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 1pzb_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 -0.061 0.000 0.976 1 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 2 N N 0.321 118.973 118.700 -0.080 0.000 2.314 2 N HA 0.570 5.309 4.740 -0.001 0.000 0.304 2 N C -1.763 173.682 175.510 -0.109 0.000 1.073 2 N CA -0.515 52.476 53.050 -0.099 0.000 0.822 2 N CB 1.449 39.885 38.487 -0.085 0.000 1.280 2 N HN 0.505 nan 8.380 nan 0.000 0.489 3 I N 1.257 121.739 120.570 -0.146 0.000 2.436 3 I HA 0.296 4.465 4.170 -0.001 0.000 0.289 3 I C -0.092 175.909 176.117 -0.193 0.000 1.010 3 I CA -0.630 60.574 61.300 -0.161 0.000 1.098 3 I CB 1.827 39.718 38.000 -0.182 0.000 1.266 3 I HN 0.526 nan 8.210 nan 0.000 0.434 4 E N 6.000 126.113 120.200 -0.145 0.000 2.197 4 E HA 0.638 4.988 4.350 -0.001 0.000 0.281 4 E C -1.593 174.934 176.600 -0.121 0.000 0.995 4 E CA -0.568 55.766 56.400 -0.111 0.000 0.808 4 E CB 1.359 31.043 29.700 -0.027 0.000 1.093 4 E HN 0.418 nan 8.360 nan 0.000 0.394 5 V N 4.911 124.770 119.914 -0.092 0.000 2.540 5 V HA 0.298 4.417 4.120 -0.001 0.000 0.302 5 V C -0.608 175.677 176.094 0.317 0.000 1.035 5 V CA -0.715 61.587 62.300 0.005 0.000 0.873 5 V CB 1.662 33.353 31.823 -0.220 0.000 0.992 5 V HN 0.759 nan 8.190 nan 0.000 0.428 6 H N 4.549 123.667 119.070 0.080 0.000 2.463 6 H HA 0.577 5.133 4.556 -0.001 0.000 0.332 6 H C -0.622 174.721 175.328 0.025 0.000 1.127 6 H CA -0.907 55.176 56.048 0.058 0.000 1.238 6 H CB 1.792 31.561 29.762 0.011 0.000 1.478 6 H HN 0.487 nan 8.280 nan 0.000 0.499 7 M N 4.734 124.347 119.600 0.022 0.000 2.101 7 M HA 0.342 4.821 4.480 -0.001 0.000 0.340 7 M C -1.147 174.877 176.300 -0.461 0.000 1.057 7 M CA -0.301 54.782 55.300 -0.362 0.000 0.984 7 M CB 1.043 33.416 32.600 -0.378 0.000 1.560 7 M HN 0.250 nan 8.290 nan 0.000 0.435 8 L N 1.854 122.781 121.223 -0.493 0.000 2.354 8 L HA 0.521 4.860 4.340 -0.001 0.000 0.264 8 L C 0.807 177.516 176.870 -0.267 0.000 1.008 8 L CA -0.862 53.803 54.840 -0.292 0.000 0.819 8 L CB 1.720 43.716 42.059 -0.106 0.000 1.339 8 L HN 0.542 nan 8.230 nan 0.000 0.420 9 N N 0.339 119.005 118.700 -0.056 0.000 2.216 9 N HA -0.007 4.732 4.740 -0.001 0.000 0.183 9 N C -0.335 175.150 175.510 -0.041 0.000 1.017 9 N CA 1.110 54.156 53.050 -0.008 0.000 0.861 9 N CB 0.058 38.559 38.487 0.023 0.000 0.986 9 N HN 0.418 nan 8.380 nan 0.000 0.428 10 K N -1.436 118.943 120.400 -0.034 0.000 2.523 10 K HA 0.688 5.007 4.320 -0.001 0.000 0.257 10 K C -0.312 176.278 176.600 -0.016 0.000 0.932 10 K CA -0.556 55.719 56.287 -0.021 0.000 0.812 10 K CB 2.591 35.086 32.500 -0.008 0.000 1.326 10 K HN 0.077 nan 8.250 nan 0.000 0.433 11 G N -0.411 108.385 108.800 -0.007 0.000 2.706 11 G HA2 0.534 4.493 3.960 -0.001 0.000 0.307 11 G HA3 0.534 4.493 3.960 -0.001 0.000 0.307 11 G C 0.047 174.953 174.900 0.010 0.000 1.307 11 G CA -0.202 44.900 45.100 0.003 0.000 0.790 11 G HN 0.520 nan 8.290 nan 0.000 0.503 12 A N -0.573 122.255 122.820 0.014 0.000 1.927 12 A HA -0.040 4.279 4.320 -0.001 0.000 0.220 12 A C 1.847 179.441 177.584 0.017 0.000 1.185 12 A CA 2.358 54.404 52.037 0.015 0.000 0.639 12 A CB -0.384 18.626 19.000 0.017 0.000 0.820 12 A HN 0.451 nan 8.150 nan 0.000 0.451 13 E N -0.895 119.320 120.200 0.024 0.000 2.482 13 E HA 0.292 4.641 4.350 -0.001 0.000 0.196 13 E C 1.096 177.710 176.600 0.022 0.000 1.047 13 E CA 0.811 57.227 56.400 0.027 0.000 0.869 13 E CB -0.063 29.663 29.700 0.043 0.000 0.836 13 E HN 0.740 nan 8.360 nan 0.000 0.520 14 G N 0.138 108.947 108.800 0.015 0.000 2.265 14 G HA2 0.119 4.078 3.960 -0.001 0.000 0.246 14 G HA3 0.119 4.078 3.960 -0.001 0.000 0.246 14 G C -0.979 173.921 174.900 0.002 0.000 1.299 14 G CA -0.433 44.673 45.100 0.010 0.000 1.117 14 G HN 0.309 nan 8.290 nan 0.000 0.485 15 A N -0.530 122.290 122.820 -0.000 0.000 2.302 15 A HA 0.722 5.041 4.320 -0.001 0.000 0.285 15 A C 0.982 178.551 177.584 -0.026 0.000 1.105 15 A CA 0.695 52.723 52.037 -0.015 0.000 0.816 15 A CB 0.086 19.080 19.000 -0.009 0.000 1.067 15 A HN 2.008 nan 8.150 nan 0.000 0.489 16 M N -0.192 119.367 119.600 -0.067 0.000 3.655 16 