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 1paz_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 0.000 176.550 176.600 -0.084 0.000 1.382 1 E CA 0.000 56.361 56.400 -0.064 0.000 0.976 1 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 2 N N 0.482 119.131 118.700 -0.085 0.000 2.314 2 N HA 0.578 5.317 4.740 -0.001 0.000 0.304 2 N C -1.749 173.692 175.510 -0.114 0.000 1.073 2 N CA -0.535 52.451 53.050 -0.106 0.000 0.822 2 N CB 1.485 39.917 38.487 -0.092 0.000 1.280 2 N HN 0.500 nan 8.380 nan 0.000 0.489 3 I N 1.219 121.697 120.570 -0.153 0.000 2.418 3 I HA 0.293 4.462 4.170 -0.001 0.000 0.287 3 I C -0.072 175.923 176.117 -0.202 0.000 1.008 3 I CA -0.630 60.569 61.300 -0.169 0.000 1.104 3 I CB 1.782 39.666 38.000 -0.193 0.000 1.264 3 I HN 0.521 nan 8.210 nan 0.000 0.438 4 E N 6.050 126.157 120.200 -0.155 0.000 2.197 4 E HA 0.653 5.002 4.350 -0.001 0.000 0.281 4 E C -1.580 174.935 176.600 -0.143 0.000 0.995 4 E CA -0.573 55.751 56.400 -0.126 0.000 0.808 4 E CB 1.395 31.073 29.700 -0.038 0.000 1.093 4 E HN 0.420 nan 8.360 nan 0.000 0.394 5 V N 4.754 124.601 119.914 -0.111 0.000 2.540 5 V HA 0.291 4.410 4.120 -0.001 0.000 0.302 5 V C -0.625 175.659 176.094 0.316 0.000 1.035 5 V CA -0.719 61.575 62.300 -0.010 0.000 0.873 5 V CB 1.657 33.362 31.823 -0.196 0.000 0.992 5 V HN 0.760 nan 8.190 nan 0.000 0.428 6 H N 4.438 123.567 119.070 0.100 0.000 2.463 6 H HA 0.569 5.124 4.556 -0.001 0.000 0.332 6 H C -0.605 174.758 175.328 0.058 0.000 1.127 6 H CA -0.876 55.221 56.048 0.081 0.000 1.238 6 H CB 1.787 31.568 29.762 0.032 0.000 1.478 6 H HN 0.470 nan 8.280 nan 0.000 0.499 7 M N 4.716 124.359 119.600 0.071 0.000 2.101 7 M HA 0.335 4.815 4.480 -0.001 0.000 0.340 7 M C -1.101 174.975 176.300 -0.373 0.000 1.057 7 M CA -0.267 54.857 55.300 -0.293 0.000 0.984 7 M CB 1.102 33.544 32.600 -0.263 0.000 1.560 7 M HN 0.266 nan 8.290 nan 0.000 0.435 8 L N 2.063 123.016 121.223 -0.449 0.000 2.354 8 L HA 0.501 4.840 4.340 -0.001 0.000 0.264 8 L C 0.729 177.449 176.870 -0.250 0.000 1.008 8 L CA -0.881 53.810 54.840 -0.249 0.000 0.819 8 L CB 1.906 43.912 42.059 -0.089 0.000 1.339 8 L HN 0.580 nan 8.230 nan 0.000 0.420 9 N N 0.450 119.141 118.700 -0.014 0.000 2.354 9 N HA 0.004 4.743 4.740 -0.001 0.000 0.179 9 N C -0.288 175.195 175.510 -0.045 0.000 1.021 9 N CA 0.992 54.050 53.050 0.013 0.000 0.887 9 N CB 0.107 38.625 38.487 0.052 0.000 0.974 9 N HN 0.411 nan 8.380 nan 0.000 0.437 10 K N -1.278 119.101 120.400 -0.035 0.000 2.523 10 K HA 0.673 4.992 4.320 -0.001 0.000 0.257 10 K C -0.299 176.292 176.600 -0.016 0.000 0.932 10 K CA -0.543 55.729 56.287 -0.025 0.000 0.812 10 K CB 2.560 35.053 32.500 -0.011 0.000 1.326 10 K HN 0.065 nan 8.250 nan 0.000 0.433 11 G N -0.315 108.479 108.800 -0.009 0.000 2.815 11 G HA2 0.537 4.497 3.960 -0.001 0.000 0.305 11 G HA3 0.537 4.497 3.960 -0.001 0.000 0.305 11 G C -0.024 174.881 174.900 0.009 0.000 1.277 11 G CA -0.157 44.945 45.100 0.004 0.000 0.795 11 G HN 0.522 nan 8.290 nan 0.000 0.528 12 A N -0.606 122.223 122.820 0.015 0.000 1.908 12 A HA 0.031 4.350 4.320 -0.001 0.000 0.218 12 A C 1.783 179.376 177.584 0.016 0.000 1.181 12 A CA 2.134 54.180 52.037 0.015 0.000 0.627 12 A CB -0.352 18.658 19.000 0.018 0.000 0.818 12 A HN 0.450 nan 8.150 nan 0.000 0.445 13 E N -0.814 119.399 120.200 0.021 0.000 2.502 13 E HA 0.300 4.650 4.350 -0.001 0.000 0.194 13 E C 1.081 177.690 176.600 0.015 0.000 1.062 13 E CA 0.751 57.165 56.400 0.023 0.000 0.867 13 E CB 0.021 29.743 29.700 0.037 0.000 0.888 13 E HN 0.700 nan 8.360 nan 0.000 0.510 14 G N 0.623 109.427 108.800 0.007 0.000 2.255 14 G HA2 0.085 4.044 3.960 -0.001 0.000 0.216 14 G HA3 0.085 4.044 3.960 -0.001 0.000 0.216 14 G C -0.975 173.918 174.900 -0.012 0.000 1.307 14 G CA -0.430 44.669 45.100 -0.000 0.000 1.162 14 G HN 0.327 nan 8.290 nan 0.000 0.494 15 A N -0.570 122.239 122.820 -0.019 0.000 2.302 15 A HA 0.730 5.049 4.320 -0.001 0.000 0.285 15 A C 0.930 178.477 177.584 -0.061 0.000 1.105 15 A CA 0.672 52.684 52.037 -0.042 0.000 0.816 15 A CB 0.135 19.109 19.000 -0.042 0.000 1.067 15 A HN 2.001 nan 8.150 nan 0.000 0.489 16 