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 3f65_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDEDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGISLQ SRPDGRTMLV NTTPYIFAIG DATA SEQUENCE SLLDGNGKKI ATDNGTTQKL LMFMPGDEVQ VKGNVVKVDS LNDYGELQTW DATA SEQUENCE TINKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.274 174.600 -0.543 0.000 1.055 1 S CA 0.000 57.537 58.200 -1.105 0.000 1.107 1 S CB 0.000 62.893 63.200 -0.512 0.000 0.593 2 L N 3.225 124.198 121.223 -0.416 0.000 2.305 2 L HA 0.798 5.140 4.340 0.003 0.000 0.281 2 L C 0.387 177.209 176.870 -0.080 0.000 1.085 2 L CA -0.292 54.461 54.840 -0.144 0.000 0.813 2 L CB 1.162 43.213 42.059 -0.013 0.000 1.157 2 L HN 0.777 nan 8.230 nan 0.000 0.436 3 A N 2.914 125.713 122.820 -0.035 0.000 2.556 3 A HA 0.836 5.158 4.320 0.003 0.000 0.294 3 A C -0.757 176.840 177.584 0.021 0.000 1.091 3 A CA -0.564 51.467 52.037 -0.011 0.000 0.704 3 A CB 1.999 20.984 19.000 -0.025 0.000 1.300 3 A HN 0.470 nan 8.150 nan 0.000 0.406 4 V N -1.049 118.893 119.914 0.047 0.000 3.096 4 V HA 0.529 4.651 4.120 0.003 0.000 0.319 4 V C 0.600 176.748 176.094 0.090 0.000 1.103 4 V CA -0.294 62.061 62.300 0.091 0.000 1.016 4 V CB 1.390 33.318 31.823 0.174 0.000 1.090 4 V HN 0.884 nan 8.190 nan 0.000 0.449 5 D N 0.431 120.908 120.400 0.128 0.000 2.084 5 D HA -0.113 4.529 4.640 0.003 0.000 0.194 5 D C 0.645 176.938 176.300 -0.011 0.000 0.990 5 D CA 1.556 55.596 54.000 0.066 0.000 0.826 5 D CB 0.131 40.986 40.800 0.093 0.000 0.971 5 D HN 0.754 nan 8.370 nan 0.000 0.453 6 Q N -0.208 119.538 119.800 -0.090 0.000 2.248 6 Q HA 0.314 4.655 4.340 0.003 0.000 0.263 6 Q C 0.934 176.757 176.000 -0.295 0.000 1.007 6 Q CA -0.326 55.265 55.803 -0.353 0.000 0.877 6 Q CB 1.790 30.040 28.738 -0.814 0.000 1.315 6 Q HN 0.102 nan 8.270 nan 0.000 0.454 7 T N -1.569 112.859 114.554 -0.209 0.000 3.055 7 T HA 0.045 4.397 4.350 0.003 0.000 0.265 7 T C 0.260 174.909 174.700 -0.085 0.000 1.111 7 T CA 0.386 62.428 62.100 -0.096 0.000 1.118 7 T CB -0.094 68.751 68.868 -0.039 0.000 0.909 7 T HN 0.637 nan 8.240 nan 0.000 0.501 8 R N -1.118 119.247 120.500 -0.225 0.000 2.664 8 R HA 0.631 4.973 4.340 0.003 0.000 0.266 8 R C -2.213 173.927 176.300 -0.267 0.000 1.046 8 R CA -1.130 54.917 56.100 -0.087 0.000 0.885 8 R CB 0.427 30.816 30.300 0.150 0.000 1.254 8 R HN 0.149 nan 8.270 nan 0.000 0.465 9 Y N 0.923 121.292 120.300 0.115 0.000 2.536 9 Y HA 0.657 5.209 4.550 0.003 0.000 0.347 9 Y C -0.176 175.841 175.900 0.195 0.000 1.000 9 Y CA -1.102 57.057 58.100 0.098 0.000 1.051 9 Y CB 2.419 40.895 38.460 0.027 0.000 1.259 9 Y HN 0.429 nan 8.280 nan 0.000 0.468 10 I N 2.745 123.501 120.570 0.311 0.000 2.382 10 I HA 0.188 4.360 4.170 0.003 0.000 0.286 10 I C -1.231 175.019 176.117 0.221 0.000 1.002 10 I CA -0.579 60.885 61.300 0.272 0.000 1.135 10 I CB 1.100 39.192 38.000 0.152 0.000 1.288 10 I HN 0.417 nan 8.210 nan 0.000 0.448 11 F N 6.979 126.997 119.950 0.113 0.000 2.375 11 F HA 0.408 4.937 4.527 0.003 0.000 0.362 11 F C 0.585 176.432 175.800 0.078 0.000 1.129 11 F CA -0.459 57.600 58.000 0.098 0.000 1.154 11 F CB 0.297 39.356 39.000 0.098 0.000 1.205 11 F HN 0.347 nan 8.300 nan 0.000 0.513 12 R N 3.586 124.104 120.500 0.030 0.000 2.389 12 R HA 0.196 4.538 4.340 0.003 0.000 0.295 12 R C 1.417 177.793 176.300 0.127 0.000 1.075 12 R CA 0.325 56.443 56.100 0.029 0.000 1.005 12 R CB 0.796 31.074 30.300 -0.037 0.000 0.987 12 R HN 0.971 nan 8.270 nan 0.000 0.452 13 G N 2.143 110.956 108.800 0.022 0.000 2.498 13 G HA2 -0.257 3.705 3.960 0.003 0.000 0.219 13 G HA3 -0.257 3.705 3.960 0.003 0.000 0.219 13 G C 0.703 175.706 174.900 0.171 0.000 1.119 13 G CA 0.671 45.830 45.100 0.098 0.000 0.766 13 G HN 0.729 nan 8.290 nan 0.000 0.552 14 D N -0.091 120.361 120.400 0.087 0.000 2.328 14 D HA 0.056 4.697 4.640 0.003 0.000 0.221 14 D C 0.380 176.714 176.300 0.057 0.000 1.072 14 D CA -0.023 54.018 54.000 0.068 0.000 0.850 14 D CB 0.075 40.894 40.800 0.032 0.000 0.922 14 D HN 0.150 nan 8.370 nan 0.000 0.516 15 E N 0.634 120.867 120.200 0.055 0.000 2.222 15 E HA 0.141 4.492 4.350 0.003 0.000 0.272 15 E C 0.259 176.912 176.600 0.087 0.000 0.982 15 E CA -0.489 55.898 56.400 -0.021 0.000 0.842 15 E CB 1.617 31.179 29.700 -0.230 0.000 1.144 15 E HN -0.065 nan 8.360 nan 0.000 0.397 16 D N 0.327 120.763 120.400 0.059 0.000 2.234 16 D HA 0.093 4.734 4.640 0.003 0.000 0.205 16 D C 0.288 176.699 176.300 0.185 0.000 0.962 16 D CA 0.773 54.846 54.000 0.122 0.000 0.855 16 D CB 0.442 41.281 40.800 0.066 0.000 0.951 16 D HN 0.428 nan 8.370 nan 0.000 0.500 17 A N -0.323 122.523 122.820 0.043 0.000 2.610 17 A HA 0.568 4.890 4.320 0.003 0.000 0.291 17 A C -2.059 175.367 177.584 -0.263 0.000 1.086 17 A CA -0.694 51.373 52.037 0.049 0.000 0.677 17 A CB 1.204 20.241 19.000 0.062 0.000 1.278 17 A HN 0.045 nan 8.150 nan 0.000 0.414 18 L N 0.612 121.711 121.223 -0.206 0.000 2.356 18 L HA 0.784 5.126 4.340 0.003 0.000 0.277 18 L C -0.511 176.279 176.870 -0.134 0.000 0.996 18 L CA 0.274 54.953 54.840 -0.270 0.000 0.822 18 L CB 1.984 43.851 42.059 -0.321 0.000 1.256 18 L HN 0.656 nan 8.230 nan 0.000 0.413 19 T N 5.890 120.366 114.554 -0.130 0.000 2.829 19 T HA 0.709 5.061 4.350 0.003 0.000 0.282 19 T C -0.482 174.135 174.700 -0.138 0.000 0.990 19 T CA -0.080 61.952 62.100 -0.112 0.000 1.028 19 T CB 1.129 69.950 68.868 -0.079 0.000 0.951 19 T HN 0.418 nan 8.240 nan 0.000 0.460 20 I N 1.861 122.328 120.570 -0.172 0.000 2.892 20 I HA 0.553 4.724 4.170 0.003 0.000 0.306 20 I C 0.085 176.123 176.117 -0.131 0.000 1.078 20 I CA -0.473 60.706 61.300 -0.201 0.000 1.032 20 I CB 2.566 40.322 38.000 -0.406 0.000 1.229 20 I HN 0.647 nan 8.210 nan 0.000 0.435 21 T N 4.381 118.893 114.554 -0.071 0.000 2.812 21 T HA 0.679 5.031 4.350 0.003 0.000 0.282 21 T C -1.104 173.571 174.700 -0.042 0.000 0.990 21 T CA -0.625 61.435 62.100 -0.065 0.000 0.960 21 T CB 1.107 69.952 68.868 -0.039 0.000 0.948 21 T HN 0.558 nan 8.240 nan 0.000 0.438 22 V N 4.627 124.496 119.914 -0.075 0.000 2.472 22 V HA 0.904 5.026 4.120 0.003 0.000 0.290 22 V C -0.085 176.006 176.094 -0.006 0.000 1.037 22 V CA -0.081 62.204 62.300 -0.025 0.000 0.908 22 V CB 1.382 33.204 31.823 -0.002 0.000 0.985 22 V HN 1.201 nan 8.190 nan 0.000 0.454 23 T N 2.516 117.075 114.554 0.009 0.000 2.856 23 T HA 0.472 4.823 4.350 0.003 0.000 0.283 23 T C -0.440 174.261 174.700 0.001 0.000 1.008 23 T CA -0.659 61.446 62.100 0.009 0.000 0.997 23 T CB 1.390 70.259 68.868 0.002 0.000 0.992 23 T HN 0.831 nan 8.240 nan 0.000 0.454 24 N N 2.014 120.722 118.700 0.013 0.000 2.462 24 N HA 0.169 4.911 4.740 0.003 0.000 0.242 24 N C 0.599 176.098 175.510 -0.017 0.000 1.010 24 N CA -0.770 52.273 53.050 -0.012 0.000 0.939 24 N CB 0.690 39.219 38.487 0.070 0.000 1.127 24 N HN 0.790 nan 8.380 nan 0.000 0.509 25 N N 1.636 120.298 118.700 -0.063 0.000 2.461 25 N HA -0.054 4.687 4.740 0.003 0.000 0.188 25 N C -0.306 175.199 175.510 -0.008 0.000 1.134 25 N CA 0.095 53.124 53.050 -0.034 0.000 0.878 25 N CB 0.063 38.522 38.487 -0.046 0.000 0.972 25 N HN 0.405 nan 8.380 nan 0.000 0.456 26 D