M HA -0.139 4.341 4.480 -0.001 0.000 0.163 16 M C -0.213 176.028 176.300 -0.097 0.000 1.450 16 M CA 0.662 55.893 55.300 -0.114 0.000 0.973 16 M CB -3.040 29.504 32.600 -0.093 0.000 1.310 16 M HN 1.368 nan 8.290 nan 0.000 0.488 17 V N -1.178 118.649 119.914 -0.144 0.000 3.001 17 V HA 0.881 5.000 4.120 -0.001 0.000 0.314 17 V C -0.336 175.670 176.094 -0.147 0.000 1.099 17 V CA -1.118 61.142 62.300 -0.067 0.000 0.989 17 V CB 2.760 34.590 31.823 0.011 0.000 1.040 17 V HN 0.293 nan 8.190 nan 0.000 0.434 18 F N 0.845 120.821 119.950 0.044 0.000 2.408 18 F HA 0.634 5.160 4.527 -0.001 0.000 0.344 18 F C 0.632 176.471 175.800 0.064 0.000 1.112 18 F CA -0.081 57.969 58.000 0.084 0.000 1.096 18 F CB 1.576 40.671 39.000 0.158 0.000 1.129 18 F HN 0.609 nan 8.300 nan 0.000 0.486 19 E N 5.312 125.648 120.200 0.225 0.000 2.220 19 E HA 0.270 4.619 4.350 -0.001 0.000 0.256 19 E C -2.489 174.137 176.600 0.043 0.000 0.881 19 E CA -2.108 54.354 56.400 0.104 0.000 0.766 19 E CB 1.925 31.647 29.700 0.036 0.000 1.187 19 E HN 0.225 nan 8.360 nan 0.000 0.419 20 P HA 0.124 nan 4.420 nan 0.000 0.276 20 P C -0.305 177.073 177.300 0.131 0.000 1.252 20 P CA -0.171 62.968 63.100 0.067 0.000 0.802 20 P CB 1.502 33.220 31.700 0.030 0.000 1.035 21 A N 0.631 123.545 122.820 0.158 0.000 2.303 21 A HA 0.092 4.412 4.320 -0.001 0.000 0.217 21 A C 0.162 177.858 177.584 0.186 0.000 1.205 21 A CA 0.409 52.558 52.037 0.186 0.000 0.875 21 A CB -0.509 18.610 19.000 0.199 0.000 0.910 21 A HN 0.560 nan 8.150 nan 0.000 0.501 22 Y N 0.069 120.393 120.300 0.039 0.000 2.338 22 Y HA 0.635 5.184 4.550 -0.001 0.000 0.328 22 Y C -1.175 174.726 175.900 0.003 0.000 0.965 22 Y CA -1.737 56.378 58.100 0.024 0.000 1.208 22 Y CB 0.799 39.273 38.460 0.023 0.000 1.132 22 Y HN 0.064 nan 8.280 nan 0.000 0.469 23 I N 6.649 126.938 120.570 -0.469 0.000 2.389 23 I HA 0.351 4.520 4.170 -0.001 0.000 0.288 23 I C -0.632 175.144 176.117 -0.567 0.000 0.999 23 I CA -0.905 60.154 61.300 -0.402 0.000 1.129 23 I CB 1.291 39.142 38.000 -0.248 0.000 1.288 23 I HN 0.290 nan 8.210 nan 0.000 0.444 24 K N 5.503 125.651 120.400 -0.421 0.000 2.234 24 K HA 0.859 5.178 4.320 -0.001 0.000 0.277 24 K C -0.968 175.524 176.600 -0.180 0.000 1.038 24 K CA -0.313 55.796 56.287 -0.295 0.000 0.888 24 K CB 1.339 33.753 32.500 -0.143 0.000 1.091 24 K HN 0.740 nan 8.250 nan 0.000 0.467 25 A N 3.998 126.729 122.820 -0.150 0.000 2.530 25 A HA 0.724 5.043 4.320 -0.001 0.000 0.288 25 A C -1.122 176.417 177.584 -0.076 0.000 1.172 25 A CA -0.820 51.145 52.037 -0.121 0.000 0.733 25 A CB 1.073 19.977 19.000 -0.160 0.000 1.320 25 A HN 0.741 nan 8.150 nan 0.000 0.419 26 N N -0.334 118.326 118.700 -0.066 0.000 2.312 26 N HA 0.628 5.367 4.740 -0.001 0.000 0.296 26 N C -3.074 172.412 175.510 -0.040 0.000 1.193 26 N CA -1.581 51.447 53.050 -0.038 0.000 0.773 26 N CB 2.068 40.538 38.487 -0.028 0.000 1.435 26 N HN 0.320 nan 8.380 nan 0.000 0.484 27 P HA 0.056 nan 4.420 nan 0.000 0.261 27 P C 0.627 177.910 177.300 -0.027 0.000 1.183 27 P CA 0.987 64.080 63.100 -0.013 0.000 0.761 27 P CB 0.334 32.039 31.700 0.007 0.000 0.785 28 G N 2.071 110.848 108.800 -0.039 0.000 2.232 28 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.226 28 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.226 28 G C 0.094 174.956 174.900 -0.064 0.000 0.996 28 G CA -0.321 44.752 45.100 -0.045 0.000 0.626 28 G HN 0.481 nan 8.290 nan 0.000 0.509 29 D N 1.442 121.795 120.400 -0.078 0.000 2.360 29 D HA 0.529 5.168 4.640 -0.001 0.000 0.242 29 D C 1.035 177.262 176.300 -0.122 0.000 1.184 29 D CA 1.222 55.165 54.000 -0.096 0.000 0.930 29 D CB 1.081 41.818 40.800 -0.105 0.000 1.161 29 D HN 0.521 nan 8.370 nan 0.000 0.447 30 T N -2.705 111.771 114.554 -0.130 0.000 2.885 30 T HA 0.642 4.991 4.350 -0.001 0.000 0.285 30 T C -0.470 174.117 174.700 -0.187 0.000 1.019 30 T CA -0.885 61.123 62.100 -0.154 0.000 1.010 30 T CB 1.278 70.063 68.868 -0.137 0.000 1.022 30 T HN 0.024 nan 8.240 nan 0.000 0.466 31 V N 2.371 122.150 119.914 -0.224 0.000 2.407 31 V HA 0.483 4.602 4.120 -0.001 0.000 0.291 31 V C 0.024 175.913 176.094 -0.341 0.000 1.018 31 V CA -0.737 61.357 62.300 -0.343 0.000 0.842 31 V CB 1.594 33.173 31.823 -0.407 0.000 0.996 31 V HN 1.127 nan 8.190 nan 0.000 0.426 32 T N 5.867 120.217 114.554 -0.341 0.000 2.743 32 T HA 0.603 4.952 4.350 -0.001 0.000 0.292 32 T C -0.560 174.029 174.700 -0.185 0.000 0.972 32 T CA 0.011 62.010 62.100 -0.168 0.000 0.967 32 T CB 0.207 69.026 68.868 -0.082 0.000 0.926 32 T HN 0.306 nan 8.240 nan 0.000 0.459 33 F N 3.330 123.354 119.950 0.123 0.000 2.404 33 F HA 0.542 5.069 4.527 -0.001 0.000 0.354 33 F C 0.383 176.279 175.800 0.160 0.000 1.122 33 F CA -1.070 57.050 58.000 0.201 0.000 1.080 33 F CB 0.729 39.907 39.000 0.298 0.000 1.131 33 F HN 0.349 nan 8.300 nan 0.000 0.471 34 I N 5.984 126.716 120.570 0.271 0.000 2.382 34 I HA 0.283 4.453 4.170 -0.001 0.000 0.286 34 I C -2.312 173.837 176.117 0.054 0.000 1.002 34 I CA -2.220 59.146 61.300 0.109 0.000 1.135 34 I CB 2.047 40.027 38.000 -0.034 0.000 1.288 34 I HN 0.300 nan 8.210 nan 0.000 0.448 35 P HA 0.089 nan 4.420 nan 0.000 0.268 35 P C 0.779 178.082 177.300 0.005 0.000 1.541 35 P CA -0.057 63.082 63.100 0.066 0.000 1.093 35 P CB 1.154 32.928 31.700 0.123 0.000 1.551 36 V N 2.155 122.030 119.914 -0.065 0.000 2.427 36 V HA -0.094 4.025 4.120 -0.001 0.000 0.248 36 V C 1.029 177.120 176.094 -0.005 0.000 1.051 36 V CA 1.754 64.000 62.300 -0.089 0.000 1.048 36 V CB -0.569 31.159 31.823 -0.158 0.000 0.666 36 V HN 0.443 nan 8.190 nan 0.000 0.456 37 D N -0.355 120.079 120.400 0.057 0.000 2.228 37 D HA 0.372 5.011 4.640 -0.001 0.000 0.247 37 D C -0.163 176.252 176.300 0.191 0.000 0.995 37 D CA -0.472 53.600 54.000 0.120 0.000 0.903 37 D CB 1.376 42.274 40.800 0.163 0.000 1.205 37 D HN 0.185 nan 8.370 nan 0.000 0.459 38 K N -0.280 120.160 120.400 0.067 0.000 2.107 38 K HA 0.481 4.800 4.320 -0.001 0.000 0.251 38 K C 0.780 177.263 176.600 -0.196 0.000 1.012 38 K CA -0.506 55.779 56.287 -0.005 0.000 0.920 38 K CB 1.057 33.550 32.500 -0.013 0.000 1.033 38 K HN 0.678 nan 8.250 nan 0.000 0.478 39 G N 1.589 110.266 108.800 -0.205 0.000 2.131 39 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.223 39 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.223 39 G C -0.323 174.344 174.900 -0.388 0.000 0.990 39 G CA -0.290 44.647 45.100 -0.271 0.000 0.671 39 G HN 0.657 nan 8.290 nan 0.000 0.521 40 H N 0.143 119.246 119.070 0.056 0.000 2.747 40 H HA 0.692 5.247 4.556 -0.001 0.000 0.371 40 H C 0.261 175.601 175.328 0.020 0.000 1.161 40 H CA -0.014 56.054 56.048 0.034 0.000 1.167 40 H CB 2.193 31.919 29.762 -0.059 0.000 1.732 40 H HN 0.499 nan 8.280 nan 0.000 0.544 41 N N 0.075 118.867 118.700 0.153 0.000 3.316 41 N HA 0.380 5.119 4.740 -0.001 0.000 0.300 41 N C -1.683 173.882 175.510 0.092 0.000 1.567 41 N CA -0.644 52.447 53.050 0.068 0.000 0.821 41 N CB 2.109 40.595 38.487 -0.002 0.000 1.748 41 N HN 0.362 nan 8.380 nan 0.000 0.603 42 V N -0.900 118.986 119.914 -0.047 0.000 2.760 42 V HA 0.638 4.757 4.120 -0.001 0.000 0.309 42 V C -1.401 174.594 176.094 -0.165 0.000 1.077 42 V CA -0.381 61.860 62.300 -0.098 0.000 0.910 42 V CB 1.545 33.087 31.823 -0.468 0.000 1.008 42 V HN 0.882 nan 8.190 nan 0.000 0.424 43 E N 3.327 123.427 120.200 -0.167 0.000 2.335 43 E HA 0.503 4.852 4.350 -0.001 0.000 0.280 43 E C -0.899 175.408 176.600 -0.489 0.000 0.918 43 E CA -0.515 55.697 56.400 -0.314 0.000 0.765 43 E CB 2.285 31.844 29.700 -0.235 0.000 1.218 43 E HN 0.864 nan 8.360 nan 0.000 0.425 44 S N 3.627 118.784 115.700 -0.906 0.000 2.564 44 S HA 0.363 4.833 4.470 -0.001 0.000 0.278 44 S C 0.419 174.757 174.600 -0.437 0.000 1.333 44 S CA -0.561 57.141 58.200 -0.830 0.000 1.048 44 S CB 0.405 62.963 63.200 -1.071 0.000 0.900 44 S HN 0.419 nan 8.310 nan 0.000 0.505 45 I N 2.391 122.777 120.570 -0.306 0.000 2.371 45 I HA 0.225 4.395 4.170 -0.001 0.000 0.290 45 I C 0.830 176.838 176.117 -0.181 0.000 1.028 45 I CA -0.609 60.543 61.300 -0.247 0.000 1.345 45 I CB 0.913 38.792 38.000 -0.202 0.000 1.407 45 I HN 0.708 nan 8.210 nan 0.000 0.501 46 K N 6.584 126.889 120.400 -0.158 0.000 2.511 46 K HA -0.116 4.203 4.320 -0.001 0.000 0.280 46 K C 0.136 