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 3qed_1_A DATA FIRST_RESID 29 DATA SEQUENCE AENPIFTDVF TADPAALVHK GRVYLYAGRD EAPDNTTFFV XNEWLVYSSD DATA SEQUENCE DXANWEAHGP GLRAKDFTWA KGDAWASQVI ERNGKFYWYV TVRHDDTKPG DATA SEQUENCE FAIGVAVGDS PIGPFKDALG KALITNDXTT DTPIDWDDID PSVFIDDDGQ DATA SEQUENCE AYLFWGNTRP RYAKLKKNXV ELDGPIRAIE GLPEFTEAIW VHKYQDNYYL DATA SEQUENCE SYAXGFPEKI GYAXGKSIKG PWVYKGILNE VAGNTPTNHQ AIIEFNNKHY DATA SEQUENCE FIYHTGAGRP DGGQYRRSVS IDELFYNPDG TIKRIVXTTE GVAPNKS 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.578 177.584 -0.010 0.000 1.274 29 A CA 0.000 52.042 52.037 0.009 0.000 0.836 29 A CB 0.000 19.018 19.000 0.029 0.000 0.831 30 E N 1.327 121.517 120.200 -0.017 0.000 2.708 30 E HA 0.031 4.381 4.350 0.000 0.000 0.260 30 E C 0.049 176.609 176.600 -0.066 0.000 0.937 30 E CA 0.330 56.712 56.400 -0.029 0.000 0.953 30 E CB 0.318 30.002 29.700 -0.027 0.000 0.915 30 E HN 0.500 nan 8.360 nan 0.000 0.487 31 N N 3.611 122.272 118.700 -0.066 0.000 2.518 31 N HA 0.256 4.996 4.740 0.000 0.000 0.283 31 N C -2.346 173.105 175.510 -0.098 0.000 1.119 31 N CA -1.877 51.103 53.050 -0.116 0.000 0.983 31 N CB 0.541 38.972 38.487 -0.094 0.000 1.139 31 N HN 0.291 nan 8.380 nan 0.000 0.465 32 P HA 0.217 nan 4.420 nan 0.000 0.274 32 P C 1.042 178.158 177.300 -0.306 0.000 1.237 32 P CA -0.441 62.519 63.100 -0.233 0.000 0.793 32 P CB 0.728 32.320 31.700 -0.180 0.000 0.977 33 I N -2.660 117.583 120.570 -0.544 0.000 2.716 33 I HA 0.123 4.293 4.170 0.000 0.000 0.259 33 I C -0.239 175.454 176.117 -0.707 0.000 1.172 33 I CA 0.985 61.857 61.300 -0.714 0.000 1.478 33 I CB -0.269 37.096 38.000 -1.058 0.000 1.104 33 I HN -0.076 nan 8.210 nan 0.000 0.439 34 F N 1.668 121.443 119.950 -0.292 0.000 2.507 34 F HA 0.432 4.959 4.527 0.000 0.000 0.325 34 F C 1.030 176.710 175.800 -0.200 0.000 1.116 34 F CA -1.179 56.668 58.000 -0.254 0.000 0.930 34 F CB 1.619 40.406 39.000 -0.355 0.000 1.146 34 F HN -0.103 nan 8.300 nan 0.000 0.447 35 T N -3.931 110.636 114.554 0.022 0.000 3.040 35 T HA 0.120 4.470 4.350 0.000 0.000 0.266 35 T C 0.515 175.137 174.700 -0.130 0.000 1.005 35 T CA -0.021 62.025 62.100 -0.089 0.000 0.906 35 T CB -0.058 68.766 68.868 -0.074 0.000 1.082 35 T HN 0.310 nan 8.240 nan 0.000 0.531 36 D N 1.902 122.261 120.400 -0.069 0.000 2.348 36 D HA 0.198 4.838 4.640 0.000 0.000 0.211 36 D C 0.864 177.089 176.300 -0.125 0.000 0.998 36 D CA 0.560 54.510 54.000 -0.083 0.000 0.873 36 D CB 1.061 41.844 40.800 -0.028 0.000 0.925 36 D HN 0.586 nan 8.370 nan 0.000 0.524 37 V N -2.752 117.076 119.914 -0.144 0.000 3.147 37 V HA 0.531 4.651 4.120 0.000 0.000 0.306 37 V C -0.782 175.187 176.094 -0.209 0.000 1.209 37 V CA -1.282 60.932 62.300 -0.142 0.000 1.023 37 V CB 1.506 33.327 31.823 -0.005 0.000 1.059 37 V HN -0.266 nan 8.190 nan 0.000 0.435 38 F N 0.983 120.947 119.950 0.024 0.000 2.375 38 F HA 0.770 5.297 4.527 -0.000 0.000 0.333 38 F C 0.840 176.651 175.800 0.018 0.000 1.104 38 F CA 0.255 58.260 58.000 0.008 0.000 1.149 38 F CB 1.706 40.699 39.000 -0.011 0.000 1.190 38 F HN 0.847 nan 8.300 nan 0.000 0.533 39 T N 1.611 116.293 114.554 0.213 0.000 3.295 39 T HA 0.754 5.104 4.350 0.000 0.000 0.331 39 T C -1.311 173.439 174.700 0.084 0.000 1.142 39 T CA -0.375 61.814 62.100 0.148 0.000 1.078 39 T CB 0.675 69.658 68.868 0.191 0.000 1.150 39 T HN 0.981 nan 8.240 nan 0.000 0.465 40 A N 3.354 126.219 122.820 0.075 0.000 2.564 40 A HA 0.810 5.130 4.320 0.000 0.000 0.288 40 A C -0.831 176.850 177.584 0.161 0.000 1.164 40 A CA -0.546 51.520 52.037 0.048 0.000 0.712 40 A CB 0.912 19.793 19.000 -0.197 0.000 1.303 40 A HN 0.830 nan 8.150 nan 0.000 0.418 41 D N -0.130 120.433 120.400 0.273 0.000 2.737 41 D HA -0.099 4.541 4.640 0.000 0.000 0.238 41 D C -2.374 173.935 176.300 0.014 0.000 1.157 41 D CA 1.254 55.163 54.000 -0.153 0.000 0.694 41 D CB -1.485 39.170 40.800 -0.241 0.000 1.021 41 D HN 0.379 nan 8.370 nan 0.000 0.420 42 P HA 0.395 nan 4.420 nan 0.000 0.271 42 P C -0.779 176.605 177.300 0.141 0.000 1.218 42 P CA -0.213 62.941 63.100 0.089 0.000 0.780 42 P CB 1.411 33.080 31.700 -0.052 0.000 0.901 43 A N 1.677 124.624 122.820 0.211 0.000 2.422 43 A HA 0.784 5.104 4.320 0.000 0.000 0.302 43 A C -0.972 176.807 177.584 0.325 0.000 1.041 43 A CA -0.483 51.740 52.037 0.309 0.000 0.708 43 A CB 1.725 20.959 19.000 0.390 0.000 1.257 43 A HN 0.636 nan 8.150 nan 0.000 0.414 44 A N 0.899 123.927 122.820 0.346 0.000 2.530 44 A HA 0.982 5.302 4.320 0.000 0.000 0.288 44 A C -1.234 176.611 177.584 0.436 0.000 1.172 44 A CA -0.471 51.769 52.037 0.339 0.000 0.733 44 A CB 1.473 20.565 19.000 0.154 0.000 1.320 44 A HN 2.251 nan 8.150 nan 0.000 0.419 45 L N -0.292 121.161 121.223 0.382 0.000 2.643 45 L HA 0.626 4.966 4.340 0.000 0.000 0.256 45 L C -2.035 175.052 176.870 0.361 0.000 0.931 45 L CA -0.679 54.402 54.840 0.402 0.000 0.895 45 L CB 1.728 44.060 42.059 0.454 0.000 1.430 45 L HN 0.589 nan 8.230 nan 0.000 0.419 46 V N 2.916 123.039 119.914 0.349 0.000 2.435 46 V HA 0.584 4.704 4.120 0.000 0.000 0.290 46 V C -1.077 175.285 176.094 0.447 0.000 1.030 46 V CA -0.318 62.178 62.300 0.326 0.000 0.881 46 V CB 1.572 33.576 31.823 0.303 0.000 0.983 46 V HN 0.840 nan 8.190 nan 0.000 0.445 47 H N 3.366 122.654 119.070 0.364 0.000 2.947 47 H HA 0.382 4.938 4.556 0.000 0.000 0.354 47 H C -0.170 175.348 175.328 0.318 0.000 1.085 47 H CA -0.789 55.472 56.048 0.355 0.000 1.253 47 H CB 1.078 31.083 29.762 0.405 0.000 1.757 47 H HN 0.597 nan 8.280 nan 0.000 0.523 48 K N 3.946 124.200 120.400 -0.244 0.000 3.311 48 K HA -0.249 4.071 4.320 0.000 0.000 0.270 48 K C 0.882 177.524 176.600 0.070 0.000 0.927 48 K CA 1.076 57.277 56.287 -0.144 0.000 0.706 48 K CB -1.496 30.868 32.500 -0.226 0.000 1.418 48 K HN 1.172 nan 8.250 nan 0.000 0.459 49 G N -0.397 108.487 108.800 0.140 0.000 2.184 49 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 49 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 49 G C 0.045 175.101 174.900 0.259 0.000 0.975 49 G CA 0.751 45.978 45.100 0.211 0.000 0.642 49 G HN 0.439 nan 8.290 nan 0.000 0.536 50 R N -0.582 120.005 120.500 0.144 0.000 2.664 50 R HA 0.600 4.940 4.340 0.000 0.000 0.286 50 R C -0.450 175.673 176.300 -0.295 0.000 0.967 50 R CA -0.814 55.210 56.100 -0.126 0.000 0.933 50 R CB 2.370 32.538 30.300 -0.221 0.000 1.146 50 R HN 0.050 nan 8.270 nan 0.000 0.468 51 V N 3.744 123.283 119.914 -0.626 0.000 2.406 51 V HA 0.201 4.321 4.120 0.000 0.000 0.272 51 V C -0.822 175.066 176.094 -0.343 0.000 1.043 51 V CA -0.361 61.662 62.300 -0.462 0.000 0.915 51 V CB 0.485 31.934 31.823 -0.623 0.000 0.988 51 V HN 0.552 nan 8.190 nan 0.000 0.466 52 Y N 5.307 125.622 120.300 0.025 0.000 2.326 52 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 52 Y C 0.018 175.847 175.900 -0.117 0.000 1.023 52 Y CA -0.357 57.706 58.100 -0.062 0.000 1.143 52 Y CB 1.536 39.921 38.460 -0.126 0.000 1.183 52 Y HN 0.534 nan 8.280 nan 0.000 0.485 53 L N 4.970 126.132 121.223 -0.101 0.000 2.333 53 L HA 0.597 4.937 4.340 0.000 0.000 0.280 53 L C -1.793 174.905 176.870 -0.288 0.000 1.004 53 L CA -0.573 54.198 54.840 -0.116 0.000 0.820 53 L CB 0.760 42.706 42.059 -0.188 0.000 1.247 53 L HN 0.537 nan 8.230 nan 0.000 0.416 54 Y N 3.984 124.337 120.300 0.087 0.000 2.393 54 Y HA 0.837 5.387 4.550 0.000 0.000 0.341 54 Y C 0.168 176.202 175.900 0.223 0.000 0.988 54 Y CA -0.563 57.601 58.100 0.106 0.000 1.078 54 Y CB 2.146 40.514 38.460 -0.153 0.000 1.203 54 Y HN 0.687 nan 8.280 nan 0.000 0.453 55 A N 1.172 124.284 122.820 0.487 0.000 2.594 55 A HA 0.780 5.100 4.320 0.000 0.000 0.295 55 A C -0.398 177.496 177.584 0.516 0.000 1.071 55 A CA -0.371 51.918 52.037 0.420 0.000 0.685 55 A CB 0.915 20.088 19.000 0.290 0.000 1.285 55 A HN 0.906 nan 8.150 nan 0.000 0.405 56 G N -0.079 108.961 108.800 0.400 0.000 2.528 56 G HA2 0.551 4.511 3.960 0.000 0.000 0.289 56 G HA3 0.551 4.511 3.960 0.000 0.000 0.289 56 G C -0.221 174.731 174.900 0.087 0.000 1.192 56 G CA -0.524 44.677 45.100 0.168 0.000 0.921 56 G HN 0.760 nan 8.290 nan 0.000 0.512 57 R N 0.873 121.364 120.500 -0.015 0.000 2.422 57 R HA 0.165 4.505 4.340 0.000 0.000 0.307 57 R C -1.379 174.937 176.300 0.027 0.000 1.004 57 R CA -0.627 55.494 56.100 0.035 0.000 0.882 57 R CB 0.943 31.262 30.300 0.032 0.000 1.164 57 R HN 0.420 nan 8.270 nan 0.000 0.489 58 D N 3.576 124.020 120.400 0.074 0.000 2.346 58 D HA 0.023 4.663 4.640 0.000 0.000 0.260 58 D C 0.140 176.498 176.300 0.097 0.000 1.252 58 D CA 0.504 54.544 54.000 0.065 0.000 0.895 58 D CB 1.194 42.015 40.800 0.035 0.000 1.097 58 D HN 0.548 nan 8.370 nan 0.000 0.489 59 E N 0.649 120.881 120.200 0.053 0.000 2.499 59 E HA 0.208 4.558 4.350 0.000 0.000 0.199 59 E C 0.057 176.676 176.600 0.032 0.000 1.016 59 E CA -0.358 56.077 56.400 0.058 0.000 0.933 59 E CB 0.773 30.491 29.700 0.031 0.000 1.050 59 E HN 0.392 nan 8.360 nan 0.000 0.462 60 A N 2.260 125.079 122.820 -0.001 0.000 2.401 60 A HA 0.191 4.511 4.320 0.000 0.000 0.259 60 A C -1.325 176.245 177.584 -0.023 0.000 1.103 60 A CA -1.096 50.924 52.037 -0.027 0.000 0.789 60 A CB 0.176 19.139 19.000 -0.062 0.000 1.035 60 A HN 0.001 nan 8.150 nan 0.000 0.491 61 P HA -0.036 nan 4.420 nan 0.000 0.223 61 P C -0.304 176.990 177.300 -0.010 0.000 1.151 61 P CA 1.459 64.562 63.100 0.005 0.000 0.787 61 P CB -0.136 31.570 31.700 0.009 0.000 0.788 62 D N -2.987 117.404 120.400 -0.015 0.000 2.639 62 D HA 0.149 4.789 4.640 0.000 0.000 0.271 62 D C -0.097 176.216 176.300 0.023 0.000 1.254 62 D CA -0.815 53.178 54.000 -0.013 0.000 0.810 62 D CB -0.344 40.461 40.800 0.008 0.000 1.351 62 D HN -0.373 nan 8.370 nan 