N 0.566 120.972 120.400 0.010 0.000 2.343 26 D HA 0.177 4.818 4.640 0.003 0.000 0.255 26 D C 0.631 176.988 176.300 0.095 0.000 1.187 26 D CA 0.040 54.096 54.000 0.094 0.000 0.875 26 D CB 1.163 42.120 40.800 0.262 0.000 1.136 26 D HN 0.413 nan 8.370 nan 0.000 0.469 27 K N 2.352 122.795 120.400 0.072 0.000 2.487 27 K HA 0.110 4.432 4.320 0.003 0.000 0.192 27 K C 1.392 178.028 176.600 0.060 0.000 1.027 27 K CA 1.401 57.722 56.287 0.056 0.000 1.054 27 K CB -0.297 32.227 32.500 0.040 0.000 0.824 27 K HN 0.662 nan 8.250 nan 0.000 0.510 28 E N 0.767 121.013 120.200 0.076 0.000 2.444 28 E HA 0.140 4.491 4.350 0.003 0.000 0.203 28 E C 1.124 177.761 176.600 0.062 0.000 0.847 28 E CA 0.291 56.727 56.400 0.059 0.000 1.142 28 E CB 0.010 29.738 29.700 0.047 0.000 1.125 28 E HN 0.719 nan 8.360 nan 0.000 0.521 29 R N 0.170 120.723 120.500 0.090 0.000 2.668 29 R HA 0.660 5.001 4.340 0.003 0.000 0.279 29 R C -0.650 175.710 176.300 0.100 0.000 0.976 29 R CA -0.465 55.661 56.100 0.044 0.000 0.978 29 R CB 1.174 31.443 30.300 -0.051 0.000 1.133 29 R HN -0.011 nan 8.270 nan 0.000 0.484 30 T N 2.461 117.031 114.554 0.026 0.000 2.832 30 T HA 0.274 4.626 4.350 0.003 0.000 0.296 30 T C -0.759 173.942 174.700 0.003 0.000 0.968 30 T CA 0.123 62.265 62.100 0.071 0.000 1.107 30 T CB 0.097 68.986 68.868 0.035 0.000 0.916 30 T HN 0.258 nan 8.240 nan 0.000 0.517 31 F N 1.470 121.439 119.950 0.031 0.000 2.443 31 F HA 0.567 5.096 4.527 0.003 0.000 0.335 31 F C 1.098 176.900 175.800 0.003 0.000 1.104 31 F CA -0.596 57.415 58.000 0.018 0.000 1.013 31 F CB 1.317 40.335 39.000 0.030 0.000 1.136 31 F HN 0.651 nan 8.300 nan 0.000 0.470 32 G N 0.721 109.579 108.800 0.097 0.000 2.572 32 G HA2 0.519 4.481 3.960 0.003 0.000 0.261 32 G HA3 0.519 4.481 3.960 0.003 0.000 0.261 32 G C -0.508 174.345 174.900 -0.080 0.000 1.197 32 G CA -0.339 44.754 45.100 -0.012 0.000 0.870 32 G HN 0.940 nan 8.290 nan 0.000 0.548 33 G N -0.840 107.702 108.800 -0.431 0.000 2.719 33 G HA2 0.557 4.519 3.960 0.003 0.000 0.298 33 G HA3 0.557 4.519 3.960 0.003 0.000 0.298 33 G C -1.375 172.988 174.900 -0.895 0.000 1.411 33 G CA -0.445 44.214 45.100 -0.735 0.000 0.991 33 G HN 0.680 nan 8.290 nan 0.000 0.509 34 Q N -0.051 119.549 119.800 -0.333 0.000 2.372 34 Q HA 0.732 5.073 4.340 0.003 0.000 0.273 34 Q C -1.152 175.026 176.000 0.297 0.000 1.078 34 Q CA -0.907 54.885 55.803 -0.018 0.000 0.806 34 Q CB 2.445 31.244 28.738 0.101 0.000 1.332 34 Q HN 1.003 nan 8.270 nan 0.000 0.435 35 A N 2.913 126.002 122.820 0.448 0.000 2.486 35 A HA 0.860 5.181 4.320 0.003 0.000 0.300 35 A C -2.062 175.819 177.584 0.494 0.000 1.048 35 A CA -0.499 51.770 52.037 0.387 0.000 0.696 35 A CB 0.848 20.032 19.000 0.306 0.000 1.278 35 A HN 0.828 nan 8.150 nan 0.000 0.405 36 W N 0.045 121.405 121.300 0.099 0.000 2.989 36 W HA 0.663 5.325 4.660 0.003 0.000 0.344 36 W C -2.325 174.256 176.519 0.103 0.000 1.233 36 W CA -1.006 56.394 57.345 0.091 0.000 1.187 36 W CB 0.640 30.146 29.460 0.077 0.000 1.443 36 W HN 0.537 nan 8.180 nan 0.000 0.573 37 V N 2.455 122.509 119.914 0.234 0.000 2.555 37 V HA 0.445 4.567 4.120 0.003 0.000 0.302 37 V C -0.888 175.395 176.094 0.315 0.000 1.038 37 V CA -0.352 62.038 62.300 0.150 0.000 0.887 37 V CB 1.449 33.365 31.823 0.155 0.000 0.991 37 V HN 0.545 nan 8.190 nan 0.000 0.434 38 D N 1.918 122.500 120.400 0.302 0.000 2.350 38 D HA 0.402 5.044 4.640 0.003 0.000 0.238 38 D C -0.458 176.043 176.300 0.334 0.000 0.989 38 D CA -0.542 53.680 54.000 0.370 0.000 0.921 38 D CB 1.532 42.595 40.800 0.438 0.000 1.297 38 D HN 0.386 nan 8.370 nan 0.000 0.490 39 N N 0.971 119.842 118.700 0.286 0.000 2.482 39 N HA 0.064 4.806 4.740 0.003 0.000 0.260 39 N C 1.330 176.900 175.510 0.100 0.000 1.236 39 N CA -0.408 52.754 53.050 0.187 0.000 0.938 39 N CB 1.016 39.603 38.487 0.166 0.000 1.128 39 N HN 0.306 nan 8.380 nan 0.000 0.448 40 I N 0.846 121.327 120.570 -0.147 0.000 2.286 40 I HA -0.108 4.064 4.170 0.003 0.000 0.248 40 I C 0.854 177.028 176.117 0.094 0.000 1.115 40 I CA 0.985 62.188 61.300 -0.162 0.000 1.392 40 I CB -0.564 37.228 38.000 -0.346 0.000 1.065 40 I HN 0.169 nan 8.210 nan 0.000 0.418 41 V N 1.937 121.879 119.914 0.047 0.000 2.368 41 V HA 0.252 4.374 4.120 0.003 0.000 0.266 41 V C 1.675 177.828 176.094 0.099 0.000 1.045 41 V CA 0.267 62.609 62.300 0.070 0.000 0.899 41 V CB 0.445 32.288 31.823 0.033 0.000 1.006 41 V HN 0.472 nan 8.190 nan 0.000 0.470 42 E N 4.503 124.772 120.200 0.115 0.000 2.130 42 E HA -0.272 4.080 4.350 0.003 0.000 0.196 42 E C 2.241 178.889 176.600 0.081 0.000 0.998 42 E CA 1.979 58.446 56.400 0.113 0.000 0.806 42 E CB -0.552 29.207 29.700 0.099 0.000 0.738 42 E HN 0.880 nan 8.360 nan 0.000 0.459 43 K N 0.845 121.280 120.400 0.059 0.000 2.211 43 K HA -0.056 4.266 4.320 0.003 0.000 0.203 43 K C 1.363 177.982 176.600 0.033 0.000 1.050 43 K CA 1.143 57.453 56.287 0.038 0.000 0.945 43 K CB -0.481 32.035 32.500 0.027 0.000 0.732 43 K HN 0.466 nan 8.250 nan 0.000 0.451 44 D N 1.161 121.587 120.400 0.043 0.000 2.374 44 D HA 0.033 4.675 4.640 0.003 0.000 0.240 44 D C 0.768 177.099 176.300 0.051 0.000 1.229 44 D CA 0.672 54.692 54.000 0.034 0.000 0.895 44 D CB 0.881 41.708 40.800 0.045 0.000 1.046 44 D HN 0.368 nan 8.370 nan 0.000 0.498 45 T N 0.608 115.176 114.554 0.024 0.000 3.134 45 T HA 0.214 4.565 4.350 0.003 0.000 0.260 45 T C 0.923 175.630 174.700 0.011 0.000 1.027 45 T CA -0.523 61.597 62.100 0.033 0.000 0.913 45 T CB 0.013 68.892 68.868 0.019 0.000 1.046 45 T HN 0.165 nan 8.240 nan 0.000 0.553 46 R N 2.481 122.966 120.500 -0.025 0.000 2.640 46 R HA 0.249 4.590 4.340 0.003 0.000 0.270 46 R C -2.510 173.803 176.300 0.022 0.000 1.024 46 R CA -1.234 54.825 56.100 -0.069 0.000 1.085 46 R CB -0.204 29.930 30.300 -0.277 0.000 0.963 46 R HN 0.256 nan 8.270 nan 0.000 0.426 47 P HA -0.020 nan 4.420 nan 0.000 0.268 47 P C 0.153 177.442 177.300 -0.018 0.000 1.205 47 P CA 0.117 63.220 63.100 0.004 0.000 0.771 47 P CB 1.086 32.768 31.700 -0.030 0.000 0.858 48 T N -1.062 113.418 114.554 -0.123 0.000 3.400 48 T HA 0.319 4.671 4.350 0.003 0.000 0.228 48 T C -0.054 174.158 174.700 -0.814 0.000 0.992 48 T CA 0.104 61.931 62.100 -0.455 0.000 1.222 48 T CB -0.132 68.537 68.868 -0.332 0.000 1.236 48 T HN 0.134 nan 8.240 nan 0.000 0.357 49 F N 0.922 120.702 119.950 -0.284 0.000 2.577 49 F HA 0.790 5.319 4.527 0.003 0.000 0.318 49 F C -0.534 175.217 175.800 -0.082 0.000 1.065 49 F CA -1.258 56.600 58.000 -0.237 0.000 0.929 49 F CB 2.357 41.184 39.000 -0.289 0.000 1.237 49 F HN 0.037 nan 8.300 nan 0.000 0.468 50 V N 2.682 122.675 119.914 0.132 0.000 2.715 50 V HA 0.629 4.751 4.120 0.003 0.000 0.310 50 V C -0.789 175.387 176.094 0.137 0.000 1.054 50 V CA -0.835 61.538 62.300 0.122 0.000 0.928 50 V CB 2.279 34.144 31.823 0.070 0.000 1.007 50 V HN 0.516 nan 8.190 nan 0.000 0.437 51 V N 3.090 123.089 119.914 0.142 0.000 2.513 51 V HA 0.677 4.799 4.120 0.003 0.000 0.299 51 V C -0.090 176.074 176.094 0.116 0.000 1.035 51 V CA -0.356 62.017 62.300 0.121 0.000 0.889 51 V CB 1.982 33.887 31.823 0.136 0.000 0.988 51 V HN 0.969 nan 8.190 nan 0.000 