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 1t5w_1_D 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 0.000 176.531 176.600 -0.116 0.000 1.382 3 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 3 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 4 E N 2.868 122.969 120.200 -0.165 0.000 2.354 4 E HA 0.184 4.535 4.350 0.000 0.000 0.203 4 E C 0.165 176.417 176.600 -0.580 0.000 0.841 4 E CA -0.107 56.079 56.400 -0.357 0.000 1.046 4 E CB 0.726 30.197 29.700 -0.382 0.000 1.040 4 E HN 0.406 nan 8.360 nan 0.000 0.504 5 H N 0.303 119.330 119.070 -0.072 0.000 2.821 5 H HA 0.602 5.158 4.556 0.001 0.000 0.373 5 H C -1.126 174.107 175.328 -0.158 0.000 1.165 5 H CA -0.862 55.089 56.048 -0.162 0.000 1.154 5 H CB 2.517 32.237 29.762 -0.070 0.000 1.765 5 H HN -0.107 nan 8.280 nan 0.000 0.549 6 V N 3.598 123.434 119.914 -0.131 0.000 2.668 6 V HA 0.339 4.459 4.120 0.000 0.000 0.304 6 V C -0.138 175.885 176.094 -0.120 0.000 1.071 6 V CA -0.572 61.669 62.300 -0.099 0.000 0.894 6 V CB 2.242 34.002 31.823 -0.106 0.000 1.008 6 V HN 0.534 nan 8.190 nan 0.000 0.425 7 I N 5.465 126.035 120.570 -0.000 0.000 2.433 7 I HA 0.577 4.747 4.170 0.000 0.000 0.292 7 I C -0.810 175.286 176.117 -0.035 0.000 1.001 7 I CA -0.495 60.849 61.300 0.073 0.000 1.119 7 I CB 1.913 40.043 38.000 0.215 0.000 1.289 7 I HN 0.432 nan 8.210 nan 0.000 0.438 8 I N 5.618 126.116 120.570 -0.119 0.000 2.466 8 I HA 0.285 4.455 4.170 0.000 0.000 0.289 8 I C -0.475 175.299 176.117 -0.573 0.000 1.026 8 I CA -0.597 60.547 61.300 -0.259 0.000 1.078 8 I CB 2.094 39.988 38.000 -0.175 0.000 1.249 8 I HN 0.565 nan 8.210 nan 0.000 0.429 9 Q N 5.610 124.968 119.800 -0.737 0.000 2.368 9 Q HA 0.702 5.042 4.340 0.000 0.000 0.256 9 Q C -1.238 174.383 176.000 -0.632 0.000 0.980 9 Q CA -0.540 54.586 55.803 -1.128 0.000 0.887 9 Q CB 1.549 29.651 28.738 -1.061 0.000 1.221 9 Q HN 0.809 nan 8.270 nan 0.000 0.458 10 A N 4.619 127.094 122.820 -0.575 0.000 2.355 10 A HA 0.693 5.013 4.320 0.000 0.000 0.317 10 A C -1.215 176.199 177.584 -0.284 0.000 1.094 10 A CA -0.635 51.223 52.037 -0.298 0.000 0.764 10 A CB 1.141 20.063 19.000 -0.130 0.000 1.230 10 A HN 0.860 nan 8.150 nan 0.000 0.448 11 E N 0.605 120.741 120.200 -0.106 0.000 2.390 11 E HA 0.770 5.120 4.350 0.000 0.000 0.277 11 E C -1.327 175.368 176.600 0.159 0.000 0.939 11 E CA -0.731 55.648 56.400 -0.036 0.000 0.769 11 E CB 2.020 31.734 29.700 0.022 0.000 1.251 11 E HN 0.919 nan 8.360 nan 0.000 0.450 12 F N -0.771 119.258 119.950 0.133 0.000 2.668 12 F HA 0.705 5.232 4.527 0.000 0.000 0.309 12 F C -2.179 173.719 175.800 0.163 0.000 1.117 12 F CA -1.299 56.780 58.000 0.133 0.000 0.951 12 F CB 1.311 40.377 39.000 0.111 0.000 1.323 12 F HN 0.539 nan 8.300 nan 0.000 0.451 13 Y N 2.422 122.985 120.300 0.438 0.000 2.421 13 Y HA 0.729 5.279 4.550 0.000 0.000 0.339 13 Y C -1.978 174.088 175.900 0.276 0.000 0.996 13 Y CA -1.240 57.043 58.100 0.305 0.000 1.046 13 Y CB 2.005 40.556 38.460 0.151 0.000 1.226 13 Y HN 0.926 nan 8.280 nan 0.000 0.445 14 L N 6.454 127.590 121.223 -0.145 0.000 2.333 14 L HA 0.600 4.940 4.340 0.000 0.000 0.280 14 L C -1.594 175.242 176.870 -0.057 0.000 1.004 14 L CA -0.324 54.481 54.840 -0.058 0.000 0.820 14 L CB 1.198 43.193 42.059 -0.106 0.000 1.247 14 L HN 0.651 nan 8.230 nan 0.000 0.416 15 N N 4.971 123.712 118.700 0.068 0.000 2.370 15 N HA 0.584 5.324 4.740 0.000 0.000 0.303 15 N C -2.014 173.517 175.510 0.036 0.000 1.103 15 N CA -1.297 51.808 53.050 0.091 0.000 0.848 15 N CB 1.917 40.492 38.487 0.146 0.000 1.235 15 N HN 0.491 nan 8.380 nan 0.000 0.496 16 P HA 0.137 nan 4.420 nan 0.000 0.249 16 P C -0.389 176.936 177.300 0.042 0.000 1.229 16 P CA 0.393 63.517 63.100 0.039 0.000 0.788 16 P CB 0.487 32.193 31.700 0.010 0.000 1.072 17 D N 0.853 121.272 120.400 0.031 0.000 2.221 17 D HA -0.146 4.495 4.640 0.000 0.000 0.204 17 D C 0.637 176.939 176.300 0.004 0.000 0.982 17 D CA 0.791 54.814 54.000 0.038 0.000 0.857 17 D CB -0.342 40.494 40.800 0.060 0.000 0.934 17 D HN 0.187 nan 8.370 nan 0.000 0.475 18 Q N -0.941 118.830 119.800 -0.049 0.000 2.493 18 Q HA -0.148 4.193 4.340 0.000 0.000 0.278 18 Q C -0.848 174.977 176.000 -0.292 0.000 1.216 18 Q CA 0.216 55.964 55.803 -0.092 0.000 0.875 18 Q CB -2.114 26.697 28.738 0.121 0.000 1.262 18 Q HN 0.212 nan 8.270 nan 0.000 0.468 19 S N -0.299 115.165 115.700 -0.393 0.000 2.489 19 S HA 0.762 5.232 4.470 0.000 0.000 0.291 19 S C 0.398 174.768 174.600 -0.382 0.000 1.151 19 S CA -0.067 57.999 58.200 -0.223 0.000 1.082 19 S CB 1.891 65.091 63.200 -0.001 0.000 1.019 19 S HN 0.447 nan 8.310 nan 0.000 0.492 20 G N 0.931 109.587 108.800 -0.241 0.000 2.605 20 G HA2 0.709 4.669 3.960 0.000 0.000 0.296 20 G HA3 0.709 4.669 3.960 0.000 0.000 0.296 20 G C -1.573 173.063 174.900 -0.440 0.000 1.304 20 G CA -0.581 44.363 45.100 -0.260 0.000 0.941 20 G HN 0.602 nan 8.290 nan 0.000 0.475 21 E N -0.820 118.978 120.200 -0.669 0.000 2.363 21 E HA 0.541 4.891 4.350 0.000 0.000 0.281 21 E C -2.322 174.176 176.600 -0.170 0.000 0.953 21 E CA -0.764 55.338 56.400 -0.497 0.000 0.778 21 E CB 2.494 31.644 29.700 -0.916 0.000 1.220 21 E HN 0.334 nan 8.360 nan 0.000 0.431 22 F N 5.334 125.225 119.950 -0.099 0.000 2.617 22 F HA 0.551 5.078 4.527 0.001 0.000 0.325 22 F C -1.493 174.298 175.800 -0.015 0.000 1.179 22 F CA -0.431 57.555 58.000 -0.023 0.000 0.965 22 F CB 1.246 40.287 39.000 0.068 0.000 1.232 22 F HN 0.552 nan 8.300 nan 0.000 0.461 23 M N 4.390 123.737 119.600 -0.422 0.000 2.622 23 M HA 0.674 5.154 4.480 0.000 0.000 0.276 23 M C -2.319 173.630 176.300 -0.585 0.000 1.265 23 M CA -0.645 54.439 55.300 -0.361 0.000 0.850 23 M CB 1.930 34.458 32.600 -0.120 0.000 1.720 23 M HN 0.289 nan 8.290 nan 0.000 0.465 24 F N 0.780 120.234 119.950 -0.826 0.000 2.508 24 F HA 0.685 5.212 4.527 0.000 0.000 0.325 24 F C -0.611 175.014 175.800 -0.291 0.000 1.090 24 F CA -0.145 57.492 58.000 -0.605 0.000 0.945 24 F CB 1.551 40.098 39.000 -0.754 0.000 1.156 24 F HN 0.721 nan 8.300 nan 0.000 0.463 25 D N 3.226 123.599 120.400 -0.044 0.000 2.646 25 D HA 0.246 4.886 4.640 0.000 0.000 0.245 25 D C -1.826 174.561 176.300 0.145 