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 1aqd_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.532 176.600 -0.113 0.000 1.382 3 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 3 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 4 E N 1.782 121.904 120.200 -0.130 0.000 2.065 4 E HA 0.115 4.475 4.350 0.016 0.000 0.191 4 E C 0.242 176.433 176.600 -0.682 0.000 0.960 4 E CA 0.432 56.641 56.400 -0.318 0.000 0.824 4 E CB 0.436 30.066 29.700 -0.117 0.000 0.793 4 E HN 0.434 nan 8.360 nan 0.000 0.459 5 H N -1.124 117.947 119.070 0.001 0.000 2.941 5 H HA 0.534 5.100 4.556 0.016 0.000 0.344 5 H C -1.017 174.274 175.328 -0.062 0.000 1.235 5 H CA -0.767 55.242 56.048 -0.064 0.000 1.149 5 H CB 2.106 31.934 29.762 0.110 0.000 1.885 5 H HN -0.143 nan 8.280 nan 0.000 0.558 6 V N 2.278 122.179 119.914 -0.022 0.000 2.752 6 V HA 0.265 4.395 4.120 0.016 0.000 0.302 6 V C -0.375 175.734 176.094 0.025 0.000 1.133 6 V CA -0.535 61.766 62.300 0.003 0.000 0.919 6 V CB 2.170 33.961 31.823 -0.054 0.000 1.026 6 V HN 0.478 nan 8.190 nan 0.000 0.429 7 I N 5.456 126.111 120.570 0.143 0.000 2.377 7 I HA 0.564 4.743 4.170 0.016 0.000 0.293 7 I C -0.692 175.491 176.117 0.111 0.000 0.987 7 I CA -0.509 60.925 61.300 0.223 0.000 1.185 7 I CB 1.787 39.984 38.000 0.328 0.000 1.341 7 I HN 0.410 nan 8.210 nan 0.000 0.455 8 I N 5.740 126.330 120.570 0.033 0.000 2.447 8 I HA 0.242 4.422 4.170 0.016 0.000 0.287 8 I C -0.345 175.536 176.117 -0.394 0.000 1.023 8 I CA -0.529 60.700 61.300 -0.119 0.000 1.083 8 I CB 1.929 39.866 38.000 -0.105 0.000 1.245 8 I HN 0.598 nan 8.210 nan 0.000 0.434 9 Q N 5.854 125.307 119.800 -0.578 0.000 2.322 9 Q HA 0.665 5.015 4.340 0.016 0.000 0.256 9 Q C -1.088 174.511 176.000 -0.668 0.000 0.960 9 Q CA -0.504 54.612 55.803 -1.144 0.000 0.934 9 Q CB 1.439 29.558 28.738 -1.031 0.000 1.200 9 Q HN 0.787 nan 8.270 nan 0.000 0.435 10 A N 4.879 127.289 122.820 -0.682 0.000 2.356 10 A HA 0.626 4.956 4.320 0.016 0.000 0.310 10 A C -1.233 176.143 177.584 -0.346 0.000 1.075 10 A CA -0.663 51.159 52.037 -0.359 0.000 0.746 10 A CB 1.145 20.029 19.000 -0.193 0.000 1.221 10 A HN 0.853 nan 8.150 nan 0.000 0.443 11 E N 0.891 121.000 120.200 -0.152 0.000 2.393 11 E HA 0.757 5.117 4.350 0.016 0.000 0.273 11 E C -1.368 175.318 176.600 0.143 0.000 0.918 11 E CA -0.699 55.661 56.400 -0.067 0.000 0.773 11 E CB 2.410 32.109 29.700 -0.002 0.000 1.275 11 E HN 0.758 nan 8.360 nan 0.000 0.451 12 F N -0.774 119.242 119.950 0.110 0.000 2.654 12 F HA 0.659 5.195 4.527 0.016 0.000 0.308 12 F C -2.139 173.750 175.800 0.149 0.000 1.108 12 F CA -1.226 56.845 58.000 0.118 0.000 0.957 12 F CB 1.210 40.275 39.000 0.109 0.000 1.309 12 F HN 0.490 nan 8.300 nan 0.000 0.446 13 Y N 3.036 123.589 120.300 0.422 0.000 2.386 13 Y HA 0.731 5.291 4.550 0.017 0.000 0.334 13 Y C -1.951 174.105 175.900 0.261 0.000 1.002 13 Y CA -1.231 57.044 58.100 0.292 0.000 1.068 13 Y CB 1.965 40.509 38.460 0.141 0.000 1.203 13 Y HN 0.955 nan 8.280 nan 0.000 0.443 14 L N 6.306 127.353 121.223 -0.293 0.000 2.365 14 L HA 0.650 5.000 4.340 0.016 0.000 0.273 14 L C -1.636 175.127 176.870 -0.178 0.000 1.000 14 L CA -0.275 54.472 54.840 -0.156 0.000 0.819 14 L CB 1.503 43.459 42.059 -0.171 0.000 1.284 14 L HN 0.647 nan 8.230 nan 0.000 0.418 15 N N 4.090 122.775 118.700 -0.026 0.000 2.362 15 N HA 0.575 5.325 4.740 0.016 0.000 0.299 15 N C -2.143 173.361 175.510 -0.010 0.000 1.170 15 N CA -1.210 51.849 53.050 0.016 0.000 0.825 15 N CB 1.929 40.464 38.487 0.081 0.000 1.299 15 N HN 0.515 nan 8.380 nan 0.000 0.502 16 P HA 0.107 nan 4.420 nan 0.000 0.245 16 P C -0.384 176.927 177.300 0.018 0.000 1.212 16 P CA 0.468 63.573 63.100 0.009 0.000 0.774 16 P CB 0.412 32.103 31.700 -0.015 0.000 0.999 17 D N 0.935 121.340 120.400 0.009 0.000 2.178 17 D HA -0.145 4.504 4.640 0.016 0.000 0.201 17 D C 0.489 176.783 176.300 -0.011 0.000 0.980 17 D CA 0.805 54.818 54.000 0.021 0.000 0.842 17 D CB -0.373 40.452 40.800 0.042 0.000 0.948 17 D HN 0.211 nan 8.370 nan 0.000 0.472 18 Q N -0.734 119.014 119.800 -0.087 0.000 2.470 18 Q HA -0.138 4.212 4.340 0.016 0.000 0.294 18 Q C -0.954 174.913 176.000 -0.222 0.000 1.356 18 Q CA 0.130 55.873 55.803 -0.099 0.000 0.805 18 Q CB -2.216 26.610 28.738 0.147 0.000 1.157 18 Q HN 0.184 nan 8.270 nan 0.000 0.431 19 S N -0.247 115.219 115.700 -0.390 0.000 2.475 19 S HA 0.825 5.305 4.470 0.016 0.000 0.298 19 S C 0.382 174.798 174.600 -0.307 0.000 1.119 19 S CA -0.147 57.946 58.200 -0.177 0.000 1.085 19 S CB 2.030 65.227 63.200 -0.004 0.000 1.028 19 S HN 0.469 nan 8.310 nan 0.000 0.489 20 G N 0.731 109.431 108.800 -0.166 0.000 2.658 20 G HA2 0.718 4.688 3.960 0.016 0.000 0.292 20 G HA3 0.718 4.688 3.960 0.016 0.000 0.292 20 G C -1.619 172.997 174.900 -0.473 0.000 1.320 20 G CA -0.603 44.379 45.100 -0.196 0.000 0.933 20 G HN 0.609 nan 8.290 nan 0.000 0.476 21 E N -0.791 119.015 120.200 -0.657 0.000 2.354 21 E HA 0.523 4.882 4.350 0.016 0.000 0.283 21 E C -2.304 174.181 176.600 -0.191 0.000 0.938 21 E CA -0.731 55.345 56.400 -0.540 0.000 0.777 21 E CB 2.430 31.506 29.700 -1.040 0.000 1.222 21 E HN 0.318 nan 8.360 nan 0.000 0.423 22 F N 5.604 125.468 119.950 -0.144 0.000 2.562 22 F HA 0.621 5.157 4.527 0.016 0.000 0.319 22 F C -1.386 174.345 175.800 -0.115 0.000 1.154 22 F CA -0.442 57.503 58.000 -0.093 0.000 0.931 22 F CB 1.373 40.379 39.000 0.010 0.000 1.198 22 F HN 0.571 nan 8.300 nan 0.000 0.444 23 M N 4.534 123.732 119.600 -0.670 0.000 2.732 23 M HA 0.645 5.134 4.480 0.016 0.000 0.272 23 M C -2.413 173.361 176.300 -0.877 0.000 1.203 23 M CA -0.709 54.247 55.300 -0.573 0.000 0.841 23 M CB 1.648 34.113 32.600 -0.226 0.000 1.685 23 M HN 0.278 nan 8.290 nan 0.000 0.492 24 F N 0.579 120.043 119.950 -0.810 0.000 2.522 24 F HA 0.740 5.277 4.527 0.016 0.000 0.324 24 F C -0.599 175.047 175.800 -0.256 0.000 1.077 24 F CA -0.108 57.563 58.000 -0.548 0.000 0.944 24 F CB 1.701 40.332 39.000 -0.615 0.000 1.175 24 F HN 0.722 nan 8.300 nan 0.000 0.468 25 D N 2.774 123.187 120.400 0.022 0.000 2.788 25 D HA 0.177 4.827 4.640 0.016 0.000 0.247 25 D C -1.869 174.535 176.300 0.173 0.000 1.236 