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 1xe7_1_C DATA FIRST_RESID 9 DATA SEQUENCE ANAAIEPASF VKVPMPEPPS SLQQLINDWQ LIKHREGGYF KETDRSPYTM DATA SEQUENCE EVEKXXXXXX XXXEMVTRNQ STLIYYLLTP DSPIGKFHKN INRIIHILQR DATA SEQUENCE GKGQYVLVYP DGQVKSFKVG FDYKNGEVSQ WVVPGGVFKA SFLLPNEEFD DATA SEQUENCE NGFLISEVVV PGFDFEDHTF LKGEDELKHL VGPEKAAELA FLAHH 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.629 177.584 0.074 0.000 1.274 9 A CA 0.000 52.067 52.037 0.051 0.000 0.836 9 A CB 0.000 19.023 19.000 0.039 0.000 0.831 10 N N 1.548 120.299 118.700 0.085 0.000 2.301 10 N HA 0.215 4.955 4.740 0.000 0.000 0.267 10 N C 0.708 176.271 175.510 0.089 0.000 1.304 10 N CA 0.659 53.772 53.050 0.105 0.000 0.851 10 N CB 0.671 39.219 38.487 0.101 0.000 1.070 10 N HN 0.870 nan 8.380 nan 0.000 0.483 11 A N 2.544 125.421 122.820 0.095 0.000 2.440 11 A HA 0.456 4.776 4.320 0.000 0.000 0.251 11 A C 0.477 178.110 177.584 0.081 0.000 1.089 11 A CA -0.595 51.484 52.037 0.070 0.000 0.779 11 A CB 0.431 19.459 19.000 0.046 0.000 1.022 11 A HN 0.731 nan 8.150 nan 0.000 0.492 12 A N 2.289 125.152 122.820 0.071 0.000 2.483 12 A HA 0.464 4.784 4.320 0.000 0.000 0.238 12 A C 0.103 177.758 177.584 0.119 0.000 1.070 12 A CA -0.054 52.031 52.037 0.080 0.000 0.770 12 A CB -0.172 18.860 19.000 0.053 0.000 1.008 12 A HN 0.753 nan 8.150 nan 0.000 0.497 13 I N 1.994 122.647 120.570 0.138 0.000 2.287 13 I HA 0.185 4.355 4.170 0.000 0.000 0.290 13 I C -0.100 176.061 176.117 0.074 0.000 1.069 13 I CA 0.406 61.830 61.300 0.206 0.000 1.237 13 I CB 0.417 38.556 38.000 0.232 0.000 1.418 13 I HN 0.696 nan 8.210 nan 0.000 0.481 14 E N 7.831 128.077 120.200 0.076 0.000 3.374 14 E HA 0.237 4.587 4.350 0.000 0.000 0.223 14 E C -2.339 174.225 176.600 -0.060 0.000 1.210 14 E CA -1.631 54.750 56.400 -0.031 0.000 0.987 14 E CB 0.612 30.311 29.700 -0.002 0.000 1.322 14 E HN 0.397 nan 8.360 nan 0.000 0.404 15 P HA -0.017 nan 4.420 nan 0.000 0.264 15 P C -0.155 177.047 177.300 -0.162 0.000 1.183 15 P CA 0.202 63.127 63.100 -0.292 0.000 0.763 15 P CB 0.965 32.231 31.700 -0.723 0.000 0.807 16 A N 2.914 125.699 122.820 -0.058 0.000 2.275 16 A HA 0.308 4.628 4.320 0.000 0.000 0.282 16 A C 1.855 179.370 177.584 -0.115 0.000 1.275 16 A CA 0.336 52.324 52.037 -0.082 0.000 0.842 16 A CB -0.557 18.408 19.000 -0.058 0.000 1.280 16 A HN 0.616 nan 8.150 nan 0.000 0.508 17 S N -0.768 114.824 115.700 -0.180 0.000 2.359 17 S HA -0.228 4.242 4.470 0.000 0.000 0.223 17 S C 1.597 176.149 174.600 -0.079 0.000 1.039 17 S CA 2.149 60.230 58.200 -0.197 0.000 1.042 17 S CB -0.931 62.068 63.200 -0.334 0.000 0.915 17 S HN 0.534 nan 8.310 nan 0.000 0.439 18 F N 2.078 122.014 119.950 -0.023 0.000 2.126 18 F HA -0.012 4.515 4.527 0.000 0.000 0.299 18 F C 2.676 178.470 175.800 -0.009 0.000 1.096 18 F CA 0.104 58.099 58.000 -0.009 0.000 1.255 18 F CB -1.292 37.713 39.000 0.008 0.000 0.997 18 F HN 0.081 nan 8.300 nan 0.000 0.479 19 V N -0.144 119.872 119.914 0.169 0.000 2.427 19 V HA -0.247 3.873 4.120 0.000 0.000 0.248 19 V C 2.267 178.348 176.094 -0.022 0.000 1.051 19 V CA 1.666 64.011 62.300 0.075 0.000 1.048 19 V CB -0.601 31.227 31.823 0.009 0.000 0.666 19 V HN 0.290 nan 8.190 nan 0.000 0.456 20 K N -0.266 120.087 120.400 -0.078 0.000 2.076 20 K HA 0.057 4.377 4.320 0.000 0.000 0.204 20 K C 0.362 176.942 176.600 -0.034 0.000 1.051 20 K CA 0.919 57.136 56.287 -0.116 0.000 0.949 20 K CB 0.202 32.611 32.500 -0.151 0.000 0.726 20 K HN 0.321 nan 8.250 nan 0.000 0.443 21 V N 3.997 123.921 119.914 0.017 0.000 2.380 21 V HA 0.166 4.286 4.120 0.000 0.000 0.272 21 V C -2.483 173.685 176.094 0.124 0.000 1.011 21 V CA -1.810 60.519 62.300 0.049 0.000 0.826 21 V CB 1.147 32.987 31.823 0.029 0.000 1.040 21 V HN 0.104 nan 8.190 nan 0.000 0.441 22 P HA 0.086 nan 4.420 nan 0.000 0.269 22 P C -0.021 177.321 177.300 0.070 0.000 1.209 22 P CA -0.218 62.940 63.100 0.096 0.000 0.776 22 P CB 1.018 32.750 31.700 0.052 0.000 0.876 23 M N 4.710 124.308 119.600 -0.003 0.000 2.245 23 M HA 0.093 4.573 4.480 0.000 0.000 0.330 23 M C -1.233 175.053 176.300 -0.024 0.000 1.098 23 M CA -1.637 53.642 55.300 -0.035 0.000 1.172 23 M CB 0.866 33.342 32.600 -0.208 0.000 1.467 23 M HN 0.223 nan 8.290 nan 0.000 0.454 24 P HA -0.042 nan 4.420 nan 0.000 0.217 24 P C -0.497 176.800 177.300 -0.006 0.000 1.151 24 P CA 1.537 64.636 63.100 -0.002 0.000 0.828 24 P CB 0.251 31.953 31.700 0.003 0.000 0.788 25 E N -0.880 119.304 120.200 -0.027 0.000 2.393 25 E HA 0.399 4.749 4.350 0.000 0.000 0.273 25 E C -2.661 173.894 176.600 -0.076 0.000 0.918 25 E CA -2.642 53.742 56.400 -0.028 0.000 0.773 25 E CB 1.726 31.410 29.700 -0.027 0.000 1.275 25 E HN 0.043 nan 8.360 nan 0.000 0.451 26 P HA 0.190 nan 4.420 nan 0.000 0.272 26 P C -2.408 174.788 177.300 -0.172 0.000 1.223 26 P CA -1.177 61.824 63.100 -0.165 0.000 0.784 26 P CB -0.275 31.290 31.700 -0.224 0.000 0.923 27 P HA 0.030 nan 4.420 nan 0.000 0.271 27 P C 0.896 178.095 177.300 -0.169 0.000 1.218 27 P CA 0.090 63.089 63.100 -0.168 0.000 0.780 27 P CB 0.377 31.969 31.700 -0.179 0.000 0.901 28 S N 2.188 117.810 115.700 -0.129 0.000 2.407 28 S HA -0.268 4.202 4.470 0.000 0.000 0.244 28 S C 2.075 176.582 174.600 -0.155 0.000 1.077 28 S CA 2.641 60.768 58.200 -0.123 0.000 1.159 28 S CB -1.325 61.821 63.200 -0.090 0.000 1.045 28 S HN 0.816 nan 8.310 nan 0.000 0.438 29 S N 2.008 117.607 115.700 -0.168 0.000 2.365 29 S HA -0.090 4.380 4.470 0.000 0.000 0.225 29 S C 1.841 176.278 174.600 -0.272 0.000 1.039 29 S CA 1.495 59.576 58.200 -0.198 0.000 1.033 29 S CB -0.820 62.261 63.200 -0.200 0.000 0.887 29 S HN 0.483 nan 8.310 nan 0.000 0.447 30 L N 0.680 121.710 121.223 -0.322 0.000 2.156 30 L HA -0.013 4.327 4.340 0.000 0.000 0.208 30 L C 3.103 179.760 176.870 -0.356 0.000 1.095 30 L CA 1.356 55.964 54.840 -0.386 0.000 0.770 30 L CB -0.596 41.217 42.059 -0.410 0.000 0.914 30 L HN 0.375 nan 8.230 nan 0.000 0.439 31 Q N 0.454 120.085 119.800 -0.283 0.000 2.124 31 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 31 Q C 2.159 178.029 176.000 -0.217 0.000 0.977 31 Q CA 1.662 57.318 55.803 -0.245 0.000 0.850 31 Q CB -0.049 28.587 28.738 -0.169 0.000 0.901 31 Q HN 0.469 nan 8.270 nan 0.000 0.429 32 Q N -0.573 119.105 119.800 -0.203 0.000 2.079 32 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 32 Q C 2.009 177.867 176.000 -0.237 