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 3h25_1_A DATA FIRST_RESID 4 DATA SEQUENCE DRTLQAIGRQ LKAMGCERFD IGVRDATTGQ MMNREWSAAE VLQNTPWLKR DATA SEQUENCE MNAQGNDVYI RPAEQERHGL VLVDDLSEFD LDDMKAEGRE PALVVETSPK DATA SEQUENCE NYQAWVKVAD AAGGELRGQI ARTLASEYDA DPASADSRHY GRLAGFTNRK DATA SEQUENCE DKXXXXXXXQ PWVLLRESKG KTATAGPALV QQAGQQIEQA QRQQE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.190 176.300 -0.183 0.000 2.045 4 D CA 0.000 53.914 54.000 -0.144 0.000 0.868 4 D CB 0.000 40.709 40.800 -0.151 0.000 0.688 5 R N -0.349 120.002 120.500 -0.248 0.000 2.148 5 R HA 0.009 4.352 4.340 0.005 0.000 0.223 5 R C 1.575 177.683 176.300 -0.319 0.000 1.088 5 R CA 1.078 57.011 56.100 -0.279 0.000 0.985 5 R CB -0.099 29.995 30.300 -0.344 0.000 0.880 5 R HN 0.347 nan 8.270 nan 0.000 0.451 6 T N 1.878 116.203 114.554 -0.383 0.000 2.674 6 T HA -0.120 4.233 4.350 0.005 0.000 0.265 6 T C 1.774 176.288 174.700 -0.309 0.000 1.039 6 T CA 1.077 62.926 62.100 -0.419 0.000 1.150 6 T CB -0.172 68.419 68.868 -0.460 0.000 0.864 6 T HN 0.091 nan 8.240 nan 0.000 0.427 7 L N 0.878 121.967 121.223 -0.223 0.000 2.046 7 L HA -0.089 4.254 4.340 0.005 0.000 0.208 7 L C 2.496 179.290 176.870 -0.127 0.000 1.077 7 L CA 1.748 56.498 54.840 -0.151 0.000 0.747 7 L CB -0.467 41.525 42.059 -0.112 0.000 0.896 7 L HN 0.148 nan 8.230 nan 0.000 0.432 8 Q N -0.666 119.055 119.800 -0.131 0.000 2.124 8 Q HA -0.127 4.216 4.340 0.005 0.000 0.202 8 Q C 2.246 178.186 176.000 -0.099 0.000 0.977 8 Q CA 1.941 57.682 55.803 -0.104 0.000 0.850 8 Q CB -0.403 28.273 28.738 -0.103 0.000 0.901 8 Q HN 0.676 nan 8.270 nan 0.000 0.429 9 A N -0.011 122.733 122.820 -0.127 0.000 1.898 9 A HA -0.142 4.181 4.320 0.005 0.000 0.216 9 A C 2.012 179.547 177.584 -0.083 0.000 1.181 9 A CA 1.173 53.149 52.037 -0.103 0.000 0.620 9 A CB -0.612 18.311 19.000 -0.129 0.000 0.819 9 A HN 0.367 nan 8.150 nan 0.000 0.442 10 I N -0.221 120.286 120.570 -0.104 0.000 2.142 10 I HA -0.199 3.974 4.170 0.005 0.000 0.240 10 I C 2.764 178.832 176.117 -0.082 0.000 1.078 10 I CA 1.199 62.453 61.300 -0.076 0.000 1.343 10 I CB -0.800 37.165 38.000 -0.057 0.000 1.046 10 I HN 0.379 nan 8.210 nan 0.000 0.405 11 G N 0.690 109.447 108.800 -0.072 0.000 2.491 11 G HA2 -0.261 3.702 3.960 0.005 0.000 0.218 11 G HA3 -0.261 3.702 3.960 0.005 0.000 0.218 11 G C 1.815 176.690 174.900 -0.042 0.000 1.180 11 G CA 0.701 45.769 45.100 -0.053 0.000 0.774 11 G HN 0.278 nan 8.290 nan 0.000 0.562 12 R N -0.226 120.249 120.500 -0.042 0.000 2.091 12 R HA -0.097 4.246 4.340 0.005 0.000 0.238 12 R C 2.715 179.000 176.300 -0.024 0.000 1.136 12 R CA 1.671 57.755 56.100 -0.026 0.000 0.959 12 R CB -0.341 29.945 30.300 -0.024 0.000 0.856 12 R HN 0.525 nan 8.270 nan 0.000 0.437 13 Q N 0.778 120.552 119.800 -0.042 0.000 2.046 13 Q HA -0.122 4.221 4.340 0.005 0.000 0.200 13 Q C 2.091 178.036 176.000 -0.092 0.000 0.975 13 Q CA 1.253 57.021 55.803 -0.059 0.000 0.836 13 Q CB 0.018 28.718 28.738 -0.064 0.000 0.896 13 Q HN 0.333 nan 8.270 nan 0.000 0.428 14 L N 0.588 121.737 121.223 -0.125 0.000 2.083 14 L HA -0.199 4.144 4.340 0.005 0.000 0.209 14 L C 2.665 179.587 176.870 0.087 0.000 1.083 14 L CA 1.447 56.236 54.840 -0.084 0.000 0.752 14 L CB -0.582 41.408 42.059 -0.115 0.000 0.899 14 L HN 0.257 nan 8.230 nan 0.000 0.433 15 K N 0.596 121.016 120.400 0.034 0.000 2.057 15 K HA -0.159 4.164 4.320 0.005 0.000 0.206 15 K C 2.165 178.788 176.600 0.038 0.000 1.050 15 K CA 1.320 57.632 56.287 0.041 0.000 0.935 15 K CB -0.025 32.486 32.500 0.019 0.000 0.715 15 K HN 0.253 nan 8.250 nan 0.000 0.439 16 A N 1.020 123.853 122.820 0.022 0.000 1.930 16 A HA -0.106 4.217 4.320 0.005 0.000 0.217 16 A C 2.089 179.685 177.584 0.020 0.000 1.175 16 A CA 1.360 53.410 52.037 0.023 0.000 0.627 16 A CB -0.366 18.647 19.000 0.022 0.000 0.815 16 A HN 0.320 nan 8.150 nan 0.000 0.443 17 M N -1.747 117.853 119.600 0.000 0.000 2.175 17 M HA 0.056 4.539 4.480 0.005 0.000 0.264 17 M C 1.735 178.051 176.300 0.027 0.000 1.063 17 M CA 1.261 56.547 55.300 -0.025 0.000 1.119 17 M CB -0.190 32.396 32.600 -0.025 0.000 1.377 17 M HN 0.653 nan 8.290 nan 0.000 0.415 18 G N -0.085 108.763 108.800 0.081 0.000 2.184 18 G HA2 -0.247 3.716 3.960 0.005 0.000 0.264 18 G HA3 -0.247 3.716 3.960 0.005 0.000 0.264 18 G C 0.149 175.034 174.900 -0.026 0.000 0.975 18 G CA 0.134 45.259 45.100 0.042 0.000 0.642 18 G HN 0.506 nan 8.290 nan 0.000 0.536 19 C N 0.687 119.900 119.300 -0.144 0.000 2.652 19 C HA 0.424 4.887 4.460 0.005 0.000 0.412 19 C C 1.890 176.639 174.990 -0.402 0.000 1.294 19 C CA 0.116 58.871 59.018 -0.439 0.000 2.127 19 C CB 0.852 28.001 27.740 -0.985 0.000 2.691 19 C HN 0.584 nan 8.230 nan 0.000 0.615 20 E N 0.205 120.228 120.200 -0.294 0.000 2.158 20 E HA -0.026 4.327 4.350 0.005 0.000 0.191 20 E C 0.373 176.856 176.600 -0.194 0.000 0.982 20 E CA 0.873 57.176 56.400 -0.162 0.000 0.823 20 E CB 0.233 29.880 29.700 -0.088 0.000 0.766 20 E HN 0.591 nan 8.360 nan 0.000 0.468 21 R N -0.137 120.142 120.500 -0.369 0.000 2.686 21 R HA 0.480 4.823 4.340 0.005 0.000 0.283 21 R C -1.258 174.757 176.300 -0.476 0.000 0.978 21 R CA -0.533 55.423 56.100 -0.240 0.000 0.897 21 R CB 1.542 31.791 30.300 -0.086 0.000 1.192 21 R HN -0.132 nan 8.270 nan 0.000 0.457 22 F N 0.074 120.058 119.950 0.058 0.000 2.577 22 F HA 0.314 4.843 4.527 0.003 0.000 0.318 22 F C -0.046 175.798 175.800 0.073 0.000 1.065 22 F CA -0.948 57.080 58.000 0.047 0.000 0.929 22 F CB 1.894 40.944 39.000 0.083 0.000 1.237 22 F HN 0.231 nan 8.300 nan 0.000 0.468 23 D N 2.862 123.416 120.400 0.255 0.000 2.280 23 D HA 0.332 4.975 4.640 0.005 0.000 0.243 23 D C -0.415 176.113 176.300 0.380 0.000 1.129 23 D CA 0.035 54.166 54.000 0.219 0.000 0.848 23 D CB 1.393 42.263 40.800 0.116 0.000 1.107 23 D HN 0.132 nan 8.370 nan 0.000 0.471 24 I N 2.127 122.844 120.570 0.246 0.000 2.330 24 I HA 0.295 4.468 4.170 0.005 0.000 0.289 24 I C 0.965 177.123 176.117 0.068 0.000 1.001 24 I CA -0.670 60.761 61.300 0.218 0.000 1.193 24 I CB 1.031 39.191 38.000 0.267 0.000 1.345 24 I HN 0.200 nan 8.210 nan 0.000 0.461 25 G N 5.957 114.671 108.800 -0.144 0.000 2.322 25 G HA2 0.520 4.483 3.960 0.005 0.000 0.309 25 G HA3 0.520 4.483 3.960 0.005 0.000 0.309 25 G C -0.621 174.160 174.900 -0.198 0.000 1.121 25 G CA -0.258 44.576 45.100 -0.443 0.000 0.886 25 G HN 0.340 nan 8.290 nan 0.000 0.447 26 V N 3.426 123.271 119.914 -0.115 0.000 2.304 26 V HA 0.394 4.517 4.120 0.005 0.000 0.278 26 V C 0.374 176.429 