25 D CA -0.244 53.801 54.000 0.075 0.000 0.898 25 D CB 1.528 42.318 40.800 -0.017 0.000 1.401 25 D HN 0.326 nan 8.370 nan 0.000 0.549 26 F N 3.851 123.847 119.950 0.075 0.000 2.375 26 F HA 0.253 4.789 4.527 0.016 0.000 0.361 26 F C 0.206 176.055 175.800 0.081 0.000 1.117 26 F CA -0.632 57.414 58.000 0.077 0.000 1.037 26 F CB 0.614 39.645 39.000 0.053 0.000 1.192 26 F HN 0.275 nan 8.300 nan 0.000 0.452 27 D N 4.530 124.589 120.400 -0.569 0.000 2.792 27 D HA -0.201 4.449 4.640 0.016 0.000 0.231 27 D C 1.208 177.417 176.300 -0.152 0.000 1.160 27 D CA 1.854 55.600 54.000 -0.423 0.000 0.697 27 D CB -1.141 39.288 40.800 -0.619 0.000 1.070 27 D HN 1.187 nan 8.370 nan 0.000 0.426 28 G N -1.155 107.607 108.800 -0.062 0.000 2.218 28 G HA2 -0.220 3.750 3.960 0.016 0.000 0.216 28 G HA3 -0.220 3.750 3.960 0.016 0.000 0.216 28 G C -0.261 174.679 174.900 0.068 0.000 0.994 28 G CA 0.092 45.200 45.100 0.014 0.000 0.637 28 G HN 0.421 nan 8.290 nan 0.000 0.505 29 D N 0.902 121.357 120.400 0.091 0.000 2.256 29 D HA 0.356 5.006 4.640 0.016 0.000 0.246 29 D C -0.196 176.215 176.300 0.184 0.000 1.042 29 D CA -0.409 53.676 54.000 0.142 0.000 0.841 29 D CB 1.734 42.644 40.800 0.183 0.000 1.223 29 D HN 0.361 nan 8.370 nan 0.000 0.470 30 E N 2.549 122.852 120.200 0.172 0.000 2.351 30 E HA 0.035 4.395 4.350 0.016 0.000 0.266 30 E C 0.759 177.523 176.600 0.274 0.000 1.031 30 E CA -0.166 56.335 56.400 0.169 0.000 0.911 30 E CB 0.707 30.500 29.700 0.154 0.000 0.986 30 E HN 0.452 nan 8.360 nan 0.000 0.446 31 I N 5.101 125.816 120.570 0.242 0.000 2.296 31 I HA -0.020 4.160 4.170 0.016 0.000 0.242 31 I C 0.575 176.966 176.117 0.457 0.000 1.087 31 I CA 0.740 62.276 61.300 0.393 0.000 1.393 31 I CB -0.009 38.172 38.000 0.301 0.000 1.093 31 I HN 0.474 nan 8.210 nan 0.000 0.421 32 F N -0.400 119.592 119.950 0.070 0.000 2.807 32 F HA 0.482 5.019 4.527 0.016 0.000 0.316 32 F C -1.001 174.776 175.800 -0.038 0.000 1.162 32 F CA -1.236 56.661 58.000 -0.171 0.000 0.910 32 F CB 0.833 39.294 39.000 -0.898 0.000 1.314 32 F HN -0.016 nan 8.300 nan 0.000 0.454 33 H N -0.486 118.581 119.070 -0.005 0.000 2.980 33 H HA 0.758 5.323 4.556 0.016 0.000 0.367 33 H C -2.084 173.368 175.328 0.206 0.000 1.206 33 H CA -1.165 54.894 56.048 0.018 0.000 1.126 33 H CB 1.515 31.283 29.762 0.011 0.000 1.838 33 H HN 0.705 nan 8.280 nan 0.000 0.552 34 V N 2.228 122.328 119.914 0.310 0.000 2.383 34 V HA 0.018 4.147 4.120 0.016 0.000 0.275 34 V C 0.368 176.607 176.094 0.242 0.000 1.036 34 V CA -0.444 61.987 62.300 0.217 0.000 0.889 34 V CB 0.965 32.932 31.823 0.240 0.000 0.985 34 V HN 0.738 nan 8.190 nan 0.000 0.459 35 D N 5.575 126.060 120.400 0.143 0.000 2.346 35 D HA 0.066 4.716 4.640 0.016 0.000 0.260 35 D C 1.003 177.384 176.300 0.135 0.000 1.252 35 D CA -0.202 53.906 54.000 0.180 0.000 0.895 35 D CB 1.122 41.996 40.800 0.123 0.000 1.097 35 D HN 0.303 nan 8.370 nan 0.000 0.489 36 M N 3.398 123.081 119.600 0.138 0.000 2.099 36 M HA -0.105 4.385 4.480 0.016 0.000 0.262 36 M C 2.031 178.384 176.300 0.088 0.000 1.067 36 M CA 0.977 56.341 55.300 0.107 0.000 1.124 36 M CB -1.508 31.157 32.600 0.108 0.000 1.353 36 M HN 0.515 nan 8.290 nan 0.000 0.410 37 A N 0.738 123.612 122.820 0.090 0.000 1.845 37 A HA -0.167 4.163 4.320 0.016 0.000 0.215 37 A C 2.189 179.812 177.584 0.065 0.000 1.195 37 A CA 1.664 53.746 52.037 0.075 0.000 0.616 37 A CB -0.612 18.434 19.000 0.077 0.000 0.832 37 A HN 0.504 nan 8.150 nan 0.000 0.443 38 K N -0.519 119.923 120.400 0.069 0.000 2.525 38 K HA 0.039 4.369 4.320 0.016 0.000 0.192 38 K C -0.404 176.227 176.600 0.051 0.000 1.029 38 K CA 0.476 56.797 56.287 0.057 0.000 1.029 38 K CB -0.011 32.525 32.500 0.059 0.000 0.814 38 K HN 0.468 nan 8.250 nan 0.000 0.503 39 K N 1.819 122.253 120.400 0.057 0.000 3.156 39 K HA -0.225 4.105 4.320 0.016 0.000 0.266 39 K C -0.811 175.817 176.600 0.045 0.000 0.966 39 K CA 1.036 57.352 56.287 0.048 0.000 0.719 39 K CB -1.562 30.957 32.500 0.031 0.000 1.333 39 K HN 0.546 nan 8.250 nan 0.000 0.468 40 E N -1.551 118.682 120.200 0.055 0.000 2.340 40 E HA 0.399 4.758 4.350 0.016 0.000 0.273 40 E C -0.893 175.728 176.600 0.034 0.000 0.891 40 E CA -1.208 55.221 56.400 0.047 0.000 0.757 40 E CB 1.599 31.323 29.700 0.041 0.000 1.231 40 E HN -0.029 nan 8.360 nan 0.000 0.439 41 T N 1.633 116.210 114.554 0.038 0.000 2.834 41 T HA 0.243 4.602 4.350 0.016 0.000 0.298 41 T C -0.325 174.280 174.700 -0.158 0.000 0.966 41 T CA -0.315 61.752 62.100 -0.054 0.000 1.141 41 T CB 0.470 69.291 68.868 -0.078 0.000 0.905 41 T HN 0.304 nan 8.240 nan 0.000 0.535 42 V N 4.617 124.346 119.914 -0.308 0.000 2.378 42 V HA 0.337 4.467 4.120 0.016 0.000 0.288 42 V C -0.601 175.350 176.094 -0.238 0.000 1.016 42 V CA -1.193 60.951 62.300 -0.260 0.000 0.840 42 V CB 0.904 32.464 31.823 -0.439 0.000 0.994 42 V HN 0.852 nan 8.190 nan 0.000 0.431 43 W N 3.901 125.266 121.300 0.109 0.000 2.316 43 W HA 0.529 5.198 4.660 0.015 0.000 0.311 43 W C 1.415 178.015 176.519 0.135 0.000 1.217 43 W CA -0.503 56.977 57.345 0.225 0.000 1.199 43 W CB 0.690 30.269 29.460 0.198 0.000 1.202 43 W HN 0.501 nan 8.180 nan 0.000 0.528 44 R N 2.125 122.840 120.500 0.359 0.000 2.096 44 R HA -0.046 4.304 4.340 0.016 0.000 0.240 44 R C 0.077 176.326 176.300 -0.085 0.000 1.139 44 R CA 1.627 57.830 56.100 0.171 0.000 0.952 44 R CB -0.565 29.893 30.300 0.263 0.000 0.854 44 R HN 0.529 nan 8.270 nan 0.000 0.436 45 L N 0.939 121.874 121.223 -0.480 0.000 2.305 45 L HA 0.261 4.611 4.340 0.016 0.000 0.284 45 L C 1.137 177.764 176.870 -0.404 0.000 1.013 45 L CA -0.450 53.972 54.840 -0.697 0.000 0.819 45 L CB 1.780 43.004 42.059 -1.392 0.000 1.227 45 L HN 0.277 nan 8.230 nan 0.000 0.417 46 E N 2.245 122.343 120.200 -0.171 0.000 2.086 46 E HA -0.288 4.072 4.350 0.016 0.000 0.200 46 E C 1.275 177.816 176.600 -0.098 0.000 1.012 46 E CA 2.452 58.814 56.400 -0.062 0.000 0.812 46 E CB 0.260 29.921 29.700 -0.065 0.000 0.743 46 E HN 0.791 nan 8.360 nan 0.000 0.453 47 E N -0.484 119.639 120.200 -0.128 0.000 2.455 47 E HA -0.191 4.169 4.350 0.016 0.000 0.202 47 E C 1.399 178.078 176.600 0.131 0.000 1.045 47 E CA 0.749 57.109 