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 3gzq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKVVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPXXXXX XXXXXXXXHV GDLGNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHC IIGRTLVVHE KADDXXXXXX XXXXXXXXXX SRLAcGVIGI DATA SEQUENCE AQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.760 174.700 0.100 0.000 1.109 2 T CA 0.000 62.141 62.100 0.068 0.000 1.349 2 T CB 0.000 68.900 68.868 0.054 0.000 0.612 3 K N 1.887 122.342 120.400 0.092 0.000 2.443 3 K HA 0.843 5.163 4.320 -0.001 0.000 0.252 3 K C -0.631 176.015 176.600 0.076 0.000 0.933 3 K CA -0.965 55.394 56.287 0.120 0.000 0.792 3 K CB 2.559 35.136 32.500 0.128 0.000 1.185 3 K HN 0.494 nan 8.250 nan 0.000 0.425 4 V N -1.005 118.962 119.914 0.089 0.000 3.141 4 V HA 0.800 4.920 4.120 -0.001 0.000 0.312 4 V C -1.164 174.979 176.094 0.081 0.000 1.157 4 V CA -0.804 61.520 62.300 0.040 0.000 1.041 4 V CB 1.965 33.754 31.823 -0.058 0.000 1.071 4 V HN 0.511 nan 8.190 nan 0.000 0.441 5 V N 0.757 120.698 119.914 0.045 0.000 3.049 5 V HA 0.817 4.937 4.120 -0.001 0.000 0.309 5 V C -1.205 174.919 176.094 0.051 0.000 1.148 5 V CA -0.089 62.236 62.300 0.041 0.000 0.990 5 V CB 2.016 33.825 31.823 -0.024 0.000 1.039 5 V HN 1.534 nan 8.190 nan 0.000 0.430 6 C N 5.042 124.384 119.300 0.071 0.000 2.551 6 C HA 0.766 5.225 4.460 -0.001 0.000 0.332 6 C C -0.870 174.137 174.990 0.028 0.000 1.139 6 C CA -0.351 58.702 59.018 0.059 0.000 1.328 6 C CB 0.867 28.688 27.740 0.133 0.000 1.903 6 C HN 0.793 nan 8.230 nan 0.000 0.459 7 V N 7.566 127.485 119.914 0.009 0.000 2.350 7 V HA 0.361 4.480 4.120 -0.001 0.000 0.276 7 V C 0.093 176.191 176.094 0.006 0.000 1.028 7 V CA -0.205 62.094 62.300 0.000 0.000 0.860 7 V CB 1.155 32.972 31.823 -0.009 0.000 0.990 7 V HN 0.738 nan 8.190 nan 0.000 0.453 8 L N 6.244 127.474 121.223 0.012 0.000 2.290 8 L HA 0.545 4.885 4.340 -0.001 0.000 0.284 8 L C 0.184 177.051 176.870 -0.004 0.000 1.078 8 L CA -0.043 54.805 54.840 0.014 0.000 0.815 8 L CB 0.604 42.683 42.059 0.034 0.000 1.162 8 L HN 0.575 nan 8.230 nan 0.000 0.435 9 K N 1.866 122.261 120.400 -0.009 0.000 2.508 9 K HA 0.810 5.130 4.320 -0.001 0.000 0.260 9 K C -0.340 176.248 176.600 -0.020 0.000 0.949 9 K CA -0.762 55.515 56.287 -0.016 0.000 0.834 9 K CB 2.681 35.172 32.500 -0.015 0.000 1.365 9 K HN 0.704 nan 8.250 nan 0.000 0.437 10 G N -0.049 108.737 108.800 -0.023 0.000 2.815 10 G HA2 0.162 4.122 3.960 -0.001 0.000 0.305 10 G HA3 0.162 4.122 3.960 -0.001 0.000 0.305 10 G C -0.673 174.213 174.900 -0.024 0.000 1.277 10 G CA -0.392 44.693 45.100 -0.026 0.000 0.795 10 G HN 0.490 nan 8.290 nan 0.000 0.528 11 D N -0.405 119.981 120.400 -0.024 0.000 2.333 11 D HA 0.168 4.808 4.640 -0.001 0.000 0.208 11 D C 1.476 177.764 176.300 -0.020 0.000 0.984 11 D CA 1.045 55.033 54.000 -0.020 0.000 0.873 11 D CB 0.684 41.473 40.800 -0.019 0.000 0.935 11 D HN 0.418 nan 8.370 nan 0.000 0.521 12 G N 0.864 109.649 108.800 -0.024 0.000 3.099 12 G HA2 0.295 4.254 3.960 -0.001 0.000 0.151 12 G HA3 0.295 4.254 3.960 -0.001 0.000 0.151 12 G C -1.673 173.212 174.900 -0.026 0.000 1.265 12 G CA -0.424 44.662 45.100 -0.023 0.000 0.981 12 G HN -0.081 nan 8.290 nan 0.000 0.601 13 P HA 0.182 nan 4.420 nan 0.000 0.255 13 P C 0.060 177.336 177.300 -0.040 0.000 1.248 13 P CA 0.014 63.095 63.100 -0.030 0.000 0.807 13 P CB 0.341 32.024 31.700 -0.028 0.000 1.150 14 V N 2.944 122.828 119.914 -0.049 0.000 2.470 14 V HA 0.157 4.277 4.120 -0.001 0.000 0.276 14 V C 0.499 176.565 176.094 -0.047 0.000 1.040 14 V CA 0.224 62.487 62.300 -0.062 0.000 1.008 14 V CB 0.149 31.923 31.823 -0.082 0.000 0.990 14 V HN 0.297 nan 8.190 nan 0.000 0.477 15 Q N 3.884 123.656 119.800 -0.047 0.000 2.435 15 Q HA 0.842 5.182 4.340 -0.001 0.000 0.282 15 Q C -0.565 175.413 176.000 -0.037 0.000 1.020 15 Q CA -0.900 54.883 55.803 -0.034 0.000 0.820 15 Q CB 2.761 31.482 28.738 -0.028 0.000 1.436 15 Q HN 0.787 nan 8.270 nan 0.000 0.395 16 G N 0.736 109.520 108.800 -0.026 0.000 2.506 16 G HA2 0.568 4.528 3.960 -0.001 0.000 0.292 16 G HA3 0.568 4.528 3.960 -0.001 0.000 0.292 16 G C -1.781 173.104 174.900 -0.025 0.000 