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 2zl1_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADDLKRFLYK KLPSVEGLHA IVVSDRDGVP VIKVANDNAP EHALRPGFLS DATA SEQUENCE TFALATDQGS KAGASKNKSI ICYYNTYQVV QFNRLPLVVS FIASSSANTG DATA SEQUENCE LIVSLEKELA PLFEELRQV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.022 19.000 0.036 0.000 0.831 3 D N 0.534 120.949 120.400 0.026 0.000 2.219 3 D HA -0.194 4.463 4.640 0.028 0.000 0.205 3 D C 1.064 177.390 176.300 0.044 0.000 0.970 3 D CA 1.665 55.682 54.000 0.029 0.000 0.851 3 D CB 0.167 40.976 40.800 0.015 0.000 0.943 3 D HN 0.388 nan 8.370 nan 0.000 0.488 4 D N 0.094 120.518 120.400 0.040 0.000 2.084 4 D HA -0.156 4.500 4.640 0.028 0.000 0.194 4 D C 2.188 178.542 176.300 0.090 0.000 0.990 4 D CA 0.540 54.570 54.000 0.050 0.000 0.826 4 D CB -0.374 40.436 40.800 0.017 0.000 0.971 4 D HN 0.236 nan 8.370 nan 0.000 0.453 5 L N 1.225 122.493 121.223 0.074 0.000 2.017 5 L HA -0.085 4.271 4.340 0.028 0.000 0.208 5 L C 2.247 179.226 176.870 0.181 0.000 1.073 5 L CA 1.928 56.835 54.840 0.112 0.000 0.745 5 L CB -0.905 41.199 42.059 0.075 0.000 0.894 5 L HN -0.045 nan 8.230 nan 0.000 0.432 6 K N -0.519 119.959 120.400 0.130 0.000 2.001 6 K HA -0.293 4.044 4.320 0.028 0.000 0.214 6 K C 2.461 179.154 176.600 0.155 0.000 1.050 6 K CA 2.186 58.548 56.287 0.126 0.000 0.934 6 K CB -0.319 32.225 32.500 0.074 0.000 0.718 6 K HN 0.297 nan 8.250 nan 0.000 0.443 7 R N -0.450 120.130 120.500 0.134 0.000 2.081 7 R HA -0.161 4.195 4.340 0.028 0.000 0.235 7 R C 2.301 178.716 176.300 0.191 0.000 1.131 7 R CA 1.659 57.842 56.100 0.139 0.000 0.960 7 R CB -0.434 29.920 30.300 0.089 0.000 0.856 7 R HN 0.318 nan 8.270 nan 0.000 0.436 8 F N 1.287 121.277 119.950 0.067 0.000 2.095 8 F HA -0.222 4.321 4.527 0.026 0.000 0.298 8 F C 1.757 177.594 175.800 0.062 0.000 1.104 8 F CA 1.675 59.706 58.000 0.051 0.000 1.232 8 F CB -0.258 38.751 39.000 0.015 0.000 0.987 8 F HN -0.007 nan 8.300 nan 0.000 0.475 9 L N -1.014 120.314 121.223 0.175 0.000 2.046 9 L HA -0.257 4.099 4.340 0.028 0.000 0.208 9 L C 2.392 179.256 176.870 -0.009 0.000 1.077 9 L CA 1.699 56.581 54.840 0.070 0.000 0.747 9 L CB -1.129 41.039 42.059 0.181 0.000 0.896 9 L HN 0.275 nan 8.230 nan 0.000 0.432 10 Y N 1.312 121.591 120.300 -0.035 0.000 2.128 10 Y HA -0.279 4.288 4.550 0.028 0.000 0.284 10 Y C 2.386 178.237 175.900 -0.082 0.000 1.154 10 Y CA 1.692 59.769 58.100 -0.039 0.000 1.149 10 Y CB -0.074 38.375 38.460 -0.017 0.000 0.976 10 Y HN -0.003 nan 8.280 nan 0.000 0.505 11 K N -0.134 120.218 120.400 -0.079 0.000 2.525 11 K HA -0.066 4.270 4.320 0.028 0.000 0.192 11 K C 1.739 178.161 176.600 -0.297 0.000 1.029 11 K CA 0.336 56.520 56.287 -0.172 0.000 1.029 11 K CB 0.094 32.548 32.500 -0.076 0.000 0.814 11 K HN 0.144 nan 8.250 nan 0.000 0.503 12 K N 0.756 120.943 120.400 -0.356 0.000 2.305 12 K HA 0.055 4.391 4.320 0.028 0.000 0.199 12 K C 1.802 178.293 176.600 -0.181 0.000 1.047 12 K CA 0.411 56.519 56.287 -0.299 0.000 0.976 12 K CB 0.067 32.394 32.500 -0.290 0.000 0.765 12 K HN 0.174 nan 8.250 nan 0.000 0.474 13 L N 0.977 122.070 121.223 -0.217 0.000 2.021 13 L HA -0.203 4.154 4.340 0.028 0.000 0.215 13 L C -0.741 176.056 176.870 -0.121 0.000 1.074 13 L CA 1.710 56.449 54.840 -0.168 0.000 0.760 13 L CB -1.656 40.240 42.059 -0.273 0.000 0.889 13 L HN 0.063 nan 8.230 nan 0.000 0.433 14 P HA -0.073 nan 4.420 nan 0.000 0.237 14 P C 1.544 178.805 177.300 -0.065 0.000 1.178 14 P CA 0.971 64.018 63.100 -0.088 0.000 0.766 14 P CB -0.086 31.561 31.700 -0.088 0.000 0.876 15 S N -1.838 113.818 115.700 -0.073 0.000 2.474 15 S HA -0.009 4.478 4.470 0.028 0.000 0.235 15 S C 0.737 175.315 174.600 -0.036 0.000 0.997 15 S CA 0.411 58.579 58.200 -0.053 0.000 0.949 15 S CB -0.749 62.416 63.200 -0.058 0.000 0.766 15 S HN -0.062 nan 8.310 nan 0.000 0.517 16 V N 1.815 121.708 119.914 -0.034 0.000 2.482 16 V HA 0.377 4.513 4.120 0.028 0.000 0.295 16 V C -0.205 175.872 176.094 -0.028 0.000 1.026 16 V CA -0.965 61.318 62.300 -0.028 0.000 0.856 16 V CB 1.632 33.438 31.823 -0.028 0.000 1.001 