0.440 52 T N 5.745 120.347 114.554 0.079 0.000 2.921 52 T HA 0.477 4.829 4.350 0.003 0.000 0.297 52 T C -2.877 171.840 174.700 0.029 0.000 1.013 52 T CA -1.115 61.028 62.100 0.071 0.000 0.990 52 T CB 2.221 71.122 68.868 0.054 0.000 1.023 52 T HN 0.506 nan 8.240 nan 0.000 0.447 53 P HA 0.194 nan 4.420 nan 0.000 0.275 53 P C 0.748 178.200 177.300 0.253 0.000 1.228 53 P CA -0.446 62.738 63.100 0.140 0.000 0.786 53 P CB 0.977 32.778 31.700 0.168 0.000 0.927 54 S N 0.237 116.073 115.700 0.228 0.000 2.470 54 S HA 0.123 4.594 4.470 0.003 0.000 0.225 54 S C 0.817 175.573 174.600 0.260 0.000 1.006 54 S CA 0.045 58.400 58.200 0.258 0.000 0.934 54 S CB -0.834 62.469 63.200 0.172 0.000 0.778 54 S HN 0.531 nan 8.310 nan 0.000 0.517 55 F N 1.101 121.185 119.950 0.223 0.000 2.565 55 F HA 0.806 5.335 4.527 0.003 0.000 0.313 55 F C -0.750 175.158 175.800 0.179 0.000 1.091 55 F CA -2.377 55.652 58.000 0.049 0.000 0.915 55 F CB 0.776 39.776 39.000 -0.000 0.000 1.208 55 F HN 0.365 nan 8.300 nan 0.000 0.453 56 F N 0.070 120.056 119.950 0.060 0.000 2.858 56 F HA 0.845 5.373 4.527 0.003 0.000 0.319 56 F C -0.763 175.073 175.800 0.060 0.000 1.166 56 F CA -1.478 56.553 58.000 0.053 0.000 0.899 56 F CB 0.956 39.986 39.000 0.050 0.000 1.332 56 F HN 1.017 nan 8.300 nan 0.000 0.461 57 K N 0.296 120.871 120.400 0.291 0.000 2.427 57 K HA 0.864 5.186 4.320 0.003 0.000 0.252 57 K C -2.045 174.706 176.600 0.252 0.000 0.931 57 K CA -0.613 55.790 56.287 0.193 0.000 0.793 57 K CB 1.692 34.254 32.500 0.104 0.000 1.211 57 K HN 1.045 nan 8.250 nan 0.000 0.426 58 V N 1.774 121.832 119.914 0.240 0.000 2.444 58 V HA 0.744 4.866 4.120 0.003 0.000 0.294 58 V C 0.614 176.806 176.094 0.164 0.000 1.022 58 V CA -1.218 61.204 62.300 0.204 0.000 0.850 58 V CB 0.808 32.766 31.823 0.225 0.000 0.992 58 V HN 1.161 nan 8.190 nan 0.000 0.426 59 K N 6.333 126.804 120.400 0.117 0.000 2.276 59 K HA 0.448 4.770 4.320 0.003 0.000 0.259 59 K C -2.326 174.337 176.600 0.106 0.000 1.001 59 K CA -1.312 55.033 56.287 0.097 0.000 0.927 59 K CB -0.584 31.957 32.500 0.068 0.000 0.969 59 K HN 0.635 nan 8.250 nan 0.000 0.490 60 P HA -0.005 nan 4.420 nan 0.000 0.264 60 P C -0.547 176.794 177.300 0.067 0.000 1.183 60 P CA 0.378 63.537 63.100 0.097 0.000 0.763 60 P CB 0.398 32.148 31.700 0.082 0.000 0.807 61 N N -0.640 118.094 118.700 0.057 0.000 2.900 61 N HA -0.156 4.586 4.740 0.003 0.000 0.240 61 N C 0.823 176.355 175.510 0.036 0.000 0.953 61 N CA 1.859 54.932 53.050 0.039 0.000 0.950 61 N CB -1.867 36.640 38.487 0.033 0.000 1.102 61 N HN 0.679 nan 8.380 nan 0.000 0.593 62 G N -0.838 107.991 108.800 0.048 0.000 2.563 62 G HA2 0.584 4.545 3.960 0.003 0.000 0.283 62 G HA3 0.584 4.545 3.960 0.003 0.000 0.283 62 G C -0.345 174.576 174.900 0.035 0.000 1.309 62 G CA -0.183 44.944 45.100 0.044 0.000 1.022 62 G HN 0.169 nan 8.290 nan 0.000 0.501 63 Q N -1.318 118.497 119.800 0.025 0.000 2.377 63 Q HA 0.465 4.807 4.340 0.003 0.000 0.279 63 Q C -1.523 174.465 176.000 -0.020 0.000 1.049 63 Q CA -0.751 55.053 55.803 0.003 0.000 0.825 63 Q CB 2.688 31.422 28.738 -0.007 0.000 1.401 63 Q HN 0.476 nan 8.270 nan 0.000 0.404 64 Q N 0.862 120.619 119.800 -0.071 0.000 2.285 64 Q HA 0.408 4.750 4.340 0.003 0.000 0.269 64 Q C -1.483 174.393 176.000 -0.206 0.000 1.030 64 Q CA -0.464 55.244 55.803 -0.159 0.000 0.788 64 Q CB 2.034 30.600 28.738 -0.287 0.000 1.266 64 Q HN 0.680 nan 8.270 nan 0.000 0.438 65 T N 1.886 116.337 114.554 -0.172 0.000 2.845 65 T HA 0.717 5.068 4.350 0.003 0.000 0.288 65 T C -0.088 174.488 174.700 -0.207 0.000 0.980 65 T CA -0.672 61.332 62.100 -0.160 0.000 1.071 65 T CB 0.449 69.258 68.868 -0.098 0.000 0.941 65 T HN 0.521 nan 8.240 nan 0.000 0.487 66 L N 2.329 123.430 121.223 -0.203 0.000 2.342 66 L HA 0.621 4.962 4.340 0.003 0.000 0.271 66 L C 0.458 177.261 176.870 -0.111 0.000 1.008 66 L CA -1.207 53.524 54.840 -0.181 0.000 0.818 66 L CB 2.020 43.955 42.059 -0.206 0.000 1.296 66 L HN 0.554 nan 8.230 nan 0.000 0.427 67 R N 2.651 123.117 120.500 -0.057 0.000 2.387 67 R HA 0.604 4.946 4.340 0.003 0.000 0.314 67 R C -1.005 175.314 176.300 0.032 0.000 0.958 67 R CA -0.553 55.536 56.100 -0.017 0.000 0.846 67 R CB 1.871 32.173 30.300 0.003 0.000 1.147 67 R HN 0.503 nan 8.270 nan 0.000 0.447 68 I N 5.310 125.917 120.570 0.062 0.000 2.312 68 I HA 0.331 4.502 4.170 0.003 0.000 0.290 68 I C -0.233 176.097 176.117 0.356 0.000 1.008 68 I CA -0.412 60.983 61.300 0.159 0.000 1.226 68 I CB 1.012 39.073 38.000 0.101 0.000 1.371 68 I HN 0.400 nan 8.210 nan 0.000 0.468 69 I N 6.174 126.924 120.570 0.300 0.000 2.509 69 I HA 0.362 4.534 4.170 0.003 0.000 0.293 69 I C 0.015 176.216 176.117 0.140 0.000 1.020 69 I CA -0.661 60.807 61.300 0.280 0.000 1.088 69 I CB 2.023 40.109 38.000 0.144 0.000 1.267 69 I HN 0.567 nan 8.210 nan 0.000 0.430 70 M N 4.734 124.311 119.600 -0.039 0.000 2.238 70 M HA 0.263 4.745 4.480 0.003 0.000 0.350 70 M C 0.469 176.554 176.300 -0.358 0.000 1.321 70 M CA 0.387 55.363 55.300 -0.540 0.000 1.097 70 M CB 0.864 33.101 32.600 -0.604 0.000 1.713 70 M HN 0.820 nan 8.290 nan 0.000 0.455 71 A N 3.503 126.051 122.820 -0.453 0.000 2.589 71 A HA 0.452 4.774 4.320 0.003 0.000 0.283 71 A C 0.041 177.485 177.584 -0.233 0.000 1.187 71 A CA 0.008 51.897 52.037 -0.246 0.000 0.957 71 A CB 0.364 19.268 19.000 -0.160 0.000 1.175 71 A HN 0.735 nan 8.150 nan 0.000 0.532 72 S N -1.319 114.190 115.700 -0.320 0.000 2.587 72 S HA 0.393 4.865 4.470 0.003 0.000 0.269 72 S C -1.392 173.051 174.600 -0.262 0.000 1.154 72 S CA -0.402 57.671 58.200 -0.212 0.000 0.824 72 S CB 1.069 64.211 63.200 -0.098 0.000 1.118 72 S HN 0.093 nan 8.310 nan 0.000 0.462 73 D N 0.804 121.123 120.400 -0.136 0.000 2.398 73 D HA 0.110 4.751 4.640 0.003 0.000 0.210 73 D C 1.135 177.368 176.300 -0.112 0.000 1.094 73 D CA 0.146 54.068 54.000 -0.131 0.000 0.839 73 D CB 0.008 40.771 40.800 -0.062 0.000 0.963 73 D HN 0.740 nan 8.370 nan 0.000 0.506 74 H N -0.063 118.912 119.070 -0.157 0.000 2.548 74 H HA 0.126 4.683 4.556 0.003 0.000 0.265 74 H C 0.609 175.879 175.328 -0.098 0.000 0.969 74 H CA -0.139 55.845 56.048 -0.106 0.000 1.155 74 H CB 0.160 29.870 29.762 -0.087 0.000 1.394 74 H HN 0.028 nan 8.280 nan 0.000 0.570 75 L N 2.945 123.788 121.223 -0.634 0.000 2.490 75 L HA 0.158 4.499 4.340 0.003 0.000 0.274 75 L C -2.048 174.751 176.870 -0.118 0.000 1.201 75 L CA -1.742 52.817 54.840 -0.468 0.000 0.869 75 L CB 0.038 41.678 42.059 -0.699 0.000 1.123 75 L HN 0.020 nan 8.230 nan 0.000 0.484 76 P HA -0.015 nan 4.420 nan 0.000 0.265 76 P C -0.142 177.223 177.300 0.107 0.000 1.187 76 P CA 0.070 63.200 63.100 0.050 0.000 0.766 76 P CB 0.503 32.229 31.700 0.043 0.000 0.820 77 K N 1.773 122.209 120.400 0.060 0.000 2.358 77 K HA 0.047 4.369 4.320 0.003 0.000 0.200 77 K C 0.474 177.073 176.600 -0.002 0.000 1.030 77 K CA 0.590 56.912 56.287 0.058 0.000 1.097 77 K CB 0.201 32.729 32.500 0.047 0.000 0.862 77 K HN 0.529 nan 8.250 nan 0.000 0.534 78 D N 0.694 121.079 120.400 -0.025 0.000 2.433 78 D HA 0.011 4.653 4.640 0.003 0.000 0.211 78 D C 0.061 176.284 176.300 -0.127 0.000 1.114 78 D