000 3.870 98 L HA 0.281 4.622 4.340 0.001 0.000 0.232 98 L C -3.046 173.886 176.870 0.103 0.000 1.017 98 L CA -1.038 53.843 54.840 0.067 0.000 1.032 98 L CB 1.983 44.064 42.059 0.037 0.000 1.585 98 L HN 0.421 nan 8.230 nan 0.000 0.417 99 P HA 0.324 nan 4.420 nan 0.000 0.297 99 P C -1.922 175.535 177.300 0.263 0.000 1.342 99 P CA 0.014 63.217 63.100 0.172 0.000 0.801 99 P CB 0.962 32.739 31.700 0.127 0.000 0.920 100 Y N 2.044 122.409 120.300 0.109 0.000 2.669 100 Y HA 0.500 5.050 4.550 0.001 0.000 0.335 100 Y C -0.253 175.748 175.900 0.168 0.000 1.116 100 Y CA -1.237 56.930 58.100 0.112 0.000 1.081 100 Y CB 2.478 41.000 38.460 0.102 0.000 1.297 100 Y HN 0.178 nan 8.280 nan 0.000 0.484 101 K N 3.231 123.516 120.400 -0.192 0.000 2.265 101 K HA 0.503 4.823 4.320 0.001 0.000 0.267 101 K C -1.700 174.971 176.600 0.119 0.000 0.994 101 K CA -0.347 55.859 56.287 -0.134 0.000 0.860 101 K CB 0.438 32.724 32.500 -0.355 0.000 1.099 101 K HN 0.494 nan 8.250 nan 0.000 0.448 102 F N 2.266 122.287 119.950 0.119 0.000 2.706 102 F HA 0.614 5.142 4.527 0.001 0.000 0.328 102 F C -1.067 174.793 175.800 0.100 0.000 1.123 102 F CA -1.393 56.685 58.000 0.130 0.000 0.978 102 F CB 0.789 39.793 39.000 0.007 0.000 1.404 102 F HN 0.143 nan 8.300 nan 0.000 0.497 103 I N 1.187 121.897 120.570 0.234 0.000 2.377 103 I HA 0.279 4.449 4.170 0.001 0.000 0.293 103 I C -0.620 175.482 176.117 -0.025 0.000 0.987 103 I CA -0.582 60.643 61.300 -0.125 0.000 1.185 103 I CB 1.783 39.660 38.000 -0.206 0.000 1.341 103 I HN 0.669 nan 8.210 nan 0.000 0.455 104 E N 5.362 125.305 120.200 -0.428 0.000 2.081 104 E HA 0.308 4.658 4.350 0.001 0.000 0.281 104 E C -1.053 175.283 176.600 -0.441 0.000 0.986 104 E CA -0.546 55.605 56.400 -0.415 0.000 0.796 104 E CB 1.285 30.476 29.700 -0.849 0.000 1.085 104 E HN 0.309 nan 8.360 nan 0.000 0.398 105 V N 4.051 123.886 119.914 -0.132 0.000 2.583 105 V HA 0.086 4.206 4.120 0.001 0.000 0.287 105 V C 0.836 176.898 176.094 -0.054 0.000 1.051 105 V CA 0.003 62.215 62.300 -0.147 0.000 1.010 105 V CB 1.409 33.113 31.823 -0.198 0.000 0.988 105 V HN 0.803 nan 8.190 nan 0.000 0.478 106 T N 2.026 116.559 114.554 -0.036 0.000 3.391 106 T HA 0.081 4.432 4.350 0.001 0.000 0.233 106 T C 0.196 174.881 174.700 -0.025 0.000 0.960 106 T CA 0.260 62.387 62.100 0.044 0.000 1.342 106 T CB 0.108 69.065 68.868 0.149 0.000 1.124 106 T HN 0.761 nan 8.240 nan 0.000 0.396 107 D N 1.465 121.829 120.400 -0.060 0.000 2.396 107 D HA 0.365 5.005 4.640 0.001 0.000 0.225 107 D C 0.779 176.984 176.300 -0.157 0.000 1.121 107 D CA 0.044 53.997 54.000 -0.079 0.000 0.853 107 D CB 1.404 42.173 40.800 -0.053 0.000 1.043 107 D HN 0.221 nan 8.370 nan 0.000 0.500 108 T N 1.928 116.382 114.554 -0.167 0.000 3.115 108 T HA 0.041 4.391 4.350 0.001 0.000 0.235 108 T C -0.314 174.305 174.700 -0.135 0.000 0.999 108 T CA 0.196 62.146 62.100 -0.250 0.000 1.276 108 T CB -0.657 67.991 68.868 -0.366 0.000 0.967 108 T HN 0.425 nan 8.240 nan 0.000 0.420 109 D N 2.762 123.125 120.400 -0.063 0.000 5.698 109 D HA 0.123 4.763 4.640 0.001 0.000 0.147 109 D C 0.452 176.741 176.300 -0.019 0.000 1.063 109 D CA 1.524 55.518 54.000 -0.010 0.000 0.693 109 D CB 0.011 40.812 40.800 0.003 0.000 1.316 109 D HN 0.643 nan 8.370 nan 0.000 0.740 110 D N 0.803 121.206 120.400 0.005 0.000 3.907 110 D HA -0.162 4.479 4.640 0.001 0.000 0.423 110 D C 0.617 176.939 176.300 0.036 0.000 0.374 110 D CA -0.332 53.674 54.000 0.009 0.000 0.840 110 D CB -1.119 39.669 40.800 -0.021 0.000 1.500 110 D HN 0.237 nan 8.370 nan 0.000 0.218 111 L N 1.828 123.064 121.223 0.020 0.000 2.713 111 L HA 0.343 4.683 4.340 0.001 0.000 0.245 111 L C -0.185 176.763 176.870 0.131 0.000 1.169 111 L CA 0.866 55.749 54.840 0.073 0.000 0.962 111 L CB -0.476 41.602 42.059 0.032 0.000 1.161 111 L HN 0.126 nan 8.230 nan 0.000 0.427 112 E N -0.656 119.602 120.200 0.096 0.000 2.149 112 E HA 0.362 4.713 4.350 0.001 0.000 0.255 112 E C -2.067 174.588 176.600 0.091 0.000 0.888 112 E CA -1.435 55.032 56.400 0.111 0.000 0.742 112 E CB 1.094 30.845 29.700 0.085 0.000 1.164 112 E HN 0.030 nan 8.360 nan 0.000 0.422 113 P HA 0.161 nan 4.420 nan 0.000 0.332 113 P C 0.656 178.019 177.300 0.106 0.000 1.067 113 P CA -0.268 62.888 63.100 0.093 0.000 1.316 113 P CB 0.545 32.291 31.700 0.077 0.000 1.222 114 L N -0.329 120.970 121.223 0.126 0.000 4.002 114 L HA -0.387 3.954 4.340 0.001 0.000 0.059 114 L C 2.079 179.062 176.870 0.189 0.000 3.365 114 L CA 2.732 57.681 54.840 0.180 0.000 1.572 114 L CB -2.270 39.916 42.059 0.212 0.000 2.902 114 L HN 0.054 nan 8.230 nan 0.000 0.691 115 Y N 0.620 120.967 120.300 0.077 0.000 2.181 115 Y HA -0.392 4.158 4.550 0.001 0.000 0.279 115 Y C 2.884 178.734 175.900 -0.083 0.000 1.228 115 Y CA 3.071 61.165 58.100 -0.010 0.000 1.164 115 Y CB -0.107 38.329 38.460 -0.040 0.000 0.959 115 Y HN 0.748 nan 8.280 nan 0.000 0.521 116 T N -2.718 111.764 114.554 -0.120 0.000 2.894 116 T HA 0.018 4.369 4.350 0.001 0.000 0.258 116 T C 1.999 176.629 174.700 -0.116 0.000 1.043 116 T CA 0.820 62.807 62.100 -0.187 0.000 1.141 116 T CB -0.768 68.060 68.868 -0.067 0.000 0.873 116 T HN 0.351 nan 8.240 nan 0.000 0.449 117 A N 1.949 124.755 122.820 -0.024 0.000 2.084 117 A HA 0.416 4.736 4.320 0.001 0.000 0.221 117 A C 1.534 179.133 177.584 0.024 0.000 1.161 117 A CA 1.219 53.264 52.037 0.014 0.000 0.653 117 A CB -1.109 17.923 19.000 0.054 0.000 0.802 117 A HN 0.971 nan 8.150 nan 0.000 0.457 118 A N -0.196 122.646 122.820 0.036 0.000 2.304 118 A HA 0.514 4.835 4.320 0.001 0.000 0.323 118 A C 0.170 177.797 177.584 0.071 0.000 1.195 118 A CA -0.517 51.599 52.037 0.133 0.000 0.826 118 A CB 0.466 19.708 19.000 0.403 0.000 1.184 118 A HN 0.241 nan 8.150 nan 0.000 0.496 119 E N 1.894 122.136 120.200 0.070 0.000 3.057 119 E HA 0.121 4.472 4.350 0.001 0.000 0.314 119 E C -1.108 175.526 176.600 0.056 0.000 1.433 119 E CA 0.434 56.826 56.400 -0.014 0.000 1.546 119 E CB -0.832 28.838 29.700 -0.050 0.000 1.224 119 E HN 0.493 nan 8.360 nan 0.000 0.483 120 F N -2.349 117.513 119.950 -0.147 0.000 2.631 120 F HA 0.377 4.905 4.527 0.001 0.000 0.308 120 F C 0.079 175.829 175.800 -0.083 0.000 1.097 120 F CA -1.078 56.862 58.000 -0.099 0.000 0.952 120 F CB 1.139 40.114 39.000 -0.043 0.000 1.307 120 F HN -0.295 nan 8.300 nan 0.000 0.450 121 D N 1.428 121.824 120.400 -0.007 0.000 2.652 121 D HA 0.294 4.935 4.640 0.001 0.000 0.261 121 D C 0.726 176.948 176.300 -0.130 0.000 1.024 121 D CA 0.974 54.971 54.000 -0.004 0.000 0.958 121 D CB 0.326 41.294 40.800 0.281 0.000 1.113 121 D HN 0.759 nan 8.370 nan 0.000 0.471 122 G N -0.165 108.497 108.800 -0.231 0.000 3.105 122 G HA2 0.694 4.655 3.960 0.001 0.000 0.277 122 G HA3 0.694 4.655 3.960 0.001 0.000 0.277 122 G C -1.267 173.204 174.900 -0.714 0.000 1.375 122 G CA -0.513 44.031 45.100 -0.927 0.000 0.962 122 G HN 0.040 nan 8.290 nan 0.000 0.541 123 I N 0.040 119.979 120.570 -1.053 0.000 2.569 123 I HA 0.337 4.508 4.170 0.001 0.000 0.290 123 I C -1.509 174.320 176.117 -0.479 0.000 1.088 123 I CA -0.758 60.172 61.300 -0.616 0.000 1.047 123 I CB 2.503 40.242 38.000 -0.435 0.000 1.237 123 I HN 0.343 nan 8.210 nan 0.000 0.421 124 L N 6.149 127.102 121.223 -0.450 0.000 2.319 124 L HA 0.771 5.112 4.340 0.001 0.000 0.281 124 L C 0.032 176.779 176.870 -0.206 0.000 1.005 124 L CA 0.003 54.619 54.840 -0.373 0.000 0.828 124 L CB 1.227 42.891 42.059 -0.659 0.000 1.227 124 L HN 0.600 nan 8.230 nan 0.000 0.415 125 G N 4.616 113.396 108.800 -0.033 0.000 2.503 125 G HA2 0.462 4.422 3.960 0.001 0.000 0.257 125 G HA3 0.462 4.422 3.960 0.001 0.000 0.257 125 G C 0.049 174.977 174.900 0.046 0.000 1.214 125 G CA -0.534 44.598 45.100 0.052 0.000 0.839 125 G HN 0.727 nan 8.290 nan 0.000 0.559 126 L N 1.959 123.229 121.223 0.078 0.000 3.267 126 L HA 0.276 4.617 4.340 0.001 0.000 0.289 126 L C 1.437 178.567 176.870 0.433 0.000 1.260 126 L CA -0.381 54.527 54.840 0.114 0.000 1.034 126 L CB 0.294 42.153 42.059 -0.333 0.000 1.413 126 L HN 0.658 nan 8.230 nan 0.000 0.594 127 G N -0.723 108.272 108.800 