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 3jr1_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXWKS ISQVLAEQFG AYYFIKHKEK LYSGEXNEIW LINDEVQTVF DATA SEQUENCE VKINERSYRS XFRAEADQLA LLAKTNSINV PLVYGIGNSQ GHSFLLLEAL DATA SEQUENCE NKSKNKQSSF TIFAEKIAQL HQIQGPDKYG LDFDTWLGPI YQPNDWQTSW DATA SEQUENCE AKFFSENRIG WQLQICKEKG LIFGNIDLIV QIVADTLSKH NPKPSILHGN DATA SEQUENCE LWIENCIQVD DKIFVCNPAC YWGDRECDIA FSSLFEPFPT NFYQRYNEIY DATA SEQUENCE PLEEGYLERK LIYQLYYLLN FSYRYYNKKQ SYVSLTQKLI NQILHK 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.626 175.510 0.194 0.000 1.280 -5 N CA 0.000 53.103 53.050 0.088 0.000 0.885 -5 N CB 0.000 38.495 38.487 0.013 0.000 1.341 -4 L N 0.065 121.392 121.223 0.174 0.000 1.997 -4 L HA -0.080 4.261 4.340 0.002 0.000 0.216 -4 L C 2.133 179.224 176.870 0.369 0.000 1.074 -4 L CA 2.503 57.489 54.840 0.243 0.000 0.763 -4 L CB -0.375 41.826 42.059 0.237 0.000 0.890 -4 L HN 0.755 nan 8.230 nan 0.000 0.434 -3 Y N -1.907 118.485 120.300 0.153 0.000 2.274 -3 Y HA -0.212 4.339 4.550 0.002 0.000 0.290 -3 Y C 2.355 178.328 175.900 0.122 0.000 1.145 -3 Y CA 0.781 58.980 58.100 0.164 0.000 1.203 -3 Y CB -0.938 37.656 38.460 0.224 0.000 0.984 -3 Y HN 0.173 nan 8.280 nan 0.000 0.533 -2 F N 0.495 120.512 119.950 0.111 0.000 2.146 -2 F HA -0.253 4.276 4.527 0.002 0.000 0.298 -2 F C 2.505 178.216 175.800 -0.147 0.000 1.096 -2 F CA 1.623 59.525 58.000 -0.163 0.000 1.275 -2 F CB -0.645 38.318 39.000 -0.062 0.000 1.008 -2 F HN -0.129 nan 8.300 nan 0.000 0.480 -1 Q N -0.086 119.840 119.800 0.210 0.000 2.084 -1 Q HA -0.005 4.336 4.340 0.002 0.000 0.202 -1 Q C 1.809 177.852 176.000 0.072 0.000 0.978 -1 Q CA 0.750 56.671 55.803 0.196 0.000 0.844 -1 Q CB -1.574 27.278 28.738 0.191 0.000 0.898 -1 Q HN 0.548 nan 8.270 nan 0.000 0.426 3 K N 1.089 121.523 120.400 0.056 0.000 2.026 3 K HA -0.101 4.220 4.320 0.002 0.000 0.208 3 K C 1.650 178.249 176.600 -0.002 0.000 1.048 3 K CA 1.994 58.316 56.287 0.059 0.000 0.929 3 K CB -0.414 32.129 32.500 0.072 0.000 0.713 3 K HN -0.034 nan 8.250 nan 0.000 0.439 4 S N 1.289 116.965 115.700 -0.041 0.000 2.382 4 S HA -0.095 4.376 4.470 0.002 0.000 0.228 4 S C 1.995 176.541 174.600 -0.091 0.000 1.027 4 S CA 1.039 59.242 58.200 0.005 0.000 0.991 4 S CB -0.248 63.029 63.200 0.129 0.000 0.823 4 S HN 0.203 nan 8.310 nan 0.000 0.469 5 I N 1.371 121.712 120.570 -0.380 0.000 2.179 5 I HA -0.168 4.003 4.170 0.002 0.000 0.242 5 I C 2.441 178.359 176.117 -0.332 0.000 1.088 5 I CA 0.932 61.886 61.300 -0.578 0.000 1.357 5 I CB -0.479 37.085 38.000 -0.726 0.000 1.051 5 I HN 0.221 nan 8.210 nan 0.000 0.409 6 S N 0.099 115.660 115.700 -0.231 0.000 2.370 6 S HA -0.310 4.161 4.470 0.002 0.000 0.226 6 S C 1.934 176.305 174.600 -0.381 0.000 1.033 6 S CA 1.657 59.665 58.200 -0.319 0.000 1.011 6 S CB -0.382 62.620 63.200 -0.330 0.000 0.852 6 S HN 0.479 nan 8.310 nan 0.000 0.457 7 Q N 0.676 120.366 119.800 -0.183 0.000 2.084 7 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 7 Q C 2.044 177.981 176.000 -0.105 0.000 0.978 7 Q CA 1.546 57.301 55.803 -0.080 0.000 0.844 7 Q CB -0.149 28.597 28.738 0.014 0.000 0.898 7 Q HN 0.381 nan 8.270 nan 0.000 0.426 8 V N 0.935 120.786 119.914 -0.104 0.000 2.427 8 V HA -0.252 3.870 4.120 0.002 0.000 0.248 8 V C 2.271 178.227 176.094 -0.230 0.000 1.051 8 V CA 1.428 63.668 62.300 -0.099 0.000 1.048 8 V CB -0.427 31.406 31.823 0.018 0.000 0.666 8 V HN 0.404 nan 8.190 nan 0.000 0.456 9 L N -0.069 120.950 121.223 -0.340 0.000 2.141 9 L HA -0.100 4.241 4.340 0.002 0.000 0.209 9 L C 2.684 179.323 176.870 -0.386 0.000 1.094 9 L CA 1.258 55.775 54.840 -0.538 0.000 0.763 9 L CB -0.718 40.934 42.059 -0.677 0.000 0.908 9 L HN 0.357 nan 8.230 nan 0.000 0.437 10 A N 0.291 122.965 122.820 -0.242 0.000 1.877 10 A HA -0.255 4.066 4.320 0.002 0.000 0.216 10 A C 2.197 179.738 177.584 -0.073 0.000 1.186 10 A CA 1.870 53.838 52.037 -0.115 0.000 0.620 10 A CB -0.447 18.500 19.000 -0.088 0.000 0.822 10 A HN 0.409 nan 8.150 nan 0.000 0.443 11 E N -0.233 119.908 120.200 -0.099 0.000 2.085 11 E HA -0.269 4.082 4.350 0.002 0.000 0.194 11 E C 2.117 178.655 176.600 -0.104 0.000 0.994 11 E CA 1.962 58.320 56.400 -0.070 0.000 0.801 11 E CB -0.308 29.355 29.700 -0.062 0.000 0.743 11 E HN 0.583 nan 8.360 nan 0.000 0.453 12 Q N -0.603 119.056 119.800 -0.235 0.000 2.020 12 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 12 Q C 1.639 177.508 176.000 -0.218 0.000 0.982 12 Q CA 2.104 57.710 55.803 -0.327 0.000 0.838 12 Q CB -0.451 27.884 28.738 -0.671 0.000 0.899 12 Q HN 0.416 nan 8.270 nan 0.000 0.423 13 F N -1.475 118.437 119.950 -0.063 0.000 2.664 13 F HA 0.340 4.868 4.527 0.002 0.000 0.296 13 F C 1.857 177.649 175.800 -0.013 0.000 1.125 13 F CA 0.743 58.714 58.000 -0.048 0.000 1.444 13 F CB 0.004 38.967 39.000 -0.061 0.000 1.114 13 F HN 0.323 nan 8.300 nan 0.000 0.576 14 G N -0.265 108.619 108.800 0.140 0.000 2.345 14 G HA2 -0.126 3.836 3.960 0.002 0.000 0.218 14 G HA3 -0.126 3.836 3.960 0.002 0.000 0.218 14 G C 0.451 175.412 174.900 0.102 0.000 1.058 14 G CA -0.135 45.024 45.100 0.099 0.000 0.632 14 G HN 0.660 nan 8.290 nan 0.000 0.508 15 A N -0.407 122.492 122.820 0.132 0.000 2.320 15 A HA 0.734 5.055 4.320 0.002 0.000 0.334 15 A C -0.259 177.400 177.584 0.125 0.000 1.147 15 A CA -0.320 51.794 52.037 0.127 0.000 0.820 15 A CB 0.947 20.019 19.000 0.120 0.000 1.218 15 A HN 1.347 nan 8.150 nan 0.000 0.482 16 Y N 0.443 120.707 120.300 -0.061 0.000 2.597 16 Y HA 0.171 4.722 4.550 0.002 0.000 0.336 16 Y C -0.402 175.342 175.900 -0.259 0.000 1.216 16 Y CA 0.883 58.849 58.100 -0.223 0.000 1.463 16 Y CB 0.212 38.390 38.460 -0.469 0.000 1.303 16 Y HN 0.571 nan 8.280 nan 0.000 0.576 17 Y N 7.230 127.012 120.300 -0.864 0.000 2.594 17 Y HA 0.318 4.869 4.550 0.002 0.000 0.342 17 Y C -1.409 174.158 175.900 -0.556 0.000 1.010 17 Y CA -0.953 56.843 58.100 -0.506 0.000 1.270 17 Y CB -0.405 37.856 38.460 -0.332 0.000 1.125 17 Y HN 0.475 nan 8.280 nan 0.000 0.513 18 F N 6.668 126.486 119.950 -0.220 0.000 2.434 18 F HA 0.255 4.783 4.527 0.002 0.000 0.358 18 F C 0.303 175.944 175.800 -0.265 0.000 1.136 18 F CA -0.483 57.474 58.000 -0.071 0.000 1.157 18 F CB 0.049 39.059 39.000 0.016 0.000 1.167 18 F HN 0.286 nan 8.300 nan 0.000 0.539 19 I N 5.428 125.997 120.570 -0.003 0.000 2.581 19 I HA -0.037 4.134 4.170 0.002 0.000 0.285 19 I C 1.147 177.231 176.117 -0.055 0.000 1.129 19 I CA 0.198 61.465 61.300 -0.055 0.000 1.397 19 I CB 0.645 38.595 38.000 -0.083 0.000 1.399 19 I HN 0.588 nan 8.210 nan 0.000 0.537 20 K N 3.958 124.322 120.400 -0.060 0.000 2.350 20 K HA 0.136 4.457 4.320 0.002 0.000 0.196 20 K C 0.154 176.778 176.600 0.040 0.000 1.084 20 K CA 0.528 56.804 56.287 -0.018 0.000 0.967 20 K CB 0.214 32.700 32.500 -0.024 0.000 0.950 20 K HN 0.569 nan 8.250 nan 0.000 0.512 21 H N 0.705 119.732 119.070 -0.072 0.000 2.806 21 H HA 0.353 4.910 4.556 0.002 0.000 0.367 21 H C -1.503 173.790 175.328 -0.058 0.000 1.136 21 H CA -0.827 55.191 56.048 -0.051 0.000 1.178 21 H CB 1.273 31.024 29.762 -0.019 0.000 1.718 21 H HN -0.155 nan 8.280 nan 0.000 0.540 22 K N 3.109 123.117 120.400 -0.653 0.000 2.513 22 K HA 0.431 4.752 4.320 0.002 0.000 0.251 22 K C -1.312 175.134 176.600 -0.257 0.000 0.939 22 K CA -0.994 55.085 56.287 -0.346 0.000 0.793 22 K CB 2.727 34.949 32.500 -0.464 0.000 1.241 22 K HN 0.558 nan 8.250 nan 0.000 0.431 23 E N 2.986 123.215 120.200 0.049 0.000 2.241 23 E HA 0.158 4.510 4.350 0.002 0.000 0.263 23 E C -1.518 174.989 176.600 -0.156 0.000 0.882 23 E CA -0.789 55.601 56.400 -0.016 0.000 0.769 23 E CB 1.909 31.636 29.700 0.045 0.000 1.185 23 E HN 0.574 nan 8.360 nan 0.000 0.415 24 K N 6.154 126.147 120.400 -0.679 0.000 2.285 24 K HA 0.274 4.596 4.320 0.002 0.000 0.286 24 K C -0.524 175.784 176.600 -0.486 0.000 1.072 24 K CA -0.384 55.203 56.287 -1.166 0.000 0.913 24 K CB 0.454 31.996 32.500 -1.598 0.000 1.067 24 K HN 0.507 nan 8.250 nan 0.000 0.479 25 L N 4.051 125.079 121.223 -0.326 0.000 2.421 25 L HA 0.280 4.621 4.340 0.002 0.000 0.263 25 L C 0.259 177.086 176.870 -0.072 0.000 1.122 25 L CA -1.162 53.615 54.840 -0.105 0.000 0.804 25 L CB 0.274 42.333 42.059 -0.001 0.000 1.150 25 L HN 0.577 nan 8.230 nan 0.000 0.457 26 Y N 1.550 121.810 120.300 -0.066 0.000 2.397 26 Y HA 0.245 4.796 4.550 0.002 0.000 0.335 26 Y C 0.228 176.130 175.900 0.004 0.000 1.213 26 Y CA -0.226 57.852 58.100 -0.038 0.000 1.391 26 Y CB 0.915 39.363 38.460 -0.020 0.000 1.293 26 Y HN 0.600 nan 8.280 nan 0.000 0.557 27 S N 2.676 117.752 115.700 -1.040 0.000 2.566 27 S HA 0.460 4.931 4.470 0.002 0.000 0.273 27 S C 0.167 174.265 174.600 -0.838 0.000 1.157 27 S CA -0.401 57.405 58.200 -0.655 0.000 0.938 27 S CB 1.213 64.259 63.200 -0.257 0.000 1.087 27 S HN 1.003 nan 8.310 nan 0.000 0.474 28 G N 1.355 109.933 108.800 -0.369 0.000 2.494 28 G HA2 0.121 4.082 3.960 0.002 0.000 0.216 28 G HA3 0.121 4.082 3.960 0.002 0.000 0.216 28 G C 0.480 175.376 174.900 -0.006 0.000 1.140 28 G CA 0.118 45.167 45.100 -0.084 0.000 0.801 28 G HN 0.697 nan 8.290 nan 0.000 0.536 32 E N 1.036 121.299 120.200 0.105 0.000 2.301 32 E HA 0.528 4.880 4.350 0.002 0.000 0.275 32 E C -0.259 176.407 176.600 0.110 0.000 1.030 32 E CA -0.282 56.193 56.400 0.126 0.000 0.852 32 E CB 1.521 31.414 29.700 0.322 0.000 1.060 32 E HN 0.351 nan 8.360 nan 0.000 0.401 33 I N 2.405 122.971 120.570 -0.006 0.000 2.465 33 I HA 0.383 4.554 4.170 0.002 0.000 0.291 33 I C -1.064 174.963 176.117 -0.150 0.000 1.014 33 I CA -0.704 60.531 61.300 -0.109 0.000 1.093 33 I CB 1.074 38.991 38.000 -0.138 0.000 1.267 33 I HN 0.418 nan 8.210 nan 0.000 0.431 34 W N 5.841 126.992 121.300 -0.248 0.000 2.950 34 W HA 0.667 5.329 4.660 0.002 0.000 0.340 34 W C -1.140 175.292 176.519 -0.145 0.000 1.139 34 W CA -0.412 56.877 57.345 -0.093 0.000 1.188 34 W CB 1.393 30.911 29.460 0.097 0.000 1.426 34 W HN 0.090 nan 8.180 nan 0.000 0.531 35 L N 4.248 125.604 121.223 0.221 0.000 2.346 35 L HA 0.697 5.038 4.340 0.002 0.000 0.276 35 L C -0.222 176.763 176.870 0.192 0.000 1.006 35 L CA -1.080 53.875 54.840 0.191 0.000 0.817 