CA -0.065 53.894 54.000 -0.068 0.000 0.837 78 D CB 0.289 41.058 40.800 -0.052 0.000 0.984 78 D HN 0.163 nan 8.370 nan 0.000 0.505 79 K N -0.837 119.488 120.400 -0.124 0.000 2.575 79 K HA 0.393 4.715 4.320 0.003 0.000 0.279 79 K C -0.867 175.646 176.600 -0.145 0.000 0.969 79 K CA -0.871 55.296 56.287 -0.200 0.000 0.868 79 K CB 1.629 34.030 32.500 -0.165 0.000 1.457 79 K HN -0.251 nan 8.250 nan 0.000 0.426 80 E N 1.136 121.212 120.200 -0.206 0.000 2.398 80 E HA 0.129 4.480 4.350 0.003 0.000 0.263 80 E C -0.538 176.073 176.600 0.019 0.000 1.046 80 E CA 0.091 56.456 56.400 -0.060 0.000 0.908 80 E CB 1.049 30.703 29.700 -0.076 0.000 0.963 80 E HN 0.624 nan 8.360 nan 0.000 0.431 81 S N 0.254 116.041 115.700 0.145 0.000 2.599 81 S HA 0.671 5.142 4.470 0.003 0.000 0.287 81 S C -0.444 174.123 174.600 -0.056 0.000 1.105 81 S CA -1.026 57.182 58.200 0.013 0.000 0.899 81 S CB 1.502 64.716 63.200 0.023 0.000 1.100 81 S HN 0.270 nan 8.310 nan 0.000 0.482 82 V N -0.119 119.504 119.914 -0.485 0.000 2.919 82 V HA 0.807 4.928 4.120 0.003 0.000 0.316 82 V C -1.458 173.879 176.094 -1.261 0.000 1.077 82 V CA -0.890 60.984 62.300 -0.709 0.000 0.977 82 V CB 0.504 31.885 31.823 -0.737 0.000 1.039 82 V HN 0.985 nan 8.190 nan 0.000 0.441 83 Y N -0.903 119.123 120.300 -0.456 0.000 2.625 83 Y HA 0.576 5.128 4.550 0.004 0.000 0.338 83 Y C -1.060 174.591 175.900 -0.415 0.000 1.123 83 Y CA -1.048 56.835 58.100 -0.362 0.000 1.046 83 Y CB 1.744 40.137 38.460 -0.111 0.000 1.299 83 Y HN 0.680 nan 8.280 nan 0.000 0.464 84 W N 3.023 124.350 121.300 0.044 0.000 2.335 84 W HA 0.558 5.219 4.660 0.002 0.000 0.307 84 W C -0.818 175.640 176.519 -0.102 0.000 1.117 84 W CA -0.641 56.670 57.345 -0.055 0.000 1.228 84 W CB 1.217 30.647 29.460 -0.050 0.000 1.240 84 W HN 0.210 nan 8.180 nan 0.000 0.468 85 L N 5.840 127.142 121.223 0.131 0.000 2.265 85 L HA 0.372 4.714 4.340 0.003 0.000 0.288 85 L C -0.450 176.311 176.870 -0.182 0.000 1.058 85 L CA 0.022 54.831 54.840 -0.051 0.000 0.809 85 L CB 0.082 42.123 42.059 -0.029 0.000 1.179 85 L HN 0.341 nan 8.230 nan 0.000 0.429 86 N N 6.259 124.659 118.700 -0.499 0.000 2.372 86 N HA 0.407 5.149 4.740 0.003 0.000 0.291 86 N C -1.477 173.650 175.510 -0.639 0.000 1.024 86 N CA -0.467 52.110 53.050 -0.790 0.000 0.873 86 N CB 2.580 40.028 38.487 -1.733 0.000 1.206 86 N HN 0.583 nan 8.380 nan 0.000 0.486 87 L N 2.388 123.406 121.223 -0.341 0.000 2.343 87 L HA 0.300 4.642 4.340 0.003 0.000 0.278 87 L C -0.884 175.966 176.870 -0.035 0.000 0.996 87 L CA -0.607 54.171 54.840 -0.103 0.000 0.831 87 L CB 1.654 43.710 42.059 -0.004 0.000 1.232 87 L HN 0.475 nan 8.230 nan 0.000 0.413 88 Q N 3.521 123.379 119.800 0.096 0.000 2.325 88 Q HA 0.298 4.640 4.340 0.003 0.000 0.262 88 Q C -0.941 175.115 176.000 0.094 0.000 0.968 88 Q CA -0.554 55.337 55.803 0.146 0.000 0.877 88 Q CB 1.491 30.412 28.738 0.306 0.000 1.253 88 Q HN 0.655 nan 8.270 nan 0.000 0.448 89 D N 2.753 123.204 120.400 0.086 0.000 2.340 89 D HA 0.392 5.033 4.640 0.003 0.000 0.251 89 D C -0.551 175.851 176.300 0.170 0.000 1.080 89 D CA -0.335 53.740 54.000 0.124 0.000 0.971 89 D CB 0.876 41.741 40.800 0.109 0.000 1.137 89 D HN 0.577 nan 8.370 nan 0.000 0.475 90 I N 0.527 121.223 120.570 0.209 0.000 2.521 90 I HA 0.247 4.419 4.170 0.003 0.000 0.277 90 I C -2.448 173.678 176.117 0.014 0.000 1.054 90 I CA -2.208 59.149 61.300 0.095 0.000 1.117 90 I CB 1.824 39.827 38.000 0.005 0.000 1.217 90 I HN 0.142 nan 8.210 nan 0.000 0.469 91 P HA 0.162 nan 4.420 nan 0.000 0.269 91 P C -2.349 174.716 177.300 -0.392 0.000 1.215 91 P CA -0.979 61.803 63.100 -0.531 0.000 0.780 91 P CB -0.394 31.176 31.700 -0.217 0.000 0.898 92 P HA 0.077 nan 4.420 nan 0.000 0.270 92 P C -0.424 176.775 177.300 -0.168 0.000 1.223 92 P CA -0.101 62.843 63.100 -0.260 0.000 0.785 92 P CB 0.321 31.869 31.700 -0.252 0.000 0.923 93 A N 2.363 125.117 122.820 -0.110 0.000 2.466 93 A HA 0.264 4.585 4.320 0.003 0.000 0.238 93 A C 0.554 178.097 177.584 -0.068 0.000 1.074 93 A CA -0.311 51.680 52.037 -0.075 0.000 0.774 93 A CB -0.505 18.462 19.000 -0.055 0.000 1.015 93 A HN 0.514 nan 8.150 nan 0.000 0.498 94 L N 1.112 122.304 121.223 -0.051 0.000 2.418 94 L HA 0.208 4.550 4.340 0.003 0.000 0.265 94 L C 1.668 178.520 176.870 -0.031 0.000 1.143 94 L CA -0.136 54.681 54.840 -0.039 0.000 0.809 94 L CB 0.853 42.894 42.059 -0.029 0.000 1.124 94 L HN 1.067 nan 8.230 nan 0.000 0.456 95 E N 0.883 121.068 120.200 -0.025 0.000 2.122 95 E HA 0.061 4.413 4.350 0.003 0.000 0.190 95 E C 0.906 177.496 176.600 -0.016 0.000 0.977 95 E CA 0.645 57.033 56.400 -0.020 0.000 0.820 95 E CB 0.184 29.874 29.700 -0.017 0.000 0.770 95 E HN 0.755 nan 8.360 nan 0.000 0.462 96 G N 1.096 109.888 108.800 -0.014 0.000 3.135 96 G HA2 0.362 4.324 3.960 0.003 0.000 0.159 96 G HA3 0.362 4.324 3.960 0.003 0.000 0.159 96 G C -0.315 174.579 174.900 -0.011 0.000 1.244 96 G CA -0.091 45.003 45.100 -0.011 0.000 0.965 96 G HN 0.274 nan 8.290 nan 0.000 0.599 97 S N -1.647 114.048 115.700 -0.008 0.000 2.655 97 S HA 0.781 5.252 4.470 0.003 0.000 0.265 97 S C 0.452 175.049 174.600 -0.006 0.000 1.240 97 S CA 0.529 58.725 58.200 -0.007 0.000 0.986 97 S CB 1.124 64.322 63.200 -0.005 0.000 0.985 97 S HN 2.387 nan 8.310 nan 0.000 0.562 98 G N -0.294 108.503 108.800 -0.005 0.000 2.302 98 G HA2 0.208 4.169 3.960 0.003 0.000 0.276 98 G HA3 0.208 4.169 3.960 0.003 0.000 0.276 98 G C -1.670 173.229 174.900 -0.001 0.000 1.316 98 G CA -0.655 44.443 45.100 -0.002 0.000 0.988 98 G HN 0.900 nan 8.290 nan 0.000 0.479 99 I N 1.239 121.811 120.570 0.002 0.000 2.436 99 I HA 0.629 4.801 4.170 0.003 0.000 0.289 99 I C 0.458 176.581 176.117 0.009 0.000 1.010 99 I CA -0.820 60.484 61.300 0.006 0.000 1.098 99 I CB 1.868 39.874 38.000 0.010 0.000 1.266 99 I HN 0.915 nan 8.210 nan 0.000 0.434 100 A N 6.506 129.331 122.820 0.009 0.000 2.304 100 A HA 0.768 5.090 4.320 0.003 0.000 0.323 100 A C -0.642 176.964 177.584 0.035 0.000 1.195 100 A CA -0.501 51.544 52.037 0.014 0.000 0.826 100 A CB 1.200 20.197 19.000 -0.005 0.000 1.184 100 A HN 0.443 nan 8.150 nan 0.000 0.496 101 V N 1.751 121.703 119.914 0.064 0.000 2.394 101 V HA 0.661 4.782 4.120 0.003 0.000 0.282 101 V C 0.492 176.664 176.094 0.130 0.000 1.031 101 V CA -0.131 62.219 62.300 0.083 0.000 0.881 101 V CB 1.074 32.948 31.823 0.085 0.000 0.982 101 V HN 1.145 nan 8.190 nan 0.000 0.451 102 A N 6.067 128.947 122.820 0.101 0.000 2.355 102 A HA 0.896 5.218 4.320 0.003 0.000 0.317 102 A C -0.955 176.676 177.584 0.078 0.000 1.094 102 A CA -0.588 51.523 52.037 0.122 0.000 0.764 102 A CB 1.059 20.116 19.000 0.096 0.000 1.230 102 A HN 0.793 nan 8.150 nan 0.000 0.448 103 L N 2.107 123.370 121.223 0.067 0.000 2.313 103 L HA 0.594 4.936 4.340 0.003 0.000 0.283 103 L C 0.403 177.288 176.870 0.024 0.000 1.013 103 L CA -0.534 54.320 54.840 0.023 0.000 0.816 103 L CB 1.683 43.734 42.059 -0.014 0.000 1.236 103 L HN 0.844 nan 8.230 nan 0.000 0.419 104 R N 1.578 122.087 120.500 0.014 0.000 2.294 104 R HA 0.411 4.753 4.340 0.003 0.000 0.319 104 R C -0.671 175.602 176.300 -0.046 0.000 0.984 104 R CA -0.238 