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 1pza_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENIEVHMLNK GAEGAMVFEP AYIKANPGDT VTFIPVDKGH NVESIKDMIP DATA SEQUENCE EGAEKFKSKI NENYVLTVTQ PGAYLVKCTP HYAMGMIALI AVGDSPANLD DATA SEQUENCE QIVSAKKPKI VQERLEKVIA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.553 176.600 -0.079 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 1 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 2 N N 0.592 119.243 118.700 -0.081 0.000 2.314 2 N HA 0.573 5.312 4.740 -0.001 0.000 0.304 2 N C -1.719 173.726 175.510 -0.108 0.000 1.073 2 N CA -0.553 52.437 53.050 -0.100 0.000 0.822 2 N CB 1.430 39.865 38.487 -0.087 0.000 1.280 2 N HN 0.500 nan 8.380 nan 0.000 0.489 3 I N 1.235 121.718 120.570 -0.145 0.000 2.418 3 I HA 0.294 4.463 4.170 -0.001 0.000 0.287 3 I C 0.013 176.016 176.117 -0.189 0.000 1.008 3 I CA -0.627 60.577 61.300 -0.159 0.000 1.104 3 I CB 1.727 39.617 38.000 -0.183 0.000 1.264 3 I HN 0.513 nan 8.210 nan 0.000 0.438 4 E N 5.874 125.988 120.200 -0.143 0.000 2.197 4 E HA 0.637 4.986 4.350 -0.001 0.000 0.281 4 E C -1.519 175.000 176.600 -0.135 0.000 0.995 4 E CA -0.562 55.770 56.400 -0.113 0.000 0.808 4 E CB 1.327 31.011 29.700 -0.027 0.000 1.093 4 E HN 0.429 nan 8.360 nan 0.000 0.394 5 V N 4.887 124.740 119.914 -0.102 0.000 2.588 5 V HA 0.277 4.396 4.120 -0.001 0.000 0.304 5 V C -0.679 175.595 176.094 0.299 0.000 1.042 5 V CA -0.721 61.573 62.300 -0.010 0.000 0.877 5 V CB 1.610 33.296 31.823 -0.229 0.000 0.996 5 V HN 0.753 nan 8.190 nan 0.000 0.425 6 H N 4.589 123.717 119.070 0.097 0.000 2.458 6 H HA 0.556 5.112 4.556 -0.001 0.000 0.330 6 H C -0.583 174.768 175.328 0.038 0.000 1.111 6 H CA -0.863 55.229 56.048 0.073 0.000 1.245 6 H CB 1.750 31.528 29.762 0.027 0.000 1.456 6 H HN 0.493 nan 8.280 nan 0.000 0.488 7 M N 4.758 124.382 119.600 0.040 0.000 2.088 7 M HA 0.311 4.790 4.480 -0.001 0.000 0.346 7 M C -1.136 174.952 176.300 -0.354 0.000 1.111 7 M CA -0.272 54.826 55.300 -0.337 0.000 1.017 7 M CB 0.844 33.249 32.600 -0.326 0.000 1.568 7 M HN 0.251 nan 8.290 nan 0.000 0.445 8 L N 2.080 123.050 121.223 -0.422 0.000 2.354 8 L HA 0.511 4.850 4.340 -0.001 0.000 0.264 8 L C 0.819 177.546 176.870 -0.238 0.000 1.008 8 L CA -0.831 53.873 54.840 -0.227 0.000 0.819 8 L CB 1.728 43.741 42.059 -0.077 0.000 1.339 8 L HN 0.536 nan 8.230 nan 0.000 0.420 9 N N 0.600 119.291 118.700 -0.015 0.000 2.216 9 N HA -0.032 4.707 4.740 -0.001 0.000 0.183 9 N C -0.058 175.427 175.510 -0.041 0.000 1.017 9 N CA 1.134 54.193 53.050 0.015 0.000 0.861 9 N CB 0.160 38.673 38.487 0.043 0.000 0.986 9 N HN 0.449 nan 8.380 nan 0.000 0.428 10 K N -0.615 119.767 120.400 -0.030 0.000 2.525 10 K HA 0.547 4.866 4.320 -0.001 0.000 0.254 10 K C -0.832 175.761 176.600 -0.012 0.000 0.934 10 K CA -0.569 55.706 56.287 -0.021 0.000 0.802 10 K CB 1.828 34.323 32.500 -0.009 0.000 1.295 10 K HN 0.108 nan 8.250 nan 0.000 0.433 11 G N 0.553 109.349 108.800 -0.007 0.000 2.911 11 G HA2 0.530 4.489 3.960 -0.001 0.000 0.299 11 G HA3 0.530 4.489 3.960 -0.001 0.000 0.299 11 G C 0.230 175.137 174.900 0.011 0.000 1.283 11 G CA -0.042 45.062 45.100 0.006 0.000 0.805 11 G HN 0.569 nan 8.290 nan 0.000 0.548 12 A N -0.650 122.180 122.820 0.017 0.000 1.908 12 A HA 0.016 4.335 4.320 -0.001 0.000 0.218 12 A C 1.809 179.403 177.584 0.018 0.000 1.181 12 A CA 2.099 54.146 52.037 0.017 0.000 0.627 12 A CB -0.339 18.672 19.000 0.019 0.000 0.818 12 A HN 0.442 nan 8.150 nan 0.000 0.445 13 E N -0.925 119.289 120.200 0.024 0.000 2.502 13 E HA 0.303 4.652 4.350 -0.001 0.000 0.194 13 E C 1.079 177.690 176.600 0.019 0.000 1.062 13 E CA 0.754 57.169 56.400 0.026 0.000 0.867 13 E CB 0.106 29.830 29.700 0.040 0.000 0.888 13 E HN 0.698 nan 8.360 nan 0.000 0.510 14 G N 0.641 109.448 108.800 0.012 0.000 2.255 14 G HA2 0.050 4.010 3.960 -0.001 0.000 0.216 14 G HA3 0.050 4.010 3.960 -0.001 0.000 0.216 14 G C -0.931 173.965 174.900 -0.006 0.000 1.307 14 G CA -0.422 44.681 45.100 0.004 0.000 1.162 14 G HN 0.322 nan 8.290 nan 0.000 0.494 15 A N -0.646 122.167 122.820 -0.011 0.000 2.316 15 A HA 0.726 5.045 4.320 -0.001 0.000 0.284 15 A C 0.895 