176.686 176.600 -0.082 0.000 1.008 46 K CA 0.532 56.752 56.287 -0.112 0.000 1.050 46 K CB 0.261 32.709 32.500 -0.087 0.000 0.889 46 K HN 0.682 nan 8.250 nan 0.000 0.484 47 D N 2.620 122.974 120.400 -0.077 0.000 3.077 47 D HA -0.214 4.425 4.640 -0.001 0.000 0.217 47 D C 0.012 176.274 176.300 -0.063 0.000 1.162 47 D CA 1.398 55.361 54.000 -0.062 0.000 0.943 47 D CB -0.575 40.200 40.800 -0.042 0.000 1.122 47 D HN 0.657 nan 8.370 nan 0.000 0.413 48 M N 0.351 119.904 119.600 -0.078 0.000 2.692 48 M HA 0.278 4.757 4.480 -0.001 0.000 0.372 48 M C 0.483 176.722 176.300 -0.102 0.000 1.192 48 M CA -0.072 55.190 55.300 -0.064 0.000 0.928 48 M CB 0.607 33.189 32.600 -0.030 0.000 1.366 48 M HN 0.096 nan 8.290 nan 0.000 0.517 49 I N -3.392 117.078 120.570 -0.166 0.000 2.828 49 I HA 0.760 4.929 4.170 -0.001 0.000 0.302 49 I C -2.863 173.051 176.117 -0.339 0.000 1.101 49 I CA -2.543 58.551 61.300 -0.342 0.000 1.031 49 I CB 1.841 39.699 38.000 -0.237 0.000 1.231 49 I HN -0.162 nan 8.210 nan 0.000 0.427 50 P HA 0.059 nan 4.420 nan 0.000 0.270 50 P C -0.855 176.351 177.300 -0.158 0.000 1.223 50 P CA -0.072 62.857 63.100 -0.285 0.000 0.785 50 P CB 0.392 31.920 31.700 -0.287 0.000 0.923 51 E N 1.187 121.331 120.200 -0.093 0.000 2.415 51 E HA 0.176 4.525 4.350 -0.001 0.000 0.260 51 E C 1.344 177.926 176.600 -0.031 0.000 1.016 51 E CA 1.229 57.598 56.400 -0.051 0.000 0.924 51 E CB -0.149 29.529 29.700 -0.035 0.000 0.961 51 E HN 0.806 nan 8.360 nan 0.000 0.459 52 G N 2.452 111.242 108.800 -0.016 0.000 2.176 52 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.232 52 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.232 52 G C 0.405 175.326 174.900 0.034 0.000 0.986 52 G CA 0.032 45.138 45.100 0.009 0.000 0.643 52 G HN 0.763 nan 8.290 nan 0.000 0.522 53 A N 0.253 123.093 122.820 0.032 0.000 2.302 53 A HA 0.681 5.000 4.320 -0.001 0.000 0.285 53 A C 0.411 178.070 177.584 0.124 0.000 1.105 53 A CA -0.191 51.914 52.037 0.113 0.000 0.816 53 A CB 0.458 19.535 19.000 0.127 0.000 1.067 53 A HN 0.427 nan 8.150 nan 0.000 0.489 54 E N 1.167 121.480 120.200 0.187 0.000 2.277 54 E HA 0.279 4.628 4.350 -0.001 0.000 0.274 54 E C -0.823 175.929 176.600 0.253 0.000 1.022 54 E CA -0.673 55.830 56.400 0.171 0.000 0.853 54 E CB 1.082 30.878 29.700 0.160 0.000 1.086 54 E HN 0.498 nan 8.360 nan 0.000 0.397 55 K N 1.302 121.783 120.400 0.135 0.000 2.258 55 K HA 0.276 4.595 4.320 -0.001 0.000 0.264 55 K C -0.505 176.195 176.600 0.168 0.000 1.007 55 K CA 0.132 56.438 56.287 0.032 0.000 0.941 55 K CB 0.291 32.763 32.500 -0.046 0.000 0.966 55 K HN 0.373 nan 8.250 nan 0.000 0.480 56 F N -1.073 118.888 119.950 0.017 0.000 2.645 56 F HA 0.604 5.130 4.527 -0.001 0.000 0.310 56 F C -1.188 174.549 175.800 -0.104 0.000 1.102 56 F CA -1.173 56.830 58.000 0.004 0.000 0.952 56 F CB 1.640 40.699 39.000 0.099 0.000 1.326 56 F HN 0.259 nan 8.300 nan 0.000 0.456 57 K N 2.235 122.650 120.400 0.026 0.000 2.635 57 K HA 0.403 4.722 4.320 -0.001 0.000 0.266 57 K C -1.309 175.140 176.600 -0.250 0.000 1.033 57 K CA -0.320 55.879 56.287 -0.147 0.000 0.919 57 K CB 1.745 34.173 32.500 -0.120 0.000 1.289 57 K HN 1.091 nan 8.250 nan 0.000 0.463 58 S N 2.797 118.220 115.700 -0.462 0.000 2.669 58 S HA 0.424 4.894 4.470 -0.001 0.000 0.270 58 S C -0.178 174.319 174.600 -0.172 0.000 1.225 58 S CA -0.699 57.211 58.200 -0.483 0.000 0.991 58 S CB 1.070 63.816 63.200 -0.757 0.000 0.987 58 S HN 0.537 nan 8.310 nan 0.000 0.552 59 K N 0.905 121.265 120.400 -0.067 0.000 2.185 59 K HA 0.340 4.660 4.320 -0.001 0.000 0.271 59 K C -0.069 176.531 176.600 -0.000 0.000 1.013 59 K CA -0.653 55.624 56.287 -0.017 0.000 0.943 59 K CB 0.375 32.886 32.500 0.018 0.000 0.998 59 K HN 0.503 nan 8.250 nan 0.000 0.468 60 I N 3.655 124.224 120.570 -0.002 0.000 2.752 60 I HA -0.187 3.982 4.170 -0.001 0.000 0.289 60 I C 0.587 176.720 176.117 0.028 0.000 1.197 60 I CA 0.802 62.108 61.300 0.010 0.000 1.432 60 I CB -0.352 37.642 38.000 -0.010 0.000 1.359 60 I HN 0.804 nan 8.210 nan 0.000 0.571 61 N N 2.665 121.394 118.700 0.049 0.000 2.909 61 N HA -0.210 4.530 4.740 -0.001 0.000 