35 L CB 1.198 43.371 42.059 0.190 0.000 1.272 35 L HN 0.415 nan 8.230 nan 0.000 0.421 36 I N 0.890 121.560 120.570 0.166 0.000 2.865 36 I HA 0.665 4.836 4.170 0.002 0.000 0.302 36 I C -1.299 174.933 176.117 0.191 0.000 1.140 36 I CA -0.646 60.721 61.300 0.112 0.000 1.021 36 I CB 2.469 40.482 38.000 0.020 0.000 1.233 36 I HN 0.713 nan 8.210 nan 0.000 0.427 37 N N 1.096 119.898 118.700 0.170 0.000 2.708 37 N HA 0.444 5.185 4.740 0.002 0.000 0.257 37 N C -1.238 174.271 175.510 -0.002 0.000 1.373 37 N CA -0.680 52.473 53.050 0.171 0.000 0.843 37 N CB 1.903 40.464 38.487 0.124 0.000 1.503 37 N HN 0.714 nan 8.380 nan 0.000 0.504 38 D N -0.483 119.812 120.400 -0.176 0.000 2.501 38 D HA 0.175 4.816 4.640 0.002 0.000 0.226 38 D C -0.453 175.747 176.300 -0.167 0.000 1.198 38 D CA -0.170 53.626 54.000 -0.339 0.000 0.830 38 D CB -0.420 39.890 40.800 -0.817 0.000 1.014 38 D HN 0.874 nan 8.370 nan 0.000 0.496 39 E N -1.887 118.261 120.200 -0.088 0.000 4.129 39 E HA -0.173 4.178 4.350 0.002 0.000 0.354 39 E C 0.501 177.063 176.600 -0.063 0.000 0.673 39 E CA 0.675 57.037 56.400 -0.063 0.000 1.347 39 E CB -1.274 28.389 29.700 -0.063 0.000 1.722 39 E HN 0.289 nan 8.360 nan 0.000 0.410 40 V N -0.910 118.958 119.914 -0.077 0.000 3.261 40 V HA 0.073 4.194 4.120 0.002 0.000 0.212 40 V C 0.173 176.226 176.094 -0.067 0.000 1.381 40 V CA 0.677 62.932 62.300 -0.075 0.000 1.322 40 V CB 0.868 32.632 31.823 -0.099 0.000 1.188 40 V HN 0.071 nan 8.190 nan 0.000 0.520 41 Q N 1.141 120.894 119.800 -0.078 0.000 2.325 41 Q HA 0.492 4.834 4.340 0.002 0.000 0.262 41 Q C -0.576 175.486 176.000 0.104 0.000 0.968 41 Q CA 0.179 55.951 55.803 -0.052 0.000 0.877 41 Q CB 1.609 30.204 28.738 -0.239 0.000 1.253 41 Q HN 0.449 nan 8.270 nan 0.000 0.448 42 T N 2.683 117.310 114.554 0.122 0.000 2.882 42 T HA 0.594 4.946 4.350 0.002 0.000 0.287 42 T C -0.800 174.055 174.700 0.258 0.000 0.992 42 T CA -0.478 61.733 62.100 0.186 0.000 1.076 42 T CB 0.977 69.934 68.868 0.150 0.000 0.961 42 T HN 0.394 nan 8.240 nan 0.000 0.490 43 V N 3.174 123.250 119.914 0.269 0.000 2.656 43 V HA 0.490 4.611 4.120 0.002 0.000 0.307 43 V C -0.899 175.364 176.094 0.281 0.000 1.051 43 V CA -1.065 61.421 62.300 0.310 0.000 0.893 43 V CB 1.900 33.834 31.823 0.185 0.000 0.999 43 V HN 0.847 nan 8.190 nan 0.000 0.426 44 F N 4.877 124.914 119.950 0.144 0.000 2.405 44 F HA 0.709 5.237 4.527 0.002 0.000 0.355 44 F C -0.321 175.528 175.800 0.082 0.000 1.121 44 F CA -0.318 57.745 58.000 0.105 0.000 1.112 44 F CB 1.266 40.303 39.000 0.062 0.000 1.126 44 F HN 0.250 nan 8.300 nan 0.000 0.481 45 V N 6.567 126.266 119.914 -0.359 0.000 2.444 45 V HA 0.365 4.486 4.120 0.002 0.000 0.294 45 V C -0.608 175.276 176.094 -0.350 0.000 1.022 45 V CA -1.064 61.087 62.300 -0.248 0.000 0.850 45 V CB 1.580 33.340 31.823 -0.105 0.000 0.992 45 V HN 0.618 nan 8.190 nan 0.000 0.426 46 K N 5.454 125.687 120.400 -0.278 0.000 2.185 46 K HA 0.751 5.072 4.320 0.002 0.000 0.269 46 K C -1.058 175.350 176.600 -0.320 0.000 0.987 46 K CA -0.438 55.718 56.287 -0.218 0.000 0.865 46 K CB 2.123 34.563 32.500 -0.100 0.000 1.090 46 K HN 0.519 nan 8.250 nan 0.000 0.450 47 I N 1.871 122.396 120.570 -0.074 0.000 2.689 47 I HA 0.372 4.543 4.170 0.002 0.000 0.299 47 I C -0.261 175.994 176.117 0.230 0.000 1.059 47 I CA -0.805 60.501 61.300 0.010 0.000 1.055 47 I CB 2.161 40.128 38.000 -0.055 0.000 1.243 47 I HN 0.649 nan 8.210 nan 0.000 0.425 48 N N 1.243 120.141 118.700 0.330 0.000 3.378 48 N HA 0.197 4.939 4.740 0.002 0.000 0.294 48 N C -1.060 174.612 175.510 0.270 0.000 1.544 48 N CA -0.372 52.824 53.050 0.243 0.000 0.872 48 N CB 1.627 40.118 38.487 0.008 0.000 1.670 48 N HN 0.340 nan 8.380 nan 0.000 0.551 49 E N 0.246 120.599 120.200 0.255 0.000 2.428 49 E HA 0.067 4.418 4.350 0.002 0.000 0.257 49 E C 1.145 177.836 176.600 0.152 0.000 1.197 49 E CA -0.171 56.315 56.400 0.143 0.000 0.974 49 E CB 0.620 30.425 29.700 0.175 0.000 0.976 49 E HN 0.466 nan 8.360 nan 0.000 0.463 50 R N 0.511 121.023 120.500 0.020 0.000 2.105 50 R HA -0.164 4.178 4.340 0.002 0.000 0.239 50 R C 2.341 178.623 176.300 -0.030 0.000 1.135 50 R CA 1.895 57.993 56.100 -0.003 0.000 0.967 50 R CB -0.546 29.730 30.300 -0.040 0.000 0.861 50 R HN 0.619 nan 8.270 nan 0.000 0.442 51 S N -0.708 114.941 115.700 -0.084 0.000 2.500 51 S HA -0.132 4.340 4.470 0.002 0.000 0.239 51 S C 1.162 175.579 174.600 -0.306 0.000 0.989 51 S CA 0.657 58.740 58.200 -0.195 0.000 0.951 51 S CB -0.369 62.684 63.200 -0.244 0.000 0.759 51 S HN 0.394 nan 8.310 nan 0.000 0.523 52 Y N 1.621 121.845 120.300 -0.126 0.000 2.477 52 Y HA 0.319 4.870 4.550 0.002 0.000 0.303 52 Y C 2.255 177.968 175.900 -0.313 0.000 1.202 52 Y CA -0.479 57.435 58.100 -0.309 0.000 1.282 52 Y CB -0.357 37.831 38.460 -0.453 0.000 1.071 52 Y HN 0.225 nan 8.280 nan 0.000 0.510 53 R N -0.231 120.242 120.500 -0.045 0.000 2.096 53 R HA -0.099 4.242 4.340 0.002 0.000 0.235 53 R C 1.556 177.821 176.300 -0.059 0.000 1.127 53 R CA 0.832 56.923 56.100 -0.015 0.000 0.968 53 R CB -0.184 30.071 30.300 -0.075 0.000 0.861 53 R HN 0.214 nan 8.270 nan 0.000 0.440 57 R N 1.621 122.161 120.500 0.067 0.000 2.080 57 R HA -0.082 4.259 4.340 0.002 0.000 0.236 57 R C 2.172 178.452 176.300 -0.033 0.000 1.137 57 R CA 1.895 57.990 56.100 -0.009 0.000 0.943 57 R CB -0.406 29.855 30.300 -0.064 0.000 0.846 57 R HN 0.241 nan 8.270 nan 0.000 0.431 58 A N 0.985 123.802 122.820 -0.005 0.000 1.908 58 A HA -0.260 4.062 4.320 0.002 0.000 0.218 58 A C 2.050 179.768 177.584 0.223 0.000 1.181 58 A CA 1.877 53.972 52.037 0.097 0.000 0.627 58 A CB -0.689 18.530 19.000 0.365 0.000 0.818 58 A HN 0.656 nan 8.150 nan 0.000 0.445 59 E N -0.304 120.006 120.200 0.185 0.000 2.077 59 E HA -0.131 4.220 4.350 0.002 0.000 0.193 59 E C 2.116 178.820 176.600 0.173 0.000 0.989 59 E CA 1.105 57.628 56.400 0.206 0.000 0.800 59 E CB -0.267 29.564 29.700 0.218 0.000 0.746 59 E HN 0.556 nan 8.360 nan 0.000 0.452 60 A N 1.119 124.015 122.820 0.126 0.000 1.898 60 A HA -0.192 4.129 4.320 0.002 0.000 0.216 60 A C 1.787 179.418 177.584 0.079 0.000 1.181 60 A CA 1.763 53.852 52.037 0.086 0.000 0.620 60 A CB -0.448 18.582 19.000 0.050 0.000 0.819 60 A HN 0.264 nan 8.150 nan 0.000 0.442 61 D N -0.356 120.073 120.400 0.050 0.000 2.178 61 D HA -0.131 4.510 4.640 0.002 0.000 0.201 61 D C 2.178 178.614 176.300 0.226 0.000 0.980 61 D CA 1.340 55.376 54.000 0.059 0.000 0.842 61 D CB -0.348 40.325 40.800 -0.211 0.000 0.948 61 D HN 0.639 nan 8.370 nan 0.000 0.472 62 Q N 0.012 119.985 119.800 0.288 0.000 2.046 62 Q HA -0.032 4.309 4.340 0.002 0.000 0.200 62 Q C 2.515 178.611 176.000 0.161 0.000 0.975 62 Q CA 0.688 56.645 55.803 0.257 0.000 0.836 62 Q CB -0.105 28.773 28.738 0.234 0.000 0.896 62 Q HN 0.280 nan 8.270 nan 0.000 0.428 63 L N 0.322 121.630 121.223 0.142 0.000 2.042 63 L HA -0.243 4.098 4.340 0.002 0.000 0.210 63 L C 2.521 179.453 176.870 0.103 0.000 1.076 63 L CA 1.062 55.973 54.840 0.117 0.000 0.749 63 L CB -0.675 41.446 42.059 0.104 0.000 0.893 63 L HN 0.249 nan 8.230 nan 0.000 0.432 64 A N 0.870 123.752 122.820 0.102 0.000 1.858 64 A HA -0.207 4.115 4.320 0.002 0.000 0.216 64 A C 2.194 179.840 177.584 0.102 0.000 1.190 64 A CA 1.984 54.077 52.037 0.092 0.000 0.617 64 A CB -0.780 18.270 19.000 0.083 0.000 0.827 64 A HN 0.433 nan 8.150 nan 0.000 0.443 65 L N -1.226 120.074 121.223 0.129 0.000 2.083 65 L HA -0.046 4.295 4.340 0.002 0.000 0.209 65 L C 2.137 179.062 176.870 0.093 0.000 1.083 65 L CA 1.657 56.575 54.840 0.130 0.000 0.752 65 L CB -1.009 41.156 42.059 0.177 0.000 0.899 65 L HN 0.283 nan 8.230 nan 0.000 0.433 66 L N 0.319 121.593 121.223 0.086 0.000 2.017 66 L HA -0.125 4.217 4.340 0.002 0.000 0.208 66 L C 2.980 179.887 176.870 0.062 0.000 1.073 66 L CA 1.269 56.149 54.840 0.067 0.000 0.745 66 L CB -1.002 41.111 42.059 0.089 0.000 0.894 66 L HN 0.452 nan 8.230 nan 0.000 0.432 67 A N 0.052 122.914 122.820 0.070 0.000 1.908 67 A HA -0.251 4.071 4.320 0.002 0.000 0.218 67 A C 2.204 179.819 177.584 0.052 0.000 1.181 67 A CA 1.863 53.935 52.037 0.058 0.000 0.627 67 A CB -0.411 18.629 19.000 0.067 0.000 0.818 67 A HN 0.197 nan 8.150 nan 0.000 0.445 68 K N 0.013 120.451 120.400 0.063 0.000 2.360 68 K HA -0.079 4.242 4.320 0.002 0.000 0.201 68 K C 1.927 178.559 176.600 0.054 0.000 1.046 68 K CA 1.545 57.869 56.287 0.061 0.000 0.945 68 K CB -0.718 31.826 32.500 0.073 0.000 0.750 68 K HN 0.762 nan 8.250 nan 0.000 0.464 69 T N -1.663 112.920 114.554 0.048 0.000 3.072 69 T HA -0.050 4.301 4.350 0.002 0.000 0.266 69 T C 0.319 175.033 174.700 0.024 0.000 1.127 69 T CA 0.144 62.267 62.100 0.039 0.000 1.107 69 T CB -0.318 68.566 68.868 0.028 0.000 0.910 69 T HN 0.132 nan 8.240 nan 0.000 0.513 70 N N 1.252 119.964 118.700 0.019 0.000 2.740 70 N HA -0.171 4.570 4.740 0.002 0.000 0.248 70 N C 0.643 176.149 175.510 -0.005 0.000 1.062 70 N CA 1.029 54.084 53.050 0.008 0.000 0.704 70 N CB -1.428 37.066 38.487 0.012 0.000 0.968 70 N HN 0.839 nan 8.380 nan 0.000 0.547 71 S N -1.082 114.612 115.700 -0.010 0.000 3.420 71 S HA 0.388 4.860 4.470 0.002 0.000 0.173 71 S C 0.811 175.394 174.600 -0.028 0.000 0.800 71 S CA -0.088 58.099 58.200 -0.020 0.000 0.963 71 S CB 0.302 63.488 63.200 -0.023 0.000 1.236 71 S HN 0.310 nan 8.310 nan 0.000 0.827 72 I N 1.746 122.308 120.570 -0.013 0.000 2.720 72 I HA 0.440 4.611 4.170 0.002 0.000 0.287 72 I C -0.899 175.165 176.117 -0.088 0.000 1.090 72 I CA -0.667 60.633 61.300 0.001 0.000 1.384 72 I CB -0.077 37.977 38.000 0.089 0.000 1.420 72 I HN 0.307 nan 8.210 nan 0.000 0.575 73 N N 3.984 122.534 118.700 -0.250 0.000 2.430 73 N HA 0.454 5.195 4.740 0.002 0.000 0.265 73 N C -0.639 174.641 175.510 -0.383 0.000 1.100 73 N CA -0.580 52.104 53.050 -0.611 0.000 0.961 73 N CB 1.510 39.108 38.487 -1.481 0.000 1.075 73 N HN 0.588 nan 8.380 nan 0.000 0.478 74 V N 0.305 120.177 119.914 -0.069 0.000 3.001 74 V HA 0.726 4.847 4.120 0.002 0.000 0.314 74 V C -2.488 173.802 176.094 0.327 0.000 1.099 74 V CA -2.567 59.843 62.300 0.183 0.000 0.989 74 V CB 1.770 33.679 31.823 0.144 0.000 1.040 74 V HN 