178.451 177.584 -0.047 0.000 1.115 15 A CA 0.727 52.745 52.037 -0.031 0.000 0.812 15 A CB 0.137 19.119 19.000 -0.028 0.000 1.064 15 A HN 2.018 nan 8.150 nan 0.000 0.489 16 M N -0.236 119.306 119.600 -0.096 0.000 3.655 16 M HA -0.134 4.345 4.480 -0.001 0.000 0.163 16 M C -0.249 175.984 176.300 -0.111 0.000 1.450 16 M CA 0.738 55.949 55.300 -0.149 0.000 0.973 16 M CB -3.086 29.434 32.600 -0.133 0.000 1.310 16 M HN 1.471 nan 8.290 nan 0.000 0.488 17 V N -1.289 118.524 119.914 -0.168 0.000 3.040 17 V HA 0.901 5.020 4.120 -0.001 0.000 0.312 17 V C -0.436 175.567 176.094 -0.152 0.000 1.115 17 V CA -1.141 61.116 62.300 -0.072 0.000 0.998 17 V CB 2.925 34.752 31.823 0.007 0.000 1.042 17 V HN 0.292 nan 8.190 nan 0.000 0.433 18 F N 0.692 120.666 119.950 0.040 0.000 2.420 18 F HA 0.664 5.190 4.527 -0.001 0.000 0.342 18 F C 0.557 176.399 175.800 0.071 0.000 1.113 18 F CA -0.140 57.913 58.000 0.089 0.000 1.059 18 F CB 1.736 40.836 39.000 0.166 0.000 1.128 18 F HN 0.596 nan 8.300 nan 0.000 0.475 19 E N 5.244 125.583 120.200 0.232 0.000 2.220 19 E HA 0.271 4.620 4.350 -0.001 0.000 0.256 19 E C -2.526 174.100 176.600 0.043 0.000 0.881 19 E CA -2.112 54.354 56.400 0.110 0.000 0.766 19 E CB 2.051 31.780 29.700 0.047 0.000 1.187 19 E HN 0.226 nan 8.360 nan 0.000 0.419 20 P HA 0.096 nan 4.420 nan 0.000 0.276 20 P C -0.285 177.091 177.300 0.127 0.000 1.252 20 P CA -0.158 62.980 63.100 0.063 0.000 0.802 20 P CB 1.395 33.109 31.700 0.023 0.000 1.035 21 A N 0.896 123.808 122.820 0.154 0.000 2.308 21 A HA 0.096 4.415 4.320 -0.001 0.000 0.217 21 A C 0.118 177.811 177.584 0.183 0.000 1.216 21 A CA 0.343 52.487 52.037 0.179 0.000 0.864 21 A CB -0.548 18.567 19.000 0.192 0.000 0.902 21 A HN 0.568 nan 8.150 nan 0.000 0.499 22 Y N -0.068 120.254 120.300 0.036 0.000 2.332 22 Y HA 0.624 5.173 4.550 -0.001 0.000 0.326 22 Y C -1.278 174.623 175.900 0.002 0.000 0.978 22 Y CA -1.681 56.432 58.100 0.023 0.000 1.205 22 Y CB 0.858 39.332 38.460 0.023 0.000 1.131 22 Y HN 0.057 nan 8.280 nan 0.000 0.462 23 I N 6.139 126.386 120.570 -0.538 0.000 2.389 23 I HA 0.357 4.526 4.170 -0.001 0.000 0.288 23 I C -0.799 174.977 176.117 -0.569 0.000 0.999 23 I CA -0.847 60.197 61.300 -0.426 0.000 1.129 23 I CB 1.605 39.447 38.000 -0.263 0.000 1.288 23 I HN 0.345 nan 8.210 nan 0.000 0.444 24 K N 5.437 125.596 120.400 -0.402 0.000 2.240 24 K HA 0.883 5.203 4.320 -0.001 0.000 0.271 24 K C -1.046 175.456 176.600 -0.164 0.000 1.018 24 K CA -0.256 55.875 56.287 -0.261 0.000 0.874 24 K CB 1.252 33.688 32.500 -0.108 0.000 1.098 24 K HN 0.731 nan 8.250 nan 0.000 0.458 25 A N 3.836 126.573 122.820 -0.137 0.000 2.564 25 A HA 0.692 5.011 4.320 -0.001 0.000 0.288 25 A C -1.274 176.268 177.584 -0.069 0.000 1.164 25 A CA -0.890 51.080 52.037 -0.113 0.000 0.712 25 A CB 1.214 20.121 19.000 -0.156 0.000 1.303 25 A HN 0.767 nan 8.150 nan 0.000 0.418 26 N N -0.397 118.267 118.700 -0.061 0.000 2.312 26 N HA 0.651 5.391 4.740 -0.001 0.000 0.296 26 N C -3.043 172.446 175.510 -0.036 0.000 1.193 26 N CA -1.643 51.387 53.050 -0.033 0.000 0.773 26 N CB 2.301 40.773 38.487 -0.026 0.000 1.435 26 N HN 0.330 nan 8.380 nan 0.000 0.484 27 P HA 0.069 nan 4.420 nan 0.000 0.262 27 P C 0.501 177.786 177.300 -0.025 0.000 1.182 27 P CA 0.950 64.044 63.100 -0.010 0.000 0.761 27 P CB 0.405 32.111 31.700 0.009 0.000 0.795 28 G N 1.900 110.679 108.800 -0.036 0.000 2.213 28 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.236 28 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.236 28 G C 0.070 174.932 174.900 -0.063 0.000 0.991 28 G CA -0.315 44.759 45.100 -0.043 0.000 0.629 28 G HN 0.485 nan 8.290 nan 0.000 0.517 29 D N 1.343 121.697 120.400 -0.077 0.000 2.358 29 D HA 0.550 5.189 4.640 -0.001 0.000 0.244 29 D C 1.003 177.229 176.300 -0.124 0.000 1.163 29 D CA 1.134 55.077 54.000 -0.096 0.000 0.945 29 D CB 1.161 41.899 40.800 -0.104 0.000 1.152 29 D HN 0.494 nan 8.370 nan 0.000 0.451 30 T N -2.687 111.788 114.554 -0.132 0.000 2.885 30 T HA 0.642 4.991 4.350 -0.001 0.000 0.285 30 T C -0.464 174.121 174.700 -0.191 0.000 1.019 30 T CA -0.873 61.132 62.100 -0.159 0.000 1.010 30 T CB 1.261 70.042 68.868 -0.144 