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 1tm4_1_E DATA FIRST_RESID 1 DATA SEQUENCE AQSVPYGVSQ IKAPALHSQG YTGSNVKVAV IDSGIDSSHP DLKVAGGASM DATA SEQUENCE VPSETNPFQD NNSHGTHVAG TVAALNNSIG VLGVAPSASL YAVKVLGADG DATA SEQUENCE SGQYSWIING IEWAIANNMD VINMSLGGPS GSAALKAAVD KAVASGVVVV DATA SEQUENCE AAAGNEGTSG SSSTVGYPGK YPSVIAVGAV DSSNQRASFS SVGPELDVMA DATA SEQUENCE PGVSIQSTLP GNKYGAYNGT SMASPHVAGA AALILSKHPN WTNTQVRSSL DATA SEQUENCE ENTTTKLGDS FYYGKGLINV QAAAQHHHHH H 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 0.000 177.550 177.584 -0.057 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 Q N 0.966 120.734 119.800 -0.053 0.000 2.299 2 Q HA 0.678 5.018 4.340 0.000 0.000 0.246 2 Q C -0.515 175.446 176.000 -0.064 0.000 0.935 2 Q CA -0.131 55.630 55.803 -0.070 0.000 0.887 2 Q CB 0.831 29.538 28.738 -0.050 0.000 1.223 2 Q HN 0.737 nan 8.270 nan 0.000 0.439 3 S N 1.700 117.349 115.700 -0.085 0.000 2.532 3 S HA 0.472 4.942 4.470 0.000 0.000 0.301 3 S C -1.097 173.480 174.600 -0.038 0.000 1.083 3 S CA -0.783 57.383 58.200 -0.057 0.000 1.025 3 S CB 1.868 65.025 63.200 -0.072 0.000 1.056 3 S HN 0.502 nan 8.310 nan 0.000 0.494 4 V N 4.248 124.159 119.914 -0.005 0.000 2.333 4 V HA 0.309 4.429 4.120 0.000 0.000 0.274 4 V C -2.238 173.872 176.094 0.027 0.000 1.028 4 V CA -1.864 60.444 62.300 0.012 0.000 0.851 4 V CB 0.522 32.365 31.823 0.032 0.000 1.000 4 V HN 0.665 nan 8.190 nan 0.000 0.456 5 P HA 0.016 nan 4.420 nan 0.000 0.267 5 P C 0.574 177.895 177.300 0.036 0.000 1.200 5 P CA -0.077 63.040 63.100 0.028 0.000 0.772 5 P CB 0.291 31.977 31.700 -0.023 0.000 0.855 6 Y N 1.146 121.482 120.300 0.060 0.000 2.256 6 Y HA -0.150 4.401 4.550 0.000 0.000 0.288 6 Y C 2.100 178.037 175.900 0.062 0.000 1.155 6 Y CA 1.744 59.875 58.100 0.051 0.000 1.203 6 Y CB -1.568 36.916 38.460 0.041 0.000 0.980 6 Y HN 0.367 nan 8.280 nan 0.000 0.530 7 G N 0.713 109.066 108.800 -0.745 0.000 2.422 7 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 7 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 7 G C 1.589 176.455 174.900 -0.058 0.000 1.140 7 G CA 1.259 46.039 45.100 -0.532 0.000 0.775 7 G HN 0.412 nan 8.290 nan 0.000 0.545 8 V N 1.146 121.076 119.914 0.027 0.000 2.358 8 V HA -0.168 3.952 4.120 0.000 0.000 0.246 8 V C 3.080 179.183 176.094 0.015 0.000 1.047 8 V CA 2.192 64.526 62.300 0.056 0.000 1.035 8 V CB -0.444 31.398 31.823 0.031 0.000 0.658 8 V HN 0.357 nan 8.190 nan 0.000 0.452 9 S N -0.737 114.974 115.700 0.019 0.000 2.383 9 S HA -0.270 4.200 4.470 0.000 0.000 0.227 9 S C 1.980 176.593 174.600 0.021 0.000 1.026 9 S CA 1.630 59.842 58.200 0.020 0.000 0.981 9 S CB -0.307 62.924 63.200 0.052 0.000 0.818 9 S HN 0.682 nan 8.310 nan 0.000 0.472 10 Q N 0.981 120.805 119.800 0.040 0.000 2.167 10 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 10 Q C 1.887 177.891 176.000 0.007 0.000 0.970 10 Q CA 1.275 57.106 55.803 0.047 0.000 0.855 10 Q CB -0.245 28.547 28.738 0.090 0.000 0.911 10 Q HN 0.803 nan 8.270 nan 0.000 0.438 11 I N -3.041 117.524 120.570 -0.008 0.000 3.684 11 I HA 0.138 4.308 4.170 0.000 0.000 0.304 11 I C -0.258 175.843 176.117 -0.026 0.000 1.278 11 I CA 0.120 61.415 61.300 -0.009 0.000 1.272 11 I CB 0.128 38.138 38.000 0.017 0.000 1.029 11 I HN 0.027 nan 8.210 nan 0.000 0.458 12 K N 0.364 120.741 120.400 -0.039 0.000 3.251 12 K HA -0.210 4.110 4.320 0.000 0.000 0.282 12 K C 1.227 177.760 176.600 -0.112 0.000 1.201 12 K CA 0.436 56.682 56.287 -0.067 0.000 0.827 12 K CB -1.897 30.561 32.500 -0.070 0.000 1.286 12 K HN 0.619 nan 8.250 nan 0.000 0.503 13 A N 0.447 123.182 122.820 -0.141 0.000 1.940 13 A HA -0.098 4.222 4.320 0.000 0.000 0.219 13 A C -0.599 176.634 177.584 -0.586 0.000 1.176 13 A CA 1.456 53.312 52.037 -0.302 0.000 0.631 13 A CB -0.682 18.166 19.000 -0.254 0.000 0.814 13 A HN 0.281 nan 8.150 nan 0.000 0.446 14 P HA -0.115 nan 4.420 nan 0.000 0.219 14 P C 1.635 178.841 177.300 -0.156 0.000 1.146 14 P CA 1.633 64.565 63.100 -0.279 0.000 0.808 14 P CB -0.046 31.606 31.700 -0.081 0.000 0.779 15 A N -0.596 122.148 122.820 -0.126 0.000 1.933 15 A HA -0.160 4.160 4.320 0.000 0.000 0.218 15 A C 2.089 179.656 177.584 -0.029 0.000 1.175 15 A CA 1.273 53.276 52.037 -0.058 0.000 0.628 15 A CB -1.475 17.495 19.000 -0.050 0.000 0.814 15 A HN 0.076 nan 8.150 nan 0.000 0.444 16 L N -0.702 120.486 121.223 -0.059 0.000 2.027 16 L HA -0.168 4.172 4.340 0.000 0.000 0.206 16 L C 2.362 179.314 176.870 0.138 0.000 1.074 16 L CA 2.176 57.047 54.840 0.051 0.000 0.745 16 L CB -1.775 40.313 42.059 0.048 0.000 0.898 16 L HN 0.606 nan 8.230 nan 0.000 0.433 17 H N -0.660 118.425 119.070 0.024 0.000 2.387 17 H HA -0.139 4.417 4.556 0.000 0.000 0.299 17 H C 2.384 177.692 175.328 -0.034 0.000 1.099 17 H CA 1.383 57.427 56.048 -0.007 0.000 1.315 17 H CB 0.188 29.943 29.762 -0.011 0.000 1.380 17 H HN 0.423 nan 8.280 nan 0.000 0.513 18 S N 0.698 116.454 115.700 0.092 0.000 2.453 18 S HA -0.137 4.333 4.470 0.000 0.000 0.231 18 S C 1.820 176.415 174.600 -0.007 0.000 1.005 18 S CA 0.705 58.923 58.200 0.029 0.000 0.949 18 S CB -0.026 63.185 63.200 0.018 0.000 0.774 18 S HN 0.462 nan 8.310 nan 0.000 0.510 19 Q N 0.738 120.543 119.800 0.008 0.000 2.435 19 Q HA 0.238 4.578 4.340 0.000 0.000 0.207 19 Q C 1.272 177.133 176.000 -0.233 0.000 0.956 19 Q CA 0.476 56.267 55.803 -0.020 0.000 0.917 19 Q CB -0.109 28.708 28.738 0.131 0.000 0.997 19 Q HN 0.833 nan 8.270 nan 0.000 0.497 20 G N -0.314 108.336 108.800 -0.250 0.000 2.138 20 G HA2 -0.221 3.740 3.960 0.000 0.000 0.193 20 G HA3 -0.221 3.740 3.960 0.000 0.000 0.193 20 G C -0.738 173.816 174.900 -0.576 0.000 0.998 20 G CA -0.566 44.280 45.100 -0.423 0.000 0.668 20 G HN 0.210 nan 8.290 nan 0.000 0.516 21 Y N 0.645 120.946 120.300 0.003 0.000 2.341 21 Y HA 0.589 5.139 4.550 0.000 0.000 0.338 21 Y C 1.118 177.055 175.900 0.062 0.000 0.965 21 Y CA -0.219 57.878 58.100 -0.005 0.000 1.108 21 Y CB 2.324 40.756 38.460 -0.046 0.000 1.180 21 Y HN 0.290 nan 8.280 nan 0.000 0.458 22 T N -2.049 112.599 114.554 0.157 0.000 3.262 22 T HA 0.399 4.749 4.350 0.000 0.000 0.300 22 T C 1.035 175.772 174.700 0.062 0.000 0.959 22 T CA 0.045 62.188 62.100 0.070 0.000 0.936 22 T CB 0.032 68.848 68.868 -0.086 0.000 1.169 22 T HN 1.084 nan 8.240 nan 0.000 0.532 23 G N 1.341 110.196 108.800 0.091 0.000 2.141 23 G HA2 -0.245 3.716 3.960 0.000 0.000 0.231 23 G HA3 -0.245 3.716 3.960 0.000 0.000 0.231 23 G C 0.144 175.075 174.900 0.052 0.000 0.984 23 G CA 0.015 45.154 45.100 0.065 0.000 0.660 23 G HN 0.879 nan 8.290 nan 0.000 0.525 24 S N 0.631 116.362 115.700 0.051 0.000 2.546 24 S HA 0.366 4.836 4.470 0.000 0.000 0.290 24 S C 1.526 176.152 174.600 0.043 0.000 1.290 24 S CA 1.004 59.225 58.200 0.036 0.000 1.069 24 S CB 0.063 63.279 63.200 0.027 0.000 0.846 24 S HN 0.833 nan 8.310 nan 0.000 0.495 25 N N 0.810 119.536 118.700 0.044 0.000 2.909 25 N HA -0.152 4.589 4.740 0.000 0.000 0.242 25 N C -0.659 174.889 175.510 0.065 0.000 0.975 25 N CA 0.961 54.042 53.050 0.052 0.000 0.921 25 N CB -1.601 36.910 38.487 0.039 0.000 1.112 25 N HN 0.357 nan 8.380 nan 0.000 0.581 26 V N 1.549 121.505 119.914 0.070 0.000 2.407 26 V HA 0.210 4.330 4.120 0.000 0.000 0.278 26 V C 0.740 176.907 176.094 0.121 0.000 1.037 26 V CA -0.440 61.907 62.300 0.078 0.000 0.900 26 V CB 1.807 33.669 31.823 0.066 0.000 0.983 26 V HN -0.022 nan 8.190 nan 0.000 0.459 27 K N 3.871 124.347 120.400 0.127 0.000 2.262 27 K HA 0.588 4.908 4.320 0.000 0.000 0.282 27 K C -1.093 175.611 176.600 0.173 0.000 1.066 27 K CA -0.404 56.007 56.287 0.206 0.000 0.901 27 K CB 1.668 34.203 32.500 0.059 0.000 1.089 27 K HN 0.460 nan 8.250 nan 0.000 0.476 28 V N 2.518 122.594 119.914 0.269 0.000 2.409 28 V HA 0.368 4.488 4.120 0.000 0.000 0.291 28 V C -0.243 176.019 176.094 0.281 0.000 1.020 28 V CA -1.033 61.389 62.300 0.203 0.000 0.848 28 V CB 1.472 33.380 31.823 0.141 0.000 0.990 28 V HN 0.848 nan 8.190 nan 0.000 0.430 29 A N 4.832 127.784 122.820 0.221 0.000 2.276 29 A HA 0.688 5.008 4.320 0.000 0.000 0.300 29 A C -0.307 177.374 177.584 0.163 0.000 1.235 29 A CA -0.376 51.809 52.037 0.247 0.000 0.867 29 A CB 0.783 19.927 19.000 0.239 0.000 1.137 29 A HN 0.689 nan 8.150 nan 0.000 0.527 30 V N 5.369 125.367 119.914 0.141 0.000 2.339 30 V HA 0.163 4.283 4.120 0.000 0.000 0.261 30 V C 0.060 176.200 176.094 0.076 0.000 1.058 30 V CA 0.095 62.450 62.300 0.091 0.000 0.897 30 V CB 0.288 32.150 31.823 0.065 0.000 1.052 30 V HN 0.714 nan 8.190 nan 0.000 0.480 31 I N 5.487 126.106 120.570 0.080 0.000 2.291 31 I HA 0.438 4.608 4.170 0.000 0.000 0.290 31 I C 0.181 176.342 176.117 0.073 0.000 1.050 31 I CA 0.480 61.819 61.300 0.065 0.000 1.245 31 I CB 0.502 38.548 38.000 0.077 0.000 1.405 31 I HN 0.673 nan 8.210 nan 0.000 0.478 32 D N 2.554 122.991 120.400 0.062 0.000 3.734 32 D HA 0.041 4.681 4.640 0.000 0.000 0.350 32 D C 0.363 176.707 176.300 0.074 0.000 1.511 32 D CA -0.111 53.950 54.000 0.102 0.000 0.956 32 D CB 1.099 41.986 40.800 0.145 0.000 1.470 32 D HN 0.292 nan 8.370 nan 0.000 0.598 33 S N 0.049 115.813 115.700 0.106 0.000 2.671 33 S HA 0.499 4.969 4.470 0.000 0.000 0.220 33 S C 0.875 175.488 174.600 0.022 0.000 0.951 33 S CA 1.014 59.253 58.200 0.065 0.000 0.932 33 S CB -0.197 63.061 63.200 0.098 0.000 0.777 33 S HN 0.977 nan 8.310 nan 0.000 0.508 34 G N 0.450 109.249 108.800 -0.003 0.000 2.541 34 G HA2 0.044 4.004 3.960 0.000 0.000 0.686 34 G HA3 0.044 4.004 3.960 0.000 0.000 0.686 34 G C -1.185 173.722 174.900 0.011 0.000 1.286 34 G CA -0.644 44.434 45.100 -0.037 0.000 0.894 34 G HN 0.540 nan 8.290 nan 0.000 0.575 35 I N 0.244 120.833 120.570 0.032 0.000 2.534 35 I HA 0.274 4.444 4.170 0.000 0.000 0.288 35 I C -0.857 175.313 176.117 0.089 0.000 1.077 35 I CA -0.819 60.515 61.300 0.056 0.000 1.051 35 I CB 2.150 40.188 38.000 