1.425 16 G CA -0.857 44.224 45.100 -0.032 0.000 0.788 16 G HN 0.553 nan 8.290 nan 0.000 0.490 17 I N 0.933 121.477 120.570 -0.044 0.000 2.466 17 I HA 0.433 4.602 4.170 -0.001 0.000 0.289 17 I C -0.859 175.191 176.117 -0.112 0.000 1.026 17 I CA -0.818 60.446 61.300 -0.061 0.000 1.078 17 I CB 1.970 39.930 38.000 -0.067 0.000 1.249 17 I HN 0.147 nan 8.210 nan 0.000 0.429 18 I N 5.593 126.097 120.570 -0.110 0.000 2.436 18 I HA 0.386 4.555 4.170 -0.001 0.000 0.289 18 I C -0.454 175.452 176.117 -0.351 0.000 1.010 18 I CA -0.633 60.532 61.300 -0.224 0.000 1.098 18 I CB 1.634 39.596 38.000 -0.064 0.000 1.266 18 I HN 0.538 nan 8.210 nan 0.000 0.434 19 N N 5.727 123.969 118.700 -0.765 0.000 2.456 19 N HA 0.614 5.354 4.740 -0.001 0.000 0.296 19 N C -1.245 173.707 175.510 -0.931 0.000 1.102 19 N CA -0.281 52.205 53.050 -0.940 0.000 0.924 19 N CB 2.272 39.637 38.487 -1.870 0.000 1.186 19 N HN 0.227 nan 8.380 nan 0.000 0.492 20 F N 0.122 119.851 119.950 -0.367 0.000 2.551 20 F HA 0.393 4.919 4.527 -0.001 0.000 0.316 20 F C 0.394 176.272 175.800 0.130 0.000 1.089 20 F CA -0.760 57.218 58.000 -0.038 0.000 0.915 20 F CB 2.077 41.070 39.000 -0.013 0.000 1.186 20 F HN 0.330 nan 8.300 nan 0.000 0.456 21 E N 1.996 122.490 120.200 0.490 0.000 2.308 21 E HA 0.357 4.707 4.350 -0.001 0.000 0.275 21 E C -1.865 174.888 176.600 0.256 0.000 0.890 21 E CA -0.715 55.909 56.400 0.374 0.000 0.754 21 E CB 2.285 32.254 29.700 0.449 0.000 1.207 21 E HN 0.732 nan 8.360 nan 0.000 0.426 22 Q N 3.840 123.745 119.800 0.175 0.000 2.275 22 Q HA 0.281 4.621 4.340 -0.001 0.000 0.266 22 Q C -0.230 175.824 176.000 0.089 0.000 1.002 22 Q CA -0.398 55.481 55.803 0.125 0.000 0.761 22 Q CB 1.345 30.150 28.738 0.112 0.000 1.255 22 Q HN 0.550 nan 8.270 nan 0.000 0.446 23 K N 1.588 122.030 120.400 0.070 0.000 2.167 23 K HA -0.016 4.304 4.320 -0.001 0.000 0.203 23 K C 0.139 176.763 176.600 0.040 0.000 1.052 23 K CA 0.973 57.290 56.287 0.050 0.000 0.956 23 K CB 0.390 32.911 32.500 0.035 0.000 0.735 23 K HN 0.623 nan 8.250 nan 0.000 0.451 24 E N -0.541 119.683 120.200 0.040 0.000 2.383 24 E HA 0.131 4.480 4.350 -0.001 0.000 0.275 24 E C 0.038 176.657 176.600 0.032 0.000 0.918 24 E CA -0.379 56.040 56.400 0.031 0.000 0.764 24 E CB 1.687 31.400 29.700 0.023 0.000 1.252 24 E HN -0.065 nan 8.360 nan 0.000 0.449 25 S N 1.784 117.499 115.700 0.024 0.000 2.419 25 S HA -0.211 4.259 4.470 -0.001 0.000 0.233 25 S C 1.087 175.697 174.600 0.017 0.000 1.016 25 S CA 1.522 59.735 58.200 0.022 0.000 0.974 25 S CB -0.562 62.647 63.200 0.014 0.000 0.786 25 S HN 0.688 nan 8.310 nan 0.000 0.492 26 N N 1.679 120.386 118.700 0.013 0.000 2.251 26 N HA 0.250 4.990 4.740 -0.001 0.000 0.217 26 N C 0.377 175.897 175.510 0.017 0.000 1.124 26 N CA 0.228 53.281 53.050 0.006 0.000 0.843 26 N CB -0.097 38.388 38.487 -0.002 0.000 1.024 26 N HN 0.437 nan 8.380 nan 0.000 0.501 27 G N 0.464 109.282 108.800 0.030 0.000 2.521 27 G HA2 0.571 4.531 3.960 -0.001 0.000 0.323 27 G HA3 0.571 4.531 3.960 -0.001 0.000 0.323 27 G C -2.903 172.030 174.900 0.055 0.000 1.211 27 G CA -1.496 43.627 45.100 0.037 0.000 0.979 27 G HN 0.040 nan 8.290 nan 0.000 0.490 28 P HA 0.229 nan 4.420 nan 0.000 0.269 28 P C -0.414 176.949 177.300 0.105 0.000 1.215 28 P CA -0.334 62.813 63.100 0.079 0.000 0.780 28 P CB 1.018 32.757 31.700 0.066 0.000 0.898 29 V N 2.930 122.927 119.914 0.139 0.000 2.394 29 V HA 0.246 4.366 4.120 -0.001 0.000 0.282 29 V C 0.453 176.668 176.094 0.203 0.000 1.031 29 V CA -0.521 61.894 62.300 0.192 0.000 0.881 29 V CB 0.989 32.958 31.823 0.243 0.000 0.982 29 V HN 0.402 nan 8.190 nan 0.000 0.451 30 K N 4.623 125.157 120.400 0.223 0.000 2.276 30 K HA 0.509 4.829 4.320 -0.001 0.000 0.283 30 K C -1.032 175.775 176.600 0.344 0.000 1.044 30 K CA -0.055 56.374 56.287 0.237 0.000 0.944 30 K CB 1.177 33.774 32.500 0.162 0.000 1.012 30 K HN 0.436 nan 8.250 nan 0.000 0.472 31 V N 6.145 126.202 119.914 0.239 0.000 2.483 31 V HA 0.631 4.750 4.120 -0.001 0.000 0.297 31 V C -1.227 174.976 176.094 0.181 0.000 1.027 31 V CA -0.654 61.639 62.300 -0.011 0.000 0.855 31 V CB 0.497 32.217 31.823 -0.173 0.000 0.995 31 V HN 0.938 nan 8.190 nan 0.000 