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 3i1n_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.454 32.600 -0.243 0.000 1.302 2 I N 0.672 121.313 120.570 0.120 0.000 2.385 2 I HA 0.122 4.292 4.170 -0.000 0.000 0.244 2 I C 1.105 177.291 176.117 0.114 0.000 1.089 2 I CA 1.672 63.028 61.300 0.093 0.000 1.410 2 I CB 0.021 38.057 38.000 0.060 0.000 1.117 2 I HN 0.817 nan 8.210 nan 0.000 0.429 3 Q N 1.431 121.314 119.800 0.138 0.000 3.244 3 Q HA -0.223 4.117 4.340 -0.000 0.000 0.024 3 Q C -0.350 175.686 176.000 0.060 0.000 1.715 3 Q CA 0.340 56.211 55.803 0.114 0.000 0.237 3 Q CB -0.490 28.363 28.738 0.192 0.000 0.588 3 Q HN 0.437 nan 8.270 nan 0.000 0.322 4 E N 2.517 122.737 120.200 0.034 0.000 2.437 4 E HA -0.064 4.286 4.350 -0.000 0.000 0.263 4 E C 0.193 176.809 176.600 0.026 0.000 1.030 4 E CA 0.488 56.901 56.400 0.021 0.000 0.934 4 E CB 0.407 30.112 29.700 0.008 0.000 0.943 4 E HN 0.529 nan 8.360 nan 0.000 0.444 5 Q N -0.285 119.527 119.800 0.019 0.000 0.850 5 Q HA -0.226 4.114 4.340 -0.000 0.000 0.309 5 Q C -0.466 175.548 176.000 0.024 0.000 1.059 5 Q CA 1.258 57.072 55.803 0.019 0.000 0.524 5 Q CB -1.684 27.066 28.738 0.021 0.000 5.020 5 Q HN 0.850 nan 8.270 nan 0.000 0.398 6 T N -0.020 114.548 114.554 0.024 0.000 0.609 6 T HA -0.122 4.228 4.350 -0.000 0.000 0.766 6 T C -0.208 174.503 174.700 0.018 0.000 0.991 6 T CA 0.693 62.809 62.100 0.025 0.000 4.041 6 T CB -0.358 68.532 68.868 0.036 0.000 2.283 6 T HN 0.344 nan 8.240 nan 0.000 0.395 7 M N 3.919 123.527 119.600 0.014 0.000 2.359 7 M HA 0.772 5.252 4.480 -0.000 0.000 0.322 7 M C 0.458 176.762 176.300 0.007 0.000 1.166 7 M CA -0.494 54.811 55.300 0.009 0.000 1.067 7 M CB 1.091 33.695 32.600 0.006 0.000 1.523 7 M HN 0.679 nan 8.290 nan 0.000 0.467 8 L N -0.093 121.131 121.223 0.002 0.000 2.518 8 L HA 0.618 4.958 4.340 -0.000 0.000 0.257 8 L C -0.629 176.236 176.870 -0.007 0.000 0.980 8 L CA -1.258 53.580 54.840 -0.004 0.000 0.837 8 L CB 1.604 43.658 42.059 -0.007 0.000 1.410 8 L HN 0.490 nan 8.230 nan 0.000 0.410 9 N N 0.309 119.002 118.700 -0.011 0.000 2.374 9 N HA 0.612 5.352 4.740 -0.000 0.000 0.284 9 N C -0.775 174.729 175.510 -0.009 0.000 1.280 9 N CA -0.380 52.664 53.050 -0.011 0.000 0.963 9 N CB 1.551 40.029 38.487 -0.013 0.000 1.141 9 N HN 0.431 nan 8.380 nan 0.000 0.565 10 V N -0.566 119.351 119.914 0.005 0.000 2.709 10 V HA 0.533 4.653 4.120 -0.000 0.000 0.308 10 V C 0.072 176.215 176.094 0.081 0.000 1.062 10 V CA -0.890 61.425 62.300 0.026 0.000 0.901 10 V CB 1.462 33.306 31.823 0.034 0.000 1.003 10 V HN 0.816 nan 8.190 nan 0.000 0.425 11 A N 2.854 125.717 122.820 0.071 0.000 2.708 11 A HA 0.613 4.933 4.320 -0.000 0.000 0.293 11 A C 0.037 177.680 177.584 0.097 0.000 1.303 11 A CA -0.059 52.054 52.037 0.127 0.000 0.949 11 A CB -0.622 18.375 19.000 -0.006 0.000 1.121 11 A HN 0.956 nan 8.150 nan 0.000 0.542 12 D N -2.478 118.033 120.400 0.184 0.000 2.596 12 D HA 0.310 4.950 4.640 -0.000 0.000 0.262 12 D C 0.330 176.842 176.300 0.354 0.000 1.210 12 D CA -0.468 53.555 54.000 0.038 0.000 0.873 12 D CB 0.100 40.876 40.800 -0.039 0.000 1.408 12 D HN 0.023 nan 8.370 nan 0.000 0.441 13 N N 0.600 119.468 118.700 0.279 0.000 2.057 13 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 13 N C 1.032 176.625 175.510 0.139 0.000 1.093 13 N CA 2.119 55.341 53.050 0.287 0.000 0.902 13 N CB -1.195 37.408 38.487 0.195 0.000 1.040 13 N HN 1.025 nan 8.380 nan 0.000 0.435 14 S N -3.134 112.613 115.700 0.079 0.000 3.011 14 S HA -0.198 4.272 4.470 -0.000 0.000 0.278 14 S C 1.392 176.016 174.600 0.040 0.000 1.300 14 S CA 2.148 60.376 58.200 0.047 0.000 1.248 14 S CB -2.313 60.910 63.200 0.037 0.000 1.517 14 S HN 1.944 nan 8.310 nan 0.000 0.685 15 G N 1.234 110.061 108.800 0.045 0.000 2.363 15 G HA2 0.104 4.064 3.960 -0.000 0.000 0.238 15 G HA3 0.104 4.064 3.960 -0.000 0.000 0.238 15 G C 0.963 175.876 174.900 0.021 0.000 1.062 15 G CA 1.160 46.276 45.100 0.027 0.000 0.629 15 G HN 2.321 nan 8.290 nan 0.000 0.514 16 A N -0.828 122.007 122.820 0.026 0.000 5.458 16 A HA -0.059 4.261 4.320 -0.000 0.000 0.357 16 A C 1.717 179.307 177.584 0.010 0.000 1.668 16 A CA 3.933 55.985 52.037 0.024 0.000 0.806 16 A CB -1.213 17.814 