55.863 56.100 0.002 0.000 0.861 104 R CB 1.583 31.899 30.300 0.026 0.000 1.104 104 R HN 0.591 nan 8.270 nan 0.000 0.451 105 T N 3.475 117.989 114.554 -0.068 0.000 2.779 105 T HA 0.271 4.623 4.350 0.003 0.000 0.280 105 T C -0.978 173.646 174.700 -0.127 0.000 0.987 105 T CA -0.690 61.363 62.100 -0.079 0.000 0.966 105 T CB 0.646 69.487 68.868 -0.044 0.000 0.933 105 T HN 0.579 nan 8.240 nan 0.000 0.442 106 K N 5.237 125.551 120.400 -0.144 0.000 2.307 106 K HA 0.648 4.969 4.320 0.003 0.000 0.263 106 K C -1.371 175.185 176.600 -0.072 0.000 0.973 106 K CA -0.701 55.469 56.287 -0.195 0.000 0.846 106 K CB 0.583 32.856 32.500 -0.378 0.000 1.100 106 K HN 0.485 nan 8.250 nan 0.000 0.438 107 L N 2.602 123.862 121.223 0.061 0.000 2.333 107 L HA 0.507 4.849 4.340 0.003 0.000 0.263 107 L C -0.579 176.454 176.870 0.272 0.000 1.014 107 L CA -0.975 53.961 54.840 0.159 0.000 0.820 107 L CB 1.604 43.748 42.059 0.142 0.000 1.352 107 L HN 0.386 nan 8.230 nan 0.000 0.421 108 K N 1.482 121.984 120.400 0.169 0.000 2.276 108 K HA 0.514 4.835 4.320 0.003 0.000 0.283 108 K C -1.095 175.383 176.600 -0.202 0.000 1.044 108 K CA -0.434 55.775 56.287 -0.131 0.000 0.944 108 K CB 1.097 33.394 32.500 -0.339 0.000 1.012 108 K HN 0.314 nan 8.250 nan 0.000 0.472 109 L N 4.984 126.029 121.223 -0.297 0.000 2.316 109 L HA 0.434 4.775 4.340 0.003 0.000 0.280 109 L C -1.487 175.248 176.870 -0.225 0.000 1.006 109 L CA -0.228 54.517 54.840 -0.157 0.000 0.836 109 L CB 0.328 42.312 42.059 -0.125 0.000 1.221 109 L HN 0.405 nan 8.230 nan 0.000 0.418 110 F N 4.469 124.489 119.950 0.117 0.000 2.385 110 F HA 0.359 4.887 4.527 0.002 0.000 0.336 110 F C -0.551 175.407 175.800 0.264 0.000 1.100 110 F CA -0.164 57.925 58.000 0.149 0.000 1.116 110 F CB 1.072 40.119 39.000 0.079 0.000 1.166 110 F HN 0.416 nan 8.300 nan 0.000 0.511 111 Y N 3.577 124.108 120.300 0.385 0.000 2.334 111 Y HA 0.425 4.977 4.550 0.003 0.000 0.336 111 Y C -0.373 175.681 175.900 0.258 0.000 0.960 111 Y CA -1.285 57.019 58.100 0.339 0.000 1.164 111 Y CB 0.749 39.445 38.460 0.392 0.000 1.155 111 Y HN 0.554 nan 8.280 nan 0.000 0.478 112 R N 8.549 128.929 120.500 -0.199 0.000 2.247 112 R HA 0.433 4.774 4.340 0.003 0.000 0.329 112 R C -2.796 173.214 176.300 -0.483 0.000 1.014 112 R CA -2.058 53.903 56.100 -0.232 0.000 0.907 112 R CB 0.563 30.841 30.300 -0.037 0.000 1.146 112 R HN 0.428 nan 8.270 nan 0.000 0.499 113 P HA -0.025 nan 4.420 nan 0.000 0.268 113 P C -0.098 177.108 177.300 -0.157 0.000 1.208 113 P CA -0.016 62.870 63.100 -0.356 0.000 0.777 113 P CB 0.732 32.367 31.700 -0.109 0.000 0.875 114 K N 1.963 122.321 120.400 -0.070 0.000 2.077 114 K HA -0.256 4.066 4.320 0.003 0.000 0.213 114 K C 1.928 178.519 176.600 -0.015 0.000 1.051 114 K CA 2.357 58.633 56.287 -0.019 0.000 0.929 114 K CB -0.754 31.755 32.500 0.016 0.000 0.715 114 K HN 0.492 nan 8.250 nan 0.000 0.451 115 A N 0.545 123.353 122.820 -0.020 0.000 2.121 115 A HA -0.061 4.260 4.320 0.003 0.000 0.218 115 A C 1.781 179.358 177.584 -0.012 0.000 1.154 115 A CA 1.066 53.094 52.037 -0.015 0.000 0.679 115 A CB -0.302 18.685 19.000 -0.022 0.000 0.795 115 A HN 0.202 nan 8.150 nan 0.000 0.458 116 L N -0.511 120.697 121.223 -0.026 0.000 2.607 116 L HA 0.231 4.573 4.340 0.003 0.000 0.228 116 L C -0.048 176.902 176.870 0.134 0.000 1.123 116 L CA -0.328 54.526 54.840 0.023 0.000 0.890 116 L CB -0.165 41.811 42.059 -0.139 0.000 1.103 116 L HN 0.255 nan 8.230 nan 0.000 0.468 117 L N 1.013 122.270 121.223 0.057 0.000 2.456 117 L HA 0.044 4.386 4.340 0.003 0.000 0.272 117 L C 0.923 177.822 176.870 0.049 0.000 1.189 117 L CA 0.047 54.916 54.840 0.050 0.000 0.846 117 L CB 0.298 42.369 42.059 0.019 0.000 1.111 117 L HN 0.215 nan 8.230 nan 0.000 0.475 118 E N 1.040 121.258 120.200 0.030 0.000 4.028 118 E HA -0.204 4.148 4.350 0.003 0.000 0.343 118 E C 1.079 177.677 176.600 -0.004 0.000 0.700 118 E CA 1.248 57.653 56.400 0.009 0.000 1.288 118 E CB -1.613 28.094 29.700 0.012 0.000 1.677 118 E HN 1.018 nan 8.360 nan 0.000 0.424 119 G N 0.073 108.888 108.800 0.026 0.000 3.159 119 G HA2 0.047 4.009 3.960 0.003 0.000 0.232 119 G HA3 0.047 4.009 3.960 0.003 0.000 0.232 119 G C 1.330 176.070 174.900 -0.266 0.000 1.116 119 G CA 0.383 45.488 45.100 0.009 0.000 0.767 119 G HN 0.127 nan 8.290 nan 0.000 0.547 120 R N 1.202 121.439 120.500 -0.438 0.000 2.092 120 R HA 0.025 4.367 4.340 0.003 0.000 0.231 120 R C 2.255 178.233 176.300 -0.537 0.000 1.119 120 R CA 1.388 56.958 56.100 -0.884 0.000 0.970 120 R CB -0.364 29.626 30.300 -0.517 0.000 0.864 120 R HN 0.159 nan 8.270 nan 0.000 0.440 121 K N -0.247 119.972 120.400 -0.303 0.000 1.988 121 K HA -0.138 4.183 4.320 0.003 0.000 0.231 121 K C 1.397 177.735 176.600 -0.437 0.000 1.044 121 K CA 2.430 58.585 56.287 -0.220 0.000 1.013 121 K CB -1.326 31.114 32.500 -0.100 0.000 0.736 121 K HN 0.343 nan 8.250 nan 0.000 0.446 122 G N -1.211 107.289 108.800 -0.501 0.000 3.440 122 G HA2 0.335 4.297 3.960 0.003 0.000 0.263 122 G HA3 0.335 4.297 3.960 0.003 0.000 0.263 122 G C 1.065 175.510 174.900 -0.758 0.000 1.236 122 G CA 0.488 45.019 45.100 -0.947 0.000 0.927 122 G HN 0.492 nan 8.290 nan 0.000 0.530 123 A N 0.891 123.390 122.820 -0.535 0.000 1.978 123 A HA -0.044 4.277 4.320 0.003 0.000 0.220 123 A C 2.072 179.541 177.584 -0.192 0.000 1.170 123 A CA 1.838 53.748 52.037 -0.212 0.000 0.636 123 A CB -0.166 18.762 19.000 -0.121 0.000 0.810 123 A HN 0.372 nan 8.150 nan 0.000 0.448 124 E N 0.312 120.140 120.200 -0.620 0.000 2.147 124 E HA -0.224 4.128 4.350 0.003 0.000 0.199 124 E C 1.788 178.144 176.600 -0.407 0.000 1.005 124 E CA 1.638 57.519 56.400 -0.865 0.000 0.810 124 E CB -0.305 28.857 29.700 -0.896 0.000 0.736 124 E HN 0.766 nan 8.360 nan 0.000 0.460 125 E N -0.573 119.438 120.200 -0.315 0.000 2.267 125 E HA -0.152 4.200 4.350 0.003 0.000 0.197 125 E C 1.907 178.473 176.600 -0.056 0.000 0.998 125 E CA 0.906 57.243 56.400 -0.105 0.000 0.830 125 E CB -0.213 29.455 29.700 -0.053 0.000 0.751 125 E HN 0.385 nan 8.360 nan 0.000 0.491 126 G N 0.787 109.557 108.800 -0.050 0.000 2.920 126 G HA2 0.011 3.972 3.960 0.003 0.000 0.208 126 G HA3 0.011 3.972 3.960 0.003 0.000 0.208 126 G C 0.665 175.595 174.900 0.051 0.000 1.159 126 G CA -0.350 44.762 45.100 0.020 0.000 0.784 126 G HN 0.056 nan 8.290 nan 0.000 0.535 127 I N 2.027 122.614 120.570 0.029 0.000 2.668 127 I HA 0.009 4.181 4.170 0.003 0.000 0.285 127 I C 0.392 176.555 176.117 0.077 0.000 1.168 127 I CA 0.116 61.470 61.300 0.089 0.000 1.424 127 I CB 0.852 38.881 38.000 0.048 0.000 1.377 127 I HN -0.073 nan 8.210 nan 0.000 0.560 128 S N 6.412 122.172 115.700 0.100 0.000 2.616 128 S HA 0.520 4.992 4.470 0.003 0.000 0.277 128 S C -0.452 174.193 174.600 0.076 0.000 1.234 128 S CA -0.546 57.698 58.200 0.073 0.000 1.028 128 S CB 1.385 64.624 63.200 0.064 0.000 0.988 128 S HN 0.265 nan 8.310 nan 0.000 0.522 129 L N 2.883 124.138 121.223 0.052 0.000 2.343 129 L HA 0.448 4.790 4.340 0.003 0.000 0.278 129 L C -0.628 176.265 176.870 0.039 0.000 0.996 129 L CA 0.091 54.958 54.840 0.044 0.000 0.831 129 L CB 1.144 43.220 42.059 0.029 0.000 