0.000 1.022 30 T HN 0.021 nan 8.240 nan 0.000 0.466 31 V N 2.447 122.223 119.914 -0.231 0.000 2.407 31 V HA 0.476 4.595 4.120 -0.001 0.000 0.291 31 V C 0.027 175.917 176.094 -0.340 0.000 1.018 31 V CA -0.738 61.359 62.300 -0.337 0.000 0.842 31 V CB 1.619 33.201 31.823 -0.402 0.000 0.996 31 V HN 1.132 nan 8.190 nan 0.000 0.426 32 T N 5.822 120.179 114.554 -0.329 0.000 2.743 32 T HA 0.575 4.924 4.350 -0.001 0.000 0.292 32 T C -0.531 174.050 174.700 -0.199 0.000 0.972 32 T CA 0.008 62.001 62.100 -0.177 0.000 0.967 32 T CB 0.187 69.001 68.868 -0.090 0.000 0.926 32 T HN 0.303 nan 8.240 nan 0.000 0.459 33 F N 3.386 123.408 119.950 0.120 0.000 2.391 33 F HA 0.501 5.028 4.527 -0.001 0.000 0.359 33 F C 0.417 176.319 175.800 0.169 0.000 1.122 33 F CA -1.000 57.125 58.000 0.207 0.000 1.120 33 F CB 0.597 39.782 39.000 0.308 0.000 1.142 33 F HN 0.371 nan 8.300 nan 0.000 0.483 34 I N 6.381 127.118 120.570 0.278 0.000 2.354 34 I HA 0.264 4.433 4.170 -0.001 0.000 0.286 34 I C -2.215 173.952 176.117 0.082 0.000 1.007 34 I CA -2.163 59.213 61.300 0.128 0.000 1.167 34 I CB 1.758 39.754 38.000 -0.006 0.000 1.320 34 I HN 0.300 nan 8.210 nan 0.000 0.458 35 P HA 0.075 nan 4.420 nan 0.000 0.260 35 P C 0.864 178.186 177.300 0.036 0.000 1.651 35 P CA -0.001 63.156 63.100 0.095 0.000 1.139 35 P CB 1.094 32.874 31.700 0.135 0.000 1.756 36 V N 2.067 121.964 119.914 -0.029 0.000 2.407 36 V HA -0.118 4.001 4.120 -0.001 0.000 0.248 36 V C 1.025 177.123 176.094 0.006 0.000 1.055 36 V CA 1.827 64.083 62.300 -0.072 0.000 1.049 36 V CB -0.499 31.230 31.823 -0.158 0.000 0.662 36 V HN 0.441 nan 8.190 nan 0.000 0.455 37 D N -0.735 119.712 120.400 0.078 0.000 2.228 37 D HA 0.445 5.084 4.640 -0.001 0.000 0.247 37 D C -0.264 176.115 176.300 0.132 0.000 0.995 37 D CA -0.533 53.535 54.000 0.113 0.000 0.903 37 D CB 1.604 42.506 40.800 0.169 0.000 1.205 37 D HN 0.148 nan 8.370 nan 0.000 0.459 38 K N -0.627 119.784 120.400 0.018 0.000 2.090 38 K HA 0.598 4.918 4.320 -0.001 0.000 0.250 38 K C 0.999 177.462 176.600 -0.228 0.000 1.004 38 K CA -0.490 55.771 56.287 -0.044 0.000 0.919 38 K CB 0.840 33.319 32.500 -0.036 0.000 1.045 38 K HN 0.570 nan 8.250 nan 0.000 0.471 39 G N 0.412 109.089 108.800 -0.205 0.000 2.159 39 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.227 39 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.227 39 G C -0.499 174.217 174.900 -0.306 0.000 0.986 39 G CA -0.413 44.533 45.100 -0.257 0.000 0.651 39 G HN 0.554 nan 8.290 nan 0.000 0.523 40 H N 0.432 119.537 119.070 0.058 0.000 2.621 40 H HA 0.707 5.262 4.556 -0.001 0.000 0.360 40 H C 0.372 175.709 175.328 0.015 0.000 1.163 40 H CA 0.081 56.152 56.048 0.038 0.000 1.194 40 H CB 2.038 31.779 29.762 -0.034 0.000 1.649 40 H HN 0.514 nan 8.280 nan 0.000 0.532 41 N N -0.094 118.691 118.700 0.142 0.000 3.316 41 N HA 0.383 5.123 4.740 -0.001 0.000 0.300 41 N C -1.619 173.944 175.510 0.090 0.000 1.567 41 N CA -0.682 52.409 53.050 0.068 0.000 0.821 41 N CB 2.008 40.494 38.487 -0.001 0.000 1.748 41 N HN 0.361 nan 8.380 nan 0.000 0.603 42 V N -0.948 118.943 119.914 -0.038 0.000 2.760 42 V HA 0.626 4.746 4.120 -0.001 0.000 0.309 42 V C -1.443 174.555 176.094 -0.161 0.000 1.077 42 V CA -0.388 61.847 62.300 -0.109 0.000 0.910 42 V CB 1.526 33.027 31.823 -0.538 0.000 1.008 42 V HN 0.886 nan 8.190 nan 0.000 0.424 43 E N 3.472 123.573 120.200 -0.164 0.000 2.321 43 E HA 0.513 4.863 4.350 -0.001 0.000 0.278 43 E C -0.837 175.487 176.600 -0.459 0.000 0.902 43 E CA -0.515 55.712 56.400 -0.289 0.000 0.758 43 E CB 2.240 31.801 29.700 -0.231 0.000 1.213 43 E HN 0.878 nan 8.360 nan 0.000 0.426 44 S N 3.740 118.915 115.700 -0.874 0.000 2.564 44 S HA 0.344 4.813 4.470 -0.001 0.000 0.278 44 S C 0.397 174.729 174.600 -0.446 0.000 1.333 44 S CA -0.551 57.162 58.200 -0.811 0.000 1.048 44 S CB 0.384 62.908 63.200 -1.127 0.000 0.900 44 S HN 0.426 nan 8.310 nan 0.000 0.505 45 I N 2.121 122.500 120.570 -0.319 0.000 2.395 45 I HA 0.229 4.398 4.170 -0.001 0.000 0.289 45 I C 0.827 176.825 176.117 -0.198 0.000 1.023 45 I CA -0.541 60.598 61.300 -0.269 0.000 1.350 45 I CB 0.847 38.706 38.000 -0.235 0.000 1.409 45 I HN 0.659 nan 