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 1ogu_1_A DATA FIRST_RESID -2 DATA SEQUENCE PGSMENFQKV EKIGEGTYGV VYKARNKLTG EVVALKKIRL XXXTEGVPST DATA SEQUENCE AIREISLLKE LNHPNIVKLL DVIHTENKLY LVFEFLHQDL KKFMDASALT DATA SEQUENCE GIPLPLIKSY LFQLLQGLAF CHSHRVLHRD LKPQNLLINT EGAIKLADFG DATA SEQUENCE LARAFGVPVR TYXHEVVTLW YRAPEILLGC KYYSTAVDIW SLGCIFAEMV DATA SEQUENCE TRRALFPGDS EIDQLFRIFR TLGTPDEVVW PGVTSMPDYK PSFPKWARQD DATA SEQUENCE FSKVVPPLDE DGRSLLSQML HYDPNKRISA KAALAHPFFQ DVTKPVPHLR 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.326 177.300 0.043 0.000 1.155 -2 P CA 0.000 63.119 63.100 0.031 0.000 0.800 -2 P CB 0.000 31.715 31.700 0.025 0.000 0.726 -1 G N 0.323 109.170 108.800 0.077 0.000 2.547 -1 G HA2 0.595 4.556 3.960 0.000 0.000 0.291 -1 G HA3 0.595 4.556 3.960 0.000 0.000 0.291 -1 G C -0.705 174.261 174.900 0.109 0.000 1.211 -1 G CA -0.196 44.983 45.100 0.131 0.000 0.950 -1 G HN 0.048 nan 8.290 nan 0.000 0.504 0 S N -0.332 115.448 115.700 0.133 0.000 2.543 0 S HA 0.207 4.677 4.470 0.000 0.000 0.271 0 S C 0.738 175.411 174.600 0.123 0.000 1.148 0 S CA -0.664 57.583 58.200 0.078 0.000 0.914 0 S CB 1.828 65.035 63.200 0.012 0.000 1.096 0 S HN 0.373 nan 8.310 nan 0.000 0.471 1 M N 1.718 121.355 119.600 0.061 0.000 2.260 1 M HA -0.067 4.413 4.480 0.000 0.000 0.261 1 M C 1.896 178.219 176.300 0.039 0.000 1.066 1 M CA 1.264 56.578 55.300 0.024 0.000 1.082 1 M CB -1.192 31.316 32.600 -0.153 0.000 1.388 1 M HN 0.826 nan 8.290 nan 0.000 0.419 2 E N 0.435 120.628 120.200 -0.011 0.000 2.209 2 E HA -0.142 4.208 4.350 0.000 0.000 0.196 2 E C 1.265 177.803 176.600 -0.103 0.000 0.993 2 E CA 1.115 57.486 56.400 -0.048 0.000 0.819 2 E CB -0.183 29.488 29.700 -0.047 0.000 0.745 2 E HN 0.453 nan 8.360 nan 0.000 0.477 3 N N -0.553 118.027 118.700 -0.199 0.000 2.398 3 N HA 0.016 4.756 4.740 0.000 0.000 0.188 3 N C -0.768 174.400 175.510 -0.570 0.000 1.122 3 N CA 0.215 53.024 53.050 -0.401 0.000 0.866 3 N CB 0.173 38.333 38.487 -0.546 0.000 0.970 3 N HN 0.069 nan 8.380 nan 0.000 0.462 4 F N 0.626 120.517 119.950 -0.098 0.000 2.443 4 F HA 0.340 4.867 4.527 0.000 0.000 0.335 4 F C 0.685 176.427 175.800 -0.096 0.000 1.104 4 F CA -1.079 56.862 58.000 -0.098 0.000 1.013 4 F CB 1.356 40.283 39.000 -0.121 0.000 1.136 4 F HN -0.262 nan 8.300 nan 0.000 0.470 5 Q N 4.105 123.951 119.800 0.077 0.000 2.368 5 Q HA 0.201 4.541 4.340 0.000 0.000 0.256 5 Q C -0.370 175.650 176.000 0.034 0.000 0.980 5 Q CA -0.654 55.164 55.803 0.025 0.000 0.887 5 Q CB 1.014 29.748 28.738 -0.007 0.000 1.221 5 Q HN 0.525 nan 8.270 nan 0.000 0.458 6 K N 2.887 123.289 120.400 0.004 0.000 2.485 6 K HA 0.048 4.368 4.320 0.000 0.000 0.277 6 K C -0.500 176.113 176.600 0.021 0.000 0.990 6 K CA 0.191 56.475 56.287 -0.006 0.000 0.994 6 K CB 0.487 32.932 32.500 -0.092 0.000 0.906 6 K HN 0.614 nan 8.250 nan 0.000 0.488 7 V N 2.708 122.652 119.914 0.049 0.000 3.058 7 V HA 0.071 4.191 4.120 0.000 0.000 0.233 7 V C -0.105 176.027 176.094 0.063 0.000 1.255 7 V CA 0.699 63.017 62.300 0.029 0.000 1.267 7 V CB 0.261 32.069 31.823 -0.026 0.000 1.049 7 V HN 1.001 nan 8.190 nan 0.000 0.486 8 E N 0.432 120.701 120.200 0.114 0.000 2.388 8 E HA 0.300 4.650 4.350 0.000 0.000 0.280 8 E C -1.201 175.503 176.600 0.174 0.000 1.019 8 E CA -0.800 55.681 56.400 0.134 0.000 0.806 8 E CB 2.086 31.828 29.700 0.070 0.000 1.246 8 E HN 0.129 nan 8.360 nan 0.000 0.443 9 K N 1.863 122.321 120.400 0.096 0.000 2.355 9 K HA 0.208 4.529 4.320 0.000 0.000 0.270 9 K C 0.034 176.547 176.600 -0.145 0.000 1.003 9 K CA 0.093 56.243 56.287 -0.228 0.000 0.957 9 K CB 0.632 32.957 32.500 -0.292 0.000 0.939 9 K HN 0.620 nan 8.250 nan 0.000 0.482 10 I N 1.022 121.463 120.570 -0.214 0.000 3.366 10 I HA 0.293 4.463 4.170 0.000 0.000 0.267 10 I C 0.852 176.890 176.117 -0.131 0.000 1.149 10 I CA 0.501 61.739 61.300 -0.102 0.000 1.436 10 I CB 0.981 38.956 38.000 -0.041 0.000 1.379 10 I HN 0.897 nan 8.210 nan 0.000 0.460 11 G N 0.188 108.873 108.800 -0.191 0.000 2.317 11 G HA2 0.250 4.210 3.960 0.000 0.000 0.293 11 G HA3 0.250 4.210 3.960 0.000 0.000 0.293 11 G C -1.657 173.142 174.900 -0.169 0.000 1.287 11 G CA -0.649 44.357 45.100 -0.157 0.000 0.850 11 G HN -0.007 nan 8.290 nan 0.000 0.515 12 E N -0.254 119.869 120.200 -0.129 0.000 2.235 12 E HA 0.528 4.878 4.350 0.000 0.000 0.252 12 E C 0.539 177.076 176.600 -0.106 0.000 0.886 12 E CA -0.329 56.001 56.400 -0.117 0.000 0.767 12 E CB 1.658 31.307 29.700 -0.086 0.000 1.205 12 E HN 0.734 nan 8.360 nan 0.000 0.421 13 G N 0.961 109.683 108.800 -0.131 0.000 3.022 13 G HA2 -0.015 3.945 3.960 0.000 0.000 0.157 13 G HA3 -0.015 3.945 3.960 0.000 0.000 0.157 13 G C 0.925 175.779 174.900 -0.076 0.000 1.468 13 G CA -0.006 45.026 45.100 -0.114 0.000 1.058 13 G HN 0.415 nan 8.290 nan 0.000 0.581 14 T N -0.175 114.350 114.554 -0.048 0.000 2.833 14 T HA 0.058 4.408 4.350 0.000 0.000 0.269 14 T C 0.093 174.898 174.700 0.174 0.000 1.054 14 T CA 2.156 64.297 62.100 0.068 0.000 1.135 14 T CB -0.490 68.460 68.868 0.137 0.000 0.869 14 T HN 0.561 nan 8.240 nan 0.000 0.466 15 Y N -2.647 117.646 120.300 -0.013 0.000 2.677 15 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 15 Y C 0.190 176.089 175.900 -0.001 0.000 1.196 15 Y CA -1.407 56.689 58.100 -0.007 0.000 1.059 15 Y CB 0.558 39.018 38.460 -0.001 0.000 1.315 15 Y HN 0.220 nan 8.280 nan 0.000 0.455 16 G N 0.222 109.030 108.800 0.014 0.000 2.633 16 G HA2 0.122 4.082 3.960 0.000 0.000 0.263 16 G HA3 0.122 4.082 3.960 0.000 0.000 0.263 16 G C -1.402 173.429 174.900 -0.115 0.000 1.310 16 G CA -0.014 45.047 45.100 -0.066 0.000 0.914 16 G HN 1.521 nan 8.290 nan 0.000 0.569 17 V N -1.355 118.514 119.914 -0.075 0.000 2.888 17 V HA 0.662 4.782 4.120 0.000 0.000 0.309 17 V C 0.102 176.168 176.094 -0.048 0.000 1.114 17 V CA -0.800 61.451 62.300 -0.081 0.000 0.940 17 V CB 1.864 33.664 31.823 -0.039 0.000 1.021 17 V HN 1.082 nan 8.190 nan 0.000 0.426 18 V N 3.649 123.460 119.914 -0.172 0.000 2.459 18 V HA 0.593 4.713 4.120 0.000 0.000 0.295 18 V C -1.203 174.767 176.094 -0.206 0.000 1.029 18 V CA -0.557 61.700 62.300 -0.072 0.000 0.874 18 V CB 1.576 33.347 31.823 -0.087 0.000 0.985 18 V HN 0.783 nan 8.190 nan 0.000 0.438 19 Y N 2.399 122.734 120.300 0.057 0.000 2.485 19 Y HA 0.510 5.060 4.550 0.000 0.000 0.345 19 Y C 0.212 176.160 175.900 0.080 0.000 0.998 19 Y CA -0.927 57.209 58.100 0.061 0.000 1.059 19 Y CB 1.887 40.383 38.460 0.061 0.000 1.234 19 Y HN 0.528 nan 8.280 nan 0.000 0.461 20 K N 1.937 122.469 120.400 0.221 0.000 2.205 20 K HA 0.822 5.142 4.320 0.000 0.000 0.279 20 K C -1.129 175.504 176.600 0.055 0.000 1.027 20 K CA -0.210 56.143 56.287 0.110 0.000 0.932 20 K CB 0.615 33.103 32.500 -0.020 0.000 1.032 20 K HN 0.801 nan 8.250 nan 0.000 0.466 21 A N 3.594 126.417 122.820 0.005 0.000 2.594 21 A HA 0.598 4.918 4.320 0.000 0.000 0.291 21 A C -1.583 176.024 177.584 0.037 0.000 1.105 21 A CA -1.169 50.888 52.037 0.034 0.000 0.694 21 A CB 1.254 20.297 19.000 0.071 0.000 1.291 21 A HN 0.927 nan 8.150 nan 0.000 0.410 22 R N 1.138 121.680 120.500 0.071 0.000 2.599 22 R HA 0.565 4.905 4.340 0.000 0.000 0.295 22 R C -0.748 175.606 176.300 0.090 0.000 0.963 22 R CA -0.813 55.325 56.100 0.062 0.000 0.883 22 R CB 1.281 31.566 30.300 -0.024 0.000 1.171 22 R HN 0.563 nan 8.270 nan 0.000 0.450 23 N N 2.450 121.176 118.700 0.045 0.000 2.452 23 N HA -0.006 4.734 4.740 0.000 0.000 0.266 23 N C -0.035 175.356 175.510 -0.199 0.000 1.175 23 N CA 0.130 53.031 53.050 -0.249 0.000 0.945 23 N CB 1.068 39.432 38.487 -0.206 0.000 1.063 23 N HN 0.714 nan 8.380 nan 0.000 0.472 24 K N 3.316 123.567 120.400 -0.249 0.000 2.155 24 K HA -0.025 4.295 4.320 0.000 0.000 0.203 24 K C 1.452 177.973 176.600 -0.132 0.000 1.052 24 K CA 1.016 57.212 56.287 -0.153 0.000 0.948 24 K CB 0.249 32.666 32.500 -0.138 0.000 0.728 24 K HN 0.496 nan 8.250 nan 0.000 0.448 25 L N 0.467 121.591 121.223 -0.164 0.000 2.202 25 L HA -0.043 4.297 4.340 0.000 0.000 0.205 25 L C 2.489 179.305 176.870 -0.091 0.000 1.083 25 L CA 1.124 55.892 54.840 -0.120 0.000 0.790 25 L CB -0.332 41.651 42.059 -0.127 0.000 0.942 25 L HN 0.280 nan 8.230 nan 0.000 0.452 26 T N -4.551 109.946 114.554 -0.095 0.000 3.037 26 T HA 0.261 4.611 4.350 0.000 0.000 0.252 26 T C 1.527 176.204 174.700 -0.038 0.000 1.073 26 T CA 0.617 62.684 62.100 -0.056 0.000 1.091 26 T CB 0.793 69.636 68.868 -0.042 0.000 0.935 26 T HN 0.399 nan 8.240 nan 0.000 0.488 27 G N 1.190 109.962 108.800 -0.047 0.000 2.213 27 G HA2 -0.247 3.713 3.960 0.000 0.000 0.236 27 G HA3 -0.247 3.713 3.960 0.000 0.000 0.236 27 G C -0.114 174.777 174.900 -0.014 0.000 0.991 27 G CA 0.128 45.210 45.100 -0.030 0.000 0.629 27 G HN 0.788 nan 8.290 nan 0.000 0.517 28 E N 0.946 121.147 120.200 0.002 0.000 2.376 28 E HA 0.393 4.743 4.350 0.000 0.000 0.266 28 E C 0.450 177.075 176.600 0.042 0.000 1.009 28 E CA -0.304 56.117 56.400 0.034 0.000 0.902 28 E CB 0.714 30.449 29.700 0.059 0.000 0.972 28 E HN 0.195 nan 8.360 nan 0.000 0.439 29 V N 5.609 125.531 119.914 0.013 0.000 2.530 29 V HA 0.216 4.336 4.120 0.000 0.000 0.282 29 V C 0.449 176.578 176.094 0.059 0.000 1.048 29 V CA -0.285 61.977 62.300 -0.063 0.000 0.997 29 V CB 0.722 32.389 31.823 -0.261 0.000 0.987 29 V HN 0.530 nan 8.190 nan 0.000 0.477 30 V N 1.734 121.694 119.914 0.077 0.000 3.141 30 V HA 1.037 5.157 4.120 0.000 0.000 0.312 30 V C -0.163 176.062 176.094 0.218 0.000 1.157 30 V CA -1.002 61.403 62.300 0.175 0.000 1.041 30 V CB 2.016 33.916 31.823 0.127 0.000 1.071 30 V HN 1.064 nan 8.190 nan 0.000 0.441 31 A N 2.408 125.394 122.820 0.277 0.000 2.304 31 A HA 0.857 5.177 4.320 0.000 0.000 0.323 31 A C -0.667 177.059 177.584 0.236 0.000 1.195 31 A CA -0.672 51.533 52.037 0.279 0.000 0.826 31 A CB 0.632 19.781 19.000 0.247 0.000 1.184 31 A HN 0.946 nan 8.150 nan 0.000 0.496 32 L N 2.174 123.517 121.223 0.199 0.000 2.296 32 L HA 0.474 4.814 4.340 0.000 0.000 0.286 32 L C 0.201 177.242 176.870 0.284 0.000 1.023 32 L CA -0.529 54.419 54.840 0.180 0.000 0.812 32 L CB 1.688 43.816 42.059 0.114 0.000 1.223 32 L HN 0.761 nan 8.230 nan 0.000 0.421 33 K N 4.177 124.739 120.400 0.269 0.000 2.213 33 K HA 0.297 4.617 