0.000 0.974 32 Q CA 1.265 56.962 55.803 -0.177 0.000 0.840 32 Q CB -0.222 28.425 28.738 -0.151 0.000 0.898 32 Q HN 0.359 nan 8.270 nan 0.000 0.430 33 L N 0.881 121.898 121.223 -0.342 0.000 2.046 33 L HA -0.148 4.192 4.340 0.000 0.000 0.208 33 L C 1.994 178.597 176.870 -0.444 0.000 1.077 33 L CA 1.554 56.068 54.840 -0.544 0.000 0.747 33 L CB -0.329 41.354 42.059 -0.627 0.000 0.896 33 L HN 0.171 nan 8.230 nan 0.000 0.432 34 I N -0.153 120.211 120.570 -0.343 0.000 2.226 34 I HA -0.305 3.865 4.170 0.000 0.000 0.245 34 I C 2.047 178.104 176.117 -0.100 0.000 1.100 34 I CA 1.229 62.382 61.300 -0.245 0.000 1.374 34 I CB -0.491 37.267 38.000 -0.404 0.000 1.057 34 I HN 0.390 nan 8.210 nan 0.000 0.413 35 N N 0.716 119.352 118.700 -0.106 0.000 2.135 35 N HA -0.153 4.587 4.740 0.000 0.000 0.186 35 N C 1.439 176.954 175.510 0.010 0.000 1.027 35 N CA 1.305 54.333 53.050 -0.037 0.000 0.849 35 N CB -0.481 37.977 38.487 -0.047 0.000 1.002 35 N HN 0.300 nan 8.380 nan 0.000 0.425 36 D N -0.530 119.865 120.400 -0.007 0.000 2.144 36 D HA -0.128 4.512 4.640 0.000 0.000 0.199 36 D C 1.220 177.687 176.300 0.277 0.000 0.984 36 D CA 0.749 54.800 54.000 0.087 0.000 0.834 36 D CB -0.174 40.650 40.800 0.040 0.000 0.955 36 D HN 0.372 nan 8.370 nan 0.000 0.465 37 W N 0.536 121.801 121.300 -0.058 0.000 3.197 37 W HA 0.224 4.884 4.660 0.000 0.000 0.274 37 W C 0.584 177.084 176.519 -0.033 0.000 1.297 37 W CA -0.410 56.904 57.345 -0.053 0.000 1.662 37 W CB -0.631 28.762 29.460 -0.113 0.000 1.106 37 W HN 0.064 nan 8.180 nan 0.000 0.663 38 Q N 0.325 120.229 119.800 0.174 0.000 2.470 38 Q HA -0.205 4.135 4.340 0.000 0.000 0.294 38 Q C -0.557 175.495 176.000 0.087 0.000 1.356 38 Q CA 0.098 55.957 55.803 0.094 0.000 0.805 38 Q CB -1.361 27.412 28.738 0.059 0.000 1.157 38 Q HN 0.154 nan 8.270 nan 0.000 0.431 39 L N 1.228 122.526 121.223 0.124 0.000 2.371 39 L HA 0.409 4.749 4.340 0.000 0.000 0.272 39 L C 0.582 177.570 176.870 0.198 0.000 1.124 39 L CA -0.486 54.443 54.840 0.149 0.000 0.816 39 L CB 0.623 42.801 42.059 0.199 0.000 1.129 39 L HN 0.162 nan 8.230 nan 0.000 0.448 40 I N 2.472 123.133 120.570 0.152 0.000 2.530 40 I HA 0.249 4.419 4.170 0.000 0.000 0.297 40 I C 0.195 176.466 176.117 0.257 0.000 1.011 40 I CA -0.779 60.631 61.300 0.183 0.000 1.107 40 I CB 1.768 39.800 38.000 0.054 0.000 1.285 40 I HN 0.592 nan 8.210 nan 0.000 0.436 41 K N 4.328 124.764 120.400 0.061 0.000 2.416 41 K HA 0.019 4.339 4.320 0.000 0.000 0.283 41 K C -0.281 176.365 176.600 0.078 0.000 1.037 41 K CA 0.010 56.158 56.287 -0.231 0.000 0.995 41 K CB 0.312 32.584 32.500 -0.379 0.000 0.938 41 K HN 0.553 nan 8.250 nan 0.000 0.475 42 H N 2.659 121.771 119.070 0.069 0.000 2.615 42 H HA 0.068 4.624 4.556 0.000 0.000 0.363 42 H C 1.274 176.583 175.328 -0.033 0.000 1.148 42 H CA 0.212 56.287 56.048 0.045 0.000 1.401 42 H CB 1.149 30.873 29.762 -0.063 0.000 1.461 42 H HN 0.695 nan 8.280 nan 0.000 0.588 43 R N 1.773 122.010 120.500 -0.438 0.000 2.096 43 R HA -0.145 4.195 4.340 0.000 0.000 0.235 43 R C 0.775 177.115 176.300 0.068 0.000 1.127 43 R CA 1.854 57.827 56.100 -0.211 0.000 0.968 43 R CB 0.109 30.204 30.300 -0.341 0.000 0.861 43 R HN 0.668 nan 8.270 nan 0.000 0.440 44 E N -0.507 119.884 120.200 0.317 0.000 2.502 44 E HA 0.179 4.529 4.350 0.000 0.000 0.194 44 E C -0.122 176.556 176.600 0.130 0.000 1.062 44 E CA 0.684 57.237 56.400 0.255 0.000 0.867 44 E CB 0.949 30.734 29.700 0.141 0.000 0.888 44 E HN 0.576 nan 8.360 nan 0.000 0.510 45 G N -1.364 107.531 108.800 0.159 0.000 2.629 45 G HA2 0.353 4.313 3.960 0.000 0.000 0.686 45 G HA3 0.353 4.313 3.960 0.000 0.000 0.686 45 G C 0.213 175.193 174.900 0.133 0.000 1.232 45 G CA -0.618 44.532 45.100 0.083 0.000 0.803 45 G HN 0.747 nan 8.290 nan 0.000 0.638 46 G N -0.825 107.966 108.800 -0.016 0.000 2.795 46 G HA2 0.310 4.270 3.960 0.000 0.000 0.664 46 G HA3 0.310 4.270 3.960 0.000 0.000 0.664 46 G C -0.604 174.251 174.900 -0.076 0.000 1.381 46 G CA 0.193 45.239 45.100 -0.089 0.000 0.853 46 G HN 1.860 nan 8.290 nan 0.000 0.545 47 Y N -0.486 119.837 120.300 0.038 0.000 2.409 47 Y HA 0.767 5.317 4.550 0.000 0.000 0.339 47 Y C 0.678 176.806 175.900 0.381 0.000 1.033 47 Y CA -0.145 58.080 58.100 0.209 0.000 1.094 47 Y CB 1.889 40.402 38.460 0.089 0.000 1.210 47 Y HN 0.907 nan 8.280 nan 0.000 0.456 48 F N 0.033 120.197 119.950 0.356 0.000 2.745 48 F HA 0.825 5.352 4.527 0.000 0.000 0.316 48 F C -1.852 174.110 175.800 0.270 0.000 1.155 48 F CA -1.218 56.993 58.000 0.352 0.000 0.937 48 F CB 2.250 41.472 39.000 0.370 0.000 1.361 48 F HN 0.341 nan 8.300 nan 0.000 0.472 49 K N 1.944 122.244 120.400 -0.165 0.000 2.575 49 K HA 0.152 4.472 4.320 0.000 0.000 0.255 49 K C -1.949 174.608 176.600 -0.071 0.000 0.953 49 K CA -0.499 55.591 56.287 -0.327 0.000 0.840 49 K CB 2.097 34.565 32.500 -0.052 0.000 1.303 49 K HN 0.927 nan 8.250 nan 0.000 0.438 50 E N 2.747 122.881 120.200 -0.111 0.000 2.129 50 E HA 0.055 4.405 4.350 0.000 0.000 0.283 50 E C 0.294 176.860 176.600 -0.056 0.000 1.080 50 E CA -0.006 56.381 56.400 -0.022 0.000 0.867 50 E CB 0.733 30.435 29.700 0.004 0.000 1.056 50 E HN 0.658 nan 8.360 nan 0.000 0.404 51 T N 0.452 114.955 114.554 -0.084 0.000 3.022 51 T HA 0.118 4.468 4.350 0.000 0.000 0.250 51 T C 0.118 174.755 174.700 -0.106 0.000 1.060 51 T CA -0.115 61.916 62.100 -0.114 0.000 1.013 51 T CB 0.204 68.948 68.868 -0.208 0.000 0.982 51 T HN 0.437 nan 8.240 nan 0.000 0.508 52 D N 0.076 120.422 120.400 -0.090 0.000 2.937 52 D HA 0.426 5.066 4.640 0.000 0.000 0.215 52 D C -1.340 174.935 176.300 -0.043 0.000 1.274 52 D CA -0.586 53.373 54.000 -0.068 0.000 0.869 52 D CB 1.682 42.433 40.800 -0.083 0.000 1.675 52 D HN 0.165 nan 8.370 nan 0.000 0.538 53 R N 3.201 123.686 120.500 -0.025 0.000 2.473 53 R HA 0.463 4.803 4.340 0.000 0.000 0.303 53 R C -1.011 175.287 176.300 -0.004 0.000 1.002 53 R CA -0.650 55.445 56.100 -0.009 0.000 0.884 53 R CB 1.446 31.745 30.300 -0.002 0.000 1.173 53 R HN 0.380 nan 8.270 nan 0.000 0.464 54 S N 4.656 120.365 115.700 0.015 0.000 2.563 54 S HA 0.062 4.532 4.470 0.000 0.000 0.294 54 S C -1.264 173.344 174.600 0.013 0.000 1.279 54 S CA -1.017 57.214 58.200 0.051 0.000 1.069 54 S CB 0.828 64.087 63.200 0.098 0.000 0.828 54 S HN 0.612 nan 8.310 nan 0.000 0.497 55 P HA 0.026 nan 4.420 nan 0.000 0.236 55 P C -0.404 176.723 177.300 -0.289 0.000 1.177 55 