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 1hl4_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSXX XXXXXXXXRH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADXXXXXX XXXXXXXXXX GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.002 19.000 0.002 0.000 0.831 2 T N -1.548 113.032 114.554 0.042 0.000 3.015 2 T HA 0.337 4.687 4.350 0.000 0.000 0.250 2 T C 0.500 175.256 174.700 0.093 0.000 1.057 2 T CA 0.708 62.846 62.100 0.064 0.000 1.066 2 T CB -0.134 68.771 68.868 0.062 0.000 0.959 2 T HN 0.569 nan 8.240 nan 0.000 0.488 3 K N 0.867 121.316 120.400 0.081 0.000 2.427 3 K HA 0.796 5.116 4.320 0.000 0.000 0.252 3 K C -1.341 175.302 176.600 0.071 0.000 0.931 3 K CA -0.822 55.528 56.287 0.105 0.000 0.793 3 K CB 2.576 35.139 32.500 0.105 0.000 1.211 3 K HN 0.263 nan 8.250 nan 0.000 0.426 4 A N 1.453 124.335 122.820 0.104 0.000 2.527 4 A HA 0.824 5.144 4.320 0.000 0.000 0.293 4 A C -1.618 176.071 177.584 0.175 0.000 1.117 4 A CA -0.744 51.336 52.037 0.072 0.000 0.723 4 A CB 2.109 21.058 19.000 -0.084 0.000 1.313 4 A HN 0.405 nan 8.150 nan 0.000 0.411 5 V N -0.509 119.480 119.914 0.125 0.000 3.012 5 V HA 0.675 4.795 4.120 0.000 0.000 0.307 5 V C -1.471 174.684 176.094 0.101 0.000 1.166 5 V CA -0.270 62.092 62.300 0.103 0.000 0.974 5 V CB 1.793 33.617 31.823 0.002 0.000 1.040 5 V HN 1.708 nan 8.190 nan 0.000 0.428 6 C N 5.627 124.994 119.300 0.112 0.000 2.551 6 C HA 0.771 5.231 4.460 0.000 0.000 0.332 6 C C -0.880 174.133 174.990 0.037 0.000 1.139 6 C CA -0.340 58.731 59.018 0.089 0.000 1.328 6 C CB 0.917 28.769 27.740 0.186 0.000 1.903 6 C HN 0.810 nan 8.230 nan 0.000 0.459 7 V N 7.293 127.217 119.914 0.017 0.000 2.383 7 V HA 0.391 4.511 4.120 0.000 0.000 0.275 7 V C 0.004 176.104 176.094 0.010 0.000 1.036 7 V CA -0.169 62.133 62.300 0.004 0.000 0.889 7 V CB 1.222 33.042 31.823 -0.005 0.000 0.985 7 V HN 0.730 nan 8.190 nan 0.000 0.459 8 L N 6.228 127.458 121.223 0.011 0.000 2.264 8 L HA 0.609 4.949 4.340 0.000 0.000 0.289 8 L C 0.077 176.944 176.870 -0.006 0.000 1.044 8 L CA -0.201 54.646 54.840 0.011 0.000 0.807 8 L CB 0.808 42.886 42.059 0.033 0.000 1.192 8 L HN 0.556 nan 8.230 nan 0.000 0.425 9 K N 1.672 122.064 120.400 -0.013 0.000 2.477 9 K HA 0.830 5.150 4.320 0.000 0.000 0.255 9 K C -0.340 176.244 176.600 -0.027 0.000 0.952 9 K CA -0.759 55.517 56.287 -0.019 0.000 0.826 9 K CB 2.818 35.308 32.500 -0.017 0.000 1.331 9 K HN 0.699 nan 8.250 nan 0.000 0.437 10 G N -0.163 108.620 108.800 -0.029 0.000 3.021 10 G HA2 0.147 4.107 3.960 0.000 0.000 0.290 10 G HA3 0.147 4.107 3.960 0.000 0.000 0.290 10 G C -0.511 174.373 174.900 -0.026 0.000 1.291 10 G CA -0.363 44.717 45.100 -0.033 0.000 0.834 10 G HN 0.504 nan 8.290 nan 0.000 0.564 11 D N -0.354 120.030 120.400 -0.025 0.000 2.277 11 D HA 0.118 4.758 4.640 0.000 0.000 0.208 11 D C 1.559 177.849 176.300 -0.016 0.000 0.962 11 D CA 1.061 55.050 54.000 -0.019 0.000 0.865 11 D CB 0.367 41.157 40.800 -0.016 0.000 0.939 11 D HN 0.387 nan 8.370 nan 0.000 0.510 12 G N 0.777 109.566 108.800 -0.019 0.000 2.782 12 G HA2 0.307 4.267 3.960 0.000 0.000 0.201 12 G HA3 0.307 4.267 3.960 0.000 0.000 0.201 12 G C -1.711 173.178 174.900 -0.019 0.000 1.374 12 G CA -0.450 44.640 45.100 -0.017 0.000 1.039 12 G HN -0.062 nan 8.290 nan 0.000 0.576 13 P HA 0.170 nan 4.420 nan 0.000 0.255 13 P C 0.123 177.405 177.300 -0.029 0.000 1.248 13 P CA -0.141 62.946 63.100 -0.021 0.000 0.807 13 P CB 0.285 31.975 31.700 -0.016 0.000 1.150 14 V N 2.769 122.659 119.914 -0.039 0.000 2.425 14 V HA 0.037 4.157 4.120 0.000 0.000 0.276 14 V C 0.594 176.665 176.094 -0.038 0.000 1.017 14 V CA 0.516 62.785 62.300 -0.052 0.000 1.062 14 V CB -0.787 30.991 31.823 -0.076 0.000 0.997 14 V HN 0.311 nan 8.190 nan 0.000 0.476 15 Q N 4.033 123.812 119.800 -0.034 0.000 2.456 15 Q HA 0.927 5.267 4.340 0.000 0.000 0.284 15 Q C -0.344 175.641 176.000 -0.025 0.000 1.061 15 Q CA -0.915 54.873 55.803 -0.025 0.000 0.799 15 Q CB 2.876 31.602 28.738 -0.020 0.000 1.445 15 Q HN 0.720 nan 8.270 nan 0.000 0.411 16 G N 0.272 109.061 108.800 -0.018 0.000 2.451 16 G HA2 0.535 4.495 3.960 0.000 0.000 0.292 16 G HA3 0.535 4.495 3.960 0.000 0.000 0.292 16 G C -1.866 173.020 174.900 -0.023 0.000 1.427 16 G CA -0.866 