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 2w0s_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRGALIVFEG LDKSGKTTQC MNIMESIPAN TIKYLNFPQR STVTGKMIDD DATA SEQUENCE YLTRKKTYND HIVNLLFCAN RWEFASFIQE QLEQGITLIV DRYAFSGVAY DATA SEQUENCE AAAKGASMTL SKSYESGLPK PDLVIFLESG SKEINRNVGE EIYEDVTFQQ DATA SEQUENCE KVLQEYKKMI EEGDIHWQII SSEFEEDVKK ELIKNIVIEA IHTVTGPVGQ DATA SEQUENCE LWM 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 R N 0.428 120.918 120.500 -0.016 0.000 2.840 3 R HA 0.610 4.954 4.340 0.007 0.000 0.282 3 R C 1.079 177.363 176.300 -0.026 0.000 1.133 3 R CA -0.091 55.994 56.100 -0.025 0.000 1.208 3 R CB -0.451 29.831 30.300 -0.031 0.000 1.160 3 R HN 0.234 nan 8.270 nan 0.000 0.576 4 G N -1.102 107.676 108.800 -0.037 0.000 2.634 4 G HA2 0.404 4.368 3.960 0.007 0.000 0.255 4 G HA3 0.404 4.368 3.960 0.007 0.000 0.255 4 G C -0.812 174.056 174.900 -0.054 0.000 1.205 4 G CA -0.450 44.625 45.100 -0.042 0.000 0.884 4 G HN 0.730 nan 8.290 nan 0.000 0.549 5 A N -0.342 122.440 122.820 -0.064 0.000 2.306 5 A HA 0.580 4.904 4.320 0.007 0.000 0.314 5 A C -0.488 177.034 177.584 -0.103 0.000 1.164 5 A CA -0.567 51.417 52.037 -0.087 0.000 0.822 5 A CB 1.348 20.286 19.000 -0.103 0.000 1.130 5 A HN 0.858 nan 8.150 nan 0.000 0.496 6 L N 3.795 124.943 121.223 -0.124 0.000 2.282 6 L HA 0.498 4.842 4.340 0.007 0.000 0.287 6 L C -0.789 175.964 176.870 -0.195 0.000 1.075 6 L CA 0.119 54.865 54.840 -0.157 0.000 0.839 6 L CB -0.327 41.629 42.059 -0.172 0.000 1.219 6 L HN 0.514 nan 8.230 nan 0.000 0.434 7 I N 5.755 126.219 120.570 -0.178 0.000 2.339 7 I HA 0.385 4.559 4.170 0.007 0.000 0.290 7 I C -0.635 175.365 176.117 -0.195 0.000 0.994 7 I CA -0.780 60.393 61.300 -0.211 0.000 1.191 7 I CB 1.674 39.568 38.000 -0.177 0.000 1.343 7 I HN 0.198 nan 8.210 nan 0.000 0.458 8 V N 6.734 126.489 119.914 -0.265 0.000 2.459 8 V HA 0.392 4.516 4.120 0.007 0.000 0.295 8 V C -0.476 175.501 176.094 -0.194 0.000 1.029 8 V CA -0.586 61.616 62.300 -0.162 0.000 0.874 8 V CB 1.774 33.519 31.823 -0.131 0.000 0.985 8 V HN 0.372 nan 8.190 nan 0.000 0.438 9 F N 3.309 123.257 119.950 -0.004 0.000 2.410 9 F HA 0.557 5.087 4.527 0.006 0.000 0.349 9 F C 0.695 176.532 175.800 0.063 0.000 1.117 9 F CA -0.039 57.965 58.000 0.007 0.000 1.104 9 F CB 1.208 40.215 39.000 0.012 0.000 1.122 9 F HN 0.442 nan 8.300 nan 0.000 0.483 10 E N 1.474 121.781 120.200 0.177 0.000 2.378 10 E HA 0.835 5.189 4.350 0.007 0.000 0.265 10 E C -0.222 176.255 176.600 -0.205 0.000 0.932 10 E CA -0.924 55.565 56.400 0.148 0.000 0.795 10 E CB 2.220 32.084 29.700 0.274 0.000 1.296 10 E HN 0.757 nan 8.360 nan 0.000 0.438 11 G N -0.175 108.431 108.800 -0.323 0.000 2.361 11 G HA2 0.133 4.097 3.960 0.007 0.000 0.305 11 G HA3 0.133 4.097 3.960 0.007 0.000 0.305 11 G C -0.998 173.908 174.900 0.009 0.000 1.367 11 G CA -0.987 43.736 45.100 -0.628 0.000 0.951 11 G HN 0.269 nan 8.290 nan 0.000 0.615 12 L N -0.126 121.118 121.223 0.035 0.000 2.468 12 L HA 0.290 4.634 4.340 0.007 0.000 0.253 12 L C 0.751 177.733 176.870 0.187 0.000 1.237 12 L CA -0.330 54.639 54.840 0.215 0.000 0.823 12 L CB 0.143 42.288 42.059 0.143 0.000 1.124 12 L HN 0.576 nan 8.230 nan 0.000 0.504 13 D N 0.355 120.898 120.400 0.238 0.000 2.414 13 D HA 0.062 4.706 4.640 0.007 0.000 0.242 13 D C 0.142 176.510 176.300 0.114 0.000 1.129 13 D CA 0.248 54.359 54.000 0.185 0.000 0.885 13 D CB 0.381 41.314 40.800 0.223 0.000 1.198 13 D HN 0.363 nan 8.370 nan 0.000 0.437 14 K N 0.294 120.743 120.400 0.082 0.000 3.341 14 K HA -0.186 4.138 4.320 0.007 0.000 0.305 14 K C 0.897 177.513 176.600 0.028 0.000 1.270 14 K CA 0.970 57.289 56.287 0.052 0.000 0.897 14 K CB -2.470 30.066 32.500 0.060 0.000 1.264 14 K HN 0.520 nan 8.250 nan 0.000 0.468 15 S N -0.520 115.189 115.700 0.014 0.000 2.603 15 S HA 0.234 4.708 4.470 0.007 0.000 0.220 15 S C 1.372 175.952 174.600 -0.034 0.000 0.967 15 S CA 0.952 59.136 58.200 -0.026 0.000 0.920 15 S CB 0.336 63.484 63.200 -0.087 0.000 0.773 15 S HN 0.967 nan 8.310 nan 0.000 0.529 16 G N 2.637 111.422 108.800 -0.025 0.000 2.147 16 G HA2 -0.362 3.602 3.960 0.007 0.000 0.244 16 G HA3 -0.362 3.602 3.960 0.007 0.000 0.244 16 G C 0.673 175.516 174.900 -0.095 0.000 1.005 16 G CA 