8.210 nan 0.000 0.507 46 K N 5.571 125.868 120.400 -0.172 0.000 2.484 46 K HA -0.066 4.253 4.320 -0.001 0.000 0.280 46 K C -0.010 176.536 176.600 -0.091 0.000 1.013 46 K CA 0.512 56.725 56.287 -0.123 0.000 1.029 46 K CB 0.225 32.666 32.500 -0.099 0.000 0.902 46 K HN 0.637 nan 8.250 nan 0.000 0.481 47 D N 2.340 122.689 120.400 -0.085 0.000 3.046 47 D HA -0.215 4.425 4.640 -0.001 0.000 0.210 47 D C 0.015 176.274 176.300 -0.068 0.000 1.124 47 D CA 1.374 55.334 54.000 -0.067 0.000 0.986 47 D CB -0.655 40.118 40.800 -0.046 0.000 1.118 47 D HN 0.626 nan 8.370 nan 0.000 0.416 48 M N 0.374 119.924 119.600 -0.085 0.000 2.685 48 M HA 0.287 4.766 4.480 -0.001 0.000 0.355 48 M C 0.571 176.808 176.300 -0.107 0.000 1.197 48 M CA -0.053 55.205 55.300 -0.070 0.000 0.947 48 M CB 0.482 33.060 32.600 -0.037 0.000 1.346 48 M HN 0.100 nan 8.290 nan 0.000 0.516 49 I N -3.151 117.316 120.570 -0.172 0.000 2.828 49 I HA 0.743 4.912 4.170 -0.001 0.000 0.302 49 I C -2.837 173.073 176.117 -0.345 0.000 1.101 49 I CA -2.563 58.532 61.300 -0.342 0.000 1.031 49 I CB 1.774 39.623 38.000 -0.251 0.000 1.231 49 I HN -0.162 nan 8.210 nan 0.000 0.427 50 P HA 0.029 nan 4.420 nan 0.000 0.268 50 P C -0.830 176.366 177.300 -0.173 0.000 1.208 50 P CA 0.022 62.938 63.100 -0.307 0.000 0.777 50 P CB 0.394 31.900 31.700 -0.323 0.000 0.875 51 E N 1.118 121.257 120.200 -0.102 0.000 2.324 51 E HA 0.226 4.576 4.350 -0.001 0.000 0.271 51 E C 1.246 177.823 176.600 -0.039 0.000 1.028 51 E CA 0.977 57.342 56.400 -0.059 0.000 0.890 51 E CB 0.112 29.788 29.700 -0.041 0.000 1.004 51 E HN 0.806 nan 8.360 nan 0.000 0.431 52 G N 2.485 111.271 108.800 -0.024 0.000 2.194 52 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.236 52 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.236 52 G C 0.416 175.333 174.900 0.027 0.000 0.987 52 G CA -0.000 45.101 45.100 0.003 0.000 0.635 52 G HN 0.760 nan 8.290 nan 0.000 0.520 53 A N 0.325 123.157 122.820 0.019 0.000 2.351 53 A HA 0.669 4.988 4.320 -0.001 0.000 0.257 53 A C 0.478 178.129 177.584 0.113 0.000 1.087 53 A CA 0.510 52.605 52.037 0.097 0.000 0.798 53 A CB 0.262 19.321 19.000 0.097 0.000 1.033 53 A HN 1.143 nan 8.150 nan 0.000 0.488 54 E N 1.583 121.895 120.200 0.186 0.000 2.289 54 E HA 0.393 4.743 4.350 -0.001 0.000 0.278 54 E C -0.537 176.217 176.600 0.257 0.000 1.032 54 E CA -0.391 56.121 56.400 0.188 0.000 0.854 54 E CB 0.659 30.480 29.700 0.202 0.000 1.046 54 E HN 0.433 nan 8.360 nan 0.000 0.409 55 K N 2.309 122.785 120.400 0.126 0.000 2.295 55 K HA 0.338 4.657 4.320 -0.001 0.000 0.270 55 K C -0.695 175.977 176.600 0.120 0.000 1.011 55 K CA -0.333 55.953 56.287 -0.002 0.000 0.953 55 K CB 0.307 32.762 32.500 -0.074 0.000 0.956 55 K HN 0.605 nan 8.250 nan 0.000 0.477 56 F N -0.725 119.230 119.950 0.009 0.000 2.645 56 F HA 0.599 5.126 4.527 -0.001 0.000 0.310 56 F C -1.131 174.591 175.800 -0.129 0.000 1.102 56 F CA -1.199 56.793 58.000 -0.014 0.000 0.952 56 F CB 1.511 40.562 39.000 0.086 0.000 1.326 56 F HN 0.243 nan 8.300 nan 0.000 0.456 57 K N 2.017 122.415 120.400 -0.003 0.000 2.616 57 K HA 0.443 4.762 4.320 -0.001 0.000 0.255 57 K C -1.267 175.164 176.600 -0.281 0.000 0.995 57 K CA -0.363 55.825 56.287 -0.164 0.000 0.860 57 K CB 1.946 34.371 32.500 -0.126 0.000 1.264 57 K HN 1.077 nan 8.250 nan 0.000 0.451 58 S N 2.555 117.986 115.700 -0.447 0.000 2.707 58 S HA 0.477 4.947 4.470 -0.001 0.000 0.276 58 S C -0.324 174.185 174.600 -0.152 0.000 1.179 58 S CA -0.785 57.148 58.200 -0.446 0.000 0.992 58 S CB 1.098 63.926 63.200 -0.619 0.000 1.030 58 S HN 0.529 nan 8.310 nan 0.000 0.554 59 K N 0.732 121.103 120.400 -0.050 0.000 2.174 59 K HA 0.409 4.729 4.320 -0.001 0.000 0.275 59 K C -0.385 176.218 176.600 0.005 0.000 1.015 59 K CA -0.488 55.793 56.287 -0.010 0.000 0.933 59 K CB 0.524 33.036 32.500 0.021 0.000 1.025 59 K HN 0.531 nan 8.250 nan 0.000 0.463 60 I N 3.527 124.096 120.570 -0.002 0.000 2.752 60 I HA -0.221 3.949 4.170 -0.001 0.000 0.289 60 I C 0.340 176.471 176.117 0.023 0.000 1.197 60 I CA 0.656 61.960 61.300 0.006 0.000 1.432 60 I CB -0.096 37.894 38.000 -0.018 0.000 1.359 60 I HN 0.793 nan 8.210 nan 0.000 0.571 61 