176.094 -0.065 0.000 1.018 26 V CA -0.876 61.365 62.300 -0.098 0.000 0.814 26 V CB 0.937 32.700 31.823 -0.100 0.000 1.021 26 V HN 0.789 nan 8.190 nan 0.000 0.440 27 R N 2.647 123.135 120.500 -0.020 0.000 2.229 27 R HA 0.338 4.681 4.340 0.005 0.000 0.328 27 R C -0.419 175.868 176.300 -0.022 0.000 1.009 27 R CA -0.578 55.519 56.100 -0.004 0.000 0.864 27 R CB 0.866 31.213 30.300 0.077 0.000 1.085 27 R HN 0.779 nan 8.270 nan 0.000 0.453 28 D N 3.255 123.637 120.400 -0.029 0.000 2.371 28 D HA 0.088 4.731 4.640 0.005 0.000 0.256 28 D C 0.876 177.161 176.300 -0.024 0.000 1.193 28 D CA 0.233 54.213 54.000 -0.033 0.000 0.881 28 D CB 1.459 42.244 40.800 -0.024 0.000 1.143 28 D HN 0.603 nan 8.370 nan 0.000 0.473 29 A N 3.028 125.829 122.820 -0.031 0.000 2.067 29 A HA -0.114 4.209 4.320 0.005 0.000 0.219 29 A C 1.982 179.554 177.584 -0.020 0.000 1.158 29 A CA 1.540 53.562 52.037 -0.024 0.000 0.661 29 A CB -0.380 18.598 19.000 -0.038 0.000 0.801 29 A HN 0.662 nan 8.150 nan 0.000 0.452 30 T N -0.268 114.273 114.554 -0.021 0.000 2.735 30 T HA -0.078 4.275 4.350 0.005 0.000 0.256 30 T C 2.107 176.800 174.700 -0.012 0.000 1.042 30 T CA 1.916 64.007 62.100 -0.016 0.000 1.147 30 T CB -0.573 68.285 68.868 -0.016 0.000 0.865 30 T HN 0.721 nan 8.240 nan 0.000 0.421 31 T N -1.211 113.336 114.554 -0.012 0.000 3.057 31 T HA 0.393 4.746 4.350 0.005 0.000 0.254 31 T C 1.879 176.573 174.700 -0.011 0.000 1.094 31 T CA 0.749 62.843 62.100 -0.010 0.000 1.088 31 T CB -0.170 68.693 68.868 -0.008 0.000 0.934 31 T HN 0.581 nan 8.240 nan 0.000 0.497 32 G N 1.030 109.823 108.800 -0.013 0.000 2.148 32 G HA2 -0.238 3.725 3.960 0.005 0.000 0.254 32 G HA3 -0.238 3.725 3.960 0.005 0.000 0.254 32 G C -0.026 174.859 174.900 -0.024 0.000 0.981 32 G CA -0.094 44.997 45.100 -0.016 0.000 0.670 32 G HN 0.599 nan 8.290 nan 0.000 0.528 33 Q N -0.331 119.457 119.800 -0.020 0.000 2.296 33 Q HA 0.522 4.864 4.340 0.005 0.000 0.262 33 Q C 0.371 176.352 176.000 -0.032 0.000 0.981 33 Q CA -0.142 55.648 55.803 -0.021 0.000 0.905 33 Q CB 1.107 29.838 28.738 -0.011 0.000 1.186 33 Q HN 0.435 nan 8.270 nan 0.000 0.399 34 M N 3.787 123.361 119.600 -0.043 0.000 2.188 34 M HA 0.303 4.786 4.480 0.005 0.000 0.357 34 M C -0.734 175.547 176.300 -0.032 0.000 1.204 34 M CA 0.228 55.489 55.300 -0.065 0.000 1.095 34 M CB 0.735 33.278 32.600 -0.095 0.000 1.604 34 M HN 0.582 nan 8.290 nan 0.000 0.464 35 M N 5.319 124.901 119.600 -0.031 0.000 2.149 35 M HA 0.431 4.914 4.480 0.005 0.000 0.342 35 M C -1.483 174.808 176.300 -0.015 0.000 1.068 35 M CA -0.144 55.156 55.300 0.000 0.000 0.991 35 M CB 0.611 33.242 32.600 0.051 0.000 1.596 35 M HN 0.798 nan 8.290 nan 0.000 0.439 36 N N 4.043 122.735 118.700 -0.013 0.000 2.443 36 N HA 0.529 5.272 4.740 0.005 0.000 0.295 36 N C -1.271 174.157 175.510 -0.137 0.000 1.076 36 N CA -0.893 52.150 53.050 -0.012 0.000 0.919 36 N CB 1.308 39.828 38.487 0.055 0.000 1.176 36 N HN 0.483 nan 8.380 nan 0.000 0.487 37 R N 1.580 121.928 120.500 -0.253 0.000 2.510 37 R HA 0.166 4.509 4.340 0.005 0.000 0.294 37 R C -1.196 174.785 176.300 -0.533 0.000 1.056 37 R CA -0.532 55.206 56.100 -0.604 0.000 0.918 37 R CB 1.735 31.280 30.300 -1.258 0.000 1.187 37 R HN 0.670 nan 8.270 nan 0.000 0.437 38 E N 3.721 123.701 120.200 -0.366 0.000 2.129 38 E HA 0.129 4.482 4.350 0.005 0.000 0.283 38 E C -0.855 175.681 176.600 -0.107 0.000 1.080 38 E CA -0.250 56.059 56.400 -0.153 0.000 0.867 38 E CB 0.712 30.374 29.700 -0.063 0.000 1.056 38 E HN 0.288 nan 8.360 nan 0.000 0.404 39 W N 2.612 123.977 121.300 0.108 0.000 2.844 39 W HA 0.205 4.869 4.660 0.007 0.000 0.340 39 W C -0.016 176.582 176.519 0.132 0.000 1.093 39 W CA -1.181 56.226 57.345 0.104 0.000 1.212 39 W CB 1.605 31.134 29.460 0.116 0.000 1.422 39 W HN 0.529 nan 8.180 nan 0.000 0.515 40 S N 0.737 116.642 115.700 0.341 0.000 2.593 40 S HA 0.380 4.852 4.470 0.005 0.000 0.269 40 S C 1.161 175.931 174.600 0.283 0.000 1.334 40 S CA 0.206 58.540 58.200 0.224 0.000 1.015 40 S CB 1.363 64.640 63.200 0.128 0.000 0.912 40 S HN 0.603 nan 8.310 nan 0.000 0.541 41 A N 2.165 125.164 122.820 0.299 0.000 1.927 41 A HA -0.023 4.300 4.320 0.005 0.000 0.220 41 A C 2.395 180.060 177.584 0.134 0.000 1.185 41 A CA 2.191 54.426 52.037 0.329 0.000 0.639 41 A CB -1.706 17.491 19.000 0.327 0.000 0.820 41 A HN 1.415 nan 8.150 nan 0.000 0.451 42 A N -0.720 122.147 122.820 0.079 0.000 1.969 42 A HA -0.098 4.225 4.320 0.005 0.000 0.218 42 A C 1.905 179.454 177.584 -0.059 0.000 1.169 42 A CA 1.557 53.599 52.037 0.009 0.000 0.635 42 A CB -0.408 18.596 19.000 0.006 0.000 0.810 42 A HN 0.641 nan 8.150 nan 0.000 0.445 43 E N -0.370 119.788 120.200 -0.070 0.000 2.107 43 E HA -0.089 4.264 4.350 0.005 0.000 0.191 43 E C 1.957 178.246 176.600 -0.518 0.000 0.982 43 E CA 1.067 57.293 56.400 -0.290 0.000 0.809 43 E CB -0.202 29.358 29.700 -0.232 0.000 0.756 43 E HN 0.376 nan 8.360 nan 0.000 0.459 44 V N 1.410 121.209 119.914 -0.191 0.000 2.252 44 V HA -0.294 3.829 4.120 0.005 0.000 0.249 44 V C 2.289 178.295 176.094 -0.147 0.000 1.056 44 V CA 1.671 63.910 62.300 -0.102 0.000 1.022 44 V CB -0.463 31.417 31.823 0.095 0.000 0.641 44 V HN 0.278 nan 8.190 nan 0.000 0.445 45 L N -0.572 120.592 121.223 -0.099 0.000 2.141 45 L HA -0.204 4.139 4.340 0.005 0.000 0.209 45 L C 2.639 179.447 176.870 -0.103 0.000 1.094 45 L CA 1.613 56.408 54.840 -0.074 0.000 0.763 45 L CB -0.539 41.489 42.059 -0.051 0.000 0.908 45 L HN 0.406 nan 8.230 nan 0.000 0.437 46 Q N 0.249 119.948 119.800 -0.168 0.000 2.124 46 Q HA -0.170 4.173 4.340 0.005 0.000 0.202 46 Q C 1.206 177.094 176.000 -0.186 0.000 0.977 46 Q CA 1.200 56.900 55.803 -0.171 0.000 0.850 46 Q CB 0.160 28.774 28.738 -0.206 0.000 0.901 46 Q HN 0.518 nan 8.270 nan 0.000 0.429 47 N N 0.040 118.550 118.700 -0.317 0.000 2.313 47 N HA 0.013 4.756 4.740 0.005 0.000 0.207 47 N C 0.630 176.170 175.510 0.050 0.000 1.141 47 N CA 0.304 53.217 53.050 -0.228 0.000 0.830 47 N CB 0.539 38.614 38.487 -0.687 0.000 1.008 47 N HN 0.210 nan 8.380 nan 0.000 0.481 48 T N 1.389 115.970 114.554 0.045 0.000 2.746 48 T HA -0.070 4.283 4.350 0.005 0.000 0.267 48 T C -0.736 174.071 174.700 0.178 0.000 1.039 48 T CA 1.033 63.221 62.100 0.147 0.000 1.142 48 T CB -0.898 68.012 68.868 0.070 0.000 0.866 48 T HN 0.272 nan 8.240 nan 0.000 0.444 49 P HA -0.109 nan 4.420 nan 0.000 0.216 49 P C 0.983 178.398 177.300 0.191 0.000 1.150 49 P CA 0.879 64.059 63.100 0.133 0.000 0.837 49 P CB -0.136 31.625 31.700 0.101 