0.063 0.000 1.234 35 I HN 0.551 nan 8.210 nan 0.000 0.425 36 D N 4.051 124.486 120.400 0.059 0.000 2.357 36 D HA 0.017 4.658 4.640 0.000 0.000 0.265 36 D C 1.279 177.620 176.300 0.068 0.000 1.334 36 D CA 0.194 54.236 54.000 0.070 0.000 0.984 36 D CB 0.891 41.727 40.800 0.059 0.000 1.077 36 D HN 0.587 nan 8.370 nan 0.000 0.514 37 S N 1.486 117.229 115.700 0.072 0.000 2.515 37 S HA -0.097 4.373 4.470 0.000 0.000 0.231 37 S C 1.703 176.288 174.600 -0.024 0.000 0.987 37 S CA 0.204 58.398 58.200 -0.009 0.000 0.936 37 S CB 0.087 63.206 63.200 -0.134 0.000 0.766 37 S HN 0.251 nan 8.310 nan 0.000 0.528 38 S N 0.684 116.383 115.700 -0.002 0.000 2.561 38 S HA 0.056 4.526 4.470 0.000 0.000 0.225 38 S C 0.622 175.211 174.600 -0.018 0.000 0.977 38 S CA -0.175 58.012 58.200 -0.023 0.000 0.926 38 S CB -0.470 62.711 63.200 -0.031 0.000 0.769 38 S HN 0.670 nan 8.310 nan 0.000 0.533 39 H N 3.383 122.411 119.070 -0.070 0.000 2.929 39 H HA 0.065 4.621 4.556 0.000 0.000 0.317 39 H C -1.761 173.528 175.328 -0.066 0.000 1.031 39 H CA -1.239 54.756 56.048 -0.088 0.000 1.466 39 H CB 1.252 30.944 29.762 -0.117 0.000 1.482 39 H HN 0.077 nan 8.280 nan 0.000 0.561 40 P HA -0.075 nan 4.420 nan 0.000 0.230 40 P C 0.549 177.950 177.300 0.169 0.000 1.158 40 P CA 0.780 63.920 63.100 0.066 0.000 0.769 40 P CB 0.486 32.185 31.700 -0.001 0.000 0.807 41 D N -0.635 120.001 120.400 0.393 0.000 2.388 41 D HA 0.217 4.857 4.640 0.000 0.000 0.221 41 D C 0.066 176.382 176.300 0.026 0.000 1.133 41 D CA 0.074 54.192 54.000 0.195 0.000 0.831 41 D CB -0.190 40.776 40.800 0.276 0.000 0.962 41 D HN 0.118 nan 8.370 nan 0.000 0.502 42 L N 0.254 121.492 121.223 0.025 0.000 2.388 42 L HA 0.477 4.817 4.340 0.000 0.000 0.264 42 L C -0.340 176.507 176.870 -0.038 0.000 0.998 42 L CA -1.005 53.806 54.840 -0.049 0.000 0.817 42 L CB 2.636 44.645 42.059 -0.084 0.000 1.338 42 L HN -0.323 nan 8.230 nan 0.000 0.414 43 K N 2.072 122.434 120.400 -0.064 0.000 2.483 43 K HA 0.560 4.880 4.320 0.000 0.000 0.256 43 K C -1.574 174.957 176.600 -0.116 0.000 0.961 43 K CA -0.490 55.746 56.287 -0.085 0.000 0.873 43 K CB 1.787 34.240 32.500 -0.079 0.000 1.107 43 K HN 0.360 nan 8.250 nan 0.000 0.432 44 V N 3.938 123.766 119.914 -0.144 0.000 2.407 44 V HA 0.259 4.379 4.120 0.000 0.000 0.278 44 V C 0.930 176.864 176.094 -0.267 0.000 1.037 44 V CA -0.158 62.035 62.300 -0.177 0.000 0.900 44 V CB 1.122 32.872 31.823 -0.123 0.000 0.983 44 V HN 0.987 nan 8.190 nan 0.000 0.459 45 A N 3.669 126.264 122.820 -0.376 0.000 2.081 45 A HA 0.664 4.984 4.320 0.000 0.000 0.214 45 A C 1.054 178.442 177.584 -0.325 0.000 1.158 45 A CA 0.963 52.754 52.037 -0.410 0.000 0.724 45 A CB 0.026 18.679 19.000 -0.578 0.000 0.826 45 A HN 1.243 nan 8.150 nan 0.000 0.463 46 G N -3.649 104.988 108.800 -0.271 0.000 2.340 46 G HA2 0.602 4.562 3.960 0.000 0.000 0.299 46 G HA3 0.602 4.562 3.960 0.000 0.000 0.299 46 G C -0.350 174.865 174.900 0.526 0.000 1.291 46 G CA 0.074 45.333 45.100 0.265 0.000 0.841 46 G HN 1.620 nan 8.290 nan 0.000 0.500 47 G N -2.022 107.083 108.800 0.507 0.000 2.359 47 G HA2 0.742 4.702 3.960 0.000 0.000 0.293 47 G HA3 0.742 4.702 3.960 0.000 0.000 0.293 47 G C -0.968 173.638 174.900 -0.491 0.000 1.300 47 G CA 0.935 45.977 45.100 -0.098 0.000 0.888 47 G HN 2.495 nan 8.290 nan 0.000 0.541 48 A N -1.149 121.164 122.820 -0.845 0.000 2.605 48 A HA 0.930 5.250 4.320 0.000 0.000 0.294 48 A C -0.514 176.701 177.584 -0.614 0.000 1.062 48 A CA 0.529 52.119 52.037 -0.745 0.000 0.682 48 A CB 1.355 19.674 19.000 -1.135 0.000 1.278 48 A HN 2.177 nan 8.150 nan 0.000 0.410 49 S N 1.187 116.623 115.700 -0.440 0.000 2.454 49 S HA 0.581 5.051 4.470 0.000 0.000 0.306 49 S C 0.389 174.811 174.600 -0.297 0.000 1.100 49 S CA -0.609 57.378 58.200 -0.354 0.000 1.087 49 S CB 0.475 63.483 63.200 -0.319 0.000 1.019 49 S HN 0.542 nan 8.310 nan 0.000 0.480 50 M N 3.987 123.421 119.600 -0.276 0.000 2.383 50 M HA 0.261 4.741 4.480 0.000 0.000 0.247 50 M C -0.283 175.692 176.300 -0.543 0.000 1.117 50 M CA 0.177 55.316 55.300 -0.268 0.000 0.995 50 M CB -0.143 32.392 32.600 -0.110 0.000 1.480 50 M HN 0.330 nan 8.290 nan 0.000 0.485 51 V N 3.077 122.650 119.914 -0.569 0.000 2.368 51 V HA 0.139 4.259 4.120 0.000 0.000 0.266 51 V C -1.419 174.277 176.094 -0.664 0.000 1.045 51 V CA -0.864 60.903 62.300 -0.888 0.000 0.899 51 V CB 0.856 32.353 31.823 -0.543 0.000 1.006 51 V HN 0.126 nan 8.190 nan 0.000 0.470 52 P HA -0.157 nan 4.420 nan 0.000 0.216 52 P C 1.507 178.662 177.300 -0.241 0.000 1.153 52 P CA 1.636 64.513 63.100 -0.371 0.000 0.858 52 P CB 0.190 31.734 31.700 -0.260 0.000 0.789 53 S N -2.382 113.179 115.700 -0.232 0.000 2.556 53 S HA 0.121 4.591 4.470 0.000 0.000 0.216 53 S C 0.478 175.002 174.600 -0.127 0.000 0.970 53 S CA -0.152 57.968 58.200 -0.132 0.000 0.912 53 S CB -0.512 62.645 63.200 -0.071 0.000 0.790 53 S HN 0.108 nan 8.310 nan 0.000 0.504 54 E N 1.682 121.775 120.200 -0.177 0.000 2.731 54 E HA 0.167 4.517 4.350 0.000 0.000 0.248 54 E C -0.061 176.433 176.600 -0.176 0.000 1.084 54 E CA -0.126 56.186 56.400 -0.147 0.000 0.776 54 E CB 1.247 30.868 29.700 -0.132 0.000 1.404 54 E HN 0.506 nan 8.360 nan 0.000 0.395 55 T N -1.061 113.404 114.554 -0.149 0.000 3.100 55 T HA 0.003 4.354 4.350 0.000 0.000 0.253 55 T C 0.715 175.310 174.700 -0.176 0.000 1.118 55 T CA -0.106 61.897 62.100 -0.162 0.000 1.058 55 T CB 0.006 68.803 68.868 -0.119 0.000 0.953 55 T HN 0.033 nan 8.240 nan 0.000 0.515 56 N N 2.767 121.370 118.700 -0.163 0.000 2.485 56 N HA 0.289 5.029 4.740 0.000 0.000 0.243 56 N C -1.917 173.414 175.510 -0.298 0.000 0.987 56 N CA -2.579 50.360 53.050 -0.185 0.000 0.940 56 N CB 2.043 40.488 38.487 -0.071 0.000 1.122 56 N HN 0.027 nan 8.380 nan 0.000 0.509 57 P HA 0.005 nan 4.420 nan 0.000 0.233 57 P C 0.254 177.233 177.300 -0.536 0.000 1.167 57 P CA 0.686 63.411 63.100 -0.624 0.000 0.770 57 P CB -0.003 31.168 31.700 -0.880 0.000 0.837 58 F N -0.289 119.624 119.950 -0.062 0.000 2.693 58 F HA 0.311 4.838 4.527 0.000 0.000 0.303 58 F C 1.256 177.035 175.800 -0.036 0.000 1.097 58 F CA -0.460 57.511 58.000 -0.048 0.000 1.330 58 F CB -0.436 38.536 39.000 -0.045 0.000 1.067 58 F HN -0.050 nan 8.300 nan 0.000 0.565 59 Q N 1.330 121.161 119.800 0.052 0.000 2.341 59 Q HA 0.233 4.573 4.340 0.000 0.000 0.268 59 Q C -1.436 174.567 176.000 0.004 0.000 1.013 59 Q CA -0.569 55.251 55.803 0.030 0.000 0.798 59 Q CB 1.163 29.906 28.738 0.008 0.000 1.253 59 Q HN 0.034 nan 8.270 nan 0.000 0.457 60 D N 3.302 123.716 120.400 0.024 0.000 2.454 60 D HA 0.172 4.812 4.640 0.000 0.000 0.225 60 D C -0.182 176.137 176.300 0.032 0.000 1.081 60 D CA -0.343 53.673 54.000 0.026 0.000 0.864 60 D CB 0.731 41.556 40.800 0.042 0.000 1.040 60 D HN 0.540 nan 8.370 nan 0.000 0.517 61 N N 3.040 121.754 118.700 0.023 0.000 2.461 61 N HA -0.077 4.663 4.740 0.000 0.000 0.188 61 N C 0.879 176.413 175.510 0.040 0.000 1.134 61 N CA 0.083 53.148 53.050 0.025 0.000 0.878 61 N CB 0.306 38.799 38.487 0.011 0.000 0.972 61 N HN 0.522 nan 8.380 nan 0.000 0.456 62 N N 0.496 119.231 118.700 0.059 0.000 2.571 62 N HA -0.099 4.641 4.740 0.000 0.000 0.195 62 N C 0.708 176.292 175.510 0.124 0.000 1.040 62 N CA 1.580 54.678 53.050 0.079 0.000 0.890 62 N CB 0.521 39.057 38.487 0.081 0.000 1.233 62 N HN 0.109 nan 8.380 nan 0.000 0.435 63 S N -1.599 114.186 115.700 0.141 0.000 1.613 63 S HA -0.183 4.287 4.470 0.000 0.000 0.248 63 S C 1.176 175.910 174.600 0.222 0.000 0.964 63 S CA 0.759 59.058 58.200 0.165 0.000 1.207 63 S CB -2.295 61.029 63.200 0.206 0.000 1.440 63 S HN 0.583 nan 8.310 nan 0.000 0.529 64 H N 1.968 121.139 119.070 0.167 0.000 2.321 64 H HA 0.041 4.597 4.556 0.000 0.000 0.300 64 H C 2.245 177.652 175.328 0.131 0.000 1.087 64 H CA 2.434 58.597 56.048 0.191 0.000 1.319 64 H CB -0.897 28.939 29.762 0.123 0.000 1.379 64 H HN 0.654 nan 8.280 nan 0.000 0.501 65 G N -0.548 108.362 108.800 0.183 0.000 2.432 65 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 65 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 65 G C 1.769 176.672 174.900 0.005 0.000 1.135 65 G CA 1.163 46.314 45.100 0.085 0.000 0.767 65 G HN 0.416 nan 8.290 nan 0.000 0.550 66 T N -0.362 114.198 114.554 0.009 0.000 2.746 66 T HA -0.108 4.242 4.350 0.000 0.000 0.267 66 T C 2.023 176.651 174.700 -0.119 0.000 1.039 66 T CA 1.199 63.269 62.100 -0.050 0.000 1.142 66 T CB -0.338 68.510 68.868 -0.032 0.000 0.866 66 T HN 0.392 nan 8.240 nan 0.000 0.444 67 H N 0.711 119.658 119.070 -0.204 0.000 2.326 67 H HA -0.009 4.547 4.556 0.000 0.000 0.301 67 H C 2.284 177.477 175.328 -0.225 0.000 1.081 67 H CA 1.371 57.252 56.048 -0.280 0.000 1.334 67 H CB -0.367 29.142 29.762 -0.421 0.000 1.385 67 H HN 0.145 nan 8.280 nan 0.000 0.504 68 V N 1.451 121.318 119.914 -0.078 0.000 2.287 68 V HA -0.291 3.829 4.120 0.000 0.000 0.248 68 V C 3.066 179.093 176.094 -0.112 0.000 1.053 68 V CA 1.710 63.952 62.300 -0.097 0.000 1.027 68 V CB -1.254 30.494 31.823 -0.125 0.000 0.646 68 V HN 0.571 nan 8.190 nan 0.000 0.447 69 A N 0.480 123.239 122.820 -0.102 0.000 1.908 69 A HA -0.133 4.187 4.320 0.000 0.000 0.218 69 A C 2.424 179.921 177.584 -0.144 0.000 1.181 69 A CA 2.034 54.014 52.037 -0.094 0.000 0.627 69 A CB -1.251 17.707 19.000 -0.070 0.000 0.818 69 A HN 0.552 nan 8.150 nan 0.000 0.445 70 G N -1.415 107.254 108.800 -0.218 0.000 2.432 70 G HA2 -0.126 3.834 3.960 0.000 0.000 0.219 70 G HA3 -0.126 3.834 3.960 0.000 0.000 0.219 70 G C 1.525 176.283 174.900 -0.236 0.000 1.135 70 G CA 1.603 46.553 45.100 -0.250 0.000 0.767 70 G HN 0.441 nan 8.290 nan 0.000 0.550 71 T N 0.738 115.130 114.554 -0.270 0.000 2.821 71 T HA -0.069 4.281 4.350 0.000 0.000 0.267 71 T C 2.596 177.156 174.700 -0.234 0.000 1.046 71 T CA 1.087 63.007 62.100 -0.300 0.000 1.139 71 T CB -0.141 68.511 68.868 -0.361 0.000 