0.242 61 N C 0.244 175.796 175.510 0.070 0.000 0.975 61 N CA 1.226 54.311 53.050 0.058 0.000 0.921 61 N CB -1.005 37.501 38.487 0.032 0.000 1.112 61 N HN 0.881 nan 8.380 nan 0.000 0.581 62 E N 0.440 120.690 120.200 0.084 0.000 2.266 62 E HA 0.465 4.815 4.350 -0.001 0.000 0.277 62 E C -0.345 176.349 176.600 0.158 0.000 1.018 62 E CA -0.751 55.713 56.400 0.107 0.000 0.840 62 E CB 0.743 30.513 29.700 0.116 0.000 1.082 62 E HN -0.003 nan 8.360 nan 0.000 0.395 63 N N 1.597 120.385 118.700 0.147 0.000 2.518 63 N HA 0.150 4.889 4.740 -0.001 0.000 0.266 63 N C -1.730 173.938 175.510 0.263 0.000 1.196 63 N CA 0.038 53.192 53.050 0.173 0.000 0.947 63 N CB 0.365 38.914 38.487 0.104 0.000 1.098 63 N HN 0.508 nan 8.380 nan 0.000 0.450 64 Y N 1.272 121.668 120.300 0.160 0.000 2.396 64 Y HA 0.458 5.008 4.550 -0.001 0.000 0.332 64 Y C -1.401 174.614 175.900 0.190 0.000 1.034 64 Y CA -0.835 57.357 58.100 0.154 0.000 1.057 64 Y CB 1.099 39.650 38.460 0.151 0.000 1.220 64 Y HN 0.216 nan 8.280 nan 0.000 0.440 65 V N 7.536 127.150 119.914 -0.500 0.000 2.370 65 V HA 0.399 4.519 4.120 -0.001 0.000 0.283 65 V C -0.794 174.918 176.094 -0.637 0.000 1.023 65 V CA -0.742 61.335 62.300 -0.371 0.000 0.857 65 V CB 1.237 32.921 31.823 -0.231 0.000 0.985 65 V HN 0.642 nan 8.190 nan 0.000 0.443 66 L N 5.086 126.091 121.223 -0.364 0.000 2.296 66 L HA 0.671 5.010 4.340 -0.001 0.000 0.286 66 L C 0.270 176.982 176.870 -0.263 0.000 1.023 66 L CA 0.577 55.208 54.840 -0.347 0.000 0.812 66 L CB 1.847 43.785 42.059 -0.201 0.000 1.223 66 L HN 0.692 nan 8.230 nan 0.000 0.421 67 T N 4.976 119.388 114.554 -0.238 0.000 2.767 67 T HA 0.507 4.856 4.350 -0.001 0.000 0.288 67 T C -0.395 174.205 174.700 -0.166 0.000 0.963 67 T CA -0.387 61.611 62.100 -0.169 0.000 1.019 67 T CB 1.007 69.803 68.868 -0.119 0.000 0.923 67 T HN 0.553 nan 8.240 nan 0.000 0.468 68 V N 2.059 121.873 119.914 -0.166 0.000 2.370 68 V HA 0.578 4.697 4.120 -0.001 0.000 0.279 68 V C 0.408 176.466 176.094 -0.059 0.000 1.029 68 V CA -0.392 61.809 62.300 -0.164 0.000 0.870 68 V CB 1.041 32.695 31.823 -0.283 0.000 0.984 68 V HN 0.851 nan 8.190 nan 0.000 0.451 69 T N 2.690 117.255 114.554 0.017 0.000 3.156 69 T HA 0.144 4.493 4.350 -0.001 0.000 0.236 69 T C 0.624 175.377 174.700 0.087 0.000 0.978 69 T CA 0.196 62.322 62.100 0.044 0.000 1.240 69 T CB -0.025 68.870 68.868 0.046 0.000 0.951 69 T HN 0.724 nan 8.240 nan 0.000 0.420 70 Q N 2.689 122.583 119.800 0.157 0.000 2.311 70 Q HA 0.256 4.595 4.340 -0.001 0.000 0.272 70 Q C -2.508 173.619 176.000 0.211 0.000 1.012 70 Q CA -1.617 54.281 55.803 0.159 0.000 0.891 70 Q CB 0.131 28.951 28.738 0.136 0.000 1.201 70 Q HN 0.271 nan 8.270 nan 0.000 0.391 71 P HA 0.339 nan 4.420 nan 0.000 0.272 71 P C 0.004 177.372 177.300 0.114 0.000 1.223 71 P CA 0.233 63.403 63.100 0.117 0.000 0.784 71 P CB 0.730 32.468 31.700 0.065 0.000 0.923 72 G N -0.319 108.556 108.800 0.125 0.000 2.353 72 G HA2 0.369 4.329 3.960 -0.001 0.000 0.615 72 G HA3 0.369 4.329 3.960 -0.001 0.000 0.615 72 G C -1.510 173.482 174.900 0.153 0.000 1.280 72 G CA -0.311 44.830 45.100 0.068 0.000 1.000 72 G HN 0.552 nan 8.290 nan 0.000 0.516 73 A N -0.675 122.187 122.820 0.070 0.000 2.312 73 A HA 0.881 5.200 4.320 -0.001 0.000 0.328 73 A C -1.247 176.375 177.584 0.062 0.000 1.158 73 A CA -0.424 51.707 52.037 0.156 0.000 0.821 73 A CB 0.899 19.967 19.000 0.113 0.000 1.170 73 A HN 1.377 nan 8.150 nan 0.000 0.490 74 Y N 0.659 120.991 120.300 0.053 0.000 2.373 74 Y HA 0.523 5.072 4.550 -0.001 0.000 0.336 74 Y C -0.567 175.362 175.900 0.048 0.000 0.979 74 Y CA -0.929 57.209 58.100 0.064 0.000 1.080 74 Y CB 1.876 40.411 38.460 0.124 0.000 1.190 74 Y HN 0.549 nan 8.280 nan 0.000 0.446 75 L N 5.566 126.877 121.223 0.147 0.000 2.287 75 L HA 0.772 5.112 4.340 -0.001 0.000 0.287 75 L C -0.575 176.313 176.870 0.030 0.000 1.022 75 L CA -0.758 54.136 54.840 0.090 0.000 0.814 75 L CB 0.952 43.056 42.059 0.074 0.000 1.217 75 L HN 0.476 nan 8.230 nan 0.000 0.420 76 V N 2.661 122.574 119.914 -0.001 0.000 2.769 76 V HA 0.818 4.938 4.120 -0.001 0.000 0.312 76 V C -0.552 175.492 176.094 -0.084 0.000 1.058 76 V CA -0.699 61.543 62.300 -0.097 0.000 0.952 76 V CB 1.617 33.385 31.823 -0.092 0.000 1.019 76 V HN 0.870 nan 8.190 nan 0.000 0.445 77 K N 2.234 122.592 120.400 -0.070 0.000 2.409 77 K HA 0.741 5.060 4.320 -0.001 0.000 0.252 77 K C -1.093 175.670 176.600 0.272 0.000 1.036 77 K CA -0.655 55.715 56.287 0.140 0.000 0.871 77 K CB 1.812 34.228 32.500 -0.140 0.000 1.374 77 K HN 0.815 nan 8.250 nan 0.000 0.459 78 C N 2.124 121.673 119.300 0.415 0.000 2.347 78 C HA 0.294 4.753 4.460 -0.001 0.000 0.353 78 C C 1.466 176.556 174.990 0.168 0.000 1.273 78 C CA -0.096 59.102 59.018 0.298 0.000 1.861 78 C CB -0.148 27.749 27.740 0.262 0.000 2.420 78 C HN 0.909 nan 8.230 nan 0.000 0.542 79 T N 6.358 120.948 114.554 0.061 0.000 2.622 79 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 79 T C -0.662 174.029 174.700 -0.014 0.000 1.047 79 T CA 2.317 64.413 62.100 -0.007 0.000 1.159 79 T CB -1.158 67.679 68.868 -0.053 0.000 0.863 79 T HN 0.748 nan 8.240 nan 0.000 0.422 80 P HA -0.081 nan 4.420 nan 0.000 0.215 80 P C 0.506 177.548 177.300 -0.430 0.000 1.153 80 P CA 1.494 64.406 63.100 -0.313 0.000 0.853 80 P CB -0.214 31.182 31.700 -0.508 0.000 0.788 81 H N -3.431 115.694 119.070 0.090 0.000 2.487 81 H HA 0.135 4.691 4.556 -0.001 0.000 0.290 81 H C 1.331 176.760 175.328 0.168 0.000 1.081 81 H CA -0.427 55.685 56.048 0.107 0.000 1.116 81 H CB -0.544 29.276 29.762 0.097 0.000 1.560 81 H HN 0.003 nan 8.280 nan 0.000 0.548 82 Y N 2.009 122.376 120.300 0.111 0.000 2.114 82 Y HA -0.297 4.252 4.550 -0.001 0.000 0.282 82 Y C 2.344 178.294 175.900 0.085 0.000 1.165 82 Y CA 1.602 59.764 58.100 0.103 0.000 1.148 82 Y CB -0.590 37.904 38.460 0.057 0.000 0.972 82 Y HN 0.289 nan 8.280 nan 0.000 0.504 83 A N 0.005 122.810 122.820 -0.025 0.000 2.070 83 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 83 A C 2.070 179.614 177.584 -0.068 0.000 1.159 83 A CA 1.869 53.826 52.037 -0.133 0.000 0.656 83 A CB -0.864 18.113 19.000 -0.038 0.000 0.800 83 A HN 0.602 nan 8.150 nan 0.000 0.453 84 M N -1.448 118.167 119.600 0.026 0.000 2.495 84 M HA 0.247 4.726 4.480 -0.001 0.000 0.237 84 M C 1.192 177.516 176.300 0.039 0.000 1.131 84 M CA 0.742 56.072 55.300 0.050 0.000 1.032 84 M CB 0.333 33.001 32.600 0.113 0.000 1.513 84 M HN 0.547 nan 8.290 nan 0.000 0.488 85 G N 1.680 110.490 108.800 0.017 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 0.034 175.021 174.900 0.145 0.000 0.990 85 G CA -0.307 44.816 45.100 0.038 0.000 0.671 85 G HN 0.483 nan 8.290 nan 0.000 0.521 86 M N 1.134 120.863 119.600 0.215 0.000 2.455 86 M HA 0.578 5.057 4.480 -0.001 0.000 0.331 86 M C 0.344 176.955 176.300 0.517 0.000 1.481 86 M CA -0.235 55.237 55.300 0.287 0.000 1.362 86 M CB -0.359 32.356 32.600 0.191 0.000 1.564 86 M HN 0.460 nan 8.290 nan 0.000 0.458 87 I N 1.775 122.656 120.570 0.519 0.000 3.095 87 I HA 1.047 5.216 4.170 -0.001 0.000 0.310 87 I C -1.402 174.875 176.117 0.266 0.000 1.196 87 I CA -0.794 60.749 61.300 0.405 0.000 0.985 87 I CB 2.235 40.415 38.000 0.299 0.000 1.250 87 I HN 0.465 nan 8.210 nan 0.000 0.446 88 A N 2.727 125.521 122.820 -0.042 0.000 2.549 88 A HA 0.844 5.163 4.320 -0.001 0.000 0.297 88 A C -1.968 175.620 177.584 0.007 0.000 1.061 88 A CA -0.547 51.446 52.037 -0.073 0.000 0.690 88 A CB 1.702 20.521 19.000 -0.302 0.000 1.287 88 A HN 0.941 nan 8.150 nan 0.000 0.402 89 L N 2.270 123.541 121.223 0.079 0.000 2.305 89 L HA 0.735 5.074 4.340 -0.001 0.000 0.284 89 L C -1.163 175.716 176.870 0.015 0.000 1.013 89 L CA -0.261 54.650 54.840 0.119 0.000 0.819 89 L CB 0.927 43.128 42.059 0.236 0.000 1.227 89 L HN 0.560 nan 8.230 nan 0.000 0.417 90 I N 5.300 125.889 120.570 0.031 0.000 2.339 90 I HA 0.595 4.764 4.170 -0.001 0.000 0.290 90 I C -0.010 176.105 176.117 -0.004 0.000 0.994 90 I CA -0.525 60.727 61.300 -0.079 0.000 1.191 90 I CB 1.685 39.611 38.000 -0.124 0.000 1.343 90 I HN 0.761 nan 8.210 nan 0.000 0.458 91 A N 6.906 129.637 122.820 -0.147 0.000 2.273 91 A HA 0.690 5.010 4.320 -0.001 0.000 0.315 91 A C -0.580 176.997 177.584 -0.013 0.000 1.256 91 A CA -0.473 51.559 52.037 -0.009 