56.400 -0.065 0.000 0.872 47 E CB -0.233 29.467 29.700 0.001 0.000 0.792 47 E HN 0.298 nan 8.360 nan 0.000 0.542 48 F N 0.960 120.889 119.950 -0.036 0.000 2.270 48 F HA 0.223 4.761 4.527 0.018 0.000 0.295 48 F C 2.434 177.844 175.800 -0.649 0.000 1.087 48 F CA 0.712 58.673 58.000 -0.064 0.000 1.365 48 F CB -0.960 38.172 39.000 0.220 0.000 1.056 48 F HN 0.190 nan 8.300 nan 0.000 0.506 49 G N -0.064 108.298 108.800 -0.731 0.000 2.776 49 G HA2 -0.138 3.832 3.960 0.016 0.000 0.209 49 G HA3 -0.138 3.832 3.960 0.016 0.000 0.209 49 G C 1.526 176.044 174.900 -0.636 0.000 1.145 49 G CA -0.017 44.351 45.100 -1.219 0.000 0.791 49 G HN 0.286 nan 8.290 nan 0.000 0.530 50 R N -1.002 119.164 120.500 -0.556 0.000 2.362 50 R HA 0.284 4.634 4.340 0.016 0.000 0.227 50 R C 0.423 176.319 176.300 -0.674 0.000 0.905 50 R CA -0.035 55.700 56.100 -0.609 0.000 1.067 50 R CB 0.225 30.068 30.300 -0.760 0.000 1.078 50 R HN 0.361 nan 8.270 nan 0.000 0.516 51 F N -0.429 119.345 119.950 -0.293 0.000 2.831 51 F HA 0.457 4.993 4.527 0.016 0.000 0.334 51 F C 0.506 176.147 175.800 -0.265 0.000 1.071 51 F CA -0.583 57.274 58.000 -0.238 0.000 1.172 51 F CB 0.977 39.852 39.000 -0.208 0.000 1.054 51 F HN -0.128 nan 8.300 nan 0.000 0.572 52 A N -0.224 122.456 122.820 -0.233 0.000 2.609 52 A HA 0.752 5.081 4.320 0.016 0.000 0.291 52 A C -0.861 176.577 177.584 -0.242 0.000 1.096 52 A CA -0.336 51.580 52.037 -0.202 0.000 0.684 52 A CB 0.984 19.897 19.000 -0.145 0.000 1.282 52 A HN 0.054 nan 8.150 nan 0.000 0.412 53 S N -0.265 115.441 115.700 0.010 0.000 2.536 53 S HA 0.833 5.313 4.470 0.016 0.000 0.287 53 S C -1.150 173.582 174.600 0.221 0.000 1.101 53 S CA -0.514 57.757 58.200 0.118 0.000 0.950 53 S CB 1.515 64.723 63.200 0.012 0.000 1.056 53 S HN 1.637 nan 8.310 nan 0.000 0.481 54 F N 1.492 121.479 119.950 0.061 0.000 2.562 54 F HA 0.592 5.128 4.527 0.016 0.000 0.319 54 F C -0.692 175.059 175.800 -0.081 0.000 1.154 54 F CA -0.609 57.329 58.000 -0.104 0.000 0.931 54 F CB 1.850 40.553 39.000 -0.494 0.000 1.198 54 F HN 0.732 nan 8.300 nan 0.000 0.444 55 E N 4.769 124.391 120.200 -0.963 0.000 2.052 55 E HA 0.472 4.832 4.350 0.016 0.000 0.283 55 E C 0.738 176.886 176.600 -0.753 0.000 1.071 55 E CA 0.393 56.420 56.400 -0.623 0.000 0.851 55 E CB 1.283 30.754 29.700 -0.382 0.000 1.066 55 E HN 0.724 nan 8.360 nan 0.000 0.396 56 A N 5.121 127.777 122.820 -0.272 0.000 1.997 56 A HA -0.261 4.069 4.320 0.016 0.000 0.221 56 A C 1.750 179.291 177.584 -0.071 0.000 1.172 56 A CA 1.460 53.491 52.037 -0.010 0.000 0.645 56 A CB -0.414 18.617 19.000 0.052 0.000 0.813 56 A HN 0.675 nan 8.150 nan 0.000 0.454 57 Q N -0.761 118.963 119.800 -0.125 0.000 2.226 57 Q HA -0.141 4.209 4.340 0.016 0.000 0.204 57 Q C 2.164 178.100 176.000 -0.106 0.000 0.975 57 Q CA 1.396 57.143 55.803 -0.092 0.000 0.866 57 Q CB -0.756 27.932 28.738 -0.084 0.000 0.915 57 Q HN 0.710 nan 8.270 nan 0.000 0.440 58 G N 0.665 109.362 108.800 -0.171 0.000 2.402 58 G HA2 -0.150 3.820 3.960 0.016 0.000 0.216 58 G HA3 -0.150 3.820 3.960 0.016 0.000 0.216 58 G C 1.568 176.390 174.900 -0.131 0.000 1.162 58 G CA 1.019 46.041 45.100 -0.129 0.000 0.777 58 G HN 0.449 nan 8.290 nan 0.000 0.539 59 A N 0.946 123.612 122.820 -0.257 0.000 1.877 59 A HA 0.031 4.360 4.320 0.016 0.000 0.216 59 A C 2.424 179.898 177.584 -0.184 0.000 1.186 59 A CA 1.414 53.078 52.037 -0.621 0.000 0.620 59 A CB -0.522 18.005 19.000 -0.789 0.000 0.822 59 A HN 0.352 nan 8.150 nan 0.000 0.443 60 L N -0.753 120.417 121.223 -0.088 0.000 2.129 60 L HA -0.249 4.101 4.340 0.016 0.000 0.212 60 L C 2.997 179.863 176.870 -0.005 0.000 1.087 60 L CA 1.156 55.987 54.840 -0.015 0.000 0.757 60 L CB -0.631 41.423 42.059 -0.008 0.000 0.896 60 L HN 0.453 nan 8.230 nan 0.000 0.434 61 A N 0.174 122.984 122.820 -0.018 0.000 1.897 61 A HA -0.166 4.164 4.320 0.016 0.000 0.215 61 A C 2.042 179.640 177.584 0.023 0.000 1.181 61 A CA 1.732 53.768 52.037 -0.002 0.000 0.620 61 A CB -0.525 18.473 19.000 -0.004 0.000 0.821 61 A HN 0.387 nan 8.150 nan 0.000 0.443 62 N N 0.193 118.922 118.700 0.049 0.000 2.166 62 N HA -0.108 4.642 4.740 0.016 0.000 0.186 62 N C 1.366 176.942 175.510 0.110 0.000 1.019 62 N CA 1.258 54.379 53.050 0.118 0.000 0.856 62 N CB -0.271 38.362 38.487 0.243 0.000 0.993 62 N HN 0.337 nan 8.380 nan 0.000 0.426 63 I N 0.753 121.384 120.570 0.101 0.000 2.394 63 I HA -0.100 4.080 4.170 0.016 0.000 0.251 63 I C 2.078 178.172 176.117 -0.037 0.000 1.136 63 I CA 0.490 61.846 61.300 0.092 0.000 1.425 63 I CB -1.481 36.598 38.000 0.132 0.000 1.079 63 I HN 0.060 nan 8.210 nan 0.000 0.425 64 A N 0.430 123.223 122.820 -0.045 0.000 1.898 64 A HA -0.128 4.202 4.320 0.016 0.000 0.216 64 A C 2.480 180.007 177.584 -0.095 0.000 1.181 64 A CA 1.685 53.663 52.037 -0.098 0.000 0.620 64 A CB -0.876 18.093 19.000 -0.051 0.000 0.819 64 A HN 0.235 nan 8.150 nan 0.000 0.442 65 V N 0.733 120.625 119.914 -0.036 0.000 2.407 65 V HA -0.234 3.896 4.120 0.016 0.000 0.248 65 V C 2.073 178.151 176.094 -0.027 0.000 1.055 65 V CA 2.179 64.467 62.300 -0.019 0.000 1.049 65 V CB -0.855 30.978 31.823 0.017 0.000 0.662 65 V HN 0.475 nan 8.190 nan 0.000 0.455 66 D N 0.098 120.488 120.400 -0.017 0.000 2.097 66 D HA -0.163 4.487 4.640 0.016 0.000 0.197 66 D C 2.149 178.415 176.300 -0.057 0.000 0.984 66 D CA 1.389 55.402 54.000 0.021 0.000 0.826 66 D CB -0.211 40.656 40.800 0.111 0.000 0.973 66 D HN 0.406 nan 8.370 nan 0.000 0.460 67 K N 0.722 120.931 120.400 -0.318 0.000 2.032 67 K HA -0.154 4.176 4.320 0.016 0.000 0.209 67 K C 2.038 178.517 176.600 -0.201 0.000 1.048 67 K CA 1.444 57.382 56.287 -0.583 0.000 0.927 67 K CB -0.076 31.904 32.500 -0.866 0.000 0.712 67 K HN 0.028 nan 8.250 nan 0.000 0.441 68 A N 1.667 124.401 122.820 -0.143 0.000 1.865 68 A HA -0.207 4.123 4.320 0.016 0.000 0.217 68 A C 1.803 179.363 177.584 -0.039 0.000 1.191 68 A CA 1.975 53.969 52.037 -0.072 0.000 0.623 68 A CB -0.764 18.203 19.000 -0.054 0.000 0.826 68 A HN 0.420 nan 8.150 nan 0.000 0.444 69 N N -0.219 118.466 118.700 -0.025 0.000 2.223 69 N HA -0.122 4.628 4.740 0.016 0.000 0.185 69 N C 1.508 177.018 175.510 -0.001 0.000 1.016 69 N CA 