0.000 0.427 63 N N -0.781 117.904 118.700 -0.025 0.000 2.322 63 N HA 0.091 4.831 4.740 0.000 0.000 0.216 63 N C -0.002 175.497 175.510 -0.019 0.000 1.144 63 N CA 0.212 53.211 53.050 -0.086 0.000 0.830 63 N CB 0.627 38.987 38.487 -0.212 0.000 1.034 63 N HN 0.491 nan 8.380 nan 0.000 0.484 64 T N -1.526 113.115 114.554 0.144 0.000 3.058 64 T HA 0.082 4.432 4.350 0.000 0.000 0.278 64 T C 1.372 176.179 174.700 0.179 0.000 0.974 64 T CA 0.338 62.510 62.100 0.120 0.000 0.893 64 T CB 0.497 69.389 68.868 0.039 0.000 1.138 64 T HN 0.347 nan 8.240 nan 0.000 0.529 65 T N -0.859 113.815 114.554 0.201 0.000 3.518 65 T HA 0.548 4.898 4.350 0.000 0.000 0.211 65 T C -0.285 174.358 174.700 -0.096 0.000 0.940 65 T CA -0.150 61.986 62.100 0.059 0.000 1.307 65 T CB 0.462 69.329 68.868 -0.001 0.000 1.392 65 T HN 0.095 nan 8.240 nan 0.000 0.382 66 F N -0.012 119.433 119.950 -0.841 0.000 2.770 66 F HA 0.543 5.070 4.527 -0.000 0.000 0.313 66 F C -1.837 173.218 175.800 -1.242 0.000 1.154 66 F CA -2.872 54.314 58.000 -1.356 0.000 0.923 66 F CB 0.782 39.504 39.000 -0.463 0.000 1.301 66 F HN 0.210 nan 8.300 nan 0.000 0.449 67 F N 2.915 121.942 119.950 -1.538 0.000 2.642 67 F HA 0.376 4.903 4.527 0.000 0.000 0.371 67 F C 0.476 176.091 175.800 -0.309 0.000 1.120 67 F CA 0.437 57.972 58.000 -0.775 0.000 1.331 67 F CB -0.337 38.191 39.000 -0.786 0.000 1.044 67 F HN 0.185 nan 8.300 nan 0.000 0.594 71 E N -0.150 119.828 120.200 -0.370 0.000 2.383 71 E HA 0.357 4.707 4.350 0.000 0.000 0.275 71 E C -1.217 175.180 176.600 -0.338 0.000 0.918 71 E CA -0.795 55.416 56.400 -0.316 0.000 0.764 71 E CB 1.873 31.510 29.700 -0.104 0.000 1.252 71 E HN -0.064 nan 8.360 nan 0.000 0.449 72 W N 2.236 123.552 121.300 0.027 0.000 2.496 72 W HA 0.495 5.155 4.660 -0.000 0.000 0.327 72 W C -0.393 176.252 176.519 0.210 0.000 1.086 72 W CA -0.822 56.620 57.345 0.161 0.000 1.222 72 W CB 1.534 31.135 29.460 0.234 0.000 1.304 72 W HN 0.367 nan 8.180 nan 0.000 0.547 73 L N 2.279 123.763 121.223 0.435 0.000 2.342 73 L HA 0.632 4.972 4.340 0.000 0.000 0.271 73 L C -0.278 176.673 176.870 0.134 0.000 1.008 73 L CA -1.181 53.765 54.840 0.177 0.000 0.818 73 L CB 1.777 43.862 42.059 0.043 0.000 1.296 73 L HN -0.046 nan 8.230 nan 0.000 0.427 74 V N 1.907 121.745 119.914 -0.127 0.000 2.555 74 V HA 0.516 4.636 4.120 0.000 0.000 0.302 74 V C -1.120 174.758 176.094 -0.360 0.000 1.038 74 V CA -0.649 61.549 62.300 -0.171 0.000 0.887 74 V CB 1.711 33.517 31.823 -0.029 0.000 0.991 74 V HN 0.470 nan 8.190 nan 0.000 0.434 75 Y N 1.416 121.680 120.300 -0.060 0.000 2.553 75 Y HA 0.721 5.271 4.550 0.000 0.000 0.347 75 Y C 0.199 176.251 175.900 0.253 0.000 1.019 75 Y CA -0.710 57.454 58.100 0.107 0.000 1.032 75 Y CB 2.553 40.980 38.460 -0.056 0.000 1.284 75 Y HN 0.675 nan 8.280 nan 0.000 0.466 76 S N 0.476 116.475 115.700 0.498 0.000 2.540 76 S HA 0.816 5.286 4.470 0.000 0.000 0.275 76 S C -1.175 173.362 174.600 -0.106 0.000 1.123 76 S CA -0.669 57.592 58.200 0.100 0.000 0.907 76 S CB 1.970 65.007 63.200 -0.272 0.000 1.081 76 S HN 0.665 nan 8.310 nan 0.000 0.476 77 S N 0.296 115.658 115.700 -0.563 0.000 2.570 77 S HA 0.528 4.998 4.470 0.000 0.000 0.286 77 S C -0.310 173.941 174.600 -0.582 0.000 1.099 77 S CA -0.498 57.190 58.200 -0.854 0.000 0.913 77 S CB 1.953 64.031 63.200 -1.870 0.000 1.085 77 S HN 0.782 nan 8.310 nan 0.000 0.480 78 D N 0.987 121.148 120.400 -0.399 0.000 2.271 78 D HA 0.178 4.818 4.640 0.000 0.000 0.206 78 D C -0.057 176.235 176.300 -0.014 0.000 0.967 78 D CA 0.999 54.903 54.000 -0.160 0.000 0.867 78 D CB 0.242 40.968 40.800 -0.124 0.000 0.960 78 D HN 0.761 nan 8.370 nan 0.000 0.509 82 N N -0.095 118.373 118.700 -0.386 0.000 2.424 82 N HA 0.448 5.188 4.740 0.000 0.000 0.271 82 N C -1.716 173.548 175.510 -0.410 0.000 0.985 82 N CA 0.097 52.997 53.050 -0.249 0.000 0.921 82 N CB 0.910 39.310 38.487 -0.146 0.000 1.149 82 N HN 0.455 nan 8.380 nan 0.000 0.492 83 W N 0.963 122.272 121.300 0.015 0.000 2.475 83 W HA 0.269 4.929 4.660 -0.000 0.000 0.317 83 W C 0.637 177.198 176.519 0.070 0.000 1.046 83 W CA -0.697 56.696 57.345 0.079 0.000 1.215 83 W CB 1.249 30.859 29.460 0.250 0.000 1.335 83 W HN 0.318 nan 8.180 nan 0.000 0.471 84 E N 2.442 122.761 120.200 0.198 0.000 2.146 84 E HA 0.529 4.879 4.350 0.000 0.000 0.282 84 E C -0.567 175.950 176.600 -0.138 0.000 0.989 84 E CA -0.509 55.872 56.400 -0.031 0.000 0.799 84 E CB 0.972 30.557 29.700 -0.191 0.000 1.088 84 E HN 0.526 nan 8.360 nan 0.000 0.397 85 A N 5.739 128.468 122.820 -0.151 0.000 2.343 85 A HA 0.150 4.470 4.320 0.000 0.000 0.305 85 A C 0.050 177.377 177.584 -0.427 0.000 1.308 85 A CA -0.428 51.418 52.037 -0.318 0.000 0.949 85 A CB 0.066 18.958 19.000 -0.180 0.000 1.148 85 A HN 0.781 nan 8.150 nan 0.000 0.545 86 H N 2.914 121.820 119.070 -0.273 0.000 2.533 86 H HA 0.222 4.778 4.556 0.000 0.000 0.271 86 H C 1.548 176.773 175.328 -0.171 0.000 1.000 86 H CA 0.777 56.730 56.048 -0.159 0.000 1.149 86 H CB -0.040 29.671 29.762 -0.085 0.000 1.375 86 H HN 1.128 nan 8.280 nan 0.000 0.582 87 G N 1.741 110.421 108.800 -0.200 0.000 2.698 87 G HA2 -0.244 3.716 3.960 0.000 0.000 0.233 87 G HA3 -0.244 3.716 3.960 0.000 0.000 0.233 87 G C -2.549 172.311 174.900 -0.066 0.000 1.352 87 G CA -1.053 43.964 45.100 -0.138 0.000 0.879 87 G HN 0.134 nan 8.290 nan 0.000 0.567 88 P HA 0.323 nan 4.420 nan 0.000 0.266 88 P C 0.888 178.284 177.300 0.161 0.000 1.195 88 P CA 1.090 64.235 63.100 0.076 0.000 0.768 88 P CB 0.730 32.458 31.700 0.046 0.000 0.838 89 G N 1.517 110.492 108.800 0.291 0.000 2.848 89 G HA2 0.350 4.310 3.960 0.000 0.000 0.213 89 G HA3 0.350 4.310 3.960 0.000 0.000 0.213 89 G C -0.477 174.610 174.900 0.313 0.000 1.101 89 G CA 0.325 45.687 45.100 0.437 0.000 0.778 89 G HN 0.454 nan 8.290 nan 0.000 0.536 90 L N 0.766 122.077 121.223 0.147 0.000 2.735 90 L HA 0.472 4.812 4.340 0.000 0.000 0.258 90 L C -1.364 175.599 176.870 0.156 0.000 0.920 90 L CA -0.794 54.048 54.840 0.004 0.000 0.958 90 L CB 1.564 43.320 42.059 -0.504 0.000 1.499 90 L HN 0.090 nan 8.230 nan 0.000 0.441 91 R N 3.412 123.947 120.500 0.057 0.000 2.604 91 R HA 0.757 5.097 4.340 0.000 0.000 0.287 91 R C 0.685 177.021 176.300 0.060 0.000 0.970 91 R CA -0.226 55.866 56.100 -0.013 0.000 0.946 91 R CB 1.483 31.745 30.300 -0.064 0.000 1.127 91 R HN 0.761 nan 8.270 nan 0.000 0.473 92 A N 1.932 124.713 122.820 -0.065 0.000 1.933 92 A HA -0.192 4.128 4.320 0.000 0.000 0.218 92 A C 1.905 179.522 177.584 0.055 0.000 1.175 92 A CA 1.502 53.589 52.037 0.084 0.000 0.628 92 A CB -0.240 18.675 19.000 -0.141 0.000 0.814 92 A HN 0.648 nan 8.150 nan 0.000 0.444 93 K N 0.079 120.438 120.400 -0.067 0.000 2.515 93 K HA -0.067 4.253 4.320 0.000 0.000 0.196 93 K C 0.642 177.154 176.600 -0.147 0.000 1.038 93 K CA 0.829 57.050 56.287 -0.109 0.000 0.967 93 K CB -0.137 32.302 32.500 -0.102 0.000 0.780 93 K HN 0.373 nan 8.250 nan 0.000 0.483 94 D N -0.389 119.898 120.400 -0.187 0.000 2.350 94 D HA -0.108 4.532 4.640 0.000 0.000 0.216 94 D C -0.429 175.538 176.300 -0.556 0.000 0.968 94 D CA 0.735 54.523 54.000 -0.353 0.000 0.894 94 D CB 0.032 40.576 40.800 -0.427 0.000 0.909 94 D HN 0.114 nan 8.370 nan 0.000 0.520 95 F N 0.828 120.578 119.950 -0.334 0.000 2.375 95 F HA 0.119 4.646 4.527 0.000 0.000 0.362 95 F C 2.007 177.452 175.800 -0.592 0.000 1.129 95 F CA -0.559 57.085 58.000 -0.593 0.000 1.154 95 F CB 0.875 39.210 39.000 -1.109 0.000 1.205 95 F HN -0.213 nan 8.300 nan 0.000 0.513 96 T N -0.152 114.274 114.554 -0.212 0.000 2.685 96 T HA -0.271 4.079 4.350 0.000 0.000 0.268 96 T C 1.587 176.232 174.700 -0.091 0.000 1.034 96 T CA 1.512 63.557 62.100 -0.092 0.000 1.149 96 T CB -0.457 68.434 68.868 0.040 0.000 0.860 96 T HN 0.785 nan 8.240 nan 0.000 0.449 97 W N 2.279 123.560 121.300 -0.032 0.000 3.077 97 W HA 0.654 5.314 4.660 -0.000 0.000 0.245 97 W C 0.423 176.751 176.519 -0.318 0.000 1.316 97 W CA -0.656 56.589 57.345 -0.168 0.000 1.537 97 W CB -0.720 28.619 29.460 -0.202 0.000 1.131 97 W HN 0.377 nan 8.180 nan 0.000 0.695 98 A N 1.834 124.305 122.820 -0.582 0.000 2.303 98 A HA 0.343 4.663 4.320 0.000 0.000 0.317 98 A C 1.084 178.501 177.584 -0.279 0.000 1.149 98 A CA -0.564 51.150 52.037 -0.539 0.000 0.822 98 A CB 1.570 20.141 19.000 -0.714 0.000 1.131 98 A HN 0.130 nan 8.150 nan 0.000 0.493 99 K N 0.783 121.049 120.400 -0.223 0.000 2.098 99 K HA 0.301 4.621 4.320 0.000 0.000 0.203 99 K C 0.872 177.377 176.600 -0.159 0.000 1.051 99 K CA 1.213 57.406 56.287 -0.158 0.000 0.957 99 K CB 0.096 32.509 32.500 -0.146 0.000 0.738 99 K HN 1.071 nan 8.250 nan 0.000 0.447 100 G N -0.211 108.471 108.800 -0.195 0.000 2.367 100 G HA2 0.068 4.028 3.960 0.000 0.000 0.272 100 G HA3 0.068 4.028 3.960 0.000 0.000 0.272 100 G C -1.751 173.027 174.900 -0.203 0.000 1.271 100 G CA -0.370 44.630 45.100 -0.167 0.000 0.893 100 G HN 0.214 nan 8.290 nan 0.000 0.485 101 D N -0.742 119.560 120.400 -0.164 0.000 4.465 101 D HA 0.014 4.654 4.640 0.000 0.000 0.244 101 D C 0.413 176.610 176.300 -0.173 0.000 1.062 101 D CA 1.110 54.996 54.000 -0.190 0.000 1.227 101 D CB -1.069 39.489 40.800 -0.404 0.000 0.829 101 D HN 1.553 nan 8.370 nan 0.000 0.402 102 A N 2.614 125.342 122.820 -0.153 0.000 3.078 102 A HA 0.332 4.652 4.320 0.000 0.000 0.279 102 A C 0.348 177.977 177.584 0.075 0.000 1.594 102 A CA -0.440 51.310 52.037 -0.479 0.000 1.301 102 A CB 0.065 18.203 19.000 -1.437 0.000 1.162 102 A HN 0.360 nan 8.150 nan 0.000 0.585 103 W N 0.580 121.986 121.300 0.176 0.000 1.870 103 W HA 0.556 5.216 4.660 0.000 0.000 0.428 103 W C 0.983 177.751 176.519 0.415 0.000 1.853 103 W CA -0.918 56.533 57.345 0.176 0.000 