19.000 0.046 0.000 1.459 16 A HN 2.065 nan 8.150 nan 0.000 0.429 17 R N -2.947 117.555 120.500 0.004 0.000 1.494 17 R HA -0.151 4.189 4.340 -0.000 0.000 0.031 17 R C -0.121 176.175 176.300 -0.007 0.000 0.955 17 R CA 1.887 57.982 56.100 -0.008 0.000 1.936 17 R CB -1.255 29.038 30.300 -0.011 0.000 0.238 17 R HN 1.151 nan 8.270 nan 0.000 0.726 18 R N 0.674 121.172 120.500 -0.004 0.000 2.532 18 R HA 0.671 5.011 4.340 -0.000 0.000 0.297 18 R C -1.024 175.276 176.300 -0.000 0.000 0.984 18 R CA -0.588 55.510 56.100 -0.003 0.000 0.884 18 R CB 2.062 32.359 30.300 -0.004 0.000 1.182 18 R HN 0.256 nan 8.270 nan 0.000 0.442 19 V N 4.256 124.170 119.914 0.000 0.000 2.808 19 V HA 0.580 4.700 4.120 -0.000 0.000 0.308 19 V C -0.768 175.328 176.094 0.002 0.000 1.099 19 V CA -0.871 61.430 62.300 0.001 0.000 0.920 19 V CB 2.417 34.240 31.823 0.001 0.000 1.014 19 V HN 0.812 nan 8.190 nan 0.000 0.425 20 M N 7.052 126.655 119.600 0.004 0.000 2.404 20 M HA 0.595 5.074 4.480 -0.000 0.000 0.338 20 M C -0.472 175.832 176.300 0.008 0.000 1.150 20 M CA -0.274 55.029 55.300 0.006 0.000 1.016 20 M CB 1.434 34.038 32.600 0.007 0.000 1.672 20 M HN 0.807 nan 8.290 nan 0.000 0.448 21 C N 6.707 126.013 119.300 0.011 0.000 2.576 21 C HA 0.372 4.832 4.460 -0.000 0.000 0.401 21 C C 1.355 176.352 174.990 0.011 0.000 1.314 21 C CA -0.422 58.604 59.018 0.012 0.000 1.855 21 C CB -1.310 26.441 27.740 0.019 0.000 2.537 21 C HN 1.002 nan 8.230 nan 0.000 0.578 22 I N 1.461 122.036 120.570 0.008 0.000 4.181 22 I HA 0.468 4.638 4.170 -0.000 0.000 0.331 22 I C 0.149 176.267 176.117 0.001 0.000 1.312 22 I CA -0.097 61.206 61.300 0.005 0.000 1.146 22 I CB -0.265 37.737 38.000 0.003 0.000 1.074 22 I HN 0.594 nan 8.210 nan 0.000 0.402 23 K N 1.104 121.506 120.400 0.003 0.000 2.569 23 K HA 0.465 4.785 4.320 -0.000 0.000 0.259 23 K C -1.695 174.907 176.600 0.004 0.000 0.932 23 K CA -0.496 55.790 56.287 -0.001 0.000 0.833 23 K CB 2.673 35.169 32.500 -0.006 0.000 1.340 23 K HN -0.075 nan 8.250 nan 0.000 0.429 24 V N 6.033 125.947 119.914 -0.000 0.000 2.353 24 V HA 0.307 4.427 4.120 -0.000 0.000 0.264 24 V C 0.084 176.181 176.094 0.004 0.000 1.049 24 V CA -0.611 61.693 62.300 0.007 0.000 0.896 24 V CB 0.326 32.148 31.823 -0.001 0.000 1.025 24 V HN 0.612 nan 8.190 nan 0.000 0.475 25 L N 4.031 125.262 121.223 0.015 0.000 2.439 25 L HA 0.747 5.087 4.340 -0.000 0.000 0.261 25 L C 1.380 178.262 176.870 0.020 0.000 1.153 25 L CA 0.555 55.404 54.840 0.015 0.000 0.808 25 L CB 0.655 42.727 42.059 0.022 0.000 1.126 25 L HN 0.794 nan 8.230 nan 0.000 0.460 26 G N 0.354 109.164 108.800 0.016 0.000 2.421 26 G HA2 0.093 4.053 3.960 -0.000 0.000 0.188 26 G HA3 0.093 4.053 3.960 -0.000 0.000 0.188 26 G C 0.137 175.047 174.900 0.016 0.000 1.001 26 G CA -0.336 44.776 45.100 0.021 0.000 0.693 26 G HN 1.216 nan 8.290 nan 0.000 0.479 27 G N -0.300 108.506 108.800 0.010 0.000 2.473 27 G HA2 0.610 4.570 3.960 -0.000 0.000 0.298 27 G HA3 0.610 4.570 3.960 -0.000 0.000 0.298 27 G C -0.182 174.723 174.900 0.008 0.000 1.575 27 G CA 0.660 45.767 45.100 0.012 0.000 0.846 27 G HN 1.549 nan 8.290 nan 0.000 0.585 28 S N 1.554 117.259 115.700 0.008 0.000 2.573 28 S HA 0.197 4.667 4.470 -0.000 0.000 0.297 28 S C 0.969 175.609 174.600 0.066 0.000 1.280 28 S CA 0.712 58.907 58.200 -0.007 0.000 1.061 28 S CB 0.308 63.509 63.200 0.003 0.000 0.812 28 S HN 1.186 nan 8.310 nan 0.000 0.500 29 H N -0.710 118.340 119.070 -0.033 0.000 3.612 29 H HA -0.160 4.395 4.556 -0.000 0.000 0.212 29 H C 0.781 176.066 175.328 -0.071 0.000 1.041 29 H CA 1.442 57.461 56.048 -0.048 0.000 1.205 29 H CB -0.645 29.094 29.762 -0.039 0.000 1.159 29 H HN 0.821 nan 8.280 nan 0.000 0.323 30 R N 1.563 122.089 120.500 0.043 0.000 2.522 30 R HA 0.021 4.361 4.340 -0.000 0.000 0.284 30 R C 1.239 177.480 176.300 -0.098 0.000 1.032 30 R CA 0.192 56.280 56.100 -0.019 0.000 1.049 30 R CB 0.416 30.712 30.300 -0.007 0.000 0.956 30 R HN 0.336 nan 8.270 nan 0.000 0.422 31 R N 3.028 123.386 120.500 -0.237 0.000 2.048 31 R HA 0.022 4.362 4.340 -0.000 0.000 0.221 31 R C 0.027 176.015 176.300 -0.521 0.000 1.174 31 R CA 1.140 56.913 56.100 -0.546 0.000 0.971 31 R CB 0.006 29.638 30.300 -1.113 0.000 0.863 31 