M N -0.304 119.229 119.600 -0.112 0.000 3.616 16 M HA -0.138 4.341 4.480 -0.001 0.000 0.163 16 M C -0.240 175.982 176.300 -0.129 0.000 1.444 16 M CA 0.728 55.926 55.300 -0.170 0.000 0.961 16 M CB -3.051 29.433 32.600 -0.193 0.000 1.306 16 M HN 1.450 nan 8.290 nan 0.000 0.505 17 V N -1.036 118.769 119.914 -0.182 0.000 3.102 17 V HA 0.890 5.010 4.120 -0.001 0.000 0.312 17 V C -0.464 175.514 176.094 -0.193 0.000 1.135 17 V CA -1.166 61.079 62.300 -0.092 0.000 1.022 17 V CB 2.901 34.723 31.823 -0.002 0.000 1.056 17 V HN 0.305 nan 8.190 nan 0.000 0.436 18 F N 0.606 120.582 119.950 0.043 0.000 2.420 18 F HA 0.667 5.193 4.527 -0.001 0.000 0.342 18 F C 0.567 176.409 175.800 0.070 0.000 1.113 18 F CA -0.134 57.919 58.000 0.088 0.000 1.059 18 F CB 1.673 40.771 39.000 0.163 0.000 1.128 18 F HN 0.586 nan 8.300 nan 0.000 0.475 19 E N 5.172 125.516 120.200 0.239 0.000 2.216 19 E HA 0.274 4.623 4.350 -0.001 0.000 0.260 19 E C -2.519 174.108 176.600 0.045 0.000 0.880 19 E CA -2.126 54.342 56.400 0.114 0.000 0.765 19 E CB 2.102 31.832 29.700 0.049 0.000 1.174 19 E HN 0.226 nan 8.360 nan 0.000 0.417 20 P HA 0.097 nan 4.420 nan 0.000 0.274 20 P C -0.299 177.079 177.300 0.130 0.000 1.246 20 P CA -0.151 62.987 63.100 0.064 0.000 0.795 20 P CB 1.359 33.074 31.700 0.025 0.000 1.006 21 A N 0.795 123.710 122.820 0.158 0.000 2.348 21 A HA 0.103 4.422 4.320 -0.001 0.000 0.224 21 A C 0.104 177.801 177.584 0.187 0.000 1.227 21 A CA 0.337 52.485 52.037 0.186 0.000 0.885 21 A CB -0.527 18.593 19.000 0.201 0.000 0.933 21 A HN 0.565 nan 8.150 nan 0.000 0.506 22 Y N -0.100 120.223 120.300 0.037 0.000 2.326 22 Y HA 0.638 5.187 4.550 -0.001 0.000 0.329 22 Y C -1.294 174.606 175.900 0.000 0.000 0.973 22 Y CA -1.774 56.340 58.100 0.023 0.000 1.162 22 Y CB 0.886 39.360 38.460 0.023 0.000 1.147 22 Y HN 0.052 nan 8.280 nan 0.000 0.456 23 I N 6.331 126.561 120.570 -0.567 0.000 2.418 23 I HA 0.344 4.514 4.170 -0.001 0.000 0.287 23 I C -0.885 174.868 176.117 -0.608 0.000 1.008 23 I CA -0.869 60.159 61.300 -0.453 0.000 1.104 23 I CB 1.636 39.472 38.000 -0.274 0.000 1.264 23 I HN 0.347 nan 8.210 nan 0.000 0.438 24 K N 5.586 125.715 120.400 -0.452 0.000 2.240 24 K HA 0.886 5.205 4.320 -0.001 0.000 0.271 24 K C -1.045 175.445 176.600 -0.183 0.000 1.018 24 K CA -0.255 55.851 56.287 -0.301 0.000 0.874 24 K CB 1.228 33.641 32.500 -0.145 0.000 1.098 24 K HN 0.719 nan 8.250 nan 0.000 0.458 25 A N 3.895 126.626 122.820 -0.150 0.000 2.564 25 A HA 0.689 5.008 4.320 -0.001 0.000 0.288 25 A C -1.264 176.275 177.584 -0.076 0.000 1.164 25 A CA -0.917 51.047 52.037 -0.121 0.000 0.712 25 A CB 1.151 20.054 19.000 -0.163 0.000 1.303 25 A HN 0.786 nan 8.150 nan 0.000 0.418 26 N N -0.280 118.380 118.700 -0.066 0.000 2.312 26 N HA 0.631 5.370 4.740 -0.001 0.000 0.296 26 N C -3.035 172.451 175.510 -0.040 0.000 1.193 26 N CA -1.656 51.371 53.050 -0.038 0.000 0.773 26 N CB 2.149 40.618 38.487 -0.029 0.000 1.435 26 N HN 0.328 nan 8.380 nan 0.000 0.484 27 P HA 0.046 nan 4.420 nan 0.000 0.262 27 P C 0.582 177.864 177.300 -0.029 0.000 1.182 27 P CA 1.007 64.099 63.100 -0.014 0.000 0.761 27 P CB 0.384 32.088 31.700 0.006 0.000 0.795 28 G N 1.934 110.710 108.800 -0.041 0.000 2.234 28 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.235 28 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.235 28 G C 0.104 174.964 174.900 -0.068 0.000 0.997 28 G CA -0.296 44.776 45.100 -0.047 0.000 0.623 28 G HN 0.486 nan 8.290 nan 0.000 0.514 29 D N 1.358 121.709 120.400 -0.082 0.000 2.360 29 D HA 0.541 5.181 4.640 -0.001 0.000 0.242 29 D C 1.028 177.251 176.300 -0.130 0.000 1.184 29 D CA 1.175 55.114 54.000 -0.101 0.000 0.930 29 D CB 1.102 41.835 40.800 -0.111 0.000 1.161 29 D HN 0.515 nan 8.370 nan 0.000 0.447 30 T N -2.754 111.716 114.554 -0.139 0.000 2.885 30 T HA 0.641 4.990 4.350 -0.001 0.000 0.285 30 T C -0.478 174.101 174.700 -0.202 0.000 1.019 30 T CA -0.874 61.126 62.100 -0.167 0.000 1.010 30 T CB 1.256 70.035 68.868 -0.149 0.000 1.022 30 T HN 0.021 nan 8.240 nan 0.000 0.466 31 V N 2.422 122.190 119.914 -0.243 0.000 2.444 31 V HA 0.491 4.610 4.120 -0.001 0.000 0.294 