2.054 103 W CB 0.037 29.548 29.460 0.085 0.000 1.431 103 W HN 0.612 nan 8.180 nan 0.000 0.739 104 A N 1.330 124.434 122.820 0.474 0.000 2.555 104 A HA 0.408 4.728 4.320 0.000 0.000 0.233 104 A C 0.151 177.999 177.584 0.440 0.000 1.060 104 A CA 0.738 52.992 52.037 0.361 0.000 0.759 104 A CB -0.413 18.732 19.000 0.242 0.000 0.995 104 A HN 0.604 nan 8.150 nan 0.000 0.506 105 S N 0.826 116.767 115.700 0.402 0.000 2.671 105 S HA 0.766 5.236 4.470 0.000 0.000 0.277 105 S C -0.926 173.891 174.600 0.362 0.000 1.165 105 S CA -0.647 57.754 58.200 0.335 0.000 0.822 105 S CB 1.734 65.026 63.200 0.153 0.000 1.150 105 S HN 1.104 nan 8.310 nan 0.000 0.479 106 Q N 0.675 120.667 119.800 0.321 0.000 2.327 106 Q HA 0.579 4.919 4.340 0.000 0.000 0.265 106 Q C -2.185 173.857 176.000 0.069 0.000 0.993 106 Q CA -0.705 55.233 55.803 0.224 0.000 0.885 106 Q CB 2.153 31.078 28.738 0.312 0.000 1.379 106 Q HN 0.735 nan 8.270 nan 0.000 0.408 107 V N 4.626 124.398 119.914 -0.237 0.000 2.547 107 V HA 0.665 4.785 4.120 0.000 0.000 0.299 107 V C -0.210 175.907 176.094 0.039 0.000 1.040 107 V CA -0.612 61.470 62.300 -0.363 0.000 0.913 107 V CB 1.633 32.758 31.823 -1.164 0.000 0.992 107 V HN 0.789 nan 8.190 nan 0.000 0.449 108 I N 2.048 122.733 120.570 0.191 0.000 2.802 108 I HA 0.498 4.668 4.170 0.000 0.000 0.298 108 I C -0.565 175.681 176.117 0.215 0.000 1.176 108 I CA -0.456 60.989 61.300 0.242 0.000 1.025 108 I CB 2.425 40.578 38.000 0.255 0.000 1.243 108 I HN 0.795 nan 8.210 nan 0.000 0.424 109 E N 6.752 126.986 120.200 0.057 0.000 2.216 109 E HA 0.473 4.823 4.350 0.000 0.000 0.279 109 E C -1.067 175.472 176.600 -0.102 0.000 0.997 109 E CA -0.703 55.486 56.400 -0.352 0.000 0.817 109 E CB 1.252 30.625 29.700 -0.545 0.000 1.096 109 E HN 0.502 nan 8.360 nan 0.000 0.393 110 R N 3.838 124.303 120.500 -0.060 0.000 2.508 110 R HA 0.174 4.514 4.340 0.000 0.000 0.283 110 R C -1.096 175.227 176.300 0.039 0.000 1.120 110 R CA -0.273 55.850 56.100 0.039 0.000 0.958 110 R CB 0.488 30.848 30.300 0.100 0.000 1.215 110 R HN 0.906 nan 8.270 nan 0.000 0.427 111 N N 2.573 121.268 118.700 -0.008 0.000 2.756 111 N HA -0.190 4.550 4.740 0.000 0.000 0.248 111 N C 0.469 175.959 175.510 -0.034 0.000 1.062 111 N CA 1.064 54.114 53.050 0.000 0.000 0.696 111 N CB -0.582 37.928 38.487 0.039 0.000 0.946 111 N HN 1.068 nan 8.380 nan 0.000 0.548 112 G N -0.998 107.750 108.800 -0.087 0.000 2.166 112 G HA2 -0.380 3.580 3.960 0.000 0.000 0.260 112 G HA3 -0.380 3.580 3.960 0.000 0.000 0.260 112 G C 0.085 174.884 174.900 -0.168 0.000 0.986 112 G CA 1.198 46.242 45.100 -0.095 0.000 0.683 112 G HN 0.516 nan 8.290 nan 0.000 0.527 113 K N -1.241 118.997 120.400 -0.270 0.000 2.340 113 K HA 0.743 5.063 4.320 0.000 0.000 0.244 113 K C -1.040 175.182 176.600 -0.630 0.000 0.973 113 K CA -0.906 55.173 56.287 -0.347 0.000 0.828 113 K CB 1.293 33.621 32.500 -0.286 0.000 1.226 113 K HN 0.011 nan 8.250 nan 0.000 0.437 114 F N 1.657 121.360 119.950 -0.411 0.000 2.477 114 F HA 0.367 4.894 4.527 -0.000 0.000 0.335 114 F C -0.794 174.796 175.800 -0.349 0.000 1.130 114 F CA -0.645 57.205 58.000 -0.250 0.000 0.948 114 F CB 1.039 39.987 39.000 -0.086 0.000 1.154 114 F HN 0.336 nan 8.300 nan 0.000 0.439 115 Y N 2.142 122.542 120.300 0.167 0.000 2.331 115 Y HA 0.297 4.847 4.550 -0.000 0.000 0.338 115 Y C -0.731 175.107 175.900 -0.104 0.000 0.992 115 Y CA -0.984 57.105 58.100 -0.018 0.000 1.121 115 Y CB 1.307 39.673 38.460 -0.158 0.000 1.184 115 Y HN 0.537 nan 8.280 nan 0.000 0.469 116 W N 5.913 127.039 121.300 -0.291 0.000 2.362 116 W HA 0.396 5.056 4.660 0.000 0.000 0.316 116 W C -1.890 174.382 176.519 -0.412 0.000 1.024 116 W CA -1.958 55.143 57.345 -0.407 0.000 1.270 116 W CB 0.479 29.542 29.460 -0.661 0.000 1.273 116 W HN 0.494 nan 8.180 nan 0.000 0.424 117 Y N 4.904 125.374 120.300 0.284 0.000 2.327 117 Y HA 0.399 4.949 4.550 0.000 0.000 0.336 117 Y C 0.739 176.676 175.900 0.062 0.000 1.035 117 Y CA -0.569 57.616 58.100 0.142 0.000 1.165 117 Y CB 0.885 39.431 38.460 0.143 0.000 1.181 117 Y HN 0.167 nan 8.280 nan 0.000 0.494 118 V N -0.573 119.352 119.914 0.018 0.000 2.864 118 V HA 0.680 4.800 4.120 0.000 0.000 0.314 118 V C -0.278 175.881 176.094 0.107 0.000 1.073 118 V CA -0.927 61.302 62.300 -0.118 0.000 0.956 118 V CB 1.851 33.359 31.823 -0.524 0.000 1.023 118 V HN 0.670 nan 8.190 nan 0.000 0.435 119 T N 3.514 118.244 114.554 0.294 0.000 2.733 119 T HA 0.658 5.008 4.350 0.000 0.000 0.294 119 T C -0.052 174.868 174.700 0.366 0.000 0.956 119 T CA -0.185 62.139 62.100 0.373 0.000 0.987 119 T CB 0.781 69.954 68.868 0.508 0.000 0.920 119 T HN 1.269 nan 8.240 nan 0.000 0.470 120 V N 1.476 121.516 119.914 0.210 0.000 3.126 120 V HA 0.699 4.819 4.120 0.000 0.000 0.314 120 V C -0.301 175.766 176.094 -0.046 0.000 1.138 120 V CA -1.715 60.608 62.300 0.039 0.000 1.034 120 V CB 2.015 33.731 31.823 -0.177 0.000 1.075 120 V HN 0.726 nan 8.190 nan 0.000 0.442 121 R N 1.269 121.557 120.500 -0.352 0.000 2.202 121 R HA 0.312 4.652 4.340 0.000 0.000 0.334 121 R C -0.119 176.019 176.300 -0.270 0.000 1.036 121 R CA -0.543 55.158 56.100 -0.666 0.000 0.878 121 R CB 0.144 29.913 30.300 -0.885 0.000 1.067 121 R HN 1.025 nan 8.270 nan 0.000 0.457 122 H N 2.546 121.526 119.070 -0.150 0.000 2.852 122 H HA -0.049 4.507 4.556 -0.000 0.000 0.362 122 H C -0.236 175.083 175.328 -0.014 0.000 1.122 122 H CA 0.538 56.622 56.048 0.061 0.000 1.419 122 H CB 0.800 30.635 29.762 0.122 0.000 1.401 122 H HN 0.741 nan 8.280 nan 0.000 0.609 123 D N 1.565 122.044 120.400 0.131 0.000 2.384 123 D HA -0.079 4.561 4.640 0.000 0.000 0.244 123 D C 0.465 176.912 176.300 0.245 0.000 1.251 123 D CA -0.386 53.699 54.000 0.142 0.000 0.961 123 D CB 0.489 41.336 40.800 0.079 0.000 1.116 123 D HN 0.371 nan 8.370 nan 0.000 0.484 124 D N -0.488 119.983 120.400 0.118 0.000 2.392 124 D HA -0.082 4.558 4.640 0.000 0.000 0.228 124 D C 1.365 177.708 176.300 0.072 0.000 1.003 124 D CA 0.793 54.839 54.000 0.076 0.000 0.917 124 D CB -0.353 40.471 40.800 0.041 0.000 0.890 124 D HN 0.506 nan 8.370 nan 0.000 0.532 125 T N 0.212 114.838 114.554 0.120 0.000 2.915 125 T HA -0.064 4.286 4.350 0.000 0.000 0.269 125 T C 1.025 175.711 174.700 -0.024 0.000 1.071 125 T CA 0.780 62.925 62.100 0.076 0.000 1.132 125 T CB 0.338 69.291 68.868 0.142 0.000 0.878 125 T HN -0.021 nan 8.240 nan 0.000 0.479 126 K N 1.470 121.801 120.400 -0.114 0.000 2.895 126 K HA 0.325 4.645 4.320 0.000 0.000 0.191 126 K C -3.208 173.271 176.600 -0.202 0.000 1.117 126 K CA -1.924 54.174 56.287 -0.314 0.000 0.988 126 K CB 1.572 33.596 32.500 -0.794 0.000 1.181 126 K HN 0.119 nan 8.250 nan 0.000 0.598 127 P HA 0.160 nan 4.420 nan 0.000 0.266 127 P C 0.314 177.620 177.300 0.011 0.000 1.195 127 P CA 0.798 63.897 63.100 -0.002 0.000 0.768 127 P CB 0.720 32.427 31.700 0.013 0.000 0.838 128 G N 1.334 110.149 108.800 0.025 0.000 2.440 128 G HA2 -0.051 3.909 3.960 0.000 0.000 0.684 128 G HA3 -0.051 3.909 3.960 0.000 0.000 0.684 128 G C -0.974 173.955 174.900 0.049 0.000 1.309 128 G CA -1.128 44.023 45.100 0.085 0.000 0.931 128 G HN 0.230 nan 8.290 nan 0.000 0.612 129 F N 0.651 120.697 119.950 0.160 0.000 2.545 129 F HA 0.474 5.001 4.527 0.000 0.000 0.348 129 F C 1.258 177.166 175.800 0.179 0.000 1.163 129 F CA 1.695 59.784 58.000 0.148 0.000 1.331 129 F CB 1.125 40.232 39.000 0.179 0.000 1.138 129 F HN 1.015 nan 8.300 nan 0.000 0.602 130 A N 3.035 126.067 122.820 0.355 0.000 2.566 130 A HA 0.813 5.133 4.320 0.000 0.000 0.292 130 A C -1.326 176.408 177.584 0.249 0.000 1.112 130 A CA -0.700 51.507 52.037 0.284 0.000 0.707 130 A CB 1.198 20.442 19.000 0.407 0.000 1.302 130 A HN 0.610 nan 8.150 nan 0.000 0.409 131 I N 1.050 121.689 120.570 0.116 0.000 2.378 131 I HA 0.556 4.726 4.170 0.000 0.000 0.291 131 I C 0.700 176.871 176.117 0.090 0.000 0.992 131 I CA -0.205 61.142 61.300 0.078 0.000 1.154 131 I CB 2.058 40.016 38.000 -0.070 0.000 1.315 131 I HN 0.774 nan 8.210 nan 0.000 0.448 132 G N 4.514 113.371 108.800 0.095 0.000 2.489 132 G HA2 0.648 4.608 3.960 0.000 0.000 0.327 132 G HA3 0.648 4.608 3.960 0.000 0.000 0.327 132 G C -1.614 173.299 174.900 0.022 0.000 1.189 132 G CA -0.553 44.590 45.100 0.071 0.000 0.962 132 G HN 0.378 nan 8.290 nan 0.000 0.486 133 V N 0.189 120.186 119.914 0.138 0.000 2.577 133 V HA 0.778 4.898 4.120 0.000 0.000 0.303 133 V C 0.011 176.268 176.094 0.271 0.000 1.042 133 V CA -0.344 62.011 62.300 0.091 0.000 0.872 133 V CB 1.099 32.921 31.823 -0.002 0.000 0.998 133 V HN 1.290 nan 8.190 nan 0.000 0.423 134 A N 5.280 128.232 122.820 0.220 0.000 2.294 134 A HA 0.916 5.236 4.320 0.000 0.000 0.330 134 A C -0.775 176.950 177.584 0.234 0.000 1.133 134 A CA -0.505 51.677 52.037 0.242 0.000 0.836 134 A CB 1.926 21.017 19.000 0.152 0.000 1.190 134 A HN 1.496 nan 8.150 nan 0.000 0.492 135 V N 0.291 120.342 119.914 0.229 0.000 2.789 135 V HA 0.828 4.948 4.120 0.000 0.000 0.311 135 V C 0.170 176.283 176.094 0.032 0.000 1.073 135 V CA 0.470 62.824 62.300 0.089 0.000 0.921 135 V CB 1.991 33.765 31.823 -0.081 0.000 1.009 135 V HN 1.497 nan 8.190 nan 0.000 0.426 136 G N 2.824 111.517 108.800 -0.179 0.000 2.574 136 G HA2 0.498 4.458 3.960 0.000 0.000 0.299 136 G HA3 0.498 4.458 3.960 0.000 0.000 0.299 136 G C -0.501 174.230 174.900 -0.281 0.000 1.298 136 G CA -0.362 44.418 45.100 -0.534 0.000 0.952 136 G HN 0.610 nan 8.290 nan 0.000 0.477 137 D N -0.437 119.816 120.400 -0.244 0.000 2.339 137 D HA 0.133 4.773 4.640 0.000 0.000 0.217 137 D C 1.193 177.466 176.300 -0.044 0.000 1.050 137 D CA 0.734 54.670 54.000 -0.108 0.000 0.856 137 D CB 0.708 41.450 40.800 -0.097 0.000 