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 1bqb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAATGTGKGV LGDTKDININ SIDGGFSLED LTHQGKLSAY NFNDQTGQAT DATA SEQUENCE LITNEDENFV KDDQRAGVDA NYYAKQTYDY YKNTFGRESY DNHGSPIVSL DATA SEQUENCE THVNHYGGQD NRNNAAWIGD KMIYGDGDGR TFTNLSGAND VVAHEITHGV DATA SEQUENCE TQQTANLEYK DQSGALNESF SDVFGYFVDD EDFLMGEDVY TPGKEGDALR DATA SEQUENCE SMSNPEQFGQ PSHMKDYVYT EKDNGGVHTN SGIPNKAAYN VIQAIGKSKS DATA SEQUENCE EQIYYRALTE YLTSNSNFKD LKDALYQAAK DLYEQQTAEQ VYEAWNEVGV DATA SEQUENCE E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.055 52.037 0.031 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 A N 0.423 123.267 122.820 0.040 0.000 2.540 2 A HA 0.663 5.000 4.320 0.028 0.000 0.239 2 A C 0.651 178.274 177.584 0.066 0.000 1.061 2 A CA 0.994 53.055 52.037 0.041 0.000 0.758 2 A CB -0.161 18.843 19.000 0.008 0.000 0.991 2 A HN 2.632 nan 8.150 nan 0.000 0.502 3 A N 1.512 124.381 122.820 0.082 0.000 2.583 3 A HA 0.891 5.228 4.320 0.028 0.000 0.289 3 A C -0.026 177.578 177.584 0.033 0.000 1.151 3 A CA 0.061 52.158 52.037 0.099 0.000 0.695 3 A CB 0.839 19.985 19.000 0.242 0.000 1.290 3 A HN 1.765 nan 8.150 nan 0.000 0.419 4 T N -1.792 112.763 114.554 0.002 0.000 2.918 4 T HA 0.870 5.237 4.350 0.028 0.000 0.286 4 T C 0.180 174.826 174.700 -0.090 0.000 1.026 4 T CA 0.001 62.080 62.100 -0.035 0.000 1.031 4 T CB 1.744 70.598 68.868 -0.022 0.000 1.046 4 T HN 2.131 nan 8.240 nan 0.000 0.479 5 G N 0.363 109.115 108.800 -0.080 0.000 2.634 5 G HA2 0.696 4.673 3.960 0.028 0.000 0.309 5 G HA3 0.696 4.673 3.960 0.028 0.000 0.309 5 G C -0.861 174.015 174.900 -0.040 0.000 1.299 5 G CA -0.272 44.775 45.100 -0.089 0.000 0.798 5 G HN 1.251 nan 8.290 nan 0.000 0.490 6 T N -2.930 111.619 114.554 -0.009 0.000 2.906 6 T HA 0.815 5.181 4.350 0.028 0.000 0.295 6 T C -0.144 174.573 174.700 0.028 0.000 1.061 6 T CA -0.026 62.069 62.100 -0.008 0.000 1.000 6 T CB 2.036 70.894 68.868 -0.016 0.000 1.103 6 T HN 1.830 nan 8.240 nan 0.000 0.486 7 G N 0.628 109.418 108.800 -0.018 0.000 2.667 7 G HA2 0.591 4.568 3.960 0.028 0.000 0.298 7 G HA3 0.591 4.568 3.960 0.028 0.000 0.298 7 G C -1.630 173.239 174.900 -0.051 0.000 1.377 7 G CA -1.053 44.046 45.100 -0.001 0.000 0.964 7 G HN 0.879 nan 8.290 nan 0.000 0.493 8 K N 0.872 121.261 120.400 -0.018 0.000 2.211 8 K HA 0.611 4.948 4.320 0.028 0.000 0.275 8 K C 0.745 177.311 176.600 -0.057 0.000 1.024 8 K CA -0.386 55.877 56.287 -0.039 0.000 0.887 8 K CB 1.041 33.536 32.500 -0.008 0.000 1.084 8 K HN 0.591 nan 8.250 nan 0.000 0.463 9 G N 1.379 110.124 108.800 -0.091 0.000 2.547 9 G HA2 0.120 4.096 3.960 0.028 0.000 0.291 9 G HA3 0.120 4.096 3.960 0.028 0.000 0.291 9 G C 0.868 175.752 174.900 -0.027 0.000 1.211 9 G CA -0.770 44.275 45.100 -0.092 0.000 0.950 9 G HN 0.469 nan 8.290 nan 0.000 0.504 10 V N 0.175 120.086 119.914 -0.004 0.000 2.392 10 V HA -0.142 3.994 4.120 0.028 0.000 0.249 10 V C 2.553 178.665 176.094 0.030 0.000 1.059 10 V CA 1.399 63.715 62.300 0.027 0.000 1.051 10 V CB -0.567 31.284 31.823 0.045 0.000 0.658 10 V HN 0.499 nan 8.190 nan 0.000 0.455 11 L N 0.079 121.319 121.223 0.028 0.000 2.599 11 L HA 0.266 4.623 4.340 0.028 0.000 0.230 11 L C 1.777 178.653 176.870 0.009 0.000 1.141 11 L CA 0.852 55.707 54.840 0.025 0.000 0.877 11 L CB -0.560 41.520 42.059 0.035 0.000 1.009 11 L HN 0.569 nan 8.230 nan 0.000 0.447 12 G N 0.190 108.990 108.800 -0.000 0.000 2.175 12 G HA2 -0.250 3.727 3.960 0.028 0.000 0.244 12 G HA3 -0.250 3.727 3.960 0.028 0.000 0.244 12 G C 0.090 174.977 174.900 -0.020 0.000 0.982 12 G CA 0.228 45.324 45.100 -0.007 0.000 0.641 12 G HN 0.524 nan 8.290 nan 0.000 0.527 13 D N 0.688 121.069 120.400 -0.032 0.000 2.344 13 D HA 0.486 5.143 4.640 0.028 0.000 0.244 13 D C -0.068 176.186 176.300 -0.077 0.000 1.134 13 D CA 0.276 54.246 54.000 -0.050 0.000 0.930 13 D CB 0.917 41.683 40.800 -0.056 0.000 1.175 13 D HN 0.052 nan 8.370 nan 0.000 0.437 14 T N 0.953 115.461 114.554 -0.077 0.000 2.824 14 T HA 0.458 4.825 4.350 0.028 0.000 0.280 14 T C 0.003 174.627 174.700 -0.126 0.000 0.995 14 T CA -0.761 61.288 62.100 -0.086 0.000 1.009 14 T CB 1.288 70.125 68.868 -0.051 0.000 0.955 14 T HN 0.254 nan 8.240 nan 0.000 0.452 15 K N 1.667 121.966 120.400 -0.169 0.000 2.385 15 K HA 0.470 4.807 4.320 0.028 0.000 0.248 15 K C -1.274 175.265 176.600 -0.102 0.000 0.955 15 K CA -1.093 55.063 56.287 -0.218 0.000 0.816 15 K CB 1.573 33.747 32.500 -0.543 0.000 1.250 15 K HN 0.390 nan 8.250 nan 0.000 0.434 16 D N 2.562 122.949 120.400 -0.022 0.000 2.277 16 D HA 0.303 4.960 4.640 0.028 0.000 0.249 16 D C -0.203 176.147 176.300 0.084 0.000 1.134 16 D CA -0.121 53.892 54.000 0.023 0.000 0.863 16 D CB 0.585 41.407 40.800 0.036 0.000 1.143 16 D HN 0.411 nan 8.370 nan 0.000 0.458 17 I N -0.874 119.716 120.570 0.033 0.000 3.206 17 I HA 0.544 4.731 4.170 0.028 0.000 0.313 17 I C -0.559 175.545 176.117 -0.020 0.000 1.103 17 I CA -1.117 60.208 61.300 0.041 0.000 0.985 17 I CB 1.997 39.986 38.000 -0.018 0.000 1.240 17 I HN -0.106 nan 8.210 nan 0.000 0.464 18 N N 3.311 121.991 118.700 -0.035 0.000 2.425 18 N HA 0.619 5.376 4.740 0.028 0.000 0.268 18 N C -0.679 174.780 175.510 -0.085 0.000 0.991 18 N CA -0.292 52.729 53.050 -0.049 0.000 0.931 18 N CB 1.770 40.234 38.487 -0.038 0.000 1.130 18 N HN 0.696 nan 8.380 nan 0.000 0.493 19 I N -1.195 119.338 120.570 -0.061 0.000 3.445 19 I HA 0.658 4.845 4.170 0.028 0.000 0.303 19 I C -0.646 175.515 176.117 0.072 0.000 1.129 19 I CA -1.081 60.187 61.300 -0.052 0.000 0.989 19 I CB 2.108 40.060 38.000 -0.079 0.000 1.314 19 I HN 0.113 nan 8.210 nan 0.000 0.488 20 N N 1.195 119.986 118.700 0.152 0.000 2.410 20 N HA 0.343 5.100 4.740 0.028 0.000 0.287 20 N C -1.108 174.528 175.510 0.210 0.000 1.044 20 N CA -0.387 52.754 53.050 0.152 0.000 0.881 20 N CB 1.818 40.350 38.487 0.076 0.000 1.405 20 N HN 0.797 nan 8.380 nan 0.000 0.490 21 S N 3.421 119.205 115.700 0.139 0.000 2.531 21 S HA 0.557 5.044 4.470 0.028 0.000 0.279 21 S C 0.636 175.163 174.600 -0.122 0.000 1.305 21 S CA -0.512 57.621 58.200 -0.112 0.000 1.058 21 S CB -0.192 62.943 63.200 -0.109 0.000 0.899 21 S HN 0.557 nan 8.310 nan 0.000 0.493 22 I N -1.571 118.875 120.570 -0.206 0.000 3.457 22 I HA 0.536 4.723 4.170 0.028 0.000 0.307 22 I C -1.042 174.985 176.117 -0.150 0.000 1.138 22 I CA -1.480 59.750 61.300 -0.118 0.000 0.974 22 I CB 1.196 39.160 38.000 -0.059 0.000 1.324 22 I HN 0.363 nan 8.210 nan 0.000 0.485 23 D N 2.297 122.643 120.400 -0.091 0.000 2.368 23 D HA 0.163 4.820 4.640 0.028 0.000 0.268 23 D C 0.990 177.234 176.300 -0.094 0.000 1.298 23 D CA 1.400 55.352 54.000 -0.081 0.000 0.938 23 D CB 0.551 41.323 40.800 -0.046 0.000 1.101 23 D HN 1.051 nan 8.370 nan 0.000 0.509 24 G N 2.182 110.911 108.800 -0.118 0.000 2.179 24 G HA2 -0.159 3.818 3.960 0.028 0.000 0.257 24 G HA3 -0.159 3.818 3.960 0.028 0.000 0.257 24 G C 0.591 175.410 174.900 -0.135 0.000 1.010 24 G CA 0.139 45.174 45.100 -0.108 0.000 0.736 24 G HN 0.933 nan 8.290 nan 0.000 0.513 25 G N -1.829 106.823 108.800 -0.246 0.000 2.435 25 G HA2 0.684 4.661 3.960 0.028 0.000 0.296 25 G HA3 0.684 4.661 3.960 0.028 0.000 0.296 25 G C -1.364 173.225 174.900 -0.518 0.000 1.240 25 G CA -0.458 44.494 45.100 -0.247 0.000 0.872 25 G HN 0.691 nan 8.290 nan 0.000 0.480 26 F N 0.570 120.567 119.950 0.077 0.000 2.599 26 F HA 0.713 5.257 4.527 0.028 0.000 0.311 26 F C 0.492 176.463 175.800 0.286 0.000 1.076 26 F CA -0.548 57.562 58.000 0.184 0.000 0.937 26 F CB 2.756 41.939 39.000 0.305 0.000 1.282 26 F HN 0.623 nan 8.300 nan 0.000 0.460 27 S N 1.246 117.186 115.700 0.398 0.000 2.607 27 S HA 0.672 5.159 4.470 0.028 0.000 0.303 27 S C -1.165 173.498 174.600 0.105 0.000 1.086 27 S CA -0.786 57.573 58.200 0.266 0.000 0.995 27 S CB 1.887 65.138 63.200 0.085 0.000 1.084 27 S HN 0.596 nan 8.310 nan 0.000 0.507 28 L N 1.995 123.182 121.223 -0.059 0.000 2.399 28 L HA 0.463 4.820 4.340 0.028 0.000 0.257 28 L C -0.535 176.233 176.870 -0.169 0.000 1.236 28 L CA 0.535 55.163 54.840 -0.354 0.000 1.144 28 L CB -1.444 40.400 42.059 -0.358 0.000 1.379 28 L HN 0.788 nan 8.230 nan 0.000 0.414 29 E N 1.683 121.814 120.200 -0.115 0.000 2.290 29 E HA 0.245 4.611 4.350 0.028 0.000 0.274 29 E C -1.499 175.086 176.600 -0.026 0.000 0.889 29 E CA -0.747 55.629 56.400 -0.040 0.000 0.760 29 E CB 2.125 31.823 29.700 -0.004 0.000 1.206 29 E HN 0.211 nan 8.360 nan 0.000 0.419 30 D N 3.355 123.754 120.400 -0.002 0.000 2.329 30 D HA 0.194 4.850 4.640 0.028 0.000 0.232 30 D C -0.426 175.894 176.300 0.033 0.000 1.088 30 D CA -0.482 53.525 54.000 0.012 0.000 0.835 30 D CB 1.161 41.982 40.800 0.035 0.000 1.078 30 D HN 0.234 nan 8.370 nan 0.000 0.495 31 L N 3.667 124.895 121.223 0.008 0.000 2.872 31 L HA 0.128 4.485 4.340 0.028 0.000 0.245 31 L C 2.104 178.947 176.870 -0.045 0.000 1.211 31 L CA 0.157 55.000 54.840 0.005 0.000 1.013 31 L CB 0.056 42.122 42.059 0.012 0.000 1.326 31 L HN 0.517 nan 8.230 nan 0.000 0.525 32 T N -4.613 109.870 114.554 -0.119 0.000 3.113 32 T HA 0.086 4.453 4.350 0.028 0.000 0.256 32 T C 0.636 175.071 174.700 -0.441 0.000 1.131 32 T CA 0.431 62.357 62.100 -0.290 0.000 1.074 32 T CB -0.325 68.305 68.868 -0.396 0.000 0.944 32 T HN 0.284 nan 8.240 nan 0.000 0.516 33 H N -0.454 118.506 119.070 -0.184 0.000 2.737 33 H HA 0.520 5.093 4.556 0.028 0.000 0.358 33 H C 1.250 176.521 175.328 -0.096 0.000 1.187 33 H CA -0.905 54.998 56.048 -0.243 0.000 1.221 33 H CB 1.305 30.608 29.762 -0.764 0.000 1.799 33 H HN -0.062 nan 8.280 nan 0.000 0.568 34 Q N 0.885 120.776 119.800 0.153 0.000 2.096 34 Q HA -0.032 4.325 4.340 0.028 0.000 0.204 34 Q C 0.353 176.457 176.000 0.174 0.000 0.982 34 Q CA 1.332 57.229 55.803 0.157 0.000 0.850 34 Q CB -0.142 28.710 28.738 0.191 0.000 0.901 34 Q HN 0.829 nan 8.270 nan 0.000 0.422 35 G N 1.167 110.121 108.800 0.256 0.000 2.320 35 G HA2 0.227 4.204 3.960 0.028 0.000 0.300 35 G HA3 0.227 4.204 3.960 0.028 0.000 0.300 35 G C -1.242 173.742 174.900 0.140 0.000 1.126 35 G CA -0.556 44.700 45.100 0.259 0.000 0.896 35 G HN 0.149 nan 8.290 nan 0.000 0.436 36 K N 2.852 123.330 120.400 0.131 0.000 2.350 36 K HA 0.316 4.653 4.320 0.028 0.000 0.279 36 K C -0.184 176.485 176.600 0.116 0.000 1.027 36 K CA -0.363 55.984 56.287 0.101 0.000 0.969 36 K CB 0.409 32.967 32.500 0.096 0.000 0.954 36 K HN 0.350 nan 8.250 nan 0.000 0.474 37 L N 3.296 124.570 121.223 0.085 0.000 2.287 37 L HA 0.346 4.703 4.340 0.028 0.000 0.287 37 L C -0.541 176.383 176.870 0.090 0.000 1.022 37 L CA -0.695 54.203 54.840 0.097 0.000 0.814 37 L CB 1.803 43.895 42.059 0.055 0.000 1.217 37 L HN 0.600 nan 8.230 