1.324 54.370 53.050 -0.008 0.000 0.863 69 N CB -0.592 37.898 38.487 0.005 0.000 0.983 69 N HN 0.440 nan 8.380 nan 0.000 0.429 70 L N 2.052 123.287 121.223 0.021 0.000 2.017 70 L HA -0.166 4.184 4.340 0.016 0.000 0.208 70 L C 1.905 178.777 176.870 0.003 0.000 1.073 70 L CA 1.723 56.590 54.840 0.045 0.000 0.745 70 L CB -0.849 41.295 42.059 0.141 0.000 0.894 70 L HN 0.254 nan 8.230 nan 0.000 0.432 71 E N -0.386 119.812 120.200 -0.004 0.000 2.085 71 E HA -0.262 4.098 4.350 0.016 0.000 0.194 71 E C 2.261 178.822 176.600 -0.066 0.000 0.994 71 E CA 1.864 58.246 56.400 -0.028 0.000 0.801 71 E CB -0.659 29.034 29.700 -0.013 0.000 0.743 71 E HN 0.602 nan 8.360 nan 0.000 0.453 72 I N 0.454 120.994 120.570 -0.049 0.000 2.179 72 I HA -0.240 3.940 4.170 0.016 0.000 0.242 72 I C 2.600 178.670 176.117 -0.078 0.000 1.088 72 I CA 0.917 62.185 61.300 -0.054 0.000 1.357 72 I CB -0.205 37.776 38.000 -0.032 0.000 1.051 72 I HN 0.172 nan 8.210 nan 0.000 0.409 73 M N 0.053 119.612 119.600 -0.067 0.000 2.099 73 M HA -0.142 4.347 4.480 0.016 0.000 0.262 73 M C 2.489 178.713 176.300 -0.126 0.000 1.067 73 M CA 1.913 57.169 55.300 -0.073 0.000 1.124 73 M CB -1.338 31.237 32.600 -0.042 0.000 1.353 73 M HN 0.234 nan 8.290 nan 0.000 0.410 74 T N 0.942 115.401 114.554 -0.158 0.000 2.635 74 T HA -0.203 4.157 4.350 0.016 0.000 0.267 74 T C 1.856 176.249 174.700 -0.512 0.000 1.040 74 T CA 1.691 63.635 62.100 -0.260 0.000 1.156 74 T CB -0.218 68.502 68.868 -0.247 0.000 0.863 74 T HN 0.392 nan 8.240 nan 0.000 0.430 75 K N 0.590 120.636 120.400 -0.590 0.000 2.057 75 K HA -0.042 4.288 4.320 0.016 0.000 0.207 75 K C 2.532 178.972 176.600 -0.267 0.000 1.049 75 K CA 0.957 56.831 56.287 -0.688 0.000 0.931 75 K CB -0.189 32.117 32.500 -0.324 0.000 0.714 75 K HN 0.168 nan 8.250 nan 0.000 0.440 76 R N 1.338 121.742 120.500 -0.160 0.000 2.159 76 R HA -0.106 4.244 4.340 0.016 0.000 0.237 76 R C 1.781 178.049 176.300 -0.053 0.000 1.131 76 R CA 1.765 57.821 56.100 -0.073 0.000 0.982 76 R CB -0.078 30.188 30.300 -0.056 0.000 0.868 76 R HN 0.222 nan 8.270 nan 0.000 0.453 77 S N 0.049 115.700 115.700 -0.083 0.000 2.671 77 S HA -0.009 4.471 4.470 0.016 0.000 0.220 77 S C 0.457 175.061 174.600 0.007 0.000 0.951 77 S CA 0.209 58.385 58.200 -0.040 0.000 0.932 77 S CB 0.006 63.177 63.200 -0.048 0.000 0.777 77 S HN 0.500 nan 8.310 nan 0.000 0.508 78 N N 0.946 119.670 118.700 0.041 0.000 2.754 78 N HA -0.270 4.480 4.740 0.016 0.000 0.248 78 N C -0.722 174.977 175.510 0.315 0.000 1.093 78 N CA 0.966 54.134 53.050 0.198 0.000 0.699 78 N CB -2.420 36.136 38.487 0.115 0.000 1.016 78 N HN 0.646 nan 8.380 nan 0.000 0.552 79 Y N -3.613 116.685 120.300 -0.003 0.000 4.409 79 Y HA -0.293 4.267 4.550 0.016 0.000 0.228 79 Y C 0.668 176.563 175.900 -0.009 0.000 1.108 79 Y CA 1.177 59.274 58.100 -0.005 0.000 1.955 79 Y CB -2.595 35.860 38.460 -0.008 0.000 1.615 79 Y HN 0.269 nan 8.280 nan 0.000 0.665 80 T N 3.514 118.113 114.554 0.076 0.000 2.758 80 T HA 0.199 4.559 4.350 0.016 0.000 0.281 80 T C -1.172 173.543 174.700 0.025 0.000 0.963 80 T CA -0.675 61.452 62.100 0.045 0.000 1.201 80 T CB 0.590 69.471 68.868 0.022 0.000 0.906 80 T HN 0.191 nan 8.240 nan 0.000 0.528 81 P HA 0.360 nan 4.420 nan 0.000 0.276 81 P C 0.011 177.314 177.300 0.005 0.000 1.252 81 P CA -0.821 62.284 63.100 0.008 0.000 0.802 81 P CB 1.047 32.745 31.700 -0.003 0.000 1.035 82 I N 0.686 121.259 120.570 0.004 0.000 2.588 82 I HA 0.031 4.210 4.170 0.016 0.000 0.283 82 I C 0.045 176.179 176.117 0.028 0.000 1.119 82 I CA 0.105 61.416 61.300 0.019 0.000 1.419 82 I CB 0.571 38.588 38.000 0.029 0.000 1.394 82 I HN 0.278 nan 8.210 nan 0.000 0.562 83 T N 7.281 121.858 114.554 0.039 0.000 2.739 83 T HA 0.169 4.529 4.350 0.016 0.000 0.298 83 T C 0.034 174.786 174.700 0.087 0.000 0.929 83 T CA -0.511 61.617 62.100 0.048 0.000 1.014 83 T CB -0.362 68.529 68.868 0.038 0.000 0.914 83 T HN 0.503 nan 8.240 nan 0.000 0.509 84 N N 2.448 121.215 118.700 0.112 0.000 2.353 84 N HA 0.065 4.815 4.740 0.016 0.000 0.248 84 N C -0.531 175.093 175.510 0.191 0.000 1.240 84 N CA 0.114 53.285 53.050 0.202 0.000 0.862 84 N CB 0.664 39.277 38.487 0.211 0.000 1.086 84 N HN 0.276 nan 8.380 nan 0.000 0.453 85 V N 4.569 124.632 119.914 0.249 0.000 2.398 85 V HA 0.251 4.381 4.120 0.016 0.000 0.282 85 V C -2.053 174.095 176.094 0.089 0.000 1.014 85 V CA -1.499 60.881 62.300 0.134 0.000 0.838 85 V CB 1.839 33.710 31.823 0.080 0.000 1.018 85 V HN 0.588 nan 8.190 nan 0.000 0.432 86 P HA 0.204 nan 4.420 nan 0.000 0.269 86 P C -2.633 174.551 177.300 -0.195 0.000 1.209 86 P CA -1.062 61.980 63.100 -0.097 0.000 0.776 86 P CB 0.429 32.136 31.700 0.011 0.000 0.876 87 P HA 0.232 nan 4.420 nan 0.000 0.277 87 P C -0.403 176.777 177.300 -0.200 0.000 1.240 87 P CA -0.114 62.834 63.100 -0.252 0.000 0.798 87 P CB 0.993 32.389 31.700 -0.508 0.000 0.979 88 E N 0.463 120.553 120.200 -0.183 0.000 2.227 88 E HA 0.379 4.739 4.350 0.016 0.000 0.282 88 E C -0.654 175.798 176.600 -0.247 0.000 1.015 88 E CA -0.835 55.463 56.400 -0.171 0.000 0.823 88 E CB 1.343 30.958 29.700 -0.142 0.000 1.081 88 E HN 0.184 nan 8.360 nan 0.000 0.396 89 V N 2.823 122.621 119.914 -0.193 0.000 2.628 89 V HA 0.454 4.584 4.120 0.016 0.000 0.306 89 V C -0.210 175.829 176.094 -0.092 0.000 1.045 89 V CA -0.536 61.642 62.300 -0.204 0.000 0.905 89 V CB 2.220 33.917 31.823 -0.211 0.000 0.997 89 V HN 0.701 nan 8.190 nan 0.000 0.436 90 T N 3.098 117.630 114.554 -0.037 0.000 2.952 90 T HA 0.579 4.939 4.350 0.016 0.000 0.305 90 T C -0.938 173.827 174.700 0.108 0.000 1.064 90 T CA -0.434 61.713 62.100 0.078 0.000 1.008 90 T CB 1.900 70.875 68.868 0.179 0.000 1.078 90 T HN 0.334 nan 8.240 nan 0.000 0.459 91 V N 5.109 125.107 119.914 0.139 0.000 2.495 91 V HA 0.774 4.904 4.120 0.016 0.000 0.298 91 V C -0.171 176.036 176.094 0.187 0.000 1.031 91 V CA -0.669 61.735 62.300 0.174 0.000 0.871 91 V CB 1.175 33.124 31.823 0.210 0.000 0.988 91 V HN 0.810 nan 8.190 nan 0.000 0.432 92 L N 2.574 123.870 121.223 0.123 0.000 2.503 92 L HA 0.986 5.336 4.340 0.016 0.000 0.248 92 L C -0.308 176.530 176.870 -0.054 0.000 1.126 92 L CA -0.750 