P CA 0.492 63.473 63.100 -0.200 0.000 0.773 55 P CB 0.016 31.534 31.700 -0.302 0.000 0.878 56 Y N 1.049 121.338 120.300 -0.018 0.000 2.301 56 Y HA 0.336 4.886 4.550 0.000 0.000 0.325 56 Y C 1.737 177.627 175.900 -0.017 0.000 1.203 56 Y CA 0.083 58.173 58.100 -0.017 0.000 1.255 56 Y CB 0.620 39.068 38.460 -0.019 0.000 1.232 56 Y HN -0.136 nan 8.280 nan 0.000 0.501 57 T N 0.632 115.261 114.554 0.126 0.000 2.910 57 T HA 0.854 5.204 4.350 0.000 0.000 0.287 57 T C -0.601 174.131 174.700 0.054 0.000 1.050 57 T CA -1.107 61.030 62.100 0.062 0.000 1.011 57 T CB 1.803 70.686 68.868 0.025 0.000 1.195 57 T HN 0.665 nan 8.240 nan 0.000 0.540 58 M N -0.438 119.179 119.600 0.027 0.000 2.520 58 M HA 0.655 5.135 4.480 0.000 0.000 0.280 58 M C -1.745 174.558 176.300 0.005 0.000 1.232 58 M CA -0.934 54.375 55.300 0.015 0.000 0.892 58 M CB 2.474 35.079 32.600 0.009 0.000 1.728 58 M HN 0.376 nan 8.290 nan 0.000 0.475 59 E N 2.221 122.422 120.200 0.002 0.000 2.197 59 E HA 0.613 4.963 4.350 0.000 0.000 0.281 59 E C -1.064 175.531 176.600 -0.007 0.000 0.995 59 E CA -0.516 55.882 56.400 -0.003 0.000 0.808 59 E CB 2.476 32.175 29.700 -0.002 0.000 1.093 59 E HN 0.576 nan 8.360 nan 0.000 0.394 60 V N 2.654 122.562 119.914 -0.011 0.000 2.604 60 V HA 0.228 4.348 4.120 0.000 0.000 0.305 60 V C 0.047 176.133 176.094 -0.014 0.000 1.043 60 V CA -0.941 61.350 62.300 -0.014 0.000 0.888 60 V CB 1.868 33.679 31.823 -0.020 0.000 0.995 60 V HN 0.522 nan 8.190 nan 0.000 0.429 61 E N 4.488 124.680 120.200 -0.013 0.000 2.152 61 E HA 0.400 4.750 4.350 0.000 0.000 0.285 61 E C -0.385 176.205 176.600 -0.015 0.000 1.043 61 E CA -0.443 55.949 56.400 -0.012 0.000 0.839 61 E CB 0.984 30.678 29.700 -0.010 0.000 1.069 61 E HN 0.712 nan 8.360 nan 0.000 0.399 73 M N 2.236 121.832 119.600 -0.007 0.000 2.129 73 M HA 0.389 4.869 4.480 0.000 0.000 0.348 73 M C -0.477 175.819 176.300 -0.007 0.000 1.116 73 M CA -0.767 54.529 55.300 -0.007 0.000 1.022 73 M CB 0.602 33.199 32.600 -0.005 0.000 1.599 73 M HN 0.487 nan 8.290 nan 0.000 0.449 74 V N 0.858 120.766 119.914 -0.010 0.000 2.864 74 V HA 0.772 4.892 4.120 0.000 0.000 0.314 74 V C 0.029 176.117 176.094 -0.011 0.000 1.073 74 V CA -0.651 61.642 62.300 -0.010 0.000 0.956 74 V CB 1.704 33.519 31.823 -0.014 0.000 1.023 74 V HN 0.766 nan 8.190 nan 0.000 0.435 75 T N 4.398 118.947 114.554 -0.009 0.000 2.889 75 T HA 0.653 5.003 4.350 0.000 0.000 0.291 75 T C -0.222 174.471 174.700 -0.012 0.000 0.995 75 T CA -0.490 61.606 62.100 -0.007 0.000 1.092 75 T CB 0.639 69.505 68.868 -0.004 0.000 0.954 75 T HN 0.736 nan 8.240 nan 0.000 0.506 76 R N 2.067 122.560 120.500 -0.011 0.000 2.771 76 R HA 0.364 4.704 4.340 0.000 0.000 0.274 76 R C -0.710 175.588 176.300 -0.004 0.000 0.987 76 R CA -0.939 55.150 56.100 -0.017 0.000 0.908 76 R CB 1.622 31.905 30.300 -0.027 0.000 1.213 76 R HN 0.615 nan 8.270 nan 0.000 0.468 77 N N 0.790 119.489 118.700 -0.003 0.000 2.508 77 N HA 0.032 4.772 4.740 0.000 0.000 0.264 77 N C 1.000 176.521 175.510 0.018 0.000 1.216 77 N CA -0.048 53.009 53.050 0.012 0.000 0.943 77 N CB 0.853 39.346 38.487 0.009 0.000 1.113 77 N HN 0.384 nan 8.380 nan 0.000 0.447 78 Q N 0.029 119.853 119.800 0.040 0.000 2.226 78 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 78 Q C -0.116 175.889 176.000 0.009 0.000 0.975 78 Q CA 0.809 56.629 55.803 0.029 0.000 0.866 78 Q CB 0.010 28.778 28.738 0.050 0.000 0.915 78 Q HN 0.744 nan 8.270 nan 0.000 0.440 79 S N -1.222 114.485 115.700 0.012 0.000 2.578 79 S HA 0.456 4.926 4.470 0.000 0.000 0.272 79 S C -0.739 173.859 174.600 -0.003 0.000 1.145 79 S CA -0.808 57.389 58.200 -0.005 0.000 0.835 79 S CB 1.988 65.176 63.200 -0.020 0.000 1.104 79 S HN 0.107 nan 8.310 nan 0.000 0.458 80 T N -0.338 114.209 114.554 -0.011 0.000 2.909 80 T HA 0.773 5.123 4.350 0.000 0.000 0.299 80 T C -1.215 173.452 174.700 -0.054 0.000 1.073 80 T CA -0.774 61.317 62.100 -0.014 0.000 0.999 80 T CB 1.461 70.347 68.868 0.031 0.000 1.098 80 T HN 1.273 nan 8.240 nan 0.000 0.477 81 L N 3.015 124.193 121.223 -0.075 0.000 2.386 81 L HA 0.880 5.220 4.340 0.000 0.000 0.271 81 L C -1.178 175.622 176.870 -0.117 0.000 0.993 81 L CA -1.006 53.761 54.840 -0.121 0.000 0.819 81 L CB 1.491 43.456 42.059 -0.155 0.000 1.294 81 L HN 0.964 nan 8.230 nan 0.000 0.414 82 I N 0.382 120.887 120.570 -0.108 0.000 2.969 82 I HA 0.530 4.700 4.170 0.000 0.000 0.307 82 I C -1.604 174.516 176.117 0.005 0.000 1.149 82 I CA -0.866 60.425 61.300 -0.014 0.000 1.008 82 I CB 2.260 40.332 38.000 0.120 0.000 1.232 82 I HN 0.590 nan 8.210 nan 0.000 0.435 83 Y N 2.238 122.617 120.300 0.131 0.000 2.342 83 Y HA 0.524 5.074 4.550 0.000 0.000 0.334 83 Y C -1.109 174.990 175.900 0.332 0.000 1.067 83 Y CA -0.511 57.703 58.100 0.190 0.000 1.128 83 Y CB 1.797 40.388 38.460 0.219 0.000 1.200 83 Y HN 0.523 nan 8.280 nan 0.000 0.464 84 Y N 4.774 125.267 120.300 0.322 0.000 2.346 84 Y HA 0.541 5.091 4.550 0.000 0.000 0.332 84 Y C -2.073 173.950 175.900 0.205 0.000 0.985 84 Y CA -1.587 56.664 58.100 0.251 0.000 1.112 84 Y CB 1.320 39.876 38.460 0.160 0.000 1.170 84 Y HN 0.558 nan 8.280 nan 0.000 0.447 85 L N 6.848 127.964 121.223 -0.177 0.000 2.381 85 L HA 0.659 4.999 4.340 0.000 0.000 0.274 85 L C -1.960 174.818 176.870 -0.154 0.000 0.988 85 L CA -0.474 54.303 54.840 -0.103 0.000 0.824 85 L CB 1.433 43.531 42.059 0.065 0.000 1.263 85 L HN 0.642 nan 8.230 nan 0.000 0.410 86 L N 4.348 125.549 121.223 -0.036 0.000 2.322 86 L HA 0.773 5.113 4.340 0.000 0.000 0.279 86 L C 0.055 176.996 176.870 0.117 0.000 1.036 86 L CA -0.479 54.401 54.840 0.068 0.000 0.807 86 L CB 1.949 44.127 42.059 0.199 0.000 1.226 86 L HN 0.794 nan 8.230 nan 0.000 0.433 87 T N -1.512 113.096 114.554 0.090 0.000 2.838 87 T HA 0.420 4.770 4.350 0.000 0.000 0.292 87 T C -2.459 172.196 174.700 -0.075 0.000 1.113 87 T CA -1.791 60.300 62.100 -0.015 0.000 1.008 87 T CB 2.075 70.914 68.868 -0.049 0.000 1.259 87 T HN 0.165 nan 8.240 nan 0.000 0.520 88 P HA -0.052 nan 4.420 nan 0.000 0.219 88 P C 1.074 178.190 177.300 -0.306 0.000 1.146 88 P CA 1.065 63.831 63.100 -0.558 0.000 0.808 88 P CB 0.022 30.976 31.700 -1.243 0.000 0.779 89 D N -2.547 117.759 120.400 -0.158 0.000 2.346 89 D HA 0.036 4.676 4.640 0.000 0.000 0.206 89 D C 0.417 176.736 176.300 0.031 0.000 1.001 89 D CA 0.546 54.520 54.000 -0.044 0.000 0.871 89 D CB 0.004 40.800 40.800 -0.007 0.000 0.943 89 D HN -0.014 nan 8.370 nan 0.000 0.518 90 S N 1.232 116.971 115.700 0.065 0.000 2.486 90 S HA 0.237 4.707 4.470 0.000 0.000 0.144 90 S C -2.317 172.326 174.600 0.072 0.000 1.542 90 S CA -0.881 57.355 58.200 0.059 0.000 1.262 90 S CB 1.273 64.491 63.200 0.029 0.000 1.462 90 S HN -0.057 nan 8.310 nan 0.000 0.381 91 P HA 0.232 nan 4.420 nan 0.000 0.245 91 P C -0.042 177.347 177.300 0.148 0.000 1.212 91 P CA 0.205 63.376 63.100 0.118 0.000 0.774 91 P CB 0.140 31.924 31.700 0.140 0.000 0.999 92 I N -0.593 120.040 120.570 0.105 0.000 2.545 92 I HA 0.476 4.646 4.170 0.000 0.000 0.292 92 I C 0.249 176.401 176.117 0.059 0.000 1.040 92 I CA -1.060 60.292 61.300 0.087 0.000 1.068 92 I CB 2.509 40.537 38.000 0.047 0.000 1.251 92 I HN -0.225 nan 8.210 nan 0.000 0.424 93 G N 5.553 114.389 108.800 0.061 0.000 2.522 93 G HA2 0.383 4.343 3.960 0.000 0.000 0.318 93 G HA3 0.383 4.343 3.960 0.000 0.000 0.318 93 G C -0.384 174.492 174.900 -0.040 0.000 1.192 93 G CA -0.548 44.630 45.100 0.130 0.000 0.988 93 G HN 0.340 nan 8.290 nan 0.000 0.480 94 K N 1.916 122.260 120.400 -0.095 0.000 2.319 94 K HA 0.110 4.430 4.320 0.000 0.000 0.265 94 K C 0.123 176.750 176.600 0.046 0.000 1.000 94 K CA -0.268 55.889 56.287 -0.216 0.000 0.943 94 K CB 1.027 33.220 32.500 -0.512 0.000 0.950 94 K HN 0.433 nan 8.250 nan 0.000 0.485 95 F N 3.384 123.376 119.950 0.069 0.000 2.612 95 F HA -0.112 4.415 4.527 0.000 0.000 0.389 95 F C 1.427 177.519 175.800 0.486 0.000 1.055 95 F CA 0.869 58.994 58.000 0.208 0.000 1.232 95 F CB 0.159 39.161 39.000 0.002 0.000 1.044 95 F HN 0.524 nan 8.300 nan 0.000 0.560 96 H N 1.934 121.388 119.070 0.641 0.000 3.037 96 H HA 0.566 5.122 4.556 0.000 0.000 0.336 96 H C -1.754 173.768 175.328 0.323 0.000 1.323 96 H CA -1.486 54.886 56.048 0.540 0.000 1.159 96 H CB 1.704 31.734 29.762 0.447 0.000 1.882 96 H HN 0.613 nan 8.280 nan 0.000 0.535 97 K N 1.501 121.866 120.400 -0.058 0.000 2.480 97 K HA 0.502 4.822 4.320 0.000 0.000 0.258 97 K C -1.321 175.206 176.600 -0.123 0.000 0.990 97 K CA -1.051 55.056 56.287 -0.300 0.000 0.857 97 K CB 2.917 34.938 32.500 -0.799 0.000 1.384 97 K HN 0.505 nan 8.250 nan 0.000 0.446 98 N N 1.213 119.866 118.700 -0.080 0.000 2.242 98 N HA 0.237 4.977 4.740 0.000 0.000 0.292 98 N C 0.495 175.969 175.510 -0.060 0.000 1.125 98 N CA -0.635 52.422 53.050 0.012 0.000 0.783 98 N CB 1.624 40.182 38.487 0.118 0.000 1.558 98 N HN 0.665 nan 8.380 nan 0.000 0.472 99 I N 0.864 121.400 120.570 -0.056 0.000 2.361 99 I HA -0.123 4.047 4.170 0.000 0.000 0.251 99 I C 0.427 176.518 176.117 -0.044 0.000 1.133 99 I CA 0.966 62.228 61.300 -0.063 0.000 1.413 99 I CB -0.869 37.097 38.000 -0.057 0.000 1.073 99 I HN 0.399 nan 8.210 nan 0.000 0.424 100 N N 2.004 120.686 118.700 -0.031 0.000 2.492 100 N HA 0.191 4.931 4.740 0.000 0.000 0.289 100 N C 0.220 175.723 175.510 -0.012 0.000 1.133 100 N CA -0.473 52.564 53.050 -0.021 0.000 0.961 100 N CB 1.106 39.580 38.487 -0.022 0.000 1.186 100 N HN 0.237 nan 8.380 nan 0.000 0.493 101 R N 0.597 121.091 120.500 -0.011 0.000 2.641 101 R HA 0.430 4.770 4.340 0.000 0.000 0.269 101 R C -0.494 175.794 176.300 -0.020 0.000 1.074 101 R CA 0.009 56.108 56.100 -0.002 0.000 1.133 101 R CB 0.315 30.615 30.300 0.001 0.000 1.029 101 R HN 0.482 nan 8.270 nan 0.000 0.488 102 I N 3.099 123.660 120.570 -0.016 0.000 2.498 102 I HA 0.317 4.487 4.170 0.000 0.000 0.290 102 I C -0.204 175.786 176.117 -0.212 0.000 1.032 102 I CA -1.104 60.115 61.300 -0.134 0.000 1.073 102 I CB 2.102 39.998 38.000 -0.174 0.000 1.251 102 I HN 0.536 nan 8.210 nan 0.000 0.426 103 I N 5.612 126.003 120.570 -0.299 0.000 2.342 103 I HA 0.216 4.386 4.170 0.000 0.000 0.291 103 I C -0.603 175.175 176.117 -0.564 0.000 1.010 103 I CA -0.273 60.850 61.300 -0.295 0.000 1.308 103 I CB 0.492 38.368 38.000 -0.206 0.000 1.400 103 I HN 0.489 nan 8.210 nan 0.000 0.488 104 H N 6.322 124.981 119.070 -0.684 0.000 2.489 104 H HA 0.625 5.181 4.556 0.000 0.000 0.343 104 H C -0.742 173.962 175.328 -1.039 0.000 1.086 104 H CA -0.519 54.900 56.048 -1.049 0.000 1.198 104 H CB 1.552 30.087 29.762 -2.046 0.000 1.490 104 H HN 0.384 nan 8.280 nan 0.000 0.504 105 I N 3.364 123.619 120.570 -0.525 0.000 2.439 105 I HA 0.110 4.280 4.170 0.000 0.000 0.285 105 I C -0.778 175.312 176.117 -0.046 0.000 1.021 105 I CA -0.989 60.169 61.300 -0.238 0.000 1.091 105 I CB 1.698 39.632 38.000 -0.111 0.000 1.242 105 I HN 0.286 nan 8.210 nan 0.000 0.439 106 L N 6.865 128.183 121.223 0.158 0.000 2.416 106 L HA 0.160 4.500 4.340 0.000 0.000 0.272 106 L C 0.651 177.653 176.870 0.220 0.000 1.161 106 L CA 1.098 56.076 54.840 0.229 0.000 0.845 106 L CB 0.635 42.771 42.059 0.129 0.000 1.119 106 L HN 0.690 nan 8.230 nan 0.000 0.464 107 Q N 4.179 124.097 119.800 0.197 0.000 2.580 107 Q HA 0.361 4.701 4.340 0.000 0.000 0.239 107 Q C -0.304 175.834 176.000 0.231 0.000 0.873 107 Q CA 0.050 56.005 55.803 0.253 0.000 0.951 107 Q CB 0.970 29.818 28.738 0.183 0.000 1.172 107 Q HN 0.609 nan 8.270 nan 0.000 0.616 108 R N -0.471 120.037 120.500 0.013 0.000 2.668 108 R HA 0.536 4.876 4.340 0.000 0.000 0.272 108 R C -0.342 175.943 176.300 -0.024 0.000 1.019 108 R CA 0.065 56.043 56.100 -0.203 0.000 0.894 108 R CB 2.088 31.701 30.300 -1.144 0.000 1.228 108 R HN 0.322 nan 8.270 nan 0.000 0.460 109 G N 1.893 110.798 108.800 0.176 0.000 2.632 109 G HA2 -0.247 3.713 3.960 0.000 0.000 0.224 109 G HA3 -0.247 3.713 3.960 0.000 0.000 0.224 109 G C -1.122 173.954 174.900 0.293 0.000 1.341 109 G CA -0.540 44.787 45.100 0.380 0.000 0.880 109 G HN 0.481 nan 8.290 nan 0.000 0.566 110 K N -0.670 119.843 120.400 0.188 0.000 2.508 110 K HA 0.711 5.031 4.320 0.000 0.000 0.260 110 K C 0.101 176.260 176.600 -0.735 0.000 0.949 110 K CA -0.266 55.937 56.287 -0.141 0.000 0.834 110 K CB 2.230 34.675 32.500 -0.092 0.000 1.365 110 K HN 1.453 nan 8.250 nan 0.000 0.437 111 G N 0.430 108.547 108.800 -1.139 0.000 2.663 111 G HA2 0.434 4.394 3.960 0.000 0.000 0.299 111 G HA3 0.434 4.394 3.960 0.000 0.000 0.299 111 G C -1.998 172.331 174.900 -0.952 0.000 1.372 111 G CA -0.412 43.773 45.100 -1.526 0.000 0.781 111 G HN 0.420 nan 8.290 nan 0.000 0.491 112 Q N -0.719 118.467 119.800 -1.023 0.000 2.315 112 Q HA 0.605 4.945 4.340 0.000 0.000 0.273 112 Q C -1.985 173.462 176.000 -0.923 0.000 1.053 112 Q CA -0.721 54.507 55.803 -0.958 0.000 0.817 