N N 2.499 121.225 118.700 0.043 0.000 2.965 61 N HA -0.194 4.545 4.740 -0.001 0.000 0.232 61 N C 0.034 175.584 175.510 0.067 0.000 0.913 61 N CA 1.263 54.343 53.050 0.050 0.000 0.981 61 N CB -1.113 37.388 38.487 0.023 0.000 1.077 61 N HN 0.878 nan 8.380 nan 0.000 0.589 62 E N 0.577 120.828 120.200 0.085 0.000 2.277 62 E HA 0.465 4.814 4.350 -0.001 0.000 0.274 62 E C -0.471 176.227 176.600 0.163 0.000 1.022 62 E CA -0.715 55.750 56.400 0.110 0.000 0.853 62 E CB 0.700 30.472 29.700 0.121 0.000 1.086 62 E HN -0.002 nan 8.360 nan 0.000 0.397 63 N N 1.695 120.486 118.700 0.151 0.000 2.475 63 N HA 0.113 4.852 4.740 -0.001 0.000 0.267 63 N C -1.786 173.874 175.510 0.251 0.000 1.169 63 N CA -0.018 53.136 53.050 0.173 0.000 0.947 63 N CB 0.303 38.851 38.487 0.102 0.000 1.061 63 N HN 0.450 nan 8.380 nan 0.000 0.466 64 Y N 2.325 122.724 120.300 0.166 0.000 2.376 64 Y HA 0.504 5.054 4.550 -0.001 0.000 0.340 64 Y C -1.066 174.935 175.900 0.169 0.000 0.965 64 Y CA -0.926 57.267 58.100 0.155 0.000 1.078 64 Y CB 1.077 39.636 38.460 0.164 0.000 1.193 64 Y HN 0.210 nan 8.280 nan 0.000 0.452 65 V N 8.009 127.586 119.914 -0.562 0.000 2.334 65 V HA 0.302 4.422 4.120 -0.001 0.000 0.281 65 V C -0.737 174.971 176.094 -0.644 0.000 1.016 65 V CA -0.757 61.302 62.300 -0.402 0.000 0.832 65 V CB 1.056 32.732 31.823 -0.246 0.000 0.999 65 V HN 0.640 nan 8.190 nan 0.000 0.439 66 L N 5.494 126.474 121.223 -0.405 0.000 2.275 66 L HA 0.629 4.968 4.340 -0.001 0.000 0.288 66 L C 0.365 177.070 176.870 -0.275 0.000 1.046 66 L CA 0.712 55.331 54.840 -0.369 0.000 0.805 66 L CB 1.641 43.560 42.059 -0.233 0.000 1.193 66 L HN 0.668 nan 8.230 nan 0.000 0.426 67 T N 5.065 119.474 114.554 -0.240 0.000 2.767 67 T HA 0.507 4.856 4.350 -0.001 0.000 0.288 67 T C -0.378 174.224 174.700 -0.163 0.000 0.963 67 T CA -0.423 61.576 62.100 -0.169 0.000 1.019 67 T CB 1.033 69.831 68.868 -0.117 0.000 0.923 67 T HN 0.545 nan 8.240 nan 0.000 0.468 68 V N 1.925 121.740 119.914 -0.163 0.000 2.370 68 V HA 0.571 4.691 4.120 -0.001 0.000 0.279 68 V C 0.388 176.450 176.094 -0.053 0.000 1.029 68 V CA -0.427 61.775 62.300 -0.163 0.000 0.870 68 V CB 1.023 32.669 31.823 -0.295 0.000 0.984 68 V HN 0.851 nan 8.190 nan 0.000 0.451 69 T N 2.510 117.082 114.554 0.030 0.000 3.156 69 T HA 0.133 4.483 4.350 -0.001 0.000 0.236 69 T C 0.615 175.373 174.700 0.098 0.000 0.978 69 T CA 0.218 62.350 62.100 0.054 0.000 1.240 69 T CB -0.001 68.899 68.868 0.054 0.000 0.951 69 T HN 0.719 nan 8.240 nan 0.000 0.420 70 Q N 2.788 122.689 119.800 0.168 0.000 2.289 70 Q HA 0.245 4.584 4.340 -0.001 0.000 0.273 70 Q C -2.482 173.645 176.000 0.211 0.000 1.029 70 Q CA -1.697 54.202 55.803 0.161 0.000 0.896 70 Q CB 0.093 28.911 28.738 0.134 0.000 1.182 70 Q HN 0.281 nan 8.270 nan 0.000 0.385 71 P HA 0.317 nan 4.420 nan 0.000 0.270 71 P C 0.111 177.480 177.300 0.115 0.000 1.223 71 P CA 0.258 63.431 63.100 0.120 0.000 0.785 71 P CB 0.690 32.430 31.700 0.066 0.000 0.923 72 G N -0.458 108.420 108.800 0.129 0.000 2.343 72 G HA2 0.383 4.342 3.960 -0.001 0.000 0.465 72 G HA3 0.383 4.342 3.960 -0.001 0.000 0.465 72 G C -1.561 173.435 174.900 0.160 0.000 1.282 72 G CA -0.296 44.847 45.100 0.071 0.000 0.996 72 G HN 0.551 nan 8.290 nan 0.000 0.521 73 A N -0.682 122.185 122.820 0.078 0.000 2.312 73 A HA 0.863 5.182 4.320 -0.001 0.000 0.326 73 A C -1.265 176.376 177.584 0.095 0.000 1.172 73 A CA -0.404 51.728 52.037 0.158 0.000 0.821 73 A CB 0.834 19.900 19.000 0.110 0.000 1.166 73 A HN 1.332 nan 8.150 nan 0.000 0.493 74 Y N 0.883 121.212 120.300 0.048 0.000 2.346 74 Y HA 0.518 5.067 4.550 -0.001 0.000 0.332 74 Y C -0.534 175.389 175.900 0.039 0.000 0.985 74 Y CA -0.917 57.217 58.100 0.057 0.000 1.112 74 Y CB 1.861 40.392 38.460 0.118 0.000 1.170 74 Y HN 0.553 nan 8.280 nan 0.000 0.447 75 L N 5.621 126.926 121.223 0.136 0.000 2.280 75 L HA 0.750 5.090 4.340 -0.001 0.000 0.287 75 L C -0.504 176.373 176.870 0.012 0.000 1.023 75 L CA -0.719 54.168 54.840 0.078 0.000 0.819 75 L CB 0.849 42.947 42.059 0.065 0.000 1.212 75 L HN 0.483 nan 8.230 nan 0.000 0.420 76 V N 2.563 122.464 119.914 -0.021 0.000 2.850 76 V HA 0.816 4.935 4.120 -0.001 