R HN 0.499 nan 8.270 nan 0.000 0.439 32 Y N -0.559 119.758 120.300 0.028 0.000 2.509 32 Y HA 0.622 5.172 4.550 -0.000 0.000 0.341 32 Y C -0.202 175.712 175.900 0.023 0.000 1.038 32 Y CA -1.477 56.638 58.100 0.024 0.000 1.089 32 Y CB 1.555 40.028 38.460 0.022 0.000 1.241 32 Y HN 0.044 nan 8.280 nan 0.000 0.468 33 A N 0.694 123.624 122.820 0.184 0.000 2.337 33 A HA 0.919 5.239 4.320 -0.000 0.000 0.329 33 A C 0.118 177.760 177.584 0.097 0.000 1.146 33 A CA 0.189 52.293 52.037 0.112 0.000 0.800 33 A CB 0.947 19.989 19.000 0.069 0.000 1.220 33 A HN 0.982 nan 8.150 nan 0.000 0.472 34 G N -0.583 108.260 108.800 0.073 0.000 3.198 34 G HA2 0.511 4.471 3.960 -0.000 0.000 0.166 34 G HA3 0.511 4.471 3.960 -0.000 0.000 0.166 34 G C 0.597 175.521 174.900 0.041 0.000 1.134 34 G CA 0.532 45.665 45.100 0.054 0.000 0.941 34 G HN 1.413 nan 8.290 nan 0.000 0.639 35 V N 0.540 120.485 119.914 0.051 0.000 0.711 35 V HA -0.278 3.842 4.120 -0.000 0.000 0.093 35 V C 1.683 177.791 176.094 0.022 0.000 0.879 35 V CA 2.917 65.248 62.300 0.051 0.000 3.106 35 V CB -1.471 30.385 31.823 0.055 0.000 0.272 35 V HN 2.129 nan 8.190 nan 0.000 0.197 36 G N 0.558 109.368 108.800 0.016 0.000 4.613 36 G HA2 0.454 4.413 3.960 -0.000 0.000 0.232 36 G HA3 0.454 4.413 3.960 -0.000 0.000 0.232 36 G C -0.765 174.141 174.900 0.011 0.000 0.947 36 G CA -0.123 44.954 45.100 -0.039 0.000 0.715 36 G HN 0.484 nan 8.290 nan 0.000 0.518 37 D N 0.723 121.138 120.400 0.025 0.000 2.383 37 D HA 0.317 4.957 4.640 -0.000 0.000 0.248 37 D C 0.490 176.820 176.300 0.049 0.000 1.170 37 D CA -0.016 54.020 54.000 0.060 0.000 0.977 37 D CB 1.873 42.709 40.800 0.060 0.000 1.120 37 D HN 0.047 nan 8.370 nan 0.000 0.481 38 I N 1.484 122.101 120.570 0.080 0.000 2.353 38 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 38 I C 0.415 176.560 176.117 0.046 0.000 0.992 38 I CA -0.442 60.903 61.300 0.076 0.000 1.268 38 I CB 1.051 39.118 38.000 0.113 0.000 1.387 38 I HN 0.224 nan 8.210 nan 0.000 0.478 39 I N 4.364 124.953 120.570 0.031 0.000 2.892 39 I HA 0.423 4.593 4.170 -0.000 0.000 0.306 39 I C -0.723 175.406 176.117 0.019 0.000 1.078 39 I CA -0.973 60.341 61.300 0.022 0.000 1.032 39 I CB 2.728 40.737 38.000 0.014 0.000 1.229 39 I HN 0.498 nan 8.210 nan 0.000 0.435 40 K N 4.860 125.269 120.400 0.015 0.000 2.138 40 K HA 0.660 4.980 4.320 -0.000 0.000 0.263 40 K C -1.512 175.094 176.600 0.009 0.000 0.965 40 K CA -0.249 56.045 56.287 0.012 0.000 0.868 40 K CB 1.404 33.909 32.500 0.009 0.000 1.083 40 K HN 0.476 nan 8.250 nan 0.000 0.443 41 I N 1.022 121.597 120.570 0.008 0.000 2.969 41 I HA 0.413 4.583 4.170 -0.000 0.000 0.307 41 I C -1.172 174.948 176.117 0.005 0.000 1.149 41 I CA -0.150 61.153 61.300 0.006 0.000 1.008 41 I CB 2.636 40.639 38.000 0.005 0.000 1.232 41 I HN 0.632 nan 8.210 nan 0.000 0.435 42 T N 5.916 120.473 114.554 0.005 0.000 2.848 42 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 42 T C -0.752 173.950 174.700 0.004 0.000 0.995 42 T CA -0.589 61.513 62.100 0.004 0.000 0.970 42 T CB 0.388 69.258 68.868 0.004 0.000 0.976 42 T HN 0.245 nan 8.240 nan 0.000 0.441 43 I N 5.583 126.155 120.570 0.004 0.000 2.598 43 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 43 I C 1.338 177.457 176.117 0.003 0.000 1.140 43 I CA 0.100 61.402 61.300 0.004 0.000 1.420 43 I CB 0.762 38.765 38.000 0.004 0.000 1.387 43 I HN 0.674 nan 8.210 nan 0.000 0.553 44 K N 3.949 124.351 120.400 0.002 0.000 2.365 44 K HA 0.134 4.454 4.320 -0.000 0.000 0.195 44 K C 1.106 177.706 176.600 0.000 0.000 1.079 44 K CA 0.293 56.581 56.287 0.001 0.000 0.979 44 K CB 0.977 33.477 32.500 0.002 0.000 0.929 44 K HN 0.497 nan 8.250 nan 0.000 0.523 45 E N 0.504 120.704 120.200 -0.000 0.000 2.184 45 E HA 0.251 4.601 4.350 -0.000 0.000 0.194 45 E C -0.138 176.461 176.600 -0.001 0.000 0.978 45 E CA 0.597 56.995 56.400 -0.002 0.000 0.998 45 E CB 0.165 29.862 29.700 -0.004 0.000 1.240 45 E HN 0.079 nan 8.360 nan 0.000 0.492 46 A N 0.600 123.420 122.820 -0.000 0.000 2.459 46 A HA -0.229 4.091 4.320 -0.000 0.000 0.685 46 A C -0.252 177.332 177.584 -0.001 0.000 0.157 46 A CA 0.504 52.541 52.037 0.001 0.000 0.058 46 A CB -1.045 17.956 19.000 0.003 0.000 3.969 46 A HN 0.217 