112 Q CB 2.274 30.285 28.738 -1.211 0.000 1.326 112 Q HN 0.516 nan 8.270 nan 0.000 0.423 113 Y N 1.046 120.780 120.300 -0.942 0.000 2.457 113 Y HA 0.625 5.175 4.550 0.000 0.000 0.333 113 Y C -0.459 175.111 175.900 -0.550 0.000 1.119 113 Y CA -0.573 57.064 58.100 -0.773 0.000 1.143 113 Y CB 2.097 39.903 38.460 -1.089 0.000 1.230 113 Y HN 0.380 nan 8.280 nan 0.000 0.469 114 V N 4.882 124.718 119.914 -0.131 0.000 2.577 114 V HA 0.439 4.559 4.120 0.000 0.000 0.303 114 V C -0.745 175.506 176.094 0.261 0.000 1.042 114 V CA -0.956 61.391 62.300 0.080 0.000 0.872 114 V CB 1.606 33.508 31.823 0.132 0.000 0.998 114 V HN 0.527 nan 8.190 nan 0.000 0.423 115 L N 4.866 126.269 121.223 0.300 0.000 2.346 115 L HA 0.749 5.089 4.340 0.000 0.000 0.276 115 L C -0.835 176.187 176.870 0.253 0.000 1.006 115 L CA -0.964 54.048 54.840 0.287 0.000 0.817 115 L CB 2.226 44.432 42.059 0.245 0.000 1.272 115 L HN 0.333 nan 8.230 nan 0.000 0.421 116 V N 2.539 122.537 119.914 0.140 0.000 2.376 116 V HA 0.352 4.472 4.120 0.000 0.000 0.287 116 V C -0.619 175.509 176.094 0.058 0.000 1.015 116 V CA -0.595 61.764 62.300 0.098 0.000 0.834 116 V CB 1.224 32.979 31.823 -0.114 0.000 1.001 116 V HN 0.411 nan 8.190 nan 0.000 0.428 117 Y N 5.640 126.005 120.300 0.108 0.000 2.300 117 Y HA 0.283 4.833 4.550 0.000 0.000 0.328 117 Y C -1.126 174.826 175.900 0.087 0.000 1.270 117 Y CA -1.694 56.460 58.100 0.091 0.000 1.352 117 Y CB 0.485 38.988 38.460 0.072 0.000 1.286 117 Y HN 0.424 nan 8.280 nan 0.000 0.536 118 P HA -0.199 nan 4.420 nan 0.000 0.216 118 P C 0.736 178.122 177.300 0.143 0.000 1.150 118 P CA 2.113 65.302 63.100 0.149 0.000 0.843 118 P CB 0.147 31.910 31.700 0.106 0.000 0.787 119 D N -2.334 118.156 120.400 0.150 0.000 2.363 119 D HA -0.019 4.621 4.640 0.000 0.000 0.220 119 D C 1.379 177.735 176.300 0.092 0.000 0.994 119 D CA 1.111 55.172 54.000 0.101 0.000 0.890 119 D CB -0.370 40.474 40.800 0.074 0.000 0.906 119 D HN 0.276 nan 8.370 nan 0.000 0.530 120 G N 1.160 110.036 108.800 0.126 0.000 2.195 120 G HA2 -0.294 3.666 3.960 0.000 0.000 0.224 120 G HA3 -0.294 3.666 3.960 0.000 0.000 0.224 120 G C 0.157 175.122 174.900 0.108 0.000 0.990 120 G CA 0.149 45.306 45.100 0.095 0.000 0.639 120 G HN 0.554 nan 8.290 nan 0.000 0.514 121 Q N 0.674 120.554 119.800 0.134 0.000 2.364 121 Q HA 0.483 4.823 4.340 0.000 0.000 0.267 121 Q C -0.287 175.847 176.000 0.224 0.000 0.999 121 Q CA 0.026 55.900 55.803 0.118 0.000 0.886 121 Q CB 0.891 29.633 28.738 0.007 0.000 1.243 121 Q HN 0.297 nan 8.270 nan 0.000 0.415 122 V N 4.513 124.534 119.914 0.177 0.000 2.495 122 V HA 0.470 4.590 4.120 0.000 0.000 0.298 122 V C -0.532 175.697 176.094 0.226 0.000 1.031 122 V CA -0.666 61.764 62.300 0.217 0.000 0.871 122 V CB 1.849 33.767 31.823 0.158 0.000 0.988 122 V HN 0.775 nan 8.190 nan 0.000 0.432 123 K N 2.043 122.622 120.400 0.299 0.000 2.371 123 K HA 0.760 5.080 4.320 0.000 0.000 0.251 123 K C -0.982 175.782 176.600 0.273 0.000 0.934 123 K CA -0.468 55.998 56.287 0.299 0.000 0.798 123 K CB 2.208 34.952 32.500 0.407 0.000 1.204 123 K HN 0.645 nan 8.250 nan 0.000 0.427 124 S N 2.699 118.540 115.700 0.235 0.000 2.548 124 S HA 0.776 5.246 4.470 0.000 0.000 0.276 124 S C -1.699 172.992 174.600 0.151 0.000 1.129 124 S CA -0.769 57.492 58.200 0.102 0.000 0.931 124 S CB 0.448 63.703 63.200 0.093 0.000 1.068 124 S HN 0.501 nan 8.310 nan 0.000 0.480 125 F N 1.109 121.047 119.950 -0.020 0.000 2.631 125 F HA 0.684 5.211 4.527 0.000 0.000 0.308 125 F C -0.912 174.785 175.800 -0.173 0.000 1.097 125 F CA -1.146 56.804 58.000 -0.083 0.000 0.952 125 F CB 0.985 39.930 39.000 -0.092 0.000 1.307 125 F HN 0.327 nan 8.300 nan 0.000 0.450 126 K N 1.791 122.188 120.400 -0.005 0.000 2.118 126 K HA 0.710 5.030 4.320 0.000 0.000 0.267 126 K C -1.247 175.277 176.600 -0.127 0.000 0.991 126 K CA -1.037 55.156 56.287 -0.158 0.000 0.916 126 K CB 2.356 34.783 32.500 -0.121 0.000 1.041 126 K HN 0.540 nan 8.250 nan 0.000 0.455 127 V N 1.547 121.297 119.914 -0.273 0.000 2.459 127 V HA 0.741 4.861 4.120 0.000 0.000 0.295 127 V C 0.289 176.276 176.094 -0.179 0.000 1.029 127 V CA -0.346 61.793 62.300 -0.270 0.000 0.874 127 V CB 1.409 32.995 31.823 -0.395 0.000 0.985 127 V HN 1.058 nan 8.190 nan 0.000 0.438 128 G N 2.597 111.307 108.800 -0.150 0.000 2.322 128 G HA2 0.329 4.289 3.960 0.000 0.000 0.295 128 G HA3 0.329 4.289 3.960 0.000 0.000 0.295 128 G C -0.682 174.097 174.900 -0.202 0.000 1.369 128 G CA -0.603 44.390 45.100 -0.178 0.000 0.821 128 G HN 0.370 nan 8.290 nan 0.000 0.536 129 F N -0.345 119.690 119.950 0.141 0.000 2.765 129 F HA 0.243 4.770 4.527 0.000 0.000 0.302 129 F C 1.326 177.224 175.800 0.164 0.000 1.111 129 F CA -0.025 58.072 58.000 0.162 0.000 1.359 129 F CB 0.864 39.948 39.000 0.140 0.000 1.097 129 F HN 0.277 nan 8.300 nan 0.000 0.577 130 D N 0.406 120.938 120.400 0.220 0.000 2.619 130 D HA -0.060 4.580 4.640 0.000 0.000 0.224 130 D C 1.186 177.515 176.300 0.048 0.000 1.133 130 D CA -0.248 53.806 54.000 0.090 0.000 1.017 130 D CB -0.333 40.491 40.800 0.039 0.000 1.077 130 D HN 0.443 nan 8.370 nan 0.000 0.503 131 Y N 1.003 121.362 120.300 0.098 0.000 2.333 131 Y HA -0.023 4.527 4.550 0.000 0.000 0.290 131 Y C 1.631 177.561 175.900 0.051 0.000 1.144 131 Y CA 0.845 58.988 58.100 0.071 0.000 1.228 131 Y CB -0.247 38.264 38.460 0.085 0.000 0.985 131 Y HN -0.001 nan 8.280 nan 0.000 0.542 132 K N 0.404 120.409 120.400 -0.659 0.000 2.209 132 K HA -0.104 4.216 4.320 0.000 0.000 0.204 132 K C 0.603 177.119 176.600 -0.140 0.000 1.048 132 K CA 1.211 57.251 56.287 -0.413 0.000 0.940 132 K CB -0.158 32.084 32.500 -0.430 0.000 0.729 132 K HN 0.381 nan 8.250 nan 0.000 0.451 133 N N -0.357 118.286 118.700 -0.095 0.000 2.321 133 N HA 0.063 4.803 4.740 0.000 0.000 0.242 133 N C 0.419 175.930 175.510 0.002 0.000 1.141 133 N CA 0.614 53.643 53.050 -0.035 0.000 0.864 133 N CB 1.477 39.944 38.487 -0.032 0.000 1.100 133 N HN 0.346 nan 8.380 nan 0.000 0.510 134 G N 0.764 109.581 108.800 0.028 0.000 2.175 134 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 134 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 134 G C -0.046 174.888 174.900 0.055 0.000 0.982 134 G CA -0.191 44.938 45.100 0.048 0.000 0.641 134 G HN 0.420 nan 8.290 nan 0.000 0.527 135 E N 0.170 120.404 120.200 0.057 0.000 2.366 135 E HA 0.479 4.829 4.350 0.000 0.000 0.266 135 E