0.000 0.851 91 A CB 0.812 19.821 19.000 0.014 0.000 1.172 91 A HN 0.466 nan 8.150 nan 0.000 0.508 92 V N 3.060 123.024 119.914 0.084 0.000 2.347 92 V HA 0.714 4.834 4.120 -0.001 0.000 0.280 92 V C 0.887 177.020 176.094 0.064 0.000 1.021 92 V CA 0.801 63.135 62.300 0.056 0.000 0.847 92 V CB 0.192 32.075 31.823 0.100 0.000 0.990 92 V HN 1.953 nan 8.190 nan 0.000 0.444 93 G N 4.952 113.771 108.800 0.032 0.000 2.760 93 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.246 93 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.246 93 G C -0.893 174.032 174.900 0.042 0.000 1.359 93 G CA -0.604 44.517 45.100 0.034 0.000 0.861 93 G HN 0.640 nan 8.290 nan 0.000 0.541 94 D N 0.411 120.834 120.400 0.039 0.000 2.283 94 D HA 0.502 5.141 4.640 -0.001 0.000 0.248 94 D C 1.099 177.427 176.300 0.047 0.000 1.072 94 D CA 0.743 54.770 54.000 0.044 0.000 0.929 94 D CB 1.073 41.894 40.800 0.034 0.000 1.182 94 D HN 1.618 nan 8.370 nan 0.000 0.433 95 S N -0.059 115.672 115.700 0.052 0.000 3.231 95 S HA -0.146 4.324 4.470 -0.001 0.000 0.334 95 S C -2.284 172.344 174.600 0.047 0.000 0.910 95 S CA -0.769 57.459 58.200 0.048 0.000 1.342 95 S CB -1.841 61.379 63.200 0.034 0.000 0.950 95 S HN 0.343 nan 8.310 nan 0.000 0.526 96 P HA 0.329 nan 4.420 nan 0.000 0.262 96 P C 1.079 178.402 177.300 0.038 0.000 1.199 96 P CA 0.503 63.637 63.100 0.057 0.000 0.763 96 P CB 0.559 32.307 31.700 0.081 0.000 0.790 97 A N 4.398 127.233 122.820 0.024 0.000 2.019 97 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 97 A C 1.520 179.109 177.584 0.008 0.000 1.164 97 A CA 1.517 53.563 52.037 0.014 0.000 0.644 97 A CB -0.783 18.221 19.000 0.007 0.000 0.805 97 A HN 0.672 nan 8.150 nan 0.000 0.449 98 N N -0.317 118.385 118.700 0.002 0.000 2.235 98 N HA 0.058 4.797 4.740 -0.001 0.000 0.209 98 N C 1.026 176.543 175.510 0.010 0.000 1.122 98 N CA 0.262 53.309 53.050 -0.005 0.000 0.845 98 N CB -0.196 38.270 38.487 -0.034 0.000 1.004 98 N HN 0.293 nan 8.380 nan 0.000 0.499 99 L N 1.300 122.540 121.223 0.029 0.000 2.017 99 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 99 L C 1.361 178.252 176.870 0.035 0.000 1.073 99 L CA 1.955 56.822 54.840 0.046 0.000 0.745 99 L CB -0.623 41.476 42.059 0.065 0.000 0.894 99 L HN -0.035 nan 8.230 nan 0.000 0.432 100 D N -0.850 119.565 120.400 0.026 0.000 2.117 100 D HA -0.218 4.421 4.640 -0.001 0.000 0.197 100 D C 2.041 178.351 176.300 0.016 0.000 0.987 100 D CA 1.143 55.154 54.000 0.020 0.000 0.829 100 D CB -0.170 40.639 40.800 0.015 0.000 0.961 100 D HN 0.493 nan 8.370 nan 0.000 0.460 101 Q N 0.821 120.628 119.800 0.012 0.000 2.084 101 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 101 Q C 2.359 178.367 176.000 0.012 0.000 0.978 101 Q CA 0.938 56.745 55.803 0.007 0.000 0.844 101 Q CB -0.312 28.426 28.738 -0.001 0.000 0.898 101 Q HN 0.352 nan 8.270 nan 0.000 0.426 102 I N 0.222 120.802 120.570 0.018 0.000 2.252 102 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 102 I C 2.449 178.588 176.117 0.037 0.000 1.102 102 I CA 0.755 62.071 61.300 0.028 0.000 1.385 102 I CB -0.240 37.782 38.000 0.037 0.000 1.064 102 I HN 0.001 nan 8.210 nan 0.000 0.414 103 V N -0.063 119.873 119.914 0.036 0.000 2.332 103 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 103 V C 2.471 178.582 176.094 0.027 0.000 1.055 103 V CA 2.170 64.491 62.300 0.034 0.000 1.038 103 V CB -0.541 31.299 31.823 0.030 0.000 0.651 103 V HN 0.363 nan 8.190 nan 0.000 0.450 104 S N -0.650 115.063 115.700 0.022 0.000 2.428 104 S HA 0.152 4.622 4.470 -0.001 0.000 0.230 104 S C 1.162 175.773 174.600 0.019 0.000 1.014 104 S CA 0.525 58.735 58.200 0.017 0.000 0.957 104 S CB -0.321 62.886 63.200 0.012 0.000 0.784 104 S HN 0.622 nan 8.310 nan 0.000 0.499 105 A N 1.945 124.779 122.820 0.023 0.000 2.466 105 A HA 0.182 4.501 4.320 -0.001 0.000 0.238 105 A C 0.397 178.001 177.584 0.032 0.000 1.074 105 A CA -0.048 52.004 52.037 0.025 0.000 0.774 105 A CB 0.047 19.063 19.000 0.026 0.000 1.015 105 A HN 0.363 nan 8.150 nan 0.000 0.498 106 K N 1.275 121.694 120.400 0.031 0.000 2.416 106 K HA 0.229 4.548 4.320 -0.001 0.000 0.283 106 