nan 8.150 nan 0.000 0.548 47 I N 2.442 123.012 120.570 0.001 0.000 2.822 47 I HA 0.611 4.781 4.170 -0.000 0.000 0.312 47 I C -0.858 175.260 176.117 0.001 0.000 1.011 47 I CA -1.724 59.575 61.300 -0.002 0.000 1.105 47 I CB 1.009 39.007 38.000 -0.004 0.000 1.291 47 I HN 0.579 nan 8.210 nan 0.000 0.474 48 P HA -0.118 nan 4.420 nan 0.000 0.205 48 P C 1.410 178.712 177.300 0.003 0.000 1.181 48 P CA 1.063 64.163 63.100 0.001 0.000 0.933 48 P CB 0.021 31.720 31.700 -0.001 0.000 0.775 49 R N 0.122 120.624 120.500 0.004 0.000 0.912 49 R HA 0.061 4.401 4.340 -0.000 0.000 0.066 49 R C 0.910 177.216 176.300 0.009 0.000 0.470 49 R CA 1.762 57.866 56.100 0.007 0.000 2.088 49 R CB -1.410 28.895 30.300 0.008 0.000 0.483 49 R HN 0.401 nan 8.270 nan 0.000 0.789 50 G N 0.628 109.436 108.800 0.013 0.000 2.916 50 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.533 50 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.533 50 G C 0.356 175.265 174.900 0.015 0.000 1.516 50 G CA 0.286 45.396 45.100 0.017 0.000 0.944 50 G HN 0.475 nan 8.290 nan 0.000 0.555 51 K N -0.379 120.032 120.400 0.018 0.000 2.021 51 K HA 0.113 4.433 4.320 -0.000 0.000 0.205 51 K C 1.831 178.438 176.600 0.012 0.000 1.047 51 K CA 2.003 58.299 56.287 0.015 0.000 0.943 51 K CB -0.630 31.879 32.500 0.016 0.000 0.725 51 K HN 1.419 nan 8.250 nan 0.000 0.439 52 V N 0.026 119.948 119.914 0.013 0.000 3.096 52 V HA 0.491 4.611 4.120 -0.000 0.000 0.319 52 V C -0.364 175.736 176.094 0.009 0.000 1.082 52 V CA -0.793 61.513 62.300 0.010 0.000 1.022 52 V CB 1.638 33.468 31.823 0.011 0.000 1.103 52 V HN 0.355 nan 8.190 nan 0.000 0.455 53 K N 0.808 121.212 120.400 0.007 0.000 2.349 53 K HA 0.596 4.916 4.320 -0.000 0.000 0.243 53 K C -0.709 175.893 176.600 0.004 0.000 1.058 53 K CA -1.172 55.118 56.287 0.005 0.000 0.871 53 K CB 1.439 33.942 32.500 0.004 0.000 1.337 53 K HN 0.548 nan 8.250 nan 0.000 0.469 54 K N -0.188 120.214 120.400 0.003 0.000 2.397 54 K HA 0.001 4.321 4.320 -0.000 0.000 0.265 54 K C 0.878 177.480 176.600 0.003 0.000 0.982 54 K CA 1.641 57.929 56.287 0.003 0.000 0.931 54 K CB 0.117 32.618 32.500 0.002 0.000 0.943 54 K HN 0.973 nan 8.250 nan 0.000 0.501 55 G N 1.609 110.411 108.800 0.003 0.000 2.228 55 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.270 55 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.270 55 G C -0.051 174.851 174.900 0.003 0.000 0.976 55 G CA 0.560 45.662 45.100 0.003 0.000 0.636 55 G HN 0.661 nan 8.290 nan 0.000 0.542 56 D N -0.245 120.157 120.400 0.004 0.000 2.423 56 D HA 0.434 5.073 4.640 -0.000 0.000 0.238 56 D C 0.376 176.679 176.300 0.005 0.000 1.142 56 D CA 0.269 54.272 54.000 0.005 0.000 0.884 56 D CB 1.557 42.361 40.800 0.006 0.000 1.199 56 D HN 0.160 nan 8.370 nan 0.000 0.438 57 V N 3.730 123.647 119.914 0.005 0.000 2.376 57 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 57 V C 0.329 176.427 176.094 0.007 0.000 1.015 57 V CA -0.375 61.928 62.300 0.005 0.000 0.834 57 V CB 0.726 32.552 31.823 0.004 0.000 1.001 57 V HN 0.410 nan 8.190 nan 0.000 0.428 58 L N 2.904 124.132 121.223 0.008 0.000 2.572 58 L HA 0.778 5.118 4.340 -0.000 0.000 0.236 58 L C -0.567 176.311 176.870 0.013 0.000 1.190 58 L CA -1.243 53.603 54.840 0.011 0.000 1.206 58 L CB 1.208 43.274 42.059 0.012 0.000 1.619 58 L HN 0.214 nan 8.230 nan 0.000 0.446 59 K N -0.177 120.234 120.400 0.018 0.000 2.346 59 K HA 0.935 5.255 4.320 -0.000 0.000 0.238 59 K C -1.258 175.354 176.600 0.019 0.000 1.039 59 K CA -0.757 55.544 56.287 0.023 0.000 0.861 59 K CB 2.322 34.844 32.500 0.037 0.000 1.278 59 K HN 0.789 nan 8.250 nan 0.000 0.460 60 A N 0.288 123.117 122.820 0.016 0.000 2.599 60 A HA 0.431 4.751 4.320 -0.000 0.000 0.294 60 A C -1.522 176.041 177.584 -0.035 0.000 1.055 60 A CA -0.759 51.272 52.037 -0.011 0.000 0.683 60 A CB 1.070 20.058 19.000 -0.020 0.000 1.278 60 A HN 0.269 nan 8.150 nan 0.000 0.412 61 V N 1.375 121.219 119.914 -0.116 0.000 2.407 61 V HA 0.430 4.550 4.120 -0.000 0.000 0.278 61 V C 0.481 176.467 176.094 -0.180 0.000 1.037 61 V CA -0.734 61.435 62.300 -0.219 0.000 0.900 61 V CB 1.218 32.680 31.823 -0.601 0.000 0.983 61 V HN 0.698 nan 8.190 nan 0.000 0.459 62 V N 5.220 125.060 119.914 -0.122 0.000 