16 V HN 0.374 nan 8.190 nan 0.000 0.424 17 E N 2.945 123.133 120.200 -0.020 0.000 2.415 17 E HA 0.313 4.679 4.350 0.028 0.000 0.263 17 E C 1.283 177.869 176.600 -0.024 0.000 0.995 17 E CA 1.126 57.519 56.400 -0.011 0.000 0.915 17 E CB 0.686 30.386 29.700 -0.000 0.000 0.951 17 E HN 1.119 nan 8.360 nan 0.000 0.449 18 G N 3.544 112.332 108.800 -0.021 0.000 2.184 18 G HA2 -0.296 3.680 3.960 0.028 0.000 0.264 18 G HA3 -0.296 3.680 3.960 0.028 0.000 0.264 18 G C 0.002 174.699 174.900 -0.338 0.000 0.975 18 G CA 0.383 45.427 45.100 -0.094 0.000 0.642 18 G HN 0.491 nan 8.290 nan 0.000 0.536 19 L N 1.174 122.291 121.223 -0.176 0.000 2.313 19 L HA 0.659 5.015 4.340 0.028 0.000 0.282 19 L C 1.166 177.989 176.870 -0.079 0.000 1.092 19 L CA -0.301 54.446 54.840 -0.155 0.000 0.831 19 L CB 0.421 42.469 42.059 -0.017 0.000 1.159 19 L HN 0.207 nan 8.230 nan 0.000 0.442 20 H N 4.598 123.683 119.070 0.024 0.000 2.604 20 H HA 0.586 5.159 4.556 0.029 0.000 0.273 20 H C 0.084 175.400 175.328 -0.020 0.000 0.971 20 H CA 0.500 56.542 56.048 -0.011 0.000 1.249 20 H CB 0.419 30.170 29.762 -0.019 0.000 1.449 20 H HN 0.613 nan 8.280 nan 0.000 0.512 21 A N 0.651 123.535 122.820 0.108 0.000 2.594 21 A HA 0.584 4.920 4.320 0.028 0.000 0.296 21 A C -1.448 176.136 177.584 -0.000 0.000 1.061 21 A CA -0.570 51.494 52.037 0.046 0.000 0.689 21 A CB 1.073 20.090 19.000 0.029 0.000 1.280 21 A HN 0.091 nan 8.150 nan 0.000 0.406 22 I N 1.587 122.119 120.570 -0.064 0.000 2.466 22 I HA 0.514 4.701 4.170 0.028 0.000 0.289 22 I C -1.034 174.977 176.117 -0.178 0.000 1.026 22 I CA -0.963 60.197 61.300 -0.232 0.000 1.078 22 I CB 2.134 39.996 38.000 -0.230 0.000 1.249 22 I HN 0.343 nan 8.210 nan 0.000 0.429 23 V N 6.898 126.671 119.914 -0.235 0.000 2.483 23 V HA 0.376 4.512 4.120 0.028 0.000 0.297 23 V C -0.170 175.784 176.094 -0.233 0.000 1.027 23 V CA -0.730 61.473 62.300 -0.161 0.000 0.855 23 V CB 2.117 33.882 31.823 -0.095 0.000 0.995 23 V HN 0.383 nan 8.190 nan 0.000 0.424 24 V N 4.823 124.616 119.914 -0.201 0.000 2.370 24 V HA 0.671 4.807 4.120 0.028 0.000 0.279 24 V C 0.371 176.391 176.094 -0.123 0.000 1.029 24 V CA -0.048 62.110 62.300 -0.237 0.000 0.870 24 V CB 1.410 33.093 31.823 -0.233 0.000 0.984 24 V HN 1.047 nan 8.190 nan 0.000 0.451 25 S N 2.526 118.164 115.700 -0.104 0.000 2.704 25 S HA 0.726 5.213 4.470 0.028 0.000 0.296 25 S C -0.808 173.777 174.600 -0.025 0.000 1.138 25 S CA -0.942 57.230 58.200 -0.047 0.000 0.875 25 S CB 2.121 65.305 63.200 -0.028 0.000 1.151 25 S HN 0.720 nan 8.310 nan 0.000 0.500 26 D N -0.008 120.391 120.400 -0.002 0.000 2.447 26 D HA 0.302 4.958 4.640 0.028 0.000 0.265 26 D C 1.013 177.332 176.300 0.033 0.000 1.250 26 D CA -0.724 53.285 54.000 0.015 0.000 1.046 26 D CB 0.232 41.041 40.800 0.015 0.000 1.095 26 D HN 0.582 nan 8.370 nan 0.000 0.555 27 R N -0.919 119.608 120.500 0.045 0.000 2.159 27 R HA -0.076 4.280 4.340 0.028 0.000 0.237 27 R C 0.453 176.786 176.300 0.054 0.000 1.131 27 R CA 1.308 57.447 56.100 0.064 0.000 0.982 27 R CB -0.176 30.153 30.300 0.047 0.000 0.868 27 R HN 0.478 nan 8.270 nan 0.000 0.453 28 D N -0.920 119.502 120.400 0.037 0.000 2.325 28 D HA 0.096 4.753 4.640 0.028 0.000 0.225 28 D C 0.991 177.312 176.300 0.036 0.000 1.096 28 D CA 0.701 54.721 54.000 0.033 0.000 0.844 28 D CB 0.828 41.642 40.800 0.024 0.000 0.925 28 D HN 0.406 nan 8.370 nan 0.000 0.513 29 G N 0.588 109.411 108.800 0.038 0.000 2.159 29 G HA2 -0.299 3.677 3.960 0.028 0.000 0.256 29 G HA3 -0.299 3.677 3.960 0.028 0.000 0.256 29 G C 0.493 175.407 174.900 0.024 0.000 0.977 29 G CA 0.156 45.278 45.100 0.036 0.000 0.652 29 G HN 0.300 nan 8.290 nan 0.000 0.531 30 V N 3.345 123.270 119.914 0.018 0.000 2.470 30 V HA 0.352 4.488 4.120 0.028 0.000 0.276 30 V C -1.132 174.963 176.094 0.002 0.000 1.040 30 V CA -0.932 61.375 62.300 0.011 0.000 1.008 30 V CB 1.089 32.919 31.823 0.012 0.000 0.990 30 V HN 0.273 nan 8.190 nan 0.000 0.477 31 P HA 0.166 nan 4.420 nan 0.000 0.276 31 P C 0.651 177.946 177.300 -0.009 0.000 1.243 31 P CA 0.020 63.113 63.100 -0.012 0.000 0.768 31 P CB 1.717 