0.430 nan 8.190 nan 0.000 0.434 75 P HA 0.351 nan 4.420 nan 0.000 0.275 75 P C -0.327 176.992 177.300 0.031 0.000 1.227 75 P CA -0.253 62.910 63.100 0.105 0.000 0.781 75 P CB 0.716 32.402 31.700 -0.023 0.000 0.906 76 L N 1.894 123.094 121.223 -0.039 0.000 2.467 76 L HA 0.170 4.511 4.340 0.002 0.000 0.270 76 L C 0.400 177.115 176.870 -0.258 0.000 1.205 76 L CA -0.492 54.287 54.840 -0.102 0.000 0.828 76 L CB 0.391 42.401 42.059 -0.082 0.000 1.101 76 L HN 0.122 nan 8.230 nan 0.000 0.479 77 V N 2.505 122.319 119.914 -0.166 0.000 2.394 77 V HA 0.111 4.232 4.120 0.002 0.000 0.282 77 V C -0.079 175.939 176.094 -0.125 0.000 1.031 77 V CA -0.332 61.877 62.300 -0.153 0.000 0.881 77 V CB 1.223 33.032 31.823 -0.024 0.000 0.982 77 V HN 0.548 nan 8.190 nan 0.000 0.451 78 Y N 2.868 123.163 120.300 -0.008 0.000 2.476 78 Y HA 0.546 5.097 4.550 0.002 0.000 0.283 78 Y C 1.363 177.181 175.900 -0.138 0.000 1.109 78 Y CA 0.206 58.239 58.100 -0.111 0.000 1.246 78 Y CB 0.134 38.489 38.460 -0.174 0.000 1.068 78 Y HN 0.821 nan 8.280 nan 0.000 0.552 79 G N -0.148 108.686 108.800 0.057 0.000 2.359 79 G HA2 0.357 4.318 3.960 0.002 0.000 0.293 79 G HA3 0.357 4.318 3.960 0.002 0.000 0.293 79 G C -1.603 173.323 174.900 0.043 0.000 1.300 79 G CA -0.469 44.646 45.100 0.025 0.000 0.888 79 G HN 0.186 nan 8.290 nan 0.000 0.541 80 I N -2.436 118.141 120.570 0.011 0.000 3.239 80 I HA 1.056 5.227 4.170 0.002 0.000 0.314 80 I C 0.328 176.332 176.117 -0.187 0.000 1.126 80 I CA -0.686 60.572 61.300 -0.070 0.000 0.973 80 I CB 2.183 40.134 38.000 -0.083 0.000 1.252 80 I HN 1.870 nan 8.210 nan 0.000 0.463 81 G N 1.490 109.865 108.800 -0.708 0.000 2.320 81 G HA2 0.365 4.326 3.960 0.002 0.000 0.296 81 G HA3 0.365 4.326 3.960 0.002 0.000 0.296 81 G C -2.228 171.834 174.900 -1.396 0.000 1.306 81 G CA -0.437 44.164 45.100 -0.831 0.000 0.836 81 G HN 1.186 nan 8.290 nan 0.000 0.517 82 N N -1.788 116.476 118.700 -0.726 0.000 2.934 82 N HA 0.748 5.489 4.740 0.002 0.000 0.253 82 N C -0.466 175.022 175.510 -0.037 0.000 1.466 82 N CA 0.162 52.966 53.050 -0.410 0.000 0.858 82 N CB 1.680 40.022 38.487 -0.243 0.000 1.459 82 N HN 1.286 nan 8.380 nan 0.000 0.532 83 S N -1.110 114.601 115.700 0.018 0.000 2.851 83 S HA 0.218 4.690 4.470 0.002 0.000 0.313 83 S C 0.899 175.467 174.600 -0.053 0.000 1.163 83 S CA -0.342 57.864 58.200 0.010 0.000 0.850 83 S CB 1.816 65.036 63.200 0.035 0.000 1.245 83 S HN 0.648 nan 8.310 nan 0.000 0.558 84 Q N 1.082 120.803 119.800 -0.132 0.000 2.014 84 Q HA 0.059 4.401 4.340 0.002 0.000 0.207 84 Q C 1.585 177.479 176.000 -0.177 0.000 0.993 84 Q CA 2.641 58.302 55.803 -0.238 0.000 0.850 84 Q CB -1.245 27.184 28.738 -0.515 0.000 0.916 84 Q HN 0.964 nan 8.270 nan 0.000 0.417 85 G N -1.904 106.828 108.800 -0.112 0.000 3.277 85 G HA2 0.211 4.172 3.960 0.002 0.000 0.243 85 G HA3 0.211 4.172 3.960 0.002 0.000 0.243 85 G C -0.670 174.072 174.900 -0.263 0.000 1.107 85 G CA -0.169 44.920 45.100 -0.017 0.000 0.771 85 G HN 0.357 nan 8.290 nan 0.000 0.544 86 H N -0.887 118.191 119.070 0.013 0.000 3.008 86 H HA 0.632 5.190 4.556 0.002 0.000 0.354 86 H C -0.529 174.798 175.328 -0.000 0.000 1.252 86 H CA -0.518 55.545 56.048 0.026 0.000 1.117 86 H CB 1.932 31.663 29.762 -0.051 0.000 1.857 86 H HN 0.162 nan 8.280 nan 0.000 0.547 87 S N 0.683 116.482 115.700 0.164 0.000 2.634 87 S HA 0.886 5.357 4.470 0.002 0.000 0.296 87 S C -1.254 173.335 174.600 -0.018 0.000 1.104 87 S CA -0.828 57.342 58.200 -0.051 0.000 0.920 87 S CB 1.733 64.996 63.200 0.106 0.000 1.111 87 S HN 0.602 nan 8.310 nan 0.000 0.493 88 F N -1.414 118.417 119.950 -0.198 0.000 2.741 88 F HA 0.834 5.362 4.527 0.002 0.000 0.311 88 F C -1.949 173.383 175.800 -0.780 0.000 1.149 88 F CA -1.376 56.214 58.000 -0.683 0.000 0.930 88 F CB 0.849 39.576 39.000 -0.455 0.000 1.312 88 F HN 0.700 nan 8.300 nan 0.000 0.450 89 L N 2.315 123.156 121.223 -0.637 0.000 2.386 89 L HA 0.812 5.154 4.340 0.002 0.000 0.271 89 L C -1.775 175.047 176.870 -0.081 0.000 0.993 89 L CA -0.767 53.901 54.840 -0.287 0.000 0.819 89 L CB 2.058 43.950 42.059 -0.278 0.000 1.294 89 L HN 0.726 nan 8.230 nan 0.000 0.414 90 L N 6.207 127.444 121.223 0.023 0.000 2.376 90 L HA 0.626 4.967 4.340 0.002 0.000 0.275 90 L C -0.967 175.936 176.870 0.054 0.000 0.987 90 L CA -0.403 54.472 54.840 0.059 0.000 0.828 90 L CB 1.590 43.684 42.059 0.059 0.000 1.249 90 L HN 0.540 nan 8.230 nan 0.000 0.409 91 L N 1.383 122.655 121.223 0.082 0.000 2.327 91 L HA 0.485 4.826 4.340 0.002 0.000 0.258 91 L C 0.061 176.824 176.870 -0.179 0.000 1.024 91 L CA -0.853 53.912 54.840 -0.124 0.000 0.825 91 L CB 2.337 44.422 42.059 0.043 0.000 1.386 91 L HN 0.547 nan 8.230 nan 0.000 0.417 92 E N 1.123 121.035 120.200 -0.480 0.000 2.502 92 E HA 0.150 4.502 4.350 0.002 0.000 0.261 92 E C -0.519 176.080 176.600 -0.003 0.000 0.974 92 E CA -0.246 56.041 56.400 -0.188 0.000 0.936 92 E CB 0.961 30.544 29.700 -0.196 0.000 0.926 92 E HN 0.591 nan 8.360 nan 0.000 0.459 93 A N 6.380 129.272 122.820 0.121 0.000 2.316 93 A HA 0.296 4.617 4.320 0.002 0.000 0.311 93 A C -0.249 177.306 177.584 -0.047 0.000 1.339 93 A CA -0.502 51.586 52.037 0.084 0.000 0.960 93 A CB 0.071 19.182 19.000 0.184 0.000 1.152 93 A HN 0.644 nan 8.150 nan 0.000 0.547 94 L N 2.678 123.795 121.223 -0.177 0.000 2.349 94 L HA 0.179 4.521 4.340 0.002 0.000 0.275 94 L C 0.045 176.807 176.870 -0.181 0.000 1.115 94 L CA -0.561 54.119 54.840 -0.267 0.000 0.820 94 L CB 0.585 42.385 42.059 -0.433 0.000 1.135 94 L HN 0.595 nan 8.230 nan 0.000 0.445 95 N N 2.941 121.542 118.700 -0.165 0.000 2.415 95 N HA 0.134 4.875 4.740 0.002 0.000 0.246 95 N C 0.063 175.503 175.510 -0.116 0.000 1.078 95 N CA -0.123 52.864 53.050 -0.105 0.000 0.942 95 N CB 1.240 39.683 38.487 -0.073 0.000 1.140 95 N HN 0.539 nan 8.380 nan 0.000 0.501 96 K N 0.800 121.143 120.400 -0.096 0.000 2.349 96 K HA 0.323 4.644 4.320 0.002 0.000 0.288 96 K C 0.566 177.127 176.600 -0.066 0.000 1.058 96 K CA -0.630 55.603 56.287 -0.091 0.000 0.953 96 K CB -0.170 32.285 32.500 -0.076 0.000 0.997 96 K HN 0.663 nan 8.250 nan 0.000 0.477 97 S N -0.172 115.488 115.700 -0.067 0.000 2.704 97 S HA 0.786 5.257 4.470 0.002 0.000 0.305 97 S C 0.543 175.116 174.600 -0.045 0.000 1.107 97 S CA -0.242 57.929 58.200 -0.049 0.000 0.993 97 S CB 0.970 64.143 63.200 -0.044 0.000 1.110 97 S HN 1.129 nan 8.310 nan 0.000 0.534 98 K N 1.536 121.917 120.400 -0.032 0.000 2.511 98 K HA 0.119 4.440 4.320 0.002 0.000 0.280 98 K C 0.157 176.741 176.600 -0.027 0.000 1.008 98 K CA 0.077 56.349 56.287 -0.024 0.000 1.050 98 K CB -1.043 31.448 32.500 -0.015 0.000 0.889 98 K HN 0.671 nan 8.250 nan 0.000 0.484 99 N N 2.004 120.692 118.700 -0.020 0.000 2.407 99 N HA 0.026 4.768 4.740 0.002 0.000 0.250 99 N C -0.579 174.933 175.510 0.004 0.000 1.236 99 N CA 0.496 53.538 53.050 -0.013 0.000 0.879 99 N CB 0.515 39.013 38.487 0.018 0.000 1.088 99 N HN 0.522 nan 8.380 nan 0.000 0.450 100 K N 2.117 122.515 120.400 -0.002 0.000 2.502 100 K HA 0.082 4.403 4.320 0.002 0.000 0.254 100 K C 0.771 177.414 176.600 0.072 0.000 0.947 100 K CA -0.440 55.857 56.287 0.017 0.000 0.834 100 K CB 2.191 34.684 32.500 -0.011 0.000 1.112 100 K HN 0.514 nan 8.250 nan 0.000 0.427 101 Q N 1.571 121.437 119.800 0.111 0.000 2.135 101 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 101 Q C 1.456 177.573 176.000 0.194 0.000 0.981 101 Q CA 2.454 58.367 55.803 0.183 0.000 0.856 101 Q CB 0.130 28.935 28.738 0.113 0.000 0.902 101 Q HN 0.718 nan 8.270 nan 0.000 0.425 102 S N -0.719 115.046 115.700 0.109 0.000 2.442 102 S HA -0.079 4.393 4.470 0.002 0.000 0.236 102 S C 1.931 176.574 174.600 0.071 0.000 1.007 102 S CA 1.152 59.407 58.200 0.090 0.000 0.965 102 S CB -0.184 63.047 63.200 0.052 0.000 0.773 102 S HN 0.276 nan 8.310 nan 0.000 0.504 103 S N 1.229 116.936 115.700 0.012 0.000 2.419 103 S HA 0.083 4.555 4.470 0.002 0.000 0.233 103 S C 1.110 175.640 174.600 -0.116 0.000 1.016 103 S CA 0.955 59.093 58.200 -0.103 0.000 0.974 103 S CB -0.540 62.522 63.200 -0.230 0.000 0.786 103 S HN 0.600 nan 8.310 nan 0.000 0.492 104 F N 1.901 121.860 119.950 0.015 0.000 2.502 104 F HA -0.023 4.505 4.527 0.002 0.000 0.298 104 F C 2.535 178.464 175.800 0.216 0.000 1.111 104 F CA 0.724 58.798 58.000 0.123 0.000 1.445 104 F CB -0.810 38.222 39.000 0.055 0.000 1.081 104 F HN 0.123 nan 8.300 nan 0.000 0.558 105 T N 0.386 115.098 114.554 0.265 0.000 2.737 105 T HA -0.110 4.241 4.350 0.002 0.000 0.265 105 T C 2.122 176.895 174.700 0.122 0.000 1.038 105 T CA 1.029 63.227 62.100 0.163 0.000 1.144 105 T CB -0.123 68.806 68.868 0.101 0.000 0.866 105 T HN 0.002 nan 8.240 nan 0.000 0.434 106 I N 0.916 121.549 120.570 0.106 0.000 2.252 106 I HA -0.061 4.110 4.170 0.002 0.000 0.245 106 I C 2.120 178.317 176.117 0.135 0.000 1.102 106 I CA 1.048 62.392 61.300 0.075 0.000 1.385 106 I CB -1.328 36.691 38.000 0.031 0.000 1.064 106 I HN 0.163 nan 8.210 nan 0.000 0.414 107 F N 2.260 122.203 119.950 -0.011 0.000 2.126 107 F HA -0.202 4.326 4.527 0.002 0.000 0.299 107 F C 2.490 178.398 175.800 0.178 0.000 1.096 107 F CA 1.364 59.375 58.000 0.018 0.000 1.255 107 F CB -0.541 38.401 39.000 -0.098 0.000 0.997 107 F HN 0.058 nan 8.300 nan 0.000 0.479 108 A N -0.142 122.783 122.820 0.176 0.000 1.933 108 A HA -0.189 4.132 4.320 0.002 0.000 0.218 108 A C 2.130 179.649 177.584 -0.108 0.000 1.175 108 A CA 1.740 53.623 52.037 -0.256 0.000 0.628 108 A CB -0.790 17.878 19.000 -0.555 0.000 0.814 108 A HN 0.552 nan 8.150 nan 0.000 0.444 109 E N -0.273 119.903 120.200 -0.039 0.000 2.106 109 E HA -0.160 4.191 4.350 0.002 0.000 0.192 109 E C 1.834 178.410 176.600 -0.040 0.000 0.984 109 E CA 1.055 57.432 56.400 -0.038 0.000 0.806 109 E CB -0.044 29.643 29.700 -0.021 0.000 0.750 109 E HN 0.349 nan 8.360 nan 0.000 0.458 110 K N 0.650 121.030 120.400 -0.034 0.000 2.062 110 K HA -0.036 4.286 4.320 0.002 0.000 0.205 110 K C 2.087 178.619 176.600 -0.114 0.000 1.051 110 K CA 0.599 56.856 56.287 -0.049 0.000 0.941 110 K CB -0.291 32.209 32.500 -0.000 0.000 0.719 110 K HN 0.127 nan 8.250 nan 0.000 0.440 111 I N 1.625 122.073 