0.324 0.000 2.508 127 G HA2 0.236 4.196 3.960 0.001 0.000 0.278 127 G HA3 0.236 4.196 3.960 0.001 0.000 0.278 127 G C -1.041 173.931 174.900 0.120 0.000 1.389 127 G CA -0.351 44.925 45.100 0.293 0.000 1.050 127 G HN 0.012 nan 8.290 nan 0.000 0.522 128 W N -1.060 120.260 121.300 0.033 0.000 2.089 128 W HA 0.472 5.133 4.660 0.001 0.000 0.362 128 W C 1.806 178.334 176.519 0.016 0.000 1.362 128 W CA -0.618 56.748 57.345 0.035 0.000 1.460 128 W CB 0.992 30.388 29.460 -0.105 0.000 1.204 128 W HN 0.508 nan 8.180 nan 0.000 0.657 129 K N 0.090 120.641 120.400 0.251 0.000 2.002 129 K HA -0.213 4.108 4.320 0.001 0.000 0.209 129 K C 1.112 177.766 176.600 0.089 0.000 1.048 129 K CA 2.116 58.476 56.287 0.122 0.000 0.930 129 K CB -0.287 32.266 32.500 0.089 0.000 0.714 129 K HN 0.417 nan 8.250 nan 0.000 0.438 130 D N 0.687 121.142 120.400 0.091 0.000 2.354 130 D HA -0.154 4.487 4.640 0.001 0.000 0.216 130 D C 1.346 177.645 176.300 -0.002 0.000 0.970 130 D CA 0.565 54.585 54.000 0.034 0.000 0.905 130 D CB 0.059 40.870 40.800 0.019 0.000 0.903 130 D HN 0.147 nan 8.370 nan 0.000 0.508 131 L N -0.348 120.871 121.223 -0.007 0.000 2.567 131 L HA 0.148 4.488 4.340 0.001 0.000 0.225 131 L C 0.592 177.434 176.870 -0.048 0.000 1.119 131 L CA 0.133 54.916 54.840 -0.095 0.000 0.871 131 L CB -0.015 41.937 42.059 -0.177 0.000 1.036 131 L HN -0.109 nan 8.230 nan 0.000 0.459 132 S N -0.743 114.962 115.700 0.008 0.000 2.654 132 S HA 0.533 5.003 4.470 0.001 0.000 0.283 132 S C -0.097 174.524 174.600 0.034 0.000 1.180 132 S CA -0.707 57.515 58.200 0.037 0.000 1.021 132 S CB 1.054 64.295 63.200 0.068 0.000 1.018 132 S HN 0.119 nan 8.310 nan 0.000 0.532 133 I N 2.276 122.883 120.570 0.061 0.000 2.297 133 I HA 0.512 4.682 4.170 0.001 0.000 0.291 133 I C 1.201 177.436 176.117 0.197 0.000 1.033 133 I CA 0.063 61.413 61.300 0.083 0.000 1.253 133 I CB 0.610 38.633 38.000 0.039 0.000 1.396 133 I HN 1.131 nan 8.210 nan 0.000 0.476 134 G N 3.420 112.293 108.800 0.123 0.000 2.144 134 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 134 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 134 G C 0.378 175.243 174.900 -0.058 0.000 0.988 134 G CA -0.119 45.013 45.100 0.054 0.000 0.659 134 G HN 0.636 nan 8.290 nan 0.000 0.522 135 S N -0.770 114.921 115.700 -0.014 0.000 3.310 135 S HA -0.183 4.287 4.470 0.001 0.000 0.431 135 S C 0.205 174.761 174.600 -0.073 0.000 0.807 135 S CA 1.266 59.448 58.200 -0.031 0.000 1.358 135 S CB -0.805 62.374 63.200 -0.036 0.000 1.027 135 S HN 1.027 nan 8.310 nan 0.000 0.666 136 I N 2.481 123.023 120.570 -0.046 0.000 2.608 136 I HA 0.324 4.494 4.170 0.001 0.000 0.295 136 I C -0.538 175.567 176.117 -0.020 0.000 1.049 136 I CA -1.078 60.170 61.300 -0.088 0.000 1.063 136 I CB 2.031 39.969 38.000 -0.104 0.000 1.248 136 I HN 0.314 nan 8.210 nan 0.000 0.424 137 D N 7.582 127.962 120.400 -0.034 0.000 2.348 137 D HA 0.187 4.827 4.640 0.001 0.000 0.253 137 D C -2.343 174.019 176.300 0.104 0.000 1.161 137 D CA -1.092 52.914 54.000 0.009 0.000 0.876 137 D CB 0.237 41.033 40.800 -0.007 0.000 1.160 137 D HN 0.180 nan 8.370 nan 0.000 0.459 138 P HA -0.057 nan 4.420 nan 0.000 0.258 138 P C 1.256 178.582 177.300 0.043 0.000 1.187 138 P CA -0.059 63.072 63.100 0.051 0.000 0.767 138 P CB 0.420 32.045 31.700 -0.125 0.000 0.770 139 I N 2.437 123.063 120.570 0.093 0.000 2.130 139 I HA -0.367 3.803 4.170 0.001 0.000 0.241 139 I C 1.928 178.043 176.117 -0.004 0.000 1.023 139 I CA 1.820 63.073 61.300 -0.079 0.000 1.293 139 I CB -1.658 36.163 38.000 -0.300 0.000 1.001 139 I HN 0.051 nan 8.210 nan 0.000 0.407 140 V N 0.925 120.886 119.914 0.078 0.000 2.287 140 V HA -0.238 3.883 4.120 0.001 0.000 0.248 140 V C 2.705 178.818 176.094 0.031 0.000 1.053 140 V CA 2.046 64.441 62.300 0.159 0.000 1.027 140 V CB -0.687 31.429 31.823 0.488 0.000 0.646 140 V HN 0.427 nan 8.190 nan 0.000 0.447 141 V N -0.095 119.664 119.914 -0.258 0.000 2.439 141 V HA -0.315 3.805 4.120 0.001 0.000 0.253 141 V C 2.175 178.213 176.094 -0.094 0.000 1.074 141 V CA 2.481 64.591 62.300 -0.316 0.000 1.076 141 V CB -0.490 31.018 31.823 -0.525 0.000 0.664 141 V HN 0.708 nan 8.190 nan 0.000 0.461 142 E N -1.789 118.392 120.200 -0.031 0.000 2.548 142 E HA 0.195 4.545 4.350 0.001 0.000 0.206 142 E C 1.539 178.166 176.600 0.045 0.000 1.005 142 E CA -0.094 56.324 56.400 0.030 0.000 0.951 142 E CB 0.326 30.087 29.700 0.102 0.000 1.035 142 E HN 0.547 nan 8.360 nan 0.000 0.470 143 L N -0.214 121.029 121.223 0.034 0.000 2.356 143 L HA 0.142 4.482 4.340 0.001 0.000 0.193 143 L C 2.125 179.021 176.870 0.043 0.000 1.087 143 L CA 0.121 54.986 54.840 0.041 0.000 0.817 143 L CB -0.347 41.735 42.059 0.039 0.000 1.035 143 L HN -0.019 nan 8.230 nan 0.000 0.482 144 K N 1.221 121.649 120.400 0.046 0.000 2.108 144 K HA -0.306 4.014 4.320 0.001 0.000 0.219 144 K C 1.727 178.350 176.600 0.038 0.000 1.054 144 K CA 2.317 58.632 56.287 0.047 0.000 0.945 144 K CB -0.602 31.933 32.500 0.059 0.000 0.728 144 K HN 0.159 nan 8.250 nan 0.000 0.462 145 N N 0.618 119.336 118.700 0.030 0.000 2.025 145 N HA -0.149 4.591 4.740 0.001 0.000 0.194 145 N C 1.280 176.809 175.510 0.032 0.000 1.044 145 N CA 1.780 54.847 53.050 0.027 0.000 0.851 145 N CB -0.317 38.182 38.487 0.021 0.000 1.036 145 N HN 0.511 nan 8.380 nan 0.000 0.422 146 Q N 0.975 120.798 119.800 0.038 0.000 2.518 146 Q HA 0.046 4.387 4.340 0.001 0.000 0.217 146 Q C -0.441 175.584 176.000 0.042 0.000 0.974 146 Q CA -0.161 55.667 55.803 0.041 0.000 0.971 146 Q CB -0.537 28.231 28.738 0.049 0.000 0.988 146 Q HN 0.225 nan 8.270 nan 0.000 0.536 147 N N 1.690 120.413 118.700 0.039 0.000 2.684 147 N HA -0.188 4.552 4.740 0.001 0.000 0.284 147 N C -0.474 175.063 175.510 0.045 0.000 1.067 147 N CA 0.887 53.960 53.050 0.039 0.000 0.791 147 N CB -0.240 38.268 38.487 0.035 0.000 0.934 147 N HN 0.483 nan 8.380 nan 0.000 0.566 148 K N 0.398 120.827 120.400 0.048 0.000 2.483 148 K HA 0.277 4.598 4.320 0.001 0.000 0.206 148 K C 0.439 177.065 176.600 0.043 0.000 1.086 148 K CA 0.161 56.483 56.287 0.059 0.000 1.052 148 K CB 0.605 33.148 32.500 0.072 0.000 0.904 148 K HN 0.507 nan 8.250 nan 0.000 0.557 149 I N -4.473 116.114 120.570 0.028 0.000 3.066 149 I HA 0.352 4.523 4.170 0.001 0.000 0.307 149 I C -0.322 175.805 176.117 0.016 0.000 1.366 149 I CA -1.000 60.303 61.300 0.005 0.000 0.972 149 I CB 1.845 39.851 38.000 0.011 0.000 1.307 149 I HN -0.320 nan 8.210 nan 0.000 0.470 150 D N 1.341 121.745 120.400 0.007 0.000 2.095 150 D HA -0.102 4.538 4.640 0.001 0.000 0.192 150 D C 0.444 176.767 176.300 0.037 0.000 0.990 150 D CA 2.064 56.075 54.000 0.019 0.000 0.836 150 D CB 0.109 40.917 40.800 0.013 0.000 0.979 150 D HN 0.714 nan 8.370 nan 0.000 0.447 151 Q N -0.936 118.894 119.800 0.050 0.000 2.605 151 Q HA 0.629 4.969 4.340 0.001 0.000 0.296 151 Q C -1.259 174.805 176.000 0.106 0.000 1.056 151 Q CA -1.066 54.781 55.803 0.074 0.000 0.778 151 Q CB 1.623 30.406 28.738 0.076 0.000 1.497 151 Q HN -0.025 nan 8.270 nan 0.000 0.443 152 A N 1.682 124.590 122.820 0.147 0.000 2.805 152 A HA 0.493 4.813 4.320 0.001 0.000 0.301 152 A C -0.430 177.316 177.584 0.270 0.000 1.557 152 A CA -0.184 52.002 52.037 0.250 0.000 1.254 152 A CB -1.259 17.898 19.000 0.263 0.000 1.114 152 A HN 0.532 nan 8.150 nan 0.000 0.553 153 L N -0.694 120.635 121.223 0.177 0.000 2.710 153 L HA 0.926 5.267 4.340 0.001 0.000 0.260 153 L C -0.856 176.028 176.870 0.024 0.000 0.993 153 L CA -1.149 53.678 54.840 -0.021 0.000 0.877 153 L CB 0.832 42.857 42.059 -0.056 0.000 1.461 153 L HN 0.481 nan 8.230 nan 0.000 0.413 154 F N -1.546 118.361 119.950 -0.073 0.000 2.576 154 F HA 0.978 5.505 4.527 0.001 0.000 0.313 154 F C -0.325 175.424 175.800 -0.085 0.000 1.078 154 F CA -0.387 57.548 58.000 -0.108 0.000 0.921 154 F CB 2.131 41.024 39.000 -0.178 0.000 1.232 154 F HN 0.775 nan 8.300 nan 0.000 0.459 155 T N -0.529 114.118 114.554 0.155 0.000 2.863 155 T HA 0.621 4.972 4.350 0.001 0.000 0.285 155 T C -1.405 173.273 174.700 -0.036 0.000 1.009 155 T CA -0.541 61.598 62.100 0.065 