C 0.611 177.255 176.600 0.074 0.000 1.051 135 E CA 0.055 56.479 56.400 0.041 0.000 0.884 135 E CB 1.901 31.613 29.700 0.020 0.000 1.006 135 E HN 0.794 nan 8.360 nan 0.000 0.417 136 V N -0.932 118.999 119.914 0.029 0.000 2.815 136 V HA 0.473 4.593 4.120 0.000 0.000 0.314 136 V C 0.402 176.557 176.094 0.102 0.000 1.064 136 V CA -0.543 61.797 62.300 0.068 0.000 0.952 136 V CB 1.872 33.710 31.823 0.025 0.000 1.020 136 V HN 0.757 nan 8.190 nan 0.000 0.439 137 S N 0.775 116.601 115.700 0.209 0.000 2.666 137 S HA 0.412 4.882 4.470 0.000 0.000 0.239 137 S C 0.218 175.066 174.600 0.413 0.000 1.031 137 S CA -0.315 58.047 58.200 0.270 0.000 1.015 137 S CB -0.159 63.140 63.200 0.165 0.000 0.981 137 S HN 0.852 nan 8.310 nan 0.000 0.547 138 Q N 0.378 120.442 119.800 0.439 0.000 2.289 138 Q HA 0.576 4.916 4.340 0.000 0.000 0.270 138 Q C -2.160 174.085 176.000 0.408 0.000 1.038 138 Q CA -0.771 55.184 55.803 0.254 0.000 0.812 138 Q CB 2.394 31.193 28.738 0.101 0.000 1.300 138 Q HN 0.643 nan 8.270 nan 0.000 0.427 139 W N 0.309 121.607 121.300 -0.003 0.000 3.479 139 W HA 0.678 5.338 4.660 0.000 0.000 0.304 139 W C -2.105 174.440 176.519 0.043 0.000 1.243 139 W CA -0.920 56.384 57.345 -0.068 0.000 1.202 139 W CB 0.424 29.779 29.460 -0.174 0.000 1.346 139 W HN 0.229 nan 8.180 nan 0.000 0.539 140 V N 3.483 123.470 119.914 0.122 0.000 2.459 140 V HA 0.552 4.672 4.120 0.000 0.000 0.295 140 V C -0.464 175.728 176.094 0.164 0.000 1.029 140 V CA -1.047 61.316 62.300 0.105 0.000 0.874 140 V CB 1.487 33.338 31.823 0.047 0.000 0.985 140 V HN 0.508 nan 8.190 nan 0.000 0.438 141 V N 7.651 127.690 119.914 0.208 0.000 2.347 141 V HA 0.352 4.472 4.120 0.000 0.000 0.280 141 V C -2.210 173.946 176.094 0.103 0.000 1.021 141 V CA -1.892 60.517 62.300 0.183 0.000 0.847 141 V CB 1.637 33.600 31.823 0.235 0.000 0.990 141 V HN 0.750 nan 8.190 nan 0.000 0.444 142 P HA 0.140 nan 4.420 nan 0.000 0.270 142 P C 0.438 177.735 177.300 -0.004 0.000 1.223 142 P CA 0.171 63.298 63.100 0.046 0.000 0.785 142 P CB 0.497 32.251 31.700 0.089 0.000 0.923 143 G N 0.344 109.138 108.800 -0.011 0.000 2.491 143 G HA2 0.343 4.303 3.960 0.000 0.000 0.238 143 G HA3 0.343 4.303 3.960 0.000 0.000 0.238 143 G C 0.958 175.811 174.900 -0.079 0.000 1.277 143 G CA 0.185 45.259 45.100 -0.043 0.000 0.851 143 G HN 0.865 nan 8.290 nan 0.000 0.573 144 G N -0.656 108.060 108.800 -0.140 0.000 2.179 144 G HA2 -0.201 3.759 3.960 0.000 0.000 0.260 144 G HA3 -0.201 3.759 3.960 0.000 0.000 0.260 144 G C 0.264 174.998 174.900 -0.277 0.000 0.977 144 G CA 0.386 45.369 45.100 -0.196 0.000 0.641 144 G HN 1.312 nan 8.290 nan 0.000 0.533 145 V N 1.450 121.197 119.914 -0.278 0.000 2.407 145 V HA 0.607 4.727 4.120 0.000 0.000 0.278 145 V C 0.520 176.450 176.094 -0.273 0.000 1.037 145 V CA -0.783 61.311 62.300 -0.344 0.000 0.900 145 V CB 1.129 32.673 31.823 -0.465 0.000 0.983 145 V HN 0.216 nan 8.190 nan 0.000 0.459 146 F N 4.709 124.582 119.950 -0.129 0.000 2.484 146 F HA 0.399 4.926 4.527 0.000 0.000 0.360 146 F C 0.691 176.564 175.800 0.121 0.000 1.101 146 F CA 0.067 58.055 58.000 -0.020 0.000 1.251 146 F CB 0.791 39.727 39.000 -0.108 0.000 1.132 146 F HN 0.478 nan 8.300 nan 0.000 0.570 147 K N 2.678 123.308 120.400 0.383 0.000 2.422 147 K HA 0.936 5.256 4.320 0.000 0.000 0.251 147 K C -1.785 174.944 176.600 0.215 0.000 0.933 147 K CA -1.008 55.470 56.287 0.319 0.000 0.798 147 K CB 2.302 34.927 32.500 0.208 0.000 1.238 147 K HN 0.604 nan 8.250 nan 0.000 0.428 148 A N 1.140 123.927 122.820 -0.055 0.000 2.556 148 A HA 0.802 5.122 4.320 0.000 0.000 0.294 148 A C -1.196 176.122 177.584 -0.444 0.000 1.091 148 A CA -0.637 51.151 52.037 -0.415 0.000 0.704 148 A CB 1.817 20.037 19.000 -1.299 0.000 1.300 148 A HN 0.974 nan 8.150 nan 0.000 0.406 149 S N -0.501 114.957 115.700 -0.403 0.000 2.579 149 S HA 0.911 5.381 4.470 0.000 0.000 0.272 149 S C -0.861 173.672 174.600 -0.113 0.000 1.141 149 S CA -0.617 57.255 58.200 -0.546 0.000 0.843 149 S CB 1.297 63.958 63.200 -0.898 0.000 1.122 149 S HN 1.852 nan 8.310 nan 0.000 0.468 150 F N -0.489 119.309 119.950 -0.253 0.000 2.631 150 F HA 0.802 5.329 4.527 0.000 0.000 0.308 150 F C -1.159 174.552 175.800 -0.148 0.000 1.097 150 F CA -1.544 56.393 58.000 -0.105 0.000 0.952 150 F CB 0.644 39.647 39.000 0.006 0.000 1.307 150 F HN 0.647 nan 8.300 nan 0.000 0.450 151 L N 3.094 124.397 121.223 0.134 0.000 2.456 151 L HA 0.477 4.817 4.340 0.000 0.000 0.272 151 L C -1.037 175.841 176.870 0.013 0.000 1.189 151 L CA 0.081 54.928 54.840 0.012 0.000 0.846 151 L CB 0.490 42.637 42.059 0.146 0.000 1.111 151 L HN 0.694 nan 8.230 nan 0.000 0.475 152 L N 6.087 127.230 121.223 -0.133 0.000 2.334 152 L HA 0.528 4.868 4.340 0.000 0.000 0.276 152 L C -2.135 174.744 176.870 0.014 0.000 1.014 152 L CA -2.084 52.716 54.840 -0.068 0.000 0.815 152 L CB 1.720 43.666 42.059 -0.188 0.000 1.268 152 L HN 0.523 nan 8.230 nan 0.000 0.428 153 P HA 0.047 nan 4.420 nan 0.000 0.265 153 P C -1.481 175.856 177.300 0.062 0.000 1.193 153 P CA 0.111 63.251 63.100 0.067 0.000 0.765 153 P CB 0.212 31.924 31.700 0.020 0.000 0.823 154 N N -0.657 118.100 118.700 0.095 0.000 2.521 154 N HA 0.121 4.861 4.740 0.000 0.000 0.269 154 N C -0.122 175.458 175.510 0.117 0.000 1.079 154 N CA -0.746 52.366 53.050 0.104 0.000 0.980 154 N CB 0.984 39.549 38.487 0.131 0.000 1.667 154 N HN 0.135 nan 8.380 nan 0.000 0.498 155 E N 0.701 120.961 120.200 0.099 0.000 2.170 155 E HA -0.163 4.187 4.350 0.000 0.000 0.191 155 E C 0.906 177.576 176.600 0.118 0.000 0.981 155 E CA 1.030 57.484 56.400 0.090 0.000 0.830 155 E CB 0.087 29.826 29.700 0.066 0.000 0.775 155 E HN 0.857 nan 8.360 nan 0.000 0.470 156 E N 0.406 120.696 120.200 0.149 0.000 2.171 156 E HA -0.213 4.137 4.350 0.000 0.000 0.197 156 E C 0.957 177.729 176.600 0.287 0.000 0.997 156 E CA 0.971 57.482 56.400 0.185 0.000 0.810 156 E CB -0.121 29.693 29.700 0.190 0.000 0.738 156 E HN 0.189 nan 8.360 nan 0.000 0.467 157 F N 1.614 121.612 119.950 0.080 0.000 2.790 157 F HA 0.255 4.782 4.527 0.000 0.000 0.371 157 F C -0.993 174.831 175.800 0.039 0.000 1.293 157 F CA -1.230 56.809 58.000 0.064 0.000 1.205 157 F CB 0.196 39.258 39.000 0.102 0.000 1.047 157 F HN -0.177 nan 8.300 nan 0.000 0.510 158 D N 1.277 121.661 120.400 -0.026 0.000 2.708 158 D HA -0.279 4.361 4.640 0.000 0.000 0.236 158 D C -0.020 176.219 176.300 -0.102 0.000 1.146 158 D CA 1.174 55.109 54.000 -0.109 0.000 0.662 158 D CB -1.146 39.511 40.800 -0.238 0.000 1.059 158 D HN 0.440 nan 8.370 nan 0.000 0.428 159 N N -1.887 116.829 118.700 0.028 0.000 2.740 159 N HA -0.156 4.584 4.740 0.000 0.000 0.248 159 N C 0.454 175.978 175.510 0.023 0.000 1.062 159 N CA 1.462 54.564 53.050 0.088 0.000 0.704 159 N CB -1.131 37.469 38.487 0.188 0.000 0.968 159 N HN 0.586 nan 8.380 nan 0.000 0.547 160 G N -0.782 108.031 108.800 0.022 0.000 2.537 160 G HA2 0.728 4.688 3.960 0.000 0.000 0.323 160 G HA3 0.728 4.688 3.960 0.000 0.000 0.323 160 G C -1.331 173.905 174.900 0.559 0.000 1.207 160 G CA -0.515 44.629 45.100 0.073 0.000 0.976 160 G HN 0.131 nan 8.290 nan 0.000 0.487 161 F N 0.940 121.096 119.950 0.344 0.000 2.941 161 F HA 0.545 5.072 4.527 0.000 0.000 0.359 161 F C -1.675 174.289 175.800 0.273 0.000 1.231 161 F CA -1.436 56.734 58.000 0.284 0.000 1.089 161 F CB 1.551 40.645 39.000 0.156 0.000 1.407 161 F HN 0.382 nan 8.300 nan 0.000 0.538 162 L N 8.412 129.681 121.223 0.077 0.000 2.313 162 L HA 0.818 5.158 4.340 0.000 0.000 0.283 162 L C -0.887 175.931 176.870 -0.087 0.000 1.013 162 L CA -0.579 54.252 54.840 -0.014 0.000 0.816 162 L CB 1.226 43.306 42.059 0.036 0.000 1.236 162 L HN 0.575 nan 8.230 nan 0.000 0.419 163 I N 0.183 120.743 120.570 -0.016 0.000 3.264 163 I HA 0.747 4.917 4.170 0.000 0.000 0.315 163 I C -0.844 175.370 176.117 0.163 0.000 1.154 163 I CA -0.645 60.688 61.300 0.056 0.000 0.962 163 I CB 2.402 40.427 38.000 0.042 0.000 1.265 163 I HN 0.453 nan 8.210 nan 0.000 0.463 164 S N 0.801 116.533 115.700 0.053 0.000 2.513 164 S HA 0.526 4.996 4.470 0.000 0.000 0.299 164 S C -0.990 173.533 174.600 -0.129 0.000 1.087 164 S CA -0.593 57.590 58.200 -0.029 0.000 1.012 164 S CB 1.660 64.795 63.200 -0.109 0.000 1.044 164 S HN 0.633 nan 8.310 nan 0.000 0.485 165 E N 1.233 121.340 120.200 -0.156 0.000 2.248 165 E HA 0.567 4.917 4.350 0.000 0.000 0.267 165 E C -1.481 174.976 176.600 -0.239 0.000 0.877 165 E CA -0.707 55.522 56.400 -0.286 0.000 0.759 165 E CB 2.105 31.634 29.700 -0.285 0.000 1.182 165 E HN 0.267 nan 8.360 nan 0.000 0.418 166 V N 3.234 122.989 119.914 -0.266 0.000 2.407 166 V HA 0.292 4.412 4.120 0.000 0.000 0.291 166 V C -0.473 175.526 176.094 -0.160 0.000 1.018 166 V CA -0.807 61.386 62.300 -0.179 0.000 0.842 166 V CB 1.649 33.379 31.823 -0.155 0.000 0.996 166 V HN 0.409 nan 8.190 nan 0.000 0.426 167 V N 5.527 125.383 119.914 -0.097 0.000 2.435 167 V HA 0.637 4.757 4.120 0.000 0.000 0.290 167 V C -0.301 175.772 176.094 -0.034 0.000 1.030 167 V CA -0.580 61.689 62.300 -0.052 0.000 0.881 167 V CB 1.838 33.675 31.823 0.023 0.000 0.983 167 V HN 0.584 nan 8.190 nan 0.000 0.445 168 V N 6.223 126.116 119.914 -0.036 0.000 2.524 168 V HA 0.390 4.510 4.120 0.000 0.000 0.297 168 V C -2.405 173.673 176.094 -0.027 0.000 1.035 168 V CA -1.513 60.769 62.300 -0.030 0.000 0.867 168 V CB 2.064 33.865 31.823 -0.037 0.000 1.004 168 V HN 0.735 nan 8.190 nan 0.000 0.426 169 P HA 0.212 nan 4.420 nan 0.000 0.271 169 P C 0.467 177.756 177.300 -0.018 0.000 1.244 169 P CA 0.121 63.209 63.100 -0.021 0.000 0.793 169 P CB 0.488 32.173 31.700 -0.026 0.000 0.984 170 G N 0.455 109.250 108.800 -0.009 0.000 2.484 170 G HA2 0.075 4.035 3.960 0.000 0.000 0.235 170 G HA3 0.075 4.035 3.960 0.000 0.000 0.235 170 G C -0.480 174.425 174.900 0.008 0.000 1.282 170 G CA -0.368 44.738 45.100 0.011 0.000 0.857 170 G HN 0.420 nan 8.290 nan 0.000 0.571 171 F N 1.664 121.558 119.950 -0.094 0.000 2.623 171 F HA 0.145 4.672 4.527 0.000 0.000 0.386 171 F C 0.449 176.146 175.800 -0.172 0.000 1.068 171 F CA 0.590 58.510 58.000 -0.133 0.000 1.265 171 F CB 0.627 39.521 39.000 -0.176 0.000 1.026 171 F HN 0.385 nan 8.300 nan 0.000 0.568 172 D N 5.624 125.362 120.400 -1.103 0.000 2.990 172 D HA 0.093 4.733 4.640 0.000 0.000 0.227 172 D C 0.465 176.173 176.300 -0.986 0.000 1.249 172 D CA -0.453 53.073 54.000 -0.790 0.000 0.891 172 D CB 0.990 41.596 40.800 -0.324 0.000 1.647 172 D HN 0.485 nan 8.370 nan 0.000 0.530 173 F N 1.260 120.924 119.950 -0.477 0.000 2.250 173 F HA -0.138 4.389 4.527 0.000 0.000 0.301 173 F C 2.317 178.053 175.800 -0.107 0.000 1.077 173 F CA 0.666 58.548 58.000 -0.197 0.000 1.348 173 F CB 0.275 39.299 39.000 0.040 0.000 1.040 173 F HN 0.357 nan 8.300 nan 0.000 0.509 174 E N 0.055 120.272 120.200 0.028 0.000 2.333 174 E HA -0.152 4.198 4.350 0.000 0.000 0.198 174 E C 0.978 177.559 176.600 -0.032 0.000 1.007 174 E CA 0.960 57.366 56.400 0.009 0.000 0.845 174 E CB -0.307 29.385 29.700 -0.013 0.000 0.766 174 E HN 0.510 nan 8.360 nan 0.000 0.507 175 D N -1.015 119.326 120.400 -0.098 0.000 2.398 175 D HA 0.012 4.652 4.640 0.000 0.000 0.210 175 D C 0.305 176.597 176.300 -0.014 0.000 1.094 175 D CA 0.069 54.017 54.000 -0.085 0.000 0.839 175 D CB 0.071 40.790 40.800 -0.135 0.000 0.963 175 D HN 0.174 nan 8.370 nan 0.000 0.506 176 H N 0.834 119.864 119.070 -0.066 0.000 2.472 176 H HA 0.514 5.070 4.556 0.000 0.000 0.338 176 H C -0.607 174.801 175.328 0.134 0.000 1.133 176 H CA -0.294 55.812 56.048 0.097 0.000 1.216 176 H CB 1.202 31.117 29.762 0.256 0.000 1.497 176 H HN -0.146 nan 8.280 nan 0.000 0.500 177 T N 3.331 117.598 114.554 -0.479 0.000 3.172 177 T HA 0.398 4.748 4.350 0.000 0.000 0.320 177 T C -1.061 173.527 174.700 -0.187 0.000 1.085 177 T CA -0.957 60.959 62.100 -0.306 0.000 1.052 177 T CB 0.097 68.863 68.868 -0.170 0.000 1.107 177 T HN 0.451 nan 8.240 nan 0.000 0.458 178 F N 2.316 122.290 119.950 0.042 0.000 2.425 178 F HA 0.811 5.338 4.527 0.000 0.000 0.331 178 F C -0.346 175.654 175.800 0.333 0.000 1.085 178 F CA -2.146 56.027 58.000 0.289 0.000 1.028 178 F CB 0.562 39.769 39.000 0.345 0.000 1.177 178 F HN 0.541 nan 8.300 nan 0.000 0.487 179 L N 4.584 126.153 121.223 0.576 0.000 2.477 179 L HA 0.178 4.518 4.340 0.000 0.000 0.272 179 L C 1.125 178.211 176.870 0.359 0.000 1.157 179 L CA 0.459 55.379 54.840 0.133 0.000 0.889 179 L CB 0.271 42.193 42.059 -0.228 0.000 1.158 179 L HN 0.791 nan 8.230 nan 0.000 0.473 180 K N 3.363 123.866 120.400 0.171 0.000 2.103 180 K HA 0.075 4.395 4.320 0.000 0.000 0.207 180 K C 0.805 177.542 176.600 0.227 0.000 1.048 180 K CA 0.959 57.391 56.287 0.241 0.000 0.930 180 K CB -0.127 32.414 32.500 0.069 0.000 0.716 180 K HN 0.912 nan 8.250 nan 0.000 0.444 181 G N -0.517 108.355 108.800 0.119 0.000 