120.570 -0.204 0.000 2.208 111 I HA -0.234 3.937 4.170 0.002 0.000 0.245 111 I C 2.358 178.370 176.117 -0.176 0.000 1.097 111 I CA 1.259 62.384 61.300 -0.291 0.000 1.363 111 I CB -1.307 36.508 38.000 -0.309 0.000 1.051 111 I HN 0.022 nan 8.210 nan 0.000 0.413 112 A N 0.267 123.132 122.820 0.074 0.000 1.851 112 A HA -0.306 4.015 4.320 0.002 0.000 0.216 112 A C 2.359 179.975 177.584 0.053 0.000 1.195 112 A CA 2.146 54.267 52.037 0.139 0.000 0.622 112 A CB -0.975 17.995 19.000 -0.050 0.000 0.831 112 A HN 0.540 nan 8.150 nan 0.000 0.444 113 Q N -0.904 118.881 119.800 -0.027 0.000 2.077 113 Q HA -0.243 4.099 4.340 0.002 0.000 0.206 113 Q C 2.037 178.030 176.000 -0.013 0.000 0.989 113 Q CA 2.028 57.810 55.803 -0.035 0.000 0.853 113 Q CB -0.315 28.399 28.738 -0.040 0.000 0.907 113 Q HN 0.553 nan 8.270 nan 0.000 0.418 114 L N 0.301 121.493 121.223 -0.051 0.000 2.013 114 L HA -0.230 4.111 4.340 0.002 0.000 0.212 114 L C 1.949 178.844 176.870 0.041 0.000 1.073 114 L CA 2.272 57.077 54.840 -0.058 0.000 0.753 114 L CB -0.578 41.389 42.059 -0.152 0.000 0.890 114 L HN 0.347 nan 8.230 nan 0.000 0.432 115 H N -1.711 117.429 119.070 0.117 0.000 2.491 115 H HA -0.085 4.472 4.556 0.002 0.000 0.290 115 H C 2.039 177.520 175.328 0.256 0.000 1.050 115 H CA 0.906 57.066 56.048 0.187 0.000 1.309 115 H CB 0.161 30.102 29.762 0.299 0.000 1.392 115 H HN 0.542 nan 8.280 nan 0.000 0.554 116 Q N 0.525 120.470 119.800 0.242 0.000 2.311 116 Q HA 0.024 4.366 4.340 0.002 0.000 0.203 116 Q C 0.290 176.331 176.000 0.068 0.000 0.954 116 Q CA 0.128 55.949 55.803 0.029 0.000 0.885 116 Q CB 0.326 28.958 28.738 -0.176 0.000 0.963 116 Q HN 0.466 nan 8.270 nan 0.000 0.471 117 I N 2.543 123.181 120.570 0.113 0.000 2.828 117 I HA -0.151 4.020 4.170 0.002 0.000 0.292 117 I C 0.221 176.481 176.117 0.239 0.000 1.206 117 I CA 0.562 61.951 61.300 0.149 0.000 1.420 117 I CB 0.186 38.284 38.000 0.164 0.000 1.368 117 I HN 0.145 nan 8.210 nan 0.000 0.556 118 Q N 4.906 124.797 119.800 0.153 0.000 2.279 118 Q HA 0.433 4.775 4.340 0.002 0.000 0.256 118 Q C 0.513 176.553 176.000 0.068 0.000 0.937 118 Q CA -0.180 55.685 55.803 0.105 0.000 0.933 118 Q CB 1.844 30.594 28.738 0.020 0.000 1.189 118 Q HN 0.890 nan 8.270 nan 0.000 0.417 119 G N 2.793 111.525 108.800 -0.112 0.000 3.382 119 G HA2 0.423 4.385 3.960 0.002 0.000 0.183 119 G HA3 0.423 4.385 3.960 0.002 0.000 0.183 119 G C -2.305 172.250 174.900 -0.575 0.000 1.246 119 G CA -0.330 44.508 45.100 -0.437 0.000 0.828 119 G HN 0.536 nan 8.290 nan 0.000 0.728 120 P HA 0.261 nan 4.420 nan 0.000 0.274 120 P C -0.964 176.018 177.300 -0.530 0.000 1.256 120 P CA 0.044 62.719 63.100 -0.708 0.000 0.795 120 P CB 1.103 32.251 31.700 -0.920 0.000 1.038 121 D N -1.628 118.512 120.400 -0.432 0.000 2.388 121 D HA 0.140 4.781 4.640 0.002 0.000 0.221 121 D C 0.083 176.148 176.300 -0.392 0.000 1.133 121 D CA 0.005 53.796 54.000 -0.349 0.000 0.831 121 D CB 0.123 40.778 40.800 -0.241 0.000 0.962 121 D HN 0.244 nan 8.370 nan 0.000 0.502 122 K N -0.515 119.632 120.400 -0.422 0.000 2.444 122 K HA 0.422 4.743 4.320 0.002 0.000 0.252 122 K C -1.213 175.241 176.600 -0.243 0.000 0.993 122 K CA -0.929 55.179 56.287 -0.299 0.000 0.847 122 K CB 1.684 34.170 32.500 -0.022 0.000 1.340 122 K HN -0.120 nan 8.250 nan 0.000 0.446 123 Y N -0.219 120.193 120.300 0.185 0.000 2.361 123 Y HA 0.575 5.126 4.550 0.002 0.000 0.332 123 Y C 0.928 176.655 175.900 -0.289 0.000 1.101 123 Y CA 0.237 58.303 58.100 -0.058 0.000 1.137 123 Y CB 1.821 40.152 38.460 -0.214 0.000 1.207 123 Y HN 0.875 nan 8.280 nan 0.000 0.463 124 G N 0.982 109.583 108.800 -0.332 0.000 2.265 124 G HA2 0.238 4.199 3.960 0.002 0.000 0.246 124 G HA3 0.238 4.199 3.960 0.002 0.000 0.246 124 G C -2.317 172.096 174.900 -0.812 0.000 1.299 124 G CA -0.675 44.073 45.100 -0.587 0.000 1.117 124 G HN 0.682 nan 8.290 nan 0.000 0.485 125 L N -0.969 119.479 121.223 -1.292 0.000 2.794 125 L HA 0.627 4.968 4.340 0.002 0.000 0.261 125 L C 0.078 176.603 176.870 -0.575 0.000 0.989 125 L CA -0.291 54.097 54.840 -0.754 0.000 0.900 125 L CB 1.799 43.620 42.059 -0.397 0.000 1.473 125 L HN 0.561 nan 8.230 nan 0.000 0.414 126 D N 1.051 121.487 120.400 0.059 0.000 2.263 126 D HA 0.009 4.651 4.640 0.002 0.000 0.208 126 D C -0.069 176.378 176.300 0.245 0.000 0.971 126 D CA 1.724 55.909 54.000 0.309 0.000 0.867 126 D CB -0.154 40.925 40.800 0.465 0.000 0.929 126 D HN 0.281 nan 8.370 nan 0.000 0.492 127 F N -0.942 119.037 119.950 0.047 0.000 2.620 127 F HA 0.532 5.060 4.527 0.002 0.000 0.320 127 F C -0.640 175.153 175.800 -0.012 0.000 1.069 127 F CA -1.677 56.336 58.000 0.021 0.000 0.953 127 F CB 0.797 39.833 39.000 0.059 0.000 1.322 127 F HN -0.442 nan 8.300 nan 0.000 0.479 128 D N 1.312 121.785 120.400 0.122 0.000 2.312 128 D HA 0.340 4.982 4.640 0.002 0.000 0.252 128 D C 0.128 176.530 176.300 0.169 0.000 1.150 128 D CA 0.120 54.119 54.000 -0.002 0.000 0.870 128 D CB 1.543 42.268 40.800 -0.125 0.000 1.153 128 D HN 0.795 nan 8.370 nan 0.000 0.457 129 T N -1.097 113.512 114.554 0.092 0.000 2.944 129 T HA 0.624 4.975 4.350 0.002 0.000 0.284 129 T C -0.455 174.403 174.700 0.263 0.000 1.010 129 T CA -0.891 61.377 62.100 0.281 0.000 1.025 129 T CB 1.038 70.014 68.868 0.179 0.000 1.079 129 T HN 0.226 nan 8.240 nan 0.000 0.516 130 W N 0.624 122.028 121.300 0.174 0.000 2.627 130 W HA 0.679 5.340 4.660 0.002 0.000 0.339 130 W C -0.887 175.737 176.519 0.175 0.000 1.058 130 W CA -1.166 56.285 57.345 0.177 0.000 1.223 130 W CB 1.656 31.215 29.460 0.164 0.000 1.389 130 W HN 0.611 nan 8.180 nan 0.000 0.541 131 L N 3.743 125.185 121.223 0.366 0.000 2.442 131 L HA 0.748 5.089 4.340 0.002 0.000 0.261 131 L C 0.376 177.387 176.870 0.236 0.000 1.000 131 L CA 0.533 55.545 54.840 0.286 0.000 0.882 131 L CB 0.442 42.624 42.059 0.206 0.000 1.207 131 L HN 0.770 nan 8.230 nan 0.000 0.443 132 G N 5.258 114.214 108.800 0.261 0.000 2.539 132 G HA2 -0.238 3.723 3.960 0.002 0.000 0.256 132 G HA3 -0.238 3.723 3.960 0.002 0.000 0.256 132 G C -1.962 173.119 174.900 0.302 0.000 1.233 132 G CA -0.025 45.188 45.100 0.188 0.000 0.936 132 G HN 0.539 nan 8.290 nan 0.000 0.571 133 P HA 0.230 nan 4.420 nan 0.000 0.249 133 P C 0.270 177.855 177.300 0.473 0.000 1.241 133 P CA 0.993 64.335 63.100 0.404 0.000 0.781 133 P CB -0.420 31.449 31.700 0.282 0.000 1.088 134 I N -2.472 118.248 120.570 0.249 0.000 2.433 134 I HA 0.471 4.642 4.170 0.002 0.000 0.292 134 I C -0.174 175.755 176.117 -0.314 0.000 1.001 134 I CA -2.224 59.014 61.300 -0.103 0.000 1.119 134 I CB 0.846 38.706 38.000 -0.233 0.000 1.289 134 I HN -0.194 nan 8.210 nan 0.000 0.438 135 Y N 2.850 122.637 120.300 -0.855 0.000 2.301 135 Y HA 0.652 5.203 4.550 0.002 0.000 0.328 135 Y C -0.408 175.211 175.900 -0.468 0.000 1.242 135 Y CA -0.776 56.688 58.100 -1.059 0.000 1.323 135 Y CB 0.557 38.124 38.460 -1.488 0.000 1.266 135 Y HN 0.648 nan 8.280 nan 0.000 0.527 136 Q N 4.014 123.656 119.800 -0.265 0.000 2.347 136 Q HA 0.366 4.707 4.340 0.002 0.000 0.262 136 Q C -2.618 173.108 176.000 -0.456 0.000 0.980 136 Q CA -2.279 53.297 55.803 -0.379 0.000 0.867 136 Q CB 1.462 30.052 28.738 -0.246 0.000 1.242 136 Q HN 0.479 nan 8.270 nan 0.000 0.453 137 P HA 0.015 nan 4.420 nan 0.000 0.267 137 P C -0.307 176.717 177.300 -0.460 0.000 1.209 137 P CA 0.146 62.871 63.100 -0.625 0.000 0.763 137 P CB 0.591 31.759 31.700 -0.886 0.000 0.816 138 N N 1.220 119.753 118.700 -0.279 0.000 2.200 138 N HA 0.018 4.760 4.740 0.002 0.000 0.224 138 N C -0.501 174.890 175.510 -0.198 0.000 1.179 138 N CA 0.072 53.026 53.050 -0.160 0.000 0.877 138 N CB 0.071 38.409 38.487 -0.248 0.000 1.072 138 N HN 0.493 nan 8.380 nan 0.000 0.519 139 D N 0.072 120.388 120.400 -0.139 0.000 2.533 139 D HA -0.147 4.494 4.640 0.002 0.000 0.236 139 D C 0.018 176.361 176.300 0.072 0.000 1.137 139 D CA 0.085 54.049 54.000 -0.060 0.000 0.867 139 D CB 0.616 41.407 40.800 -0.016 0.000 1.170 139 D HN 0.022 nan 8.370 nan 0.000 0.474 140 W N 1.100 122.478 121.300 0.130 0.000 2.223 140 W HA 0.130 4.791 4.660 0.002 0.000 0.334 140 W C 0.789 177.401 176.519 0.156 0.000 1.334 140 W CA -0.154 57.263 57.345 0.121 0.000 1.246 140 W CB 0.437 29.916 29.460 0.032 0.000 1.184 140 W HN 0.114 nan 8.180 nan 0.000 0.563 141 Q N 0.916 120.987 119.800 0.452 0.000 2.315 141 Q HA 0.173 4.514 4.340 0.002 0.000 0.273 141 Q C 0.795 177.014 176.000 0.365 0.000 1.053 141 Q CA -0.370 55.664 55.803 0.385 0.000 0.817 141 Q CB 1.776 30.808 28.738 0.490 0.000 1.326 141 Q HN 0.643 nan 8.270 nan 0.000 0.423 142 T N -2.605 112.107 114.554 0.264 0.000 3.014 142 T HA 0.018 4.369 4.350 0.002 0.000 0.263 142 T C 1.009 175.934 174.700 0.375 0.000 1.078 142 T CA 0.472 62.704 62.100 0.221 0.000 1.135 142 T CB 0.204 69.141 68.868 0.116 0.000 0.895 142 T HN 0.299 nan 8.240 nan 0.000 0.480 143 S N 0.928 116.842 115.700 0.356 0.000 2.410 143 S HA 0.209 4.680 4.470 0.002 0.000 0.304 143 S C 0.560 175.369 174.600 0.349 0.000 1.095 143 S CA -1.003 57.393 58.200 0.327 0.000 1.089 143 S CB -0.069 63.248 63.200 0.195 0.000 0.968 143 S HN 0.548 nan 8.310 nan 0.000 0.480 144 W N 5.496 126.786 121.300 -0.017 0.000 2.358 144 W HA -0.223 4.439 4.660 0.002 0.000 0.303 144 W C 1.761 178.288 176.519 0.013 0.000 1.208 144 W CA 1.278 58.409 57.345 -0.357 0.000 1.274 144 W CB -0.548 28.486 29.460 -0.711 0.000 1.138 144 W HN 0.902 nan 8.180 nan 0.000 0.515 145 A N 1.056 123.874 122.820 -0.004 0.000 1.884 145 A HA -0.337 3.984 4.320 0.002 0.000 0.219 145 A C 2.032 179.564 177.584 -0.087 0.000 1.197 145 A CA 2.547 54.545 52.037 -0.065 0.000 0.637 145 A CB -1.220 17.804 19.000 0.039 0.000 0.827 145 A HN 0.411 nan 8.150 nan 0.000 0.450 146 K N -1.903 118.494 120.400 -0.006 0.000 2.025 146 K HA -0.136 4.185 4.320 0.002 0.000 0.207 146 K C 1.897 178.457 176.600 -0.067 0.000 1.049 146 K CA 1.525 57.803 56.287 -0.015 0.000 0.933 146 K CB -0.334 32.197 32.500 0.052 0.000 0.714 146 K HN 0.396 nan 8.250 nan 0.000 0.438 147 F N 0.678 120.550 119.950 -0.131 0.000 2.069 147 F HA -0.226 4.302 4.527 0.002 0.000 0.298 147 F C 1.977 177.552 175.800 -0.374 0.000 1.113 