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 1d5z_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 PLLKHWEF 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 0.000 176.522 176.600 -0.130 0.000 1.382 3 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 3 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 4 E N -0.036 120.048 120.200 -0.195 0.000 2.475 4 E HA 0.144 4.495 4.350 0.001 0.000 0.205 4 E C -0.252 175.879 176.600 -0.781 0.000 0.822 4 E CA 0.101 56.253 56.400 -0.413 0.000 1.240 4 E CB 1.010 30.504 29.700 -0.343 0.000 1.222 4 E HN 0.311 nan 8.360 nan 0.000 0.581 5 H N -0.472 118.545 119.070 -0.088 0.000 3.046 5 H HA 0.440 4.997 4.556 0.001 0.000 0.361 5 H C -1.205 174.014 175.328 -0.181 0.000 1.235 5 H CA -0.577 55.347 56.048 -0.207 0.000 1.146 5 H CB 2.081 31.761 29.762 -0.136 0.000 1.859 5 H HN -0.173 nan 8.280 nan 0.000 0.548 6 V N 3.456 123.277 119.914 -0.155 0.000 2.623 6 V HA 0.365 4.485 4.120 0.001 0.000 0.304 6 V C -0.073 175.959 176.094 -0.103 0.000 1.054 6 V CA -0.545 61.696 62.300 -0.098 0.000 0.882 6 V CB 2.210 33.972 31.823 -0.102 0.000 1.002 6 V HN 0.516 nan 8.190 nan 0.000 0.424 7 I N 5.730 126.308 120.570 0.013 0.000 2.378 7 I HA 0.549 4.719 4.170 0.001 0.000 0.291 7 I C -0.753 175.331 176.117 -0.056 0.000 0.992 7 I CA -0.390 60.959 61.300 0.082 0.000 1.154 7 I CB 1.697 39.836 38.000 0.231 0.000 1.315 7 I HN 0.424 nan 8.210 nan 0.000 0.448 8 I N 5.852 126.336 120.570 -0.144 0.000 2.436 8 I HA 0.271 4.441 4.170 0.001 0.000 0.289 8 I C -0.302 175.470 176.117 -0.574 0.000 1.010 8 I CA -0.608 60.527 61.300 -0.276 0.000 1.098 8 I CB 2.034 39.928 38.000 -0.177 0.000 1.266 8 I HN 0.571 nan 8.210 nan 0.000 0.434 9 Q N 5.705 125.050 119.800 -0.759 0.000 2.390 9 Q HA 0.631 4.972 4.340 0.001 0.000 0.249 9 Q C -1.020 174.610 176.000 -0.618 0.000 0.996 9 Q CA -0.539 54.605 55.803 -1.098 0.000 0.899 9 Q CB 1.279 29.392 28.738 -1.042 0.000 1.216 9 Q HN 0.799 nan 8.270 nan 0.000 0.465 10 A N 4.743 127.247 122.820 -0.528 0.000 2.317 10 A HA 0.636 4.957 4.320 0.001 0.000 0.327 10 A C -1.012 176.412 177.584 -0.266 0.000 1.178 10 A CA -0.573 51.301 52.037 -0.273 0.000 0.817 10 A CB 0.942 19.872 19.000 -0.116 0.000 1.189 10 A HN 0.858 nan 8.150 nan 0.000 0.489 11 E N 0.533 120.675 120.200 -0.097 0.000 2.408 11 E HA 0.749 5.099 4.350 0.001 0.000 0.275 11 E C -1.364 175.357 176.600 0.201 0.000 0.935 11 E CA -0.650 55.736 56.400 -0.024 0.000 0.775 11 E CB 2.324 32.034 29.700 0.017 0.000 1.277 11 E HN 0.767 nan 8.360 nan 0.000 0.455 12 F N -0.888 119.152 119.950 0.150 0.000 2.703 12 F HA 0.638 5.165 4.527 0.001 0.000 0.308 12 F C -2.208 173.696 175.800 0.173 0.000 1.126 12 F CA -1.175 56.919 58.000 0.156 0.000 0.959 12 F CB 1.063 40.163 39.000 0.166 0.000 1.297 12 F HN 0.515 nan 8.300 nan 0.000 0.441 13 Y N 3.044 123.605 120.300 0.435 0.000 2.421 13 Y HA 0.757 5.307 4.550 0.000 0.000 0.339 13 Y C -2.074 173.981 175.900 0.258 0.000 0.996 13 Y CA -1.282 56.994 58.100 0.294 0.000 1.046 13 Y CB 1.984 40.538 38.460 0.156 0.000 1.226 13 Y HN 0.962 nan 8.280 nan 0.000 0.445 14 L N 6.450 127.521 121.223 -0.253 0.000 2.356 14 L HA 0.598 4.938 4.340 0.001 0.000 0.277 14 L C -1.587 175.202 176.870 -0.136 0.000 0.996 14 L CA -0.331 54.442 54.840 -0.112 0.000 0.822 14 L CB 1.378 43.360 42.059 -0.128 0.000 1.256 14 L HN 0.678 nan 8.230 nan 0.000 0.413 15 N N 4.881 123.606 118.700 0.040 0.000 2.430 15 N HA 0.575 5.315 4.740 0.001 0.000 0.298 15 N C -2.070 173.451 175.510 0.019 0.000 1.130 15 N CA -1.518 51.577 53.050 0.075 0.000 0.894 15 N CB 1.812 40.390 38.487 0.152 0.000 1.209 15 N HN 0.454 nan 8.380 nan 0.000 0.503 16 P HA 0.119 nan 4.420 nan 0.000 0.245 16 P C -0.154 177.161 177.300 0.025 0.000 1.206 16 P CA 0.473 63.590 63.100 0.028 0.000 0.781 16 P CB 0.499 32.199 31.700 -0.001 0.000 0.994 17 D N 0.970 121.375 120.400 0.008 0.000 2.203 17 D HA -0.195 4.445 4.640 0.001 0.000 0.199 17 D C 0.851 177.138 176.300 -0.022 0.000 0.997 17 D CA 1.054 55.063 54.000 0.015 0.000 0.863 17 D CB -0.475 40.344 40.800 0.032 0.000 0.928 17 D HN 0.204 nan 8.370 nan 0.000 0.458 18 Q N -1.251 118.494 119.800 -0.092 0.000 2.489 18 Q HA -0.187 4.153 4.340 0.001 0.000 0.259 18 Q C -0.606 175.237 176.000 -0.261 0.000 0.934 18 Q CA 0.608 56.345 55.803 -0.109 0.000 1.131 18 Q CB -2.056 26.735 28.738 0.089 0.000 1.472 18 Q HN 0.483 nan 8.270 nan 0.000 0.560 19 S N -0.966 114.551 115.700 -0.306 0.000 2.616 19 S HA 0.822 5.292 4.470 0.001 0.000 0.277 19 S C 0.404 174.830 174.600 -0.290 0.000 1.234 19 S CA 0.019 58.115 58.200 -0.173 0.000 1.028 19 S CB 2.272 65.460 63.200 -0.021 0.000 0.988 19 S HN 0.408 nan 8.310 nan 0.000 0.522 20 G N -0.046 108.667 108.800 -0.146 0.000 2.694 20 G HA2 0.631 4.591 3.960 0.001 0.000 0.290 20 G HA3 0.631 4.591 3.960 0.001 0.000 0.290 20 G C -1.779 172.891 174.900 -0.384 0.000 1.386 20 G CA -0.784 44.201 45.100 -0.192 0.000 0.872 20 G HN 0.864 nan 8.290 nan 0.000 0.475 21 E N -1.042 118.783 120.200 -0.625 0.000 2.392 21 E HA 0.598 4.949 4.350 0.001 0.000 0.279 21 E C -2.284 174.226 176.600 -0.150 0.000 0.964 21 E CA -0.823 55.283 56.400 -0.490 0.000 0.777 21 E CB 2.666 31.785 29.700 -0.968 0.000 1.249 21 E HN 0.388 nan 8.360 nan 0.000 0.449 22 F N 4.811 124.710 119.950 -0.085 0.000 2.653 22 F HA 0.512 5.039 4.527 0.001 0.000 0.327 22 F C -1.515 174.301 175.800 0.026 0.000 1.195 22 F CA -0.521 57.487 58.000 0.015 0.000 0.993 22 F CB 1.191 40.264 39.000 0.121 0.000 1.259 22 F HN 0.543 nan 8.300 nan 0.000 0.478 23 M N 4.375 123.798 119.600 -0.295 0.000 2.622 23 M HA 0.660 5.140 4.480 0.001 0.000 0.276 23 M C -2.358 173.643 176.300 -0.499 0.000 1.265 23 M CA -0.675 54.456 55.300 -0.281 0.000 0.850 23 M CB 1.786 34.345 32.600 -0.069 0.000 1.720 23 M HN 0.292 nan 8.290 nan 0.000 0.465 24 F N 0.981 120.429 119.950 -0.836 0.000 2.482 24 F HA 0.663 5.191 4.527 0.001 0.000 0.331 24 F C -0.572 175.070 175.800 -0.263 0.000 1.115 24 F CA -0.260 57.388 58.000 -0.587 0.000 0.955 24 F CB 1.456 40.019 39.000 -0.728 0.000 1.136 24 F HN 0.723 nan 8.300 nan 0.000 0.452 25 D N 3.519 123.901 120.400 -0.029 