0.000 0.989 155 T CB 1.483 70.458 68.868 0.177 0.000 1.004 155 T HN 0.577 nan 8.240 nan 0.000 0.455 156 F N 3.231 123.195 119.950 0.023 0.000 2.347 156 F HA 0.459 4.987 4.527 0.001 0.000 0.366 156 F C -0.696 175.120 175.800 0.026 0.000 1.107 156 F CA -0.950 57.034 58.000 -0.027 0.000 1.058 156 F CB 1.161 40.166 39.000 0.009 0.000 1.236 156 F HN 0.710 nan 8.300 nan 0.000 0.456 157 Y N 5.978 126.264 120.300 -0.024 0.000 2.328 157 Y HA 0.693 5.244 4.550 0.001 0.000 0.337 157 Y C -1.671 174.155 175.900 -0.123 0.000 0.966 157 Y CA -1.439 56.631 58.100 -0.051 0.000 1.136 157 Y CB 0.788 38.880 38.460 -0.612 0.000 1.170 157 Y HN 0.439 nan 8.280 nan 0.000 0.470 158 L N 9.299 130.179 121.223 -0.570 0.000 2.362 158 L HA 0.533 4.874 4.340 0.001 0.000 0.271 158 L C -2.019 174.542 176.870 -0.516 0.000 1.002 158 L CA -1.761 52.748 54.840 -0.553 0.000 0.818 158 L CB 2.916 44.854 42.059 -0.202 0.000 1.298 158 L HN 0.485 nan 8.230 nan 0.000 0.420 159 P HA 0.329 nan 4.420 nan 0.000 0.194 159 P C -0.421 176.871 177.300 -0.012 0.000 1.065 159 P CA 0.318 63.306 63.100 -0.185 0.000 0.924 159 P CB 1.479 33.085 31.700 -0.157 0.000 0.748 160 V N -3.283 116.638 119.914 0.013 0.000 3.346 160 V HA 0.071 4.191 4.120 0.001 0.000 0.292 160 V C 0.536 176.701 176.094 0.118 0.000 1.985 160 V CA -0.477 61.868 62.300 0.075 0.000 0.943 160 V CB 0.659 32.535 31.823 0.088 0.000 1.131 160 V HN 0.389 nan 8.190 nan 0.000 0.462 161 H N -0.487 118.589 119.070 0.009 0.000 4.129 161 H HA 0.160 4.716 4.556 0.001 0.000 0.183 161 H C 1.321 176.639 175.328 -0.016 0.000 1.373 161 H CA 0.578 56.627 56.048 0.002 0.000 1.568 161 H CB 0.324 30.093 29.762 0.010 0.000 1.594 161 H HN 0.779 nan 8.280 nan 0.000 0.439 162 D N 0.766 120.938 120.400 -0.379 0.000 2.315 162 D HA -0.199 4.442 4.640 0.001 0.000 0.198 162 D C 1.903 178.102 176.300 -0.169 0.000 1.010 162 D CA 1.121 54.908 54.000 -0.355 0.000 0.911 162 D CB -0.059 40.531 40.800 -0.349 0.000 0.897 162 D HN 0.339 nan 8.370 nan 0.000 0.455 163 K N -0.586 119.767 120.400 -0.079 0.000 1.965 163 K HA -0.073 4.247 4.320 0.001 0.000 0.214 163 K C 1.343 177.769 176.600 -0.291 0.000 1.046 163 K CA 1.279 57.519 56.287 -0.079 0.000 0.944 163 K CB -0.058 32.504 32.500 0.103 0.000 0.726 163 K HN 0.385 nan 8.250 nan 0.000 0.441 164 H N -2.135 116.937 119.070 0.002 0.000 4.070 164 H HA 0.252 4.808 4.556 0.001 0.000 0.383 164 H C -0.842 174.438 175.328 -0.079 0.000 1.444 164 H CA -0.550 55.492 56.048 -0.009 0.000 1.063 164 H CB 1.420 31.201 29.762 0.033 0.000 1.398 164 H HN -0.017 nan 8.280 nan 0.000 0.826 165 S N -0.468 115.237 115.700 0.008 0.000 2.547 165 S HA 0.527 4.997 4.470 0.001 0.000 0.281 165 S C -0.296 173.924 174.600 -0.634 0.000 1.118 165 S CA -0.219 57.802 58.200 -0.298 0.000 0.947 165 S CB 1.646 64.647 63.200 -0.332 0.000 1.053 165 S HN 0.798 nan 8.310 nan 0.000 0.482 166 G N 1.549 109.947 108.800 -0.671 0.000 2.569 166 G HA2 0.498 4.458 3.960 0.001 0.000 0.249 166 G HA3 0.498 4.458 3.960 0.001 0.000 0.249 166 G C -1.479 172.851 174.900 -0.950 0.000 1.216 166 G CA 0.026 44.665 45.100 -0.767 0.000 0.845 166 G HN 0.661 nan 8.290 nan 0.000 0.568 167 Y N 0.113 120.150 120.300 -0.439 0.000 2.298 167 Y HA 0.237 4.788 4.550 0.001 0.000 0.322 167 Y C -0.406 175.214 175.900 -0.467 0.000 1.138 167 Y CA -1.045 56.838 58.100 -0.361 0.000 1.127 167 Y CB 2.132 40.465 38.460 -0.212 0.000 1.178 167 Y HN 0.551 nan 8.280 nan 0.000 0.428 168 L N 4.253 125.238 121.223 -0.397 0.000 2.265 168 L HA 0.636 4.976 4.340 0.001 0.000 0.288 168 L C -0.549 176.128 176.870 -0.321 0.000 1.058 168 L CA 0.437 54.898 54.840 -0.632 0.000 0.809 168 L CB 0.987 42.481 42.059 -0.942 0.000 1.179 168 L HN 0.497 nan 8.230 nan 0.000 0.429 169 T N 6.859 121.301 114.554 -0.187 0.000 2.792 169 T HA 0.611 4.962 4.350 0.001 0.000 0.280 169 T C -0.165 174.533 174.700 -0.004 0.000 0.990 169 T CA -0.167 61.913 62.100 -0.033 0.000 0.960 169 T CB 0.824 69.772 68.868 0.133 0.000 0.939 169 T HN 0.485 nan 8.240 nan 0.000 0.439 170 I N 1.957 122.519 120.570 -0.013 0.000 2.378 170 I HA 0.601 4.772 4.170 0.001 0.000 0.291 170 I C 1.184 177.309 176.117 0.014 0.000 0.992 170 I CA -0.527 60.795 61.300 0.037 0.000 1.154 170 I CB 1.427 39.446 38.000 0.031 0.000 1.315 170 I HN 0.908 nan 8.210 nan 0.000 0.448 171 G N 4.032 112.859 108.800 0.046 0.000 2.218 171 G HA2 -0.032 3.929 3.960 0.001 0.000 0.216 171 G HA3 -0.032 3.929 3.960 0.001 0.000 0.216 171 G C 0.211 175.126 174.900 0.026 0.000 0.994 171 G CA -0.300 44.815 45.100 0.024 0.000 0.637 171 G HN 1.257 nan 8.290 nan 0.000 0.505 172 G N -0.802 108.025 108.800 0.044 0.000 2.556 172 G HA2 0.601 4.561 3.960 0.001 0.000 0.294 172 G HA3 0.601 4.561 3.960 0.001 0.000 0.294 172 G C -1.137 173.829 174.900 0.111 0.000 1.516 172 G CA -0.515 44.619 45.100 0.056 0.000 0.824 172 G HN 0.688 nan 8.290 nan 0.000 0.535 173 I N 1.553 122.198 120.570 0.125 0.000 2.533 173 I HA 0.216 4.386 4.170 0.001 0.000 0.284 173 I C 0.276 176.471 176.117 0.129 0.000 1.109 173 I CA 0.073 61.496 61.300 0.204 0.000 1.412 173 I CB 1.098 39.210 38.000 0.187 0.000 1.396 173 I HN 0.260 nan 8.210 nan 0.000 0.543 174 E N 6.831 127.089 120.200 0.096 0.000 2.129 174 E HA 0.196 4.546 4.350 0.001 0.000 0.268 174 E C 0.290 176.712 176.600 -0.296 0.000 0.900 174 E CA -0.245 56.030 56.400 -0.209 0.000 0.755 174 E CB 1.208 30.597 29.700 -0.518 0.000 1.117 174 E HN 0.563 nan 8.360 nan 0.000 0.410 175 E N 2.064 122.108 120.200 -0.259 0.000 2.268 175 E HA -0.178 4.172 4.350 0.001 0.000 0.195 175 E C 1.131 177.318 176.600 -0.688 0.000 0.995 175 E CA 0.696 56.785 56.400 -0.517 0.000 0.836 175 E CB -0.075 29.353 29.700 -0.454 0.000 0.763 175 E HN 0.398 nan 8.360 nan 0.000 0.491 176 K N 0.285 120.277 120.400 -0.680 0.000 2.520 176 K HA -0.167 4.154 4.320 0.001 0.000 0.198 176 K C 1.137 177.281 176.600 -0.759 0.000 1.045 176 K CA 1.286 57.139 56.287 -0.724 0.000 0.934 176 K CB -0.275 31.713 32.500 -0.853 0.000 0.766 176 K HN 0.231 nan 8.250 nan 0.000 0.483 177 F N -0.628 118.932 119.950 -0.650 0.000 2.712 177 F HA 0.174 4.702 4.527 0.001 0.000 0.297 177 F C 0.705 176.159 175.800 -0.576 0.000 1.114 177 F CA -1.268 56.184 58.000 -0.913 0.000 1.305 177 F CB 0.539 38.754 39.000 -1.308 0.000 1.086 177 F HN -0.032 nan 8.300 nan 0.000 0.599 178 Y N -0.769 119.320 120.300 -0.351 0.000 2.634 178 Y HA 0.732 5.283 4.550 0.001 0.000 0.340 178 Y C -1.028 174.835 175.900 -0.061 0.000 1.058 178 Y CA -1.645 56.378 58.100 -0.129 0.000 1.081 178 Y CB 0.823 39.278 38.460 -0.009 0.000 1.295 178 Y HN -0.206 nan 8.280 nan 0.000 0.487 179 E N 0.788 121.067 120.200 0.131 0.000 2.238 179 E HA 0.561 4.911 4.350 0.001 0.000 0.267 179 E C -0.315 176.394 176.600 0.182 0.000 0.887 179 E CA -0.527 55.909 56.400 0.059 0.000 0.769 179 E CB 2.064 31.792 29.700 0.047 0.000 1.187 179 E HN 1.169 nan 8.360 nan 0.000 0.416 180 G N 2.191 111.067 108.800 0.126 0.000 2.660 180 G HA2 -0.223 3.737 3.960 0.001 0.000 0.215 180 G HA3 -0.223 3.737 3.960 0.001 0.000 0.215 180 G C -0.788 174.257 174.900 0.242 0.000 1.345 180 G CA -0.720 44.477 45.100 0.162 0.000 0.877 180 G HN 0.535 nan 8.290 nan 0.000 0.549 181 E N -0.645 119.680 120.200 0.208 0.000 2.202 181 E HA 0.571 4.922 4.350 0.001 0.000 0.272 181 E C -0.279 176.429 176.600 0.180 0.000 0.951 181 E CA -0.859 55.669 56.400 0.213 0.000 0.813 181 E CB 1.430 31.220 29.700 0.150 0.000 1.151 181 E HN 0.399 nan 8.360 nan 0.000 0.398 182 L N 1.640 122.940 121.223 0.129 0.000 2.418 182 L HA 0.295 4.636 4.340 0.001 0.000 0.265 182 L C 0.519 177.447 176.870 0.097 0.000 1.143 182 L CA 0.057 54.890 54.840 -0.010 0.000 0.809 182 L CB 0.767 42.671 42.059 -0.258 0.000 1.124 182 L HN 0.570 nan 8.230 nan 0.000 0.456 183 T N -1.639 112.948 114.554 0.056 0.000 2.908 183 T HA 0.752 5.102 4.350 0.001 0.000 0.290 183 T C -0.918 173.872 174.700 0.150 0.000 1.034 183 T CA -0.739 61.488 62.100 0.212 0.000 1.010 183 T CB 1.329 70.307 68.868 0.183 0.000 1.068 183 T HN 0.196 nan 8.240 nan 0.000 0.481 184 Y N -0.525 119.870 120.300 0.158 0.000 2.570 