2.585 62 V HA 0.073 4.193 4.120 -0.000 0.000 0.296 62 V C 0.920 176.921 176.094 -0.155 0.000 1.035 62 V CA 0.346 62.584 62.300 -0.104 0.000 1.084 62 V CB 1.150 32.945 31.823 -0.047 0.000 0.953 62 V HN 0.736 nan 8.190 nan 0.000 0.483 63 V N 4.747 124.557 119.914 -0.173 0.000 3.572 63 V HA 0.280 4.400 4.120 -0.000 0.000 0.260 63 V C 0.740 176.656 176.094 -0.295 0.000 1.324 63 V CA 0.590 62.761 62.300 -0.216 0.000 1.068 63 V CB 0.399 32.087 31.823 -0.225 0.000 0.837 63 V HN 0.846 nan 8.190 nan 0.000 0.450 64 R N 0.003 120.310 120.500 -0.322 0.000 2.604 64 R HA 0.598 4.938 4.340 -0.000 0.000 0.281 64 R C -0.841 175.374 176.300 -0.140 0.000 1.020 64 R CA -0.075 55.709 56.100 -0.528 0.000 0.899 64 R CB 2.316 32.100 30.300 -0.860 0.000 1.205 64 R HN 0.306 nan 8.270 nan 0.000 0.450 65 T N -1.530 113.092 114.554 0.114 0.000 2.903 65 T HA 0.256 4.606 4.350 -0.000 0.000 0.299 65 T C 0.421 175.251 174.700 0.216 0.000 1.093 65 T CA -0.911 61.268 62.100 0.132 0.000 1.002 65 T CB 2.185 71.109 68.868 0.093 0.000 1.127 65 T HN 0.470 nan 8.240 nan 0.000 0.488 66 K N 0.965 121.436 120.400 0.118 0.000 2.228 66 K HA 0.186 4.506 4.320 -0.000 0.000 0.202 66 K C 1.919 178.545 176.600 0.043 0.000 1.051 66 K CA 1.067 57.406 56.287 0.087 0.000 0.960 66 K CB -0.257 32.274 32.500 0.051 0.000 0.743 66 K HN 0.450 nan 8.250 nan 0.000 0.458 67 K N -0.416 120.002 120.400 0.030 0.000 1.973 67 K HA 0.027 4.346 4.320 -0.000 0.000 0.212 67 K C 1.275 177.878 176.600 0.004 0.000 1.047 67 K CA 1.691 57.977 56.287 -0.003 0.000 0.937 67 K CB -0.509 31.974 32.500 -0.030 0.000 0.721 67 K HN 0.379 nan 8.250 nan 0.000 0.440 68 G N -1.300 107.524 108.800 0.040 0.000 2.055 68 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.160 68 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.160 68 G C -0.989 173.940 174.900 0.048 0.000 1.087 68 G CA -0.164 44.956 45.100 0.034 0.000 1.269 68 G HN 0.256 nan 8.290 nan 0.000 0.461 69 V N 0.500 120.419 119.914 0.009 0.000 2.811 69 V HA 0.563 4.683 4.120 -0.000 0.000 0.253 69 V C -0.048 176.043 176.094 -0.005 0.000 1.801 69 V CA 0.136 62.447 62.300 0.019 0.000 0.886 69 V CB 1.814 33.666 31.823 0.049 0.000 1.362 69 V HN 1.040 nan 8.190 nan 0.000 0.455 70 R N 1.817 122.319 120.500 0.003 0.000 3.749 70 R HA 0.441 4.781 4.340 -0.000 0.000 0.142 70 R C 1.111 177.412 176.300 0.003 0.000 0.750 70 R CA 0.349 56.447 56.100 -0.004 0.000 1.004 70 R CB 0.009 30.308 30.300 -0.003 0.000 1.509 70 R HN 0.745 nan 8.270 nan 0.000 0.494 71 R N -0.435 120.071 120.500 0.010 0.000 1.254 71 R HA -0.163 4.177 4.340 -0.000 0.000 0.021 71 R C -1.725 174.581 176.300 0.010 0.000 0.960 71 R CA 2.053 58.161 56.100 0.014 0.000 1.975 71 R CB -2.873 27.438 30.300 0.018 0.000 0.151 71 R HN 0.401 nan 8.270 nan 0.000 0.730 72 P HA 0.336 nan 4.420 nan 0.000 0.340 72 P C -0.311 176.989 177.300 0.001 0.000 1.136 72 P CA 0.424 63.527 63.100 0.005 0.000 0.834 72 P CB 1.038 32.741 31.700 0.006 0.000 1.354 73 D N -0.870 119.530 120.400 0.000 0.000 3.617 73 D HA -0.334 4.306 4.640 -0.000 0.000 0.204 73 D C 0.931 177.228 176.300 -0.005 0.000 1.692 73 D CA 3.579 57.577 54.000 -0.002 0.000 2.132 73 D CB -1.644 39.155 40.800 -0.003 0.000 1.315 73 D HN 0.974 nan 8.370 nan 0.000 0.468 74 G N -0.964 107.832 108.800 -0.007 0.000 2.705 74 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.193 74 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.193 74 G C 0.427 175.318 174.900 -0.015 0.000 1.015 74 G CA 0.840 45.934 45.100 -0.009 0.000 0.743 74 G HN 0.800 nan 8.290 nan 0.000 0.476 75 S N -0.720 114.970 115.700 -0.017 0.000 2.614 75 S HA 0.471 4.941 4.470 -0.000 0.000 0.251 75 S C 0.097 174.678 174.600 -0.032 0.000 1.388 75 S CA 0.840 59.025 58.200 -0.025 0.000 0.973 75 S CB 1.421 64.606 63.200 -0.025 0.000 0.926 75 S HN 1.113 nan 8.310 nan 0.000 0.580 76 V N 1.088 120.973 119.914 -0.048 0.000 2.789 76 V HA 0.304 4.423 4.120 -0.000 0.000 0.300 76 V C -1.330 174.700 176.094 -0.106 0.000 1.184 76 V CA -0.548 61.714 62.300 -0.063 0.000 0.930 76 V CB 1.704 33.492 31.823 -0.059 0.000 1.041 76 V HN 0.616 nan 8.190 nan 0.000 0.430 77 I N 5.094 125.579 120.570 -0.141 0.000 2.315 77 I HA 0.540 4.709 4.170 -0.000 0.000 0.291 77 I