0.871 71 T HN 0.082 nan 8.240 nan 0.000 0.454 72 V N 1.010 120.830 119.914 -0.157 0.000 2.295 72 V HA 0.003 4.124 4.120 0.000 0.000 0.246 72 V C 1.995 178.049 176.094 -0.066 0.000 1.049 72 V CA 1.758 64.006 62.300 -0.087 0.000 1.024 72 V CB -0.568 31.231 31.823 -0.040 0.000 0.648 72 V HN 0.559 nan 8.190 nan 0.000 0.447 73 A N -1.431 121.342 122.820 -0.079 0.000 2.504 73 A HA 0.701 5.021 4.320 0.000 0.000 0.263 73 A C 0.564 178.100 177.584 -0.080 0.000 0.885 73 A CA 0.322 52.322 52.037 -0.061 0.000 1.086 73 A CB -0.261 18.715 19.000 -0.040 0.000 1.203 73 A HN 0.528 nan 8.150 nan 0.000 0.496 74 A N 0.543 123.303 122.820 -0.101 0.000 2.565 74 A HA 0.456 4.776 4.320 0.000 0.000 0.237 74 A C 0.425 177.968 177.584 -0.068 0.000 1.053 74 A CA 0.303 52.284 52.037 -0.094 0.000 0.755 74 A CB -0.191 18.752 19.000 -0.095 0.000 0.980 74 A HN 0.639 nan 8.150 nan 0.000 0.506 75 L N 1.596 122.789 121.223 -0.051 0.000 2.452 75 L HA 0.081 4.421 4.340 0.000 0.000 0.267 75 L C 0.828 177.664 176.870 -0.057 0.000 1.188 75 L CA -0.377 54.432 54.840 -0.051 0.000 0.821 75 L CB 0.234 42.275 42.059 -0.031 0.000 1.102 75 L HN 0.815 nan 8.230 nan 0.000 0.470 76 N N 2.522 121.174 118.700 -0.079 0.000 2.415 76 N HA 0.187 4.927 4.740 0.000 0.000 0.246 76 N C -0.903 174.571 175.510 -0.060 0.000 1.078 76 N CA -0.167 52.831 53.050 -0.086 0.000 0.942 76 N CB -0.037 38.370 38.487 -0.135 0.000 1.140 76 N HN 0.731 nan 8.380 nan 0.000 0.501 77 N N -0.358 118.316 118.700 -0.044 0.000 3.575 77 N HA 0.169 4.909 4.740 0.000 0.000 0.343 77 N C -0.683 174.811 175.510 -0.028 0.000 1.574 77 N CA -0.477 52.554 53.050 -0.031 0.000 0.832 77 N CB -0.215 38.261 38.487 -0.019 0.000 2.151 77 N HN 0.082 nan 8.380 nan 0.000 0.552 78 S N -1.199 114.489 115.700 -0.020 0.000 2.583 78 S HA 0.443 4.913 4.470 0.000 0.000 0.239 78 S C 0.461 175.047 174.600 -0.024 0.000 0.966 78 S CA -0.595 57.592 58.200 -0.022 0.000 0.973 78 S CB -1.452 61.737 63.200 -0.019 0.000 0.794 78 S HN 0.619 nan 8.310 nan 0.000 0.463 79 I N -4.132 116.427 120.570 -0.019 0.000 2.934 79 I HA 0.878 5.048 4.170 0.000 0.000 0.306 79 I C 0.743 176.823 176.117 -0.063 0.000 1.110 79 I CA -0.527 60.761 61.300 -0.020 0.000 1.019 79 I CB 1.284 39.310 38.000 0.043 0.000 1.227 79 I HN 0.268 nan 8.210 nan 0.000 0.434 80 G N 2.737 111.417 108.800 -0.201 0.000 2.611 80 G HA2 -0.170 3.791 3.960 0.000 0.000 0.301 80 G HA3 -0.170 3.791 3.960 0.000 0.000 0.301 80 G C 0.032 174.714 174.900 -0.362 0.000 1.233 80 G CA 0.846 45.625 45.100 -0.535 0.000 0.993 80 G HN 1.782 nan 8.290 nan 0.000 0.553 81 V N -2.029 117.766 119.914 -0.199 0.000 3.193 81 V HA 0.890 5.010 4.120 0.000 0.000 0.320 81 V C 0.119 176.176 176.094 -0.061 0.000 1.112 81 V CA -0.484 61.746 62.300 -0.117 0.000 1.026 81 V CB 1.717 33.490 31.823 -0.082 0.000 1.128 81 V HN 1.574 nan 8.190 nan 0.000 0.452 82 L N 1.807 123.000 121.223 -0.050 0.000 2.341 82 L HA 0.908 5.248 4.340 0.000 0.000 0.278 82 L C 0.477 177.327 176.870 -0.034 0.000 1.005 82 L CA 0.280 55.099 54.840 -0.035 0.000 0.818 82 L CB 1.025 43.082 42.059 -0.003 0.000 1.259 82 L HN 1.090 nan 8.230 nan 0.000 0.418 83 G N 3.095 111.867 108.800 -0.048 0.000 2.562 83 G HA2 0.406 4.366 3.960 0.000 0.000 0.275 83 G HA3 0.406 4.366 3.960 0.000 0.000 0.275 83 G C 0.759 175.673 174.900 0.023 0.000 1.196 83 G CA -0.235 44.833 45.100 -0.054 0.000 0.908 83 G HN 0.591 nan 8.290 nan 0.000 0.524 84 V N 0.927 120.841 119.914 0.001 0.000 2.343 84 V HA -0.014 4.106 4.120 0.000 0.000 0.247 84 V C 1.985 178.192 176.094 0.188 0.000 1.051 84 V CA 2.312 64.662 62.300 0.083 0.000 1.036 84 V CB -0.526 31.302 31.823 0.008 0.000 0.654 84 V HN 0.861 nan 8.190 nan 0.000 0.451 85 A N 0.091 122.959 122.820 0.081 0.000 3.105 85 A HA 0.536 4.856 4.320 0.000 0.000 0.336 85 A C -1.513 176.069 177.584 -0.003 0.000 1.042 85 A CA -0.929 51.150 52.037 0.070 0.000 0.851 85 A CB 0.428 19.463 19.000 0.059 0.000 1.068 85 A HN 0.318 nan 8.150 nan 0.000 0.477 86 P HA -0.051 nan 4.420 nan 0.000 0.230 86 P C 0.848 178.104 177.300 -0.074 0.000 1.158 86 P CA 1.073 64.117 63.100 -0.092 0.000 0.769 86 P CB 0.359 31.959 31.700 -0.166 0.000 0.807 87 S N -0.898 114.768 115.700 -0.056 0.000 2.557 87 S HA 0.342 4.812 4.470 0.000 0.000 0.223 87 S C 1.069 175.664 174.600 -0.008 0.000 0.969 87 S CA -0.371 57.807 58.200 -0.036 0.000 0.927 87 S CB -0.155 63.025 63.200 -0.033 0.000 0.806 87 S HN 0.200 nan 8.310 nan 0.000 0.489 88 A N 1.617 124.439 122.820 0.003 0.000 2.425 88 A HA 0.441 4.761 4.320 0.000 0.000 0.242 88 A C 0.410 178.010 177.584 0.027 0.000 1.077 88 A CA -0.103 51.953 52.037 0.033 0.000 0.781 88 A CB 0.177 19.204 19.000 0.044 0.000 1.020 88 A HN 0.250 nan 8.150 nan 0.000 0.494 89 S N 0.722 116.466 115.700 0.074 0.000 2.416 89 S HA 0.355 4.825 4.470 0.000 0.000 0.287 89 S C -0.374 174.263 174.600 0.062 0.000 1.139 89 S CA -0.228 58.007 58.200 0.057 0.000 1.058 89 S CB 0.001 63.322 63.200 0.202 0.000 0.967 89 S HN 0.569 nan 8.310 nan 0.000 0.495 90 L N 5.475 126.623 121.223 -0.124 0.000 2.275 90 L HA 0.530 4.870 4.340 0.000 0.000 0.288 90 L C -1.541 175.188 176.870 -0.235 0.000 1.046 90 L CA -0.290 54.517 54.840 -0.056 0.000 0.805 90 L CB 0.252 42.276 42.059 -0.058 0.000 1.193 90 L HN 0.513 nan 8.230 nan 0.000 0.426 91 Y N 3.874 124.247 120.300 0.123 0.000 2.341 91 Y HA 0.668 5.218 4.550 0.000 0.000 0.338 91 Y C 0.350 176.300 175.900 0.084 0.000 0.965 91 Y CA -0.795 57.402 58.100 0.161 0.000 1.108 91 Y CB 1.833 40.454 38.460 0.269 0.000 1.180 91 Y HN 0.718 nan 8.280 nan 0.000 0.458 92 A N 3.585 126.500 122.820 0.158 0.000 2.343 92 A HA 0.573 4.893 4.320 0.000 0.000 0.305 92 A C -0.839 176.643 177.584 -0.169 0.000 1.308 92 A CA -0.475 51.572 52.037 0.017 0.000 0.949 92 A CB -0.307 18.710 19.000 0.028 0.000 1.148 92 A HN 0.548 nan 8.150 nan 0.000 0.545 93 V N 4.637 124.469 119.914 -0.137 0.000 2.257 93 V HA 0.196 4.316 4.120 0.000 0.000 0.269 93 V C 0.424 176.419 176.094 -0.165 0.000 1.040 93 V CA -0.525 61.625 62.300 -0.250 0.000 0.813 93 V CB 0.785 32.526 31.823 -0.137 0.000 1.065 93 V HN 0.864 nan 8.190 nan 0.000 0.457 94 K N 3.731 123.994 120.400 -0.228 0.000 2.316 94 K HA 0.355 4.675 4.320 0.000 0.000 0.289 94 K C 0.545 177.077 176.600 -0.113 0.000 1.070 94 K CA -0.097 56.097 56.287 -0.154 0.000 0.928 94 K CB 1.220 33.596 32.500 -0.206 0.000 1.039 94 K HN 0.584 nan 8.250 nan 0.000 0.480 95 V N 2.630 122.536 119.914 -0.013 0.000 3.398 95 V HA 0.313 4.433 4.120 0.000 0.000 0.298 95 V C -0.273 175.953 176.094 0.221 0.000 1.496 95 V CA -0.412 61.944 62.300 0.094 0.000 1.044 95 V CB -0.099 31.797 31.823 0.122 0.000 0.880 95 V HN 0.489 nan 8.190 nan 0.000 0.443 96 L N 1.495 122.796 121.223 0.131 0.000 2.365 96 L HA 0.906 5.246 4.340 0.000 0.000 0.273 96 L C 0.826 177.761 176.870 0.108 0.000 1.000 96 L CA -0.323 54.611 54.840 0.157 0.000 0.819 96 L CB 1.651 43.754 42.059 0.073 0.000 1.284 96 L HN 0.215 nan 8.230 nan 0.000 0.418 97 G N 0.453 109.347 108.800 0.156 0.000 2.563 97 G HA2 0.416 4.376 3.960 0.000 0.000 0.283 97 G HA3 0.416 4.376 3.960 0.000 0.000 0.283 97 G C 0.981 175.913 174.900 0.053 0.000 1.309 97 G CA 0.142 45.291 45.100 0.082 0.000 1.022 97 G HN 0.797 nan 8.290 nan 0.000 0.501 98 A N -0.054 122.786 122.820 0.034 0.000 1.958 98 A HA -0.162 4.158 4.320 0.000 0.000 0.221 98 A C 1.880 179.480 177.584 0.026 0.000 1.178 98 A CA 2.493 54.547 52.037 0.028 0.000 0.642 98 A CB -0.560 18.453 19.000 0.020 0.000 0.816 98 A HN 0.675 nan 8.150 nan 0.000 0.453 99 D N -2.210 118.208 120.400 0.030 0.000 2.336 99 D HA 0.280 4.921 4.640 0.000 0.000 0.229 99 D C 1.130 177.427 176.300 -0.005 0.000 1.061 99 D CA 0.956 54.965 54.000 0.014 0.000 0.875 99 D CB -0.688 40.123 40.800 0.017 0.000 0.904 99 D HN 0.898 nan 8.370 nan 0.000 0.525 100 G N -0.306 108.492 108.800 -0.003 0.000 2.176 100 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 100 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 100 G C 0.256 175.131 174.900 -0.041 0.000 0.979 100 G CA 0.447 45.517 45.100 -0.049 0.000 0.641 100 G HN 0.966 nan 8.290 nan 0.000 0.530 101 S N -0.960 114.747 115.700 0.011 0.000 2.600 101 S HA 0.929 5.399 4.470 0.000 0.000 0.300 101 S C -0.077 174.559 174.600 0.060 0.000 1.087 101 S CA 0.242 58.441 58.200 -0.000 0.000 0.965 101 S CB 2.768 65.955 63.200 -0.022 0.000 1.089 101 S HN 1.848 nan 8.310 nan 0.000 0.496 102 G N 0.801 109.578 108.800 -0.038 0.000 2.696 102 G HA2 0.531 4.491 3.960 0.000 0.000 0.295 102 G HA3 0.531 4.491 3.960 0.000 0.000 0.295 102 G C -1.459 173.157 174.900 -0.473 0.000 1.398 102 G CA -0.761 44.268 45.100 -0.119 0.000 0.920 102 G HN 0.599 nan 8.290 nan 0.000 0.492 103 Q N 0.170 119.243 119.800 -1.211 0.000 2.373 103 Q HA 0.144 4.484 4.340 0.000 0.000 0.255 103 Q C 0.655 176.438 176.000 -0.362 0.000 0.980 103 Q CA -0.345 54.927 55.803 -0.885 0.000 0.882 103 Q CB 0.994 28.882 28.738 -1.417 0.000 1.249 103 Q HN 0.633 nan 8.270 nan 0.000 0.438 104 Y N 0.983 121.113 120.300 -0.283 0.000 2.151 104 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 104 Y C 2.527 178.394 175.900 -0.054 0.000 1.166 104 Y CA 1.966 59.995 58.100 -0.119 0.000 1.163 104 Y CB -0.519 37.892 38.460 -0.083 0.000 0.974 104 Y HN 0.718 nan 8.280 nan 0.000 0.511 105 S N -1.206 114.542 115.700 0.080 0.000 2.399 105 S HA -0.202 4.268 4.470 0.000 0.000 0.231 105 S C 1.770 176.528 174.600 0.264 0.000 1.022 105 S CA 1.204 59.489 58.200 0.142 0.000 0.983 105 S CB -0.849 62.436 63.200 0.142 0.000 0.803 105 S HN 0.474 nan 8.310 nan 0.000 0.480 106 W N 1.263 122.587 121.300 0.040 0.000 2.381 106 W HA 0.218 4.879 4.660 0.000 0.000 0.301 106 W C 2.080 178.601 176.519 0.003 0.000 1.205 106 W CA -0.729 56.623 57.345 0.012 0.000 1.285 106 W CB -1.414 28.044 29.460 -0.003 0.000 1.133 106 W HN 0.305 nan 8.180 nan 0.000 0.521 107 I N 0.127 120.817 