0.922 137 D HN 0.442 nan 8.370 nan 0.000 0.518 138 S N -1.015 114.572 115.700 -0.187 0.000 2.607 138 S HA 0.442 4.912 4.470 0.000 0.000 0.273 138 S C -2.498 171.567 174.600 -0.890 0.000 1.148 138 S CA -1.153 56.847 58.200 -0.332 0.000 0.833 138 S CB 2.542 65.569 63.200 -0.288 0.000 1.130 138 S HN -0.362 nan 8.310 nan 0.000 0.470 139 P HA 0.004 nan 4.420 nan 0.000 0.218 139 P C 1.324 178.245 177.300 -0.631 0.000 1.148 139 P CA 1.122 63.242 63.100 -1.635 0.000 0.822 139 P CB -0.344 30.072 31.700 -2.140 0.000 0.784 140 I N -5.869 114.401 120.570 -0.500 0.000 3.793 140 I HA 0.406 4.576 4.170 0.000 0.000 0.315 140 I C 1.003 177.084 176.117 -0.060 0.000 1.275 140 I CA 0.140 61.329 61.300 -0.186 0.000 1.214 140 I CB -0.630 37.198 38.000 -0.286 0.000 1.018 140 I HN 0.014 nan 8.210 nan 0.000 0.439 141 G N 2.128 110.664 108.800 -0.442 0.000 2.482 141 G HA2 -0.173 3.787 3.960 0.000 0.000 0.214 141 G HA3 -0.173 3.787 3.960 0.000 0.000 0.214 141 G C -2.688 171.958 174.900 -0.423 0.000 1.271 141 G CA -0.378 44.264 45.100 -0.762 0.000 0.944 141 G HN 0.278 nan 8.290 nan 0.000 0.568 142 P HA 0.464 nan 4.420 nan 0.000 0.266 142 P C -0.846 176.266 177.300 -0.313 0.000 1.195 142 P CA 0.328 63.317 63.100 -0.185 0.000 0.768 142 P CB 0.230 31.870 31.700 -0.099 0.000 0.838 143 F N 2.208 122.158 119.950 0.000 0.000 2.443 143 F HA 0.429 4.956 4.527 0.000 0.000 0.335 143 F C 1.078 176.823 175.800 -0.091 0.000 1.104 143 F CA -0.226 57.768 58.000 -0.010 0.000 1.013 143 F CB 1.926 40.969 39.000 0.072 0.000 1.136 143 F HN 0.236 nan 8.300 nan 0.000 0.470 144 K N 0.918 121.364 120.400 0.075 0.000 2.426 144 K HA 0.408 4.728 4.320 0.000 0.000 0.251 144 K C -1.284 175.290 176.600 -0.043 0.000 0.941 144 K CA -1.105 55.152 56.287 -0.049 0.000 0.808 144 K CB 1.845 34.315 32.500 -0.049 0.000 1.265 144 K HN 0.368 nan 8.250 nan 0.000 0.432 145 D N 1.748 122.045 120.400 -0.172 0.000 2.586 145 D HA -0.067 4.573 4.640 0.000 0.000 0.234 145 D C 0.532 176.913 176.300 0.135 0.000 1.132 145 D CA 0.462 54.476 54.000 0.023 0.000 0.860 145 D CB 1.187 42.012 40.800 0.041 0.000 1.159 145 D HN 0.681 nan 8.370 nan 0.000 0.490 146 A N 3.880 126.828 122.820 0.214 0.000 2.178 146 A HA 0.072 4.392 4.320 0.000 0.000 0.211 146 A C 1.896 179.576 177.584 0.161 0.000 1.157 146 A CA 0.386 52.527 52.037 0.172 0.000 0.780 146 A CB 0.119 19.240 19.000 0.202 0.000 0.828 146 A HN 0.669 nan 8.150 nan 0.000 0.476 147 L N -3.055 118.287 121.223 0.198 0.000 2.854 147 L HA 0.292 4.632 4.340 0.000 0.000 0.249 147 L C 1.660 178.615 176.870 0.140 0.000 1.091 147 L CA 0.619 55.544 54.840 0.141 0.000 0.935 147 L CB 0.395 42.517 42.059 0.104 0.000 1.367 147 L HN 0.466 nan 8.230 nan 0.000 0.524 148 G N 1.852 110.801 108.800 0.249 0.000 2.168 148 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 148 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 148 G C 0.159 175.185 174.900 0.211 0.000 0.977 148 G CA 0.989 46.250 45.100 0.269 0.000 0.659 148 G HN 0.493 nan 8.290 nan 0.000 0.533 149 K N -1.759 118.629 120.400 -0.019 0.000 2.575 149 K HA 0.808 5.128 4.320 0.000 0.000 0.279 149 K C 0.034 176.073 176.600 -0.936 0.000 0.969 149 K CA -0.508 55.390 56.287 -0.648 0.000 0.868 149 K CB 0.867 33.179 32.500 -0.314 0.000 1.457 149 K HN 1.250 nan 8.250 nan 0.000 0.426 150 A N 1.247 123.088 122.820 -1.631 0.000 2.520 150 A HA 0.158 4.478 4.320 0.000 0.000 0.235 150 A C 0.650 177.970 177.584 -0.439 0.000 1.065 150 A CA -0.321 51.023 52.037 -1.155 0.000 0.764 150 A CB 0.093 18.539 19.000 -0.924 0.000 1.002 150 A HN 0.763 nan 8.150 nan 0.000 0.502 151 L N 2.148 123.229 121.223 -0.236 0.000 2.145 151 L HA 0.373 4.713 4.340 0.000 0.000 0.201 151 L C 0.495 177.246 176.870 -0.198 0.000 1.075 151 L CA 1.410 56.162 54.840 -0.146 0.000 0.773 151 L CB -0.177 41.857 42.059 -0.043 0.000 0.936 151 L HN 0.629 nan 8.230 nan 0.000 0.451 152 I N -0.613 119.821 120.570 -0.227 0.000 2.474 152 I HA 0.318 4.488 4.170 0.000 0.000 0.294 152 I C -0.399 175.635 176.117 -0.138 0.000 1.005 152 I CA -0.325 60.830 61.300 -0.242 0.000 1.113 152 I CB 1.919 39.637 38.000 -0.471 0.000 1.289 152 I HN -0.160 nan 8.210 nan 0.000 0.436 153 T N 3.382 117.873 114.554 -0.104 0.000 2.861 153 T HA 0.175 4.525 4.350 0.000 0.000 0.287 153 T C 0.751 175.433 174.700 -0.030 0.000 1.003 153 T CA -0.454 61.587 62.100 -0.099 0.000 0.977 153 T CB 1.418 70.177 68.868 -0.183 0.000 0.996 153 T HN 0.674 nan 8.240 nan 0.000 0.448 154 N N 3.257 121.955 118.700 -0.002 0.000 2.091 154 N HA -0.130 4.610 4.740 0.000 0.000 0.193 154 N C 0.714 176.239 175.510 0.024 0.000 1.021 154 N CA 1.842 54.923 53.050 0.051 0.000 0.862 154 N CB -0.236 38.288 38.487 0.063 0.000 1.018 154 N HN 0.840 nan 8.380 nan 0.000 0.429 158 T N -1.853 112.703 114.554 0.003 0.000 3.200 158 T HA 0.200 4.550 4.350 0.000 0.000 0.284 158 T C 0.950 175.636 174.700 -0.024 0.000 1.009 158 T CA 0.256 62.349 62.100 -0.011 0.000 0.907 158 T CB 0.035 68.897 68.868 -0.011 0.000 1.120 158 T HN 0.639 nan 8.240 nan 0.000 0.534 159 D N 0.919 121.301 120.400 -0.031 0.000 2.349 159 D HA 0.020 4.660 4.640 0.000 0.000 0.224 159 D C 0.490 176.762 176.300 -0.047 0.000 1.029 159 D CA 0.079 54.055 54.000 -0.040 0.000 0.879 159 D CB 0.221 40.992 40.800 -0.049 0.000 0.906 159 D HN 0.417 nan 8.370 nan 0.000 0.528 160 T N 0.172 114.694 114.554 -0.053 0.000 2.912 160 T HA 0.381 4.731 4.350 0.000 0.000 0.299 160 T C -2.249 172.401 174.700 -0.083 0.000 1.052 160 T CA -1.439 60.617 62.100 -0.074 0.000 0.996 160 T CB 2.375 71.183 68.868 -0.101 0.000 1.070 160 T HN -0.283 nan 8.240 nan 0.000 0.465 161 P HA 0.192 nan 4.420 nan 0.000 0.235 161 P C 0.982 178.210 177.300 -0.119 0.000 1.177 161 P CA 0.031 63.088 63.100 -0.072 0.000 0.785 161 P CB -0.325 31.350 31.700 -0.042 0.000 0.885 162 I N -0.078 120.334 120.570 -0.264 0.000 2.892 162 I HA 0.091 4.261 4.170 0.000 0.000 0.287 162 I C 0.540 176.445 176.117 -0.352 0.000 1.205 162 I CA 0.083 61.052 61.300 -0.551 0.000 1.409 162 I CB 0.272 37.467 38.000 -1.341 0.000 1.367 162 I HN -0.248 nan 8.210 nan 0.000 0.597 163 D N 3.860 124.182 120.400 -0.130 0.000 2.501 163 D HA 0.041 4.681 4.640 0.000 0.000 0.226 163 D C 0.028 176.613 176.300 0.475 0.000 1.198 163 D CA -0.474 53.635 54.000 0.183 0.000 0.830 163 D CB -0.484 40.463 40.800 0.244 0.000 1.014 163 D HN 0.900 nan 8.370 nan 0.000 0.496 164 W N 0.607 122.083 121.300 0.294 0.000 2.300 164 W HA 0.369 5.029 4.660 -0.000 0.000 0.366 164 W C 0.440 177.100 176.519 0.236 0.000 0.913 164 W CA -0.596 56.922 57.345 0.289 0.000 2.200 164 W CB -0.057 29.494 29.460 0.152 0.000 1.182 164 W HN -0.232 nan 8.180 nan 0.000 0.586 165 D N -0.184 120.226 120.400 0.018 0.000 2.194 165 D HA -0.146 4.494 4.640 0.000 0.000 0.204 165 D C 0.154 176.626 176.300 0.286 0.000 0.964 165 D CA 0.874 54.902 54.000 0.047 0.000 0.846 165 D CB -0.495 40.278 40.800 -0.046 0.000 0.962 165 D HN 0.222 nan 8.370 nan 0.000 0.490 166 D N 1.382 122.004 120.400 0.370 0.000 2.896 166 D HA 0.216 4.856 4.640 0.000 0.000 0.240 166 D C 0.547 177.135 176.300 0.480 0.000 1.193 166 D CA -0.095 54.215 54.000 0.517 0.000 0.983 166 D CB 0.308 41.331 40.800 0.372 0.000 1.074 166 D HN 0.514 nan 8.370 nan 0.000 0.496 167 I N -3.367 117.514 120.570 0.518 0.000 3.170 167 I HA 0.448 4.618 4.170 0.000 0.000 0.312 167 I C -0.828 175.589 176.117 0.499 0.000 1.085 167 I CA -0.870 60.713 61.300 0.472 0.000 0.999 167 I CB 1.895 40.162 38.000 0.445 0.000 1.233 167 I HN -0.280 nan 8.210 nan 0.000 0.467 168 D N 0.919 121.597 120.400 0.464 0.000 2.990 168 D HA -0.087 4.553 4.640 0.000 0.000 0.245 168 D C -2.436 174.151 176.300 0.478 0.000 1.120 168 D CA 0.418 54.705 54.000 0.478 0.000 0.838 168 D CB -1.160 39.920 40.800 0.467 0.000 1.000 168 D HN 0.531 nan 8.370 nan 0.000 0.420 169 P HA 0.311 nan 4.420 nan 0.000 0.274 169 P C -0.344 177.164 177.300 0.347 0.000 1.237 169 P CA -0.278 63.048 63.100 0.376 0.000 0.793 169 P CB 1.589 33.442 31.700 0.256 0.000 0.977 170 S N 0.582 116.461 115.700 0.299 0.000 2.540 170 S HA 0.556 5.026 4.470 0.000 0.000 0.275 170 S C -1.445 173.241 174.600 0.144 0.000 1.123 170 S CA -0.677 57.632 58.200 0.182 0.000 0.907 170 S CB 1.166 64.448 63.200 0.138 0.000 1.081 170 S HN 0.301 nan 8.310 nan 0.000 0.476 171 V N 5.155 125.096 119.914 0.046 0.000 2.876 171 V HA 0.929 5.049 4.120 0.000 0.000 0.312 171 V C -1.783 174.434 176.094 0.206 0.000 1.085 171 V CA -0.650 61.706 62.300 0.094 0.000 0.945 171 V CB 1.933 33.714 31.823 -0.069 0.000 1.017 171 V HN 0.902 nan 8.190 nan 0.000 0.428 172 F N 5.697 125.735 119.950 0.146 0.000 2.615 172 F HA 0.678 5.205 4.527 0.000 0.000 0.312 172 F C -1.182 174.773 175.800 0.258 0.000 1.119 172 F CA -0.626 57.481 58.000 0.178 0.000 0.979 172 F CB 1.705 40.824 39.000 0.198 0.000 1.266 172 F HN 0.424 nan 8.300 nan 0.000 0.444 173 I N 5.031 125.295 120.570 -0.511 0.000 2.354 173 I HA 0.248 4.418 4.170 0.000 0.000 0.286 173 I C -0.551 175.253 176.117 -0.522 0.000 1.007 173 I CA -0.627 60.501 61.300 -0.287 0.000 1.167 173 I CB 1.078 38.984 38.000 -0.156 0.000 1.320 173 I HN 0.482 nan 8.210 nan 0.000 0.458 174 D N 4.225 124.680 120.400 0.091 0.000 2.344 174 D HA 0.024 4.664 4.640 0.000 0.000 0.244 174 D C 0.980 177.399 176.300 0.198 0.000 1.134 174 D CA -0.088 54.145 54.000 0.388 0.000 0.930 174 D CB 1.086 42.305 40.800 0.698 0.000 1.175 174 D HN 0.415 nan 8.370 nan 0.000 0.437 175 D N 0.267 120.806 120.400 0.231 0.000 2.280 175 D HA -0.184 4.456 4.640 0.000 0.000 0.206 175 D C 0.950 177.323 176.300 0.121 0.000 0.988 175 D CA 0.939 55.026 54.000 0.146 0.000 0.886 175 D CB -0.069 40.822 40.800 0.152 0.000 0.914 175 D HN 