147 F CA 1.711 59.612 58.000 -0.165 0.000 1.214 147 F CB -0.455 38.569 39.000 0.040 0.000 0.978 147 F HN 0.062 nan 8.300 nan 0.000 0.474 148 F N 0.008 119.603 119.950 -0.591 0.000 2.163 148 F HA -0.099 4.430 4.527 0.002 0.000 0.297 148 F C 2.851 178.360 175.800 -0.485 0.000 1.094 148 F CA 1.565 59.129 58.000 -0.727 0.000 1.290 148 F CB -0.982 37.359 39.000 -1.098 0.000 1.017 148 F HN 0.078 nan 8.300 nan 0.000 0.483 149 S N -0.248 115.286 115.700 -0.278 0.000 2.365 149 S HA -0.259 4.212 4.470 0.002 0.000 0.225 149 S C 1.892 176.318 174.600 -0.291 0.000 1.039 149 S CA 2.211 60.279 58.200 -0.219 0.000 1.033 149 S CB -0.356 62.767 63.200 -0.129 0.000 0.887 149 S HN 0.634 nan 8.310 nan 0.000 0.447 150 E N -0.120 119.888 120.200 -0.319 0.000 2.132 150 E HA 0.139 4.490 4.350 0.002 0.000 0.193 150 E C 1.822 178.199 176.600 -0.372 0.000 0.951 150 E CA 0.539 56.771 56.400 -0.280 0.000 0.843 150 E CB -0.137 29.436 29.700 -0.211 0.000 0.807 150 E HN 0.402 nan 8.360 nan 0.000 0.467 151 N N 0.399 118.732 118.700 -0.612 0.000 2.459 151 N HA -0.011 4.731 4.740 0.002 0.000 0.181 151 N C 1.283 176.325 175.510 -0.780 0.000 1.046 151 N CA 0.679 53.247 53.050 -0.804 0.000 0.904 151 N CB 0.258 37.954 38.487 -1.319 0.000 0.964 151 N HN 0.019 nan 8.380 nan 0.000 0.444 152 R N -0.238 119.752 120.500 -0.849 0.000 2.055 152 R HA 0.286 4.628 4.340 0.002 0.000 0.190 152 R C 1.893 177.880 176.300 -0.522 0.000 1.443 152 R CA -0.058 55.440 56.100 -1.004 0.000 1.188 152 R CB -0.780 28.364 30.300 -1.927 0.000 1.068 152 R HN 0.037 nan 8.270 nan 0.000 0.475 153 I N 1.124 121.311 120.570 -0.638 0.000 2.113 153 I HA -0.128 4.043 4.170 0.002 0.000 0.238 153 I C 2.391 178.401 176.117 -0.178 0.000 1.070 153 I CA 2.033 63.156 61.300 -0.294 0.000 1.332 153 I CB -1.698 36.150 38.000 -0.254 0.000 1.044 153 I HN 0.320 nan 8.210 nan 0.000 0.402 154 G N 0.070 108.756 108.800 -0.189 0.000 2.418 154 G HA2 -0.274 3.688 3.960 0.002 0.000 0.217 154 G HA3 -0.274 3.688 3.960 0.002 0.000 0.217 154 G C 1.654 176.499 174.900 -0.092 0.000 1.158 154 G CA 0.413 45.439 45.100 -0.123 0.000 0.771 154 G HN 0.489 nan 8.290 nan 0.000 0.545 155 W N 0.842 121.969 121.300 -0.288 0.000 2.333 155 W HA -0.112 4.549 4.660 0.002 0.000 0.316 155 W C 2.431 178.787 176.519 -0.271 0.000 1.215 155 W CA 1.628 58.794 57.345 -0.298 0.000 1.278 155 W CB -0.120 29.120 29.460 -0.366 0.000 1.154 155 W HN 0.212 nan 8.180 nan 0.000 0.486 156 Q N 0.644 120.353 119.800 -0.152 0.000 2.124 156 Q HA -0.186 4.155 4.340 0.002 0.000 0.202 156 Q C 2.441 178.293 176.000 -0.246 0.000 0.977 156 Q CA 1.603 57.249 55.803 -0.261 0.000 0.850 156 Q CB -0.833 27.810 28.738 -0.158 0.000 0.901 156 Q HN 0.473 nan 8.270 nan 0.000 0.429 157 L N 0.447 121.574 121.223 -0.160 0.000 2.042 157 L HA -0.256 4.086 4.340 0.002 0.000 0.210 157 L C 2.553 179.338 176.870 -0.143 0.000 1.076 157 L CA 1.346 56.135 54.840 -0.085 0.000 0.749 157 L CB -0.331 41.697 42.059 -0.052 0.000 0.893 157 L HN 0.275 nan 8.230 nan 0.000 0.432 158 Q N -0.222 119.433 119.800 -0.242 0.000 2.084 158 Q HA -0.197 4.145 4.340 0.002 0.000 0.202 158 Q C 2.321 178.100 176.000 -0.368 0.000 0.978 158 Q CA 1.493 57.120 55.803 -0.293 0.000 0.844 158 Q CB -0.128 28.399 28.738 -0.352 0.000 0.898 158 Q HN 0.516 nan 8.270 nan 0.000 0.426 159 I N 0.069 120.316 120.570 -0.538 0.000 2.163 159 I HA -0.356 3.816 4.170 0.002 0.000 0.243 159 I C 2.380 178.301 176.117 -0.327 0.000 1.085 159 I CA 0.814 61.758 61.300 -0.593 0.000 1.347 159 I CB -0.325 37.127 38.000 -0.913 0.000 1.044 159 I HN 0.337 nan 8.210 nan 0.000 0.408 160 C N 0.510 119.691 119.300 -0.199 0.000 2.413 160 C HA -0.200 4.261 4.460 0.002 0.000 0.276 160 C C 2.845 177.795 174.990 -0.068 0.000 1.248 160 C CA 1.016 60.038 59.018 0.006 0.000 1.742 160 C CB -0.954 26.879 27.740 0.155 0.000 2.017 160 C HN 0.452 nan 8.230 nan 0.000 0.481 161 K N 0.959 121.293 120.400 -0.110 0.000 2.063 161 K HA -0.234 4.087 4.320 0.002 0.000 0.208 161 K C 2.072 178.596 176.600 -0.128 0.000 1.048 161 K CA 1.737 57.946 56.287 -0.129 0.000 0.928 161 K CB -0.291 32.136 32.500 -0.122 0.000 0.713 161 K HN 0.565 nan 8.250 nan 0.000 0.442 162 E N 0.456 120.578 120.200 -0.129 0.000 2.160 162 E HA -0.195 4.156 4.350 0.002 0.000 0.195 162 E C 1.382 177.936 176.600 -0.078 0.000 0.991 162 E CA 1.245 57.583 56.400 -0.104 0.000 0.810 162 E CB 0.191 29.820 29.700 -0.119 0.000 0.742 162 E HN 0.212 nan 8.360 nan 0.000 0.466 163 K N -1.359 119.000 120.400 -0.070 0.000 2.459 163 K HA 0.037 4.358 4.320 0.002 0.000 0.193 163 K C 0.808 177.255 176.600 -0.256 0.000 1.030 163 K CA 0.529 56.726 56.287 -0.151 0.000 1.026 163 K CB 0.612 32.995 32.500 -0.195 0.000 0.809 163 K HN 0.304 nan 8.250 nan 0.000 0.504 164 G N 1.344 110.020 108.800 -0.207 0.000 2.144 164 G HA2 -0.210 3.752 3.960 0.002 0.000 0.218 164 G HA3 -0.210 3.752 3.960 0.002 0.000 0.218 164 G C -0.115 174.618 174.900 -0.279 0.000 0.988 164 G CA -0.418 44.552 45.100 -0.217 0.000 0.659 164 G HN 0.152 nan 8.290 nan 0.000 0.522 165 L N 1.394 122.431 121.223 -0.310 0.000 2.288 165 L HA 0.537 4.879 4.340 0.002 0.000 0.283 165 L C 0.441 176.926 176.870 -0.643 0.000 1.072 165 L CA -0.461 54.105 54.840 -0.457 0.000 0.862 165 L CB 0.625 42.539 42.059 -0.241 0.000 1.245 165 L HN 0.092 nan 8.230 nan 0.000 0.432 166 I N 2.346 122.515 120.570 -0.669 0.000 2.339 166 I HA 0.192 4.363 4.170 0.002 0.000 0.290 166 I C 0.055 175.798 176.117 -0.624 0.000 0.994 166 I CA -0.164 60.839 61.300 -0.495 0.000 1.191 166 I CB 1.489 39.337 38.000 -0.252 0.000 1.343 166 I HN 0.459 nan 8.210 nan 0.000 0.458 167 F N 3.699 123.633 119.950 -0.028 0.000 2.717 167 F HA 0.467 4.995 4.527 0.002 0.000 0.297 167 F C 1.282 177.069 175.800 -0.021 0.000 1.113 167 F CA -0.157 57.834 58.000 -0.015 0.000 1.319 167 F CB 0.537 39.530 39.000 -0.012 0.000 1.097 167 F HN 0.558 nan 8.300 nan 0.000 0.595 168 G N -0.150 108.709 108.800 0.098 0.000 2.343 168 G HA2 0.001 3.962 3.960 0.002 0.000 0.289 168 G HA3 0.001 3.962 3.960 0.002 0.000 0.289 168 G C -1.707 173.202 174.900 0.014 0.000 1.295 168 G CA -1.121 44.004 45.100 0.043 0.000 0.869 168 G HN -0.052 nan 8.290 nan 0.000 0.522 169 N N 0.347 119.043 118.700 -0.006 0.000 2.452 169 N HA 0.143 4.885 4.740 0.002 0.000 0.266 169 N C 1.540 177.038 175.510 -0.020 0.000 1.175 169 N CA -0.212 52.827 53.050 -0.018 0.000 0.945 169 N CB 0.788 39.262 38.487 -0.022 0.000 1.063 169 N HN 0.430 nan 8.380 nan 0.000 0.472 170 I N 2.460 123.014 120.570 -0.026 0.000 2.252 170 I HA -0.239 3.932 4.170 0.002 0.000 0.245 170 I C 1.402 177.493 176.117 -0.042 0.000 1.102 170 I CA 0.813 62.092 61.300 -0.034 0.000 1.385 170 I CB -0.089 37.883 38.000 -0.046 0.000 1.064 170 I HN 0.509 nan 8.210 nan 0.000 0.414 171 D N 0.815 121.191 120.400 -0.040 0.000 2.117 171 D HA -0.172 4.470 4.640 0.002 0.000 0.197 171 D C 2.066 178.343 176.300 -0.039 0.000 0.987 171 D CA 1.146 55.122 54.000 -0.040 0.000 0.829 171 D CB -0.245 40.534 40.800 -0.034 0.000 0.961 171 D HN 0.160 nan 8.370 nan 0.000 0.460 172 L N 0.994 122.195 121.223 -0.037 0.000 1.994 172 L HA -0.126 4.216 4.340 0.002 0.000 0.208 172 L C 2.275 179.118 176.870 -0.045 0.000 1.071 172 L CA 1.333 56.150 54.840 -0.039 0.000 0.745 172 L CB -0.494 41.541 42.059 -0.041 0.000 0.892 172 L HN -0.005 nan 8.230 nan 0.000 0.431 173 I N -1.831 118.712 120.570 -0.045 0.000 2.163 173 I HA -0.309 3.863 4.170 0.002 0.000 0.243 173 I C 2.346 178.432 176.117 -0.050 0.000 1.085 173 I CA 1.243 62.514 61.300 -0.048 0.000 1.347 173 I CB -0.456 37.519 38.000 -0.041 0.000 1.044 173 I HN 0.081 nan 8.210 nan 0.000 0.408 174 V N 0.528 120.408 119.914 -0.056 0.000 2.255 174 V HA -0.337 3.784 4.120 0.002 0.000 0.247 174 V C 2.460 178.522 176.094 -0.053 0.000 1.051 174 V CA 2.004 64.264 62.300 -0.066 0.000 1.018 174 V CB -0.782 30.996 31.823 -0.075 0.000 0.641 174 V HN 0.477 nan 8.190 nan 0.000 0.445 175 Q N -0.572 119.202 119.800 -0.045 0.000 2.061 175 Q HA -0.178 4.164 4.340 0.002 0.000 0.204 175 Q C 2.233 178.213 176.000 -0.034 0.000 0.984 175 Q CA 1.963 57.745 55.803 -0.035 0.000 0.846 175 Q CB -0.281 28.439 28.738 -0.031 0.000 0.902 175 Q HN 0.593 nan 8.270 nan 0.000 0.421 176 I N -0.103 120.444 120.570 -0.039 0.000 2.226 176 I HA -0.260 3.911 4.170 0.002 0.000 0.245 176 I C 2.140 178.233 176.117 -0.039 0.000 1.100 176 I CA 0.871 62.147 61.300 -0.041 0.000 1.374 176 I CB -0.260 37.710 38.000 -0.050 0.000 1.057 176 I HN 0.064 nan 8.210 nan 0.000 0.413 177 V N 1.000 120.893 119.914 -0.035 0.000 2.427 177 V HA -0.263 3.859 4.120 0.002 0.000 0.248 177 V C 2.695 178.776 176.094 -0.022 0.000 1.051 177 V CA 1.906 64.194 62.300 -0.020 0.000 1.048 177 V CB -0.937 30.896 31.823 0.017 0.000 0.666 177 V HN 0.484 nan 8.190 nan 0.000 0.456 178 A N -0.179 122.625 122.820 -0.028 0.000 1.898 178 A HA -0.234 4.087 4.320 0.002 0.000 0.216 178 A C 2.026 179.604 177.584 -0.011 0.000 1.181 178 A CA 1.872 53.894 52.037 -0.025 0.000 0.620 178 A CB -0.600 18.382 19.000 -0.029 0.000 0.819 178 A HN 0.526 nan 8.150 nan 0.000 0.442 179 D N -0.156 120.235 120.400 -0.015 0.000 2.104 179 D HA -0.126 4.515 4.640 0.002 0.000 0.194 179 D C 2.030 178.325 176.300 -0.008 0.000 0.994 179 D CA 2.044 56.039 54.000 -0.008 0.000 0.830 179 D CB -0.788 40.003 40.800 -0.016 0.000 0.959 179 D HN 0.435 nan 8.370 nan 0.000 0.452 180 T N 1.071 115.608 114.554 -0.028 0.000 2.759 180 T HA -0.093 4.258 4.350 0.002 0.000 0.269 180 T C 2.025 176.714 174.700 -0.018 0.000 1.042 180 T CA 0.659 62.732 62.100 -0.046 0.000 1.140 180 T CB -0.128 68.686 68.868 -0.091 0.000 0.864 180 T HN 0.163 nan 8.240 nan 0.000 0.455 181 L N 0.938 122.169 121.223 0.012 0.000 2.592 181 L HA 0.196 4.538 4.340 0.002 0.000 0.227 181 L C 2.573 179.529 176.870 0.144 0.000 1.127 181 L CA -0.070 54.835 54.840 0.109 0.000 0.884 181 L CB -0.401 41.699 42.059 0.067 0.000 1.065 181 L HN 0.236 nan 8.230 nan 0.000 0.457 182 S N 0.664 116.414 115.700 0.082 0.000 2.389 182 S HA -0.248 4.223 4.470 0.002 0.000 0.231 182 S C 1.911 176.574 174.600 0.106 0.000 1.052 182 S CA 1.987 60.234 58.200 0.078 0.000 1.053 182 S