31 V C 0.048 175.913 176.094 -0.381 0.000 1.022 31 V CA -0.723 61.362 62.300 -0.359 0.000 0.850 31 V CB 1.667 33.241 31.823 -0.415 0.000 0.992 31 V HN 1.134 nan 8.190 nan 0.000 0.426 32 T N 5.820 120.153 114.554 -0.370 0.000 2.749 32 T HA 0.590 4.940 4.350 -0.001 0.000 0.287 32 T C -0.555 174.002 174.700 -0.239 0.000 0.970 32 T CA 0.001 61.978 62.100 -0.206 0.000 0.980 32 T CB 0.244 69.048 68.868 -0.106 0.000 0.924 32 T HN 0.306 nan 8.240 nan 0.000 0.456 33 F N 3.374 123.393 119.950 0.116 0.000 2.385 33 F HA 0.510 5.037 4.527 -0.001 0.000 0.360 33 F C 0.423 176.326 175.800 0.173 0.000 1.122 33 F CA -1.008 57.116 58.000 0.207 0.000 1.090 33 F CB 0.611 39.793 39.000 0.304 0.000 1.150 33 F HN 0.349 nan 8.300 nan 0.000 0.472 34 I N 6.213 126.956 120.570 0.289 0.000 2.355 34 I HA 0.268 4.437 4.170 -0.001 0.000 0.288 34 I C -2.192 173.980 176.117 0.092 0.000 0.999 34 I CA -2.178 59.203 61.300 0.135 0.000 1.163 34 I CB 1.899 39.902 38.000 0.005 0.000 1.316 34 I HN 0.307 nan 8.210 nan 0.000 0.454 35 P HA 0.082 nan 4.420 nan 0.000 0.260 35 P C 0.814 178.134 177.300 0.033 0.000 1.651 35 P CA -0.032 63.127 63.100 0.100 0.000 1.139 35 P CB 0.976 32.754 31.700 0.129 0.000 1.756 36 V N 1.966 121.862 119.914 -0.030 0.000 2.358 36 V HA -0.109 4.010 4.120 -0.001 0.000 0.246 36 V C 1.043 177.145 176.094 0.012 0.000 1.047 36 V CA 1.797 64.053 62.300 -0.073 0.000 1.035 36 V CB -0.537 31.193 31.823 -0.155 0.000 0.658 36 V HN 0.426 nan 8.190 nan 0.000 0.452 37 D N -0.599 119.852 120.400 0.086 0.000 2.228 37 D HA 0.397 5.036 4.640 -0.001 0.000 0.247 37 D C -0.222 176.185 176.300 0.178 0.000 0.995 37 D CA -0.470 53.608 54.000 0.130 0.000 0.903 37 D CB 1.579 42.487 40.800 0.180 0.000 1.205 37 D HN 0.209 nan 8.370 nan 0.000 0.459 38 K N -0.428 120.003 120.400 0.052 0.000 2.107 38 K HA 0.484 4.803 4.320 -0.001 0.000 0.251 38 K C 0.894 177.371 176.600 -0.205 0.000 1.012 38 K CA -0.216 56.060 56.287 -0.018 0.000 0.920 38 K CB 0.897 33.384 32.500 -0.022 0.000 1.033 38 K HN 0.619 nan 8.250 nan 0.000 0.478 39 G N 0.989 109.658 108.800 -0.217 0.000 2.163 39 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.213 39 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.213 39 G C -0.355 174.312 174.900 -0.389 0.000 0.991 39 G CA -0.453 44.460 45.100 -0.311 0.000 0.653 39 G HN 0.623 nan 8.290 nan 0.000 0.518 40 H N 0.360 119.464 119.070 0.056 0.000 2.731 40 H HA 0.723 5.278 4.556 -0.001 0.000 0.368 40 H C 0.315 175.650 175.328 0.012 0.000 1.168 40 H CA 0.057 56.127 56.048 0.037 0.000 1.181 40 H CB 2.089 31.847 29.762 -0.007 0.000 1.743 40 H HN 0.507 nan 8.280 nan 0.000 0.547 41 N N -0.295 118.489 118.700 0.141 0.000 3.344 41 N HA 0.361 5.101 4.740 -0.001 0.000 0.296 41 N C -1.690 173.875 175.510 0.092 0.000 1.571 41 N CA -0.668 52.420 53.050 0.064 0.000 0.844 41 N CB 2.010 40.487 38.487 -0.017 0.000 1.718 41 N HN 0.366 nan 8.380 nan 0.000 0.589 42 V N -0.883 119.005 119.914 -0.045 0.000 2.760 42 V HA 0.638 4.757 4.120 -0.001 0.000 0.309 42 V C -1.389 174.617 176.094 -0.148 0.000 1.077 42 V CA -0.384 61.860 62.300 -0.095 0.000 0.910 42 V CB 1.522 33.056 31.823 -0.482 0.000 1.008 42 V HN 0.894 nan 8.190 nan 0.000 0.424 43 E N 3.567 123.676 120.200 -0.151 0.000 2.321 43 E HA 0.541 4.890 4.350 -0.001 0.000 0.278 43 E C -0.803 175.508 176.600 -0.482 0.000 0.902 43 E CA -0.539 55.683 56.400 -0.298 0.000 0.758 43 E CB 2.252 31.812 29.700 -0.234 0.000 1.213 43 E HN 0.863 nan 8.360 nan 0.000 0.426 44 S N 3.716 118.858 115.700 -0.930 0.000 2.564 44 S HA 0.343 4.812 4.470 -0.001 0.000 0.278 44 S C 0.399 174.733 174.600 -0.443 0.000 1.333 44 S CA -0.545 57.154 58.200 -0.835 0.000 1.048 44 S CB 0.389 62.921 63.200 -1.114 0.000 0.900 44 S HN 0.434 nan 8.310 nan 0.000 0.505 45 I N 2.349 122.735 120.570 -0.307 0.000 2.365 45 I HA 0.244 4.413 4.170 -0.001 0.000 0.291 45 I C 0.835 176.839 176.117 -0.189 0.000 1.004 45 I CA -0.654 60.492 61.300 -0.258 0.000 1.311 45 I CB 0.957 38.823 38.000 -0.223 0.000 1.401 45 I HN 0.694 nan 8.210 nan 0.000 0.491 46 K N 6.656 126.957 120.400 -0.166 0.000 2.484 46 K HA -0.090 4.229 4.320 -0.001 0.000 0.280 46 