120.570 0.199 0.000 2.226 107 I HA -0.263 3.907 4.170 0.000 0.000 0.245 107 I C 2.356 178.530 176.117 0.094 0.000 1.100 107 I CA 1.384 62.739 61.300 0.092 0.000 1.374 107 I CB -1.018 36.965 38.000 -0.028 0.000 1.057 107 I HN -0.159 nan 8.210 nan 0.000 0.413 108 I N 0.298 120.929 120.570 0.102 0.000 2.226 108 I HA -0.300 3.870 4.170 0.000 0.000 0.245 108 I C 2.110 178.296 176.117 0.114 0.000 1.100 108 I CA 1.126 62.486 61.300 0.099 0.000 1.374 108 I CB -0.486 37.574 38.000 0.100 0.000 1.057 108 I HN 0.272 nan 8.210 nan 0.000 0.413 109 N N 1.118 119.901 118.700 0.138 0.000 2.149 109 N HA -0.133 4.607 4.740 0.000 0.000 0.188 109 N C 1.891 177.492 175.510 0.152 0.000 1.019 109 N CA 1.586 54.718 53.050 0.136 0.000 0.857 109 N CB -0.759 37.807 38.487 0.132 0.000 0.997 109 N HN 0.435 nan 8.380 nan 0.000 0.426 110 G N 1.167 110.045 108.800 0.130 0.000 2.421 110 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 110 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 110 G C 1.668 176.682 174.900 0.190 0.000 1.171 110 G CA 0.457 45.634 45.100 0.129 0.000 0.775 110 G HN 0.276 nan 8.290 nan 0.000 0.543 111 I N 0.610 121.264 120.570 0.141 0.000 2.163 111 I HA -0.149 4.021 4.170 0.000 0.000 0.243 111 I C 2.766 178.957 176.117 0.124 0.000 1.085 111 I CA 1.115 62.488 61.300 0.123 0.000 1.347 111 I CB -0.160 37.892 38.000 0.086 0.000 1.044 111 I HN 0.122 nan 8.210 nan 0.000 0.408 112 E N -0.072 120.201 120.200 0.122 0.000 2.077 112 E HA -0.280 4.071 4.350 0.000 0.000 0.193 112 E C 1.833 178.500 176.600 0.112 0.000 0.989 112 E CA 1.468 57.925 56.400 0.095 0.000 0.800 112 E CB -0.411 29.342 29.700 0.087 0.000 0.746 112 E HN 0.631 nan 8.360 nan 0.000 0.452 113 W N 1.706 123.006 121.300 0.000 0.000 2.338 113 W HA -0.216 4.444 4.660 0.000 0.000 0.304 113 W C 2.458 178.960 176.519 -0.029 0.000 1.212 113 W CA 2.489 59.828 57.345 -0.011 0.000 1.264 113 W CB -0.249 29.207 29.460 -0.006 0.000 1.142 113 W HN 0.065 nan 8.180 nan 0.000 0.512 114 A N 0.346 123.348 122.820 0.303 0.000 1.902 114 A HA -0.204 4.116 4.320 0.000 0.000 0.217 114 A C 1.961 179.480 177.584 -0.107 0.000 1.181 114 A CA 2.082 54.194 52.037 0.124 0.000 0.623 114 A CB -1.030 18.085 19.000 0.193 0.000 0.818 114 A HN 0.410 nan 8.150 nan 0.000 0.443 115 I N -0.258 120.276 120.570 -0.060 0.000 2.179 115 I HA -0.267 3.903 4.170 0.000 0.000 0.242 115 I C 2.912 178.930 176.117 -0.166 0.000 1.088 115 I CA 1.155 62.404 61.300 -0.086 0.000 1.357 115 I CB -0.350 37.626 38.000 -0.039 0.000 1.051 115 I HN 0.336 nan 8.210 nan 0.000 0.409 116 A N 0.274 122.966 122.820 -0.214 0.000 2.070 116 A HA -0.136 4.184 4.320 0.000 0.000 0.220 116 A C 1.805 179.159 177.584 -0.383 0.000 1.159 116 A CA 1.435 53.316 52.037 -0.261 0.000 0.656 116 A CB -0.528 18.323 19.000 -0.248 0.000 0.800 116 A HN 0.474 nan 8.150 nan 0.000 0.453 117 N N 0.382 118.731 118.700 -0.585 0.000 2.235 117 N HA -0.002 4.738 4.740 0.000 0.000 0.209 117 N C -0.644 174.597 175.510 -0.448 0.000 1.122 117 N CA 0.040 52.684 53.050 -0.677 0.000 0.845 117 N CB 0.099 37.774 38.487 -1.352 0.000 1.004 117 N HN 0.367 nan 8.380 nan 0.000 0.499 118 N N 0.904 119.424 118.700 -0.299 0.000 2.758 118 N HA -0.150 4.591 4.740 0.000 0.000 0.248 118 N C -0.406 174.998 175.510 -0.178 0.000 1.076 118 N CA 0.689 53.626 53.050 -0.189 0.000 0.696 118 N CB -1.049 37.351 38.487 -0.144 0.000 0.979 118 N HN 0.309 nan 8.380 nan 0.000 0.550 119 M N 0.524 120.009 119.600 -0.192 0.000 2.245 119 M HA 0.041 4.521 4.480 0.000 0.000 0.344 119 M C 1.534 177.808 176.300 -0.042 0.000 1.170 119 M CA 0.522 55.748 55.300 -0.123 0.000 1.135 119 M CB 0.300 32.863 32.600 -0.062 0.000 1.574 119 M HN 0.021 nan 8.290 nan 0.000 0.452 120 D N 1.283 121.681 120.400 -0.003 0.000 2.271 120 D HA 0.097 4.737 4.640 0.000 0.000 0.206 120 D C 0.056 176.382 176.300 0.043 0.000 0.967 120 D CA 0.931 54.946 54.000 0.025 0.000 0.867 120 D CB 0.704 41.529 40.800 0.041 0.000 0.960 120 D HN 0.292 nan 8.370 nan 0.000 0.509 121 V N 1.332 121.279 119.914 0.056 0.000 2.808 121 V HA 0.374 4.494 4.120 0.000 0.000 0.308 121 V C -0.460 175.681 176.094 0.079 0.000 1.099 121 V CA -0.752 61.589 62.300 0.067 0.000 0.920 121 V CB 2.984 34.851 31.823 0.074 0.000 1.014 121 V HN -0.130 nan 8.190 nan 0.000 0.425 122 I N 3.283 123.899 120.570 0.076 0.000 2.433 122 I HA 0.452 4.622 4.170 0.000 0.000 0.292 122 I C -0.414 175.752 176.117 0.082 0.000 1.001 122 I CA -0.417 60.936 61.300 0.088 0.000 1.119 122 I CB 1.953 40.004 38.000 0.084 0.000 1.289 122 I HN 0.700 nan 8.210 nan 0.000 0.438 123 N N 6.750 125.501 118.700 0.086 0.000 2.392 123 N HA 0.530 5.270 4.740 0.000 0.000 0.283 123 N C -1.239 174.320 175.510 0.083 0.000 1.003 123 N CA -0.456 52.641 53.050 0.078 0.000 0.892 123 N CB 1.204 39.732 38.487 0.070 0.000 1.193 123 N HN 0.496 nan 8.380 nan 0.000 0.487 124 M N 2.445 122.094 119.600 0.081 0.000 2.016 124 M HA 0.220 4.700 4.480 0.000 0.000 0.315 124 M C -0.471 175.885 176.300 0.092 0.000 0.930 124 M CA -0.395 54.955 55.300 0.082 0.000 0.899 124 M CB 1.317 33.959 32.600 0.069 0.000 1.401 124 M HN 0.443 nan 8.290 nan 0.000 0.386 125 S N 4.524 120.303 115.700 0.132 0.000 3.983 125 S HA 0.414 4.885 4.470 0.000 0.000 0.194 125 S C -0.559 174.143 174.600 0.170 0.000 1.464 125 S CA -0.446 57.860 58.200 0.178 0.000 1.021 125 S CB -0.867 62.475 63.200 0.236 0.000 1.424 125 S HN 0.531 nan 8.310 nan 0.000 0.473 126 L N -2.240 119.028 121.223 0.075 0.000 2.720 126 L HA 1.083 5.423 4.340 0.000 0.000 0.261 126 L C -0.325 176.540 176.870 -0.009 0.000 1.046 126 L CA -0.832 54.013 54.840 0.009 0.000 0.886 126 L CB 0.779 42.836 42.059 -0.003 0.000 1.493 126 L HN 0.156 nan 8.230 nan 0.000 0.407 127 G N -2.043 106.735 108.800 -0.038 0.000 2.322 127 G HA2 0.710 4.671 3.960 0.000 0.000 0.295 127 G HA3 0.710 4.671 3.960 0.000 0.000 0.295 127 G C -1.400 173.487 174.900 -0.022 0.000 1.369 127 G CA 0.016 45.098 45.100 -0.030 0.000 0.821 127 G HN 1.357 nan 8.290 nan 0.000 0.536 128 G N -1.216 107.606 108.800 0.037 0.000 2.692 128 G HA2 0.749 4.709 3.960 0.000 0.000 0.291 128 G HA3 0.749 4.709 3.960 0.000 0.000 0.291 128 G C -2.022 172.983 174.900 0.175 0.000 1.423 128 G CA -0.538 44.619 45.100 0.096 0.000 0.843 128 G HN 0.471 nan 8.290 nan 0.000 0.486 129 P HA 0.083 nan 4.420 nan 0.000 0.229 129 P C 0.483 177.948 177.300 0.275 0.000 1.160 129 P CA 0.481 63.684 63.100 0.171 0.000 0.777 129 P CB 0.464 32.217 31.700 0.089 0.000 0.814 130 S N -0.654 115.159 115.700 0.188 0.000 2.568 130 S HA 0.637 5.108 4.470 0.000 0.000 0.302 130 S C 0.526 174.906 174.600 -0.368 0.000 1.082 130 S CA -0.616 57.556 58.200 -0.046 0.000 1.009 130 S CB 1.972 65.121 63.200 -0.085 0.000 1.069 130 S HN 0.107 nan 8.310 nan 0.000 0.500 131 G N 0.932 109.118 108.800 -1.023 0.000 2.537 131 G HA2 0.639 4.599 3.960 0.000 0.000 0.297 131 G HA3 0.639 4.599 3.960 0.000 0.000 0.297 131 G C -0.498 174.290 174.900 -0.187 0.000 1.310 131 G CA -0.498 44.117 45.100 -0.809 0.000 1.027 131 G HN 0.942 nan 8.290 nan 0.000 0.505 132 S N -2.454 113.283 115.700 0.062 0.000 2.564 132 S HA 0.600 5.070 4.470 0.000 0.000 0.274 132 S C 0.986 175.611 174.600 0.041 0.000 1.124 132 S CA 0.346 58.544 58.200 -0.002 0.000 0.869 132 S CB 1.522 64.695 63.200 -0.045 0.000 1.105 132 S HN 1.485 nan 8.310 nan 0.000 0.472 133 A N 2.181 124.995 122.820 -0.009 0.000 1.892 133 A HA 0.084 4.404 4.320 0.000 0.000 0.218 133 A C 2.318 179.885 177.584 -0.028 0.000 1.188 133 A CA 2.385 54.408 52.037 -0.024 0.000 0.631 133 A CB -1.633 17.352 19.000 -0.025 0.000 0.822 133 A HN 1.651 nan 8.150 nan 0.000 0.447 134 A N -0.994 121.828 122.820 0.003 0.000 1.930 134 A HA 0.040 4.360 4.320 0.000 0.000 0.217 134 A C 2.124 179.726 177.584 0.031 0.000 1.175 134 A CA 1.652 53.700 52.037 0.017 0.000 0.627 134 A CB -0.526 18.496 19.000 0.037 0.000 0.815 134 A HN 0.661 nan 8.150 nan 0.000 0.443 135 L N 0.015 121.290 121.223 0.087 0.000 2.027 135 L HA -0.103 4.237 4.340 0.000 0.000 0.206 135 L C 2.292 179.119 176.870 -0.071 0.000 1.074 135 L CA 2.581 57.483 54.840 0.105 0.000 0.745 135 L CB -0.557 41.669 42.059 0.279 0.000 0.898 135 L HN 0.434 nan 8.230 nan 0.000 0.433 136 K N -0.747 119.475 120.400 -0.297 0.000 2.063 136 K HA -0.188 4.132 4.320 0.000 0.000 0.208 136 K C 1.951 178.352 176.600 -0.331 0.000 1.048 136 K CA 1.393 57.234 56.287 -0.743 0.000 0.928 136 K CB -0.233 31.776 32.500 -0.819 0.000 0.713 136 K HN 0.464 nan 8.250 nan 0.000 0.442 137 A N 0.804 123.522 122.820 -0.171 0.000 1.930 137 A HA -0.073 4.247 4.320 0.000 0.000 0.217 137 A C 2.255 179.801 177.584 -0.063 0.000 1.175 137 A CA 1.739 53.718 52.037 -0.096 0.000 0.627 137 A CB -0.611 18.357 19.000 -0.053 0.000 0.815 137 A HN 0.478 nan 8.150 nan 0.000 0.443 138 A N -0.010 122.784 122.820 -0.043 0.000 1.873 138 A HA 0.032 4.352 4.320 0.000 0.000 0.215 138 A C 2.330 179.909 177.584 -0.008 0.000 1.186 138 A CA 2.042 54.076 52.037 -0.006 0.000 0.616 138 A CB -1.226 17.789 19.000 0.025 0.000 0.823 138 A HN 1.112 nan 8.150 nan 0.000 0.442 139 V N -1.648 118.252 119.914 -0.024 0.000 2.427 139 V HA -0.190 3.930 4.120 0.000 0.000 0.248 139 V C 1.706 177.789 176.094 -0.019 0.000 1.051 139 V CA 2.435 64.735 62.300 -0.001 0.000 1.048 139 V CB -0.992 30.857 31.823 0.043 0.000 0.666 139 V HN 0.365 nan 8.190 nan 0.000 0.456 140 D N 0.575 120.938 120.400 -0.062 0.000 2.144 140 D HA -0.121 4.519 4.640 0.000 0.000 0.200 140 D C 2.108 178.393 176.300 -0.025 0.000 0.978 140 D CA 1.794 55.766 54.000 -0.047 0.000 0.833 140 D CB -0.235 40.522 40.800 -0.072 0.000 0.961 140 D HN 0.597 nan 8.370 nan 0.000 0.470 141 K N 0.593 120.978 120.400 -0.023 0.000 2.057 141 K HA -0.059 4.261 4.320 0.000 0.000 0.206 141 K C 1.987 178.584 176.600 -0.006 0.000 1.050 141 K CA 1.111 57.390 56.287 -0.014 0.000 0.935 141 K CB 0.008 32.501 32.500 -0.011 0.000 0.715 141 K HN 0.015 nan 8.250 nan 0.000 0.439 142 A N 0.710 123.531 122.820 0.002 0.000 1.877 142 A HA -0.117 4.203 4.320 0.000 0.000 0.216 142 A C 2.223 179.813 177.584 0.009 0.000 1.186 142 A CA 1.686 53.728 52.037 0.008 0.000 0.620 142 A CB -0.652 18.362 19.000 0.024 0.000 0.822 142 A HN 0.176 nan 8.150 nan 0.000 0.443 143 V N -0.196 119.724 119.914 0.011 0.000 2.358 143 V HA -0.212 3.908 4.120 0.000 0.000 0.246 143 V C 3.029 179.127 176.094 0.006 0.000 1.047 143 V CA 1.800 64.107 62.300 0.013 0.000 1.035 143 V CB -1.193 30.640 31.823 0.016 0.000 0.658 143 V HN 0.610 nan 8.190 nan 0.000 0.452 144 A N -0.398 122.422 122.820 -0.000 0.000 2.019 144 A HA -0.183 4.137 4.320 0.000 0.000 0.219 144 A C 2.323 179.906 177.584 -0.003 0.000 1.164 144 A CA 2.094 54.129 52.037 -0.003 0.000 0.644 144 A CB -0.497 18.499 19.000 -0.007 0.000 0.805 144 A HN 0.521 nan 8.150 nan 0.000 0.449 145 S N -1.807 113.891 115.700 -0.004 0.000 2.603 145 S HA 0.353 4.823 4.470 0.000 0.000 0.220 145 S C 1.353 175.950 174.600 -0.004 0.000 0.967 145 S CA 0.835 59.030 58.200 -0.008 0.000 0.920 145 S CB 0.136 63.327 63.200 -0.016 0.000 0.773 145 S HN 1.584 nan 8.310 nan 0.000 0.529 146 G N 0.689 109.491 108.800 0.004 0.000 2.163 146 G HA2 -0.212 3.749 3.960 0.000 0.000 0.213 146 G HA3 -0.212 3.749 3.960 0.000 0.000 0.213 146 G C 0.024 174.936 174.900 0.019 0.000 0.991 146 G CA -0.209 44.898 45.100 0.012 0.000 0.653 146 G HN 0.371 nan 8.290 nan 0.000 0.518 147 V N 1.390 121.313 119.914 0.016 0.000 2.546 147 V HA 0.495 4.615 4.120 0.000 0.000 0.284 147 V C 1.102 177.217 176.094 0.035 0.000 1.050 147 V CA -0.670 61.644 62.300 0.024 0.000 0.981 147 V CB 1.799 33.635 31.823 0.021 0.000 0.990 147 V HN 0.225 nan 8.190 nan 0.000 0.474 148 V N 5.895 125.836 119.914 0.045 0.000 2.455 148 V HA 0.198 4.318 4.120 0.000 0.000 0.273 148 V C 0.102 176.228 176.094 0.053 0.000 1.045 148 V CA -0.103 62.227 62.300 0.050 0.000 0.976 148 V CB 1.264 33.122 31.823 0.058 0.000 0.993 148 V HN 0.619 nan 8.190 nan 0.000 0.475 149 V N 6.451 126.397 119.914 0.053 0.000 2.384 149 V HA 0.499 4.619 4.120 0.000 0.000 0.287 149 V C -0.153 175.978 176.094 0.062 0.000 1.020 149 V CA -0.474 61.863 62.300 0.060 0.000 0.850 149 V CB 1.780 33.641 31.823 0.063 0.000 0.987 149 V HN 0.601 nan 8.190 nan 0.000 0.436 150 V N 3.626 123.578 119.914 0.065 0.000 2.604 150 V HA 0.960 5.080 4.120 0.000 0.000 0.305 150 V C 0.127 176.259 176.094 0.065 0.000 1.043 150 V CA -0.425 61.912 62.300 0.062 0.000 0.888 150 V CB 1.767 33.628 31.823 0.063 0.000 0.995 150 V HN 1.029 nan 8.190 nan 0.000 0.429 151 A N 2.798 125.652 122.820 0.057 0.000 2.539 151 A HA 0.947 5.268 4.320 0.000 0.000 0.296 151 A C -0.167 177.446 177.584 0.048 0.000 1.073 151 A CA -0.304 51.767 52.037 0.055 0.000 0.700 151 A CB 1.599 20.628 19.000 0.049 0.000 1.296 151 A HN 1.543 nan 8.150 nan 0.000 0.405 152 A N 0.340 123.194 122.820 0.057 0.000 2.498 152 A HA 0.503 4.823 4.320 0.000 0.000 0.239 152 A C 1.352 178.947 177.584 0.018 0.000 1.068 152 A CA 0.443 52.514 52.037 0.056 0.000 0.766 152 A CB -0.076 18.972 19.000 0.079 0.000 1.003 152 A HN 2.170 nan 8.150 nan 0.000 0.497 153 A N 2.005 124.830 122.820 0.008 0.000 2.014 153 A HA 0.459 4.779 4.320 0.000 0.000 0.218 153 A C 1.485 179.042 177.584 -0.044 0.000 1.163 153 A CA 1.606 53.619 52.037 -0.040 0.000 0.652 153 A CB -0.871 18.096 19.000 -0.054 0.000 0.808 153 A HN 2.853 nan 8.150 nan 0.000 0.449 154 G N -1.508 107.295 108.800 0.004 0.000 2.497 154 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 154 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 154 G C -0.807 174.134 174.900 0.067 0.000 1.288 154 G CA -0.240 44.867 45.100 0.012 0.000 0.899 154 G HN 0.245 nan 8.290 nan 0.000 0.608 155 N N 0.494 119.236 118.700 0.069 0.000 2.535 155 N HA 0.210 4.951 4.740 0.000 0.000 0.294 155 N C 0.641 176.221 175.510 0.115 0.000 1.408 155 N CA -0.269 52.875 53.050 0.157 0.000 0.927 155 N CB 1.103 39.599 38.487 0.015 0.000 1.276 155 N HN 0.534 nan 8.380 nan 0.000 0.505 156 E N 0.116 120.357 120.200 0.069 0.000 2.479 156 E HA 0.154 4.504 4.350 0.000 0.000 0.193 156 E C 1.395 178.026 176.600 0.053 0.000 1.049 156 E CA -0.149 56.277 56.400 0.043 0.000 0.870 156 E CB 0.168 29.874 29.700 0.010 0.000 0.944 156 E HN 0.462 nan 8.360 nan 0.000 0.492 157 G N 1.665 110.508 108.800 0.070 0.000 2.564 157 G HA2 -0.326 3.634 3.960 0.000 0.000 0.273 157 G HA3 -0.326 3.634 3.960 0.000 0.000 0.273 157 G C 0.355 175.288 174.900 0.055 0.000 1.242 157 G CA 0.502 45.640 45.100 0.063 0.000 0.951 157 G HN 0.364 nan 8.290 nan 0.000 0.564 158 T N -3.254 111.353 114.554 0.088 0.000 2.944 158 T HA 0.688 5.038 4.350 0.000 0.000 0.284 158 T C 0.300 175.063 174.700 0.104 0.000 1.010 158 T CA 0.608 62.788 62.100 0.134 0.000 1.025 158 T CB 1.995 70.994 68.868 0.218 0.000 1.079 158 T HN 2.088 nan 8.240 nan 0.000 0.516 159 S N 0.534 116.307 115.700 0.121 0.000 2.708 159 S HA 0.532 5.002 4.470 0.000 0.000 0.141 159 S C 0.795 175.452 174.600 0.094 0.000 1.349 159 S CA 0.361 58.613 58.200 0.087 0.000 1.206 159 S CB -0.888 62.349 63.200 0.062 0.000 1.603 159 S HN 1.906 nan 8.310 nan 0.000 0.415 160 G N 2.895 111.750 108.800 0.093 0.000 2.596 160 G HA2 -0.304 3.656 3.960 0.000 0.000 0.304 160 G HA3 -0.304 3.656 3.960 0.000 0.000 0.304 160 G C 0.847 175.772 174.900 0.041 0.000 1.189 160 G CA 0.522 45.657 45.100 0.058 0.000 0.986 160 G HN 1.181 nan 8.290 nan 0.000 0.548 161 S N 0.882 116.578 115.700 -0.006 0.000 2.556 161 S HA 0.458 4.928 4.470 0.000 0.000 0.216 161 S C 0.906 175.570 174.600 0.106 0.000 0.970 161 S CA 0.760 58.906 58.200 -0.089 0.000 0.912 161 S CB 0.300 63.430 63.200 -0.116 0.000 0.790 161 S HN 0.711 nan 8.310 nan 0.000 0.504 162 S N 1.982 117.776 115.700 0.156 0.000 2.584 162 S HA 0.312 4.782 4.470 0.000 0.000 0.273 162 S C 0.276 174.983 174.600 0.177 0.000 1.311 162 S CA -0.445 57.840 58.200 0.143 0.000 1.034 162 S CB 1.323 64.569 63.200 0.076 0.000 0.939 162 S HN 0.343 nan 8.310 nan 0.000 0.513 163 S N 1.212 116.953 115.700 0.068 0.000 2.564 163 S HA 0.219 4.689 4.470 0.000 0.000 0.278 163 S C 0.997 175.543 174.600 -0.090 0.000 1.333 163 S CA -0.140 58.005 58.200 -0.092 0.000 1.048 163 S CB 0.210 63.339 63.200 -0.117 0.000 0.900 163 S HN 0.861 nan 8.310 nan 0.000 0.505 164 T N 1.298 115.765 114.554 -0.144 0.000 3.145 164 T HA 0.277 4.627 4.350 0.000 0.000 0.281 164 T C 0.018 174.637 174.700 -0.135 0.000 1.003 164 T CA -0.365 61.674 62.100 -0.100 0.000 0.901 164 T CB -0.266 68.567 68.868 -0.057 0.000 1.112 164 T HN 0.330 nan 8.240 nan 0.000 0.535 165 V N 2.369 122.163 119.914 -0.200 0.000 2.585 165 V HA 0.542 4.662 4.120 0.000 0.000 0.296 165 V C 1.396 177.324 176.094 -0.277 0.000 1.035 165 V CA -0.098 62.068 62.300 -0.224 0.000 1.084 165 V CB 0.522 32.188 31.823 -0.262 0.000 0.953 165 V HN 0.637 nan 8.190 nan 0.000 0.483 166 G N 3.332 112.003 108.800 -0.216 0.000 2.547 166 G HA2 0.460 4.421 3.960 0.000 0.000 0.291 166 G HA3 0.460 4.421 3.960 0.000 0.000 0.291 166 G C -1.167 173.523 174.900 -0.349 0.000 1.211 166 G CA -0.442 44.533 45.100 -0.207 0.000 0.950 166 G HN 0.536 nan 8.290 nan 0.000 0.504 167 Y N -0.091 120.120 120.300 -0.148 0.000 2.334 167 Y HA 0.334 4.884 4.550 0.000 0.000 0.328 167 Y C -1.061 174.773 175.900 -0.109 0.000 1.130 167 Y CA -1.894 56.071 58.100 -0.224 0.000 1.163 167 Y CB 2.382 40.701 38.460 -0.235 0.000 1.207 167 Y HN 0.329 nan 8.280 nan 0.000 0.471 168 P HA 0.032 nan 4.420 nan 0.000 0.249 168 P C 1.226 178.552 177.300 0.043 0.000 1.229 168 P CA 0.739 63.947 63.100 0.180 0.000 0.788 168 P CB 0.254 32.130 31.700 0.293 0.000 1.072 169 G N 1.510 110.276 108.800 -0.055 0.000 2.475 169 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 169 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 169 G C 1.651 176.450 174.900 -0.168 0.000 1.125 169 G CA 0.601 45.655 45.100 -0.078 0.000 0.755 169 G HN 0.309 nan 8.290 nan 0.000 0.565 170 K N -0.747 119.406 120.400 -0.411 0.000 2.365 170 K HA 0.009 4.329 4.320 0.000 0.000 0.199 170 K C -0.103 176.317 176.600 -0.300 0.000 1.045 170 K CA -0.215 55.761 56.287 -0.518 0.000 0.962 170 K CB -0.115 31.750 32.500 -1.059 0.000 0.759 170 K HN 0.305 nan 8.250 nan 0.000 0.469 171 Y N 1.109 121.400 120.300 -0.015 0.000 2.425 171 Y HA 0.063 4.613 4.550 0.000 0.000 0.331 171 Y C -1.581 174.332 175.900 0.023 0.000 1.157 171 Y CA -2.435 55.702 58.100 0.062 0.000 1.372 171 Y CB 0.381 38.908 38.460 0.112 0.000 1.253 171 Y HN 0.054 nan 8.280 nan 0.000 0.536 172 P HA -0.206 nan 4.420 nan 0.000 0.217 172 P C 1.373 178.726 177.300 0.089 0.000 1.148 172 P CA 2.232 65.393 63.100 0.103 0.000 0.828 172 P CB 0.170 31.922 31.700 0.087 0.000 0.783 173 S N -2.181 113.583 115.700 0.107 0.000 2.515 173 S HA 0.009 4.479 4.470 0.000 0.000 0.231 173 S C 0.793 175.439 174.600 0.076 0.000 0.987 173 S CA 0.224 58.466 58.200 0.070 0.000 0.936 173 S CB -0.887 62.339 63.200 0.044 0.000 0.766 173 S HN -0.116 nan 8.310 nan 0.000 0.528 174 V N 2.127 122.104 119.914 0.105 0.000 2.472 174 V HA 0.425 4.545 4.120 0.000 0.000 0.290 174 V C -0.035 176.093 176.094 0.058 0.000 1.037 174 V CA -0.963 61.392 62.300 0.091 0.000 0.908 174 V CB 1.472 33.373 31.823 0.130 0.000 0.985 174 V HN 0.373 nan 8.190 nan 0.000 0.454 175 I N 4.206 124.804 120.570 0.047 0.000 2.363 175 I HA 0.375 4.545 4.170 0.000 0.000 0.292 175 I C 0.761 176.893 176.117 0.025 0.000 1.075 175 I CA 0.249 61.568 61.300 0.032 0.000 1.333 175 I CB 0.892 38.914 38.000 0.036 0.000 1.415 175 I HN 0.713 nan 8.210 nan 0.000 0.502 176 A N 7.200 130.022 122.820 0.003 0.000 2.289 176 A HA 0.624 4.944 4.320 0.000 0.000 0.298 176 A C -0.334 177.245 177.584 -0.008 0.000 1.208 176 A CA -0.390 51.638 52.037 -0.016 0.000 0.845 176 A CB 0.526 19.489 19.000 -0.061 0.000 1.125 176 A