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 1yum_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKRIGLFGGT FDPVHIGHMR SAVEMAEQFA LDELRLLPNA RPPHRETPQV DATA SEQUENCE SAAQRLAMVE RAVAGVERLT VDPRELQRDK PSYTIDTLES VRAELAADDQ DATA SEQUENCE LFMLIGWDAF CGLPTWHRWE ALLDHCHIVV LQRPDADSEP PESLRDLLAA DATA SEQUENCE RSVADPQALK GPGGQITFVW QTPLAVSATQ IRALLGAGRS VRFLVPDAVL DATA SEQUENCE NYIEAHHLYR AP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.941 174.900 0.068 0.000 0.946 2 G CA 0.000 45.132 45.100 0.053 0.000 0.502 3 K N -0.047 120.396 120.400 0.072 0.000 2.098 3 K HA 0.559 4.879 4.320 0.000 0.000 0.258 3 K C -0.322 176.360 176.600 0.137 0.000 0.973 3 K CA -0.699 55.642 56.287 0.090 0.000 0.898 3 K CB 1.962 34.507 32.500 0.074 0.000 1.057 3 K HN 0.332 nan 8.250 nan 0.000 0.447 4 R N 1.932 122.536 120.500 0.175 0.000 2.198 4 R HA 0.347 4.687 4.340 0.000 0.000 0.339 4 R C -0.447 176.015 176.300 0.269 0.000 1.020 4 R CA -0.166 56.118 56.100 0.307 0.000 0.864 4 R CB 0.351 30.837 30.300 0.310 0.000 1.105 4 R HN 0.440 nan 8.270 nan 0.000 0.463 5 I N 1.894 122.642 120.570 0.296 0.000 2.378 5 I HA 0.392 4.562 4.170 0.000 0.000 0.291 5 I C 0.670 176.956 176.117 0.282 0.000 0.992 5 I CA -0.715 60.712 61.300 0.211 0.000 1.154 5 I CB 2.120 40.194 38.000 0.124 0.000 1.315 5 I HN 0.608 nan 8.210 nan 0.000 0.448 6 G N 5.817 114.735 108.800 0.197 0.000 2.400 6 G HA2 0.657 4.617 3.960 0.000 0.000 0.333 6 G HA3 0.657 4.617 3.960 0.000 0.000 0.333 6 G C -1.490 173.493 174.900 0.139 0.000 1.143 6 G CA -0.408 44.795 45.100 0.173 0.000 0.914 6 G HN 0.353 nan 8.290 nan 0.000 0.480 7 L N 1.626 122.938 121.223 0.148 0.000 2.349 7 L HA 0.698 5.038 4.340 0.000 0.000 0.278 7 L C -1.621 175.401 176.870 0.253 0.000 0.996 7 L CA -1.013 53.925 54.840 0.163 0.000 0.825 7 L CB 1.597 43.735 42.059 0.132 0.000 1.243 7 L HN 0.391 nan 8.230 nan 0.000 0.412 8 F N 4.498 124.495 119.950 0.078 0.000 2.500 8 F HA 0.765 5.292 4.527 0.000 0.000 0.349 8 F C 0.233 176.133 175.800 0.167 0.000 1.127 8 F CA -1.204 56.860 58.000 0.107 0.000 0.998 8 F CB 1.165 40.229 39.000 0.107 0.000 1.237 8 F HN 0.484 nan 8.300 nan 0.000 0.439 9 G N 1.970 110.844 108.800 0.123 0.000 2.451 9 G HA2 0.649 4.609 3.960 0.000 0.000 0.303 9 G HA3 0.649 4.609 3.960 0.000 0.000 0.303 9 G C -0.315 174.305 174.900 -0.467 0.000 1.166 9 G CA -0.142 44.904 45.100 -0.090 0.000 0.884 9 G HN 1.317 nan 8.290 nan 0.000 0.514 10 G N -1.251 107.179 108.800 -0.617 0.000 2.336 10 G HA2 0.357 4.317 3.960 0.000 0.000 0.300 10 G HA3 0.357 4.317 3.960 0.000 0.000 0.300 10 G C 0.321 174.577 174.900 -1.074 0.000 1.375 10 G CA 0.390 44.881 45.100 -1.015 0.000 0.885 10 G HN 0.617 nan 8.290 nan 0.000 0.599 11 T N -0.159 113.877 114.554 -0.863 0.000 2.894 11 T HA 0.213 4.563 4.350 0.000 0.000 0.258 11 T C 0.849 175.322 174.700 -0.378 0.000 1.043 11 T CA 1.425 63.239 62.100 -0.476 0.000 1.141 11 T CB -0.433 68.267 68.868 -0.280 0.000 0.873 11 T HN 1.058 nan 8.240 nan 0.000 0.449 12 F N 1.645 121.419 119.950 -0.294 0.000 2.685 12 F HA -0.145 4.382 4.527 0.000 0.000 0.336 12 F C -0.064 175.690 175.800 -0.077 0.000 1.061 12 F CA -0.273 57.557 58.000 -0.284 0.000 1.118 12 F CB -1.444 37.354 39.000 -0.336 0.000 1.436 12 F HN 0.148 nan 8.300 nan 0.000 0.816 13 D N 2.093 122.570 120.400 0.128 0.000 2.749 13 D HA 0.289 4.929 4.640 0.000 0.000 0.338 13 D C -2.428 173.955 176.300 0.137 0.000 1.236 13 D CA -1.669 52.443 54.000 0.187 0.000 0.845 13 D CB 0.985 41.859 40.800 0.123 0.000 1.080 13 D HN 0.099 nan 8.370 nan 0.000 0.497 14 P HA 0.198 nan 4.420 nan 0.000 0.283 14 P C 0.024 177.457 177.300 0.222 0.000 1.278 14 P CA -0.715 62.508 63.100 0.205 0.000 0.834 14 P CB 1.577 33.392 31.700 0.192 0.000 1.150 15 V N 2.478 122.497 119.914 0.176 0.000 2.788 15 V HA 0.092 4.212 4.120 0.000 0.000 0.307 15 V C -0.069 176.151 176.094 0.210 0.000 1.069 15 V CA 1.084 63.482 62.300 0.164 0.000 1.173 15 V CB -1.023 30.718 31.823 -0.137 0.000 0.925 15 V HN 0.951 nan 8.190 nan 0.000 0.492 16 H N 3.240 122.527 119.070 0.362 0.000 2.947 16 H HA 0.449 5.005 4.556 0.000 0.000 0.290 16 H C 0.621 175.995 175.328 0.077 0.000 1.430 16 H CA -0.358 55.757 56.048 0.111 0.000 1.189 16 H CB 0.434 30.201 29.762 0.009 0.000 1.875 16 H HN 0.448 nan 8.280 nan 0.000 0.568 17 I N -1.940 118.810 120.570 0.301 0.000 2.454 17 I HA 0.072 4.242 4.170 0.000 0.000 0.254 17 I C 1.901 178.154 176.117 0.227 0.000 1.156 17 I CA 1.573 62.993 61.300 0.201 0.000 1.433 17 I CB -0.643 37.430 38.000 0.122 0.000 1.082 17 I HN 0.656 nan 8.210 nan 0.000 0.432 18 G N 0.764 109.781 108.800 0.361 0.000 2.404 18 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 18 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 18 G C 1.317 176.360 174.900 0.238 0.000 1.174 18 G CA 1.083 46.321 45.100 0.229 0.000 0.780 18 G HN 0.540 nan 8.290 nan 0.000 0.537 19 H N -0.566 118.664 119.070 0.266 0.000 2.319 19 H HA -0.032 4.524 4.556 0.000 0.000 0.299 19 H C 2.728 178.222 175.328 0.277 0.000 1.092 19 H CA 1.412 57.611 56.048 0.251 0.000 1.302 19 H CB 0.017 29.811 29.762 0.054 0.000 1.373 19 H HN 0.166 nan 8.280 nan 0.000 0.497 20 M N 0.096 119.868 119.600 0.286 0.000 2.200 20 M HA -0.064 4.416 4.480 0.000 0.000 0.265 20 M C 2.273 178.658 176.300 0.141 0.000 1.066 20 M CA 1.110 56.518 55.300 0.181 0.000 1.127 20 M CB -0.522 32.146 32.600 0.113 0.000 1.379 20 M HN 0.109 nan 8.290 nan 0.000 0.420 21 R N 0.063 120.641 120.500 0.130 0.000 2.115 21 R HA -0.039 4.301 4.340 0.000 0.000 0.230 21 R C 2.354 178.688 176.300 0.057 0.000 1.111 21 R CA 1.828 57.975 56.100 0.079 0.000 0.976 21 R CB -0.679 29.659 30.300 0.064 0.000 0.870 21 R HN 0.293 nan 8.270 nan 0.000 0.445 22 S N -0.654 115.092 115.700 0.078 0.000 2.402 22 S HA -0.032 4.438 4.470 0.000 0.000 0.229 22 S C 1.868 176.416 174.600 -0.087 0.000 1.021 22 S CA 1.027 59.224 58.200 -0.005 0.000 0.974 22 S CB -0.311 62.907 63.200 0.031 0.000 0.800 22 S HN 0.503 nan 8.310 nan 0.000 0.484 23 A N 0.865 123.689 122.820 0.006 0.000 1.873 23 A HA 0.046 4.366 4.320 0.000 0.000 0.215 23 A C 2.325 179.900 177.584 -0.015 0.000 1.186 23 A CA 1.581 53.603 52.037 -0.026 0.000 0.616 23 A CB -1.144 17.939 19.000 0.139 0.000 0.823 23 A HN 0.421 nan 8.150 nan 0.000 0.442 24 V N 0.323 120.249 119.914 0.020 0.000 2.324 24 V HA -0.319 3.801 4.120 0.000 0.000 0.250 24 V C 2.488 178.585 176.094 0.005 0.000 1.060 24 V CA 2.484 64.795 62.300 0.017 0.000 1.042 24 V CB -0.774 31.065 31.823 0.026 0.000 0.650 24 V HN 0.633 nan 8.190 nan 0.000 0.450 25 E N -0.765 119.434 120.200 -0.003 0.000 2.072 25 E HA -0.238 4.112 4.350 0.000 0.000 0.191 25 E C 2.136 178.743 176.600 0.012 0.000 0.985 25 E CA 1.650 58.050 56.400 0.000 0.000 0.801 25 E CB -0.142 29.554 29.700 -0.007 0.000 0.750 25 E HN 0.646 nan 8.360 nan 0.000 0.452 26 M N 0.293 119.882 119.600 -0.018 0.000 2.288 26 M HA 0.015 4.495 4.480 0.000 0.000 0.266 26 M C 2.098 178.433 176.300 0.059 0.000 1.072 26 M CA 1.441 56.759 55.300 0.029 0.000 1.132 26 M CB 0.148 32.672 32.600 -0.128 0.000 1.386 26 M HN 0.022 nan 8.290 nan 0.000 0.432 27 A N -0.067 122.754 122.820 0.003 0.000 2.015 27 A HA -0.152 4.168 4.320 0.000 0.000 0.219 27 A C 1.978 179.574 177.584 0.020 0.000 1.163 27 A CA 1.838 53.881 52.037 0.009 0.000 0.646 27 A CB -0.717 18.287 19.000 0.006 0.000 