54.140 54.840 0.082 0.000 0.929 92 L CB 2.321 44.459 42.059 0.131 0.000 1.544 92 L HN 0.596 nan 8.230 nan 0.000 0.404 93 T N -3.949 110.586 114.554 -0.031 0.000 2.940 93 T HA 0.352 4.712 4.350 0.016 0.000 0.288 93 T C 0.402 175.117 174.700 0.025 0.000 1.045 93 T CA -0.706 61.357 62.100 -0.062 0.000 1.018 93 T CB 1.694 70.519 68.868 -0.072 0.000 1.151 93 T HN 0.666 nan 8.240 nan 0.000 0.529 94 N N 0.476 119.186 118.700 0.017 0.000 2.188 94 N HA -0.030 4.719 4.740 0.016 0.000 0.184 94 N C 0.684 176.203 175.510 0.015 0.000 1.018 94 N CA 1.341 54.401 53.050 0.017 0.000 0.858 94 N CB 0.058 38.535 38.487 -0.017 0.000 0.989 94 N HN 0.875 nan 8.380 nan 0.000 0.426 95 S N -0.975 114.732 115.700 0.012 0.000 2.656 95 S HA 0.506 4.985 4.470 0.016 0.000 0.273 95 S C -3.070 171.562 174.600 0.053 0.000 1.168 95 S CA -1.305 56.910 58.200 0.024 0.000 0.817 95 S CB 1.715 64.913 63.200 -0.003 0.000 1.146 95 S HN -0.203 nan 8.310 nan 0.000 0.475 96 P HA 0.157 nan 4.420 nan 0.000 0.260 96 P C -0.634 176.730 177.300 0.107 0.000 1.185 96 P CA -0.025 63.143 63.100 0.113 0.000 0.763 96 P CB 0.125 31.880 31.700 0.091 0.000 0.776 97 V N 4.926 124.960 119.914 0.199 0.000 2.655 97 V HA 0.037 4.166 4.120 0.016 0.000 0.300 97 V C 0.772 176.889 176.094 0.039 0.000 1.044 97 V CA 0.623 62.999 62.300 0.128 0.000 1.095 97 V CB 0.126 32.156 31.823 0.346 0.000 0.952 97 V HN 0.537 nan 8.190 nan 0.000 0.485 98 E N 3.756 123.863 120.200 -0.156 0.000 2.246 98 E HA 0.429 4.789 4.350 0.016 0.000 0.266 98 E C -1.039 175.368 176.600 -0.322 0.000 0.880 98 E CA -0.832 55.475 56.400 -0.155 0.000 0.762 98 E CB 2.279 31.934 29.700 -0.075 0.000 1.180 98 E HN 0.517 nan 8.360 nan 0.000 0.416 99 L N 3.309 124.317 121.223 -0.358 0.000 2.559 99 L HA 0.028 4.378 4.340 0.016 0.000 0.282 99 L C 0.613 177.377 176.870 -0.177 0.000 1.232 99 L CA 0.570 55.223 54.840 -0.312 0.000 0.885 99 L CB -0.074 41.918 42.059 -0.112 0.000 1.131 99 L HN 0.623 nan 8.230 nan 0.000 0.498 100 R N 1.598 121.997 120.500 -0.168 0.000 3.336 100 R HA -0.152 4.197 4.340 0.016 0.000 0.260 100 R C -0.864 175.350 176.300 -0.143 0.000 1.032 100 R CA 0.269 56.294 56.100 -0.124 0.000 0.693 100 R CB -1.484 28.774 30.300 -0.070 0.000 1.134 100 R HN 0.507 nan 8.270 nan 0.000 0.433 101 E N -0.094 119.982 120.200 -0.206 0.000 2.409 101 E HA 0.220 4.580 4.350 0.016 0.000 0.259 101 E C -2.575 173.852 176.600 -0.289 0.000 0.932 101 E CA -2.231 54.048 56.400 -0.201 0.000 0.809 101 E CB 1.791 31.384 29.700 -0.179 0.000 1.341 101 E HN -0.075 nan 8.360 nan 0.000 0.405 102 P HA -0.077 nan 4.420 nan 0.000 0.261 102 P C -0.141 176.929 177.300 -0.383 0.000 1.165 102 P CA 0.727 63.635 63.100 -0.321 0.000 0.759 102 P CB 0.556 32.134 31.700 -0.203 0.000 0.772 103 N N 1.907 120.248 118.700 -0.597 0.000 3.157 103 N HA 0.536 5.286 4.740 0.016 0.000 0.291 103 N C -1.856 173.471 175.510 -0.304 0.000 1.515 103 N CA -0.541 52.223 53.050 -0.478 0.000 0.807 103 N CB 1.841 39.980 38.487 -0.580 0.000 1.672 103 N HN -0.059 nan 8.380 nan 0.000 0.592 104 V N 1.692 121.571 119.914 -0.059 0.000 2.577 104 V HA 0.464 4.594 4.120 0.016 0.000 0.303 104 V C -0.272 175.822 176.094 0.000 0.000 1.042 104 V CA -0.692 61.627 62.300 0.031 0.000 0.872 104 V CB 1.743 33.556 31.823 -0.017 0.000 0.998 104 V HN 0.466 nan 8.190 nan 0.000 0.423 105 L N 5.800 126.878 121.223 -0.242 0.000 2.281 105 L HA 0.522 4.872 4.340 0.016 0.000 0.285 105 L C -0.474 176.316 176.870 -0.133 0.000 1.074 105 L CA -0.110 54.435 54.840 -0.491 0.000 0.817 105 L CB 0.977 42.363 42.059 -1.121 0.000 1.168 105 L HN 0.507 nan 8.230 nan 0.000 0.434 106 I N 3.190 123.816 120.570 0.093 0.000 2.336 106 I HA 0.182 4.362 4.170 0.016 0.000 0.292 106 I C -0.152 176.160 176.117 0.324 0.000 0.991 106 I CA -0.293 61.158 61.300 0.252 0.000 1.227 106 I CB 1.628 39.789 38.000 0.268 0.000 1.366 106 I HN 0.551 nan 8.210 nan 0.000 0.466 107 c N 7.954 126.756 118.600 0.335 0.000 2.239 107 c HA 0.438 5.018 4.570 0.016 0.000 0.323 107 c C -0.307 173.807 174.090 0.040 0.000 1.205 107 c CA -0.608 55.762 56.329 0.069 0.000 1.584 107 c CB -0.585 41.715 42.510 -0.350 0.000 2.201 107 c HN 0.614 nan 8.230 nan 0.000 0.475 108 F N 7.822 127.673 119.950 -0.165 0.000 2.371 108 F HA 0.667 5.204 4.527 0.015 0.000 0.363 108 F C -0.305 175.317 175.800 -0.297 0.000 1.122 108 F CA -1.408 56.381 58.000 -0.352 0.000 1.129 108 F CB 0.515 39.349 39.000 -0.277 0.000 1.173 108 F HN 0.489 nan 8.300 nan 0.000 0.489 109 I N 5.934 126.077 120.570 -0.712 0.000 2.339 109 I HA 0.333 4.513 4.170 0.016 0.000 0.290 109 I C -0.658 175.022 176.117 -0.729 0.000 0.994 109 I CA -0.338 60.591 61.300 -0.618 0.000 1.191 109 I CB 1.343 39.081 38.000 -0.436 0.000 1.343 109 I HN 0.464 nan 8.210 nan 0.000 0.458 110 D N 4.664 124.691 120.400 -0.620 0.000 2.552 110 D HA 0.375 5.025 4.640 0.016 0.000 0.239 110 D C -0.728 175.504 176.300 -0.114 0.000 1.139 110 D CA -0.703 53.013 54.000 -0.472 0.000 0.914 110 D CB 1.468 41.769 40.800 -0.832 0.000 1.461 110 D HN 0.410 nan 8.370 nan 0.000 0.462 111 K N 0.593 120.923 120.400 -0.117 0.000 3.077 111 K HA -0.203 4.126 4.320 0.016 0.000 0.264 111 K C -0.611 175.971 176.600 -0.030 0.000 1.008 111 K CA 0.736 56.965 56.287 -0.096 0.000 0.740 111 K CB -1.959 30.494 32.500 -0.079 0.000 1.273 111 K HN 0.365 nan 8.250 nan 0.000 0.477 112 F N -2.287 117.589 119.950 -0.124 0.000 2.598 112 F HA 0.847 5.385 4.527 0.017 0.000 0.327 112 F C -0.048 175.792 175.800 0.066 0.000 1.057 112 F CA -0.969 56.935 58.000 -0.160 0.000 0.957 112 F CB 2.409 41.140 39.000 -0.449 0.000 1.278 112 F HN -0.142 nan 8.300 nan 0.000 0.484 113 T N 2.178 116.902 114.554 0.284 0.000 3.128 113 T HA 0.390 4.750 4.350 0.016 0.000 0.363 113 T C -3.168 171.771 174.700 0.398 0.000 1.610 113 T CA -1.032 61.247 62.100 0.300 0.000 1.126 113 T CB 1.854 70.843 68.868 0.201 0.000 1.416 113 T HN 0.657 nan 8.240 nan 0.000 0.480 114 P HA 0.362 nan 4.420 nan 0.000 0.275 114 P C -2.682 174.508 177.300 -0.184 0.000 1.266 114 P CA -1.445 61.658 63.100 0.005 0.000 0.793 114 P CB -0.162 31.535 31.700 -0.005 0.000 1.074 115 P HA 0.124 nan 4.420 nan 0.000 0.230 115 P C -0.792 175.799 