K C 0.001 176.550 176.600 -0.086 0.000 1.013 46 K CA 0.447 56.664 56.287 -0.117 0.000 1.029 46 K CB 0.316 32.760 32.500 -0.094 0.000 0.902 46 K HN 0.710 nan 8.250 nan 0.000 0.481 47 D N 2.688 123.041 120.400 -0.079 0.000 3.077 47 D HA -0.222 4.417 4.640 -0.001 0.000 0.217 47 D C 0.162 176.424 176.300 -0.063 0.000 1.162 47 D CA 1.323 55.285 54.000 -0.063 0.000 0.943 47 D CB -0.793 39.982 40.800 -0.042 0.000 1.122 47 D HN 0.661 nan 8.370 nan 0.000 0.413 48 M N 0.214 119.766 119.600 -0.079 0.000 2.685 48 M HA 0.293 4.773 4.480 -0.001 0.000 0.355 48 M C 0.511 176.749 176.300 -0.103 0.000 1.197 48 M CA -0.067 55.194 55.300 -0.065 0.000 0.947 48 M CB 0.548 33.130 32.600 -0.030 0.000 1.346 48 M HN 0.103 nan 8.290 nan 0.000 0.516 49 I N -3.270 117.197 120.570 -0.172 0.000 2.934 49 I HA 0.760 4.930 4.170 -0.001 0.000 0.306 49 I C -2.859 173.055 176.117 -0.338 0.000 1.110 49 I CA -2.566 58.521 61.300 -0.355 0.000 1.019 49 I CB 1.747 39.574 38.000 -0.288 0.000 1.227 49 I HN -0.164 nan 8.210 nan 0.000 0.434 50 P HA 0.080 nan 4.420 nan 0.000 0.270 50 P C -0.847 176.357 177.300 -0.160 0.000 1.223 50 P CA -0.082 62.850 63.100 -0.278 0.000 0.785 50 P CB 0.405 31.936 31.700 -0.281 0.000 0.923 51 E N 1.000 121.144 120.200 -0.093 0.000 2.366 51 E HA 0.211 4.560 4.350 -0.001 0.000 0.266 51 E C 1.328 177.909 176.600 -0.033 0.000 1.015 51 E CA 1.145 57.513 56.400 -0.053 0.000 0.906 51 E CB 0.065 29.744 29.700 -0.034 0.000 0.979 51 E HN 0.808 nan 8.360 nan 0.000 0.443 52 G N 2.415 111.203 108.800 -0.019 0.000 2.194 52 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.236 52 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.236 52 G C 0.407 175.324 174.900 0.028 0.000 0.987 52 G CA 0.030 45.134 45.100 0.006 0.000 0.635 52 G HN 0.768 nan 8.290 nan 0.000 0.520 53 A N 0.187 123.021 122.820 0.022 0.000 2.340 53 A HA 0.703 5.022 4.320 -0.001 0.000 0.268 53 A C 0.345 177.993 177.584 0.107 0.000 1.100 53 A CA 0.695 52.789 52.037 0.094 0.000 0.803 53 A CB 0.729 19.777 19.000 0.082 0.000 1.043 53 A HN 1.240 nan 8.150 nan 0.000 0.488 54 E N 1.634 121.936 120.200 0.170 0.000 2.301 54 E HA 0.446 4.795 4.350 -0.001 0.000 0.275 54 E C -0.617 176.120 176.600 0.228 0.000 1.030 54 E CA -0.356 56.138 56.400 0.157 0.000 0.852 54 E CB 0.563 30.352 29.700 0.149 0.000 1.060 54 E HN 0.394 nan 8.360 nan 0.000 0.401 55 K N 2.466 122.932 120.400 0.109 0.000 2.319 55 K HA 0.348 4.668 4.320 -0.001 0.000 0.265 55 K C -0.578 176.090 176.600 0.113 0.000 1.000 55 K CA 0.272 56.556 56.287 -0.005 0.000 0.943 55 K CB 0.182 32.636 32.500 -0.076 0.000 0.950 55 K HN 0.551 nan 8.250 nan 0.000 0.485 56 F N -1.619 118.341 119.950 0.018 0.000 2.631 56 F HA 0.626 5.152 4.527 -0.001 0.000 0.308 56 F C -1.046 174.692 175.800 -0.103 0.000 1.097 56 F CA -1.176 56.830 58.000 0.009 0.000 0.952 56 F CB 1.804 40.875 39.000 0.119 0.000 1.307 56 F HN 0.248 nan 8.300 nan 0.000 0.450 57 K N 2.097 122.508 120.400 0.019 0.000 2.616 57 K HA 0.453 4.773 4.320 -0.001 0.000 0.255 57 K C -1.281 175.159 176.600 -0.266 0.000 0.995 57 K CA -0.392 55.804 56.287 -0.151 0.000 0.860 57 K CB 1.962 34.385 32.500 -0.129 0.000 1.264 57 K HN 1.064 nan 8.250 nan 0.000 0.451 58 S N 2.617 118.048 115.700 -0.448 0.000 2.693 58 S HA 0.469 4.938 4.470 -0.001 0.000 0.276 58 S C -0.346 174.142 174.600 -0.186 0.000 1.192 58 S CA -0.752 57.150 58.200 -0.496 0.000 0.994 58 S CB 1.096 63.857 63.200 -0.731 0.000 1.012 58 S HN 0.538 nan 8.310 nan 0.000 0.550 59 K N 0.930 121.278 120.400 -0.088 0.000 2.144 59 K HA 0.419 4.738 4.320 -0.001 0.000 0.270 59 K C -0.316 176.275 176.600 -0.016 0.000 1.005 59 K CA -0.482 55.784 56.287 -0.034 0.000 0.932 59 K CB 0.452 32.953 32.500 0.001 0.000 1.021 59 K HN 0.534 nan 8.250 nan 0.000 0.462 60 I N 3.503 124.062 120.570 -0.019 0.000 2.752 60 I HA -0.211 3.959 4.170 -0.001 0.000 0.289 60 I C 0.228 176.353 176.117 0.013 0.000 1.197 60 I CA 0.647 61.942 61.300 -0.009 0.000 1.432 60 I CB -0.042 37.937 38.000 -0.035 0.000 1.359 60 I HN 0.793 nan 8.210 nan 0.000 0.571 61 N N 2.613 121.337 118.700 0.039 0.000 2.936 61 N HA -0.199 4.541 4.740 -0.001 0.000 0.236 61 N