4.320 0.000 0.000 0.270 33 K C -0.703 175.952 176.600 0.091 0.000 1.002 33 K CA -0.645 55.754 56.287 0.187 0.000 0.868 33 K CB 1.079 33.715 32.500 0.226 0.000 1.093 33 K HN 0.318 nan 8.250 nan 0.000 0.454 34 K N 6.141 126.559 120.400 0.030 0.000 2.274 34 K HA 0.320 4.640 4.320 0.000 0.000 0.262 34 K C -1.244 175.260 176.600 -0.160 0.000 0.961 34 K CA -0.573 55.569 56.287 -0.242 0.000 0.833 34 K CB 0.808 33.198 32.500 -0.185 0.000 1.102 34 K HN 0.632 nan 8.250 nan 0.000 0.436 35 I N 4.500 124.948 120.570 -0.205 0.000 2.382 35 I HA 0.344 4.514 4.170 0.000 0.000 0.286 35 I C 0.188 176.265 176.117 -0.066 0.000 1.002 35 I CA -0.690 60.590 61.300 -0.033 0.000 1.135 35 I CB 1.615 39.659 38.000 0.074 0.000 1.288 35 I HN 0.366 nan 8.210 nan 0.000 0.448 36 R N 6.198 126.689 120.500 -0.015 0.000 2.265 36 R HA 0.596 4.936 4.340 0.000 0.000 0.314 36 R C -0.674 175.632 176.300 0.010 0.000 1.053 36 R CA -0.295 55.798 56.100 -0.011 0.000 0.931 36 R CB 0.831 31.134 30.300 0.005 0.000 1.024 36 R HN 0.541 nan 8.270 nan 0.000 0.457 42 E N 1.279 121.481 120.200 0.003 0.000 2.498 42 E HA 0.387 4.737 4.350 0.000 0.000 0.203 42 E C 1.511 178.111 176.600 -0.000 0.000 1.013 42 E CA 0.897 57.297 56.400 0.000 0.000 0.927 42 E CB 0.720 30.417 29.700 -0.005 0.000 1.012 42 E HN 1.142 nan 8.360 nan 0.000 0.482 43 G N 0.934 109.737 108.800 0.004 0.000 2.509 43 G HA2 -0.329 3.631 3.960 0.000 0.000 0.259 43 G HA3 -0.329 3.631 3.960 0.000 0.000 0.259 43 G C 0.039 174.941 174.900 0.003 0.000 1.169 43 G CA -0.126 44.980 45.100 0.010 0.000 0.953 43 G HN 0.096 nan 8.290 nan 0.000 0.563 44 V N 3.371 123.287 119.914 0.003 0.000 2.479 44 V HA 0.386 4.506 4.120 0.000 0.000 0.281 44 V C -1.388 174.672 176.094 -0.057 0.000 1.031 44 V CA -0.310 61.977 62.300 -0.021 0.000 1.038 44 V CB 0.800 32.613 31.823 -0.018 0.000 0.981 44 V HN 0.604 nan 8.190 nan 0.000 0.478 45 P HA 0.112 nan 4.420 nan 0.000 0.271 45 P C 1.029 178.228 177.300 -0.168 0.000 1.216 45 P CA -0.070 62.951 63.100 -0.132 0.000 0.771 45 P CB 0.725 32.311 31.700 -0.189 0.000 0.864 46 S N 1.375 117.001 115.700 -0.122 0.000 2.423 46 S HA -0.239 4.231 4.470 0.000 0.000 0.238 46 S C 1.675 176.180 174.600 -0.159 0.000 1.028 46 S CA 2.085 60.221 58.200 -0.107 0.000 1.000 46 S CB -1.769 61.394 63.200 -0.061 0.000 0.797 46 S HN 0.623 nan 8.310 nan 0.000 0.487 47 T N 0.142 114.535 114.554 -0.269 0.000 2.777 47 T HA 0.174 4.524 4.350 0.000 0.000 0.266 47 T C 2.034 176.451 174.700 -0.473 0.000 1.040 47 T CA 1.090 62.972 62.100 -0.363 0.000 1.141 47 T CB -0.954 67.617 68.868 -0.495 0.000 0.868 47 T HN 0.602 nan 8.240 nan 0.000 0.444 48 A N 1.161 123.578 122.820 -0.673 0.000 1.930 48 A HA 0.187 4.507 4.320 0.000 0.000 0.217 48 A C 2.354 179.866 177.584 -0.120 0.000 1.175 48 A CA 1.036 52.857 52.037 -0.361 0.000 0.627 48 A CB -0.849 17.992 19.000 -0.265 0.000 0.815 48 A HN 0.524 nan 8.150 nan 0.000 0.443 49 I N -0.689 119.805 120.570 -0.128 0.000 2.179 49 I HA -0.280 3.890 4.170 0.000 0.000 0.242 49 I C 2.812 178.908 176.117 -0.035 0.000 1.088 49 I CA 1.427 62.686 61.300 -0.068 0.000 1.357 49 I CB -0.178 37.786 38.000 -0.060 0.000 1.051 49 I HN 0.278 nan 8.210 nan 0.000 0.409 50 R N -0.018 120.461 120.500 -0.034 0.000 2.062 50 R HA -0.196 4.145 4.340 0.000 0.000 0.231 50 R C 2.282 178.615 176.300 0.055 0.000 1.136 50 R CA 1.659 57.764 56.100 0.008 0.000 0.948 50 R CB -0.421 29.882 30.300 0.006 0.000 0.845 50 R HN 0.382 nan 8.270 nan 0.000 0.430 51 E N 0.923 121.176 120.200 0.089 0.000 2.058 51 E HA -0.219 4.131 4.350 0.000 0.000 0.194 51 E C 1.931 178.596 176.600 0.108 0.000 0.997 51 E CA 1.384 57.892 56.400 0.179 0.000 0.801 51 E CB -0.039 29.849 29.700 0.312 0.000 0.746 51 E HN 0.274 nan 8.360 nan 0.000 0.450 52 I N 0.770 121.377 120.570 0.061 0.000 2.163 52 I HA -0.257 3.913 4.170 0.000 0.000 0.240 52 I C 2.711 178.818 176.117 -0.015 0.000 1.081 52 I CA 1.364 62.666 61.300 0.004 0.000 1.353 52 I CB -0.341 37.642 38.000 -0.029 0.000 1.054 52 I HN 0.202 nan 8.210 nan 0.000 0.407 53 S N 0.995 116.691 115.700 -0.008 0.000 2.423 53 S HA -0.059 4.411 4.470 0.000 0.000 0.231 53 S C 1.928 176.525 174.600 -0.005 0.000 1.014 53 S CA 0.794 58.988 58.200 -0.010 0.000 0.965 53 S CB -0.671 62.525 63.200 -0.007 0.000 0.785 53 S HN 0.388 nan 8.310 nan 0.000 0.495 54 L N -0.173 121.055 121.223 0.008 0.000 2.127 54 L HA 0.124 4.464 4.340 0.000 0.000 0.203 54 L C 2.437 179.271 176.870 -0.059 0.000 1.080 54 L CA 0.354 55.200 54.840 0.009 0.000 0.768 54 L CB -0.497 41.608 42.059 0.076 0.000 0.924 54 L HN 0.262 nan 8.230 nan 0.000 0.444 55 L N 0.261 121.419 121.223 -0.108 0.000 2.083 55 L HA -0.178 4.162 4.340 0.000 0.000 0.209 55 L C 2.485 179.291 176.870 -0.107 0.000 1.083 55 L CA 1.661 56.390 54.840 -0.186 0.000 0.752 55 L CB -0.760 41.217 42.059 -0.137 0.000 0.899 55 L HN 0.152 nan 8.230 nan 0.000 0.433 56 K N -0.622 119.738 120.400 -0.067 0.000 2.074 56 K HA -0.223 4.097 4.320 0.000 0.000 0.209 56 K C 1.923 178.509 176.600 -0.024 0.000 1.048 56 K CA 1.692 57.951 56.287 -0.046 0.000 0.926 56 K CB -0.091 32.388 32.500 -0.035 0.000 0.713 56 K HN 0.432 nan 8.250 nan 0.000 0.444 57 E N 0.267 120.461 120.200 -0.011 0.000 2.285 57 E HA -0.033 4.318 4.350 0.000 0.000 0.194 57 E C 0.032 176.659 176.600 0.045 0.000 0.997 57 E CA 0.308 56.723 56.400 0.025 0.000 0.845 57 E CB 0.208 29.931 29.700 0.038 0.000 0.782 57 E HN 0.183 nan 8.360 nan 0.000 0.491 58 L N 2.917 124.145 121.223 0.008 0.000 2.352 58 L HA 0.190 4.530 4.340 0.000 0.000 0.272 58 L C -0.059 176.779 176.870 -0.054 0.000 1.109 58 L CA -0.507 54.369 54.840 0.060 0.000 0.952 58 L CB 0.061 42.104 42.059 -0.027 0.000 1.314 58 L HN 0.022 nan 8.230 nan 0.000 0.427 59 N N 3.735 122.401 118.700 -0.057 0.000 2.469 59 N HA 0.230 4.970 4.740 0.000 0.000 0.253 59 N C -1.360 173.931 175.510 -0.364 0.000 0.970 59 N CA -0.274 52.684 53.050 -0.153 0.000 0.940 59 N CB 1.179 39.622 38.487 -0.073 0.000 1.128 59 N HN 0.523 nan 8.380 nan 0.000 0.503 60 H N 4.136 122.897 119.070 -0.514 0.000 3.029 60 H HA 0.272 4.828 4.556 0.000 0.000 0.358 60 H C -2.306 172.814 175.328 -0.345 0.000 1.129 60 H CA -1.066 54.590 56.048 -0.654 0.000 1.230 60 H CB 2.682 31.732 29.762 -1.187 0.000 1.827 60 H HN 0.357 nan 8.280 nan 0.000 0.530 61 P HA -0.054 nan 4.420 nan 0.000 0.225 61 P C -0.065 177.170 177.300 -0.108 0.000 1.148 61 P CA 1.006 63.915 63.100 -0.317 0.000 0.779 61 P CB 0.353 31.848 31.700 -0.341 0.000 0.780 62 N N -0.780 118.009 118.700 0.148 0.000 2.238 62 N HA 0.234 4.974 4.740 0.000 0.000 0.222 62 N C -0.042 175.520 175.510 0.087 0.000 1.133 62 N CA -0.142 52.992 53.050 0.139 0.000 0.854 62 N CB 0.230 38.803 38.487 0.144 0.000 1.041 62 N HN 0.148 nan 8.380 nan 0.000 0.510 63 I N 0.661 121.275 120.570 0.075 0.000 2.406 63 I HA 0.189 4.359 4.170 0.000 0.000 0.290 63 I C 0.093 176.206 176.117 -0.007 0.000 0.999 63 I CA -1.109 60.206 61.300 0.026 0.000 1.124 63 I CB 1.945 39.920 38.000 -0.042 0.000 1.289 63 I HN -0.173 nan 8.210 nan 0.000 0.441 64 V N 6.802 126.729 119.914 0.021 0.000 2.790 64 V HA -0.150 3.970 4.120 0.000 0.000 0.304 64 V C 0.381 176.512 176.094 0.061 0.000 1.142 64 V CA 0.785 63.099 62.300 0.025 0.000 1.282 64 V CB 0.496 32.317 31.823 -0.004 0.000 0.877 64 V HN 0.739 nan 8.190 nan 0.000 0.504 65 K N 5.710 126.166 120.400 0.093 0.000 2.240 65 K HA 0.425 4.745 4.320 0.000 0.000 0.271 65 K C -0.760 175.908 176.600 0.114 0.000 1.018 65 K CA -0.861 55.462 56.287 0.060 0.000 0.874 65 K CB 1.152 33.661 32.500 0.014 0.000 1.098 65 K HN 0.619 nan 8.250 nan 0.000 0.458 66 L N 6.692 127.919 121.223 0.006 0.000 2.385 66 L HA 0.133 4.473 4.340 0.000 0.000 0.281 66 L C 0.294 177.072 176.870 -0.154 0.000 1.106 66 L CA 0.474 55.187 54.840 -0.212 0.000 0.856 66 L CB 0.398 42.315 42.059 -0.238 0.000 1.186 66 L HN 0.852 nan 8.230 nan 0.000 0.453 67 L N 2.926 124.054 121.223 -0.158 0.000 2.249 67 L HA 0.259 4.599 4.340 0.000 0.000 0.207 67 L C 0.086 176.910 176.870 -0.077 0.000 1.090 67 L CA 0.376 55.171 54.840 -0.075 0.000 0.802 67 L CB -0.058 41.988 42.059 -0.021 0.000 0.947 67 L HN 0.645 nan 8.230 nan 0.000 0.453 68 D N -2.103 118.217 120.400 -0.133 0.000 2.728 68 D HA 0.276 4.916 4.640 0.000 0.000 0.249 68 D C -1.548 174.675 176.300 -0.129 0.000 1.225 68 D CA -0.207 53.740 54.000 -0.089 0.000 0.748 68 D CB 2.333 43.119 40.800 -0.023 0.000 1.326 68 D HN -0.358 nan 8.370 nan 0.000 0.426 69 V N 2.729 122.598 119.914 -0.074 0.000 2.409 69 V HA 0.490 4.610 4.120 0.000 0.000 0.290 69 V C 0.067 176.169 176.094 0.013 0.000 1.017 69 V CA -0.587 61.674 62.300 -0.065 0.000 0.841 69 V CB 1.326 33.092 31.823 -0.095 0.000 1.003 69 V HN 0.425 nan 8.190 nan 0.000 0.426 70 I N 4.370 124.975 120.570 0.058 0.000 2.304 70 I HA 0.342 4.512 4.170 0.000 0.000 0.291 70 I C 0.260 176.504 176.117 0.213 0.000 1.018 70 I CA -0.046 61.330 61.300 0.127 0.000 1.260 70 I CB 0.536 38.594 38.000 0.097 0.000 1.390 70 I HN 0.661 nan 8.210 nan 0.000 0.475 71 H N 5.787 124.901 119.070 0.074 0.000 2.439 71 H HA 0.314 4.870 4.556 0.000 0.000 0.239 71 H C -0.258 175.105 175.328 0.058 0.000 1.432 71 H CA -0.630 55.453 56.048 0.058 0.000 1.373 71 H CB 0.409 30.190 29.762 0.032 0.000 1.463 71 H HN 0.603 nan 8.280 nan 0.000 0.530 72 T N 0.810 115.489 114.554 0.209 0.000 2.698 72 T HA -0.100 4.250 4.350 0.000 0.000 0.295 72 T C 1.569 176.283 174.700 0.023 0.000 1.007 72 T CA -0.488 61.667 62.100 0.092 0.000 0.980 72 T CB 1.158 70.103 68.868 0.129 0.000 1.036 72 T HN 0.719 nan 8.240 nan 0.000 0.526 73 E N 0.634 120.829 120.200 -0.008 0.000 2.230 73 E HA -0.124 4.226 4.350 0.000 0.000 0.192 73 E C 1.199 177.811 176.600 0.021 0.000 0.987 73 E CA 1.020 57.408 56.400 -0.020 0.000 0.841 73 E CB -0.191 29.489 29.700 -0.034 0.000 0.783 73 E HN 0.712 nan 8.360 nan 0.000 0.481 74 N N 0.233 118.953 118.700 0.035 0.000 2.251 74 N HA -0.002 4.738 4.740 0.000 0.000 0.181 74 N C 0.162 175.694 175.510 0.036 0.000 1.019 74 N CA 0.661 53.733 53.050 0.036 0.000 0.862 74 N CB 0.081 38.592 38.487 0.040 0.000 0.992 74 N HN -0.127 nan 8.380 nan 0.000 0.429 75 K N -0.426 120.006 120.400 0.052 0.000 2.422 75 K HA 0.491 4.811 4.320 0.000 0.000 0.251 75 K C -2.023 174.593 