0.000 2.498 25 D HA 0.250 4.891 4.640 0.001 0.000 0.247 25 D C -1.784 174.616 176.300 0.167 0.000 1.070 25 D CA -0.272 53.773 54.000 0.074 0.000 0.842 25 D CB 1.797 42.602 40.800 0.008 0.000 1.361 25 D HN 0.342 nan 8.370 nan 0.000 0.484 26 F N 3.182 123.173 119.950 0.069 0.000 2.499 26 F HA 0.228 4.755 4.527 0.001 0.000 0.333 26 F C -0.201 175.648 175.800 0.082 0.000 1.138 26 F CA -0.675 57.367 58.000 0.070 0.000 0.945 26 F CB 0.789 39.824 39.000 0.059 0.000 1.181 26 F HN 0.257 nan 8.300 nan 0.000 0.435 27 D N 4.473 124.598 120.400 -0.459 0.000 2.737 27 D HA -0.188 4.453 4.640 0.001 0.000 0.233 27 D C 1.256 177.527 176.300 -0.048 0.000 1.155 27 D CA 1.895 55.719 54.000 -0.294 0.000 0.667 27 D CB -1.179 39.399 40.800 -0.371 0.000 1.060 27 D HN 1.252 nan 8.370 nan 0.000 0.427 28 G N -1.147 107.657 108.800 0.006 0.000 2.195 28 G HA2 -0.271 3.689 3.960 0.001 0.000 0.246 28 G HA3 -0.271 3.689 3.960 0.001 0.000 0.246 28 G C -0.159 174.826 174.900 0.143 0.000 0.984 28 G CA 0.263 45.408 45.100 0.074 0.000 0.633 28 G HN 0.467 nan 8.290 nan 0.000 0.525 29 D N 0.695 121.200 120.400 0.176 0.000 2.185 29 D HA 0.390 5.031 4.640 0.001 0.000 0.247 29 D C 0.010 176.455 176.300 0.243 0.000 1.027 29 D CA -0.385 53.742 54.000 0.211 0.000 0.861 29 D CB 1.504 42.447 40.800 0.238 0.000 1.202 29 D HN 0.390 nan 8.370 nan 0.000 0.453 30 E N 2.424 122.763 120.200 0.231 0.000 2.299 30 E HA 0.062 4.412 4.350 0.001 0.000 0.272 30 E C 0.811 177.611 176.600 0.333 0.000 1.043 30 E CA -0.230 56.310 56.400 0.233 0.000 0.895 30 E CB 0.654 30.489 29.700 0.225 0.000 1.011 30 E HN 0.428 nan 8.360 nan 0.000 0.432 31 I N 4.987 125.741 120.570 0.305 0.000 2.296 31 I HA 0.001 4.172 4.170 0.001 0.000 0.242 31 I C 0.638 177.124 176.117 0.614 0.000 1.087 31 I CA 0.669 62.253 61.300 0.473 0.000 1.393 31 I CB -0.089 38.126 38.000 0.358 0.000 1.093 31 I HN 0.458 nan 8.210 nan 0.000 0.421 32 F N -0.071 120.014 119.950 0.224 0.000 2.773 32 F HA 0.517 5.044 4.527 0.001 0.000 0.314 32 F C -0.901 174.936 175.800 0.062 0.000 1.160 32 F CA -1.231 56.767 58.000 -0.003 0.000 0.920 32 F CB 0.886 39.563 39.000 -0.538 0.000 1.323 32 F HN -0.004 nan 8.300 nan 0.000 0.457 33 H N -0.630 118.561 119.070 0.202 0.000 2.985 33 H HA 0.795 5.351 4.556 0.001 0.000 0.360 33 H C -2.026 173.489 175.328 0.312 0.000 1.221 33 H CA -1.203 54.953 56.048 0.180 0.000 1.121 33 H CB 1.505 31.333 29.762 0.111 0.000 1.854 33 H HN 0.689 nan 8.280 nan 0.000 0.551 34 V N 1.798 121.958 119.914 0.411 0.000 2.394 34 V HA 0.050 4.170 4.120 0.001 0.000 0.282 34 V C 0.233 176.466 176.094 0.232 0.000 1.031 34 V CA -0.538 61.908 62.300 0.243 0.000 0.881 34 V CB 1.166 33.131 31.823 0.236 0.000 0.982 34 V HN 0.745 nan 8.190 nan 0.000 0.451 35 D N 4.820 125.287 120.400 0.111 0.000 2.374 35 D HA 0.213 4.853 4.640 0.001 0.000 0.240 35 D C 0.918 177.270 176.300 0.087 0.000 1.229 35 D CA -0.094 53.984 54.000 0.130 0.000 0.895 35 D CB 1.256 42.102 40.800 0.076 0.000 1.046 35 D HN 0.504 nan 8.370 nan 0.000 0.498 36 M N 2.518 122.178 119.600 0.101 0.000 2.460 36 M HA -0.086 4.394 4.480 0.001 0.000 0.263 36 M C 1.843 178.175 176.300 0.054 0.000 1.071 36 M CA 0.814 56.157 55.300 0.071 0.000 1.096 36 M CB 0.208 32.860 32.600 0.086 0.000 1.408 36 M HN 0.450 nan 8.290 nan 0.000 0.463 37 A N 0.672 123.527 122.820 0.059 0.000 1.878 37 A HA -0.040 4.280 4.320 0.001 0.000 0.213 37 A C 2.013 179.616 177.584 0.033 0.000 1.192 37 A CA 1.007 53.072 52.037 0.047 0.000 0.619 37 A CB -0.174 18.858 19.000 0.054 0.000 0.837 37 A HN 0.374 nan 8.150 nan 0.000 0.446 38 K N -0.300 120.120 120.400 0.033 0.000 2.418 38 K HA 0.088 4.409 4.320 0.001 0.000 0.195 38 K C -0.440 176.162 176.600 0.004 0.000 1.035 38 K CA 0.312 56.610 56.287 0.019 0.000 1.003 38 K CB 0.043 32.555 32.500 0.021 0.000 0.793 38 K HN 0.368 nan 8.250 nan 0.000 0.494 39 K N 2.029 122.432 120.400 0.005 0.000 3.419 39 K HA -0.211 4.109 4.320 0.001 0.000 0.272 39 K C -0.848 175.730 176.600 -0.035 0.000 0.973 39 K CA 0.906 57.183 56.287 -0.016 0.000 0.749 39 K CB -1.587 30.898 32.500 -0.025 0.000 1.403 39 K HN 0.549 nan 8.250 nan 0.000 0.456 40 E N -1.070 119.111 120.200 -0.033 0.000 2.367 40 E HA 0.408 4.758 4.350 0.001 0.000 0.273 40 E C -0.923 175.614 176.600 -0.105 0.000 0.903 40 E CA -1.109 55.255 56.400 -0.061 0.000 0.764 40 E CB 1.685 31.359 29.700 -0.043 0.000 1.252 40 E HN -0.012 nan 8.360 nan 0.000 0.446 41 T N 1.600 116.044 114.554 -0.184 0.000 2.761 41 T HA 0.229 4.579 4.350 0.001 0.000 0.296 41 T C -0.273 174.142 174.700 -0.474 0.000 0.934 41 T CA -0.439 61.426 62.100 -0.391 0.000 1.091 41 T CB 0.655 69.120 68.868 -0.672 0.000 0.896 41 T HN 0.314 nan 8.240 nan 0.000 0.515 42 V N 4.943 124.573 119.914 -0.473 0.000 2.288 42 V HA 0.229 4.349 4.120 0.001 0.000 0.266 42 V C -0.261 175.664 176.094 -0.282 0.000 1.048 42 V CA -1.216 60.843 62.300 -0.401 0.000 0.842 42 V CB -0.295 31.149 31.823 -0.632 0.000 1.064 42 V HN 0.847 nan 8.190 nan 0.000 0.472 43 W N 3.625 124.946 121.300 0.035 0.000 2.210 43 W HA 0.308 4.969 4.660 0.001 0.000 0.330 43 W C 1.594 178.155 176.519 0.070 0.000 1.334 43 W CA -0.412 57.021 57.345 0.146 0.000 1.227 43 W CB 0.411 29.928 29.460 0.097 0.000 1.178 43 W HN 0.436 nan 8.180 nan 0.000 0.560 44 R N 2.031 122.758 120.500 0.378 0.000 2.081 44 R HA 0.008 4.348 4.340 0.001 0.000 0.235 44 R C 0.010 176.248 176.300 -0.103 0.000 1.131 44 R CA 1.489 57.688 56.100 0.165 0.000 0.960 44 R CB -0.382 30.069 30.300 0.251 0.000 0.856 44 R HN 0.530 nan 8.270 nan 0.000 0.436 45 L N 1.000 121.936 121.223 -0.478 0.000 2.356 45 L HA 0.264 4.604 4.340 0.001 0.000 0.277 45 L C 0.951 177.520 176.870 -0.503 0.000 0.996 45 L CA -0.653 53.782 54.840 -0.674 0.000 0.822 45 L CB 1.909 43.251 42.059 -1.195 0.000 1.256 45 L HN 0.156 nan 8.230 nan 0.000 0.413 46 E N 2.773 122.817 120.200 -0.260 0.000 2.086 46 E HA -0.323 4.027 4.350 0.001 0.000 0.200 46 E C 1.409 177.826 176.600 -0.306 0.000 1.012 46 E CA 2.392 58.685 56.400 -0.177 0.000 0.812 46 E CB -0.125 29.493 29.700 -0.137 0.000 0.743 46 E HN 0.730 nan 8.360 nan 0.000 0.453 47 E N 0.199 120.192 120.200 -0.344 