nan 0.000 0.420 38 S N 1.916 117.696 115.700 0.134 0.000 2.521 38 S HA 0.778 5.265 4.470 0.028 0.000 0.295 38 S C -0.399 174.306 174.600 0.176 0.000 1.098 38 S CA -0.647 57.631 58.200 0.129 0.000 0.999 38 S CB 2.112 65.441 63.200 0.214 0.000 1.034 38 S HN 0.692 nan 8.310 nan 0.000 0.483 39 A N 2.646 125.504 122.820 0.064 0.000 2.303 39 A HA 0.805 5.142 4.320 0.028 0.000 0.320 39 A C -1.563 176.039 177.584 0.030 0.000 1.192 39 A CA -0.449 51.649 52.037 0.101 0.000 0.821 39 A CB 0.401 19.415 19.000 0.023 0.000 1.188 39 A HN 0.709 nan 8.150 nan 0.000 0.492 40 Y N 1.018 121.355 120.300 0.062 0.000 2.509 40 Y HA 0.457 5.024 4.550 0.028 0.000 0.341 40 Y C 0.194 176.146 175.900 0.087 0.000 1.038 40 Y CA -1.038 57.115 58.100 0.088 0.000 1.089 40 Y CB 1.901 40.424 38.460 0.106 0.000 1.241 40 Y HN 0.645 nan 8.280 nan 0.000 0.468 41 N N 1.617 120.483 118.700 0.276 0.000 2.424 41 N HA 0.229 4.986 4.740 0.028 0.000 0.271 41 N C -1.474 174.243 175.510 0.346 0.000 0.985 41 N CA -0.436 52.776 53.050 0.270 0.000 0.921 41 N CB 0.753 39.409 38.487 0.282 0.000 1.149 41 N HN 0.460 nan 8.380 nan 0.000 0.492 42 F N 2.285 122.361 119.950 0.210 0.000 2.385 42 F HA 0.390 4.934 4.527 0.029 0.000 0.336 42 F C 0.287 176.211 175.800 0.206 0.000 1.100 42 F CA -0.703 57.414 58.000 0.195 0.000 1.116 42 F CB 0.829 39.927 39.000 0.164 0.000 1.166 42 F HN 0.294 nan 8.300 nan 0.000 0.511 43 N N 4.657 123.047 118.700 -0.517 0.000 2.446 43 N HA 0.136 4.893 4.740 0.028 0.000 0.265 43 N C 0.122 175.360 175.510 -0.453 0.000 0.975 43 N CA -0.353 52.516 53.050 -0.302 0.000 0.928 43 N CB 0.985 39.356 38.487 -0.194 0.000 1.160 43 N HN 0.646 nan 8.380 nan 0.000 0.495 44 D N 2.381 122.745 120.400 -0.061 0.000 2.178 44 D HA -0.138 4.518 4.640 0.028 0.000 0.201 44 D C 1.046 177.355 176.300 0.014 0.000 0.980 44 D CA 1.452 55.517 54.000 0.109 0.000 0.842 44 D CB 0.450 41.409 40.800 0.266 0.000 0.948 44 D HN 0.585 nan 8.370 nan 0.000 0.472 45 Q N -0.352 119.430 119.800 -0.031 0.000 2.119 45 Q HA -0.058 4.299 4.340 0.028 0.000 0.201 45 Q C 2.168 178.133 176.000 -0.058 0.000 0.972 45 Q CA 1.655 57.437 55.803 -0.034 0.000 0.847 45 Q CB -0.470 28.250 28.738 -0.029 0.000 0.903 45 Q HN 0.449 nan 8.270 nan 0.000 0.433 46 T N -5.216 109.273 114.554 -0.109 0.000 3.022 46 T HA 0.337 4.704 4.350 0.028 0.000 0.250 46 T C 1.441 176.056 174.700 -0.142 0.000 1.060 46 T CA 0.360 62.395 62.100 -0.109 0.000 1.013 46 T CB 0.378 69.185 68.868 -0.102 0.000 0.982 46 T HN 0.345 nan 8.240 nan 0.000 0.508 47 G N 1.475 110.120 108.800 -0.259 0.000 2.155 47 G HA2 -0.231 3.745 3.960 0.028 0.000 0.257 47 G HA3 -0.231 3.745 3.960 0.028 0.000 0.257 47 G C -0.143 174.589 174.900 -0.279 0.000 0.983 47 G CA 0.214 45.175 45.100 -0.232 0.000 0.676 47 G HN 0.662 nan 8.290 nan 0.000 0.528 48 Q N -0.404 119.171 119.800 -0.374 0.000 2.266 48 Q HA 0.708 5.064 4.340 0.028 0.000 0.261 48 Q C -0.044 175.870 176.000 -0.143 0.000 0.985 48 Q CA -0.052 55.661 55.803 -0.151 0.000 0.873 48 Q CB 2.207 30.906 28.738 -0.065 0.000 1.306 48 Q HN 0.712 nan 8.270 nan 0.000 0.447 49 A N 1.349 124.235 122.820 0.111 0.000 2.317 49 A HA 0.705 5.042 4.320 0.028 0.000 0.327 49 A C -0.248 177.522 177.584 0.310 0.000 1.178 49 A CA -0.462 51.730 52.037 0.258 0.000 0.817 49 A CB 0.944 20.121 19.000 0.295 0.000 1.189 49 A HN 0.704 nan 8.150 nan 0.000 0.489 50 T N 0.219 114.980 114.554 0.345 0.000 2.876 50 T HA 0.548 4.915 4.350 0.028 0.000 0.289 50 T C -0.420 174.372 174.700 0.153 0.000 1.014 50 T CA -0.706 61.555 62.100 0.270 0.000 0.986 50 T CB 0.979 69.925 68.868 0.130 0.000 1.021 50 T HN 0.661 nan 8.240 nan 0.000 0.458 51 L N 2.803 123.942 121.223 -0.139 0.000 2.490 51 L HA 0.363 4.720 4.340 0.028 0.000 0.274 51 L C 0.043 176.815 176.870 -0.163 0.000 1.201 51 L CA -0.233 54.286 54.840 -0.536 0.000 0.869 51 L CB -0.214 41.578 42.059 -0.444 0.000 1.123 51 L HN 0.662 nan 8.230 nan 0.000 0.484 52 I N 4.734 125.233 120.570 -0.117 0.000 2.436 52 I HA 0.142 4.329 4.170 0.028 0.000 0.289 52 I C 0.481 176.718 176.117 0.199 0.000 1.083 52 I CA -0.026 61.323 61.300 0.080 0.000 1.372 52 I CB 0.133 38.212 38.000 0.132 0.000 1.408 52 I HN 0.747 nan 8.210 nan 0.000 0.516 53 T N 2.249 116.913 114.554 0.184 0.000 2.930 53 T HA 0.608 4.975 4.350 0.028 0.000 0.290 53 T C -0.608 174.098 174.700 0.010 0.000 1.052 53 T CA -0.980 61.232 62.100 0.186 0.000 1.017 53 T CB 2.479 71.396 68.868 0.081 0.000 1.137 53 T HN 0.477 nan 8.240 nan 0.000 0.511 54 N N -0.889 117.737 118.700 -0.122 0.000 2.484 54 N HA 0.371 5.128 4.740 0.028 0.000 0.269 54 N C 0.225 175.668 175.510 -0.111 0.000 1.237 54 N CA -0.636 52.190 53.050 -0.374 0.000 0.838 54 N CB 2.155 39.885 38.487 -1.262 0.000 1.593 54 N HN 0.683 nan 8.380 nan 0.000 0.485 55 E N -0.183 119.963 120.200 -0.091 0.000 2.106 55 E HA -0.013 4.354 4.350 0.028 0.000 0.192 55 E C -0.100 176.575 176.600 0.125 0.000 0.984 55 E CA 1.409 57.812 56.400 0.005 0.000 0.806 55 E CB -0.125 29.565 29.700 -0.017 0.000 0.750 55 E HN 0.755 nan 8.360 nan 0.000 0.458 56 D N -1.043 119.394 120.400 0.062 0.000 2.712 56 D HA 0.011 4.668 4.640 0.028 0.000 0.252 56 D C 0.720 176.913 176.300 -0.178 0.000 1.123 56 D CA -0.663 53.405 54.000 0.113 0.000 1.109 56 D CB -0.039 40.766 40.800 0.009 0.000 1.313 56 D HN -0.089 nan 8.370 nan 0.000 0.629 57 E N -0.550 119.378 120.200 -0.453 0.000 2.502 57 E HA -0.051 4.316 4.350 0.028 0.000 0.194 57 E C -0.636 175.896 176.600 -0.112 0.000 1.062 57 E CA 0.017 56.074 56.400 -0.571 0.000 0.867 57 E CB -0.509 28.790 29.700 -0.669 0.000 0.888 57 E HN 0.297 nan 8.360 nan 0.000 0.510 58 N N 1.548 120.184 118.700 -0.107 0.000 2.678 58 N HA 0.135 4.892 4.740 0.028 0.000 0.231 58 N C -1.260 174.234 175.510 -0.027 0.000 1.038 58 N CA -0.364 52.678 53.050 -0.014 0.000 0.932 58 N CB 0.170 38.630 38.487 -0.045 0.000 1.176 58 N HN -0.008 nan 8.380 nan 0.000 0.511 59 F N 1.468 121.378 119.950 -0.066 0.000 2.661 59 F HA 0.051 4.595 4.527 0.028 0.000 0.356 59 F C 1.596 177.376 175.800 -0.033 0.000 1.244 59 F CA -0.567 57.411 58.000 -0.035 0.000 1.290 59 F CB 0.022 39.004 39.000 -0.031 0.000 1.677 59 F HN 0.243 nan 8.300 nan 0.000 0.649 60 V N -1.603 118.342 119.914 0.052 0.000 3.319 60 V HA 0.275 4.412 4.120 0.028 0.000 0.317 60 V C 0.656 176.762 176.094 0.020 0.000 1.411 60 V CA -0.514 61.805 62.300 0.032 0.000 1.112 60 V CB -0.718 31.108 31.823 0.005 0.000 1.031 60 V HN 0.218 nan 8.190 nan 0.000 0.448 61 K N 1.412 121.822 120.400 0.018 0.000 2.295 61 K HA 0.216 4.553 4.320 0.028 0.000 0.270 61 K C 0.385 177.011 176.600 0.045 0.000 1.011 61 K CA -0.014 56.283 56.287 0.016 0.000 0.953 61 K CB 0.881 33.383 32.500 0.002 0.000 0.956 61 K HN 0.133 nan 8.250 nan 0.000 0.477 62 D N 1.856 122.277 120.400 0.035 0.000 2.182 62 D HA -0.178 4.479 4.640 0.028 0.000 0.201 62 D C 1.157 177.504 176.300 0.078 0.000 0.986 62 D CA 1.427 55.454 54.000 0.045 0.000 0.847 62 D CB 0.049 40.863 40.800 0.024 0.000 0.942 62 D HN 0.646 nan 8.370 nan 0.000 0.467 63 D N 0.223 120.673 120.400 0.083 0.000 2.363 63 D HA -0.118 4.538 4.640 0.028 0.000 0.226 63 D C 1.322 177.799 176.300 0.295 0.000 1.020 63 D CA 0.386 54.478 54.000 0.155 0.000 0.892 63 D CB -0.153 40.699 40.800 0.086 0.000 0.900 63 D HN 0.270 nan 8.370 nan 0.000 0.531 64 Q N -0.202 119.711 119.800 0.188 0.000 2.352 64 Q HA 0.188 4.545 4.340 0.028 0.000 0.212 64 Q C 1.937 178.010 176.000 0.122 0.000 0.888 64 Q CA -0.239 55.674 55.803 0.182 0.000 0.934 64 Q CB 0.450 29.317 28.738 0.213 0.000 1.093 64 Q HN 0.167 nan 8.270 nan 0.000 0.523 65 R N 0.880 121.443 120.500 0.104 0.000 2.083 65 R HA -0.135 4.222 4.340 0.028 0.000 0.237 65 R C 2.266 178.575 176.300 0.015 0.000 1.137 65 R CA 1.539 57.669 56.100 0.051 0.000 0.951 65 R CB -0.408 29.924 30.300 0.052 0.000 0.851 65 R HN 0.173 nan 8.270 nan 0.000 0.434 66 A N 0.708 123.548 122.820 0.034 0.000 1.902 66 A HA -0.101 4.236 4.320 0.028 0.000 0.217 66 A C 2.419 179.938 177.584 -0.108 0.000 1.181 66 A CA 1.823 53.829 52.037 -0.051 0.000 0.623 66 A CB -1.210 17.745 19.000 -0.075 0.000 0.818 66 A HN 0.487 nan 8.150 nan 0.000 0.443 67 G N -0.771 107.983 108.800 -0.077 0.000 2.408 67 G HA2 -0.065 3.912 3.960 0.028 0.000 0.217 67 G HA3 -0.065 3.912 3.960 0.028 0.000 0.217 67 G C 1.508 176.369 174.900 -0.065 0.000 1.150 67 G CA 1.115 46.181 45.100 -0.057 0.000 0.776 67 G HN 0.303 nan 8.290 nan 0.000 0.542 68 V N 1.223 121.100 119.914 -0.063 0.000 2.287 68 V HA -0.167 3.970 4.120 0.028 0.000 0.248 68 V C 2.595 178.608 176.094 -0.135 0.000 1.053 68 V CA 2.301 64.542 62.300 -0.098 0.000 1.027 68 V CB -0.360 31.413 31.823 -0.083 0.000 0.646 68 V HN 0.257 nan 8.190 nan 0.000 0.447 69 D N -0.061 120.239 120.400 -0.167 0.000 2.144 69 D HA -0.074 4.583 4.640 0.028 0.000 0.200 69 D C 2.216 178.421 176.300 -0.158 0.000 0.978 69 D CA 1.493 55.336 54.000 -0.263 0.000 0.833 69 D CB -0.342 40.379 40.800 -0.131 0.000 0.961 69 D HN 0.409 nan 8.370 nan 0.000 0.470 70 A N 0.889 123.634 122.820 -0.125 0.000 1.883 70 A HA -0.235 4.102 4.320 0.028 0.000 0.217 70 A C 2.081 179.686 177.584 0.034 0.000 1.186 70 A CA 1.727 53.708 52.037 -0.093 0.000 0.624 70 A CB -0.597 18.326 19.000 -0.128 0.000 0.822 70 A HN 0.131 nan 8.150 nan 0.000 0.444 71 N N -1.989 116.715 118.700 0.008 0.000 2.216 71 N HA -0.096 4.661 4.740 0.028 0.000 0.183 71 N C 1.519 177.040 175.510 0.019 0.000 1.017 71 N CA 1.350 54.415 53.050 0.025 0.000 0.861 71 N CB -0.480 37.998 38.487 -0.016 0.000 0.986 71 N HN 0.611 nan 8.380 nan 0.000 0.428 72 Y N -0.144 120.053 120.300 -0.172 0.000 2.200 72 Y HA -0.219 4.347 4.550 0.028 0.000 0.290 72 Y C 1.450 177.273 175.900 -0.127 0.000 1.137 72 Y CA 1.594 59.559 58.100 -0.226 0.000 1.163 72 Y CB -0.233 37.965 38.460 -0.437 0.000 0.988 72 Y HN 0.081 nan 8.280 nan 0.000 0.518 73 Y N -0.874 119.520 120.300 0.158 0.000 2.395 73 Y HA 0.043 4.611 4.550 0.029 0.000 0.293 73 Y C 2.483 178.432 175.900 0.080 0.000 1.123 73 Y CA 0.392 58.554 58.100 0.103 0.000 1.227 73 Y CB -1.225 37.303 38.460 0.113 0.000 1.012 73 Y HN 0.202 nan 8.280 nan 0.000 0.552 74 A N 0.281 123.234 122.820 0.223 0.000 1.930 74 A HA -0.191 4.146 4.320 0.028 0.000 0.217 74 A C 2.350 180.023 177.584 0.149 0.000 1.175 74 A CA 1.717 53.878 52.037 0.205 0.000 0.627 74 A CB -0.535 18.580 19.000 0.193 0.000 0.815 74 A HN 0.369 nan 8.150 nan 0.000 0.443 75 K N -0.293 120.129 120.400 0.035 0.000 2.057 75 K HA -0.230 4.107 4.320 0.028 0.000 0.207 75 K C 2.263 178.888 176.600 0.042 0.000 1.049 75 K CA 1.720 57.980 56.287 -0.045 0.000 0.931 75 K CB -0.248 32.194 32.500 -0.097 0.000 0.714 75 K HN 0.625 nan 8.250 nan 0.000 0.440 76 Q N 0.024 119.838 