1.232 129 L HN 0.661 nan 8.230 nan 0.000 0.413 130 Q N 2.045 121.871 119.800 0.042 0.000 2.353 130 Q HA 0.548 4.889 4.340 0.003 0.000 0.268 130 Q C -0.509 175.509 176.000 0.030 0.000 1.045 130 Q CA -0.699 55.126 55.803 0.035 0.000 0.811 130 Q CB 2.378 31.139 28.738 0.039 0.000 1.305 130 Q HN 0.571 nan 8.270 nan 0.000 0.447 131 S N 1.635 117.349 115.700 0.024 0.000 2.603 131 S HA 0.436 4.908 4.470 0.003 0.000 0.268 131 S C -0.177 174.435 174.600 0.021 0.000 1.317 131 S CA -0.455 57.758 58.200 0.020 0.000 1.012 131 S CB 0.512 63.722 63.200 0.016 0.000 0.926 131 S HN 0.341 nan 8.310 nan 0.000 0.539 132 R N 0.605 121.117 120.500 0.019 0.000 2.808 132 R HA 0.332 4.674 4.340 0.003 0.000 0.272 132 R C -2.320 173.989 176.300 0.015 0.000 0.995 132 R CA -2.037 54.074 56.100 0.018 0.000 0.917 132 R CB 0.345 30.657 30.300 0.021 0.000 1.217 132 R HN 0.302 nan 8.270 nan 0.000 0.471 133 P HA -0.105 nan 4.420 nan 0.000 0.222 133 P C 0.432 177.738 177.300 0.011 0.000 1.147 133 P CA 1.058 64.165 63.100 0.011 0.000 0.790 133 P CB 0.222 31.928 31.700 0.011 0.000 0.780 134 D N -1.513 118.894 120.400 0.012 0.000 2.349 134 D HA 0.059 4.700 4.640 0.003 0.000 0.224 134 D C 1.425 177.732 176.300 0.011 0.000 1.029 134 D CA 0.678 54.685 54.000 0.012 0.000 0.879 134 D CB -0.983 39.825 40.800 0.013 0.000 0.906 134 D HN 0.218 nan 8.370 nan 0.000 0.528 135 G N 0.230 109.037 108.800 0.012 0.000 2.159 135 G HA2 -0.323 3.639 3.960 0.003 0.000 0.256 135 G HA3 -0.323 3.639 3.960 0.003 0.000 0.256 135 G C 0.235 175.142 174.900 0.012 0.000 0.977 135 G CA -0.040 45.066 45.100 0.011 0.000 0.652 135 G HN 0.466 nan 8.290 nan 0.000 0.531 136 R N 0.498 121.006 120.500 0.014 0.000 2.500 136 R HA 0.591 4.933 4.340 0.003 0.000 0.275 136 R C 0.629 176.940 176.300 0.018 0.000 1.051 136 R CA 0.360 56.469 56.100 0.016 0.000 1.088 136 R CB 0.911 31.223 30.300 0.019 0.000 1.063 136 R HN 0.347 nan 8.270 nan 0.000 0.511 137 T N -0.167 114.398 114.554 0.018 0.000 2.824 137 T HA 0.482 4.834 4.350 0.003 0.000 0.280 137 T C -0.003 174.715 174.700 0.030 0.000 0.995 137 T CA -0.939 61.174 62.100 0.022 0.000 1.009 137 T CB 1.013 69.892 68.868 0.018 0.000 0.955 137 T HN 0.189 nan 8.240 nan 0.000 0.452 138 M N 3.716 123.340 119.600 0.041 0.000 2.268 138 M HA 0.413 4.895 4.480 0.003 0.000 0.344 138 M C -0.682 175.665 176.300 0.078 0.000 1.106 138 M CA -1.125 54.211 55.300 0.060 0.000 1.010 138 M CB 1.234 33.874 32.600 0.067 0.000 1.649 138 M HN 0.684 nan 8.290 nan 0.000 0.443 139 L N 4.811 126.091 121.223 0.095 0.000 2.278 139 L HA 0.415 4.756 4.340 0.003 0.000 0.287 139 L C -0.925 176.137 176.870 0.320 0.000 1.072 139 L CA -0.024 54.899 54.840 0.137 0.000 0.819 139 L CB 0.493 42.564 42.059 0.021 0.000 1.176 139 L HN 0.476 nan 8.230 nan 0.000 0.435 140 V N 4.544 124.628 119.914 0.283 0.000 2.444 140 V HA 0.350 4.472 4.120 0.003 0.000 0.294 140 V C 0.008 176.224 176.094 0.203 0.000 1.022 140 V CA -0.903 61.537 62.300 0.233 0.000 0.850 140 V CB 1.536 33.424 31.823 0.108 0.000 0.992 140 V HN 0.698 nan 8.190 nan 0.000 0.426 141 N N 3.404 122.089 118.700 -0.024 0.000 2.549 141 N HA 0.041 4.783 4.740 0.003 0.000 0.267 141 N C 1.073 176.565 175.510 -0.030 0.000 1.182 141 N CA 0.085 53.102 53.050 -0.055 0.000 1.019 141 N CB 0.883 39.076 38.487 -0.490 0.000 1.380 141 N HN 0.853 nan 8.380 nan 0.000 0.505 142 T N -1.243 113.343 114.554 0.055 0.000 3.272 142 T HA 0.042 4.394 4.350 0.003 0.000 0.250 142 T C 0.970 175.694 174.700 0.040 0.000 1.082 142 T CA -0.376 61.740 62.100 0.028 0.000 0.968 142 T CB -0.510 68.380 68.868 0.038 0.000 1.015 142 T HN 0.436 nan 8.240 nan 0.000 0.563 143 T N -0.978 113.624 114.554 0.080 0.000 2.944 143 T HA 0.508 4.860 4.350 0.003 0.000 0.284 143 T C -2.458 172.207 174.700 -0.058 0.000 1.010 143 T CA -2.036 60.122 62.100 0.098 0.000 1.025 143 T CB 1.848 70.911 68.868 0.326 0.000 1.079 143 T HN -0.205 nan 8.240 nan 0.000 0.516 144 P HA 0.206 nan 4.420 nan 0.000 0.249 144 P C -0.803 176.118 177.300 -0.632 0.000 1.229 144 P CA 0.213 63.062 63.100 -0.419 0.000 0.788 144 P CB -0.254 31.108 31.700 -0.563 0.000 1.072 145 Y N -0.719 119.381 120.300 -0.334 0.000 2.457 145 Y HA 0.423 4.975 4.550 0.003 0.000 0.333 145 Y C 0.897 176.279 175.900 -0.864 0.000 1.119 145 Y CA -1.288 56.474 58.100 -0.563 0.000 1.143 145 Y CB 1.074 39.168 38.460 -0.609 0.000 1.230 145 Y HN -0.336 nan 8.280 nan 0.000 0.469 146 I N 2.851 123.108 120.570 -0.521 0.000 2.365 146 I HA 0.251 4.423 4.170 0.003 0.000 0.291 146 I C -0.895 174.907 176.117 -0.526 0.000 1.004 146 I CA -0.080 60.955 61.300 -0.440 0.000 1.311 146 I CB 0.455 38.359 38.000 -0.161 0.000 1.401 146 I HN 0.377 nan 8.210 nan 0.000 0.491 147 F N 3.936 123.939 119.950 0.088 0.000 2.523 147 F HA 0.702 5.230 4.527 0.002 0.000 0.329 147 F C 0.317 176.184 175.800 0.111 0.000 1.061 147 F CA -0.947 57.105 58.000 0.088 0.000 0.967 147 F CB 1.694 40.787 39.000 0.155 0.000 1.218 147 F HN 0.380 nan 8.300 nan 0.000 0.480 148 A N 3.203 126.193 122.820 0.284 0.000 2.536 148 A HA 0.638 4.960 4.320 0.003 0.000 0.329 148 A C -0.819 176.856 177.584 0.152 0.000 1.321 148 A CA -0.377 51.775 52.037 0.191 0.000 0.804 148 A CB -0.368 18.716 19.000 0.140 0.000 1.126 148 A HN 0.714 nan 8.150 nan 0.000 0.480 149 I N 2.384 123.027 120.570 0.121 0.000 2.312 149 I HA 0.257 4.429 4.170 0.003 0.000 0.291 149 I C 1.490 177.621 176.117 0.024 0.000 1.031 149 I CA 0.056 61.383 61.300 0.046 0.000 1.293 149 I CB 1.777 39.755 38.000 -0.038 0.000 1.403 149 I HN 0.664 nan 8.210 nan 0.000 0.484 150 G N 3.808 112.623 108.800 0.025 0.000 2.492 150 G HA2 0.057 4.019 3.960 0.003 0.000 0.214 150 G HA3 0.057 4.019 3.960 0.003 0.000 0.214 150 G C 0.452 175.350 174.900 -0.003 0.000 1.147 150 G CA 0.244 45.354 45.100 0.016 0.000 0.809 150 G HN 0.527 nan 8.290 nan 0.000 0.533 151 S N -0.904 114.787 115.700 -0.014 0.000 2.533 151 S HA 0.547 5.019 4.470 0.003 0.000 0.271 151 S C -0.948 173.630 174.600 -0.037 0.000 1.143 151 S CA -0.623 57.562 58.200 -0.024 0.000 0.891 151 S CB 1.813 65.001 63.200 -0.021 0.000 1.105 151 S HN 0.148 nan 8.310 nan 0.000 0.468 152 L N 3.099 124.297 121.223 -0.043 0.000 2.325 152 L HA 0.674 5.016 4.340 0.003 0.000 0.279 152 L C -0.897 175.953 176.870 -0.034 0.000 1.054 152 L CA -0.637 54.175 54.840 -0.046 0.000 0.804 152 L CB 0.675 42.702 42.059 -0.055 0.000 1.200 152 L HN 0.433 nan 8.230 nan 0.000 0.436 153 L N 0.851 122.056 121.223 -0.030 0.000 2.393 153 L HA 0.491 4.832 4.340 0.003 0.000 0.260 153 L C -0.834 176.023 176.870 -0.022 0.000 1.002 153 L CA -1.042 53.782 54.840 -0.026 0.000 0.818 153 L CB 2.115 44.157 42.059 -0.030 0.000 1.369 153 L HN 0.571 nan 8.230 nan 0.000 0.412 154 D N 0.369 120.758 120.400 -0.020 0.000 2.511 154 D HA 0.229 4.871 4.640 0.003 0.000 0.276 154 D C 1.284 177.575 176.300 -0.016 0.000 1.220 154 D CA -0.085 53.906 54.000 -0.016 0.000 1.077 154 D CB 0.533 41.325 40.800 -0.014 0.000 1.126 154 D HN 0.553 nan 8.370 nan 0.000 0.583 155 G N -1.778 107.015 108.800 -0.013 0.000 2.469 155 G HA2 -0.312 3.650 3.960 0.003 0.000 0.220 155 G HA3 -0.312 3.650 3.960 0.003 0.000 0.220 