2.341 181 G HA2 -0.050 3.910 3.960 0.000 0.000 0.299 181 G HA3 -0.050 3.910 3.960 0.000 0.000 0.299 181 G C -0.472 174.449 174.900 0.035 0.000 1.274 181 G CA -0.359 44.802 45.100 0.102 0.000 0.853 181 G HN 0.030 nan 8.290 nan 0.000 0.493 182 E N -0.522 119.703 120.200 0.041 0.000 2.204 182 E HA -0.124 4.226 4.350 0.000 0.000 0.195 182 E C 1.444 178.048 176.600 0.007 0.000 0.990 182 E CA 1.719 58.132 56.400 0.022 0.000 0.821 182 E CB 0.014 29.736 29.700 0.037 0.000 0.750 182 E HN 0.397 nan 8.360 nan 0.000 0.477 183 D N 0.456 120.865 120.400 0.015 0.000 2.097 183 D HA -0.194 4.446 4.640 0.000 0.000 0.195 183 D C 1.770 178.077 176.300 0.012 0.000 0.989 183 D CA 1.125 55.136 54.000 0.018 0.000 0.827 183 D CB -0.179 40.634 40.800 0.021 0.000 0.966 183 D HN 0.375 nan 8.370 nan 0.000 0.456 184 E N 0.143 120.329 120.200 -0.023 0.000 2.150 184 E HA -0.160 4.190 4.350 0.000 0.000 0.193 184 E C 2.152 178.701 176.600 -0.086 0.000 0.985 184 E CA 0.321 56.684 56.400 -0.062 0.000 0.814 184 E CB 0.001 29.632 29.700 -0.115 0.000 0.752 184 E HN 0.036 nan 8.360 nan 0.000 0.466 185 L N 1.484 122.633 121.223 -0.123 0.000 2.017 185 L HA -0.154 4.186 4.340 0.000 0.000 0.208 185 L C 1.968 178.795 176.870 -0.071 0.000 1.073 185 L CA 1.855 56.593 54.840 -0.171 0.000 0.745 185 L CB -0.282 41.681 42.059 -0.159 0.000 0.894 185 L HN -0.029 nan 8.230 nan 0.000 0.432 186 K N -1.443 118.946 120.400 -0.018 0.000 2.063 186 K HA -0.247 4.073 4.320 0.000 0.000 0.208 186 K C 2.230 178.843 176.600 0.020 0.000 1.048 186 K CA 1.433 57.722 56.287 0.004 0.000 0.928 186 K CB -0.508 32.002 32.500 0.015 0.000 0.713 186 K HN 0.477 nan 8.250 nan 0.000 0.442 187 H N 0.939 119.984 119.070 -0.041 0.000 2.456 187 H HA -0.040 4.516 4.556 0.000 0.000 0.296 187 H C 1.794 177.107 175.328 -0.024 0.000 1.079 187 H CA 1.194 57.227 56.048 -0.026 0.000 1.322 187 H CB 0.183 29.931 29.762 -0.023 0.000 1.388 187 H HN 0.138 nan 8.280 nan 0.000 0.538 188 L N 0.005 121.291 121.223 0.105 0.000 2.145 188 L HA -0.056 4.284 4.340 0.000 0.000 0.201 188 L C 2.438 179.314 176.870 0.010 0.000 1.075 188 L CA 1.003 55.883 54.840 0.066 0.000 0.773 188 L CB 0.131 42.197 42.059 0.011 0.000 0.936 188 L HN 0.163 nan 8.230 nan 0.000 0.451 189 V N -3.998 115.905 119.914 -0.017 0.000 3.477 189 V HA 0.606 4.726 4.120 0.000 0.000 0.297 189 V C 0.646 176.734 176.094 -0.010 0.000 1.433 189 V CA 0.074 62.368 62.300 -0.008 0.000 1.052 189 V CB -0.307 31.510 31.823 -0.010 0.000 0.895 189 V HN 0.391 nan 8.190 nan 0.000 0.438 190 G N 1.371 110.158 108.800 -0.022 0.000 2.690 190 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 190 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 190 G C -1.397 173.499 174.900 -0.006 0.000 1.277 190 G CA -0.169 44.919 45.100 -0.020 0.000 0.799 190 G HN 0.272 nan 8.290 nan 0.000 0.613 191 P HA -0.172 nan 4.420 nan 0.000 0.215 191 P C 1.516 178.824 177.300 0.013 0.000 1.157 191 P CA 2.318 65.421 63.100 0.006 0.000 0.868 191 P CB -0.080 31.622 31.700 0.004 0.000 0.788 192 E N 0.674 120.882 120.200 0.013 0.000 2.051 192 E HA -0.215 4.135 4.350 0.000 0.000 0.192 192 E C 2.205 178.823 176.600 0.030 0.000 0.991 192 E CA 1.098 57.510 56.400 0.020 0.000 0.799 192 E CB -0.628 29.081 29.700 0.016 0.000 0.748 192 E HN 0.103 nan 8.360 nan 0.000 0.449 193 K N 1.383 121.801 120.400 0.029 0.000 2.097 193 K HA -0.009 4.311 4.320 0.000 0.000 0.205 193 K C 2.050 178.679 176.600 0.048 0.000 1.050 193 K CA 1.340 57.653 56.287 0.043 0.000 0.938 193 K CB -0.469 32.054 32.500 0.038 0.000 0.718 193 K HN 0.204 nan 8.250 nan 0.000 0.442 194 A N 0.440 123.277 122.820 0.028 0.000 1.933 194 A HA -0.055 4.265 4.320 0.000 0.000 0.218 194 A C 2.329 179.944 177.584 0.052 0.000 1.175 194 A CA 1.915 53.967 52.037 0.025 0.000 0.628 194 A CB -0.922 18.082 19.000 0.006 0.000 0.814 194 A HN 0.392 nan 8.150 nan 0.000 0.444 195 A N -0.182 122.668 122.820 0.051 0.000 1.898 195 A HA -0.167 4.153 4.320 0.000 0.000 0.216 195 A C 2.038 179.678 177.584 0.092 0.000 1.181 195 A CA 1.735 53.809 52.037 0.060 0.000 0.620 195 A CB -0.514 18.511 19.000 0.041 0.000 0.819 195 A HN 0.697 nan 8.150 nan 0.000 0.442 196 E N -0.104 120.153 120.200 0.095 0.000 2.150 196 E HA -0.109 4.241 4.350 0.000 0.000 0.193 196 E C 1.414 178.159 176.600 0.243 0.000 0.985 196 E CA 0.995 57.474 56.400 0.132 0.000 0.814 196 E CB -0.154 29.610 29.700 0.106 0.000 0.752 196 E HN 0.618 nan 8.360 nan 0.000 0.466 197 L N 0.102 121.438 121.223 0.188 0.000 2.607 197 L HA 0.271 4.611 4.340 0.000 0.000 0.228 197 L C 2.294 179.215 176.870 0.084 0.000 1.123 197 L CA 0.186 55.116 54.840 0.149 0.000 0.890 197 L CB 0.068 42.244 42.059 0.194 0.000 1.103 197 L HN 0.140 nan 8.230 nan 0.000 0.468 198 A N 1.649 124.558 122.820 0.148 0.000 1.958 198 A HA -0.276 4.044 4.320 0.000 0.000 0.221 198 A C 2.058 179.699 177.584 0.096 0.000 1.178 198 A CA 2.029 54.135 52.037 0.115 0.000 0.642 198 A CB -0.863 18.206 19.000 0.115 0.000 0.816 198 A HN 0.610 nan 8.150 nan 0.000 0.453 199 F N -1.023 118.914 119.950 -0.022 0.000 2.408 199 F HA 0.084 4.611 4.527 0.000 0.000 0.300 199 F C 1.267 177.009 175.800 -0.096 0.000 1.090 199 F CA 0.872 58.832 58.000 -0.066 0.000 1.427 199 F CB -0.358 38.573 39.000 -0.116 0.000 1.070 199 F HN 0.079 nan 8.300 nan 0.000 0.549 200 L N 0.437 121.191 121.223 -0.781 0.000 2.592 200 L HA 0.416 4.756 4.340 0.000 0.000 0.227 200 L C 0.944 177.586 176.870 -0.379 0.000 1.127 200 L CA -0.121 54.244 54.840 -0.792 0.000 0.884 200 L CB -0.442 40.900 42.059 -1.195 0.000 1.065 200 L HN 0.274 nan 8.230 nan 0.000 0.457 201 A N -1.561 121.206 122.820 -0.089 0.000 2.356 201 A HA 0.532 4.852 4.320 0.000 0.000 0.323 201 A C -0.417 177.161 177.584 -0.011 0.000 1.119 201 A CA -0.594 51.478 52.037 0.058 0.000 0.790 201 A CB 0.636 19.737 19.000 0.169 0.000 1.273 201 A HN 0.058 nan 8.150 nan 0.000 0.452 202 H N 0.119 119.243 119.070 0.091 0.000 2.822 202 H HA 0.417 4.973 4.556 0.000 0.000 0.373 202 H C 1.111 176.472 175.328 0.055 0.000 1.223 202 H CA 1.457 57.536 56.048 0.051 0.000 1.436 202 H CB 0.365 30.152 29.762 0.042 0.000 1.439 202 H HN 0.957 nan 8.280 nan 0.000 0.618 203 H N 0.000 119.186 119.070 0.193 0.000 2.539 203 H HA 0.000 4.556 4.556 0.000 0.000 0.296 203 H CA 0.000 56.117 56.048 0.115 0.000 1.023 203 H CB 0.000 29.812 29.762 0.083 0.000 1.292 203 H HN 0.000 nan 8.280 nan 0.000 0.496