0.484 45.556 45.100 -0.047 0.000 0.713 16 G HN 0.741 nan 8.290 nan 0.000 0.515 17 K N -0.878 119.467 120.400 -0.091 0.000 2.280 17 K HA -0.046 4.278 4.320 0.007 0.000 0.202 17 K C 2.090 178.509 176.600 -0.301 0.000 1.047 17 K CA 1.714 57.891 56.287 -0.184 0.000 0.942 17 K CB -0.492 31.991 32.500 -0.028 0.000 0.739 17 K HN 0.285 nan 8.250 nan 0.000 0.457 18 T N 1.547 116.006 114.554 -0.159 0.000 2.708 18 T HA -0.129 4.225 4.350 0.007 0.000 0.266 18 T C 1.870 176.430 174.700 -0.233 0.000 1.037 18 T CA 1.981 63.986 62.100 -0.158 0.000 1.146 18 T CB -0.595 68.240 68.868 -0.056 0.000 0.865 18 T HN 0.379 nan 8.240 nan 0.000 0.435 19 T N 2.561 117.007 114.554 -0.181 0.000 2.597 19 T HA -0.190 4.164 4.350 0.007 0.000 0.267 19 T C 2.113 176.670 174.700 -0.239 0.000 1.053 19 T CA 1.184 63.180 62.100 -0.173 0.000 1.165 19 T CB -0.438 68.361 68.868 -0.115 0.000 0.863 19 T HN 0.254 nan 8.240 nan 0.000 0.427 20 Q N 0.154 119.778 119.800 -0.293 0.000 2.181 20 Q HA -0.077 4.267 4.340 0.007 0.000 0.205 20 Q C 2.718 178.412 176.000 -0.510 0.000 0.980 20 Q CA 0.941 56.535 55.803 -0.348 0.000 0.862 20 Q CB -1.146 27.395 28.738 -0.328 0.000 0.905 20 Q HN 0.574 nan 8.270 nan 0.000 0.429 21 C N 0.147 119.029 119.300 -0.696 0.000 2.429 21 C HA -0.102 4.362 4.460 0.007 0.000 0.277 21 C C 2.735 177.448 174.990 -0.461 0.000 1.262 21 C CA 0.465 59.115 59.018 -0.612 0.000 1.733 21 C CB -0.760 26.632 27.740 -0.580 0.000 2.010 21 C HN 0.500 nan 8.230 nan 0.000 0.483 22 M N 1.071 120.425 119.600 -0.411 0.000 2.108 22 M HA -0.111 4.373 4.480 0.007 0.000 0.261 22 M C 1.855 178.030 176.300 -0.209 0.000 1.066 22 M CA 1.647 56.761 55.300 -0.310 0.000 1.107 22 M CB -1.658 30.801 32.600 -0.235 0.000 1.356 22 M HN 0.432 nan 8.290 nan 0.000 0.406 23 N N 0.981 119.575 118.700 -0.177 0.000 2.018 23 N HA -0.152 4.592 4.740 0.007 0.000 0.196 23 N C 1.666 177.120 175.510 -0.093 0.000 1.043 23 N CA 1.375 54.357 53.050 -0.112 0.000 0.856 23 N CB -0.651 37.784 38.487 -0.087 0.000 1.042 23 N HN 0.188 nan 8.380 nan 0.000 0.423 24 I N 1.058 121.575 120.570 -0.089 0.000 2.248 24 I HA -0.214 3.960 4.170 0.007 0.000 0.248 24 I C 2.034 178.114 176.117 -0.061 0.000 1.107 24 I CA 1.071 62.344 61.300 -0.045 0.000 1.373 24 I CB -0.348 37.663 38.000 0.018 0.000 1.055 24 I HN 0.145 nan 8.210 nan 0.000 0.418 25 M N -0.789 118.746 119.600 -0.108 0.000 2.296 25 M HA -0.135 4.349 4.480 0.007 0.000 0.265 25 M C 2.076 178.335 176.300 -0.069 0.000 1.064 25 M CA 1.419 56.662 55.300 -0.096 0.000 1.109 25 M CB -1.133 31.368 32.600 -0.164 0.000 1.396 25 M HN 0.311 nan 8.290 nan 0.000 0.430 26 E N -0.846 119.309 120.200 -0.074 0.000 2.190 26 E HA 0.020 4.374 4.350 0.007 0.000 0.191 26 E C 1.853 178.431 176.600 -0.038 0.000 0.978 26 E CA 0.562 56.930 56.400 -0.054 0.000 0.839 26 E CB 0.098 29.762 29.700 -0.059 0.000 0.787 26 E HN 0.268 nan 8.360 nan 0.000 0.473 27 S N 0.238 115.915 115.700 -0.038 0.000 2.561 27 S HA 0.123 4.597 4.470 0.007 0.000 0.225 27 S C 0.469 175.057 174.600 -0.020 0.000 0.977 27 S CA 0.478 58.662 58.200 -0.027 0.000 0.926 27 S CB 0.168 63.351 63.200 -0.028 0.000 0.769 27 S HN 0.104 nan 8.310 nan 0.000 0.533 28 I N 1.154 121.711 120.570 -0.020 0.000 2.686 28 I HA 0.343 4.517 4.170 0.007 0.000 0.295 28 I C -2.830 173.283 176.117 -0.007 0.000 1.114 28 I CA -2.665 58.628 61.300 -0.013 0.000 1.038 28 I CB 2.234 40.223 38.000 -0.017 0.000 1.238 28 I HN -0.234 nan 8.210 nan 0.000 0.420 29 P HA 0.112 nan 4.420 nan 0.000 0.267 29 P C 0.251 177.554 177.300 0.005 0.000 1.205 29 P CA -0.079 63.023 63.100 0.004 0.000 0.765 29 P CB 1.009 32.714 31.700 0.009 0.000 0.828 30 A N 2.946 125.770 122.820 0.006 0.000 2.168 30 A HA -0.120 4.204 4.320 0.007 0.000 0.215 30 A C 1.972 179.566 177.584 0.016 0.000 1.152 30 A CA 1.592 53.636 52.037 0.012 0.000 0.716 30 A CB -1.594 17.413 19.000 0.012 0.000 0.794 30 A HN 0.608 nan 8.150 nan 0.000 0.465 31 N N -0.152 118.556 118.700 0.012 0.000 2.571 31 N HA 0.029 4.773 4.740 0.007 0.000 0.189 31 N C 1.500 177.016 175.510 0.010 0.000 1.154 31 N CA 1.790 54.847 53.050 0.012 0.000 0.907 31 N CB -0.689 nan 38.487 nan 0.000 0.977 31 N HN 0.708 nan 8.380 nan 0.000 0.449 32 T N -4.525 110.035 114.554 0.010 0.000 3.058 32 T