CB 0.033 63.261 63.200 0.047 0.000 0.886 182 S HN 0.352 nan 8.310 nan 0.000 0.456 183 K N -0.252 120.222 120.400 0.124 0.000 2.399 183 K HA 0.230 4.551 4.320 0.002 0.000 0.204 183 K C -0.333 176.392 176.600 0.209 0.000 1.023 183 K CA -0.144 56.223 56.287 0.133 0.000 1.127 183 K CB 0.363 32.922 32.500 0.098 0.000 0.856 183 K HN 0.640 nan 8.250 nan 0.000 0.514 184 H N 0.829 119.976 119.070 0.127 0.000 2.673 184 H HA 0.474 5.031 4.556 0.002 0.000 0.293 184 H C -1.061 174.406 175.328 0.231 0.000 1.065 184 H CA -0.759 55.388 56.048 0.165 0.000 1.236 184 H CB 0.125 29.998 29.762 0.186 0.000 1.389 184 H HN -0.042 nan 8.280 nan 0.000 0.481 185 N N 6.566 125.225 118.700 -0.068 0.000 2.841 185 N HA 0.212 4.954 4.740 0.002 0.000 0.257 185 N C -2.642 172.814 175.510 -0.090 0.000 1.396 185 N CA -1.360 51.698 53.050 0.013 0.000 0.823 185 N CB 1.088 39.676 38.487 0.168 0.000 1.162 185 N HN 0.500 nan 8.380 nan 0.000 0.503 186 P HA 0.133 nan 4.420 nan 0.000 0.276 186 P C -0.251 177.022 177.300 -0.045 0.000 1.261 186 P CA -0.503 62.450 63.100 -0.244 0.000 0.800 186 P CB 1.087 32.537 31.700 -0.416 0.000 1.066 187 K N 1.559 121.944 120.400 -0.025 0.000 2.491 187 K HA 0.062 4.384 4.320 0.002 0.000 0.279 187 K C -2.067 174.544 176.600 0.017 0.000 1.026 187 K CA -0.970 55.318 56.287 0.002 0.000 1.070 187 K CB -0.573 31.963 32.500 0.061 0.000 0.887 187 K HN 0.261 nan 8.250 nan 0.000 0.481 188 P HA 0.058 nan 4.420 nan 0.000 0.271 188 P C -1.247 176.250 177.300 0.328 0.000 1.220 188 P CA -0.027 63.129 63.100 0.094 0.000 0.768 188 P CB 1.191 32.836 31.700 -0.093 0.000 0.848 189 S N 2.416 118.250 115.700 0.223 0.000 2.503 189 S HA 0.449 4.920 4.470 0.002 0.000 0.301 189 S C -0.197 174.309 174.600 -0.156 0.000 1.087 189 S CA -0.588 57.699 58.200 0.145 0.000 1.042 189 S CB 0.822 64.017 63.200 -0.009 0.000 1.043 189 S HN 0.351 nan 8.310 nan 0.000 0.489 190 I N 3.719 123.941 120.570 -0.579 0.000 2.436 190 I HA 0.250 4.422 4.170 0.002 0.000 0.289 190 I C -0.909 175.023 176.117 -0.307 0.000 1.083 190 I CA -0.031 60.725 61.300 -0.908 0.000 1.372 190 I CB -0.401 36.893 38.000 -1.177 0.000 1.408 190 I HN 0.487 nan 8.210 nan 0.000 0.516 191 L N 7.599 128.634 121.223 -0.313 0.000 2.343 191 L HA 0.299 4.640 4.340 0.002 0.000 0.275 191 L C 1.578 178.456 176.870 0.014 0.000 1.056 191 L CA -0.688 54.095 54.840 -0.095 0.000 0.804 191 L CB 1.179 43.055 42.059 -0.305 0.000 1.203 191 L HN 0.645 nan 8.230 nan 0.000 0.440 192 H N 2.590 121.719 119.070 0.098 0.000 2.353 192 H HA -0.131 4.426 4.556 0.002 0.000 0.300 192 H C 1.386 176.849 175.328 0.225 0.000 1.090 192 H CA 1.754 57.896 56.048 0.158 0.000 1.327 192 H CB 0.532 30.428 29.762 0.223 0.000 1.383 192 H HN 0.905 nan 8.280 nan 0.000 0.508 193 G N 0.728 109.757 108.800 0.381 0.000 2.225 193 G HA2 -0.298 3.664 3.960 0.002 0.000 0.254 193 G HA3 -0.298 3.664 3.960 0.002 0.000 0.254 193 G C 0.545 175.830 174.900 0.640 0.000 0.988 193 G CA 0.605 45.975 45.100 0.450 0.000 0.625 193 G HN 0.582 nan 8.290 nan 0.000 0.527 194 N N -0.547 118.671 118.700 0.864 0.000 2.598 194 N HA 0.275 5.016 4.740 0.002 0.000 0.295 194 N C -0.376 175.765 175.510 1.052 0.000 1.729 194 N CA -0.427 53.189 53.050 0.945 0.000 0.877 194 N CB 0.136 39.101 38.487 0.797 0.000 1.405 194 N HN 0.297 nan 8.380 nan 0.000 0.491 195 L N 2.969 124.699 121.223 0.846 0.000 2.401 195 L HA 0.420 4.761 4.340 0.002 0.000 0.283 195 L C -0.693 176.350 176.870 0.288 0.000 1.151 195 L CA -0.160 54.951 54.840 0.453 0.000 0.942 195 L CB -0.526 41.725 42.059 0.321 0.000 1.283 195 L HN 0.201 nan 8.230 nan 0.000 0.442 196 W N 3.960 125.253 121.300 -0.012 0.000 3.074 196 W HA 0.263 4.924 4.660 0.002 0.000 0.332 196 W C 0.174 176.805 176.519 0.187 0.000 1.253 196 W CA -1.136 56.064 57.345 -0.242 0.000 1.180 196 W CB 0.235 29.210 29.460 -0.808 0.000 1.445 196 W HN 0.197 nan 8.180 nan 0.000 0.573 197 I N 2.192 122.866 120.570 0.172 0.000 2.236 197 I HA -0.302 3.870 4.170 0.002 0.000 0.249 197 I C 2.272 178.182 176.117 -0.345 0.000 1.102 197 I CA 2.146 63.486 61.300 0.068 0.000 1.365 197 I CB -0.358 37.708 38.000 0.110 0.000 1.051 197 I HN 0.581 nan 8.210 nan 0.000 0.420 198 E N -0.140 119.476 120.200 -0.974 0.000 2.265 198 E HA -0.167 4.184 4.350 0.002 0.000 0.196 198 E C 0.885 177.242 176.600 -0.404 0.000 0.996 198 E CA 0.780 56.716 56.400 -0.773 0.000 0.832 198 E CB -0.200 28.886 29.700 -1.023 0.000 0.756 198 E HN 0.556 nan 8.360 nan 0.000 0.491 199 N N -0.116 118.384 118.700 -0.332 0.000 2.268 199 N HA 0.048 4.789 4.740 0.002 0.000 0.204 199 N C -0.577 174.896 175.510 -0.062 0.000 1.124 199 N CA 0.131 53.150 53.050 -0.051 0.000 0.838 199 N CB 0.177 38.766 38.487 0.169 0.000 0.994 199 N HN 0.015 nan 8.380 nan 0.000 0.489 200 C N 0.759 119.979 119.300 -0.134 0.000 2.391 200 C HA 0.635 5.096 4.460 0.002 0.000 0.339 200 C C 0.419 175.294 174.990 -0.193 0.000 1.205 200 C CA -0.804 58.086 59.018 -0.214 0.000 1.937 200 C CB 0.692 28.237 27.740 -0.325 0.000 2.341 200 C HN 0.193 nan 8.230 nan 0.000 0.516 201 I N 1.954 122.401 120.570 -0.206 0.000 2.571 201 I HA 0.235 4.407 4.170 0.002 0.000 0.289 201 I C -0.696 175.320 176.117 -0.168 0.000 1.115 201 I CA -0.314 60.890 61.300 -0.161 0.000 1.045 201 I CB 1.656 39.573 38.000 -0.138 0.000 1.238 201 I HN 0.552 nan 8.210 nan 0.000 0.424 202 Q N 5.403 125.101 119.800 -0.169 0.000 2.293 202 Q HA 0.407 4.748 4.340 0.002 0.000 0.263 202 Q C -1.371 174.568 176.000 -0.102 0.000 1.002 202 Q CA -0.013 55.697 55.803 -0.154 0.000 0.910 202 Q CB 1.109 29.765 28.738 -0.138 0.000 1.185 202 Q HN 0.496 nan 8.270 nan 0.000 0.401 203 V N 5.606 125.490 119.914 -0.050 0.000 2.357 203 V HA 0.291 4.412 4.120 0.002 0.000 0.281 203 V C -0.177 175.912 176.094 -0.009 0.000 1.015 203 V CA -0.614 61.648 62.300 -0.063 0.000 0.827 203 V CB 0.845 32.566 31.823 -0.171 0.000 1.018 203 V HN 1.029 nan 8.190 nan 0.000 0.432 204 D N 3.001 123.382 120.400 -0.031 0.000 3.996 204 D HA -0.280 4.362 4.640 0.002 0.000 0.140 204 D C 0.988 177.276 176.300 -0.020 0.000 0.829 204 D CA 1.875 55.864 54.000 -0.018 0.000 1.111 204 D CB -0.536 40.262 40.800 -0.003 0.000 0.516 204 D HN 0.698 nan 8.370 nan 0.000 0.517 205 D N 1.386 121.781 120.400 -0.009 0.000 2.342 205 D HA 0.181 4.823 4.640 0.002 0.000 0.221 205 D C -0.465 175.807 176.300 -0.046 0.000 1.101 205 D CA 0.353 54.338 54.000 -0.024 0.000 0.837 205 D CB 0.130 40.923 40.800 -0.013 0.000 0.938 205 D HN 0.192 nan 8.370 nan 0.000 0.508 206 K N -0.061 120.315 120.400 -0.039 0.000 2.435 206 K HA 0.399 4.720 4.320 0.002 0.000 0.251 206 K C -0.618 175.897 176.600 -0.142 0.000 0.954 206 K CA -0.962 55.270 56.287 -0.092 0.000 0.820 206 K CB 2.520 34.986 32.500 -0.057 0.000 1.292 206 K HN -0.158 nan 8.250 nan 0.000 0.436 207 I N 2.353 122.711 120.570 -0.353 0.000 2.365 207 I HA 0.294 4.466 4.170 0.002 0.000 0.291 207 I C -0.420 175.426 176.117 -0.451 0.000 1.004 207 I CA -0.249 60.715 61.300 -0.559 0.000 1.311 207 I CB 0.243 37.502 38.000 -1.235 0.000 1.401 207 I HN 0.447 nan 8.210 nan 0.000 0.491 208 F N 4.978 124.686 119.950 -0.403 0.000 2.492 208 F HA 0.536 5.065 4.527 0.002 0.000 0.327 208 F C 0.166 175.815 175.800 -0.251 0.000 1.079 208 F CA -0.672 57.182 58.000 -0.243 0.000 0.967 208 F CB 1.955 40.856 39.000 -0.165 0.000 1.169 208 F HN 0.077 nan 8.300 nan 0.000 0.472 209 V N 3.240 123.180 119.914 0.043 0.000 2.604 209 V HA 0.649 4.770 4.120 0.002 0.000 0.305 209 V C -0.922 175.300 176.094 0.215 0.000 1.043 209 V CA -0.446 61.893 62.300 0.064 0.000 0.888 209 V CB 1.267 33.117 31.823 0.045 0.000 0.995 209 V HN 0.950 nan 8.190 nan 0.000 0.429 210 C N 3.805 123.243 119.300 0.229 0.000 2.803 210 C HA 0.582 5.043 4.460 0.002 0.000 0.389 210 C C 0.347 175.575 174.990 0.398 0.000 1.433 210 C CA -0.925 58.248 59.018 0.257 0.000 1.714 210 C CB 1.333 29.141 27.740 0.112 0.000 2.106 210 C HN 0.949 nan 8.230 nan 0.000 0.480 211 N N 0.551 119.434 118.700 0.305 0.000 2.688 211 N HA -0.120 4.622 4.740 0.002 0.000 0.258 211 N C -2.508 173.195 175.510 0.321 0.000 1.016 211 N CA 0.557 53.800 53.050 0.322 0.000 0.747 211 N CB -1.540 37.157 38.487 0.350 0.000 0.895 211 N HN 0.580 nan 8.380 nan 0.000 0.543 212 P HA 0.230 nan 4.420 nan 0.000 0.270 212 P C -0.262 177.085 177.300 0.078 0.000 1.223 212 P CA -0.069 62.910 63.100 -0.202 0.000 0.785 212 P CB 0.866 32.440 31.700 -0.211 0.000 0.923 213 A N 1.202 124.073 122.820 0.084 0.000 3.045 213 A HA 0.333 4.655 4.320 0.002 0.000 0.244 213 A C 0.329 178.068 177.584 0.258 0.000 0.917 213 A CA -0.406 51.780 52.037 0.249 0.000 1.075 213 A CB -0.691 18.522 19.000 0.354 0.000 1.202 213 A HN 0.520 nan 8.150 nan 0.000 0.486 214 C N 0.673 120.053 119.300 0.133 0.000 2.741 214 C HA 0.484 4.945 4.460 0.002 0.000 0.403 214 C C 0.167 175.282 174.990 0.208 0.000 1.282 214 C CA 0.689 59.757 59.018 0.082 0.000 2.053 214 C CB -1.396 26.326 27.740 -0.031 0.000 2.731 214 C HN 0.956 nan 8.230 nan 0.000 0.680 215 Y N -3.247 116.987 120.300 -0.111 0.000 2.841 215 Y HA 0.422 4.974 4.550 0.002 0.000 0.373 215 Y C -1.870 173.954 175.900 -0.127 0.000 1.170 215 Y CA -2.047 55.986 58.100 -0.112 0.000 1.196 215 Y CB -0.271 38.186 38.460 -0.005 0.000 1.433 215 Y HN 0.673 nan 8.280 nan 0.000 0.479 216 W N 2.323 123.622 121.300 -0.002 0.000 2.342 216 W HA 0.672 5.333 4.660 0.002 0.000 0.310 216 W C 0.453 176.936 176.519 -0.059 0.000 1.128 216 W CA 0.758 58.071 57.345 -0.054 0.000 1.322 216 W CB 1.477 30.980 29.460 0.071 0.000 1.251 216 W HN 0.973 nan 8.180 nan 0.000 0.439 217 G N 1.665 110.397 108.800 -0.114 0.000 2.871 217 G HA2 0.161 4.123 3.960 0.002 0.000 0.282 217 G HA3 0.161 4.123 3.960 0.002 0.000 0.282 217 G C -1.567 172.927 174.900 -0.677 0.000 1.212 217 G CA -0.705 44.177 45.100 -0.364 0.000 0.812 217 G HN 0.094 nan 8.290 nan 0.000 0.547 218 D N 0.441 120.124 120.400 -1.194 0.000 2.317 218 D HA 0.153 4.794 4.640 0.002 0.000 0.252 218 D C 1.972 177.945 176.300 -0.545 0.000 1.174 218 D CA -0.577 52.912 54.000 -0.852 0.000 0.866 218 D CB 1.216 41.508 40.800 -0.848 0.000 1.127 218 D HN 0.508 nan 8.370 nan 0.000 0.467 219 R N 3.210 123.418 