0.000 1.099 25 D CA -0.261 53.767 54.000 0.047 0.000 0.849 25 D CB 1.816 42.602 40.800 -0.023 0.000 1.448 25 D HN 0.334 nan 8.370 nan 0.000 0.489 26 F N 3.221 123.196 119.950 0.041 0.000 2.460 26 F HA 0.231 4.758 4.527 0.000 0.000 0.341 26 F C -0.131 175.701 175.800 0.053 0.000 1.130 26 F CA -0.684 57.340 58.000 0.041 0.000 0.962 26 F CB 0.800 39.808 39.000 0.015 0.000 1.171 26 F HN 0.243 nan 8.300 nan 0.000 0.436 27 D N 4.695 124.780 120.400 -0.525 0.000 2.702 27 D HA -0.192 4.448 4.640 0.000 0.000 0.233 27 D C 1.276 177.528 176.300 -0.079 0.000 1.164 27 D CA 1.896 55.700 54.000 -0.326 0.000 0.638 27 D CB -1.064 39.498 40.800 -0.396 0.000 1.041 27 D HN 1.228 nan 8.370 nan 0.000 0.422 28 G N -1.015 107.772 108.800 -0.021 0.000 2.217 28 G HA2 -0.271 3.690 3.960 0.000 0.000 0.246 28 G HA3 -0.271 3.690 3.960 0.000 0.000 0.246 28 G C -0.105 174.858 174.900 0.105 0.000 0.990 28 G CA 0.275 45.405 45.100 0.050 0.000 0.627 28 G HN 0.471 nan 8.290 nan 0.000 0.522 29 D N 0.767 121.245 120.400 0.129 0.000 2.163 29 D HA 0.404 5.044 4.640 0.000 0.000 0.248 29 D C 0.079 176.495 176.300 0.193 0.000 1.035 29 D CA -0.374 53.721 54.000 0.159 0.000 0.872 29 D CB 1.554 42.467 40.800 0.187 0.000 1.183 29 D HN 0.430 nan 8.370 nan 0.000 0.445 30 E N 2.254 122.563 120.200 0.183 0.000 2.290 30 E HA 0.066 4.417 4.350 0.000 0.000 0.277 30 E C 0.657 177.432 176.600 0.291 0.000 1.035 30 E CA -0.248 56.264 56.400 0.186 0.000 0.873 30 E CB 0.680 30.479 29.700 0.164 0.000 1.029 30 E HN 0.425 nan 8.360 nan 0.000 0.419 31 I N 4.808 125.531 120.570 0.254 0.000 2.339 31 I HA 0.035 4.205 4.170 0.000 0.000 0.245 31 I C 0.483 176.945 176.117 0.575 0.000 1.096 31 I CA 0.582 62.124 61.300 0.403 0.000 1.408 31 I CB -0.019 38.148 38.000 0.279 0.000 1.092 31 I HN 0.491 nan 8.210 nan 0.000 0.423 32 F N -0.178 119.895 119.950 0.204 0.000 2.807 32 F HA 0.490 5.017 4.527 0.000 0.000 0.316 32 F C -1.013 174.828 175.800 0.068 0.000 1.162 32 F CA -1.246 56.758 58.000 0.006 0.000 0.910 32 F CB 0.812 39.468 39.000 -0.573 0.000 1.314 32 F HN -0.014 nan 8.300 nan 0.000 0.454 33 H N -0.513 118.654 119.070 0.161 0.000 2.985 33 H HA 0.786 5.342 4.556 0.000 0.000 0.360 33 H C -2.084 173.406 175.328 0.269 0.000 1.221 33 H CA -1.201 54.931 56.048 0.140 0.000 1.121 33 H CB 1.439 31.246 29.762 0.074 0.000 1.854 33 H HN 0.704 nan 8.280 nan 0.000 0.551 34 V N 2.069 122.144 119.914 0.269 0.000 2.350 34 V HA 0.042 4.162 4.120 0.000 0.000 0.276 34 V C 0.297 176.459 176.094 0.114 0.000 1.028 34 V CA -0.561 61.818 62.300 0.132 0.000 0.860 34 V CB 1.010 32.954 31.823 0.202 0.000 0.990 34 V HN 0.743 nan 8.190 nan 0.000 0.453 35 D N 5.520 125.916 120.400 -0.008 0.000 2.363 35 D HA 0.052 4.692 4.640 0.000 0.000 0.263 35 D C 1.046 177.394 176.300 0.080 0.000 1.258 35 D CA -0.200 53.843 54.000 0.072 0.000 0.907 35 D CB 1.160 41.974 40.800 0.023 0.000 1.107 35 D HN 0.319 nan 8.370 nan 0.000 0.495 36 M N 3.354 123.019 119.600 0.107 0.000 2.175 36 M HA -0.115 4.366 4.480 0.000 0.000 0.264 36 M C 1.952 178.293 176.300 0.069 0.000 1.063 36 M CA 0.841 56.193 55.300 0.086 0.000 1.119 36 M CB -1.235 31.422 32.600 0.095 0.000 1.377 36 M HN 0.514 nan 8.290 nan 0.000 0.415 37 A N 0.621 123.483 122.820 0.070 0.000 1.854 37 A HA -0.130 4.190 4.320 0.000 0.000 0.214 37 A C 2.187 179.797 177.584 0.044 0.000 1.192 37 A CA 1.429 53.500 52.037 0.058 0.000 0.611 37 A CB -0.426 18.611 19.000 0.062 0.000 0.832 37 A HN 0.479 nan 8.150 nan 0.000 0.442 38 K N -0.524 119.900 120.400 0.040 0.000 2.426 38 K HA 0.083 4.403 4.320 0.000 0.000 0.193 38 K C -0.472 176.138 176.600 0.016 0.000 1.028 38 K CA 0.263 56.566 56.287 0.027 0.000 1.047 38 K CB 0.080 32.595 32.500 0.025 0.000 0.821 38 K HN 0.413 nan 8.250 nan 0.000 0.513 39 K N 1.946 122.358 120.400 0.020 0.000 3.257 39 K HA -0.221 4.099 4.320 0.000 0.000 0.270 39 K C -0.892 175.703 176.600 -0.009 0.000 0.984 39 K CA 0.985 57.277 56.287 0.007 0.000 0.739 39 K CB -1.706 30.795 32.500 0.001 0.000 1.351 39 K HN 0.542 nan 8.250 nan 0.000 0.463 40 E N -1.446 118.746 120.200 -0.013 0.000 2.393 40 E HA 0.417 4.767 4.350 0.000 0.000 0.273 40 E C -0.923 175.634 176.600 -0.072 0.000 0.918 40 E CA -1.211 55.169 56.400 -0.033 0.000 0.773 40 E CB 1.480 31.167 29.700 -0.021 0.000 1.275 40 E HN -0.025 nan 8.360 nan 0.000 0.451 41 T N 1.367 115.855 114.554 -0.109 0.000 2.761 41 T HA 0.274 4.624 4.350 0.000 0.000 0.296 41 T C -0.402 174.083 174.700 -0.359 0.000 0.934 41 T CA -0.410 61.529 62.100 -0.270 0.000 1.091 41 T CB 0.487 69.101 68.868 -0.425 0.000 0.896 41 T HN 0.288 nan 8.240 nan 0.000 0.515 42 V N 4.806 124.472 119.914 -0.414 0.000 2.334 42 V HA 0.338 4.458 4.120 0.000 0.000 0.281 42 V C -0.492 175.481 176.094 -0.203 0.000 1.016 42 V CA -1.224 60.898 62.300 -0.297 0.000 0.832 42 V CB 0.604 32.194 31.823 -0.388 0.000 0.999 42 V HN 0.844 nan 8.190 nan 0.000 0.439 43 W N 3.673 125.053 121.300 0.132 0.000 2.261 43 W HA 0.513 5.173 4.660 0.000 0.000 0.323 43 W C 1.450 178.061 176.519 0.153 0.000 1.243 43 W CA -0.561 56.926 57.345 0.236 0.000 1.210 43 W CB 0.550 30.135 29.460 0.208 0.000 1.149 43 W HN 0.459 nan 8.180 nan 0.000 0.562 44 R N 1.562 122.307 120.500 0.407 0.000 2.081 44 R HA 0.042 4.382 4.340 0.000 0.000 0.235 44 R C -0.005 176.247 176.300 -0.079 0.000 1.131 44 R CA 1.465 57.673 56.100 0.179 0.000 0.960 44 R CB -0.410 30.031 30.300 0.234 0.000 0.856 44 R HN 0.520 nan 8.270 nan 0.000 0.436 45 L N 0.933 121.902 121.223 -0.423 0.000 2.356 45 L HA 0.256 4.597 4.340 0.000 0.000 0.277 45 L C 1.057 177.684 176.870 -0.406 0.000 0.996 45 L CA -0.668 53.800 54.840 -0.620 0.000 0.822 45 L CB 1.765 43.121 42.059 -1.171 0.000 1.256 45 L HN 0.188 nan 8.230 nan 0.000 0.413 46 E N 3.122 123.216 120.200 -0.177 0.000 2.108 46 E HA -0.268 4.082 4.350 0.000 0.000 0.203 46 E C 1.450 178.007 176.600 -0.072 0.000 1.022 46 E CA 2.329 58.694 56.400 -0.059 0.000 0.823 46 E CB 0.297 29.971 29.700 -0.044 0.000 0.744 46 E HN 0.787 nan 8.360 nan 0.000 0.456 47 E N -0.229 119.917 120.200 -0.089 0.000 2.265 47 E HA -0.188 4.162 4.350 0.000 0.000 0.196 47 E C 1.993 178.707 176.600 0.191 0.000 0.996 47 E CA 0.707 