0.000 2.187 47 E HA -0.268 4.083 4.350 0.001 0.000 0.199 47 E C 2.123 178.317 176.600 -0.676 0.000 1.004 47 E CA 1.451 57.585 56.400 -0.444 0.000 0.813 47 E CB -0.964 28.654 29.700 -0.137 0.000 0.736 47 E HN 0.535 nan 8.360 nan 0.000 0.468 48 F N 1.537 121.163 119.950 -0.540 0.000 2.161 48 F HA -0.099 4.429 4.527 0.001 0.000 0.300 48 F C 2.665 177.640 175.800 -1.374 0.000 1.089 48 F CA 0.378 57.963 58.000 -0.691 0.000 1.282 48 F CB -0.343 38.460 39.000 -0.329 0.000 1.010 48 F HN 0.224 nan 8.300 nan 0.000 0.485 49 G N 0.154 108.179 108.800 -1.292 0.000 2.498 49 G HA2 -0.209 3.751 3.960 0.001 0.000 0.219 49 G HA3 -0.209 3.751 3.960 0.001 0.000 0.219 49 G C 1.553 176.017 174.900 -0.727 0.000 1.119 49 G CA 0.230 44.547 45.100 -1.306 0.000 0.766 49 G HN 0.271 nan 8.290 nan 0.000 0.552 50 R N -0.937 119.074 120.500 -0.814 0.000 2.246 50 R HA 0.257 4.597 4.340 0.001 0.000 0.199 50 R C 1.514 177.539 176.300 -0.457 0.000 0.984 50 R CA 0.370 56.081 56.100 -0.648 0.000 1.015 50 R CB -0.059 29.787 30.300 -0.757 0.000 0.930 50 R HN 0.524 nan 8.270 nan 0.000 0.475 51 F N -0.959 118.830 119.950 -0.268 0.000 2.694 51 F HA 0.444 4.971 4.527 0.000 0.000 0.292 51 F C 0.898 176.553 175.800 -0.243 0.000 1.121 51 F CA -0.698 57.169 58.000 -0.223 0.000 1.352 51 F CB 0.562 39.438 39.000 -0.206 0.000 1.107 51 F HN -0.069 nan 8.300 nan 0.000 0.597 52 A N 0.040 122.711 122.820 -0.248 0.000 2.583 52 A HA 0.763 5.083 4.320 0.001 0.000 0.289 52 A C -0.761 176.742 177.584 -0.136 0.000 1.151 52 A CA -0.284 51.648 52.037 -0.176 0.000 0.695 52 A CB 1.245 20.159 19.000 -0.144 0.000 1.290 52 A HN 0.042 nan 8.150 nan 0.000 0.419 53 S N -0.876 114.892 115.700 0.113 0.000 2.618 53 S HA 0.885 5.355 4.470 0.001 0.000 0.277 53 S C -1.204 173.569 174.600 0.288 0.000 1.138 53 S CA -0.558 57.797 58.200 0.258 0.000 0.844 53 S CB 1.680 64.935 63.200 0.092 0.000 1.127 53 S HN 1.970 nan 8.310 nan 0.000 0.474 54 F N 0.506 120.434 119.950 -0.037 0.000 2.639 54 F HA 0.436 4.963 4.527 0.000 0.000 0.320 54 F C -1.389 174.270 175.800 -0.234 0.000 1.128 54 F CA -0.518 57.331 58.000 -0.252 0.000 1.037 54 F CB 1.636 40.205 39.000 -0.717 0.000 1.288 54 F HN 0.647 nan 8.300 nan 0.000 0.463 55 E N 5.039 124.627 120.200 -1.019 0.000 1.865 55 E HA 0.309 4.659 4.350 0.001 0.000 0.269 55 E C 0.916 176.947 176.600 -0.949 0.000 1.177 55 E CA 0.410 56.364 56.400 -0.743 0.000 0.932 55 E CB 1.185 30.568 29.700 -0.528 0.000 1.066 55 E HN 0.787 nan 8.360 nan 0.000 0.405 56 A N 4.011 126.537 122.820 -0.491 0.000 1.903 56 A HA -0.322 3.998 4.320 0.001 0.000 0.219 56 A C 1.915 179.361 177.584 -0.229 0.000 1.191 56 A CA 1.679 53.591 52.037 -0.208 0.000 0.638 56 A CB -0.300 18.641 19.000 -0.097 0.000 0.823 56 A HN 0.590 nan 8.150 nan 0.000 0.451 57 Q N -1.063 118.602 119.800 -0.225 0.000 2.234 57 Q HA -0.143 4.198 4.340 0.001 0.000 0.206 57 Q C 2.097 177.984 176.000 -0.188 0.000 0.980 57 Q CA 1.036 56.740 55.803 -0.166 0.000 0.869 57 Q CB -0.511 28.148 28.738 -0.131 0.000 0.912 57 Q HN 0.730 nan 8.270 nan 0.000 0.436 58 G N 0.782 109.410 108.800 -0.285 0.000 2.470 58 G HA2 -0.198 3.762 3.960 0.001 0.000 0.220 58 G HA3 -0.198 3.762 3.960 0.001 0.000 0.220 58 G C 1.442 176.230 174.900 -0.186 0.000 1.121 58 G CA 0.749 45.715 45.100 -0.224 0.000 0.766 58 G HN 0.421 nan 8.290 nan 0.000 0.553 59 A N 0.325 122.962 122.820 -0.304 0.000 1.969 59 A HA 0.136 4.456 4.320 0.001 0.000 0.218 59 A C 2.256 179.744 177.584 -0.160 0.000 1.169 59 A CA 1.064 52.797 52.037 -0.506 0.000 0.635 59 A CB -0.264 18.219 19.000 -0.861 0.000 0.810 59 A HN 0.298 nan 8.150 nan 0.000 0.445 60 L N -0.443 120.728 121.223 -0.087 0.000 2.191 60 L HA -0.138 4.202 4.340 0.001 0.000 0.212 60 L C 2.898 179.777 176.870 0.015 0.000 1.103 60 L CA 1.569 56.405 54.840 -0.008 0.000 0.769 60 L CB -0.662 41.391 42.059 -0.010 0.000 0.908 60 L HN 0.397 nan 8.230 nan 0.000 0.438 61 A N -0.236 122.585 122.820 0.002 0.000 1.902 61 A HA -0.236 4.084 4.320 0.001 0.000 0.217 61 A C 2.145 179.767 177.584 0.062 0.000 1.181 61 A CA 2.093 54.145 52.037 0.024 0.000 0.623 61 A CB -0.698 18.314 19.000 0.020 0.000 0.818 61 A HN 0.489 nan 8.150 nan 0.000 0.443 62 N N 0.200 118.968 118.700 0.113 0.000 2.084 62 N HA -0.099 4.641 4.740 0.001 0.000 0.190 62 N C 1.442 177.048 175.510 0.161 0.000 1.030 62 N CA 1.593 54.754 53.050 0.184 0.000 0.849 62 N CB -0.270 38.437 38.487 0.367 0.000 1.012 62 N HN 0.368 nan 8.380 nan 0.000 0.423 63 I N 0.918 121.591 120.570 0.171 0.000 2.361 63 I HA -0.136 4.034 4.170 0.001 0.000 0.251 63 I C 2.151 178.293 176.117 0.042 0.000 1.133 63 I CA 0.726 62.125 61.300 0.165 0.000 1.413 63 I CB -1.585 36.537 38.000 0.203 0.000 1.073 63 I HN 0.101 nan 8.210 nan 0.000 0.424 64 A N 0.621 123.451 122.820 0.016 0.000 1.898 64 A HA -0.107 4.213 4.320 0.001 0.000 0.216 64 A C 2.543 180.086 177.584 -0.067 0.000 1.181 64 A CA 1.531 53.539 52.037 -0.049 0.000 0.620 64 A CB -0.845 18.144 19.000 -0.017 0.000 0.819 64 A HN 0.234 nan 8.150 nan 0.000 0.442 65 V N 0.719 120.626 119.914 -0.013 0.000 2.427 65 V HA -0.211 3.910 4.120 0.001 0.000 0.248 65 V C 2.067 178.149 176.094 -0.020 0.000 1.051 65 V CA 2.176 64.471 62.300 -0.008 0.000 1.048 65 V CB -0.793 31.047 31.823 0.027 0.000 0.666 65 V HN 0.491 nan 8.190 nan 0.000 0.456 66 D N -0.013 120.391 120.400 0.006 0.000 2.144 66 D HA -0.184 4.457 4.640 0.001 0.000 0.199 66 D C 2.121 178.383 176.300 -0.063 0.000 0.984 66 D CA 1.322 55.343 54.000 0.034 0.000 0.834 66 D CB -0.186 40.699 40.800 0.141 0.000 0.955 66 D HN 0.427 nan 8.370 nan 0.000 0.465 67 K N 0.787 121.002 120.400 -0.309 0.000 2.026 67 K HA -0.100 4.221 4.320 0.001 0.000 0.208 67 K C 2.062 178.511 176.600 -0.252 0.000 1.048 67 K CA 1.262 57.171 56.287 -0.629 0.000 0.929 67 K CB -0.053 31.838 32.500 -1.016 0.000 0.713 67 K HN 0.011 nan 8.250 nan 0.000 0.439 68 A N 1.905 124.624 122.820 -0.168 0.000 1.883 68 A HA -0.220 4.101 4.320 0.001 0.000 0.217 68 A C 1.851 179.402 177.584 -0.055 0.000 1.186 68 A CA 1.938 53.922 52.037 -0.089 0.000 0.624 68 A CB -0.765 18.198 19.000 -0.061 0.000 0.822 68 A HN 0.426 nan 8.150 nan 0.000 