33.411 31.700 -0.010 0.000 0.856 32 V N 4.365 124.270 119.914 -0.014 0.000 2.379 32 V HA 0.016 4.152 4.120 0.028 0.000 0.243 32 V C 1.274 177.370 176.094 0.003 0.000 1.035 32 V CA 1.393 63.691 62.300 -0.004 0.000 1.035 32 V CB -0.374 31.447 31.823 -0.004 0.000 0.673 32 V HN 0.467 nan 8.190 nan 0.000 0.457 33 I N 0.057 120.624 120.570 -0.004 0.000 2.569 33 I HA 0.428 4.614 4.170 0.028 0.000 0.290 33 I C -0.650 175.465 176.117 -0.004 0.000 1.088 33 I CA -0.362 60.946 61.300 0.013 0.000 1.047 33 I CB 2.306 40.334 38.000 0.047 0.000 1.237 33 I HN -0.028 nan 8.210 nan 0.000 0.421 34 K N 6.724 127.129 120.400 0.007 0.000 2.579 34 K HA 0.640 4.977 4.320 0.028 0.000 0.250 34 K C -1.511 175.109 176.600 0.033 0.000 0.952 34 K CA -0.517 55.771 56.287 0.001 0.000 0.857 34 K CB 1.903 34.398 32.500 -0.008 0.000 1.123 34 K HN 0.490 nan 8.250 nan 0.000 0.433 35 V N 0.392 120.340 119.914 0.055 0.000 2.628 35 V HA 1.001 5.137 4.120 0.028 0.000 0.306 35 V C -0.783 175.384 176.094 0.122 0.000 1.045 35 V CA -0.717 61.668 62.300 0.140 0.000 0.905 35 V CB 1.333 33.291 31.823 0.225 0.000 0.997 35 V HN 0.810 nan 8.190 nan 0.000 0.436 36 A N 3.567 126.495 122.820 0.181 0.000 2.547 36 A HA 0.818 5.154 4.320 0.028 0.000 0.297 36 A C -0.624 177.069 177.584 0.181 0.000 1.056 36 A CA -0.555 51.551 52.037 0.116 0.000 0.688 36 A CB 1.614 20.637 19.000 0.039 0.000 1.282 36 A HN 1.382 nan 8.150 nan 0.000 0.400 37 N N 0.252 119.011 118.700 0.098 0.000 2.448 37 N HA 0.270 5.027 4.740 0.028 0.000 0.274 37 N C 0.300 175.818 175.510 0.014 0.000 1.239 37 N CA -0.160 52.945 53.050 0.092 0.000 0.982 37 N CB 0.368 38.870 38.487 0.025 0.000 1.199 37 N HN 0.423 nan 8.380 nan 0.000 0.576 38 D N -1.349 119.052 120.400 0.001 0.000 2.265 38 D HA -0.106 4.551 4.640 0.028 0.000 0.208 38 D C 0.436 176.665 176.300 -0.118 0.000 0.977 38 D CA 0.957 54.932 54.000 -0.042 0.000 0.871 38 D CB -0.174 40.611 40.800 -0.024 0.000 0.925 38 D HN 0.450 nan 8.370 nan 0.000 0.485 39 N N -0.083 118.501 118.700 -0.194 0.000 2.422 39 N HA 0.053 4.810 4.740 0.028 0.000 0.181 39 N C 0.177 175.320 175.510 -0.613 0.000 1.080 39 N CA 0.124 52.925 53.050 -0.414 0.000 0.893 39 N CB 0.171 38.326 38.487 -0.554 0.000 0.973 39 N HN 0.052 nan 8.380 nan 0.000 0.456 40 A N 2.665 125.261 122.820 -0.373 0.000 2.454 40 A HA 0.300 4.637 4.320 0.028 0.000 0.260 40 A C -2.059 175.358 177.584 -0.279 0.000 1.106 40 A CA -0.922 50.962 52.037 -0.255 0.000 0.780 40 A CB -0.200 18.744 19.000 -0.093 0.000 1.044 40 A HN -0.029 nan 8.150 nan 0.000 0.498 41 P HA 0.089 nan 4.420 nan 0.000 0.262 41 P C 0.470 177.492 177.300 -0.464 0.000 1.199 41 P CA 0.165 63.004 63.100 -0.435 0.000 0.763 41 P CB 0.662 31.912 31.700 -0.750 0.000 0.790 42 E N 3.380 123.413 120.200 -0.278 0.000 2.153 42 E HA -0.294 4.073 4.350 0.028 0.000 0.194 42 E C 1.650 178.099 176.600 -0.252 0.000 0.988 42 E CA 1.481 57.753 56.400 -0.214 0.000 0.811 42 E CB -1.064 28.568 29.700 -0.114 0.000 0.746 42 E HN 0.637 nan 8.360 nan 0.000 0.466 43 H N 0.323 119.216 119.070 -0.295 0.000 2.456 43 H HA 0.151 4.722 4.556 0.024 0.000 0.296 43 H C 1.609 176.650 175.328 -0.477 0.000 1.079 43 H CA 1.319 57.183 56.048 -0.306 0.000 1.322 43 H CB -0.121 29.460 29.762 -0.302 0.000 1.388 43 H HN 0.322 nan 8.280 nan 0.000 0.538 44 A N 1.359 123.366 122.820 -1.354 0.000 2.167 44 A HA 0.150 4.486 4.320 0.028 0.000 0.214 44 A C 2.408 179.721 177.584 -0.450 0.000 1.151 44 A CA 0.191 51.409 52.037 -1.365 0.000 0.735 44 A CB -0.425 17.753 19.000 -1.370 0.000 0.802 44 A HN 0.396 nan 8.150 nan 0.000 0.467 45 L N -0.976 120.068 121.223 -0.297 0.000 2.529 45 L HA 0.147 4.503 4.340 0.028 0.000 0.223 45 L C 0.913 177.768 176.870 -0.024 0.000 1.113 45 L CA -0.142 54.630 54.840 -0.112 0.000 0.861 45 L CB -0.122 41.870 42.059 -0.111 0.000 1.012 45 L HN 0.187 nan 8.230 nan 0.000 0.461 46 R N 0.501 121.000 120.500 -0.002 0.000 2.539 46 R HA 0.109 4.466 4.340 0.028 0.000 0.275 46 R C -1.462 174.899 176.300 0.101 0.000 1.077 46 R CA -1.516 54.614 56.100 0.049 0.000 1.097 46 R CB 0.308 30.645 30.300 0.061 0.000 1.018 46 R