HA 0.471 4.825 4.350 0.007 0.000 0.278 32 T C 0.179 174.881 174.700 0.003 0.000 0.974 32 T CA -0.212 61.891 62.100 0.006 0.000 0.893 32 T CB -0.105 68.769 68.868 0.010 0.000 1.138 32 T HN 0.314 nan 8.240 nan 0.000 0.529 33 I N 0.706 121.283 120.570 0.012 0.000 2.865 33 I HA 0.749 4.923 4.170 0.007 0.000 0.302 33 I C -2.025 174.117 176.117 0.042 0.000 1.140 33 I CA -1.253 60.058 61.300 0.018 0.000 1.021 33 I CB 2.380 40.388 38.000 0.015 0.000 1.233 33 I HN -0.002 nan 8.210 nan 0.000 0.427 34 K N 5.289 125.724 120.400 0.059 0.000 2.507 34 K HA 0.327 4.651 4.320 0.007 0.000 0.251 34 K C -1.898 174.784 176.600 0.138 0.000 0.943 34 K CA -0.452 55.894 56.287 0.099 0.000 0.794 34 K CB 1.038 33.597 32.500 0.099 0.000 1.188 34 K HN 0.398 nan 8.250 nan 0.000 0.428 35 Y N 5.074 125.374 120.300 -0.001 0.000 2.327 35 Y HA 0.550 5.104 4.550 0.007 0.000 0.336 35 Y C -1.415 174.438 175.900 -0.078 0.000 1.035 35 Y CA -1.070 57.008 58.100 -0.037 0.000 1.165 35 Y CB 0.720 39.148 38.460 -0.053 0.000 1.181 35 Y HN 0.594 nan 8.280 nan 0.000 0.494 36 L N 7.674 128.552 121.223 -0.575 0.000 2.372 36 L HA 0.355 4.699 4.340 0.007 0.000 0.273 36 L C -0.894 175.419 176.870 -0.929 0.000 0.989 36 L CA -0.556 53.844 54.840 -0.734 0.000 0.841 36 L CB 1.006 42.813 42.059 -0.420 0.000 1.225 36 L HN 0.690 nan 8.230 nan 0.000 0.414 37 N N 3.732 121.806 118.700 -1.044 0.000 2.479 37 N HA 0.429 5.173 4.740 0.007 0.000 0.285 37 N C -1.460 173.620 175.510 -0.716 0.000 1.075 37 N CA 0.050 52.699 53.050 -0.668 0.000 0.967 37 N CB 1.097 39.319 38.487 -0.441 0.000 1.137 37 N HN 0.265 nan 8.380 nan 0.000 0.472 38 F N 2.652 122.545 119.950 -0.095 0.000 2.520 38 F HA 0.469 5.000 4.527 0.007 0.000 0.322 38 F C -1.690 174.143 175.800 0.056 0.000 1.103 38 F CA -1.755 56.232 58.000 -0.022 0.000 0.926 38 F CB 2.226 41.250 39.000 0.040 0.000 1.154 38 F HN 0.351 nan 8.300 nan 0.000 0.453 39 P HA 0.121 nan 4.420 nan 0.000 0.276 39 P C -1.274 176.091 177.300 0.108 0.000 1.244 39 P CA -0.663 62.644 63.100 0.345 0.000 0.801 39 P CB 0.850 32.736 31.700 0.309 0.000 1.006 40 Q N 1.119 120.967 119.800 0.079 0.000 2.566 40 Q HA 0.138 4.482 4.340 0.007 0.000 0.221 40 Q C 0.782 176.796 176.000 0.022 0.000 1.195 40 Q CA 0.293 56.041 55.803 -0.092 0.000 0.967 40 Q CB -0.341 28.280 28.738 -0.196 0.000 1.337 40 Q HN 0.211 nan 8.270 nan 0.000 0.553 41 R N 0.464 120.967 120.500 0.006 0.000 2.357 41 R HA -0.034 4.310 4.340 0.007 0.000 0.202 41 R C 1.125 177.437 176.300 0.021 0.000 1.047 41 R CA 0.970 57.084 56.100 0.022 0.000 1.034 41 R CB 0.248 30.563 30.300 0.026 0.000 0.875 41 R HN 0.531 nan 8.270 nan 0.000 0.473 42 S N -0.133 115.580 115.700 0.022 0.000 2.425 42 S HA -0.081 4.393 4.470 0.007 0.000 0.225 42 S C 1.507 176.128 174.600 0.035 0.000 1.024 42 S CA 0.632 58.846 58.200 0.023 0.000 0.951 42 S CB -0.278 62.931 63.200 0.015 0.000 0.796 42 S HN 0.417 nan 8.310 nan 0.000 0.498 43 T N 0.636 115.228 114.554 0.063 0.000 2.681 43 T HA 0.247 4.601 4.350 0.007 0.000 0.333 43 T C 1.503 176.218 174.700 0.025 0.000 1.049 43 T CA 0.029 62.162 62.100 0.055 0.000 1.002 43 T CB 0.024 68.953 68.868 0.101 0.000 1.161 43 T HN -0.032 nan 8.240 nan 0.000 0.519 44 V N 1.273 121.194 119.914 0.012 0.000 2.379 44 V HA -0.091 4.033 4.120 0.007 0.000 0.245 44 V C 3.170 179.254 176.094 -0.018 0.000 1.044 44 V CA 2.142 64.440 62.300 -0.003 0.000 1.036 44 V CB -1.674 30.143 31.823 -0.010 0.000 0.664 44 V HN 1.130 nan 8.190 nan 0.000 0.453 45 T N -1.506 113.036 114.554 -0.020 0.000 3.023 45 T HA 0.028 4.382 4.350 0.007 0.000 0.266 45 T C 1.916 176.566 174.700 -0.082 0.000 1.093 45 T CA 1.110 63.170 62.100 -0.067 0.000 1.129 45 T CB -0.319 68.517 68.868 -0.052 0.000 0.899 45 T HN 0.451 nan 8.240 nan 0.000 0.491 46 G N 1.881 110.671 108.800 -0.017 0.000 2.414 46 G HA2 -0.108 3.856 3.960 0.007 0.000 0.215 46 G HA3 -0.108 3.856 3.960 0.007 0.000 0.215 46 G C 1.692 176.581 174.900 -0.018 0.000 1.188 46 G CA 0.374 45.468 45.100 -0.010 0.000 0.783 46 G HN 0.477 nan 8.290 nan 0.000 0.537 47 K N -0.333 120.066 120.400 -0.002 0.000 2.097 47 K HA 0.048 4.372 4.320 0.007 0.000 0.206 47 K C 2.649 179.261 176.600 0.021 0.000 1.049 47 K CA 0.975 57.271 56.287 0.014 0.000 0.933 47 K CB -0.225 