HN 0.479 nan 8.150 nan 0.000 0.517 177 V N 3.167 123.086 119.914 0.009 0.000 2.409 177 V HA 0.619 4.739 4.120 0.000 0.000 0.291 177 V C 0.954 177.061 176.094 0.022 0.000 1.020 177 V CA -0.097 62.218 62.300 0.025 0.000 0.848 177 V CB 1.263 33.118 31.823 0.054 0.000 0.990 177 V HN 1.103 nan 8.190 nan 0.000 0.430 178 G N 2.902 111.704 108.800 0.003 0.000 2.535 178 G HA2 0.717 4.677 3.960 0.000 0.000 0.303 178 G HA3 0.717 4.677 3.960 0.000 0.000 0.303 178 G C -0.498 174.407 174.900 0.009 0.000 1.237 178 G CA -0.267 44.827 45.100 -0.010 0.000 0.986 178 G HN 1.078 nan 8.290 nan 0.000 0.494 179 A N -0.661 122.149 122.820 -0.016 0.000 2.331 179 A HA 0.723 5.043 4.320 0.000 0.000 0.320 179 A C -0.053 177.488 177.584 -0.072 0.000 1.138 179 A CA -0.446 51.589 52.037 -0.002 0.000 0.790 179 A CB 1.305 20.356 19.000 0.086 0.000 1.206 179 A HN 1.791 nan 8.150 nan 0.000 0.470 180 V N 0.168 120.079 119.914 -0.005 0.000 3.019 180 V HA 0.845 4.965 4.120 0.000 0.000 0.317 180 V C -0.315 175.819 176.094 0.067 0.000 1.094 180 V CA -0.712 61.603 62.300 0.024 0.000 1.000 180 V CB 1.703 33.585 31.823 0.097 0.000 1.060 180 V HN 0.939 nan 8.190 nan 0.000 0.443 181 D N 0.743 121.185 120.400 0.070 0.000 2.539 181 D HA 0.307 4.947 4.640 0.000 0.000 0.280 181 D C 1.304 177.671 176.300 0.112 0.000 1.208 181 D CA 0.146 54.209 54.000 0.106 0.000 1.088 181 D CB 0.620 41.438 40.800 0.030 0.000 1.149 181 D HN 0.755 nan 8.370 nan 0.000 0.596 182 S N -1.543 114.128 115.700 -0.049 0.000 2.515 182 S HA -0.108 4.362 4.470 0.000 0.000 0.231 182 S C 1.449 176.024 174.600 -0.043 0.000 0.987 182 S CA 0.731 58.850 58.200 -0.134 0.000 0.936 182 S CB -0.874 61.937 63.200 -0.648 0.000 0.766 182 S HN 0.543 nan 8.310 nan 0.000 0.528 183 S N 1.087 116.771 115.700 -0.027 0.000 2.597 183 S HA 0.240 4.710 4.470 0.000 0.000 0.224 183 S C 0.399 175.011 174.600 0.020 0.000 0.955 183 S CA -0.207 57.988 58.200 -0.008 0.000 0.933 183 S CB -0.578 62.612 63.200 -0.018 0.000 0.788 183 S HN 0.387 nan 8.310 nan 0.000 0.488 184 N N 0.980 119.711 118.700 0.051 0.000 2.800 184 N HA -0.127 4.613 4.740 0.000 0.000 0.250 184 N C -0.861 174.728 175.510 0.132 0.000 1.078 184 N CA 0.970 54.066 53.050 0.078 0.000 0.804 184 N CB -1.271 37.238 38.487 0.036 0.000 1.135 184 N HN 0.563 nan 8.380 nan 0.000 0.565 185 Q N 0.701 120.567 119.800 0.109 0.000 2.286 185 Q HA 0.147 4.487 4.340 0.000 0.000 0.257 185 Q C 0.798 176.869 176.000 0.118 0.000 0.941 185 Q CA -0.264 55.628 55.803 0.150 0.000 0.912 185 Q CB 1.246 30.018 28.738 0.057 0.000 1.192 185 Q HN 0.299 nan 8.270 nan 0.000 0.410 186 R N 1.306 121.871 120.500 0.108 0.000 2.538 186 R HA 0.162 4.502 4.340 0.000 0.000 0.282 186 R C -0.492 175.677 176.300 -0.219 0.000 1.009 186 R CA 0.029 56.006 56.100 -0.205 0.000 1.063 186 R CB 0.410 30.351 30.300 -0.598 0.000 0.945 186 R HN 0.632 nan 8.270 nan 0.000 0.414 187 A N 3.360 125.975 122.820 -0.341 0.000 2.511 187 A HA 0.056 4.376 4.320 0.000 0.000 0.242 187 A C 1.400 178.648 177.584 -0.560 0.000 1.069 187 A CA 0.323 52.023 52.037 -0.561 0.000 0.763 187 A CB 0.409 18.712 19.000 -1.162 0.000 1.001 187 A HN 1.020 nan 8.150 nan 0.000 0.498 188 S N 1.848 117.323 115.700 -0.376 0.000 2.419 188 S HA -0.205 4.265 4.470 0.000 0.000 0.233 188 S C 1.330 175.849 174.600 -0.135 0.000 1.016 188 S CA 1.747 59.835 58.200 -0.187 0.000 0.974 188 S CB -0.777 62.388 63.200 -0.059 0.000 0.786 188 S HN 1.173 nan 8.310 nan 0.000 0.492 189 F N 2.083 122.030 119.950 -0.005 0.000 2.661 189 F HA 0.424 4.951 4.527 0.000 0.000 0.298 189 F C 1.020 176.810 175.800 -0.018 0.000 1.137 189 F CA -0.359 57.636 58.000 -0.007 0.000 1.454 189 F CB -1.150 37.846 39.000 -0.006 0.000 1.103 189 F HN 0.133 nan 8.300 nan 0.000 0.577 190 S N 1.355 116.919 115.700 -0.227 0.000 2.525 190 S HA 0.158 4.628 4.470 0.000 0.000 0.285 190 S C 0.548 175.126 174.600 -0.038 0.000 1.283 190 S CA -0.470 57.684 58.200 -0.076 0.000 1.072 190 S CB -0.070 62.985 63.200 -0.242 0.000 0.867 190 S HN 0.384 nan 8.310 nan 0.000 0.492 191 S N 2.666 118.361 115.700 -0.009 0.000 2.569 191 S HA 0.307 4.777 4.470 0.000 0.000 0.274 191 S C 0.096 174.592 174.600 -0.174 0.000 1.353 191 S CA -0.111 58.044 58.200 -0.075 0.000 1.023 191 S CB 0.522 63.675 63.200 -0.079 0.000 0.876 191 S HN 0.903 nan 8.310 nan 0.000 0.540 192 V N -1.239 118.512 119.914 -0.272 0.000 3.102 192 V HA 1.095 5.215 4.120 0.000 0.000 0.312 192 V C 0.048 175.670 176.094 -0.788 0.000 1.135 192 V CA -0.126 61.844 62.300 -0.549 0.000 1.022 192 V CB 1.336 32.808 31.823 -0.585 0.000 1.056 192 V HN 1.311 nan 8.190 nan 0.000 0.436 193 G N 1.400 109.439 108.800 -1.269 0.000 2.333 193 G HA2 0.319 4.279 3.960 0.000 0.000 0.330 193 G HA3 0.319 4.279 3.960 0.000 0.000 0.330 193 G C -2.755 171.806 174.900 -0.565 0.000 1.465 193 G CA 0.060 44.573 45.100 -0.978 0.000 0.996 193 G HN 0.660 nan 8.290 nan 0.000 0.655 194 P HA 0.026 nan 4.420 nan 0.000 0.226 194 P C 0.924 178.158 177.300 -0.110 0.000 1.153 194 P CA 1.153 64.193 63.100 -0.099 0.000 0.777 194 P CB 0.262 31.962 31.700 0.000 0.000 0.794 195 E N -0.569 119.539 120.200 -0.152 0.000 2.481 195 E HA 0.017 4.367 4.350 0.000 0.000 0.195 195 E C 0.682 177.204 176.600 -0.128 0.000 1.047 195 E CA -0.116 56.207 56.400 -0.129 0.000 0.867 195 E CB -0.633 28.969 29.700 -0.164 0.000 0.858 195 E HN 0.144 nan 8.360 nan 0.000 0.513 196 L N 1.279 122.402 121.223 -0.165 0.000 2.462 196 L HA 0.033 4.373 4.340 0.000 0.000 0.272 196 L C 0.638 177.467 176.870 -0.069 0.000 1.166 196 L CA 0.549 55.310 54.840 -0.133 0.000 0.880 196 L CB 0.811 42.758 42.059 -0.187 0.000 1.142 196 L HN -0.136 nan 8.230 nan 0.000 0.473 197 D N 3.047 123.426 120.400 -0.036 0.000 2.652 197 D HA 0.114 4.754 4.640 0.000 0.000 0.261 197 D C 0.050 176.362 176.300 0.020 0.000 1.024 197 D CA 1.347 55.344 54.000 -0.004 0.000 0.958 197 D CB 0.552 41.354 40.800 0.003 0.000 1.113 197 D HN 0.347 nan 8.370 nan 0.000 0.471 198 V N -2.290 117.638 119.914 0.024 0.000 3.181 198 V HA 0.662 4.782 4.120 0.000 0.000 0.308 198 V C -0.711 175.408 176.094 0.042 0.000 1.214 198 V CA -1.045 61.282 62.300 0.045 0.000 1.053 198 V CB 2.143 33.995 31.823 0.048 0.000 1.069 198 V HN -0.100 nan 8.190 nan 0.000 0.441 199 M N 1.438 121.073 119.600 0.059 0.000 2.664 199 M HA 0.963 5.443 4.480 0.000 0.000 0.314 199 M C -0.136 176.185 176.300 0.034 0.000 1.200 199 M CA -0.388 54.943 55.300 0.052 0.000 0.916 199 M CB 1.701 34.358 32.600 0.095 0.000 1.717 199 M HN 1.345 nan 8.290 nan 0.000 0.470 200 A N 1.830 124.654 122.820 0.008 0.000 2.602 200 A HA 0.910 5.230 4.320 0.000 0.000 0.290 200 A C -2.885 174.618 177.584 -0.134 0.000 1.114 200 A CA -1.441 50.553 52.037 -0.071 0.000 0.683 200 A CB 1.192 20.165 19.000 -0.045 0.000 1.281 200 A HN 0.513 nan 8.150 nan 0.000 0.416 201 P HA 0.305 nan 4.420 nan 0.000 0.267 201 P C 0.558 177.792 177.300 -0.111 0.000 1.209 201 P CA 0.857 63.803 63.100 -0.258 0.000 0.763 201 P CB 0.774 32.137 31.700 -0.560 0.000 0.816 202 G N 1.900 110.757 108.800 0.095 0.000 4.385 202 G HA2 0.274 4.234 3.960 0.000 0.000 0.283 202 G HA3 0.274 4.234 3.960 0.000 0.000 0.283 202 G C -0.668 174.421 174.900 0.316 0.000 1.020 202 G CA 0.048 45.278 45.100 0.217 0.000 0.790 202 G HN 0.387 nan 8.290 nan 0.000 0.420 203 V N 0.944 121.041 119.914 0.304 0.000 2.487 203 V HA 0.505 4.625 4.120 0.000 0.000 0.298 203 V C 0.470 176.777 176.094 0.355 0.000 1.028 203 V CA -0.477 62.014 62.300 0.318 0.000 0.860 203 V CB 1.279 33.240 31.823 0.230 0.000 0.991 203 V HN 0.392 nan 8.190 nan 0.000 0.427 204 S N 4.506 120.383 115.700 0.296 0.000 3.608 204 S HA -0.123 4.348 4.470 0.000 0.000 0.382 204 S C -0.102 174.716 174.600 0.363 0.000 0.945 204 S CA 0.115 58.490 58.200 0.291 0.000 1.256 204 S CB -1.035 62.309 63.200 0.238 0.000 0.913 204 S HN 0.512 nan 8.310 nan 0.000 0.518 205 I N 1.992 122.754 120.570 0.320 0.000 2.297 205 I HA 0.234 4.404 4.170 0.000 0.000 0.291 205 I C 0.862 177.155 176.117 0.293 0.000 1.033 205 I CA -0.269 61.193 61.300 0.270 0.000 1.253 205 I CB 0.684 38.863 38.000 0.299 0.000 1.396 205 I HN 0.319 nan 8.210 nan 0.000 0.476 206 Q N 3.934 123.842 119.800 0.180 0.000 2.304 206 Q HA 0.391 4.731 4.340 0.000 0.000 0.260 206 Q C -0.003 175.962 176.000 -0.058 0.000 0.965 206 Q CA 0.201 56.078 55.803 0.124 0.000 0.898 206 Q CB 2.036 30.828 28.738 0.090 0.000 1.196 206 Q HN 0.730 nan 8.270 nan 0.000 0.402 207 S N 0.374 115.954 115.700 -0.200 0.000 2.727 207 S HA 0.441 4.912 4.470 0.000 0.000 0.278 207 S C -1.103 173.332 174.600 -0.274 0.000 1.186 207 S CA -0.507 57.413 58.200 -0.467 0.000 0.836 207 S CB 0.966 63.449 63.200 -1.195 0.000 1.186 207 S HN 0.630 nan 8.310 nan 0.000 0.499 208 T N 1.421 115.762 114.554 -0.354 0.000 2.930 208 T HA 0.589 4.939 4.350 0.000 0.000 0.306 208 T C -0.164 174.324 174.700 -0.353 0.000 1.045 208 T CA -0.262 61.545 62.100 -0.487 0.000 1.134 208 T CB -0.179 68.219 68.868 -0.784 0.000 0.961 208 T HN 0.467 nan 8.240 nan 0.000 0.545 209 L N 2.990 124.067 121.223 -0.243 0.000 2.371 209 L HA 0.528 4.868 4.340 0.000 0.000 0.262 209 L C -2.477 174.393 176.870 0.001 0.000 1.006 209 L CA -3.100 51.680 54.840 -0.101 0.000 0.818 209 L CB 2.585 44.598 42.059 -0.077 0.000 1.354 209 L HN 0.411 nan 8.230 nan 0.000 0.415 210 P HA 0.096 nan 4.420 nan 0.000 0.268 210 P C 0.344 177.636 177.300 -0.014 0.000 1.208 210 P CA 0.413 63.532 63.100 0.032 0.000 0.777 210 P CB 0.534 32.253 31.700 0.031 0.000 0.875 211 G N 2.007 110.780 108.800 -0.046 0.000 2.225 211 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 211 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 211 G C 0.429 175.221 174.900 -0.181 0.000 1.060 211 G CA 0.248 45.293 45.100 -0.091 0.000 0.833 211 G HN 0.791 nan 8.290 nan 0.000 0.498 212 N N -1.655 116.824 118.700 -0.368 0.000 2.738 212 N HA -0.177 4.563 4.740 