HN -0.225 nan 8.270 nan 0.000 0.483 47 P HA -0.154 nan 4.420 nan 0.000 0.216 47 P C 1.097 178.449 177.300 0.087 0.000 1.150 47 P CA 1.358 64.498 63.100 0.066 0.000 0.837 47 P CB 0.156 31.882 31.700 0.043 0.000 0.786 48 G N -1.571 107.289 108.800 0.100 0.000 2.432 48 G HA2 -0.264 3.712 3.960 0.028 0.000 0.219 48 G HA3 -0.264 3.712 3.960 0.028 0.000 0.219 48 G C 1.341 176.329 174.900 0.147 0.000 1.135 48 G CA 0.248 45.412 45.100 0.106 0.000 0.767 48 G HN 0.227 nan 8.290 nan 0.000 0.550 49 F N 0.792 120.773 119.950 0.052 0.000 2.179 49 F HA 0.243 4.786 4.527 0.026 0.000 0.292 49 F C 2.368 178.213 175.800 0.075 0.000 1.089 49 F CA 0.729 58.774 58.000 0.075 0.000 1.295 49 F CB -0.044 38.998 39.000 0.071 0.000 1.041 49 F HN -0.001 nan 8.300 nan 0.000 0.487 50 L N 0.197 121.528 121.223 0.180 0.000 2.275 50 L HA -0.145 4.212 4.340 0.028 0.000 0.215 50 L C 2.537 179.432 176.870 0.041 0.000 1.119 50 L CA 1.134 56.028 54.840 0.089 0.000 0.790 50 L CB -0.962 41.162 42.059 0.108 0.000 0.919 50 L HN 0.291 nan 8.230 nan 0.000 0.443 51 S N -1.612 114.112 115.700 0.039 0.000 2.469 51 S HA -0.157 4.329 4.470 0.028 0.000 0.238 51 S C 1.850 176.468 174.600 0.029 0.000 0.998 51 S CA 1.354 59.580 58.200 0.043 0.000 0.957 51 S CB -0.720 62.501 63.200 0.034 0.000 0.764 51 S HN 0.368 nan 8.310 nan 0.000 0.514 52 T N 1.775 116.314 114.554 -0.025 0.000 2.778 52 T HA -0.090 4.277 4.350 0.028 0.000 0.269 52 T C 1.124 175.832 174.700 0.013 0.000 1.050 52 T CA 1.468 63.543 62.100 -0.042 0.000 1.137 52 T CB -0.640 68.147 68.868 -0.135 0.000 0.860 52 T HN 0.517 nan 8.240 nan 0.000 0.468 53 F N 2.286 122.183 119.950 -0.089 0.000 2.126 53 F HA -0.082 4.451 4.527 0.009 0.000 0.299 53 F C 2.443 178.217 175.800 -0.043 0.000 1.096 53 F CA 0.877 58.839 58.000 -0.063 0.000 1.255 53 F CB -0.752 38.217 39.000 -0.051 0.000 0.997 53 F HN 0.165 nan 8.300 nan 0.000 0.479 54 A N 0.593 123.408 122.820 -0.009 0.000 1.892 54 A HA -0.223 4.114 4.320 0.028 0.000 0.218 54 A C 2.395 179.881 177.584 -0.163 0.000 1.188 54 A CA 1.987 53.969 52.037 -0.092 0.000 0.631 54 A CB -1.236 17.762 19.000 -0.003 0.000 0.822 54 A HN 0.492 nan 8.150 nan 0.000 0.447 55 L N -1.259 119.894 121.223 -0.118 0.000 2.109 55 L HA -0.147 4.210 4.340 0.028 0.000 0.207 55 L C 3.019 179.791 176.870 -0.164 0.000 1.086 55 L CA 1.405 56.177 54.840 -0.114 0.000 0.760 55 L CB -0.720 41.297 42.059 -0.071 0.000 0.910 55 L HN 0.497 nan 8.230 nan 0.000 0.437 56 A N -1.335 121.359 122.820 -0.211 0.000 1.930 56 A HA -0.206 4.131 4.320 0.028 0.000 0.217 56 A C 2.328 179.715 177.584 -0.329 0.000 1.175 56 A CA 2.115 54.017 52.037 -0.224 0.000 0.627 56 A CB -0.694 18.206 19.000 -0.167 0.000 0.815 56 A HN 0.365 nan 8.150 nan 0.000 0.443 57 T N -0.878 113.327 114.554 -0.582 0.000 2.904 57 T HA -0.114 4.253 4.350 0.028 0.000 0.267 57 T C 1.705 176.235 174.700 -0.284 0.000 1.059 57 T CA 1.667 63.423 62.100 -0.573 0.000 1.137 57 T CB -0.392 67.895 68.868 -0.969 0.000 0.879 57 T HN 0.548 nan 8.240 nan 0.000 0.467 58 D N 0.402 120.662 120.400 -0.234 0.000 2.077 58 D HA -0.102 4.555 4.640 0.028 0.000 0.193 58 D C 2.315 178.551 176.300 -0.107 0.000 0.989 58 D CA 1.271 55.190 54.000 -0.136 0.000 0.831 58 D CB -0.216 40.519 40.800 -0.109 0.000 0.979 58 D HN 0.235 nan 8.370 nan 0.000 0.449 59 Q N -0.043 119.693 119.800 -0.107 0.000 2.096 59 Q HA -0.123 4.233 4.340 0.028 0.000 0.208 59 Q C 2.328 178.282 176.000 -0.076 0.000 0.993 59 Q CA 1.682 57.437 55.803 -0.081 0.000 0.862 59 Q CB -1.010 27.681 28.738 -0.078 0.000 0.915 59 Q HN 0.468 nan 8.270 nan 0.000 0.416 60 G N -0.116 108.624 108.800 -0.100 0.000 2.448 60 G HA2 -0.181 3.795 3.960 0.028 0.000 0.219 60 G HA3 -0.181 3.795 3.960 0.028 0.000 0.219 60 G C 1.427 176.291 174.900 -0.060 0.000 1.127 60 G CA 0.879 45.931 45.100 -0.081 0.000 0.766 60 G HN 0.305 nan 8.290 nan 0.000 0.552 61 S N -0.181 115.480 115.700 -0.066 0.000 2.603 61 S HA 0.085 4.571 4.470 0.028 0.000 0.220 61 S C 1.641 176.222 174.600 -0.033 0.000 0.967 61 S CA 0.364 58.538 58.200 -0.043 0.000 0.920 61 S CB 0.123 63.296 63.200 -0.045 0.000 