0.444 69 N N -0.229 118.447 118.700 -0.039 0.000 2.120 69 N HA -0.145 4.595 4.740 0.001 0.000 0.188 69 N C 1.615 177.118 175.510 -0.011 0.000 1.024 69 N CA 1.528 54.568 53.050 -0.017 0.000 0.852 69 N CB -0.617 37.872 38.487 0.002 0.000 1.003 69 N HN 0.436 nan 8.380 nan 0.000 0.424 70 L N 1.918 123.144 121.223 0.005 0.000 2.042 70 L HA -0.136 4.205 4.340 0.001 0.000 0.210 70 L C 1.848 178.718 176.870 -0.001 0.000 1.076 70 L CA 1.740 56.602 54.840 0.035 0.000 0.749 70 L CB -0.646 41.487 42.059 0.123 0.000 0.893 70 L HN 0.130 nan 8.230 nan 0.000 0.432 71 E N -0.441 119.749 120.200 -0.017 0.000 2.072 71 E HA -0.205 4.146 4.350 0.001 0.000 0.191 71 E C 2.263 178.825 176.600 -0.064 0.000 0.985 71 E CA 1.647 58.030 56.400 -0.030 0.000 0.801 71 E CB -0.200 29.488 29.700 -0.019 0.000 0.750 71 E HN 0.581 nan 8.360 nan 0.000 0.452 72 I N 0.619 121.158 120.570 -0.052 0.000 2.179 72 I HA -0.270 3.900 4.170 0.001 0.000 0.242 72 I C 2.284 178.352 176.117 -0.081 0.000 1.088 72 I CA 0.797 62.062 61.300 -0.058 0.000 1.357 72 I CB -0.200 37.777 38.000 -0.038 0.000 1.051 72 I HN 0.189 nan 8.210 nan 0.000 0.409 73 M N -0.144 119.415 119.600 -0.067 0.000 2.229 73 M HA -0.106 4.375 4.480 0.001 0.000 0.264 73 M C 2.392 178.620 176.300 -0.120 0.000 1.063 73 M CA 1.628 56.885 55.300 -0.073 0.000 1.114 73 M CB -1.704 30.872 32.600 -0.040 0.000 1.387 73 M HN 0.188 nan 8.290 nan 0.000 0.420 74 T N 0.676 115.144 114.554 -0.143 0.000 2.684 74 T HA -0.169 4.182 4.350 0.001 0.000 0.267 74 T C 2.008 176.413 174.700 -0.493 0.000 1.036 74 T CA 1.445 63.406 62.100 -0.232 0.000 1.148 74 T CB -0.067 68.696 68.868 -0.175 0.000 0.863 74 T HN 0.356 nan 8.240 nan 0.000 0.436 75 K N 0.612 120.713 120.400 -0.499 0.000 2.057 75 K HA -0.004 4.317 4.320 0.001 0.000 0.206 75 K C 2.561 178.971 176.600 -0.316 0.000 1.050 75 K CA 0.913 56.832 56.287 -0.613 0.000 0.935 75 K CB -0.043 32.284 32.500 -0.288 0.000 0.715 75 K HN 0.179 nan 8.250 nan 0.000 0.439 76 R N 0.244 120.633 120.500 -0.185 0.000 2.127 76 R HA -0.084 4.256 4.340 0.001 0.000 0.238 76 R C 2.107 178.354 176.300 -0.087 0.000 1.134 76 R CA 1.659 57.698 56.100 -0.101 0.000 0.975 76 R CB -0.160 30.097 30.300 -0.071 0.000 0.865 76 R HN 0.239 nan 8.270 nan 0.000 0.447 77 S N 0.196 115.826 115.700 -0.116 0.000 2.631 77 S HA -0.023 4.447 4.470 0.001 0.000 0.217 77 S C 0.400 174.972 174.600 -0.046 0.000 0.958 77 S CA 0.112 58.270 58.200 -0.069 0.000 0.920 77 S CB -0.062 63.100 63.200 -0.064 0.000 0.776 77 S HN 0.404 nan 8.310 nan 0.000 0.517 78 N N 1.151 119.809 118.700 -0.069 0.000 2.738 78 N HA -0.261 4.479 4.740 0.001 0.000 0.249 78 N C -0.945 174.693 175.510 0.212 0.000 1.047 78 N CA 0.806 53.908 53.050 0.088 0.000 0.707 78 N CB -2.604 35.943 38.487 0.099 0.000 0.937 78 N HN 0.602 nan 8.380 nan 0.000 0.545 79 Y N -3.228 117.071 120.300 -0.001 0.000 3.305 79 Y HA -0.290 4.260 4.550 -0.001 0.000 0.212 79 Y C 0.502 176.399 175.900 -0.006 0.000 1.248 79 Y CA 1.073 59.171 58.100 -0.003 0.000 1.359 79 Y CB -2.530 35.926 38.460 -0.006 0.000 1.407 79 Y HN 0.263 nan 8.280 nan 0.000 0.572 80 T N 3.235 117.821 114.554 0.053 0.000 2.727 80 T HA 0.322 4.673 4.350 0.001 0.000 0.295 80 T C -1.239 173.478 174.700 0.027 0.000 0.915 80 T CA -1.001 61.122 62.100 0.039 0.000 1.066 80 T CB 0.916 69.793 68.868 0.016 0.000 0.891 80 T HN 0.155 nan 8.240 nan 0.000 0.516 81 P HA 0.382 nan 4.420 nan 0.000 0.276 81 P C -0.040 177.269 177.300 0.015 0.000 1.261 81 P CA -0.802 62.308 63.100 0.018 0.000 0.800 81 P CB 0.979 32.683 31.700 0.006 0.000 1.066 82 I N -0.113 120.467 120.570 0.016 0.000 2.581 82 I HA 0.116 4.286 4.170 0.001 0.000 0.288 82 I C -0.154 175.986 176.117 0.037 0.000 1.047 82 I CA -0.086 61.232 61.300 0.029 0.000 1.374 82 I CB 0.844 38.867 38.000 0.039 0.000 1.423 82 I HN 0.239 nan 8.210 nan 0.000 0.549 83 T N 6.502 121.084 114.554 0.046 0.000 2.771 83 T HA 0.248 4.598 4.350 0.001 0.000 0.291 83 T C -0.121 174.634 174.700 0.091 0.000 0.954 83 T CA -0.561 61.571 62.100 0.053 0.000 1.045 83 T CB 0.141 69.034 68.868 0.041 0.000 0.917 83 T HN 0.507 nan 8.240 nan 0.000 0.484 84 N N 2.243 121.015 118.700 0.119 0.000 2.407 84 N HA 0.122 4.863 4.740 0.001 0.000 0.250 84 N C -0.627 174.991 175.510 0.180 0.000 1.236 84 N CA 0.042 53.216 53.050 0.207 0.000 0.879 84 N CB 0.713 39.344 38.487 0.239 0.000 1.088 84 N HN 0.281 nan 8.380 nan 0.000 0.450 85 V N 4.428 124.472 119.914 0.216 0.000 2.380 85 V HA 0.273 4.393 4.120 0.001 0.000 0.286 85 V C -2.062 174.064 176.094 0.053 0.000 1.015 85 V CA -1.634 60.731 62.300 0.109 0.000 0.834 85 V CB 1.781 33.644 31.823 0.068 0.000 1.009 85 V HN 0.572 nan 8.190 nan 0.000 0.428 86 P HA 0.204 nan 4.420 nan 0.000 0.269 86 P C -2.683 174.518 177.300 -0.164 0.000 1.209 86 P CA -1.161 61.882 63.100 -0.096 0.000 0.776 86 P CB 0.254 31.945 31.700 -0.015 0.000 0.876 87 P HA 0.183 nan 4.420 nan 0.000 0.282 87 P C -0.442 176.746 177.300 -0.188 0.000 1.249 87 P CA -0.251 62.712 63.100 -0.229 0.000 0.806 87 P CB 0.776 32.167 31.700 -0.515 0.000 0.984 88 E N 1.526 121.629 120.200 -0.162 0.000 2.197 88 E HA 0.448 4.798 4.350 0.001 0.000 0.281 88 E C -1.134 175.344 176.600 -0.204 0.000 0.995 88 E CA -0.991 55.324 56.400 -0.142 0.000 0.808 88 E CB 1.017 30.656 29.700 -0.101 0.000 1.093 88 E HN 0.068 nan 8.360 nan 0.000 0.394 89 V N 3.474 123.290 119.914 -0.163 0.000 2.459 89 V HA 0.428 4.549 4.120 0.001 0.000 0.295 89 V C -0.270 175.785 176.094 -0.065 0.000 1.029 89 V CA -0.606 61.590 62.300 -0.172 0.000 0.874 89 V CB 1.859 33.564 31.823 -0.197 0.000 0.985 89 V HN 0.858 nan 8.190 nan 0.000 0.438 90 T N 3.605 118.156 114.554 -0.005 0.000 2.886 90 T HA 0.623 4.973 4.350 0.001 0.000 0.292 90 T C -0.764 174.014 174.700 0.130 0.000 1.012 90 T CA -0.443 61.720 62.100 0.104 0.000 0.982 90 T CB 1.920 70.914 68.868 0.210 0.000 1.018 90 T HN 0.342 nan 8.240 nan 0.000 0.451 91 V N 5.163 125.164 119.914 0.145 0.000 2.448 91 V HA 0.745 4.865 4.120 0.001 0.000 0.295 91 V C -0.281 175.930 176.094 0.194 0.000 1.025 91 V CA -0.710 61.693 62.300 0.172 0.000 0.859 91 V CB 1.185 33.124 31.823 0.193 0.000 0.988 91 V