0.000 0.000 0.249 212 N C 0.384 175.638 175.510 -0.428 0.000 1.047 212 N CA 1.923 54.574 53.050 -0.665 0.000 0.707 212 N CB -0.432 37.804 38.487 -0.419 0.000 0.937 212 N HN 0.791 nan 8.380 nan 0.000 0.545 213 K N 0.318 120.511 120.400 -0.344 0.000 2.346 213 K HA 0.590 4.910 4.320 0.000 0.000 0.238 213 K C -0.564 175.734 176.600 -0.502 0.000 1.039 213 K CA -0.354 55.786 56.287 -0.245 0.000 0.861 213 K CB 0.957 33.413 32.500 -0.073 0.000 1.278 213 K HN 0.159 nan 8.250 nan 0.000 0.460 214 Y N -1.613 118.732 120.300 0.076 0.000 2.581 214 Y HA 0.629 5.179 4.550 0.000 0.000 0.345 214 Y C 0.326 176.244 175.900 0.030 0.000 1.036 214 Y CA -0.828 57.291 58.100 0.032 0.000 1.042 214 Y CB 2.915 41.390 38.460 0.026 0.000 1.289 214 Y HN 0.738 nan 8.280 nan 0.000 0.471 215 G N -0.068 108.834 108.800 0.170 0.000 2.547 215 G HA2 0.567 4.527 3.960 0.000 0.000 0.291 215 G HA3 0.567 4.527 3.960 0.000 0.000 0.291 215 G C -2.040 172.983 174.900 0.205 0.000 1.471 215 G CA -0.557 44.638 45.100 0.159 0.000 0.798 215 G HN 0.762 nan 8.290 nan 0.000 0.504 216 A N 0.501 123.467 122.820 0.244 0.000 2.276 216 A HA 0.738 5.058 4.320 0.000 0.000 0.300 216 A C -1.078 176.736 177.584 0.383 0.000 1.235 216 A CA -0.309 51.905 52.037 0.295 0.000 0.867 216 A CB 0.218 19.356 19.000 0.230 0.000 1.137 216 A HN 0.573 nan 8.150 nan 0.000 0.527 217 Y N 1.227 121.535 120.300 0.014 0.000 2.587 217 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 217 Y C 0.321 176.204 175.900 -0.029 0.000 1.065 217 Y CA -1.974 56.021 58.100 -0.175 0.000 1.126 217 Y CB 1.880 39.946 38.460 -0.657 0.000 1.279 217 Y HN 0.670 nan 8.280 nan 0.000 0.489 218 N N 0.147 118.887 118.700 0.066 0.000 2.240 218 N HA 0.703 5.443 4.740 0.000 0.000 0.302 218 N C -0.641 174.827 175.510 -0.071 0.000 1.106 218 N CA -0.470 52.626 53.050 0.076 0.000 0.778 218 N CB 2.555 41.073 38.487 0.052 0.000 1.431 218 N HN 0.822 nan 8.380 nan 0.000 0.479 219 G N -0.830 108.009 108.800 0.066 0.000 2.337 219 G HA2 -0.050 3.911 3.960 0.000 0.000 0.310 219 G HA3 -0.050 3.911 3.960 0.000 0.000 0.310 219 G C 0.492 175.549 174.900 0.262 0.000 1.534 219 G CA -0.110 44.957 45.100 -0.055 0.000 0.982 219 G HN 0.437 nan 8.290 nan 0.000 0.672 220 T N -1.655 113.070 114.554 0.284 0.000 2.929 220 T HA -0.040 4.310 4.350 0.000 0.000 0.271 220 T C 2.362 177.159 174.700 0.163 0.000 1.085 220 T CA 2.291 64.521 62.100 0.217 0.000 1.125 220 T CB -0.141 68.826 68.868 0.165 0.000 0.874 220 T HN 0.581 nan 8.240 nan 0.000 0.494 221 S N 1.262 117.056 115.700 0.157 0.000 2.402 221 S HA -0.046 4.425 4.470 0.000 0.000 0.233 221 S C 1.797 176.484 174.600 0.145 0.000 1.030 221 S CA 1.491 59.800 58.200 0.183 0.000 1.003 221 S CB -0.415 62.984 63.200 0.331 0.000 0.813 221 S HN 0.391 nan 8.310 nan 0.000 0.477 222 M N 0.523 120.228 119.600 0.175 0.000 2.388 222 M HA 0.249 4.729 4.480 0.000 0.000 0.265 222 M C 2.087 178.561 176.300 0.290 0.000 1.088 222 M CA 0.697 56.130 55.300 0.220 0.000 1.134 222 M CB -0.701 32.056 32.600 0.262 0.000 1.384 222 M HN 0.286 nan 8.290 nan 0.000 0.447 223 A N -1.230 121.737 122.820 0.244 0.000 1.872 223 A HA -0.095 4.225 4.320 0.000 0.000 0.214 223 A C 2.333 180.051 177.584 0.223 0.000 1.187 223 A CA 1.788 53.962 52.037 0.229 0.000 0.614 223 A CB -1.133 17.945 19.000 0.129 0.000 0.826 223 A HN 0.406 nan 8.150 nan 0.000 0.442 224 S N 0.191 115.985 115.700 0.156 0.000 2.368 224 S HA -0.130 4.340 4.470 0.000 0.000 0.226 224 S C -0.126 174.537 174.600 0.106 0.000 1.044 224 S CA 1.982 60.252 58.200 0.116 0.000 1.062 224 S CB -0.839 62.419 63.200 0.098 0.000 0.931 224 S HN 0.510 nan 8.310 nan 0.000 0.440 225 P HA -0.026 nan 4.420 nan 0.000 0.226 225 P C 0.459 177.742 177.300 -0.028 0.000 1.153 225 P CA 1.141 64.246 63.100 0.010 0.000 0.777 225 P CB -0.288 31.383 31.700 -0.049 0.000 0.794 226 H N -0.282 118.796 119.070 0.014 0.000 2.353 226 H HA -0.078 4.478 4.556 0.000 0.000 0.300 226 H C 2.008 177.346 175.328 0.016 0.000 1.090 226 H CA 1.518 57.569 56.048 0.004 0.000 1.327 226 H CB -0.846 28.913 29.762 -0.006 0.000 1.383 226 H HN -0.094 nan 8.280 nan 0.000 0.508 227 V N 0.353 120.356 119.914 0.149 0.000 2.379 227 V HA -0.176 3.944 4.120 0.000 0.000 0.245 227 V C 2.529 178.666 176.094 0.073 0.000 1.044 227 V CA 1.400 63.757 62.300 0.095 0.000 1.036 227 V CB -0.890 30.982 31.823 0.082 0.000 0.664 227 V HN 0.559 nan 8.190 nan 0.000 0.453 228 A N 0.851 123.711 122.820 0.066 0.000 1.902 228 A HA -0.086 4.235 4.320 0.000 0.000 0.217 228 A C 2.423 180.038 177.584 0.051 0.000 1.181 228 A CA 1.953 54.025 52.037 0.058 0.000 0.623 228 A CB -1.257 17.776 19.000 0.055 0.000 0.818 228 A HN 0.512 nan 8.150 nan 0.000 0.443 229 G N -0.564 108.257 108.800 0.035 0.000 2.422 229 G HA2 0.005 3.965 3.960 0.000 0.000 0.218 229 G HA3 0.005 3.965 3.960 0.000 0.000 0.218 229 G C 1.715 176.645 174.900 0.051 0.000 1.146 229 G CA 1.439 46.558 45.100 0.032 0.000 0.769 229 G HN 0.798 nan 8.290 nan 0.000 0.547 230 A N 1.208 124.062 122.820 0.056 0.000 1.902 230 A HA 0.272 4.592 4.320 0.000 0.000 0.217 230 A C 2.826 180.445 177.584 0.058 0.000 1.181 230 A CA 2.188 54.258 52.037 0.055 0.000 0.623 230 A CB -0.790 18.243 19.000 0.055 0.000 0.818 230 A HN 0.779 nan 8.150 nan 0.000 0.443 231 A N -0.044 122.813 122.820 0.063 0.000 1.908 231 A HA 0.110 4.430 4.320 0.000 0.000 0.218 231 A C 2.507 180.132 177.584 0.069 0.000 1.181 231 A CA 2.217 54.297 52.037 0.072 0.000 0.627 231 A CB -1.032 18.010 19.000 0.070 0.000 0.818 231 A HN 1.083 nan 8.150 nan 0.000 0.445 232 A N -0.278 122.580 122.820 0.063 0.000 1.902 232 A HA -0.046 4.275 4.320 0.000 0.000 0.217 232 A C 2.176 179.790 177.584 0.050 0.000 1.181 232 A CA 1.484 53.557 52.037 0.059 0.000 0.623 232 A CB -0.607 18.430 19.000 0.062 0.000 0.818 232 A HN 0.484 nan 8.150 nan 0.000 0.443 233 L N -0.674 120.583 121.223 0.057 0.000 2.012 233 L HA -0.213 4.127 4.340 0.000 0.000 0.210 233 L C 2.526 179.390 176.870 -0.010 0.000 1.073 233 L CA 1.495 56.367 54.840 0.054 0.000 0.748 233 L CB -0.582 41.517 42.059 0.067 0.000 0.891 233 L HN 0.382 nan 8.230 nan 0.000 0.431 234 I N -0.343 120.231 120.570 0.007 0.000 2.179 234 I HA -0.326 3.844 4.170 0.000 0.000 0.242 234 I C 2.427 178.495 176.117 -0.083 0.000 1.088 234 I CA 1.414 62.709 61.300 -0.010 0.000 1.357 234 I CB -0.213 37.855 38.000 0.114 0.000 1.051 234 I HN 0.216 nan 8.210 nan 0.000 0.409 235 L N 0.284 121.501 121.223 -0.012 0.000 2.141 235 L HA -0.172 4.169 4.340 0.000 0.000 0.209 235 L C 2.770 179.584 176.870 -0.094 0.000 1.094 235 L CA 1.447 56.274 54.840 -0.022 0.000 0.763 235 L CB -0.545 41.539 42.059 0.042 0.000 0.908 235 L HN 0.378 nan 8.230 nan 0.000 0.437 236 S N -0.422 115.229 115.700 -0.082 0.000 2.402 236 S HA -0.243 4.227 4.470 0.000 0.000 0.229 236 S C 1.991 176.414 174.600 -0.295 0.000 1.021 236 S CA 1.177 59.335 58.200 -0.070 0.000 0.974 236 S CB -0.183 63.054 63.200 0.063 0.000 0.800 236 S HN 0.398 nan 8.310 nan 0.000 0.484 237 K N 0.368 120.385 120.400 -0.638 0.000 2.211 237 K HA 0.026 4.347 4.320 0.000 0.000 0.201 237 K C 0.104 176.009 176.600 -1.158 0.000 1.052 237 K CA 0.608 56.082 56.287 -1.355 0.000 0.973 237 K CB 0.107 31.758 32.500 -1.415 0.000 0.766 237 K HN 0.486 nan 8.250 nan 0.000 0.466 238 H N 0.251 118.914 119.070 -0.680 0.000 2.348 238 H HA 0.187 4.743 4.556 0.000 0.000 0.232 238 H C -2.278 172.800 175.328 -0.416 0.000 1.419 238 H CA -1.818 53.754 56.048 -0.793 0.000 1.416 238 H CB 1.556 30.181 29.762 -1.894 0.000 1.510 238 H HN 0.155 nan 8.280 nan 0.000 0.507 239 P HA -0.106 nan 4.420 nan 0.000 0.226 239 P C 0.985 178.306 177.300 0.035 0.000 1.153 239 P CA 0.938 64.012 63.100 -0.043 0.000 0.777 239 P CB 0.275 31.952 31.700 -0.037 0.000 0.794 240 N N -2.423 116.318 118.700 0.068 0.000 2.273 240 N HA -0.018 4.722 4.740 0.000 0.000 0.231 240 N C -0.559 175.134 175.510 0.305 0.000 1.134 240 N CA -0.562 52.575 53.050 0.146 0.000 0.856 240 N CB -0.633 37.921 38.487 0.111 0.000 1.068 240 N HN -0.042 nan 8.380 nan 0.000 0.510 241 W N 2.345 123.672 121.300 0.046 0.000 2.238 241 W HA 0.321 4.981 4.660 0.000 0.000 0.321 241 W C 0.957 177.485 176.519 0.015 0.000 1.293 241 W CA -0.950 56.408 57.345 0.022 0.000 1.204 241 W CB 0.469 29.939 29.460 0.015 0.000 1.167 241 W HN -0.024 nan 8.180 nan 0.000 0.553 242 T N 0.114 114.770 114.554 0.170 0.000 2.788 242 T HA 0.026 4.377 4.350 0.000 0.000 0.287 242 T C 1.362 176.112 174.700 0.083 0.000 1.007 242 T CA -0.263 61.891 62.100 0.090 0.000 1.005 242 T CB 0.730 69.613 68.868 0.025 0.000 1.012 242 T HN 0.450 nan 8.240 nan 0.000 0.530 243 N N 0.906 119.641 118.700 0.058 0.000 2.149 243 N HA -0.159 4.581 4.740 0.000 0.000 0.188 243 N C 1.535 177.056 175.510 0.018 0.000 1.019 243 N CA 1.987 55.065 53.050 0.047 0.000 0.857 243 N CB -1.804 36.706 38.487 0.038 0.000 0.997 243 N HN 0.690 nan 8.380 nan 0.000 0.426 244 T N 0.514 115.065 114.554 -0.005 0.000 2.665 244 T HA -0.235 4.115 4.350 0.000 0.000 0.268 244 T C 1.817 176.470 174.700 -0.077 0.000 1.035 244 T CA 2.001 64.080 62.100 -0.034 0.000 1.151 244 T CB -0.329 68.514 68.868 -0.041 0.000 0.862 244 T HN 0.366 nan 8.240 nan 0.000 0.438 245 Q N 0.840 120.569 119.800 -0.118 0.000 2.123 245 Q HA -0.015 4.325 4.340 0.000 0.000 0.199 245 Q C 2.189 178.070 176.000 -0.198 0.000 0.966 245 Q CA 1.219 56.860 55.803 -0.270 0.000 0.845 245 Q CB -0.668 27.773 28.738 -0.495 0.000 0.907 245 Q HN 0.379 nan 8.270 nan 0.000 0.439 246 V N 0.848 120.765 119.914 0.005 0.000 2.295 246 V HA -0.250 3.870 4.120 0.000 0.000 0.246 246 V C 2.526 178.627 176.094 0.011 0.000 1.049 246 V CA 2.194 64.558 62.300 0.107 0.000 1.024 246 V CB -0.685 31.232 31.823 0.156 0.000 0.648 246 V HN 0.431 nan 8.190 nan 0.000 0.447 247 R N 0.922 121.417 120.500 -0.008 0.000 2.073 247 R HA -0.184 4.156 4.340 0.000 0.000 0.234 247 R C 2.590 178.856 