184 Y HA 0.685 5.235 4.550 0.001 0.000 0.345 184 Y C 0.040 176.025 175.900 0.142 0.000 1.014 184 Y CA -1.225 56.988 58.100 0.188 0.000 1.063 184 Y CB 1.876 40.397 38.460 0.101 0.000 1.272 184 Y HN 0.566 nan 8.280 nan 0.000 0.477 185 E N 1.124 121.539 120.200 0.358 0.000 2.272 185 E HA 0.343 4.693 4.350 0.001 0.000 0.269 185 E C -1.341 175.395 176.600 0.226 0.000 0.877 185 E CA -0.965 55.558 56.400 0.205 0.000 0.755 185 E CB 2.579 32.338 29.700 0.098 0.000 1.192 185 E HN 0.491 nan 8.360 nan 0.000 0.422 186 K N 1.970 122.453 120.400 0.140 0.000 2.205 186 K HA 0.375 4.695 4.320 0.001 0.000 0.279 186 K C 0.204 176.854 176.600 0.084 0.000 1.027 186 K CA -0.543 55.811 56.287 0.112 0.000 0.932 186 K CB 0.965 33.496 32.500 0.051 0.000 1.032 186 K HN 0.315 nan 8.250 nan 0.000 0.466 187 L N 3.582 124.857 121.223 0.086 0.000 2.525 187 L HA -0.101 4.240 4.340 0.001 0.000 0.278 187 L C 1.478 178.319 176.870 -0.049 0.000 1.218 187 L CA -0.131 54.732 54.840 0.039 0.000 0.878 187 L CB -0.004 42.017 42.059 -0.064 0.000 1.127 187 L HN 0.763 nan 8.230 nan 0.000 0.492 188 N N 0.765 119.453 118.700 -0.019 0.000 2.459 188 N HA -0.076 4.665 4.740 0.001 0.000 0.181 188 N C -0.166 175.152 175.510 -0.319 0.000 1.046 188 N CA 0.852 53.845 53.050 -0.096 0.000 0.904 188 N CB 0.109 38.612 38.487 0.027 0.000 0.964 188 N HN 0.697 nan 8.380 nan 0.000 0.444 189 H N -2.526 116.455 119.070 -0.149 0.000 3.037 189 H HA 0.310 4.866 4.556 0.001 0.000 0.336 189 H C -1.656 173.393 175.328 -0.465 0.000 1.323 189 H CA -0.937 54.974 56.048 -0.227 0.000 1.159 189 H CB 0.971 30.656 29.762 -0.129 0.000 1.882 189 H HN -0.050 nan 8.280 nan 0.000 0.535 190 D N 1.740 121.845 120.400 -0.492 0.000 2.781 190 D HA 0.178 4.818 4.640 0.001 0.000 0.254 190 D C 0.001 175.896 176.300 -0.675 0.000 1.213 190 D CA -0.008 53.283 54.000 -1.181 0.000 0.994 190 D CB 0.803 40.909 40.800 -1.157 0.000 1.019 190 D HN 0.174 nan 8.370 nan 0.000 0.514 191 L N -0.304 120.687 121.223 -0.387 0.000 3.414 191 L HA 0.470 4.810 4.340 0.001 0.000 0.172 191 L C -0.110 176.756 176.870 -0.006 0.000 1.268 191 L CA 0.519 55.294 54.840 -0.108 0.000 0.871 191 L CB -0.259 41.779 42.059 -0.035 0.000 1.470 191 L HN -0.012 nan 8.230 nan 0.000 0.600 192 F N -1.412 118.601 119.950 0.105 0.000 2.234 192 F HA 0.160 4.687 4.527 0.001 0.000 0.292 192 F C -0.326 175.595 175.800 0.202 0.000 1.187 192 F CA 0.047 58.182 58.000 0.226 0.000 1.128 192 F CB -0.092 39.028 39.000 0.200 0.000 1.507 192 F HN 0.000 nan 8.300 nan 0.000 0.512 193 W N 2.057 123.720 121.300 0.606 0.000 1.611 193 W HA 0.308 4.969 4.660 0.001 0.000 0.395 193 W C -0.522 176.210 176.519 0.354 0.000 0.698 193 W CA -0.476 57.191 57.345 0.538 0.000 1.845 193 W CB -0.675 29.131 29.460 0.575 0.000 1.818 193 W HN 0.201 nan 8.180 nan 0.000 0.270 194 Q N 0.914 120.938 119.800 0.375 0.000 2.230 194 Q HA 0.655 4.995 4.340 0.001 0.000 0.253 194 Q C -0.231 175.879 176.000 0.184 0.000 0.919 194 Q CA -0.968 54.980 55.803 0.241 0.000 0.908 194 Q CB 2.100 30.945 28.738 0.178 0.000 1.245 194 Q HN 0.137 nan 8.270 nan 0.000 0.437 195 V N -1.882 118.111 119.914 0.131 0.000 3.007 195 V HA 0.451 4.572 4.120 0.001 0.000 0.311 195 V C -1.116 174.987 176.094 0.016 0.000 1.120 195 V CA -1.157 61.193 62.300 0.084 0.000 0.980 195 V CB 2.238 34.125 31.823 0.107 0.000 1.033 195 V HN 0.724 nan 8.190 nan 0.000 0.429 196 D N 3.178 123.576 120.400 -0.003 0.000 2.312 196 D HA 0.685 5.325 4.640 0.001 0.000 0.252 196 D C -0.501 175.770 176.300 -0.049 0.000 1.150 196 D CA 0.475 54.451 54.000 -0.040 0.000 0.870 196 D CB 1.395 42.172 40.800 -0.039 0.000 1.153 196 D HN 0.608 nan 8.370 nan 0.000 0.457 197 L N 1.817 122.993 121.223 -0.077 0.000 2.506 197 L HA 0.270 4.611 4.340 0.001 0.000 0.257 197 L C -0.650 176.157 176.870 -0.104 0.000 0.964 197 L CA -0.959 53.849 54.840 -0.054 0.000 0.836 197 L CB 2.760 44.822 42.059 0.006 0.000 1.384 197 L HN 0.084 nan 8.230 nan 0.000 0.410 198 D N 1.640 121.994 120.400 -0.077 0.000 2.198 198 D HA 0.473 5.114 4.640 0.001 0.000 0.245 198 D C -0.917 175.321 176.300 -0.103 0.000 1.079 198 D CA -0.029 53.902 54.000 -0.114 0.000 0.854 198 D CB 2.937 43.687 40.800 -0.083 0.000 1.148 198 D HN 0.011 nan 8.370 nan 0.000 0.456 199 V N 3.796 123.607 119.914 -0.172 0.000 2.531 199 V HA 0.299 4.419 4.120 0.001 0.000 0.301 199 V C -0.786 175.273 176.094 -0.058 0.000 1.034 199 V CA -0.785 61.407 62.300 -0.180 0.000 0.865 199 V CB 1.922 33.571 31.823 -0.290 0.000 0.995 199 V HN 0.432 nan 8.190 nan 0.000 0.424 200 N N 4.555 123.247 118.700 -0.013 0.000 2.284 200 N HA 0.520 5.261 4.740 0.001 0.000 0.300 200 N C -1.245 174.420 175.510 0.258 0.000 1.047 200 N CA -0.454 52.682 53.050 0.143 0.000 0.821 200 N CB 1.857 40.380 38.487 0.060 0.000 1.337 200 N HN 0.371 nan 8.380 nan 0.000 0.482 201 F N 1.631 121.541 119.950 -0.067 0.000 2.291 201 F HA 0.402 4.929 4.527 0.001 0.000 0.368 201 F C 1.564 177.255 175.800 -0.181 0.000 1.085 201 F CA -0.487 57.262 58.000 -0.419 0.000 1.165 201 F CB 0.130 38.484 39.000 -1.077 0.000 1.429 201 F HN 0.771 nan 8.300 nan 0.000 0.503 202 G N 3.405 112.242 108.800 0.062 0.000 2.793 202 G HA2 -0.390 3.571 3.960 0.001 0.000 0.334 202 G HA3 -0.390 3.571 3.960 0.001 0.000 0.334 202 G C 1.717 176.716 174.900 0.164 0.000 1.186 202 G CA 0.706 45.911 45.100 0.174 0.000 0.960 202 G HN 0.404 nan 8.290 nan 0.000 0.562 203 K N 0.501 121.026 120.400 0.209 0.000 2.078 203 K HA 0.102 4.423 4.320 0.001 0.000 0.203 203 K C 1.684 178.376 176.600 0.153 0.000 1.043 203 K CA 1.021 57.401 56.287 0.155 0.000 0.960 203 K CB -0.659 31.927 32.500 0.142 0.000 0.761 203 K HN 0.537 nan 8.250 nan 0.000 0.448 204 T N 1.026 115.690 114.554 0.183 0.000 2.851 204 T HA 0.162 4.513 4.350 0.001 0.000 0.298 204 T C -0.323 174.554 174.700 0.295 0.000 0.977 204 T CA 0.115 62.318 62.100 0.172 0.000 1.126 204 T CB 0.545 69.467 68.868 0.089 0.000 0.916 204 T HN 0.017 nan 8.240 nan 0.000 0.529 205 S N 3.287 119.179 115.700 0.320 0.000 2.661 205 S HA 0.806 5.276 4.470 0.001 0.000 0.285 205 S C -1.244 173.412 174.600 0.092 0.000 1.138 205 S CA -0.939 57.438 58.200 0.294 0.000 0.855 205 S CB 1.523 64.799 63.200 0.127 0.000 1.136 205 S HN 0.919 nan 8.310 nan 0.000 0.484 206 M N 2.450 121.953 119.600 -0.161 0.000 2.324 206 M HA 0.508 4.989 4.480 0.001 0.000 0.288 206 M C -1.347 174.790 176.300 -0.271 0.000 1.097 206 M CA -0.209 54.911 55.300 -0.299 0.000 0.928 206 M CB 1.940 34.163 32.600 -0.628 0.000 1.648 206 M HN 0.617 nan 8.290 nan 0.000 0.460 207 E N 4.027 124.112 120.200 -0.191 0.000 2.216 207 E HA 0.276 4.626 4.350 0.001 0.000 0.279 207 E C -0.756 175.734 176.600 -0.182 0.000 0.997 207 E CA -0.225 56.077 56.400 -0.163 0.000 0.817 207 E CB 1.037 30.677 29.700 -0.100 0.000 1.096 207 E HN 0.825 nan 8.360 nan 0.000 0.393 208 K N 1.519 121.814 120.400 -0.175 0.000 3.161 208 K HA -0.192 4.129 4.320 0.001 0.000 0.270 208 K C -0.908 175.570 176.600 -0.203 0.000 1.115 208 K CA 0.361 56.556 56.287 -0.153 0.000 0.789 208 K CB -1.569 30.866 32.500 -0.107 0.000 1.256 208 K HN 0.574 nan 8.250 nan 0.000 0.492 209 A N 0.876 123.506 122.820 -0.316 0.000 2.310 209 A HA 0.248 4.569 4.320 0.001 0.000 0.260 209 A C 0.098 177.506 177.584 -0.294 0.000 1.112 209 A CA 0.170 51.950 52.037 -0.428 0.000 0.804 209 A CB 0.290 18.743 19.000 -0.911 0.000 1.081 209 A HN 0.585 nan 8.150 nan 0.000 0.499 210 N N -0.197 118.344 118.700 -0.265 0.000 2.476 210 N HA 0.503 5.243 4.740 0.001 0.000 0.257 210 N C -1.459 173.974 175.510 -0.127 0.000 0.970 210 N CA -0.384 52.581 53.050 -0.142 0.000 0.938 210 N CB 0.911 39.342 38.487 -0.093 0.000 1.144 210 N HN 0.339 nan 8.380 nan 0.000 0.500 211 V N 5.011 124.874 119.914 -0.084 0.000 2.864 211 V HA 0.646 4.766 4.120 0.001 0.000 0.314 211 V C -0.025 176.071 176.094 0.004 0.000 1.073 211 V CA -0.716 61.559 62.300 -0.041 0.000 0.956 211 V CB 1.876 33.649 31.823 -0.084 0.000 1.023 211 V HN 0.630 nan 8.190 nan 0.000 0.435 212 I N 1.751 122.330 120.570 0.014 0.000 3.004 212 I HA 0.738 4.909 4.170 0.001 0.000 0.305 212 I C -1.906 