44.220 45.100 -0.023 0.000 0.792 16 G HN 0.537 nan 8.290 nan 0.000 0.498 17 I N 0.793 121.337 120.570 -0.043 0.000 2.466 17 I HA 0.462 4.632 4.170 0.000 0.000 0.289 17 I C -0.818 175.223 176.117 -0.127 0.000 1.026 17 I CA -0.836 60.423 61.300 -0.067 0.000 1.078 17 I CB 2.037 39.994 38.000 -0.072 0.000 1.249 17 I HN 0.173 nan 8.210 nan 0.000 0.429 18 I N 5.131 125.615 120.570 -0.144 0.000 2.436 18 I HA 0.349 4.519 4.170 0.000 0.000 0.289 18 I C -0.572 175.255 176.117 -0.484 0.000 1.010 18 I CA -0.711 60.410 61.300 -0.299 0.000 1.098 18 I CB 1.673 39.582 38.000 -0.152 0.000 1.266 18 I HN 0.571 nan 8.210 nan 0.000 0.434 19 N N 5.834 124.010 118.700 -0.873 0.000 2.443 19 N HA 0.644 5.384 4.740 0.000 0.000 0.295 19 N C -1.253 173.627 175.510 -1.051 0.000 1.076 19 N CA -0.311 52.122 53.050 -1.028 0.000 0.919 19 N CB 1.366 38.797 38.487 -1.759 0.000 1.176 19 N HN 0.216 nan 8.380 nan 0.000 0.487 20 F N 0.176 119.915 119.950 -0.351 0.000 2.532 20 F HA 0.470 4.997 4.527 0.001 0.000 0.321 20 F C 0.222 176.077 175.800 0.092 0.000 1.089 20 F CA -0.845 57.118 58.000 -0.062 0.000 0.926 20 F CB 1.775 40.764 39.000 -0.018 0.000 1.168 20 F HN 0.350 nan 8.300 nan 0.000 0.459 21 E N 2.220 122.688 120.200 0.445 0.000 2.274 21 E HA 0.250 4.600 4.350 0.000 0.000 0.269 21 E C -1.746 175.002 176.600 0.247 0.000 0.891 21 E CA -0.625 55.990 56.400 0.358 0.000 0.784 21 E CB 1.667 31.642 29.700 0.459 0.000 1.225 21 E HN 0.751 nan 8.360 nan 0.000 0.412 22 Q N 4.258 124.162 119.800 0.173 0.000 2.339 22 Q HA 0.270 4.610 4.340 0.000 0.000 0.268 22 Q C 0.061 176.113 176.000 0.087 0.000 1.027 22 Q CA -0.317 55.558 55.803 0.120 0.000 0.759 22 Q CB 1.236 30.034 28.738 0.101 0.000 1.244 22 Q HN 0.521 nan 8.270 nan 0.000 0.464 23 K N 1.771 122.214 120.400 0.072 0.000 2.116 23 K HA -0.005 4.315 4.320 0.000 0.000 0.203 23 K C -0.264 176.360 176.600 0.040 0.000 1.052 23 K CA 0.986 57.304 56.287 0.052 0.000 0.952 23 K CB 0.434 32.957 32.500 0.039 0.000 0.729 23 K HN 0.497 nan 8.250 nan 0.000 0.446 24 E N -0.594 119.630 120.200 0.039 0.000 2.222 24 E HA 0.068 4.418 4.350 0.000 0.000 0.267 24 E C 0.206 176.824 176.600 0.030 0.000 0.884 24 E CA -0.322 56.095 56.400 0.029 0.000 0.764 24 E CB 1.921 31.635 29.700 0.023 0.000 1.169 24 E HN 0.039 nan 8.360 nan 0.000 0.413 25 S N 2.250 117.963 115.700 0.023 0.000 2.442 25 S HA -0.171 4.299 4.470 0.000 0.000 0.236 25 S C 1.089 175.698 174.600 0.014 0.000 1.007 25 S CA 1.203 59.415 58.200 0.020 0.000 0.965 25 S CB -0.195 63.013 63.200 0.013 0.000 0.773 25 S HN 0.628 nan 8.310 nan 0.000 0.504 26 N N 1.256 119.963 118.700 0.012 0.000 2.234 26 N HA 0.264 5.004 4.740 0.000 0.000 0.227 26 N C 0.384 175.904 175.510 0.016 0.000 1.151 26 N CA 0.161 53.215 53.050 0.006 0.000 0.865 26 N CB -0.044 38.441 38.487 -0.003 0.000 1.066 26 N HN 0.398 nan 8.380 nan 0.000 0.515 27 G N 0.843 109.658 108.800 0.027 0.000 2.552 27 G HA2 0.538 4.498 3.960 0.000 0.000 0.318 27 G HA3 0.538 4.498 3.960 0.000 0.000 0.318 27 G C -2.716 172.214 174.900 0.051 0.000 1.240 27 G CA -1.413 43.707 45.100 0.034 0.000 1.002 27 G HN 0.060 nan 8.290 nan 0.000 0.493 28 P HA 0.219 nan 4.420 nan 0.000 0.272 28 P C -0.548 176.811 177.300 0.099 0.000 1.230 28 P CA -0.203 62.941 63.100 0.074 0.000 0.788 28 P CB 1.340 33.078 31.700 0.063 0.000 0.949 29 V N 2.597 122.588 119.914 0.129 0.000 2.394 29 V HA 0.221 4.341 4.120 0.000 0.000 0.282 29 V C 0.743 176.955 176.094 0.198 0.000 1.031 29 V CA -0.521 61.887 62.300 0.181 0.000 0.881 29 V CB 0.756 32.711 31.823 0.220 0.000 0.982 29 V HN 0.426 nan 8.190 nan 0.000 0.451 30 K N 3.667 124.202 120.400 0.224 0.000 2.258 30 K HA 0.596 4.916 4.320 0.000 0.000 0.284 30 K C -0.970 175.859 176.600 0.382 0.000 1.051 30 K CA -0.406 56.030 56.287 0.249 0.000 0.923 30 K CB 1.615 34.218 32.500 0.171 0.000 1.046 30 K HN 0.469 nan 8.250 nan 0.000 0.474 31 V N 4.123 124.210 119.914 0.288 0.000 2.444 31 V HA 0.524 4.644 4.120 0.000 0.000 0.294 31 V C -0.961 175.260 176.094 0.211 0.000 1.022 31 V CA -0.816 61.529 62.300 0.075 0.000 0.850 31 V CB 0.264 32.087 31.823 -0.000 0.000 0.992 31 V HN 0.951 nan 8.190 nan 0.000 0.426 32 W N 3.624 124.800 121.300 -0.207 0.000 3.146 32 W HA 0.917 5.577 4.660 0.000 0.000 0.319 32 W C -0.180 176.260 176.519 -0.131 0.000 1.258 32 W CA -0.023 57.243 57.345 -0.132 0.000 1.189 32 W CB 1.199 30.610 29.460 -0.082 0.000 1.412 32 W HN 0.993 nan 8.180 nan 0.000 0.567 33 G N 0.448 109.237 108.800 -0.017 0.000 2.404 33 G HA2 0.438 4.398 3.960 0.000 0.000 0.253 33 G HA3 0.438 4.398 3.960 0.000 0.000 0.253 33 G C -1.618 173.261 174.900 -0.035 0.000 1.253 33 G CA -0.240 44.797 45.100 -0.105 0.000 0.917 33 G HN 1.031 nan 8.290 nan 0.000 0.480 34 S N -0.828 114.836 115.700 -0.060 0.000 2.548 34 S HA 0.769 5.239 4.470 0.000 0.000 0.276 34 S C -1.123 173.443 174.600 -0.056 0.000 1.129 34 S CA -0.604 57.568 58.200 -0.047 0.000 0.931 34 S CB 0.967 64.154 63.200 -0.021 0.000 1.068 34 S HN 0.697 nan 8.310 nan 0.000 0.480 35 I N 4.107 124.638 120.570 -0.064 0.000 2.498 35 I HA 0.511 4.681 4.170 0.000 0.000 0.290 35 I C -0.422 175.664 176.117 -0.053 0.000 1.032 35 I CA -0.824 60.441 61.300 -0.059 0.000 1.073 35 I CB 2.216 40.169 38.000 -0.078 0.000 1.251 35 I HN 0.597 nan 8.210 nan 0.000 0.426 36 K N 2.690 123.064 120.400 -0.044 0.000 2.352 36 K HA 0.880 5.200 4.320 0.000 0.000 0.240 36 K C 0.529 177.102 176.600 -0.044 0.000 1.017 36 K CA -0.531 55.734 56.287 -0.038 0.000 0.851 36 K CB 1.865 34.350 32.500 -0.025 0.000 1.261 36 K HN 0.734 nan 8.250 nan 0.000 0.451 37 G N -0.252 108.527 108.800 -0.034 0.000 2.157 37 G HA2 -0.165 3.796 3.960 0.000 0.000 0.248 37 G HA3 -0.165 3.796 3.960 0.000 0.000 0.248 37 G C -0.480 174.391 174.900 -0.049 0.000 0.979 37 G CA -0.024 45.055 45.100 -0.034 0.000 0.650 37 G HN 0.244 nan 8.290 nan 0.000 0.529 38 L N 1.875 123.061 121.223 -0.062 0.000 2.375 38 L HA 0.574 4.914 4.340 0.000 0.000 0.271 38 L C 1.552 178.449 176.870 0.044 0.000 1.107 38 L CA 0.093 54.879 54.840 -0.090 0.000 0.806 38 L CB 0.724 42.686 42.059 -0.162 0.000 1.146 38 L HN 0.434 nan 8.230 nan 0.000 0.447 39 T N -0.779 113.855 114.554 0.135 0.000 2.919 39 T HA 0.143 4.493 4.350 0.000 0.000 0.302 39 T C 0.277 175.105 174.700 0.213 0.000 1.031 39 T CA -0.737 61.463 62.100 0.166 0.000 1.127 39 T CB 0.499 69.465 68.868 0.162 0.000 0.952 39 T HN 0.583 nan 8.240 nan 0.000 0.540 40 E N 1.373 121.632 120.200 0.098 0.000 2.529 40 E HA 0.374 4.724 4.350 0.000 0.000 0.259 40 E C 0.810 177.422 176.600 0.020 0.000 0.966 40 E CA 0.790 57.226 56.400 0.060 0.000 0.937 40 E CB -0.574 29.143 29.700 0.028 0.000 0.923 40 E HN 1.140 nan 8.360 nan 0.000 0.468 41 G N 2.410 111.205 108.800 -0.009 0.000 2.318 41 G HA2 -0.098 3.862 3.960 0.000 0.000 0.367 41 G HA3 -0.098 3.862 3.960 0.000 0.000 0.367 41 G C -1.587 173.204 174.900 -0.181 0.000 1.260 41 G CA -0.584 44.459 45.100 -0.095 0.000 1.055 41 G HN 0.469 nan 8.290 nan 0.000 0.484 42 L N 1.905 122.974 121.223 -0.257 0.000 2.326 42 L HA 0.657 4.997 4.340 0.000 0.000 0.278 42 L C 0.027 176.627 176.870 -0.449 0.000 1.092 42 L CA -0.553 54.149 54.840 -0.230 0.000 0.810 42 L CB 0.865 42.855 42.059 -0.115 0.000 1.153 42 L HN 0.633 nan 8.230 nan 0.000 0.439 43 H N 2.032 121.122 119.070 0.033 0.000 2.782 43 H HA 0.330 4.886 4.556 0.000 0.000 0.347 43 H C 0.195 175.597 175.328 0.124 0.000 1.038 43 H CA -0.745 55.353 56.048 0.083 0.000 1.255 43 H CB 1.715 31.522 29.762 0.074 0.000 1.623 43 H HN 0.740 nan 8.280 nan 0.000 0.525 44 G N 1.645 110.618 108.800 0.288 0.000 2.474 44 G HA2 0.106 4.067 3.960 0.000 0.000 0.233 44 G HA3 0.106 4.067 3.960 0.000 0.000 0.233 44 G C -0.866 174.283 174.900 0.416 0.000 1.278 44 G CA 0.209 45.473 45.100 0.272 0.000 0.861 44 G HN 0.398 nan 8.290 nan 0.000 0.567 45 F N 2.200 122.129 119.950 -0.036 0.000 2.745 45 F HA 0.475 5.002 4.527 0.000 0.000 0.343 45 F C -0.588 175.049 175.800 -0.271 0.000 1.196 45 F CA -1.007 56.979 58.000 -0.023 0.000 1.021 45 F CB 1.270 40.249 39.000 -0.034 0.000 1.297 45 F HN 0.564 nan 8.300 nan 0.000 0.486 46 H N 2.684 121.716 119.070 -0.062 0.000 2.851 46 H HA 0.636 5.192 4.556 -0.000 0.000 0.372 46 H C -1.093 174.182 175.328 -0.089 0.000 1.158 46 H CA -0.949 54.990 56.048 -0.181 0.000 1.159 46 H CB 2.314 31.849 29.762 -0.378 0.000 1.757 46 H HN 0.251 nan 8.280 nan 0.000 0.546 47 V N 3.802 123.710 119.914 -0.010 0.000 2.498 47 V HA 0.130 4.250 4.120 0.000 0.000 0.279 47 V C 0.178 176.304 176.094 0.053 0.000 1.048 47 V CA -0.273 62.047 