176.300 -0.057 0.000 1.134 247 R CA 2.111 58.202 56.100 -0.017 0.000 0.952 247 R CB -0.426 29.871 30.300 -0.005 0.000 0.850 247 R HN 0.670 nan 8.270 nan 0.000 0.433 248 S N 0.134 115.778 115.700 -0.093 0.000 2.382 248 S HA -0.189 4.281 4.470 0.000 0.000 0.228 248 S C 2.126 176.595 174.600 -0.218 0.000 1.027 248 S CA 1.348 59.475 58.200 -0.123 0.000 0.991 248 S CB -0.561 62.567 63.200 -0.121 0.000 0.823 248 S HN 0.565 nan 8.310 nan 0.000 0.469 249 S N 2.497 118.010 115.700 -0.311 0.000 2.382 249 S HA -0.016 4.454 4.470 0.000 0.000 0.228 249 S C 1.893 176.280 174.600 -0.355 0.000 1.027 249 S CA 1.169 59.018 58.200 -0.585 0.000 0.991 249 S CB -0.898 62.067 63.200 -0.392 0.000 0.823 249 S HN 0.520 nan 8.310 nan 0.000 0.469 250 L N 1.034 122.165 121.223 -0.154 0.000 2.072 250 L HA 0.009 4.349 4.340 0.000 0.000 0.205 250 L C 2.958 179.799 176.870 -0.048 0.000 1.079 250 L CA 1.579 56.377 54.840 -0.071 0.000 0.752 250 L CB -0.494 41.557 42.059 -0.013 0.000 0.906 250 L HN 0.367 nan 8.230 nan 0.000 0.436 251 E N 0.073 120.246 120.200 -0.044 0.000 2.106 251 E HA -0.180 4.170 4.350 0.000 0.000 0.192 251 E C 1.548 178.168 176.600 0.033 0.000 0.984 251 E CA 1.200 57.611 56.400 0.018 0.000 0.806 251 E CB -0.128 29.581 29.700 0.016 0.000 0.750 251 E HN 0.568 nan 8.360 nan 0.000 0.458 252 N N -0.186 118.443 118.700 -0.118 0.000 2.467 252 N HA -0.043 4.697 4.740 0.000 0.000 0.184 252 N C 0.730 175.906 175.510 -0.556 0.000 1.106 252 N CA 0.964 53.855 53.050 -0.266 0.000 0.892 252 N CB 0.414 38.794 38.487 -0.177 0.000 0.969 252 N HN 0.111 nan 8.380 nan 0.000 0.454 253 T N -2.672 111.710 114.554 -0.286 0.000 3.170 253 T HA 0.053 4.403 4.350 0.000 0.000 0.288 253 T C 0.683 175.427 174.700 0.074 0.000 0.992 253 T CA -0.566 61.439 62.100 -0.158 0.000 0.909 253 T CB -0.232 68.578 68.868 -0.097 0.000 1.133 253 T HN -0.018 nan 8.240 nan 0.000 0.530 254 T N 0.999 115.677 114.554 0.207 0.000 2.855 254 T HA 0.249 4.599 4.350 0.000 0.000 0.322 254 T C 0.176 175.055 174.700 0.299 0.000 1.088 254 T CA -0.160 62.081 62.100 0.236 0.000 1.104 254 T CB 0.339 69.334 68.868 0.213 0.000 0.996 254 T HN 0.143 nan 8.240 nan 0.000 0.549 255 T N 3.669 118.321 114.554 0.163 0.000 2.723 255 T HA 0.221 4.571 4.350 0.000 0.000 0.297 255 T C 0.510 175.241 174.700 0.051 0.000 0.925 255 T CA -0.657 61.518 62.100 0.125 0.000 1.030 255 T CB 0.224 69.143 68.868 0.084 0.000 0.905 255 T HN 0.421 nan 8.240 nan 0.000 0.502 256 K N 4.010 124.407 120.400 -0.006 0.000 2.326 256 K HA 0.349 4.669 4.320 0.000 0.000 0.275 256 K C 0.248 176.786 176.600 -0.104 0.000 1.018 256 K CA -0.142 56.095 56.287 -0.084 0.000 0.962 256 K CB 1.146 33.550 32.500 -0.160 0.000 0.953 256 K HN 0.494 nan 8.250 nan 0.000 0.475 257 L N 0.360 121.481 121.223 -0.170 0.000 2.704 257 L HA 0.359 4.699 4.340 0.000 0.000 0.218 257 L C 1.412 178.007 176.870 -0.458 0.000 1.767 257 L CA -0.479 54.129 54.840 -0.386 0.000 2.905 257 L CB -0.316 41.402 42.059 -0.568 0.000 2.715 257 L HN 0.736 nan 8.230 nan 0.000 0.759 258 G N -1.039 107.241 108.800 -0.867 0.000 2.546 258 G HA2 0.024 3.984 3.960 0.000 0.000 0.239 258 G HA3 0.024 3.984 3.960 0.000 0.000 0.239 258 G C -0.694 174.253 174.900 0.077 0.000 1.476 258 G CA -0.332 44.587 45.100 -0.301 0.000 1.064 258 G HN 0.485 nan 8.290 nan 0.000 0.561 259 D N -0.505 120.042 120.400 0.245 0.000 2.525 259 D HA -0.056 4.585 4.640 0.000 0.000 0.235 259 D C 1.911 178.417 176.300 0.344 0.000 1.137 259 D CA 0.650 54.825 54.000 0.291 0.000 0.868 259 D CB 0.887 41.915 40.800 0.380 0.000 1.180 259 D HN 0.245 nan 8.370 nan 0.000 0.465 260 S N 3.518 119.345 115.700 0.211 0.000 2.447 260 S HA -0.201 4.269 4.470 0.000 0.000 0.233 260 S C 1.902 176.566 174.600 0.107 0.000 1.006 260 S CA 0.187 58.479 58.200 0.153 0.000 0.957 260 S CB -0.383 62.869 63.200 0.087 0.000 0.773 260 S HN 0.633 nan 8.310 nan 0.000 0.507 261 F N 1.549 121.462 119.950 -0.062 0.000 2.202 261 F HA -0.055 4.472 4.527 0.000 0.000 0.301 261 F C 1.630 177.183 175.800 -0.411 0.000 1.082 261 F CA 1.273 59.103 58.000 -0.283 0.000 1.313 261 F CB -0.169 38.557 39.000 -0.455 0.000 1.024 261 F HN 0.183 nan 8.300 nan 0.000 0.495 262 Y N -3.549 116.828 120.300 0.128 0.000 2.507 262 Y HA 0.098 4.648 4.550 0.000 0.000 0.263 262 Y C 0.906 176.609 175.900 -0.328 0.000 1.093 262 Y CA 0.439 58.477 58.100 -0.102 0.000 1.285 262 Y CB -0.184 38.249 38.460 -0.045 0.000 1.115 262 Y HN -0.012 nan 8.280 nan 0.000 0.533 263 Y N -0.803 119.566 120.300 0.115 0.000 2.527 263 Y HA 0.400 4.950 4.550 0.000 0.000 0.247 263 Y C 1.662 177.569 175.900 0.013 0.000 1.138 263 Y CA -0.215 57.919 58.100 0.057 0.000 1.228 263 Y CB 0.491 38.991 38.460 0.067 0.000 1.252 263 Y HN 0.104 nan 8.280 nan 0.000 0.531 264 G N 1.413 110.273 108.800 0.099 0.000 2.627 264 G HA2 -0.423 3.537 3.960 0.000 0.000 0.312 264 G HA3 -0.423 3.537 3.960 0.000 0.000 0.312 264 G C 1.013 175.963 174.900 0.082 0.000 1.299 264 G CA 0.789 45.923 45.100 0.057 0.000 0.989 264 G HN 0.393 nan 8.290 nan 0.000 0.547 265 K N 1.811 122.249 120.400 0.063 0.000 2.486 265 K HA 0.397 4.717 4.320 0.000 0.000 0.194 265 K C 1.327 177.956 176.600 0.048 0.000 1.033 265 K CA 0.920 57.235 56.287 0.048 0.000 1.004 265 K CB -0.148 32.403 32.500 0.086 0.000 0.798 265 K HN 1.758 nan 8.250 nan 0.000 0.495 266 G N 1.194 110.050 108.800 0.093 0.000 2.396 266 G HA2 -0.178 3.782 3.960 0.000 0.000 0.254 266 G HA3 -0.178 3.782 3.960 0.000 0.000 0.254 266 G C -1.651 173.309 174.900 0.100 0.000 1.248 266 G CA -0.839 44.318 45.100 0.095 0.000 1.033 266 G HN 0.078 nan 8.290 nan 0.000 0.502 267 L N 1.417 122.690 121.223 0.084 0.000 2.319 267 L HA 0.679 5.019 4.340 0.000 0.000 0.280 267 L C 1.197 178.103 176.870 0.060 0.000 1.099 267 L CA -0.452 54.428 54.840 0.067 0.000 0.828 267 L CB 0.397 42.488 42.059 0.054 0.000 1.150 267 L HN 0.904 nan 8.230 nan 0.000 0.442 268 I N 2.080 122.677 120.570 0.046 0.000 2.892 268 I HA 0.256 4.426 4.170 0.000 0.000 0.287 268 I C -0.050 176.079 176.117 0.020 0.000 1.205 268 I CA 0.151 61.474 61.300 0.038 0.000 1.409 268 I CB 0.316 38.337 38.000 0.035 0.000 1.367 268 I HN 0.776 nan 8.210 nan 0.000 0.597 269 N N 4.894 123.599 118.700 0.007 0.000 2.609 269 N HA 0.138 4.878 4.740 0.000 0.000 0.268 269 N C -0.128 175.363 175.510 -0.032 0.000 1.106 269 N CA -0.604 52.431 53.050 -0.025 0.000 0.823 269 N CB 1.773 40.232 38.487 -0.047 0.000 1.263 269 N HN 0.680 nan 8.380 nan 0.000 0.533 270 V N 3.486 123.386 119.914 -0.024 0.000 2.667 270 V HA -0.109 4.011 4.120 0.000 0.000 0.252 270 V C 2.145 178.227 176.094 -0.020 0.000 1.065 270 V CA 2.044 64.336 62.300 -0.013 0.000 1.083 270 V CB -0.290 31.531 31.823 -0.004 0.000 0.692 270 V HN 0.779 nan 8.190 nan 0.000 0.468 271 Q N 0.069 119.840 119.800 -0.048 0.000 2.030 271 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 271 Q C 2.219 178.198 176.000 -0.036 0.000 0.986 271 Q CA 2.452 58.225 55.803 -0.050 0.000 0.843 271 Q CB -0.397 28.293 28.738 -0.080 0.000 0.904 271 Q HN 0.700 nan 8.270 nan 0.000 0.420 272 A N 0.621 123.396 122.820 -0.075 0.000 1.930 272 A HA -0.072 4.248 4.320 0.000 0.000 0.217 272 A C 2.282 179.906 177.584 0.067 0.000 1.175 272 A CA 1.599 53.614 52.037 -0.035 0.000 0.627 272 A CB -0.948 17.995 19.000 -0.095 0.000 0.815 272 A HN 0.579 nan 8.150 nan 0.000 0.443 273 A N -0.294 122.537 122.820 0.018 0.000 1.972 273 A HA 0.182 4.502 4.320 0.000 0.000 0.219 273 A C 2.223 179.928 177.584 0.202 0.000 1.169 273 A CA 1.870 53.903 52.037 -0.008 0.000 0.635 273 A CB -0.700 18.286 19.000 -0.023 0.000 0.810 273 A HN 1.114 nan 8.150 nan 0.000 0.446 274 A N -1.354 121.561 122.820 0.159 0.000 2.251 274 A HA 0.246 4.566 4.320 0.000 0.000 0.209 274 A C 0.977 178.669 177.584 0.181 0.000 1.187 274 A CA -0.085 52.050 52.037 0.164 0.000 0.823 274 A CB -0.079 18.937 19.000 0.026 0.000 0.846 274 A HN 0.470 nan 8.150 nan 0.000 0.486 275 Q N -0.558 119.347 119.800 0.174 0.000 2.318 275 Q HA 0.177 4.517 4.340 0.000 0.000 0.222 275 Q C 0.642 176.637 176.000 -0.008 0.000 1.003 275 Q CA -0.383 55.433 55.803 0.021 0.000 0.936 275 Q CB 0.232 28.998 28.738 0.046 0.000 1.204 275 Q HN 0.548 nan 8.270 nan 0.000 0.524 276 H N 0.036 119.068 119.070 -0.063 0.000 2.353 276 H HA -0.039 4.517 4.556 0.000 0.000 0.300 276 H C 0.099 174.971 175.328 -0.761 0.000 1.090 276 H CA 1.184 57.019 56.048 -0.355 0.000 1.327 276 H CB 0.158 29.612 29.762 -0.514 0.000 1.383 276 H HN 0.480 nan 8.280 nan 0.000 0.508 277 H N -0.394 118.607 119.070 -0.114 0.000 2.481 277 H HA 0.328 4.884 4.556 0.000 0.000 0.333 277 H C -0.436 174.797 175.328 -0.157 0.000 1.066 277 H CA -0.417 55.528 56.048 -0.170 0.000 1.209 277 H CB 0.976 30.757 29.762 0.031 0.000 1.445 277 H HN 0.279 nan 8.280 nan 0.000 0.488 278 H N 3.144 122.302 119.070 0.146 0.000 2.466 278 H HA 0.323 4.879 4.556 0.000 0.000 0.338 278 H C -0.190 175.155 175.328 0.029 0.000 1.091 278 H CA -0.834 55.214 56.048 -0.000 0.000 1.207 278 H CB 1.093 30.821 29.762 -0.057 0.000 1.466 278 H HN 0.731 nan 8.280 nan 0.000 0.493 279 H N 0.302 119.420 119.070 0.081 0.000 3.017 279 H HA 0.251 4.807 4.556 0.000 0.000 0.346 279 H C -1.005 174.270 175.328 -0.089 0.000 1.286 279 H CA -1.006 55.005 56.048 -0.062 0.000 1.120 279 H CB 0.967 30.701 29.762 -0.047 0.000 1.860 279 H HN 0.612 nan 8.280 nan 0.000 0.542 280 H N 1.116 120.289 119.070 0.172 0.000 2.629 280 H HA 0.222 4.778 4.556 0.000 0.000 0.357 280 H C 0.307 175.701 175.328 0.111 0.000 1.121 280 H CA 0.167 56.297 56.048 0.136 0.000 1.406 280 H CB 0.955 30.774 29.762 0.095 0.000 1.456 280 H HN 0.543 nan 8.280 nan 0.000 0.579 281 H N 0.000 119.195 119.070 0.208 0.000 2.539 281 H HA 0.000 4.556 4.556 0.000 0.000 0.296 281 H CA 0.000 56.142 56.048 0.157 0.000 1.023 281 H CB 0.000 29.822 29.762 0.101 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496