C 0.051 175.602 175.510 0.068 0.000 0.930 61 N CA 1.299 54.380 53.050 0.052 0.000 0.966 61 N CB -1.097 37.404 38.487 0.025 0.000 1.090 61 N HN 0.871 nan 8.380 nan 0.000 0.592 62 E N 0.469 120.717 120.200 0.081 0.000 2.277 62 E HA 0.459 4.808 4.350 -0.001 0.000 0.274 62 E C -0.510 176.188 176.600 0.162 0.000 1.022 62 E CA -0.721 55.743 56.400 0.106 0.000 0.853 62 E CB 0.699 30.464 29.700 0.108 0.000 1.086 62 E HN 0.027 nan 8.360 nan 0.000 0.397 63 N N 1.799 120.591 118.700 0.152 0.000 2.475 63 N HA 0.091 4.830 4.740 -0.001 0.000 0.267 63 N C -1.795 173.869 175.510 0.256 0.000 1.169 63 N CA 0.046 53.202 53.050 0.177 0.000 0.947 63 N CB 0.276 38.828 38.487 0.108 0.000 1.061 63 N HN 0.432 nan 8.380 nan 0.000 0.466 64 Y N 2.615 123.015 120.300 0.168 0.000 2.376 64 Y HA 0.526 5.075 4.550 -0.001 0.000 0.340 64 Y C -1.057 174.957 175.900 0.190 0.000 0.965 64 Y CA -0.944 57.254 58.100 0.162 0.000 1.078 64 Y CB 1.058 39.614 38.460 0.160 0.000 1.193 64 Y HN 0.200 nan 8.280 nan 0.000 0.452 65 V N 7.931 127.548 119.914 -0.496 0.000 2.357 65 V HA 0.321 4.440 4.120 -0.001 0.000 0.284 65 V C -0.823 174.860 176.094 -0.685 0.000 1.018 65 V CA -0.766 61.297 62.300 -0.396 0.000 0.841 65 V CB 1.152 32.833 31.823 -0.236 0.000 0.991 65 V HN 0.636 nan 8.190 nan 0.000 0.437 66 L N 5.369 126.325 121.223 -0.446 0.000 2.282 66 L HA 0.651 4.990 4.340 -0.001 0.000 0.288 66 L C 0.318 177.009 176.870 -0.299 0.000 1.033 66 L CA 0.671 55.256 54.840 -0.425 0.000 0.807 66 L CB 1.775 43.672 42.059 -0.272 0.000 1.209 66 L HN 0.662 nan 8.230 nan 0.000 0.423 67 T N 4.995 119.392 114.554 -0.261 0.000 2.767 67 T HA 0.509 4.859 4.350 -0.001 0.000 0.288 67 T C -0.443 174.153 174.700 -0.174 0.000 0.963 67 T CA -0.410 61.581 62.100 -0.183 0.000 1.019 67 T CB 1.025 69.817 68.868 -0.127 0.000 0.923 67 T HN 0.538 nan 8.240 nan 0.000 0.468 68 V N 2.092 121.904 119.914 -0.172 0.000 2.370 68 V HA 0.576 4.695 4.120 -0.001 0.000 0.279 68 V C 0.409 176.469 176.094 -0.057 0.000 1.029 68 V CA -0.391 61.811 62.300 -0.164 0.000 0.870 68 V CB 1.039 32.692 31.823 -0.284 0.000 0.984 68 V HN 0.846 nan 8.190 nan 0.000 0.451 69 T N 2.436 117.005 114.554 0.024 0.000 3.156 69 T HA 0.139 4.488 4.350 -0.001 0.000 0.236 69 T C 0.634 175.388 174.700 0.091 0.000 0.978 69 T CA 0.218 62.347 62.100 0.048 0.000 1.240 69 T CB 0.005 68.903 68.868 0.050 0.000 0.951 69 T HN 0.710 nan 8.240 nan 0.000 0.420 70 Q N 2.617 122.512 119.800 0.159 0.000 2.311 70 Q HA 0.260 4.599 4.340 -0.001 0.000 0.272 70 Q C -2.471 173.650 176.000 0.203 0.000 1.012 70 Q CA -1.685 54.210 55.803 0.153 0.000 0.891 70 Q CB 0.203 29.019 28.738 0.130 0.000 1.201 70 Q HN 0.277 nan 8.270 nan 0.000 0.391 71 P HA 0.385 nan 4.420 nan 0.000 0.272 71 P C -0.011 177.358 177.300 0.116 0.000 1.230 71 P CA 0.161 63.332 63.100 0.119 0.000 0.788 71 P CB 0.776 32.516 31.700 0.066 0.000 0.949 72 G N -0.424 108.455 108.800 0.131 0.000 2.331 72 G HA2 0.378 4.338 3.960 -0.001 0.000 0.402 72 G HA3 0.378 4.338 3.960 -0.001 0.000 0.402 72 G C -1.564 173.434 174.900 0.163 0.000 1.275 72 G CA -0.288 44.859 45.100 0.078 0.000 1.003 72 G HN 0.556 nan 8.290 nan 0.000 0.500 73 A N -0.749 122.123 122.820 0.087 0.000 2.312 73 A HA 0.876 5.195 4.320 -0.001 0.000 0.328 73 A C -1.298 176.351 177.584 0.109 0.000 1.158 73 A CA -0.424 51.717 52.037 0.173 0.000 0.821 73 A CB 0.932 20.002 19.000 0.116 0.000 1.170 73 A HN 1.349 nan 8.150 nan 0.000 0.490 74 Y N 0.686 121.019 120.300 0.055 0.000 2.373 74 Y HA 0.522 5.072 4.550 -0.001 0.000 0.336 74 Y C -0.541 175.391 175.900 0.052 0.000 0.979 74 Y CA -0.940 57.200 58.100 0.066 0.000 1.080 74 Y CB 1.898 40.433 38.460 0.124 0.000 1.190 74 Y HN 0.562 nan 8.280 nan 0.000 0.446 75 L N 5.518 126.832 121.223 0.152 0.000 2.272 75 L HA 0.783 5.122 4.340 -0.001 0.000 0.289 75 L C -0.534 176.362 176.870 0.043 0.000 1.032 75 L CA -0.737 54.163 54.840 0.099 0.000 0.810 75 L CB 0.977 43.084 42.059 0.080 0.000 1.205 75 L HN 0.476 nan 8.230 nan 0.000 0.422 76 V N 2.536 122.458 119.914 0.013 0.000 2.881 76 V HA 0.827 4.946 4.120 -0.001 0.000 0.316 76 V C -0.638 175.417 176.094 -0.066 0.000 1.070 76 V CA -0.733 61.520 62.300 -0.078 0.000 0.976 76 V CB 1.705 33.486 31.823 -0.071 0.000 1.038 76 V HN 0.869 nan 8.190 nan 0.000 0.446 77 K N 1.786 122.153 120.400 -0.055 0.000 2.433 77 K HA 0.733 5.053 4.320 -0.001 0.000 0.252 77 K C -1.159 175.597 176.600 0.260 0.000 1.015 77 K CA -0.638 55.738 56.287 0.148 0.000 0.860 77 K CB 1.826 34.274 32.500 -0.085 0.000 1.359 77 K HN 0.823 nan 8.250 nan 0.000 0.452 78 C N 2.366 121.913 119.300 0.410 0.000 2.285 78 C HA 0.273 4.732 4.460 -0.001 0.000 0.335 78 C C 1.476 176.552 174.990 0.143 0.000 1.267 78 C CA -0.089 59.099 59.018 0.284 0.000 1.762 78 C CB -0.383 27.501 27.740 0.240 0.000 2.365 78 C HN 0.910 nan 8.230 nan 0.000 0.527 79 T N 6.512 121.084 114.554 0.030 0.000 2.597 79 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 79 T C -0.626 174.052 174.700 -0.036 0.000 1.053 79 T CA 2.502 64.584 62.100 -0.029 0.000 1.165 79 T CB -1.168 67.658 68.868 -0.070 0.000 0.863 79 T HN 0.764 nan 8.240 nan 0.000 0.427 80 P HA -0.068 nan 4.420 nan 0.000 0.218 80 P C 0.533 177.636 177.300 -0.328 0.000 1.149 80 P CA 1.440 64.345 63.100 -0.325 0.000 0.817 80 P CB -0.214 31.113 31.700 -0.621 0.000 0.785 81 H N -3.437 115.699 119.070 0.110 0.000 2.505 81 H HA 0.124 4.679 4.556 -0.001 0.000 0.286 81 H C 1.388 176.819 175.328 0.170 0.000 1.072 81 H CA -0.468 55.651 56.048 0.118 0.000 1.141 81 H CB -0.248 29.584 29.762 0.117 0.000 1.550 81 H HN -0.024 nan 8.280 nan 0.000 0.547 82 Y N 1.984 122.357 120.300 0.122 0.000 2.114 82 Y HA -0.288 4.261 4.550 -0.001 0.000 0.282 82 Y C 2.335 178.289 175.900 0.091 0.000 1.165 82 Y CA 1.643 59.806 58.100 0.105 0.000 1.148 82 Y CB -0.517 37.978 38.460 0.059 0.000 0.972 82 Y HN 0.267 nan 8.280 nan 0.000 0.504 83 A N -0.170 122.642 122.820 -0.013 0.000 2.121 83 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 83 A C 1.992 179.543 177.584 -0.056 0.000 1.154 83 A CA 1.574 53.537 52.037 -0.124 0.000 0.679 83 A CB -0.854 18.124 19.000 -0.036 0.000 0.795 83 A HN 0.596 nan 8.150 nan 0.000 0.458 84 M N -1.424 118.195 119.600 0.032 0.000 2.495 84 M HA 0.240 4.719 4.480 -0.001 0.000 0.237 84 M C 1.180 177.498 176.300 0.030 0.000 1.131 84 M CA 0.709 56.033 55.300 0.041 0.000 1.032 84 M CB 0.364 33.011 32.600 0.079 0.000 1.513 84 M HN 0.537 nan 8.290 nan 0.000 0.488 85 G N 1.838 110.650 108.800 0.019 0.000 2.131 85 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.223 85 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.223 85 G C 0.044 175.028 174.900 0.140 0.000 0.990 85 G CA -0.255 44.870 45.100 0.042 0.000 0.671 85 G HN 0.498 nan 8.290 nan 0.000 0.521 86 M N 1.087 120.811 119.600 0.206 0.000 2.557 86 M HA 0.568 5.047 4.480 -0.001 0.000 0.328 86 M C 0.229 176.836 176.300 0.512 0.000 1.423 86 M CA -0.386 55.079 55.300 0.276 0.000 1.418 86 M CB -0.380 32.327 32.600 0.179 0.000 1.381 86 M HN 0.443 nan 8.290 nan 0.000 0.467 87 I N 1.729 122.606 120.570 0.511 0.000 3.074 87 I HA 1.040 5.209 4.170 -0.001 0.000 0.310 87 I C -1.349 174.933 176.117 0.274 0.000 1.153 87 I CA -0.851 60.697 61.300 0.415 0.000 0.993 87 I CB 2.040 40.217 38.000 0.295 0.000 1.237 87 I HN 0.423 nan 8.210 nan 0.000 0.443 88 A N 2.612 125.414 122.820 -0.030 0.000 2.515 88 A HA 0.867 5.186 4.320 -0.001 0.000 0.298 88 A C -1.920 175.675 177.584 0.018 0.000 1.059 88 A CA -0.580 51.420 52.037 -0.061 0.000 0.698 88 A CB 1.643 20.470 19.000 -0.290 0.000 1.289 88 A HN 1.015 nan 8.150 nan 0.000 0.404 89 L N 2.206 123.481 121.223 0.087 0.000 2.313 89 L HA 0.742 5.081 4.340 -0.001 0.000 0.283 89 L C -1.189 175.693 176.870 0.021 0.000 1.013 89 L CA -0.246 54.669 54.840 0.125 0.000 0.816 89 L CB 0.924 43.126 42.059 0.238 0.000 1.236 89 L HN 0.564 nan 8.230 nan 0.000 0.419 90 I N 5.202 125.794 120.570 0.037 0.000 2.354 90 I HA 0.616 4.785 4.170 -0.001 0.000 0.292 90 I C -0.036 176.083 176.117 0.003 0.000 0.989 90 I CA -0.579 60.672 61.300 -0.082 0.000 1.188 90 I CB 1.762 39.681 38.000 -0.134 0.000 1.342 90 I HN 0.771 nan 8.210 nan 0.000 0.457 91 A N 6.895 129.637 122.820 -0.130 0.000 2.267 91 A HA 0.690 5.009 4.320 -0.001 0.000 0.315 91 A C -0.621 176.960 177.584 -0.006 0.000 1.297 