174.264 176.117 0.088 0.000 1.312 212 I CA -0.789 60.564 61.300 0.088 0.000 0.992 212 I CB 2.602 40.622 38.000 0.034 0.000 1.282 212 I HN 0.297 nan 8.210 nan 0.000 0.449 213 V N 3.326 123.367 119.914 0.212 0.000 2.349 213 V HA 0.400 4.520 4.120 0.001 0.000 0.284 213 V C -1.125 175.082 176.094 0.189 0.000 1.014 213 V CA -0.067 62.346 62.300 0.189 0.000 0.826 213 V CB 1.073 33.079 31.823 0.306 0.000 1.009 213 V HN 0.711 nan 8.190 nan 0.000 0.431 214 D N 2.745 123.195 120.400 0.083 0.000 2.438 214 D HA 0.258 4.898 4.640 0.001 0.000 0.257 214 D C 1.329 177.583 176.300 -0.077 0.000 1.148 214 D CA 0.002 54.029 54.000 0.045 0.000 0.902 214 D CB 1.631 42.469 40.800 0.064 0.000 1.062 214 D HN 0.498 nan 8.370 nan 0.000 0.518 215 S N 1.032 116.598 115.700 -0.224 0.000 2.440 215 S HA -0.101 4.369 4.470 0.001 0.000 0.238 215 S C 1.970 176.437 174.600 -0.222 0.000 1.010 215 S CA 0.818 58.789 58.200 -0.382 0.000 0.972 215 S CB -0.094 62.492 63.200 -1.023 0.000 0.774 215 S HN 0.420 nan 8.310 nan 0.000 0.501 216 G N 1.239 109.941 108.800 -0.163 0.000 2.396 216 G HA2 0.107 4.067 3.960 0.001 0.000 0.214 216 G HA3 0.107 4.067 3.960 0.001 0.000 0.214 216 G C 0.636 175.395 174.900 -0.236 0.000 1.166 216 G CA 0.713 45.698 45.100 -0.193 0.000 0.793 216 G HN 0.521 nan 8.290 nan 0.000 0.533 217 T N 0.377 114.845 114.554 -0.144 0.000 2.899 217 T HA 0.387 4.737 4.350 0.001 0.000 0.284 217 T C 1.159 175.769 174.700 -0.150 0.000 1.004 217 T CA 0.264 62.292 62.100 -0.120 0.000 1.043 217 T CB 1.567 70.413 68.868 -0.037 0.000 1.013 217 T HN 0.209 nan 8.240 nan 0.000 0.518 218 S N -0.157 115.463 115.700 -0.133 0.000 2.561 218 S HA 0.315 4.786 4.470 0.001 0.000 0.245 218 S C 0.519 175.052 174.600 -0.112 0.000 1.001 218 S CA -0.508 57.594 58.200 -0.164 0.000 1.002 218 S CB -0.403 62.689 63.200 -0.180 0.000 0.805 218 S HN 0.880 nan 8.310 nan 0.000 0.458 219 T N -0.913 113.629 114.554 -0.019 0.000 2.804 219 T HA 0.760 5.110 4.350 0.001 0.000 0.290 219 T C -0.923 173.830 174.700 0.088 0.000 1.099 219 T CA -0.983 61.164 62.100 0.078 0.000 1.011 219 T CB 1.180 70.126 68.868 0.129 0.000 1.291 219 T HN 0.228 nan 8.240 nan 0.000 0.523 220 I N 1.704 122.362 120.570 0.146 0.000 2.545 220 I HA 0.593 4.764 4.170 0.001 0.000 0.292 220 I C 0.011 176.185 176.117 0.094 0.000 1.040 220 I CA -0.848 60.535 61.300 0.138 0.000 1.068 220 I CB 2.445 40.570 38.000 0.208 0.000 1.251 220 I HN 1.082 nan 8.210 nan 0.000 0.424 221 T N 2.033 116.596 114.554 0.015 0.000 2.865 221 T HA 0.953 5.304 4.350 0.001 0.000 0.294 221 T C -0.850 173.635 174.700 -0.358 0.000 1.119 221 T CA -0.815 61.226 62.100 -0.099 0.000 1.007 221 T CB 2.543 71.376 68.868 -0.057 0.000 1.225 221 T HN 0.936 nan 8.240 nan 0.000 0.515 222 A N 0.853 123.400 122.820 -0.455 0.000 2.597 222 A HA 0.792 5.113 4.320 0.001 0.000 0.292 222 A C -3.321 174.048 177.584 -0.360 0.000 1.057 222 A CA -1.496 50.062 52.037 -0.799 0.000 0.674 222 A CB 0.466 18.676 19.000 -1.317 0.000 1.278 222 A HN 0.672 nan 8.150 nan 0.000 0.416 223 P HA 0.029 nan 4.420 nan 0.000 0.263 223 P C 1.228 178.484 177.300 -0.074 0.000 1.175 223 P CA 1.082 64.143 63.100 -0.064 0.000 0.761 223 P CB 0.642 32.353 31.700 0.020 0.000 0.794 224 T N 1.460 115.977 114.554 -0.063 0.000 2.652 224 T HA -0.228 4.122 4.350 0.001 0.000 0.267 224 T C 2.018 176.677 174.700 -0.068 0.000 1.039 224 T CA 2.270 64.323 62.100 -0.077 0.000 1.153 224 T CB -0.742 68.110 68.868 -0.028 0.000 0.863 224 T HN 0.385 nan 8.240 nan 0.000 0.428 225 S N -0.025 115.666 115.700 -0.014 0.000 2.401 225 S HA -0.260 4.211 4.470 0.001 0.000 0.236 225 S C 1.742 176.357 174.600 0.025 0.000 1.058 225 S CA 2.334 60.541 58.200 0.013 0.000 1.151 225 S CB -1.296 61.924 63.200 0.034 0.000 1.049 225 S HN 0.678 nan 8.310 nan 0.000 0.432 226 F N 1.195 121.062 119.950 -0.138 0.000 2.154 226 F HA -0.119 4.408 4.527 0.001 0.000 0.301 226 F C 1.958 177.610 175.800 -0.246 0.000 1.087 226 F CA 1.790 59.680 58.000 -0.183 0.000 1.274 226 F CB -0.154 38.705 39.000 -0.235 0.000 1.009 226 F HN 0.299 nan 8.300 nan 0.000 0.485 227 I N 0.148 120.478 120.570 -0.399 0.000 2.130 227 I HA -0.334 3.836 4.170 0.001 0.000 0.234 227 I C 2.072 177.945 176.117 -0.407 0.000 1.067 227 I CA 1.142 62.054 61.300 -0.647 0.000 1.339 227 I CB -0.828 36.696 38.000 -0.793 0.000 1.073 227 I HN 0.107 nan 8.210 nan 0.000 0.405 228 N N 1.663 120.228 118.700 -0.225 0.000 2.165 228 N HA -0.294 4.447 4.740 0.001 0.000 0.200 228 N C 1.604 177.103 175.510 -0.018 0.000 0.991 228 N CA 1.870 54.888 53.050 -0.054 0.000 0.904 228 N CB -0.628 37.854 38.487 -0.008 0.000 1.068 228 N HN 0.412 nan 8.380 nan 0.000 0.530 229 K N -0.483 119.892 120.400 -0.041 0.000 2.044 229 K HA -0.158 4.163 4.320 0.001 0.000 0.210 229 K C 2.026 178.642 176.600 0.027 0.000 1.049 229 K CA 1.244 57.530 56.287 -0.002 0.000 0.927 229 K CB -0.384 32.117 32.500 0.003 0.000 0.713 229 K HN 0.124 nan 8.250 nan 0.000 0.443 230 F N 1.172 120.998 119.950 -0.205 0.000 2.039 230 F HA -0.121 4.407 4.527 0.001 0.000 0.294 230 F C 1.946 177.801 175.800 0.092 0.000 1.130 230 F CA 1.200 59.117 58.000 -0.138 0.000 1.189 230 F CB -0.640 38.156 39.000 -0.340 0.000 0.983 230 F HN -0.069 nan 8.300 nan 0.000 0.471 231 F N 0.917 120.791 119.950 -0.128 0.000 2.043 231 F HA -0.338 4.189 4.527 0.000 0.000 0.297 231 F C 2.723 178.427 175.800 -0.160 0.000 1.121 231 F CA 1.425 59.315 58.000 -0.184 0.000 1.199 231 F CB -0.634 38.352 39.000 -0.024 0.000 0.968 231 F HN -0.035 nan 8.300 nan 0.000 0.478 232 K N 0.903 121.383 120.400 0.134 0.000 2.144 232 K HA -0.290 4.030 4.320 0.001 0.000 0.209 232 K C 1.450 178.046 176.600 -0.007 0.000 1.047 232 K CA 2.176 58.494 56.287 0.052 0.000 0.927 232 K CB -0.637 31.892 32.500 0.048 0.000 0.716 232 K HN 0.219 nan 8.250 nan 0.000 0.454 233 D N 1.137 121.512 120.400 -0.041 0.000 2.127 233 D HA -0.199 4.442 4.640 0.001 0.000 0.190 233 D C 1.640 177.887 176.300 -0.089 0.000 1.000 233 D CA 1.902 55.864 54.000 -0.063 0.000 0.839 233 D CB -0.114 40.636 40.800 -0.084 0.000 0.955 233 D HN 0.515 nan 8.370 nan 0.000 0.446 234 L N -0.778 120.345 121.223 -0.165 0.000 2.783 234 L HA 0.304 4.645 4.340 0.001 0.000 0.236 234 L C -0.981 175.825 176.870 -0.105 0.000 1.225 234 L CA -0.544 54.214 54.840 -0.137 0.000 1.026 234 L CB -0.705 41.242 42.059 -0.185 0.000 1.314 234 L HN -0.161 nan 8.230 nan 0.000 0.489 235 N N -0.166 118.490 118.700 -0.073 0.000 2.652 235 N HA -0.188 4.552 4.740 0.001 0.000 0.281 235 N C -0.000 175.465 175.510 -0.074 0.000 1.084 235 N CA 1.169 54.187 53.050 -0.053 0.000 0.775 235 N CB -1.848 36.615 38.487 -0.040 0.000 0.923 235 N HN 0.569 nan 8.380 nan 0.000 0.558 236 V N -1.876 117.980 119.914 -0.097 0.000 2.997 236 V HA 0.691 4.812 4.120 0.001 0.000 0.311 236 V C 0.632 176.658 176.094 -0.113 0.000 1.066 236 V CA -0.985 61.225 62.300 -0.149 0.000 1.039 236 V CB 1.537 33.156 31.823 -0.340 0.000 1.081 236 V HN 0.327 nan 8.190 nan 0.000 0.467 237 I N 1.991 122.480 120.570 -0.135 0.000 2.420 237 I HA 0.486 4.657 4.170 0.001 0.000 0.282 237 I C -0.192 175.749 176.117 -0.293 0.000 1.019 237 I CA -0.669 60.531 61.300 -0.167 0.000 1.130 237 I CB 1.470 39.390 38.000 -0.133 0.000 1.262 237 I HN 0.477 nan 8.210 nan 0.000 0.454 238 K N 6.572 126.740 120.400 -0.386 0.000 2.257 238 K HA 0.341 4.662 4.320 0.001 0.000 0.270 238 K C -0.771 175.521 176.600 -0.512 0.000 1.098 238 K CA -0.491 55.406 56.287 -0.650 0.000 0.943 238 K CB 1.043 33.023 32.500 -0.867 0.000 1.316 238 K HN 0.430 nan 8.250 nan 0.000 0.447 239 V N 7.501 127.066 119.914 -0.580 0.000 2.508 239 V HA 0.068 4.189 4.120 0.001 0.000 0.281 239 V C -1.395 174.275 176.094 -0.707 0.000 1.041 239 V CA -1.455 60.462 62.300 -0.640 0.000 1.016 239 V CB 0.934 32.258 31.823 -0.832 0.000 0.984 239 V HN 0.564 nan 8.190 nan 0.000 0.478 240 P HA -0.234 nan 4.420 nan 0.000 0.207 240 P C 1.660 178.739 177.300 -0.369 0.000 0.954 240 P CA 1.841 64.749 63.100 -0.320 0.000 0.990 240 P CB -0.164 31.472 31.700 -0.107 0.000 0.721 241 F N -0.468 119.412 119.950 -0.117 0.000 2.106 241 