176.600 0.028 0.000 0.933 75 K CA -0.675 55.606 56.287 -0.010 0.000 0.798 75 K CB 2.390 34.877 32.500 -0.022 0.000 1.238 75 K HN -0.028 nan 8.250 nan 0.000 0.428 76 L N 3.346 124.524 121.223 -0.075 0.000 2.322 76 L HA 0.527 4.867 4.340 0.000 0.000 0.281 76 L C -1.769 174.981 176.870 -0.199 0.000 1.014 76 L CA -0.319 54.503 54.840 -0.030 0.000 0.815 76 L CB 0.847 42.888 42.059 -0.029 0.000 1.247 76 L HN 0.576 nan 8.230 nan 0.000 0.421 77 Y N 5.217 125.514 120.300 -0.006 0.000 2.331 77 Y HA 0.551 5.101 4.550 0.000 0.000 0.334 77 Y C -0.590 175.246 175.900 -0.106 0.000 0.960 77 Y CA -0.596 57.476 58.100 -0.046 0.000 1.130 77 Y CB 1.682 40.097 38.460 -0.075 0.000 1.164 77 Y HN 0.364 nan 8.280 nan 0.000 0.458 78 L N 5.076 126.317 121.223 0.029 0.000 2.272 78 L HA 0.530 4.870 4.340 0.000 0.000 0.289 78 L C -0.716 176.011 176.870 -0.239 0.000 1.032 78 L CA -1.138 53.595 54.840 -0.180 0.000 0.810 78 L CB 1.072 42.972 42.059 -0.264 0.000 1.205 78 L HN 0.287 nan 8.230 nan 0.000 0.422 79 V N 3.784 123.501 119.914 -0.328 0.000 2.385 79 V HA 0.349 4.469 4.120 0.000 0.000 0.269 79 V C -0.107 175.792 176.094 -0.324 0.000 1.043 79 V CA -0.142 61.986 62.300 -0.286 0.000 0.906 79 V CB 0.540 32.185 31.823 -0.296 0.000 0.995 79 V HN 0.398 nan 8.190 nan 0.000 0.467 80 F N 2.277 122.210 119.950 -0.029 0.000 2.523 80 F HA 0.470 4.997 4.527 0.000 0.000 0.329 80 F C 0.856 176.671 175.800 0.024 0.000 1.061 80 F CA -0.985 57.012 58.000 -0.005 0.000 0.967 80 F CB 1.313 40.310 39.000 -0.006 0.000 1.218 80 F HN 0.617 nan 8.300 nan 0.000 0.480 81 E N 1.056 121.402 120.200 0.243 0.000 2.398 81 E HA 0.066 4.417 4.350 0.000 0.000 0.263 81 E C -1.178 175.526 176.600 0.173 0.000 1.046 81 E CA -0.407 56.095 56.400 0.169 0.000 0.908 81 E CB 0.735 30.497 29.700 0.103 0.000 0.963 81 E HN 0.453 nan 8.360 nan 0.000 0.431 82 F N 3.017 122.972 119.950 0.008 0.000 2.410 82 F HA 0.374 4.901 4.527 0.000 0.000 0.348 82 F C -1.141 174.595 175.800 -0.107 0.000 1.106 82 F CA -0.599 57.366 58.000 -0.058 0.000 1.163 82 F CB 0.537 39.474 39.000 -0.105 0.000 1.129 82 F HN 0.403 nan 8.300 nan 0.000 0.516 83 L N 5.966 126.594 121.223 -0.992 0.000 2.333 83 L HA 0.338 4.679 4.340 0.000 0.000 0.269 83 L C 1.125 177.236 176.870 -1.266 0.000 1.010 83 L CA -0.606 53.764 54.840 -0.784 0.000 0.818 83 L CB 1.831 43.657 42.059 -0.388 0.000 1.306 83 L HN 0.618 nan 8.230 nan 0.000 0.430 84 H N 0.615 119.343 119.070 -0.571 0.000 2.436 84 H HA 0.025 4.581 4.556 0.000 0.000 0.294 84 H C -0.094 175.122 175.328 -0.186 0.000 1.048 84 H CA 0.884 56.764 56.048 -0.280 0.000 1.353 84 H CB 0.649 30.399 29.762 -0.021 0.000 1.414 84 H HN 0.634 nan 8.280 nan 0.000 0.536 85 Q N 0.914 120.653 119.800 -0.101 0.000 2.907 85 Q HA 0.192 4.532 4.340 0.000 0.000 0.310 85 Q C -1.996 173.941 176.000 -0.104 0.000 0.861 85 Q CA -0.970 54.791 55.803 -0.068 0.000 0.769 85 Q CB 1.431 30.187 28.738 0.030 0.000 1.465 85 Q HN 0.103 nan 8.270 nan 0.000 0.449 86 D N -0.056 120.307 120.400 -0.062 0.000 2.384 86 D HA 0.326 4.966 4.640 0.000 0.000 0.250 86 D C 0.510 176.805 176.300 -0.008 0.000 1.029 86 D CA -0.864 53.090 54.000 -0.075 0.000 0.990 86 D CB 1.020 41.775 40.800 -0.076 0.000 1.175 86 D HN 0.474 nan 8.370 nan 0.000 0.532 87 L N 0.151 121.358 121.223 -0.025 0.000 2.056 87 L HA -0.042 4.298 4.340 0.000 0.000 0.207 87 L C 1.982 178.944 176.870 0.153 0.000 1.078 87 L CA 1.880 56.762 54.840 0.070 0.000 0.749 87 L CB -0.945 41.118 42.059 0.006 0.000 0.901 87 L HN 0.555 nan 8.230 nan 0.000 0.433 88 K N 0.490 120.940 120.400 0.083 0.000 2.020 88 K HA -0.272 4.048 4.320 0.000 0.000 0.212 88 K C 2.280 178.939 176.600 0.098 0.000 1.050 88 K CA 2.168 58.509 56.287 0.090 0.000 0.929 88 K CB -0.479 32.056 32.500 0.058 0.000 0.714 88 K HN 0.323 nan 8.250 nan 0.000 0.443 89 K N -1.164 119.289 120.400 0.088 0.000 2.209 89 K HA -0.141 4.179 4.320 0.000 0.000 0.204 89 K C 2.034 178.717 176.600 0.138 0.000 1.048 89 K CA 1.263 57.603 56.287 0.088 0.000 0.940 89 K CB -0.257 32.284 32.500 0.068 0.000 0.729 89 K HN 0.206 nan 8.250 nan 0.000 0.451 90 F N 1.136 121.100 119.950 0.024 0.000 2.163 90 F HA -0.055 4.472 4.527 0.000 0.000 0.297 90 F C 1.918 177.755 175.800 0.062 0.000 1.094 90 F CA 1.253 59.277 58.000 0.040 0.000 1.290 90 F CB -0.130 38.909 39.000 0.065 0.000 1.017 90 F HN -0.060 nan 8.300 nan 0.000 0.483 91 M N 0.190 119.819 119.600 0.047 0.000 2.082 91 M HA -0.263 4.217 4.480 0.000 0.000 0.258 91 M C 1.776 178.029 176.300 -0.079 0.000 1.069 91 M CA 1.999 57.275 55.300 -0.040 0.000 1.102 91 M CB -0.705 31.938 32.600 0.072 0.000 1.336 91 M HN 0.076 nan 8.290 nan 0.000 0.404 92 D N 0.647 121.032 120.400 -0.026 0.000 2.116 92 D HA -0.148 4.492 4.640 0.000 0.000 0.193 92 D C 1.954 178.215 176.300 -0.066 0.000 0.998 92 D CA 1.854 55.839 54.000 -0.026 0.000 0.836 92 D CB -0.369 40.435 40.800 0.007 0.000 0.951 92 D HN 0.390 nan 8.370 nan 0.000 0.449 93 A N 0.350 123.111 122.820 -0.099 0.000 2.019 93 A HA -0.102 4.218 4.320 0.000 0.000 0.219 93 A C 2.238 179.709 177.584 -0.187 0.000 1.164 93 A CA 1.394 53.357 52.037 -0.124 0.000 0.644 93 A CB -0.306 18.630 19.000 -0.107 0.000 0.805 93 A HN 0.149 nan 8.150 nan 0.000 0.449 94 S N -0.244 115.284 115.700 -0.287 0.000 2.603 94 S HA 0.270 4.740 4.470 0.000 0.000 0.220 94 S C 1.987 176.529 174.600 -0.096 0.000 0.967 94 S CA 0.525 58.600 58.200 -0.208 0.000 0.920 94 S CB -0.279 62.746 63.200 -0.292 0.000 0.773 94 S HN 0.792 nan 8.310 nan 0.000 0.529 95 A N 2.151 124.921 122.820 -0.084 0.000 1.935 95 A HA -0.246 4.074 4.320 0.000 0.000 0.224 95 A C 1.965 179.527 177.584 -0.037 0.000 1.324 95 A CA 1.861 53.868 52.037 -0.050 0.000 0.686 95 A CB -0.813 18.165 19.000 -0.037 0.000 0.837 95 A HN 0.527 nan 8.150 nan 0.000 0.481 96 L N -1.493 119.712 121.223 -0.030 0.000 2.145 96 L HA -0.081 4.260 4.340 0.000 0.000 0.201 96 L C 3.026 179.886 176.870 -0.017 0.000 1.075 96 L CA 1.554 56.381 54.840 -0.020 0.000 0.773 96 L CB -0.784 41.267 42.059 -0.013 0.000 0.936 96 L HN 0.666 nan 8.230 nan 0.000 0.451 97 T N -1.840 112.712 114.554 -0.004 0.000 2.788 97 T HA 0.059 4.409 4.350 0.000 0.000 0.268 97 T C 1.146 175.828 174.700 -0.030 0.000 1.044 97 T CA 0.538 62.640 62.100 0.003 0.000 1.139 97 T CB -0.739 68.178 68.868 0.083 0.000 0.867 97 T HN 0.495 nan 8.240 nan 0.000 0.454 98 G N 1.113 109.894 108.800 -0.032 0.000 2.785 98 G HA2 -0.111 3.849 3.960 0.000 0.000 0.685 98 G HA3 -0.111 3.849 3.960 0.000 0.000 0.685 98 G C -0.558 174.306 174.900 -0.059 0.000 1.480 98 G CA -0.523 44.551 45.100 -0.044 0.000 0.915 98 G HN 0.702 nan 8.290 nan 0.000 0.576 99 I N 2.607 123.160 120.570 -0.029 0.000 2.371 99 I HA 0.276 4.446 4.170 0.000 0.000 0.290 99 I C -1.562 174.515 176.117 -0.066 0.000 1.028 99 I CA -1.847 59.453 61.300 -0.001 0.000 1.345 99 I CB 1.365 39.452 38.000 0.144 0.000 1.407 99 I HN 0.267 nan 8.210 nan 0.000 0.501 100 P HA 0.012 nan 4.420 nan 0.000 0.268 100 P C 0.979 178.248 177.300 -0.051 0.000 1.204 100 P CA -0.267 62.751 63.100 -0.137 0.000 0.768 100 P CB 0.870 32.447 31.700 -0.204 0.000 0.842 101 L N 4.821 126.035 121.223 -0.016 0.000 2.034 101 L HA -0.185 4.155 4.340 0.000 0.000 0.217 101 L C -0.785 176.088 176.870 0.004 0.000 1.077 101 L CA 2.772 57.633 54.840 0.035 0.000 0.769 101 L CB -1.790 40.292 42.059 0.038 0.000 0.890 101 L HN 0.358 nan 8.230 nan 0.000 0.435 102 P HA -0.138 nan 4.420 nan 0.000 0.221 102 P C 1.725 178.965 177.300 -0.101 0.000 1.150 102 P CA 0.841 63.893 63.100 -0.080 0.000 0.800 102 P CB 0.068 31.720 31.700 -0.081 0.000 0.787 103 L N -0.874 120.274 121.223 -0.124 0.000 2.072 103 L HA -0.033 4.308 4.340 0.000 0.000 0.205 103 L C 2.232 178.925 176.870 -0.294 0.000 1.079 103 L CA 1.442 56.110 54.840 -0.285 0.000 0.752 103 L CB -1.044 40.876 42.059 -0.230 0.000 0.906 103 L HN -0.158 nan 8.230 nan 0.000 0.436 104 I N -0.610 119.942 120.570 -0.029 0.000 2.208 104 I HA -0.374 3.796 4.170 0.000 0.000 0.245 104 I C 2.528 178.779 176.117 0.223 0.000 1.097 104 I CA 1.541 62.937 61.300 0.160 0.000 1.363 104 I CB -0.379 37.786 38.000 0.276 0.000 1.051 104 I HN 0.255 nan 8.210 nan 0.000 0.413 105 K N 0.358 120.862 120.400 0.173 0.000 2.026 105 K HA -0.205 4.115 4.320 0.000 0.000 0.208 105 K C 2.407 179.167 176.600 0.266 0.000 1.048 105 K CA 1.760 58.166 56.287 0.199 0.000 0.929 105 K CB -0.110 32.324 32.500 -0.109 0.000 0.713 105 K HN 0.198 nan 8.250 nan 0.000 0.439 106 S N -0.462 115.299 115.700 0.101 0.000 2.355 106 S HA -0.153 4.317 4.470 0.000 0.000 0.222 106 S C 1.957 176.730 174.600 0.289 0.000 1.031 106 S CA 0.956 59.232 58.200 0.127 0.000 0.993 106 S CB -0.392 62.808 63.200 0.000 0.000 0.859 106 S HN 0.347 nan 8.310 nan 0.000 0.453 107 Y N 1.247 121.622 120.300 0.126 0.000 2.181 107 Y HA 0.005 4.555 4.550 0.000 0.000 0.288 107 Y C 2.362 178.318 175.900 0.094 0.000 1.146 107 Y CA 0.572 58.725 58.100 0.088 0.000 1.164 107 Y CB -1.332 37.176 38.460 0.081 0.000 0.982 107 Y HN 0.315 nan 8.280 nan 0.000 0.515 108 L N -0.857 120.562 121.223 0.327 0.000 2.046 108 L HA -0.197 4.143 4.340 0.000 0.000 0.208 108 L C 2.276 179.234 176.870 0.146 0.000 1.077 108 L CA 1.446 56.413 54.840 0.213 0.000 0.747 108 L CB -1.139 40.996 42.059 0.127 0.000 0.896 108 L HN 0.115 nan 8.230 nan 0.000 0.432 109 F N 0.316 120.247 119.950 -0.031 0.000 2.069 109 F HA -0.298 4.229 4.527 0.000 0.000 0.298 109 F C 2.544 178.201 175.800 -0.238 0.000 1.113 109 F CA 2.176 59.876 58.000 -0.501 0.000 1.214 109 F CB -0.461 38.210 39.000 -0.548 0.000 0.978 109 F HN 0.210 nan 8.300 nan 0.000 0.474 110 Q N 0.127 119.938 119.800 0.019 0.000 2.061 110 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 110 Q C 2.361 178.303 176.000 -0.097 0.000 0.984 110 Q CA 2.171 57.958 55.803 -0.028 0.000 0.846 110 Q CB -0.473 28.317 28.738 0.086 0.000 0.902 110 Q HN 0.488 nan 8.270 nan 0.000 0.421 111 L N 0.210 121.392 121.223 -0.068 0.000 2.042 111 L HA -0.237 4.103 4.340 0.000 0.000 0.210 111 L C 2.327 179.107 176.870 -0.150 0.000 1.076 111 L CA 1.006 55.786 54.840 -0.101 0.000 0.749 111 L CB -0.454 41.568 42.059 -0.063 0.000 0.893 111 L HN 0.257 nan 8.230 nan 0.000 0.432 112 L N -0.898 120.212 121.223 -0.187 0.000 2.083 112 