62.300 0.033 0.000 0.967 47 V CB 0.334 32.143 31.823 -0.023 0.000 0.988 47 V HN 0.752 nan 8.190 nan 0.000 0.473 48 H N 2.678 121.754 119.070 0.011 0.000 2.567 48 H HA 0.263 4.819 4.556 -0.000 0.000 0.345 48 H C 0.772 176.046 175.328 -0.090 0.000 1.169 48 H CA -0.548 55.517 56.048 0.028 0.000 1.227 48 H CB 2.307 32.101 29.762 0.053 0.000 1.607 48 H HN 0.737 nan 8.280 nan 0.000 0.534 49 E N 1.668 121.824 120.200 -0.074 0.000 2.085 49 E HA -0.125 4.225 4.350 0.000 0.000 0.194 49 E C -0.450 175.842 176.600 -0.513 0.000 0.994 49 E CA 1.164 57.335 56.400 -0.382 0.000 0.801 49 E CB 0.234 29.491 29.700 -0.738 0.000 0.743 49 E HN 0.230 nan 8.360 nan 0.000 0.453 50 F N -0.611 119.367 119.950 0.046 0.000 2.443 50 F HA 0.399 4.926 4.527 -0.000 0.000 0.335 50 F C 1.026 176.811 175.800 -0.026 0.000 1.104 50 F CA -0.795 57.206 58.000 0.001 0.000 1.013 50 F CB 1.710 40.720 39.000 0.017 0.000 1.136 50 F HN -0.143 nan 8.300 nan 0.000 0.470 51 G N 1.307 110.189 108.800 0.136 0.000 3.471 51 G HA2 0.033 3.993 3.960 0.000 0.000 0.254 51 G HA3 0.033 3.993 3.960 0.000 0.000 0.254 51 G C -0.583 174.352 174.900 0.057 0.000 1.199 51 G CA -0.108 45.019 45.100 0.046 0.000 1.683 51 G HN 0.508 nan 8.290 nan 0.000 0.625 52 D N 0.162 120.621 120.400 0.098 0.000 2.414 52 D HA 0.175 4.815 4.640 0.000 0.000 0.232 52 D C 0.171 176.491 176.300 0.033 0.000 1.070 52 D CA -0.509 53.522 54.000 0.053 0.000 0.839 52 D CB 0.557 41.382 40.800 0.042 0.000 1.079 52 D HN 0.194 nan 8.370 nan 0.000 0.521 53 N N 1.730 120.434 118.700 0.007 0.000 2.338 53 N HA -0.005 4.735 4.740 0.000 0.000 0.251 53 N C 1.336 176.840 175.510 -0.010 0.000 1.199 53 N CA -0.030 53.017 53.050 -0.004 0.000 0.879 53 N CB 0.818 39.297 38.487 -0.012 0.000 1.159 53 N HN 0.396 nan 8.380 nan 0.000 0.514 54 T N -2.139 112.408 114.554 -0.011 0.000 2.803 54 T HA -0.144 4.206 4.350 0.000 0.000 0.269 54 T C 1.257 175.949 174.700 -0.014 0.000 1.052 54 T CA 1.032 63.123 62.100 -0.016 0.000 1.136 54 T CB -0.025 68.830 68.868 -0.022 0.000 0.864 54 T HN 0.134 nan 8.240 nan 0.000 0.467 55 A N 0.498 123.311 122.820 -0.013 0.000 2.956 55 A HA 0.735 5.055 4.320 0.000 0.000 0.294 55 A C 1.015 178.590 177.584 -0.014 0.000 0.993 55 A CA -0.010 52.020 52.037 -0.012 0.000 1.032 55 A CB -0.511 18.483 19.000 -0.010 0.000 1.129 55 A HN 1.281 nan 8.150 nan 0.000 0.505 56 G N -1.007 107.782 108.800 -0.018 0.000 2.642 56 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 56 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 56 G C 0.919 175.799 174.900 -0.034 0.000 1.338 56 G CA -0.251 44.834 45.100 -0.026 0.000 0.883 56 G HN 0.810 nan 8.290 nan 0.000 0.570 57 c N -0.011 118.556 118.600 -0.056 0.000 2.419 57 c HA 0.058 4.628 4.570 0.000 0.000 0.283 57 c C 3.143 177.178 174.090 -0.092 0.000 1.373 57 c CA 1.940 58.212 56.329 -0.095 0.000 1.781 57 c CB -1.581 40.849 42.510 -0.133 0.000 1.886 57 c HN 0.855 nan 8.230 nan 0.000 0.520 58 T N 1.155 115.680 114.554 -0.048 0.000 2.833 58 T HA -0.122 4.228 4.350 0.000 0.000 0.269 58 T C 1.827 176.541 174.700 0.023 0.000 1.054 58 T CA 1.832 63.924 62.100 -0.014 0.000 1.135 58 T CB -0.250 68.617 68.868 -0.001 0.000 0.869 58 T HN 0.672 nan 8.240 nan 0.000 0.466 59 S N 1.673 117.386 115.700 0.022 0.000 2.515 59 S HA 0.138 4.608 4.470 0.000 0.000 0.231 59 S C 2.364 177.045 174.600 0.135 0.000 0.987 59 S CA 0.502 58.734 58.200 0.054 0.000 0.936 59 S CB -0.338 62.874 63.200 0.020 0.000 0.766 59 S HN 0.567 nan 8.310 nan 0.000 0.528 60 A N 1.485 124.369 122.820 0.108 0.000 2.125 60 A HA 0.413 4.733 4.320 0.000 0.000 0.219 60 A C 1.573 179.331 177.584 0.290 0.000 1.156 60 A CA 0.936 53.071 52.037 0.164 0.000 0.671 60 A CB -1.153 17.851 19.000 0.007 0.000 0.794 60 A HN 0.961 nan 8.150 nan 0.000 0.459 61 G N -1.047 107.933 108.800 0.301 0.000 2.593 61 G HA2 -0.160 3.800 3.960 0.000 0.000 0.237 61 G HA3 -0.160 3.800 3.960 0.000 0.000 0.237 61 G C -2.521 172.546 174.900 0.278 0.000 1.312 61 G CA -0.180 45.111 45.100 0.319 0.000 0.896 61 G HN 0.533 nan 8.290 nan 0.000 0.574 62 P HA 0.280 nan 4.420 nan 0.000 0.282 62 P C -0.141 177.186 177.300 0.044 0.000 1.287 62 P CA -0.467 62.698 63.100 0.108 0.000 0.792 62 P CB 0.244 31.932 31.700 -0.020 0.000 1.163 63 H N -0.696 118.189 