0.806 27 A HN 0.715 nan 8.150 nan 0.000 0.448 28 E N -0.887 119.324 120.200 0.018 0.000 2.051 28 E HA -0.186 4.164 4.350 0.000 0.000 0.189 28 E C 2.221 178.808 176.600 -0.021 0.000 0.979 28 E CA 1.003 57.403 56.400 0.000 0.000 0.803 28 E CB -0.114 29.584 29.700 -0.002 0.000 0.761 28 E HN 0.765 nan 8.360 nan 0.000 0.451 29 Q N -0.493 119.304 119.800 -0.005 0.000 2.124 29 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 29 Q C 0.840 176.657 176.000 -0.304 0.000 0.977 29 Q CA 1.386 57.118 55.803 -0.119 0.000 0.850 29 Q CB 0.028 28.724 28.738 -0.070 0.000 0.901 29 Q HN 0.219 nan 8.270 nan 0.000 0.429 30 F N -0.313 119.522 119.950 -0.192 0.000 2.641 30 F HA 0.440 4.967 4.527 0.000 0.000 0.302 30 F C 0.768 176.421 175.800 -0.246 0.000 1.098 30 F CA 0.114 57.933 58.000 -0.302 0.000 1.318 30 F CB 0.313 38.986 39.000 -0.545 0.000 1.035 30 F HN 0.103 nan 8.300 nan 0.000 0.551 31 A N 0.838 123.634 122.820 -0.039 0.000 2.596 31 A HA -0.256 4.064 4.320 0.000 0.000 0.300 31 A C 0.450 178.032 177.584 -0.003 0.000 1.495 31 A CA 0.255 52.278 52.037 -0.024 0.000 0.769 31 A CB -2.406 16.576 19.000 -0.031 0.000 1.047 31 A HN 0.397 nan 8.150 nan 0.000 0.436 32 L N -0.257 120.965 121.223 -0.002 0.000 2.461 32 L HA 0.084 4.424 4.340 0.000 0.000 0.272 32 L C 1.532 178.426 176.870 0.040 0.000 1.197 32 L CA -0.065 54.786 54.840 0.019 0.000 0.836 32 L CB 0.226 42.291 42.059 0.012 0.000 1.105 32 L HN 0.468 nan 8.230 nan 0.000 0.477 33 D N 0.952 121.389 120.400 0.063 0.000 2.123 33 D HA -0.067 4.573 4.640 0.000 0.000 0.200 33 D C 0.503 176.831 176.300 0.047 0.000 0.976 33 D CA 1.267 55.299 54.000 0.054 0.000 0.831 33 D CB 0.515 41.353 40.800 0.063 0.000 0.974 33 D HN 0.685 nan 8.370 nan 0.000 0.469 34 E N 0.006 120.241 120.200 0.058 0.000 2.372 34 E HA 0.348 4.698 4.350 0.000 0.000 0.279 34 E C -1.834 174.802 176.600 0.060 0.000 0.946 34 E CA -0.825 55.605 56.400 0.049 0.000 0.769 34 E CB 1.938 31.665 29.700 0.045 0.000 1.230 34 E HN -0.125 nan 8.360 nan 0.000 0.442 35 L N 2.661 123.915 121.223 0.051 0.000 2.313 35 L HA 0.526 4.866 4.340 0.000 0.000 0.283 35 L C -0.997 175.915 176.870 0.069 0.000 1.013 35 L CA -0.368 54.511 54.840 0.065 0.000 0.816 35 L CB 1.258 43.349 42.059 0.053 0.000 1.236 35 L HN 0.594 nan 8.230 nan 0.000 0.419 36 R N 4.796 125.347 120.500 0.085 0.000 2.255 36 R HA 0.502 4.842 4.340 0.000 0.000 0.326 36 R C -1.021 175.329 176.300 0.083 0.000 0.986 36 R CA -0.925 55.211 56.100 0.061 0.000 0.847 36 R CB 1.022 31.352 30.300 0.049 0.000 1.111 36 R HN 0.449 nan 8.270 nan 0.000 0.452 37 L N 3.728 124.961 121.223 0.017 0.000 2.455 37 L HA 0.103 4.443 4.340 0.000 0.000 0.272 37 L C -0.223 176.635 176.870 -0.020 0.000 1.174 37 L CA 0.306 55.114 54.840 -0.053 0.000 0.869 37 L CB 0.518 42.381 42.059 -0.327 0.000 1.130 37 L HN 0.470 nan 8.230 nan 0.000 0.474 38 L N 7.545 128.820 121.223 0.086 0.000 2.435 38 L HA 0.501 4.841 4.340 0.000 0.000 0.253 38 L C -2.225 174.720 176.870 0.124 0.000 1.087 38 L CA -1.552 53.335 54.840 0.077 0.000 0.950 38 L CB 0.752 42.849 42.059 0.062 0.000 1.304 38 L HN 0.374 nan 8.230 nan 0.000 0.453 39 P HA 0.070 nan 4.420 nan 0.000 0.267 39 P C -1.034 176.255 177.300 -0.019 0.000 1.205 39 P CA 0.150 63.329 63.100 0.132 0.000 0.765 39 P CB 0.612 32.355 31.700 0.073 0.000 0.828 40 N N 0.580 119.220 118.700 -0.100 0.000 2.492 40 N HA 0.470 5.210 4.740 0.000 0.000 0.289 40 N C -0.020 175.417 175.510 -0.123 0.000 1.133 40 N CA -0.791 52.181 53.050 -0.130 0.000 0.961 40 N CB 0.922 39.297 38.487 -0.187 0.000 1.186 40 N HN 0.411 nan 8.380 nan 0.000 0.493 41 A N 1.311 124.055 122.820 -0.126 0.000 2.332 41 A HA 0.573 4.893 4.320 0.000 0.000 0.258 41 A C 0.114 177.608 177.584 -0.150 0.000 1.087 41 A CA -0.130 51.831 52.037 -0.126 0.000 0.802 41 A CB 0.282 19.208 19.000 -0.124 0.000 1.042 41 A HN 0.902 nan 8.150 nan 0.000 0.489 42 R N 0.027 120.440 120.500 -0.145 0.000 2.716 42 R HA 0.557 4.897 4.340 0.000 0.000 0.271 42 R C -3.358 172.833 176.300 -0.182 0.000 1.028 42 R CA -1.863 54.134 56.100 -0.172 0.000 0.883 42 R CB 0.242 30.439 30.300 -0.172 0.000 1.250 42 R HN 0.348 nan 8.270 nan 0.000 0.465 43 P HA 0.085 nan 4.420 nan 0.000 0.264 43 P C -2.084 175.049 177.300 -0.279 0.000 1.183 43 P CA -1.006 61.922 63.100 -0.287 0.000 0.763 43 P CB 0.276 31.641 31.700 -0.559 0.000 0.807 44 P HA -0.213 nan 4.420 nan 0.000 0.217 44 P C 0.974 178.249 177.300 -0.042 0.000 1.151 44 P CA 1.719 64.785 63.100 -0.057 0.000 0.849 44 P CB -0.510 31.195 31.700 0.009 0.000 0.787 45 H N -3.283 115.771 119.070 -0.027 0.000 2.556 45 H HA 0.220 4.776 4.556 0.000 0.000 0.268 45 H C 1.332 176.649 175.328 -0.018 0.000 0.996 45 H CA 0.304 56.340 56.048 -0.020 0.000 1.157 45 H CB -0.290 29.461 29.762 -0.019 0.000 1.355 45 H HN -0.128 nan 8.280 nan 0.000 0.597 46 R N 1.039 121.359 120.500 -0.301 0.000 2.468 46 R HA 0.167 4.507 4.340 0.000 0.000 0.280 46 R C -0.259 175.984 176.300 -0.096 0.000 0.963 46 R CA -0.123 55.871 56.100 -0.178 0.000 1.083 46 R CB 0.258 30.366 30.300 -0.320 0.000 1.200 46 R HN 0.458 nan 8.270 nan 0.000 0.541 47 E N 1.009 121.163 120.200 -0.077 0.000 2.390 47 E HA 0.074 4.424 4.350 0.000 0.000 0.261 47 E C -0.168 176.434 176.600 0.003 0.000 1.076 47 E CA 0.137 56.516 56.400 -0.035 0.000 0.905 47 E CB 0.772 30.450 29.700 -0.038 0.000 0.984 47 E HN -0.155 nan 8.360 nan 0.000 0.427 48 T N 4.102 118.676 114.554 0.033 0.000 2.888 48 T HA 0.137 4.487 4.350 0.000 0.000 0.301 48 T C -2.221 172.492 174.700 0.022 0.000 1.001 48 T CA -0.945 61.196 62.100 0.068 0.000 1.147 48 T CB 0.251 69.229 68.868 0.184 0.000 0.931 48 T HN 0.146 nan 8.240 nan 0.000 0.541 49 P HA -0.002 nan 4.420 nan 0.000 0.264 49 P C 0.422 177.710 177.300 -0.021 0.000 1.183 49 P CA 0.220 63.325 63.100 0.009 0.000 0.763 49 P CB 0.243 31.957 31.700 0.023 0.000 0.807 50 Q N -0.528 119.251 119.800 -0.035 0.000 2.480 50 Q HA -0.174 4.166 4.340 0.000 0.000 0.265 50 Q C -1.108 174.820 176.000 -0.121 0.000 1.072 50 Q CA 0.623 56.392 55.803 -0.056 0.000 1.018 50 Q CB -1.181 27.534 28.738 -0.038 0.000 1.433 50 Q HN 0.284 nan 8.270 nan 0.000 0.513 51 V N 1.641 121.467 119.914 -0.146 0.000 2.419 51 V HA 0.308 4.428 4.120 0.000 0.000 0.287 51 V C 0.350 176.387 176.094 -0.096 0.000 1.017 51 V CA 0.033 62.215 62.300 -0.197 0.000 0.844 51 V CB 1.700 33.278 31.823 -0.408 0.000 1.011 51 V HN 0.350 nan 8.190 nan 0.000 0.429 52 S N 3.777 119.435 115.700 -0.069 0.000 2.645 52 S HA 0.634 5.104 4.470 0.000 0.000 0.266 52 S C 1.545 176.119 174.600 -0.044 0.000 1.258 52 S CA 0.072 58.244 58.200 -0.046 0.000 0.990 52 S CB 1.721 64.900 63.200 -0.035 0.000 0.967 52 S HN 1.055 nan 8.310 nan 0.000 0.556 53 A N 1.292 124.086 122.820 -0.043 0.000 1.917 53 A HA -0.003 4.317 4.320 0.000 0.000 0.219 53 A C 2.337 179.892 177.584 -0.048 0.000 1.182 53 A CA 2.109 54.119 52.037 -0.046 0.000 0.633 53 A CB -1.704 17.265 19.000 -0.052 0.000 0.819 53 A HN 1.366 nan 8.150 nan 0.000 0.448 54 A N -1.153 121.640 122.820 -0.044 0.000 2.015 54 A HA -0.116 4.204 4.320 0.000 0.000 0.219 54 A C 2.052 179.600 177.584 -0.061 0.000 1.163 54 A CA 1.476 53.485 52.037 -0.047 0.000 0.646 54 A CB -0.386 18.596 19.000 -0.032 0.000 0.806 54 A HN 0.690 nan 8.150 nan 0.000 0.448 55 Q N -0.797 118.973 119.800 -0.051 0.000 2.212 55 Q HA -0.009 4.331 4.340 0.000 0.000 