HN 0.800 nan 8.190 nan 0.000 0.431 92 L N 2.563 123.869 121.223 0.138 0.000 2.397 92 L HA 0.967 5.307 4.340 0.001 0.000 0.251 92 L C -0.233 176.625 176.870 -0.020 0.000 1.064 92 L CA -0.731 54.172 54.840 0.105 0.000 0.859 92 L CB 2.452 44.591 42.059 0.133 0.000 1.468 92 L HN 0.590 nan 8.230 nan 0.000 0.411 93 T N -2.838 111.703 114.554 -0.023 0.000 2.929 93 T HA 0.265 4.615 4.350 0.001 0.000 0.284 93 T C 0.468 175.185 174.700 0.029 0.000 1.014 93 T CA -0.561 61.507 62.100 -0.053 0.000 1.051 93 T CB 1.450 70.295 68.868 -0.039 0.000 1.028 93 T HN 0.757 nan 8.240 nan 0.000 0.485 94 N N 0.506 119.221 118.700 0.025 0.000 2.457 94 N HA -0.005 4.736 4.740 0.001 0.000 0.180 94 N C 0.150 175.665 175.510 0.009 0.000 1.050 94 N CA 0.258 53.325 53.050 0.029 0.000 0.906 94 N CB 0.135 38.632 38.487 0.016 0.000 0.968 94 N HN 0.699 nan 8.380 nan 0.000 0.445 95 S N -0.510 115.191 115.700 0.002 0.000 2.579 95 S HA 0.585 5.056 4.470 0.001 0.000 0.272 95 S C -2.934 171.687 174.600 0.035 0.000 1.141 95 S CA -1.242 56.960 58.200 0.004 0.000 0.843 95 S CB 1.495 64.676 63.200 -0.032 0.000 1.122 95 S HN -0.135 nan 8.310 nan 0.000 0.468 96 P HA 0.110 nan 4.420 nan 0.000 0.265 96 P C -1.004 176.360 177.300 0.107 0.000 1.187 96 P CA -0.224 62.932 63.100 0.094 0.000 0.766 96 P CB 0.248 31.994 31.700 0.077 0.000 0.820 97 V N 3.714 123.753 119.914 0.209 0.000 2.461 97 V HA 0.213 4.333 4.120 0.001 0.000 0.275 97 V C 0.441 176.684 176.094 0.249 0.000 1.047 97 V CA 0.285 62.743 62.300 0.264 0.000 0.955 97 V CB 0.314 32.482 31.823 0.575 0.000 0.988 97 V HN 0.518 nan 8.190 nan 0.000 0.471 98 E N 3.551 123.794 120.200 0.073 0.000 2.275 98 E HA 0.516 4.867 4.350 0.001 0.000 0.270 98 E C -0.934 175.582 176.600 -0.141 0.000 0.882 98 E CA -0.640 55.770 56.400 0.018 0.000 0.758 98 E CB 2.047 31.752 29.700 0.009 0.000 1.195 98 E HN 0.557 nan 8.360 nan 0.000 0.419 99 L N 3.840 124.922 121.223 -0.235 0.000 2.543 99 L HA 0.050 4.390 4.340 0.001 0.000 0.285 99 L C 0.899 177.676 176.870 -0.156 0.000 1.236 99 L CA 0.438 55.108 54.840 -0.282 0.000 0.871 99 L CB 0.037 41.942 42.059 -0.257 0.000 1.121 99 L HN 0.697 nan 8.230 nan 0.000 0.501 100 R N -0.016 120.395 120.500 -0.148 0.000 3.994 100 R HA -0.143 4.197 4.340 0.001 0.000 0.403 100 R C -0.598 175.629 176.300 -0.123 0.000 1.126 100 R CA 0.733 56.767 56.100 -0.111 0.000 1.143 100 R CB -1.215 29.040 30.300 -0.075 0.000 1.695 100 R HN 0.599 nan 8.270 nan 0.000 0.555 101 E N 1.050 121.155 120.200 -0.158 0.000 2.114 101 E HA 0.311 4.662 4.350 0.001 0.000 0.266 101 E C -2.389 174.063 176.600 -0.247 0.000 0.896 101 E CA -2.582 53.723 56.400 -0.159 0.000 0.750 101 E CB 1.345 30.973 29.700 -0.121 0.000 1.121 101 E HN -0.047 nan 8.360 nan 0.000 0.413 102 P HA -0.048 nan 4.420 nan 0.000 0.263 102 P C -0.054 177.018 177.300 -0.380 0.000 1.175 102 P CA 0.475 63.387 63.100 -0.313 0.000 0.761 102 P CB 0.648 32.224 31.700 -0.206 0.000 0.794 103 N N 1.288 119.627 118.700 -0.601 0.000 3.278 103 N HA 0.550 5.290 4.740 0.001 0.000 0.307 103 N C -1.915 173.351 175.510 -0.407 0.000 1.551 103 N CA -0.528 52.204 53.050 -0.531 0.000 0.794 103 N CB 1.903 39.958 38.487 -0.720 0.000 1.770 103 N HN -0.019 nan 8.380 nan 0.000 0.612 104 V N 1.633 121.463 119.914 -0.141 0.000 2.668 104 V HA 0.444 4.565 4.120 0.001 0.000 0.304 104 V C -0.250 175.872 176.094 0.047 0.000 1.071 104 V CA -0.696 61.608 62.300 0.007 0.000 0.894 104 V CB 1.829 33.643 31.823 -0.016 0.000 1.008 104 V HN 0.474 nan 8.190 nan 0.000 0.425 105 L N 5.397 126.537 121.223 -0.139 0.000 2.331 105 L HA 0.517 4.858 4.340 0.001 0.000 0.278 105 L C -0.491 176.378 176.870 -0.002 0.000 1.106 105 L CA -0.090 54.534 54.840 -0.361 0.000 0.824 105 L CB 1.051 42.548 42.059 -0.937 0.000 1.142 105 L HN 0.501 nan 8.230 nan 0.000 0.443 106 I N 3.153 123.826 120.570 0.171 0.000 2.362 106 I HA 0.184 4.355 4.170 0.001 0.000 0.289 106 I C -0.388 175.926 176.117 0.328 0.000 0.994 106 I CA -0.335 61.137 61.300 0.287 0.000 1.158 106 I CB 1.793 39.955 38.000 0.270 0.000 1.315 106 I HN 0.552 nan 8.210 nan 0.000 0.451 107 c N 7.777 126.569 118.600 0.320 0.000 2.223 107 c HA 0.383 4.954 4.570 0.001 0.000 0.324 107 c C -0.110 174.025 174.090 0.075 0.000 1.196 107 c CA -0.658 55.711 56.329 0.067 0.000 1.628 107 c CB -0.890 41.418 42.510 -0.337 0.000 2.229 107 c HN 0.700 nan 8.230 nan 0.000 0.486 108 F N 7.446 127.336 119.950 -0.100 0.000 2.390 108 F HA 0.588 5.116 4.527 0.001 0.000 0.361 108 F C -0.146 175.514 175.800 -0.232 0.000 1.124 108 F CA -0.645 57.209 58.000 -0.243 0.000 1.149 108 F CB 0.370 39.280 39.000 -0.150 0.000 1.160 108 F HN 0.475 nan 8.300 nan 0.000 0.501 109 I N 6.028 126.280 120.570 -0.529 0.000 2.312 109 I HA 0.255 4.425 4.170 0.001 0.000 0.290 109 I C -0.603 175.185 176.117 -0.548 0.000 1.008 109 I CA -0.283 60.719 61.300 -0.496 0.000 1.226 109 I CB 1.047 38.801 38.000 -0.410 0.000 1.371 109 I HN 0.524 nan 8.210 nan 0.000 0.468 110 D N 5.124 125.188 120.400 -0.560 0.000 2.477 110 D HA 0.360 5.000 4.640 0.001 0.000 0.234 110 D C -0.672 175.570 176.300 -0.096 0.000 1.048 110 D CA -0.714 52.996 54.000 -0.483 0.000 0.959 110 D CB 1.451 41.697 40.800 -0.923 0.000 1.408 110 D HN 0.337 nan 8.370 nan 0.000 0.496 111 K N 0.837 121.157 120.400 -0.133 0.000 3.451 111 K HA -0.197 4.123 4.320 0.001 0.000 0.273 111 K C -0.739 175.844 176.600 -0.029 0.000 0.944 111 K CA 0.681 56.902 56.287 -0.111 0.000 0.734 111 K CB -1.794 30.653 32.500 -0.088 0.000 1.437 111 K HN 0.369 nan 8.250 nan 0.000 0.454 112 F N -2.778 117.101 119.950 -0.118 0.000 2.629 112 F HA 0.847 5.374 4.527 0.001 0.000 0.316 112 F C -0.256 175.572 175.800 0.046 0.000 1.081 112 F CA -0.988 56.915 58.000 -0.162 0.000 0.954 112 F CB 2.481 41.222 39.000 -0.432 0.000 1.337 112 F HN -0.122 nan 8.300 nan 0.000 0.474 113 T N 1.891 116.597 114.554 0.252 0.000 3.003 113 T HA 0.417 4.767 4.350 0.001 0.000 0.354 113 T C -3.205 171.738 174.700 0.406 0.000 1.651 113 T CA -1.089 61.178 62.100 0.277 0.000 1.103 113 T CB 1.982 70.960 68.868 0.183 0.000 1.450 113 T HN 0.649 nan 8.240 nan 0.000 0.484 114 P HA 0.315 nan 4.420 nan 0.000 