0.000 0.315 76 V C -0.521 175.498 176.094 -0.125 0.000 1.064 76 V CA -0.701 61.526 62.300 -0.121 0.000 0.979 76 V CB 1.621 33.369 31.823 -0.125 0.000 1.039 76 V HN 0.858 nan 8.190 nan 0.000 0.452 77 K N 1.829 122.165 120.400 -0.106 0.000 2.466 77 K HA 0.737 5.056 4.320 -0.001 0.000 0.260 77 K C -1.176 175.567 176.600 0.239 0.000 1.011 77 K CA -0.657 55.692 56.287 0.102 0.000 0.871 77 K CB 1.777 34.190 32.500 -0.145 0.000 1.404 77 K HN 0.816 nan 8.250 nan 0.000 0.450 78 C N 2.001 121.539 119.300 0.396 0.000 2.307 78 C HA 0.307 4.767 4.460 -0.001 0.000 0.340 78 C C 1.465 176.546 174.990 0.152 0.000 1.275 78 C CA -0.086 59.101 59.018 0.282 0.000 1.811 78 C CB -0.083 27.815 27.740 0.263 0.000 2.372 78 C HN 0.905 nan 8.230 nan 0.000 0.531 79 T N 6.418 120.998 114.554 0.044 0.000 2.622 79 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 79 T C -0.667 174.020 174.700 -0.022 0.000 1.047 79 T CA 2.367 64.457 62.100 -0.016 0.000 1.159 79 T CB -1.151 67.682 68.868 -0.058 0.000 0.863 79 T HN 0.744 nan 8.240 nan 0.000 0.422 80 P HA -0.101 nan 4.420 nan 0.000 0.215 80 P C 0.604 177.690 177.300 -0.356 0.000 1.157 80 P CA 1.553 64.460 63.100 -0.322 0.000 0.868 80 P CB -0.260 31.085 31.700 -0.592 0.000 0.788 81 H N -3.386 115.755 119.070 0.118 0.000 2.505 81 H HA 0.106 4.662 4.556 -0.001 0.000 0.289 81 H C 1.440 176.873 175.328 0.175 0.000 1.052 81 H CA -0.408 55.715 56.048 0.126 0.000 1.156 81 H CB -0.567 29.270 29.762 0.125 0.000 1.507 81 H HN 0.032 nan 8.280 nan 0.000 0.548 82 Y N 2.007 122.374 120.300 0.111 0.000 2.114 82 Y HA -0.317 4.233 4.550 -0.001 0.000 0.282 82 Y C 2.352 178.305 175.900 0.088 0.000 1.165 82 Y CA 1.572 59.733 58.100 0.101 0.000 1.148 82 Y CB -0.584 37.909 38.460 0.055 0.000 0.972 82 Y HN 0.285 nan 8.280 nan 0.000 0.504 83 A N -0.058 122.745 122.820 -0.028 0.000 2.125 83 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 83 A C 2.059 179.605 177.584 -0.064 0.000 1.156 83 A CA 1.734 53.694 52.037 -0.128 0.000 0.671 83 A CB -0.833 18.148 19.000 -0.031 0.000 0.794 83 A HN 0.600 nan 8.150 nan 0.000 0.459 84 M N -1.497 118.120 119.600 0.028 0.000 2.495 84 M HA 0.231 4.710 4.480 -0.001 0.000 0.237 84 M C 1.214 177.534 176.300 0.033 0.000 1.131 84 M CA 0.714 56.042 55.300 0.046 0.000 1.032 84 M CB 0.335 32.995 32.600 0.102 0.000 1.513 84 M HN 0.560 nan 8.290 nan 0.000 0.488 85 G N 1.742 110.549 108.800 0.012 0.000 2.131 85 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.223 85 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.223 85 G C 0.068 175.051 174.900 0.138 0.000 0.990 85 G CA -0.273 44.848 45.100 0.035 0.000 0.671 85 G HN 0.487 nan 8.290 nan 0.000 0.521 86 M N 1.205 120.929 119.600 0.208 0.000 2.618 86 M HA 0.572 5.052 4.480 -0.001 0.000 0.322 86 M C 0.337 176.942 176.300 0.508 0.000 1.471 86 M CA -0.201 55.276 55.300 0.296 0.000 1.450 86 M CB -0.415 32.318 32.600 0.222 0.000 1.444 86 M HN 0.431 nan 8.290 nan 0.000 0.471 87 I N 1.492 122.354 120.570 0.487 0.000 3.074 87 I HA 1.039 5.209 4.170 -0.001 0.000 0.310 87 I C -1.320 174.913 176.117 0.193 0.000 1.153 87 I CA -0.833 60.677 61.300 0.350 0.000 0.993 87 I CB 2.222 40.385 38.000 0.272 0.000 1.237 87 I HN 0.431 nan 8.210 nan 0.000 0.443 88 A N 2.804 125.570 122.820 -0.090 0.000 2.515 88 A HA 0.853 5.173 4.320 -0.001 0.000 0.298 88 A C -1.869 175.713 177.584 -0.003 0.000 1.059 88 A CA -0.568 51.411 52.037 -0.098 0.000 0.698 88 A CB 1.721 20.536 19.000 -0.309 0.000 1.289 88 A HN 0.911 nan 8.150 nan 0.000 0.404 89 L N 2.326 123.589 121.223 0.068 0.000 2.305 89 L HA 0.732 5.071 4.340 -0.001 0.000 0.284 89 L C -1.174 175.691 176.870 -0.007 0.000 1.013 89 L CA -0.237 54.665 54.840 0.105 0.000 0.819 89 L CB 0.887 43.083 42.059 0.228 0.000 1.227 89 L HN 0.561 nan 8.230 nan 0.000 0.417 90 I N 5.265 125.846 120.570 0.019 0.000 2.339 90 I HA 0.605 4.775 4.170 -0.001 0.000 0.290 90 I C -0.015 176.097 176.117 -0.009 0.000 0.994 90 I CA -0.522 60.725 61.300 -0.089 0.000 1.191 90 I CB 1.734 39.654 38.000 -0.133 0.000 1.343 90 I HN 0.760 nan 8.210 nan 0.000 0.458 91 A N 6.910 129.647 122.820 -0.137 0.000 2.267 91 A HA 0.670 4.989 4.320 -0.001 0.000 0.315 