0.000 0.786 50 W N 0.389 121.720 121.300 0.052 0.000 2.381 50 W HA -0.101 4.562 4.660 0.004 0.000 0.301 50 W C 1.892 178.466 176.519 0.091 0.000 1.205 50 W CA 1.247 58.633 57.345 0.069 0.000 1.285 50 W CB -0.965 28.540 29.460 0.075 0.000 1.133 50 W HN -0.231 nan 8.180 nan 0.000 0.521 51 L N 0.803 122.094 121.223 0.114 0.000 2.083 51 L HA -0.236 4.107 4.340 0.005 0.000 0.209 51 L C 2.540 179.414 176.870 0.007 0.000 1.083 51 L CA 1.573 56.344 54.840 -0.116 0.000 0.752 51 L CB -0.857 41.261 42.059 0.098 0.000 0.899 51 L HN -0.055 nan 8.230 nan 0.000 0.433 52 K N -0.287 120.244 120.400 0.218 0.000 2.057 52 K HA -0.203 4.120 4.320 0.005 0.000 0.207 52 K C 2.278 178.907 176.600 0.048 0.000 1.049 52 K CA 1.192 57.610 56.287 0.218 0.000 0.931 52 K CB -0.140 32.458 32.500 0.164 0.000 0.714 52 K HN 0.217 nan 8.250 nan 0.000 0.440 53 R N 0.647 121.120 120.500 -0.045 0.000 2.062 53 R HA -0.066 4.277 4.340 0.005 0.000 0.231 53 R C 2.318 178.504 176.300 -0.190 0.000 1.136 53 R CA 1.264 57.309 56.100 -0.092 0.000 0.948 53 R CB -0.008 30.252 30.300 -0.066 0.000 0.845 53 R HN 0.085 nan 8.270 nan 0.000 0.430 54 M N 0.887 120.250 119.600 -0.395 0.000 2.108 54 M HA -0.177 4.306 4.480 0.005 0.000 0.261 54 M C 1.975 178.109 176.300 -0.276 0.000 1.066 54 M CA 1.493 56.535 55.300 -0.429 0.000 1.107 54 M CB -1.284 30.853 32.600 -0.772 0.000 1.356 54 M HN 0.201 nan 8.290 nan 0.000 0.406 55 N N 0.871 119.430 118.700 -0.236 0.000 2.069 55 N HA -0.093 4.650 4.740 0.005 0.000 0.191 55 N C 1.580 177.027 175.510 -0.104 0.000 1.031 55 N CA 2.125 55.090 53.050 -0.142 0.000 0.852 55 N CB -0.171 38.327 38.487 0.019 0.000 1.018 55 N HN 0.309 nan 8.380 nan 0.000 0.423 56 A N -0.531 122.246 122.820 -0.072 0.000 2.015 56 A HA -0.050 4.273 4.320 0.005 0.000 0.219 56 A C 1.863 179.402 177.584 -0.075 0.000 1.163 56 A CA 1.090 53.088 52.037 -0.065 0.000 0.646 56 A CB -0.388 18.596 19.000 -0.027 0.000 0.806 56 A HN 0.361 nan 8.150 nan 0.000 0.448 57 Q N -0.865 118.881 119.800 -0.090 0.000 2.282 57 Q HA 0.344 4.687 4.340 0.005 0.000 0.205 57 Q C 0.630 176.578 176.000 -0.087 0.000 0.915 57 Q CA 0.641 56.396 55.803 -0.081 0.000 0.949 57 Q CB -0.227 28.463 28.738 -0.081 0.000 1.035 57 Q HN 0.860 nan 8.270 nan 0.000 0.484 58 G N 1.308 110.049 108.800 -0.099 0.000 2.401 58 G HA2 -0.202 3.761 3.960 0.005 0.000 0.283 58 G HA3 -0.202 3.761 3.960 0.005 0.000 0.283 58 G C -0.752 174.086 174.900 -0.103 0.000 1.117 58 G CA -0.312 44.730 45.100 -0.095 0.000 1.051 58 G HN 0.249 nan 8.290 nan 0.000 0.510 59 N N 0.652 119.270 118.700 -0.137 0.000 2.295 59 N HA 0.346 5.089 4.740 0.005 0.000 0.293 59 N C -1.151 174.249 175.510 -0.184 0.000 1.040 59 N CA -0.713 52.246 53.050 -0.151 0.000 0.840 59 N CB 1.772 40.140 38.487 -0.198 0.000 1.468 59 N HN 0.212 nan 8.380 nan 0.000 0.478 60 D N 0.900 121.210 120.400 -0.150 0.000 2.302 60 D HA 0.232 4.875 4.640 0.005 0.000 0.248 60 D C -0.110 175.980 176.300 -0.350 0.000 1.094 60 D CA -0.000 53.855 54.000 -0.242 0.000 0.897 60 D CB 2.137 42.842 40.800 -0.159 0.000 1.200 60 D HN 0.065 nan 8.370 nan 0.000 0.429 61 V N 3.321 122.913 119.914 -0.537 0.000 2.384 61 V HA 0.291 4.414 4.120 0.005 0.000 0.287 61 V C -0.677 175.095 176.094 -0.537 0.000 1.020 61 V CA -0.637 61.337 62.300 -0.543 0.000 0.850 61 V CB 0.408 31.673 31.823 -0.930 0.000 0.987 61 V HN 0.398 nan 8.190 nan 0.000 0.436 62 Y N 4.114 124.282 120.300 -0.220 0.000 2.598 62 Y HA 0.766 5.324 4.550 0.013 0.000 0.340 62 Y C -0.079 175.852 175.900 0.051 0.000 1.038 62 Y CA -0.915 57.111 58.100 -0.122 0.000 1.100 62 Y CB 2.235 40.459 38.460 -0.394 0.000 1.281 62 Y HN 0.535 nan 8.280 nan 0.000 0.488 63 I N 2.236 123.118 120.570 0.519 0.000 2.722 63 I HA 0.631 4.804 4.170 0.005 0.000 0.295 63 I C -1.508 174.951 176.117 0.571 0.000 1.161 63 I CA -0.686 60.900 61.300 0.476 0.000 1.032 63 I CB 1.783 39.889 38.000 0.177 0.000 1.244 63 I HN 0.867 nan 8.210 nan 0.000 0.421 64 R N 5.020 125.750 120.500 0.383 0.000 2.692 64 R HA 0.622 4.965 4.340 0.005 0.000 0.269 64 R C -3.225 173.136 176.300 0.101 0.000 1.030 64 R CA -1.744 54.469 56.100 0.188 0.000 0.882 64 R CB 1.207 31.515 30.300 0.013 0.000 1.250 64 R HN 0.151 nan 8.270 nan 0.000 0.465 65 P HA 0.021 nan 4.420 nan 0.000 0.267 65 P C -0.412 176.785 177.300 -0.171 0.000 1.200 65 P CA 0.132 63.039 63.100 -0.320 0.000 0.772 65 P CB 0.595 31.811 31.700 -0.807 0.000 0.855 66 A N 2.106 124.822 122.820 -0.174 0.000 2.466 66 A HA -0.004 4.319 4.320 0.005 0.000 0.238 66 A C 1.692 179.252 177.584 -0.040 0.000 1.074 66 A CA 0.100 52.091 52.037 -0.077 0.000 0.774 66 A CB -0.243 18.713 19.000 -0.074 0.000 1.015 66 A HN 0.575 nan 8.150 nan 0.000 0.498 67 E N 0.092 120.282 120.200 -0.017 0.000 2.085 67 E HA -0.184 4.169 4.350 0.005 0.000 0.194 67 E C 1.228 177.841 176.600 0.022 0.000 0.994 67 E CA 2.039 58.442 56.400 0.006 0.000 0.801 67 E CB 0.025 29.722 29.700 -0.004 0.000 0.743 67 E HN 0.623 nan 8.360 nan 0.000 0.453 68 Q N 0.360 120.164 119.800 0.007 0.000 2.222 68 Q HA 0.106 4.449 4.340 0.005 0.000 0.206 68 Q C -0.382 175.626 176.000 0.013 0.000 0.877 68 Q CA 0.069 55.878 55.803 0.010 0.000 0.958 68 Q CB 0.532 29.270 28.738 0.000 0.000 1.075 68 Q HN 0.213 nan 8.270 nan 0.000 0.483 69 E N 1.267 121.483 120.200 0.025 0.000 2.259 69 E HA 0.098 4.451 4.350 0.005 0.000 0.281 69 E C -0.617 176.063 176.600 0.133 0.000 1.037 69 E CA -0.180 56.237 56.400 0.029 0.000 0.854 69 E CB 0.553 30.211 29.700 -0.070 0.000 1.051 69 E HN -0.048 nan 8.360 nan 0.000 0.409 70 R N 4.190 124.731 120.500 0.069 0.000 2.242 70 R HA 0.269 4.612 4.340 0.005 0.000 0.334 70 R C -0.536 175.829 176.300 0.108 0.000 1.071 70 R CA -0.180 55.952 56.100 0.053 0.000 0.922 70 R CB -0.007 30.301 30.300 0.014 0.000 1.023 70 R HN 0.714 nan 8.270 nan 0.000 0.458 71 H N -1.561 117.499 119.070 -0.017 0.000 2.981 71 H HA 0.465 5.023 4.556 0.003 0.000 0.327 71 H C -0.091 175.252 175.328 0.025 0.000 1.342 71 H CA -1.056 54.989 56.048 -0.006 0.000 1.123 71 H CB 1.295 31.043 29.762 -0.024 0.000 1.851 71 H HN 0.453 nan 8.280 nan 0.000 0.531 72 G N 0.698 109.535 108.800 0.061 0.000 3.993 72 G HA2 0.307 4.270 3.960 0.005 0.000 0.294 72 G HA3 0.307 4.270 3.960 0.005 0.000 0.294 72 G C -0.898 174.109 174.900 0.178 0.000 1.043 72 G CA -0.249 44.869 45.100 0.029 0.000 0.839 72 G HN 0.361 nan 8.290 nan 0.000 0.516 73 L N 1.395 122.878 121.223 0.433 0.000 2.331 73 L HA 0.509 4.852 4.340 0.005 0.000 0.278 73 L C -0.199 176.975 176.870 0.507 0.000 1.106 73 L CA -0.103 55.033 54.840 0.493 0.000 0.824 73 L CB 1.849 44.195 42.059 0.477 0.000 1.142 73 L HN -0.093 nan 8.230 nan 0.000 0.443 74 V N 4.886 125.045 119.914 0.410 0.000 2.577 74 V HA 0.360 4.483 4.120 0.005 0.000 0.303 74 V C -0.444 175.676 176.094 0.045 0.000 1.042 74 V CA -0.814 61.620 62.300 0.223 0.000 0.872 74 V CB 1.897 33.793 31.823 0.122 0.000 0.998 74 V HN 0.497 nan 8.190 nan 0.000 0.423 75 L N 6.453 127.530 121.223 -0.244 0.000 2.349 75 L HA 0.642 4.985 4.340 0.005 0.000 0.275 75 L C -0.424 176.265 176.870 -0.303 0.000 1.115 75 L CA 0.439 54.897 54.840 -0.636 0.000 0.820 75 L CB 1.418 42.905 42.059 -0.953 0.000 1.135 75 L HN 0.477 nan 8.230 nan 0.000 0.445 76 V N 4.477 124.231 119.914 -0.268 0.000 2.409 76 V HA 0.421 4.544 4.120 0.005 0.000 0.290 76 V C -0.775 175.248 176.094 -0.119 0.000 1.017 76 V CA -0.687 61.533 62.300 -0.133 0.000 0.841 76 V CB 1.338 33.123 31.823 -0.065 0.000 1.003 76 V HN 0.762 nan 8.190 nan 0.000 0.426 77 D N 3.193 123.538 120.400 -0.090 0.000 2.269 77 D HA 0.506 5.149 4.640 0.005 0.000 0.244 77 D C -0.215 176.084 176.300 -0.003 0.000 0.992 77 D CA 0.138 54.112 54.000 -0.044 0.000 0.894 77 D CB 1.663 42.437 40.800 -0.042 0.000 1.248 77 D HN 0.659 nan 8.370 nan 0.000 0.468 78 D N 1.345 121.764 120.400 0.031 0.000 3.061 78 D HA -0.145 4.498 4.640 0.005 0.000 0.252 78 D C -1.502 174.835 176.300 0.062 0.000 1.080 78 D CA 0.517 54.544 54.000 0.045 0.000 0.871 78 D CB -1.147 39.671 40.800 0.029 0.000 1.018 78 D HN 0.346 nan 8.370 nan 0.000 0.425 79 L N 0.597 121.877 121.223 0.095 0.000 2.333 79 L HA 0.670 5.012 4.340 0.005 0.000 0.269 79 L C 1.017 177.994 176.870 0.178 0.000 1.010 79 L CA -0.774 54.126 54.840 0.101 0.000 0.818 79 L CB 1.941 44.032 42.059 0.054 0.000 1.306 79 L HN 0.279 nan 8.230 nan 0.000 0.430 80 S N -0.854 114.921 115.700 0.125 0.000 2.745 80 S HA 0.261 4.734 4.470 0.005 0.000 0.292 80 S C 0.670 175.266 174.600 -0.006 0.000 1.133 80 S CA -0.605 57.685 58.200 0.150 0.000 0.998 80 S CB 1.266 64.525 63.200 0.099 0.000 1.087 80 S HN 0.763 nan 8.310 nan 0.000 0.551 81 E N -0.065 120.090 120.200 -0.075 0.000 2.347 81 E HA -0.034 4.319 4.350 0.005 0.000 0.196 81 E C 1.974 178.503 176.600 -0.118 0.000 1.008 81 E CA 1.194 57.450 56.400 -0.239 0.000 0.852 81 E CB -0.820 28.736 29.700 -0.240 0.000 0.783 81 E HN 0.726 nan 8.360 nan 0.000 0.505 82 F N 2.610 122.534 119.950 -0.043 0.000 2.234 82 F HA -0.066 4.464 4.527 0.005 0.000 0.296 82 F C 1.994 177.787 175.800 -0.012 0.000 1.089 82 F CA 1.492 59.482 58.000 -0.016 0.000 1.343 82 F CB -0.644 38.364 39.000 0.014 0.000 1.040 82 F HN -0.052 nan 8.300 nan 0.000 0.498 83 D N 0.417 120.811 120.400 -0.011 0.000 2.144 83 D HA -0.090 4.553 4.640 0.005 0.000 0.200 83 D C 2.244 178.456 176.300 -0.146 0.000 0.978 83 D CA 1.236 55.230 54.000 -0.011 0.000 0.833 83 D CB -0.544 40.267 40.800 0.018 0.000 0.961 83 D HN 0.512 nan 8.370 nan 0.000 0.470 84 L N 0.577 121.703 121.223 -0.162 0.000 2.083 84 L HA -0.163 4.180 4.340 0.005 0.000 0.209 84 L C 1.958 178.737 176.870 -0.152 0.000 1.083 84 L CA 1.008 55.730 54.840 -0.197 0.000 0.752 84 L CB -0.298 41.630 42.059 -0.218 0.000 0.899 84 L HN -0.124 nan 8.230 nan 0.000 0.433 85 D N -0.102 120.236 120.400 -0.103 0.000 2.144 85 D HA -0.165 4.478 4.640 0.005 0.000 0.200 85 D C 1.835 178.118 176.300 -0.028 0.000 0.978 85 D CA 0.980 54.945 54.000 -0.058 0.000 0.833 85 D CB -0.066 40.712 40.800 -0.038 0.000 0.961 85 D HN 0.244 nan 8.370 nan 0.000 0.470 86 D N -0.416 119.980 120.400 -0.006 0.000 2.117 86 D HA -0.099 4.544 4.640 0.005 0.000 0.198 86 D C 2.136 178.486 176.300 0.084 0.000 0.982 86 D CA 0.681 54.737 54.000 0.095 0.000 0.828 86 D CB -0.203 40.738 40.800 0.235 0.000 0.967 86 D HN 0.266 nan 8.370 nan 0.000 0.464 87 M N 0.468 119.946 119.600 -0.204 0.000 2.065 87 M HA -0.172 4.311 4.480 0.005 0.000 0.259 87 M C 2.117 178.366 176.300 -0.086 0.000 1.069 87 M CA 1.531 56.629 55.300 -0.337 0.000 1.110 87 M CB -0.187 32.068 32.600 -0.576 0.000 1.328 87 M HN -0.116 nan 8.290 nan 0.000 0.405 88 K N 0.145 120.498 120.400 -0.078 0.000 2.147 88 K HA -0.079 4.244 4.320 0.005 0.000 0.205 88 K C 1.923 178.524 176.600 0.001 0.000 1.049 88 K CA 1.404 57.672 56.287 -0.033 0.000 0.936 88 K CB -0.239 32.238 32.500 -0.039 0.000 0.722 88 K HN 0.322 nan 8.250 nan 0.000 0.446 89 A N 0.962 123.791 122.820 0.015 0.000 2.123 89 A HA -0.071 4.252 4.320 0.005 0.000 0.214 89 A C 1.203 178.817 177.584 0.050 0.000 1.152 89 A CA 0.887 52.942 52.037 0.030 0.000 0.728 89 A CB 0.005 19.024 19.000 0.032 0.000 0.814 89 A HN 0.245 nan 8.150 nan 0.000 0.464 90 E N -1.559 118.688 120.200 0.078 0.000 2.538 90 E HA 0.323 4.676 4.350 0.005 0.000 0.207 90 E C 0.854 177.506 176.600 0.086 0.000 1.002 90 E CA 0.198 56.657 56.400 0.099 0.000 0.952 90 E CB 0.333 30.136 29.700 0.172 0.000 1.031 90 E HN 0.618 nan 8.360 nan 0.000 0.476 91 G N 2.224 111.061 108.800 0.061 0.000 2.141 91 G HA2 -0.292 3.671 3.960 0.005 0.000 0.242 91 G HA3 -0.292 3.671 3.960 0.005 0.000 0.242 91 G C 0.573 175.505 174.900 0.053 0.000 0.982 91 G CA -0.145 44.985 45.100 0.049 0.000 0.662 91 G HN 0.095 nan 8.290 nan 0.000 0.527 92 R N 0.924 121.458 120.500 0.056 0.000 3.179 92 R HA 0.425 4.768 4.340 0.005 0.000 0.317 92 R C 0.128 176.417 176.300 -0.017 0.000 1.331 92 R CA -0.280 55.844 56.100 0.040 0.000 1.184 92 R CB 0.135 30.486 30.300 0.084 0.000 1.408 92 R HN 0.544 nan 8.270 nan 0.000 0.598 93 E N 1.511 121.711 120.200 -0.000 0.000 2.480 93 E HA 0.027 4.380 4.350 0.005 0.000 0.258 93 E C -2.159 174.448 176.600 0.011 0.000 0.984 93 E CA -1.245 55.151 56.400 -0.007 0.000 0.930 93 E CB 0.154 29.858 29.700 0.007 0.000 0.936 93 E HN 0.075 nan 8.360 nan 0.000 0.466 94 P HA -0.009 nan 4.420 nan 0.000 0.272 94 P C -0.165 177.182 177.300 0.079 0.000 1.223 94 P CA -0.082 63.048 63.100 0.050 0.000 0.784 94 P CB 1.016 32.738 31.700 0.037 0.000 0.923 95 A N 2.560 125.457 122.820 0.129 0.000 2.021 95 A HA 0.201 4.524 4.320 0.005 0.000 0.216 95 A C 0.713 178.368 177.584 0.118 0.000 1.163 95 A CA 1.180 53.289 52.037 0.119 0.000 0.676 95 A CB -0.843 18.241 19.000 0.140 0.000 0.818 95 A HN 0.609 nan 8.150 nan 0.000 0.453 96 L N -4.838 116.486 121.223 0.167 0.000 2.612 96 L HA 0.756 5.099 4.340 0.005 0.000 0.256 96 L C -1.380 175.606 176.870 0.193 0.000 0.949 96 L CA -1.023 53.913 54.840 0.160 0.000 0.867 96 L CB 1.991 44.144 42.059 0.156 0.000 1.417 96 L HN -0.231 nan 8.230 nan 0.000 0.414 97 V N 2.298 122.301 119.914 0.148 0.000 2.448 