L HA -0.236 4.104 4.340 0.000 0.000 0.209 112 L C 2.733 179.443 176.870 -0.266 0.000 1.083 112 L CA 1.232 55.941 54.840 -0.219 0.000 0.752 112 L CB -0.506 41.407 42.059 -0.244 0.000 0.899 112 L HN 0.310 nan 8.230 nan 0.000 0.433 113 Q N -0.333 119.259 119.800 -0.347 0.000 2.061 113 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 113 Q C 2.326 178.151 176.000 -0.293 0.000 0.984 113 Q CA 1.669 57.319 55.803 -0.256 0.000 0.846 113 Q CB -0.504 28.133 28.738 -0.169 0.000 0.902 113 Q HN 0.636 nan 8.270 nan 0.000 0.421 114 G N 0.702 109.334 108.800 -0.281 0.000 2.402 114 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 114 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 114 G C 1.342 176.109 174.900 -0.222 0.000 1.162 114 G CA 0.453 45.336 45.100 -0.361 0.000 0.777 114 G HN 0.177 nan 8.290 nan 0.000 0.539 115 L N 1.453 122.550 121.223 -0.210 0.000 2.017 115 L HA 0.149 4.489 4.340 0.000 0.000 0.208 115 L C 3.175 179.848 176.870 -0.328 0.000 1.073 115 L CA 1.945 56.607 54.840 -0.296 0.000 0.745 115 L CB -0.964 40.910 42.059 -0.310 0.000 0.894 115 L HN 0.262 nan 8.230 nan 0.000 0.432 116 A N -1.061 121.652 122.820 -0.177 0.000 1.892 116 A HA -0.332 3.988 4.320 0.000 0.000 0.218 116 A C 2.339 179.946 177.584 0.038 0.000 1.188 116 A CA 2.219 54.230 52.037 -0.043 0.000 0.631 116 A CB -1.288 17.694 19.000 -0.031 0.000 0.822 116 A HN 0.497 nan 8.150 nan 0.000 0.447 117 F N 0.276 120.128 119.950 -0.163 0.000 2.134 117 F HA -0.252 4.275 4.527 0.000 0.000 0.299 117 F C 2.578 178.405 175.800 0.045 0.000 1.097 117 F CA 1.773 59.716 58.000 -0.095 0.000 1.264 117 F CB -0.457 38.291 39.000 -0.420 0.000 1.001 117 F HN 0.333 nan 8.300 nan 0.000 0.479 118 C N -0.070 119.341 119.300 0.184 0.000 2.413 118 C HA -0.228 4.232 4.460 0.000 0.000 0.277 118 C C 2.702 177.875 174.990 0.305 0.000 1.228 118 C CA 1.274 60.431 59.018 0.231 0.000 1.731 118 C CB -1.584 26.298 27.740 0.237 0.000 2.042 118 C HN 0.507 nan 8.230 nan 0.000 0.468 119 H N 0.281 119.488 119.070 0.228 0.000 2.353 119 H HA -0.107 4.449 4.556 0.000 0.000 0.298 119 H C 2.521 177.958 175.328 0.181 0.000 1.103 119 H CA 1.798 58.019 56.048 0.289 0.000 1.293 119 H CB -0.908 28.981 29.762 0.212 0.000 1.372 119 H HN 0.355 nan 8.280 nan 0.000 0.501 120 S N -0.241 115.573 115.700 0.190 0.000 2.442 120 S HA -0.131 4.339 4.470 0.000 0.000 0.236 120 S C 0.632 175.065 174.600 -0.279 0.000 1.007 120 S CA 0.857 59.035 58.200 -0.037 0.000 0.965 120 S CB -0.140 62.999 63.200 -0.103 0.000 0.773 120 S HN 0.556 nan 8.310 nan 0.000 0.504 121 H N 0.147 119.102 119.070 -0.192 0.000 2.475 121 H HA 0.299 4.855 4.556 0.000 0.000 0.276 121 H C 0.394 175.595 175.328 -0.212 0.000 1.126 121 H CA -0.126 55.787 56.048 -0.226 0.000 1.023 121 H CB 0.109 29.708 29.762 -0.271 0.000 1.669 121 H HN 0.254 nan 8.280 nan 0.000 0.573 122 R N -1.542 118.798 120.500 -0.266 0.000 3.502 122 R HA -0.153 4.187 4.340 0.000 0.000 0.266 122 R C -1.500 174.502 176.300 -0.497 0.000 1.077 122 R CA 0.557 56.131 56.100 -0.877 0.000 0.718 122 R CB -3.250 26.481 30.300 -0.949 0.000 1.120 122 R HN 0.121 nan 8.270 nan 0.000 0.457 123 V N 1.047 121.061 119.914 0.168 0.000 2.459 123 V HA 0.514 4.635 4.120 0.000 0.000 0.295 123 V C 0.563 177.028 176.094 0.619 0.000 1.029 123 V CA -0.872 61.651 62.300 0.371 0.000 0.874 123 V CB 1.848 33.863 31.823 0.320 0.000 0.985 123 V HN 0.305 nan 8.190 nan 0.000 0.438 124 L N 3.854 125.373 121.223 0.493 0.000 2.317 124 L HA 0.488 4.828 4.340 0.000 0.000 0.281 124 L C 1.213 178.231 176.870 0.245 0.000 1.024 124 L CA -0.619 54.441 54.840 0.367 0.000 0.810 124 L CB 1.434 43.626 42.059 0.221 0.000 1.240 124 L HN 0.758 nan 8.230 nan 0.000 0.427 125 H N 4.220 123.353 119.070 0.106 0.000 2.329 125 H HA 0.060 4.616 4.556 0.000 0.000 0.306 125 H C 0.627 175.906 175.328 -0.081 0.000 1.062 125 H CA 1.162 57.139 56.048 -0.118 0.000 1.364 125 H CB 0.583 30.186 29.762 -0.266 0.000 1.409 125 H HN 0.606 nan 8.280 nan 0.000 0.519 126 R N -0.016 120.577 120.500 0.155 0.000 3.951 126 R HA -0.188 4.153 4.340 0.000 0.000 0.352 126 R C -0.676 175.671 176.300 0.080 0.000 1.178 126 R CA 1.053 57.205 56.100 0.087 0.000 0.949 126 R CB -1.669 28.657 30.300 0.042 0.000 1.452 126 R HN 0.339 nan 8.270 nan 0.000 0.540 127 D N -0.010 120.539 120.400 0.249 0.000 3.279 127 D HA 0.189 4.829 4.640 0.000 0.000 0.336 127 D C -0.586 175.802 176.300 0.147 0.000 1.512 127 D CA -0.225 53.867 54.000 0.154 0.000 0.754 127 D CB 0.373 41.186 40.800 0.023 0.000 1.278 127 D HN 0.116 nan 8.370 nan 0.000 0.553 128 L N 1.964 123.199 121.223 0.019 0.000 2.477 128 L HA 0.276 4.616 4.340 0.000 0.000 0.272 128 L C 0.472 177.144 176.870 -0.331 0.000 1.157 128 L CA 0.498 55.196 54.840 -0.236 0.000 0.889 128 L CB 0.140 42.055 42.059 -0.240 0.000 1.158 128 L HN 0.108 nan 8.230 nan 0.000 0.473 129 K N 2.326 122.474 120.400 -0.420 0.000 2.597 129 K HA 0.428 4.749 4.320 0.000 0.000 0.282 129 K C -2.810 173.558 176.600 -0.387 0.000 0.975 129 K CA -1.541 54.311 56.287 -0.726 0.000 0.867 129 K CB 1.370 33.515 32.500 -0.591 0.000 1.465 129 K HN -0.137 nan 8.250 nan 0.000 0.417 130 P HA -0.204 nan 4.420 nan 0.000 0.216 130 P C 0.588 177.830 177.300 -0.098 0.000 1.150 130 P CA 1.394 64.422 63.100 -0.119 0.000 0.843 130 P CB 0.138 31.838 31.700 -0.000 0.000 0.787 131 Q N -0.988 118.757 119.800 -0.090 0.000 2.234 131 Q HA -0.115 4.225 4.340 0.000 0.000 0.206 131 Q C 1.160 177.096 176.000 -0.107 0.000 0.980 131 Q CA 1.263 57.018 55.803 -0.080 0.000 0.869 131 Q CB -1.198 27.498 28.738 -0.070 0.000 0.912 131 Q HN 0.326 nan 8.270 nan 0.000 0.436 132 N N -0.507 118.116 118.700 -0.129 0.000 2.230 132 N HA 0.159 4.899 4.740 0.000 0.000 0.202 132 N C -0.742 174.677 175.510 -0.152 0.000 1.119 132 N CA 0.111 53.086 53.050 -0.124 0.000 0.851 132 N CB 0.659 39.093 38.487 -0.089 0.000 0.990 132 N HN 0.214 nan 8.380 nan 0.000 0.497 133 L N 1.438 122.562 121.223 -0.166 0.000 2.294 133 L HA 0.476 4.816 4.340 0.000 0.000 0.283 133 L C -0.474 176.278 176.870 -0.196 0.000 1.015 133 L CA -0.435 54.294 54.840 -0.186 0.000 0.831 133 L CB 1.399 43.343 42.059 -0.192 0.000 1.217 133 L HN -0.241 nan 8.230 nan 0.000 0.420 134 L N 5.083 126.181 121.223 -0.208 0.000 2.325 134 L HA 0.647 4.987 4.340 0.000 0.000 0.278 134 L C -0.117 176.595 176.870 -0.263 0.000 1.023 134 L CA -0.768 53.939 54.840 -0.222 0.000 0.811 134 L CB 2.001 43.927 42.059 -0.222 0.000 1.249 134 L HN 0.556 nan 8.230 nan 0.000 0.431 135 I N -0.288 120.123 120.570 -0.266 0.000 2.603 135 I HA 0.618 4.788 4.170 0.000 0.000 0.300 135 I C -0.707 175.315 176.117 -0.159 0.000 1.017 135 I CA -0.683 60.441 61.300 -0.293 0.000 1.098 135 I CB 1.992 39.737 38.000 -0.424 0.000 1.279 135 I HN 0.620 nan 8.210 nan 0.000 0.437 136 N N 1.190 119.825 118.700 -0.108 0.000 2.741 136 N HA 0.368 5.109 4.740 0.000 0.000 0.310 136 N C 0.512 175.946 175.510 -0.126 0.000 1.295 136 N CA -0.189 52.859 53.050 -0.003 0.000 0.893 136 N CB 0.689 39.224 38.487 0.080 0.000 1.247 136 N HN 0.727 nan 8.380 nan 0.000 0.596 137 T N -3.978 110.426 114.554 -0.249 0.000 3.148 137 T HA 0.147 4.497 4.350 0.000 0.000 0.253 137 T C 0.316 174.952 174.700 -0.107 0.000 1.134 137 T CA 0.449 62.403 62.100 -0.242 0.000 1.051 137 T CB -0.212 68.444 68.868 -0.354 0.000 0.959 137 T HN 0.461 nan 8.240 nan 0.000 0.525 138 E N 0.699 120.865 120.200 -0.058 0.000 2.481 138 E HA 0.284 4.634 4.350 0.000 0.000 0.198 138 E C 1.577 178.180 176.600 0.006 0.000 1.027 138 E CA 0.564 56.952 56.400 -0.019 0.000 0.900 138 E CB 0.553 30.250 29.700 -0.004 0.000 0.993 138 E HN 0.689 nan 8.360 nan 0.000 0.482 139 G N 1.003 109.817 108.800 0.022 0.000 2.192 139 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 139 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 139 G C 0.491 175.479 174.900 0.147 0.000 0.999 139 G CA -0.053 45.106 45.100 0.098 0.000 0.659 139 G HN 0.438 nan 8.290 nan 0.000 0.503 140 A N 0.110 122.955 122.820 0.041 0.000 2.388 140 A HA 0.752 5.072 4.320 0.000 0.000 0.257 140 A C 0.110 177.612 177.584 -0.137 0.000 1.095 140 A CA 0.377 52.409 52.037 -0.008 0.000 0.791 140 A CB 0.650 19.632 19.000 -0.030 0.000 1.029 140 A HN 1.365 nan 8.150 nan 0.000 0.489 141 I N 1.082 121.531 120.570 -0.202 0.000 2.603 141 I HA 0.614 4.784 4.170 0.000 0.000 0.300 141 I C -0.603 175.400 176.117 -0.190 0.000 1.017 141 I CA -0.639 60.447 61.300 -0.358 0.000 1.098 141 I CB 1.632 39.223 38.000 -0.681 0.000 1.279 141 I HN 0.690 nan 8.210 nan 0.000 0.437 142 K N 7.153 127.445 120.400 -0.180 0.000 2.498 142 K HA 0.486 4.807 4.320 0.000 0.000 0.254 142 K C -1.535 175.009 176.600 -0.094 0.000 0.933 142 K CA -0.783 55.442 56.287 -0.103 0.000 0.806 142 K CB 2.330 34.783 32.500 -0.078 0.000 1.301 142 K HN 0.508 nan 8.250 nan 0.000 0.432 143 L N 2.479 123.683 121.223 -0.032 0.000 2.410 143 L HA 0.424 4.764 4.340 0.000 0.000 0.273 143 L C 0.235 177.209 176.870 0.174 0.000 1.144 143 L CA -0.093 54.744 54.840 -0.005 0.000 0.863 143 L CB 0.633 42.719 42.059 0.045 0.000 1.140 143 L HN 0.770 nan 8.230 nan 0.000 0.463 144 A N 2.366 125.245 122.820 0.099 0.000 2.483 144 A HA 0.582 4.902 4.320 0.000 0.000 0.286 144 A C -0.568 177.135 177.584 0.197 0.000 1.207 144 A CA -0.432 51.703 52.037 0.163 0.000 0.764 144 A CB 1.206 20.155 19.000 -0.085 0.000 1.341 144 A HN 0.704 nan 8.150 nan 0.000 0.428 145 D N -1.689 118.786 120.400 0.124 0.000 3.620 145 D HA -0.147 4.493 4.640 0.000 0.000 0.237 145 D C -0.850 175.459 176.300 0.015 0.000 1.111 145 D CA 0.691 54.724 54.000 0.054 0.000 1.070 145 D CB -1.109 39.668 40.800 -0.038 0.000 0.891 145 D HN 0.417 nan 8.370 nan 0.000 0.412 146 F N 0.296 120.235 119.950 -0.017 0.000 2.668 146 F HA 0.374 4.901 4.527 0.000 0.000 0.297 146 F C 2.124 177.911 175.800 -0.022 0.000 1.124 146 F CA 0.249 58.194 58.000 -0.090 0.000 1.353 146 F CB 0.644 39.661 39.000 0.028 0.000 0.992 146 F HN 0.352 nan 8.300 nan 0.000 0.524 147 G N -0.515 108.373 108.800 0.146 0.000 2.484 147 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 147 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 147 G C 1.431 176.365 174.900 0.057 0.000 1.130 147 G CA 0.423 45.660 45.100 0.229 0.000 0.784 147 G HN 