0.572 nan 8.370 nan 0.000 0.473 176 D N -1.074 119.415 120.400 0.149 0.000 2.319 176 D HA 0.090 4.730 4.640 0.000 0.000 0.230 176 D C 1.539 177.887 176.300 0.081 0.000 1.094 176 D CA 0.712 54.778 54.000 0.110 0.000 0.856 176 D CB 0.017 40.890 40.800 0.122 0.000 0.915 176 D HN 0.244 nan 8.370 nan 0.000 0.517 177 G N 0.267 109.110 108.800 0.073 0.000 2.253 177 G HA2 -0.323 3.637 3.960 0.000 0.000 0.251 177 G HA3 -0.323 3.637 3.960 0.000 0.000 0.251 177 G C 0.257 175.169 174.900 0.020 0.000 0.998 177 G CA 0.222 45.344 45.100 0.037 0.000 0.621 177 G HN 0.577 nan 8.290 nan 0.000 0.524 178 Q N 1.465 121.291 119.800 0.045 0.000 2.293 178 Q HA 0.716 5.056 4.340 0.000 0.000 0.263 178 Q C 0.351 176.303 176.000 -0.079 0.000 1.002 178 Q CA 0.777 56.547 55.803 -0.056 0.000 0.910 178 Q CB 0.889 29.588 28.738 -0.066 0.000 1.185 178 Q HN 1.070 nan 8.270 nan 0.000 0.401 179 A N 4.201 126.915 122.820 -0.178 0.000 2.282 179 A HA 0.741 5.061 4.320 0.000 0.000 0.319 179 A C -1.412 176.027 177.584 -0.242 0.000 1.121 179 A CA -0.354 51.647 52.037 -0.060 0.000 0.836 179 A CB 0.672 19.658 19.000 -0.023 0.000 1.146 179 A HN 0.756 nan 8.150 nan 0.000 0.494 180 Y N -0.591 119.860 120.300 0.252 0.000 2.492 180 Y HA 0.533 5.083 4.550 0.000 0.000 0.346 180 Y C -0.584 175.472 175.900 0.260 0.000 0.997 180 Y CA -0.671 57.597 58.100 0.279 0.000 1.025 180 Y CB 2.202 40.925 38.460 0.438 0.000 1.263 180 Y HN 0.629 nan 8.280 nan 0.000 0.454 181 L N 3.532 124.943 121.223 0.315 0.000 2.313 181 L HA 0.668 5.008 4.340 0.000 0.000 0.283 181 L C -1.849 175.274 176.870 0.423 0.000 1.013 181 L CA -0.535 54.461 54.840 0.260 0.000 0.816 181 L CB 0.347 42.414 42.059 0.013 0.000 1.236 181 L HN 0.484 nan 8.230 nan 0.000 0.419 182 F N 4.443 124.621 119.950 0.380 0.000 2.480 182 F HA 0.701 5.228 4.527 0.000 0.000 0.329 182 F C -0.441 175.690 175.800 0.551 0.000 1.091 182 F CA -0.147 58.084 58.000 0.386 0.000 0.972 182 F CB 1.417 40.514 39.000 0.162 0.000 1.150 182 F HN 0.710 nan 8.300 nan 0.000 0.467 183 W N 1.127 122.576 121.300 0.249 0.000 2.923 183 W HA 0.828 5.488 4.660 0.000 0.000 0.373 183 W C -0.801 175.861 176.519 0.238 0.000 1.205 183 W CA -1.419 56.074 57.345 0.246 0.000 1.180 183 W CB 1.145 30.725 29.460 0.201 0.000 1.477 183 W HN 0.887 nan 8.180 nan 0.000 0.581 184 G N 1.592 110.623 108.800 0.385 0.000 2.326 184 G HA2 0.219 4.179 3.960 0.000 0.000 0.478 184 G HA3 0.219 4.179 3.960 0.000 0.000 0.478 184 G C -2.442 172.737 174.900 0.464 0.000 1.551 184 G CA -0.937 44.320 45.100 0.261 0.000 0.946 184 G HN 0.989 nan 8.290 nan 0.000 0.671 185 N N 0.576 119.501 118.700 0.374 0.000 2.399 185 N HA 0.568 5.308 4.740 0.000 0.000 0.280 185 N C 1.003 176.674 175.510 0.269 0.000 1.008 185 N CA 0.709 53.957 53.050 0.330 0.000 0.894 185 N CB 1.532 40.223 38.487 0.341 0.000 1.273 185 N HN 1.126 nan 8.380 nan 0.000 0.486 186 T N 1.468 116.215 114.554 0.321 0.000 11.087 186 T HA -0.173 4.177 4.350 0.000 0.000 0.385 186 T C -0.124 174.716 174.700 0.234 0.000 1.679 186 T CA 0.855 63.101 62.100 0.244 0.000 2.690 186 T CB -0.663 68.245 68.868 0.068 0.000 2.619 186 T HN 0.656 nan 8.240 nan 0.000 0.900 187 R N 1.868 122.459 120.500 0.152 0.000 2.472 187 R HA 0.376 4.716 4.340 0.000 0.000 0.294 187 R C -3.169 172.937 176.300 -0.324 0.000 1.243 187 R CA -1.778 54.261 56.100 -0.102 0.000 1.023 187 R CB 1.640 31.874 30.300 -0.110 0.000 1.157 187 R HN 0.316 nan 8.270 nan 0.000 0.530 188 P HA 0.339 nan 4.420 nan 0.000 0.280 188 P C -0.659 176.272 177.300 -0.614 0.000 1.244 188 P CA -0.424 62.114 63.100 -0.936 0.000 0.784 188 P CB 1.252 31.974 31.700 -1.630 0.000 0.913 189 R N 2.061 122.180 120.500 -0.636 0.000 2.707 189 R HA 0.602 4.942 4.340 0.000 0.000 0.272 189 R C -0.925 175.006 176.300 -0.614 0.000 1.011 189 R CA -0.810 54.856 56.100 -0.723 0.000 0.893 189 R CB 1.915 31.494 30.300 -1.201 0.000 1.233 189 R HN 0.595 nan 8.270 nan 0.000 0.464 190 Y N -1.209 118.721 120.300 -0.618 0.000 2.638 190 Y HA 0.925 5.476 4.550 0.000 0.000 0.339 190 Y C -1.641 174.164 175.900 -0.159 0.000 1.084 190 Y CA -1.154 56.622 58.100 -0.541 0.000 1.068 190 Y CB 1.978 39.693 38.460 -1.242 0.000 1.294 190 Y HN 0.803 nan 8.280 nan 0.000 0.480 191 A N 1.872 124.713 122.820 0.034 0.000 2.594 191 A HA 0.579 4.899 4.320 0.000 0.000 0.295 191 A C -1.706 175.962 177.584 0.140 0.000 1.071 191 A CA -1.369 50.670 52.037 0.004 0.000 0.685 191 A CB 1.568 20.640 19.000 0.118 0.000 1.285 191 A HN 0.723 nan 8.150 nan 0.000 0.405 192 K N 0.774 121.196 120.400 0.038 0.000 2.270 192 K HA 0.486 4.806 4.320 0.000 0.000 0.276 192 K C -0.995 175.547 176.600 -0.096 0.000 1.023 192 K CA 0.113 56.336 56.287 -0.105 0.000 0.955 192 K CB 0.726 33.137 32.500 -0.149 0.000 0.975 192 K HN 0.527 nan 8.250 nan 0.000 0.471 193 L N 3.356 124.493 121.223 -0.142 0.000 2.307 193 L HA 0.299 4.639 4.340 0.000 0.000 0.284 193 L C 0.139 176.944 176.870 -0.108 0.000 1.023 193 L CA -0.753 54.032 54.840 -0.092 0.000 0.810 193 L CB 1.472 43.491 42.059 -0.066 0.000 1.231 193 L HN 0.458 nan 8.230 nan 0.000 0.423 194 K N 1.985 122.338 120.400 -0.079 0.000 2.355 194 K HA 0.015 4.335 4.320 0.000 0.000 0.270 194 K C 0.680 177.233 176.600 -0.078 0.000 1.003 194 K CA -0.419 55.826 56.287 -0.071 0.000 0.957 194 K CB 0.917 33.388 32.500 -0.050 0.000 0.939 194 K HN 0.315 nan 8.250 nan 0.000 0.482 195 K N 1.887 122.248 120.400 -0.066 0.000 2.117 195 K HA -0.264 4.056 4.320 0.000 0.000 0.215 195 K C 0.723 177.272 176.600 -0.084 0.000 1.053 195 K CA 1.988 58.238 56.287 -0.062 0.000 0.935 195 K CB -0.720 31.760 32.500 -0.034 0.000 0.719 195 K HN 0.783 nan 8.250 nan 0.000 0.460 199 E N 1.131 121.334 120.200 0.005 0.000 2.308 199 E HA 0.650 5.000 4.350 0.000 0.000 0.275 199 E C -1.027 175.555 176.600 -0.030 0.000 0.890 199 E CA -0.844 55.547 56.400 -0.015 0.000 0.754 199 E CB 2.845 32.534 29.700 -0.019 0.000 1.207 199 E HN 0.355 nan 8.360 nan 0.000 0.426 200 L N 2.165 123.364 121.223 -0.039 0.000 2.426 200 L HA 0.195 4.535 4.340 0.000 0.000 0.271 200 L C 0.072 176.917 176.870 -0.041 0.000 1.169 200 L CA 0.248 55.062 54.840 -0.042 0.000 0.836 200 L CB 0.357 42.390 42.059 -0.043 0.000 1.112 200 L HN 0.508 nan 8.230 nan 0.000 0.465 201 D N 2.316 122.688 120.400 -0.047 0.000 2.469 201 D HA 0.497 5.137 4.640 0.000 0.000 0.251 201 D C 0.089 176.362 176.300 -0.046 0.000 1.173 201 D CA 0.492 54.463 54.000 -0.047 0.000 0.882 201 D CB 1.479 42.243 40.800 -0.059 0.000 1.129 201 D HN 0.736 nan 8.370 nan 0.000 0.549 202 G N 4.122 112.898 108.800 -0.040 0.000 2.660 202 G HA2 -0.143 3.817 3.960 0.000 0.000 0.215 202 G HA3 -0.143 3.817 3.960 0.000 0.000 0.215 202 G C -2.647 172.223 174.900 -0.049 0.000 1.345 202 G CA -0.613 44.462 45.100 -0.042 0.000 0.877 202 G HN 0.520 nan 8.290 nan 0.000 0.549 203 P HA 0.669 nan 4.420 nan 0.000 0.285 203 P C -0.150 177.081 177.300 -0.115 0.000 1.269 203 P CA -0.753 62.302 63.100 -0.075 0.000 0.844 203 P CB 0.905 32.557 31.700 -0.079 0.000 1.094 204 I N 1.940 122.459 120.570 -0.085 0.000 2.441 204 I HA 0.225 4.395 4.170 0.000 0.000 0.287 204 I C 1.030 177.009 176.117 -0.231 0.000 1.049 204 I CA -0.302 60.932 61.300 -0.110 0.000 1.381 204 I CB 0.384 38.400 38.000 0.026 0.000 1.409 204 I HN 0.108 nan 8.210 nan 0.000 0.523 205 R N 5.410 125.662 120.500 -0.413 0.000 2.514 205 R HA 0.674 5.014 4.340 0.000 0.000 0.301 205 R C -0.590 175.522 176.300 -0.313 0.000 0.962 205 R CA -0.908 54.961 56.100 -0.386 0.000 0.882 205 R CB 1.735 31.702 30.300 -0.555 0.000 1.143 205 R HN 0.667 nan 8.270 nan 0.000 0.452 206 A N 4.243 126.938 122.820 -0.209 0.000 2.450 206 A HA 0.286 4.606 4.320 0.000 0.000 0.255 206 A C 0.262 177.778 177.584 -0.112 0.000 1.096 206 A CA -0.351 51.571 52.037 -0.192 0.000 0.778 206 A CB 0.015 18.923 19.000 -0.154 0.000 1.031 206 A HN 0.688 nan 8.150 nan 0.000 0.494 207 I N 2.542 123.029 120.570 -0.138 0.000 2.342 207 I HA 0.183 4.353 4.170 0.000 0.000 0.291 207 I C 0.373 176.434 176.117 -0.093 0.000 1.010 207 I CA 0.156 61.428 61.300 -0.046 0.000 1.308 207 I CB 0.986 38.923 38.000 -0.105 0.000 1.400 207 I HN 0.694 nan 8.210 nan 0.000 0.488 208 E N 3.976 124.182 120.200 0.011 0.000 2.214 208 E HA 0.578 4.928 4.350 0.000 0.000 0.274 208 E C 0.578 177.216 176.600 0.064 0.000 0.977 208 E CA -0.322 56.078 56.400 0.000 0.000 0.827 208 E CB 1.715 31.421 29.700 0.010 0.000 1.130 208 E HN 0.875 nan 8.360 nan 0.000 0.394 209 G N 1.863 110.681 108.800 0.030 0.000 2.192 209 G HA2 -0.170 3.790 3.960 0.000 0.000 0.193 209 G HA3 -0.170 3.790 3.960 0.000 0.000 0.193 209 G C -0.433 174.514 174.900 0.078 0.000 0.999 209 G CA -0.638 44.519 45.100 0.094 0.000 0.659 209 G HN 0.283 nan 8.290 nan 0.000 0.503 210 L N 2.303 123.495 121.223 -0.052 0.000 2.426 210 L HA 0.459 4.799 4.340 0.000 0.000 0.255 210 L C -2.010 174.816 176.870 -0.073 0.000 1.080 210 L CA -2.383 52.378 54.840 -0.131 0.000 0.960 210 L CB 0.657 42.400 42.059 -0.528 0.000 1.326 210 L HN -0.112 nan 8.230 nan 0.000 0.441 211 P HA 0.046 nan 4.420 nan 0.000 0.265 211 P C 0.363 177.670 177.300 0.011 0.000 1.187 211 P CA 0.170 63.197 63.100 -0.122 0.000 0.766 211 P CB 0.417 31.888 31.700 -0.381 0.000 0.820 212 E N -0.589 119.635 120.200 0.041 0.000 2.883 212 E HA -0.263 4.087 4.350 0.000 0.000 0.271 212 E C -0.054 176.665 176.600 0.198 0.000 1.049 212 E CA 0.389 56.850 56.400 0.101 0.000 0.817 212 E CB -1.761 27.977 29.700 0.064 0.000 1.407 212 E HN 0.457 nan 8.360 nan 0.000 0.434 213 F N 0.785 120.749 119.950 0.024 0.000 2.629 213 F HA -0.071 4.456 4.527 -0.000 0.000 0.377 213 F C 1.497 177.350 175.800 0.089 0.000 1.101 213 F CA 1.762 59.751 58.000 -0.018 0.000 1.301 