97 V HA 0.673 4.796 4.120 0.005 0.000 0.295 97 V C -0.403 175.809 176.094 0.197 0.000 1.025 97 V CA -0.534 61.857 62.300 0.153 0.000 0.859 97 V CB 2.031 33.898 31.823 0.073 0.000 0.988 97 V HN 0.590 nan 8.190 nan 0.000 0.431 98 V N 4.021 124.076 119.914 0.236 0.000 2.444 98 V HA 0.367 4.490 4.120 0.005 0.000 0.294 98 V C 0.062 176.282 176.094 0.210 0.000 1.022 98 V CA -0.647 61.784 62.300 0.218 0.000 0.850 98 V CB 1.791 33.752 31.823 0.232 0.000 0.992 98 V HN 0.949 nan 8.190 nan 0.000 0.426 99 E N 2.749 123.038 120.200 0.149 0.000 2.003 99 E HA 0.126 4.479 4.350 0.005 0.000 0.279 99 E C 1.258 177.828 176.600 -0.050 0.000 1.132 99 E CA 0.155 56.522 56.400 -0.055 0.000 0.888 99 E CB 0.911 30.549 29.700 -0.103 0.000 1.056 99 E HN 0.916 nan 8.360 nan 0.000 0.399 100 T N 0.488 115.008 114.554 -0.058 0.000 2.777 100 T HA -0.093 4.260 4.350 0.005 0.000 0.266 100 T C 0.853 175.524 174.700 -0.048 0.000 1.040 100 T CA 0.841 62.930 62.100 -0.018 0.000 1.141 100 T CB -0.047 68.829 68.868 0.014 0.000 0.868 100 T HN 0.332 nan 8.240 nan 0.000 0.444 101 S N -0.071 115.568 115.700 -0.100 0.000 2.570 101 S HA 0.583 5.056 4.470 0.005 0.000 0.270 101 S C -3.478 171.034 174.600 -0.148 0.000 1.149 101 S CA -1.819 56.326 58.200 -0.093 0.000 0.837 101 S CB 1.433 64.594 63.200 -0.066 0.000 1.124 101 S HN -0.045 nan 8.310 nan 0.000 0.465 102 P HA 0.048 nan 4.420 nan 0.000 0.257 102 P C -0.346 176.862 177.300 -0.155 0.000 1.153 102 P CA 0.915 63.950 63.100 -0.108 0.000 0.762 102 P CB -0.247 31.423 31.700 -0.051 0.000 0.743 103 K N -0.149 120.106 120.400 -0.242 0.000 3.274 103 K HA -0.206 4.117 4.320 0.005 0.000 0.300 103 K C -0.078 176.354 176.600 -0.280 0.000 1.230 103 K CA 0.772 56.938 56.287 -0.201 0.000 0.884 103 K CB -1.560 30.937 32.500 -0.004 0.000 1.242 103 K HN 0.587 nan 8.250 nan 0.000 0.467 104 N N 0.307 118.717 118.700 -0.485 0.000 2.354 104 N HA 0.365 5.108 4.740 0.005 0.000 0.287 104 N C -1.118 174.128 175.510 -0.441 0.000 1.016 104 N CA -0.443 52.432 53.050 -0.292 0.000 0.871 104 N CB 1.108 39.519 38.487 -0.126 0.000 1.299 104 N HN -0.021 nan 8.380 nan 0.000 0.482 105 Y N 0.318 120.634 120.300 0.026 0.000 2.602 105 Y HA 0.354 4.906 4.550 0.004 0.000 0.342 105 Y C 0.149 176.061 175.900 0.020 0.000 1.029 105 Y CA -0.878 57.239 58.100 0.027 0.000 1.080 105 Y CB 1.858 40.328 38.460 0.018 0.000 1.284 105 Y HN 0.400 nan 8.280 nan 0.000 0.485 106 Q N 0.984 120.903 119.800 0.199 0.000 2.462 106 Q HA 0.958 5.301 4.340 0.005 0.000 0.285 106 Q C -2.024 174.019 176.000 0.072 0.000 1.035 106 Q CA -1.424 54.431 55.803 0.086 0.000 0.799 106 Q CB 2.831 31.595 28.738 0.043 0.000 1.452 106 Q HN 0.759 nan 8.270 nan 0.000 0.404 107 A N 0.989 123.792 122.820 -0.029 0.000 2.475 107 A HA 0.710 5.033 4.320 0.005 0.000 0.301 107 A C -2.138 175.395 177.584 -0.084 0.000 1.059 107 A CA -0.726 51.317 52.037 0.011 0.000 0.710 107 A CB 1.047 20.047 19.000 0.001 0.000 1.288 107 A HN 0.669 nan 8.150 nan 0.000 0.408 108 W N 1.519 122.864 121.300 0.075 0.000 2.391 108 W HA 0.554 5.220 4.660 0.010 0.000 0.311 108 W C -0.499 176.060 176.519 0.066 0.000 1.087 108 W CA -0.337 57.060 57.345 0.086 0.000 1.209 108 W CB 1.982 31.503 29.460 0.103 0.000 1.273 108 W HN 0.433 nan 8.180 nan 0.000 0.482 109 V N 4.127 124.200 119.914 0.265 0.000 2.417 109 V HA 0.288 4.411 4.120 0.005 0.000 0.291 109 V C -0.029 176.184 176.094 0.198 0.000 1.024 109 V CA -1.548 60.857 62.300 0.176 0.000 0.861 109 V CB 1.332 33.216 31.823 0.101 0.000 0.985 109 V HN 0.383 nan 8.190 nan 0.000 0.436 110 K N 3.443 123.939 120.400 0.161 0.000 2.262 110 K HA 0.388 4.711 4.320 0.005 0.000 0.282 110 K C 0.687 177.346 176.600 0.098 0.000 1.066 110 K CA -0.352 56.019 56.287 0.140 0.000 0.901 110 K CB 1.541 34.113 32.500 0.119 0.000 1.089 110 K HN 0.623 nan 8.250 nan 0.000 0.476 111 V N 0.990 120.957 119.914 0.088 0.000 3.125 111 V HA 0.428 4.551 4.120 0.005 0.000 0.249 111 V C 0.402 176.523 176.094 0.045 0.000 1.113 111 V CA 0.642 62.978 62.300 0.061 0.000 1.106 111 V CB -0.140 31.715 31.823 0.053 0.000 0.768 111 V HN 0.681 nan 8.190 nan 0.000 0.468 112 A N -0.522 122.325 122.820 0.045 0.000 2.540 112 A HA 0.537 4.860 4.320 0.005 0.000 0.291 112 A C -0.007 177.599 177.584 0.036 0.000 1.083 112 A CA 0.240 52.295 52.037 0.031 0.000 0.650 112 A CB 0.389 19.398 19.000 0.016 0.000 1.292 112 A HN -0.015 nan 8.150 nan 0.000 0.435 113 D N 0.142 120.559 120.400 0.027 0.000 2.178 113 D HA 0.246 4.889 4.640 0.005 0.000 0.201 113 D C 0.754 177.069 176.300 0.025 0.000 0.980 113 D CA 2.273 56.290 54.000 0.029 0.000 0.842 113 D CB 0.138 40.950 40.800 0.020 0.000 0.948 113 D HN 0.974 nan 8.370 nan 0.000 0.472 114 A N -0.502 122.321 122.820 0.004 0.000 2.517 114 A HA 0.714 5.037 4.320 0.005 0.000 0.297 114 A C -1.453 176.105 177.584 -0.045 0.000 1.050 114 A CA -0.200 51.823 52.037 -0.023 0.000 0.694 114 A CB 1.914 20.905 19.000 -0.015 0.000 1.277 114 A HN 0.055 nan 8.150 nan 0.000 0.400 115 A N 1.078 123.839 122.820 -0.097 0.000 2.520 115 A HA 0.828 5.151 4.320 0.005 0.000 0.298 115 A C 0.225 177.734 177.584 -0.124 0.000 1.051 115 A CA 0.008 51.992 52.037 -0.088 0.000 0.690 115 A CB 1.115 20.075 19.000 -0.067 0.000 1.281 115 A HN 2.231 nan 8.150 nan 0.000 0.402 116 G N 0.153 108.908 108.800 -0.076 0.000 2.594 116 G HA2 0.423 4.386 3.960 0.005 0.000 0.243 116 G HA3 0.423 4.386 3.960 0.005 0.000 0.243 116 G C 1.122 175.983 174.900 -0.066 0.000 1.229 116 G CA 0.245 45.305 45.100 -0.066 0.000 0.843 116 G HN 1.558 nan 8.290 nan 0.000 0.578 117 G N -0.426 108.345 108.800 -0.049 0.000 2.442 117 G HA2 -0.210 3.753 3.960 0.005 0.000 0.219 117 G HA3 -0.210 3.753 3.960 0.005 0.000 0.219 117 G C 1.388 176.281 174.900 -0.012 0.000 1.141 117 G CA 1.171 46.256 45.100 -0.025 0.000 0.763 117 G HN 0.676 nan 8.290 nan 0.000 0.554 118 E N -0.422 119.770 120.200 -0.013 0.000 2.150 118 E HA 0.022 4.375 4.350 0.005 0.000 0.193 118 E C 2.494 179.089 176.600 -0.008 0.000 0.985 118 E CA 0.325 56.720 56.400 -0.008 0.000 0.814 118 E CB -0.097 29.598 29.700 -0.008 0.000 0.752 118 E HN 0.469 nan 8.360 nan 0.000 0.466 119 L N -0.103 121.112 121.223 -0.014 0.000 2.068 119 L HA -0.067 4.276 4.340 0.005 0.000 0.204 119 L C 2.611 179.478 176.870 -0.005 0.000 1.076 119 L CA 0.886 55.720 54.840 -0.010 0.000 0.753 119 L CB -0.237 41.813 42.059 -0.015 0.000 0.910 119 L HN 0.008 nan 8.230 nan 0.000 0.439 120 R N -0.086 120.407 120.500 -0.012 0.000 2.120 120 R HA -0.118 4.225 4.340 0.005 0.000 0.234 120 