57.148 56.400 0.069 0.000 0.832 47 E CB -0.698 29.069 29.700 0.111 0.000 0.756 47 E HN 0.251 nan 8.360 nan 0.000 0.491 48 F N 2.149 122.014 119.950 -0.142 0.000 2.161 48 F HA 0.020 4.547 4.527 0.000 0.000 0.300 48 F C 2.671 177.994 175.800 -0.794 0.000 1.089 48 F CA 1.076 58.880 58.000 -0.327 0.000 1.282 48 F CB -1.380 37.564 39.000 -0.093 0.000 1.010 48 F HN 0.195 nan 8.300 nan 0.000 0.485 49 G N -0.457 107.830 108.800 -0.854 0.000 2.509 49 G HA2 -0.208 3.753 3.960 0.000 0.000 0.218 49 G HA3 -0.208 3.753 3.960 0.000 0.000 0.218 49 G C 1.794 176.411 174.900 -0.471 0.000 1.124 49 G CA 0.143 44.525 45.100 -1.198 0.000 0.776 49 G HN 0.285 nan 8.290 nan 0.000 0.547 50 R N -1.030 119.350 120.500 -0.201 0.000 2.297 50 R HA 0.197 4.537 4.340 0.000 0.000 0.197 50 R C 1.081 177.186 176.300 -0.324 0.000 0.943 50 R CA 0.187 56.158 56.100 -0.214 0.000 1.038 50 R CB 0.007 30.180 30.300 -0.212 0.000 0.957 50 R HN 0.424 nan 8.270 nan 0.000 0.484 51 F N -0.548 119.241 119.950 -0.268 0.000 2.712 51 F HA 0.387 4.915 4.527 0.001 0.000 0.297 51 F C 0.858 176.520 175.800 -0.230 0.000 1.114 51 F CA -0.316 57.557 58.000 -0.212 0.000 1.305 51 F CB 0.564 39.450 39.000 -0.189 0.000 1.086 51 F HN -0.133 nan 8.300 nan 0.000 0.599 52 A N -0.551 122.168 122.820 -0.168 0.000 2.583 52 A HA 0.793 5.113 4.320 0.000 0.000 0.289 52 A C -0.729 176.783 177.584 -0.119 0.000 1.151 52 A CA -0.068 51.888 52.037 -0.135 0.000 0.695 52 A CB 1.006 19.958 19.000 -0.080 0.000 1.290 52 A HN 0.047 nan 8.150 nan 0.000 0.419 53 S N -0.889 114.891 115.700 0.133 0.000 2.607 53 S HA 0.864 5.334 4.470 0.000 0.000 0.273 53 S C -1.262 173.507 174.600 0.283 0.000 1.148 53 S CA -0.543 57.828 58.200 0.285 0.000 0.833 53 S CB 1.640 64.904 63.200 0.107 0.000 1.130 53 S HN 1.960 nan 8.310 nan 0.000 0.470 54 F N 0.551 120.480 119.950 -0.035 0.000 2.623 54 F HA 0.430 4.957 4.527 0.001 0.000 0.323 54 F C -1.168 174.521 175.800 -0.186 0.000 1.158 54 F CA -0.475 57.389 58.000 -0.227 0.000 1.030 54 F CB 1.699 40.294 39.000 -0.675 0.000 1.280 54 F HN 0.790 nan 8.300 nan 0.000 0.474 55 E N 5.150 124.782 120.200 -0.946 0.000 2.104 55 E HA 0.332 4.682 4.350 0.000 0.000 0.278 55 E C 0.752 176.868 176.600 -0.807 0.000 1.127 55 E CA 0.238 56.234 56.400 -0.674 0.000 0.897 55 E CB 1.382 30.795 29.700 -0.479 0.000 1.043 55 E HN 0.792 nan 8.360 nan 0.000 0.410 56 A N 4.368 126.975 122.820 -0.355 0.000 1.948 56 A HA -0.290 4.030 4.320 0.000 0.000 0.220 56 A C 1.944 179.422 177.584 -0.176 0.000 1.177 56 A CA 1.350 53.302 52.037 -0.142 0.000 0.636 56 A CB -0.171 18.792 19.000 -0.061 0.000 0.815 56 A HN 0.565 nan 8.150 nan 0.000 0.449 57 Q N -0.650 119.030 119.800 -0.199 0.000 2.096 57 Q HA -0.221 4.120 4.340 0.000 0.000 0.208 57 Q C 2.213 178.118 176.000 -0.159 0.000 0.993 57 Q CA 1.845 57.558 55.803 -0.150 0.000 0.862 57 Q CB -1.258 27.398 28.738 -0.136 0.000 0.915 57 Q HN 0.682 nan 8.270 nan 0.000 0.416 58 G N 0.801 109.463 108.800 -0.230 0.000 2.442 58 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 58 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 58 G C 1.588 176.389 174.900 -0.165 0.000 1.141 58 G CA 1.408 46.411 45.100 -0.160 0.000 0.763 58 G HN 0.486 nan 8.290 nan 0.000 0.554 59 A N 0.587 123.216 122.820 -0.318 0.000 1.898 59 A HA 0.132 4.453 4.320 0.000 0.000 0.216 59 A C 2.353 179.811 177.584 -0.210 0.000 1.181 59 A CA 1.097 52.746 52.037 -0.646 0.000 0.620 59 A CB -0.335 18.119 19.000 -0.909 0.000 0.819 59 A HN 0.279 nan 8.150 nan 0.000 0.442 60 L N -0.605 120.549 121.223 -0.115 0.000 2.083 60 L HA -0.198 4.142 4.340 0.000 0.000 0.209 60 L C 2.970 179.831 176.870 -0.014 0.000 1.083 60 L CA 1.994 56.815 54.840 -0.031 0.000 0.752 60 L CB -1.562 40.480 42.059 -0.027 0.000 0.899 60 L HN 0.483 nan 8.230 nan 0.000 0.433 61 A N -0.107 122.695 122.820 -0.030 0.000 1.929 61 A HA -0.188 4.133 4.320 0.000 0.000 0.216 61 A C 2.060 179.656 177.584 0.019 0.000 1.176 61 A CA 1.574 53.606 52.037 -0.008 0.000 0.628 61 A CB -0.473 18.519 19.000 -0.013 0.000 0.816 61 A HN 0.395 nan 8.150 nan 0.000 0.444 62 N N 0.252 118.977 118.700 0.043 0.000 2.142 62 N HA -0.093 4.648 4.740 0.000 0.000 0.186 62 N C 1.452 177.027 175.510 0.109 0.000 1.023 62 N CA 1.294 54.411 53.050 0.111 0.000 0.852 62 N CB -0.278 38.348 38.487 0.232 0.000 0.998 62 N HN 0.351 nan 8.380 nan 0.000 0.424 63 I N 0.963 121.598 120.570 0.109 0.000 2.286 63 I HA -0.166 4.004 4.170 0.000 0.000 0.248 63 I C 2.142 178.259 176.117 -0.001 0.000 1.115 63 I CA 0.747 62.117 61.300 0.117 0.000 1.392 63 I CB -1.529 36.566 38.000 0.159 0.000 1.065 63 I HN 0.059 nan 8.210 nan 0.000 0.418 64 A N 0.575 123.384 122.820 -0.018 0.000 1.902 64 A HA -0.147 4.173 4.320 0.000 0.000 0.217 64 A C 2.539 180.071 177.584 -0.088 0.000 1.181 64 A CA 1.882 53.875 52.037 -0.073 0.000 0.623 64 A CB -0.898 18.081 19.000 -0.035 0.000 0.818 64 A HN 0.256 nan 8.150 nan 0.000 0.443 65 V N 0.610 120.503 119.914 -0.034 0.000 2.358 65 V HA -0.209 3.911 4.120 0.000 0.000 0.246 65 V C 2.107 178.181 176.094 -0.033 0.000 1.047 65 V CA 2.113 64.399 62.300 -0.023 0.000 1.035 65 V CB -0.814 31.017 31.823 0.013 0.000 0.658 65 V HN 0.496 nan 8.190 nan 0.000 0.452 66 D N 0.183 120.577 120.400 -0.010 0.000 2.117 66 D HA -0.206 4.434 4.640 0.000 0.000 0.197 66 D C 2.118 178.372 176.300 -0.077 0.000 0.987 66 D CA 1.536 55.547 54.000 0.019 0.000 0.829 66 D CB -0.196 40.675 40.800 0.118 0.000 0.961 66 D HN 0.454 nan 8.370 nan 0.000 0.460 67 K N 0.832 121.041 120.400 -0.317 0.000 2.057 67 K HA -0.110 4.211 4.320 0.000 0.000 0.207 67 K C 2.016 178.464 176.600 -0.254 0.000 1.049 67 K CA 1.399 57.312 56.287 -0.624 0.000 0.931 67 K CB -0.045 31.859 32.500 -0.994 0.000 0.714 67 K HN 0.025 nan 8.250 nan 0.000 0.440 68 A N 1.318 124.039 122.820 -0.166 0.000 1.930 68 A HA -0.137 4.183 4.320 0.000 0.000 0.217 68 A C 1.760 179.312 177.584 -0.053 0.000 1.175 68 A CA 1.552 53.537 52.037 -0.088 0.000 0.627 68 A CB -0.518 18.444 19.000 -0.063 0.000 0.815 68 A HN 0.387 nan 8.150 nan 0.000 0.443 69 N N -0.247 118.430 118.700 -0.040 0.000 2.270 69 N HA -0.100 4.640 4.740 0.000 0.000 0.181 69 N C 1.582 177.086 175.510 -0.010 0.000 1.016 69 N CA 1.278 54.318 53.050 -0.017 0.000 0.870 69 N CB -0.452 38.035 38.487 -0.000 0.000 0.979 69 N HN 0.445 nan 8.380 nan 0.000 0.431 70 L N 2.180 123.406 121.223 0.005 0.000 2.046 70 L HA -0.100 4.240 4.340 0.000 0.000 0.208 70 L C 1.932 178.802 176.870 -0.000 0.000 1.077 70 L CA 1.727 56.587 54.840 0.033 0.000 0.747 70 L CB -0.577 41.550 42.059 0.113 0.000 0.896 70 L HN 0.021 nan 8.230 nan 0.000 0.432 71 E N 0.251 120.444 120.200 -0.012 0.000 2.049 71 E HA -0.273 4.077 4.350 0.000 0.000 0.198 71 E C 2.354 178.921 176.600 -0.055 0.000 1.007 71 E CA 2.149 58.536 56.400 -0.022 0.000 0.809 71 E CB -0.592 29.097 29.700 -0.018 0.000 0.749 71 E HN 0.616 nan 8.360 nan 0.000 0.450 72 I N 0.532 121.075 120.570 -0.046 0.000 2.127 72 I HA -0.305 3.865 4.170 0.000 0.000 0.241 72 I C 2.664 178.734 176.117 -0.079 0.000 1.075 72 I CA 1.221 62.489 61.300 -0.054 0.000 1.334 72 I CB -0.261 37.718 38.000 -0.035 0.000 1.040 72 I HN 0.092 nan 8.210 nan 0.000 0.405 73 M N 0.511 120.072 119.600 -0.065 0.000 2.159 73 M HA -0.172 4.308 4.480 0.000 0.000 0.263 73 M C 2.271 178.497 176.300 -0.123 0.000 1.063 73 M CA 2.028 57.284 55.300 -0.072 0.000 1.110 73 M CB -0.708 31.867 32.600 -0.042 0.000 1.374 73 M HN 0.143 nan 8.290 nan 0.000 0.411 74 T N 0.003 114.466 114.554 -0.150 0.000 2.652 74 T HA -0.218 4.132 4.350 0.000 0.000 0.267 74 T C 1.828 176.215 174.700 -0.521 0.000 1.039 74 T CA 1.877 63.825 62.100 -0.254 0.000 1.153 74 T CB -0.305 68.438 68.868 -0.209 0.000 0.863 74 T HN 0.452 nan 8.240 nan 0.000 0.428 75 K N 0.730 120.809 120.400 -0.535 0.000 2.097 75 K HA -0.073 4.247 4.320 0.000 0.000 0.206 75 K C 2.511 178.933 176.600 -0.298 0.000 1.049 75 K CA 1.165 57.090 56.287 -0.603 0.000 0.933 75 K CB -0.079 32.262 32.500 -0.265 0.000 0.717 75 K HN 0.113 nan 8.250 nan 0.000 0.442 76 R N 0.474 120.863 120.500 -0.185 0.000 2.115 76 R HA -0.069 4.271 4.340 0.000 0.000 0.230 76 R C 2.106 178.352 176.300 -0.090 0.000 1.111 76 R CA 1.764 57.803 56.100 -0.101 0.000 0.976 76 R CB -0.097 30.160 30.300 -0.071 0.000 0.870 76 R HN 0.299 nan 8.270 nan 0.000 0.445 77 S N -0.253 115.374 115.700 -0.120 0.000 2.562 77 S HA -0.044 4.426 4.470 0.000 0.000 0.221 77 S C 0.468 175.033 174.600 -0.059 0.000 0.975 77 S CA 0.548 58.702 58.200 -0.077 0.000 0.918 77 S CB -0.097 63.060 63.200 -0.072 0.000 0.772 77 S HN 0.583 nan 8.310 nan 0.000 0.531 78 N N 0.448 119.086 118.700 -0.105 0.000 2.816 78 N HA -0.251 4.490 4.740 0.000 0.000 0.247 78 N C -0.713 174.899 175.510 0.170 0.000 1.100 78 N CA 0.807 53.879 53.050 0.037 0.000 0.687 78 N CB -2.687 35.846 38.487 0.077 0.000 1.003 78 N HN 0.569 nan 8.380 nan 0.000 0.554 79 Y N -3.182 117.118 120.300 -0.001 0.000 3.589 79 Y HA -0.278 4.272 4.550 0.000 0.000 0.218 79 Y C 0.386 176.283 175.900 -0.006 0.000 1.234 79 Y CA 1.070 59.168 58.100 -0.003 0.000 1.576 79 Y CB -2.596 35.860 38.460 -0.007 0.000 1.487 79 Y HN 0.319 nan 8.280 nan 0.000 0.616 80 T N 3.510 118.097 114.554 0.055 0.000 2.750 80 T HA 0.232 4.582 4.350 0.000 0.000 0.286 80 T C -1.152 173.566 174.700 0.031 0.000 0.911 80 T CA -0.908 61.216 62.100 0.040 0.000 1.130 80 T CB 0.610 69.487 68.868 0.015 0.000 0.873 80 T HN 0.193 nan 8.240 nan 0.000 0.536 81 P HA 0.306 nan 4.420 nan 0.000 0.274 81 P C 0.110 177.420 177.300 0.017 0.000 1.246 81 P CA -0.719 62.394 63.100 0.022 0.000 0.795 81 P CB 1.035 32.741 31.700 0.009 0.000 1.006 82 I N 0.190 120.771 120.570 0.018 0.000 2.720 82 I HA 0.082 4.252 4.170 0.000 0.000 0.287 82 I C 0.010 176.149 176.117 0.037 0.000 1.090 82 I CA -0.084 61.233 61.300 0.029 0.000 1.384 82 I CB 0.823 38.846 38.000 0.038 0.000 1.420 82 I HN 0.269 nan 8.210 nan 0.000 0.575 83 T N 6.522 121.103 114.554 0.044 0.000 2.743 83 T HA 0.226 4.576 4.350 0.000 0.000 0.293 83 T C -0.112 174.641 174.700 0.089 0.000 0.945 83 T CA -0.544 61.587 62.100 0.052 0.000 1.030 83 T CB 0.021 68.913 68.868 0.039 0.000 0.912 83 T HN 0.495 nan 8.240 nan 0.000 0.483 84 N N 2.400 121.171 118.700 0.118 0.000 2.492 84 N HA 0.160 4.900 4.740 0.000 0.000 0.262 84 N C -0.683 174.933 175.510 0.177 0.000 1.202 84 N CA -0.027 53.147 53.050 0.208 0.000 0.926 84 N CB 0.997 39.631 38.487 0.246 0.000 1.078 84 N HN 0.270 nan 8.380 nan 0.000 0.454 85 V N 4.749 124.783 119.914 0.200 0.000 2.380 85 V HA 0.254 4.374 4.120 0.000 0.000 0.286 85 V C -2.003 174.098 176.094 0.012 0.000 1.015 85 V CA -1.607 60.746 62.300 0.089 0.000 0.834 85 V CB 1.788 33.641 31.823 0.049 0.000 1.009 85 V HN 0.570 nan 8.190 nan 0.000 0.428 86 P HA 0.184 nan 4.420 nan 0.000 0.267 86 P C -2.637 174.547 177.300 -0.194 0.000 1.200 86 P CA -0.889 62.120 63.100 -0.152 0.000 0.772 86 P CB 0.408 32.083 31.700 -0.041 0.000 0.855 87 P HA 0.275 nan 4.420 nan 0.000 0.279 87 P C -0.557 176.623 177.300 -0.200 0.000 1.252 87 P CA -0.322 62.639 63.100 -0.232 0.000 0.811 87 P CB 1.230 32.617 31.700 -0.521 0.000 1.035 88 E N 0.269 120.358 120.200 -0.185 0.000 2.197 88 E HA 0.426 4.776 4.350 0.000 0.000 0.281 88 E C -0.705 175.743 176.600 -0.252 0.000 0.995 88 E CA -0.945 55.347 56.400 -0.179 0.000 0.808 88 E CB 1.556 31.163 29.700 -0.154 0.000 1.093 88 E HN 0.173 nan 8.360 nan 0.000 0.394 89 V N 2.666 122.464 119.914 -0.194 0.000 2.604 89 V HA 0.451 4.571 4.120 0.000 0.000 0.305 89 V C -0.236 175.806 176.094 -0.087 0.000 1.043 89 V CA -0.594 61.588 62.300 -0.197 0.000 0.888 89 V CB 2.106 33.807 31.823 -0.205 0.000 0.995 89 V HN 0.709 nan 8.190 nan 0.000 0.429 90 T N 3.256 117.794 114.554 -0.027 0.000 2.912 90 T HA 0.638 4.988 4.350 0.000 0.000 0.299 90 T C -0.880 173.892 174.700 0.120 0.000 1.052 90 T CA -0.487 61.665 62.100 0.086 0.000 0.996 90 T CB 2.012 70.992 68.868 0.187 0.000 1.070 90 T HN 0.350 nan 8.240 nan 0.000 0.465 91 V N 4.196 124.195 119.914 0.142 0.000 2.540 91 V HA 0.688 4.809 4.120 0.000 0.000 0.302 91 V C -0.578 175.618 176.094 0.169 0.000 1.035 91 V CA -0.638 61.755 62.300 0.155 0.000 0.873 91 V CB 1.374 33.303 31.823 0.176 0.000 0.992 91 V HN 0.707 nan 8.190 nan 0.000 0.428 92 L N 2.930 124.211 121.223 0.096 0.000 2.403 92 L HA 0.718 5.058 4.340 0.000 0.000 0.253 92 L C 0.039 176.873 176.870 -0.060 0.000 1.045 92 L CA -0.751 54.135 54.840 0.078 0.000 0.845 92 L CB 2.924 45.055 42.059 0.121 0.000 1.447 92 L HN 0.706 nan 8.230 nan 0.000 0.411 93 T N -3.034 111.503 114.554 -0.029 0.000 2.934 93 T HA 0.200 4.550 4.350 0.000 0.000 0.283 93 T C 0.562 175.281 174.700 0.031 0.000 1.005 93 T CA -0.729 61.339 62.100 -0.053 0.000 1.041 93 T CB 1.226 70.108 68.868 0.023 0.000 1.042 93 T HN 0.714 nan 8.240 nan 0.000 0.505 94 N N 0.275 118.994 118.700 0.030 0.000 2.461 94 N HA 0.027 4.767 4.740 0.000 0.000 0.188 94 N C 0.016 175.542 175.510 0.026 0.000 1.134 94 N CA -0.088 52.984 53.050 0.036 0.000 0.878 94 N CB -0.153 38.353 38.487 0.031 0.000 0.972 94 N HN 0.802 nan 8.380 nan 0.000 0.456 95 S N -1.169 114.550 115.700 0.032 0.000 2.565 95 S HA 0.469 4.939 4.470 0.000 0.000 0.269 95 S C -3.333 171.305 174.600 0.063 0.000 1.153 95 S CA -1.206 57.013 58.200 0.033 0.000 0.835 95 S CB 1.820 65.021 63.200 0.002 0.000 1.122 95 S HN -0.028 nan 8.310 nan 0.000 0.462 96 P HA 0.095 nan 4.420 nan 0.000 0.264 96 P C 0.038 177.398 177.300 0.101 0.000 1.193 96 P CA 0.047 63.213 63.100 0.110 0.000 0.763 96 P CB 0.501 32.254 31.700 0.089 0.000 0.810 97 V N 3.872 123.894 119.914 0.181 0.000 2.555 97 V HA 0.151 4.272 4.120 0.000 0.000 0.286 97 V C 0.027 176.122 176.094 0.002 0.000 1.044 97 V CA 0.079 62.450 62.300 0.118 0.000 1.026 97 V CB 0.040 32.062 31.823 0.331 0.000 0.981 97 V HN 0.502 nan 8.190 nan 0.000 0.480 98 E N 6.166 126.282 120.200 -0.140 0.000 2.224 98 E HA 0.406 4.757 4.350 0.000 0.000 0.265 98 E C -0.886 175.538 176.600 -0.294 0.000 0.878 98 E CA -0.778 55.515 56.400 -0.179 0.000 0.759 98 E CB 2.035 31.680 29.700 -0.091 0.000 1.164 98 E HN 0.725 nan 8.360 nan 0.000 0.414 99 L N 3.433 124.429 121.223 -0.379 0.000 2.653 99 L HA -0.101 4.239 4.340 0.000 0.000 0.288 99 L C 0.767 177.521 176.870 -0.192 0.000 1.243 99 L CA 0.342 54.988 54.840 -0.322 0.000 0.906 99 L CB -0.286 41.646 42.059 -0.212 0.000 1.154 99 L HN 0.670 nan 8.230 nan 0.000 0.498 100 R N 0.566 120.960 120.500 -0.178 0.000 3.875 100 R HA -0.151 4.190 4.340 0.000 0.000 0.321 100 R C -0.711 175.497 176.300 -0.153 0.000 1.196 100 R CA 0.795 56.813 56.100 -0.136 0.000 0.868 100 R CB -1.355 28.893 30.300 -0.085 0.000 1.333 100 R HN 0.538 nan 8.270 nan 0.000 0.522 101 E N 0.306 120.384 120.200 -0.203 0.000 2.155 101 E HA 0.306 4.657 4.350 0.000 0.000 0.264 101 E C -2.364 174.077 176.600 -0.265 0.000 0.886 101 E CA -2.386 53.901 56.400 -0.190 0.000 0.752 101 E CB 1.298 30.903 29.700 -0.159 0.000 1.133 101 E HN -0.086 nan 8.360 nan 0.000 0.414 102 P HA -0.079 nan 4.420 nan 0.000 0.263 102 P C -0.130 176.980 177.300 -0.318 0.000 1.168 102 P CA 0.659 63.593 63.100 -0.277 0.000 0.759 102 P CB 0.568 32.163 31.700 -0.176 0.000 0.782 103 N N 1.315 119.745 118.700 -0.450 0.000 3.243 103 N HA 0.512 5.252 4.740 0.000 0.000 0.280 103 N C -1.991 173.416 175.510 -0.172 0.000 1.545 103 N CA -0.438 52.405 53.050 -0.346 0.000 0.854 103 N CB 1.798 40.007 38.487 -0.465 0.000 1.612 103 N HN -0.022 nan 8.380 nan 0.000 0.577 104 V N 1.599 121.524 119.914 0.018 0.000 2.686 104 V HA 0.491 4.611 4.120 0.000 0.000 0.306 104 V C -0.276 175.812 176.094 -0.010 0.000 1.065 104 V CA -0.700 61.636 62.300 0.060 0.000 0.894 104 V CB 1.906 33.736 31.823 0.011 0.000 1.004 104 V HN 0.471 nan 8.190 nan 0.000 0.424 105 L N 5.345 126.396 121.223 -0.286 0.000 2.292 105 L HA 0.584 4.924 4.340 0.000 0.000 0.284 105 L C -0.673 176.111 176.870 -0.144 0.000 1.065 105 L CA -0.329 54.206 54.840 -0.510 0.000 0.806 105 L CB 1.441 42.852 42.059 -1.080 0.000 1.175 105 L HN 0.506 nan 8.230 nan 0.000 0.431 106 I N 2.890 123.491 120.570 0.052 0.000 2.362 106 I HA 0.203 4.373 4.170 0.000 0.000 0.289 106 I C -0.384 175.896 176.117 0.271 0.000 0.994 106 I CA -0.347 61.068 61.300 0.191 0.000 1.158 106 I CB 1.913 40.023 38.000 0.183 0.000 1.315 106 I HN 0.538 nan 8.210 nan 0.000 0.451 107 c N 7.821 126.597 118.600 0.293 0.000 2.223 107 c HA 0.425 4.996 4.570 0.000 0.000 0.324 107 c C -0.249 173.881 174.090 0.067 0.000 1.196 107 c CA -0.568 55.799 56.329 0.063 0.000 1.628 107 c CB -0.672 41.638 42.510 -0.333 0.000 2.229 107 c HN 0.596 nan 8.230 nan 0.000 0.486 108 F N 7.903 127.779 119.950 -0.124 0.000 2.371 108 F HA 0.638 5.165 4.527 -0.000 0.000 0.363 108 F C -0.259 175.386 175.800 -0.258 0.000 1.122 108 F CA -1.419 56.414 58.000 -0.278 0.000 1.129 108 F CB 0.433 39.328 39.000 -0.174 0.000 1.173 108 F HN 0.475 nan 8.300 nan 0.000 0.489 109 I N 6.043 126.312 120.570 -0.501 0.000 2.330 109 I HA 0.291 4.461 4.170 0.000 0.000 0.289 109 I C -0.736 175.100 176.117 -0.468 0.000 1.001 109 I CA -0.461 60.552 61.300 -0.479 0.000 1.193 109 I CB 1.359 39.136 38.000 -0.373 0.000 1.345 109 I HN 0.464 nan 8.210 nan 0.000 0.461 110 D N 4.954 125.052 120.400 -0.504 0.000 2.523 110 D HA 0.373 5.013 4.640 0.000 0.000 0.236 110 D C -0.701 175.576 176.300 -0.040 0.000 1.094 110 D CA -0.597 53.179 54.000 -0.374 0.000 0.942 110 D CB 1.473 41.737 40.800 -0.893 0.000 1.447 110 D HN 0.362 nan 8.370 nan 0.000 0.479 111 K N 0.690 121.030 120.400 -0.101 0.000 3.278 111 K HA -0.199 4.122 4.320 0.000 0.000 0.270 111 K C -0.736 175.848 176.600 -0.027 0.000 0.955 111 K CA 0.695 56.920 56.287 -0.102 0.000 0.723 111 K CB -1.887 30.560 32.500 -0.089 0.000 1.382 111 K HN 0.375 nan 8.250 nan 0.000 0.461 112 F N -2.746 117.133 119.950 -0.118 0.000 2.640 112 F HA 0.848 5.375 4.527 0.000 0.000 0.324 112 F C -0.145 175.682 175.800 0.045 0.000 1.077 112 F CA -1.007 56.902 58.000 -0.152 0.000 0.965 112 F CB 2.402 41.172 39.000 -0.384 0.000 1.351 112 F HN -0.129 nan 8.300 nan 0.000 0.487 113 T N 1.591 116.287 114.554 0.235 0.000 3.003 113 T HA 0.389 4.739 4.350 0.000 0.000 0.354 113 T C -3.219 171.703 174.700 0.369 0.000 1.651 113 T CA -1.042 61.216 62.100 0.264 0.000 1.103 113 T CB 1.817 70.783 68.868 0.163 0.000 1.450 113 T HN 0.662 nan 8.240 nan 0.000 0.484 114 P HA 0.318 nan 4.420 nan 0.000 0.273 114 P C -2.675 174.529 177.300 -0.160 0.000 1.250 114 P CA -1.351 61.758 63.100 0.015 0.000 0.793 114 P CB -0.292 31.414 31.700 0.010 0.000 1.011 115 P HA 0.110 nan 4.420 nan 0.000 0.249 