213 F CB 0.731 39.578 39.000 -0.254 0.000 1.062 213 F HN -0.128 nan 8.300 nan 0.000 0.583 214 T N 3.864 117.960 114.554 -0.762 0.000 3.221 214 T HA 0.179 4.529 4.350 0.000 0.000 0.250 214 T C -0.408 173.857 174.700 -0.725 0.000 0.988 214 T CA 0.430 62.266 62.100 -0.439 0.000 1.163 214 T CB 0.197 69.037 68.868 -0.045 0.000 1.098 214 T HN 0.798 nan 8.240 nan 0.000 0.422 215 E N -0.418 119.254 120.200 -0.879 0.000 2.185 215 E HA 0.512 4.862 4.350 0.000 0.000 0.249 215 E C -1.088 175.443 176.600 -0.115 0.000 1.408 215 E CA -0.601 55.605 56.400 -0.325 0.000 0.937 215 E CB 0.344 30.071 29.700 0.045 0.000 1.581 215 E HN 0.369 nan 8.360 nan 0.000 0.498 216 A N 0.151 123.019 122.820 0.081 0.000 2.791 216 A HA -0.166 4.154 4.320 0.000 0.000 0.292 216 A C 0.091 177.749 177.584 0.123 0.000 1.487 216 A CA 0.883 52.893 52.037 -0.046 0.000 0.760 216 A CB -2.452 16.298 19.000 -0.417 0.000 1.031 216 A HN 0.457 nan 8.150 nan 0.000 0.503 217 I N 0.235 120.989 120.570 0.307 0.000 2.668 217 I HA 0.036 4.206 4.170 0.000 0.000 0.285 217 I C 0.752 177.053 176.117 0.308 0.000 1.168 217 I CA 0.726 62.222 61.300 0.326 0.000 1.424 217 I CB 0.499 38.679 38.000 0.301 0.000 1.377 217 I HN 0.624 nan 8.210 nan 0.000 0.560 218 W N 8.068 129.417 121.300 0.081 0.000 2.499 218 W HA 0.504 5.164 4.660 0.000 0.000 0.320 218 W C -1.711 174.832 176.519 0.040 0.000 1.010 218 W CA -0.642 56.752 57.345 0.083 0.000 1.267 218 W CB 1.398 30.923 29.460 0.109 0.000 1.316 218 W HN 0.081 nan 8.180 nan 0.000 0.431 219 V N 7.381 127.063 119.914 -0.387 0.000 2.567 219 V HA 0.399 4.519 4.120 0.000 0.000 0.289 219 V C 0.428 176.412 176.094 -0.183 0.000 1.049 219 V CA -0.045 62.014 62.300 -0.402 0.000 0.969 219 V CB 1.352 32.668 31.823 -0.845 0.000 0.995 219 V HN 0.633 nan 8.190 nan 0.000 0.471 220 H N 2.815 121.909 119.070 0.040 0.000 2.990 220 H HA 0.617 5.173 4.556 -0.000 0.000 0.336 220 H C -1.624 173.909 175.328 0.342 0.000 1.306 220 H CA -1.180 55.038 56.048 0.284 0.000 1.118 220 H CB 2.223 32.242 29.762 0.428 0.000 1.856 220 H HN 0.537 nan 8.280 nan 0.000 0.538 221 K N 1.137 121.798 120.400 0.434 0.000 2.345 221 K HA 0.404 4.724 4.320 0.000 0.000 0.255 221 K C -2.206 174.616 176.600 0.371 0.000 0.934 221 K CA -0.803 55.593 56.287 0.181 0.000 0.801 221 K CB 1.978 34.490 32.500 0.020 0.000 1.137 221 K HN 0.537 nan 8.250 nan 0.000 0.424 222 Y N 4.138 124.534 120.300 0.161 0.000 2.361 222 Y HA 0.144 4.694 4.550 -0.000 0.000 0.328 222 Y C 0.148 176.049 175.900 0.002 0.000 1.044 222 Y CA -0.047 58.082 58.100 0.049 0.000 1.085 222 Y CB 1.256 39.584 38.460 -0.221 0.000 1.194 222 Y HN 1.043 nan 8.280 nan 0.000 0.438 223 Q N 1.779 121.174 119.800 -0.675 0.000 2.095 223 Q HA -0.366 3.974 4.340 0.000 0.000 0.396 223 Q C -0.109 175.766 176.000 -0.208 0.000 0.650 223 Q CA 2.384 57.909 55.803 -0.465 0.000 0.949 223 Q CB -0.924 27.484 28.738 -0.549 0.000 2.635 223 Q HN 0.852 nan 8.270 nan 0.000 0.845 224 D N 0.305 120.619 120.400 -0.144 0.000 2.369 224 D HA 0.214 4.854 4.640 0.000 0.000 0.211 224 D C -0.499 175.759 176.300 -0.069 0.000 1.077 224 D CA 0.150 54.101 54.000 -0.082 0.000 0.842 224 D CB 0.220 40.991 40.800 -0.049 0.000 0.947 224 D HN 0.135 nan 8.370 nan 0.000 0.509 225 N N 0.050 118.701 118.700 -0.081 0.000 2.384 225 N HA 0.230 4.970 4.740 0.000 0.000 0.301 225 N C -0.921 174.458 175.510 -0.217 0.000 1.133 225 N CA -0.381 52.602 53.050 -0.112 0.000 0.853 225 N CB 1.451 39.834 38.487 -0.174 0.000 1.241 225 N HN -0.033 nan 8.380 nan 0.000 0.502 226 Y N 0.559 120.744 120.300 -0.191 0.000 2.387 226 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 226 Y C -0.565 175.276 175.900 -0.098 0.000 1.133 226 Y CA -0.481 57.574 58.100 -0.075 0.000 1.152 226 Y CB 1.167 39.546 38.460 -0.135 0.000 1.215 226 Y HN 0.385 nan 8.280 nan 0.000 0.466 227 Y N 2.580 122.986 120.300 0.176 0.000 2.373 227 Y HA 0.492 5.042 4.550 -0.000 0.000 0.336 227 Y C -0.933 174.961 175.900 -0.010 0.000 0.979 227 Y CA -0.847 57.321 58.100 0.114 0.000 1.080 227 Y CB 1.850 40.153 38.460 -0.261 0.000 1.190 227 Y HN 0.419 nan 8.280 nan 0.000 0.446 228 L N 4.494 125.730 121.223 0.021 0.000 2.353 228 L HA 0.572 4.912 4.340 0.000 0.000 0.270 228 L C -0.745 176.236 176.870 0.186 0.000 1.003 228 L CA -0.291 54.402 54.840 -0.244 0.000 0.862 228 L CB 0.586 41.986 42.059 -1.097 0.000 1.221 228 L HN 0.710 nan 8.230 nan 0.000 0.430 229 S N 3.142 119.033 115.700 0.318 0.000 2.617 229 S HA 0.788 5.258 4.470 0.000 0.000 0.283 229 S C -0.816 174.006 174.600 0.371 0.000 1.189 229 S CA -0.554 57.846 58.200 0.335 0.000 1.036 229 S CB 1.586 64.963 63.200 0.294 0.000 1.014 229 S HN 0.574 nan 8.310 nan 0.000 0.522 230 Y N -1.937 118.464 120.300 0.168 0.000 2.641 230 Y HA 0.796 5.346 4.550 0.000 0.000 0.333 230 Y C -0.335 175.570 175.900 0.009 0.000 1.174 230 Y CA -1.594 56.564 58.100 0.097 0.000 1.057 230 Y CB 0.375 38.952 38.460 0.194 0.000 1.322 230 Y HN 0.863 nan 8.280 nan 0.000 0.457 234 F N 1.111 121.083 119.950 0.036 0.000 2.670 234 F HA 0.546 5.073 4.527 0.000 0.000 0.332 234 F C -2.141 173.679 175.800 0.032 0.000 1.179 234 F CA -0.921 57.103 58.000 0.040 0.000 1.076 234 F CB 1.689 40.724 39.000 0.057 0.000 1.322 234 F HN 0.433 nan 8.300 nan 0.000 0.515 235 P HA 0.135 nan 4.420 nan 0.000 0.266 235 P C -1.082 175.981 177.300 -0.396 0.000 1.193 235 P CA -0.067 62.656 63.100 -0.627 0.000 0.770 235 P CB 0.520 32.026 31.700 -0.324 0.000 0.836 236 E N 2.005 121.921 120.200 -0.474 0.000 2.344 236 E HA 0.148 4.498 4.350 0.000 0.000 0.270 236 E C -0.177 176.347 176.600 -0.126 0.000 1.021 236 E CA -0.173 56.108 56.400 -0.200 0.000 0.887 236 E CB 0.710 30.323 29.700 -0.145 0.000 0.997 236 E HN 0.351 nan 8.360 nan 0.000 0.429 237 K N 1.760 122.113 120.400 -0.079 0.000 2.245 237 K HA 0.509 4.829 4.320 0.000 0.000 0.234 237 K C -0.508 176.045 176.600 -0.078 0.000 1.021 237 K CA -0.929 55.315 56.287 -0.071 0.000 0.898 237 K CB 1.014 33.482 32.500 -0.053 0.000 1.163 237 K HN 0.268 nan 8.250 nan 0.000 0.459 238 I N 1.104 121.622 120.570 -0.087 0.000 2.339 238 I HA 0.284 4.454 4.170 0.000 0.000 0.290 238 I C 0.303 176.330 176.117 -0.151 0.000 0.994 238 I CA 0.162 61.392 61.300 -0.118 0.000 1.191 238 I CB 1.590 39.570 38.000 -0.033 0.000 1.343 238 I HN 0.658 nan 8.210 nan 0.000 0.458 239 G N 5.074 113.672 108.800 -0.336 0.000 2.552 239 G HA2 0.699 4.659 3.960 0.000 0.000 0.324 239 G HA3 0.699 4.659 3.960 0.000 0.000 0.324 239 G C -1.543 173.200 174.900 -0.261 0.000 1.217 239 G CA -0.426 44.534 45.100 -0.234 0.000 0.989 239 G HN 0.597 nan 8.290 nan 0.000 0.490 240 Y N -2.839 117.353 120.300 -0.180 0.000 2.624 240 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 240 Y C -0.403 175.578 175.900 0.135 0.000 1.155 240 Y CA -1.147 56.968 58.100 0.024 0.000 1.046 240 Y CB 1.041 39.537 38.460 0.061 0.000 1.316 240 Y HN 0.940 nan 8.280 nan 0.000 0.457 244 K N -0.226 120.012 120.400 -0.269 0.000 2.444 244 K HA 0.257 4.577 4.320 0.000 0.000 0.193 244 K C 0.822 177.327 176.600 -0.158 0.000 1.024 244 K CA 0.434 56.652 56.287 -0.115 0.000 1.077 244 K CB 0.795 33.225 32.500 -0.116 0.000 0.833 244 K HN 0.458 nan 8.250 nan 0.000 0.517 245 S N -0.273 115.118 115.700 -0.515 0.000 2.556 245 S HA 0.286 4.756 4.470 0.000 0.000 0.271 245 S C 0.341 174.152 174.600 -1.315 0.000 1.135 245 S CA -0.688 57.022 58.200 -0.817 0.000 0.858 245 S CB 1.087 63.991 63.200 -0.494 0.000 1.114 245 S HN -0.021 nan 8.310 nan 0.000 0.468 246 I N 3.164 122.852 120.570 -1.471 0.000 2.567 246 I HA 0.064 4.234 4.170 0.000 0.000 0.257 246 I C 1.541 177.229 176.117 -0.716 0.000 1.184 246 I CA 1.685 62.357 61.300 -1.047 0.000 1.451 246 I CB -0.193 37.292 38.000 -0.858 0.000 1.089 246 I HN 0.670 nan 8.210 nan 0.000 0.441 247 K N 0.470 120.479 120.400 -0.653 0.000 2.417 247 K HA 0.393 4.713 4.320 0.000 0.000 0.196 247 K C 1.073 177.368 176.600 -0.510 0.000 1.023 247 K CA 0.466 56.485 56.287 -0.446 0.000 1.122 247 K CB -0.206 32.183 32.500 -0.185 0.000 0.850 247 K HN 0.415 nan 8.250 nan 0.000 0.521 248 G N 2.695 110.912 108.800 -0.972 0.000 2.539 248 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 248 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 248 G C -2.463 172.051 174.900 -0.642 0.000 1.233 248 G CA -0.752 43.604 45.100 -1.239 0.000 0.936 248 G HN 0.125 nan 8.290 nan 0.000 0.571 249 P HA 0.266 nan 4.420 nan 0.000 0.266 249 P C -0.546 176.480 177.300 -0.457 0.000 1.195 249 P CA 0.264 63.151 63.100 -0.356 0.000 0.768 249 P CB 0.247 31.847 31.700 -0.167 0.000 0.838 250 W N 1.439 122.698 121.300 -0.069 0.000 2.316 250 W HA 0.393 5.053 4.660 -0.000 0.000 0.321 250 W C -0.318 176.186 176.519 -0.024 0.000 1.203 250 W CA -0.468 56.845 57.345 -0.053 0.000 1.214 250 W CB 0.988 30.427 29.460 -0.034 0.000 1.169 250 W HN 0.011 nan 8.180 nan 0.000 0.561 251 V N 4.654 124.698 119.914 0.217 0.000 2.349 251 V HA 0.077 4.197 4.120 0.000 0.000 0.284 251 V C -0.484 175.682 176.094 0.120 0.000 1.014 251 V CA -1.278 61.094 62.300 0.121 0.000 0.826 251 V CB -0.029 31.808 31.823 0.022 0.000 1.009 251 V HN 0.390 nan 8.190 nan 0.000 0.431 252 Y N 4.846 125.173 120.300 0.046 0.000 2.712 252 Y HA 0.133 4.683 4.550 -0.000 0.000 0.333 252 Y C 1.055 176.891 175.900 -0.108 0.000 1.225 252 Y CA 0.708 58.806 58.100 -0.002 0.000 1.499 252 Y CB 0.725 39.218 38.460 0.054 0.000 1.288 252 Y HN 0.621 nan 8.280 nan 0.000 0.575 253 K N 3.035 122.776 120.400 -1.097 0.000 2.491 253 K HA 0.439 4.759 4.320 0.000 0.000 0.211 253 K C -0.103 175.914 176.600 -0.972 0.000 1.210 253 K CA 0.527 56.266 56.287 -0.914 0.000 1.003 253 K CB 0.919 32.861 32.500 -0.930 0.000 1.009 253 K HN 1.029 