0.773 61 S HN 0.438 nan 8.310 nan 0.000 0.529 62 K N 0.854 121.232 120.400 -0.036 0.000 2.397 62 K HA 0.347 4.684 4.320 0.028 0.000 0.202 62 K C 1.411 177.997 176.600 -0.023 0.000 1.022 62 K CA 0.089 56.360 56.287 -0.028 0.000 1.141 62 K CB 0.382 32.864 32.500 -0.030 0.000 0.857 62 K HN 0.228 nan 8.250 nan 0.000 0.514 63 A N 0.696 123.502 122.820 -0.023 0.000 2.123 63 A HA 0.194 4.531 4.320 0.028 0.000 0.214 63 A C 1.542 179.118 177.584 -0.013 0.000 1.152 63 A CA 0.994 53.020 52.037 -0.019 0.000 0.728 63 A CB -0.209 18.779 19.000 -0.020 0.000 0.814 63 A HN 0.401 nan 8.150 nan 0.000 0.464 64 G N -2.413 106.380 108.800 -0.012 0.000 2.179 64 G HA2 0.035 4.012 3.960 0.028 0.000 0.220 64 G HA3 0.035 4.012 3.960 0.028 0.000 0.220 64 G C 0.803 175.700 174.900 -0.005 0.000 0.990 64 G CA 0.420 45.516 45.100 -0.008 0.000 0.646 64 G HN 1.436 nan 8.290 nan 0.000 0.517 65 A N -0.216 122.601 122.820 -0.005 0.000 2.379 65 A HA 0.764 5.100 4.320 0.028 0.000 0.236 65 A C 1.308 178.893 177.584 0.001 0.000 1.272 65 A CA 1.426 53.462 52.037 -0.001 0.000 0.886 65 A CB -0.276 18.724 19.000 -0.001 0.000 0.962 65 A HN 2.239 nan 8.150 nan 0.000 0.504 66 S N -0.729 114.970 115.700 -0.001 0.000 3.387 66 S HA -0.241 4.245 4.470 0.028 0.000 0.633 66 S C 0.272 174.872 174.600 -0.001 0.000 2.641 66 S CA 0.920 59.120 58.200 0.000 0.000 2.931 66 S CB -0.876 62.328 63.200 0.006 0.000 0.327 66 S HN 0.942 nan 8.310 nan 0.000 1.716 67 K N 1.808 122.211 120.400 0.005 0.000 2.451 67 K HA 0.018 4.354 4.320 0.028 0.000 0.280 67 K C 0.366 176.972 176.600 0.012 0.000 1.020 67 K CA 0.047 56.338 56.287 0.006 0.000 1.008 67 K CB 0.048 32.558 32.500 0.016 0.000 0.917 67 K HN 0.561 nan 8.250 nan 0.000 0.478 68 N N 4.247 122.944 118.700 -0.004 0.000 2.475 68 N HA -0.015 4.741 4.740 0.028 0.000 0.267 68 N C 0.056 175.604 175.510 0.063 0.000 1.169 68 N CA 0.217 53.270 53.050 0.005 0.000 0.947 68 N CB 0.759 39.214 38.487 -0.054 0.000 1.061 68 N HN 0.585 nan 8.380 nan 0.000 0.466 69 K N 1.174 121.630 120.400 0.093 0.000 2.214 69 K HA 0.048 4.385 4.320 0.028 0.000 0.201 69 K C 0.224 176.941 176.600 0.196 0.000 1.049 69 K CA 0.403 56.782 56.287 0.154 0.000 0.978 69 K CB 0.203 32.787 32.500 0.140 0.000 0.842 69 K HN 0.700 nan 8.250 nan 0.000 0.474 70 S N -0.173 115.590 115.700 0.105 0.000 2.588 70 S HA 0.581 5.067 4.470 0.028 0.000 0.269 70 S C -1.049 173.560 174.600 0.016 0.000 1.157 70 S CA -1.050 57.126 58.200 -0.040 0.000 0.824 70 S CB 1.582 64.498 63.200 -0.474 0.000 1.126 70 S HN 0.059 nan 8.310 nan 0.000 0.464 71 I N 1.068 121.638 120.570 0.000 0.000 2.569 71 I HA 0.479 4.665 4.170 0.028 0.000 0.290 71 I C -1.414 174.635 176.117 -0.112 0.000 1.088 71 I CA -0.815 60.501 61.300 0.027 0.000 1.047 71 I CB 2.030 40.151 38.000 0.202 0.000 1.237 71 I HN 0.622 nan 8.210 nan 0.000 0.421 72 I N 5.080 125.575 120.570 -0.125 0.000 2.389 72 I HA 0.391 4.577 4.170 0.028 0.000 0.288 72 I C -0.799 175.186 176.117 -0.219 0.000 0.999 72 I CA -0.353 60.817 61.300 -0.216 0.000 1.129 72 I CB 1.646 39.498 38.000 -0.247 0.000 1.288 72 I HN 0.475 nan 8.210 nan 0.000 0.444 73 C N 5.834 124.991 119.300 -0.239 0.000 2.322 73 C HA 0.515 4.991 4.460 0.028 0.000 0.324 73 C C -0.493 174.276 174.990 -0.369 0.000 1.284 73 C CA -0.772 58.104 59.018 -0.236 0.000 1.606 73 C CB 0.169 27.845 27.740 -0.106 0.000 2.251 73 C HN 0.509 nan 8.230 nan 0.000 0.502 74 Y N 2.226 122.375 120.300 -0.251 0.000 2.331 74 Y HA 0.519 5.042 4.550 -0.045 0.000 0.338 74 Y C 0.188 175.847 175.900 -0.403 0.000 0.976 74 Y CA -0.196 57.779 58.100 -0.208 0.000 1.137 74 Y CB 0.551 38.938 38.460 -0.122 0.000 1.172 74 Y HN 0.639 nan 8.280 nan 0.000 0.478 75 Y N 0.178 120.382 120.300 -0.160 0.000 2.654 75 Y HA 0.192 4.776 4.550 0.056 0.000 0.328 75 Y C 1.446 177.302 175.900 -0.074 0.000 1.174 75 Y CA -0.850 57.126 58.100 -0.207 0.000 1.293 75 Y CB 0.557 38.658 38.460 -0.599 0.000 1.464 75 Y HN 0.539 nan 8.280 nan 0.000 0.559 76 N N -0.099 118.699 118.700 0.162 0.000 2.069 76 N HA -0.183 4.574 4.740 0.028 0.000 0.191 76 N C 1.418 177.023 175.510 0.158 0.000 1.031 