0.273 114 P C -2.672 174.534 177.300 -0.157 0.000 1.250 114 P CA -1.393 61.717 63.100 0.016 0.000 0.793 114 P CB -0.238 31.482 31.700 0.033 0.000 1.011 115 P HA 0.110 nan 4.420 nan 0.000 0.237 115 P C -0.779 175.730 177.300 -1.317 0.000 1.788 115 P CA 0.212 62.422 63.100 -1.484 0.000 1.061 115 P CB -0.235 29.845 31.700 -2.699 0.000 1.967 116 V N 2.817 122.398 119.914 -0.555 0.000 2.655 116 V HA 0.399 4.520 4.120 0.001 0.000 0.301 116 V C -0.233 175.666 176.094 -0.325 0.000 1.082 116 V CA -0.616 61.425 62.300 -0.431 0.000 0.899 116 V CB 2.680 34.094 31.823 -0.681 0.000 1.014 116 V HN 0.057 nan 8.190 nan 0.000 0.429 117 V N 3.553 123.415 119.914 -0.088 0.000 3.120 117 V HA 0.581 4.701 4.120 0.001 0.000 0.303 117 V C -1.205 174.782 176.094 -0.179 0.000 1.238 117 V CA -0.889 61.286 62.300 -0.207 0.000 1.008 117 V CB 2.908 34.594 31.823 -0.228 0.000 1.064 117 V HN 0.827 nan 8.190 nan 0.000 0.434 118 N N 1.598 120.150 118.700 -0.248 0.000 2.417 118 N HA 0.662 5.403 4.740 0.001 0.000 0.274 118 N C -1.082 174.261 175.510 -0.278 0.000 0.987 118 N CA -0.228 52.705 53.050 -0.195 0.000 0.912 118 N CB 2.210 40.603 38.487 -0.158 0.000 1.177 118 N HN 0.437 nan 8.380 nan 0.000 0.490 119 V N 1.814 121.528 119.914 -0.333 0.000 2.487 119 V HA 0.540 4.661 4.120 0.001 0.000 0.298 119 V C 0.054 175.934 176.094 -0.356 0.000 1.028 119 V CA -0.440 61.543 62.300 -0.528 0.000 0.860 119 V CB 1.811 32.941 31.823 -1.154 0.000 0.991 119 V HN 0.560 nan 8.190 nan 0.000 0.427 120 T N 3.281 117.636 114.554 -0.331 0.000 2.876 120 T HA 0.522 4.872 4.350 0.001 0.000 0.289 120 T C -1.133 173.442 174.700 -0.207 0.000 1.014 120 T CA -0.405 61.599 62.100 -0.160 0.000 0.986 120 T CB 1.416 70.242 68.868 -0.069 0.000 1.021 120 T HN 0.570 nan 8.240 nan 0.000 0.458 121 W N 2.415 123.721 121.300 0.010 0.000 2.433 121 W HA 0.678 5.338 4.660 0.001 0.000 0.315 121 W C -0.681 175.871 176.519 0.055 0.000 1.087 121 W CA -0.789 56.583 57.345 0.044 0.000 1.205 121 W CB 0.918 30.425 29.460 0.078 0.000 1.288 121 W HN 0.273 nan 8.180 nan 0.000 0.504 122 L N 3.818 125.237 121.223 0.327 0.000 2.362 122 L HA 0.605 4.945 4.340 0.001 0.000 0.275 122 L C -0.148 176.808 176.870 0.145 0.000 0.998 122 L CA -1.205 53.746 54.840 0.184 0.000 0.820 122 L CB 1.940 44.064 42.059 0.108 0.000 1.270 122 L HN 0.355 nan 8.230 nan 0.000 0.415 123 R N 3.631 124.134 120.500 0.004 0.000 2.409 123 R HA 0.330 4.670 4.340 0.001 0.000 0.313 123 R C -0.408 175.790 176.300 -0.171 0.000 0.953 123 R CA -0.402 55.529 56.100 -0.281 0.000 0.849 123 R CB 0.657 30.778 30.300 -0.298 0.000 1.171 123 R HN 0.716 nan 8.270 nan 0.000 0.458 124 N N 3.343 121.938 118.700 -0.175 0.000 2.727 124 N HA -0.207 4.533 4.740 0.001 0.000 0.249 124 N C 0.558 176.056 175.510 -0.020 0.000 1.048 124 N CA 1.573 54.580 53.050 -0.071 0.000 0.714 124 N CB -1.099 37.344 38.487 -0.073 0.000 0.959 124 N HN 1.107 nan 8.380 nan 0.000 0.544 125 G N -1.434 107.370 108.800 0.005 0.000 2.212 125 G HA2 -0.368 3.592 3.960 0.001 0.000 0.266 125 G HA3 -0.368 3.592 3.960 0.001 0.000 0.266 125 G C 0.036 174.948 174.900 0.020 0.000 0.978 125 G CA 1.085 46.198 45.100 0.021 0.000 0.632 125 G HN 0.550 nan 8.290 nan 0.000 0.537 126 K N 0.833 121.242 120.400 0.015 0.000 2.207 126 K HA 0.518 4.838 4.320 0.001 0.000 0.255 126 K C -2.801 173.829 176.600 0.049 0.000 0.941 126 K CA -2.243 54.059 56.287 0.025 0.000 0.825 126 K CB 2.083 34.593 32.500 0.017 0.000 1.119 126 K HN -0.061 nan 8.250 nan 0.000 0.430 127 P HA 0.033 nan 4.420 nan 0.000 0.268 127 P C -1.032 176.331 177.300 0.104 0.000 1.204 127 P CA -0.217 62.937 63.100 0.090 0.000 0.768 127 P CB 0.625 32.367 31.700 0.069 0.000 0.842 128 V N 2.913 122.922 119.914 0.158 0.000 2.588 128 V HA 0.321 4.441 4.120 0.001 0.000 0.304 128 V C 0.954 177.147 176.094 0.165 0.000 1.042 128 V CA -0.176 62.211 62.300 0.144 0.000 0.877 128 V CB 1.746 33.661 31.823 0.154 0.000 0.996 128 V HN 0.685 nan 8.190 nan 0.000 0.425 129 T N -1.217 113.407 114.554 0.118 0.000 2.959 129 T HA 0.048 4.398 4.350 0.001 0.000 0.254 129 T C 0.779 175.527 174.700 0.080 0.000 1.003 129 T CA 0.051 62.222 62.100 0.118 0.000 0.950 129 T CB 0.071 69.000 68.868 0.101 0.000 1.090 129 T HN 0.500 nan 8.240 nan 0.000 0.503 130 T N 3.070 117.660 114.554 0.059 0.000 2.704 130 T HA 0.356 4.706 4.350 0.001 0.000 0.271 130 T C 1.510 176.221 174.700 0.018 0.000 1.000 130 T CA 1.194 63.316 62.100 0.037 0.000 1.216 130 T CB -0.575 68.314 68.868 0.036 0.000 0.961 130 T HN 0.874 nan 8.240 nan 0.000 0.515 131 G N 2.564 111.375 108.800 0.019 0.000 2.187 131 G HA2 -0.264 3.696 3.960 0.001 0.000 0.261 131 G HA3 -0.264 3.696 3.960 0.001 0.000 0.261 131 G C 0.438 175.345 174.900 0.011 0.000 1.000 131 G CA 0.309 45.413 45.100 0.006 0.000 0.718 131 G HN 1.247 nan 8.290 nan 0.000 0.519 132 V N -1.526 118.412 119.914 0.040 0.000 3.185 132 V HA 0.851 4.971 4.120 0.001 0.000 0.305 132 V C 0.484 176.656 176.094 0.131 0.000 1.090 132 V CA 0.378 62.728 62.300 0.084 0.000 1.107 132 V CB 1.543 33.477 31.823 0.184 0.000 1.061 132 V HN 1.852 nan 8.190 nan 0.000 0.480 133 S N 1.217 117.040 115.700 0.205 0.000 2.615 133 S HA 0.781 5.252 4.470 0.001 0.000 0.269 133 S C -0.990 173.733 174.600 0.205 0.000 1.161 133 S CA -0.296 58.014 58.200 0.183 0.000 0.817 133 S CB 2.088 65.375 63.200 0.145 0.000 1.131 133 S HN 1.463 nan 8.310 nan 0.000 0.467 134 E N -0.416 119.825 120.200 0.069 0.000 2.445 134 E HA 0.656 5.006 4.350 0.001 0.000 0.279 134 E C -1.096 175.484 176.600 -0.033 0.000 1.018 134 E CA -1.081 55.201 56.400 -0.197 0.000 0.816 134 E CB 1.378 30.593 29.700 -0.808 0.000 1.356 134 E HN 0.832 nan 8.360 nan 0.000 0.462 135 T N -1.796 112.723 114.554 -0.057 0.000 2.948 135 T HA 0.629 4.979 4.350 0.001 0.000 0.285 135 T C 0.817 175.439 174.700 -0.130 0.000 1.019 135 T CA -0.242 61.884 62.100 0.044 0.000 1.013 135 T CB 1.193 70.198 68.868 0.228 0.000 1.117 135 T HN 0.672 nan 8.240 nan 0.000 0.533 136 V N -1.266 118.560 119.914 -0.146 0.000 3.698 136 V HA 0.551 4.671 4.120 0.001 0.000 0.280 136 V C 0.021 176.030 176.094 -0.141 0.000 0.995 136 V CA -1.109 61.048 62.300 -0.239 