119.070 -0.307 0.000 3.094 63 H HA -0.043 4.512 4.556 -0.000 0.000 0.320 63 H C 0.175 175.397 175.328 -0.178 0.000 1.000 63 H CA -0.562 55.226 56.048 -0.433 0.000 1.413 63 H CB -0.196 29.333 29.762 -0.388 0.000 1.405 63 H HN 0.292 nan 8.280 nan 0.000 0.586 64 F N 3.776 123.625 119.950 -0.169 0.000 2.602 64 F HA -0.019 4.508 4.527 0.000 0.000 0.385 64 F C -0.025 175.691 175.800 -0.141 0.000 1.063 64 F CA -0.193 57.707 58.000 -0.167 0.000 1.233 64 F CB 0.010 38.916 39.000 -0.158 0.000 1.067 64 F HN 0.510 nan 8.300 nan 0.000 0.564 65 N N 7.622 125.975 118.700 -0.578 0.000 2.827 65 N HA 0.256 4.996 4.740 0.000 0.000 0.240 65 N C -1.908 173.300 175.510 -0.503 0.000 1.352 65 N CA -1.029 51.668 53.050 -0.588 0.000 0.760 65 N CB 0.963 39.281 38.487 -0.283 0.000 1.426 65 N HN 0.277 nan 8.380 nan 0.000 0.561 66 P HA -0.117 nan 4.420 nan 0.000 0.218 66 P C 0.658 177.863 177.300 -0.159 0.000 1.148 66 P CA 0.731 63.633 63.100 -0.331 0.000 0.822 66 P CB 0.827 32.344 31.700 -0.305 0.000 0.784 67 L N -1.993 119.130 121.223 -0.166 0.000 2.590 67 L HA 0.458 4.798 4.340 0.000 0.000 0.181 67 L C 1.509 178.332 176.870 -0.078 0.000 1.134 67 L CA 1.250 56.041 54.840 -0.082 0.000 0.850 67 L CB -1.048 40.984 42.059 -0.044 0.000 1.172 67 L HN 0.090 nan 8.230 nan 0.000 0.498 80 H N 0.077 119.136 119.070 -0.017 0.000 2.629 80 H HA 0.444 5.000 4.556 0.000 0.000 0.357 80 H C 1.135 176.396 175.328 -0.112 0.000 1.121 80 H CA -0.231 55.773 56.048 -0.072 0.000 1.406 80 H CB 0.834 30.591 29.762 -0.007 0.000 1.456 80 H HN 0.513 nan 8.280 nan 0.000 0.579 81 V N 2.811 122.573 119.914 -0.253 0.000 2.282 81 V HA -0.232 3.888 4.120 0.000 0.000 0.249 81 V C 2.971 179.020 176.094 -0.076 0.000 1.057 81 V CA 2.666 64.798 62.300 -0.280 0.000 1.032 81 V CB -0.928 30.499 31.823 -0.660 0.000 0.645 81 V HN 1.082 nan 8.190 nan 0.000 0.447 82 G N -0.480 108.313 108.800 -0.010 0.000 2.586 82 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 82 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 82 G C 0.626 175.528 174.900 0.003 0.000 1.128 82 G CA 0.488 45.630 45.100 0.071 0.000 0.774 82 G HN 0.529 nan 8.290 nan 0.000 0.543 83 D N 0.635 121.044 120.400 0.014 0.000 2.367 83 D HA 0.119 4.759 4.640 0.000 0.000 0.255 83 D C 1.035 177.258 176.300 -0.129 0.000 1.300 83 D CA -0.165 53.805 54.000 -0.051 0.000 0.959 83 D CB 0.115 40.948 40.800 0.056 0.000 1.064 83 D HN 0.121 nan 8.370 nan 0.000 0.509 84 L N 3.329 124.412 121.223 -0.233 0.000 2.791 84 L HA 0.316 4.656 4.340 0.000 0.000 0.239 84 L C 1.600 178.487 176.870 0.028 0.000 1.203 84 L CA -0.182 54.631 54.840 -0.045 0.000 1.002 84 L CB -0.434 41.613 42.059 -0.021 0.000 1.295 84 L HN 0.630 nan 8.230 nan 0.000 0.504 85 G N 1.001 109.742 108.800 -0.097 0.000 2.527 85 G HA2 -0.259 3.701 3.960 0.000 0.000 0.268 85 G HA3 -0.259 3.701 3.960 0.000 0.000 0.268 85 G C -0.227 174.676 174.900 0.004 0.000 1.175 85 G CA -0.351 44.731 45.100 -0.031 0.000 0.962 85 G HN 0.337 nan 8.290 nan 0.000 0.560 86 N N -0.204 118.517 118.700 0.034 0.000 2.328 86 N HA 0.647 5.387 4.740 0.000 0.000 0.299 86 N C -0.009 175.476 175.510 -0.042 0.000 1.179 86 N CA 0.218 53.290 53.050 0.037 0.000 0.793 86 N CB 2.270 40.767 38.487 0.017 0.000 1.366 86 N HN 1.313 nan 8.380 nan 0.000 0.493 87 V N -1.882 117.978 119.914 -0.091 0.000 2.881 87 V HA 0.755 4.875 4.120 0.000 0.000 0.316 87 V C -0.146 175.921 176.094 -0.045 0.000 1.070 87 V CA -0.425 61.759 62.300 -0.194 0.000 0.976 87 V CB 1.647 33.182 31.823 -0.480 0.000 1.038 87 V HN 0.592 nan 8.190 nan 0.000 0.446 88 T N 2.861 117.387 114.554 -0.047 0.000 2.815 88 T HA 0.762 5.112 4.350 0.000 0.000 0.289 88 T C -0.031 174.681 174.700 0.020 0.000 1.000 88 T CA 0.109 62.206 62.100 -0.005 0.000 0.958 88 T CB 1.134 69.987 68.868 -0.024 0.000 0.944 88 T HN 1.330 nan 8.240 nan 0.000 0.442 89 A N 3.556 126.424 122.820 0.081 0.000 2.301 89 A HA 0.607 4.927 4.320 0.000 0.000 0.298 89 A C 0.487 178.094 177.584 0.038 0.000 1.185 89 A CA -0.835 51.245 52.037 0.072 0.000 0.830 89 A CB 0.192 19.278 19.000 0.143 0.000 1.112 89 A HN 0.873 nan 8.150 nan 0.000 0.508 90 D N 1.898 122.309 120.400 0.019 0.000 2.376 90 D HA 0.123 4.763 4.640 0.000 0.000 0.268 90 D C 0.981 177.290 176.300 0.016 0.000 1.252 90 