76 N CA 2.374 55.505 53.050 0.136 0.000 0.852 76 N CB -0.242 38.327 38.487 0.136 0.000 1.018 76 N HN 0.758 nan 8.380 nan 0.000 0.423 77 T N -3.771 110.924 114.554 0.234 0.000 3.010 77 T HA 0.192 4.559 4.350 0.028 0.000 0.257 77 T C 0.080 175.000 174.700 0.366 0.000 1.020 77 T CA -0.347 61.914 62.100 0.268 0.000 0.938 77 T CB -0.298 68.725 68.868 0.257 0.000 1.049 77 T HN 0.306 nan 8.240 nan 0.000 0.522 78 Y N 0.185 120.611 120.300 0.209 0.000 2.625 78 Y HA 0.727 5.302 4.550 0.042 0.000 0.338 78 Y C -1.236 174.813 175.900 0.248 0.000 1.123 78 Y CA -1.519 56.694 58.100 0.188 0.000 1.046 78 Y CB 1.169 39.701 38.460 0.120 0.000 1.299 78 Y HN 0.262 nan 8.280 nan 0.000 0.464 79 Q N 0.917 120.826 119.800 0.182 0.000 2.451 79 Q HA 0.857 5.213 4.340 0.028 0.000 0.281 79 Q C -2.098 173.986 176.000 0.140 0.000 1.099 79 Q CA -1.333 54.479 55.803 0.015 0.000 0.806 79 Q CB 3.178 31.799 28.738 -0.194 0.000 1.419 79 Q HN 0.618 nan 8.270 nan 0.000 0.427 80 V N 1.396 121.370 119.914 0.101 0.000 2.577 80 V HA 0.442 4.579 4.120 0.028 0.000 0.303 80 V C -0.821 175.283 176.094 0.016 0.000 1.042 80 V CA -0.749 61.653 62.300 0.171 0.000 0.872 80 V CB 1.871 33.914 31.823 0.366 0.000 0.998 80 V HN 0.684 nan 8.190 nan 0.000 0.423 81 V N 5.009 124.945 119.914 0.038 0.000 2.378 81 V HA 0.516 4.652 4.120 0.028 0.000 0.288 81 V C -0.329 175.716 176.094 -0.082 0.000 1.016 81 V CA -0.525 61.725 62.300 -0.084 0.000 0.840 81 V CB 1.415 33.217 31.823 -0.035 0.000 0.994 81 V HN 0.922 nan 8.190 nan 0.000 0.431 82 Q N 4.056 123.618 119.800 -0.397 0.000 2.340 82 Q HA 0.657 5.013 4.340 0.028 0.000 0.268 82 Q C -1.650 173.815 176.000 -0.892 0.000 1.031 82 Q CA -0.435 55.009 55.803 -0.599 0.000 0.804 82 Q CB 2.923 31.131 28.738 -0.884 0.000 1.286 82 Q HN 0.659 nan 8.270 nan 0.000 0.448 83 F N 1.211 120.890 119.950 -0.451 0.000 2.482 83 F HA 0.254 4.812 4.527 0.052 0.000 0.331 83 F C 0.479 176.196 175.800 -0.138 0.000 1.115 83 F CA -1.074 56.822 58.000 -0.173 0.000 0.955 83 F CB 1.306 40.303 39.000 -0.005 0.000 1.136 83 F HN 0.424 nan 8.300 nan 0.000 0.452 84 N N 3.300 122.205 118.700 0.343 0.000 2.399 84 N HA 0.107 4.863 4.740 0.028 0.000 0.259 84 N C -0.351 175.299 175.510 0.234 0.000 1.160 84 N CA 0.007 53.299 53.050 0.404 0.000 0.946 84 N CB 0.278 39.002 38.487 0.395 0.000 1.156 84 N HN 0.453 nan 8.380 nan 0.000 0.489 85 R N 3.675 124.271 120.500 0.161 0.000 2.834 85 R HA 0.219 4.575 4.340 0.028 0.000 0.362 85 R C -0.475 175.876 176.300 0.084 0.000 1.147 85 R CA -0.832 55.333 56.100 0.108 0.000 1.125 85 R CB -0.235 30.108 30.300 0.072 0.000 1.361 85 R HN 0.383 nan 8.270 nan 0.000 0.598 86 L N 3.059 124.341 121.223 0.098 0.000 2.559 86 L HA 0.040 4.396 4.340 0.028 0.000 0.282 86 L C -0.717 176.185 176.870 0.054 0.000 1.232 86 L CA -0.768 54.118 54.840 0.076 0.000 0.885 86 L CB 0.125 42.229 42.059 0.074 0.000 1.131 86 L HN 0.117 nan 8.230 nan 0.000 0.498 87 P HA 0.037 nan 4.420 nan 0.000 0.245 87 P C 0.045 177.367 177.300 0.038 0.000 1.212 87 P CA 0.430 63.553 63.100 0.039 0.000 0.774 87 P CB 0.321 32.038 31.700 0.028 0.000 0.999 88 L N -0.240 121.003 121.223 0.033 0.000 2.360 88 L HA 0.421 4.777 4.340 0.028 0.000 0.271 88 L C 0.091 176.970 176.870 0.015 0.000 1.057 88 L CA -1.069 53.774 54.840 0.004 0.000 0.803 88 L CB 1.905 43.946 42.059 -0.030 0.000 1.207 88 L HN -0.342 nan 8.230 nan 0.000 0.445 89 V N 2.652 122.549 119.914 -0.028 0.000 2.487 89 V HA 0.386 4.523 4.120 0.028 0.000 0.298 89 V C -0.232 175.753 176.094 -0.182 0.000 1.028 89 V CA -0.635 61.626 62.300 -0.066 0.000 0.860 89 V CB 2.244 34.053 31.823 -0.023 0.000 0.991 89 V HN 0.396 nan 8.190 nan 0.000 0.427 90 V N 3.838 123.625 119.914 -0.212 0.000 2.384 90 V HA 0.558 4.694 4.120 0.028 0.000 0.287 90 V C 0.020 176.014 176.094 -0.166 0.000 1.020 90 V CA -0.155 61.946 62.300 -0.331 0.000 0.850 90 V CB 1.831 33.345 31.823 -0.516 0.000 0.987 90 V HN 0.927 nan 8.190 nan 0.000 0.436 91 S N 5.031 120.575 115.700 -0.259 0.000 2.502 91 S HA 0.755 5.241 4.470 0.028 0.000 0.304 91 S C -0.915 173.578 174.600 -0.179 0.000 1.097 91 S CA -0.407 