0.424 32 W N 3.499 124.675 121.300 -0.206 0.000 3.217 32 W HA 0.938 5.598 4.660 -0.001 0.000 0.323 32 W C -0.145 176.306 176.519 -0.113 0.000 1.216 32 W CA -0.070 57.202 57.345 -0.121 0.000 1.194 32 W CB 1.472 30.888 29.460 -0.074 0.000 1.397 32 W HN 0.982 nan 8.180 nan 0.000 0.537 33 G N 0.568 109.345 108.800 -0.038 0.000 2.367 33 G HA2 0.451 4.410 3.960 -0.001 0.000 0.272 33 G HA3 0.451 4.410 3.960 -0.001 0.000 0.272 33 G C -1.631 173.234 174.900 -0.058 0.000 1.271 33 G CA -0.209 44.819 45.100 -0.120 0.000 0.893 33 G HN 1.042 nan 8.290 nan 0.000 0.485 34 S N -1.206 114.447 115.700 -0.078 0.000 2.556 34 S HA 0.789 5.259 4.470 -0.001 0.000 0.271 34 S C -1.390 173.158 174.600 -0.087 0.000 1.135 34 S CA -0.636 57.520 58.200 -0.073 0.000 0.858 34 S CB 1.223 64.399 63.200 -0.040 0.000 1.114 34 S HN 0.758 nan 8.310 nan 0.000 0.468 35 I N 2.980 123.487 120.570 -0.105 0.000 2.582 35 I HA 0.517 4.686 4.170 -0.001 0.000 0.292 35 I C -0.425 175.637 176.117 -0.093 0.000 1.066 35 I CA -0.721 60.517 61.300 -0.104 0.000 1.053 35 I CB 2.254 40.165 38.000 -0.149 0.000 1.241 35 I HN 0.452 nan 8.210 nan 0.000 0.421 36 K N 2.515 122.869 120.400 -0.077 0.000 2.352 36 K HA 0.705 5.025 4.320 -0.001 0.000 0.240 36 K C 0.531 177.087 176.600 -0.074 0.000 1.017 36 K CA -0.582 55.665 56.287 -0.066 0.000 0.851 36 K CB 1.835 34.307 32.500 -0.046 0.000 1.261 36 K HN 0.866 nan 8.250 nan 0.000 0.451 37 G N 0.519 109.282 108.800 -0.062 0.000 2.143 37 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.249 37 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.249 37 G C -0.143 174.707 174.900 -0.083 0.000 0.981 37 G CA 0.001 45.065 45.100 -0.060 0.000 0.665 37 G HN 0.298 nan 8.290 nan 0.000 0.528 38 L N 1.294 122.449 121.223 -0.113 0.000 2.399 38 L HA 0.583 4.922 4.340 -0.001 0.000 0.265 38 L C 1.520 178.372 176.870 -0.030 0.000 1.089 38 L CA -0.312 54.421 54.840 -0.178 0.000 0.802 38 L CB 1.084 42.938 42.059 -0.342 0.000 1.180 38 L HN 0.337 nan 8.230 nan 0.000 0.454 39 T N -1.655 112.943 114.554 0.074 0.000 2.919 39 T HA 0.083 4.433 4.350 -0.001 0.000 0.302 39 T C 0.050 174.882 174.700 0.220 0.000 1.031 39 T CA -0.732 61.461 62.100 0.154 0.000 1.127 39 T CB 0.815 69.787 68.868 0.174 0.000 0.952 39 T HN 0.639 nan 8.240 nan 0.000 0.540 40 E N 1.412 121.676 120.200 0.107 0.000 2.502 40 E HA 0.365 4.715 4.350 -0.001 0.000 0.261 40 E C 0.838 177.478 176.600 0.065 0.000 0.974 40 E CA 0.909 57.355 56.400 0.078 0.000 0.936 40 E CB -0.528 29.195 29.700 0.037 0.000 0.926 40 E HN 1.142 nan 8.360 nan 0.000 0.459 41 G N 2.565 111.393 108.800 0.048 0.000 2.352 41 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.324 41 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.324 41 G C -1.007 173.848 174.900 -0.074 0.000 1.249 41 G CA -0.534 44.550 45.100 -0.027 0.000 1.053 41 G HN 0.555 nan 8.290 nan 0.000 0.492 42 L N 1.392 122.507 121.223 -0.180 0.000 2.350 42 L HA 0.596 4.935 4.340 -0.001 0.000 0.275 42 L C 0.060 176.687 176.870 -0.405 0.000 1.099 42 L CA -0.714 54.027 54.840 -0.164 0.000 0.808 42 L CB 1.181 43.189 42.059 -0.085 0.000 1.149 42 L HN 0.558 nan 8.230 nan 0.000 0.442 43 H N 1.626 120.706 119.070 0.017 0.000 2.759 43 H HA 0.233 4.789 4.556 -0.000 0.000 0.354 43 H C -0.044 175.315 175.328 0.051 0.000 1.074 43 H CA -0.677 55.401 56.048 0.050 0.000 1.226 43 H CB 2.033 31.809 29.762 0.023 0.000 1.648 43 H HN 0.759 nan 8.280 nan 0.000 0.529 44 G N 1.537 110.455 108.800 0.196 0.000 2.491 44 G HA2 0.194 4.153 3.960 -0.001 0.000 0.238 44 G HA3 0.194 4.153 3.960 -0.001 0.000 0.238 44 G C -1.001 173.825 174.900 -0.124 0.000 1.277 44 G CA 0.140 45.263 45.100 0.039 0.000 0.851 44 G HN 0.356 nan 8.290 nan 0.000 0.573 45 F N 2.008 121.532 119.950 -0.709 0.000 2.612 45 F HA 0.490 5.017 4.527 -0.001 0.000 0.332 45 F C -0.593 174.877 175.800 -0.550 0.000 1.167 45 F CA -1.148 56.583 58.000 -0.449 0.000 0.970 45 F CB 1.283 40.187 39.000 -0.161 0.000 1.234 45 F HN 0.607 nan 8.300 nan 0.000 0.453 46 H N 3.164 122.140 119.070 -0.158 0.000 2.894 46 H HA 0.625 5.181 4.556 -0.001 0.000 0.367 46 H C -1.173 174.030 175.328 -0.209 0.000 1.144 46 H CA -1.247 54.636 56.048 -0.276 0.000 