115 P C -0.817 175.750 177.300 -1.221 0.000 1.737 115 P CA 0.195 62.404 63.100 -1.485 0.000 1.128 115 P CB -0.225 29.831 31.700 -2.739 0.000 1.942 116 V N 3.610 123.240 119.914 -0.474 0.000 2.653 116 V HA 0.351 4.472 4.120 0.000 0.000 0.298 116 V C 0.034 175.973 176.094 -0.257 0.000 1.097 116 V CA -0.751 61.352 62.300 -0.329 0.000 0.908 116 V CB 2.458 33.959 31.823 -0.536 0.000 1.024 116 V HN 0.337 nan 8.190 nan 0.000 0.435 117 V N 1.544 121.425 119.914 -0.054 0.000 3.147 117 V HA 0.774 4.894 4.120 0.000 0.000 0.306 117 V C -1.269 174.720 176.094 -0.175 0.000 1.209 117 V CA -0.738 61.449 62.300 -0.188 0.000 1.023 117 V CB 2.851 34.543 31.823 -0.218 0.000 1.059 117 V HN 0.681 nan 8.190 nan 0.000 0.435 118 N N 1.362 119.916 118.700 -0.244 0.000 2.442 118 N HA 0.728 5.468 4.740 0.000 0.000 0.274 118 N C -1.181 174.162 175.510 -0.278 0.000 1.002 118 N CA -0.189 52.739 53.050 -0.203 0.000 0.910 118 N CB 2.041 40.426 38.487 -0.170 0.000 1.244 118 N HN 0.714 nan 8.380 nan 0.000 0.492 119 V N 1.215 120.925 119.914 -0.339 0.000 2.604 119 V HA 0.669 4.789 4.120 0.000 0.000 0.305 119 V C 0.111 175.974 176.094 -0.385 0.000 1.043 119 V CA -0.671 61.314 62.300 -0.525 0.000 0.888 119 V CB 1.844 33.024 31.823 -1.071 0.000 0.995 119 V HN 0.793 nan 8.190 nan 0.000 0.429 120 T N -0.060 114.277 114.554 -0.362 0.000 2.916 120 T HA 0.652 5.002 4.350 0.000 0.000 0.305 120 T C -1.333 173.238 174.700 -0.216 0.000 1.119 120 T CA -0.652 61.341 62.100 -0.178 0.000 1.008 120 T CB 1.435 70.263 68.868 -0.067 0.000 1.129 120 T HN 0.458 nan 8.240 nan 0.000 0.480 121 W N 1.468 122.769 121.300 0.002 0.000 2.449 121 W HA 0.729 5.389 4.660 -0.000 0.000 0.331 121 W C -0.528 176.020 176.519 0.049 0.000 1.119 121 W CA -1.028 56.337 57.345 0.033 0.000 1.240 121 W CB 1.389 30.886 29.460 0.062 0.000 1.251 121 W HN 0.527 nan 8.180 nan 0.000 0.576 122 L N 3.310 124.737 121.223 0.339 0.000 2.381 122 L HA 0.543 4.883 4.340 0.000 0.000 0.274 122 L C -0.211 176.743 176.870 0.139 0.000 0.988 122 L CA -1.153 53.800 54.840 0.189 0.000 0.824 122 L CB 1.985 44.111 42.059 0.112 0.000 1.263 122 L HN 0.363 nan 8.230 nan 0.000 0.410 123 R N 3.896 124.404 120.500 0.015 0.000 2.310 123 R HA 0.312 4.652 4.340 0.000 0.000 0.324 123 R C -0.334 175.875 176.300 -0.150 0.000 0.955 123 R CA -0.402 55.550 56.100 -0.246 0.000 0.830 123 R CB 0.629 30.798 30.300 -0.218 0.000 1.154 123 R HN 0.736 nan 8.270 nan 0.000 0.458 124 N N 3.356 121.957 118.700 -0.164 0.000 2.716 124 N HA -0.224 4.516 4.740 0.000 0.000 0.250 124 N C 0.604 176.106 175.510 -0.014 0.000 1.033 124 N CA 1.546 54.559 53.050 -0.062 0.000 0.727 124 N CB -1.031 37.421 38.487 -0.060 0.000 0.950 124 N HN 1.102 nan 8.380 nan 0.000 0.541 125 G N -1.388 107.416 108.800 0.007 0.000 2.205 125 G HA2 -0.357 3.603 3.960 0.000 0.000 0.261 125 G HA3 -0.357 3.603 3.960 0.000 0.000 0.261 125 G C 0.012 174.927 174.900 0.025 0.000 0.980 125 G CA 0.918 46.033 45.100 0.024 0.000 0.632 125 G HN 0.520 nan 8.290 nan 0.000 0.533 126 K N 1.850 122.263 120.400 0.022 0.000 2.206 126 K HA 0.476 4.796 4.320 0.000 0.000 0.264 126 K C -2.378 174.257 176.600 0.058 0.000 0.967 126 K CA -2.047 54.260 56.287 0.033 0.000 0.844 126 K CB 2.319 34.833 32.500 0.024 0.000 1.099 126 K HN 0.045 nan 8.250 nan 0.000 0.441 127 P HA -0.044 nan 4.420 nan 0.000 0.265 127 P C -0.631 176.736 177.300 0.112 0.000 1.187 127 P CA -0.054 63.104 63.100 0.097 0.000 0.766 127 P CB 0.685 32.429 31.700 0.074 0.000 0.820 128 V N 3.242 123.254 119.914 0.163 0.000 2.735 128 V HA 0.380 4.500 4.120 0.000 0.000 0.310 128 V C 0.846 177.037 176.094 0.163 0.000 1.061 128 V CA -0.179 62.210 62.300 0.148 0.000 0.913 128 V CB 2.014 33.933 31.823 0.161 0.000 1.005 128 V HN 0.584 nan 8.190 nan 0.000 0.428 129 T N -0.068 114.555 114.554 0.116 0.000 3.009 129 T HA 0.046 4.396 4.350 0.000 0.000 0.267 129 T C 0.688 175.434 174.700 0.078 0.000 0.942 129 T CA 0.452 62.621 62.100 0.116 0.000 0.883 129 T CB 0.359 69.288 68.868 0.102 0.000 1.192 129 T HN 0.835 nan 8.240 nan 0.000 0.524 130 T N 1.128 115.717 114.554 0.057 0.000 2.793 130 T HA 0.414 4.764 4.350 0.000 0.000 0.289 130 T C 1.640 176.350 174.700 0.017 0.000 0.956 130 T CA 0.556 62.678 62.100 0.037 0.000 1.177 130 T CB 0.314 69.203 68.868 0.034 0.000 0.897 130 T HN 0.500 nan 8.240 nan 0.000 0.533 131 G N 2.187 110.997 108.800 0.017 0.000 2.184 131 G HA2 -0.289 3.672 3.960 0.000 0.000 0.264 131 G HA3 -0.289 3.672 3.960 0.000 0.000 0.264 131 G C 0.304 175.208 174.900 0.006 0.000 0.975 131 G CA 0.155 45.256 45.100 0.001 0.000 0.642 131 G HN 1.956 nan 8.290 nan 0.000 0.536 132 V N -0.203 119.730 119.914 0.031 0.000 2.843 132 V HA 0.741 4.861 4.120 0.000 0.000 0.305 132 V C 0.425 176.595 176.094 0.127 0.000 1.065 132 V CA 0.461 62.809 62.300 0.081 0.000 1.116 132 V CB 1.359 33.288 31.823 0.176 0.000 0.968 132 V HN 1.711 nan 8.190 nan 0.000 0.487 133 S N 2.438 118.252 115.700 0.190 0.000 2.671 133 S HA 0.867 5.337 4.470 0.000 0.000 0.277 133 S C -0.855 173.862 174.600 0.196 0.000 1.165 133 S CA -0.341 57.956 58.200 0.162 0.000 0.822 133 S CB 2.236 65.498 63.200 0.103 0.000 1.150 133 S HN 1.411 nan 8.310 nan 0.000 0.479 134 E N -0.693 119.552 120.200 0.076 0.000 2.437 134 E HA 0.582 4.932 4.350 0.000 0.000 0.280 134 E C -1.103 175.487 176.600 -0.018 0.000 1.044 134 E CA -1.074 55.242 56.400 -0.140 0.000 0.826 134 E CB 1.208 30.460 29.700 -0.747 0.000 1.358 134 E HN 0.792 nan 8.360 nan 0.000 0.459 135 T N -1.729 112.814 114.554 -0.018 0.000 2.923 135 T HA 0.651 5.001 4.350 0.000 0.000 0.281 135 T C 0.846 175.458 174.700 -0.147 0.000 0.995 135 T CA -0.159 61.956 62.100 0.024 0.000 0.985 135 T CB 1.122 70.105 68.868 0.190 0.000 1.114 135 T HN 0.690 nan 8.240 nan 0.000 0.548 136 V N -1.666 118.139 119.914 -0.182 0.000 3.610 136 V HA 0.593 4.713 4.120 0.000 0.000 0.285 136 V C -0.055 175.923 176.094 -0.192 0.000 1.012 136 V CA -1.242 60.886 62.300 -0.288 0.000 0.975 136 V CB -0.499 31.129 31.823 -0.324 0.000 1.247 136 V HN 0.739 nan 8.190 nan 0.000 0.424 137 F N 1.440 121.470 119.950 0.132 0.000 2.444 137 F HA 0.530 5.057 4.527 0.000 0.000 0.360 137 F C 0.342 176.311 