R C 2.280 178.591 176.300 0.020 0.000 1.123 120 R CA 1.195 57.298 56.100 0.006 0.000 0.975 120 R CB -0.586 29.709 30.300 -0.007 0.000 0.866 120 R HN 0.444 nan 8.270 nan 0.000 0.446 121 G N 0.361 109.168 108.800 0.012 0.000 2.402 121 G HA2 -0.307 3.656 3.960 0.005 0.000 0.216 121 G HA3 -0.307 3.656 3.960 0.005 0.000 0.216 121 G C 1.360 176.264 174.900 0.006 0.000 1.162 121 G CA 0.414 45.522 45.100 0.012 0.000 0.777 121 G HN 0.227 nan 8.290 nan 0.000 0.539 122 Q N 0.425 120.227 119.800 0.004 0.000 2.046 122 Q HA 0.050 4.393 4.340 0.005 0.000 0.200 122 Q C 2.409 178.412 176.000 0.005 0.000 0.975 122 Q CA 1.165 56.969 55.803 0.002 0.000 0.836 122 Q CB -0.387 28.352 28.738 0.000 0.000 0.896 122 Q HN 0.542 nan 8.270 nan 0.000 0.428 123 I N 0.253 120.830 120.570 0.012 0.000 2.286 123 I HA -0.264 3.909 4.170 0.005 0.000 0.248 123 I C 2.206 178.338 176.117 0.024 0.000 1.115 123 I CA 0.963 62.276 61.300 0.022 0.000 1.392 123 I CB -0.501 37.517 38.000 0.031 0.000 1.065 123 I HN 0.279 nan 8.210 nan 0.000 0.418 124 A N 0.892 123.723 122.820 0.017 0.000 1.902 124 A HA -0.206 4.117 4.320 0.005 0.000 0.217 124 A C 2.415 179.996 177.584 -0.006 0.000 1.181 124 A CA 1.529 53.568 52.037 0.004 0.000 0.623 124 A CB -0.536 18.461 19.000 -0.005 0.000 0.818 124 A HN 0.322 nan 8.150 nan 0.000 0.443 125 R N -1.086 119.410 120.500 -0.007 0.000 2.092 125 R HA -0.064 4.279 4.340 0.005 0.000 0.231 125 R C 2.221 178.515 176.300 -0.010 0.000 1.119 125 R CA 1.718 57.810 56.100 -0.014 0.000 0.970 125 R CB -0.576 29.716 30.300 -0.013 0.000 0.864 125 R HN 0.542 nan 8.270 nan 0.000 0.440 126 T N 1.516 116.068 114.554 -0.003 0.000 2.737 126 T HA -0.042 4.311 4.350 0.005 0.000 0.265 126 T C 1.885 176.586 174.700 0.001 0.000 1.038 126 T CA 0.892 62.987 62.100 -0.008 0.000 1.144 126 T CB -0.098 68.769 68.868 -0.002 0.000 0.866 126 T HN 0.111 nan 8.240 nan 0.000 0.434 127 L N 0.779 122.027 121.223 0.042 0.000 2.131 127 L HA -0.049 4.294 4.340 0.005 0.000 0.210 127 L C 2.990 179.937 176.870 0.128 0.000 1.092 127 L CA 1.042 55.954 54.840 0.120 0.000 0.759 127 L CB -0.597 41.537 42.059 0.126 0.000 0.903 127 L HN 0.252 nan 8.230 nan 0.000 0.435 128 A N -1.234 121.616 122.820 0.049 0.000 1.930 128 A HA -0.192 4.131 4.320 0.005 0.000 0.217 128 A C 2.532 180.124 177.584 0.013 0.000 1.175 128 A CA 1.914 53.969 52.037 0.030 0.000 0.627 128 A CB -0.477 18.515 19.000 -0.014 0.000 0.815 128 A HN 0.339 nan 8.150 nan 0.000 0.443 129 S N -0.747 114.942 115.700 -0.018 0.000 2.395 129 S HA -0.116 4.357 4.470 0.005 0.000 0.225 129 S C 1.859 176.395 174.600 -0.106 0.000 1.027 129 S CA 1.262 59.433 58.200 -0.048 0.000 0.965 129 S CB -0.314 62.857 63.200 -0.049 0.000 0.812 129 S HN 0.639 nan 8.310 nan 0.000 0.482 130 E N -0.828 119.263 120.200 -0.183 0.000 2.153 130 E HA -0.122 4.231 4.350 0.005 0.000 0.194 130 E C 0.163 176.360 176.600 -0.672 0.000 0.988 130 E CA 1.078 57.192 56.400 -0.477 0.000 0.811 130 E CB 0.002 29.297 29.700 -0.675 0.000 0.746 130 E HN 0.690 nan 8.360 nan 0.000 0.466 131 Y N -0.262 120.033 120.300 -0.009 0.000 2.715 131 Y HA 0.156 4.708 4.550 0.003 0.000 0.255 131 Y C -0.434 175.462 175.900 -0.006 0.000 1.139 131 Y CA -0.667 57.429 58.100 -0.006 0.000 1.151 131 Y CB 0.451 38.908 38.460 -0.006 0.000 1.201 131 Y HN -0.132 nan 8.280 nan 0.000 0.556 132 D N 0.489 120.928 120.400 0.064 0.000 2.701 132 D HA -0.190 4.453 4.640 0.005 0.000 0.235 132 D C 0.542 176.871 176.300 0.049 0.000 1.155 132 D CA 0.990 55.015 54.000 0.041 0.000 0.649 132 D CB -0.617 40.204 40.800 0.035 0.000 1.050 132 D HN 0.441 nan 8.370 nan 0.000 0.425 133 A N 0.294 123.147 122.820 0.055 0.000 2.272 133 A HA 0.300 4.623 4.320 0.005 0.000 0.275 133 A C 0.399 177.982 177.584 -0.002 0.000 1.096 133 A CA -0.303 51.753 52.037 0.033 0.000 0.822 133 A CB 0.634 19.654 19.000 0.034 0.000 1.088 133 A HN 0.072 nan 8.150 nan 0.000 0.495 134 D N 0.387 120.775 120.400 -0.020 0.000 2.389 134 D HA 0.242 4.885 4.640 0.005 0.000 0.263 134 D C -1.622 174.634 176.300 -0.073 0.000 1.255 134 D CA -1.099 52.876 54.000 -0.041 0.000 0.914 134 D CB 0.764 41.537 40.800 -0.044 0.000 1.116 134 D HN 0.107 nan 8.370 nan 0.000 0.502 135 P HA -0.056 nan 4.420 nan 0.000 0.223 135 P C 0.833 178.081 177.300 -0.087 0.000 1.151 135 P CA 0.717 63.780 63.100 -0.061 0.000 0.787 135 P CB 0.210 31.888 31.700 -0.037 0.000 0.788 136 A N -0.419 122.345 122.820 -0.094 0.000 1.969 136 A HA -0.106 4.217 4.320 0.005 0.000 0.218 136 A C 2.131 179.560 177.584 -0.259 0.000 1.169 136 A CA 1.681 53.655 52.037 -0.106 0.000 0.635 136 A CB -1.300 17.668 19.000 -0.053 0.000 0.810 136 A HN 0.146 nan 8.150 nan 0.000 0.445 137 S N -0.200 115.250 115.700 -0.417 0.000 2.603 137 S HA 0.323 4.796 4.470 0.005 0.000 0.220 137 S C 0.932 175.218 174.600 -0.525 0.000 0.967 137 S CA 0.362 57.997 58.200 -0.942 0.000 0.920 137 S CB -0.107 62.708 63.200 -0.642 0.000 0.773 137 S HN 0.666 nan 8.310 nan 0.000 0.529 138 A N 3.530 126.195 122.820 -0.259 0.000 3.015 138 A HA 0.437 4.760 4.320 0.005 0.000 0.293 138 A C 0.041 177.582 177.584 -0.072 0.000 1.572 138 A CA -0.623 51.336 52.037 -0.130 0.000 1.274 138 A CB -0.330 18.621 19.000 -0.082 0.000 1.156 138 A HN 0.439 nan 8.150 nan 0.000 0.562 139 D N -0.461 119.916 120.400 -0.039 0.000 2.609 139 D HA 0.101 4.744 4.640 0.005 0.000 0.239 139 D C 0.481 176.816 176.300 0.057 0.000 1.229 139 D CA 0.147 54.158 54.000 0.018 0.000 0.808 139 D CB 0.704 41.527 40.800 0.038 0.000 1.448 139 D HN 0.216 nan 8.370 nan 0.000 0.433 140 S N -0.378 115.357 115.700 0.058 0.000 2.595 140 S HA -0.066 4.407 4.470 0.005 0.000 0.235 140 S C 1.093 175.766 174.600 0.121 0.000 0.974 140 S CA 0.179 58.431 58.200 0.087 0.000 0.942 140 S CB -0.285 62.949 63.200 0.056 0.000 0.766 140 S HN 0.384 nan 8.310 nan 0.000 0.536 141 R N -0.366 120.190 120.500 0.093 0.000 2.616 141 R HA 0.336 4.679 4.340 0.005 0.000 0.427 141 R C -0.585 175.716 176.300 0.002 0.000 1.030 141 R CA -0.548 55.579 56.100 0.045 0.000 1.133 141 R CB -0.881 29.417 30.300 -0.004 0.000 1.444 141 R HN 0.772 nan 8.270 nan 0.000 0.578 142 H N -0.299 118.761 119.070 -0.016 0.000 2.764 142 H HA 0.275 4.829 4.556 -0.003 0.000 0.341 142 H C -0.436 174.915 175.328 0.038 0.000 1.072 142 H CA 0.291 56.329 56.048 -0.017 0.000 1.444 142 H CB 0.264 30.011 29.762 -0.025 0.000 1.458 142 H HN 0.161 nan 8.280 nan 0.000 0.572 143 Y N 2.453 122.561 120.300 -0.319 0.000 2.359 143 Y HA 0.271 4.820 4.550 -0.001 0.000 0.330 143 Y C 1.093 177.092 175.900 