0.000 1.000 136 V CB -0.581 31.066 31.823 -0.294 0.000 1.248 136 V HN 0.747 nan 8.190 nan 0.000 0.429 137 F N 1.512 121.567 119.950 0.175 0.000 2.444 137 F HA 0.537 5.065 4.527 0.001 0.000 0.360 137 F C 0.338 176.356 175.800 0.362 0.000 1.106 137 F CA -0.222 57.947 58.000 0.282 0.000 1.170 137 F CB 0.037 39.153 39.000 0.192 0.000 1.113 137 F HN 0.231 nan 8.300 nan 0.000 0.521 138 L N 6.297 127.782 121.223 0.438 0.000 2.312 138 L HA 0.430 4.770 4.340 0.001 0.000 0.281 138 L C -2.101 174.919 176.870 0.251 0.000 1.070 138 L CA -2.176 52.862 54.840 0.330 0.000 0.805 138 L CB 0.955 43.202 42.059 0.313 0.000 1.174 138 L HN 0.339 nan 8.230 nan 0.000 0.434 139 P HA 0.254 nan 4.420 nan 0.000 0.275 139 P C -1.044 176.165 177.300 -0.150 0.000 1.228 139 P CA -0.391 62.637 63.100 -0.120 0.000 0.786 139 P CB 1.206 32.868 31.700 -0.063 0.000 0.927 140 R N 0.982 121.306 120.500 -0.294 0.000 2.832 140 R HA 0.245 4.585 4.340 0.001 0.000 0.271 140 R C 1.353 177.453 176.300 -0.334 0.000 0.996 140 R CA -0.683 55.269 56.100 -0.246 0.000 0.977 140 R CB 1.245 31.387 30.300 -0.264 0.000 1.168 140 R HN 0.435 nan 8.270 nan 0.000 0.482 141 E N 0.639 120.660 120.200 -0.299 0.000 2.268 141 E HA -0.177 4.173 4.350 0.001 0.000 0.195 141 E C 0.240 176.405 176.600 -0.724 0.000 0.995 141 E CA 1.327 57.488 56.400 -0.400 0.000 0.836 141 E CB 0.102 29.669 29.700 -0.222 0.000 0.763 141 E HN 0.531 nan 8.360 nan 0.000 0.491 142 D N -1.357 118.711 120.400 -0.553 0.000 2.339 142 D HA -0.041 4.599 4.640 0.001 0.000 0.217 142 D C -0.368 175.634 176.300 -0.496 0.000 1.050 142 D CA -0.014 53.697 54.000 -0.482 0.000 0.856 142 D CB -0.393 40.267 40.800 -0.233 0.000 0.922 142 D HN 0.240 nan 8.370 nan 0.000 0.518 143 H N -1.808 117.119 119.070 -0.238 0.000 2.992 143 H HA -0.141 4.415 4.556 0.001 0.000 0.266 143 H C 0.025 175.050 175.328 -0.506 0.000 1.200 143 H CA 0.531 56.372 56.048 -0.345 0.000 1.135 143 H CB -2.011 27.618 29.762 -0.221 0.000 1.282 143 H HN 0.255 nan 8.280 nan 0.000 0.351 144 L N -0.766 120.192 121.223 -0.442 0.000 2.770 144 L HA 0.594 4.934 4.340 0.001 0.000 0.229 144 L C 0.465 176.835 176.870 -0.833 0.000 1.173 144 L CA -0.748 53.827 54.840 -0.442 0.000 0.871 144 L CB 0.358 42.263 42.059 -0.256 0.000 1.682 144 L HN -0.057 nan 8.230 nan 0.000 0.523 145 F N -1.142 118.457 119.950 -0.585 0.000 2.593 145 F HA 0.592 5.119 4.527 0.000 0.000 0.320 145 F C -0.136 175.252 175.800 -0.687 0.000 1.060 145 F CA -0.743 56.873 58.000 -0.640 0.000 0.940 145 F CB 1.671 40.206 39.000 -0.775 0.000 1.268 145 F HN 0.135 nan 8.300 nan 0.000 0.475 146 R N 0.957 121.412 120.500 -0.075 0.000 2.854 146 R HA 0.755 5.095 4.340 0.001 0.000 0.271 146 R C -1.304 175.098 176.300 0.171 0.000 0.996 146 R CA -1.254 54.847 56.100 0.002 0.000 0.961 146 R CB 2.748 33.111 30.300 0.105 0.000 1.182 146 R HN 0.603 nan 8.270 nan 0.000 0.479 147 K N 1.672 122.098 120.400 0.044 0.000 2.562 147 K HA 0.389 4.709 4.320 0.001 0.000 0.267 147 K C -1.822 174.711 176.600 -0.112 0.000 0.938 147 K CA -0.558 55.770 56.287 0.068 0.000 0.840 147 K CB 1.375 33.950 32.500 0.124 0.000 1.390 147 K HN 0.321 nan 8.250 nan 0.000 0.428 148 F N 2.199 122.186 119.950 0.061 0.000 2.520 148 F HA 0.465 4.993 4.527 0.001 0.000 0.322 148 F C 0.097 175.684 175.800 -0.355 0.000 1.103 148 F CA -0.573 57.368 58.000 -0.098 0.000 0.926 148 F CB 1.751 40.639 39.000 -0.187 0.000 1.154 148 F HN 0.319 nan 8.300 nan 0.000 0.453 149 H N 2.186 121.121 119.070 -0.226 0.000 2.637 149 H HA 0.410 4.966 4.556 0.001 0.000 0.363 149 H C -1.515 173.783 175.328 -0.050 0.000 1.131 149 H CA -0.772 55.233 56.048 -0.072 0.000 1.183 149 H CB 2.393 32.164 29.762 0.015 0.000 1.637 149 H HN 0.570 nan 8.280 nan 0.000 0.531 150 Y N 1.540 122.115 120.300 0.457 0.000 2.462 150 Y HA 0.325 4.875 4.550 0.001 0.000 0.346 150 Y C -0.564 175.288 175.900 -0.080 0.000 0.976 150 Y CA -1.031 57.201 58.100 0.219 0.000 1.044 150 Y CB 2.091 40.597 38.460 0.077 0.000 1.230 150 Y HN 0.330 nan 8.280 nan 0.000 0.455 151 L N 5.586 126.593 121.223 -0.359 0.000 2.427 151 L HA 0.654 4.994 4.340 0.001 0.000 0.264 151 L C -3.073 173.597 176.870 -0.333 0.000 0.989 151 L CA -2.342 52.083 54.840 -0.691 0.000 0.865 151 L CB 1.458 42.460 42.059 -1.761 0.000 1.209 151 L HN 0.262 nan 8.230 nan 0.000 0.430 152 P HA 0.389 nan 4.420 nan 0.000 0.271 152 P C -1.416 175.888 177.300 0.007 0.000 1.218 152 P CA 0.250 63.304 63.100 -0.076 0.000 0.780 152 P CB 0.505 32.155 31.700 -0.084 0.000 0.901 153 F N 0.968 120.762 119.950 -0.260 0.000 2.713 153 F HA 0.614 5.141 4.527 0.001 0.000 0.311 153 F C -2.346 173.365 175.800 -0.148 0.000 1.141 153 F CA -1.593 56.281 58.000 -0.210 0.000 0.939 153 F CB 0.630 39.410 39.000 -0.366 0.000 1.325 153 F HN 0.011 nan 8.300 nan 0.000 0.453 154 L N 3.892 125.051 121.223 -0.106 0.000 2.277 154 L HA 0.651 4.992 4.340 0.001 0.000 0.284 154 L C -2.540 174.307 176.870 -0.039 0.000 1.028 154 L CA -2.354 52.372 54.840 -0.191 0.000 0.835 154 L CB 0.743 42.768 42.059 -0.057 0.000 1.215 154 L HN 0.402 nan 8.230 nan 0.000 0.425 155 P HA 0.073 nan 4.420 nan 0.000 0.260 155 P C -1.006 176.298 177.300 0.005 0.000 1.172 155 P CA 0.354 63.492 63.100 0.064 0.000 0.760 155 P CB 0.612 32.224 31.700 -0.148 0.000 0.773 156 S N 1.308 117.095 115.700 0.145 0.000 2.540 156 S HA 0.380 4.850 4.470 0.001 0.000 0.275 156 S C 1.043 175.707 174.600 0.107 0.000 1.123 156 S CA -0.288 57.947 58.200 0.058 0.000 0.907 156 S CB 0.798 64.072 63.200 0.124 0.000 1.081 156 S HN 0.468 nan 8.310 nan 0.000 0.476 157 T N 0.732 115.337 114.554 0.086 0.000 3.113 157 T HA 0.148 4.498 4.350 0.001 0.000 0.263 157 T C 0.681 175.480 174.700 0.166 0.000 1.143 157 T CA 0.773 63.015 62.100 0.237 0.000 1.090 157 T CB -0.315 68.691 68.868 0.230 0.000 0.922 157 T HN 0.728 nan 8.240 nan 0.000 0.521 158 E N 0.664 120.937 120.200 0.122 0.000 2.498 158 E HA 0.155 4.505 4.350 0.001 0.000 0.203 158 E C -0.404 176.239 176.600 0.071 0.000 1.013 158 E CA -0.262 56.189 56.400 0.086 0.000 0.927 158 E CB 0.423 30.159 29.700 0.061 0.000 1.012 158 E HN 0.520 nan 8.360 nan 0.000 0.482 159 D N 1.261 121.726 