177.300 -1.182 0.000 1.791 115 P CA 0.142 62.379 63.100 -1.438 0.000 1.020 115 P CB -0.247 29.845 31.700 -2.680 0.000 1.977 116 V N 2.507 122.109 119.914 -0.520 0.000 2.711 116 V HA 0.472 4.602 4.120 0.016 0.000 0.304 116 V C -0.265 175.617 176.094 -0.354 0.000 1.097 116 V CA -0.820 61.201 62.300 -0.466 0.000 0.906 116 V CB 2.719 34.073 31.823 -0.781 0.000 1.015 116 V HN 0.181 nan 8.190 nan 0.000 0.427 117 V N 4.244 124.054 119.914 -0.174 0.000 3.120 117 V HA 0.686 4.816 4.120 0.016 0.000 0.303 117 V C -1.768 174.198 176.094 -0.214 0.000 1.238 117 V CA -0.448 61.699 62.300 -0.255 0.000 1.008 117 V CB 2.884 34.510 31.823 -0.328 0.000 1.064 117 V HN 0.887 nan 8.190 nan 0.000 0.434 118 N N 3.036 121.583 118.700 -0.256 0.000 2.399 118 N HA 0.672 5.422 4.740 0.016 0.000 0.280 118 N C -1.192 174.155 175.510 -0.271 0.000 1.008 118 N CA -0.170 52.759 53.050 -0.201 0.000 0.894 118 N CB 1.997 40.389 38.487 -0.158 0.000 1.273 118 N HN 0.518 nan 8.380 nan 0.000 0.486 119 V N 1.698 121.421 119.914 -0.320 0.000 2.487 119 V HA 0.577 4.707 4.120 0.016 0.000 0.298 119 V C -0.004 175.888 176.094 -0.337 0.000 1.028 119 V CA -0.475 61.535 62.300 -0.483 0.000 0.860 119 V CB 1.851 33.083 31.823 -0.985 0.000 0.991 119 V HN 0.566 nan 8.190 nan 0.000 0.427 120 T N 3.175 117.537 114.554 -0.320 0.000 2.876 120 T HA 0.493 4.853 4.350 0.016 0.000 0.289 120 T C -1.100 173.483 174.700 -0.195 0.000 1.014 120 T CA -0.381 61.625 62.100 -0.156 0.000 0.986 120 T CB 1.352 70.179 68.868 -0.068 0.000 1.021 120 T HN 0.589 nan 8.240 nan 0.000 0.458 121 W N 2.730 124.039 121.300 0.015 0.000 2.391 121 W HA 0.645 5.314 4.660 0.015 0.000 0.311 121 W C -0.681 175.877 176.519 0.065 0.000 1.087 121 W CA -0.819 56.555 57.345 0.049 0.000 1.209 121 W CB 0.850 30.353 29.460 0.072 0.000 1.273 121 W HN 0.305 nan 8.180 nan 0.000 0.482 122 L N 4.159 125.585 121.223 0.339 0.000 2.341 122 L HA 0.563 4.913 4.340 0.016 0.000 0.278 122 L C 0.056 177.021 176.870 0.158 0.000 1.005 122 L CA -1.144 53.811 54.840 0.193 0.000 0.818 122 L CB 1.740 43.865 42.059 0.111 0.000 1.259 122 L HN 0.337 nan 8.230 nan 0.000 0.418 123 R N 3.857 124.390 120.500 0.054 0.000 2.275 123 R HA 0.287 4.637 4.340 0.016 0.000 0.326 123 R C -0.470 175.766 176.300 -0.107 0.000 0.973 123 R CA -0.408 55.608 56.100 -0.140 0.000 0.854 123 R CB 0.414 30.657 30.300 -0.093 0.000 1.156 123 R HN 0.712 nan 8.270 nan 0.000 0.487 124 N N 3.527 122.142 118.700 -0.142 0.000 2.725 124 N HA -0.204 4.546 4.740 0.016 0.000 0.251 124 N C 0.652 176.154 175.510 -0.013 0.000 1.031 124 N CA 1.586 54.599 53.050 -0.063 0.000 0.720 124 N CB -1.085 37.369 38.487 -0.055 0.000 0.930 124 N HN 1.104 nan 8.380 nan 0.000 0.543 125 G N -1.385 107.419 108.800 0.007 0.000 2.245 125 G HA2 -0.382 3.588 3.960 0.016 0.000 0.264 125 G HA3 -0.382 3.588 3.960 0.016 0.000 0.264 125 G C 0.100 175.017 174.900 0.029 0.000 0.985 125 G CA 1.092 46.208 45.100 0.027 0.000 0.625 125 G HN 0.547 nan 8.290 nan 0.000 0.536 126 K N 1.983 122.398 120.400 0.025 0.000 2.156 126 K HA 0.460 4.789 4.320 0.016 0.000 0.271 126 K C -2.344 174.292 176.600 0.060 0.000 0.995 126 K CA -1.946 54.362 56.287 0.035 0.000 0.890 126 K CB 2.060 34.576 32.500 0.027 0.000 1.073 126 K HN 0.076 nan 8.250 nan 0.000 0.454 127 P HA -0.020 nan 4.420 nan 0.000 0.268 127 P C -0.625 176.747 177.300 0.119 0.000 1.205 127 P CA -0.163 63.000 63.100 0.104 0.000 0.771 127 P CB 0.700 32.448 31.700 0.081 0.000 0.858 128 V N 2.256 122.275 119.914 0.175 0.000 2.555 128 V HA 0.440 4.570 4.120 0.016 0.000 0.302 128 V C 1.188 177.383 176.094 0.169 0.000 1.038 128 V CA -0.329 62.068 62.300 0.162 0.000 0.887 128 V CB 1.285 33.218 31.823 0.182 0.000 0.991 128 V HN 0.694 nan 8.190 nan 0.000 0.434 129 T N -1.343 113.282 114.554 0.119 0.000 2.969 129 T HA 0.061 4.421 4.350 0.016 0.000 0.258 129 T C 0.764 175.512 174.700 0.080 0.000 0.962 129 T CA 0.037 62.206 62.100 0.115 0.000 0.903 129 T CB 0.095 69.024 68.868 0.101 0.000 1.177 129 T HN 0.542 nan 8.240 nan 0.000 0.511 130 T N 2.965 117.555 114.554 0.060 0.000 2.738 130 T HA 0.389 4.749 4.350 0.016 0.000 0.277 130 T C 1.541 176.252 174.700 0.019 0.000 0.981 130 T CA 1.160 63.283 62.100 0.038 0.000 1.211 130 T CB -0.260 68.630 68.868 0.035 0.000 0.932 130 T HN 0.802 nan 8.240 nan 0.000 0.522 131 G N 2.441 111.253 108.800 0.019 0.000 2.189 131 G HA2 -0.282 3.687 3.960 0.016 0.000 0.267 131 G HA3 -0.282 3.687 3.960 0.016 0.000 0.267 131 G C 0.438 175.347 174.900 0.015 0.000 0.975 131 G CA 0.224 45.327 45.100 0.005 0.000 0.644 131 G HN 1.260 nan 8.290 nan 0.000 0.537 132 V N -0.754 119.186 119.914 0.043 0.000 3.096 132 V HA 0.795 4.925 4.120 0.016 0.000 0.306 132 V C 0.462 176.634 176.094 0.131 0.000 1.088 132 V CA 0.558 62.915 62.300 0.096 0.000 1.129 132 V CB 1.476 33.414 31.823 0.192 0.000 1.014 132 V HN 1.963 nan 8.190 nan 0.000 0.486 133 S N 1.688 117.505 115.700 0.195 0.000 2.643 133 S HA 0.814 5.293 4.470 0.016 0.000 0.270 133 S C -1.009 173.689 174.600 0.163 0.000 1.166 133 S CA -0.302 57.999 58.200 0.168 0.000 0.815 133 S CB 2.141 65.425 63.200 0.140 0.000 1.139 133 S HN 1.445 nan 8.310 nan 0.000 0.472 134 E N -0.586 119.635 120.200 0.036 0.000 2.429 134 E HA 0.600 4.959 4.350 0.016 0.000 0.280 134 E C -1.109 175.451 176.600 -0.067 0.000 1.068 134 E CA -1.127 55.120 56.400 -0.255 0.000 0.837 134 E CB 1.040 30.139 29.700 -1.001 0.000 1.357 134 E HN 0.828 nan 8.360 nan 0.000 0.455 135 T N -1.973 112.545 114.554 -0.060 0.000 2.937 135 T HA 0.655 5.015 4.350 0.016 0.000 0.283 135 T C 0.842 175.453 174.700 -0.148 0.000 1.012 135 T CA -0.251 61.861 62.100 0.019 0.000 0.997 135 T CB 1.172 70.148 68.868 0.179 0.000 1.136 135 T HN 0.691 nan 8.240 nan 0.000 0.551 136 V N -1.729 118.085 119.914 -0.166 0.000 3.653 136 V HA 0.574 4.704 4.120 0.016 0.000 0.282 136 V C -0.054 175.896 176.094 -0.239 0.000 0.993 136 V CA -1.221 60.918 62.300 -0.268 0.000 0.986 136 V CB -0.543 31.100 31.823 -0.300 0.000 1.249 136 V HN 0.729 nan 8.190 nan 0.000 0.423 137 F N 1.702 121.736 119.950 0.141 0.000 2.471 137 F HA 0.505 5.042 4.527 0.017 0.000 0.365 137 F C 0.354 176.324 175.800 0.284 