C 0.458 176.347 176.117 -0.380 0.000 1.006 77 I CA 0.061 61.192 61.300 -0.282 0.000 1.265 77 I CB 1.132 38.941 38.000 -0.317 0.000 1.387 77 I HN 0.449 nan 8.210 nan 0.000 0.475 78 R N 5.522 125.768 120.500 -0.422 0.000 2.637 78 R HA 0.654 4.994 4.340 -0.000 0.000 0.291 78 R C -1.242 174.763 176.300 -0.491 0.000 0.963 78 R CA -0.733 55.162 56.100 -0.341 0.000 0.901 78 R CB 1.771 31.979 30.300 -0.154 0.000 1.160 78 R HN 0.316 nan 8.270 nan 0.000 0.457 79 F N -0.035 119.910 119.950 -0.008 0.000 2.507 79 F HA 0.191 4.718 4.527 -0.000 0.000 0.327 79 F C 1.187 176.983 175.800 -0.006 0.000 1.068 79 F CA -0.632 57.364 58.000 -0.006 0.000 0.965 79 F CB 1.444 40.441 39.000 -0.006 0.000 1.192 79 F HN 0.464 nan 8.300 nan 0.000 0.476 80 D N 0.621 121.140 120.400 0.199 0.000 2.371 80 D HA 0.204 4.843 4.640 -0.000 0.000 0.221 80 D C 0.537 176.887 176.300 0.084 0.000 0.986 80 D CA 0.727 54.788 54.000 0.101 0.000 0.899 80 D CB 0.171 41.015 40.800 0.074 0.000 0.902 80 D HN 0.642 nan 8.370 nan 0.000 0.530 81 G N -1.025 107.838 108.800 0.105 0.000 2.550 81 G HA2 0.278 4.238 3.960 -0.000 0.000 0.293 81 G HA3 0.278 4.238 3.960 -0.000 0.000 0.293 81 G C -1.241 173.686 174.900 0.044 0.000 1.402 81 G CA -0.822 44.313 45.100 0.058 0.000 0.784 81 G HN -0.149 nan 8.290 nan 0.000 0.482 82 N N -0.012 118.698 118.700 0.017 0.000 2.487 82 N HA 0.738 5.478 4.740 -0.000 0.000 0.292 82 N C -0.403 175.088 175.510 -0.032 0.000 1.108 82 N CA 0.101 53.149 53.050 -0.004 0.000 0.956 82 N CB 1.983 40.474 38.487 0.007 0.000 1.176 82 N HN 1.021 nan 8.380 nan 0.000 0.484 83 A N 0.361 123.143 122.820 -0.063 0.000 2.555 83 A HA 0.563 4.883 4.320 -0.000 0.000 0.297 83 A C -0.456 177.074 177.584 -0.091 0.000 1.060 83 A CA -0.811 51.182 52.037 -0.074 0.000 0.710 83 A CB 0.112 19.053 19.000 -0.098 0.000 1.282 83 A HN 0.821 nan 8.150 nan 0.000 0.399 84 C N -0.131 119.128 119.300 -0.069 0.000 3.028 84 C HA 0.972 5.432 4.460 -0.000 0.000 0.338 84 C C -0.553 174.391 174.990 -0.076 0.000 1.366 84 C CA -0.893 58.075 59.018 -0.084 0.000 1.610 84 C CB 1.052 28.756 27.740 -0.060 0.000 2.063 84 C HN 0.948 nan 8.230 nan 0.000 0.463 85 V N 1.974 121.830 119.914 -0.096 0.000 2.482 85 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 85 V C -0.149 175.911 176.094 -0.057 0.000 1.026 85 V CA -0.186 62.066 62.300 -0.080 0.000 0.856 85 V CB 1.316 33.064 31.823 -0.124 0.000 1.001 85 V HN 0.832 nan 8.190 nan 0.000 0.424 86 L N 5.687 126.896 121.223 -0.023 0.000 2.485 86 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 86 L C -0.399 176.475 176.870 0.007 0.000 1.207 86 L CA 0.367 55.203 54.840 -0.005 0.000 0.855 86 L CB 0.210 42.272 42.059 0.005 0.000 1.114 86 L HN 0.422 nan 8.230 nan 0.000 0.485 87 L N 2.422 123.658 121.223 0.021 0.000 2.381 87 L HA 0.368 4.708 4.340 -0.000 0.000 0.268 87 L C -0.108 176.783 176.870 0.035 0.000 0.997 87 L CA -0.747 54.119 54.840 0.043 0.000 0.818 87 L CB 2.032 44.137 42.059 0.076 0.000 1.310 87 L HN 0.527 nan 8.230 nan 0.000 0.416 88 N N 1.129 119.850 118.700 0.034 0.000 2.356 88 N HA -0.082 4.658 4.740 -0.000 0.000 0.252 88 N C 0.811 176.336 175.510 0.025 0.000 1.241 88 N CA 0.423 53.487 53.050 0.025 0.000 0.861 88 N CB 0.579 39.078 38.487 0.021 0.000 1.075 88 N HN 0.630 nan 8.380 nan 0.000 0.461 89 N N 2.022 120.733 118.700 0.018 0.000 2.120 89 N HA -0.125 4.614 4.740 -0.000 0.000 0.188 89 N C 0.650 176.169 175.510 0.015 0.000 1.024 89 N CA 0.738 53.798 53.050 0.017 0.000 0.852 89 N CB 0.112 38.606 38.487 0.012 0.000 1.003 89 N HN 0.570 nan 8.380 nan 0.000 0.424 90 N N -0.506 118.201 118.700 0.011 0.000 2.395 90 N HA 0.042 4.782 4.740 -0.000 0.000 0.175 90 N C 0.031 175.546 175.510 0.007 0.000 1.029 90 N CA 0.643 53.697 53.050 0.007 0.000 0.897 90 N CB 0.493 38.983 38.487 0.004 0.000 0.991 90 N HN 0.030 nan 8.380 nan 0.000 0.441 91 S N 1.019 116.725 115.700 0.010 0.000 2.711 91 S HA 0.155 4.625 4.470 -0.000 0.000 0.247 91 S C 0.173 174.781 174.600 0.014 0.000 1.079 91 S CA -0.486 57.717 58.200 0.006 0.000 1.050 91 S CB 1.158 64.360 63.200 0.004 0.000 0.885 91 S HN 0.106 nan 8.310 nan 0.000 0.498 92 E N 1.618 121.834 120.200 0.027 0.000 3.621 92 E HA -0.307 4.043 4.350 -0.000 0.000 0.387 92 E C 