1.180 46 H CB 2.126 31.532 29.762 -0.594 0.000 1.758 46 H HN 0.246 nan 8.280 nan 0.000 0.541 47 V N 3.465 123.330 119.914 -0.082 0.000 2.461 47 V HA 0.117 4.237 4.120 -0.001 0.000 0.275 47 V C 0.248 176.307 176.094 -0.057 0.000 1.047 47 V CA -0.321 61.952 62.300 -0.046 0.000 0.955 47 V CB 0.323 32.113 31.823 -0.055 0.000 0.988 47 V HN 0.758 nan 8.190 nan 0.000 0.471 48 H N 2.553 121.555 119.070 -0.113 0.000 2.544 48 H HA 0.262 4.818 4.556 -0.000 0.000 0.342 48 H C 0.786 176.019 175.328 -0.159 0.000 1.185 48 H CA -0.513 55.480 56.048 -0.092 0.000 1.264 48 H CB 2.337 32.066 29.762 -0.055 0.000 1.607 48 H HN 0.745 nan 8.280 nan 0.000 0.550 49 E N 1.560 121.682 120.200 -0.130 0.000 2.077 49 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 49 E C -0.465 175.826 176.600 -0.515 0.000 0.989 49 E CA 1.047 57.202 56.400 -0.408 0.000 0.800 49 E CB 0.270 29.504 29.700 -0.778 0.000 0.746 49 E HN 0.234 nan 8.360 nan 0.000 0.452 50 F N -0.661 119.302 119.950 0.022 0.000 2.443 50 F HA 0.419 4.945 4.527 -0.001 0.000 0.335 50 F C 0.964 176.739 175.800 -0.041 0.000 1.104 50 F CA -0.835 57.156 58.000 -0.016 0.000 1.013 50 F CB 1.781 40.784 39.000 0.006 0.000 1.136 50 F HN -0.140 nan 8.300 nan 0.000 0.470 51 G N 1.226 110.104 108.800 0.129 0.000 3.574 51 G HA2 0.063 4.023 3.960 -0.001 0.000 0.262 51 G HA3 0.063 4.023 3.960 -0.001 0.000 0.262 51 G C -0.682 174.246 174.900 0.047 0.000 1.231 51 G CA -0.133 44.990 45.100 0.039 0.000 1.608 51 G HN 0.509 nan 8.290 nan 0.000 0.628 52 D N 0.287 120.735 120.400 0.081 0.000 2.441 52 D HA 0.093 4.733 4.640 -0.001 0.000 0.231 52 D C 0.145 176.456 176.300 0.019 0.000 1.073 52 D CA -0.529 53.491 54.000 0.033 0.000 0.850 52 D CB 0.546 41.352 40.800 0.009 0.000 1.062 52 D HN 0.242 nan 8.370 nan 0.000 0.524 53 N N 2.599 121.299 118.700 -0.000 0.000 2.273 53 N HA -0.058 4.681 4.740 -0.001 0.000 0.231 53 N C 1.063 176.566 175.510 -0.012 0.000 1.134 53 N CA 0.050 53.096 53.050 -0.007 0.000 0.856 53 N CB 0.501 38.981 38.487 -0.012 0.000 1.068 53 N HN 0.393 nan 8.380 nan 0.000 0.510 54 T N -2.773 111.773 114.554 -0.015 0.000 2.962 54 T HA 0.029 4.379 4.350 -0.001 0.000 0.270 54 T C 1.094 175.785 174.700 -0.015 0.000 1.088 54 T CA 0.748 62.837 62.100 -0.018 0.000 1.127 54 T CB 0.013 68.865 68.868 -0.026 0.000 0.883 54 T HN 0.170 nan 8.240 nan 0.000 0.493 55 A N 0.477 123.289 122.820 -0.012 0.000 2.985 55 A HA 0.751 5.071 4.320 -0.001 0.000 0.303 55 A C 1.265 178.843 177.584 -0.009 0.000 1.048 55 A CA -0.053 51.979 52.037 -0.009 0.000 1.016 55 A CB -0.790 18.206 19.000 -0.006 0.000 1.118 55 A HN 1.018 nan 8.150 nan 0.000 0.529 56 G N -0.274 108.518 108.800 -0.013 0.000 2.596 56 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.295 56 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.295 56 G C 1.142 176.030 174.900 -0.021 0.000 1.240 56 G CA 0.487 45.577 45.100 -0.017 0.000 0.985 56 G HN 0.953 nan 8.290 nan 0.000 0.555 57 c N 0.458 119.039 118.600 -0.031 0.000 2.539 57 c HA 0.245 4.814 4.570 -0.001 0.000 0.268 57 c C 3.047 177.111 174.090 -0.044 0.000 1.395 57 c CA 1.483 57.779 56.329 -0.054 0.000 1.757 57 c CB -1.372 41.094 42.510 -0.073 0.000 1.851 57 c HN 0.794 nan 8.230 nan 0.000 0.545 58 T N 1.738 116.284 114.554 -0.013 0.000 2.821 58 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 58 T C 1.903 176.626 174.700 0.039 0.000 1.046 58 T CA 1.986 64.094 62.100 0.014 0.000 1.139 58 T CB -0.286 68.592 68.868 0.016 0.000 0.871 58 T HN 0.749 nan 8.240 nan 0.000 0.454 59 S N 1.339 117.058 115.700 0.031 0.000 2.607 59 S HA 0.292 4.761 4.470 -0.001 0.000 0.224 59 S C 2.085 176.762 174.600 0.128 0.000 0.969 59 S CA 0.383 58.614 58.200 0.051 0.000 0.927 59 S CB -0.299 62.907 63.200 0.010 0.000 0.772 59 S HN 0.469 nan 8.310 nan 0.000 0.533 60 A N 1.474 124.361 122.820 0.112 0.000 2.168 60 A HA 0.490 4.810 4.320 -0.001 0.000 0.215 60 A C 1.598 179.369 177.584 0.312 0.000 1.152 60 A CA 0.668 52.802 52.037 0.161 0.000 0.716 60 A CB -1.242 17.745 19.000 -0.022 0.000 0.794 60 A HN 1.369 nan 8.150 nan 0.000 0.465 61 G N -0.863 108.137 108.800 0.334 0.000 2.642 61 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.231 