91 A C -0.580 177.001 177.584 -0.004 0.000 1.297 91 A CA -0.478 51.559 52.037 -0.000 0.000 0.865 91 A CB 0.698 19.718 19.000 0.034 0.000 1.165 91 A HN 0.463 nan 8.150 nan 0.000 0.513 92 V N 3.074 123.041 119.914 0.088 0.000 2.350 92 V HA 0.690 4.809 4.120 -0.001 0.000 0.276 92 V C 0.976 177.112 176.094 0.070 0.000 1.028 92 V CA 0.809 63.147 62.300 0.064 0.000 0.860 92 V CB 0.086 31.976 31.823 0.111 0.000 0.990 92 V HN 1.906 nan 8.190 nan 0.000 0.453 93 G N 4.845 113.667 108.800 0.037 0.000 2.782 93 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.228 93 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.228 93 G C -0.728 174.200 174.900 0.046 0.000 1.372 93 G CA -0.463 44.659 45.100 0.037 0.000 0.862 93 G HN 0.661 nan 8.290 nan 0.000 0.547 94 D N -0.029 120.395 120.400 0.041 0.000 2.283 94 D HA 0.459 5.099 4.640 -0.001 0.000 0.248 94 D C 0.958 177.286 176.300 0.047 0.000 1.072 94 D CA 0.679 54.706 54.000 0.045 0.000 0.929 94 D CB 1.323 42.144 40.800 0.034 0.000 1.182 94 D HN 0.990 nan 8.370 nan 0.000 0.433 95 S N 1.126 116.857 115.700 0.051 0.000 3.405 95 S HA -0.116 4.354 4.470 -0.001 0.000 0.373 95 S C -2.289 172.339 174.600 0.046 0.000 0.939 95 S CA -0.809 57.418 58.200 0.045 0.000 1.295 95 S CB -0.901 62.318 63.200 0.032 0.000 0.919 95 S HN 0.316 nan 8.310 nan 0.000 0.535 96 P HA 0.144 nan 4.420 nan 0.000 0.260 96 P C 0.755 178.078 177.300 0.038 0.000 1.185 96 P CA 0.570 63.704 63.100 0.057 0.000 0.763 96 P CB 0.476 32.225 31.700 0.082 0.000 0.776 97 A N 4.382 127.217 122.820 0.024 0.000 2.070 97 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 97 A C 1.531 179.119 177.584 0.007 0.000 1.159 97 A CA 1.407 53.452 52.037 0.013 0.000 0.656 97 A CB -0.733 18.271 19.000 0.007 0.000 0.800 97 A HN 0.667 nan 8.150 nan 0.000 0.453 98 N N -0.340 118.361 118.700 0.002 0.000 2.230 98 N HA 0.048 4.787 4.740 -0.001 0.000 0.202 98 N C 1.061 176.577 175.510 0.009 0.000 1.119 98 N CA 0.294 53.340 53.050 -0.006 0.000 0.851 98 N CB -0.221 38.245 38.487 -0.035 0.000 0.990 98 N HN 0.293 nan 8.380 nan 0.000 0.497 99 L N 1.401 122.641 121.223 0.027 0.000 2.017 99 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 99 L C 1.351 178.241 176.870 0.034 0.000 1.073 99 L CA 1.964 56.830 54.840 0.044 0.000 0.745 99 L CB -0.604 41.492 42.059 0.062 0.000 0.894 99 L HN -0.024 nan 8.230 nan 0.000 0.432 100 D N -0.853 119.561 120.400 0.024 0.000 2.144 100 D HA -0.218 4.421 4.640 -0.001 0.000 0.199 100 D C 2.004 178.313 176.300 0.016 0.000 0.984 100 D CA 1.155 55.166 54.000 0.019 0.000 0.834 100 D CB -0.148 40.660 40.800 0.014 0.000 0.955 100 D HN 0.528 nan 8.370 nan 0.000 0.465 101 Q N 0.945 120.752 119.800 0.011 0.000 2.050 101 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 101 Q C 2.397 178.404 176.000 0.012 0.000 0.980 101 Q CA 0.931 56.739 55.803 0.007 0.000 0.840 101 Q CB -0.322 28.415 28.738 -0.002 0.000 0.898 101 Q HN 0.330 nan 8.270 nan 0.000 0.424 102 I N 0.389 120.968 120.570 0.016 0.000 2.226 102 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 102 I C 2.465 178.604 176.117 0.036 0.000 1.100 102 I CA 0.864 62.179 61.300 0.026 0.000 1.374 102 I CB -0.230 37.791 38.000 0.035 0.000 1.057 102 I HN 0.018 nan 8.210 nan 0.000 0.413 103 V N -0.153 119.782 119.914 0.035 0.000 2.407 103 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 103 V C 2.420 178.530 176.094 0.027 0.000 1.055 103 V CA 2.126 64.446 62.300 0.034 0.000 1.049 103 V CB -0.490 31.350 31.823 0.029 0.000 0.662 103 V HN 0.366 nan 8.190 nan 0.000 0.455 104 S N -0.678 115.035 115.700 0.021 0.000 2.436 104 S HA 0.209 4.678 4.470 -0.001 0.000 0.228 104 S C 1.173 175.784 174.600 0.019 0.000 1.014 104 S CA 0.475 58.685 58.200 0.017 0.000 0.950 104 S CB -0.253 62.954 63.200 0.012 0.000 0.784 104 S HN 0.612 nan 8.310 nan 0.000 0.504 105 A N 1.911 124.744 122.820 0.023 0.000 2.507 105 A HA 0.237 4.556 4.320 -0.001 0.000 0.235 105 A C 0.307 177.910 177.584 0.032 0.000 1.070 105 A CA -0.075 51.977 52.037 0.025 0.000 0.768 105 A CB -0.014 19.002 19.000 0.027 0.000 1.011 105 A HN 0.353 nan 8.150 nan 0.000 0.502 106 K N 1.149 121.568 120.400 0.031 0.000 2.412 106 K