0.000 1.095 137 F CA -0.213 57.926 58.000 0.232 0.000 1.174 137 F CB -0.128 38.964 39.000 0.153 0.000 1.105 137 F HN 0.228 nan 8.300 nan 0.000 0.535 138 L N 6.464 127.896 121.223 0.348 0.000 2.292 138 L HA 0.396 4.746 4.340 0.016 0.000 0.284 138 L C -1.989 175.009 176.870 0.214 0.000 1.065 138 L CA -2.212 52.784 54.840 0.260 0.000 0.806 138 L CB 0.642 42.851 42.059 0.249 0.000 1.175 138 L HN 0.340 nan 8.230 nan 0.000 0.431 139 P HA 0.181 nan 4.420 nan 0.000 0.271 139 P C -0.933 176.290 177.300 -0.128 0.000 1.233 139 P CA -0.248 62.803 63.100 -0.081 0.000 0.789 139 P CB 0.915 32.579 31.700 -0.059 0.000 0.951 140 R N 0.299 120.648 120.500 -0.252 0.000 2.771 140 R HA 0.186 4.535 4.340 0.016 0.000 0.274 140 R C 1.177 177.305 176.300 -0.288 0.000 0.987 140 R CA -0.727 55.243 56.100 -0.217 0.000 0.908 140 R CB 1.407 31.565 30.300 -0.236 0.000 1.213 140 R HN 0.357 nan 8.270 nan 0.000 0.468 141 E N 1.194 121.238 120.200 -0.260 0.000 2.265 141 E HA -0.173 4.186 4.350 0.016 0.000 0.196 141 E C 0.623 176.857 176.600 -0.611 0.000 0.996 141 E CA 1.431 57.621 56.400 -0.350 0.000 0.832 141 E CB 0.063 29.635 29.700 -0.214 0.000 0.756 141 E HN 0.576 nan 8.360 nan 0.000 0.491 142 D N -1.263 118.854 120.400 -0.472 0.000 2.340 142 D HA -0.083 4.567 4.640 0.016 0.000 0.220 142 D C -0.103 175.919 176.300 -0.464 0.000 1.039 142 D CA 0.132 53.874 54.000 -0.431 0.000 0.866 142 D CB -0.455 40.211 40.800 -0.224 0.000 0.913 142 D HN 0.298 nan 8.370 nan 0.000 0.523 143 H N -1.963 116.961 119.070 -0.243 0.000 3.132 143 H HA -0.110 4.455 4.556 0.016 0.000 0.237 143 H C -0.141 174.872 175.328 -0.526 0.000 1.189 143 H CA 0.340 56.179 56.048 -0.349 0.000 1.129 143 H CB -1.994 27.634 29.762 -0.222 0.000 1.225 143 H HN 0.207 nan 8.280 nan 0.000 0.323 144 L N -0.442 120.508 121.223 -0.454 0.000 2.544 144 L HA 0.612 4.962 4.340 0.016 0.000 0.256 144 L C 0.463 176.836 176.870 -0.829 0.000 1.097 144 L CA -0.785 53.770 54.840 -0.476 0.000 0.812 144 L CB 0.452 42.356 42.059 -0.258 0.000 1.440 144 L HN -0.070 nan 8.230 nan 0.000 0.496 145 F N -1.133 118.494 119.950 -0.538 0.000 2.639 145 F HA 0.648 5.186 4.527 0.017 0.000 0.339 145 F C -0.120 175.362 175.800 -0.529 0.000 1.071 145 F CA -0.784 56.904 58.000 -0.519 0.000 0.994 145 F CB 1.580 40.221 39.000 -0.598 0.000 1.341 145 F HN 0.152 nan 8.300 nan 0.000 0.498 146 R N 0.500 121.008 120.500 0.013 0.000 2.854 146 R HA 0.731 5.081 4.340 0.016 0.000 0.271 146 R C -1.452 174.974 176.300 0.211 0.000 0.994 146 R CA -1.174 54.984 56.100 0.097 0.000 0.945 146 R CB 2.671 33.113 30.300 0.236 0.000 1.194 146 R HN 0.608 nan 8.270 nan 0.000 0.476 147 K N 1.492 121.959 120.400 0.112 0.000 2.598 147 K HA 0.389 4.719 4.320 0.016 0.000 0.271 147 K C -1.845 174.730 176.600 -0.042 0.000 0.947 147 K CA -0.581 55.761 56.287 0.092 0.000 0.854 147 K CB 1.264 33.778 32.500 0.024 0.000 1.401 147 K HN 0.322 nan 8.250 nan 0.000 0.415 148 F N 1.427 121.420 119.950 0.072 0.000 2.551 148 F HA 0.451 4.987 4.527 0.015 0.000 0.316 148 F C -0.323 175.303 175.800 -0.290 0.000 1.089 148 F CA -0.539 57.415 58.000 -0.076 0.000 0.915 148 F CB 1.834 40.678 39.000 -0.259 0.000 1.186 148 F HN 0.476 nan 8.300 nan 0.000 0.456 149 H N 0.917 119.856 119.070 -0.219 0.000 2.637 149 H HA 0.590 5.155 4.556 0.015 0.000 0.363 149 H C -1.529 173.788 175.328 -0.019 0.000 1.131 149 H CA -1.007 55.007 56.048 -0.056 0.000 1.183 149 H CB 1.592 31.362 29.762 0.012 0.000 1.637 149 H HN 0.422 nan 8.280 nan 0.000 0.531 150 Y N 1.554 122.134 120.300 0.467 0.000 2.425 150 Y HA 0.432 4.991 4.550 0.015 0.000 0.344 150 Y C -0.992 174.831 175.900 -0.128 0.000 0.969 150 Y CA -1.013 57.200 58.100 0.188 0.000 1.052 150 Y CB 1.791 40.291 38.460 0.066 0.000 1.215 150 Y HN 0.391 nan 8.280 nan 0.000 0.451 151 L N 6.112 127.103 121.223 -0.387 0.000 2.415 151 L HA 0.667 5.017 4.340 0.016 0.000 0.268 151 L C -3.064 173.593 176.870 -0.355 0.000 0.984 151 L CA -2.338 52.087 54.840 -0.691 0.000 0.853 151 L CB 1.604 42.648 42.059 -1.692 0.000 1.215 151 L HN 0.262 nan 8.230 nan 0.000 0.419 152 P HA 0.366 nan 4.420 nan 0.000 0.271 152 P C -1.423 175.879 177.300 0.005 0.000 1.216 152 P CA 0.241 63.299 63.100 -0.069 0.000 0.771 152 P CB 0.440 32.096 31.700 -0.075 0.000 0.864 153 F N 2.120 121.911 119.950 -0.265 0.000 2.686 153 F HA 0.651 5.185 4.527 0.012 0.000 0.311 153 F C -2.325 173.387 175.800 -0.148 0.000 1.128 153 F CA -1.775 56.097 58.000 -0.214 0.000 0.946 153 F CB 0.764 39.541 39.000 -0.371 0.000 1.336 153 F HN 0.052 nan 8.300 nan 0.000 0.457 154 L N 4.044 125.158 121.223 -0.182 0.000 2.277 154 L HA 0.678 5.028 4.340 0.016 0.000 0.284 154 L C -2.608 174.156 176.870 -0.177 0.000 1.028 154 L CA -2.132 52.537 54.840 -0.284 0.000 0.835 154 L CB 0.786 42.783 42.059 -0.103 0.000 1.215 154 L HN 0.421 nan 8.230 nan 0.000 0.425 155 P HA 0.135 nan 4.420 nan 0.000 0.263 155 P C -0.910 176.389 177.300 -0.002 0.000 1.175 155 P CA 0.291 63.321 63.100 -0.117 0.000 0.761 155 P CB 0.728 32.177 31.700 -0.419 0.000 0.794 156 S N 0.540 116.358 115.700 0.197 0.000 2.587 156 S HA 0.456 4.936 4.470 0.016 0.000 0.269 156 S C 0.345 175.153 174.600 0.346 0.000 1.154 156 S CA -0.079 58.245 58.200 0.207 0.000 0.824 156 S CB 0.646 63.959 63.200 0.188 0.000 1.118 156 S HN 0.467 nan 8.310 nan 0.000 0.462 157 T N -0.332 114.392 114.554 0.284 0.000 3.105 157 T HA 0.364 4.724 4.350 0.016 0.000 0.253 157 T C 0.408 175.194 174.700 0.143 0.000 1.047 157 T CA -0.086 62.160 62.100 0.244 0.000 0.944 157 T CB 0.036 69.019 68.868 0.191 0.000 1.016 157 T HN 0.467 nan 8.240 nan 0.000 0.544 158 E N 1.658 121.939 120.200 0.134 0.000 2.474 158 E HA 0.199 4.558 4.350 0.016 0.000 0.195 158 E C -0.625 176.012 176.600 0.061 0.000 1.039 158 E CA 0.257 56.708 56.400 0.084 0.000 0.881 158 E CB 0.389 30.133 29.700 0.073 0.000 0.970 158 E HN 0.791 nan 8.360 nan 0.000 0.486 159 D N -0.910 119.534 120.400 0.074 0.000 2.596 159 D HA 0.338 4.987 4.640 0.016 0.000 0.234 159 D C -0.341 175.940 176.300 -0.031 0.000 1.181 159 D CA -0.828 53.167 54.000 -0.008 0.000 0.856 159 D CB 1.873 42.627 40.800 -0.077 0.000 1.498 159 D HN -0.158 nan 8.370 nan 0.000 0.446 