57.729 58.200 -0.106 0.000 1.045 91 S CB 1.189 64.345 63.200 -0.073 0.000 1.019 91 S HN 0.451 nan 8.310 nan 0.000 0.481 92 F N 2.066 122.053 119.950 0.060 0.000 2.458 92 F HA 0.590 5.132 4.527 0.026 0.000 0.336 92 F C -0.011 175.817 175.800 0.047 0.000 1.114 92 F CA -0.781 57.258 58.000 0.065 0.000 0.987 92 F CB 1.027 40.088 39.000 0.102 0.000 1.130 92 F HN 0.329 nan 8.300 nan 0.000 0.458 93 I N 3.197 123.875 120.570 0.181 0.000 2.406 93 I HA 0.745 4.932 4.170 0.028 0.000 0.290 93 I C -0.331 175.829 176.117 0.072 0.000 0.999 93 I CA -0.393 60.993 61.300 0.144 0.000 1.124 93 I CB 1.576 39.627 38.000 0.086 0.000 1.289 93 I HN 0.728 nan 8.210 nan 0.000 0.441 94 A N 3.935 126.769 122.820 0.023 0.000 2.564 94 A HA 0.795 5.131 4.320 0.028 0.000 0.288 94 A C -0.318 177.171 177.584 -0.158 0.000 1.164 94 A CA -0.589 51.296 52.037 -0.253 0.000 0.712 94 A CB 1.563 20.495 19.000 -0.114 0.000 1.303 94 A HN 0.667 nan 8.150 nan 0.000 0.418 95 S N 0.059 115.593 115.700 -0.278 0.000 2.593 95 S HA 0.288 4.774 4.470 0.028 0.000 0.269 95 S C 1.271 175.949 174.600 0.129 0.000 1.334 95 S CA 0.353 58.614 58.200 0.102 0.000 1.015 95 S CB 0.831 64.119 63.200 0.147 0.000 0.912 95 S HN 1.867 nan 8.310 nan 0.000 0.541 96 S N 0.943 116.756 115.700 0.189 0.000 2.419 96 S HA -0.126 4.360 4.470 0.028 0.000 0.233 96 S C 1.676 176.383 174.600 0.178 0.000 1.016 96 S CA 0.926 59.250 58.200 0.207 0.000 0.974 96 S CB -1.077 62.237 63.200 0.190 0.000 0.786 96 S HN 1.162 nan 8.310 nan 0.000 0.492 97 S N 1.135 116.906 115.700 0.118 0.000 2.575 97 S HA 0.603 5.089 4.470 0.028 0.000 0.215 97 S C 0.717 175.358 174.600 0.068 0.000 0.966 97 S CA -0.123 58.125 58.200 0.080 0.000 0.911 97 S CB -0.443 62.791 63.200 0.057 0.000 0.780 97 S HN 0.745 nan 8.310 nan 0.000 0.514 98 A N 2.465 125.324 122.820 0.066 0.000 2.483 98 A HA 0.282 4.618 4.320 0.028 0.000 0.238 98 A C 0.560 178.176 177.584 0.053 0.000 1.070 98 A CA -0.365 51.692 52.037 0.032 0.000 0.770 98 A CB -0.155 18.835 19.000 -0.018 0.000 1.008 98 A HN 0.417 nan 8.150 nan 0.000 0.497 99 N N 1.693 120.410 118.700 0.028 0.000 2.406 99 N HA 0.027 4.783 4.740 0.028 0.000 0.269 99 N C 1.024 176.551 175.510 0.029 0.000 1.210 99 N CA 0.545 53.614 53.050 0.031 0.000 0.966 99 N CB 0.176 38.670 38.487 0.012 0.000 1.293 99 N HN 0.553 nan 8.380 nan 0.000 0.491 100 T N 1.677 116.272 114.554 0.068 0.000 2.849 100 T HA -0.105 4.261 4.350 0.028 0.000 0.270 100 T C 1.790 176.501 174.700 0.019 0.000 1.066 100 T CA 1.464 63.595 62.100 0.051 0.000 1.130 100 T CB -0.237 68.712 68.868 0.135 0.000 0.864 100 T HN 0.630 nan 8.240 nan 0.000 0.481 101 G N 1.639 110.455 108.800 0.026 0.000 2.440 101 G HA2 -0.156 3.821 3.960 0.028 0.000 0.218 101 G HA3 -0.156 3.821 3.960 0.028 0.000 0.218 101 G C 1.434 176.327 174.900 -0.012 0.000 1.154 101 G CA 0.515 45.622 45.100 0.012 0.000 0.767 101 G HN 0.468 nan 8.290 nan 0.000 0.552 102 L N 0.015 121.226 121.223 -0.021 0.000 2.141 102 L HA 0.036 4.392 4.340 0.028 0.000 0.209 102 L C 2.819 179.638 176.870 -0.084 0.000 1.094 102 L CA 0.491 55.306 54.840 -0.040 0.000 0.763 102 L CB -0.373 41.667 42.059 -0.031 0.000 0.908 102 L HN 0.212 nan 8.230 nan 0.000 0.437 103 I N -0.821 119.685 120.570 -0.107 0.000 2.252 103 I HA -0.231 3.956 4.170 0.028 0.000 0.245 103 I C 2.456 178.397 176.117 -0.293 0.000 1.102 103 I CA 0.906 62.058 61.300 -0.245 0.000 1.385 103 I CB -0.283 37.584 38.000 -0.221 0.000 1.064 103 I HN 0.003 nan 8.210 nan 0.000 0.414 104 V N 0.912 120.763 119.914 -0.105 0.000 2.358 104 V HA -0.262 3.874 4.120 0.028 0.000 0.246 104 V C 2.692 178.747 176.094 -0.065 0.000 1.047 104 V CA 2.244 64.542 62.300 -0.004 0.000 1.035 104 V CB -0.755 31.110 31.823 0.070 0.000 0.658 104 V HN 0.612 nan 8.190 nan 0.000 0.452 105 S N 0.375 116.039 115.700 -0.060 0.000 2.383 105 S HA -0.180 4.307 4.470 0.028 0.000 0.227 105 S C 1.973 176.524 174.600 -0.081 0.000 1.026 105 S CA 1.603 59.771 58.200 -0.054 0.000 0.981 105 S CB -0.586 62.594 63.200 -0.032 0.000 0.818 105 S HN 0.402 nan 8.310 nan 0.000 0.472 106 L N 2.162 123.315 121.223 -0.117 0.000 