HA 0.294 4.614 4.320 -0.001 0.000 0.281 106 K C -0.114 176.521 176.600 0.058 0.000 1.027 106 K CA 0.376 56.683 56.287 0.034 0.000 0.989 106 K CB 0.132 32.649 32.500 0.027 0.000 0.935 106 K HN 0.759 nan 8.250 nan 0.000 0.475 107 K N 2.742 123.170 120.400 0.047 0.000 2.642 107 K HA 0.386 4.706 4.320 -0.001 0.000 0.290 107 K C -2.965 173.620 176.600 -0.025 0.000 1.006 107 K CA -1.873 54.446 56.287 0.052 0.000 0.869 107 K CB 0.422 32.980 32.500 0.098 0.000 1.499 107 K HN 0.246 nan 8.250 nan 0.000 0.403 108 P HA -0.008 nan 4.420 nan 0.000 0.266 108 P C 0.151 177.396 177.300 -0.091 0.000 1.193 108 P CA -0.255 62.764 63.100 -0.136 0.000 0.770 108 P CB 0.819 32.360 31.700 -0.265 0.000 0.836 109 K N 2.364 122.728 120.400 -0.060 0.000 2.063 109 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 109 K C 1.681 178.260 176.600 -0.035 0.000 1.048 109 K CA 1.313 57.579 56.287 -0.036 0.000 0.928 109 K CB -0.441 32.044 32.500 -0.025 0.000 0.713 109 K HN 0.328 nan 8.250 nan 0.000 0.442 110 I N 0.611 121.151 120.570 -0.050 0.000 2.226 110 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 110 I C 1.713 177.810 176.117 -0.033 0.000 1.100 110 I CA 1.170 62.448 61.300 -0.037 0.000 1.374 110 I CB -0.305 37.671 38.000 -0.039 0.000 1.057 110 I HN 0.028 nan 8.210 nan 0.000 0.413 111 V N 0.653 120.522 119.914 -0.075 0.000 2.295 111 V HA -0.317 3.803 4.120 -0.001 0.000 0.246 111 V C 2.571 178.669 176.094 0.006 0.000 1.049 111 V CA 2.133 64.404 62.300 -0.048 0.000 1.024 111 V CB -0.944 30.787 31.823 -0.154 0.000 0.648 111 V HN 0.519 nan 8.190 nan 0.000 0.447 112 Q N 0.512 120.308 119.800 -0.008 0.000 2.061 112 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 112 Q C 2.098 178.108 176.000 0.016 0.000 0.984 112 Q CA 2.375 58.185 55.803 0.012 0.000 0.846 112 Q CB -0.354 28.387 28.738 0.004 0.000 0.902 112 Q HN 0.695 nan 8.270 nan 0.000 0.421 113 E N -0.678 119.526 120.200 0.007 0.000 2.077 113 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 113 E C 2.138 178.751 176.600 0.021 0.000 0.989 113 E CA 1.058 57.464 56.400 0.011 0.000 0.800 113 E CB -0.008 29.695 29.700 0.005 0.000 0.746 113 E HN 0.283 nan 8.360 nan 0.000 0.452 114 R N 0.080 120.599 120.500 0.031 0.000 2.092 114 R HA -0.123 4.216 4.340 -0.001 0.000 0.231 114 R C 2.441 178.777 176.300 0.059 0.000 1.119 114 R CA 0.744 56.873 56.100 0.050 0.000 0.970 114 R CB -0.349 29.992 30.300 0.069 0.000 0.864 114 R HN 0.150 nan 8.270 nan 0.000 0.440 115 L N 1.771 123.031 121.223 0.063 0.000 2.012 115 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 115 L C 1.780 178.676 176.870 0.044 0.000 1.073 115 L CA 1.856 56.738 54.840 0.070 0.000 0.748 115 L CB -0.394 41.709 42.059 0.074 0.000 0.891 115 L HN 0.103 nan 8.230 nan 0.000 0.431 116 E N -0.698 119.519 120.200 0.029 0.000 2.110 116 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 116 E C 2.190 178.790 176.600 0.000 0.000 0.988 116 E CA 1.440 57.847 56.400 0.012 0.000 0.804 116 E CB -0.067 29.639 29.700 0.009 0.000 0.745 116 E HN 0.450 nan 8.360 nan 0.000 0.458 117 K N 0.471 120.876 120.400 0.008 0.000 2.062 117 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 117 K C 2.258 178.852 176.600 -0.010 0.000 1.051 117 K CA 1.125 57.412 56.287 0.000 0.000 0.941 117 K CB 0.058 32.565 32.500 0.012 0.000 0.719 117 K HN 0.107 nan 8.250 nan 0.000 0.440 118 V N -0.447 119.474 119.914 0.012 0.000 2.332 118 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 118 V C 1.922 177.937 176.094 -0.131 0.000 1.055 118 V CA 1.641 63.945 62.300 0.007 0.000 1.038 118 V CB -0.690 31.201 31.823 0.114 0.000 0.651 118 V HN 0.242 nan 8.190 nan 0.000 0.450 119 I N 0.985 121.491 120.570 -0.107 0.000 2.614 119 I HA 0.100 4.269 4.170 -0.001 0.000 0.258 119 I C 1.494 177.509 176.117 -0.170 0.000 1.189 119 I CA 0.911 62.109 61.300 -0.169 0.000 1.462 119 I CB -0.569 37.396 38.000 -0.058 0.000 1.092 119 I HN 0.526 nan 8.210 nan 0.000 0.442 120 A N 0.000 122.751 122.820 -0.114 0.000 2.254 120 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 120 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 120 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486