175.800 0.281 0.000 1.106 137 F CA -0.151 57.976 58.000 0.210 0.000 1.170 137 F CB 0.067 39.130 39.000 0.105 0.000 1.113 137 F HN 0.229 nan 8.300 nan 0.000 0.521 138 L N 6.386 127.855 121.223 0.409 0.000 2.334 138 L HA 0.435 4.775 4.340 0.000 0.000 0.277 138 L C -2.058 174.977 176.870 0.274 0.000 1.075 138 L CA -2.097 52.930 54.840 0.311 0.000 0.804 138 L CB 1.052 43.285 42.059 0.290 0.000 1.174 138 L HN 0.349 nan 8.230 nan 0.000 0.438 139 P HA 0.311 nan 4.420 nan 0.000 0.276 139 P C -1.145 176.096 177.300 -0.098 0.000 1.244 139 P CA -0.515 62.557 63.100 -0.046 0.000 0.801 139 P CB 1.303 32.989 31.700 -0.023 0.000 1.006 140 R N 0.376 120.745 120.500 -0.220 0.000 2.854 140 R HA 0.223 4.563 4.340 0.000 0.000 0.271 140 R C 0.989 177.171 176.300 -0.196 0.000 0.994 140 R CA -0.619 55.375 56.100 -0.176 0.000 0.945 140 R CB 1.042 31.214 30.300 -0.213 0.000 1.194 140 R HN 0.322 nan 8.270 nan 0.000 0.476 141 E N 1.012 121.103 120.200 -0.182 0.000 2.204 141 E HA -0.177 4.173 4.350 0.000 0.000 0.195 141 E C 0.595 176.904 176.600 -0.484 0.000 0.990 141 E CA 1.750 58.008 56.400 -0.236 0.000 0.821 141 E CB 0.060 29.659 29.700 -0.167 0.000 0.750 141 E HN 0.580 nan 8.360 nan 0.000 0.477 142 D N -1.997 118.157 120.400 -0.410 0.000 2.349 142 D HA -0.075 4.565 4.640 0.000 0.000 0.224 142 D C -0.228 175.768 176.300 -0.507 0.000 1.029 142 D CA 0.467 54.185 54.000 -0.470 0.000 0.879 142 D CB -0.528 40.118 40.800 -0.255 0.000 0.906 142 D HN 0.437 nan 8.370 nan 0.000 0.528 143 H N -2.178 116.737 119.070 -0.258 0.000 3.257 143 H HA -0.131 4.426 4.556 0.001 0.000 0.222 143 H C -0.020 174.962 175.328 -0.576 0.000 1.143 143 H CA 0.259 56.088 56.048 -0.366 0.000 1.152 143 H CB -1.841 27.781 29.762 -0.232 0.000 1.188 143 H HN 0.225 nan 8.280 nan 0.000 0.315 144 L N -0.348 120.595 121.223 -0.467 0.000 2.657 144 L HA 0.584 4.924 4.340 0.000 0.000 0.240 144 L C 0.437 176.752 176.870 -0.926 0.000 1.151 144 L CA -0.675 53.840 54.840 -0.542 0.000 0.831 144 L CB 0.391 42.269 42.059 -0.301 0.000 1.539 144 L HN -0.074 nan 8.230 nan 0.000 0.511 145 F N -1.224 118.382 119.950 -0.574 0.000 2.631 145 F HA 0.644 5.171 4.527 0.000 0.000 0.328 145 F C -0.286 175.150 175.800 -0.608 0.000 1.067 145 F CA -0.805 56.849 58.000 -0.578 0.000 0.969 145 F CB 1.647 40.250 39.000 -0.661 0.000 1.332 145 F HN 0.155 nan 8.300 nan 0.000 0.490 146 R N 0.655 121.165 120.500 0.017 0.000 2.795 146 R HA 0.736 5.076 4.340 0.000 0.000 0.275 146 R C -1.530 174.926 176.300 0.260 0.000 0.981 146 R CA -1.251 54.917 56.100 0.112 0.000 0.917 146 R CB 2.830 33.235 30.300 0.174 0.000 1.202 146 R HN 0.590 nan 8.270 nan 0.000 0.469 147 K N 1.827 122.316 120.400 0.148 0.000 2.557 147 K HA 0.414 4.735 4.320 0.000 0.000 0.261 147 K C -1.798 174.778 176.600 -0.040 0.000 0.932 147 K CA -0.564 55.802 56.287 0.131 0.000 0.829 147 K CB 1.324 33.919 32.500 0.159 0.000 1.358 147 K HN 0.348 nan 8.250 nan 0.000 0.430 148 F N 1.792 121.787 119.950 0.075 0.000 2.508 148 F HA 0.439 4.966 4.527 0.000 0.000 0.325 148 F C -0.210 175.415 175.800 -0.292 0.000 1.090 148 F CA -0.560 57.394 58.000 -0.076 0.000 0.945 148 F CB 1.742 40.623 39.000 -0.200 0.000 1.156 148 F HN 0.485 nan 8.300 nan 0.000 0.463 149 H N 1.069 120.026 119.070 -0.189 0.000 2.600 149 H HA 0.549 5.105 4.556 0.000 0.000 0.357 149 H C -1.436 173.895 175.328 0.004 0.000 1.106 149 H CA -0.872 55.153 56.048 -0.038 0.000 1.193 149 H CB 1.435 31.200 29.762 0.004 0.000 1.594 149 H HN 0.448 nan 8.280 nan 0.000 0.526 150 Y N 1.828 122.397 120.300 0.448 0.000 2.485 150 Y HA 0.478 5.029 4.550 0.000 0.000 0.345 150 Y C -0.890 174.929 175.900 -0.134 0.000 0.998 150 Y CA -1.195 57.019 58.100 0.190 0.000 1.059 150 Y CB 1.819 40.309 38.460 0.050 0.000 1.234 150 Y HN 0.388 nan 8.280 nan 0.000 0.461 151 L N 4.867 125.856 121.223 -0.390 0.000 2.518 151 L HA 0.622 4.962 4.340 0.000 0.000 0.262 151 L C -3.154 173.482 176.870 -0.390 0.000 0.982 151 L CA -2.291 52.108 54.840 -0.736 0.000 0.873 151 L CB 1.512 42.477 42.059 -1.825 0.000 1.198 151 L HN 0.259 nan 8.230 nan 0.000 0.427 152 P HA 0.427 nan 4.420 nan 0.000 0.271 152 P C -1.347 175.974 177.300 0.035 0.000 1.216 152 P CA 0.263 63.331 63.100 -0.053 0.000 0.776 152 P CB 0.502 32.163 31.700 -0.065 0.000 0.881 153 F N 1.480 121.276 119.950 -0.257 0.000 2.741 153 F HA 0.638 5.165 4.527 0.000 0.000 0.313 153 F C -2.439 173.277 175.800 -0.141 0.000 1.153 153 F CA -1.674 56.201 58.000 -0.208 0.000 0.931 153 F CB 0.540 39.316 39.000 -0.374 0.000 1.335 153 F HN 0.024 nan 8.300 nan 0.000 0.460 154 L N 3.585 124.671 121.223 -0.229 0.000 2.295 154 L HA 0.672 5.012 4.340 0.000 0.000 0.281 154 L C -2.611 174.123 176.870 -0.226 0.000 1.018 154 L CA -2.321 52.332 54.840 -0.312 0.000 0.841 154 L CB 0.910 42.908 42.059 -0.102 0.000 1.218 154 L HN 0.405 nan 8.230 nan 0.000 0.424 155 P HA 0.220 nan 4.420 nan 0.000 0.264 155 P C -1.101 176.190 177.300 -0.016 0.000 1.183 155 P CA 0.182 63.212 63.100 -0.118 0.000 0.763 155 P CB 0.715 32.231 31.700 -0.307 0.000 0.807 156 S N -0.102 115.695 115.700 0.162 0.000 2.587 156 S HA 0.386 4.856 4.470 0.000 0.000 0.269 156 S C 0.620 175.372 174.600 0.253 0.000 1.154 156 S CA -0.120 58.160 58.200 0.133 0.000 0.824 156 S CB 0.792 64.073 63.200 0.134 0.000 1.118 156 S HN 0.390 nan 8.310 nan 0.000 0.462 157 T N -1.413 113.276 114.554 0.225 0.000 3.100 157 T HA 0.217 4.567 4.350 0.000 0.000 0.253 157 T C 0.775 175.571 174.700 0.161 0.000 1.118 157 T CA 0.437 62.684 62.100 0.245 0.000 1.058 157 T CB -0.234 68.755 68.868 0.203 0.000 0.953 157 T HN 0.539 nan 8.240 nan 0.000 0.515 158 E N 1.560 121.845 120.200 0.142 0.000 2.250 158 E HA 0.114 4.464 4.350 0.000 0.000 0.192 158 E C 0.078 176.729 176.600 0.086 0.000 0.986 158 E CA 0.483 56.942 56.400 0.098 0.000 0.849 158 E CB 0.078 29.824 29.700 0.077 0.000 0.797 158 E HN 0.663 nan 8.360 nan 0.000 0.482 159 D N 0.672 121.147 120.400 0.125 0.000 2.217 159 D HA 0.302 4.942 4.640 0.000 0.000 0.248 159 D C 0.173 176.505 176.300 0.054 0.000 1.008 159 D CA -0.530 53.490 54.000 0.035 0.000 0.914 159 D CB 2.597 43.390 40.800 -0.012 0.000 1.182 159 D HN -0.168 nan 8.370 nan 