nan 8.250 nan 0.000 0.577 254 G N 0.174 108.069 108.800 -1.509 0.000 2.315 254 G HA2 -0.032 3.929 3.960 0.000 0.000 0.296 254 G HA3 -0.032 3.929 3.960 0.000 0.000 0.296 254 G C -1.485 173.307 174.900 -0.179 0.000 1.289 254 G CA -0.964 43.768 45.100 -0.614 0.000 0.996 254 G HN -0.020 nan 8.290 nan 0.000 0.487 255 I N 1.296 121.879 120.570 0.023 0.000 2.352 255 I HA 0.260 4.430 4.170 0.000 0.000 0.290 255 I C 1.503 177.628 176.117 0.014 0.000 1.036 255 I CA -0.505 60.823 61.300 0.048 0.000 1.336 255 I CB 1.401 39.413 38.000 0.020 0.000 1.407 255 I HN 0.526 nan 8.210 nan 0.000 0.497 256 L N 6.332 127.543 121.223 -0.020 0.000 2.127 256 L HA 0.220 4.560 4.340 0.000 0.000 0.203 256 L C 0.406 177.053 176.870 -0.371 0.000 1.080 256 L CA 1.613 56.309 54.840 -0.239 0.000 0.768 256 L CB -0.277 41.590 42.059 -0.320 0.000 0.924 256 L HN 0.650 nan 8.230 nan 0.000 0.444 257 N N -0.323 118.210 118.700 -0.278 0.000 2.310 257 N HA 0.194 4.934 4.740 0.000 0.000 0.292 257 N C -0.891 174.515 175.510 -0.173 0.000 1.049 257 N CA -0.520 52.347 53.050 -0.305 0.000 0.849 257 N CB 1.407 39.714 38.487 -0.300 0.000 1.532 257 N HN 0.012 nan 8.380 nan 0.000 0.479 258 E N 0.171 120.274 120.200 -0.162 0.000 2.435 258 E HA 0.022 4.372 4.350 0.000 0.000 0.256 258 E C 0.101 176.646 176.600 -0.092 0.000 1.245 258 E CA -0.248 56.089 56.400 -0.106 0.000 0.989 258 E CB 0.544 30.189 29.700 -0.092 0.000 0.983 258 E HN 0.453 nan 8.360 nan 0.000 0.480 259 V N -0.756 119.115 119.914 -0.072 0.000 2.637 259 V HA 0.422 4.542 4.120 0.000 0.000 0.296 259 V C 0.090 176.155 176.094 -0.047 0.000 1.046 259 V CA -0.318 61.941 62.300 -0.069 0.000 1.066 259 V CB 0.617 32.392 31.823 -0.080 0.000 0.968 259 V HN 0.630 nan 8.190 nan 0.000 0.483 260 A N 4.556 127.363 122.820 -0.022 0.000 2.322 260 A HA 0.699 5.019 4.320 0.000 0.000 0.269 260 A C 0.938 178.542 177.584 0.032 0.000 1.094 260 A CA -0.045 52.012 52.037 0.034 0.000 0.807 260 A CB 0.202 19.274 19.000 0.120 0.000 1.047 260 A HN 2.084 nan 8.150 nan 0.000 0.487 261 G N 0.783 109.616 108.800 0.054 0.000 2.202 261 G HA2 0.274 4.234 3.960 0.000 0.000 0.251 261 G HA3 0.274 4.234 3.960 0.000 0.000 0.251 261 G C 0.503 175.410 174.900 0.013 0.000 1.219 261 G CA 0.777 45.894 45.100 0.029 0.000 0.943 261 G HN 1.386 nan 8.290 nan 0.000 0.465 262 N N -0.365 118.325 118.700 -0.016 0.000 2.716 262 N HA -0.217 4.523 4.740 0.000 0.000 0.250 262 N C -0.059 175.414 175.510 -0.063 0.000 1.033 262 N CA 1.682 54.706 53.050 -0.043 0.000 0.727 262 N CB -1.064 37.398 38.487 -0.041 0.000 0.950 262 N HN 0.934 nan 8.380 nan 0.000 0.541 263 T N -1.495 113.027 114.554 -0.053 0.000 3.295 263 T HA 0.470 4.820 4.350 0.000 0.000 0.331 263 T C -2.318 172.328 174.700 -0.090 0.000 1.142 263 T CA -0.868 61.192 62.100 -0.065 0.000 1.078 263 T CB 1.621 70.499 68.868 0.016 0.000 1.150 263 T HN -0.063 nan 8.240 nan 0.000 0.465 264 P HA 0.124 nan 4.420 nan 0.000 0.231 264 P C 0.562 177.670 177.300 -0.321 0.000 1.168 264 P CA 0.416 63.328 63.100 -0.313 0.000 0.779 264 P CB -0.171 31.331 31.700 -0.330 0.000 0.844 265 T N -1.465 113.060 114.554 -0.048 0.000 2.799 265 T HA 0.406 4.756 4.350 0.000 0.000 0.286 265 T C -0.187 174.598 174.700 0.141 0.000 0.973 265 T CA -0.758 61.397 62.100 0.092 0.000 1.035 265 T CB 1.062 70.090 68.868 0.267 0.000 0.932 265 T HN -0.208 nan 8.240 nan 0.000 0.469 266 N N 1.356 120.069 118.700 0.022 0.000 2.354 266 N HA 0.332 5.072 4.740 0.000 0.000 0.287 266 N C -1.876 173.571 175.510 -0.105 0.000 1.016 266 N CA -0.500 52.513 53.050 -0.062 0.000 0.871 266 N CB 1.548 40.002 38.487 -0.055 0.000 1.299 266 N HN 0.924 nan 8.380 nan 0.000 0.482 267 H N 1.184 120.023 119.070 -0.385 0.000 3.108 267 H HA 0.271 4.827 4.556 0.000 0.000 0.329 267 H C -0.932 174.222 175.328 -0.291 0.000 0.978 267 H CA -0.622 55.251 56.048 -0.292 0.000 1.413 267 H CB 0.807 30.378 29.762 -0.318 0.000 1.670 267 H HN 0.386 nan 8.280 nan 0.000 0.512 268 Q N 2.765 122.398 119.800 -0.279 0.000 2.214 268 Q HA 0.780 5.120 4.340 0.000 0.000 0.251 268 Q C -1.055 174.639 176.000 -0.511 0.000 0.936 268 Q CA -1.050 54.490 55.803 -0.438 0.000 0.894 268 Q CB 1.933 30.447 28.738 -0.373 0.000 1.252 268 Q HN 0.566 nan 8.270 nan 0.000 0.448 269 A N 1.657 123.981 122.820 -0.827 0.000 2.386 269 A HA 0.798 5.118 4.320 0.000 0.000 0.311 269 A C -1.082 175.808 177.584 -1.158 0.000 1.068 269 A CA -0.783 50.397 52.037 -1.428 0.000 0.743 269 A CB 0.903 19.356 19.000 -0.912 0.000 1.258 269 A HN 0.707 nan 8.150 nan 0.000 0.429 270 I N 3.118 122.857 120.570 -1.384 0.000 2.436 270 I HA 0.533 4.703 4.170 0.000 0.000 0.289 270 I C -0.462 175.612 176.117 -0.073 0.000 1.010 270 I CA -0.453 60.562 61.300 -0.475 0.000 1.098 270 I CB 1.623 39.401 38.000 -0.371 0.000 1.266 270 I HN 0.706 nan 8.210 nan 0.000 0.434 271 I N 1.801 122.398 120.570 0.045 0.000 2.865 271 I HA 0.606 4.776 4.170 0.000 0.000 0.302 271 I C -0.947 175.346 176.117 0.293 0.000 1.140 271 I CA -0.749 60.687 61.300 0.226 0.000 1.021 271 I CB 2.306 40.453 38.000 0.244 0.000 1.233 271 I HN 0.533 nan 8.210 nan 0.000 0.427 272 E N 3.619 124.019 120.200 0.333 0.000 2.109 272 E HA 0.441 4.791 4.350 0.000 0.000 0.278 272 E C -2.132 174.683 176.600 0.358 0.000 0.954 272 E CA -0.587 55.990 56.400 0.295 0.000 0.779 272 E CB 1.396 31.281 29.700 0.307 0.000 1.093 272 E HN 0.552 nan 8.360 nan 0.000 0.401 273 F N 5.395 125.441 119.950 0.161 0.000 2.579 273 F HA 0.327 4.854 4.527 0.000 0.000 0.325 273 F C -0.714 175.159 175.800 0.122 0.000 1.162 273 F CA -0.970 57.111 58.000 0.135 0.000 0.946 273 F CB 1.017 40.065 39.000 0.081 0.000 1.211 273 F HN 0.528 nan 8.300 nan 0.000 0.447 274 N N 5.575 124.013 118.700 -0.437 0.000 2.714 274 N HA -0.266 4.474 4.740 0.000 0.000 0.253 274 N C -0.046 175.359 175.510 -0.176 0.000 1.024 274 N CA 1.238 54.041 53.050 -0.411 0.000 0.726 274 N CB -0.996 37.095 38.487 -0.661 0.000 0.908 274 N HN 0.856 nan 8.380 nan 0.000 0.542 275 N N -2.618 116.004 118.700 -0.129 0.000 2.732 275 N HA -0.229 4.511 4.740 0.000 0.000 0.250 275 N C -0.491 174.917 175.510 -0.169 0.000 1.097 275 N CA 1.479 54.464 53.050 -0.109 0.000 0.812 275 N CB -0.489 37.968 38.487 -0.049 0.000 1.148 275 N HN 0.646 nan 8.380 nan 0.000 0.572 276 K N 0.199 120.465 120.400 -0.222 0.000 2.340 276 K HA 0.466 4.786 4.320 0.000 0.000 0.244 276 K C -0.508 175.729 176.600 -0.606 0.000 0.973 276 K CA -0.598 55.472 56.287 -0.360 0.000 0.828 276 K CB 1.843 34.174 32.500 -0.282 0.000 1.226 276 K HN 0.067 nan 8.250 nan 0.000 0.437 277 H N 1.003 119.763 119.070 -0.517 0.000 2.495 277 H HA 0.299 4.855 4.556 -0.000 0.000 0.348 277 H C -1.072 173.846 175.328 -0.685 0.000 1.113 277 H CA -0.418 55.374 56.048 -0.427 0.000 1.195 277 H CB 1.101 30.647 29.762 -0.361 0.000 1.521 277 H HN 0.451 nan 8.280 nan 0.000 0.509 278 Y N 1.678 121.979 120.300 0.002 0.000 2.364 278 Y HA 0.207 4.757 4.550 0.000 0.000 0.340 278 Y C -0.478 175.406 175.900 -0.028 0.000 0.975 278 Y CA -0.927 57.162 58.100 -0.019 0.000 1.089 278 Y CB 1.593 40.067 38.460 0.024 0.000 1.192 278 Y HN 0.472 nan 8.280 nan 0.000 0.454 279 F N 5.317 125.239 119.950 -0.046 0.000 2.382 279 F HA 0.640 5.167 4.527 0.000 0.000 0.361 279 F C -1.175 174.656 175.800 0.052 0.000 1.109 279 F CA -1.000 56.934 58.000 -0.110 0.000 1.031 279 F CB 0.178 39.053 39.000 -0.208 0.000 1.234 279 F HN 0.330 nan 8.300 nan 0.000 0.445 280 I N 7.590 127.873 120.570 -0.477 0.000 2.385 280 I HA 0.418 4.588 4.170 0.000 0.000 0.294 280 I C -0.780 175.026 176.117 -0.519 0.000 0.988 280 I CA -0.762 60.309 61.300 -0.382 0.000 1.265 280 I CB 1.227 39.037 38.000 -0.316 0.000 1.388 280 I HN 0.706 nan 8.210 nan 0.000 0.480 281 Y N 3.179 123.174 120.300 -0.509 0.000 2.871 281 Y HA 0.564 5.114 4.550 0.000 0.000 0.331 281 Y C -1.140 174.644 175.900 -0.194 0.000 1.378 281 Y CA -1.281 56.552 58.100 -0.445 0.000 1.079 281 Y CB 1.078 39.251 38.460 -0.478 0.000 1.441 281 Y HN 0.595 nan 8.280 nan 0.000 0.446 282 H N -0.604 118.456 119.070 -0.018 0.000 2.865 282 H HA 0.830 5.386 4.556 -0.000 0.000 0.372 282 H C -1.418 173.937 175.328 0.045 0.000 1.173 282 H CA -0.519 55.472 56.048 -0.095 0.000 1.147 282 H CB 2.610 32.341 29.762 -0.053 0.000 1.805 282 H HN 1.029 nan 8.280 nan 0.000 0.553 283 T N -2.026 112.648 114.554 0.201 0.000 2.865 283 T HA 0.444 4.794 4.350 0.000 0.000 0.294 283 T C 0.639 175.376 174.700 0.062 0.000 1.119 283 T CA -0.543 61.651 62.100 0.156 0.000 1.007 283 T CB 1.496 70.433 68.868 0.115 0.000 1.225 283 T HN 0.775 nan 8.240 nan 0.000 0.515 284 G N -0.697 108.120 108.800 0.028 0.000 3.523 284 G HA2 0.482 4.442 3.960 0.000 0.000 0.270 284 G HA3 0.482 4.442 3.960 0.000 0.000 0.270 284 G C 0.947 175.849 174.900 0.004 0.000 1.134 284 G CA 0.110 45.193 45.100 -0.027 0.000 0.825 284 G HN 1.097 nan 8.290 nan 0.000 0.534 285 A N -0.036 122.803 122.820 0.031 0.000 2.251 285 A HA 0.553 4.873 4.320 0.000 0.000 0.209 285 A C 1.569 179.184 177.584 0.051 0.000 1.187 285 A CA 0.522 52.578 52.037 0.032 0.000 0.823 285 A CB 0.006 19.022 19.000 0.027 0.000 0.846 285 A HN 0.471 nan 8.150 nan 0.000 0.486 286 G N -0.121 108.743 108.800 0.106 0.000 2.616 286 G HA2 0.493 4.453 3.960 0.000 0.000 0.268 286 G HA3 0.493 4.453 3.960 0.000 0.000 0.268 286 G C -0.058 174.950 174.900 0.180 0.000 1.213 286 G CA -0.700 44.486 45.100 0.143 0.000 0.926 286 G HN 0.519 nan 8.290 nan 0.000 0.523 287 R N -0.072 120.499 120.500 0.119 0.000 2.807 287 R HA 0.483 4.823 4.340 0.000 0.000 0.276 287 R C -2.581 173.773 176.300 0.091 0.000 0.979 287 R CA -1.560 54.611 56.100 0.118 0.000 0.928 287 R CB 1.820 32.146 30.300 0.044 0.000 1.191 287 R HN 0.417 nan 8.270 