155 G C 1.310 176.200 174.900 -0.016 0.000 1.136 155 G CA 1.110 46.202 45.100 -0.012 0.000 0.759 155 G HN 0.841 nan 8.290 nan 0.000 0.562 156 N N 0.531 119.221 118.700 -0.017 0.000 2.346 156 N HA 0.401 5.143 4.740 0.003 0.000 0.225 156 N C 1.666 177.162 175.510 -0.024 0.000 1.144 156 N CA 0.811 53.850 53.050 -0.019 0.000 0.837 156 N CB -0.611 37.866 38.487 -0.017 0.000 1.069 156 N HN 1.081 nan 8.380 nan 0.000 0.487 157 G N 0.214 108.998 108.800 -0.026 0.000 2.380 157 G HA2 -0.392 3.570 3.960 0.003 0.000 0.298 157 G HA3 -0.392 3.570 3.960 0.003 0.000 0.298 157 G C 0.972 175.855 174.900 -0.029 0.000 0.989 157 G CA 1.226 46.307 45.100 -0.032 0.000 0.836 157 G HN 0.862 nan 8.290 nan 0.000 0.511 158 K N 0.104 120.490 120.400 -0.023 0.000 1.974 158 K HA 0.025 4.347 4.320 0.003 0.000 0.226 158 K C 0.943 177.530 176.600 -0.021 0.000 1.039 158 K CA 1.789 58.064 56.287 -0.021 0.000 1.022 158 K CB -0.041 32.449 32.500 -0.017 0.000 0.746 158 K HN 0.684 nan 8.250 nan 0.000 0.445 159 K N -0.484 119.904 120.400 -0.020 0.000 3.050 159 K HA 0.082 4.404 4.320 0.003 0.000 0.385 159 K C -2.112 174.477 176.600 -0.018 0.000 1.321 159 K CA 0.169 56.444 56.287 -0.020 0.000 1.048 159 K CB -0.755 31.733 32.500 -0.019 0.000 1.279 159 K HN 0.211 nan 8.250 nan 0.000 0.441 160 I N 4.373 124.931 120.570 -0.020 0.000 2.321 160 I HA 0.549 4.720 4.170 0.003 0.000 0.291 160 I C 0.714 176.820 176.117 -0.018 0.000 0.998 160 I CA -0.776 60.513 61.300 -0.018 0.000 1.227 160 I CB 1.700 39.688 38.000 -0.020 0.000 1.368 160 I HN 0.828 nan 8.210 nan 0.000 0.466 161 A N 4.685 127.497 122.820 -0.013 0.000 2.531 161 A HA 0.402 4.724 4.320 0.003 0.000 0.236 161 A C 0.215 177.792 177.584 -0.012 0.000 1.062 161 A CA 0.516 52.547 52.037 -0.011 0.000 0.760 161 A CB 0.218 19.214 19.000 -0.007 0.000 0.995 161 A HN 0.676 nan 8.150 nan 0.000 0.501 162 T N 0.770 115.317 114.554 -0.011 0.000 2.916 162 T HA 0.492 4.844 4.350 0.003 0.000 0.305 162 T C -0.873 173.824 174.700 -0.005 0.000 1.119 162 T CA -0.312 61.780 62.100 -0.012 0.000 1.008 162 T CB 0.985 69.840 68.868 -0.022 0.000 1.129 162 T HN 0.883 nan 8.240 nan 0.000 0.480 163 D N 1.402 121.802 120.400 -0.001 0.000 2.354 163 D HA 0.338 4.980 4.640 0.003 0.000 0.247 163 D C 1.467 177.772 176.300 0.009 0.000 1.138 163 D CA 0.054 54.057 54.000 0.005 0.000 0.958 163 D CB 0.127 40.931 40.800 0.008 0.000 1.144 163 D HN 0.533 nan 8.370 nan 0.000 0.458 164 N N 0.509 119.217 118.700 0.013 0.000 2.037 164 N HA -0.167 4.575 4.740 0.003 0.000 0.196 164 N C 2.007 177.532 175.510 0.024 0.000 1.034 164 N CA 2.109 55.169 53.050 0.017 0.000 0.861 164 N CB -1.638 36.859 38.487 0.018 0.000 1.039 164 N HN 0.634 nan 8.380 nan 0.000 0.427 165 G N -1.081 107.735 108.800 0.026 0.000 2.432 165 G HA2 -0.092 3.870 3.960 0.003 0.000 0.219 165 G HA3 -0.092 3.870 3.960 0.003 0.000 0.219 165 G C 1.789 176.711 174.900 0.038 0.000 1.135 165 G CA 1.829 46.949 45.100 0.035 0.000 0.767 165 G HN 0.544 nan 8.290 nan 0.000 0.550 166 T N 0.868 115.437 114.554 0.025 0.000 2.770 166 T HA -0.065 4.286 4.350 0.003 0.000 0.263 166 T C 2.705 177.409 174.700 0.005 0.000 1.039 166 T CA 1.633 63.742 62.100 0.015 0.000 1.142 166 T CB -0.477 68.390 68.868 -0.001 0.000 0.868 166 T HN 0.276 nan 8.240 nan 0.000 0.435 167 T N 2.492 117.050 114.554 0.007 0.000 2.624 167 T HA -0.180 4.172 4.350 0.003 0.000 0.268 167 T C 2.149 176.866 174.700 0.028 0.000 1.041 167 T CA 1.174 63.279 62.100 0.008 0.000 1.159 167 T CB -0.316 68.559 68.868 0.013 0.000 0.863 167 T HN 0.255 nan 8.240 nan 0.000 0.434 168 Q N 0.837 120.663 119.800 0.043 0.000 2.050 168 Q HA -0.015 4.327 4.340 0.003 0.000 0.202 168 Q C 2.337 178.391 176.000 0.089 0.000 0.980 168 Q CA 1.443 57.285 55.803 0.065 0.000 0.840 168 Q CB -0.484 28.293 28.738 0.065 0.000 0.898 168 Q HN 0.495 nan 8.270 nan 0.000 0.424 169 K N 0.139 120.594 120.400 0.091 0.000 2.103 169 K HA -0.151 4.171 4.320 0.003 0.000 0.207 169 K C 1.915 178.613 176.600 0.163 0.000 1.048 169 K CA 0.749 57.118 56.287 0.138 0.000 0.930 169 K CB -0.080 32.504 32.500 0.141 0.000 0.716 169 K HN 0.014 nan 8.250 nan 0.000 0.444 170 L N 1.001 122.257 121.223 0.056 0.000 2.191 170 L HA -0.108 4.234 4.340 0.003 0.000 0.212 170 L C 1.795 178.721 176.870 0.094 0.000 1.103 170 L CA 1.465 56.292 54.840 -0.022 0.000 0.769 170 L CB -0.535 41.460 42.059 -0.107 0.000 0.908 170 L HN 0.266 nan 8.230 nan 0.000 0.438 171 L N -1.969 119.320 121.223 0.110 0.000 2.376 171 L HA -0.079 4.263 4.340 0.003 0.000 0.219 171 L C 1.127 178.108 176.870 0.185 0.000 1.133 171 L CA 0.579 55.498 54.840 0.133 0.000 0.816 171 L CB -0.088 42.038 42.059 0.112 0.000 0.933 171 L HN 0.235 nan 8.230 nan 0.000 0.449 172 M N -0.515 119.214 119.600 0.214 0.000 2.542 172 M HA 0.224 4.705 4.480 0.003 0.000 0.273 172 M C -1.300 175.166 176.300 0.277 0.000 1.296 172 M CA -0.488 54.952 55.300 0.234 0.000 0.631 172 M CB 1.065 33.782 32.600 0.194 0.000 1.747 172 M HN -0.176 nan 8.290 nan 0.000 0.378 173 F N 4.494 124.516 119.950 0.120 0.000 2.423 173 F HA 0.414 4.943 4.527 0.004 0.000 0.356 173 F C -0.091 175.752 175.800 0.071 0.000 1.170 173 F CA -0.477 57.596 58.000 0.122 0.000 1.163 173 F CB 0.421 39.541 39.000 0.201 0.000 1.318 173 F HN 0.354 nan 8.300 nan 0.000 0.569 174 M N 6.528 126.054 119.600 -0.123 0.000 2.241 174 M HA 0.233 4.715 4.480 0.003 0.000 0.335 174 M C -2.135 173.963 176.300 -0.336 0.000 1.122 174 M CA -2.258 52.926 55.300 -0.194 0.000 1.164 174 M CB -0.120 32.404 32.600 -0.128 0.000 1.459 174 M HN 0.240 nan 8.290 nan 0.000 0.461 175 P HA 0.062 nan 4.420 nan 0.000 0.260 175 P C 0.852 178.028 177.300 -0.206 0.000 1.172 175 P CA 1.271 64.233 63.100 -0.231 0.000 0.760 175 P CB 0.239 31.826 31.700 -0.189 0.000 0.773 176 G N 2.347 111.026 108.800 -0.201 0.000 2.253 176 G HA2 -0.217 3.745 3.960 0.003 0.000 0.251 176 G HA3 -0.217 3.745 3.960 0.003 0.000 0.251 176 G C 0.107 174.904 174.900 -0.172 0.000 0.998 176 G CA -0.193 44.819 45.100 -0.148 0.000 0.621 176 G HN 0.484 nan 8.290 nan 0.000 0.524 177 D N 1.737 121.954 120.400 -0.305 0.000 2.399 177 D HA 0.505 5.147 4.640 0.003 0.000 0.241 177 D C 0.762 176.957 176.300 -0.175 0.000 1.133 177 D CA 0.864 54.705 54.000 -0.266 0.000 0.890 177 D CB 0.784 41.355 40.800 -0.382 0.000 1.201 177 D HN 0.820 nan 8.370 nan 0.000 0.432 178 E N -0.830 119.429 120.200 0.098 0.000 2.340 178 E HA 0.660 5.012 4.350 0.003 0.000 0.273 178 E C -1.622 175.145 176.600 0.278 0.000 0.891 178 E CA -1.067 55.476 56.400 0.237 0.000 0.757 178 E CB 2.128 31.901 29.700 0.121 0.000 1.231 178 E HN 0.143 nan 8.360 nan 0.000 0.439 179 V N 1.839 121.913 119.914 0.266 0.000 2.888 179 V HA 0.236 4.358 4.120 0.003 0.000 0.309 179 V C -1.077 175.063 176.094 0.076 0.000 1.114 179 V CA -0.604 61.781 62.300 0.142 0.000 0.940 179 V CB 2.010 33.891 31.823 0.097 0.000 1.021 179 V HN 0.891 nan 8.190 nan 0.000 0.426 180 Q N 3.674 123.504 119.800 0.051 0.000 2.337 180 Q HA 0.553 4.895 4.340 0.003 0.000 0.270 180 Q C -0.815 175.192 176.000 0.011 0.000 1.002 180 Q CA -0.002 55.820 55.803 0.032 0.000 0.888 180 Q CB 1.438 30.192 28.738 0.027 0.000 