61 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.231 61 G C -2.562 172.518 174.900 0.300 0.000 1.338 61 G CA -0.230 45.086 45.100 0.360 0.000 0.883 61 G HN 0.482 nan 8.290 nan 0.000 0.570 62 P HA 0.254 nan 4.420 nan 0.000 0.279 62 P C -0.036 177.211 177.300 -0.088 0.000 1.282 62 P CA -0.418 62.716 63.100 0.056 0.000 0.788 62 P CB 0.218 31.893 31.700 -0.042 0.000 1.139 63 H N -0.822 117.898 119.070 -0.583 0.000 3.001 63 H HA -0.019 4.537 4.556 -0.000 0.000 0.334 63 H C 0.064 175.172 175.328 -0.367 0.000 1.034 63 H CA -0.433 55.167 56.048 -0.746 0.000 1.420 63 H CB -0.029 29.092 29.762 -1.068 0.000 1.405 63 H HN 0.304 nan 8.280 nan 0.000 0.593 64 F N 3.523 123.303 119.950 -0.283 0.000 2.541 64 F HA 0.020 4.547 4.527 -0.000 0.000 0.378 64 F C -0.019 175.706 175.800 -0.126 0.000 1.068 64 F CA -0.376 57.501 58.000 -0.206 0.000 1.199 64 F CB 0.034 38.920 39.000 -0.189 0.000 1.091 64 F HN 0.475 nan 8.300 nan 0.000 0.555 65 N N 6.950 125.336 118.700 -0.523 0.000 2.839 65 N HA 0.290 5.029 4.740 -0.001 0.000 0.230 65 N C -2.684 172.544 175.510 -0.470 0.000 1.388 65 N CA -1.067 51.692 53.050 -0.485 0.000 0.747 65 N CB 0.662 39.104 38.487 -0.076 0.000 1.411 65 N HN 0.350 nan 8.380 nan 0.000 0.556 81 V N 1.194 121.040 119.914 -0.115 0.000 2.324 81 V HA -0.216 3.904 4.120 -0.001 0.000 0.250 81 V C 2.249 178.338 176.094 -0.008 0.000 1.060 81 V CA 2.674 64.864 62.300 -0.182 0.000 1.042 81 V CB -0.665 30.821 31.823 -0.562 0.000 0.650 81 V HN 1.044 nan 8.190 nan 0.000 0.450 82 G N -0.686 108.136 108.800 0.036 0.000 2.679 82 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.212 82 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.212 82 G C 0.185 175.124 174.900 0.064 0.000 1.137 82 G CA 0.008 45.162 45.100 0.089 0.000 0.787 82 G HN 0.481 nan 8.290 nan 0.000 0.534 83 D N 0.604 121.083 120.400 0.131 0.000 2.352 83 D HA 0.224 4.864 4.640 -0.001 0.000 0.245 83 D C 1.114 177.513 176.300 0.165 0.000 1.224 83 D CA -0.070 54.062 54.000 0.221 0.000 0.879 83 D CB 1.472 42.442 40.800 0.282 0.000 1.057 83 D HN 0.072 nan 8.370 nan 0.000 0.491 84 L N 1.610 122.913 121.223 0.132 0.000 2.628 84 L HA 0.250 4.590 4.340 -0.001 0.000 0.229 84 L C 1.382 178.367 176.870 0.191 0.000 1.137 84 L CA -0.121 54.805 54.840 0.143 0.000 0.909 84 L CB -0.382 41.736 42.059 0.100 0.000 1.137 84 L HN 0.591 nan 8.230 nan 0.000 0.470 85 G N 0.523 109.427 108.800 0.174 0.000 2.545 85 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.216 85 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.216 85 G C -0.614 174.367 174.900 0.135 0.000 1.314 85 G CA -0.748 44.442 45.100 0.150 0.000 0.906 85 G HN 0.179 nan 8.290 nan 0.000 0.563 86 N N 0.041 118.799 118.700 0.097 0.000 2.417 86 N HA 0.617 5.357 4.740 -0.001 0.000 0.300 86 N C 0.394 175.911 175.510 0.011 0.000 1.102 86 N CA 0.254 53.342 53.050 0.063 0.000 0.886 86 N CB 1.897 40.411 38.487 0.044 0.000 1.203 86 N HN 1.278 nan 8.380 nan 0.000 0.496 87 V N -1.075 118.808 119.914 -0.052 0.000 2.834 87 V HA 0.701 4.820 4.120 -0.001 0.000 0.313 87 V C 0.117 176.194 176.094 -0.027 0.000 1.060 87 V CA -0.415 61.806 62.300 -0.133 0.000 0.989 87 V CB 1.563 33.160 31.823 -0.377 0.000 1.041 87 V HN 0.536 nan 8.190 nan 0.000 0.459 88 T N 3.094 117.629 114.554 -0.030 0.000 2.786 88 T HA 0.759 5.109 4.350 -0.001 0.000 0.283 88 T C -0.007 174.703 174.700 0.017 0.000 0.992 88 T CA 0.090 62.197 62.100 0.012 0.000 0.954 88 T CB 1.229 70.096 68.868 -0.003 0.000 0.934 88 T HN 1.318 nan 8.240 nan 0.000 0.440 89 A N 3.373 126.236 122.820 0.071 0.000 2.310 89 A HA 0.642 4.961 4.320 -0.001 0.000 0.299 89 A C 0.376 177.978 177.584 0.029 0.000 1.147 89 A CA -0.848 51.215 52.037 0.042 0.000 0.818 89 A CB 0.292 19.335 19.000 0.072 0.000 1.096 89 A HN 0.869 nan 8.150 nan 0.000 0.495 90 D N 1.060 121.466 120.400 0.009 0.000 2.440 90 D HA 0.076 4.716 4.640 -0.001 0.000 0.269 90 D C 1.030 177.336 176.300 0.010 0.000 1.249 90 D CA -0.095 53.909 54.000 0.007 0.000 1.055 90 D CB 0.355 41.154 40.800 -0.001 0.000 1.104 90 D HN 0.544 nan 8.370 nan 0.000 0.561 91 K N -1.263 119.141 120.400 0.007 0.000 2.442 91 K HA -0.082 4.238 4.320 -0.001 0.000 0.198 91 K C 