0.165 0.000 1.143 143 Y CA 0.737 58.815 58.100 -0.036 0.000 1.318 143 Y CB 1.094 39.421 38.460 -0.221 0.000 1.234 143 Y HN 0.778 nan 8.280 nan 0.000 0.522 144 G N 3.891 113.103 108.800 0.688 0.000 2.441 144 G HA2 0.437 4.400 3.960 0.005 0.000 0.334 144 G HA3 0.437 4.400 3.960 0.005 0.000 0.334 144 G C -0.716 174.556 174.900 0.620 0.000 1.161 144 G CA -1.040 44.440 45.100 0.632 0.000 0.935 144 G HN 0.411 nan 8.290 nan 0.000 0.488 145 R N -0.279 120.469 120.500 0.413 0.000 2.537 145 R HA 0.113 4.456 4.340 0.005 0.000 0.280 145 R C -0.622 175.798 176.300 0.200 0.000 1.058 145 R CA -0.580 55.612 56.100 0.153 0.000 1.057 145 R CB 1.343 31.681 30.300 0.064 0.000 0.973 145 R HN 0.298 nan 8.270 nan 0.000 0.438 146 L N 2.688 123.979 121.223 0.112 0.000 2.257 146 L HA 0.324 4.667 4.340 0.005 0.000 0.290 146 L C -0.115 176.911 176.870 0.259 0.000 1.044 146 L CA -0.191 54.761 54.840 0.188 0.000 0.810 146 L CB 1.000 43.174 42.059 0.191 0.000 1.193 146 L HN 0.737 nan 8.230 nan 0.000 0.425 147 A N 3.712 126.636 122.820 0.173 0.000 2.425 147 A HA 0.520 4.842 4.320 0.005 0.000 0.242 147 A C 1.250 178.845 177.584 0.018 0.000 1.077 147 A CA 0.419 52.525 52.037 0.116 0.000 0.781 147 A CB -0.201 18.840 19.000 0.069 0.000 1.020 147 A HN 1.882 nan 8.150 nan 0.000 0.494 148 G N -0.825 107.943 108.800 -0.053 0.000 2.176 148 G HA2 -0.150 3.813 3.960 0.005 0.000 0.232 148 G HA3 -0.150 3.813 3.960 0.005 0.000 0.232 148 G C -0.161 174.497 174.900 -0.402 0.000 0.986 148 G CA 0.259 45.165 45.100 -0.323 0.000 0.643 148 G HN 0.752 nan 8.290 nan 0.000 0.522 149 F N 0.551 120.661 119.950 0.267 0.000 2.593 149 F HA 0.695 5.226 4.527 0.006 0.000 0.320 149 F C 0.726 176.605 175.800 0.130 0.000 1.060 149 F CA -0.710 57.437 58.000 0.246 0.000 0.940 149 F CB 1.695 40.714 39.000 0.033 0.000 1.268 149 F HN -0.074 nan 8.300 nan 0.000 0.475 150 T N 1.308 115.868 114.554 0.011 0.000 2.869 150 T HA 0.084 4.437 4.350 0.005 0.000 0.295 150 T C -0.114 174.491 174.700 -0.160 0.000 0.987 150 T CA -0.448 61.459 62.100 -0.321 0.000 1.109 150 T CB 0.261 68.751 68.868 -0.630 0.000 0.932 150 T HN 0.347 nan 8.240 nan 0.000 0.518 151 N N 2.200 120.808 118.700 -0.153 0.000 2.420 151 N HA 0.086 4.829 4.740 0.005 0.000 0.262 151 N C 0.901 176.334 175.510 -0.128 0.000 1.144 151 N CA -0.288 52.691 53.050 -0.119 0.000 0.952 151 N CB 0.627 39.064 38.487 -0.084 0.000 1.081 151 N HN 0.373 nan 8.380 nan 0.000 0.480 152 R N 2.200 122.632 120.500 -0.113 0.000 2.223 152 R HA 0.033 4.376 4.340 0.005 0.000 0.198 152 R C 1.457 177.716 176.300 -0.067 0.000 0.984 152 R CA 0.330 56.370 56.100 -0.100 0.000 1.018 152 R CB 0.004 30.244 30.300 -0.100 0.000 0.945 152 R HN 0.375 nan 8.270 nan 0.000 0.479 153 K N 0.604 120.977 120.400 -0.046 0.000 2.031 153 K HA -0.031 4.292 4.320 0.005 0.000 0.205 153 K C 0.979 177.560 176.600 -0.031 0.000 1.049 153 K CA 1.233 57.506 56.287 -0.025 0.000 0.939 153 K CB -0.960 31.541 32.500 0.002 0.000 0.717 153 K HN 0.624 nan 8.250 nan 0.000 0.438 154 D N 0.459 120.836 120.400 -0.038 0.000 2.414 154 D HA 0.449 5.092 4.640 0.005 0.000 0.242 154 D C 0.385 176.652 176.300 -0.056 0.000 1.129 154 D CA 0.549 54.523 54.000 -0.042 0.000 0.885 154 D CB -0.455 40.317 40.800 -0.046 0.000 1.198 154 D HN 0.578 nan 8.370 nan 0.000 0.437 164 P HA 0.494 nan 4.420 nan 0.000 0.279 164 P C -0.896 176.289 177.300 -0.192 0.000 1.239 164 P CA -0.309 62.692 63.100 -0.164 0.000 0.789 164 P CB 0.442 32.100 31.700 -0.070 0.000 0.933 165 W N 1.509 122.789 121.300 -0.033 0.000 2.216 165 W HA 0.222 4.885 4.660 0.005 0.000 0.326 165 W C 0.200 176.698 176.519 -0.035 0.000 1.319 165 W CA -0.485 56.838 57.345 -0.035 0.000 1.213 165 W CB 0.503 29.935 29.460 -0.046 0.000 1.171 165 W HN 0.071 nan 8.180 nan 0.000 0.557 166 V N 5.906 125.964 119.914 0.240 0.000 2.470 166 V HA 0.138 4.261 4.120 0.005 0.000 0.276 166 V C 0.264 176.442 176.094 0.139 0.000 1.040 166 V CA -0.372 62.013 62.300 0.142 0.000 1.008 166 V CB -0.196 31.697 31.823 0.118 0.000 0.990 166 V HN 0.322 nan 8.190 nan 0.000 0.477 167 L N 5.454 126.736 121.223 0.097 0.000 2.334 167 L HA 0.546 4.889 4.340 0.005 0.000 0.276 167 L C -0.480 176.440 176.870 0.084 0.000 1.014 167 L CA -0.833 54.051 54.840 0.073 0.000 0.815 167 L CB 1.896 43.995 42.059 0.067 0.000 1.268 167 L HN 0.456 nan 8.230 nan 0.000 0.428 168 L N 3.522 124.780 121.223 0.059 0.000 2.282 168 L HA 0.314 4.657 4.340 0.005 0.000 0.287 168 L C 1.203 178.115 176.870 0.071 0.000 1.075 168 L CA 0.152 55.035 54.840 0.073 0.000 0.839 168 L CB 0.194 42.279 42.059 0.042 0.000 1.219 168 L HN 0.496 nan 8.230 nan 0.000 0.434 169 R N 2.776 123.340 120.500 0.107 0.000 2.057 169 R HA 0.035 4.378 4.340 0.005 0.000 0.229 169 R C -0.050 176.283 176.300 0.056 0.000 1.136 169 R CA 1.150 57.307 56.100 0.095 0.000 0.952 169 R CB -0.278 30.105 30.300 0.138 0.000 0.848 169 R HN 0.829 nan 8.270 nan 0.000 0.430 170 E N -0.710 119.525 120.200 0.057 0.000 2.383 170 E HA 0.381 4.734 4.350 0.005 0.000 0.275 170 E C -1.112 175.519 176.600 0.051 0.000 0.918 170 E CA -0.810 55.614 56.400 0.039 0.000 0.764 170 E CB 2.093 31.807 29.700 0.023 0.000 1.252 170 E HN -0.028 nan 8.360 nan 0.000 0.449 171 S N 0.997 116.721 115.700 0.039 0.000 2.630 171 S HA 0.128 4.600 4.470 0.005 0.000 0.173 171 S C 0.449 175.068 174.600 0.032 0.000 1.048 171 S CA -0.826 57.400 58.200 0.042 0.000 1.172 171 S CB 0.210 63.430 63.200 0.032 0.000 1.638 171 S HN 0.590 nan 8.310 nan 0.000 0.429 172 K N 1.690 122.110 120.400 0.034 0.000 2.155 172 K HA 0.152 4.475 4.320 0.005 0.000 0.203 172 K C 1.538 178.157 176.600 0.032 0.000 1.052 172 K CA 1.418 57.721 56.287 0.028 0.000 0.948 172 K CB -1.240 31.275 32.500 0.024 0.000 0.728 172 K HN 1.367 nan 8.250 nan 0.000 0.448 173 G N 1.200 110.026 108.800 0.044 0.000 2.155 173 G HA2 -0.286 3.677 3.960 0.005 0.000 0.257 173 G HA3 -0.286 3.677 3.960 0.005 0.000 0.257 173 G C -0.123 174.805 174.900 0.047 0.000 0.983 173 G CA 0.631 45.760 45.100 0.048 0.000 0.676 173 G HN 0.308 nan 8.290 nan 0.000 0.528 174 K N 0.474 120.900 120.400 0.043 0.000 2.144 174 K HA 0.586 4.909 4.320 0.005 0.000 0.270 174 K C 0.961 177.589 176.600 0.047 0.000 1.005 174 K CA 0.062 56.373 56.287 0.039 0.000 0.932 174 K CB 1.136 33.654 32.500 0.030 0.000 1.021 174 K HN 0.424 nan 8.250 nan 0.000 0.462 175 T N 2.243 116.824 114.554 0.044 0.000 2.908 175 T HA 0.219 4.572 4.350 0.005 0.000 0.301 175 T C 0.558 175.284 174.700 0.044 0.000 1.019 175 T CA -0.092 62.036 62.100 0.047 