119.800 0.025 0.000 2.135 76 Q HA -0.137 4.220 4.340 0.028 0.000 0.204 76 Q C 1.488 177.597 176.000 0.183 0.000 0.981 76 Q CA 2.165 58.018 55.803 0.082 0.000 0.856 76 Q CB 0.002 28.815 28.738 0.124 0.000 0.902 76 Q HN 0.326 nan 8.270 nan 0.000 0.425 77 T N -0.152 114.538 114.554 0.226 0.000 2.812 77 T HA -0.137 4.230 4.350 0.028 0.000 0.264 77 T C 1.299 176.253 174.700 0.424 0.000 1.042 77 T CA 1.093 63.380 62.100 0.311 0.000 1.140 77 T CB -0.479 68.573 68.868 0.306 0.000 0.870 77 T HN 0.386 nan 8.240 nan 0.000 0.445 78 Y N 2.544 122.952 120.300 0.180 0.000 2.128 78 Y HA -0.184 4.383 4.550 0.028 0.000 0.284 78 Y C 2.031 178.015 175.900 0.139 0.000 1.154 78 Y CA 1.397 59.562 58.100 0.107 0.000 1.149 78 Y CB -0.498 37.853 38.460 -0.182 0.000 0.976 78 Y HN 0.134 nan 8.280 nan 0.000 0.505 79 D N -1.244 119.393 120.400 0.395 0.000 2.144 79 D HA -0.230 4.426 4.640 0.028 0.000 0.199 79 D C 1.968 178.381 176.300 0.188 0.000 0.984 79 D CA 1.584 55.761 54.000 0.295 0.000 0.834 79 D CB -0.853 40.074 40.800 0.212 0.000 0.955 79 D HN 0.500 nan 8.370 nan 0.000 0.465 80 Y N 0.500 120.849 120.300 0.082 0.000 2.097 80 Y HA -0.322 4.245 4.550 0.028 0.000 0.282 80 Y C 2.093 177.943 175.900 -0.083 0.000 1.152 80 Y CA 1.605 59.680 58.100 -0.042 0.000 1.136 80 Y CB -0.721 37.694 38.460 -0.075 0.000 0.975 80 Y HN -0.049 nan 8.280 nan 0.000 0.498 81 Y N 0.360 120.616 120.300 -0.074 0.000 2.181 81 Y HA -0.197 4.370 4.550 0.027 0.000 0.288 81 Y C 2.574 178.365 175.900 -0.182 0.000 1.146 81 Y CA 2.066 60.090 58.100 -0.126 0.000 1.164 81 Y CB -0.563 37.905 38.460 0.012 0.000 0.982 81 Y HN 0.102 nan 8.280 nan 0.000 0.515 82 K N 0.579 121.014 120.400 0.057 0.000 2.025 82 K HA -0.125 4.211 4.320 0.028 0.000 0.207 82 K C 1.583 178.149 176.600 -0.056 0.000 1.049 82 K CA 1.809 58.120 56.287 0.040 0.000 0.933 82 K CB -0.391 32.222 32.500 0.188 0.000 0.714 82 K HN 0.135 nan 8.250 nan 0.000 0.438 83 N N -0.471 118.169 118.700 -0.101 0.000 2.244 83 N HA -0.078 4.679 4.740 0.028 0.000 0.183 83 N C 1.434 176.752 175.510 -0.320 0.000 1.016 83 N CA 1.686 54.642 53.050 -0.158 0.000 0.866 83 N CB -0.279 38.141 38.487 -0.113 0.000 0.980 83 N HN 0.302 nan 8.380 nan 0.000 0.430 84 T N -0.486 113.705 114.554 -0.605 0.000 2.939 84 T HA 0.108 4.475 4.350 0.028 0.000 0.254 84 T C 0.892 174.982 174.700 -1.016 0.000 1.041 84 T CA 0.755 62.257 62.100 -0.998 0.000 1.142 84 T CB -0.005 67.810 68.868 -1.755 0.000 0.874 84 T HN 0.153 nan 8.240 nan 0.000 0.452 85 F N -0.148 119.579 119.950 -0.371 0.000 2.746 85 F HA 0.493 5.036 4.527 0.028 0.000 0.320 85 F C 1.696 177.380 175.800 -0.193 0.000 1.097 85 F CA -0.554 57.225 58.000 -0.367 0.000 1.195 85 F CB 0.017 38.503 39.000 -0.856 0.000 1.056 85 F HN 0.222 nan 8.300 nan 0.000 0.562 86 G N 1.524 110.314 108.800 -0.017 0.000 2.153 86 G HA2 -0.344 3.633 3.960 0.028 0.000 0.252 86 G HA3 -0.344 3.633 3.960 0.028 0.000 0.252 86 G C 0.448 175.364 174.900 0.027 0.000 0.994 86 G CA 0.023 45.129 45.100 0.011 0.000 0.698 86 G HN 0.400 nan 8.290 nan 0.000 0.521 87 R N 0.351 120.874 120.500 0.039 0.000 2.389 87 R HA 0.433 4.790 4.340 0.028 0.000 0.295 87 R C -0.345 175.898 176.300 -0.095 0.000 1.075 87 R CA -0.354 55.741 56.100 -0.009 0.000 1.005 87 R CB 0.369 30.686 30.300 0.027 0.000 0.987 87 R HN 0.135 nan 8.270 nan 0.000 0.452 88 E N 2.968 123.092 120.200 -0.127 0.000 2.028 88 E HA 0.151 4.518 4.350 0.028 0.000 0.266 88 E C -1.040 175.397 176.600 -0.273 0.000 0.962 88 E CA 0.174 56.503 56.400 -0.118 0.000 0.784 88 E CB 0.457 30.159 29.700 0.004 0.000 1.114 88 E HN 0.729 nan 8.360 nan 0.000 0.414 89 S N 2.381 117.672 115.700 -0.682 0.000 3.918 89 S HA -0.296 4.191 4.470 0.028 0.000 0.653 89 S C 0.683 175.022 174.600 -0.434 0.000 1.661 89 S CA 0.760 58.589 58.200 -0.619 0.000 1.805 89 S CB -1.016 62.101 63.200 -0.138 0.000 0.331 89 S HN 0.749 nan 8.310 nan 0.000 1.611 90 Y N 1.352 121.464 120.300 -0.313 0.000 2.256 90 Y HA 0.031 4.598 4.550 0.028 0.000 0.288 90 Y C 1.705 177.436 175.900 -0.282 0.000 1.155 90 Y CA 1.846 59.732 58.100 -0.356 0.000 1.203 90 Y CB -0.565 37.701 38.460 -0.324 0.000 0.980 90 Y HN 0.648 nan 8.280 nan 0.000 0.530 91 D N -1.693 118.225 120.400 -0.802 0.000 2.369 91 D HA -0.002 4.655 4.640 0.028 0.000 0.211 91 D C 0.386 176.410 176.300 -0.460 0.000 1.077 91 D CA 0.380 54.054 54.000 -0.542 0.000 0.842 91 D CB -0.639 39.834 40.800 -0.546 0.000 0.947 91 D HN 0.360 nan 8.370 nan 0.000 0.509 92 N N 0.021 118.461 118.700 -0.432 0.000 2.782 92 N HA -0.238 4.519 4.740 0.028 0.000 0.251 92 N C -0.731 174.481 175.510 -0.497 0.000 1.101 92 N CA 0.860 53.664 53.050 -0.411 0.000 0.764 92 N CB -2.108 36.137 38.487 -0.403 0.000 1.122 92 N HN 0.615 nan 8.380 nan 0.000 0.561 93 H N -1.714 117.262 119.070 -0.157 0.000 2.916 93 H HA 0.401 4.974 4.556 0.028 0.000 0.262 93 H C 1.277 176.571 175.328 -0.056 0.000 1.178 93 H CA 0.187 56.177 56.048 -0.096 0.000 1.090 93 H CB 0.577 30.277 29.762 -0.104 0.000 1.657 93 H HN 0.308 nan 8.280 nan 0.000 0.601 94 G N 1.222 110.043 108.800 0.035 0.000 2.198 94 G HA2 -0.325 3.652 3.960 0.028 0.000 0.260 94 G HA3 -0.325 3.652 3.960 0.028 0.000 0.260 94 G C 0.116 175.086 174.900 0.118 0.000 1.025 94 G CA 0.506 45.676 45.100 0.116 0.000 0.769 94 G HN 0.347 nan 8.290 nan 0.000 0.507 95 S N 1.515 117.237 115.700 0.037 0.000 2.585 95 S HA 0.489 4.976 4.470 0.028 0.000 0.273 95 S C -1.203 173.536 174.600 0.231 0.000 1.339 95 S CA -0.375 57.877 58.200 0.087 0.000 1.028 95 S CB 1.289 64.477 63.200 -0.020 0.000 0.906 95 S HN 0.450 nan 8.310 nan 0.000 0.528 96 P HA 0.238 nan 4.420 nan 0.000 0.274 96 P C -1.039 176.462 177.300 0.335 0.000 1.231 96 P CA -0.270 62.986 63.100 0.259 0.000 0.790 96 P CB 0.379 32.191 31.700 0.187 0.000 0.951 97 I N 2.717 123.462 120.570 0.293 0.000 2.354 97 I HA 0.217 4.404 4.170 0.028 0.000 0.286 97 I C 0.063 176.299 176.117 0.198 0.000 1.007 97 I CA -0.867 60.600 61.300 0.278 0.000 1.167 97 I CB 1.234 39.416 38.000 0.303 0.000 1.320 97 I HN 0.040 nan 8.210 nan 0.000 0.458 98 V N 5.603 125.598 119.914 0.134 0.000 2.398 98 V HA 0.431 4.568 4.120 0.028 0.000 0.286 98 V C 0.349 176.497 176.094 0.090 0.000 1.026 98 V CA -0.369 62.003 62.300 0.120 0.000 0.868 98 V CB 1.757 33.595 31.823 0.026 0.000 0.982 98 V HN 0.758 nan 8.190 nan 0.000 0.443 99 S N 5.803 121.609 115.700 0.176 0.000 2.456 99 S HA 0.693 5.180 4.470 0.028 0.000 0.316 99 S C -0.692 174.022 174.600 0.190 0.000 1.089 99 S CA -0.483 57.835 58.200 0.196 0.000 1.101 99 S CB 1.229 64.598 63.200 0.280 0.000 0.995 99 S HN 0.424 nan 8.310 nan 0.000 0.468 100 L N 3.732 125.011 121.223 0.093 0.000 2.282 100 L HA 0.554 4.911 4.340 0.028 0.000 0.288 100 L C 0.808 177.729 176.870 0.085 0.000 1.033 100 L CA -0.026 54.863 54.840 0.082 0.000 0.807 100 L CB 1.371 43.387 42.059 -0.072 0.000 1.209 100 L HN 0.782 nan 8.230 nan 0.000 0.423 101 T N -1.517 113.070 114.554 0.055 0.000 2.950 101 T HA 0.490 4.857 4.350 0.028 0.000 0.288 101 T C 0.023 174.678 174.700 -0.074 0.000 1.035 101 T CA -0.507 61.538 62.100 -0.093 0.000 1.028 101 T CB 1.131 69.793 68.868 -0.343 0.000 1.109 101 T HN 0.658 nan 8.240 nan 0.000 0.514 102 H N -1.893 117.274 119.070 0.161 0.000 2.862 102 H HA -0.106 4.466 4.556 0.028 0.000 0.290 102 H C -0.360 175.116 175.328 0.246 0.000 1.211 102 H CA 0.332 56.489 56.048 0.183 0.000 1.140 102 H CB -2.617 27.265 29.762 0.201 0.000 1.341 102 H HN 0.519 nan 8.280 nan 0.000 0.392 103 V N 1.988 121.992 119.914 0.150 0.000 2.299 103 V HA 0.086 4.222 4.120 0.028 0.000 0.255 103 V C 1.284 177.355 176.094 -0.037 0.000 1.100 103 V CA -0.112 62.134 62.300 -0.090 0.000 0.938 103 V CB 0.840 32.330 31.823 -0.555 0.000 1.139 103 V HN 0.376 nan 8.190 nan 0.000 0.490 104 N N 1.884 120.645 118.700 0.100 0.000 2.388 104 N HA 0.077 4.833 4.740 0.028 0.000 0.176 104 N C 0.242 175.517 175.510 -0.392 0.000 1.062 104 N CA 0.450 53.444 53.050 -0.094 0.000 0.895 104 N CB 0.478 38.957 38.487 -0.014 0.000 1.018 104 N HN 0.621 nan 8.380 nan 0.000 0.456 105 H N -0.714 118.474 119.070 0.197 0.000 3.018 105 H HA 0.233 4.806 4.556 0.028 0.000 0.334 105 H C -1.550 173.936 175.328 0.262 0.000 0.983 105 H CA -0.385 55.775 56.048 0.187 0.000 1.363 105 H CB 1.230 31.093 29.762 0.169 0.000 1.668 105 H HN 0.030 nan 8.280 nan 0.000 0.513 106 Y N 0.233 120.566 120.300 0.056 0.000 2.470 106 Y HA 0.367 4.933 4.550 0.028 0.000 0.341 106 Y C 0.899 176.794 175.900 -0.008 0.000 1.021 106 Y CA 0.306 58.387 58.100 -0.031 0.000 1.025 106 Y CB 1.766 40.086 38.460 -0.233 0.000 1.266 106 Y HN 0.890 nan 8.280 nan 0.000 0.448 107 G N 2.648 111.290 108.800 -0.263 0.000 2.233 107 G HA2 -0.026 3.951 3.960 0.028 0.000 0.270 107 G HA3 -0.026 3.951 3.960 0.028 0.000 0.270 107 G C 1.049 175.931 174.900 -0.030 0.000 1.011 107 G CA 1.147 46.151 45.100 -0.160 0.000 0.762 107 G HN 2.155 nan 8.290 nan 0.000 0.511 108 G N -2.416 106.395 108.800 0.017 0.000 2.195 108 G HA2 -0.154 3.822 3.960 0.028 0.000 0.246 108 G HA3 -0.154 3.822 3.960 0.028 0.000 0.246 108 G C 0.205 175.158 174.900 0.088 0.000 0.984 108 G CA 1.132 46.260 45.100 0.046 0.000 0.633 108 G HN 1.200 nan 8.290 nan 0.000 0.525 109 Q N 0.129 119.992 119.800 0.106 0.000 2.241 109 Q HA 0.577 4.934 4.340 0.028 0.000 0.262 109 Q C -0.756 175.331 176.000 0.145 0.000 1.014 109 Q CA -0.754 55.116 55.803 0.113 0.000 0.885 109 Q CB 1.498 30.277 28.738 0.069 0.000 1.311 109 Q HN 0.149 nan 8.270 nan 0.000 0.461 110 D N 0.441 120.907 120.400 0.109 0.000 2.336 110 D HA 0.042 4.698 4.640 0.028 0.000 0.249 110 D C -0.345 175.901 176.300 -0.089 0.000 1.213 110 D CA 0.194 54.182 54.000 -0.021 0.000 0.870 110 D CB 0.524 41.358 40.800 0.056 0.000 1.076 110 D HN 0.516 nan 8.370 nan 0.000 0.483 111 N N 2.878 121.473 118.700 -0.175 0.000 2.203 111 N HA 0.060 4.817 4.740 0.028 0.000 0.207 111 N C 1.474 176.899 175.510 -0.141 0.000 1.130 111 N CA -0.238 52.732 53.050 -0.133 0.000 0.861 111 N CB 0.170 38.577 38.487 -0.135 0.000 1.005 111 N HN 0.313 nan 8.380 nan 0.000 0.507 112 R N 0.228 120.632 120.500 -0.159 0.000 2.113 112 R HA -0.041 4.316 4.340 0.028 0.000 0.244 112 R C -0.136 176.138 176.300 -0.043 0.000 1.142 112 R CA 1.470 57.518 56.100 -0.087 0.000 0.953 112 R CB -0.067 30.194 30.300 -0.065 0.000 0.860 112 R HN 0.193 nan 8.270 nan 0.000 0.438 113 N N 0.789 119.472 118.700 -0.029 0.000 2.714 113 N HA 0.076 4.833 4.740 0.028 0.000 0.298 113 N C -1.329 174.041 175.510 -0.232 0.000 1.298 113 N CA 0.003 53.025 53.050 -0.047 0.000 1.007 113 N CB 0.465 39.092 38.487 0.233 0.000 1.318 113 N HN 0.228 nan 8.380 nan 0.000 0.516 114 N N -0.217 118.346 118.700 -0.229 0.000 2.396 114 N HA 0.676 5.433 4.740 