F HA -0.185 4.342 4.527 0.000 0.000 0.299 241 F C 0.911 176.634 175.800 -0.128 0.000 1.082 241 F CA 0.339 58.283 58.000 -0.094 0.000 1.244 241 F CB -2.592 36.367 39.000 -0.069 0.000 0.997 241 F HN -0.171 nan 8.300 nan 0.000 0.486 242 L N -0.751 120.159 121.223 -0.521 0.000 2.331 242 L HA 0.386 4.726 4.340 0.001 0.000 0.278 242 L C -2.214 174.351 176.870 -0.510 0.000 1.106 242 L CA -2.125 52.438 54.840 -0.462 0.000 0.824 242 L CB -0.479 41.114 42.059 -0.776 0.000 1.142 242 L HN -0.162 nan 8.230 nan 0.000 0.443 243 P HA 0.119 nan 4.420 nan 0.000 0.255 243 P C -0.863 176.509 177.300 0.120 0.000 1.427 243 P CA 0.147 63.230 63.100 -0.028 0.000 0.863 243 P CB -0.497 31.278 31.700 0.125 0.000 1.444 244 F N -2.158 117.820 119.950 0.046 0.000 2.599 244 F HA 0.623 5.151 4.527 0.001 0.000 0.311 244 F C -1.022 174.824 175.800 0.078 0.000 1.076 244 F CA -2.101 55.997 58.000 0.163 0.000 0.937 244 F CB 0.558 39.621 39.000 0.104 0.000 1.282 244 F HN -0.343 nan 8.300 nan 0.000 0.460 245 Y N 3.738 124.103 120.300 0.108 0.000 2.308 245 Y HA 0.565 5.115 4.550 0.001 0.000 0.329 245 Y C 0.621 176.528 175.900 0.011 0.000 1.111 245 Y CA -1.515 56.529 58.100 -0.094 0.000 1.179 245 Y CB 1.134 39.397 38.460 -0.328 0.000 1.201 245 Y HN 0.750 nan 8.280 nan 0.000 0.483 246 I N -0.237 120.369 120.570 0.059 0.000 3.076 246 I HA 0.934 5.105 4.170 0.001 0.000 0.313 246 I C -0.381 175.729 176.117 -0.011 0.000 1.053 246 I CA -0.564 60.787 61.300 0.086 0.000 1.048 246 I CB 2.547 40.597 38.000 0.084 0.000 1.264 246 I HN 0.580 nan 8.210 nan 0.000 0.498 247 T N 0.795 115.339 114.554 -0.017 0.000 2.820 247 T HA 0.200 4.551 4.350 0.001 0.000 0.326 247 T C -0.892 173.785 174.700 -0.039 0.000 1.856 247 T CA -0.066 62.008 62.100 -0.043 0.000 1.023 247 T CB 0.614 69.445 68.868 -0.061 0.000 1.810 247 T HN 1.148 nan 8.240 nan 0.000 0.514 248 T N 0.944 115.474 114.554 -0.040 0.000 2.884 248 T HA 0.380 4.730 4.350 0.001 0.000 0.298 248 T C 1.733 176.406 174.700 -0.046 0.000 0.998 248 T CA -0.142 61.936 62.100 -0.037 0.000 1.124 248 T CB 0.258 69.107 68.868 -0.032 0.000 0.931 248 T HN 0.741 nan 8.240 nan 0.000 0.531 249 c N 2.188 120.758 118.600 -0.051 0.000 2.522 249 c HA 0.001 4.572 4.570 0.001 0.000 0.280 249 c C 2.353 176.407 174.090 -0.060 0.000 1.303 249 c CA 0.032 56.320 56.329 -0.068 0.000 1.709 249 c CB -1.153 41.313 42.510 -0.073 0.000 2.071 249 c HN 0.957 nan 8.230 nan 0.000 0.492 250 N N 2.748 121.421 118.700 -0.044 0.000 2.601 250 N HA -0.099 4.642 4.740 0.001 0.000 0.201 250 N C -0.005 175.490 175.510 -0.025 0.000 1.355 250 N CA 0.249 53.279 53.050 -0.033 0.000 0.880 250 N CB -0.972 37.500 38.487 -0.026 0.000 1.071 250 N HN 0.556 nan 8.380 nan 0.000 0.454 251 N N 2.615 121.299 118.700 -0.027 0.000 2.380 251 N HA -0.127 4.613 4.740 0.001 0.000 0.292 251 N C -0.533 174.972 175.510 -0.008 0.000 1.302 251 N CA -0.314 52.725 53.050 -0.018 0.000 1.007 251 N CB 0.108 38.583 38.487 -0.020 0.000 1.408 251 N HN 0.127 nan 8.380 nan 0.000 0.487 252 K N 2.520 122.916 120.400 -0.006 0.000 2.476 252 K HA -0.013 4.308 4.320 0.001 0.000 0.273 252 K C -0.442 176.162 176.600 0.007 0.000 1.056 252 K CA 0.380 56.668 56.287 0.001 0.000 1.150 252 K CB -0.027 32.474 32.500 0.000 0.000 0.838 252 K HN 0.521 nan 8.250 nan 0.000 0.486 253 D N 2.551 122.961 120.400 0.017 0.000 3.943 253 D HA -0.104 4.537 4.640 0.001 0.000 0.229 253 D C -1.175 175.149 176.300 0.039 0.000 1.096 253 D CA 0.275 54.292 54.000 0.028 0.000 1.008 253 D CB -0.250 40.568 40.800 0.030 0.000 0.746 253 D HN 0.674 nan 8.370 nan 0.000 0.348 254 M N 3.450 123.083 119.600 0.055 0.000 2.093 254 M HA 0.323 4.803 4.480 0.001 0.000 0.297 254 M C -2.245 174.133 176.300 0.130 0.000 0.938 254 M CA -1.479 53.871 55.300 0.082 0.000 0.920 254 M CB 1.948 34.576 32.600 0.047 0.000 1.517 254 M HN -0.030 nan 8.290 nan 0.000 0.427 255 P HA 0.205 nan 4.420 nan 0.000 0.275 255 P C -0.391 177.068 177.300 0.265 0.000 1.228 255 P CA -0.018 63.217 63.100 0.225 0.000 0.786 255 P CB 1.240 33.125 31.700 0.308 0.000 0.927 256 T N 1.480 116.147 114.554 0.188 0.000 2.936 256 T HA 0.522 4.872 4.350 0.001 0.000 0.282 256 T C -0.321 174.395 174.700 0.026 0.000 1.003 256 T CA -0.765 61.446 62.100 0.185 0.000 1.005 256 T CB 0.230 69.200 68.868 0.170 0.000 1.097 256 T HN 0.211 nan 8.240 nan 0.000 0.532 257 L N 3.481 124.685 121.223 -0.032 0.000 2.287 257 L HA 0.501 4.842 4.340 0.001 0.000 0.287 257 L C 0.278 177.025 176.870 -0.205 0.000 1.022 257 L CA -0.782 53.856 54.840 -0.336 0.000 0.814 257 L CB 1.328 43.057 42.059 -0.551 0.000 1.217 257 L HN 0.569 nan 8.230 nan 0.000 0.420 258 E N 3.397 123.405 120.200 -0.320 0.000 2.197 258 E HA 0.428 4.779 4.350 0.001 0.000 0.281 258 E C -1.304 175.017 176.600 -0.466 0.000 0.995 258 E CA -0.336 55.948 56.400 -0.194 0.000 0.808 258 E CB 2.067 31.718 29.700 -0.081 0.000 1.093 258 E HN 0.235 nan 8.360 nan 0.000 0.394 259 F N 2.336 122.369 119.950 0.138 0.000 2.577 259 F HA 0.263 4.791 4.527 0.001 0.000 0.344 259 F C 0.290 176.115 175.800 0.042 0.000 1.145 259 F CA -0.927 57.137 58.000 0.107 0.000 0.996 259 F CB 1.201 40.292 39.000 0.151 0.000 1.248 259 F HN -0.118 nan 8.300 nan 0.000 0.447 260 K N 2.209 122.666 120.400 0.095 0.000 2.265 260 K HA 0.415 4.735 4.320 0.001 0.000 0.267 260 K C 0.054 176.631 176.600 -0.038 0.000 0.994 260 K CA -0.338 55.937 56.287 -0.019 0.000 0.860 260 K CB 2.083 34.559 32.500 -0.040 0.000 1.099 260 K HN 0.582 nan 8.250 nan 0.000 0.448 261 S N 1.551 117.189 115.700 -0.103 0.000 2.669 261 S HA 0.375 4.845 4.470 0.001 0.000 0.270 261 S C 1.529 176.081 174.600 -0.080 0.000 1.225 261 S CA 0.246 58.394 58.200 -0.086 0.000 0.991 261 S CB 1.023 64.149 63.200 -0.123 0.000 0.987 261 S HN 0.595 nan 8.310 nan 0.000 0.552 262 A N 2.620 125.405 122.820 -0.058 0.000 1.869 262 A HA -0.157 4.163 4.320 0.001 0.000 0.218 262 A C 1.343 178.891 177.584 -0.059 0.000 1.203 262 A CA 2.506 54.514 52.037 -0.050 0.000 0.638 262 A CB -1.080 17.898 19.000 -0.036 0.000 0.831 262 A HN 0.879 nan 8.150 nan 0.000 0.450 263 N N -0.912 117.749 118.700 -0.066 0.000 2.238 263 N HA 0.181 4.922 4.740 0.001 0.000 0.235 263 N C -0.951 174.493 175.510 -0.110 0.000 1.209 263 N CA -0.217 52.791 53.050 -0.069 0.000 0.879 263 N CB 0.502 38.964 38.487 -0.041 0.000 1.136 263 N HN 0.400 nan 8.380 nan 0.000 0.517 264 N N -0.422 118.166 118.700 -0.188 0.000 2.380 264 N HA 0.468 5.208 4.740 0.001 0.000 0.290 264 N C -1.062 174.173 175.510 -0.459 0.000 1.236 264 N CA -0.253 52.584 53.050 -0.356 0.000 0.780 264 N CB 1.961 40.157 38.487 -0.485 0.000 1.438 264 N HN -0.154 nan 8.380 nan 0.000 0.491 265 T N 0.690 114.884 114.554 -0.600 0.000 3.071 265 T HA 0.514 4.864 4.350 0.001 0.000 0.311 265 T C -1.893 172.535 174.700 -0.453 0.000 1.042 265 T CA -0.415 61.435 62.100 -0.417 0.000 1.028 265 T CB -0.034 68.738 68.868 -0.160 0.000 1.068 265 T HN 0.260 nan 8.240 nan 0.000 0.451 266 Y N 2.887 123.238 120.300 0.087 0.000 2.341 266 Y HA 0.621 5.172 4.550 0.001 0.000 0.338 266 Y C 0.929 177.066 175.900 0.394 0.000 0.965 266 Y CA -0.790 57.407 58.100 0.162 0.000 1.108 266 Y CB 2.082 40.593 38.460 0.084 0.000 1.180 266 Y HN 0.718 nan 8.280 nan 0.000 0.458 267 T N 0.855 115.776 114.554 0.612 0.000 2.916 267 T HA 0.763 5.113 4.350 0.001 0.000 0.292 267 T C -1.659 173.333 174.700 0.487 0.000 1.055 267 T CA -0.842 61.539 62.100 0.467 0.000 1.009 267 T CB 1.742 70.781 68.868 0.284 0.000 1.118 267 T HN 0.335 nan 8.240 nan 0.000 0.497 268 L N 2.133 123.600 121.223 0.407 0.000 2.406 268 L HA 0.585 4.925 4.340 0.001 0.000 0.270 268 L C -0.199 176.919 176.870 0.414 0.000 0.982 268 L CA -0.452 54.622 54.840 0.389 0.000 0.843 268 L CB 1.407 43.760 42.059 0.489 0.000 1.225 268 L HN 0.818 nan 8.230 nan 0.000 0.412 269 E N 4.886 125.356 120.200 0.449 0.000 2.416 269 E HA 0.170 4.521 4.350 0.001 0.000 0.254 269 E C -1.658 175.153 176.600 0.351 0.000 1.241 269 E CA -0.931 55.695 56.400 0.376 0.000 0.969 269 E CB 0.225 30.126 29.700 0.336 0.000 0.999 269 E HN 0.369 nan 8.360 nan 0.000 0.481 270 P HA -0.126 nan 4.420 nan 0.000 0.223 270 P C 0.544 177.526 177.300 -0.531 0.000 1.151 270 P CA 1.082 63.945 63.100 -0.395 0.000 0.787 270 P CB 0.060 31.651 31.700 -0.181 0.000 0.788 271 E N -1.185 118.875 120.200 -0.234 0.000 2.418 271 E HA -0.165 4.186 4.350 0.001 0.000 0.197 271 E C 0.744 177.200 176.600 -0.241 0.000 1.026 271 E CA 0.774 57.011 56.400 -0.271 0.000 0.862 271 E CB -0.784 28.738 29.700 -0.298 0.000 0.799 271 E HN 0.306 nan 8.360 nan 0.000 0.518 272 Y N -0.185 120.137 120.300 0.036 0.000 2.457 272 Y HA 0.070 4.621 4.550 0.001 0.000 0.263 272 Y C 0.757 176.873 175.900 0.361 0.000 1.164 272 Y CA 0.046 58.252 58.100 0.178 0.000 1.274 272 Y CB 0.323 38.897 38.460 0.190 0.000 1.097 272 Y HN 0.295 nan 8.280 nan 0.000 0.523 273 Y N -4.057 116.461 120.300 0.363 0.000 2.499 273 Y HA 0.526 5.077 4.550 0.001 0.000 0.253 273 Y C -0.014 175.962 175.900 0.126 0.000 1.105 273 Y CA -0.851 57.505 58.100 0.426 0.000 1.240 273 Y CB 0.106 38.761 38.460 0.325 0.000 1.289 273 Y HN -0.212 nan 8.280 nan 0.000 0.534 274 M N 1.314 120.838 119.600 -0.127 0.000 2.662 274 M HA 0.460 4.940 4.480 0.001 0.000 0.310 274 M C -1.178 174.956 176.300 -0.278 0.000 1.204 274 M CA -0.610 54.508 55.300 -0.304 0.000 0.891 274 M CB 2.558 34.980 32.600 -0.295 0.000 1.732 274 M HN -0.032 nan 8.290 nan 0.000 0.467 275 E N 2.151 122.163 120.200 -0.314 0.000 2.287 275 E HA 0.433 4.783 4.350 0.001 0.000 0.274 275 E C -2.546 173.959 176.600 -0.158 0.000 0.896 275 E CA -1.636 54.646 56.400 -0.197 0.000 0.788 275 E CB 2.389 31.965 29.700 -0.207 0.000 1.244 275 E HN 0.236 nan 8.360 nan 0.000 0.408 276 P HA -0.148 nan 4.420 nan 0.000 0.278 276 P C 0.812 178.057 177.300 -0.093 0.000 1.259 276 P CA 0.476 63.532 63.100 -0.075 0.000 0.843 276 P CB 0.689 32.361 31.700 -0.046 0.000 0.821 277 L N 0.597 121.782 121.223 -0.062 0.000 2.513 277 L HA 0.150 4.490 4.340 0.001 0.000 0.222 277 L C 1.261 178.107 176.870 -0.040 0.000 1.096 277 L CA 0.739 55.541 54.840 -0.064 0.000 0.857 277 L CB 0.105 42.168 42.059 0.007 0.000 1.026 277 L HN 0.332 nan 8.230 nan 0.000 0.469 278 L N -2.695 118.515 121.223 -0.021 0.000 5.456 278 L HA 0.102 4.443 4.340 0.001 0.000 0.554 278 L C 0.140 177.010 176.870 -0.000 0.000 0.719 278 L CA 0.629 55.470 54.840 0.002 0.000 2.270 278 L CB -0.718 41.348 42.059 0.013 0.000 1.716 278 L HN 0.053 nan 8.230 nan 0.000 0.556 279 D N 0.128 120.524 120.400 -0.006 0.000 3.070 279 D HA -0.252 4.388 4.640 0.001 0.000 0.220 279 D C 1.035 177.336 176.300 0.000 0.000 1.176 279 D CA 1.924 55.924 54.000 0.000 0.000 0.924 279 D CB -0.436 40.368 40.800 0.007 0.000 1.124 279 D HN 0.691 nan 8.370 nan 0.000 0.411 280 I N -2.030 118.539 120.570 -0.002 0.000 5.183 280 I HA 0.277 4.447 4.170 0.001 0.000 0.343 280 I C -0.941 175.172 176.117 -0.006 0.000 1.230 280 I CA 0.983 62.282 61.300 -0.002 0.000 1.473 280 I CB 0.541 38.542 38.000 0.001 0.000 1.569 280 I HN 0.099 nan 8.210 nan 0.000 0.544 281 D N 1.848 122.244 120.400 -0.008 0.000 2.803 281 D HA 0.165 4.806 4.640 0.001 0.000 0.218 281 D C -1.402 174.889 176.300 -0.015 0.000 1.245 281 D CA -0.088 53.906 54.000 -0.010 0.000 0.821 281 D CB 1.842 42.638 40.800 -0.007 0.000 1.626 281 D HN 0.192 nan 8.370 nan 0.000 0.487 282 D N 1.520 121.908 120.400 -0.020 0.000 2.587 282 D HA 0.086 4.727 4.640 0.001 0.000 0.233 282 D C 1.108 177.390 176.300 -0.029 0.000 1.213 282 D CA -0.286 53.697 54.000 -0.028 0.000 0.827 282 D CB 0.863 41.643 40.800 -0.032 0.000 1.006 282 D HN 0.286 nan 8.370 nan 0.000 0.490 283 T N -0.668 113.873 114.554 -0.022 0.000 2.770 283 T HA 0.099 4.450 4.350 0.001 0.000 0.258 283 T C 0.646 175.332 174.700 -0.024 0.000 1.039 283 T CA 0.530 62.618 62.100 -0.020 0.000 1.143 283 T CB -0.114 68.746 68.868 -0.013 0.000 0.866 283 T HN 0.167 nan 8.240 nan 0.000 0.428 284 L N 0.754 121.965 121.223 -0.019 0.000 2.344 284 L HA 0.553 4.893 4.340 0.001 0.000 0.272 284 L C -0.639 176.213 176.870 -0.031 0.000 1.035 284 L CA -1.108 53.721 54.840 -0.018 0.000 0.807 284 L CB 1.791 43.851 42.059 0.002 0.000 1.237 284 L HN 0.285 nan 8.230 nan 0.000 0.442 285 c N 2.466 121.044 118.600 -0.038 0.000 2.802 285 c HA 0.569 5.139 4.570 0.001 0.000 0.307 285 c C -0.050 174.002 174.090 -0.063 0.000 1.222 285 c CA -0.807 55.477 56.329 -0.075 0.000 1.580 285 c CB 2.076 44.528 42.510 -0.097 0.000 2.119 285 c HN 0.845 nan 8.230 nan 0.000 0.479 286 M N 3.613 123.120 119.600 -0.153 0.000 2.205 286 M HA 0.613 5.093 4.480 0.001 0.000 0.344 286 M C -1.539 174.614 176.300 -0.245 0.000 1.085 286 M CA -0.208 54.983 55.300 -0.182 0.000 1.001 286 M CB 0.604 32.901 32.600 -0.504 0.000 1.626 286 M HN 0.602 nan 8.290 nan 0.000 0.442 287 L N 4.561 125.743 121.223 -0.068 0.000 2.375 287 L HA 0.235 4.576 4.340 0.001 0.000 0.271 287 L C -0.407 176.460 176.870 -0.006 0.000 1.107 287 L CA -0.306 54.528 54.840 -0.010 0.000 0.806 287 L CB 0.926 43.074 42.059 0.149 0.000 1.146 287 L HN 0.821 nan 8.230 nan 0.000 0.447 288 Y N 1.775 122.235 120.300 0.267 0.000 2.493 288 Y HA 0.301 4.852 4.550 0.001 0.000 0.275 288 Y C 0.338 176.362 175.900 0.206 0.000 1.183 288 Y CA -0.471 57.756 58.100 0.213 0.000 1.258 288 Y CB 0.164 38.746 38.460 0.204 0.000 1.108 288 Y HN 0.366 nan 8.280 nan 0.000 0.521 289 I N 1.440 122.222 120.570 0.353 0.000 2.385 289 I HA 0.339 4.509 4.170 0.001 0.000 0.294 289 I C -0.544 175.701 176.117 0.212 0.000 0.988 289 I CA -0.438 61.030 61.300 0.281 0.000 1.265 289 I CB 1.474 39.690 38.000 0.360 0.000 1.388 289 I HN -0.048 nan 8.210 nan 0.000 0.480 290 L N 6.973 128.250 121.223 0.091 0.000 2.472 290 L HA 0.469 4.809 4.340 0.001 0.000 0.260 290 L C -2.672 174.160 176.870 -0.062 0.000 0.963 290 L CA -1.793 53.064 54.840 0.028 0.000 0.829 290 L CB 3.043 45.172 42.059 0.117 0.000 1.348 290 L HN 0.315 nan 8.230 nan 0.000 0.408 291 P HA 0.258 nan 4.420 nan 0.000 0.287 291 P C -1.125 176.156 177.300 -0.031 0.000 1.294 291 P CA -0.248 62.789 63.100 -0.106 0.000 0.776 291 P CB 1.549 33.193 31.700 -0.093 0.000 0.889 292 V N 3.447 123.329 119.914 -0.053 0.000 2.841 292 V HA 0.288 4.408 4.120 0.001 0.000 0.310 292 V C -0.076 176.002 176.094 -0.028 0.000 1.090 292 V CA -0.461 61.828 62.300 -0.018 0.000 0.930 292 V CB 2.499 34.317 31.823 -0.008 0.000 1.014 292 V HN 0.383 nan 8.190 nan 0.000 0.425 293 D N 3.331 123.727 120.400 -0.006 0.000 2.772 293 D HA 0.351 4.992 4.640 0.001 0.000 0.273 293 D C 0.825 177.125 176.300 0.000 0.000 1.233 293 D CA -0.099 53.898 54.000 -0.004 0.000 0.984 293 D CB 1.194 41.996 40.800 0.004 0.000 1.000 293 D HN 0.355 nan 8.370 nan 0.000 0.514 294 I N -0.057 120.509 120.570 -0.006 0.000 2.094 294 I HA -0.172 3.999 4.170 0.001 0.000 0.234 294 I C 1.249 177.360 176.117 -0.011 0.000 1.063 294 I CA 1.457 62.751 61.300 -0.010 0.000 1.328 294 I CB 0.056 38.035 38.000 -0.036 0.000 1.058 294 I HN 0.046 nan 8.210 nan 0.000 0.400 295 D N -0.770 119.622 120.400 -0.015 0.000 2.726 295 D HA 0.255 4.896 4.640 0.001 0.000 0.241 295 D C 0.828 177.124 176.300 -0.007 0.000 1.150 295 D CA -0.305 53.685 54.000 -0.016 0.000 1.089 295 D CB 0.595 41.377 40.800 -0.031 0.000 1.260 295 D HN 0.026 nan 8.370 nan 0.000 0.637 296 K N 0.007 120.398 120.400 -0.014 0.000 2.374 296 K HA 0.110 4.430 4.320 0.001 0.000 0.202 296 K C 0.213 176.801 176.600 -0.021 0.000 1.040 296 K CA 0.240 56.519 56.287 -0.012 0.000 1.085 296 K CB 0.352 32.841 32.500 -0.019 0.000 0.873 296 K HN 0.301 nan 8.250 nan 0.000 0.539 297 N N 0.205 118.888 118.700 -0.028 0.000 2.381 297 N HA 0.052 4.792 4.740 0.001 0.000 0.257 297 N C -1.142 174.324 175.510 -0.074 0.000 1.409 297 N CA -0.374 52.625 53.050 -0.086 0.000 0.836 297 N CB 0.532 38.949 38.487 -0.117 0.000 1.384 297 N HN -0.169 nan 8.380 nan 0.000 0.490 298 T N 1.197 115.791 114.554 0.067 0.000 2.786 298 T HA 0.526 4.876 4.350 0.001 0.000 0.283 298 T C -0.681 174.225 174.700 0.342 0.000 0.992 298 T CA -0.250 61.903 62.100 0.088 0.000 0.954 298 T CB 1.066 69.925 68.868 -0.015 0.000 0.934 298 T HN 0.058 nan 8.240 nan 0.000 0.440 299 F N 1.807 121.692 119.950 -0.109 0.000 2.613 299 F