120.500 -0.486 0.000 2.185 219 R HA -0.195 4.146 4.340 0.002 0.000 0.247 219 R C 0.980 177.022 176.300 -0.429 0.000 1.159 219 R CA 1.279 56.963 56.100 -0.692 0.000 0.988 219 R CB -0.392 29.442 30.300 -0.777 0.000 0.871 219 R HN 0.486 nan 8.270 nan 0.000 0.458 220 E N 0.611 120.686 120.200 -0.209 0.000 2.265 220 E HA -0.135 4.216 4.350 0.002 0.000 0.196 220 E C 2.018 178.673 176.600 0.090 0.000 0.996 220 E CA 1.276 57.718 56.400 0.071 0.000 0.832 220 E CB -0.142 29.794 29.700 0.392 0.000 0.756 220 E HN 0.441 nan 8.360 nan 0.000 0.491 221 C N 1.164 120.343 119.300 -0.202 0.000 2.425 221 C HA -0.112 4.349 4.460 0.002 0.000 0.277 221 C C 2.200 177.320 174.990 0.218 0.000 1.280 221 C CA 0.391 59.389 59.018 -0.033 0.000 1.744 221 C CB -0.627 27.084 27.740 -0.047 0.000 1.989 221 C HN 0.445 nan 8.230 nan 0.000 0.491 222 D N 1.101 121.584 120.400 0.139 0.000 2.084 222 D HA -0.080 4.561 4.640 0.002 0.000 0.194 222 D C 2.098 178.510 176.300 0.187 0.000 0.990 222 D CA 1.107 55.245 54.000 0.230 0.000 0.826 222 D CB -0.345 40.630 40.800 0.292 0.000 0.971 222 D HN 0.227 nan 8.370 nan 0.000 0.453 223 I N 1.426 122.079 120.570 0.138 0.000 2.163 223 I HA -0.237 3.934 4.170 0.002 0.000 0.243 223 I C 2.513 178.770 176.117 0.232 0.000 1.085 223 I CA 0.858 62.256 61.300 0.163 0.000 1.347 223 I CB -1.528 36.502 38.000 0.049 0.000 1.044 223 I HN -0.112 nan 8.210 nan 0.000 0.408 224 A N 0.736 123.736 122.820 0.301 0.000 1.865 224 A HA -0.281 4.040 4.320 0.002 0.000 0.217 224 A C 2.310 179.977 177.584 0.138 0.000 1.191 224 A CA 1.789 53.980 52.037 0.256 0.000 0.623 224 A CB -1.190 18.014 19.000 0.339 0.000 0.826 224 A HN 0.381 nan 8.150 nan 0.000 0.444 225 F N 2.123 122.023 119.950 -0.083 0.000 2.171 225 F HA -0.148 4.380 4.527 0.002 0.000 0.300 225 F C 2.694 178.322 175.800 -0.286 0.000 1.090 225 F CA 1.589 59.374 58.000 -0.357 0.000 1.293 225 F CB -0.605 37.922 39.000 -0.787 0.000 1.013 225 F HN 0.325 nan 8.300 nan 0.000 0.486 226 S N -0.899 114.608 115.700 -0.322 0.000 2.442 226 S HA -0.148 4.323 4.470 0.002 0.000 0.236 226 S C 1.833 176.139 174.600 -0.490 0.000 1.007 226 S CA 1.071 58.856 58.200 -0.691 0.000 0.965 226 S CB -1.075 61.469 63.200 -1.094 0.000 0.773 226 S HN 0.472 nan 8.310 nan 0.000 0.504 227 S N 0.119 115.675 115.700 -0.239 0.000 2.539 227 S HA 0.306 4.777 4.470 0.002 0.000 0.221 227 S C 1.309 175.778 174.600 -0.219 0.000 0.987 227 S CA -0.134 57.953 58.200 -0.188 0.000 0.929 227 S CB -0.106 62.949 63.200 -0.243 0.000 0.832 227 S HN 0.315 nan 8.310 nan 0.000 0.492 228 L N 1.002 122.032 121.223 -0.322 0.000 1.976 228 L HA 0.259 4.601 4.340 0.002 0.000 0.209 228 L C 0.919 177.445 176.870 -0.574 0.000 1.071 228 L CA 1.791 56.326 54.840 -0.509 0.000 0.746 228 L CB -0.809 40.827 42.059 -0.706 0.000 0.890 228 L HN 0.336 nan 8.230 nan 0.000 0.432 229 F N -0.462 119.418 119.950 -0.116 0.000 2.681 229 F HA 0.261 4.789 4.527 0.002 0.000 0.171 229 F C 0.838 176.661 175.800 0.038 0.000 1.088 229 F CA -0.415 57.582 58.000 -0.006 0.000 0.948 229 F CB -1.056 37.982 39.000 0.063 0.000 2.226 229 F HN -0.154 nan 8.300 nan 0.000 0.648 230 E N 3.990 124.397 120.200 0.344 0.000 2.383 230 E HA 0.059 4.411 4.350 0.002 0.000 0.257 230 E C -2.400 174.285 176.600 0.142 0.000 1.079 230 E CA -1.629 54.887 56.400 0.194 0.000 0.934 230 E CB 0.106 29.912 29.700 0.178 0.000 0.978 230 E HN 0.036 nan 8.360 nan 0.000 0.462 231 P HA 0.116 nan 4.420 nan 0.000 0.276 231 P C -0.493 176.887 177.300 0.134 0.000 1.261 231 P CA -0.430 62.703 63.100 0.055 0.000 0.800 231 P CB 0.475 32.211 31.700 0.060 0.000 1.066 232 F N 0.380 120.308 119.950 -0.037 0.000 2.444 232 F HA 0.232 4.760 4.527 0.002 0.000 0.331 232 F C -1.178 174.472 175.800 -0.251 0.000 1.167 232 F CA -2.386 55.351 58.000 -0.439 0.000 1.262 232 F CB -1.498 37.001 39.000 -0.836 0.000 1.196 232 F HN 0.228 nan 8.300 nan 0.000 0.583 233 P HA 0.020 nan 4.420 nan 0.000 0.271 233 P C 0.553 177.936 177.300 0.138 0.000 1.233 233 P CA 0.042 63.104 63.100 -0.063 0.000 0.789 233 P CB 0.401 32.015 31.700 -0.144 0.000 0.951 234 T N 0.585 115.251 114.554 0.185 0.000 2.737 234 T HA -0.153 4.198 4.350 0.002 0.000 0.269 234 T C 1.606 176.445 174.700 0.231 0.000 1.040 234 T CA 1.976 64.228 62.100 0.253 0.000 1.142 234 T CB -0.840 68.122 68.868 0.156 0.000 0.861 234 T HN 0.628 nan 8.240 nan 0.000 0.456 235 N N 0.955 119.754 118.700 0.164 0.000 2.364 235 N HA -0.115 4.627 4.740 0.002 0.000 0.183 235 N C 1.728 177.332 175.510 0.157 0.000 1.022 235 N CA 0.877 54.015 53.050 0.147 0.000 0.883 235 N CB -0.822 37.743 38.487 0.130 0.000 0.965 235 N HN 0.455 nan 8.380 nan 0.000 0.438 236 F N 1.470 121.422 119.950 0.003 0.000 2.075 236 F HA -0.132 4.397 4.527 0.002 0.000 0.297 236 F C 1.856 177.595 175.800 -0.100 0.000 1.113 236 F CA 1.248 59.204 58.000 -0.073 0.000 1.218 236 F CB -0.413 38.450 39.000 -0.230 0.000 0.984 236 F HN -0.181 nan 8.300 nan 0.000 0.472 237 Y N 0.334 120.789 120.300 0.260 0.000 2.200 237 Y HA -0.215 4.337 4.550 0.002 0.000 0.290 237 Y C 2.628 178.562 175.900 0.058 0.000 1.137 237 Y CA 1.458 59.638 58.100 0.133 0.000 1.163 237 Y CB -1.333 37.238 38.460 0.184 0.000 0.988 237 Y HN 0.215 nan 8.280 nan 0.000 0.518 238 Q N 1.193 121.108 119.800 0.191 0.000 2.002 238 Q HA -0.250 4.091 4.340 0.002 0.000 0.204 238 Q C 2.289 178.316 176.000 0.045 0.000 0.988 238 Q CA 2.112 57.980 55.803 0.109 0.000 0.843 238 Q CB -0.294 28.503 28.738 0.099 0.000 0.908 238 Q HN 0.178 nan 8.270 nan 0.000 0.420 239 R N -0.809 119.694 120.500 0.006 0.000 2.092 239 R HA -0.122 4.220 4.340 0.002 0.000 0.231 239 R C 2.170 178.423 176.300 -0.079 0.000 1.119 239 R CA 1.687 57.765 56.100 -0.036 0.000 0.970 239 R CB -1.204 29.076 30.300 -0.032 0.000 0.864 239 R HN 0.561 nan 8.270 nan 0.000 0.440 240 Y N 0.614 120.746 120.300 -0.281 0.000 2.145 240 Y HA -0.199 4.353 4.550 0.002 0.000 0.286 240 Y C 1.979 177.813 175.900 -0.110 0.000 1.145 240 Y CA 2.306 60.236 58.100 -0.282 0.000 1.148 240 Y CB -0.598 37.570 38.460 -0.487 0.000 0.981 240 Y HN 0.259 nan 8.280 nan 0.000 0.507 241 N N 0.387 119.092 118.700 0.009 0.000 2.289 241 N HA -0.203 4.539 4.740 0.002 0.000 0.184 241 N C 1.822 177.288 175.510 -0.073 0.000 1.016 241 N CA 1.443 54.471 53.050 -0.036 0.000 0.872 241 N CB -0.300 38.217 38.487 0.049 0.000 0.973 241 N HN 0.641 nan 8.380 nan 0.000 0.433 242 E N -0.382 119.780 120.200 -0.063 0.000 2.107 242 E HA -0.075 4.276 4.350 0.002 0.000 0.191 242 E C 1.703 178.254 176.600 -0.082 0.000 0.982 242 E CA 0.839 57.207 56.400 -0.053 0.000 0.809 242 E CB 0.015 29.695 29.700 -0.034 0.000 0.756 242 E HN 0.452 nan 8.360 nan 0.000 0.459 243 I N -0.385 120.106 120.570 -0.132 0.000 2.277 243 I HA -0.148 4.023 4.170 0.002 0.000 0.243 243 I C 0.742 176.774 176.117 -0.141 0.000 1.094 243 I CA 0.583 61.796 61.300 -0.145 0.000 1.393 243 I CB 0.251 38.149 38.000 -0.170 0.000 1.078 243 I HN 0.112 nan 8.210 nan 0.000 0.417 244 Y N 3.215 123.269 120.300 -0.410 0.000 2.658 244 Y HA 0.396 4.947 4.550 0.002 0.000 0.362 244 Y C -2.486 173.214 175.900 -0.334 0.000 1.017 244 Y CA -4.173 53.693 58.100 -0.390 0.000 1.134 244 Y CB -0.158 37.980 38.460 -0.535 0.000 1.144 244 Y HN -0.059 nan 8.280 nan 0.000 0.655 245 P HA -0.040 nan 4.420 nan 0.000 0.260 245 P C 0.041 177.299 177.300 -0.070 0.000 1.172 245 P CA 0.537 63.616 63.100 -0.034 0.000 0.760 245 P CB 0.872 32.574 31.700 0.004 0.000 0.773 246 L N 2.974 124.138 121.223 -0.099 0.000 2.490 246 L HA 0.026 4.367 4.340 0.002 0.000 0.274 246 L C 1.445 178.287 176.870 -0.046 0.000 1.201 246 L CA 0.344 55.106 54.840 -0.131 0.000 0.869 246 L CB -0.106 41.799 42.059 -0.257 0.000 1.123 246 L HN 0.368 nan 8.230 nan 0.000 0.484 247 E N 1.226 121.418 120.200 -0.013 0.000 2.345 247 E HA 0.284 4.635 4.350 0.002 0.000 0.259 247 E C 0.109 176.742 176.600 0.056 0.000 1.117 247 E CA -0.367 56.056 56.400 0.038 0.000 0.913 247 E CB 0.527 30.272 29.700 0.075 0.000 1.057 247 E HN 0.649 nan 8.360 nan 0.000 0.432 248 E N 0.123 120.352 120.200 0.048 0.000 2.452 248 E HA 0.281 4.632 4.350 0.002 0.000 0.261 248 E C 0.960 177.568 176.600 0.013 0.000 0.987 248 E CA 0.382 56.804 56.400 0.037 0.000 0.926 248 E CB -0.027 29.690 29.700 0.030 0.000 0.934 248 E HN 0.785 nan 8.360 nan 0.000 0.452 249 G N 0.232 109.033 108.800 0.002 0.000 2.195 249 G HA2 -0.317 3.645 3.960 0.002 0.000 0.224 249 G HA3 -0.317 3.645 3.960 0.002 0.000 0.224 249 G C 1.106 175.967 174.900 -0.066 0.000 0.990 249 G CA 0.985 46.048 45.100 -0.061 0.000 0.639 249 G HN 1.283 nan 8.290 nan 0.000 0.514 250 Y N 1.330 121.572 120.300 -0.097 0.000 2.069 250 Y HA -0.132 4.419 4.550 0.002 0.000 0.278 250 Y C 2.598 178.449 175.900 -0.083 0.000 1.175 250 Y CA 2.572 60.630 58.100 -0.071 0.000 1.134 250 Y CB -0.461 37.988 38.460 -0.018 0.000 0.965 250 Y HN 0.323 nan 8.280 nan 0.000 0.498 251 L N -0.062 120.989 121.223 -0.288 0.000 2.141 251 L HA -0.189 4.152 4.340 0.002 0.000 0.209 251 L C 2.590 179.264 176.870 -0.327 0.000 1.094 251 L CA 1.790 56.404 54.840 -0.376 0.000 0.763 251 L CB -0.534 41.425 42.059 -0.168 0.000 0.908 251 L HN 0.358 nan 8.230 nan 0.000 0.437 252 E N 0.358 120.406 120.200 -0.254 0.000 2.072 252 E HA -0.186 4.166 4.350 0.002 0.000 0.190 252 E C 2.336 178.741 176.600 -0.324 0.000 0.982 252 E CA 0.761 57.022 56.400 -0.231 0.000 0.803 252 E CB 0.165 29.762 29.700 -0.171 0.000 0.755 252 E HN 0.375 nan 8.360 nan 0.000 0.453 253 R N 0.637 120.891 120.500 -0.411 0.000 2.092 253 R HA -0.109 4.232 4.340 0.002 0.000 0.231 253 R C 2.549 178.401 176.300 -0.747 0.000 1.119 253 R CA 1.273 56.978 56.100 -0.659 0.000 0.970 253 R CB -0.279 29.625 30.300 -0.659 0.000 0.864 253 R HN 0.106 nan 8.270 nan 0.000 0.440 254 K N 1.583 121.639 120.400 -0.573 0.000 2.089 254 K HA -0.200 4.121 4.320 0.002 0.000 0.210 254 K C 1.946 178.403 176.600 -0.239 0.000 1.048 254 K CA 1.510 57.542 56.287 -0.424 0.000 0.926 254 K CB -0.189 31.917 32.500 -0.657 0.000 0.714 254 K HN 0.161 nan 8.250 nan 0.000 0.448 255 L N 1.251 122.319 121.223 -0.259 0.000 2.046 255 L HA -0.168 4.173 4.340 0.002 0.000 0.208 255 L C 2.603 179.412 176.870 -0.101 0.000 1.077 255 L CA 1.457 56.203 54.840 -0.156 0.000 0.747 255 L CB -0.687 41.282 42.059 -0.149 0.000 0.896 255 L HN 0.376 nan 8.230 nan 0.000 0.432 256 I N -4.256 116.210 120.570 -0.173 0.000 2.500 256 I HA -0.218 3.954 4.170 0.002 0.000 0.252 256 I C 2.432 178.647 176.117 0.163 0.000 1.142 256 I CA 1.118 62.388 61.300 -0.050 0.000 1.451 256 I CB -0.629 37.305 38.000 -0.110 0.000 1.093 256 I HN 0.036 nan 8.210 nan 0.000 0.430 257 Y N 2.054 122.369 120.300 0.025 0.000 2.163 257 Y HA -0.137 4.414 4.550 0.002 0.000 0.288 257 Y C 2.855 178.955 175.900 0.333 0.000 1.136 257 Y CA 1.133 59.315 58.100 0.136 0.000 1.147 257 Y CB -1.195 37.297 38.460 0.053 0.000 0.987 257 Y HN 0.285 nan 8.280 nan 0.000 0.509 258 Q N -0.628 119.373 119.800 0.335 0.000 2.124 258 Q HA -0.183 4.159 4.340 0.002 0.000 0.202 258 Q C 2.280 178.395 176.000 0.192 0.000 0.977 258 Q CA 1.306 57.262 55.803 0.255 0.000 0.850 258 Q CB -0.495 28.273 28.738 0.050 0.000 0.901 258 Q HN 0.377 nan 8.270 nan 0.000 0.429 259 L N 0.106 121.412 121.223 0.138 0.000 2.081 259 L HA -0.243 4.098 4.340 0.002 0.000 0.212 259 L C 2.118 179.029 176.870 0.068 0.000 1.080 259 L CA 1.795 56.672 54.840 0.061 0.000 0.754 259 L CB -0.742 41.341 42.059 0.039 0.000 0.893 259 L HN 0.234 nan 8.230 nan 0.000 0.433 260 Y N -0.788 119.526 120.300 0.024 0.000 2.097 260 Y HA -0.323 4.229 4.550 0.002 0.000 0.282 260 Y C 2.250 178.004 175.900 -0.243 0.000 1.152 260 Y CA 2.130 60.130 58.100 -0.167 0.000 1.136 260 Y CB -0.784 37.549 38.460 -0.212 0.000 0.975 260 Y HN 0.309 nan 8.280 nan 0.000 0.498 261 Y N -0.330 119.870 120.300 -0.166 0.000 2.200 261 Y HA -0.209 4.343 4.550 0.002 0.000 0.290 261 Y C 2.508 178.328 175.900 -0.132 0.000 1.137 261 Y CA 1.541 59.450 58.100 -0.318 0.000 1.163 261 Y CB -0.742 37.432 38.460 -0.477 0.000 0.988 261 Y HN 0.110 nan 8.280 nan 0.000 0.518 262 L N -0.692 120.554 121.223 0.038 0.000 2.042 262 L HA -0.257 4.084 4.340 0.002 0.000 0.210 262 L C 2.212 179.112 176.870 0.050 0.000 1.076 262 L CA 1.200 56.090 54.840 0.084 0.000 0.749 262 L CB -0.638 41.447 42.059 0.045 0.000 0.893 262 L HN 0.288 nan 8.230 nan 0.000 0.432 263 L N -0.499 120.672 121.223 -0.086 0.000 2.046 263 L HA -0.259 4.082 4.340 0.002 0.000 0.208 263 L C 2.503 179.346 176.870 -0.044 0.000 1.077 263 L CA 1.432 56.206 54.840 -0.108 0.000 0.747 263 L CB -0.740 41.215 42.059 -0.173 0.000 0.896 263 L HN 0.427 nan 8.230 nan 0.000 0.432 264 N N 0.230 118.841 118.700 -0.148 0.000 2.058 264 N HA -0.220 4.522 4.740 0.002 0.000 0.191 264 N C 2.045 177.577 175.510 0.035 0.000 1.037 264 N CA 1.635 54.615 53.050 -0.117 0.000 0.848 264 N CB -0.053 38.276 38.487 -0.264 0.000 1.021 264 N HN 0.107 nan 8.380 nan 0.000 0.422 265 F N 1.632 121.502 119.950 -0.134 0.000 2.126 265 F HA -0.077 4.451 4.527 0.002 0.000 0.299 265 F C 2.916 178.624 175.800 -0.153 0.000 1.096 265 F CA 0.870 58.735 58.000 -0.225 0.000 1.255 265 F CB -0.778 37.968 39.000 -0.423 0.000 0.997 265 F HN 0.029 nan 8.300 nan 0.000 0.479 266 S N -0.992 114.835 115.700 0.212 0.000 2.359 266 S HA -0.275 4.197 4.470 0.002 0.000 0.224 266 S C 1.881 176.655 174.600 0.290 0.000 1.035 266 S CA 1.472 59.865 58.200 0.321 0.000 1.018 266 S CB -0.801 62.617 63.200 0.363 0.000 0.876 266 S HN 0.493 nan 8.310 nan 0.000 0.448 267 Y N 2.414 122.761 120.300 0.079 0.000 2.145 267 Y HA -0.152 4.400 4.550 0.002 0.000 0.286 267 Y C 2.304 178.225 175.900 0.035 0.000 1.145 267 Y CA 1.605 59.731 58.100 0.044 0.000 1.148 267 Y CB -0.284 38.134 38.460 -0.069 0.000 0.981 267 Y HN 0.068 nan 8.280 nan 0.000 0.507 268 R N -1.571 118.778 120.500 -0.251 0.000 2.115 268 R HA -0.134 4.207 4.340 0.002 0.000 0.230 268 R C 0.419 176.291 176.300 -0.713 0.000 1.111 268 R CA 1.631 57.324 56.100 -0.679 0.000 0.976 268 R CB -0.204 29.402 30.300 -1.157 0.000 0.870 268 R HN 0.409 nan 8.270 nan 0.000 0.445 269 Y N -1.462 118.814 120.300 -0.041 0.000 2.707 269 Y HA 0.102 4.653 4.550 0.002 0.000 0.249 269 Y C 0.839 176.780 175.900 0.069 0.000 1.166 269 Y CA -1.645 56.449 58.100 -0.009 0.000 1.184 269 Y CB -0.462 38.043 38.460 0.076 0.000 1.240 269 Y HN 0.088 nan 8.280 nan 0.000 0.547 270 Y N 0.620 121.012 120.300 0.154 0.000 2.207 270 Y HA -0.269 4.282 4.550 0.002 0.000 0.287 270 Y C 1.714 177.684 175.900 0.116 0.000 1.156 270 Y CA 1.707 59.896 58.100 0.149 0.000 1.182 270 Y CB -1.038 37.467 38.460 0.076 0.000 0.979 270 Y HN 0.205 nan 8.280 nan 0.000 0.521 271 N N 0.099 118.388 118.700 -0.686 0.000 2.331 271 N HA -0.099 4.643 4.740 0.002 0.000 0.180 271 N C 1.221 176.663 175.510 -0.113 0.000 1.019 271 N CA 1.434 54.234 53.050 -0.416 0.000 0.881 271 N CB -0.297 37.853 38.487 -0.561 0.000 0.972 271 N HN 0.261 nan 8.380 nan 0.000 0.435 272 K N -0.544 119.843 120.400 -0.022 0.000 2.167 272 K HA 0.261 4.583 4.320 0.002 0.000 0.214 272 K C 2.735 179.379 176.600 0.074 0.000 1.024 272 K CA 1.366 57.681 56.287 0.046 0.000 0.951 272 K CB -1.087 31.460 32.500 0.079 0.000 0.907 272 K HN 0.466 nan 8.250 nan 0.000 0.459 273 K N 0.022 120.509 120.400 0.145 0.000 1.991 273 K HA -0.006 4.315 4.320 0.002 0.000 0.207 273 K C 2.196 178.829 176.600 0.054 0.000 1.045 273 K CA 3.481 59.814 56.287 0.078 0.000 0.937 273 K CB -1.290 31.251 32.500 0.068 0.000 0.720 273 K HN 0.679 nan 8.250 nan 0.000 0.438 274 Q N -2.062 117.829 119.800 0.153 0.000 2.907 274 Q HA -0.310 4.031 4.340 0.002 0.000 0.164 274 Q C 2.230 178.289 176.000 0.098 0.000 1.087 274 Q CA 2.998 58.885 55.803 0.140 0.000 1.124 274 Q CB -3.136 25.657 28.738 0.091 0.000 0.996 274 Q HN 1.721 nan 8.270 nan 0.000 1.040 275 S N -0.939 114.744 115.700 -0.028 0.000 2.453 275 S HA 0.004 4.476 4.470 0.002 0.000 0.231 275 S C 1.697 176.302 174.600 0.009 0.000 1.005 275 S CA 1.486 59.652 58.200 -0.057 0.000 0.949 275 S CB -0.485 62.621 63.200 -0.157 0.000 0.774 275 S HN 0.900 nan 8.310 nan 0.000 0.510 276 Y N 1.949 122.371 120.300 0.203 0.000 2.200 276 Y HA 0.003 4.555 4.550 0.002 0.000 0.290 276 Y C 2.760 178.796 175.900 0.227 0.000 1.137 276 Y CA 0.565 58.815 58.100 0.251 0.000 1.163 276 Y CB -1.008 37.653 38.460 0.336 0.000 0.988 276 Y HN 0.122 nan 8.280 nan 0.000 0.518 277 V N -0.907 119.247 119.914 0.401 0.000 2.261 277 V HA -0.301 3.820 4.120 0.002 0.000 0.246 277 V C 2.327 178.609 176.094 0.314 0.000 1.047 277 V CA 2.163 64.707 62.300 0.408 0.000 1.015 277 V CB -1.001 31.037 31.823 0.360 0.000 0.642 277 V HN 0.348 nan 8.190 nan 0.000 0.446 278 S N 0.008 115.837 115.700 0.216 0.000 2.365 278 S HA -0.183 4.288 4.470 0.002 0.000 0.225 278 S C 1.914 176.590 174.600 0.126 0.000 1.039 278 S CA 1.735 60.027 58.200 0.152 0.000 1.033 278 S CB -0.432 62.829 63.200 0.103 0.000 0.887 278 S HN 0.450 nan 8.310 nan 0.000 0.447 279 L N 0.859 122.157 121.223 0.124 0.000 2.083 279 L HA -0.126 4.216 4.340 0.002 0.000 0.209 279 L C 2.673 179.576 176.870 0.054 0.000 1.083 279 L CA 1.230 56.124 54.840 0.090 0.000 0.752 279 L CB -1.089 41.040 42.059 0.116 0.000 0.899 279 L HN 0.341 nan 8.230 nan 0.000 0.433 280 T N -1.392 113.190 114.554 0.046 0.000 2.708 280 T HA -0.270 4.082 4.350 0.002 0.000 0.266 280 T C 1.781 176.405 174.700 -0.128 0.000 1.037 280 T CA 1.437 63.457 62.100 -0.133 0.000 1.146 280 T CB -0.182 68.439 68.868 -0.411 0.000 0.865 280 T HN 0.180 nan 8.240 nan 0.000 0.435 281 Q N 1.495 121.332 119.800 0.060 0.000 2.061 281 Q HA -0.129 4.213 4.340 0.002 0.000 0.204 281 Q C 2.434 178.493 176.000 0.100 0.000 0.984 281 Q CA 1.712 57.625 55.803 0.184 0.000 0.846 281 Q CB -0.331 28.582 28.738 0.292 0.000 0.902 281 Q HN 0.309 nan 8.270 nan 0.000 0.421 282 K N -0.205 120.242 120.400 0.078 0.000 2.032 282 K HA -0.132 4.190 4.320 0.002 0.000 0.209 282 K C 2.068 178.686 176.600 0.031 0.000 1.048 282 K CA 1.163 57.484 56.287 0.058 0.000 0.927 282 K CB -1.117 31.410 32.500 0.045 0.000 0.712 282 K HN 0.394 nan 8.250 nan 0.000 0.441 283 L N 0.651 121.875 121.223 0.000 0.000 2.083 283 L HA 0.045 4.386 4.340 0.002 0.000 0.209 283 L C 2.030 178.879 176.870 -0.036 0.000 1.083 283 L CA 1.531 56.355 54.840 -0.027 0.000 0.752 283 L CB -0.400 41.630 42.059 -0.049 0.000 0.899 283 L HN 0.235 nan 8.230 nan 0.000 0.433 284 I N -0.627 119.919 120.570 -0.040 0.000 2.252 284 I HA -0.271 3.901 4.170 0.002 0.000 0.245 284 I C 1.948 178.041 176.117 -0.040 0.000 1.102 284 I CA 0.878 62.150 61.300 -0.046 0.000 1.385 284 I CB -0.376 37.602 38.000 -0.037 0.000 1.064 284 I HN 0.350 nan 8.210 nan 0.000 0.414 285 N N 0.665 119.379 118.700 0.024 0.000 2.120 285 N HA -0.262 4.480 4.740 0.002 0.000 0.188 285 N C 1.727 177.285 175.510 0.080 0.000 1.024 285 N CA 1.171 54.281 53.050 0.100 0.000 0.852 285 N CB -0.449 38.193 38.487 0.258 0.000 1.003 285 N HN 0.442 nan 8.380 nan 0.000 0.424 286 Q N 0.444 120.270 119.800 0.043 0.000 2.084 286 Q HA -0.045 4.296 4.340 0.002 0.000 0.202 286 Q C 1.926 177.918 176.000 -0.014 0.000 0.978 286 Q CA 1.136 56.952 55.803 0.021 0.000 0.844 286 Q CB -0.076 28.661 28.738 -0.002 0.000 0.898 286 Q HN 0.368 nan 8.270 nan 0.000 0.426 287 I N 0.333 120.877 120.570 -0.044 0.000 2.394 287 I HA -0.239 3.932 4.170 0.002 0.000 0.251 287 I C 2.241 178.310 176.117 -0.080 0.000 1.136 287 I CA 0.646 61.909 61.300 -0.062 0.000 1.425 287 I CB -0.015 37.944 38.000 -0.068 0.000 1.079 287 I HN 0.321 nan 8.210 nan 0.000 0.425 288 L N -0.576 120.568 121.223 -0.130 0.000 2.189 288 L HA -0.078 4.263 4.340 0.002 0.000 0.199 288 L C 2.457 179.198 176.870 -0.215 0.000 1.074 288 L CA 1.192 55.904 54.840 -0.214 0.000 0.783 288 L CB -0.200 41.654 42.059 -0.341 0.000 0.955 288 L HN 0.186 nan 8.230 nan 0.000 0.460 289 H N 0.062 119.128 119.070 -0.006 0.000 2.306 289 H HA 0.075 4.632 4.556 0.002 0.000 0.307 289 H C 1.280 176.602 175.328 -0.010 0.000 1.061 289 H CA 1.117 57.162 56.048 -0.006 0.000 1.359 289 H CB -0.186 29.575 29.762 -0.002 0.000 1.407 289 H HN 0.214 nan 8.280 nan 0.000 0.517 290 K N 0.000 120.466 120.400 0.110 0.000 2.780 290 K HA 0.000 4.321 4.320 0.002 0.000 0.191 290 K CA 0.000 56.316 56.287 0.048 0.000 0.838 290 K CB 0.000 32.522 32.500 0.036 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543