0.028 0.000 0.275 114 N C -1.843 173.543 175.510 -0.207 0.000 1.218 114 N CA -0.570 52.346 53.050 -0.223 0.000 0.812 114 N CB 1.836 40.235 38.487 -0.145 0.000 1.592 114 N HN 0.051 nan 8.380 nan 0.000 0.480 115 A N 0.783 123.487 122.820 -0.194 0.000 2.475 115 A HA 0.985 5.322 4.320 0.028 0.000 0.301 115 A C -1.401 176.057 177.584 -0.210 0.000 1.059 115 A CA -0.185 51.712 52.037 -0.233 0.000 0.710 115 A CB 1.338 20.283 19.000 -0.092 0.000 1.288 115 A HN 0.985 nan 8.150 nan 0.000 0.408 116 A N 0.861 123.495 122.820 -0.309 0.000 2.605 116 A HA 0.623 4.960 4.320 0.028 0.000 0.294 116 A C -1.530 175.961 177.584 -0.155 0.000 1.062 116 A CA -0.314 51.625 52.037 -0.164 0.000 0.682 116 A CB 0.771 19.660 19.000 -0.184 0.000 1.278 116 A HN 1.625 nan 8.150 nan 0.000 0.410 117 W N 4.664 125.848 121.300 -0.193 0.000 2.335 117 W HA 0.534 5.210 4.660 0.027 0.000 0.307 117 W C -0.737 175.647 176.519 -0.226 0.000 1.117 117 W CA -0.553 56.675 57.345 -0.195 0.000 1.228 117 W CB 1.003 30.399 29.460 -0.106 0.000 1.240 117 W HN 0.692 nan 8.180 nan 0.000 0.468 118 I N 5.132 125.236 120.570 -0.776 0.000 3.207 118 I HA 0.454 4.640 4.170 0.028 0.000 0.343 118 I C 0.994 176.718 176.117 -0.654 0.000 1.378 118 I CA 0.179 61.140 61.300 -0.566 0.000 1.004 118 I CB 0.016 37.790 38.000 -0.377 0.000 1.836 118 I HN 0.728 nan 8.210 nan 0.000 0.513 119 G N 3.458 111.756 108.800 -0.837 0.000 2.498 119 G HA2 -0.346 3.630 3.960 0.028 0.000 0.229 119 G HA3 -0.346 3.630 3.960 0.028 0.000 0.229 119 G C 0.424 175.040 174.900 -0.473 0.000 1.156 119 G CA 0.607 45.471 45.100 -0.394 0.000 0.680 119 G HN 0.754 nan 8.290 nan 0.000 0.512 120 D N -0.299 119.611 120.400 -0.816 0.000 2.583 120 D HA 0.225 4.882 4.640 0.028 0.000 0.282 120 D C 0.365 176.228 176.300 -0.727 0.000 1.485 120 D CA 0.947 54.598 54.000 -0.582 0.000 0.834 120 D CB -0.315 40.383 40.800 -0.171 0.000 1.258 120 D HN 0.948 nan 8.370 nan 0.000 0.470 121 K N -0.842 118.896 120.400 -1.103 0.000 2.658 121 K HA 0.564 4.901 4.320 0.028 0.000 0.293 121 K C -1.625 174.544 176.600 -0.717 0.000 1.026 121 K CA -0.877 54.999 56.287 -0.685 0.000 0.871 121 K CB 1.303 33.571 32.500 -0.388 0.000 1.524 121 K HN -0.096 nan 8.250 nan 0.000 0.400 122 M N 2.177 121.555 119.600 -0.370 0.000 2.508 122 M HA 0.526 5.023 4.480 0.028 0.000 0.327 122 M C -0.574 175.458 176.300 -0.447 0.000 1.160 122 M CA -0.996 54.089 55.300 -0.357 0.000 0.980 122 M CB 1.898 34.391 32.600 -0.179 0.000 1.693 122 M HN 0.660 nan 8.290 nan 0.000 0.452 123 I N -0.687 119.510 120.570 -0.622 0.000 2.509 123 I HA 0.634 4.820 4.170 0.028 0.000 0.293 123 I C -1.885 173.834 176.117 -0.664 0.000 1.020 123 I CA -0.771 60.175 61.300 -0.589 0.000 1.088 123 I CB 1.647 39.211 38.000 -0.727 0.000 1.267 123 I HN 0.556 nan 8.210 nan 0.000 0.430 124 Y N 3.488 123.665 120.300 -0.204 0.000 2.406 124 Y HA 0.702 5.269 4.550 0.028 0.000 0.340 124 Y C 0.707 176.527 175.900 -0.134 0.000 0.975 124 Y CA -0.704 57.308 58.100 -0.147 0.000 1.056 124 Y CB 2.297 40.705 38.460 -0.087 0.000 1.210 124 Y HN 0.831 nan 8.280 nan 0.000 0.448 125 G N 0.900 109.706 108.800 0.010 0.000 2.562 125 G HA2 0.144 4.121 3.960 0.028 0.000 0.275 125 G HA3 0.144 4.121 3.960 0.028 0.000 0.275 125 G C 0.068 175.007 174.900 0.066 0.000 1.196 125 G CA -0.453 44.648 45.100 0.001 0.000 0.908 125 G HN 0.675 nan 8.290 nan 0.000 0.524 126 D N -0.305 120.154 120.400 0.099 0.000 2.348 126 D HA 0.215 4.872 4.640 0.028 0.000 0.211 126 D C 1.570 177.933 176.300 0.104 0.000 0.998 126 D CA 1.347 55.427 54.000 0.134 0.000 0.873 126 D CB 0.179 41.076 40.800 0.161 0.000 0.925 126 D HN 0.914 nan 8.370 nan 0.000 0.524 127 G N 2.012 110.862 108.800 0.083 0.000 2.733 127 G HA2 -0.210 3.766 3.960 0.028 0.000 0.686 127 G HA3 -0.210 3.766 3.960 0.028 0.000 0.686 127 G C 0.165 175.139 174.900 0.124 0.000 1.373 127 G CA -0.024 45.160 45.100 0.140 0.000 0.838 127 G HN 0.166 nan 8.290 nan 0.000 0.588 128 D N -0.385 120.099 120.400 0.139 0.000 2.340 128 D HA 0.383 5.039 4.640 0.028 0.000 0.220 128 D C 1.903 178.245 176.300 0.070 0.000 1.039 128 D CA 1.259 55.315 54.000 0.093 0.000 0.866 128 D CB -0.078 40.773 40.800 0.085 0.000 0.913 128 D HN 2.165 nan 8.370 nan 0.000 0.523 129 G N 0.597 109.443 108.800 0.077 0.000 2.268 129 G HA2 -0.396 3.581 3.960 0.028 0.000 0.240 129 G HA3 -0.396 3.581 3.960 0.028 0.000 0.240 129 G C 1.384 176.289 174.900 0.009 0.000 1.010 129 G CA 0.335 45.462 45.100 0.045 0.000 0.618 129 G HN 0.479 nan 8.290 nan 0.000 0.516 130 R N -0.926 119.568 120.500 -0.010 0.000 2.144 130 R HA 0.277 4.634 4.340 0.028 0.000 0.195 130 R C 2.519 178.724 176.300 -0.159 0.000 1.077 130 R CA 1.048 57.106 56.100 -0.069 0.000 1.120 130 R CB -0.643 29.624 30.300 -0.054 0.000 1.060 130 R HN 0.224 nan 8.270 nan 0.000 0.520 131 T N 0.584 115.053 114.554 -0.142 0.000 2.812 131 T HA 0.087 4.454 4.350 0.028 0.000 0.264 131 T C -0.148 174.243 174.700 -0.515 0.000 1.042 131 T CA 1.258 63.163 62.100 -0.326 0.000 1.140 131 T CB -0.012 68.788 68.868 -0.114 0.000 0.870 131 T HN -0.090 nan 8.240 nan 0.000 0.445 132 F N -0.793 119.135 119.950 -0.036 0.000 2.668 132 F HA 0.507 5.050 4.527 0.027 0.000 0.309 132 F C 0.190 175.996 175.800 0.011 0.000 1.117 132 F CA -1.208 56.797 58.000 0.008 0.000 0.951 132 F CB 1.808 40.845 39.000 0.063 0.000 1.323 132 F HN -0.251 nan 8.300 nan 0.000 0.451 133 T N -0.527 114.184 114.554 0.261 0.000 2.876 133 T HA 0.389 4.756 4.350 0.028 0.000 0.277 133 T C -0.309 174.481 174.700 0.151 0.000 0.997 133 T CA -0.793 61.400 62.100 0.154 0.000 0.966 133 T CB 0.448 69.377 68.868 0.102 0.000 1.312 133 T HN 0.578 nan 8.240 nan 0.000 0.598 134 N N 1.512 120.275 118.700 0.106 0.000 2.365 134 N HA -0.017 4.740 4.740 0.028 0.000 0.265 134 N C 0.857 176.394 175.510 0.044 0.000 1.288 134 N CA -0.319 52.777 53.050 0.078 0.000 0.869 134 N CB 0.438 38.965 38.487 0.067 0.000 1.071 134 N HN 0.355 nan 8.380 nan 0.000 0.480 135 L N 2.350 123.585 121.223 0.019 0.000 2.261 135 L HA -0.190 4.166 4.340 0.028 0.000 0.216 135 L C 2.322 179.167 176.870 -0.041 0.000 1.114 135 L CA 1.222 56.066 54.840 0.007 0.000 0.777 135 L CB -0.361 41.703 42.059 0.008 0.000 0.910 135 L HN 0.646 nan 8.230 nan 0.000 0.440 136 S N -1.513 114.025 115.700 -0.270 0.000 2.607 136 S HA 0.024 4.511 4.470 0.028 0.000 0.224 136 S C 1.924 176.499 174.600 -0.043 0.000 0.969 136 S CA 0.385 58.300 58.200 -0.475 0.000 0.927 136 S CB -0.510 62.209 63.200 -0.800 0.000 0.772 136 S HN 0.389 nan 8.310 nan 0.000 0.533 137 G N 0.729 109.547 108.800 0.031 0.000 2.679 137 G HA2 0.409 4.386 3.960 0.028 0.000 0.212 137 G HA3 0.409 4.386 3.960 0.028 0.000 0.212 137 G C 0.337 175.316 174.900 0.132 0.000 1.137 137 G CA 0.217 45.407 45.100 0.150 0.000 0.787 137 G HN 0.766 nan 8.290 nan 0.000 0.534 138 A N 1.124 123.951 122.820 0.011 0.000 2.258 138 A HA 0.461 4.798 4.320 0.028 0.000 0.316 138 A C 1.307 178.703 177.584 -0.312 0.000 1.279 138 A CA -0.381 51.584 52.037 -0.122 0.000 0.876 138 A CB 0.582 19.565 19.000 -0.028 0.000 1.170 138 A HN 0.202 nan 8.150 nan 0.000 0.520 139 N N 3.073 121.343 118.700 -0.716 0.000 2.223 139 N HA -0.239 4.518 4.740 0.028 0.000 0.185 139 N C 0.679 176.033 175.510 -0.259 0.000 1.016 139 N CA 1.993 54.583 53.050 -0.767 0.000 0.863 139 N CB -0.334 37.597 38.487 -0.928 0.000 0.983 139 N HN 0.698 nan 8.380 nan 0.000 0.429 140 D N 0.752 121.042 120.400 -0.184 0.000 2.178 140 D HA -0.075 4.582 4.640 0.028 0.000 0.202 140 D C 1.905 178.210 176.300 0.008 0.000 0.974 140 D CA 0.510 54.465 54.000 -0.076 0.000 0.841 140 D CB -0.629 40.127 40.800 -0.072 0.000 0.953 140 D HN 0.206 nan 8.370 nan 0.000 0.478 141 V N 0.624 120.537 119.914 -0.002 0.000 2.358 141 V HA -0.189 3.948 4.120 0.028 0.000 0.246 141 V C 2.801 179.003 176.094 0.179 0.000 1.047 141 V CA 1.146 63.480 62.300 0.057 0.000 1.035 141 V CB -0.313 31.539 31.823 0.048 0.000 0.658 141 V HN 0.124 nan 8.190 nan 0.000 0.452 142 V N 0.454 120.472 119.914 0.172 0.000 2.343 142 V HA -0.270 3.867 4.120 0.028 0.000 0.247 142 V C 2.713 178.950 176.094 0.238 0.000 1.051 142 V CA 2.093 64.558 62.300 0.274 0.000 1.036 142 V CB -1.136 30.840 31.823 0.255 0.000 0.654 142 V HN 0.561 nan 8.190 nan 0.000 0.451 143 A N -0.688 122.231 122.820 0.166 0.000 1.933 143 A HA -0.293 4.044 4.320 0.028 0.000 0.218 143 A C 2.084 179.774 177.584 0.177 0.000 1.175 143 A CA 2.223 54.360 52.037 0.167 0.000 0.628 143 A CB -0.842 18.212 19.000 0.089 0.000 0.814 143 A HN 0.781 nan 8.150 nan 0.000 0.444 144 H N -0.441 118.661 119.070 0.053 0.000 2.321 144 H HA -0.107 4.466 4.556 0.027 0.000 0.300 144 H C 2.019 177.304 175.328 -0.072 0.000 1.087 144 H CA 1.827 57.868 56.048 -0.012 0.000 1.319 144 H CB 0.117 29.882 29.762 0.005 0.000 1.379 144 H HN 0.366 nan 8.280 nan 0.000 0.501 145 E N 0.403 120.763 120.200 0.267 0.000 2.051 145 E HA -0.148 4.219 4.350 0.028 0.000 0.192 145 E C 2.352 179.002 176.600 0.084 0.000 0.991 145 E CA 0.979 57.538 56.400 0.265 0.000 0.799 145 E CB -0.495 29.367 29.700 0.270 0.000 0.748 145 E HN 0.516 nan 8.360 nan 0.000 0.449 146 I N 1.279 121.883 120.570 0.057 0.000 2.361 146 I HA -0.190 3.997 4.170 0.028 0.000 0.251 146 I C 1.855 177.760 176.117 -0.354 0.000 1.133 146 I CA 1.406 62.621 61.300 -0.142 0.000 1.413 146 I CB -0.359 37.677 38.000 0.060 0.000 1.073 146 I HN -0.034 nan 8.210 nan 0.000 0.424 147 T N -0.265 114.179 114.554 -0.182 0.000 2.915 147 T HA -0.161 4.206 4.350 0.028 0.000 0.269 147 T C 1.812 176.304 174.700 -0.347 0.000 1.071 147 T CA 1.298 63.280 62.100 -0.197 0.000 1.132 147 T CB -0.450 68.418 68.868 0.000 0.000 0.878 147 T HN 0.405 nan 8.240 nan 0.000 0.479 148 H N 0.726 119.552 119.070 -0.405 0.000 2.387 148 H HA 0.007 4.579 4.556 0.027 0.000 0.299 148 H C 2.594 177.423 175.328 -0.831 0.000 1.090 148 H CA 1.355 57.124 56.048 -0.465 0.000 1.332 148 H CB -0.756 28.808 29.762 -0.330 0.000 1.386 148 H HN 0.455 nan 8.280 nan 0.000 0.516 149 G N 0.064 108.018 108.800 -1.410 0.000 2.402 149 G HA2 -0.176 3.800 3.960 0.028 0.000 0.216 149 G HA3 -0.176 3.800 3.960 0.028 0.000 0.216 149 G C 1.985 176.598 174.900 -0.478 0.000 1.162 149 G CA 1.028 45.201 45.100 -1.545 0.000 0.777 149 G HN 0.298 nan 8.290 nan 0.000 0.539 150 V N 0.998 120.647 119.914 -0.441 0.000 2.287 150 V HA -0.201 3.936 4.120 0.028 0.000 0.248 150 V C 3.160 179.092 176.094 -0.270 0.000 1.053 150 V CA 2.396 64.494 62.300 -0.337 0.000 1.027 150 V CB -0.962 30.570 31.823 -0.485 0.000 0.646 150 V HN 0.381 nan 8.190 nan 0.000 0.447 151 T N -0.661 113.742 114.554 -0.252 0.000 2.746 151 T HA -0.290 4.077 4.350 0.028 0.000 0.267 151 T C 1.920 176.544 174.700 -0.127 0.000 1.039 151 T