160 V N -2.191 117.665 119.914 -0.097 0.000 3.096 160 V HA 0.766 4.896 4.120 0.016 0.000 0.319 160 V C -1.175 174.785 176.094 -0.224 0.000 1.103 160 V CA -0.582 61.669 62.300 -0.082 0.000 1.016 160 V CB 1.217 33.111 31.823 0.117 0.000 1.090 160 V HN 0.602 nan 8.190 nan 0.000 0.449 161 Y N -0.965 119.246 120.300 -0.147 0.000 2.524 161 Y HA 0.704 5.263 4.550 0.015 0.000 0.347 161 Y C -0.567 175.343 175.900 0.017 0.000 1.005 161 Y CA -0.681 57.434 58.100 0.025 0.000 1.025 161 Y CB 2.407 40.934 38.460 0.111 0.000 1.275 161 Y HN 0.762 nan 8.280 nan 0.000 0.460 162 D N 1.054 121.643 120.400 0.314 0.000 2.857 162 D HA 0.231 4.881 4.640 0.016 0.000 0.227 162 D C -1.508 174.888 176.300 0.160 0.000 1.192 162 D CA -0.350 53.783 54.000 0.222 0.000 0.857 162 D CB 2.736 43.633 40.800 0.163 0.000 1.645 162 D HN 0.513 nan 8.370 nan 0.000 0.482 163 c N 2.390 120.950 118.600 -0.067 0.000 2.255 163 c HA 0.453 5.033 4.570 0.016 0.000 0.326 163 c C 0.307 174.200 174.090 -0.329 0.000 1.258 163 c CA -0.516 55.510 56.329 -0.505 0.000 1.676 163 c CB -0.538 41.535 42.510 -0.730 0.000 2.314 163 c HN 0.513 nan 8.230 nan 0.000 0.509 164 R N 4.974 125.283 120.500 -0.319 0.000 2.229 164 R HA 0.647 4.997 4.340 0.016 0.000 0.332 164 R C -1.273 174.849 176.300 -0.296 0.000 0.989 164 R CA -0.274 55.690 56.100 -0.228 0.000 0.842 164 R CB 0.852 31.069 30.300 -0.138 0.000 1.119 164 R HN 0.686 nan 8.270 nan 0.000 0.456 165 V N 4.426 124.176 119.914 -0.274 0.000 2.417 165 V HA 0.321 4.451 4.120 0.016 0.000 0.291 165 V C -0.427 175.530 176.094 -0.229 0.000 1.024 165 V CA -0.709 61.406 62.300 -0.308 0.000 0.861 165 V CB 1.750 33.360 31.823 -0.356 0.000 0.985 165 V HN 0.800 nan 8.190 nan 0.000 0.436 166 E N 3.880 123.941 120.200 -0.231 0.000 2.165 166 E HA 0.516 4.876 4.350 0.016 0.000 0.266 166 E C -1.050 175.420 176.600 -0.217 0.000 0.889 166 E CA -0.533 55.758 56.400 -0.182 0.000 0.756 166 E CB 1.904 31.506 29.700 -0.163 0.000 1.131 166 E HN 0.728 nan 8.360 nan 0.000 0.411 167 H N 2.926 121.816 119.070 -0.300 0.000 2.930 167 H HA 0.068 4.633 4.556 0.016 0.000 0.371 167 H C -0.087 175.124 175.328 -0.194 0.000 1.169 167 H CA -0.675 55.149 56.048 -0.374 0.000 1.157 167 H CB 0.940 30.499 29.762 -0.337 0.000 1.789 167 H HN 0.672 nan 8.280 nan 0.000 0.547 168 W N 2.567 123.547 121.300 -0.532 0.000 2.331 168 W HA -0.077 4.594 4.660 0.017 0.000 0.291 168 W C 1.890 178.341 176.519 -0.114 0.000 1.214 168 W CA 1.531 58.691 57.345 -0.309 0.000 1.228 168 W CB -1.066 28.188 29.460 -0.343 0.000 1.135 168 W HN 0.770 nan 8.180 nan 0.000 0.537 169 G N -0.223 108.734 108.800 0.262 0.000 2.920 169 G HA2 0.186 4.156 3.960 0.016 0.000 0.208 169 G HA3 0.186 4.156 3.960 0.016 0.000 0.208 169 G C 0.336 175.340 174.900 0.174 0.000 1.159 169 G CA -0.230 45.036 45.100 0.277 0.000 0.784 169 G HN -0.016 nan 8.290 nan 0.000 0.535 170 L N 0.375 121.682 121.223 0.139 0.000 2.307 170 L HA 0.333 4.683 4.340 0.016 0.000 0.284 170 L C 0.404 177.299 176.870 0.041 0.000 1.023 170 L CA -0.743 54.132 54.840 0.057 0.000 0.810 170 L CB 1.868 43.936 42.059 0.015 0.000 1.231 170 L HN 0.012 nan 8.230 nan 0.000 0.423 171 D N 1.158 121.572 120.400 0.024 0.000 2.123 171 D HA -0.156 4.494 4.640 0.016 0.000 0.196 171 D C 0.058 176.364 176.300 0.009 0.000 0.992 171 D CA 1.437 55.447 54.000 0.017 0.000 0.833 171 D CB 0.289 41.094 40.800 0.008 0.000 0.954 171 D HN 0.682 nan 8.370 nan 0.000 0.455 172 E N -0.996 119.203 120.200 -0.002 0.000 2.429 172 E HA 0.498 4.857 4.350 0.016 0.000 0.276 172 E C -2.893 173.690 176.600 -0.028 0.000 0.953 172 E CA -2.285 54.108 56.400 -0.012 0.000 0.787 172 E CB 1.137 30.829 29.700 -0.013 0.000 1.307 172 E HN -0.282 nan 8.360 nan 0.000 0.458 173 P HA -0.015 nan 4.420 nan 0.000 0.264 173 P C -1.124 176.136 177.300 -0.067 0.000 1.183 173 P CA -0.251 62.811 63.100 -0.064 0.000 0.763 173 P CB 0.265 31.929 31.700 -0.060 0.000 0.807 174 L N 5.291 126.458 121.223 -0.093 0.000 2.257 174 L HA 0.330 4.680 4.340 0.016 0.000 0.290 174 L C -1.204 175.608 176.870 -0.098 0.000 1.044 174 L CA -0.312 54.474 54.840 -0.090 0.000 0.810 174 L CB 0.151 42.142 42.059 -0.113 0.000 1.193 174 L HN 0.124 nan 8.230 nan 0.000 0.425 175 L N 6.070 127.258 121.223 -0.059 0.000 2.265 175 L HA 0.490 4.839 4.340 0.016 0.000 0.289 175 L C 0.149 177.019 176.870 -0.000 0.000 1.033 175 L CA -0.105 54.712 54.840 -0.038 0.000 0.814 175 L CB 0.808 42.867 42.059 -0.001 0.000 1.203 175 L HN 0.400 nan 8.230 nan 0.000 0.423 176 K N 2.001 122.396 120.400 -0.008 0.000 2.211 176 K HA 0.326 4.656 4.320 0.016 0.000 0.275 176 K C -0.805 175.891 176.600 0.160 0.000 1.024 176 K CA -0.727 55.593 56.287 0.055 0.000 0.887 176 K CB 1.406 33.909 32.500 0.006 0.000 1.084 176 K HN 0.515 nan 8.250 nan 0.000 0.463 177 H N 0.987 120.116 119.070 0.098 0.000 2.483 177 H HA 0.383 4.949 4.556 0.016 0.000 0.338 177 H C -1.388 174.091 175.328 0.252 0.000 1.152 177 H CA -0.160 55.979 56.048 0.152 0.000 1.264 177 H CB 0.910 30.716 29.762 0.074 0.000 1.510 177 H HN 0.598 nan 8.280 nan 0.000 0.530 178 W N 4.574 125.693 121.300 -0.301 0.000 3.259 178 W HA 0.328 4.996 4.660 0.013 0.000 0.331 178 W C -1.696 174.697 176.519 -0.209 0.000 1.144 178 W CA -0.478 56.792 57.345 -0.125 0.000 1.227 178 W CB 1.263 30.705 29.460 -0.030 0.000 1.371 178 W HN 0.762 nan 8.180 nan 0.000 0.491 179 E N 4.396 123.955 120.200 -1.069 0.000 2.390 179 E HA 0.441 4.801 4.350 0.016 0.000 0.277 179 E C -1.695 174.125 176.600 -1.300 0.000 0.939 179 E CA -1.186 54.706 56.400 -0.845 0.000 0.769 179 E CB 2.320 31.857 29.700 -0.272 0.000 1.251 179 E HN 0.224 nan 8.360 nan 0.000 0.450 180 F N 2.413 121.887 119.950 -0.793 0.000 2.467 180 F HA 0.214 4.751 4.527 0.016 0.000 0.362 180 F C 0.449 176.137 175.800 -0.187 0.000 1.090 180 F CA -0.467 57.318 58.000 -0.358 0.000 1.202 180 F CB 0.538 39.611 39.000 0.122 0.000 1.113 180 F HN 0.491 nan 8.300 nan 0.000 0.541 181 D N 0.000 119.794 120.400 -1.010 0.000 6.856 181 D HA 0.000 4.650 4.640 0.016 0.000 0.175 181 D CA 0.000 53.542 54.000 -0.763 0.000 0.868 181 D CB 0.000 40.528 40.800 -0.453 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683