0.042 176.645 176.600 0.005 0.000 1.042 91 K CA 0.910 57.201 56.287 0.008 0.000 0.958 91 K CB -0.108 32.395 32.500 0.005 0.000 0.766 91 K HN 0.175 nan 8.250 nan 0.000 0.474 92 D N 0.538 120.939 120.400 0.001 0.000 2.349 92 D HA 0.087 4.727 4.640 -0.001 0.000 0.214 92 D C 0.813 177.109 176.300 -0.007 0.000 1.063 92 D CA 0.749 54.747 54.000 -0.003 0.000 0.847 92 D CB 0.828 41.624 40.800 -0.006 0.000 0.933 92 D HN 0.489 nan 8.370 nan 0.000 0.513 93 G N 0.403 109.200 108.800 -0.004 0.000 2.136 93 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.242 93 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.242 93 G C 0.224 175.104 174.900 -0.034 0.000 0.989 93 G CA 0.131 45.223 45.100 -0.014 0.000 0.682 93 G HN 0.267 nan 8.290 nan 0.000 0.522 94 V N 0.752 120.650 119.914 -0.028 0.000 2.370 94 V HA 0.767 4.887 4.120 -0.001 0.000 0.279 94 V C 0.620 176.689 176.094 -0.043 0.000 1.029 94 V CA -0.179 62.098 62.300 -0.039 0.000 0.870 94 V CB 1.508 33.314 31.823 -0.029 0.000 0.984 94 V HN 1.122 nan 8.190 nan 0.000 0.451 95 A N 3.436 126.214 122.820 -0.070 0.000 2.271 95 A HA 0.608 4.928 4.320 -0.001 0.000 0.317 95 A C -0.431 177.096 177.584 -0.094 0.000 1.245 95 A CA -0.510 51.477 52.037 -0.084 0.000 0.857 95 A CB 0.704 19.628 19.000 -0.127 0.000 1.175 95 A HN 0.846 nan 8.150 nan 0.000 0.512 96 D N 1.885 122.244 120.400 -0.069 0.000 2.308 96 D HA 0.418 5.058 4.640 -0.001 0.000 0.251 96 D C -0.627 175.624 176.300 -0.081 0.000 1.127 96 D CA 0.259 54.226 54.000 -0.054 0.000 0.876 96 D CB 1.149 41.935 40.800 -0.023 0.000 1.176 96 D HN 0.188 nan 8.370 nan 0.000 0.446 97 V N 3.199 123.067 119.914 -0.077 0.000 2.357 97 V HA 0.478 4.598 4.120 -0.001 0.000 0.284 97 V C -0.179 175.929 176.094 0.025 0.000 1.018 97 V CA -0.606 61.640 62.300 -0.090 0.000 0.841 97 V CB 1.259 32.976 31.823 -0.177 0.000 0.991 97 V HN 0.596 nan 8.190 nan 0.000 0.437 98 S N 6.458 122.177 115.700 0.032 0.000 2.620 98 S HA 0.690 5.159 4.470 -0.001 0.000 0.244 98 S C -0.984 173.655 174.600 0.064 0.000 1.192 98 S CA -0.353 57.890 58.200 0.073 0.000 1.148 98 S CB 0.130 63.357 63.200 0.044 0.000 1.106 98 S HN 0.561 nan 8.310 nan 0.000 0.474 99 I N 2.795 123.421 120.570 0.093 0.000 2.689 99 I HA 0.519 4.689 4.170 -0.001 0.000 0.299 99 I C -0.340 175.839 176.117 0.103 0.000 1.059 99 I CA -0.722 60.636 61.300 0.097 0.000 1.055 99 I CB 2.391 40.469 38.000 0.131 0.000 1.243 99 I HN 0.486 nan 8.210 nan 0.000 0.425 100 E N 4.288 124.543 120.200 0.091 0.000 2.199 100 E HA 0.307 4.657 4.350 -0.001 0.000 0.265 100 E C -1.714 174.947 176.600 0.101 0.000 0.882 100 E CA -0.527 55.929 56.400 0.094 0.000 0.759 100 E CB 1.692 31.431 29.700 0.065 0.000 1.148 100 E HN 0.494 nan 8.360 nan 0.000 0.412 101 D N 2.459 122.932 120.400 0.122 0.000 2.787 101 D HA 0.219 4.859 4.640 -0.001 0.000 0.246 101 D C -0.543 175.828 176.300 0.119 0.000 1.150 101 D CA -0.452 53.621 54.000 0.123 0.000 0.864 101 D CB 2.066 42.956 40.800 0.149 0.000 1.481 101 D HN 0.365 nan 8.370 nan 0.000 0.509 102 S N 1.749 117.509 115.700 0.100 0.000 2.540 102 S HA 0.086 4.555 4.470 -0.001 0.000 0.218 102 S C 1.495 176.159 174.600 0.107 0.000 0.977 102 S CA -0.231 58.024 58.200 0.090 0.000 0.918 102 S CB 0.806 64.045 63.200 0.065 0.000 0.806 102 S HN 0.409 nan 8.310 nan 0.000 0.496 103 V N 1.876 121.871 119.914 0.136 0.000 2.690 103 V HA 0.244 4.363 4.120 -0.001 0.000 0.240 103 V C 1.039 177.298 176.094 0.276 0.000 1.078 103 V CA 0.209 62.626 62.300 0.196 0.000 1.102 103 V CB -0.337 31.570 31.823 0.139 0.000 0.800 103 V HN 0.542 nan 8.190 nan 0.000 0.479 104 I N -0.853 119.837 120.570 0.199 0.000 3.060 104 I HA 0.456 4.625 4.170 -0.001 0.000 0.285 104 I C 0.167 176.401 176.117 0.196 0.000 1.190 104 I CA 0.597 62.023 61.300 0.209 0.000 1.363 104 I CB 0.666 38.770 38.000 0.173 0.000 1.396 104 I HN 0.145 nan 8.210 nan 0.000 0.607 105 S N 2.511 118.317 115.700 0.177 0.000 2.607 105 S HA 0.562 5.032 4.470 -0.001 0.000 0.273 105 S C -0.140 174.499 174.600 0.064 0.000 1.148 105 S CA -0.902 57.371 58.200 0.121 0.000 0.833 105 S CB 1.604 64.873 63.200 0.116 0.000 1.130 105 S HN 0.694 nan 8.310 nan 0.000 0.470 106 L N 2.316 123.567 121.223 