CA 1.926 63.912 62.100 -0.191 0.000 1.142 151 T CB -0.275 68.531 68.868 -0.104 0.000 0.866 151 T HN 0.597 nan 8.240 nan 0.000 0.444 152 Q N 0.340 120.081 119.800 -0.098 0.000 2.135 152 Q HA -0.178 4.179 4.340 0.028 0.000 0.204 152 Q C 1.922 177.921 176.000 -0.001 0.000 0.981 152 Q CA 1.224 57.020 55.803 -0.011 0.000 0.856 152 Q CB -0.011 28.766 28.738 0.065 0.000 0.902 152 Q HN 0.388 nan 8.270 nan 0.000 0.425 153 Q N -0.262 119.524 119.800 -0.024 0.000 2.403 153 Q HA 0.014 4.371 4.340 0.028 0.000 0.203 153 Q C 1.264 177.203 176.000 -0.101 0.000 0.932 153 Q CA 1.180 56.963 55.803 -0.034 0.000 0.945 153 Q CB 0.935 29.651 28.738 -0.037 0.000 1.045 153 Q HN 0.599 nan 8.270 nan 0.000 0.511 154 T N -3.557 110.913 114.554 -0.139 0.000 2.995 154 T HA 0.366 4.733 4.350 0.028 0.000 0.170 154 T C 1.758 176.368 174.700 -0.149 0.000 0.844 154 T CA 0.427 62.420 62.100 -0.178 0.000 1.137 154 T CB -0.619 68.087 68.868 -0.271 0.000 2.193 154 T HN -0.038 nan 8.240 nan 0.000 0.384 155 A N 1.713 124.426 122.820 -0.178 0.000 1.969 155 A HA 0.101 4.437 4.320 0.028 0.000 0.218 155 A C 1.425 178.961 177.584 -0.079 0.000 1.169 155 A CA 1.772 53.727 52.037 -0.136 0.000 0.635 155 A CB -1.482 17.411 19.000 -0.180 0.000 0.810 155 A HN 0.974 nan 8.150 nan 0.000 0.445 156 N N -1.588 117.070 118.700 -0.071 0.000 2.738 156 N HA -0.136 4.621 4.740 0.028 0.000 0.249 156 N C -0.670 174.847 175.510 0.011 0.000 1.047 156 N CA 0.528 53.566 53.050 -0.020 0.000 0.707 156 N CB -2.141 36.340 38.487 -0.010 0.000 0.937 156 N HN 0.463 nan 8.380 nan 0.000 0.545 157 L N 0.616 121.849 121.223 0.016 0.000 2.601 157 L HA -0.032 4.325 4.340 0.028 0.000 0.277 157 L C 1.154 178.086 176.870 0.103 0.000 1.219 157 L CA 0.592 55.468 54.840 0.060 0.000 0.915 157 L CB 0.149 42.261 42.059 0.088 0.000 1.160 157 L HN 0.269 nan 8.230 nan 0.000 0.494 158 E N 2.075 122.329 120.200 0.090 0.000 2.414 158 E HA -0.103 4.264 4.350 0.028 0.000 0.263 158 E C -0.678 176.017 176.600 0.159 0.000 1.000 158 E CA 0.005 56.470 56.400 0.108 0.000 0.914 158 E CB 0.437 30.179 29.700 0.070 0.000 0.948 158 E HN 0.320 nan 8.360 nan 0.000 0.444 159 Y N 4.997 125.313 120.300 0.027 0.000 2.724 159 Y HA 0.063 4.631 4.550 0.031 0.000 0.354 159 Y C -0.375 175.543 175.900 0.029 0.000 1.270 159 Y CA 0.141 58.257 58.100 0.026 0.000 1.902 159 Y CB -0.562 37.903 38.460 0.008 0.000 1.981 159 Y HN 0.290 nan 8.280 nan 0.000 0.428 160 K N 1.691 122.057 120.400 -0.055 0.000 2.610 160 K HA 0.310 4.646 4.320 0.028 0.000 0.267 160 K C -0.921 175.646 176.600 -0.056 0.000 0.943 160 K CA -0.825 55.425 56.287 -0.062 0.000 0.862 160 K CB 1.295 33.806 32.500 0.017 0.000 1.376 160 K HN 0.228 nan 8.250 nan 0.000 0.412 161 D N 1.309 121.677 120.400 -0.053 0.000 3.321 161 D HA -0.295 4.362 4.640 0.028 0.000 0.178 161 D C 0.936 177.206 176.300 -0.051 0.000 1.208 161 D CA 1.740 55.728 54.000 -0.021 0.000 1.074 161 D CB -0.443 40.359 40.800 0.004 0.000 0.560 161 D HN 0.843 nan 8.370 nan 0.000 0.618 162 Q N 0.088 119.813 119.800 -0.124 0.000 2.084 162 Q HA -0.121 4.235 4.340 0.028 0.000 0.202 162 Q C 2.427 178.386 176.000 -0.069 0.000 0.978 162 Q CA 2.225 57.833 55.803 -0.325 0.000 0.844 162 Q CB -0.180 28.161 28.738 -0.661 0.000 0.898 162 Q HN 0.552 nan 8.270 nan 0.000 0.426 163 S N -0.151 115.541 115.700 -0.014 0.000 2.399 163 S HA -0.101 4.385 4.470 0.028 0.000 0.231 163 S C 2.017 176.674 174.600 0.096 0.000 1.022 163 S CA 1.049 59.296 58.200 0.078 0.000 0.983 163 S CB -0.647 62.586 63.200 0.056 0.000 0.803 163 S HN 0.454 nan 8.310 nan 0.000 0.480 164 G N 1.474 110.274 108.800 -0.001 0.000 2.402 164 G HA2 0.128 4.104 3.960 0.028 0.000 0.216 164 G HA3 0.128 4.104 3.960 0.028 0.000 0.216 164 G C 1.652 176.480 174.900 -0.119 0.000 1.162 164 G CA 0.663 45.675 45.100 -0.146 0.000 0.777 164 G HN 0.757 nan 8.290 nan 0.000 0.539 165 A N 0.365 123.190 122.820 0.008 0.000 1.969 165 A HA 0.166 4.502 4.320 0.028 0.000 0.218 165 A C 2.392 180.135 177.584 0.265 0.000 1.169 165 A CA 0.980 53.093 52.037 0.126 0.000 0.635 165 A CB -0.312 18.869 19.000 0.302 0.000 0.810 165 A HN 0.356 nan 8.150 nan 0.000 0.445 166 L N -0.360 121.098 121.223 0.392 0.000 2.072 166 L HA -0.165 4.192 4.340 0.028 0.000 0.205 166 L C 2.620 179.768 176.870 0.463 0.000 1.079 166 L CA 1.258 56.380 54.840 0.471 0.000 0.752 166 L CB -0.533 41.851 42.059 0.542 0.000 0.906 166 L HN 0.504 nan 8.230 nan 0.000 0.436 167 N N 0.268 119.171 118.700 0.338 0.000 2.043 167 N HA -0.242 4.515 4.740 0.028 0.000 0.193 167 N C 1.732 177.443 175.510 0.334 0.000 1.037 167 N CA 1.587 54.844 53.050 0.345 0.000 0.851 167 N CB 0.013 38.719 38.487 0.366 0.000 1.027 167 N HN 0.203 nan 8.380 nan 0.000 0.422 168 E N 0.495 120.852 120.200 0.263 0.000 2.058 168 E HA -0.128 4.239 4.350 0.028 0.000 0.194 168 E C 1.971 178.635 176.600 0.107 0.000 0.997 168 E CA 0.741 57.252 56.400 0.184 0.000 0.801 168 E CB -0.754 28.976 29.700 0.050 0.000 0.746 168 E HN 0.332 nan 8.360 nan 0.000 0.450 169 S N -0.415 115.358 115.700 0.121 0.000 2.370 169 S HA -0.155 4.332 4.470 0.028 0.000 0.226 169 S C 1.909 176.505 174.600 -0.007 0.000 1.033 169 S CA 1.004 59.220 58.200 0.027 0.000 1.011 169 S CB -0.338 62.855 63.200 -0.013 0.000 0.852 169 S HN 0.176 nan 8.310 nan 0.000 0.457 170 F N 1.628 121.646 119.950 0.113 0.000 2.171 170 F HA -0.046 4.498 4.527 0.028 0.000 0.300 170 F C 2.891 178.766 175.800 0.124 0.000 1.090 170 F CA 1.435 59.554 58.000 0.199 0.000 1.293 170 F CB -0.587 38.566 39.000 0.255 0.000 1.013 170 F HN 0.174 nan 8.300 nan 0.000 0.486 171 S N -0.509 115.208 115.700 0.028 0.000 2.402 171 S HA -0.174 4.312 4.470 0.028 0.000 0.229 171 S C 1.589 176.124 174.600 -0.108 0.000 1.021 171 S CA 1.339 59.341 58.200 -0.331 0.000 0.974 171 S CB -0.266 62.134 63.200 -1.335 0.000 0.800 171 S HN 0.332 nan 8.310 nan 0.000 0.484 172 D N 0.798 121.203 120.400 0.009 0.000 2.123 172 D HA -0.003 4.654 4.640 0.028 0.000 0.200 172 D C 2.036 178.288 176.300 -0.079 0.000 0.976 172 D CA 0.610 54.663 54.000 0.088 0.000 0.831 172 D CB -0.375 40.462 40.800 0.062 0.000 0.974 172 D HN 0.173 nan 8.370 nan 0.000 0.469 173 V N 0.518 120.298 119.914 -0.224 0.000 2.295 173 V HA -0.222 3.914 4.120 0.028 0.000 0.246 173 V C 2.118 177.716 176.094 -0.826 0.000 1.049 173 V CA 1.333 63.277 62.300 -0.594 0.000 1.024 173 V CB -0.567 30.771 31.823 -0.808 0.000 0.648 173 V HN 0.089 nan 8.190 nan 0.000 0.447 174 F N 1.223 121.007 119.950 -0.277 0.000 2.293 174 F HA 0.038 4.582 4.527 0.028 0.000 0.300 174 F C 2.334 178.033 175.800 -0.169 0.000 1.086 174 F CA 1.253 59.198 58.000 -0.091 0.000 1.375 174 F CB -0.978 38.162 39.000 0.233 0.000 1.045 174 F HN 0.194 nan 8.300 nan 0.000 0.516 175 G N -1.113 107.690 108.800 0.005 0.000 2.422 175 G HA2 -0.343 3.634 3.960 0.028 0.000 0.218 175 G HA3 -0.343 3.634 3.960 0.028 0.000 0.218 175 G C 1.548 176.369 174.900 -0.131 0.000 1.146 175 G CA 0.880 45.973 45.100 -0.013 0.000 0.769 175 G HN 0.429 nan 8.290 nan 0.000 0.547 176 Y N 0.842 120.955 120.300 -0.311 0.000 2.200 176 Y HA 0.003 4.570 4.550 0.029 0.000 0.290 176 Y C 2.325 178.039 175.900 -0.311 0.000 1.137 176 Y CA 0.995 58.884 58.100 -0.351 0.000 1.163 176 Y CB -0.348 37.858 38.460 -0.424 0.000 0.988 176 Y HN 0.131 nan 8.280 nan 0.000 0.518 177 F N -0.511 119.122 119.950 -0.529 0.000 2.202 177 F HA -0.207 4.338 4.527 0.029 0.000 0.301 177 F C 2.416 177.742 175.800 -0.790 0.000 1.082 177 F CA 1.136 58.741 58.000 -0.657 0.000 1.313 177 F CB -1.341 37.382 39.000 -0.462 0.000 1.024 177 F HN -0.013 nan 8.300 nan 0.000 0.495 178 V N -0.414 119.163 119.914 -0.562 0.000 2.302 178 V HA -0.177 3.959 4.120 0.028 0.000 0.243 178 V C 0.833 176.724 176.094 -0.338 0.000 1.036 178 V CA 1.753 63.759 62.300 -0.490 0.000 1.020 178 V CB -0.376 31.247 31.823 -0.332 0.000 0.657 178 V HN 0.095 nan 8.190 nan 0.000 0.453 179 D N 0.807 121.008 120.400 -0.332 0.000 2.767 179 D HA 0.041 4.698 4.640 0.028 0.000 0.241 179 D C 0.575 176.622 176.300 -0.421 0.000 1.187 179 D CA -0.268 53.562 54.000 -0.283 0.000 0.999 179 D CB -0.134 40.545 40.800 -0.202 0.000 1.042 179 D HN 0.494 nan 8.370 nan 0.000 0.510 180 D N 0.751 120.827 120.400 -0.539 0.000 2.332 180 D HA -0.137 4.520 4.640 0.028 0.000 0.244 180 D C 0.911 176.979 176.300 -0.387 0.000 1.136 180 D CA 0.108 53.629 54.000 -0.799 0.000 0.884 180 D CB -0.279 40.084 40.800 -0.728 0.000 0.906 180 D HN 0.694 nan 8.370 nan 0.000 0.520 181 E N 0.470 120.529 120.200 -0.235 0.000 2.442 181 E HA 0.030 4.397 4.350 0.028 0.000 0.195 181 E C -0.443 176.102 176.600 -0.092 0.000 1.030 181 E CA 0.028 56.353 56.400 -0.125 0.000 0.869 181 E CB -0.252 29.398 29.700 -0.085 0.000 0.857 181 E HN 0.465 nan 8.360 nan 0.000 0.505 182 D N -1.683 118.652 120.400 -0.109 0.000 2.622 182 D HA 0.177 4.834 4.640 0.028 0.000 0.255 182 D C -0.807 175.441 176.300 -0.087 0.000 1.246 182 D CA -0.854 53.107 54.000 -0.065 0.000 0.795 182 D CB 0.081 40.883 40.800 0.004 0.000 1.369 182 D HN -0.104 nan 8.370 nan 0.000 0.425 183 F N -0.104 119.907 119.950 0.102 0.000 2.639 183 F HA 0.383 4.927 4.527 0.029 0.000 0.300 183 F C -0.141 175.644 175.800 -0.026 0.000 1.109 183 F CA -0.285 57.714 58.000 -0.002 0.000 1.335 183 F CB 0.173 39.122 39.000 -0.086 0.000 1.014 183 F HN 0.064 nan 8.300 nan 0.000 0.537 184 L N 0.401 121.694 121.223 0.117 0.000 2.352 184 L HA 0.520 4.877 4.340 0.028 0.000 0.269 184 L C -0.278 176.574 176.870 -0.030 0.000 1.034 184 L CA -1.149 53.705 54.840 0.023 0.000 0.806 184 L CB 1.469 43.529 42.059 0.001 0.000 1.244 184 L HN -0.045 nan 8.230 nan 0.000 0.447 185 M N 1.346 120.881 119.600 -0.108 0.000 2.227 185 M HA 0.546 5.043 4.480 0.028 0.000 0.335 185 M C 0.391 176.608 176.300 -0.138 0.000 1.053 185 M CA -0.012 55.225 55.300 -0.105 0.000 0.973 185 M CB 1.095 33.634 32.600 -0.102 0.000 1.623 185 M HN 0.685 nan 8.290 nan 0.000 0.434 186 G N 3.240 111.996 108.800 -0.074 0.000 2.153 186 G HA2 -0.266 3.711 3.960 0.028 0.000 0.252 186 G HA3 -0.266 3.711 3.960 0.028 0.000 0.252 186 G C 0.668 175.589 174.900 0.036 0.000 0.994 186 G CA 0.680 45.775 45.100 -0.009 0.000 0.698 186 G HN 0.931 nan 8.290 nan 0.000 0.521 187 E N 0.659 120.854 120.200 -0.008 0.000 2.171 187 E HA -0.176 4.191 4.350 0.028 0.000 0.197 187 E C 1.305 177.938 176.600 0.054 0.000 0.997 187 E CA 1.722 58.136 56.400 0.025 0.000 0.810 187 E CB -0.386 29.316 29.700 0.004 0.000 0.738 187 E HN 0.431 nan 8.360 nan 0.000 0.467 188 D N 0.790 121.214 120.400 0.040 0.000 2.269 188 D HA -0.072 4.585 4.640 0.028 0.000 0.208 188 D C 1.997 178.345 176.300 0.081 0.000 0.963 188 D CA 1.684 55.709 54.000 0.043 0.000 0.864 188 D CB 0.335 41.143 40.800 0.013 