91 A CA -0.473 51.568 52.037 0.007 0.000 0.865 91 A CB 0.795 19.825 19.000 0.049 0.000 1.165 91 A HN 0.461 nan 8.150 nan 0.000 0.513 92 V N 2.963 122.927 119.914 0.083 0.000 2.370 92 V HA 0.723 4.843 4.120 -0.001 0.000 0.283 92 V C 0.924 177.057 176.094 0.065 0.000 1.023 92 V CA 0.777 63.110 62.300 0.056 0.000 0.857 92 V CB 0.295 32.182 31.823 0.106 0.000 0.985 92 V HN 1.955 nan 8.190 nan 0.000 0.443 93 G N 4.752 113.572 108.800 0.033 0.000 2.782 93 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.228 93 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.228 93 G C -0.748 174.178 174.900 0.043 0.000 1.372 93 G CA -0.519 44.602 45.100 0.034 0.000 0.862 93 G HN 0.644 nan 8.290 nan 0.000 0.547 94 D N 0.204 120.627 120.400 0.039 0.000 2.283 94 D HA 0.485 5.124 4.640 -0.001 0.000 0.248 94 D C 0.948 177.276 176.300 0.046 0.000 1.072 94 D CA 0.637 54.663 54.000 0.043 0.000 0.929 94 D CB 1.094 41.913 40.800 0.032 0.000 1.182 94 D HN 0.898 nan 8.370 nan 0.000 0.433 95 S N 1.255 116.985 115.700 0.050 0.000 3.292 95 S HA -0.123 4.346 4.470 -0.001 0.000 0.360 95 S C -2.280 172.348 174.600 0.047 0.000 0.930 95 S CA -0.556 57.671 58.200 0.046 0.000 1.317 95 S CB -1.170 62.049 63.200 0.032 0.000 0.920 95 S HN 0.360 nan 8.310 nan 0.000 0.540 96 P HA 0.185 nan 4.420 nan 0.000 0.260 96 P C 0.823 178.147 177.300 0.040 0.000 1.185 96 P CA 0.344 63.480 63.100 0.059 0.000 0.763 96 P CB 0.519 32.270 31.700 0.086 0.000 0.776 97 A N 4.456 127.292 122.820 0.026 0.000 2.019 97 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 97 A C 1.549 179.139 177.584 0.010 0.000 1.164 97 A CA 1.511 53.557 52.037 0.015 0.000 0.644 97 A CB -0.761 18.244 19.000 0.008 0.000 0.805 97 A HN 0.663 nan 8.150 nan 0.000 0.449 98 N N -0.362 118.342 118.700 0.006 0.000 2.230 98 N HA 0.051 4.790 4.740 -0.001 0.000 0.202 98 N C 1.033 176.551 175.510 0.013 0.000 1.119 98 N CA 0.222 53.271 53.050 -0.002 0.000 0.851 98 N CB -0.221 38.248 38.487 -0.030 0.000 0.990 98 N HN 0.269 nan 8.380 nan 0.000 0.497 99 L N 1.459 122.701 121.223 0.031 0.000 2.017 99 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 99 L C 1.348 178.239 176.870 0.035 0.000 1.073 99 L CA 1.938 56.806 54.840 0.046 0.000 0.745 99 L CB -0.693 41.402 42.059 0.061 0.000 0.894 99 L HN -0.008 nan 8.230 nan 0.000 0.432 100 D N -0.897 119.519 120.400 0.025 0.000 2.144 100 D HA -0.226 4.414 4.640 -0.001 0.000 0.199 100 D C 2.025 178.335 176.300 0.017 0.000 0.984 100 D CA 1.133 55.144 54.000 0.020 0.000 0.834 100 D CB -0.140 40.669 40.800 0.015 0.000 0.955 100 D HN 0.497 nan 8.370 nan 0.000 0.465 101 Q N 0.831 120.639 119.800 0.013 0.000 2.050 101 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 101 Q C 2.424 178.432 176.000 0.014 0.000 0.980 101 Q CA 0.950 56.758 55.803 0.009 0.000 0.840 101 Q CB -0.358 28.381 28.738 0.000 0.000 0.898 101 Q HN 0.337 nan 8.270 nan 0.000 0.424 102 I N 0.381 120.962 120.570 0.019 0.000 2.226 102 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 102 I C 2.462 178.602 176.117 0.039 0.000 1.100 102 I CA 0.835 62.153 61.300 0.030 0.000 1.374 102 I CB -0.243 37.781 38.000 0.039 0.000 1.057 102 I HN 0.017 nan 8.210 nan 0.000 0.413 103 V N -0.067 119.869 119.914 0.037 0.000 2.392 103 V HA -0.283 3.837 4.120 -0.001 0.000 0.249 103 V C 2.397 178.508 176.094 0.028 0.000 1.059 103 V CA 2.171 64.492 62.300 0.035 0.000 1.051 103 V CB -0.511 31.330 31.823 0.029 0.000 0.658 103 V HN 0.375 nan 8.190 nan 0.000 0.455 104 S N -0.622 115.091 115.700 0.023 0.000 2.461 104 S HA 0.221 4.690 4.470 -0.001 0.000 0.228 104 S C 1.134 175.746 174.600 0.020 0.000 1.005 104 S CA 0.462 58.673 58.200 0.018 0.000 0.942 104 S CB -0.246 62.962 63.200 0.013 0.000 0.776 104 S HN 0.607 nan 8.310 nan 0.000 0.514 105 A N 1.965 124.800 122.820 0.025 0.000 2.466 105 A HA 0.218 4.537 4.320 -0.001 0.000 0.238 105 A C 0.359 177.964 177.584 0.035 0.000 1.074 105 A CA -0.104 51.949 52.037 0.028 0.000 0.774 105 A CB 0.028 19.046 19.000 0.030 0.000 1.015 105 A HN 0.352 nan 8.150 nan 0.000 0.498 106 K N 1.119 121.539 120.400 0.033 0.000 2.416 106 K HA 0.216 4.535 4.320 -0.001 0.000 0.283 