0.199 55 Q C 2.212 178.143 176.000 -0.116 0.000 0.950 55 Q CA 0.689 56.457 55.803 -0.057 0.000 0.863 55 Q CB -0.084 28.656 28.738 0.003 0.000 0.944 55 Q HN 0.587 nan 8.270 nan 0.000 0.465 56 R N 0.478 120.938 120.500 -0.066 0.000 2.096 56 R HA -0.193 4.147 4.340 0.000 0.000 0.240 56 R C 2.305 178.541 176.300 -0.106 0.000 1.139 56 R CA 1.384 57.458 56.100 -0.043 0.000 0.952 56 R CB -0.543 29.759 30.300 0.003 0.000 0.854 56 R HN 0.188 nan 8.270 nan 0.000 0.436 57 L N 0.818 121.976 121.223 -0.109 0.000 2.012 57 L HA -0.150 4.190 4.340 0.000 0.000 0.210 57 L C 2.269 179.013 176.870 -0.210 0.000 1.073 57 L CA 2.153 56.913 54.840 -0.133 0.000 0.748 57 L CB -0.752 41.248 42.059 -0.098 0.000 0.891 57 L HN 0.153 nan 8.230 nan 0.000 0.431 58 A N -0.815 121.838 122.820 -0.278 0.000 1.933 58 A HA -0.238 4.082 4.320 0.000 0.000 0.218 58 A C 2.306 179.547 177.584 -0.572 0.000 1.175 58 A CA 2.178 53.961 52.037 -0.423 0.000 0.628 58 A CB -0.572 18.093 19.000 -0.559 0.000 0.814 58 A HN 0.573 nan 8.150 nan 0.000 0.444 59 M N -0.898 118.345 119.600 -0.595 0.000 2.099 59 M HA -0.126 4.355 4.480 0.000 0.000 0.262 59 M C 2.120 178.248 176.300 -0.286 0.000 1.067 59 M CA 1.382 56.410 55.300 -0.453 0.000 1.124 59 M CB -0.383 32.060 32.600 -0.262 0.000 1.353 59 M HN 0.266 nan 8.290 nan 0.000 0.410 60 V N 0.475 120.224 119.914 -0.276 0.000 2.407 60 V HA -0.256 3.864 4.120 0.000 0.000 0.248 60 V C 2.012 177.964 176.094 -0.236 0.000 1.055 60 V CA 1.820 63.936 62.300 -0.307 0.000 1.049 60 V CB -0.777 30.801 31.823 -0.409 0.000 0.662 60 V HN 0.488 nan 8.190 nan 0.000 0.455 61 E N -0.187 119.885 120.200 -0.212 0.000 2.085 61 E HA -0.229 4.121 4.350 0.000 0.000 0.194 61 E C 2.482 179.004 176.600 -0.129 0.000 0.994 61 E CA 1.064 57.371 56.400 -0.155 0.000 0.801 61 E CB -0.164 29.451 29.700 -0.142 0.000 0.743 61 E HN 0.414 nan 8.360 nan 0.000 0.453 62 R N 0.254 120.660 120.500 -0.157 0.000 2.120 62 R HA -0.050 4.290 4.340 0.000 0.000 0.234 62 R C 2.097 178.355 176.300 -0.071 0.000 1.123 62 R CA 1.125 57.167 56.100 -0.097 0.000 0.975 62 R CB -0.850 29.391 30.300 -0.099 0.000 0.866 62 R HN 0.171 nan 8.270 nan 0.000 0.446 63 A N 0.738 123.497 122.820 -0.101 0.000 1.969 63 A HA -0.079 4.241 4.320 0.000 0.000 0.218 63 A C 2.107 179.655 177.584 -0.061 0.000 1.169 63 A CA 1.638 53.629 52.037 -0.078 0.000 0.635 63 A CB -0.201 18.726 19.000 -0.122 0.000 0.810 63 A HN 0.212 nan 8.150 nan 0.000 0.445 64 V N -4.119 115.749 119.914 -0.076 0.000 3.643 64 V HA 0.606 4.726 4.120 0.000 0.000 0.280 64 V C 1.070 177.144 176.094 -0.034 0.000 1.351 64 V CA -0.017 62.251 62.300 -0.052 0.000 1.073 64 V CB -1.069 30.714 31.823 -0.067 0.000 0.863 64 V HN 0.582 nan 8.190 nan 0.000 0.436 65 A N 1.542 124.341 122.820 -0.036 0.000 2.573 65 A HA 0.417 4.737 4.320 0.000 0.000 0.250 65 A C 1.713 179.292 177.584 -0.008 0.000 1.049 65 A CA 0.963 52.988 52.037 -0.021 0.000 0.767 65 A CB -1.216 17.775 19.000 -0.016 0.000 0.965 65 A HN 2.111 nan 8.150 nan 0.000 0.514 66 G N 1.390 110.187 108.800 -0.004 0.000 2.168 66 G HA2 -0.153 3.807 3.960 0.000 0.000 0.257 66 G HA3 -0.153 3.807 3.960 0.000 0.000 0.257 66 G C 0.165 175.067 174.900 0.004 0.000 0.997 66 G CA 0.359 45.460 45.100 0.002 0.000 0.708 66 G HN 1.399 nan 8.290 nan 0.000 0.520 67 V N 1.609 121.523 119.914 0.001 0.000 2.532 67 V HA 0.533 4.653 4.120 0.000 0.000 0.295 67 V C 0.611 176.709 176.094 0.006 0.000 1.041 67 V CA -0.777 61.526 62.300 0.005 0.000 0.926 67 V CB 1.901 33.727 31.823 0.004 0.000 0.992 67 V HN 0.503 nan 8.190 nan 0.000 0.457 68 E N 5.702 125.908 120.200 0.010 0.000 2.338 68 E HA 0.267 4.617 4.350 0.000 0.000 0.272 68 E C 0.185 176.792 176.600 0.013 0.000 1.029 68 E CA -0.399 56.007 56.400 0.011 0.000 0.872 68 E CB 0.704 30.411 29.700 0.011 0.000 1.015 68 E HN 0.631 nan 8.360 nan 0.000 0.417 69 R N 0.532 121.040 120.500 0.014 0.000 3.892 69 R HA -0.150 4.190 4.340 0.000 0.000 0.441 69 R C -0.374 175.938 176.300 0.020 0.000 1.052 69 R CA 0.920 57.032 56.100 0.019 0.000 1.190 69 R CB -1.824 28.487 30.300 0.019 0.000 1.808 69 R HN 0.584 nan 8.270 nan 0.000 0.538 70 L N 0.760 121.991 121.223 0.013 0.000 2.365 70 L HA 0.604 4.944 4.340 0.000 0.000 0.273 70 L C 0.695 177.563 176.870 -0.003 0.000 1.000 70 L CA -0.532 54.314 54.840 0.010 0.000 0.819 70 L CB 2.160 44.222 42.059 0.004 0.000 1.284 70 L HN 0.141 nan 8.230 nan 0.000 0.418 71 T N -0.382 114.168 114.554 -0.006 0.000 2.696 71 T HA 0.756 5.106 4.350 0.000 0.000 0.291 71 T C -0.931 173.745 174.700 -0.040 0.000 1.095 71 T CA -0.691 61.397 62.100 -0.020 0.000 1.026 71 T CB 1.943 70.807 68.868 -0.007 0.000 1.390 71 T HN 0.170 nan 8.240 nan 0.000 0.513 72 V N 1.623 121.508 119.914 -0.049 0.000 2.487 72 V HA 0.593 4.713 4.120 0.000 0.000 0.298 72 V C -1.019 175.051 176.094 -0.040 0.000 1.028 72 V CA -0.780 61.480 62.300 -0.067 0.000 0.860 72 V CB 1.524 33.287 31.823 -0.100 0.000 0.991 72 V HN 1.023 nan 8.190 nan 0.000 0.427 73 D N 6.509 126.892 120.400 -0.028 0.000 2.349 73 D HA 0.413 5.053 4.640 0.000 0.000 0.232 73 D C -1.872 174.413 176.300 -0.025 0.000 1.071 73 D CA -2.018 51.972 54.000 -0.018 0.000 0.832 73 D CB 2.638 43.438 40.800 -0.000 0.000 1.086 73 D HN 0.309 nan 8.370 nan 0.000 0.504 74 P HA 0.052 nan 4.420 nan 0.000 0.257 74 P C 1.115 178.395 177.300 -0.033 0.000 1.281 74 P CA -0.026 63.052 63.100 -0.036 0.000 0.826 74 P CB 0.137 31.813 31.700 -0.040 0.000 1.237 75 R N 1.496 121.979 120.500 -0.027 0.000 2.117 75 R HA -0.151 4.189 4.340 0.000 0.000 0.243 75 R C 1.461 177.739 176.300 -0.038 0.000 1.143 75 R CA 1.636 57.719 56.100 -0.029 0.000 0.968 75 R CB -0.976 29.311 30.300 -0.022 0.000 0.863 75 R HN 0.117 nan 8.270 nan 0.000 0.444 76 E N 0.493 120.667 120.200 -0.043 0.000 2.427 76 E HA 0.015 4.365 4.350 0.000 0.000 0.196 76 E C 1.622 178.181 176.600 -0.068 0.000 1.028 76 E CA 0.537 56.900 56.400 -0.061 0.000 0.864 76 E CB 0.157 29.814 29.700 -0.071 0.000 0.813 76 E HN 0.440 nan 8.360 nan 0.000 0.514 77 L N 0.235 121.423 121.223 -0.057 0.000 2.567 77 L HA 0.038 4.378 4.340 0.000 0.000 0.225 77 L C 0.514 177.354 176.870 -0.050 0.000 1.119 77 L CA 0.368 55.173 54.840 -0.057 0.000 0.871 77 L CB 0.091 42.119 42.059 -0.052 0.000 1.036 77 L HN -0.001 nan 8.230 nan 0.000 0.459 78 Q N 1.087 120.859 119.800 -0.045 0.000 2.923 78 Q HA 0.383 4.723 4.340 0.000 0.000 0.363 78 Q C -0.593 175.383 176.000 -0.040 0.000 1.159 78 Q CA 0.013 55.793 55.803 -0.039 0.000 1.073 78 Q CB 0.649 29.367 28.738 -0.032 0.000 1.364 78 Q HN 0.252 nan 8.270 nan 0.000 0.466 79 R N -0.484 119.987 120.500 -0.047 0.000 2.710 79 R HA 0.144 4.484 4.340 0.000 0.000 0.270 79 R C -0.311 175.957 176.300 -0.053 0.000 1.021 79 R CA -0.918 55.152 56.100 -0.051 0.000 0.889 79 R CB 1.187 31.450 30.300 -0.063 0.000 1.243 79 R HN 0.092 nan 8.270 nan 0.000 0.464 80 D N 1.414 121.784 120.400 -0.050 0.000 2.549 80 D HA -0.239 4.401 4.640 0.000 0.000 0.199 80 D C 0.317 176.582 176.300 -0.058 0.000 1.034 80 D CA 2.217 56.188 54.000 -0.048 0.000 0.880 80 D CB 0.216 40.987 40.800 -0.048 0.000 1.044 80 D HN 0.450 nan 8.370 nan 0.000 0.469 81 K N -1.357 118.996 120.400 -0.078 0.000 2.263 81 K HA 0.613 4.933 4.320 0.000 0.000 0.249 81 K C -2.811 173.711 176.600 -0.130 0.000 1.076 81 K CA -1.412 54.816 56.287 -0.098 0.000 0.884 81 K CB 0.825 33.266 32.500 -0.100 0.000 1.394 81 K HN -0.194 nan 8.250 nan 0.000 0.476 82 P HA 0.050 nan 4.420 nan 0.000 0.272 82 P C -0.532 176.613 177.300 -0.259 0.000 1.248 82 P CA -0.397 62.586 63.100 -0.194 0.000 0.799 82 P CB 0.921 32.493 31.700 -0.214 0.000 0.997 83 S N -1.289 114.238 115.700 -0.288 0.000 3.923 83 S HA 0.569 5.039 4.470 0.000 0.000 0.280 83 S C -1.383 172.923 174.600 -0.489 0.000 1.070 83 S CA -0.520 57.432 58.200 -0.413 0.000 1.300 83 S CB -0.124 62.952 63.200 -0.208 0.000 1.322 83 S HN 0.293 nan 8.310 nan 0.000 0.762 84 Y N 0.786 121.004 120.300 -0.136 0.000 2.468 84 Y HA 0.371 4.921 4.550 0.000 0.000 0.342 84 Y C 1.709 177.573 175.900 -0.061 0.000 1.021 84 Y CA -0.670 57.359 58.100 -0.119 0.000 1.079 84 Y CB 1.457 39.850 38.460 -0.112 0.000 1.226 84 Y HN 0.551 nan 8.280 nan 0.000 0.460 85 T N 1.480 116.104 114.554 0.116 0.000 2.737 85 T HA -0.240 4.110 4.350 0.000 0.000 0.269 85 T C 1.868 176.653 174.700 0.142 0.000 1.040 85 T CA 1.935 64.101 62.100 0.111 0.000 1.142 85 T CB -0.232 68.756 68.868 0.199 0.000 0.861 85 T HN 0.680 nan 8.240 nan 0.000 0.456 86 I N 1.273 121.959 120.570 0.193 0.000 2.361 86 I HA -0.177 3.993 4.170 0.000 0.000 0.251 86 I C 1.898 178.038 176.117 0.038 0.000 1.133 86 I CA 1.472 62.851 61.300 0.132 0.000 1.413 86 I CB -0.168 37.936 38.000 0.174 0.000 1.073 86 I HN 0.114 nan 8.210 nan 0.000 0.424 87 D N -0.256 120.186 120.400 0.071 0.000 2.144 87 D HA -0.154 4.486 4.640 0.000 0.000 0.199 87 D C 2.125 178.414 176.300 -0.019 0.000 0.984 87 D CA 1.794 55.808 54.000 0.022 0.000 0.834 87 D CB -0.189 40.642 40.800 0.053 0.000 0.955 87 D HN 0.373 nan 8.370 nan 0.000 0.465 88 T N 1.517 116.068 114.554 -0.004 0.000 2.737 88 T HA -0.056 4.294 4.350 0.000 0.000 0.265 88 T C 2.264 176.943 174.700 -0.036 0.000 1.038 88 T CA 0.324 62.415 62.100 -0.015 0.000 1.144 88 T CB -0.245 68.625 68.868 0.003 0.000 0.866 88 T HN 0.113 nan 8.240 nan 0.000 0.434 89 L N 0.774 121.971 121.223 -0.042 0.000 1.997 89 L HA -0.215 4.125 4.340 0.000 0.000 0.216 89 L C 2.789 179.510 176.870 -0.249 0.000 1.074 89 L CA 1.805 56.584 54.840 -0.103 0.000 0.763 89 L CB -0.579 41.438 42.059 -0.070 0.000 0.890 89 L HN 0.383 nan 8.230 nan 0.000 0.434 90 E N -0.847 119.154 120.200 -0.332 0.000 2.077 90 E HA -0.228 4.123 4.350 0.000 0.000 0.193 90 E C 2.298 178.813 176.600 -0.143 0.000 0.989 90 E CA 1.472 57.672 56.400 -0.333 0.000 0.800 90 E CB -0.084 29.475 29.700 -0.235 0.000 0.746 90 E HN 0.354 nan 8.360 nan 0.000 0.452 91 S N 0.293 115.939 115.700 -0.090 0.000 2.356 91 S HA -0.141 4.329 4.470 0.000 0.000 0.223 91 S C 2.176 176.754 174.600 -0.036 0.000 1.032 91 S CA 1.212 59.383 58.200 -0.048 0.000 1.005 91 S CB -0.227 62.952 63.200 -0.035 0.000 0.867 91 S HN 0.090 nan 8.310 nan 0.000 0.449 92 V N 2.002 121.895 119.914 -0.035 0.000 2.332 92 V HA -0.075 4.045 4.120 0.000 0.000 0.248 92 V C 2.733 178.819 176.094 -0.012 0.000 1.055 92 V CA 2.054 64.345 62.300 -0.015 0.000 1.038 92 V CB -0.818 31.003 31.823 -0.004 0.000 0.651 92 V HN 0.369 nan 8.190 nan 0.000 0.450 93 R N 0.419 120.903 120.500 -0.027 0.000 2.339 93 R HA 0.122 4.462 4.340 0.000 0.000 0.199 93 R C 1.691 177.996 176.300 0.009 0.000 1.018 93 R CA 0.928 57.029 56.100 0.002 0.000 1.036 93 R CB -0.675 29.644 30.300 0.031 0.000 0.899 93 R HN 0.499 nan 8.270 nan 0.000 0.473 94 A N -0.397 122.420 122.820 -0.006 0.000 2.169 94 A HA 0.095 4.415 4.320 0.000 0.000 0.210 94 A C 1.173 178.760 177.584 0.004 0.000 1.168 94 A CA 0.227 52.265 52.037 0.002 0.000 0.813 94 A CB 0.104 19.100 19.000 -0.005 0.000 0.861 94 A HN 0.399 nan 8.150 nan 0.000 0.481 95 E N -0.300 119.902 120.200 0.003 0.000 2.479 95 E HA 0.263 4.613 4.350 0.000 0.000 0.193 95 E C -0.225 176.381 176.600 0.011 0.000 1.049 95 E CA -0.148 56.256 56.400 0.006 0.000 0.870 95 E CB 0.268 29.971 29.700 0.004 0.000 0.944 95 E HN 0.438 nan 8.360 nan 0.000 0.492 96 L N 0.976 122.206 121.223 0.013 0.000 2.334 96 L HA 0.553 4.893 4.340 0.000 0.000 0.272 96 L C 0.276 177.156 176.870 0.017 0.000 1.020 96 L CA -1.130 53.721 54.840 0.017 0.000 0.812 96 L CB 1.275 43.345 42.059 0.018 0.000 1.264 96 L HN 0.035 nan 8.230 nan 0.000 0.439 97 A N 1.158 123.990 122.820 0.019 0.000 2.386 97 A HA 0.448 4.768 4.320 0.000 0.000 0.248 97 A C 1.078 178.671 177.584 0.015 0.000 1.082 97 A CA 0.430 52.478 52.037 0.018 0.000 0.789 97 A CB 0.735 19.748 19.000 0.021 0.000 1.025 97 A HN 0.947 nan 8.150 nan 0.000 0.490 98 A N 0.348 123.176 122.820 0.012 0.000 1.978 98 A HA -0.109 4.211 4.320 0.000 0.000 0.220 98 A C 1.322 178.908 177.584 0.004 0.000 1.170 98 A CA 2.094 54.135 52.037 0.007 0.000 0.636 98 A CB -0.212 18.791 19.000 0.005 0.000 0.810 98 A HN 0.733 nan 8.150 nan 0.000 0.448 99 D N -0.052 120.356 120.400 0.012 0.000 2.402 99 D HA 0.110 4.750 4.640 0.000 0.000 0.216 99 D C -0.729 175.587 176.300 0.026 0.000 1.128 99 D CA -0.216 53.794 54.000 0.017 0.000 0.833 99 D CB -0.046 40.768 40.800 0.024 0.000 0.971 99 D HN 0.248 nan 8.370 nan 0.000 0.503 100 D N 1.178 121.591 120.400 0.022 0.000 2.443 100 D HA 0.050 4.690 4.640 0.000 0.000 0.239 100 D C 0.442 176.748 176.300 0.012 0.000 1.136 100 D CA 0.519 54.539 54.000 0.034 0.000 0.879 100 D CB 0.822 41.641 40.800 0.032 0.000 1.195 100 D HN 0.082 nan 8.370 nan 0.000 0.443 101 Q N 0.910 120.735 119.800 0.042 0.000 2.271 101 Q HA 0.500 4.840 4.340 0.000 0.000 0.258 101 Q C -0.747 175.134 176.000 -0.199 0.000 0.936 101 Q CA -0.895 54.864 55.803 -0.073 0.000 0.909 101 Q CB 2.145 30.914 28.738 0.052 0.000 1.253 101 Q HN 0.252 nan 8.270 nan 0.000 0.440 102 L N 2.851 123.824 121.223 -0.417 0.000 2.346 102 L HA 0.598 4.938 4.340 0.000 0.000 0.276 102 L C -1.849 174.748 176.870 -0.456 0.000 1.006 102 L CA -0.374 54.314 54.840 -0.254 0.000 0.817 102 L CB 1.026 43.019 42.059 -0.111 0.000 1.272 102 L HN 0.464 nan 8.230 nan 0.000 0.421 103 F N 5.685 125.658 119.950 0.038 0.000 2.496 103 F HA 0.516 5.043 4.527 0.000 0.000 0.341 103 F C 0.040 175.815 175.800 -0.042 0.000 1.134 103 F CA -0.551 57.436 58.000 -0.023 0.000 0.968 103 F CB 1.683 40.592 39.000 -0.152 0.000 1.205 103 F HN 0.463 nan 8.300 nan 0.000 0.436 104 M N 5.692 125.360 119.600 0.113 0.000 2.080 104 M HA 0.517 4.997 4.480 0.000 0.000 0.350 104 M C -1.627 174.713 176.300 0.065 0.000 1.173 104 M CA -0.942 54.423 55.300 0.109 0.000 1.052 104 M CB 0.864 33.538 32.600 0.123 0.000 1.577 104 M HN 0.596 nan 8.290 nan 0.000 0.455 105 L N 8.345 129.609 121.223 0.069 0.000 2.305 105 L HA 0.707 5.047 4.340 0.000 0.000 0.281 105 L C -0.953 175.999 176.870 0.136 0.000 1.085 105 L CA -0.189 54.654 54.840 0.004 0.000 0.813 105 L CB 0.881 42.862 42.059 -0.130 0.000 1.157 105 L HN 0.804 nan 8.230 nan 0.000 0.436 106 I N 1.220 121.843 120.570 0.089 0.000 3.006 106 I HA 0.822 4.992 4.170 0.000 0.000 0.306 106 I C 0.244 176.455 176.117 0.156 0.000 1.250 106 I CA -0.902 60.509 61.300 0.184 0.000 0.996 106 I CB 1.755 39.886 38.000 0.219 0.000 1.261 106 I HN 0.660 nan 8.210 nan 0.000 0.442 107 G N 1.711 110.640 108.800 0.215 0.000 2.606 107 G HA2 0.080 4.040 3.960 0.000 0.000 0.252 107 G HA3 0.080 4.040 3.960 0.000 0.000 0.252 107 G C 0.082 175.148 174.900 0.277 0.000 1.206 107 G CA -0.447 44.791 45.100 0.229 0.000 0.861 107 G HN 1.003 nan 8.290 nan 0.000 0.561 108 W N 0.715 122.109 121.300 0.157 0.000 2.354 108 W HA -0.129 4.531 4.660 0.000 0.000 0.315 108 W C 1.378 178.039 176.519 0.237 0.000 1.206 108 W CA 1.819 59.299 57.345 0.224 0.000 1.290 108 W CB 0.002 29.578 29.460 0.195 0.000 1.152 108 W HN 0.579 nan 8.180 nan 0.000 0.489 109 D N 0.689 121.196 120.400 0.179 0.000 2.117 109 D HA -0.147 4.493 4.640 0.000 0.000 0.197 109 D C 2.304 178.594 176.300 -0.016 0.000 0.987 109 D CA 1.769 55.777 54.000 0.013 0.000 0.829 109 D CB -0.880 40.003 40.800 0.138 0.000 0.961 109 D HN 0.196 nan 8.370 nan 0.000 0.460 110 A N 0.682 123.562 122.820 0.100 0.000 1.978 110 A HA -0.183 4.137 4.320 0.000 0.000 0.220 110 A C 2.002 179.633 177.584 0.078 0.000 1.170 110 A CA 0.864 53.007 52.037 0.175 0.000 0.636 110 A CB -0.861 18.310 19.000 0.285 0.000 0.810 110 A HN 0.199 nan 8.150 nan 0.000 0.448 111 F N 0.396 120.220 119.950 -0.210 0.000 2.113 111 F HA -0.177 4.350 4.527 0.000 0.000 0.297 111 F C 2.344 177.823 175.800 -0.535 0.000 1.103 111 F CA 1.255 59.013 58.000 -0.403 0.000 1.248 111 F CB -0.802 37.964 39.000 -0.390 0.000 0.999 111 F HN 0.276 nan 8.300 nan 0.000 0.475 112 C N 0.543 119.439 119.300 -0.674 0.000 2.422 112 C HA -0.009 4.451 4.460 0.000 0.000 0.286 112 C C 2.740 177.415 174.990 -0.525 0.000 1.412 112 C CA 1.188 59.784 59.018 -0.702 0.000 1.786 112 C CB -2.052 25.356 27.740 -0.552 0.000 1.835 112 C HN 0.687 nan 8.230 nan 0.000 0.533 113 G N -0.657 107.917 108.800 -0.376 0.000 3.088 113 G HA2 0.109 4.069 3.960 0.000 0.000 0.217 113 G HA3 0.109 4.069 3.960 0.000 0.000 0.217 113 G C 1.293 175.989 174.900 -0.340 0.000 1.159 113 G CA -0.079 44.886 45.100 -0.224 0.000 0.760 113 G HN 0.448 nan 8.290 nan 0.000 0.550 114 L N 1.253 121.970 121.223 -0.844 0.000 2.081 114 L HA -0.006 4.334 4.340 0.000 0.000 0.212 114 L C -0.136 176.026 176.870 -1.179 0.000 1.080 114 L CA 1.827 55.809 54.840 -1.429 0.000 0.754 114 L CB -0.355 40.892 42.059 -1.354 0.000 0.893 114 L HN 0.081 nan 8.230 nan 0.000 0.433 115 P HA -0.104 nan 4.420 nan 0.000 0.222 115 P C 1.052 177.947 177.300 -0.675 0.000 1.147 115 P CA 1.557 63.591 63.100 -1.777 0.000 0.790 115 P CB -0.331 30.680 31.700 -1.148 0.000 0.780 116 T N -5.593 108.803 114.554 -0.263 0.000 3.272 116 T HA 0.045 4.395 4.350 0.000 0.000 0.250 116 T C -0.095 174.814 174.700 0.348 0.000 1.082 116 T CA -0.490 61.653 62.100 0.071 0.000 0.968 116 T CB -0.739 68.177 68.868 0.081 0.000 1.015 116 T HN -0.119 nan 8.240 nan 0.000 0.563 117 W N 1.285 122.569 121.300 -0.026 0.000 2.509 117 W HA 0.527 5.187 4.660 0.000 0.000 0.351 117 W C 0.358 177.004 176.519 0.213 0.000 1.107 117 W CA -2.239 55.178 57.345 0.120 0.000 1.264 117 W CB 0.063 29.593 29.460 0.116 0.000 1.312 117 W HN 0.166 nan 8.180 nan 0.000 0.608 118 H N 1.958 121.183 119.070 0.259 0.000 2.803 118 H HA 0.151 4.707 4.556 0.000 0.000 0.330 118 H C 0.826 176.189 175.328 0.059 0.000 1.057 118 H CA 0.805 56.836 56.048 -0.028 0.000 1.458 118 H CB 0.424 29.807 29.762 -0.631 0.000 1.470 118 H HN 0.428 nan 8.280 nan 0.000 0.560 119 R N 3.353 123.729 120.500 -0.206 0.000 3.516 119 R HA -0.232 4.108 4.340 0.000 0.000 0.271 119 R C 1.184 177.494 176.300 0.016 0.000 1.098 119 R CA 0.816 56.834 56.100 -0.135 0.000 0.732 119 R CB -1.791 28.469 30.300 -0.066 0.000 1.152 119 R HN 0.860 nan 8.270 nan 0.000 0.455 120 W N 0.185 121.488 121.300 0.005 0.000 2.387 120 W HA -0.167 4.493 4.660 0.000 0.000 0.272 120 W C 0.711 177.217 176.519 -0.022 0.000 1.224 120 W CA 1.195 58.552 57.345 0.020 0.000 1.210 120 W CB -0.408 29.034 29.460 -0.030 0.000 1.125 120 W HN 0.274 nan 8.180 nan 0.000 0.572 121 E N 0.712 120.619 120.200 -0.488 0.000 2.358 121 E HA 0.023 4.373 4.350 0.000 0.000 0.195 121 E C 2.338 178.825 176.600 -0.189 0.000 1.010 121 E CA 0.741 56.845 56.400 -0.494 0.000 0.856 121 E CB 0.020 29.291 29.700 -0.715 0.000 0.795 121 E HN 0.301 nan 8.360 nan 0.000 0.504 122 A N 0.356 123.122 122.820 -0.091 0.000 2.238 122 A HA 0.103 4.423 4.320 0.000 0.000 0.210 122 A C 1.870 179.512 177.584 0.098 0.000 1.179 122 A CA -0.098 51.932 52.037 -0.011 0.000 0.827 122 A CB -0.104 18.916 19.000 0.033 0.000 0.856 122 A HN 0.108 nan 8.150 nan 0.000 0.488 123 L N -0.706 120.593 121.223 0.128 0.000 2.013 123 L HA -0.198 4.142 4.340 0.000 0.000 0.212 123 L C 2.167 179.114 176.870 0.128 0.000 1.073 123 L CA 1.354 56.304 54.840 0.184 0.000 0.753 123 L CB -0.497 41.679 42.059 0.196 0.000 0.890 123 L HN 0.374 nan 8.230 nan 0.000 0.432 124 L N -0.494 120.762 121.223 0.057 0.000 2.551 124 L HA -0.126 4.214 4.340 0.000 0.000 0.228 124 L C 1.620 178.433 176.870 -0.095 0.000 1.153 124 L CA 0.168 55.004 54.840 -0.006 0.000 0.851 124 L CB -0.444 41.626 42.059 0.020 0.000 0.959 124 L HN 0.241 nan 8.230 nan 0.000 0.451 125 D N -0.824 119.489 120.400 -0.145 0.000 2.309 125 D HA -0.143 4.497 4.640 0.000 0.000 0.212 125 D C 1.635 177.633 176.300 -0.503 0.000 0.968 125 D CA 1.202 54.989 54.000 -0.355 0.000 0.882 125 D CB 0.094 40.571 40.800 -0.539 0.000 0.918 125 D HN 0.435 nan 8.370 nan 0.000 0.503 126 H N -1.810 117.210 119.070 -0.083 0.000 3.241 126 H HA 0.248 4.804 4.556 0.000 0.000 0.260 126 H C 0.686 175.926 175.328 -0.147 0.000 1.084 126 H CA 0.110 56.103 56.048 -0.091 0.000 1.203 126 H CB 0.837 30.575 29.762 -0.040 0.000 1.524 126 H HN 0.196 nan 8.280 nan 0.000 0.521 127 C N -0.227 119.015 119.300 -0.097 0.000 3.321 127 C HA 0.495 4.955 4.460 0.000 0.000 0.329 127 C C -0.388 174.409 174.990 -0.322 0.000 1.394 127 C CA -1.000 57.891 59.018 -0.213 0.000 1.291 127 C CB 2.139 29.844 27.740 -0.059 0.000 1.606 127 C HN 0.265 nan 8.230 nan 0.000 0.463 128 H N 0.523 119.467 119.070 -0.209 0.000 2.481 128 H HA 0.585 5.141 4.556 0.000 0.000 0.339 128 H C -0.406 174.885 175.328 -0.062 0.000 1.131 128 H CA -0.058 55.916 56.048 -0.123 0.000 1.301 128 H CB 1.319 31.009 29.762 -0.119 0.000 1.476 128 H HN 0.606 nan 8.280 nan 0.000 0.529 129 I N 2.650 123.266 120.570 0.077 0.000 2.336 129 I HA 0.124 4.294 4.170 0.000 0.000 0.292 129 I C -0.052 175.994 176.117 -0.117 0.000 0.991 129 I CA -0.759 60.531 61.300 -0.017 0.000 1.227 129 I CB 1.538 39.508 38.000 -0.049 0.000 1.366 129 I HN 0.093 nan 8.210 nan 0.000 0.466 130 V N 7.403 127.234 119.914 -0.138 0.000 2.370 130 V HA 0.310 4.430 4.120 0.000 0.000 0.283 130 V C 0.080 176.019 176.094 -0.259 0.000 1.023 130 V CA -0.635 61.529 62.300 -0.226 0.000 0.857 130 V CB 1.841 33.466 31.823 -0.330 0.000 0.985 130 V HN 0.394 nan 8.190 nan 0.000 0.443 131 V N 5.905 125.590 119.914 -0.382 0.000 2.398 131 V HA 0.344 4.464 4.120 0.000 0.000 0.286 131 V C -0.020 176.065 176.094 -0.016 0.000 1.026 131 V CA -0.678 61.440 62.300 -0.304 0.000 0.868 131 V CB 1.783 33.196 31.823 -0.684 0.000 0.982 131 V HN 0.575 nan 8.190 nan 0.000 0.443 132 L N 5.811 127.071 121.223 0.062 0.000 2.342 132 L HA 0.358 4.698 4.340 0.000 0.000 0.285 132 L C 0.109 177.072 176.870 0.155 0.000 1.095 132 L CA 0.528 55.416 54.840 0.079 0.000 0.843 132 L CB 0.819 42.903 42.059 0.043 0.000 1.201 132 L HN 0.723 nan 8.230 nan 0.000 0.445 133 Q N 5.754 125.636 119.800 0.137 0.000 2.235 133 Q HA 0.563 4.903 4.340 0.000 0.000 0.256 133 Q C -0.401 175.477 176.000 -0.204 0.000 0.951 133 Q CA -0.454 55.418 55.803 0.115 0.000 0.890 133 Q CB 2.919 31.806 28.738 0.247 0.000 1.279 133 Q HN 0.663 nan 8.270 nan 0.000 0.444 134 R N 0.169 120.493 120.500 -0.292 0.000 2.733 134 R