0.000 0.936 188 D HN 0.377 nan 8.370 nan 0.000 0.505 189 V N -2.904 117.094 119.914 0.140 0.000 3.612 189 V HA 0.212 4.349 4.120 0.028 0.000 0.268 189 V C 0.466 176.738 176.094 0.296 0.000 1.365 189 V CA -0.544 61.884 62.300 0.214 0.000 1.044 189 V CB -0.773 31.196 31.823 0.243 0.000 0.820 189 V HN -0.086 nan 8.190 nan 0.000 0.444 190 Y N 4.325 124.673 120.300 0.080 0.000 2.442 190 Y HA 0.398 4.965 4.550 0.028 0.000 0.330 190 Y C 1.361 177.151 175.900 -0.184 0.000 1.129 190 Y CA 0.523 58.511 58.100 -0.186 0.000 1.365 190 Y CB 0.203 38.536 38.460 -0.210 0.000 1.233 190 Y HN 0.646 nan 8.280 nan 0.000 0.529 191 T N 5.387 119.416 114.554 -0.876 0.000 3.219 191 T HA -0.137 4.230 4.350 0.028 0.000 0.433 191 T C -2.573 171.966 174.700 -0.268 0.000 0.771 191 T CA -0.289 61.441 62.100 -0.616 0.000 2.178 191 T CB -1.865 66.569 68.868 -0.723 0.000 1.666 191 T HN 0.567 nan 8.240 nan 0.000 0.607 192 P HA 0.317 nan 4.420 nan 0.000 0.264 192 P C 1.485 178.745 177.300 -0.066 0.000 1.183 192 P CA 1.237 64.298 63.100 -0.065 0.000 0.763 192 P CB 0.482 32.169 31.700 -0.021 0.000 0.807 193 G N 2.506 111.280 108.800 -0.043 0.000 2.299 193 G HA2 -0.253 3.723 3.960 0.028 0.000 0.237 193 G HA3 -0.253 3.723 3.960 0.028 0.000 0.237 193 G C 0.202 175.077 174.900 -0.041 0.000 1.027 193 G CA 0.237 45.315 45.100 -0.036 0.000 0.619 193 G HN 0.716 nan 8.290 nan 0.000 0.513 194 K N 2.035 122.396 120.400 -0.064 0.000 2.292 194 K HA 0.469 4.806 4.320 0.028 0.000 0.270 194 K C 0.755 177.336 176.600 -0.031 0.000 1.062 194 K CA -0.255 55.997 56.287 -0.057 0.000 0.916 194 K CB 0.343 32.786 32.500 -0.096 0.000 1.166 194 K HN 0.607 nan 8.250 nan 0.000 0.458 195 E N 2.703 122.899 120.200 -0.007 0.000 2.374 195 E HA 0.267 4.633 4.350 0.028 0.000 0.260 195 E C 0.547 177.169 176.600 0.036 0.000 1.101 195 E CA -0.069 56.339 56.400 0.014 0.000 0.907 195 E CB 0.809 30.517 29.700 0.013 0.000 1.014 195 E HN 0.723 nan 8.360 nan 0.000 0.427 196 G N 1.865 110.699 108.800 0.056 0.000 2.179 196 G HA2 -0.256 3.721 3.960 0.028 0.000 0.260 196 G HA3 -0.256 3.721 3.960 0.028 0.000 0.260 196 G C -0.321 174.674 174.900 0.159 0.000 0.977 196 G CA 0.526 45.679 45.100 0.089 0.000 0.641 196 G HN 0.916 nan 8.290 nan 0.000 0.533 197 D N -0.327 120.172 120.400 0.165 0.000 2.525 197 D HA 0.935 5.592 4.640 0.028 0.000 0.249 197 D C 0.275 176.635 176.300 0.100 0.000 1.072 197 D CA -0.141 54.014 54.000 0.258 0.000 1.067 197 D CB 1.363 42.356 40.800 0.321 0.000 1.282 197 D HN 1.374 nan 8.370 nan 0.000 0.587 198 A N -1.164 121.523 122.820 -0.221 0.000 2.511 198 A HA 0.404 4.741 4.320 0.028 0.000 0.293 198 A C 0.164 177.115 177.584 -1.055 0.000 1.098 198 A CA -0.714 51.029 52.037 -0.489 0.000 0.643 198 A CB -0.086 18.629 19.000 -0.473 0.000 1.302 198 A HN 0.473 nan 8.150 nan 0.000 0.446 199 L N -0.686 120.015 121.223 -0.870 0.000 2.095 199 L HA 0.182 4.538 4.340 0.028 0.000 0.204 199 L C 1.075 177.559 176.870 -0.644 0.000 1.080 199 L CA 1.104 55.471 54.840 -0.788 0.000 0.759 199 L CB -0.170 41.631 42.059 -0.430 0.000 0.914 199 L HN 0.639 nan 8.230 nan 0.000 0.439 200 R N -1.550 118.601 120.500 -0.581 0.000 2.764 200 R HA 0.424 4.781 4.340 0.028 0.000 0.270 200 R C -1.181 175.016 176.300 -0.172 0.000 1.014 200 R CA -0.441 55.489 56.100 -0.283 0.000 0.904 200 R CB 2.216 32.452 30.300 -0.107 0.000 1.236 200 R HN -0.173 nan 8.270 nan 0.000 0.466 201 S N 1.036 116.816 115.700 0.133 0.000 2.561 201 S HA 0.331 4.817 4.470 0.028 0.000 0.303 201 S C 0.525 175.108 174.600 -0.028 0.000 1.110 201 S CA -0.648 57.633 58.200 0.134 0.000 1.034 201 S CB 1.368 64.749 63.200 0.303 0.000 1.010 201 S HN 0.686 nan 8.310 nan 0.000 0.482 202 M N 2.971 122.520 119.600 -0.086 0.000 2.334 202 M HA -0.005 4.491 4.480 0.028 0.000 0.266 202 M C 2.183 178.154 176.300 -0.548 0.000 1.082 202 M CA 1.117 56.285 55.300 -0.219 0.000 1.141 202 M CB -0.275 32.256 32.600 -0.116 0.000 1.380 202 M HN 0.829 nan 8.290 nan 0.000 0.440 203 S N -0.068 115.183 115.700 -0.748 0.000 2.414 203 S HA -0.022 4.464 4.470 0.028 0.000 0.227 203 S C 0.845 174.958 174.600 -0.812 0.000 1.022 203 S CA 0.709 58.054 58.200 -1.425 0.000 0.958 203 S CB -0.165 62.382 63.200 -1.089 0.000 0.797 203 S HN 0.432 nan 8.310 nan 0.000 0.493 204 N N 1.171 119.616 118.700 -0.424 0.000 2.722 204 N HA 0.414 5.171 4.740 0.028 0.000 0.242 204 N C -2.795 172.612 175.510 -0.173 0.000 1.398 204 N CA -1.975 50.907 53.050 -0.280 0.000 0.755 204 N CB 1.390 39.734 38.487 -0.238 0.000 1.268 204 N HN -0.122 nan 8.380 nan 0.000 0.522 205 P HA -0.117 nan 4.420 nan 0.000 0.216 205 P C 0.652 177.917 177.300 -0.058 0.000 1.153 205 P CA 1.291 64.348 63.100 -0.071 0.000 0.858 205 P CB 0.475 32.117 31.700 -0.097 0.000 0.789 206 E N -0.598 119.540 120.200 -0.103 0.000 2.209 206 E HA -0.234 4.132 4.350 0.028 0.000 0.196 206 E C 2.109 178.605 176.600 -0.172 0.000 0.993 206 E CA 0.923 57.258 56.400 -0.108 0.000 0.819 206 E CB -0.697 28.939 29.700 -0.106 0.000 0.745 206 E HN 0.366 nan 8.360 nan 0.000 0.477 207 Q N -0.619 119.016 119.800 -0.276 0.000 2.152 207 Q HA -0.173 4.184 4.340 0.028 0.000 0.206 207 Q C 0.293 175.851 176.000 -0.736 0.000 0.985 207 Q CA 1.301 56.773 55.803 -0.552 0.000 0.863 207 Q CB 0.020 28.309 28.738 -0.749 0.000 0.904 207 Q HN 0.320 nan 8.270 nan 0.000 0.422 208 F N -1.083 118.827 119.950 -0.066 0.000 2.772 208 F HA 0.396 4.939 4.527 0.027 0.000 0.302 208 F C 0.909 176.675 175.800 -0.056 0.000 1.136 208 F CA 0.168 58.131 58.000 -0.063 0.000 1.322 208 F CB 1.051 40.001 39.000 -0.084 0.000 0.967 208 F HN 0.132 nan 8.300 nan 0.000 0.513 209 G N 0.642 109.457 108.800 0.025 0.000 2.160 209 G HA2 -0.253 3.724 3.960 0.028 0.000 0.244 209 G HA3 -0.253 3.724 3.960 0.028 0.000 0.244 209 G C 0.012 174.917 174.900 0.009 0.000 1.022 209 G CA -0.303 44.805 45.100 0.013 0.000 0.741 209 G HN 0.412 nan 8.290 nan 0.000 0.508 210 Q N 0.147 119.948 119.800 0.003 0.000 2.345 210 Q HA 0.514 4.871 4.340 0.028 0.000 0.268 210 Q C -2.417 173.564 176.000 -0.033 0.000 1.054 210 Q CA -2.069 53.726 55.803 -0.013 0.000 0.835 210 Q CB 2.905 31.640 28.738 -0.005 0.000 1.339 210 Q HN 0.257 nan 8.270 nan 0.000 0.447 211 P HA 0.028 nan 4.420 nan 0.000 0.277 211 P C -0.254 177.027 177.300 -0.032 0.000 1.240 211 P CA -0.139 62.949 63.100 -0.020 0.000 0.798 211 P CB 1.222 32.918 31.700 -0.006 0.000 0.979 212 S N -0.367 115.322 115.700 -0.019 0.000 2.666 212 S HA 0.173 4.659 4.470 0.028 0.000 0.239 212 S C 0.120 174.714 174.600 -0.011 0.000 1.031 212 S CA -0.056 58.109 58.200 -0.058 0.000 1.015 212 S CB -0.583 62.565 63.200 -0.086 0.000 0.981 212 S HN 0.693 nan 8.310 nan 0.000 0.547 213 H N -0.161 118.884 119.070 -0.042 0.000 2.930 213 H HA 0.479 5.051 4.556 0.027 0.000 0.371 213 H C 0.877 176.242 175.328 0.062 0.000 1.169 213 H CA -0.860 55.181 56.048 -0.011 0.000 1.157 213 H CB 1.051 30.806 29.762 -0.013 0.000 1.789 213 H HN -0.118 nan 8.280 nan 0.000 0.547 214 M N 2.749 122.363 119.600 0.024 0.000 2.260 214 M HA -0.145 4.352 4.480 0.028 0.000 0.261 214 M C 1.814 178.305 176.300 0.317 0.000 1.066 214 M CA 1.486 56.904 55.300 0.197 0.000 1.082 214 M CB -0.773 31.876 32.600 0.082 0.000 1.388 214 M HN 0.695 nan 8.290 nan 0.000 0.419 215 K N -0.904 119.783 120.400 0.479 0.000 2.442 215 K HA -0.109 4.228 4.320 0.028 0.000 0.198 215 K C 0.152 176.866 176.600 0.191 0.000 1.042 215 K CA 1.164 57.608 56.287 0.262 0.000 0.958 215 K CB -0.061 32.499 32.500 0.099 0.000 0.766 215 K HN 0.257 nan 8.250 nan 0.000 0.474 216 D N 0.122 120.643 120.400 0.201 0.000 2.501 216 D HA 0.006 4.663 4.640 0.028 0.000 0.224 216 D C -0.749 175.627 176.300 0.128 0.000 1.202 216 D CA -0.423 53.657 54.000 0.133 0.000 0.829 216 D CB -0.041 40.807 40.800 0.080 0.000 1.023 216 D HN 0.160 nan 8.370 nan 0.000 0.499 217 Y N 1.873 122.187 120.300 0.023 0.000 2.717 217 Y HA 0.002 4.565 4.550 0.022 0.000 0.330 217 Y C 0.104 175.887 175.900 -0.196 0.000 1.217 217 Y CA 0.174 58.209 58.100 -0.109 0.000 1.506 217 Y CB 0.603 38.938 38.460 -0.208 0.000 1.268 217 Y HN -0.287 nan 8.280 nan 0.000 0.561 218 V N 8.418 127.992 119.914 -0.568 0.000 2.368 218 V HA 0.032 4.169 4.120 0.028 0.000 0.266 218 V C -0.803 175.050 176.094 -0.402 0.000 1.045 218 V CA -0.534 61.561 62.300 -0.342 0.000 0.899 218 V CB -0.495 31.183 31.823 -0.241 0.000 1.006 218 V HN 0.564 nan 8.190 nan 0.000 0.470 219 Y N 3.627 123.953 120.300 0.043 0.000 2.452 219 Y HA 0.550 5.105 4.550 0.008 0.000 0.348 219 Y C 0.720 176.641 175.900 0.036 0.000 0.985 219 Y CA 0.261 58.421 58.100 0.099 0.000 1.214 219 Y CB 1.469 40.011 38.460 0.137 0.000 1.136 219 Y HN 0.671 nan 8.280 nan 0.000 0.523 220 T N 1.127 115.753 114.554 0.119 0.000 2.762 220 T HA 0.297 4.663 4.350 0.028 0.000 0.301 220 T C 0.374 175.113 174.700 0.065 0.000 1.299 220 T CA -0.519 61.626 62.100 0.075 0.000 1.005 220 T CB 1.480 70.363 68.868 0.025 0.000 1.377 220 T HN 0.682 nan 8.240 nan 0.000 0.504 221 E N -0.055 120.177 120.200 0.053 0.000 2.290 221 E HA 0.161 4.528 4.350 0.028 0.000 0.197 221 E C 0.227 176.851 176.600 0.041 0.000 0.948 221 E CA -0.124 56.305 56.400 0.048 0.000 0.895 221 E CB 0.310 30.038 29.700 0.046 0.000 0.865 221 E HN 0.309 nan 8.360 nan 0.000 0.486 222 K N 1.581 122.004 120.400 0.037 0.000 2.286 222 K HA -0.056 4.281 4.320 0.028 0.000 0.256 222 K C 0.150 176.775 176.600 0.043 0.000 0.999 222 K CA 0.209 56.520 56.287 0.039 0.000 0.908 222 K CB 0.228 32.748 32.500 0.035 0.000 0.981 222 K HN -0.005 nan 8.250 nan 0.000 0.500 223 D N 1.322 121.761 120.400 0.065 0.000 2.701 223 D HA -0.216 4.440 4.640 0.028 0.000 0.235 223 D C -0.702 175.641 176.300 0.071 0.000 1.155 223 D CA 0.818 54.879 54.000 0.102 0.000 0.649 223 D CB -1.277 39.591 40.800 0.113 0.000 1.050 223 D HN 0.712 nan 8.370 nan 0.000 0.425 224 N N -1.231 117.507 118.700 0.064 0.000 2.725 224 N HA -0.187 4.570 4.740 0.028 0.000 0.249 224 N C 0.945 176.447 175.510 -0.013 0.000 1.103 224 N CA 1.837 54.907 53.050 0.034 0.000 0.707 224 N CB -1.464 37.043 38.487 0.034 0.000 1.043 224 N HN 1.166 nan 8.380 nan 0.000 0.553 225 G N -1.654 107.147 108.800 0.001 0.000 2.130 225 G HA2 0.063 4.039 3.960 0.028 0.000 0.216 225 G HA3 0.063 4.039 3.960 0.028 0.000 0.216 225 G C 0.756 175.615 174.900 -0.070 0.000 0.999 225 G CA 0.705 45.798 45.100 -0.010 0.000 0.686 225 G HN 1.530 nan 8.290 nan 0.000 0.515 226 G N -1.865 106.896 108.800 -0.064 0.000 2.212 226 G HA2 -0.006 3.971 3.960 0.028 0.000 0.255 226 G HA3 -0.006 3.971 3.960 0.028 0.000 0.255 226 G C 1.765 176.588 174.900 -0.128 0.000 1.062 226 G CA 1.497 46.538 45.100 -0.099 0.000 0.815 226 G HN 2.162 nan 8.290 nan 0.000 0.497 227 V N -3.248 116.576 