HA 0.731 5.259 4.527 0.001 0.000 0.342 299 F C 0.067 175.824 175.800 -0.072 0.000 1.066 299 F CA -1.556 56.404 58.000 -0.067 0.000 1.002 299 F CB 1.633 40.624 39.000 -0.015 0.000 1.319 299 F HN 0.230 nan 8.300 nan 0.000 0.495 300 I N 2.618 123.269 120.570 0.134 0.000 2.571 300 I HA 0.286 4.456 4.170 0.001 0.000 0.289 300 I C -1.355 174.780 176.117 0.030 0.000 1.115 300 I CA -0.530 60.797 61.300 0.045 0.000 1.045 300 I CB 2.373 40.381 38.000 0.014 0.000 1.238 300 I HN 0.277 nan 8.210 nan 0.000 0.424 301 L N 5.653 126.859 121.223 -0.029 0.000 2.295 301 L HA 0.611 4.951 4.340 0.001 0.000 0.281 301 L C 0.570 177.443 176.870 0.005 0.000 1.018 301 L CA -0.266 54.526 54.840 -0.081 0.000 0.841 301 L CB 1.400 43.231 42.059 -0.379 0.000 1.218 301 L HN 0.759 nan 8.230 nan 0.000 0.424 302 G N 0.975 109.795 108.800 0.035 0.000 2.671 302 G HA2 0.219 4.179 3.960 0.001 0.000 0.275 302 G HA3 0.219 4.179 3.960 0.001 0.000 0.275 302 G C 0.394 175.321 174.900 0.045 0.000 1.368 302 G CA -0.272 44.836 45.100 0.014 0.000 1.044 302 G HN 0.588 nan 8.290 nan 0.000 0.543 303 D N 0.402 120.798 120.400 -0.006 0.000 2.347 303 D HA -0.197 4.443 4.640 0.001 0.000 0.189 303 D C -0.217 176.117 176.300 0.056 0.000 1.020 303 D CA 1.934 55.952 54.000 0.030 0.000 0.875 303 D CB -1.699 39.081 40.800 -0.032 0.000 0.928 303 D HN 0.160 nan 8.370 nan 0.000 0.454 304 P HA -0.180 nan 4.420 nan 0.000 0.218 304 P C 1.614 179.046 177.300 0.220 0.000 1.154 304 P CA 0.999 64.173 63.100 0.124 0.000 0.872 304 P CB -0.224 31.572 31.700 0.161 0.000 0.790 305 F N -0.957 119.025 119.950 0.054 0.000 2.031 305 F HA -0.187 4.340 4.527 0.001 0.000 0.295 305 F C 2.315 178.133 175.800 0.030 0.000 1.133 305 F CA 1.542 59.571 58.000 0.049 0.000 1.188 305 F CB -0.482 38.532 39.000 0.023 0.000 0.974 305 F HN -0.254 nan 8.300 nan 0.000 0.473 306 M N 0.027 119.691 119.600 0.108 0.000 2.267 306 M HA -0.208 4.272 4.480 0.001 0.000 0.263 306 M C 1.954 178.234 176.300 -0.033 0.000 1.063 306 M CA 1.485 56.789 55.300 0.007 0.000 1.090 306 M CB -0.319 32.318 32.600 0.061 0.000 1.392 306 M HN 0.033 nan 8.290 nan 0.000 0.422 307 R N -0.086 120.410 120.500 -0.007 0.000 2.103 307 R HA -0.183 4.158 4.340 0.001 0.000 0.242 307 R C 2.246 178.515 176.300 -0.052 0.000 1.142 307 R CA 1.545 57.650 56.100 0.010 0.000 0.960 307 R CB -0.300 30.073 30.300 0.121 0.000 0.858 307 R HN 0.361 nan 8.270 nan 0.000 0.439 308 K N -0.612 119.616 120.400 -0.287 0.000 2.168 308 K HA 0.006 4.327 4.320 0.001 0.000 0.201 308 K C -0.327 175.921 176.600 -0.588 0.000 1.049 308 K CA 0.615 56.534 56.287 -0.614 0.000 0.974 308 K CB 0.426 32.119 32.500 -1.346 0.000 0.792 308 K HN 0.059 nan 8.250 nan 0.000 0.463 309 Y N 0.502 120.568 120.300 -0.391 0.000 2.334 309 Y HA 0.207 4.757 4.550 0.001 0.000 0.336 309 Y C -0.505 175.298 175.900 -0.163 0.000 0.960 309 Y CA -1.360 56.545 58.100 -0.326 0.000 1.164 309 Y CB 0.908 38.976 38.460 -0.653 0.000 1.155 309 Y HN -0.036 nan 8.280 nan 0.000 0.478 310 F N 5.119 125.097 119.950 0.047 0.000 2.590 310 F HA 0.150 4.677 4.527 0.001 0.000 0.389 310 F C 0.384 176.100 175.800 -0.140 0.000 1.049 310 F CA -0.060 57.964 58.000 0.040 0.000 1.199 310 F CB 0.408 39.477 39.000 0.116 0.000 1.058 310 F HN 0.481 nan 8.300 nan 0.000 0.556 311 T N 3.915 117.987 114.554 -0.803 0.000 2.888 311 T HA 0.722 5.072 4.350 0.001 0.000 0.284 311 T C -0.785 173.166 174.700 -1.249 0.000 1.017 311 T CA -0.924 60.562 62.100 -1.023 0.000 1.022 311 T CB 1.767 70.202 68.868 -0.723 0.000 1.013 311 T HN 0.398 nan 8.240 nan 0.000 0.465 312 V N 2.548 121.640 119.914 -1.369 0.000 2.540 312 V HA 0.561 4.682 4.120 0.001 0.000 0.302 312 V C -1.170 174.168 176.094 -1.260 0.000 1.035 312 V CA -0.952 60.715 62.300 -1.054 0.000 0.873 312 V CB 1.180 32.543 31.823 -0.766 0.000 0.992 312 V HN 0.908 nan 8.190 nan 0.000 0.428 313 F N 2.412 121.813 119.950 -0.915 0.000 2.427 313 F HA 0.499 5.026 4.527 0.001 0.000 0.348 313 F C 0.173 175.458 175.800 -0.858 0.000 1.125 313 F CA -0.474 56.739 58.000 -1.312 0.000 0.989 313 F CB 1.555 38.930 39.000 -2.708 0.000 1.165 313 F HN 0.391 nan 8.300 nan 0.000 0.442 314 D N 3.465 123.783 120.400 -0.138 0.000 2.461 314 D HA 0.149 4.789 4.640 0.001 0.000 0.240 314 D C 0.487 176.984 176.300 0.328 0.000 1.094 314 D CA -0.223 53.823 54.000 0.077 0.000 0.868 314 D CB 0.697 41.583 40.800 0.144 0.000 1.062 314 D HN 0.510 nan 8.370 nan 0.000 0.530 315 Y N 2.050 122.527 120.300 0.295 0.000 2.014 315 Y HA -0.277 4.274 4.550 0.001 0.000 0.270 315 Y C 2.098 178.194 175.900 0.326 0.000 1.145 315 Y CA 1.296 59.532 58.100 0.227 0.000 1.106 315 Y CB 0.174 38.645 38.460 0.018 0.000 0.968 315 Y HN 0.413 nan 8.280 nan 0.000 0.484 316 D N 0.319 120.954 120.400 0.393 0.000 2.106 316 D HA -0.202 4.438 4.640 0.001 0.000 0.191 316 D C 1.699 178.135 176.300 0.226 0.000 0.997 316 D CA 1.691 55.847 54.000 0.260 0.000 0.834 316 D CB -0.526 40.378 40.800 0.173 0.000 0.956 316 D HN 0.373 nan 8.370 nan 0.000 0.448 317 K N 0.662 121.186 120.400 0.206 0.000 2.520 317 K HA -0.107 4.213 4.320 0.001 0.000 0.197 317 K C 0.463 177.182 176.600 0.198 0.000 1.043 317 K CA 0.158 56.538 56.287 0.156 0.000 0.944 317 K CB -0.100 32.474 32.500 0.123 0.000 0.770 317 K HN 0.216 nan 8.250 nan 0.000 0.480 318 E N 1.123 121.509 120.200 0.311 0.000 2.238 318 E HA -0.250 4.101 4.350 0.001 0.000 0.219 318 E C -0.910 175.846 176.600 0.260 0.000 1.275 318 E CA 0.501 57.085 56.400 0.307 0.000 0.714 318 E CB -0.932 28.839 29.700 0.118 0.000 1.154 318 E HN 0.323 nan 8.360 nan 0.000 0.363 319 S N -0.110 115.820 115.700 0.383 0.000 2.643 319 S HA 0.695 5.165 4.470 0.001 0.000 0.270 319 S C -1.118 173.711 174.600 0.381 0.000 1.166 319 S CA -0.612 57.804 58.200 0.359 0.000 0.815 319 S CB 1.852 65.212 63.200 0.266 0.000 1.139 319 S HN 0.395 nan 8.310 nan 0.000 0.472 320 I N 1.413 122.144 120.570 0.269 0.000 2.498 320 I HA 0.759 4.930 4.170 0.001 0.000 0.290 320 I C 0.045 176.052 176.117 -0.184 0.000 1.032 320 I CA -0.566 60.660 61.300 -0.124 0.000 1.073 320 I CB 1.523 39.309 38.000 -0.356 0.000 1.251 320 I HN 0.906 nan 8.210 nan 0.000 0.426 321 G N 6.054 114.435 108.800 -0.698 0.000 2.367 321 G HA2 0.601 4.561 3.960 0.001 0.000 0.314 321 G HA3 0.601 4.561 3.960 0.001 0.000 0.314 321 G C -1.473 172.781 174.900 -1.077 0.000 1.130 321 G CA -0.296 44.223 45.100 -0.967 0.000 0.864 321 G HN 0.447 nan 8.290 nan 0.000 0.486 322 F N 0.321 119.888 119.950 -0.638 0.000 2.563 322 F HA 0.816 5.344 4.527 0.001 0.000 0.316 322 F C 0.395 176.008 175.800 -0.311 0.000 1.076 322 F CA -0.658 57.033 58.000 -0.514 0.000 0.921 322 F CB 2.685 41.302 39.000 -0.639 0.000 1.209 322 F HN 0.784 nan 8.300 nan 0.000 0.462 323 A N 0.675 123.496 122.820 0.001 0.000 2.581 323 A HA 0.600 4.921 4.320 0.001 0.000 0.294 323 A C -1.784 176.038 177.584 0.397 0.000 1.035 323 A CA -0.845 51.310 52.037 0.197 0.000 0.684 323 A CB 0.446 19.486 19.000 0.067 0.000 1.282 323 A HN 0.476 nan 8.150 nan 0.000 0.417 324 V N 1.332 121.503 119.914 0.427 0.000 2.655 324 V HA 0.450 4.570 4.120 0.001 0.000 0.300 324 V C 1.094 177.342 176.094 0.256 0.000 1.044 324 V CA 0.650 63.112 62.300 0.271 0.000 1.095 324 V CB 0.808 32.739 31.823 0.180 0.000 0.952 324 V HN 1.538 nan 8.190 nan 0.000 0.485 325 A N 4.415 127.350 122.820 0.191 0.000 2.264 325 A HA 0.610 4.930 4.320 0.001 0.000 0.304 325 A C 0.183 177.875 177.584 0.180 0.000 1.100 325 A CA -0.776 51.424 52.037 0.272 0.000 0.839 325 A CB 0.410 19.653 19.000 0.405 0.000 1.121 325 A HN 0.754 nan 8.150 nan 0.000 0.496 326 K N 2.626 123.101 120.400 0.125 0.000 2.245 326 K HA 0.114 4.434 4.320 0.001 0.000 0.281 326 K C 0.021 176.709 176.600 0.147 0.000 1.079 326 K CA 0.640 56.961 56.287 0.057 0.000 1.000 326 K CB -1.017 31.439 32.500 -0.072 0.000 1.038 326 K HN 0.768 nan 8.250 nan 0.000 0.430 327 N N 0.000 118.769 118.700 0.115 0.000 1.763 327 N HA 0.000 4.740 4.740 0.001 0.000 0.220 327 N CA 0.000 53.121 53.050 0.119 0.000 0.885 327 N CB 0.000 38.546 38.487 0.098 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667