HA 0.622 4.962 4.340 0.000 0.000 0.272 134 R C -3.000 173.120 176.300 -0.299 0.000 1.029 134 R CA -1.975 53.673 56.100 -0.753 0.000 0.888 134 R CB 0.508 30.562 30.300 -0.410 0.000 1.251 134 R HN 0.236 nan 8.270 nan 0.000 0.464 135 P HA 0.200 nan 4.420 nan 0.000 0.271 135 P C -1.126 176.208 177.300 0.056 0.000 1.216 135 P CA 0.409 63.600 63.100 0.151 0.000 0.776 135 P CB 0.240 32.051 31.700 0.185 0.000 0.881 136 D N 0.719 121.167 120.400 0.079 0.000 2.739 136 D HA -0.034 4.606 4.640 0.000 0.000 0.240 136 D C -0.684 175.664 176.300 0.080 0.000 1.114 136 D CA 1.298 55.338 54.000 0.066 0.000 0.695 136 D CB -1.642 39.190 40.800 0.053 0.000 1.078 136 D HN 0.490 nan 8.370 nan 0.000 0.434 137 A N 1.100 123.971 122.820 0.085 0.000 2.969 137 A HA 0.435 4.755 4.320 0.000 0.000 0.303 137 A C 0.782 178.364 177.584 -0.003 0.000 1.198 137 A CA -0.360 51.765 52.037 0.148 0.000 0.819 137 A CB 0.625 19.745 19.000 0.200 0.000 1.385 137 A HN 0.123 nan 8.150 nan 0.000 0.479 138 D N 1.407 121.836 120.400 0.049 0.000 3.697 138 D HA -0.255 4.385 4.640 0.000 0.000 0.403 138 D C 0.684 176.745 176.300 -0.399 0.000 0.631 138 D CA 1.708 55.692 54.000 -0.027 0.000 0.949 138 D CB -0.266 40.671 40.800 0.227 0.000 0.337 138 D HN 1.166 nan 8.370 nan 0.000 0.226 139 S N -0.969 114.479 115.700 -0.420 0.000 4.667 139 S HA 0.007 4.477 4.470 0.000 0.000 0.039 139 S C -1.464 173.093 174.600 -0.072 0.000 0.861 139 S CA -0.175 57.575 58.200 -0.750 0.000 0.888 139 S CB -1.191 61.627 63.200 -0.636 0.000 0.394 139 S HN 0.425 nan 8.310 nan 0.000 0.800 140 E N 2.763 123.172 120.200 0.350 0.000 2.731 140 E HA 0.306 4.656 4.350 0.000 0.000 0.248 140 E C -2.593 174.240 176.600 0.388 0.000 1.084 140 E CA -1.566 55.010 56.400 0.294 0.000 0.776 140 E CB 1.436 31.232 29.700 0.160 0.000 1.404 140 E HN 0.329 nan 8.360 nan 0.000 0.395 141 P HA 0.236 nan 4.420 nan 0.000 0.277 141 P C -2.482 174.845 177.300 0.046 0.000 1.240 141 P CA -1.368 61.836 63.100 0.174 0.000 0.798 141 P CB -0.025 31.780 31.700 0.175 0.000 0.979 142 P HA -0.037 nan 4.420 nan 0.000 0.265 142 P C 0.915 178.183 177.300 -0.052 0.000 1.187 142 P CA 0.248 63.303 63.100 -0.076 0.000 0.766 142 P CB 0.599 32.201 31.700 -0.163 0.000 0.820 143 E N 2.659 122.845 120.200 -0.024 0.000 2.187 143 E HA -0.234 4.116 4.350 0.000 0.000 0.199 143 E C 1.689 178.282 176.600 -0.012 0.000 1.004 143 E CA 2.123 58.521 56.400 -0.005 0.000 0.813 143 E CB -0.626 29.075 29.700 0.001 0.000 0.736 143 E HN 0.465 nan 8.360 nan 0.000 0.468 144 S N -0.990 114.679 115.700 -0.051 0.000 2.515 144 S HA -0.043 4.427 4.470 0.000 0.000 0.231 144 S C 1.641 176.209 174.600 -0.054 0.000 0.987 144 S CA 0.659 58.832 58.200 -0.044 0.000 0.936 144 S CB -0.139 63.001 63.200 -0.100 0.000 0.766 144 S HN 0.364 nan 8.310 nan 0.000 0.528 145 L N 0.223 121.385 121.223 -0.101 0.000 2.693 145 L HA 0.387 4.727 4.340 0.000 0.000 0.235 145 L C 2.580 179.476 176.870 0.043 0.000 1.127 145 L CA -0.176 54.613 54.840 -0.084 0.000 0.914 145 L CB -0.097 41.816 42.059 -0.244 0.000 1.193 145 L HN 0.255 nan 8.230 nan 0.000 0.502 146 R N 0.621 121.150 120.500 0.049 0.000 2.081 146 R HA -0.220 4.120 4.340 0.000 0.000 0.235 146 R C 1.631 177.985 176.300 0.090 0.000 1.131 146 R CA 2.092 58.236 56.100 0.074 0.000 0.960 146 R CB 0.006 30.339 30.300 0.055 0.000 0.856 146 R HN 0.235 nan 8.270 nan 0.000 0.436 147 D N 0.026 120.480 120.400 0.089 0.000 2.178 147 D HA -0.149 4.491 4.640 0.000 0.000 0.202 147 D C 1.822 178.190 176.300 0.113 0.000 0.974 147 D CA 0.544 54.597 54.000 0.089 0.000 0.841 147 D CB 0.052 40.897 40.800 0.075 0.000 0.953 147 D HN 0.143 nan 8.370 nan 0.000 0.478 148 L N 0.144 121.460 121.223 0.155 0.000 1.994 148 L HA -0.079 4.261 4.340 0.000 0.000 0.208 148 L C 2.068 179.051 176.870 0.189 0.000 1.071 148 L CA 1.545 56.496 54.840 0.185 0.000 0.745 148 L CB -0.565 41.650 42.059 0.261 0.000 0.892 148 L HN 0.127 nan 8.230 nan 0.000 0.431 149 L N -0.701 120.651 121.223 0.215 0.000 2.083 149 L HA -0.203 4.137 4.340 0.000 0.000 0.209 149 L C 2.679 179.656 176.870 0.178 0.000 1.083 149 L CA 1.148 56.140 54.840 0.253 0.000 0.752 149 L CB -1.002 41.232 42.059 0.291 0.000 0.899 149 L HN 0.396 nan 8.230 nan 0.000 0.433 150 A N 0.186 123.087 122.820 0.135 0.000 1.883 150 A HA -0.217 4.103 4.320 0.000 0.000 0.217 150 A C 2.508 180.147 177.584 0.092 0.000 1.186 150 A CA 2.022 54.118 52.037 0.099 0.000 0.624 150 A CB -0.774 18.272 19.000 0.077 0.000 0.822 150 A HN 0.408 nan 8.150 nan 0.000 0.444 151 A N -1.548 121.327 122.820 0.091 0.000 1.968 151 A HA -0.019 4.301 4.320 0.000 0.000 0.217 151 A C 2.112 179.747 177.584 0.086 0.000 1.169 151 A CA 1.303 53.384 52.037 0.073 0.000 0.638 151 A CB -0.128 18.905 19.000 0.056 0.000 0.812 151 A HN 0.419 nan 8.150 nan 0.000 0.446 152 R N -0.310 120.260 120.500 0.117 0.000 2.469 152 R HA 0.124 4.464 4.340 0.000 0.000 0.250 152 R C 0.545 176.935 176.300 0.150 0.000 0.909 152 R CA 0.692 56.866 56.100 0.124 0.000 1.050 152 R CB -0.337 30.040 30.300 0.128 0.000 1.256 152 R HN 0.540 nan 8.270 nan 0.000 0.550 153 S N 1.382 117.193 115.700 0.185 0.000 2.576 153 S HA 0.334 4.804 4.470 0.000 0.000 0.276 153 S C 0.497 175.202 174.600 0.176 0.000 1.339 153 S CA -0.595 57.745 58.200 0.233 0.000 1.039 153 S CB 1.508 64.912 63.200 0.340 0.000 0.902 153 S HN 0.082 nan 8.310 nan 0.000 0.516 154 V N 0.078 120.097 119.914 0.175 0.000 2.588 154 V HA 0.852 4.972 4.120 0.000 0.000 0.304 154 V C 0.814 176.996 176.094 0.147 0.000 1.042 154 V CA -0.412 61.966 62.300 0.131 0.000 0.877 154 V CB 0.700 32.582 31.823 0.097 0.000 0.996 154 V HN 1.127 nan 8.190 nan 0.000 0.425 155 A N 2.999 125.884 122.820 0.109 0.000 1.877 155 A HA -0.054 4.267 4.320 0.000 0.000 0.216 155 A C 1.218 178.855 177.584 0.089 0.000 1.186 155 A CA 1.802 53.898 52.037 0.098 0.000 0.620 155 A CB -0.513 18.519 19.000 0.053 0.000 0.822 155 A HN 1.017 nan 8.150 nan 0.000 0.443 156 D N -0.608 119.826 120.400 0.057 0.000 2.422 156 D HA 0.329 4.969 4.640 0.000 0.000 0.227 156 D C -1.931 174.382 176.300 0.021 0.000 1.190 156 D CA -2.305 51.710 54.000 0.024 0.000 0.905 156 D CB 0.952 41.756 40.800 0.006 0.000 1.034 156 D HN 0.009 nan 8.370 nan 0.000 0.507 157 P HA -0.159 nan 4.420 nan 0.000 0.222 157 P C 0.775 178.019 177.300 -0.093 0.000 1.142 157 P CA 1.018 64.124 63.100 0.010 0.000 0.788 157 P CB 0.188 31.835 31.700 -0.089 0.000 0.767 158 Q N -1.662 118.062 119.800 -0.127 0.000 2.403 158 Q HA 0.194 4.534 4.340 0.000 0.000 0.203 158 Q C 1.574 177.554 176.000 -0.034 0.000 0.932 158 Q CA 0.662 56.396 55.803 -0.115 0.000 0.945 158 Q CB -0.149 28.514 28.738 -0.125 0.000 1.045 158 Q HN 0.243 nan 8.270 nan 0.000 0.511 159 A N 0.602 123.418 122.820 -0.008 0.000 2.220 159 A HA 0.184 4.504 4.320 0.000 0.000 0.211 159 A C 0.970 178.561 177.584 0.012 0.000 1.176 159 A CA -0.289 51.754 52.037 0.011 0.000 0.834 159 A CB 0.017 19.029 19.000 0.021 0.000 0.868 159 A HN 0.263 nan 8.150 nan 0.000 0.488 160 L N 1.153 122.372 121.223 -0.007 0.000 2.667 160 L HA -0.002 4.338 4.340 0.000 0.000 0.278 160 L C 0.436 177.241 176.870 -0.109 0.000 1.217 160 L CA 0.546 55.296 54.840 -0.150 0.000 0.935 160 L CB 0.021 41.923 42.059 -0.260 0.000 1.193 160 L HN 0.276 nan 8.230 nan 0.000 0.493 161 K N 2.564 122.963 120.400 -0.001 0.000 2.318 161 K HA 0.684 5.004 4.320 