1.222 180 Q HN 0.972 nan 8.270 nan 0.000 0.400 181 V N 0.459 120.376 119.914 0.006 0.000 3.078 181 V HA 0.541 4.663 4.120 0.003 0.000 0.311 181 V C -0.845 175.248 176.094 -0.003 0.000 1.138 181 V CA -1.314 60.980 62.300 -0.009 0.000 1.007 181 V CB 1.682 33.489 31.823 -0.026 0.000 1.045 181 V HN 0.871 nan 8.190 nan 0.000 0.432 182 K N 1.320 121.716 120.400 -0.007 0.000 2.436 182 K HA 0.292 4.614 4.320 0.003 0.000 0.275 182 K C 1.356 177.955 176.600 -0.002 0.000 0.999 182 K CA 0.717 57.002 56.287 -0.004 0.000 0.980 182 K CB 0.905 33.401 32.500 -0.006 0.000 0.919 182 K HN 1.160 nan 8.250 nan 0.000 0.484 183 G N 3.073 111.874 108.800 0.001 0.000 2.615 183 G HA2 -0.237 3.725 3.960 0.003 0.000 0.213 183 G HA3 -0.237 3.725 3.960 0.003 0.000 0.213 183 G C 1.072 175.972 174.900 0.000 0.000 1.135 183 G CA 0.382 45.483 45.100 0.003 0.000 0.772 183 G HN 0.713 nan 8.290 nan 0.000 0.542 184 N N -0.191 118.507 118.700 -0.003 0.000 2.409 184 N HA -0.040 4.702 4.740 0.003 0.000 0.179 184 N C 0.900 176.406 175.510 -0.008 0.000 1.032 184 N CA -0.054 52.992 53.050 -0.005 0.000 0.898 184 N CB 0.037 38.519 38.487 -0.007 0.000 0.971 184 N HN 0.068 nan 8.380 nan 0.000 0.441 185 V N 1.472 121.380 119.914 -0.009 0.000 2.585 185 V HA 0.019 4.141 4.120 0.003 0.000 0.296 185 V C 1.407 177.496 176.094 -0.008 0.000 1.035 185 V CA 0.238 62.530 62.300 -0.013 0.000 1.084 185 V CB 1.319 33.130 31.823 -0.020 0.000 0.953 185 V HN 0.220 nan 8.190 nan 0.000 0.483 186 V N 1.535 121.444 119.914 -0.009 0.000 3.408 186 V HA 0.470 4.592 4.120 0.003 0.000 0.263 186 V C 0.396 176.490 176.094 0.000 0.000 1.503 186 V CA 0.167 62.465 62.300 -0.003 0.000 1.046 186 V CB 0.092 31.914 31.823 -0.003 0.000 0.851 186 V HN 0.733 nan 8.190 nan 0.000 0.435 187 K N 0.895 121.291 120.400 -0.006 0.000 2.482 187 K HA 0.788 5.110 4.320 0.003 0.000 0.257 187 K C -1.321 175.274 176.600 -0.009 0.000 0.969 187 K CA -0.453 55.834 56.287 0.001 0.000 0.842 187 K CB 3.123 35.617 32.500 -0.009 0.000 1.359 187 K HN 0.265 nan 8.250 nan 0.000 0.441 188 V N -1.920 118.000 119.914 0.009 0.000 2.769 188 V HA 0.495 4.617 4.120 0.003 0.000 0.312 188 V C -1.109 174.998 176.094 0.023 0.000 1.061 188 V CA -0.775 61.522 62.300 -0.005 0.000 0.931 188 V CB 1.896 33.695 31.823 -0.040 0.000 1.010 188 V HN 0.687 nan 8.190 nan 0.000 0.433 189 D N 2.351 122.753 120.400 0.003 0.000 2.396 189 D HA 0.558 5.199 4.640 0.003 0.000 0.225 189 D C -0.511 175.818 176.300 0.049 0.000 1.121 189 D CA 0.624 54.627 54.000 0.006 0.000 0.853 189 D CB 1.302 42.092 40.800 -0.017 0.000 1.043 189 D HN 0.839 nan 8.370 nan 0.000 0.500 190 S N 3.291 119.062 115.700 0.118 0.000 2.532 190 S HA 0.419 4.891 4.470 0.003 0.000 0.299 190 S C -0.895 173.811 174.600 0.177 0.000 1.105 190 S CA -0.845 57.447 58.200 0.153 0.000 1.018 190 S CB 0.530 63.826 63.200 0.159 0.000 1.021 190 S HN 0.316 nan 8.310 nan 0.000 0.483 191 L N 6.198 127.505 121.223 0.140 0.000 2.562 191 L HA 0.171 4.513 4.340 0.003 0.000 0.271 191 L C 1.158 178.114 176.870 0.143 0.000 1.167 191 L CA 0.580 55.494 54.840 0.123 0.000 0.917 191 L CB -0.605 41.512 42.059 0.096 0.000 1.187 191 L HN 0.769 nan 8.230 nan 0.000 0.482 192 N N 1.600 120.391 118.700 0.152 0.000 2.322 192 N HA 0.024 4.765 4.740 0.003 0.000 0.270 192 N C -0.003 175.577 175.510 0.116 0.000 1.286 192 N CA -0.842 52.298 53.050 0.150 0.000 0.948 192 N CB 0.654 39.245 38.487 0.173 0.000 1.164 192 N HN 0.419 nan 8.380 nan 0.000 0.551 193 D N -1.230 119.245 120.400 0.126 0.000 2.309 193 D HA -0.104 4.538 4.640 0.003 0.000 0.212 193 D C 0.434 176.811 176.300 0.130 0.000 0.968 193 D CA 1.194 55.257 54.000 0.104 0.000 0.882 193 D CB -0.177 40.700 40.800 0.128 0.000 0.918 193 D HN 0.496 nan 8.370 nan 0.000 0.503 194 Y N -0.553 119.745 120.300 -0.002 0.000 2.485 194 Y HA 0.311 4.863 4.550 0.003 0.000 0.260 194 Y C 1.611 177.509 175.900 -0.002 0.000 1.173 194 Y CA 0.038 58.136 58.100 -0.004 0.000 1.252 194 Y CB 0.622 39.083 38.460 0.001 0.000 1.123 194 Y HN -0.030 nan 8.280 nan 0.000 0.524 195 G N 0.958 109.828 108.800 0.117 0.000 2.182 195 G HA2 -0.268 3.694 3.960 0.003 0.000 0.248 195 G HA3 -0.268 3.694 3.960 0.003 0.000 0.248 195 G C -0.221 174.726 174.900 0.079 0.000 1.042 195 G CA -0.041 45.102 45.100 0.072 0.000 0.775 195 G HN 0.404 nan 8.290 nan 0.000 0.501 196 E N -0.635 119.623 120.200 0.097 0.000 2.183 196 E HA 0.561 4.913 4.350 0.003 0.000 0.271 196 E C 0.307 176.942 176.600 0.060 0.000 0.919 196 E CA -0.939 55.500 56.400 0.066 0.000 0.781 196 E CB 1.677 31.410 29.700 0.056 0.000 1.140 196 E HN 0.234 nan 8.360 nan 0.000 0.402 197 L N 3.675 124.917 121.223 0.031 0.000 2.385 197 L HA 0.083 4.424 4.340 0.003 0.000 0.281 197 L C 0.103 176.957 176.870 -0.026 0.000 1.106 197 L CA 0.283 55.136 54.840 0.021 0.000 0.856 197 L CB 0.050 42.112 42.059 0.004 0.000 1.186 197 L HN 0.384 nan 8.230 nan 0.000 0.453 198 Q N 2.295 122.083 119.800 -0.019 0.000 2.309 198 Q HA 0.404 4.746 4.340 0.003 0.000 0.264 198 Q C -0.610 175.175 176.000 -0.358 0.000 1.008 198 Q CA -0.767 54.897 55.803 -0.232 0.000 0.853 198 Q CB 2.412 30.977 28.738 -0.289 0.000 1.314 198 Q HN 0.449 nan 8.270 nan 0.000 0.448 199 T N 1.820 116.075 114.554 -0.499 0.000 2.817 199 T HA 0.391 4.743 4.350 0.003 0.000 0.293 199 T C -1.092 173.228 174.700 -0.633 0.000 0.964 199 T CA -0.169 61.697 62.100 -0.391 0.000 1.085 199 T CB 0.246 68.964 68.868 -0.250 0.000 0.921 199 T HN 0.332 nan 8.240 nan 0.000 0.502 200 W N 0.988 122.241 121.300 -0.078 0.000 2.936 200 W HA 0.428 5.089 4.660 0.002 0.000 0.338 200 W C -0.125 176.348 176.519 -0.076 0.000 1.121 200 W CA -0.928 56.368 57.345 -0.081 0.000 1.209 200 W CB 1.118 30.512 29.460 -0.111 0.000 1.420 200 W HN 0.353 nan 8.180 nan 0.000 0.516 201 T N 4.120 118.782 114.554 0.178 0.000 2.817 201 T HA 0.482 4.834 4.350 0.003 0.000 0.293 201 T C 0.198 174.945 174.700 0.078 0.000 0.964 201 T CA -0.465 61.687 62.100 0.087 0.000 1.085 201 T CB 0.176 69.078 68.868 0.056 0.000 0.921 201 T HN 0.385 nan 8.240 nan 0.000 0.502 202 I N 0.732 121.325 120.570 0.039 0.000 3.501 202 I HA 0.637 4.808 4.170 0.003 0.000 0.297 202 I C 0.774 176.902 176.117 0.018 0.000 1.199 202 I CA -0.975 60.334 61.300 0.015 0.000 0.987 202 I CB 0.621 38.619 38.000 -0.004 0.000 1.365 202 I HN 0.562 nan 8.210 nan 0.000 0.574 203 N N 0.358 119.068 118.700 0.017 0.000 2.782 203 N HA -0.194 4.547 4.740 0.003 0.000 0.251 203 N C -0.761 174.762 175.510 0.021 0.000 1.101 203 N CA 0.949 54.012 53.050 0.023 0.000 0.764 203 N CB -1.228 37.272 38.487 0.022 0.000 1.122 203 N HN 0.720 nan 8.380 nan 0.000 0.561 204 K N 0.692 121.103 120.400 0.019 0.000 2.350 204 K HA 0.466 4.788 4.320 0.003 0.000 0.279 204 K C 0.695 177.306 176.600 0.018 0.000 1.027 204 K CA 0.918 57.216 56.287 0.019 0.000 0.969 204 K CB 0.581 33.093 32.500 0.019 0.000 0.954 204 K HN 0.357 nan 8.250 nan 0.000 0.474 205 K N 0.000 120.410 120.400 0.017 0.000 2.780 205 K HA 0.000 4.322 4.320 0.003 0.000 0.191 205 K CA 0.000 56.297 56.287 0.017 0.000 0.838 205 K CB 0.000 32.510 32.500 0.017 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543