0.339 nan 8.290 nan 0.000 0.543 148 L N 0.721 121.911 121.223 -0.055 0.000 2.607 148 L HA 0.514 4.854 4.340 0.000 0.000 0.228 148 L C 1.756 178.567 176.870 -0.098 0.000 1.123 148 L CA -0.028 54.766 54.840 -0.075 0.000 0.890 148 L CB 0.122 42.128 42.059 -0.088 0.000 1.103 148 L HN 0.198 nan 8.230 nan 0.000 0.468 149 A N 0.544 123.288 122.820 -0.126 0.000 2.366 149 A HA 0.558 4.878 4.320 0.000 0.000 0.250 149 A C 0.290 177.889 177.584 0.024 0.000 1.099 149 A CA -0.066 51.932 52.037 -0.066 0.000 0.794 149 A CB 0.289 19.318 19.000 0.048 0.000 1.056 149 A HN 0.432 nan 8.150 nan 0.000 0.499 150 R N -1.127 119.409 120.500 0.060 0.000 2.692 150 R HA 0.637 4.978 4.340 0.000 0.000 0.269 150 R C -0.954 175.374 176.300 0.046 0.000 1.030 150 R CA -0.040 56.070 56.100 0.017 0.000 0.882 150 R CB 1.033 31.281 30.300 -0.087 0.000 1.250 150 R HN 1.184 nan 8.270 nan 0.000 0.465 151 A N 2.592 125.403 122.820 -0.014 0.000 2.354 151 A HA 0.534 4.855 4.320 0.000 0.000 0.281 151 A C -0.445 177.100 177.584 -0.065 0.000 1.174 151 A CA -0.583 51.430 52.037 -0.039 0.000 0.828 151 A CB -0.418 18.550 19.000 -0.053 0.000 1.099 151 A HN 0.563 nan 8.150 nan 0.000 0.516 152 F N 1.703 121.588 119.950 -0.109 0.000 2.518 152 F HA 0.904 5.431 4.527 0.000 0.000 0.338 152 F C 0.531 176.353 175.800 0.037 0.000 1.065 152 F CA -0.805 57.142 58.000 -0.088 0.000 1.012 152 F CB 0.761 39.745 39.000 -0.026 0.000 1.297 152 F HN 0.627 nan 8.300 nan 0.000 0.489 153 G N -0.472 108.543 108.800 0.358 0.000 2.600 153 G HA2 0.599 4.559 3.960 0.000 0.000 0.303 153 G HA3 0.599 4.559 3.960 0.000 0.000 0.303 153 G C -2.094 172.949 174.900 0.240 0.000 1.253 153 G CA -1.084 44.111 45.100 0.159 0.000 0.974 153 G HN 0.657 nan 8.290 nan 0.000 0.483 154 V N 2.612 122.588 119.914 0.104 0.000 2.378 154 V HA 0.426 4.546 4.120 0.000 0.000 0.288 154 V C -1.406 174.703 176.094 0.025 0.000 1.016 154 V CA -0.967 61.389 62.300 0.093 0.000 0.840 154 V CB 1.100 32.958 31.823 0.058 0.000 0.994 154 V HN 0.802 nan 8.190 nan 0.000 0.431 155 P HA 0.438 nan 4.420 nan 0.000 0.276 155 P C -0.216 177.054 177.300 -0.050 0.000 1.261 155 P CA -0.285 62.788 63.100 -0.045 0.000 0.800 155 P CB 1.107 32.722 31.700 -0.141 0.000 1.066 156 V N -0.917 118.943 119.914 -0.090 0.000 3.237 156 V HA 0.389 4.509 4.120 0.000 0.000 0.305 156 V C 0.670 176.556 176.094 -0.346 0.000 1.096 156 V CA -0.419 61.831 62.300 -0.082 0.000 1.130 156 V CB -0.097 31.657 31.823 -0.115 0.000 1.048 156 V HN 0.900 nan 8.190 nan 0.000 0.484 157 R N 0.594 120.817 120.500 -0.462 0.000 3.029 157 R HA 0.609 4.949 4.340 0.000 0.000 0.239 157 R C -0.315 175.596 176.300 -0.649 0.000 1.351 157 R CA -0.687 55.184 56.100 -0.382 0.000 1.052 157 R CB 0.461 30.675 30.300 -0.144 0.000 1.354 157 R HN 0.591 nan 8.270 nan 0.000 0.499 158 T N 1.535 115.950 114.554 -0.231 0.000 2.853 158 T HA 0.161 4.511 4.350 0.000 0.000 0.298 158 T C -0.912 173.582 174.700 -0.344 0.000 0.978 158 T CA 0.484 62.426 62.100 -0.264 0.000 1.152 158 T CB -0.190 68.620 68.868 -0.097 0.000 0.914 158 T HN 0.238 nan 8.240 nan 0.000 0.539 162 E N 2.652 122.813 120.200 -0.065 0.000 1.795 162 E HA 0.399 4.749 4.350 0.000 0.000 0.261 162 E C -0.788 175.738 176.600 -0.123 0.000 1.238 162 E CA 0.126 56.448 56.400 -0.130 0.000 1.001 162 E CB 1.091 30.795 29.700 0.007 0.000 1.065 162 E HN 0.120 nan 8.360 nan 0.000 0.418 163 V N 2.336 122.124 119.914 -0.210 0.000 2.932 163 V HA 0.364 4.484 4.120 0.000 0.000 0.307 163 V C -1.005 175.011 176.094 -0.130 0.000 1.147 163 V CA -0.985 61.228 62.300 -0.144 0.000 0.951 163 V CB 2.240 33.983 31.823 -0.134 0.000 1.031 163 V HN 0.386 nan 8.190 nan 0.000 0.426 164 V N 3.145 123.027 119.914 -0.053 0.000 3.456 164 V HA -0.161 3.959 4.120 0.000 0.000 0.495 164 V C 0.258 176.374 176.094 0.037 0.000 0.682 164 V CA 0.520 62.829 62.300 0.014 0.000 2.042 164 V CB -1.182 30.658 31.823 0.029 0.000 2.479 164 V HN 1.072 nan 8.190 nan 0.000 0.506 165 T N 6.532 121.139 114.554 0.089 0.000 2.905 165 T HA 0.150 4.500 4.350 0.000 0.000 0.299 165 T C 1.175 175.948 174.700 0.121 0.000 1.024 165 T CA 0.465 62.615 62.100 0.083 0.000 1.151 165 T CB 0.637 69.586 68.868 0.135 0.000 0.987 165 T HN 0.894 nan 8.240 nan 0.000 0.535 166 L N 3.817 125.058 121.223 0.029 0.000 2.095 166 L HA -0.207 4.133 4.340 0.000 0.000 0.229 166 L C 1.882 178.867 176.870 0.191 0.000 1.097 166 L CA 2.175 57.057 54.840 0.070 0.000 0.813 166 L CB -0.798 41.289 42.059 0.046 0.000 0.907 166 L HN 0.798 nan 8.230 nan 0.000 0.445 167 W N -1.508 119.723 121.300 -0.114 0.000 2.421 167 W HA -0.150 4.511 4.660 0.000 0.000 0.270 167 W C 2.018 178.284 176.519 -0.423 0.000 1.233 167 W CA 0.823 57.958 57.345 -0.350 0.000 1.226 167 W CB -0.966 28.091 29.460 -0.672 0.000 1.121 167 W HN 0.328 nan 8.180 nan 0.000 0.579 168 Y N -0.914 119.617 120.300 0.384 0.000 2.531 168 Y HA 0.244 4.794 4.550 0.000 0.000 0.249 168 Y C 1.159 177.289 175.900 0.384 0.000 1.168 168 Y CA -0.697 57.618 58.100 0.359 0.000 1.226 168 Y CB -0.372 38.228 38.460 0.233 0.000 1.177 168 Y HN -0.319 nan 8.280 nan 0.000 0.527 169 R N 1.917 122.610 120.500 0.323 0.000 2.267 169 R HA 0.577 4.918 4.340 0.000 0.000 0.319 169 R C 0.158 176.374 176.300 -0.139 0.000 1.067 169 R CA -0.233 55.930 56.100 0.105 0.000 0.936 169 R CB 0.420 30.726 30.300 0.009 0.000 1.006 169 R HN 0.191 nan 8.270 nan 0.000 0.452 170 A N 6.320 128.898 122.820 -0.403 0.000 2.466 170 A HA 0.213 4.534 4.320 0.000 0.000 0.238 170 A C -1.547 175.604 177.584 -0.721 0.000 1.074 170 A CA -1.280 50.088 52.037 -1.115 0.000 0.774 170 A CB 0.073 18.721 19.000 -0.586 0.000 1.015 170 A HN 0.785 nan 8.150 nan 0.000 0.498 171 P HA -0.206 nan 4.420 nan 0.000 0.217 171 P C 1.065 178.437 177.300 0.120 0.000 1.150 171 P CA 1.636 64.613 63.100 -0.204 0.000 0.832 171 P CB -0.011 31.707 31.700 0.031 0.000 0.787 172 E N 0.469 120.748 120.200 0.131 0.000 2.204 172 E HA -0.127 4.223 4.350 0.000 0.000 0.194 172 E C 2.062 178.770 176.600 0.181 0.000 0.989 172 E CA 0.965 57.554 56.400 0.315 0.000 0.824 172 E CB -1.065 28.833 29.700 0.330 0.000 0.756 172 E HN 0.312 nan 8.360 nan 0.000 0.477 173 I N 1.009 121.599 120.570 0.032 0.000 2.277 173 I HA -0.189 3.981 4.170 0.000 0.000 0.243 173 I C 2.668 178.858 176.117 0.121 0.000 1.094 173 I CA 0.559 61.871 61.300 0.020 0.000 1.393 173 I CB -0.296 37.573 38.000 -0.219 0.000 1.078 173 I HN -0.021 nan 8.210 nan 0.000 0.417 174 L N 0.494 121.735 121.223 0.029 0.000 2.089 174 L HA -0.230 4.110 4.340 0.000 0.000 0.213 174 L C 2.077 179.029 176.870 0.137 0.000 1.079 174 L CA 1.474 56.347 54.840 0.056 0.000 0.758 174 L CB -0.536 41.495 42.059 -0.046 0.000 0.891 174 L HN 0.301 nan 8.230 nan 0.000 0.433 175 L N -0.381 120.946 121.223 0.174 0.000 2.629 175 L HA 0.205 4.545 4.340 0.000 0.000 0.230 175 L C 1.305 178.251 176.870 0.127 0.000 1.151 175 L CA 0.282 55.234 54.840 0.186 0.000 0.924 175 L CB -0.306 41.882 42.059 0.215 0.000 1.137 175 L HN 0.436 nan 8.230 nan 0.000 0.457 176 G N -0.058 108.827 108.800 0.141 0.000 2.198 176 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 176 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 176 G C 0.390 175.319 174.900 0.049 0.000 1.025 176 G CA 0.187 45.318 45.100 0.052 0.000 0.769 176 G HN 0.405 nan 8.290 nan 0.000 0.507 177 C N 0.743 120.111 119.300 0.113 0.000 2.611 177 C HA 0.410 4.870 4.460 0.000 0.000 0.416 177 C C 2.297 177.312 174.990 0.042 0.000 1.366 177 C CA 0.659 59.725 59.018 0.080 0.000 1.761 177 C CB 0.197 28.044 27.740 0.177 0.000 2.619 177 C HN 0.713 nan 8.230 nan 0.000 0.606 178 K N 3.161 123.472 120.400 -0.147 0.000 2.366 178 K HA -0.025 4.295 4.320 0.000 0.000 0.198 178 K C -0.640 175.773 176.600 -0.311 0.000 1.044 178 K CA 0.984 57.096 56.287 -0.291 0.000 0.973 178 K CB -0.012 32.188 32.500 -0.500 0.000 0.767 178 K HN 0.697 nan 8.250 nan 0.000 0.475 179 Y N 1.160 121.459 120.300 -0.001 0.000 2.341 179 Y HA 0.306 4.856 4.550 0.000 0.000 0.338 179 Y C -0.490 175.448 175.900 0.063 0.000 0.965 179 Y CA -2.144 55.910 58.100 -0.077 0.000 1.108 179 Y CB 1.003 39.428 38.460 -0.059 0.000 1.180 179 Y HN 0.074 nan 8.280 nan 0.000 0.458 180 Y N -0.661 119.741 120.300 0.170 0.000 2.605 180 Y HA 0.900 5.450 4.550 0.000 0.000 0.343 180 Y C -0.486 175.447 175.900 0.055 0.000 1.036 180 Y CA -1.295 56.874 58.100 0.116 0.000 1.065 180 Y CB 1.837 40.364 38.460 0.111 0.000 1.288 180 Y HN 0.458 nan 8.280 nan 0.000 0.481 181 S N -0.984 114.846 115.700 0.215 0.000 3.144 181 S HA 0.296 4.766 4.470 0.000 0.000 0.325 181 S C 0.851 175.374 174.600 -0.129 0.000 1.161 181 S CA -0.117 58.040 58.200 -0.072 0.000 0.920 181 S CB 0.601 63.720 63.200 -0.134 0.000 1.340 181 S HN 1.026 nan 8.310 nan 0.000 0.681 182 T N 0.664 114.972 114.554 -0.411 0.000 2.803 182 T HA -0.057 4.293 4.350 0.000 0.000 0.269 182 T C 1.748 176.349 174.700 -0.164 0.000 1.052 182 T CA 1.575 63.317 62.100 -0.596 0.000 1.136 182 T CB -0.883 67.400 68.868 -0.976 0.000 0.864 182 T HN 0.685 nan 8.240 nan 0.000 0.467 183 A N 1.881 124.671 122.820 -0.049 0.000 2.024 183 A HA 0.050 4.370 4.320 0.000 0.000 0.220 183 A C 2.714 180.385 177.584 0.145 0.000 1.164 183 A CA 1.698 53.778 52.037 0.071 0.000 0.643 183 A CB -1.136 17.902 19.000 0.063 0.000 0.806 183 A HN 0.830 nan 8.150 nan 0.000 0.451 184 V N -1.937 118.049 119.914 0.120 0.000 2.407 184 V HA -0.218 3.902 4.120 0.000 0.000 0.248 184 V C 1.722 177.941 176.094 0.208 0.000 1.055 184 V CA 2.480 64.856 62.300 0.128 0.000 1.049 184 V CB -0.832 30.997 31.823 0.011 0.000 0.662 184 V HN 0.390 nan 8.190 nan 0.000 0.455 185 D N 0.391 120.923 120.400 0.219 0.000 2.178 185 D HA -0.038 4.602 4.640 0.000 0.000 0.202 185 D C 2.181 178.612 176.300 0.219 0.000 0.974 185 D CA 1.295 55.435 54.000 0.233 0.000 0.841 185 D CB -0.087 40.905 40.800 0.321 0.000 0.953 185 D HN 0.422 nan 8.370 nan 0.000 0.478 186 I N 0.266 120.986 120.570 0.249 0.000 2.202 186 I HA -0.216 3.954 4.170 0.000 0.000 0.242 186 I C 2.393 178.638 176.117 0.214 0.000 1.091 186 I CA 0.693 62.115 61.300 0.203 0.000 1.368 186 I CB -0.997 37.117 38.000 0.190 0.000 1.058 186 I HN 0.278 nan 8.210 nan 0.000 0.410 187 W N 2.250 123.607 121.300 0.095 0.000 2.301 187 W HA -0.324 4.337 4.660 0.000 0.000 0.325 187 W C 2.678 179.290 176.519 0.156 0.000 1.250 187 W CA 2.399 59.809 57.345 0.109 0.000 1.261 187 W CB -0.460 29.052 29.460 0.086 0.000 1.157 187 W HN 0.121 nan 8.180 nan 0.000 0.473 188 S N 1.262 117.199 115.700 0.395 0.000 2.372 188 S HA -0.265 4.205 4.470 0.000 0.000 0.227 188 S C 1.944 176.635 174.600 0.150 0.000 1.044 188 S CA 1.913 60.295 58.200 0.303 0.000 1.050 188 S CB -0.990 62.346 63.200 0.227 0.000 0.901 188 S HN 0.297 nan 8.310 nan 0.000 0.447 189 L N 0.798 122.079 121.223 0.095 0.000 2.046 189 L HA -0.113 4.227 4.340 0.000 0.000 0.208 189 L C 2.810 179.731 176.870 0.085 0.000 1.077 189 L CA 1.369 56.245 54.840 0.059 0.000 0.747 189 L CB -1.392 40.688 42.059 0.036 0.000 0.896 189 L HN 0.474 nan 8.230 nan 0.000 0.432 190 G N -0.652 108.172 108.800 0.040 0.000 2.476 190 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 190 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 190 G C 1.654 176.530 174.900 -0.040 0.000 1.164 190 G CA 1.083 46.184 45.100 0.002 0.000 0.768 190 G HN 0.411 nan 8.290 nan 0.000 0.560 191 C N 0.168 119.410 119.300 -0.097 0.000 2.413 191 C HA 0.019 4.480 4.460 0.000 0.000 0.276 191 C C 2.858 177.893 174.990 0.075 0.000 1.248 191 C CA 0.648 59.633 59.018 -0.056 0.000 1.742 191 C CB -0.957 26.862 27.740 0.132 0.000 2.017 191 C HN 0.486 nan 8.230 nan 0.000 0.481 192 I N -0.200 120.470 120.570 0.167 0.000 2.439 192 I HA -0.155 4.015 4.170 0.000 0.000 0.251 192 I C 2.366 178.603 176.117 0.199 0.000 1.139 192 I CA 1.124 62.525 61.300 0.168 0.000 1.438 192 I CB -0.475 37.571 38.000 0.076 0.000 1.085 192 I HN 0.262 nan 8.210 nan 0.000 0.427 193 F N 2.254 122.203 119.950 -0.001 0.000 2.075 193 F HA -0.214 4.313 4.527 0.000 0.000 0.297 193 F C 2.477 178.249 175.800 -0.046 0.000 1.113 193 F CA 1.325 59.318 58.000 -0.012 0.000 1.218 193 F CB -0.950 38.015 39.000 -0.058 0.000 0.984 193 F HN 0.034 nan 8.300 nan 0.000 0.472 194 A N 0.088 122.804 122.820 -0.174 0.000 1.892 194 A HA -0.291 4.029 4.320 0.000 0.000 0.218 194 A C 2.296 179.770 177.584 -0.184 0.000 1.188 194 A CA 2.005 53.843 52.037 -0.333 0.000 0.631 194 A CB -1.229 17.549 19.000 -0.371 0.000 0.822 194 A HN 0.564 nan 8.150 nan 0.000 0.447 195 E N -0.936 119.221 120.200 -0.070 0.000 2.085 195 E HA -0.186 4.164 4.350 0.000 0.000 0.194 195 E C 2.053 178.676 176.600 0.039 0.000 0.994 195 E CA 1.339 57.733 56.400 -0.010 0.000 0.801 195 E CB -0.182 29.572 29.700 0.090 0.000 0.743 195 E HN 0.659 nan 8.360 nan 0.000 0.453 196 M N -0.218 119.448 119.600 0.110 0.000 2.296 196 M HA -0.144 4.336 4.480 0.000 0.000 0.265 196 M C 2.018 178.379 176.300 0.103 0.000 1.064 196 M CA 0.789 56.187 55.300 0.163 0.000 1.109 196 M CB 0.243 33.008 32.600 0.274 0.000 1.396 196 M HN 0.099 nan 8.290 nan 0.000 0.430 197 V N -0.553 119.378 119.914 0.028 0.000 2.331 197 V HA -0.172 3.949 4.120 0.000 0.000 0.242 197 V C 2.459 178.518 176.094 -0.058 0.000 1.034 197 V CA 2.195 64.478 62.300 -0.029 0.000 1.027 197 V CB -1.144 30.594 31.823 -0.142 0.000 0.667 197 V HN 0.563 nan 8.190 nan 0.000 0.457 198 T N -2.838 111.659 114.554 -0.096 0.000 3.067 198 T HA -0.022 4.329 4.350 0.000 0.000 0.261 198 T C 1.276 175.934 174.700 -0.070 0.000 1.110 198 T CA 0.549 62.589 62.100 -0.101 0.000 1.113 198 T CB -0.212 68.567 68.868 -0.150 0.000 0.917 198 T HN 0.390 nan 8.240 nan 0.000 0.499 199 R N 0.649 121.125 120.500 -0.040 0.000 3.953 199 R HA -0.152 4.188 4.340 0.000 0.000 0.340 199 R C -0.120 176.163 176.300 -0.028 0.000 1.195 199 R CA 1.236 57.325 56.100 -0.018 0.000 0.929 199 R CB -1.362 28.924 30.300 -0.024 0.000 1.402 199 R HN 0.823 nan 8.270 nan 0.000 0.540 200 R N -1.068 119.393 120.500 -0.065 0.000 2.651 200 R HA 0.683 5.024 4.340 0.000 0.000 0.278 200 R C -0.768 175.436 176.300 -0.161 0.000 1.010 200 R CA -0.263 55.780 56.100 -0.096 0.000 0.896 200 R CB 1.535 31.762 30.300 -0.121 0.000 1.211 200 R HN 0.050 nan 8.270 nan 0.000 0.456 201 A N 2.757 125.456 122.820 -0.201 0.000 2.565 201 A HA 0.015 4.336 4.320 0.000 0.000 0.237 201 A C 0.914 178.223 177.584 -0.458 0.000 1.053 201 A CA -0.331 51.513 52.037 -0.321 0.000 0.755 201 A CB 0.190 18.813 19.000 -0.629 0.000 0.980 201 A HN 0.790 nan 8.150 nan 0.000 0.506 202 L N 2.153 123.060 121.223 -0.527 0.000 2.072 202 L HA 0.184 4.524 4.340 0.000 0.000 0.205 202 L C 0.197 176.500 176.870 -0.945 0.000 1.079 202 L CA 1.778 56.129 54.840 -0.816 0.000 0.752 202 L CB -0.193 41.218 42.059 -1.080 0.000 0.906 202 L HN 0.597 nan 8.230 nan 0.000 0.436 203 F N 1.097 120.826 119.950 -0.368 0.000 2.531 203 F HA 0.417 4.944 4.527 0.000 0.000 0.333 203 F C -2.139 173.298 175.800 -0.605 0.000 1.292 203 F CA -2.853 54.936 58.000 -0.352 0.000 1.184 203 F CB 0.122 39.022 39.000 -0.166 0.000 1.426 203 F HN -0.002 nan 8.300 nan 0.000 0.559 204 P HA 0.155 nan 4.420 nan 0.000 0.230 204 P C 0.661 177.610 177.300 -0.584 0.000 1.791 204 P CA 0.323 62.503 63.100 -1.534 0.000 1.020 204 P CB 0.342 31.246 31.700 -1.327 0.000 1.977 205 G N 1.457 110.154 108.800 -0.172 0.000 2.537 205 G HA2 0.207 4.167 3.960 0.000 0.000 0.273 205 G HA3 0.207 4.167 3.960 0.000 0.000 0.273 205 G C 0.137 175.181 174.900 0.240 0.000 1.189 205 G CA -0.525 44.603 45.100 0.046 0.000 0.881 205 G HN 0.191 nan 8.290 nan 0.000 0.535 206 D N -1.783 118.690 120.400 0.122 0.000 2.407 206 D HA 0.214 4.854 4.640 0.000 0.000 0.208 206 D C 0.966 177.295 176.300 0.048 0.000 1.083 206 D CA 0.422 54.492 54.000 0.117 0.000 0.844 206 D CB 0.670 41.522 40.800 0.086 0.000 0.967 206 D HN 0.495 nan 8.370 nan 0.000 0.506 207 S N -0.952 114.753 115.700 0.010 0.000 2.643 207 S HA 0.273 4.743 4.470 0.000 0.000 0.270 207 S C 0.165 174.723 174.600 -0.071 0.000 1.166 207 S CA -0.889 57.293 58.200 -0.030 0.000 0.815 207 S CB 1.472 64.643 63.200 -0.048 0.000 1.139 207 S HN -0.098 nan 8.310 nan 0.000 0.472 208 E N -0.115 120.035 120.200 -0.083 0.000 2.150 208 E HA -0.025 4.325 4.350 0.000 0.000 0.193 208 E C 1.530 177.991 176.600 -0.233 0.000 0.985 208 E CA 1.085 57.417 56.400 -0.113 0.000 0.814 208 E CB -0.241 29.424 29.700 -0.058 0.000 0.752 208 E HN 0.571 nan 8.360 nan 0.000 0.466 209 I N 1.493 121.883 120.570 -0.300 0.000 2.406 209 I HA -0.195 3.975 4.170 0.000 0.000 0.249 209 I C 1.927 177.599 176.117 -0.740 0.000 1.122 209 I CA 1.193 62.134 61.300 -0.598 0.000 1.431 209 I CB 0.089 37.743 38.000 -0.577 0.000 1.087 209 I HN -0.052 nan 8.210 nan 0.000 0.424 210 D N -0.204 119.954 120.400 -0.404 0.000 2.117 210 D HA -0.279 4.361 4.640 0.000 0.000 0.197 210 D C 2.122 178.291 176.300 -0.219 0.000 0.987 210 D CA 1.414 55.263 54.000 -0.252 0.000 0.829 210 D CB -0.094 40.639 40.800 -0.112 0.000 0.961 210 D HN 0.303 nan 8.370 nan 0.000 0.460 211 Q N -0.028 119.653 119.800 -0.198 0.000 2.045 211 Q HA -0.104 4.236 4.340 0.000 0.000 0.206 211 Q C 2.368 178.178 176.000 -0.317 0.000 0.991 211 Q CA 1.531 57.229 55.803 -0.175 0.000 0.851 211 Q CB -0.570 28.110 28.738 -0.097 0.000 0.911 211 Q HN 0.419 nan 8.270 nan 0.000 0.418 212 L N -0.783 120.168 121.223 -0.453 0.000 2.012 212 L HA -0.196 4.144 4.340 0.000 0.000 0.210 212 L C 2.193 178.609 176.870 -0.756 0.000 1.073 212 L CA 1.132 55.529 54.840 -0.738 0.000 0.748 212 L CB -0.541 40.937 42.059 -0.967 0.000 0.891 212 L HN 0.265 nan 8.230 nan 0.000 0.431 213 F N 0.173 119.744 119.950 -0.631 0.000 2.216 213 F HA -0.139 4.388 4.527 0.000 0.000 0.300 213 F C 2.660 178.174 175.800 -0.477 0.000 1.085 213 F CA 1.029 58.758 58.000 -0.452 0.000 1.326 213 F CB -0.953 37.933 39.000 -0.190 0.000 1.027 213 F HN 0.023 nan 8.300 nan 0.000 0.497 214 R N 0.047 120.438 120.500 -0.182 0.000 2.075 214 R HA -0.090 4.250 4.340 0.000 0.000 0.232 214 R C 2.274 178.459 176.300 -0.192 0.000 1.126 214 R CA 1.256 57.260 56.100 -0.159 0.000 0.963 214 R CB -0.458 29.812 30.300 -0.049 0.000 0.858 214 R HN 0.232 nan 8.270 nan 0.000 0.435 215 I N 0.165 120.472 120.570 -0.439 0.000 2.127 215 I HA -0.298 3.872 4.170 0.000 0.000 0.241 215 I C 1.819 177.967 176.117 0.051 0.000 1.075 215 I CA 1.236 62.169 61.300 -0.611 0.000 1.334 215 I CB -0.348 37.342 38.000 -0.517 0.000 1.040 215 I HN 0.040 nan 8.210 nan 0.000 0.405 216 F N 1.274 121.228 119.950 0.006 0.000 2.147 216 F HA -0.222 4.306 4.527 0.000 0.000 0.301 216 F C 2.592 178.371 175.800 -0.034 0.000 1.084 216 F CA 1.398 59.481 58.000 0.138 0.000 1.268 216 F CB -1.214 37.949 39.000 0.271 0.000 1.009 216 F HN 0.083 nan 8.300 nan 0.000 0.486 217 R N -0.986 119.389 120.500 -0.209 0.000 2.276 217 R HA -0.020 4.320 4.340 0.000 0.000 0.203 217 R C 1.723 177.935 176.300 -0.146 0.000 1.017 217 R CA 1.228 57.038 56.100 -0.482 0.000 1.010 217 R CB -0.283 29.508 30.300 -0.850 0.000 0.900 217 R HN 0.245 nan 8.270 nan 0.000 0.469 218 T N 0.302 114.857 114.554 0.001 0.000 3.044 218 T HA 0.139 4.489 4.350 0.000 0.000 0.237 218 T C 1.491 176.230 174.700 0.066 0.000 1.001 218 T CA 0.364 62.480 62.100 0.028 0.000 1.160 218 T CB 0.246 69.218 68.868 0.173 0.000 0.889 218 T HN 0.064 nan 8.240 nan 0.000 0.442 219 L N 1.074 122.405 121.223 0.179 0.000 2.592 219 L HA 0.402 4.742 4.340 0.000 0.000 0.227 219 L C 1.159 178.239 176.870 0.350 0.000 1.127 219 L CA -0.294 54.700 54.840 0.257 0.000 0.884 219 L CB -0.775 41.409 42.059 0.208 0.000 1.065 219 L HN 0.410 nan 8.230 nan 0.000 0.457 220 G N 0.388 109.364 108.800 0.293 0.000 2.731 220 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 220 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 220 G C -0.182 174.840 174.900 0.204 0.000 1.395 220 G CA -0.662 44.593 45.100 0.258 0.000 0.870 220 G HN 0.023 nan 8.290 nan 0.000 0.591 221 T N 4.582 119.173 114.554 0.060 0.000 2.916 221 T HA 0.477 4.827 4.350 0.000 0.000 0.303 221 T C -1.312 173.160 174.700 -0.379 0.000 1.025 221 T CA 0.321 62.187 62.100 -0.391 0.000 1.142 221 T CB 1.234 69.929 68.868 -0.288 0.000 0.947 221 T HN 0.680 nan 8.240 nan 0.000 0.544 222 P HA 0.361 nan 4.420 nan 0.000 0.282 222 P C -0.978 176.184 177.300 -0.231 0.000 1.249 222 P CA -0.520 62.303 63.100 -0.461 0.000 0.806 222 P CB 1.123 32.377 31.700 -0.743 0.000 0.984 223 D N 0.630 120.956 120.400 -0.124 0.000 2.784 223 D HA 0.184 4.824 4.640 0.000 0.000 0.256 223 D C 