2.083 106 L HA 0.004 4.361 4.340 0.028 0.000 0.209 106 L C 2.637 179.445 176.870 -0.104 0.000 1.083 106 L CA 2.096 56.877 54.840 -0.100 0.000 0.752 106 L CB -0.948 41.051 42.059 -0.099 0.000 0.899 106 L HN 0.344 nan 8.230 nan 0.000 0.433 107 E N 0.186 120.224 120.200 -0.269 0.000 2.085 107 E HA -0.272 4.095 4.350 0.028 0.000 0.194 107 E C 2.102 178.620 176.600 -0.136 0.000 0.994 107 E CA 1.539 57.798 56.400 -0.235 0.000 0.801 107 E CB -0.021 29.184 29.700 -0.825 0.000 0.743 107 E HN 0.584 nan 8.360 nan 0.000 0.453 108 K N 0.328 120.651 120.400 -0.128 0.000 2.097 108 K HA -0.163 4.174 4.320 0.028 0.000 0.206 108 K C 2.257 178.823 176.600 -0.057 0.000 1.049 108 K CA 1.251 57.496 56.287 -0.070 0.000 0.933 108 K CB -0.152 32.323 32.500 -0.042 0.000 0.717 108 K HN 0.214 nan 8.250 nan 0.000 0.442 109 E N 1.156 121.324 120.200 -0.053 0.000 2.077 109 E HA -0.174 4.193 4.350 0.028 0.000 0.193 109 E C 1.736 178.288 176.600 -0.081 0.000 0.989 109 E CA 0.942 57.315 56.400 -0.044 0.000 0.800 109 E CB 0.073 29.763 29.700 -0.017 0.000 0.746 109 E HN 0.237 nan 8.360 nan 0.000 0.452 110 L N 0.131 121.283 121.223 -0.119 0.000 2.492 110 L HA 0.115 4.472 4.340 0.028 0.000 0.223 110 L C 2.440 179.039 176.870 -0.451 0.000 1.132 110 L CA 0.323 54.959 54.840 -0.341 0.000 0.850 110 L CB -0.142 41.618 42.059 -0.499 0.000 0.966 110 L HN 0.157 nan 8.230 nan 0.000 0.454 111 A N 1.131 123.853 122.820 -0.163 0.000 1.978 111 A HA -0.112 4.224 4.320 0.028 0.000 0.220 111 A C -0.145 177.415 177.584 -0.041 0.000 1.170 111 A CA 1.500 53.527 52.037 -0.016 0.000 0.636 111 A CB -1.465 17.548 19.000 0.022 0.000 0.810 111 A HN 0.267 nan 8.150 nan 0.000 0.448 112 P HA -0.097 nan 4.420 nan 0.000 0.217 112 P C 1.505 178.746 177.300 -0.099 0.000 1.151 112 P CA 0.714 63.770 63.100 -0.072 0.000 0.828 112 P CB -0.159 31.492 31.700 -0.081 0.000 0.788 113 L N -2.292 118.807 121.223 -0.207 0.000 2.012 113 L HA -0.186 4.171 4.340 0.028 0.000 0.210 113 L C 2.395 179.211 176.870 -0.090 0.000 1.073 113 L CA 1.541 56.243 54.840 -0.231 0.000 0.748 113 L CB -1.049 40.769 42.059 -0.401 0.000 0.891 113 L HN -0.075 nan 8.230 nan 0.000 0.431 114 F N 0.488 120.428 119.950 -0.017 0.000 2.171 114 F HA -0.199 4.345 4.527 0.027 0.000 0.300 114 F C 2.632 178.427 175.800 -0.008 0.000 1.090 114 F CA 1.386 59.379 58.000 -0.012 0.000 1.293 114 F CB -0.859 38.133 39.000 -0.014 0.000 1.013 114 F HN 0.124 nan 8.300 nan 0.000 0.486 115 E N 0.769 121.066 120.200 0.162 0.000 2.077 115 E HA -0.205 4.162 4.350 0.028 0.000 0.193 115 E C 1.970 178.606 176.600 0.060 0.000 0.989 115 E CA 1.657 58.112 56.400 0.092 0.000 0.800 115 E CB -0.340 29.395 29.700 0.058 0.000 0.746 115 E HN 0.437 nan 8.360 nan 0.000 0.452 116 E N -0.521 119.700 120.200 0.035 0.000 2.085 116 E HA -0.196 4.171 4.350 0.028 0.000 0.194 116 E C 1.994 178.615 176.600 0.035 0.000 0.994 116 E CA 1.207 57.618 56.400 0.017 0.000 0.801 116 E CB -0.212 29.478 29.700 -0.016 0.000 0.743 116 E HN 0.249 nan 8.360 nan 0.000 0.453 117 L N 1.074 122.337 121.223 0.067 0.000 2.056 117 L HA -0.154 4.202 4.340 0.028 0.000 0.207 117 L C 2.311 179.218 176.870 0.062 0.000 1.078 117 L CA 1.680 56.566 54.840 0.076 0.000 0.749 117 L CB -0.292 41.848 42.059 0.135 0.000 0.901 117 L HN -0.049 nan 8.230 nan 0.000 0.433 118 R N -0.698 119.845 120.500 0.072 0.000 2.139 118 R HA -0.209 4.147 4.340 0.028 0.000 0.243 118 R C 2.105 178.427 176.300 0.038 0.000 1.145 118 R CA 1.960 58.091 56.100 0.052 0.000 0.976 118 R CB -0.175 30.161 30.300 0.060 0.000 0.866 118 R HN 0.588 nan 8.270 nan 0.000 0.449 119 Q N -0.427 119.394 119.800 0.035 0.000 2.378 119 Q HA 0.045 4.401 4.340 0.028 0.000 0.205 119 Q C 0.323 176.334 176.000 0.020 0.000 0.954 119 Q CA 0.391 56.209 55.803 0.024 0.000 0.901 119 Q CB 0.617 29.367 28.738 0.020 0.000 0.981 119 Q HN 0.118 nan 8.270 nan 0.000 0.483 120 V N 0.000 119.927 119.914 0.022 0.000 2.409 120 V HA 0.000 4.137 4.120 0.028 0.000 0.244 120 V CA 0.000 62.311 62.300 0.018 0.000 1.235 120 V CB 0.000 31.833 31.823 0.016 0.000 1.184 120 V HN 0.000 nan 8.190 nan 0.000 0.556