0.000 0.000 0.249 161 K C 0.198 176.929 176.600 0.219 0.000 0.942 161 K CA 0.127 56.478 56.287 0.107 0.000 0.808 161 K CB 1.818 34.369 32.500 0.085 0.000 1.189 161 K HN 0.659 nan 8.250 nan 0.000 0.428 162 G N 2.993 111.892 108.800 0.164 0.000 2.804 162 G HA2 -0.191 3.769 3.960 0.000 0.000 0.230 162 G HA3 -0.191 3.769 3.960 0.000 0.000 0.230 162 G C -1.966 173.018 174.900 0.140 0.000 1.386 162 G CA -0.354 44.822 45.100 0.126 0.000 0.875 162 G HN 0.517 nan 8.290 nan 0.000 0.557 163 P HA 0.270 nan 4.420 nan 0.000 0.229 163 P C 1.066 178.086 177.300 -0.466 0.000 1.160 163 P CA 2.180 65.198 63.100 -0.137 0.000 0.777 163 P CB 0.255 31.891 31.700 -0.107 0.000 0.814 164 G N -3.143 105.200 108.800 -0.761 0.000 2.342 164 G HA2 0.419 4.379 3.960 0.000 0.000 0.297 164 G HA3 0.419 4.379 3.960 0.000 0.000 0.297 164 G C -0.034 174.461 174.900 -0.675 0.000 1.313 164 G CA 0.255 44.611 45.100 -1.241 0.000 0.830 164 G HN 0.150 nan 8.290 nan 0.000 0.506 165 G N -1.552 107.037 108.800 -0.352 0.000 2.253 165 G HA2 -0.123 3.837 3.960 0.000 0.000 0.209 165 G HA3 -0.123 3.837 3.960 0.000 0.000 0.209 165 G C 0.245 175.188 174.900 0.072 0.000 0.997 165 G CA 0.845 45.895 45.100 -0.083 0.000 0.640 165 G HN 0.846 nan 8.290 nan 0.000 0.496 166 Q N -0.193 119.764 119.800 0.262 0.000 2.297 166 Q HA 0.802 5.142 4.340 0.000 0.000 0.268 166 Q C -0.263 175.848 176.000 0.185 0.000 1.045 166 Q CA -0.750 55.198 55.803 0.241 0.000 0.861 166 Q CB 2.263 31.148 28.738 0.246 0.000 1.344 166 Q HN 0.399 nan 8.270 nan 0.000 0.452 167 I N 0.251 120.885 120.570 0.107 0.000 2.530 167 I HA 0.574 4.744 4.170 0.000 0.000 0.297 167 I C -0.213 175.886 176.117 -0.030 0.000 1.011 167 I CA -0.514 60.776 61.300 -0.017 0.000 1.107 167 I CB 2.240 40.212 38.000 -0.046 0.000 1.285 167 I HN 0.499 nan 8.210 nan 0.000 0.436 168 T N 4.339 118.784 114.554 -0.181 0.000 2.816 168 T HA 0.664 5.014 4.350 0.000 0.000 0.299 168 T C -1.625 172.923 174.700 -0.253 0.000 1.230 168 T CA -0.389 61.699 62.100 -0.021 0.000 1.007 168 T CB 1.061 70.013 68.868 0.139 0.000 1.289 168 T HN 0.210 nan 8.240 nan 0.000 0.508 169 F N 1.663 121.659 119.950 0.077 0.000 2.508 169 F HA 0.732 5.259 4.527 0.000 0.000 0.325 169 F C 0.221 176.094 175.800 0.121 0.000 1.090 169 F CA -0.699 57.346 58.000 0.076 0.000 0.945 169 F CB 2.064 41.104 39.000 0.067 0.000 1.156 169 F HN 0.447 nan 8.300 nan 0.000 0.463 170 V N -0.738 119.341 119.914 0.275 0.000 3.040 170 V HA 0.572 4.692 4.120 0.000 0.000 0.312 170 V C -1.560 174.701 176.094 0.279 0.000 1.115 170 V CA -1.003 61.450 62.300 0.255 0.000 0.998 170 V CB 2.544 34.512 31.823 0.241 0.000 1.042 170 V HN 0.932 nan 8.190 nan 0.000 0.433 171 W N 2.687 124.023 121.300 0.060 0.000 2.529 171 W HA 0.700 5.360 4.660 0.000 0.000 0.321 171 W C -1.337 175.200 176.519 0.029 0.000 1.047 171 W CA -0.373 56.993 57.345 0.034 0.000 1.216 171 W CB 2.063 31.528 29.460 0.009 0.000 1.357 171 W HN 0.847 nan 8.180 nan 0.000 0.489 172 Q N 2.541 121.940 119.800 -0.669 0.000 2.421 172 Q HA 0.372 4.712 4.340 0.000 0.000 0.280 172 Q C -0.991 174.445 176.000 -0.941 0.000 1.085 172 Q CA -0.789 54.664 55.803 -0.583 0.000 0.807 172 Q CB 2.855 31.433 28.738 -0.265 0.000 1.405 172 Q HN 0.217 nan 8.270 nan 0.000 0.419 173 T N 2.570 116.831 114.554 -0.488 0.000 2.963 173 T HA 0.413 4.763 4.350 0.000 0.000 0.343 173 T C -2.402 172.204 174.700 -0.156 0.000 1.146 173 T CA -1.201 60.712 62.100 -0.311 0.000 1.016 173 T CB 0.466 69.287 68.868 -0.077 0.000 1.046 173 T HN 0.270 nan 8.240 nan 0.000 0.496 174 P HA 0.373 nan 4.420 nan 0.000 0.276 174 P C 0.056 177.331 177.300 -0.041 0.000 1.244 174 P CA -0.879 62.183 63.100 -0.063 0.000 0.801 174 P CB 0.619 32.299 31.700 -0.033 0.000 1.006 175 L N 0.521 121.732 121.223 -0.020 0.000 2.554 175 L HA 0.063 4.403 4.340 0.000 0.000 0.293 175 L C 0.926 177.767 176.870 -0.048 0.000 1.252 175 L CA -0.243 54.581 54.840 -0.027 0.000 0.862 175 L CB -0.230 41.819 42.059 -0.017 0.000 1.113 175 L HN 0.435 nan 8.230 nan 0.000 0.510 176 A N 4.331 127.122 122.820 -0.050 0.000 2.915 176 A HA 0.516 4.836 4.320 0.000 0.000 0.292 176 A C -0.390 177.134 177.584 -0.100 0.000 1.632 176 A CA -0.193 51.809 52.037 -0.059 0.000 1.337 176 A CB -0.470 18.508 19.000 -0.037 0.000 1.111 176 A HN 0.384 nan 8.150 nan 0.000 0.569 177 V N 1.954 121.768 119.914 -0.167 0.000 2.711 177 V HA 0.608 4.728 4.120 0.000 0.000 0.304 177 V C -0.233 175.589 176.094 -0.454 0.000 1.097 177 V CA -0.123 61.988 62.300 -0.316 0.000 0.906 177 V CB 2.157 33.718 31.823 -0.436 0.000 1.015 177 V HN 0.952 nan 8.190 nan 0.000 0.427 178 S N 3.080 118.564 115.700 -0.359 0.000 2.569 178 S HA 0.810 5.280 4.470 0.000 0.000 0.280 178 S C 0.865 175.393 174.600 -0.121 0.000 1.111 178 S CA 0.045 58.115 58.200 -0.217 0.000 0.887 178 S CB 2.202 65.369 63.200 -0.055 0.000 1.095 178 S HN 1.343 nan 8.310 nan 0.000 0.476 179 A N 2.300 125.195 122.820 0.125 0.000 1.892 179 A HA -0.030 4.290 4.320 0.000 0.000 0.218 179 A C 2.106 179.679 177.584 -0.018 0.000 1.188 179 A CA 2.573 54.682 52.037 0.119 0.000 0.631 179 A CB -1.976 17.137 19.000 0.187 0.000 0.822 179 A HN 0.944 nan 8.150 nan 0.000 0.447 180 T N -0.332 114.221 114.554 -0.001 0.000 2.665 180 T HA -0.250 4.101 4.350 0.000 0.000 0.268 180 T C 2.084 176.760 174.700 -0.040 0.000 1.035 180 T CA 1.724 63.813 62.100 -0.019 0.000 1.151 180 T CB -0.325 68.543 68.868 0.001 0.000 0.862 180 T HN 0.692 nan 8.240 nan 0.000 0.438 181 Q N 0.431 120.202 119.800 -0.048 0.000 2.061 181 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 181 Q C 2.364 178.322 176.000 -0.070 0.000 0.984 181 Q CA 1.580 57.350 55.803 -0.056 0.000 0.846 181 Q CB -0.351 28.343 28.738 -0.072 0.000 0.902 181 Q HN 0.538 nan 8.270 nan 0.000 0.421 182 I N 0.296 120.808 120.570 -0.097 0.000 2.286 182 I HA -0.270 3.900 4.170 0.000 0.000 0.248 182 I C 2.603 178.625 176.117 -0.159 0.000 1.115 182 I CA 1.113 62.343 61.300 -0.116 0.000 1.392 182 I CB -0.201 37.729 38.000 -0.118 0.000 1.065 182 I HN 0.195 nan 8.210 nan 0.000 0.418 183 R N 0.548 120.926 120.500 -0.203 0.000 2.115 183 R HA -0.089 4.251 4.340 0.000 0.000 0.230 183 R C 2.426 178.689 176.300 -0.062 0.000 1.111 183 R CA 1.292 57.260 56.100 -0.220 0.000 0.976 183 R CB -0.380 29.813 30.300 -0.179 0.000 0.870 183 R HN 0.354 nan 8.270 nan 0.000 0.445 184 A N 1.351 124.145 122.820 -0.043 0.000 1.898 184 A HA -0.114 4.206 4.320 0.000 0.000 0.216 184 A C 2.168 179.750 177.584 -0.004 0.000 1.181 184 A CA 1.028 53.058 52.037 -0.011 0.000 0.620 184 A CB -0.478 18.515 19.000 -0.012 0.000 0.819 184 A HN 0.150 nan 8.150 nan 0.000 0.442 185 L N -0.686 120.527 121.223 -0.017 0.000 1.994 185 L HA -0.197 4.143 4.340 0.000 0.000 0.208 185 L C 2.612 179.488 176.870 0.010 0.000 1.071 185 L CA 1.345 56.181 54.840 -0.006 0.000 0.745 185 L CB -0.607 41.442 42.059 -0.017 0.000 0.892 185 L HN 0.374 nan 8.230 nan 0.000 0.431 186 L N -0.558 120.671 121.223 0.010 0.000 2.083 186 L HA -0.145 4.196 4.340 0.000 0.000 0.209 186 L C 2.673 179.586 176.870 0.072 0.000 1.083 186 L CA 1.233 56.104 54.840 0.052 0.000 0.752 186 L CB -1.156 40.953 42.059 0.082 0.000 0.899 186 L HN 0.338 nan 8.230 nan 0.000 0.433 187 G N -0.115 108.723 108.800 0.064 0.000 2.446 187 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 187 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 