32.287 32.500 0.019 0.000 0.717 47 K HN 0.309 nan 8.250 nan 0.000 0.442 48 M N 0.498 120.092 119.600 -0.010 0.000 2.099 48 M HA -0.140 4.344 4.480 0.007 0.000 0.262 48 M C 2.213 178.489 176.300 -0.040 0.000 1.067 48 M CA 1.548 56.842 55.300 -0.010 0.000 1.124 48 M CB -0.385 32.145 32.600 -0.117 0.000 1.353 48 M HN 0.102 nan 8.290 nan 0.000 0.410 49 I N 0.146 120.628 120.570 -0.146 0.000 2.208 49 I HA -0.325 3.849 4.170 0.007 0.000 0.245 49 I C 2.052 178.197 176.117 0.047 0.000 1.097 49 I CA 1.321 62.523 61.300 -0.164 0.000 1.363 49 I CB -0.665 37.111 38.000 -0.373 0.000 1.051 49 I HN 0.305 nan 8.210 nan 0.000 0.413 50 D N 1.168 121.595 120.400 0.044 0.000 2.123 50 D HA -0.213 4.431 4.640 0.007 0.000 0.196 50 D C 1.765 178.125 176.300 0.101 0.000 0.992 50 D CA 1.424 55.469 54.000 0.075 0.000 0.833 50 D CB -0.100 40.731 40.800 0.051 0.000 0.954 50 D HN 0.214 nan 8.370 nan 0.000 0.455 51 D N -1.121 119.354 120.400 0.125 0.000 2.149 51 D HA -0.189 4.455 4.640 0.007 0.000 0.198 51 D C 1.779 178.192 176.300 0.188 0.000 0.990 51 D CA 0.738 54.825 54.000 0.145 0.000 0.839 51 D CB -0.438 40.468 40.800 0.177 0.000 0.948 51 D HN 0.385 nan 8.370 nan 0.000 0.460 52 Y N 1.037 121.418 120.300 0.136 0.000 2.220 52 Y HA -0.033 4.521 4.550 0.006 0.000 0.291 52 Y C 2.106 178.041 175.900 0.059 0.000 1.129 52 Y CA 1.070 59.255 58.100 0.143 0.000 1.161 52 Y CB -0.289 38.288 38.460 0.194 0.000 0.997 52 Y HN -0.110 nan 8.280 nan 0.000 0.522 53 L N -0.316 120.926 121.223 0.032 0.000 2.156 53 L HA -0.124 4.220 4.340 0.007 0.000 0.208 53 L C 2.174 178.993 176.870 -0.085 0.000 1.095 53 L CA 1.705 56.508 54.840 -0.063 0.000 0.770 53 L CB -0.731 41.407 42.059 0.133 0.000 0.914 53 L HN 0.361 nan 8.230 nan 0.000 0.439 54 T N -3.447 111.090 114.554 -0.027 0.000 3.188 54 T HA 0.114 4.468 4.350 0.007 0.000 0.250 54 T C 0.923 175.593 174.700 -0.050 0.000 1.077 54 T CA -0.394 61.691 62.100 -0.025 0.000 0.967 54 T CB -0.126 68.748 68.868 0.010 0.000 1.006 54 T HN 0.288 nan 8.240 nan 0.000 0.552 55 R N 0.677 121.117 120.500 -0.100 0.000 3.770 55 R HA -0.150 4.194 4.340 0.007 0.000 0.305 55 R C 0.530 176.800 176.300 -0.051 0.000 1.184 55 R CA 1.359 57.396 56.100 -0.105 0.000 0.823 55 R CB -1.938 28.301 30.300 -0.102 0.000 1.285 55 R HN 0.752 nan 8.270 nan 0.000 0.499 56 K N 0.214 120.604 120.400 -0.017 0.000 2.514 56 K HA 0.319 4.643 4.320 0.007 0.000 0.207 56 K C -0.104 176.493 176.600 -0.004 0.000 1.035 56 K CA -0.345 55.937 56.287 -0.007 0.000 1.113 56 K CB 0.807 33.309 32.500 0.004 0.000 0.846 56 K HN 0.054 nan 8.250 nan 0.000 0.491 57 K N 0.583 120.980 120.400 -0.004 0.000 2.636 57 K HA 0.106 4.430 4.320 0.007 0.000 0.268 57 K C -1.518 175.067 176.600 -0.024 0.000 0.958 57 K CA -0.395 55.853 56.287 -0.065 0.000 0.875 57 K CB 1.914 34.381 32.500 -0.055 0.000 1.382 57 K HN 0.265 nan 8.250 nan 0.000 0.405 58 T N -0.911 113.548 114.554 -0.157 0.000 2.940 58 T HA 0.737 5.091 4.350 0.007 0.000 0.288 58 T C -0.924 173.596 174.700 -0.299 0.000 1.045 58 T CA -0.776 61.331 62.100 0.012 0.000 1.018 58 T CB 1.049 69.948 68.868 0.051 0.000 1.151 58 T HN 0.419 nan 8.240 nan 0.000 0.529 59 Y N -1.144 119.224 120.300 0.114 0.000 2.625 59 Y HA 0.457 5.011 4.550 0.007 0.000 0.338 59 Y C 0.198 176.109 175.900 0.018 0.000 1.123 59 Y CA -1.370 56.736 58.100 0.010 0.000 1.046 59 Y CB 1.400 39.800 38.460 -0.100 0.000 1.299 59 Y HN 0.589 nan 8.280 nan 0.000 0.464 60 N N 1.585 120.402 118.700 0.195 0.000 2.345 60 N HA -0.076 4.668 4.740 0.007 0.000 0.243 60 N C 0.538 176.128 175.510 0.132 0.000 1.246 60 N CA 0.614 53.760 53.050 0.160 0.000 0.863 60 N CB 0.389 38.981 38.487 0.175 0.000 1.096 60 N HN 0.605 nan 8.380 nan 0.000 0.446 61 D N 0.594 121.071 120.400 0.129 0.000 2.182 61 D HA -0.188 4.456 4.640 0.007 0.000 0.201 61 D C 1.243 177.557 176.300 0.023 0.000 0.986 61 D CA 1.259 55.304 54.000 0.076 0.000 0.847 61 D CB -0.066 40.770 40.800 0.061 0.000 0.942 61 D HN 0.593 nan 8.370 nan 0.000 0.467 62 H N -0.306 118.794 119.070 0.049 0.000 2.421 62 H HA -0.073 4.487 4.556 0.006 0.000 0.298 62 H C 1.917 177.235 175.328 -0.016 0.000 1.087 62 H CA 0.648 56.712 56.048 0.027 0.000 1.330 62 H CB 0.339 30.115 29.762 0.023 0.000 1.388 62 H HN 0.150 nan 