0.046 0.000 2.769 106 L HA 0.378 4.717 4.340 -0.001 0.000 0.240 106 L C 0.262 177.139 176.870 0.012 0.000 1.163 106 L CA -0.091 54.754 54.840 0.007 0.000 0.962 106 L CB -0.055 42.016 42.059 0.019 0.000 1.258 106 L HN 0.673 nan 8.230 nan 0.000 0.513 107 S N -2.018 113.700 115.700 0.030 0.000 2.643 107 S HA 0.825 5.294 4.470 -0.001 0.000 0.270 107 S C -0.006 174.620 174.600 0.042 0.000 1.166 107 S CA -0.187 58.029 58.200 0.027 0.000 0.815 107 S CB 1.982 65.195 63.200 0.021 0.000 1.139 107 S HN 0.307 nan 8.310 nan 0.000 0.472 108 G N 1.619 110.441 108.800 0.036 0.000 2.645 108 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.239 108 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.239 108 G C 0.165 175.116 174.900 0.085 0.000 1.331 108 G CA 0.698 45.821 45.100 0.039 0.000 0.890 108 G HN 1.407 nan 8.290 nan 0.000 0.572 109 D N -1.010 119.447 120.400 0.095 0.000 2.317 109 D HA -0.047 4.592 4.640 -0.001 0.000 0.211 109 D C 1.383 177.909 176.300 0.376 0.000 0.966 109 D CA 1.743 55.856 54.000 0.188 0.000 0.876 109 D CB -0.448 40.444 40.800 0.154 0.000 0.927 109 D HN 0.773 nan 8.370 nan 0.000 0.519 110 H N -0.596 118.547 119.070 0.122 0.000 2.519 110 H HA 0.188 4.744 4.556 -0.001 0.000 0.289 110 H C 0.226 175.709 175.328 0.259 0.000 1.040 110 H CA -0.755 55.414 56.048 0.202 0.000 1.165 110 H CB 0.284 30.107 29.762 0.101 0.000 1.462 110 H HN 0.110 nan 8.280 nan 0.000 0.555 111 C N 2.429 121.887 119.300 0.264 0.000 2.634 111 C HA 0.025 4.485 4.460 -0.001 0.000 0.418 111 C C 2.005 176.941 174.990 -0.091 0.000 1.373 111 C CA -0.179 58.887 59.018 0.080 0.000 1.756 111 C CB -1.318 26.442 27.740 0.033 0.000 2.589 111 C HN 0.683 nan 8.230 nan 0.000 0.602 112 I N 4.488 124.948 120.570 -0.185 0.000 4.018 112 I HA 0.362 4.532 4.170 -0.001 0.000 0.337 112 I C 0.408 176.306 176.117 -0.365 0.000 1.327 112 I CA -0.196 60.869 61.300 -0.392 0.000 1.100 112 I CB -0.351 37.433 38.000 -0.360 0.000 1.025 112 I HN 0.469 nan 8.210 nan 0.000 0.396 113 I N 3.515 123.932 120.570 -0.256 0.000 2.683 113 I HA 0.159 4.328 4.170 -0.001 0.000 0.286 113 I C 1.535 177.539 176.117 -0.188 0.000 1.175 113 I CA 1.262 62.438 61.300 -0.207 0.000 1.429 113 I CB 0.385 38.307 38.000 -0.131 0.000 1.371 113 I HN 0.540 nan 8.210 nan 0.000 0.569 114 G N 4.856 113.557 108.800 -0.164 0.000 2.179 114 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.260 114 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.260 114 G C 0.453 175.270 174.900 -0.139 0.000 0.977 114 G CA -0.180 44.846 45.100 -0.123 0.000 0.641 114 G HN 0.630 nan 8.290 nan 0.000 0.533 115 R N -0.506 119.862 120.500 -0.220 0.000 2.602 115 R HA 0.670 5.010 4.340 -0.001 0.000 0.237 115 R C -0.383 175.823 176.300 -0.158 0.000 1.219 115 R CA -0.251 55.712 56.100 -0.229 0.000 1.121 115 R CB 0.519 30.559 30.300 -0.433 0.000 1.408 115 R HN 0.125 nan 8.270 nan 0.000 0.559 116 T N 1.590 116.080 114.554 -0.107 0.000 2.797 116 T HA 0.303 4.652 4.350 -0.001 0.000 0.279 116 T C -0.846 173.824 174.700 -0.050 0.000 0.991 116 T CA -0.594 61.469 62.100 -0.061 0.000 0.979 116 T CB 1.104 69.955 68.868 -0.028 0.000 0.943 116 T HN 0.142 nan 8.240 nan 0.000 0.444 117 L N 5.101 126.292 121.223 -0.054 0.000 2.292 117 L HA 0.695 5.035 4.340 -0.001 0.000 0.284 117 L C -0.958 175.901 176.870 -0.019 0.000 1.065 117 L CA -0.184 54.625 54.840 -0.052 0.000 0.806 117 L CB 0.922 42.965 42.059 -0.027 0.000 1.175 117 L HN 0.425 nan 8.230 nan 0.000 0.431 118 V N 5.524 125.441 119.914 0.006 0.000 2.656 118 V HA 0.488 4.607 4.120 -0.001 0.000 0.307 118 V C -0.629 175.561 176.094 0.159 0.000 1.051 118 V CA -0.824 61.502 62.300 0.042 0.000 0.893 118 V CB 1.966 33.753 31.823 -0.060 0.000 0.999 118 V HN 0.557 nan 8.190 nan 0.000 0.426 119 V N 4.495 124.521 119.914 0.186 0.000 2.435 119 V HA 0.540 4.660 4.120 -0.001 0.000 0.290 119 V C -0.449 175.757 176.094 0.187 0.000 1.030 119 V CA -0.198 62.244 62.300 0.236 0.000 0.881 119 V CB 1.369 33.286 31.823 0.157 0.000 0.983 119 V HN 0.958 nan 8.190 nan 0.000 0.445 120 H N 3.861 123.031 119.070 0.166 0.000 2.533 120 H HA 0.337 4.893 4.556 -0.000 0.000 0.343 120 H C 0.764 176.246 175.328 0.256 0.000 1.160 120 H