119.914 -0.150 0.000 2.469 227 V HA -0.155 3.982 4.120 0.028 0.000 0.251 227 V C 2.053 177.997 176.094 -0.251 0.000 1.064 227 V CA 2.649 64.787 62.300 -0.271 0.000 1.066 227 V CB -0.690 30.771 31.823 -0.603 0.000 0.667 227 V HN 0.524 nan 8.190 nan 0.000 0.461 228 H N 0.048 119.096 119.070 -0.036 0.000 2.548 228 H HA 0.147 4.719 4.556 0.026 0.000 0.268 228 H C 2.164 177.485 175.328 -0.011 0.000 0.975 228 H CA 1.399 57.457 56.048 0.016 0.000 1.195 228 H CB 0.151 29.939 29.762 0.045 0.000 1.397 228 H HN 0.474 nan 8.280 nan 0.000 0.572 229 T N -0.448 114.125 114.554 0.033 0.000 2.988 229 T HA -0.036 4.331 4.350 0.028 0.000 0.240 229 T C 1.668 176.324 174.700 -0.073 0.000 1.014 229 T CA 0.365 62.451 62.100 -0.023 0.000 1.155 229 T CB 0.052 68.883 68.868 -0.062 0.000 0.872 229 T HN 0.340 nan 8.240 nan 0.000 0.440 230 N N 2.194 120.812 118.700 -0.137 0.000 2.550 230 N HA -0.038 4.719 4.740 0.028 0.000 0.186 230 N C 1.929 177.466 175.510 0.045 0.000 1.110 230 N CA 0.754 53.730 53.050 -0.123 0.000 0.912 230 N CB -0.275 38.008 38.487 -0.339 0.000 0.968 230 N HN 0.489 nan 8.380 nan 0.000 0.448 231 S N -0.526 115.184 115.700 0.017 0.000 2.469 231 S HA -0.039 4.448 4.470 0.028 0.000 0.238 231 S C 2.066 176.633 174.600 -0.054 0.000 0.998 231 S CA 0.869 59.080 58.200 0.018 0.000 0.957 231 S CB -0.682 62.527 63.200 0.015 0.000 0.764 231 S HN 0.316 nan 8.310 nan 0.000 0.514 232 G N 1.990 110.757 108.800 -0.056 0.000 2.432 232 G HA2 -0.067 3.910 3.960 0.028 0.000 0.219 232 G HA3 -0.067 3.910 3.960 0.028 0.000 0.219 232 G C 1.280 176.085 174.900 -0.159 0.000 1.135 232 G CA 0.910 45.954 45.100 -0.094 0.000 0.767 232 G HN 0.587 nan 8.290 nan 0.000 0.550 233 I N 1.618 122.094 120.570 -0.156 0.000 2.133 233 I HA -0.087 4.100 4.170 0.028 0.000 0.238 233 I C 0.030 175.841 176.117 -0.510 0.000 1.074 233 I CA 1.086 62.225 61.300 -0.268 0.000 1.342 233 I CB -0.822 37.097 38.000 -0.135 0.000 1.053 233 I HN 0.114 nan 8.210 nan 0.000 0.404 234 P HA -0.111 nan 4.420 nan 0.000 0.223 234 P C 0.821 177.834 177.300 -0.478 0.000 1.151 234 P CA 1.572 64.267 63.100 -0.675 0.000 0.787 234 P CB -0.339 31.110 31.700 -0.417 0.000 0.788 235 N N 0.054 118.554 118.700 -0.334 0.000 2.142 235 N HA -0.156 4.600 4.740 0.028 0.000 0.186 235 N C 1.860 177.189 175.510 -0.302 0.000 1.023 235 N CA 0.768 53.652 53.050 -0.277 0.000 0.852 235 N CB -0.149 38.225 38.487 -0.189 0.000 0.998 235 N HN -0.021 nan 8.380 nan 0.000 0.424 236 K N 1.621 121.827 120.400 -0.322 0.000 2.057 236 K HA 0.013 4.350 4.320 0.028 0.000 0.207 236 K C 1.769 178.172 176.600 -0.328 0.000 1.049 236 K CA 1.164 57.276 56.287 -0.292 0.000 0.931 236 K CB -0.435 31.904 32.500 -0.270 0.000 0.714 236 K HN 0.123 nan 8.250 nan 0.000 0.440 237 A N 0.560 123.034 122.820 -0.577 0.000 1.883 237 A HA -0.103 4.233 4.320 0.028 0.000 0.217 237 A C 2.384 179.679 177.584 -0.481 0.000 1.186 237 A CA 2.218 53.749 52.037 -0.844 0.000 0.624 237 A CB -1.152 16.667 19.000 -1.969 0.000 0.822 237 A HN 0.409 nan 8.150 nan 0.000 0.444 238 A N -1.378 121.235 122.820 -0.345 0.000 1.877 238 A HA -0.144 4.193 4.320 0.028 0.000 0.216 238 A C 2.163 179.637 177.584 -0.184 0.000 1.186 238 A CA 1.771 53.689 52.037 -0.199 0.000 0.620 238 A CB -0.935 17.811 19.000 -0.424 0.000 0.822 238 A HN 0.812 nan 8.150 nan 0.000 0.443 239 Y N 1.552 121.635 120.300 -0.362 0.000 2.128 239 Y HA -0.274 4.294 4.550 0.030 0.000 0.284 239 Y C 2.187 177.905 175.900 -0.303 0.000 1.154 239 Y CA 2.248 60.089 58.100 -0.431 0.000 1.149 239 Y CB -0.340 37.777 38.460 -0.571 0.000 0.976 239 Y HN 0.334 nan 8.280 nan 0.000 0.505 240 N N 0.065 118.619 118.700 -0.243 0.000 2.104 240 N HA -0.183 4.574 4.740 0.028 0.000 0.190 240 N C 1.981 177.381 175.510 -0.184 0.000 1.024 240 N CA 1.768 54.673 53.050 -0.242 0.000 0.853 240 N CB -0.725 37.675 38.487 -0.145 0.000 1.008 240 N HN 0.346 nan 8.380 nan 0.000 0.424 241 V N 1.671 121.537 119.914 -0.080 0.000 2.295 241 V HA -0.169 3.968 4.120 0.028 0.000 0.246 241 V C 2.291 178.391 176.094 0.011 0.000 1.049 241 V CA 1.201 63.535 62.300 0.056 0.000 1.024 241 V CB -0.431 31.551 31.823 0.265 0.000 0.648 241 V HN 0.207 nan 8.190 nan 0.000 0.447 242 I N -0.301 120.249 120.570 -0.033 0.000 2.208 242 I HA -0.274 3.913 4.170 0.028 0.000 0.245 242 I C 2.743 178.808 176.117 -0.087 0.000 1.097 242 I CA 1.381 62.679 61.300 -0.003 0.000 1.363 242 I CB -0.429 37.593 38.000 0.037 0.000 1.051 242 I HN 0.337 nan 8.210 nan 0.000 0.413 243 Q N 0.462 120.095 119.800 -0.279 0.000 2.119 243 Q HA -0.139 4.218 4.340 0.028 0.000 0.201 243 Q C 2.435 178.353 176.000 -0.137 0.000 0.972 243 Q CA 1.802 57.442 55.803 -0.271 0.000 0.847 243 Q CB -0.449 27.995 28.738 -0.490 0.000 0.903 243 Q HN 0.592 nan 8.270 nan 0.000 0.433 244 A N 1.375 124.128 122.820 -0.110 0.000 1.841 244 A HA -0.098 4.239 4.320 0.028 0.000 0.214 244 A C 1.956 179.521 177.584 -0.032 0.000 1.195 244 A CA 1.576 53.581 52.037 -0.052 0.000 0.611 244 A CB -0.481 18.506 19.000 -0.022 0.000 0.835 244 A HN 0.465 nan 8.150 nan 0.000 0.443 245 I N -4.597 115.960 120.570 -0.022 0.000 4.018 245 I HA 0.527 4.714 4.170 0.028 0.000 0.337 245 I C 0.779 176.868 176.117 -0.047 0.000 1.327 245 I CA 0.316 61.593 61.300 -0.039 0.000 1.100 245 I CB -0.092 37.881 38.000 -0.045 0.000 1.025 245 I HN 0.528 nan 8.210 nan 0.000 0.396 246 G N 2.554 111.346 108.800 -0.014 0.000 2.690 246 G HA2 -0.239 3.738 3.960 0.028 0.000 0.686 246 G HA3 -0.239 3.738 3.960 0.028 0.000 0.686 246 G C 0.153 175.077 174.900 0.039 0.000 1.277 246 G CA 0.077 45.180 45.100 0.005 0.000 0.799 246 G HN 0.375 nan 8.290 nan 0.000 0.613 247 K N -0.006 120.436 120.400 0.070 0.000 2.057 247 K HA -0.078 4.258 4.320 0.028 0.000 0.207 247 K C 2.707 179.278 176.600 -0.048 0.000 1.049 247 K CA 2.205 58.542 56.287 0.083 0.000 0.931 247 K CB -0.402 32.164 32.500 0.111 0.000 0.714 247 K HN 0.482 nan 8.250 nan 0.000 0.440 248 S N 1.160 116.829 115.700 -0.051 0.000 2.359 248 S HA -0.154 4.333 4.470 0.028 0.000 0.222 248 S C 1.792 176.378 174.600 -0.023 0.000 1.038 248 S CA 1.632 59.795 58.200 -0.062 0.000 1.051 248 S CB -0.200 62.970 63.200 -0.049 0.000 0.944 248 S HN 0.365 nan 8.310 nan 0.000 0.433 249 K N 0.963 121.317 120.400 -0.077 0.000 2.057 249 K HA 0.031 4.368 4.320 0.028 0.000 0.206 249 K C 2.537 179.210 176.600 0.121 0.000 1.050 249 K CA 1.248 57.471 56.287 -0.107 0.000 0.935 249 K CB -0.272 31.929 32.500 -0.499 0.000 0.715 249 K HN 0.167 nan 8.250 nan 0.000 0.439 250 S N 1.712 117.475 115.700 0.105 0.000 2.359 250 S HA -0.207 4.280 4.470 0.028 0.000 0.224 250 S C 1.925 176.698 174.600 0.289 0.000 1.035 250 S CA 1.894 60.258 58.200 0.273 0.000 1.018 250 S CB -0.294 63.084 63.200 0.297 0.000 0.876 250 S HN 0.502 nan 8.310 nan 0.000 0.448 251 E N 0.787 120.896 120.200 -0.151 0.000 2.106 251 E HA -0.178 4.189 4.350 0.028 0.000 0.192 251 E C 1.878 178.712 176.600 0.390 0.000 0.984 251 E CA 0.868 57.087 56.400 -0.301 0.000 0.806 251 E CB -0.254 28.957 29.700 -0.815 0.000 0.750 251 E HN 0.345 nan 8.360 nan 0.000 0.458 252 Q N 0.743 120.776 119.800 0.389 0.000 2.079 252 Q HA -0.020 4.337 4.340 0.028 0.000 0.200 252 Q C 2.372 178.632 176.000 0.434 0.000 0.974 252 Q CA 0.995 57.097 55.803 0.498 0.000 0.840 252 Q CB -0.149 28.840 28.738 0.419 0.000 0.898 252 Q HN 0.457 nan 8.270 nan 0.000 0.430 253 I N -0.484 120.332 120.570 0.410 0.000 2.202 253 I HA -0.281 3.906 4.170 0.028 0.000 0.242 253 I C 1.958 178.244 176.117 0.283 0.000 1.091 253 I CA 1.100 62.585 61.300 0.309 0.000 1.368 253 I CB -0.271 37.892 38.000 0.270 0.000 1.058 253 I HN 0.115 nan 8.210 nan 0.000 0.410 254 Y N -0.685 119.856 120.300 0.402 0.000 2.242 254 Y HA -0.309 4.257 4.550 0.027 0.000 0.291 254 Y C 2.472 178.768 175.900 0.660 0.000 1.137 254 Y CA 1.911 60.340 58.100 0.548 0.000 1.181 254 Y CB -0.561 38.217 38.460 0.529 0.000 0.989 254 Y HN 0.146 nan 8.280 nan 0.000 0.527 255 Y N 0.727 121.365 120.300 0.563 0.000 2.200 255 Y HA -0.226 4.340 4.550 0.028 0.000 0.290 255 Y C 2.729 178.662 175.900 0.055 0.000 1.137 255 Y CA 1.821 60.033 58.100 0.187 0.000 1.163 255 Y CB -0.334 37.803 38.460 -0.538 0.000 0.988 255 Y HN -0.019 nan 8.280 nan 0.000 0.518 256 R N 0.247 120.839 120.500 0.154 0.000 2.096 256 R HA -0.143 4.214 4.340 0.028 0.000 0.235 256 R C 2.293 178.635 176.300 0.070 0.000 1.127 256 R CA 1.308 57.442 56.100 0.056 0.000 0.968 256 R CB -0.542 29.856 30.300 0.164 0.000 0.861 256 R HN 0.397 nan 8.270 nan 0.000 0.440 257 A N 1.233 124.160 122.820 0.178 0.000 1.877 257 A HA -0.170 4.167 4.320 0.028 0.000 0.216 257 A C 2.056 179.677 177.584 0.061 0.000 1.186 257 A CA 1.356 53.520 52.037 0.213 0.000 0.620 257 A CB -0.666 18.435 19.000 0.168 0.000 0.822 257 A HN 0.395 nan 8.150 nan 0.000 0.443 258 L N 0.354 121.549 121.223 -0.047 0.000 2.017 258 L HA -0.119 4.238 4.340 0.028 0.000 0.208 258 L C 2.728 179.394 176.870 -0.339 0.000 1.073 258 L CA 2.921 57.571 54.840 -0.318 0.000 0.745 258 L CB -0.792 40.999 42.059 -0.446 0.000 0.894 258 L HN 0.571 nan 8.230 nan 0.000 0.432 259 T N -4.749 109.547 114.554 -0.429 0.000 3.023 259 T HA -0.014 4.353 4.350 0.028 0.000 0.266 259 T C 1.492 175.995 174.700 -0.328 0.000 1.093 259 T CA 1.293 63.123 62.100 -0.451 0.000 1.129 259 T CB -0.111 68.346 68.868 -0.684 0.000 0.899 259 T HN 0.518 nan 8.240 nan 0.000 0.491 260 E N -1.377 118.634 120.200 -0.314 0.000 2.467 260 E HA 0.208 4.575 4.350 0.028 0.000 0.213 260 E C 0.868 177.196 176.600 -0.453 0.000 0.823 260 E CA -0.024 56.129 56.400 -0.412 0.000 1.233 260 E CB 0.480 29.824 29.700 -0.594 0.000 1.233 260 E HN 0.465 nan 8.360 nan 0.000 0.585 261 Y N 0.522 120.765 120.300 -0.094 0.000 2.522 261 Y HA 0.249 4.816 4.550 0.028 0.000 0.277 261 Y C 1.027 176.888 175.900 -0.065 0.000 1.104 261 Y CA 0.088 58.148 58.100 -0.066 0.000 1.260 261 Y CB 0.535 38.965 38.460 -0.049 0.000 1.151 261 Y HN -0.147 nan 8.280 nan 0.000 0.539 262 L N 0.802 122.056 121.223 0.052 0.000 2.418 262 L HA 0.356 4.712 4.340 0.028 0.000 0.265 262 L C 0.544 177.397 176.870 -0.028 0.000 1.143 262 L CA -0.341 54.502 54.840 0.005 0.000 0.809 262 L CB 0.972 43.007 42.059 -0.041 0.000 1.124 262 L HN 0.103 nan 8.230 nan 0.000 0.456 263 T N -3.502 111.046 114.554 -0.011 0.000 2.888 263 T HA 0.211 4.578 4.350 0.028 0.000 0.288 263 T C 0.955 175.651 174.700 -0.007 0.000 1.063 263 T CA -0.107 61.984 62.100 -0.016 0.000 1.010 263 T CB 1.472 70.337 68.868 -0.004 0.000 1.214 263 T HN 0.609 nan 8.240 nan 0.000 0.533 264 S N 0.886 116.583 115.700 -0.004 0.000 2.400 264 S HA -0.186 4.301 4.470 0.028 0.000 0.232 264 S C 1.249 175.863 174.600 0.024 0.000 1.025 264 S CA 1.432 59.638 58.200 0.011 