8.280 nan 0.000 0.526 63 I N 0.218 120.842 120.570 0.090 0.000 2.584 63 I HA -0.153 4.021 4.170 0.007 0.000 0.255 63 I C 2.696 178.726 176.117 -0.144 0.000 1.145 63 I CA 0.509 61.797 61.300 -0.020 0.000 1.462 63 I CB -0.725 37.290 38.000 0.026 0.000 1.102 63 I HN 0.078 nan 8.210 nan 0.000 0.433 64 V N -0.334 119.490 119.914 -0.151 0.000 2.379 64 V HA -0.134 3.990 4.120 0.007 0.000 0.245 64 V C 2.190 178.316 176.094 0.054 0.000 1.044 64 V CA 1.712 63.882 62.300 -0.216 0.000 1.036 64 V CB -0.906 30.676 31.823 -0.401 0.000 0.664 64 V HN 0.253 nan 8.190 nan 0.000 0.453 65 N N 1.923 120.671 118.700 0.079 0.000 2.094 65 N HA -0.131 4.613 4.740 0.007 0.000 0.191 65 N C 1.635 177.198 175.510 0.089 0.000 1.023 65 N CA 2.260 55.386 53.050 0.128 0.000 0.857 65 N CB -0.643 37.888 38.487 0.074 0.000 1.013 65 N HN 0.716 nan 8.380 nan 0.000 0.426 66 L N -1.376 119.830 121.223 -0.029 0.000 2.375 66 L HA 0.246 4.590 4.340 0.007 0.000 0.215 66 L C 1.608 178.440 176.870 -0.062 0.000 1.108 66 L CA 1.021 55.807 54.840 -0.091 0.000 0.830 66 L CB -1.328 40.617 42.059 -0.191 0.000 0.959 66 L HN 0.074 nan 8.230 nan 0.000 0.457 67 L N -1.103 120.052 121.223 -0.114 0.000 2.017 67 L HA -0.171 4.173 4.340 0.007 0.000 0.208 67 L C 2.567 179.360 176.870 -0.127 0.000 1.073 67 L CA 1.477 56.201 54.840 -0.193 0.000 0.745 67 L CB -0.542 41.280 42.059 -0.394 0.000 0.894 67 L HN 0.178 nan 8.230 nan 0.000 0.432 68 F N -0.930 118.995 119.950 -0.041 0.000 2.102 68 F HA -0.265 4.266 4.527 0.007 0.000 0.298 68 F C 2.799 178.593 175.800 -0.010 0.000 1.105 68 F CA 1.505 59.498 58.000 -0.012 0.000 1.239 68 F CB -0.944 38.048 39.000 -0.012 0.000 0.991 68 F HN 0.177 nan 8.300 nan 0.000 0.474 69 C N -0.031 119.397 119.300 0.212 0.000 2.413 69 C HA -0.159 4.305 4.460 0.007 0.000 0.278 69 C C 3.143 178.302 174.990 0.281 0.000 1.224 69 C CA 1.466 60.605 59.018 0.201 0.000 1.732 69 C CB -1.436 26.424 27.740 0.201 0.000 2.050 69 C HN 0.505 nan 8.230 nan 0.000 0.463 70 A N 0.242 123.178 122.820 0.194 0.000 1.948 70 A HA -0.272 4.052 4.320 0.007 0.000 0.220 70 A C 2.125 179.833 177.584 0.207 0.000 1.177 70 A CA 2.137 54.288 52.037 0.191 0.000 0.636 70 A CB -1.162 17.866 19.000 0.046 0.000 0.815 70 A HN 0.846 nan 8.150 nan 0.000 0.449 71 N N -0.595 118.196 118.700 0.151 0.000 2.149 71 N HA -0.198 4.546 4.740 0.007 0.000 0.188 71 N C 1.991 177.685 175.510 0.307 0.000 1.019 71 N CA 1.445 54.619 53.050 0.208 0.000 0.857 71 N CB -0.110 38.466 38.487 0.148 0.000 0.997 71 N HN 0.568 nan 8.380 nan 0.000 0.426 72 R N -0.639 119.921 120.500 0.100 0.000 2.062 72 R HA -0.070 4.274 4.340 0.007 0.000 0.226 72 R C 2.082 178.419 176.300 0.062 0.000 1.125 72 R CA 1.429 57.450 56.100 -0.133 0.000 0.966 72 R CB -0.358 29.593 30.300 -0.583 0.000 0.861 72 R HN 0.307 nan 8.270 nan 0.000 0.433 73 W N 1.894 123.234 121.300 0.067 0.000 2.331 73 W HA -0.177 4.485 4.660 0.003 0.000 0.291 73 W C 1.897 178.470 176.519 0.091 0.000 1.214 73 W CA 1.109 58.497 57.345 0.072 0.000 1.228 73 W CB -0.193 29.281 29.460 0.023 0.000 1.135 73 W HN 0.219 nan 8.180 nan 0.000 0.537 74 E N -1.048 119.316 120.200 0.274 0.000 2.187 74 E HA -0.240 4.114 4.350 0.007 0.000 0.199 74 E C 1.393 177.917 176.600 -0.125 0.000 1.004 74 E CA 1.353 57.756 56.400 0.006 0.000 0.813 74 E CB -0.617 28.984 29.700 -0.164 0.000 0.736 74 E HN 0.368 nan 8.360 nan 0.000 0.468 75 F N -0.700 119.363 119.950 0.187 0.000 2.678 75 F HA 0.299 4.831 4.527 0.009 0.000 0.305 75 F C 2.001 177.941 175.800 0.233 0.000 1.090 75 F CA 0.083 58.217 58.000 0.224 0.000 1.272 75 F CB 0.238 39.414 39.000 0.293 0.000 1.060 75 F HN -0.059 nan 8.300 nan 0.000 0.576 76 A N -0.441 122.537 122.820 0.263 0.000 1.940 76 A HA -0.183 4.141 4.320 0.007 0.000 0.219 76 A C 2.422 180.106 177.584 0.168 0.000 1.176 76 A CA 2.207 54.321 52.037 0.129 0.000 0.631 76 A CB -0.926 18.043 19.000 -0.051 0.000 0.814 76 A HN 0.268 nan 8.150 nan 0.000 0.446 77 S N -1.444 114.370 115.700 0.190 0.000 2.348 77 S HA -0.144 4.330 4.470 0.007 0.000 0.221 77 S C 1.664 176.370 174.600 0.176 0.000 1.033 77 S CA 1.542 59.836 58.200 0.157 0.000 1.010 77 S CB -0.501 62.780 63.200 0.135 0.000 0.891 77 S HN 0.634 nan 8.310 nan 0.000 0.442 78 F N 2.079 122.083 119.950 