0.893 177.137 176.300 -0.092 0.000 1.129 223 D CA -0.412 53.516 54.000 -0.119 0.000 1.102 223 D CB 0.041 40.798 40.800 -0.070 0.000 1.330 223 D HN 0.127 nan 8.370 nan 0.000 0.626 224 E N -0.549 119.591 120.200 -0.100 0.000 2.208 224 E HA -0.013 4.337 4.350 0.000 0.000 0.193 224 E C 2.066 178.670 176.600 0.008 0.000 0.988 224 E CA 0.413 56.769 56.400 -0.073 0.000 0.828 224 E CB -0.119 29.528 29.700 -0.089 0.000 0.763 224 E HN 0.304 nan 8.360 nan 0.000 0.478 225 V N 0.997 120.921 119.914 0.016 0.000 2.223 225 V HA -0.193 3.927 4.120 0.000 0.000 0.244 225 V C 2.466 178.621 176.094 0.101 0.000 1.045 225 V CA 1.735 64.065 62.300 0.050 0.000 1.000 225 V CB -0.689 31.157 31.823 0.038 0.000 0.635 225 V HN 0.140 nan 8.190 nan 0.000 0.445 226 V N -1.540 118.439 119.914 0.109 0.000 2.626 226 V HA -0.116 4.004 4.120 0.000 0.000 0.252 226 V C 0.544 176.814 176.094 0.292 0.000 1.067 226 V CA 1.423 63.823 62.300 0.166 0.000 1.081 226 V CB 0.152 32.047 31.823 0.121 0.000 0.686 226 V HN 0.754 nan 8.190 nan 0.000 0.468 227 W N 2.027 123.340 121.300 0.021 0.000 2.183 227 W HA 0.489 5.149 4.660 0.000 0.000 0.289 227 W C -3.205 173.308 176.519 -0.010 0.000 1.029 227 W CA -3.176 54.194 57.345 0.041 0.000 1.264 227 W CB 0.376 29.850 29.460 0.024 0.000 1.232 227 W HN 0.092 nan 8.180 nan 0.000 0.311 228 P HA 0.300 nan 4.420 nan 0.000 0.266 228 P C 0.916 178.198 177.300 -0.029 0.000 1.195 228 P CA 2.356 65.495 63.100 0.065 0.000 0.768 228 P CB 0.982 32.739 31.700 0.096 0.000 0.838 229 G N 0.967 109.679 108.800 -0.146 0.000 2.225 229 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 229 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 229 G C 0.924 175.543 174.900 -0.469 0.000 0.988 229 G CA 0.413 45.376 45.100 -0.229 0.000 0.625 229 G HN 0.401 nan 8.290 nan 0.000 0.527 230 V N 0.354 119.836 119.914 -0.719 0.000 2.255 230 V HA -0.133 3.987 4.120 0.000 0.000 0.247 230 V C 3.070 178.622 176.094 -0.903 0.000 1.051 230 V CA 3.223 64.929 62.300 -0.990 0.000 1.018 230 V CB -1.921 29.318 31.823 -0.973 0.000 0.641 230 V HN 1.051 nan 8.190 nan 0.000 0.445 231 T N -2.390 111.601 114.554 -0.938 0.000 3.025 231 T HA -0.084 4.266 4.350 0.000 0.000 0.270 231 T C 1.633 176.034 174.700 -0.497 0.000 1.126 231 T CA 1.520 62.936 62.100 -1.141 0.000 1.105 231 T CB -0.405 68.048 68.868 -0.692 0.000 0.884 231 T HN 0.447 nan 8.240 nan 0.000 0.522 232 S N 0.681 116.163 115.700 -0.364 0.000 2.556 232 S HA 0.395 4.865 4.470 0.000 0.000 0.216 232 S C 0.681 175.191 174.600 -0.151 0.000 0.970 232 S CA -0.326 57.758 58.200 -0.194 0.000 0.912 232 S CB -0.287 62.819 63.200 -0.157 0.000 0.790 232 S HN 0.556 nan 8.310 nan 0.000 0.504 233 M N 2.015 121.501 119.600 -0.190 0.000 2.245 233 M HA 0.153 4.633 4.480 0.000 0.000 0.344 233 M C -1.708 174.582 176.300 -0.016 0.000 1.170 233 M CA -1.687 53.550 55.300 -0.105 0.000 1.135 233 M CB -0.158 32.356 32.600 -0.143 0.000 1.574 233 M HN -0.161 nan 8.290 nan 0.000 0.452 234 P HA -0.167 nan 4.420 nan 0.000 0.217 234 P C 0.142 177.443 177.300 0.002 0.000 1.148 234 P CA 1.418 64.504 63.100 -0.024 0.000 0.828 234 P CB 0.163 31.833 31.700 -0.049 0.000 0.783 235 D N -3.195 117.233 120.400 0.046 0.000 2.462 235 D HA 0.058 4.698 4.640 0.000 0.000 0.221 235 D C -0.086 176.281 176.300 0.112 0.000 1.173 235 D CA -0.359 53.681 54.000 0.066 0.000 0.831 235 D CB -0.301 40.546 40.800 0.077 0.000 1.001 235 D HN 0.217 nan 8.370 nan 0.000 0.499 236 Y N 1.990 122.259 120.300 -0.052 0.000 2.335 236 Y HA 0.216 4.766 4.550 0.000 0.000 0.331 236 Y C -0.133 175.478 175.900 -0.482 0.000 1.094 236 Y CA -0.112 57.887 58.100 -0.169 0.000 1.253 236 Y CB 0.566 38.933 38.460 -0.155 0.000 1.203 236 Y HN -0.370 nan 8.280 nan 0.000 0.508 237 K N 7.908 127.076 120.400 -2.055 0.000 2.345 237 K HA 0.268 4.588 4.320 0.000 0.000 0.255 237 K C -2.240 173.432 176.600 -1.545 0.000 0.934 237 K CA -1.923 53.500 56.287 -1.439 0.000 0.801 237 K CB 1.955 33.874 32.500 -0.967 0.000 1.137 237 K HN 0.392 nan 8.250 nan 0.000 0.424 238 P HA -0.179 nan 4.420 nan 0.000 0.221 238 P C 0.873 178.003 177.300 -0.283 0.000 1.145 238 P CA 1.131 64.018 63.100 -0.355 0.000 0.795 238 P CB 0.185 31.803 31.700 -0.135 0.000 0.775 239 S N -2.407 113.121 115.700 -0.288 0.000 2.522 239 S HA -0.013 4.457 4.470 0.000 0.000 0.227 239 S C 0.704 175.294 174.600 -0.016 0.000 0.986 239 S CA -0.226 57.897 58.200 -0.127 0.000 0.929 239 S CB -1.120 62.036 63.200 -0.074 0.000 0.769 239 S HN -0.142 nan 8.310 nan 0.000 0.529 240 F N 3.959 123.824 119.950 -0.143 0.000 2.579 240 F HA 0.219 4.746 4.527 0.000 0.000 0.397 240 F C -1.976 173.652 175.800 -0.285 0.000 1.027 240 F CA -2.428 55.516 58.000 -0.093 0.000 1.217 240 F CB -0.948 38.072 39.000 0.033 0.000 0.986 240 F HN 0.094 nan 8.300 nan 0.000 0.551 241 P HA 0.044 nan 4.420 nan 0.000 0.268 241 P C -0.766 176.117 177.300 -0.695 0.000 1.208 241 P CA -0.030 62.591 63.100 -0.798 0.000 0.777 241 P CB 0.453 31.142 31.700 -1.686 0.000 0.875 242 K N 2.116 122.173 120.400 -0.571 0.000 2.414 242 K HA 0.234 4.554 4.320 0.000 0.000 0.251 242 K C -0.694 175.773 176.600 -0.222 0.000 1.037 242 K CA -0.295 55.820 56.287 -0.287 0.000 0.980 242 K CB 0.731 33.128 32.500 -0.173 0.000 1.280 242 K HN 0.491 nan 8.250 nan 0.000 0.451 243 W N 1.324 122.596 121.300 -0.048 0.000 2.376 243 W HA 0.353 5.013 4.660 0.000 0.000 0.322 243 W C 0.543 177.061 176.519 -0.001 0.000 1.160 243 W CA -1.045 56.291 57.345 -0.014 0.000 1.218 243 W CB 1.164 30.635 29.460 0.018 0.000 1.205 243 W HN 0.483 nan 8.180 nan 0.000 0.559 244 A N 3.472 126.427 122.820 0.226 0.000 2.483 244 A HA 0.195 4.516 4.320 0.000 0.000 0.238 244 A C 0.455 178.134 177.584 0.159 0.000 1.070 244 A CA -0.213 51.912 52.037 0.146 0.000 0.770 244 A CB 0.144 19.209 19.000 0.109 0.000 1.008 244 A HN 0.699 nan 8.150 nan 0.000 0.497 245 R N 1.590 122.171 120.500 0.134 0.000 2.543 245 R HA 0.165 4.505 4.340 0.000 0.000 0.277 245 R C -0.162 176.199 176.300 0.101 0.000 1.074 245 R CA -0.051 56.134 56.100 0.142 0.000 1.076 245 R CB 0.360 30.755 30.300 0.158 0.000 0.993 245 R HN 0.840 nan 8.270 nan 0.000 0.459 246 Q N 1.849 121.689 119.800 0.066 0.000 2.259 246 Q HA 0.019 4.359 4.340 0.000 0.000 0.249 246 Q C -0.814 175.202 176.000 0.028 0.000 0.914 246 Q CA -0.521 55.291 55.803 0.014 0.000 0.904 246 Q CB 1.281 29.984 28.738 -0.059 0.000 1.213 246 Q HN 0.588 nan 8.270 nan 0.000 0.428 247 D N 1.698 122.118 120.400 0.032 0.000 2.472 247 D HA -0.127 4.513 4.640 0.000 0.000 0.248 247 D C 0.192 176.512 176.300 0.032 0.000 1.174 247 D CA 0.486 54.525 54.000 0.066 0.000 0.883 247 D CB 0.382 41.205 40.800 0.038 0.000 1.149 247 D HN 0.433 nan 8.370 nan 0.000 0.488 248 F N 2.129 122.061 119.950 -0.029 0.000 2.333 248 F HA -0.174 4.353 4.527 0.000 0.000 0.300 248 F C 2.651 178.405 175.800 -0.077 0.000 1.083 248 F CA 1.432 59.396 58.000 -0.060 0.000 1.395 248 F CB -0.229 38.731 39.000 -0.065 0.000 1.056 248 F HN 0.500 nan 8.300 nan 0.000 0.529 249 S N -1.206 114.536 115.700 0.070 0.000 2.507 249 S HA -0.099 4.371 4.470 0.000 0.000 0.235 249 S C 1.781 176.350 174.600 -0.050 0.000 0.988 249 S CA 0.625 58.831 58.200 0.011 0.000 0.944 249 S CB -0.171 63.040 63.200 0.020 0.000 0.762 249 S HN 0.174 nan 8.310 nan 0.000 0.526 250 K N 0.795 121.142 120.400 -0.088 0.000 2.335 250 K HA 0.360 4.681 4.320 0.000 0.000 0.195 250 K C 1.995 178.485 176.600 -0.185 0.000 1.058 250 K CA 0.485 56.703 56.287 -0.115 0.000 0.988 250 K CB -0.844 31.601 32.500 -0.092 0.000 0.880 250 K HN 0.313 nan 8.250 nan 0.000 0.513 251 V N 1.232 120.975 119.914 -0.286 0.000 2.255 251 V HA -0.137 3.983 4.120 0.000 0.000 0.247 251 V C 1.146 177.054 176.094 -0.311 0.000 1.051 251 V CA 1.327 63.397 62.300 -0.384 0.000 1.018 251 V CB -0.140 31.261 31.823 -0.704 0.000 0.641 251 V HN -0.084 nan 8.190 nan 0.000 0.445 252 V N 0.579 120.337 119.914 -0.259 0.000 2.467 252 V HA 0.247 4.367 4.120 0.000 0.000 0.260 252 V C -1.835 174.164 176.094 -0.158 0.000 0.963 252 V CA -0.770 61.391 62.300 -0.231 0.000 0.856 252 V CB 0.926 32.570 31.823 -0.299 0.000 1.087 252 V HN 0.349 nan 8.190 nan 0.000 0.467 253 P HA -0.060 nan 4.420 nan 0.000 0.216 253 P C -1.278 175.982 177.300 -0.067 0.000 1.150 253 P CA 1.388 64.436 63.100 -0.086 0.000 0.837 253 P CB -0.621 31.031 31.700 -0.079 0.000 0.786 254 P HA -0.027 nan 4.420 nan 0.000 0.226 254 P C 0.165 177.447 177.300 -0.031 0.000 1.153 254 P CA 0.482 63.555 63.100 -0.045 0.000 0.777 254 P CB -0.160 31.513 31.700 -0.045 0.000 0.794 255 L N 1.656 122.842 121.223 -0.061 0.000 2.410 255 L HA 0.076 4.416 4.340 0.000 0.000 0.273 255 L C 0.789 177.659 176.870 0.001 0.000 1.152 255 L CA -0.362 54.451 54.840 -0.045 0.000 0.855 255 L CB -0.443 41.527 42.059 -0.147 0.000 1.129 255 L HN 0.047 nan 8.230 nan 0.000 0.463 256 D N 1.360 121.793 120.400 0.054 0.000 2.393 256 D HA -0.015 4.625 4.640 0.000 0.000 0.246 256 D C 0.906 177.243 176.300 0.062 0.000 1.275 256 D CA -0.177 53.863 54.000 0.067 0.000 0.979 256 D CB 0.372 41.239 40.800 0.111 0.000 1.101 256 D HN 0.637 nan 8.370 nan 0.000 0.505 257 E N -0.842 119.396 120.200 0.065 0.000 2.085 257 E HA -0.253 4.097 4.350 0.000 0.000 0.194 257 E C 1.064 177.714 176.600 0.085 0.000 0.994 257 E CA 1.405 57.840 56.400 0.059 0.000 0.801 257 E CB 0.043 29.774 29.700 0.052 0.000 0.743 257 E HN 0.427 nan 8.360 nan 0.000 0.453 258 D N -0.627 119.862 120.400 0.148 0.000 2.103 258 D HA -0.088 4.552 4.640 0.000 0.000 0.199 258 D C 1.844 178.224 176.300 0.133 0.000 0.978 258 D CA 1.212 55.364 54.000 0.253 0.000 0.829 258 D CB -0.766 40.236 40.800 0.336 0.000 0.981 258 D HN 0.329 nan 8.370 nan 0.000 0.464 259 G N 1.184 110.005 108.800 0.034 0.000 2.529 259 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 259 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 259 G C 1.709 176.475 174.900 -0.224 0.000 1.177 259 G CA 0.719 45.600 45.100 -0.364 0.000 0.773 259 G HN 0.226 nan 8.290 nan 0.000 0.573 260 R N 0.082 120.516 120.500 -0.110 0.000 2.075 260 R HA -0.025 4.315 4.340 0.000 0.000 0.232 260 R C 2.963 179.150 176.300 -0.189 0.000 1.126 260 R CA 1.281 57.322 56.100 -0.098 0.000 0.963 260 R CB -0.656 29.638 30.300 -0.010 0.000 0.858 