0.000 0.451 160 V N -1.118 118.731 119.914 -0.109 0.000 2.735 160 V HA 0.662 4.782 4.120 0.000 0.000 0.310 160 V C -1.506 174.466 176.094 -0.203 0.000 1.061 160 V CA -0.713 61.569 62.300 -0.030 0.000 0.913 160 V CB 1.275 33.156 31.823 0.098 0.000 1.005 160 V HN 0.411 nan 8.190 nan 0.000 0.428 161 Y N 0.918 121.237 120.300 0.031 0.000 2.598 161 Y HA 0.839 5.389 4.550 0.000 0.000 0.340 161 Y C -0.138 175.809 175.900 0.079 0.000 1.038 161 Y CA -0.804 57.352 58.100 0.092 0.000 1.100 161 Y CB 2.205 40.720 38.460 0.092 0.000 1.281 161 Y HN 0.731 nan 8.280 nan 0.000 0.488 162 D N 0.042 120.641 120.400 0.332 0.000 2.859 162 D HA 0.208 4.848 4.640 0.000 0.000 0.223 162 D C -1.653 174.721 176.300 0.124 0.000 1.218 162 D CA -0.333 53.797 54.000 0.215 0.000 0.850 162 D CB 2.691 43.592 40.800 0.168 0.000 1.656 162 D HN 0.553 nan 8.370 nan 0.000 0.484 163 c N 2.460 121.014 118.600 -0.077 0.000 2.251 163 c HA 0.487 5.057 4.570 0.000 0.000 0.323 163 c C 0.216 174.123 174.090 -0.305 0.000 1.241 163 c CA -0.557 55.505 56.329 -0.444 0.000 1.601 163 c CB -0.501 41.628 42.510 -0.635 0.000 2.251 163 c HN 0.513 nan 8.230 nan 0.000 0.488 164 R N 4.993 125.314 120.500 -0.299 0.000 2.207 164 R HA 0.663 5.003 4.340 0.000 0.000 0.334 164 R C -1.246 174.881 176.300 -0.288 0.000 1.013 164 R CA -0.228 55.742 56.100 -0.217 0.000 0.858 164 R CB 0.804 31.021 30.300 -0.139 0.000 1.094 164 R HN 0.673 nan 8.270 nan 0.000 0.457 165 V N 4.301 124.058 119.914 -0.263 0.000 2.495 165 V HA 0.344 4.464 4.120 0.000 0.000 0.298 165 V C -0.437 175.522 176.094 -0.226 0.000 1.031 165 V CA -0.761 61.361 62.300 -0.297 0.000 0.871 165 V CB 1.824 33.442 31.823 -0.341 0.000 0.988 165 V HN 0.810 nan 8.190 nan 0.000 0.432 166 E N 3.730 123.789 120.200 -0.234 0.000 2.176 166 E HA 0.539 4.889 4.350 0.000 0.000 0.267 166 E C -1.191 175.262 176.600 -0.246 0.000 0.893 166 E CA -0.575 55.705 56.400 -0.199 0.000 0.761 166 E CB 2.057 31.646 29.700 -0.185 0.000 1.133 166 E HN 0.716 nan 8.360 nan 0.000 0.409 167 H N 2.824 121.701 119.070 -0.322 0.000 2.996 167 H HA 0.073 4.629 4.556 0.001 0.000 0.368 167 H C -0.228 174.971 175.328 -0.215 0.000 1.185 167 H CA -0.635 55.176 56.048 -0.395 0.000 1.160 167 H CB 0.947 30.508 29.762 -0.335 0.000 1.820 167 H HN 0.690 nan 8.280 nan 0.000 0.547 168 W N 2.475 123.489 121.300 -0.477 0.000 2.468 168 W HA -0.026 4.634 4.660 0.000 0.000 0.262 168 W C 1.741 178.252 176.519 -0.014 0.000 1.241 168 W CA 1.229 58.444 57.345 -0.217 0.000 1.232 168 W CB -0.905 28.399 29.460 -0.260 0.000 1.124 168 W HN 0.751 nan 8.180 nan 0.000 0.597 169 G N -0.107 108.951 108.800 0.429 0.000 2.712 169 G HA2 0.120 4.080 3.960 0.000 0.000 0.212 169 G HA3 0.120 4.080 3.960 0.000 0.000 0.212 169 G C 0.499 175.505 174.900 0.177 0.000 1.142 169 G CA -0.177 45.118 45.100 0.326 0.000 0.789 169 G HN -0.019 nan 8.290 nan 0.000 0.535 170 L N 0.773 122.089 121.223 0.155 0.000 2.307 170 L HA 0.333 4.673 4.340 0.000 0.000 0.282 170 L C 0.464 177.366 176.870 0.053 0.000 1.051 170 L CA -0.917 53.959 54.840 0.061 0.000 0.804 170 L CB 1.718 43.785 42.059 0.014 0.000 1.197 170 L HN -0.081 nan 8.230 nan 0.000 0.431 171 D N 0.742 121.160 120.400 0.031 0.000 2.183 171 D HA -0.035 4.606 4.640 0.000 0.000 0.203 171 D C 0.294 176.603 176.300 0.016 0.000 0.969 171 D CA 1.340 55.355 54.000 0.026 0.000 0.842 171 D CB 0.389 41.197 40.800 0.014 0.000 0.957 171 D HN 0.411 nan 8.370 nan 0.000 0.484 172 E N -0.518 119.683 120.200 0.002 0.000 2.383 172 E HA 0.372 4.722 4.350 0.000 0.000 0.275 172 E C -2.575 174.008 176.600 -0.027 0.000 0.918 172 E CA -1.990 54.405 56.400 -0.009 0.000 0.764 172 E CB 1.627 31.320 29.700 -0.012 0.000 1.252 172 E HN -0.173 nan 8.360 nan 0.000 0.449 173 P HA 0.005 nan 4.420 nan 0.000 0.265 173 P C -0.585 176.676 177.300 -0.066 0.000 1.187 173 P CA -0.205 62.857 63.100 -0.063 0.000 0.766 173 P CB 0.329 31.992 31.700 -0.061 0.000 0.820 174 L N 4.492 125.659 121.223 -0.093 0.000 2.295 174 L HA 0.458 4.798 4.340 0.000 0.000 0.285 174 L C -1.303 175.510 176.870 -0.095 0.000 1.035 174 L CA -0.397 54.389 54.840 -0.089 0.000 0.806 174 L CB 0.788 42.781 42.059 -0.110 0.000 1.214 174 L HN 0.110 nan 8.230 nan 0.000 0.426 175 L N 5.765 126.953 121.223 -0.058 0.000 2.333 175 L HA 0.562 4.902 4.340 0.000 0.000 0.280 175 L C -0.407 176.464 176.870 0.002 0.000 1.004 175 L CA -0.312 54.508 54.840 -0.033 0.000 0.820 175 L CB 1.443 43.505 42.059 0.004 0.000 1.247 175 L HN 0.412 nan 8.230 nan 0.000 0.416 176 K N 2.080 122.482 120.400 0.004 0.000 2.293 176 K HA 0.364 4.684 4.320 0.000 0.000 0.267 176 K C -0.825 175.870 176.600 0.159 0.000 1.010 176 K CA -0.725 55.598 56.287 0.060 0.000 0.875 176 K CB 1.304 33.811 32.500 0.011 0.000 1.106 176 K HN 0.493 nan 8.250 nan 0.000 0.450 177 H N 0.983 120.113 119.070 0.099 0.000 2.511 177 H HA 0.421 4.977 4.556 0.000 0.000 0.346 177 H C -1.262 174.218 175.328 0.252 0.000 1.128 177 H CA 0.075 56.215 56.048 0.153 0.000 1.342 177 H CB 0.811 30.621 29.762 0.080 0.000 1.470 177 H HN 0.638 nan 8.280 nan 0.000 0.546 178 W N 4.572 125.627 121.300 -0.409 0.000 3.425 178 W HA 0.338 4.998 4.660 0.000 0.000 0.318 178 W C -1.804 174.574 176.519 -0.235 0.000 1.201 178 W CA -0.490 56.742 57.345 -0.188 0.000 1.212 178 W CB 1.214 30.644 29.460 -0.050 0.000 1.355 178 W HN 0.792 nan 8.180 nan 0.000 0.515 179 E N 4.573 124.150 120.200 -1.038 0.000 2.380 179 E HA 0.396 4.746 4.350 0.000 0.000 0.281 179 E C -1.968 173.965 176.600 -1.113 0.000 0.999 179 E CA -1.045 54.883 56.400 -0.786 0.000 0.800 179 E CB 2.136 31.686 29.700 -0.249 0.000 1.228 179 E HN 0.268 nan 8.360 nan 0.000 0.436 180 F N 1.854 121.352 119.950 -0.753 0.000 2.371 180 F HA 0.504 5.031 4.527 0.001 0.000 0.329 180 F C -0.423 175.269 175.800 -0.179 0.000 1.107 180 F CA 0.416 58.188 58.000 -0.381 0.000 1.137 180 F CB 0.935 39.945 39.000 0.017 0.000 1.214 180 F HN 0.534 nan 8.300 nan 0.000 0.536 181 D N 0.000 119.660 120.400 -1.234 0.000 6.856 181 D HA 0.000 4.640 4.640 0.000 0.000 0.175 181 D CA 0.000 53.559 54.000 -0.736 0.000 0.868 181 D CB 0.000 40.559 40.800 -0.402 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683