120.400 0.109 0.000 2.252 159 D HA 0.289 4.929 4.640 0.001 0.000 0.245 159 D C -0.453 175.873 176.300 0.043 0.000 1.009 159 D CA -0.467 53.551 54.000 0.029 0.000 0.870 159 D CB 2.775 43.608 40.800 0.055 0.000 1.251 159 D HN -0.106 nan 8.370 nan 0.000 0.460 160 V N -0.647 119.200 119.914 -0.113 0.000 2.789 160 V HA 0.680 4.801 4.120 0.001 0.000 0.311 160 V C -1.513 174.467 176.094 -0.190 0.000 1.073 160 V CA -0.671 61.618 62.300 -0.019 0.000 0.921 160 V CB 1.373 33.283 31.823 0.145 0.000 1.009 160 V HN 0.395 nan 8.190 nan 0.000 0.426 161 Y N 0.867 121.154 120.300 -0.021 0.000 2.570 161 Y HA 0.814 5.364 4.550 0.001 0.000 0.345 161 Y C -0.204 175.723 175.900 0.046 0.000 1.014 161 Y CA -0.846 57.299 58.100 0.075 0.000 1.063 161 Y CB 2.260 40.792 38.460 0.120 0.000 1.272 161 Y HN 0.722 nan 8.280 nan 0.000 0.477 162 D N 0.463 121.062 120.400 0.332 0.000 2.934 162 D HA 0.209 4.849 4.640 0.001 0.000 0.230 162 D C -1.559 174.804 176.300 0.106 0.000 1.204 162 D CA -0.317 53.811 54.000 0.214 0.000 0.873 162 D CB 2.676 43.582 40.800 0.177 0.000 1.645 162 D HN 0.565 nan 8.370 nan 0.000 0.502 163 c N 2.963 121.491 118.600 -0.120 0.000 2.255 163 c HA 0.486 5.057 4.570 0.001 0.000 0.326 163 c C 0.284 174.166 174.090 -0.346 0.000 1.258 163 c CA -0.548 55.450 56.329 -0.551 0.000 1.676 163 c CB -0.361 41.684 42.510 -0.774 0.000 2.314 163 c HN 0.538 nan 8.230 nan 0.000 0.509 164 R N 5.154 125.451 120.500 -0.339 0.000 2.229 164 R HA 0.664 5.005 4.340 0.001 0.000 0.332 164 R C -1.471 174.647 176.300 -0.303 0.000 0.989 164 R CA -0.320 55.639 56.100 -0.234 0.000 0.842 164 R CB 1.014 31.226 30.300 -0.145 0.000 1.119 164 R HN 0.677 nan 8.270 nan 0.000 0.456 165 V N 4.632 124.381 119.914 -0.275 0.000 2.417 165 V HA 0.291 4.411 4.120 0.001 0.000 0.291 165 V C -0.483 175.472 176.094 -0.231 0.000 1.024 165 V CA -0.707 61.407 62.300 -0.310 0.000 0.861 165 V CB 1.699 33.309 31.823 -0.356 0.000 0.985 165 V HN 0.815 nan 8.190 nan 0.000 0.436 166 E N 4.171 124.230 120.200 -0.235 0.000 2.151 166 E HA 0.551 4.901 4.350 0.001 0.000 0.275 166 E C -0.923 175.532 176.600 -0.241 0.000 0.936 166 E CA -0.509 55.776 56.400 -0.193 0.000 0.777 166 E CB 1.680 31.274 29.700 -0.176 0.000 1.108 166 E HN 0.694 nan 8.360 nan 0.000 0.401 167 H N 2.893 121.772 119.070 -0.318 0.000 3.038 167 H HA 0.049 4.605 4.556 0.000 0.000 0.362 167 H C -0.303 174.901 175.328 -0.206 0.000 1.167 167 H CA -0.666 55.141 56.048 -0.402 0.000 1.197 167 H CB 0.841 30.387 29.762 -0.359 0.000 1.840 167 H HN 0.701 nan 8.280 nan 0.000 0.540 168 W N 2.595 123.584 121.300 -0.517 0.000 2.480 168 W HA -0.031 4.630 4.660 0.001 0.000 0.257 168 W C 1.737 178.231 176.519 -0.041 0.000 1.235 168 W CA 1.185 58.382 57.345 -0.247 0.000 1.218 168 W CB -0.992 28.300 29.460 -0.281 0.000 1.131 168 W HN 0.748 nan 8.180 nan 0.000 0.606 169 G N -0.072 108.969 108.800 0.400 0.000 2.712 169 G HA2 0.136 4.097 3.960 0.001 0.000 0.212 169 G HA3 0.136 4.097 3.960 0.001 0.000 0.212 169 G C 0.455 175.464 174.900 0.181 0.000 1.142 169 G CA -0.061 45.242 45.100 0.338 0.000 0.789 169 G HN 0.008 nan 8.290 nan 0.000 0.535 170 L N 0.346 121.660 121.223 0.152 0.000 2.329 170 L HA 0.385 4.725 4.340 0.001 0.000 0.279 170 L C 0.330 177.234 176.870 0.055 0.000 1.014 170 L CA -1.002 53.878 54.840 0.065 0.000 0.814 170 L CB 1.955 44.025 42.059 0.019 0.000 1.257 170 L HN -0.121 nan 8.230 nan 0.000 0.424 171 D N 1.178 121.599 120.400 0.034 0.000 2.144 171 D HA -0.085 4.555 4.640 0.001 0.000 0.200 171 D C 0.417 176.729 176.300 0.019 0.000 0.978 171 D CA 1.247 55.264 54.000 0.029 0.000 0.833 171 D CB 0.420 41.230 40.800 0.016 0.000 0.961 171 D HN 0.710 nan 8.370 nan 0.000 0.470 172 E N -0.469 119.734 120.200 0.005 0.000 2.429 172 E HA 0.524 4.874 4.350 0.001 0.000 0.276 172 E C -2.962 173.622 176.600 -0.026 0.000 0.953 172 E CA -2.172 54.224 56.400 -0.007 0.000 0.787 172 E CB 1.457 31.152 29.700 -0.010 0.000 1.307 172 E HN -0.310 nan 8.360 nan 0.000 0.458 173 P HA -0.034 nan 4.420 nan 0.000 0.265 173 P C -1.009 176.249 177.300 -0.069 0.000 1.187 173 P CA -0.197 62.862 63.100 -0.068 0.000 0.766 173 P CB 0.252 31.911 31.700 -0.068 0.000 0.820 174 L N 4.841 126.006 121.223 -0.097 0.000 2.275 174 L HA 0.421 4.761 4.340 0.001 0.000 0.288 174 L C -1.231 175.578 176.870 -0.102 0.000 1.046 174 L CA -0.276 54.509 54.840 -0.092 0.000 0.805 174 L CB 0.478 42.469 42.059 -0.112 0.000 1.193 174 L HN 0.129 nan 8.230 nan 0.000 0.426 175 L N 5.915 127.100 121.223 -0.064 0.000 2.325 175 L HA 0.551 4.891 4.340 0.001 0.000 0.281 175 L C -0.351 176.514 176.870 -0.008 0.000 1.004 175 L CA -0.307 54.507 54.840 -0.045 0.000 0.823 175 L CB 1.391 43.446 42.059 -0.007 0.000 1.236 175 L HN 0.408 nan 8.230 nan 0.000 0.415 176 K N 2.030 122.422 120.400 -0.013 0.000 2.265 176 K HA 0.369 4.689 4.320 0.001 0.000 0.267 176 K C -0.801 175.884 176.600 0.141 0.000 0.994 176 K CA -0.734 55.580 56.287 0.045 0.000 0.860 176 K CB 1.307 33.805 32.500 -0.004 0.000 1.099 176 K HN 0.475 nan 8.250 nan 0.000 0.448 177 H N 0.926 120.048 119.070 0.087 0.000 2.505 177 H HA 0.422 4.978 4.556 0.001 0.000 0.351 177 H C -1.225 174.245 175.328 0.237 0.000 1.151 177 H CA 0.076 56.208 56.048 0.140 0.000 1.339 177 H CB 0.810 30.613 29.762 0.068 0.000 1.483 177 H HN 0.630 nan 8.280 nan 0.000 0.558 178 W N 4.313 125.339 121.300 -0.457 0.000 3.256 178 W HA 0.358 5.019 4.660 0.000 0.000 0.324 178 W C -1.773 174.574 176.519 -0.287 0.000 1.196 178 W CA -0.515 56.701 57.345 -0.216 0.000 1.206 178 W CB 1.211 30.626 29.460 -0.075 0.000 1.385 178 W HN 0.796 nan 8.180 nan 0.000 0.522 179 E N 4.644 124.003 120.200 -1.402 0.000 2.388 179 E HA 0.372 4.723 4.350 0.001 0.000 0.280 179 E C -1.650 174.131 176.600 -1.364 0.000 1.019 179 E CA -0.985 54.760 56.400 -1.093 0.000 0.806 179 E CB 1.921 31.428 29.700 -0.320 0.000 1.246 179 E HN 0.253 nan 8.360 nan 0.000 0.443 180 F N 0.000 119.438 119.950 -0.853 0.000 2.286 180 F HA 0.000 4.527 4.527 0.001 0.000 0.279 180 F CA 0.000 57.789 58.000 -0.352 0.000 1.383 180 F CB 0.000 39.025 39.000 0.042 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574