K C -0.249 176.385 176.600 0.057 0.000 1.037 106 K CA 0.322 56.629 56.287 0.034 0.000 0.995 106 K CB 0.102 32.619 32.500 0.028 0.000 0.938 106 K HN 0.785 nan 8.250 nan 0.000 0.475 107 K N 3.049 123.477 120.400 0.046 0.000 2.597 107 K HA 0.386 4.705 4.320 -0.001 0.000 0.282 107 K C -3.015 173.573 176.600 -0.020 0.000 0.975 107 K CA -1.849 54.471 56.287 0.055 0.000 0.867 107 K CB 0.576 33.136 32.500 0.100 0.000 1.465 107 K HN 0.243 nan 8.250 nan 0.000 0.417 108 P HA -0.045 nan 4.420 nan 0.000 0.266 108 P C 0.245 177.491 177.300 -0.091 0.000 1.193 108 P CA -0.188 62.835 63.100 -0.128 0.000 0.770 108 P CB 0.729 32.274 31.700 -0.258 0.000 0.836 109 K N 2.226 122.590 120.400 -0.059 0.000 2.063 109 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 109 K C 1.687 178.263 176.600 -0.039 0.000 1.048 109 K CA 1.320 57.585 56.287 -0.037 0.000 0.928 109 K CB -0.351 32.134 32.500 -0.025 0.000 0.713 109 K HN 0.321 nan 8.250 nan 0.000 0.442 110 I N 0.996 121.533 120.570 -0.056 0.000 2.226 110 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 110 I C 1.826 177.918 176.117 -0.043 0.000 1.100 110 I CA 1.202 62.475 61.300 -0.045 0.000 1.374 110 I CB -0.384 37.587 38.000 -0.048 0.000 1.057 110 I HN 0.000 nan 8.210 nan 0.000 0.413 111 V N 0.632 120.491 119.914 -0.091 0.000 2.237 111 V HA -0.338 3.782 4.120 -0.001 0.000 0.245 111 V C 2.576 178.669 176.094 -0.002 0.000 1.046 111 V CA 2.217 64.477 62.300 -0.068 0.000 1.007 111 V CB -1.024 30.679 31.823 -0.199 0.000 0.638 111 V HN 0.526 nan 8.190 nan 0.000 0.445 112 Q N 0.357 120.151 119.800 -0.011 0.000 2.112 112 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 112 Q C 2.083 178.092 176.000 0.015 0.000 0.987 112 Q CA 2.363 58.173 55.803 0.012 0.000 0.858 112 Q CB -0.350 28.391 28.738 0.005 0.000 0.905 112 Q HN 0.714 nan 8.270 nan 0.000 0.420 113 E N -0.498 119.705 120.200 0.006 0.000 2.058 113 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 113 E C 2.187 178.800 176.600 0.021 0.000 0.997 113 E CA 1.170 57.577 56.400 0.010 0.000 0.801 113 E CB -0.125 29.578 29.700 0.005 0.000 0.746 113 E HN 0.347 nan 8.360 nan 0.000 0.450 114 R N 0.400 120.918 120.500 0.030 0.000 2.096 114 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 114 R C 2.542 178.877 176.300 0.059 0.000 1.127 114 R CA 0.718 56.847 56.100 0.049 0.000 0.968 114 R CB -0.509 29.832 30.300 0.069 0.000 0.861 114 R HN 0.144 nan 8.270 nan 0.000 0.440 115 L N 1.889 123.149 121.223 0.062 0.000 2.043 115 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 115 L C 1.777 178.674 176.870 0.045 0.000 1.075 115 L CA 1.862 56.744 54.840 0.070 0.000 0.752 115 L CB -0.380 41.723 42.059 0.073 0.000 0.891 115 L HN 0.109 nan 8.230 nan 0.000 0.432 116 E N -0.808 119.410 120.200 0.030 0.000 2.072 116 E HA -0.235 4.114 4.350 -0.001 0.000 0.191 116 E C 2.129 178.732 176.600 0.004 0.000 0.985 116 E CA 1.277 57.685 56.400 0.013 0.000 0.801 116 E CB 0.005 29.711 29.700 0.010 0.000 0.750 116 E HN 0.356 nan 8.360 nan 0.000 0.452 117 K N 0.163 120.570 120.400 0.012 0.000 2.025 117 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 117 K C 2.185 178.784 176.600 -0.002 0.000 1.049 117 K CA 1.162 57.452 56.287 0.006 0.000 0.933 117 K CB -0.478 32.032 32.500 0.016 0.000 0.714 117 K HN 0.144 nan 8.250 nan 0.000 0.438 118 V N -0.406 119.520 119.914 0.020 0.000 2.332 118 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 118 V C 1.829 177.875 176.094 -0.080 0.000 1.055 118 V CA 1.752 64.064 62.300 0.020 0.000 1.038 118 V CB -0.629 31.256 31.823 0.103 0.000 0.651 118 V HN 0.253 nan 8.190 nan 0.000 0.450 119 I N 1.090 121.618 120.570 -0.071 0.000 2.454 119 I HA 0.041 4.210 4.170 -0.001 0.000 0.254 119 I C 1.611 177.632 176.117 -0.160 0.000 1.156 119 I CA 0.969 62.180 61.300 -0.148 0.000 1.433 119 I CB -0.574 37.392 38.000 -0.057 0.000 1.082 119 I HN 0.539 nan 8.210 nan 0.000 0.432 120 A N 0.000 122.761 122.820 -0.098 0.000 2.254 120 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 120 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 120 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486