D CA 0.009 54.016 54.000 0.011 0.000 1.041 90 D CB 0.255 41.057 40.800 0.003 0.000 1.109 90 D HN 0.386 nan 8.370 nan 0.000 0.552 91 K N -1.311 119.094 120.400 0.010 0.000 2.211 91 K HA -0.051 4.269 4.320 0.000 0.000 0.203 91 K C 0.390 176.997 176.600 0.012 0.000 1.050 91 K CA 1.292 57.585 56.287 0.011 0.000 0.945 91 K CB -0.272 32.232 32.500 0.006 0.000 0.732 91 K HN 0.197 nan 8.250 nan 0.000 0.451 92 D N 0.381 120.786 120.400 0.009 0.000 2.434 92 D HA 0.175 4.815 4.640 0.000 0.000 0.232 92 D C 0.594 176.898 176.300 0.007 0.000 1.166 92 D CA 0.577 54.581 54.000 0.007 0.000 0.830 92 D CB 0.258 41.060 40.800 0.003 0.000 0.960 92 D HN 0.450 nan 8.370 nan 0.000 0.497 93 G N 0.094 108.903 108.800 0.014 0.000 2.166 93 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 93 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 93 G C 0.368 175.269 174.900 0.001 0.000 0.986 93 G CA 0.323 45.431 45.100 0.014 0.000 0.683 93 G HN 0.322 nan 8.290 nan 0.000 0.527 94 V N 0.624 120.538 119.914 0.001 0.000 2.347 94 V HA 0.754 4.874 4.120 0.000 0.000 0.280 94 V C 0.557 176.644 176.094 -0.012 0.000 1.021 94 V CA -0.294 62.000 62.300 -0.010 0.000 0.847 94 V CB 1.485 33.302 31.823 -0.010 0.000 0.990 94 V HN 1.051 nan 8.190 nan 0.000 0.444 95 A N 3.978 126.781 122.820 -0.029 0.000 2.258 95 A HA 0.576 4.896 4.320 0.000 0.000 0.316 95 A C -0.296 177.251 177.584 -0.063 0.000 1.279 95 A CA -0.595 51.415 52.037 -0.045 0.000 0.876 95 A CB 0.243 19.204 19.000 -0.065 0.000 1.170 95 A HN 0.764 nan 8.150 nan 0.000 0.520 96 D N 1.850 122.221 120.400 -0.048 0.000 2.225 96 D HA 0.411 5.051 4.640 0.000 0.000 0.248 96 D C -0.551 175.713 176.300 -0.060 0.000 1.096 96 D CA 0.221 54.197 54.000 -0.039 0.000 0.863 96 D CB 2.002 42.795 40.800 -0.011 0.000 1.156 96 D HN 0.210 nan 8.370 nan 0.000 0.450 97 V N 1.611 121.491 119.914 -0.056 0.000 2.459 97 V HA 0.452 4.572 4.120 0.000 0.000 0.295 97 V C 0.077 176.192 176.094 0.035 0.000 1.029 97 V CA -0.486 61.767 62.300 -0.079 0.000 0.874 97 V CB 1.756 33.462 31.823 -0.196 0.000 0.985 97 V HN 0.515 nan 8.190 nan 0.000 0.438 98 S N 5.797 121.516 115.700 0.032 0.000 2.680 98 S HA 0.717 5.188 4.470 0.000 0.000 0.262 98 S C -1.241 173.394 174.600 0.059 0.000 1.138 98 S CA -0.362 57.886 58.200 0.079 0.000 1.072 98 S CB 0.378 63.602 63.200 0.039 0.000 1.097 98 S HN 0.557 nan 8.310 nan 0.000 0.468 99 I N 3.186 123.815 120.570 0.098 0.000 2.647 99 I HA 0.485 4.655 4.170 0.000 0.000 0.295 99 I C -0.419 175.764 176.117 0.110 0.000 1.078 99 I CA -0.596 60.762 61.300 0.097 0.000 1.048 99 I CB 2.282 40.364 38.000 0.137 0.000 1.239 99 I HN 0.617 nan 8.210 nan 0.000 0.421 100 E N 4.399 124.650 120.200 0.085 0.000 2.158 100 E HA 0.419 4.769 4.350 0.000 0.000 0.271 100 E C -1.713 174.941 176.600 0.090 0.000 0.911 100 E CA -0.510 55.943 56.400 0.088 0.000 0.767 100 E CB 1.715 31.450 29.700 0.057 0.000 1.120 100 E HN 0.563 nan 8.360 nan 0.000 0.405 101 D N 1.928 122.394 120.400 0.110 0.000 2.780 101 D HA 0.287 4.927 4.640 0.000 0.000 0.242 101 D C -0.658 175.702 176.300 0.100 0.000 1.135 101 D CA -0.516 53.546 54.000 0.103 0.000 0.859 101 D CB 1.907 42.778 40.800 0.118 0.000 1.530 101 D HN 0.243 nan 8.370 nan 0.000 0.493 102 S N 1.428 117.178 115.700 0.084 0.000 2.568 102 S HA 0.137 4.607 4.470 0.000 0.000 0.232 102 S C 0.926 175.585 174.600 0.098 0.000 0.975 102 S CA -0.279 57.969 58.200 0.080 0.000 0.949 102 S CB 0.574 63.809 63.200 0.058 0.000 0.829 102 S HN 0.394 nan 8.310 nan 0.000 0.479 103 V N 1.388 121.373 119.914 0.119 0.000 2.806 103 V HA 0.298 4.418 4.120 0.000 0.000 0.239 103 V C 0.896 177.137 176.094 0.244 0.000 1.113 103 V CA 0.095 62.497 62.300 0.170 0.000 1.137 103 V CB -0.210 31.669 31.823 0.094 0.000 0.865 103 V HN 0.544 nan 8.190 nan 0.000 0.482 104 I N -0.654 120.017 120.570 0.167 0.000 2.938 104 I HA 0.473 4.643 4.170 0.000 0.000 0.285 104 I C 0.132 176.355 176.117 0.177 0.000 1.182 104 I CA 0.632 62.041 61.300 0.181 0.000 1.388 104 I CB 0.722 38.804 38.000 0.137 0.000 1.390 104 I HN 0.133 nan 8.210 nan 0.000 0.600 105 S N 3.123 118.922 115.700 0.164 0.000 2.588 105 S HA 0.546 5.016 4.470 0.000 0.000 0.275 105 S C 0.150 174.775 174.600 0.042 0.000 1.130 105 S CA -0.918 57.346 58.200 0.107 0.000 