0.000 0.993 264 S CB -0.883 62.325 63.200 0.012 0.000 0.808 264 S HN 0.930 nan 8.310 nan 0.000 0.478 265 N N 0.736 119.447 118.700 0.019 0.000 2.328 265 N HA 0.189 4.946 4.740 0.028 0.000 0.247 265 N C -0.919 174.604 175.510 0.021 0.000 1.165 265 N CA -0.264 52.798 53.050 0.020 0.000 0.873 265 N CB 0.040 38.535 38.487 0.013 0.000 1.125 265 N HN 0.163 nan 8.380 nan 0.000 0.513 266 S N 1.302 117.022 115.700 0.033 0.000 2.562 266 S HA 0.103 4.589 4.470 0.028 0.000 0.281 266 S C 0.581 175.220 174.600 0.065 0.000 1.333 266 S CA -0.571 57.655 58.200 0.044 0.000 1.052 266 S CB 0.379 63.614 63.200 0.058 0.000 0.884 266 S HN 0.667 nan 8.310 nan 0.000 0.506 267 N N 0.947 119.677 118.700 0.051 0.000 2.776 267 N HA 0.355 5.111 4.740 0.028 0.000 0.319 267 N C 0.092 175.725 175.510 0.205 0.000 1.316 267 N CA -0.850 52.224 53.050 0.040 0.000 0.890 267 N CB 0.059 38.503 38.487 -0.072 0.000 1.165 267 N HN 0.274 nan 8.380 nan 0.000 0.596 268 F N 0.177 120.167 119.950 0.066 0.000 2.095 268 F HA -0.095 4.446 4.527 0.023 0.000 0.298 268 F C 2.535 178.302 175.800 -0.055 0.000 1.104 268 F CA 1.322 59.388 58.000 0.110 0.000 1.232 268 F CB -1.033 38.081 39.000 0.190 0.000 0.987 268 F HN 0.555 nan 8.300 nan 0.000 0.475 269 K N 0.779 121.257 120.400 0.130 0.000 2.097 269 K HA -0.145 4.191 4.320 0.028 0.000 0.206 269 K C 1.553 178.092 176.600 -0.101 0.000 1.049 269 K CA 1.590 57.861 56.287 -0.027 0.000 0.933 269 K CB -0.525 31.968 32.500 -0.011 0.000 0.717 269 K HN 0.051 nan 8.250 nan 0.000 0.442 270 D N 0.405 120.779 120.400 -0.043 0.000 2.144 270 D HA -0.169 4.487 4.640 0.028 0.000 0.199 270 D C 1.745 177.983 176.300 -0.104 0.000 0.984 270 D CA 0.727 54.696 54.000 -0.051 0.000 0.834 270 D CB -0.081 40.719 40.800 0.001 0.000 0.955 270 D HN 0.161 nan 8.370 nan 0.000 0.465 271 L N 1.102 122.250 121.223 -0.124 0.000 2.056 271 L HA -0.136 4.220 4.340 0.028 0.000 0.207 271 L C 2.237 178.756 176.870 -0.586 0.000 1.078 271 L CA 1.400 56.109 54.840 -0.217 0.000 0.749 271 L CB -0.388 41.624 42.059 -0.077 0.000 0.901 271 L HN -0.015 nan 8.230 nan 0.000 0.433 272 K N -0.120 119.747 120.400 -0.889 0.000 2.009 272 K HA -0.236 4.101 4.320 0.028 0.000 0.210 272 K C 1.615 177.923 176.600 -0.487 0.000 1.049 272 K CA 2.099 57.737 56.287 -1.081 0.000 0.929 272 K CB -0.033 31.982 32.500 -0.807 0.000 0.714 272 K HN 0.310 nan 8.250 nan 0.000 0.440 273 D N 0.247 120.473 120.400 -0.290 0.000 2.144 273 D HA -0.128 4.529 4.640 0.028 0.000 0.199 273 D C 1.792 178.003 176.300 -0.149 0.000 0.984 273 D CA 1.289 55.207 54.000 -0.136 0.000 0.834 273 D CB -0.224 40.510 40.800 -0.111 0.000 0.955 273 D HN 0.389 nan 8.370 nan 0.000 0.465 274 A N 0.777 123.471 122.820 -0.210 0.000 1.877 274 A HA -0.115 4.221 4.320 0.028 0.000 0.216 274 A C 2.393 179.831 177.584 -0.243 0.000 1.186 274 A CA 0.907 52.790 52.037 -0.257 0.000 0.620 274 A CB -0.787 18.155 19.000 -0.095 0.000 0.822 274 A HN 0.197 nan 8.150 nan 0.000 0.443 275 L N -2.245 118.850 121.223 -0.213 0.000 2.093 275 L HA -0.181 4.175 4.340 0.028 0.000 0.208 275 L C 2.579 179.407 176.870 -0.070 0.000 1.085 275 L CA 1.685 56.417 54.840 -0.180 0.000 0.755 275 L CB -0.651 41.229 42.059 -0.298 0.000 0.904 275 L HN 0.589 nan 8.230 nan 0.000 0.435 276 Y N 0.946 121.155 120.300 -0.151 0.000 2.145 276 Y HA -0.359 4.208 4.550 0.028 0.000 0.286 276 Y C 2.844 178.688 175.900 -0.094 0.000 1.145 276 Y CA 2.073 60.142 58.100 -0.053 0.000 1.148 276 Y CB -0.117 38.356 38.460 0.022 0.000 0.981 276 Y HN 0.124 nan 8.280 nan 0.000 0.507 277 Q N 0.547 120.320 119.800 -0.045 0.000 2.050 277 Q HA -0.160 4.196 4.340 0.028 0.000 0.202 277 Q C 2.336 178.216 176.000 -0.199 0.000 0.980 277 Q CA 2.183 57.867 55.803 -0.198 0.000 0.840 277 Q CB -0.783 27.671 28.738 -0.473 0.000 0.898 277 Q HN 0.541 nan 8.270 nan 0.000 0.424 278 A N 0.150 122.865 122.820 -0.175 0.000 1.933 278 A HA -0.056 4.281 4.320 0.028 0.000 0.218 278 A C 2.269 179.853 177.584 -0.000 0.000 1.175 278 A CA 1.883 53.931 52.037 0.017 0.000 0.628 278 A CB -1.128 17.932 19.000 0.101 0.000 0.814 278 A HN 0.517 nan 8.150 nan 0.000 0.444 279 A N 1.017 123.822 122.820 -0.025 0.000 1.877 279 A HA -0.185 4.152 4.320 0.028 0.000 0.216 279 A C 2.109 179.676 177.584 -0.028 0.000 1.186 279 A CA 1.924 53.985 52.037 0.039 0.000 0.620 279 A CB -0.497 18.495 19.000 -0.014 0.000 0.822 279 A HN 0.709 nan 8.150 nan 0.000 0.443 280 K N -0.974 119.325 120.400 -0.168 0.000 2.217 280 K HA -0.089 4.247 4.320 0.028 0.000 0.202 280 K C 0.878 177.423 176.600 -0.091 0.000 1.051 280 K CA 1.312 57.508 56.287 -0.151 0.000 0.952 280 K CB -0.277 32.078 32.500 -0.240 0.000 0.736 280 K HN 0.237 nan 8.250 nan 0.000 0.453 281 D N 1.850 122.203 120.400 -0.078 0.000 2.077 281 D HA -0.093 4.564 4.640 0.028 0.000 0.196 281 D C 2.117 178.342 176.300 -0.125 0.000 0.986 281 D CA 1.161 55.128 54.000 -0.055 0.000 0.829 281 D CB -0.239 40.564 40.800 0.006 0.000 0.983 281 D HN 0.157 nan 8.370 nan 0.000 0.453 282 L N -0.963 120.126 121.223 -0.224 0.000 2.072 282 L HA -0.139 4.218 4.340 0.028 0.000 0.205 282 L C 1.638 178.051 176.870 -0.760 0.000 1.079 282 L CA 0.991 55.511 54.840 -0.533 0.000 0.752 282 L CB -0.121 41.476 42.059 -0.770 0.000 0.906 282 L HN 0.079 nan 8.230 nan 0.000 0.436 283 Y N -1.016 119.282 120.300 -0.004 0.000 2.954 283 Y HA 0.280 4.847 4.550 0.028 0.000 0.144 283 Y C 0.241 176.124 175.900 -0.028 0.000 0.882 283 Y CA -0.845 57.249 58.100 -0.011 0.000 1.796 283 Y CB -0.016 38.440 38.460 -0.007 0.000 1.228 283 Y HN -0.044 nan 8.280 nan 0.000 0.369 284 E N -1.688 118.595 120.200 0.139 0.000 2.442 284 E HA 0.253 4.620 4.350 0.028 0.000 0.278 284 E C -0.065 176.519 176.600 -0.026 0.000 1.082 284 E CA -0.753 55.666 56.400 0.033 0.000 0.861 284 E CB 0.734 30.459 29.700 0.042 0.000 1.462 284 E HN -0.029 nan 8.360 nan 0.000 0.458 285 Q N 0.211 119.982 119.800 -0.047 0.000 2.135 285 Q HA -0.164 4.193 4.340 0.028 0.000 0.204 285 Q C 1.666 177.637 176.000 -0.047 0.000 0.981 285 Q CA 2.298 58.054 55.803 -0.079 0.000 0.856 285 Q CB -0.090 28.627 28.738 -0.035 0.000 0.902 285 Q HN 0.602 nan 8.270 nan 0.000 0.425 286 Q N -1.152 118.642 119.800 -0.010 0.000 2.061 286 Q HA -0.163 4.193 4.340 0.028 0.000 0.204 286 Q C 2.050 178.056 176.000 0.010 0.000 0.984 286 Q CA 1.984 57.792 55.803 0.008 0.000 0.846 286 Q CB -0.196 28.549 28.738 0.010 0.000 0.902 286 Q HN 0.418 nan 8.270 nan 0.000 0.421 287 T N 0.919 115.475 114.554 0.003 0.000 2.708 287 T HA -0.164 4.203 4.350 0.028 0.000 0.266 287 T C 1.922 176.624 174.700 0.003 0.000 1.037 287 T CA 1.258 63.363 62.100 0.008 0.000 1.146 287 T CB -0.354 68.533 68.868 0.031 0.000 0.865 287 T HN 0.413 nan 8.240 nan 0.000 0.435 288 A N 1.701 124.463 122.820 -0.096 0.000 1.908 288 A HA -0.168 4.169 4.320 0.028 0.000 0.218 288 A C 2.226 179.819 177.584 0.014 0.000 1.181 288 A CA 1.612 53.480 52.037 -0.282 0.000 0.627 288 A CB -0.538 17.929 19.000 -0.887 0.000 0.818 288 A HN 0.561 nan 8.150 nan 0.000 0.445 289 E N -0.491 119.762 120.200 0.090 0.000 2.150 289 E HA -0.215 4.152 4.350 0.028 0.000 0.193 289 E C 2.243 178.982 176.600 0.232 0.000 0.985 289 E CA 1.242 57.784 56.400 0.237 0.000 0.814 289 E CB -0.195 29.587 29.700 0.137 0.000 0.752 289 E HN 0.754 nan 8.360 nan 0.000 0.466 290 Q N 0.275 120.164 119.800 0.149 0.000 2.119 290 Q HA -0.109 4.248 4.340 0.028 0.000 0.201 290 Q C 2.363 178.471 176.000 0.180 0.000 0.972 290 Q CA 1.004 56.885 55.803 0.131 0.000 0.847 290 Q CB 0.085 28.866 28.738 0.073 0.000 0.903 290 Q HN 0.126 nan 8.270 nan 0.000 0.433 291 V N 0.040 120.082 119.914 0.214 0.000 2.295 291 V HA -0.282 3.854 4.120 0.028 0.000 0.246 291 V C 1.853 178.166 176.094 0.365 0.000 1.049 291 V CA 1.823 64.290 62.300 0.277 0.000 1.024 291 V CB -0.644 31.315 31.823 0.227 0.000 0.648 291 V HN 0.359 nan 8.190 nan 0.000 0.447 292 Y N 1.161 121.615 120.300 0.256 0.000 2.114 292 Y HA -0.306 4.262 4.550 0.030 0.000 0.282 292 Y C 2.645 178.659 175.900 0.189 0.000 1.165 292 Y CA 2.392 60.615 58.100 0.204 0.000 1.148 292 Y CB -0.138 38.430 38.460 0.180 0.000 0.972 292 Y HN 0.334 nan 8.280 nan 0.000 0.504 293 E N 0.133 120.507 120.200 0.290 0.000 2.106 293 E HA -0.163 4.204 4.350 0.028 0.000 0.192 293 E C 2.186 178.852 176.600 0.109 0.000 0.984 293 E CA 1.328 57.833 56.400 0.175 0.000 0.806 293 E CB -0.578 29.214 29.700 0.152 0.000 0.750 293 E HN 0.429 nan 8.360 nan 0.000 0.458 294 A N -0.403 122.495 122.820 0.129 0.000 1.978 294 A HA -0.168 4.168 4.320 0.028 0.000 0.220 294 A C 1.919 179.469 177.584 -0.057 0.000 1.170 294 A CA 1.581 53.640 52.037 0.037 0.000 0.636 294 A CB -1.060 17.979 19.000 0.064 0.000 0.810 294 A HN 0.504 nan 8.150 nan 0.000 0.448 295 W N -0.193 121.046 121.300 -0.102 0.000 2.576 295 W HA 0.070 4.747 4.660 0.029 0.000 0.275 295 W C 1.985 178.391 176.519 -0.188 0.000 1.241 295 W CA 0.593 57.839 57.345 -0.165 0.000 1.328 295 W CB -0.235 29.097 29.460 -0.213 0.000 1.092 295 W HN 0.275 nan 8.180 nan 0.000 0.586 296 N N 0.712 119.424 118.700 0.020 0.000 2.149 296 N HA -0.178 4.578 4.740 0.028 0.000 0.188 296 N C 1.307 176.806 175.510 -0.018 0.000 1.019 296 N CA 1.576 54.617 53.050 -0.016 0.000 0.857 296 N CB -0.551 37.951 38.487 0.024 0.000 0.997 296 N HN 0.326 nan 8.380 nan 0.000 0.426 297 E N -0.010 120.177 120.200 -0.021 0.000 2.265 297 E HA -0.101 4.265 4.350 0.028 0.000 0.196 297 E C 1.355 177.910 176.600 -0.075 0.000 0.996 297 E CA 0.772 57.160 56.400 -0.019 0.000 0.832 297 E CB 0.155 29.841 29.700 -0.023 0.000 0.756 297 E HN 0.333 nan 8.360 nan 0.000 0.491 298 V N -3.705 116.072 119.914 -0.229 0.000 3.444 298 V HA 0.453 4.589 4.120 0.028 0.000 0.308 298 V C 1.097 176.714 176.094 -0.795 0.000 1.371 298 V CA 0.316 62.370 62.300 -0.409 0.000 1.141 298 V CB -0.027 31.552 31.823 -0.406 0.000 1.037 298 V HN 0.223 nan 8.190 nan 0.000 0.433 299 G N 0.158 108.588 108.800 -0.616 0.000 2.141 299 G HA2 -0.202 3.775 3.960 0.028 0.000 0.242 299 G HA3 -0.202 3.775 3.960 0.028 0.000 0.242 299 G C 0.016 174.831 174.900 -0.142 0.000 0.982 299 G CA 0.014 44.833 45.100 -0.468 0.000 0.662 299 G HN 0.871 nan 8.290 nan 0.000 0.527 300 V N 0.767 120.643 119.914 -0.063 0.000 2.353 300 V HA 0.632 4.769 4.120 0.028 0.000 0.264 300 V C 0.616 176.709 176.094 -0.002 0.000 1.049 300 V CA 0.492 62.826 62.300 0.057 0.000 0.896 300 V CB 0.721 32.692 31.823 0.247 0.000 1.025 300 V HN 0.714 nan 8.190 nan 0.000 0.475 301 E N 0.000 120.198 120.200 -0.003 0.000 2.725 301 E HA 0.000 4.367 4.350 0.028 0.000 0.291 301 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 301 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 301 E HN 0.000 nan 8.360 nan 0.000 0.440