260 R HN 0.441 nan 8.270 nan 0.000 0.435 261 S N 1.225 116.867 115.700 -0.096 0.000 2.359 261 S HA -0.164 4.306 4.470 0.000 0.000 0.224 261 S C 1.952 176.470 174.600 -0.136 0.000 1.035 261 S CA 1.220 59.388 58.200 -0.054 0.000 1.018 261 S CB -0.187 63.102 63.200 0.149 0.000 0.876 261 S HN 0.213 nan 8.310 nan 0.000 0.448 262 L N 1.277 122.319 121.223 -0.302 0.000 1.994 262 L HA 0.090 4.430 4.340 0.000 0.000 0.208 262 L C 2.256 179.002 176.870 -0.206 0.000 1.071 262 L CA 1.909 56.447 54.840 -0.504 0.000 0.745 262 L CB -1.166 40.406 42.059 -0.812 0.000 0.892 262 L HN 0.480 nan 8.230 nan 0.000 0.431 263 L N -0.495 120.664 121.223 -0.106 0.000 2.042 263 L HA -0.198 4.142 4.340 0.000 0.000 0.210 263 L C 2.751 179.513 176.870 -0.182 0.000 1.076 263 L CA 2.235 57.053 54.840 -0.037 0.000 0.749 263 L CB -0.954 41.059 42.059 -0.076 0.000 0.893 263 L HN 0.602 nan 8.230 nan 0.000 0.432 264 S N -1.525 113.889 115.700 -0.475 0.000 2.382 264 S HA -0.271 4.199 4.470 0.000 0.000 0.228 264 S C 1.912 176.397 174.600 -0.192 0.000 1.027 264 S CA 1.325 59.152 58.200 -0.621 0.000 0.991 264 S CB -0.722 61.913 63.200 -0.942 0.000 0.823 264 S HN 0.676 nan 8.310 nan 0.000 0.469 265 Q N 0.423 120.160 119.800 -0.106 0.000 2.167 265 Q HA 0.120 4.460 4.340 0.000 0.000 0.202 265 Q C 2.234 178.254 176.000 0.032 0.000 0.970 265 Q CA 1.434 57.243 55.803 0.010 0.000 0.855 265 Q CB -0.346 28.402 28.738 0.017 0.000 0.911 265 Q HN 0.628 nan 8.270 nan 0.000 0.438 266 M N -0.251 119.344 119.600 -0.007 0.000 2.476 266 M HA -0.072 4.409 4.480 0.000 0.000 0.262 266 M C 1.011 177.312 176.300 0.000 0.000 1.079 266 M CA 1.023 56.335 55.300 0.019 0.000 1.104 266 M CB 0.325 32.934 32.600 0.017 0.000 1.409 266 M HN 0.160 nan 8.290 nan 0.000 0.467 267 L N -1.676 119.522 121.223 -0.042 0.000 3.014 267 L HA 0.201 4.541 4.340 0.000 0.000 0.263 267 L C 0.128 177.036 176.870 0.063 0.000 1.207 267 L CA -0.433 54.324 54.840 -0.139 0.000 1.017 267 L CB -0.350 41.572 42.059 -0.227 0.000 1.360 267 L HN 0.136 nan 8.230 nan 0.000 0.560 268 H N -1.032 118.054 119.070 0.027 0.000 2.964 268 H HA -0.062 4.494 4.556 0.000 0.000 0.328 268 H C 0.792 176.116 175.328 -0.007 0.000 1.030 268 H CA 0.678 56.736 56.048 0.017 0.000 1.445 268 H CB 0.627 30.392 29.762 0.006 0.000 1.449 268 H HN 0.021 nan 8.280 nan 0.000 0.581 269 Y N 1.284 121.542 120.300 -0.070 0.000 2.114 269 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 269 Y C 1.386 176.675 175.900 -1.018 0.000 1.165 269 Y CA 1.904 59.763 58.100 -0.403 0.000 1.148 269 Y CB -0.139 38.163 38.460 -0.264 0.000 0.972 269 Y HN 0.661 nan 8.280 nan 0.000 0.504 270 D N 0.267 120.375 120.400 -0.486 0.000 2.339 270 D HA 0.042 4.682 4.640 0.000 0.000 0.256 270 D C -1.932 174.228 176.300 -0.234 0.000 1.214 270 D CA -2.080 51.530 54.000 -0.651 0.000 0.877 270 D CB 1.240 41.974 40.800 -0.110 0.000 1.111 270 D HN 0.009 nan 8.370 nan 0.000 0.478 271 P HA -0.158 nan 4.420 nan 0.000 0.216 271 P C 1.236 178.534 177.300 -0.003 0.000 1.150 271 P CA 0.919 64.001 63.100 -0.030 0.000 0.843 271 P CB 0.108 31.838 31.700 0.050 0.000 0.787 272 N N -0.547 118.160 118.700 0.012 0.000 2.223 272 N HA -0.151 4.589 4.740 0.000 0.000 0.185 272 N C 1.209 176.693 175.510 -0.044 0.000 1.016 272 N CA 0.951 54.005 53.050 0.008 0.000 0.863 272 N CB 0.045 38.557 38.487 0.042 0.000 0.983 272 N HN 0.012 nan 8.380 nan 0.000 0.429 273 K N 0.839 121.172 120.400 -0.111 0.000 2.356 273 K HA 0.056 4.376 4.320 0.000 0.000 0.195 273 K C 0.544 176.996 176.600 -0.248 0.000 1.037 273 K CA -0.101 56.025 56.287 -0.268 0.000 1.014 273 K CB 0.038 32.151 32.500 -0.645 0.000 0.815 273 K HN 0.165 nan 8.250 nan 0.000 0.507 274 R N 1.816 122.261 120.500 -0.092 0.000 2.538 274 R HA 0.066 4.406 4.340 0.000 0.000 0.282 274 R C 0.276 176.589 176.300 0.021 0.000 1.009 274 R CA -0.039 56.072 56.100 0.020 0.000 1.063 274 R CB 0.085 30.441 30.300 0.094 0.000 0.945 274 R HN 0.073 nan 8.270 nan 0.000 0.414 275 I N 3.070 123.663 120.570 0.037 0.000 2.948 275 I HA -0.120 4.050 4.170 0.000 0.000 0.290 275 I C 0.422 176.586 176.117 0.079 0.000 1.226 275 I CA 0.671 62.003 61.300 0.054 0.000 1.413 275 I CB 0.704 38.745 38.000 0.069 0.000 1.352 275 I HN 0.797 nan 8.210 nan 0.000 0.597 276 S N 5.543 121.293 115.700 0.084 0.000 2.652 276 S HA 0.481 4.951 4.470 0.000 0.000 0.270 276 S C 0.889 175.560 174.600 0.117 0.000 1.243 276 S CA -0.202 58.064 58.200 0.110 0.000 0.999 276 S CB 1.717 64.974 63.200 0.096 0.000 0.973 276 S HN 0.795 nan 8.310 nan 0.000 0.544 277 A N 1.884 124.789 122.820 0.142 0.000 1.877 277 A HA -0.045 4.275 4.320 0.000 0.000 0.216 277 A C 2.202 179.809 177.584 0.038 0.000 1.186 277 A CA 1.453 53.532 52.037 0.069 0.000 0.620 277 A CB -0.962 18.050 19.000 0.020 0.000 0.822 277 A HN 0.908 nan 8.150 nan 0.000 0.443 278 K N -0.421 120.016 120.400 0.060 0.000 2.015 278 K HA -0.241 4.079 4.320 0.000 0.000 0.216 278 K C 2.265 178.905 176.600 0.065 0.000 1.052 278 K CA 1.702 58.019 56.287 0.051 0.000 0.937 278 K CB -0.414 32.127 32.500 0.069 0.000 0.719 278 K HN 0.418 nan 8.250 nan 0.000 0.446 279 A N 0.801 123.673 122.820 0.086 0.000 1.933 279 A HA -0.109 4.211 4.320 0.000 0.000 0.218 279 A C 2.265 179.943 177.584 0.155 0.000 1.175 279 A CA 1.989 54.090 52.037 0.107 0.000 0.628 279 A CB -0.632 18.426 19.000 0.097 0.000 0.814 279 A HN 0.484 nan 8.150 nan 0.000 0.444 280 A N -0.337 122.577 122.820 0.157 0.000 2.076 280 A HA -0.021 4.299 4.320 0.000 0.000 0.220 280 A C 2.021 179.815 177.584 0.351 0.000 1.160 280 A CA 1.361 53.543 52.037 0.242 0.000 0.653 280 A CB -0.590 18.519 19.000 0.182 0.000 0.801 280 A HN 0.498 nan 8.150 nan 0.000 0.455 281 L N -1.383 119.940 121.223 0.167 0.000 2.275 281 L HA -0.108 4.232 4.340 0.000 0.000 0.215 281 L C 2.478 179.575 176.870 0.379 0.000 1.119 281 L CA 0.868 55.768 54.840 0.100 0.000 0.790 281 L CB -0.227 41.765 42.059 -0.112 0.000 0.919 281 L HN 0.420 nan 8.230 nan 0.000 0.443 282 A N -2.472 120.545 122.820 0.329 0.000 2.387 282 A HA 0.022 4.342 4.320 0.000 0.000 0.234 282 A C 0.697 178.460 177.584 0.298 0.000 1.253 282 A CA -0.273 51.931 52.037 0.279 0.000 0.894 282 A CB -0.475 18.626 19.000 0.169 0.000 0.963 282 A HN 0.264 nan 8.150 nan 0.000 0.508 283 H N 1.052 120.329 119.070 0.345 0.000 2.732 283 H HA 0.136 4.692 4.556 0.000 0.000 0.351 283 H C -1.791 173.658 175.328 0.202 0.000 1.090 283 H CA -1.236 54.959 56.048 0.244 0.000 1.431 283 H CB 1.378 31.277 29.762 0.229 0.000 1.447 283 H HN 0.034 nan 8.280 nan 0.000 0.582 284 P HA -0.171 nan 4.420 nan 0.000 0.221 284 P C 1.489 178.868 177.300 0.132 0.000 1.145 284 P CA 0.679 63.777 63.100 -0.003 0.000 0.795 284 P CB -0.234 31.399 31.700 -0.111 0.000 0.775 285 F N 0.244 120.302 119.950 0.180 0.000 2.147 285 F HA -0.198 4.329 4.527 0.000 0.000 0.301 285 F C 1.349 176.986 175.800 -0.273 0.000 1.084 285 F CA 1.521 59.444 58.000 -0.129 0.000 1.268 285 F CB -0.772 37.973 39.000 -0.425 0.000 1.009 285 F HN -0.191 nan 8.300 nan 0.000 0.486 286 F N 0.791 120.760 119.950 0.032 0.000 2.692 286 F HA 0.103 4.630 4.527 0.000 0.000 0.303 286 F C 2.185 177.843 175.800 -0.238 0.000 1.114 286 F CA 0.209 58.089 58.000 -0.200 0.000 1.361 286 F CB -1.127 37.849 39.000 -0.040 0.000 1.063 286 F HN 0.187 nan 8.300 nan 0.000 0.550 287 Q N 0.570 120.346 119.800 -0.040 0.000 2.167 287 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 287 Q C 0.282 176.225 176.000 -0.094 0.000 0.970 287 Q CA 1.815 57.594 55.803 -0.040 0.000 0.855 287 Q CB -0.484 28.239 28.738 -0.024 0.000 0.911 287 Q HN 0.397 nan 8.270 nan 0.000 0.438 288 D N 0.693 121.011 120.400 -0.136 0.000 2.463 288 D HA 0.117 4.757 4.640 0.000 0.000 0.224 288 D C 0.249 176.449 176.300 -0.166 0.000 1.174 288 D CA -0.480 53.440 54.000 -0.133 0.000 0.829 288 D CB 0.248 40.977 40.800 -0.118 0.000 0.993 288 D HN 0.087 nan 8.370 nan 0.000 0.497 289 V N 0.067 119.849 119.914 -0.220 0.000 2.872 289 V HA 0.300 4.420 4.120 0.000 0.000 0.307 289 V C 0.427 176.392 176.094 -0.215 0.000 1.072 289 V CA 0.618 62.764 62.300 -0.257 0.000 1.148 289 V CB 1.277 32.849 31.823 -0.419 0.000 0.954 289 V HN 0.424 nan 8.190 nan 0.000 0.490 290 T N 4.241 118.701 114.554 -0.158 0.000 2.604 290 T HA 0.494 4.844 4.350 0.000 0.000 0.267 290 T C -0.648 174.008 174.700 -0.073 0.000 0.923 290 T CA -0.424 61.610 62.100 -0.109 0.000 1.077 290 T CB 1.403 70.222 68.868 -0.082 0.000 1.392 290 T HN 0.798 nan 8.240 nan 0.000 0.531 291 K N 1.876 122.252 120.400 -0.040 0.000 3.029 291 K HA 0.449 4.769 4.320 0.000 0.000 0.169 291 K C -2.721 173.873 176.600 -0.011 0.000 1.090 291 K CA -1.311 54.971 56.287 -0.007 0.000 0.883 291 K CB 0.708 33.219 32.500 0.018 0.000 1.080 291 K HN 0.272 nan 8.250 nan 0.000 0.613 292 P HA 0.055 nan 4.420 nan 0.000 0.274 292 P C -0.404 176.891 177.300 -0.009 0.000 1.237 292 P CA -0.610 62.476 63.100 -0.023 0.000 0.793 292 P CB 0.850 32.528 31.700 -0.036 0.000 0.977 293 V N 2.982 122.900 119.914 0.006 0.000 2.924 293 V HA 0.180 4.300 4.120 0.000 0.000 0.305 293 V C -1.805 174.308 176.094 0.031 0.000 1.073 293 V CA -1.218 61.090 62.300 0.013 0.000 1.098 293 V CB 0.018 31.846 31.823 0.008 0.000 1.000 293 V HN 0.641 nan 8.190 nan 0.000 0.484 294 P HA 0.089 nan 4.420 nan 0.000 0.271 294 P C 0.488 177.861 177.300 0.121 0.000 1.226 294 P CA 0.003 63.133 63.100 0.049 0.000 0.765 294 P CB 0.278 31.890 31.700 -0.147 0.000 0.835 295 H N 3.464 122.628 119.070 0.156 0.000 2.566 295 H HA 0.052 4.608 4.556 0.000 0.000 0.285 295 H C -0.388 175.028 175.328 0.146 0.000 1.041 295 H CA 0.558 56.680 56.048 0.124 0.000 1.207 295 H CB -0.291 29.531 29.762 0.099 0.000 1.353 295 H HN 0.318 nan 8.280 nan 0.000 0.604 296 L N -0.085 121.080 121.223 -0.097 0.000 2.465 296 L HA 0.524 4.864 4.340 0.000 0.000 0.257 296 L C -0.193 176.699 176.870 0.036 0.000 0.988 296 L CA -0.963 53.836 54.840 -0.067 0.000 0.827 296 L CB 2.718 44.676 42.059 -0.168 0.000 1.397 296 L HN 0.212 nan 8.230 nan 0.000 0.410 297 R N 0.000 120.512 120.500 0.020 0.000 2.786 297 R HA 0.000 4.340 4.340 0.000 0.000 0.208 297 R CA 0.000 56.120 56.100 0.033 0.000 0.921 297 R CB 0.000 30.324 30.300 0.041 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535