0.090 0.000 2.091 78 F HA -0.161 4.367 4.527 0.001 0.000 0.299 78 F C 1.811 177.673 175.800 0.104 0.000 1.103 78 F CA 1.365 59.429 58.000 0.107 0.000 1.228 78 F CB -0.425 38.682 39.000 0.179 0.000 0.984 78 F HN 0.169 nan 8.300 nan 0.000 0.477 79 I N 0.000 120.704 120.570 0.223 0.000 2.076 79 I HA -0.371 3.803 4.170 0.007 0.000 0.237 79 I C 2.531 178.615 176.117 -0.055 0.000 1.059 79 I CA 1.798 63.138 61.300 0.067 0.000 1.317 79 I CB -0.846 37.248 38.000 0.157 0.000 1.037 79 I HN 0.189 nan 8.210 nan 0.000 0.398 80 Q N 1.411 121.210 119.800 -0.002 0.000 2.103 80 Q HA -0.315 4.029 4.340 0.007 0.000 0.213 80 Q C 1.906 177.868 176.000 -0.063 0.000 1.008 80 Q CA 2.381 58.172 55.803 -0.020 0.000 0.879 80 Q CB -0.314 28.435 28.738 0.018 0.000 0.946 80 Q HN 0.483 nan 8.270 nan 0.000 0.413 81 E N -0.757 119.392 120.200 -0.085 0.000 2.058 81 E HA -0.232 4.122 4.350 0.007 0.000 0.194 81 E C 2.205 178.700 176.600 -0.174 0.000 0.997 81 E CA 1.440 57.772 56.400 -0.114 0.000 0.801 81 E CB -0.084 29.552 29.700 -0.106 0.000 0.746 81 E HN 0.404 nan 8.360 nan 0.000 0.450 82 Q N 0.300 119.920 119.800 -0.300 0.000 2.050 82 Q HA -0.142 4.202 4.340 0.007 0.000 0.202 82 Q C 2.482 178.387 176.000 -0.158 0.000 0.980 82 Q CA 1.126 56.756 55.803 -0.288 0.000 0.840 82 Q CB -0.408 28.068 28.738 -0.437 0.000 0.898 82 Q HN 0.374 nan 8.270 nan 0.000 0.424 83 L N 0.642 121.786 121.223 -0.131 0.000 1.989 83 L HA -0.225 4.119 4.340 0.007 0.000 0.211 83 L C 2.394 179.224 176.870 -0.066 0.000 1.071 83 L CA 1.434 56.222 54.840 -0.086 0.000 0.749 83 L CB -0.535 41.480 42.059 -0.073 0.000 0.890 83 L HN 0.276 nan 8.230 nan 0.000 0.431 84 E N -0.198 119.965 120.200 -0.062 0.000 2.085 84 E HA -0.278 4.076 4.350 0.007 0.000 0.194 84 E C 2.036 178.610 176.600 -0.044 0.000 0.994 84 E CA 1.071 57.444 56.400 -0.045 0.000 0.801 84 E CB -0.072 29.606 29.700 -0.036 0.000 0.743 84 E HN 0.489 nan 8.360 nan 0.000 0.453 85 Q N -0.792 118.973 119.800 -0.059 0.000 2.515 85 Q HA -0.026 4.318 4.340 0.007 0.000 0.214 85 Q C 0.790 176.764 176.000 -0.044 0.000 0.971 85 Q CA 0.421 56.193 55.803 -0.051 0.000 0.952 85 Q CB 0.291 28.989 28.738 -0.065 0.000 0.999 85 Q HN 0.467 nan 8.270 nan 0.000 0.524 86 G N 0.529 109.304 108.800 -0.043 0.000 2.179 86 G HA2 -0.256 3.708 3.960 0.007 0.000 0.260 86 G HA3 -0.256 3.708 3.960 0.007 0.000 0.260 86 G C -0.063 174.817 174.900 -0.033 0.000 0.977 86 G CA -0.123 44.958 45.100 -0.032 0.000 0.641 86 G HN 0.239 nan 8.290 nan 0.000 0.533 87 I N 1.875 122.415 120.570 -0.050 0.000 2.441 87 I HA 0.411 4.585 4.170 0.007 0.000 0.287 87 I C 1.056 177.143 176.117 -0.050 0.000 1.049 87 I CA -0.571 60.700 61.300 -0.047 0.000 1.381 87 I CB 1.164 39.126 38.000 -0.062 0.000 1.409 87 I HN 0.001 nan 8.210 nan 0.000 0.523 88 T N 7.114 121.648 114.554 -0.035 0.000 2.856 88 T HA 0.502 4.856 4.350 0.007 0.000 0.292 88 T C 0.046 174.729 174.700 -0.028 0.000 0.980 88 T CA -0.372 61.705 62.100 -0.040 0.000 1.091 88 T CB 0.371 69.216 68.868 -0.038 0.000 0.936 88 T HN 0.253 nan 8.240 nan 0.000 0.503 89 L N 4.506 125.705 121.223 -0.041 0.000 2.296 89 L HA 0.496 4.840 4.340 0.007 0.000 0.286 89 L C -0.565 176.301 176.870 -0.006 0.000 1.023 89 L CA -0.929 53.898 54.840 -0.022 0.000 0.812 89 L CB 1.180 43.210 42.059 -0.047 0.000 1.223 89 L HN 0.408 nan 8.230 nan 0.000 0.421 90 I N 5.029 125.637 120.570 0.064 0.000 2.354 90 I HA 0.316 4.490 4.170 0.007 0.000 0.286 90 I C -0.195 176.032 176.117 0.183 0.000 1.007 90 I CA -0.488 60.901 61.300 0.147 0.000 1.167 90 I CB 1.592 39.713 38.000 0.201 0.000 1.320 90 I HN 0.138 nan 8.210 nan 0.000 0.458 91 V N 5.214 125.218 119.914 0.151 0.000 2.407 91 V HA 0.282 4.406 4.120 0.007 0.000 0.291 91 V C -0.083 176.148 176.094 0.228 0.000 1.018 91 V CA -0.766 61.594 62.300 0.100 0.000 0.842 91 V CB 2.139 33.960 31.823 -0.004 0.000 0.996 91 V HN 0.549 nan 8.190 nan 0.000 0.426 92 D N 5.596 126.114 120.400 0.196 0.000 2.339 92 D HA 0.341 4.985 4.640 0.007 0.000 0.256 92 D C 0.447 176.917 176.300 0.284 0.000 1.214 92 D CA 0.248 54.389 54.000 0.235 0.000 0.877 92 D CB 0.206 41.114 40.800 0.181 0.000 1.111 92 D HN 0.545 nan 8.370 nan 0.000 0.478 93 R N 1.121 121.818 120.500 0.327 0.000 1.052 93 R HA -0.262 4.082 