0.225 176.864 176.600 0.066 0.000 1.599 92 E CA 1.305 57.740 56.400 0.058 0.000 1.861 92 E CB -0.853 28.881 29.700 0.057 0.000 1.692 92 E HN 0.523 nan 8.360 nan 0.000 0.421 93 Q N 0.304 120.163 119.800 0.098 0.000 3.147 93 Q HA -0.120 4.220 4.340 -0.000 0.000 0.042 93 Q C -2.553 173.492 176.000 0.075 0.000 1.663 93 Q CA 1.009 56.863 55.803 0.085 0.000 0.283 93 Q CB -0.207 28.551 28.738 0.034 0.000 0.585 93 Q HN 0.278 nan 8.270 nan 0.000 0.322 94 P HA -0.006 nan 4.420 nan 0.000 0.271 94 P C 0.321 177.634 177.300 0.022 0.000 1.226 94 P CA -0.068 63.057 63.100 0.042 0.000 0.765 94 P CB 0.735 32.452 31.700 0.028 0.000 0.835 95 I N 4.060 124.640 120.570 0.016 0.000 2.353 95 I HA 0.049 4.219 4.170 -0.000 0.000 0.248 95 I C 1.336 177.456 176.117 0.005 0.000 1.119 95 I CA 0.862 62.169 61.300 0.011 0.000 1.417 95 I CB -0.992 37.016 38.000 0.013 0.000 1.078 95 I HN 0.410 nan 8.210 nan 0.000 0.421 96 G N -0.528 108.272 108.800 0.000 0.000 2.794 96 G HA2 0.167 4.127 3.960 -0.000 0.000 0.249 96 G HA3 0.167 4.127 3.960 -0.000 0.000 0.249 96 G C 0.701 175.585 174.900 -0.026 0.000 1.236 96 G CA 0.594 45.688 45.100 -0.010 0.000 0.880 96 G HN 0.474 nan 8.290 nan 0.000 0.586 97 T N -3.605 110.923 114.554 -0.043 0.000 3.130 97 T HA 0.344 4.694 4.350 -0.000 0.000 0.288 97 T C 0.635 175.277 174.700 -0.096 0.000 0.936 97 T CA -0.285 61.785 62.100 -0.050 0.000 0.897 97 T CB 0.440 69.293 68.868 -0.025 0.000 1.178 97 T HN 0.425 nan 8.240 nan 0.000 0.543 98 R N 0.097 120.493 120.500 -0.173 0.000 2.808 98 R HA 0.763 5.103 4.340 -0.000 0.000 0.272 98 R C -1.605 174.353 176.300 -0.570 0.000 0.995 98 R CA -0.853 55.055 56.100 -0.320 0.000 0.917 98 R CB 1.400 31.513 30.300 -0.312 0.000 1.217 98 R HN 0.164 nan 8.270 nan 0.000 0.471 99 I N 0.870 121.048 120.570 -0.653 0.000 2.740 99 I HA 0.541 4.711 4.170 -0.000 0.000 0.303 99 I C -0.862 174.762 176.117 -0.822 0.000 1.044 99 I CA -0.931 59.978 61.300 -0.652 0.000 1.064 99 I CB 1.523 39.350 38.000 -0.288 0.000 1.249 99 I HN 0.434 nan 8.210 nan 0.000 0.433 100 F N 2.029 121.955 119.950 -0.040 0.000 2.588 100 F HA 0.745 5.272 4.527 0.000 0.000 0.314 100 F C 0.770 176.540 175.800 -0.050 0.000 1.069 100 F CA -0.583 57.395 58.000 -0.036 0.000 0.931 100 F CB 1.816 40.797 39.000 -0.033 0.000 1.260 100 F HN 0.709 nan 8.300 nan 0.000 0.465 101 G N 2.012 110.910 108.800 0.163 0.000 2.888 101 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.441 101 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.441 101 G C -3.113 171.798 174.900 0.018 0.000 1.461 101 G CA -1.218 43.922 45.100 0.066 0.000 0.897 101 G HN 0.501 nan 8.290 nan 0.000 0.547 102 P HA 0.616 nan 4.420 nan 0.000 0.276 102 P C 0.207 177.469 177.300 -0.063 0.000 1.261 102 P CA 0.402 63.519 63.100 0.028 0.000 0.800 102 P CB 1.622 33.406 31.700 0.140 0.000 1.066 103 V N -3.351 116.550 119.914 -0.021 0.000 3.103 103 V HA 0.825 4.945 4.120 -0.000 0.000 0.311 103 V C -0.466 175.661 176.094 0.055 0.000 1.322 103 V CA -0.779 61.478 62.300 -0.072 0.000 1.063 103 V CB 1.170 32.938 31.823 -0.092 0.000 1.090 103 V HN 0.772 nan 8.190 nan 0.000 0.462 104 T N -0.983 113.603 114.554 0.052 0.000 2.912 104 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 104 T C 0.931 175.670 174.700 0.066 0.000 1.030 104 T CA -0.234 61.931 62.100 0.109 0.000 1.020 104 T CB 1.848 70.813 68.868 0.162 0.000 1.056 104 T HN 1.189 nan 8.240 nan 0.000 0.480 105 R N 1.146 121.685 120.500 0.066 0.000 2.193 105 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 105 R C 0.902 177.237 176.300 0.057 0.000 1.110 105 R CA 1.331 57.463 56.100 0.053 0.000 0.988 105 R CB -1.056 29.271 30.300 0.045 0.000 0.871 105 R HN 0.731 nan 8.270 nan 0.000 0.458 106 E N 1.178 121.415 120.200 0.062 0.000 2.171 106 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 106 E C 1.644 178.295 176.600 0.085 0.000 0.997 106 E CA 0.812 57.252 56.400 0.067 0.000 0.810 106 E CB -0.305 29.435 29.700 0.066 0.000 0.738 106 E HN 0.145 nan 8.360 nan 0.000 0.467 107 L N 0.209 121.479 121.223 0.077 0.000 2.549 107 L HA -0.046 4.294 4.340 -0.000 0.000 0.229 107 L C 1.380 178.355 176.870 0.174 0.000 1.158 107 L CA 0.778 55.686 54.840 0.113 0.000 0.842 107 L CB -0.266 41.809 