0.855 105 S CB 1.692 64.954 63.200 0.103 0.000 1.116 105 S HN 0.717 nan 8.310 nan 0.000 0.472 106 L N 2.340 123.579 121.223 0.025 0.000 2.592 106 L HA 0.289 4.629 4.340 0.000 0.000 0.227 106 L C 0.569 177.432 176.870 -0.011 0.000 1.127 106 L CA 0.085 54.913 54.840 -0.019 0.000 0.884 106 L CB -0.247 41.814 42.059 0.003 0.000 1.065 106 L HN 0.710 nan 8.230 nan 0.000 0.457 107 S N -2.110 113.598 115.700 0.013 0.000 2.688 107 S HA 0.785 5.255 4.470 0.000 0.000 0.275 107 S C 0.063 174.680 174.600 0.029 0.000 1.175 107 S CA -0.166 58.042 58.200 0.013 0.000 0.818 107 S CB 1.915 65.121 63.200 0.010 0.000 1.157 107 S HN 0.275 nan 8.310 nan 0.000 0.482 108 G N 1.436 110.251 108.800 0.024 0.000 2.601 108 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 108 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 108 G C 0.210 175.152 174.900 0.070 0.000 1.294 108 G CA 0.938 46.056 45.100 0.029 0.000 0.912 108 G HN 1.221 nan 8.290 nan 0.000 0.574 109 D N -1.113 119.331 120.400 0.074 0.000 2.269 109 D HA 0.010 4.650 4.640 0.000 0.000 0.208 109 D C 1.805 178.323 176.300 0.362 0.000 0.963 109 D CA 1.705 55.801 54.000 0.161 0.000 0.864 109 D CB -0.158 40.705 40.800 0.105 0.000 0.936 109 D HN 0.615 nan 8.370 nan 0.000 0.505 110 H N -0.982 118.169 119.070 0.135 0.000 2.520 110 H HA 0.187 4.743 4.556 -0.000 0.000 0.284 110 H C 0.210 175.688 175.328 0.250 0.000 1.037 110 H CA -0.848 55.337 56.048 0.228 0.000 1.168 110 H CB 0.149 29.983 29.762 0.119 0.000 1.497 110 H HN 0.132 nan 8.280 nan 0.000 0.547 111 C N 2.608 122.046 119.300 0.229 0.000 2.590 111 C HA 0.002 4.462 4.460 0.000 0.000 0.411 111 C C 2.081 176.978 174.990 -0.154 0.000 1.420 111 C CA -0.136 58.906 59.018 0.039 0.000 1.643 111 C CB -1.440 26.302 27.740 0.002 0.000 2.528 111 C HN 0.694 nan 8.230 nan 0.000 0.606 112 I N 4.763 125.200 120.570 -0.222 0.000 3.968 112 I HA 0.319 4.489 4.170 0.000 0.000 0.328 112 I C 0.597 176.489 176.117 -0.376 0.000 1.290 112 I CA -0.106 60.949 61.300 -0.409 0.000 1.163 112 I CB -0.320 37.470 38.000 -0.349 0.000 1.024 112 I HN 0.506 nan 8.210 nan 0.000 0.413 113 I N 4.018 124.420 120.570 -0.281 0.000 2.742 113 I HA 0.088 4.258 4.170 0.000 0.000 0.287 113 I C 1.427 177.433 176.117 -0.186 0.000 1.186 113 I CA 1.423 62.589 61.300 -0.224 0.000 1.417 113 I CB 0.010 37.919 38.000 -0.151 0.000 1.377 113 I HN 0.592 nan 8.210 nan 0.000 0.556 114 G N 5.009 113.712 108.800 -0.162 0.000 2.175 114 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 114 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 114 G C 0.365 175.189 174.900 -0.127 0.000 0.982 114 G CA -0.409 44.623 45.100 -0.113 0.000 0.641 114 G HN 0.603 nan 8.290 nan 0.000 0.527 115 R N -0.418 119.961 120.500 -0.201 0.000 2.843 115 R HA 0.684 5.024 4.340 0.000 0.000 0.232 115 R C -0.476 175.744 176.300 -0.133 0.000 1.305 115 R CA -0.341 55.637 56.100 -0.203 0.000 1.096 115 R CB 0.646 30.703 30.300 -0.406 0.000 1.455 115 R HN 0.114 nan 8.270 nan 0.000 0.520 116 T N 1.830 116.337 114.554 -0.078 0.000 2.767 116 T HA 0.263 4.613 4.350 0.000 0.000 0.284 116 T C -0.628 174.068 174.700 -0.006 0.000 0.973 116 T CA -0.570 61.511 62.100 -0.033 0.000 0.996 116 T CB 0.896 69.761 68.868 -0.006 0.000 0.927 116 T HN 0.150 nan 8.240 nan 0.000 0.456 117 L N 5.363 126.579 121.223 -0.013 0.000 2.305 117 L HA 0.621 4.961 4.340 0.000 0.000 0.281 117 L C -0.906 175.974 176.870 0.016 0.000 1.085 117 L CA -0.012 54.827 54.840 -0.003 0.000 0.813 117 L CB 0.721 42.802 42.059 0.037 0.000 1.157 117 L HN 0.424 nan 8.230 nan 0.000 0.436 118 V N 5.753 125.699 119.914 0.054 0.000 2.577 118 V HA 0.363 4.483 4.120 0.000 0.000 0.303 118 V C -0.638 175.571 176.094 0.193 0.000 1.042 118 V CA -0.804 61.512 62.300 0.026 0.000 0.872 118 V CB 1.888 33.601 31.823 -0.184 0.000 0.998 118 V HN 0.539 nan 8.190 nan 0.000 0.423 119 V N 5.635 125.650 119.914 0.167 0.000 2.364 119 V HA 0.466 4.586 4.120 0.000 0.000 0.272 119 V C 0.114 176.286 176.094 0.130 0.000 1.036 119 V CA -0.107 62.355 62.300 0.269 0.000 0.880 119 V CB 0.613 32.550 31.823 0.189 0.000 0.991 119 V HN 0.876 nan 8.190 nan 0.000 0.460 120 H N 3.806 123.009 119.070 0.222 0.000 2.508 120 H HA 0.190 4.746 4.556 -0.000 0.000 0.358 120 H C 0.756 176.216 175.328 