0.000 1.152 175 T CB 0.457 69.349 68.868 0.040 0.000 0.966 175 T HN 0.763 nan 8.240 nan 0.000 0.540 176 A N 3.606 126.456 122.820 0.050 0.000 2.483 176 A HA 0.248 4.571 4.320 0.005 0.000 0.238 176 A C 1.743 179.350 177.584 0.038 0.000 1.070 176 A CA -0.331 51.732 52.037 0.044 0.000 0.770 176 A CB -0.121 18.910 19.000 0.051 0.000 1.008 176 A HN 0.911 nan 8.150 nan 0.000 0.497 177 T N 2.131 116.705 114.554 0.033 0.000 2.720 177 T HA -0.105 4.248 4.350 0.005 0.000 0.268 177 T C 1.837 176.556 174.700 0.032 0.000 1.037 177 T CA 1.945 64.062 62.100 0.029 0.000 1.144 177 T CB -0.213 68.671 68.868 0.026 0.000 0.864 177 T HN 0.915 nan 8.240 nan 0.000 0.444 178 A N 1.030 123.873 122.820 0.039 0.000 2.238 178 A HA 0.466 4.789 4.320 0.005 0.000 0.208 178 A C 2.325 179.933 177.584 0.040 0.000 1.177 178 A CA 0.866 52.927 52.037 0.040 0.000 0.804 178 A CB -0.996 18.035 19.000 0.052 0.000 0.823 178 A HN 0.462 nan 8.150 nan 0.000 0.482 179 G N 1.554 110.378 108.800 0.040 0.000 2.628 179 G HA2 -0.245 3.718 3.960 0.005 0.000 0.217 179 G HA3 -0.245 3.718 3.960 0.005 0.000 0.217 179 G C -0.242 174.677 174.900 0.032 0.000 1.240 179 G CA 1.468 46.592 45.100 0.041 0.000 0.792 179 G HN 0.473 nan 8.290 nan 0.000 0.593 180 P HA -0.067 nan 4.420 nan 0.000 0.216 180 P C 2.088 179.399 177.300 0.018 0.000 1.150 180 P CA 2.101 65.212 63.100 0.020 0.000 0.843 180 P CB -0.184 31.527 31.700 0.017 0.000 0.787 181 A N -0.910 121.922 122.820 0.020 0.000 1.930 181 A HA -0.122 4.201 4.320 0.005 0.000 0.217 181 A C 2.190 179.785 177.584 0.019 0.000 1.175 181 A CA 1.224 53.272 52.037 0.018 0.000 0.627 181 A CB -1.583 17.429 19.000 0.020 0.000 0.815 181 A HN 0.117 nan 8.150 nan 0.000 0.443 182 L N -0.454 120.784 121.223 0.025 0.000 2.131 182 L HA -0.151 4.192 4.340 0.005 0.000 0.210 182 L C 2.451 179.333 176.870 0.019 0.000 1.092 182 L CA 0.869 55.724 54.840 0.026 0.000 0.759 182 L CB -0.347 41.734 42.059 0.038 0.000 0.903 182 L HN 0.253 nan 8.230 nan 0.000 0.435 183 V N -0.844 119.080 119.914 0.017 0.000 2.379 183 V HA -0.275 3.848 4.120 0.005 0.000 0.245 183 V C 2.366 178.464 176.094 0.007 0.000 1.044 183 V CA 1.532 63.838 62.300 0.010 0.000 1.036 183 V CB -0.497 31.331 31.823 0.008 0.000 0.664 183 V HN 0.459 nan 8.190 nan 0.000 0.453 184 Q N -0.379 119.426 119.800 0.008 0.000 2.084 184 Q HA -0.285 4.058 4.340 0.005 0.000 0.202 184 Q C 2.392 178.394 176.000 0.004 0.000 0.978 184 Q CA 2.055 57.861 55.803 0.005 0.000 0.844 184 Q CB -0.193 28.549 28.738 0.006 0.000 0.898 184 Q HN 0.664 nan 8.270 nan 0.000 0.426 185 Q N -0.197 119.606 119.800 0.006 0.000 2.079 185 Q HA -0.138 4.205 4.340 0.005 0.000 0.200 185 Q C 2.014 178.015 176.000 0.002 0.000 0.974 185 Q CA 1.168 56.973 55.803 0.003 0.000 0.840 185 Q CB -0.100 28.641 28.738 0.004 0.000 0.898 185 Q HN 0.389 nan 8.270 nan 0.000 0.430 186 A N 0.375 123.197 122.820 0.003 0.000 1.933 186 A HA -0.112 4.211 4.320 0.005 0.000 0.218 186 A C 2.218 179.802 177.584 -0.000 0.000 1.175 186 A CA 1.594 53.633 52.037 0.002 0.000 0.628 186 A CB -1.231 17.771 19.000 0.004 0.000 0.814 186 A HN 0.589 nan 8.150 nan 0.000 0.444 187 G N -1.020 107.780 108.800 -0.000 0.000 2.446 187 G HA2 -0.237 3.726 3.960 0.005 0.000 0.217 187 G HA3 -0.237 3.726 3.960 0.005 0.000 0.217 187 G C 1.584 176.483 174.900 -0.002 0.000 1.168 187 G CA 0.994 46.093 45.100 -0.002 0.000 0.771 187 G HN 0.498 nan 8.290 nan 0.000 0.551 188 Q N 0.105 119.904 119.800 -0.001 0.000 2.079 188 Q HA -0.093 4.249 4.340 0.005 0.000 0.200 188 Q C 2.709 178.708 176.000 -0.002 0.000 0.974 188 Q CA 1.297 57.099 55.803 -0.002 0.000 0.840 188 Q CB -0.399 28.338 28.738 -0.001 0.000 0.898 188 Q HN 0.630 nan 8.270 nan 0.000 0.430 189 Q N 0.104 119.902 119.800 -0.003 0.000 2.124 189 Q HA -0.098 4.245 4.340 0.005 0.000 0.202 189 Q C 2.177 178.174 176.000 -0.004 0.000 0.977 189 Q CA 0.928 56.729 55.803 -0.004 0.000 0.850 189 Q CB -0.077 28.658 28.738 -0.004 0.000 0.901 189 Q HN 0.358 nan 8.270 nan 0.000 0.429 190 I N 0.865 121.433 120.570 -0.003 0.000 2.202 190 I HA -0.282 3.890 4.170 0.005 0.000 0.242 190 I C 2.437 178.552 176.117 -0.003 0.000 1.091 190 I CA 1.543 62.841 61.300 -0.003 0.000 1.368 190 I CB -0.253 37.745 38.000 -0.003 0.000 1.058 190 I HN 0.296 nan 8.210 nan 0.000 0.410 191 E N 0.876 121.074 120.200 -0.003 0.000 2.208 191 E HA -0.209 4.144 4.350 0.005 0.000 0.193 191 E C 2.148 178.746 176.600 -0.003 0.000 0.988 191 E CA 1.127 57.525 56.400 -0.003 0.000 0.828 191 E CB -0.353 29.345 29.700 -0.003 0.000 0.763 191 E HN 0.538 nan 8.360 nan 0.000 0.478 192 Q N 1.233 121.031 119.800 -0.003 0.000 2.123 192 Q HA 0.160 4.503 4.340 0.005 0.000 0.199 192 Q C 2.292 178.290 176.000 -0.003 0.000 0.966 192 Q CA 1.592 57.393 55.803 -0.003 0.000 0.845 192 Q CB -0.649 28.087 28.738 -0.003 0.000 0.907 192 Q HN 0.526 nan 8.270 nan 0.000 0.439 193 A N 0.088 122.906 122.820 -0.004 0.000 1.968 193 A HA 0.130 4.453 4.320 0.005 0.000 0.217 193 A C 2.474 180.056 177.584 -0.003 0.000 1.169 193 A CA 2.106 54.141 52.037 -0.004 0.000 0.638 193 A CB -0.693 18.304 19.000 -0.004 0.000 0.812 193 A HN 0.802 nan 8.150 nan 0.000 0.446 194 Q N -0.721 119.077 119.800 -0.003 0.000 2.172 194 Q HA -0.132 4.211 4.340 0.005 0.000 0.200 194 Q C 2.284 178.283 176.000 -0.003 0.000 0.964 194 Q CA 1.670 57.471 55.803 -0.003 0.000 0.855 194 Q CB -0.809 27.928 28.738 -0.003 0.000 0.918 194 Q HN 0.591 nan 8.270 nan 0.000 0.444 195 R N 0.399 120.897 120.500 -0.003 0.000 2.115 195 R HA -0.003 4.340 4.340 0.005 0.000 0.230 195 R C 1.171 177.469 176.300 -0.002 0.000 1.111 195 R CA 0.880 56.978 56.100 -0.002 0.000 0.976 195 R CB -0.233 30.066 30.300 -0.002 0.000 0.870 195 R HN 0.755 nan 8.270 nan 0.000 0.445 196 Q N 1.552 121.351 119.800 -0.003 0.000 3.159 196 Q HA 0.037 4.380 4.340 0.005 0.000 0.280 196 Q C 1.018 177.017 176.000 -0.003 0.000 1.403 196 Q CA 0.363 56.164 55.803 -0.003 0.000 0.957 196 Q CB 0.227 28.963 28.738 -0.003 0.000 1.729 196 Q HN 0.727 nan 8.270 nan 0.000 0.551 197 Q N -1.837 117.962 119.800 -0.002 0.000 2.402 197 Q HA 0.192 4.535 4.340 0.005 0.000 0.231 197 Q C 0.743 176.742 176.000 -0.002 0.000 0.888 197 Q CA 0.586 56.387 55.803 -0.002 0.000 0.938 197 Q CB 0.157 28.894 28.738 -0.002 0.000 1.086 197 Q HN 0.308 nan 8.270 nan 0.000 0.543 198 E N 0.000 120.199 120.200 -0.002 0.000 2.725 198 E HA 0.000 4.353 4.350 0.005 0.000 0.291 198 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 198 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440