42.059 0.027 0.000 0.952 107 L HN -0.108 nan 8.230 nan 0.000 0.452 108 R N -0.341 120.225 120.500 0.110 0.000 3.425 108 R HA 0.009 4.349 4.340 -0.000 0.000 0.213 108 R C 0.065 176.415 176.300 0.082 0.000 1.890 108 R CA 0.100 56.252 56.100 0.086 0.000 1.589 108 R CB -0.930 29.403 30.300 0.056 0.000 1.095 108 R HN 0.204 nan 8.270 nan 0.000 0.547 109 S N 0.456 116.235 115.700 0.130 0.000 2.586 109 S HA 0.084 4.554 4.470 -0.000 0.000 0.274 109 S C 0.743 175.307 174.600 -0.060 0.000 1.281 109 S CA -0.933 57.289 58.200 0.037 0.000 1.035 109 S CB 1.430 64.662 63.200 0.054 0.000 0.962 109 S HN 0.320 nan 8.310 nan 0.000 0.512 110 E N 2.612 122.746 120.200 -0.111 0.000 2.065 110 E HA -0.201 4.149 4.350 -0.000 0.000 0.201 110 E C 1.708 178.199 176.600 -0.180 0.000 1.016 110 E CA 1.254 57.586 56.400 -0.114 0.000 0.818 110 E CB -0.215 29.424 29.700 -0.103 0.000 0.749 110 E HN 0.683 nan 8.360 nan 0.000 0.453 111 K N 0.081 120.253 120.400 -0.381 0.000 2.589 111 K HA -0.039 4.281 4.320 -0.000 0.000 0.192 111 K C 0.678 176.987 176.600 -0.485 0.000 1.029 111 K CA 0.527 56.528 56.287 -0.476 0.000 1.031 111 K CB -0.295 31.834 32.500 -0.618 0.000 0.821 111 K HN 0.183 nan 8.250 nan 0.000 0.502 112 F N -0.075 119.869 119.950 -0.010 0.000 2.814 112 F HA 0.238 4.765 4.527 -0.000 0.000 0.326 112 F C 1.473 177.263 175.800 -0.016 0.000 1.159 112 F CA -0.984 57.008 58.000 -0.014 0.000 1.234 112 F CB 0.523 39.516 39.000 -0.012 0.000 1.016 112 F HN -0.141 nan 8.300 nan 0.000 0.510 113 M N 1.224 120.890 119.600 0.109 0.000 2.077 113 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 113 M C 2.363 178.697 176.300 0.056 0.000 1.070 113 M CA 1.938 57.278 55.300 0.066 0.000 1.125 113 M CB -0.289 32.326 32.600 0.026 0.000 1.339 113 M HN -0.003 nan 8.290 nan 0.000 0.409 114 K N -0.103 120.326 120.400 0.048 0.000 2.293 114 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 114 K C 1.643 178.253 176.600 0.017 0.000 1.045 114 K CA 1.412 57.714 56.287 0.026 0.000 0.933 114 K CB -0.554 31.960 32.500 0.024 0.000 0.736 114 K HN 0.513 nan 8.250 nan 0.000 0.463 115 I N 0.224 120.822 120.570 0.047 0.000 3.684 115 I HA -0.037 4.133 4.170 -0.000 0.000 0.304 115 I C 0.884 176.994 176.117 -0.012 0.000 1.278 115 I CA 0.177 61.481 61.300 0.006 0.000 1.272 115 I CB 0.247 38.255 38.000 0.013 0.000 1.029 115 I HN 0.226 nan 8.210 nan 0.000 0.458 116 I N -3.683 116.894 120.570 0.011 0.000 3.445 116 I HA 0.122 4.292 4.170 -0.000 0.000 0.288 116 I C 2.174 178.288 176.117 -0.006 0.000 1.198 116 I CA 0.547 61.849 61.300 0.004 0.000 1.417 116 I CB -0.574 37.441 38.000 0.024 0.000 1.205 116 I HN -0.210 nan 8.210 nan 0.000 0.448 117 S N 1.895 117.593 115.700 -0.003 0.000 2.370 117 S HA -0.010 4.459 4.470 -0.000 0.000 0.226 117 S C 1.368 175.955 174.600 -0.022 0.000 1.033 117 S CA 1.194 59.389 58.200 -0.008 0.000 1.011 117 S CB -0.595 62.602 63.200 -0.005 0.000 0.852 117 S HN 0.255 nan 8.310 nan 0.000 0.457 118 L N 1.126 122.326 121.223 -0.038 0.000 2.368 118 L HA 0.351 4.691 4.340 -0.000 0.000 0.162 118 L C 0.953 177.784 176.870 -0.064 0.000 0.994 118 L CA 1.014 55.815 54.840 -0.066 0.000 1.884 118 L CB -1.307 40.690 42.059 -0.103 0.000 2.068 118 L HN 0.419 nan 8.230 nan 0.000 0.543 119 A N -0.680 122.081 122.820 -0.098 0.000 1.574 119 A HA -0.095 4.225 4.320 -0.000 0.000 0.304 119 A C -1.370 176.195 177.584 -0.032 0.000 0.927 119 A CA 0.110 52.103 52.037 -0.073 0.000 0.514 119 A CB -1.684 17.281 19.000 -0.059 0.000 1.812 119 A HN 0.562 nan 8.150 nan 0.000 0.245 120 P HA -0.128 nan 4.420 nan 0.000 0.216 120 P C 0.563 177.873 177.300 0.016 0.000 1.153 120 P CA 2.001 65.108 63.100 0.011 0.000 0.858 120 P CB 0.290 32.010 31.700 0.033 0.000 0.789 121 E N -1.801 118.412 120.200 0.021 0.000 2.408 121 E HA 0.388 4.738 4.350 -0.000 0.000 0.275 121 E C -0.659 175.964 176.600 0.039 0.000 0.935 121 E CA -0.947 55.473 56.400 0.033 0.000 0.775 121 E CB 2.373 32.102 29.700 0.049 0.000 1.277 121 E HN -0.292 nan 8.360 nan 0.000 0.455 122 V N 0.000 119.940 119.914 0.043 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.330 62.300 0.051 0.000 1.235 122 V CB 0.000 31.872 31.823 0.081 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556