4.340 0.007 0.000 0.427 93 R C -1.136 175.449 176.300 0.474 0.000 1.365 93 R CA 0.553 56.876 56.100 0.371 0.000 1.346 93 R CB -0.695 29.775 30.300 0.283 0.000 3.713 93 R HN 0.599 nan 8.270 nan 0.000 0.503 94 Y N -0.882 119.530 120.300 0.187 0.000 2.989 94 Y HA 0.446 4.999 4.550 0.005 0.000 0.301 94 Y C 0.834 176.666 175.900 -0.113 0.000 1.694 94 Y CA 0.350 58.437 58.100 -0.023 0.000 1.088 94 Y CB -0.060 38.435 38.460 0.058 0.000 2.191 94 Y HN 0.602 nan 8.280 nan 0.000 0.409 95 A N 0.813 123.178 122.820 -0.759 0.000 1.929 95 A HA -0.280 4.044 4.320 0.007 0.000 0.221 95 A C 1.793 179.222 177.584 -0.258 0.000 1.211 95 A CA 2.881 54.507 52.037 -0.685 0.000 0.657 95 A CB -1.465 16.885 19.000 -1.084 0.000 0.827 95 A HN 0.594 nan 8.150 nan 0.000 0.462 96 F N -0.085 120.009 119.950 0.240 0.000 2.186 96 F HA -0.073 4.458 4.527 0.007 0.000 0.299 96 F C 2.781 178.782 175.800 0.335 0.000 1.090 96 F CA 1.087 59.344 58.000 0.430 0.000 1.307 96 F CB -0.904 38.487 39.000 0.653 0.000 1.019 96 F HN 0.105 nan 8.300 nan 0.000 0.489 97 S N 0.447 116.441 115.700 0.491 0.000 2.374 97 S HA -0.179 4.295 4.470 0.007 0.000 0.227 97 S C 2.478 177.110 174.600 0.053 0.000 1.037 97 S CA 1.369 59.741 58.200 0.286 0.000 1.024 97 S CB -1.105 62.177 63.200 0.137 0.000 0.861 97 S HN 0.534 nan 8.310 nan 0.000 0.456 98 G N 1.208 109.994 108.800 -0.023 0.000 2.511 98 G HA2 -0.189 3.775 3.960 0.007 0.000 0.216 98 G HA3 -0.189 3.775 3.960 0.007 0.000 0.216 98 G C 1.479 176.379 174.900 -0.000 0.000 1.218 98 G CA 1.244 46.297 45.100 -0.078 0.000 0.788 98 G HN 0.433 nan 8.290 nan 0.000 0.560 99 V N 1.683 121.629 119.914 0.053 0.000 2.332 99 V HA -0.133 3.991 4.120 0.007 0.000 0.248 99 V C 3.325 179.402 176.094 -0.029 0.000 1.055 99 V CA 2.141 64.454 62.300 0.021 0.000 1.038 99 V CB -1.020 30.825 31.823 0.036 0.000 0.651 99 V HN 0.503 nan 8.190 nan 0.000 0.450 100 A N -1.346 121.435 122.820 -0.066 0.000 1.930 100 A HA -0.175 4.149 4.320 0.007 0.000 0.217 100 A C 2.072 179.475 177.584 -0.301 0.000 1.175 100 A CA 1.635 53.499 52.037 -0.289 0.000 0.627 100 A CB -0.627 17.910 19.000 -0.772 0.000 0.815 100 A HN 0.558 nan 8.150 nan 0.000 0.443 101 Y N -0.408 119.718 120.300 -0.289 0.000 2.286 101 Y HA 0.087 4.642 4.550 0.008 0.000 0.293 101 Y C 2.875 178.729 175.900 -0.078 0.000 1.124 101 Y CA 0.726 58.677 58.100 -0.249 0.000 1.178 101 Y CB -0.392 37.811 38.460 -0.428 0.000 1.010 101 Y HN 0.313 nan 8.280 nan 0.000 0.536 102 A N -0.016 122.844 122.820 0.066 0.000 1.902 102 A HA -0.129 4.195 4.320 0.007 0.000 0.217 102 A C 2.386 180.003 177.584 0.055 0.000 1.181 102 A CA 1.839 53.923 52.037 0.079 0.000 0.623 102 A CB -1.186 17.849 19.000 0.058 0.000 0.818 102 A HN 0.382 nan 8.150 nan 0.000 0.443 103 A N -0.307 122.508 122.820 -0.009 0.000 1.969 103 A HA 0.251 4.575 4.320 0.007 0.000 0.218 103 A C 2.428 179.995 177.584 -0.028 0.000 1.169 103 A CA 1.725 53.741 52.037 -0.035 0.000 0.635 103 A CB -0.852 18.101 19.000 -0.078 0.000 0.810 103 A HN 1.027 nan 8.150 nan 0.000 0.445 104 A N -0.339 122.442 122.820 -0.064 0.000 1.972 104 A HA -0.113 4.211 4.320 0.007 0.000 0.219 104 A C 1.901 179.598 177.584 0.189 0.000 1.169 104 A CA 1.769 53.755 52.037 -0.085 0.000 0.635 104 A CB -0.313 18.420 19.000 -0.445 0.000 0.810 104 A HN 0.438 nan 8.150 nan 0.000 0.446 105 K N -1.207 119.361 120.400 0.281 0.000 2.504 105 K HA 0.267 4.591 4.320 0.007 0.000 0.199 105 K C 0.889 177.575 176.600 0.145 0.000 1.028 105 K CA 0.550 57.008 56.287 0.286 0.000 1.164 105 K CB -0.208 32.467 32.500 0.291 0.000 0.877 105 K HN 0.635 nan 8.250 nan 0.000 0.508 106 G N -0.301 108.555 108.800 0.094 0.000 2.157 106 G HA2 -0.278 3.686 3.960 0.007 0.000 0.239 106 G HA3 -0.278 3.686 3.960 0.007 0.000 0.239 106 G C 0.179 175.093 174.900 0.023 0.000 0.982 106 G CA 0.013 45.144 45.100 0.052 0.000 0.650 106 G HN 0.463 nan 8.290 nan 0.000 0.527 107 A N -0.005 122.825 122.820 0.016 0.000 2.287 107 A HA 0.791 5.115 4.320 0.007 0.000 0.273 107 A C 0.967 178.533 177.584 -0.029 0.000 1.091 107 A CA 0.920 52.950 52.037 -0.012 0.000 0.817 107 A CB 0.775 19.769 19.000 -0.010 0.000 1.069 107 A HN 1.718 nan 8.150 nan 0.000 0.492 108 S N 0.803 116.477 115.700 -0.044 0.000 2.481 108 S HA 0.180 4.654 