187 G C 1.520 176.448 174.900 0.047 0.000 1.168 187 G CA 0.738 45.876 45.100 0.064 0.000 0.771 187 G HN 0.480 nan 8.290 nan 0.000 0.551 188 A N -0.061 122.779 122.820 0.034 0.000 2.252 188 A HA 0.456 4.776 4.320 0.000 0.000 0.207 188 A C 2.056 179.658 177.584 0.030 0.000 1.194 188 A CA 1.223 53.277 52.037 0.028 0.000 0.809 188 A CB -0.747 18.264 19.000 0.020 0.000 0.814 188 A HN 1.662 nan 8.150 nan 0.000 0.482 189 G N -0.618 108.205 108.800 0.038 0.000 2.166 189 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 189 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 189 G C 0.404 175.322 174.900 0.030 0.000 0.986 189 G CA 0.570 45.694 45.100 0.039 0.000 0.683 189 G HN 0.665 nan 8.290 nan 0.000 0.527 190 R N 0.122 120.637 120.500 0.024 0.000 2.528 190 R HA 0.529 4.869 4.340 0.000 0.000 0.271 190 R C 0.614 176.922 176.300 0.013 0.000 1.056 190 R CA 0.125 56.236 56.100 0.018 0.000 1.117 190 R CB 0.920 31.229 30.300 0.014 0.000 1.085 190 R HN 0.215 nan 8.270 nan 0.000 0.530 191 S N 0.527 116.233 115.700 0.009 0.000 2.528 191 S HA 0.087 4.557 4.470 0.000 0.000 0.277 191 S C 0.753 175.347 174.600 -0.010 0.000 1.297 191 S CA -0.784 57.414 58.200 -0.004 0.000 1.052 191 S CB 0.610 63.809 63.200 -0.002 0.000 0.917 191 S HN 0.481 nan 8.310 nan 0.000 0.492 192 V N 3.773 123.672 119.914 -0.026 0.000 3.099 192 V HA 0.458 4.578 4.120 0.000 0.000 0.356 192 V C 0.665 176.723 176.094 -0.060 0.000 1.364 192 V CA -0.661 61.623 62.300 -0.027 0.000 1.229 192 V CB -0.897 30.911 31.823 -0.025 0.000 1.227 192 V HN 0.807 nan 8.190 nan 0.000 0.493 193 R N 0.671 121.096 120.500 -0.126 0.000 2.570 193 R HA 0.238 4.579 4.340 0.000 0.000 0.277 193 R C 0.139 176.281 176.300 -0.263 0.000 1.039 193 R CA 0.578 56.461 56.100 -0.363 0.000 1.065 193 R CB -0.081 29.881 30.300 -0.564 0.000 0.964 193 R HN 0.528 nan 8.270 nan 0.000 0.428 194 F N 1.201 121.158 119.950 0.012 0.000 2.699 194 F HA -0.303 4.224 4.527 0.000 0.000 0.343 194 F C 0.707 176.505 175.800 -0.003 0.000 0.633 194 F CA 0.124 58.128 58.000 0.007 0.000 1.365 194 F CB -1.222 37.780 39.000 0.002 0.000 1.795 194 F HN 0.519 nan 8.300 nan 0.000 0.304 195 L N -0.379 120.905 121.223 0.102 0.000 2.556 195 L HA 0.269 4.609 4.340 0.000 0.000 0.226 195 L C 0.840 177.739 176.870 0.048 0.000 1.089 195 L CA 0.489 55.350 54.840 0.034 0.000 0.864 195 L CB 0.409 42.457 42.059 -0.018 0.000 1.067 195 L HN 0.117 nan 8.230 nan 0.000 0.477 196 V N -4.703 115.248 119.914 0.062 0.000 3.040 196 V HA 0.629 4.749 4.120 0.000 0.000 0.312 196 V C -2.760 173.374 176.094 0.067 0.000 1.115 196 V CA -2.620 59.734 62.300 0.089 0.000 0.998 196 V CB 1.446 33.316 31.823 0.077 0.000 1.042 196 V HN -0.187 nan 8.190 nan 0.000 0.433 197 P HA 0.155 nan 4.420 nan 0.000 0.268 197 P C 0.082 177.396 177.300 0.023 0.000 1.208 197 P CA 0.238 63.370 63.100 0.053 0.000 0.777 197 P CB 0.477 32.201 31.700 0.040 0.000 0.875 198 D N 1.667 122.076 120.400 0.015 0.000 2.116 198 D HA -0.206 4.434 4.640 0.000 0.000 0.193 198 D C 1.969 178.272 176.300 0.005 0.000 0.998 198 D CA 2.149 56.140 54.000 -0.014 0.000 0.836 198 D CB -0.635 40.169 40.800 0.006 0.000 0.951 198 D HN 0.367 nan 8.370 nan 0.000 0.449 199 A N 0.320 123.154 122.820 0.022 0.000 1.873 199 A HA -0.204 4.116 4.320 0.000 0.000 0.218 199 A C 2.576 180.198 177.584 0.063 0.000 1.193 199 A CA 1.898 53.958 52.037 0.037 0.000 0.629 199 A CB -0.899 18.113 19.000 0.020 0.000 0.826 199 A HN 0.177 nan 8.150 nan 0.000 0.447 200 V N 0.071 120.012 119.914 0.045 0.000 2.307 200 V HA -0.227 3.893 4.120 0.000 0.000 0.245 200 V C 2.468 178.624 176.094 0.104 0.000 1.045 200 V CA 1.668 64.009 62.300 0.068 0.000 1.024 200 V CB -0.786 31.062 31.823 0.042 0.000 0.651 200 V HN 0.608 nan 8.190 nan 0.000 0.449 201 L N 0.671 121.922 121.223 0.048 0.000 2.034 201 L HA -0.277 4.063 4.340 0.000 0.000 0.217 201 L C 2.369 179.258 176.870 0.031 0.000 1.077 201 L CA 2.387 57.236 54.840 0.015 0.000 0.769 201 L CB -0.757 41.262 42.059 -0.066 0.000 0.890 201 L HN 0.464 nan 8.230 nan 0.000 0.435 202 N N -1.280 117.443 118.700 0.040 0.000 2.331 202 N HA -0.195 4.545 4.740 0.000 0.000 0.180 202 N C 1.592 177.149 175.510 0.079 0.000 1.019 202 N CA 0.911 53.979 53.050 0.030 0.000 0.881 202 N CB -0.422 38.081 38.487 0.027 0.000 0.972 202 N HN 0.431 nan 8.380 nan 0.000 0.435 203 Y N 1.719 122.041 120.300 0.037 0.000 2.133 203 Y HA -0.029 4.521 4.550 0.000 0.000 0.287 203 Y C 2.161 178.128 175.900 0.112 0.000 1.134 203 Y CA 1.331 59.494 58.100 0.105 0.000 1.133 203 Y CB -0.314 38.171 38.460 0.043 0.000 0.987 203 Y HN -0.078 nan 8.280 nan 0.000 0.502 204 I N 0.284 121.012 120.570 0.262 0.000 2.194 204 I HA -0.343 3.827 4.170 0.000 0.000 0.246 204 I C 2.150 178.263 176.117 -0.007 0.000 1.093 204 I CA 1.909 63.310 61.300 0.169 0.000 1.355 204 I CB -0.465 37.657 38.000 0.203 0.000 1.046 204 I HN 0.400 nan 8.210 nan 0.000 0.413 205 E N 0.916 121.077 120.200 -0.065 0.000 2.072 205 E HA -0.126 4.224 4.350 0.000 0.000 0.190 205 E C 2.337 178.661 176.600 -0.460 0.000 0.982 205 E CA 1.201 57.475 56.400 -0.210 0.000 0.803 205 E CB -0.139 29.482 29.700 -0.133 0.000 0.755 205 E HN 0.508 nan 8.360 nan 0.000 0.453 206 A N 0.965 123.591 122.820 -0.323 0.000 2.014 206 A HA -0.132 4.188 4.320 0.000 0.000 0.218 206 A C 1.216 178.513 177.584 -0.478 0.000 1.163 206 A CA 1.228 53.027 52.037 -0.398 0.000 0.652 206 A CB -0.415 18.404 19.000 -0.302 0.000 0.808 206 A HN 0.196 nan 8.150 nan 0.000 0.449 207 H N -1.977 116.870 119.070 -0.372 0.000 2.652 207 H HA 0.201 4.757 4.556 0.000 0.000 0.274 207 H C -0.333 174.979 175.328 -0.026 0.000 1.021 207 H CA -0.023 55.898 56.048 -0.213 0.000 1.187 207 H CB 0.045 29.564 29.762 -0.405 0.000 1.505 207 H HN 0.594 nan 8.280 nan 0.000 0.530 208 H N 0.060 119.128 119.070 -0.003 0.000 2.692 208 H HA -0.168 4.388 4.556 0.000 0.000 0.316 208 H C -0.241 175.098 175.328 0.018 0.000 1.176 208 H CA 0.337 56.389 56.048 0.008 0.000 1.142 208 H CB -1.770 27.985 29.762 -0.011 0.000 1.475 208 H HN 0.376 nan 8.280 nan 0.000 0.423 209 L N 0.051 121.316 121.223 0.069 0.000 2.452 209 L HA 0.005 4.345 4.340 0.000 0.000 0.267 209 L C 1.333 178.258 176.870 0.092 0.000 1.188 209 L CA 0.020 54.842 54.840 -0.029 0.000 0.821 209 L CB 0.139 42.140 42.059 -0.096 0.000 1.102 209 L HN 0.394 nan 8.230 nan 0.000 0.470 210 Y N -0.747 119.594 120.300 0.068 0.000 4.409 210 Y HA -0.273 4.277 4.550 -0.000 0.000 0.228 210 Y C 1.039 176.970 175.900 0.052 0.000 1.108 210 Y CA 0.106 58.240 58.100 0.055 0.000 1.955 210 Y CB -1.433 37.059 38.460 0.054 0.000 1.615 210 Y HN 0.569 nan 8.280 nan 0.000 0.665 211 R N 0.875 121.469 120.500 0.156 0.000 2.774 211 R HA 0.524 4.864 4.340 0.000 0.000 0.269 211 R C 0.669 177.023 176.300 0.091 0.000 1.068 211 R CA 0.313 56.484 56.100 0.119 0.000 1.180 211 R CB 0.362 30.723 30.300 0.102 0.000 1.077 211 R HN 0.285 nan 8.270 nan 0.000 0.513 212 A N 3.424 126.286 122.820 0.070 0.000 2.450 212 A HA 0.277 4.597 4.320 0.000 0.000 0.255 212 A C -1.720 175.888 177.584 0.039 0.000 1.096 212 A CA -1.165 50.904 52.037 0.053 0.000 0.778 212 A CB -0.307 18.718 19.000 0.042 0.000 1.031 212 A HN 0.512 nan 8.150 nan 0.000 0.494 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.113 63.100 0.022 0.000 0.800 213 P CB 0.000 31.714 31.700 0.023 0.000 0.726