0.220 0.000 1.212 120 H CA 0.296 56.466 56.048 0.203 0.000 1.356 120 H CB 1.713 31.627 29.762 0.254 0.000 1.525 120 H HN 0.814 nan 8.280 nan 0.000 0.578 121 E N 1.274 121.655 120.200 0.302 0.000 2.038 121 E HA -0.123 4.227 4.350 0.000 0.000 0.195 121 E C -0.128 176.687 176.600 0.358 0.000 1.000 121 E CA 1.119 57.685 56.400 0.277 0.000 0.803 121 E CB 0.382 30.186 29.700 0.174 0.000 0.750 121 E HN 0.253 nan 8.360 nan 0.000 0.448 122 K N -0.400 120.151 120.400 0.252 0.000 2.166 122 K HA 0.645 4.965 4.320 0.000 0.000 0.245 122 K C -0.276 176.390 176.600 0.109 0.000 0.967 122 K CA -0.189 56.177 56.287 0.132 0.000 0.863 122 K CB 1.564 34.121 32.500 0.094 0.000 1.107 122 K HN 0.385 nan 8.250 nan 0.000 0.436 123 A N 1.256 124.080 122.820 0.006 0.000 2.555 123 A HA 0.117 4.437 4.320 0.000 0.000 0.233 123 A C 0.413 178.031 177.584 0.056 0.000 1.060 123 A CA 0.079 52.124 52.037 0.013 0.000 0.759 123 A CB -0.267 18.714 19.000 -0.031 0.000 0.995 123 A HN 0.815 nan 8.150 nan 0.000 0.506 142 S N -0.636 115.170 115.700 0.176 0.000 2.580 142 S HA 0.291 4.761 4.470 0.000 0.000 0.261 142 S C 0.343 174.973 174.600 0.050 0.000 1.366 142 S CA 0.194 58.458 58.200 0.106 0.000 0.996 142 S CB 0.437 63.675 63.200 0.063 0.000 0.902 142 S HN 0.638 nan 8.310 nan 0.000 0.566 143 R N 1.855 122.321 120.500 -0.057 0.000 2.204 143 R HA 0.347 4.687 4.340 0.000 0.000 0.341 143 R C 0.852 177.077 176.300 -0.124 0.000 1.035 143 R CA -0.323 55.650 56.100 -0.212 0.000 0.887 143 R CB 0.439 30.572 30.300 -0.278 0.000 1.114 143 R HN 0.636 nan 8.270 nan 0.000 0.473 144 L N 1.396 122.559 121.223 -0.100 0.000 2.027 144 L HA 0.037 4.377 4.340 0.000 0.000 0.206 144 L C 0.933 177.762 176.870 -0.068 0.000 1.074 144 L CA 1.033 55.832 54.840 -0.067 0.000 0.745 144 L CB -0.162 41.854 42.059 -0.071 0.000 0.898 144 L HN 0.597 nan 8.230 nan 0.000 0.433 145 A N -1.553 121.223 122.820 -0.073 0.000 2.604 145 A HA 0.596 4.916 4.320 0.000 0.000 0.295 145 A C -1.008 176.546 177.584 -0.050 0.000 1.067 145 A CA -0.487 51.519 52.037 -0.052 0.000 0.683 145 A CB 1.234 20.215 19.000 -0.033 0.000 1.281 145 A HN 0.309 nan 8.150 nan 0.000 0.407 146 c N -1.081 117.495 118.600 -0.041 0.000 3.336 146 c HA 1.073 5.643 4.570 0.000 0.000 0.339 146 c C 0.114 174.194 174.090 -0.017 0.000 1.468 146 c CA -0.220 56.088 56.329 -0.035 0.000 1.287 146 c CB 1.176 43.639 42.510 -0.078 0.000 1.682 146 c HN 2.590 nan 8.230 nan 0.000 0.451 147 G N -0.323 108.471 108.800 -0.011 0.000 2.596 147 G HA2 0.573 4.533 3.960 0.000 0.000 0.296 147 G HA3 0.573 4.533 3.960 0.000 0.000 0.296 147 G C -1.595 173.298 174.900 -0.012 0.000 1.513 147 G CA -0.352 44.745 45.100 -0.005 0.000 0.851 147 G HN 1.362 nan 8.290 nan 0.000 0.548 148 V N 1.991 121.893 119.914 -0.019 0.000 2.555 148 V HA 0.269 4.389 4.120 0.000 0.000 0.286 148 V C 0.862 176.927 176.094 -0.047 0.000 1.044 148 V CA -0.296 61.983 62.300 -0.036 0.000 1.026 148 V CB 1.095 32.900 31.823 -0.031 0.000 0.981 148 V HN 0.563 nan 8.190 nan 0.000 0.480 149 I N 4.392 124.905 120.570 -0.095 0.000 2.517 149 I HA 0.406 4.576 4.170 0.000 0.000 0.285 149 I C 0.995 177.040 176.117 -0.119 0.000 1.106 149 I CA 0.663 61.881 61.300 -0.137 0.000 1.402 149 I CB 0.411 38.221 38.000 -0.316 0.000 1.399 149 I HN 0.755 nan 8.210 nan 0.000 0.535 150 G N 6.428 115.185 108.800 -0.071 0.000 2.453 150 G HA2 0.656 4.616 3.960 0.000 0.000 0.323 150 G HA3 0.656 4.616 3.960 0.000 0.000 0.323 150 G C -0.502 174.372 174.900 -0.044 0.000 1.198 150 G CA -0.838 44.229 45.100 -0.055 0.000 0.959 150 G HN 0.482 nan 8.290 nan 0.000 0.482 151 I N 1.269 121.817 120.570 -0.038 0.000 2.683 151 I HA 0.281 4.451 4.170 0.000 0.000 0.286 151 I C 0.953 177.067 176.117 -0.004 0.000 1.175 151 I CA 0.352 61.639 61.300 -0.022 0.000 1.429 151 I CB 0.934 38.923 38.000 -0.019 0.000 1.371 151 I HN 0.504 nan 8.210 nan 0.000 0.569 152 A N 6.366 129.192 122.820 0.010 0.000 2.354 152 A HA 0.491 4.811 4.320 0.000 0.000 0.321 152 A C -0.308 177.291 177.584 0.026 0.000 1.125 152 A CA -0.591 51.457 52.037 0.018 0.000 0.799 152 A CB 1.318 20.333 19.000 0.025 0.000 1.293 152 A HN 0.717 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.816 119.800 0.026 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481