CA 0.197 56.368 56.048 0.204 0.000 1.218 120 H CB 2.215 32.149 29.762 0.287 0.000 1.566 120 H HN 0.931 nan 8.280 nan 0.000 0.522 121 E N 2.581 122.795 120.200 0.024 0.000 2.077 121 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 121 E C -0.266 176.540 176.600 0.344 0.000 0.989 121 E CA 0.941 57.468 56.400 0.211 0.000 0.800 121 E CB 0.296 30.008 29.700 0.019 0.000 0.746 121 E HN 0.432 nan 8.360 nan 0.000 0.452 122 K N 0.333 121.034 120.400 0.502 0.000 2.098 122 K HA 0.446 4.766 4.320 -0.001 0.000 0.258 122 K C -0.537 176.171 176.600 0.179 0.000 0.973 122 K CA -0.401 56.049 56.287 0.272 0.000 0.898 122 K CB 1.703 34.355 32.500 0.253 0.000 1.057 122 K HN 0.056 nan 8.250 nan 0.000 0.447 123 A N 1.989 124.833 122.820 0.042 0.000 2.407 123 A HA 0.088 4.408 4.320 -0.001 0.000 0.248 123 A C -0.420 177.206 177.584 0.071 0.000 1.082 123 A CA -0.322 51.733 52.037 0.029 0.000 0.785 123 A CB 0.152 19.139 19.000 -0.021 0.000 1.020 123 A HN 0.622 nan 8.150 nan 0.000 0.489 124 D N 1.399 121.859 120.400 0.100 0.000 2.308 124 D HA 0.347 4.987 4.640 -0.001 0.000 0.251 124 D C -0.273 176.070 176.300 0.071 0.000 1.127 124 D CA 0.206 54.275 54.000 0.115 0.000 0.876 124 D CB 0.965 41.882 40.800 0.194 0.000 1.176 124 D HN 0.430 nan 8.370 nan 0.000 0.446 143 R N 0.931 121.279 120.500 -0.254 0.000 2.220 143 R HA 0.415 4.755 4.340 -0.001 0.000 0.340 143 R C 0.558 176.795 176.300 -0.105 0.000 1.076 143 R CA -0.298 55.716 56.100 -0.143 0.000 0.920 143 R CB 0.053 30.322 30.300 -0.052 0.000 1.062 143 R HN 0.546 nan 8.270 nan 0.000 0.469 144 L N 1.586 122.754 121.223 -0.093 0.000 2.162 144 L HA 0.140 4.479 4.340 -0.001 0.000 0.205 144 L C 0.862 177.703 176.870 -0.049 0.000 1.086 144 L CA 0.685 55.482 54.840 -0.071 0.000 0.778 144 L CB 0.044 42.056 42.059 -0.078 0.000 0.928 144 L HN 0.616 nan 8.230 nan 0.000 0.446 145 A N -1.250 121.552 122.820 -0.031 0.000 2.612 145 A HA 0.627 4.946 4.320 -0.001 0.000 0.293 145 A C -1.232 176.348 177.584 -0.007 0.000 1.075 145 A CA -0.515 51.510 52.037 -0.021 0.000 0.680 145 A CB 1.204 20.192 19.000 -0.019 0.000 1.279 145 A HN 0.222 nan 8.150 nan 0.000 0.411 146 c N -0.983 117.610 118.600 -0.012 0.000 3.306 146 c HA 1.055 5.625 4.570 -0.001 0.000 0.335 146 c C 0.070 174.154 174.090 -0.011 0.000 1.382 146 c CA -0.036 56.285 56.329 -0.014 0.000 1.254 146 c CB 1.204 43.683 42.510 -0.052 0.000 1.555 146 c HN 2.530 nan 8.230 nan 0.000 0.463 147 G N -0.178 108.615 108.800 -0.011 0.000 2.646 147 G HA2 0.628 4.588 3.960 -0.001 0.000 0.291 147 G HA3 0.628 4.588 3.960 -0.001 0.000 0.291 147 G C -1.661 173.223 174.900 -0.026 0.000 1.445 147 G CA -0.476 44.615 45.100 -0.013 0.000 0.814 147 G HN 1.304 nan 8.290 nan 0.000 0.495 148 V N 1.016 120.911 119.914 -0.031 0.000 2.583 148 V HA 0.315 4.435 4.120 -0.001 0.000 0.287 148 V C 0.519 176.575 176.094 -0.064 0.000 1.051 148 V CA -0.325 61.945 62.300 -0.049 0.000 1.010 148 V CB 1.304 33.103 31.823 -0.040 0.000 0.988 148 V HN 0.530 nan 8.190 nan 0.000 0.478 149 I N 4.138 124.642 120.570 -0.111 0.000 2.396 149 I HA 0.484 4.653 4.170 -0.001 0.000 0.289 149 I C 0.893 176.933 176.117 -0.127 0.000 1.056 149 I CA 0.546 61.755 61.300 -0.153 0.000 1.365 149 I CB 0.728 38.545 38.000 -0.304 0.000 1.407 149 I HN 0.748 nan 8.210 nan 0.000 0.509 150 G N 6.416 115.165 108.800 -0.086 0.000 2.498 150 G HA2 0.676 4.635 3.960 -0.001 0.000 0.312 150 G HA3 0.676 4.635 3.960 -0.001 0.000 0.312 150 G C -0.568 174.304 174.900 -0.046 0.000 1.230 150 G CA -0.817 44.246 45.100 -0.060 0.000 0.968 150 G HN 0.456 nan 8.290 nan 0.000 0.481 151 I N 1.113 121.662 120.570 -0.035 0.000 2.618 151 I HA 0.350 4.520 4.170 -0.001 0.000 0.284 151 I C 0.882 176.997 176.117 -0.004 0.000 1.146 151 I CA 0.213 61.502 61.300 -0.018 0.000 1.425 151 I CB 1.102 39.094 38.000 -0.014 0.000 1.383 151 I HN 0.518 nan 8.210 nan 0.000 0.562 152 A N 6.491 129.317 122.820 0.010 0.000 2.386 152 A HA 0.544 4.864 4.320 -0.001 0.000 0.308 152 A C -0.345 177.258 177.584 0.030 0.000 1.128 152 A CA -0.725 51.322 52.037 0.018 0.000 0.789 152 A CB 1.333 20.344 19.000 0.019 0.000 1.325 152 A HN 0.632 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481