106 K C -0.096 176.541 176.600 0.061 0.000 1.037 106 K CA 0.436 56.744 56.287 0.036 0.000 0.995 106 K CB 0.076 32.595 32.500 0.031 0.000 0.938 106 K HN 0.785 nan 8.250 nan 0.000 0.475 107 K N 3.044 123.473 120.400 0.049 0.000 2.607 107 K HA 0.399 4.719 4.320 -0.001 0.000 0.287 107 K C -3.020 173.562 176.600 -0.029 0.000 0.996 107 K CA -1.797 54.522 56.287 0.053 0.000 0.876 107 K CB 0.670 33.236 32.500 0.109 0.000 1.496 107 K HN 0.218 nan 8.250 nan 0.000 0.415 108 P HA -0.010 nan 4.420 nan 0.000 0.266 108 P C 0.125 177.367 177.300 -0.096 0.000 1.193 108 P CA -0.288 62.724 63.100 -0.146 0.000 0.770 108 P CB 0.792 32.322 31.700 -0.283 0.000 0.836 109 K N 2.063 122.426 120.400 -0.063 0.000 2.063 109 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 109 K C 1.687 178.264 176.600 -0.038 0.000 1.048 109 K CA 1.217 57.481 56.287 -0.038 0.000 0.928 109 K CB -0.350 32.135 32.500 -0.026 0.000 0.713 109 K HN 0.302 nan 8.250 nan 0.000 0.442 110 I N 0.994 121.532 120.570 -0.053 0.000 2.226 110 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 110 I C 1.797 177.894 176.117 -0.033 0.000 1.100 110 I CA 1.118 62.395 61.300 -0.038 0.000 1.374 110 I CB -0.353 37.622 38.000 -0.041 0.000 1.057 110 I HN 0.002 nan 8.210 nan 0.000 0.413 111 V N 0.517 120.386 119.914 -0.075 0.000 2.295 111 V HA -0.320 3.799 4.120 -0.001 0.000 0.246 111 V C 2.555 178.654 176.094 0.008 0.000 1.049 111 V CA 2.120 64.392 62.300 -0.046 0.000 1.024 111 V CB -0.923 30.810 31.823 -0.149 0.000 0.648 111 V HN 0.482 nan 8.190 nan 0.000 0.447 112 Q N 0.439 120.236 119.800 -0.005 0.000 2.061 112 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 112 Q C 2.097 178.108 176.000 0.017 0.000 0.984 112 Q CA 2.251 58.062 55.803 0.014 0.000 0.846 112 Q CB -0.313 28.429 28.738 0.006 0.000 0.902 112 Q HN 0.736 nan 8.270 nan 0.000 0.421 113 E N -0.372 119.833 120.200 0.009 0.000 2.051 113 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 113 E C 2.211 178.824 176.600 0.022 0.000 0.991 113 E CA 1.119 57.526 56.400 0.011 0.000 0.799 113 E CB -0.194 29.509 29.700 0.005 0.000 0.748 113 E HN 0.317 nan 8.360 nan 0.000 0.449 114 R N 0.421 120.940 120.500 0.031 0.000 2.081 114 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 114 R C 2.535 178.870 176.300 0.059 0.000 1.131 114 R CA 0.887 57.017 56.100 0.050 0.000 0.960 114 R CB -0.440 29.902 30.300 0.070 0.000 0.856 114 R HN 0.133 nan 8.270 nan 0.000 0.436 115 L N 1.690 122.951 121.223 0.063 0.000 2.012 115 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 115 L C 1.819 178.715 176.870 0.044 0.000 1.073 115 L CA 1.849 56.731 54.840 0.070 0.000 0.748 115 L CB -0.407 41.697 42.059 0.075 0.000 0.891 115 L HN 0.115 nan 8.230 nan 0.000 0.431 116 E N -0.587 119.630 120.200 0.029 0.000 2.077 116 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 116 E C 2.199 178.799 176.600 -0.000 0.000 0.989 116 E CA 1.513 57.920 56.400 0.012 0.000 0.800 116 E CB -0.088 29.618 29.700 0.009 0.000 0.746 116 E HN 0.459 nan 8.360 nan 0.000 0.452 117 K N 0.521 120.926 120.400 0.008 0.000 2.002 117 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 117 K C 2.301 178.895 176.600 -0.010 0.000 1.048 117 K CA 1.480 57.768 56.287 0.001 0.000 0.930 117 K CB -0.113 32.395 32.500 0.014 0.000 0.714 117 K HN 0.115 nan 8.250 nan 0.000 0.438 118 V N -0.531 119.389 119.914 0.011 0.000 2.287 118 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 118 V C 2.029 178.055 176.094 -0.113 0.000 1.053 118 V CA 1.805 64.108 62.300 0.005 0.000 1.027 118 V CB -0.703 31.178 31.823 0.096 0.000 0.646 118 V HN 0.286 nan 8.190 nan 0.000 0.447 119 I N 0.940 121.457 120.570 -0.088 0.000 2.454 119 I HA -0.018 4.151 4.170 -0.001 0.000 0.254 119 I C 1.747 177.765 176.117 -0.165 0.000 1.156 119 I CA 1.039 62.251 61.300 -0.147 0.000 1.433 119 I CB -0.462 37.508 38.000 -0.050 0.000 1.082 119 I HN 0.545 nan 8.210 nan 0.000 0.432 120 A N 0.000 122.755 122.820 -0.108 0.000 2.254 120 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 120 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 120 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486