nan 0.000 0.471 288 P HA 0.108 nan 4.420 nan 0.000 0.282 288 P C -0.595 176.836 177.300 0.218 0.000 1.249 288 P CA -0.189 63.009 63.100 0.163 0.000 0.806 288 P CB 0.778 32.543 31.700 0.108 0.000 0.984 289 D N 0.553 121.016 120.400 0.104 0.000 2.689 289 D HA -0.136 4.504 4.640 0.000 0.000 0.237 289 D C 0.410 176.693 176.300 -0.029 0.000 1.148 289 D CA 1.148 55.167 54.000 0.032 0.000 0.656 289 D CB -1.238 39.572 40.800 0.016 0.000 1.050 289 D HN 0.638 nan 8.370 nan 0.000 0.426 290 G N -0.475 108.345 108.800 0.035 0.000 2.636 290 G HA2 0.621 4.581 3.960 0.000 0.000 0.246 290 G HA3 0.621 4.581 3.960 0.000 0.000 0.246 290 G C 0.722 175.536 174.900 -0.143 0.000 1.216 290 G CA 0.207 45.267 45.100 -0.067 0.000 0.854 290 G HN 1.144 nan 8.290 nan 0.000 0.572 291 G N -1.248 107.422 108.800 -0.217 0.000 2.350 291 G HA2 0.113 4.073 3.960 0.000 0.000 0.276 291 G HA3 0.113 4.073 3.960 0.000 0.000 0.276 291 G C 0.616 175.336 174.900 -0.301 0.000 1.313 291 G CA 0.495 45.467 45.100 -0.214 0.000 0.903 291 G HN 0.713 nan 8.290 nan 0.000 0.490 292 Q N -1.471 118.101 119.800 -0.379 0.000 2.188 292 Q HA -0.284 4.056 4.340 0.000 0.000 0.217 292 Q C 1.400 177.027 176.000 -0.622 0.000 1.018 292 Q CA 3.017 58.472 55.803 -0.581 0.000 0.910 292 Q CB -0.242 27.949 28.738 -0.912 0.000 0.979 292 Q HN 0.570 nan 8.270 nan 0.000 0.413 293 Y N -1.789 118.305 120.300 -0.343 0.000 2.612 293 Y HA 0.365 4.915 4.550 0.000 0.000 0.250 293 Y C -0.213 175.479 175.900 -0.348 0.000 1.175 293 Y CA -0.158 57.714 58.100 -0.381 0.000 1.205 293 Y CB 0.873 39.065 38.460 -0.447 0.000 1.201 293 Y HN -0.069 nan 8.280 nan 0.000 0.532 294 R N 0.664 120.947 120.500 -0.362 0.000 2.585 294 R HA 0.393 4.733 4.340 0.000 0.000 0.278 294 R C -0.340 175.658 176.300 -0.504 0.000 1.663 294 R CA -0.286 55.352 56.100 -0.770 0.000 1.592 294 R CB 0.953 30.412 30.300 -1.402 0.000 1.200 294 R HN 0.076 nan 8.270 nan 0.000 0.611 295 R N 0.183 120.562 120.500 -0.202 0.000 2.607 295 R HA 0.580 4.920 4.340 0.000 0.000 0.261 295 R C -0.367 175.977 176.300 0.074 0.000 1.051 295 R CA -0.574 55.446 56.100 -0.133 0.000 1.110 295 R CB 1.571 31.609 30.300 -0.436 0.000 1.158 295 R HN 0.186 nan 8.270 nan 0.000 0.543 296 S N 0.088 115.809 115.700 0.035 0.000 2.575 296 S HA 0.222 4.692 4.470 0.000 0.000 0.278 296 S C -0.772 173.786 174.600 -0.070 0.000 1.139 296 S CA -0.880 57.338 58.200 0.031 0.000 0.954 296 S CB 2.011 65.232 63.200 0.034 0.000 1.054 296 S HN 0.247 nan 8.310 nan 0.000 0.483 297 V N 3.264 123.097 119.914 -0.134 0.000 2.585 297 V HA 0.325 4.445 4.120 0.000 0.000 0.296 297 V C 0.327 176.120 176.094 -0.503 0.000 1.035 297 V CA 0.406 62.528 62.300 -0.296 0.000 1.084 297 V CB 0.764 32.407 31.823 -0.299 0.000 0.953 297 V HN 0.947 nan 8.190 nan 0.000 0.483 298 S N 5.027 120.315 115.700 -0.687 0.000 2.599 298 S HA 0.796 5.266 4.470 0.000 0.000 0.294 298 S C -0.626 173.499 174.600 -0.793 0.000 1.094 298 S CA -0.628 57.126 58.200 -0.744 0.000 0.931 298 S CB 2.051 64.791 63.200 -0.766 0.000 1.093 298 S HN 0.504 nan 8.310 nan 0.000 0.488 299 I N 1.247 121.594 120.570 -0.373 0.000 2.647 299 I HA 0.560 4.730 4.170 0.000 0.000 0.295 299 I C -1.090 175.134 176.117 0.177 0.000 1.078 299 I CA -0.486 60.766 61.300 -0.080 0.000 1.048 299 I CB 2.146 40.119 38.000 -0.044 0.000 1.239 299 I HN 0.455 nan 8.210 nan 0.000 0.421 300 D N 3.133 123.731 120.400 0.330 0.000 2.609 300 D HA 0.212 4.852 4.640 0.000 0.000 0.239 300 D C -1.304 175.072 176.300 0.127 0.000 1.229 300 D CA -0.513 53.639 54.000 0.254 0.000 0.808 300 D CB 2.812 43.779 40.800 0.279 0.000 1.448 300 D HN 0.465 nan 8.370 nan 0.000 0.433 301 E N 0.884 121.045 120.200 -0.065 0.000 2.331 301 E HA 0.388 4.739 4.350 0.000 0.000 0.272 301 E C -0.842 175.370 176.600 -0.647 0.000 1.036 301 E CA -0.458 55.680 56.400 -0.436 0.000 0.864 301 E CB 1.208 30.576 29.700 -0.552 0.000 1.035 301 E HN 0.270 nan 8.360 nan 0.000 0.408 302 L N 4.384 125.145 121.223 -0.771 0.000 2.325 302 L HA 0.523 4.863 4.340 0.000 0.000 0.278 302 L C -1.501 174.756 176.870 -1.023 0.000 1.023 302 L CA -0.478 53.907 54.840 -0.758 0.000 0.811 302 L CB 0.588 42.310 42.059 -0.562 0.000 1.249 302 L HN 0.489 nan 8.230 nan 0.000 0.431 303 F N 2.686 122.399 119.950 -0.395 0.000 2.556 303 F HA 0.445 4.972 4.527 0.000 0.000 0.314 303 F C -0.863 174.706 175.800 -0.385 0.000 1.106 303 F CA -0.552 57.275 58.000 -0.288 0.000 0.911 303 F CB 1.282 40.192 39.000 -0.151 0.000 1.190 303 F HN 0.226 nan 8.300 nan 0.000 0.448 304 Y N 1.614 121.895 120.300 -0.032 0.000 2.310 304 Y HA 0.327 4.877 4.550 -0.000 0.000 0.326 304 Y C 0.610 176.546 175.900 0.059 0.000 1.151 304 Y CA -0.654 57.418 58.100 -0.047 0.000 1.195 304 Y CB 0.662 39.056 38.460 -0.109 0.000 1.210 304 Y HN 0.485 nan 8.280 nan 0.000 0.483 305 N N 3.389 122.223 118.700 0.224 0.000 2.424 305 N HA 0.124 4.864 4.740 0.000 0.000 0.257 305 N C -1.733 173.890 175.510 0.189 0.000 1.250 305 N CA -1.612 51.537 53.050 0.165 0.000 0.946 305 N CB 0.429 38.992 38.487 0.126 0.000 1.175 305 N HN 0.343 nan 8.380 nan 0.000 0.477 306 P HA -0.087 nan 4.420 nan 0.000 0.220 306 P C 0.407 177.775 177.300 0.113 0.000 1.148 306 P CA 1.019 64.188 63.100 0.116 0.000 0.803 306 P CB 0.158 31.904 31.700 0.077 0.000 0.782 307 D N -1.729 118.739 120.400 0.113 0.000 2.347 307 D HA 0.039 4.679 4.640 0.000 0.000 0.215 307 D C 1.509 177.894 176.300 0.142 0.000 0.976 307 D CA 1.102 55.163 54.000 0.101 0.000 0.884 307 D CB -0.794 40.053 40.800 0.078 0.000 0.915 307 D HN 0.241 nan 8.370 nan 0.000 0.526 308 G N -0.455 108.480 108.800 0.225 0.000 2.231 308 G HA2 -0.223 3.737 3.960 0.000 0.000 0.206 308 G HA3 -0.223 3.737 3.960 0.000 0.000 0.206 308 G C 0.506 175.702 174.900 0.494 0.000 0.996 308 G CA 0.173 45.483 45.100 0.351 0.000 0.645 308 G HN 0.742 nan 8.290 nan 0.000 0.498 309 T N -0.043 114.721 114.554 0.350 0.000 2.856 309 T HA 0.614 4.964 4.350 0.000 0.000 0.306 309 T C 0.516 175.393 174.700 0.296 0.000 1.062 309 T CA -0.102 62.222 62.100 0.374 0.000 1.083 309 T CB 1.758 70.766 68.868 0.234 0.000 0.984 309 T HN 0.492 nan 8.240 nan 0.000 0.542 310 I N 1.609 122.273 120.570 0.156 0.000 2.359 310 I HA 0.298 4.468 4.170 0.000 0.000 0.294 310 I C 0.838 176.860 176.117 -0.159 0.000 0.987 310 I CA -1.036 60.135 61.300 -0.217 0.000 1.225 310 I CB 1.343 38.961 38.000 -0.637 0.000 1.366 310 I HN 0.543 nan 8.210 nan 0.000 0.466 311 K N 5.461 125.775 120.400 -0.142 0.000 2.436 311 K HA 0.116 4.436 4.320 0.000 0.000 0.275 311 K C 0.314 176.806 176.600 -0.180 0.000 0.999 311 K CA -0.267 55.962 56.287 -0.098 0.000 0.980 311 K CB 0.525 33.007 32.500 -0.031 0.000 0.919 311 K HN 0.524 nan 8.250 nan 0.000 0.484 312 R N 2.497 122.910 120.500 -0.145 0.000 2.640 312 R HA -0.011 4.329 4.340 0.000 0.000 0.270 312 R C 0.280 176.432 176.300 -0.246 0.000 1.024 312 R CA -0.326 55.653 56.100 -0.201 0.000 1.085 312 R CB 0.365 30.584 30.300 -0.135 0.000 0.963 312 R HN 0.411 nan 8.270 nan 0.000 0.426 313 I N 4.522 124.858 120.570 -0.390 0.000 2.634 313 I HA 0.008 4.178 4.170 0.000 0.000 0.284 313 I C 0.728 176.689 176.117 -0.260 0.000 1.124 313 I CA 0.238 61.278 61.300 -0.432 0.000 1.417 313 I CB 0.905 38.415 38.000 -0.817 0.000 1.396 313 I HN 0.350 nan 8.210 nan 0.000 0.571 317 T N 1.070 115.650 114.554 0.042 0.000 2.737 317 T HA -0.057 4.293 4.350 0.000 0.000 0.265 317 T C 1.775 176.486 174.700 0.017 0.000 1.038 317 T CA 1.767 63.882 62.100 0.025 0.000 1.144 317 T CB -0.281 68.596 68.868 0.015 0.000 0.866 317 T HN 0.831 nan 8.240 nan 0.000 0.434 318 E N 1.355 121.569 120.200 0.024 0.000 2.418 318 E HA 0.154 4.504 4.350 0.000 0.000 0.197 318 E C 1.556 178.172 176.600 0.028 0.000 1.026 318 E CA 0.651 57.063 56.400 0.021 0.000 0.862 318 E CB -0.803 28.911 29.700 0.023 0.000 0.799 318 E HN 0.511 nan 8.360 nan 0.000 0.518 319 G N 0.852 109.677 108.800 0.042 0.000 2.547 319 G HA2 -0.318 3.642 3.960 0.000 0.000 0.271 319 G HA3 -0.318 3.642 3.960 0.000 0.000 0.271 319 G C -0.257 174.691 174.900 0.079 0.000 1.209 319 G CA 0.147 45.279 45.100 0.054 0.000 0.959 319 G HN 0.282 nan 8.290 nan 0.000 0.563 320 V N 1.190 121.160 119.914 0.092 0.000 2.630 320 V HA 0.716 4.836 4.120 0.000 0.000 0.305 320 V C 1.084 177.242 176.094 0.105 0.000 1.046 320 V CA 0.229 62.611 62.300 0.137 0.000 0.934 320 V CB 1.355 33.317 31.823 0.232 0.000 1.003 320 V HN 1.906 nan 8.190 nan 0.000 0.451 321 A N 6.445 129.334 122.820 0.115 0.000 2.322 321 A HA 0.737 5.057 4.320 0.000 0.000 0.269 321 A C -2.387 175.243 177.584 0.077 0.000 1.094 321 A CA -1.299 50.786 52.037 0.080 0.000 0.807 321 A CB -0.034 19.010 19.000 0.073 0.000 1.047 321 A HN 0.708 nan 8.150 nan 0.000 0.487 322 P HA 0.112 nan 4.420 nan 0.000 0.269 322 P C -0.463 176.856 177.300 0.032 0.000 1.217 322 P CA 0.069 63.172 63.100 0.005 0.000 0.783 322 P CB 0.340 32.030 31.700 -0.017 0.000 0.898 323 N N 0.489 119.202 118.700 0.022 0.000 2.946 323 N HA 0.061 4.801 4.740 0.000 0.000 0.213 323 N C -1.059 174.431 175.510 -0.033 0.000 1.440 323 N CA -0.409 52.654 53.050 0.022 0.000 0.745 323 N CB 0.455 39.007 38.487 0.109 0.000 1.471 323 N HN 0.301 nan 8.380 nan 0.000 0.569 324 K N 0.076 120.448 120.400 -0.047 0.000 2.185 324 K HA 0.577 4.897 4.320 0.000 0.000 0.240 324 K C 0.251 176.792 176.600 -0.098 0.000 0.983 324 K CA -0.711 55.540 56.287 -0.060 0.000 0.873 324 K CB 1.626 34.111 32.500 -0.025 0.000 1.118 324 K HN 0.197 nan 8.250 nan 0.000 0.441 325 S N 0.000 115.640 115.700 -0.101 0.000 2.498 325 S HA 0.000 4.470 4.470 0.000 0.000 0.327 325 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 325 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517