4.470 0.007 0.000 0.276 108 S C 1.082 175.617 174.600 -0.108 0.000 1.247 108 S CA 0.196 58.354 58.200 -0.070 0.000 1.053 108 S CB -0.199 62.957 63.200 -0.073 0.000 0.925 108 S HN 0.793 nan 8.310 nan 0.000 0.491 109 M N 5.523 125.054 119.600 -0.114 0.000 2.159 109 M HA -0.100 4.384 4.480 0.007 0.000 0.263 109 M C 1.968 178.130 176.300 -0.229 0.000 1.063 109 M CA 2.591 57.799 55.300 -0.153 0.000 1.110 109 M CB -0.870 31.653 32.600 -0.129 0.000 1.374 109 M HN 0.826 nan 8.290 nan 0.000 0.411 110 T N -1.187 113.242 114.554 -0.208 0.000 2.904 110 T HA -0.078 4.276 4.350 0.007 0.000 0.267 110 T C 1.660 176.186 174.700 -0.289 0.000 1.059 110 T CA 1.220 63.172 62.100 -0.247 0.000 1.137 110 T CB -0.687 68.076 68.868 -0.175 0.000 0.879 110 T HN 0.434 nan 8.240 nan 0.000 0.467 111 L N 1.554 122.614 121.223 -0.272 0.000 2.072 111 L HA 0.147 4.491 4.340 0.007 0.000 0.205 111 L C 2.619 179.121 176.870 -0.614 0.000 1.079 111 L CA 1.449 56.053 54.840 -0.395 0.000 0.752 111 L CB -0.887 41.015 42.059 -0.262 0.000 0.906 111 L HN 0.206 nan 8.230 nan 0.000 0.436 112 S N -0.362 115.121 115.700 -0.361 0.000 2.383 112 S HA -0.212 4.262 4.470 0.007 0.000 0.229 112 S C 1.907 176.348 174.600 -0.266 0.000 1.030 112 S CA 1.567 59.631 58.200 -0.227 0.000 1.002 112 S CB -0.238 62.901 63.200 -0.100 0.000 0.829 112 S HN 0.441 nan 8.310 nan 0.000 0.467 113 K N 1.443 121.603 120.400 -0.401 0.000 2.001 113 K HA -0.081 4.243 4.320 0.007 0.000 0.208 113 K C 2.610 179.069 176.600 -0.236 0.000 1.048 113 K CA 1.505 57.465 56.287 -0.544 0.000 0.932 113 K CB -0.405 31.519 32.500 -0.961 0.000 0.715 113 K HN 0.458 nan 8.250 nan 0.000 0.437 114 S N 0.857 116.383 115.700 -0.289 0.000 2.399 114 S HA -0.287 4.187 4.470 0.007 0.000 0.235 114 S C 2.026 176.629 174.600 0.005 0.000 1.063 114 S CA 1.677 59.777 58.200 -0.166 0.000 1.070 114 S CB -1.196 61.840 63.200 -0.274 0.000 0.904 114 S HN 0.374 nan 8.310 nan 0.000 0.456 115 Y N 2.200 122.545 120.300 0.076 0.000 2.242 115 Y HA -0.022 4.532 4.550 0.007 0.000 0.291 115 Y C 2.917 178.994 175.900 0.296 0.000 1.137 115 Y CA 0.825 59.003 58.100 0.130 0.000 1.181 115 Y CB -0.245 38.274 38.460 0.098 0.000 0.989 115 Y HN 0.284 nan 8.280 nan 0.000 0.527 116 E N 0.289 120.728 120.200 0.399 0.000 2.285 116 E HA -0.078 4.276 4.350 0.007 0.000 0.194 116 E C 0.926 177.745 176.600 0.365 0.000 0.997 116 E CA 0.373 56.976 56.400 0.338 0.000 0.845 116 E CB -0.321 29.545 29.700 0.276 0.000 0.782 116 E HN 0.091 nan 8.360 nan 0.000 0.491 117 S N -0.042 115.899 115.700 0.402 0.000 2.670 117 S HA 0.200 4.674 4.470 0.007 0.000 0.308 117 S C 1.046 175.859 174.600 0.354 0.000 1.232 117 S CA 0.893 59.305 58.200 0.353 0.000 1.126 117 S CB -0.179 63.174 63.200 0.255 0.000 0.897 117 S HN 0.431 nan 8.310 nan 0.000 0.508 118 G N 4.041 112.995 108.800 0.257 0.000 2.545 118 G HA2 -0.153 3.811 3.960 0.007 0.000 0.195 118 G HA3 -0.153 3.811 3.960 0.007 0.000 0.195 118 G C 0.045 175.017 174.900 0.120 0.000 1.009 118 G CA -0.228 45.047 45.100 0.293 0.000 0.703 118 G HN 0.707 nan 8.290 nan 0.000 0.479 119 L N 2.308 123.443 121.223 -0.147 0.000 2.482 119 L HA 0.303 4.647 4.340 0.007 0.000 0.273 119 L C -1.661 175.117 176.870 -0.153 0.000 1.228 119 L CA -1.486 53.116 54.840 -0.396 0.000 0.827 119 L CB 0.057 41.735 42.059 -0.635 0.000 1.099 119 L HN -0.039 nan 8.230 nan 0.000 0.494 120 P HA -0.075 nan 4.420 nan 0.000 0.261 120 P C -0.958 176.341 177.300 -0.002 0.000 1.173 120 P CA 0.390 63.483 63.100 -0.013 0.000 0.760 120 P CB 0.283 31.995 31.700 0.020 0.000 0.783 121 K N 5.756 126.129 120.400 -0.044 0.000 2.227 121 K HA 0.349 4.673 4.320 0.007 0.000 0.280 121 K C -2.431 174.121 176.600 -0.081 0.000 1.041 121 K CA -2.223 54.020 56.287 -0.072 0.000 0.905 121 K CB 0.304 32.754 32.500 -0.082 0.000 1.068 121 K HN 0.229 nan 8.250 nan 0.000 0.470 122 P HA 0.013 nan 4.420 nan 0.000 0.269 122 P C -0.569 176.637 177.300 -0.157 0.000 1.215 122 P CA -0.070 62.935 63.100 -0.157 0.000 0.780 122 P CB 0.601 32.205 31.700 -0.160 0.000 0.898 123 D N 0.451 120.741 120.400 -0.183 0.000 2.389 123 D HA 0.161 4.805 4.640 0.007 0.000 0.206 123 D C -0.009 176.129 176.300 -0.270 0.000 1.055 123 D CA 0.701 54.598 54.000 -0.172 0.000 0.856 123 D CB 0.432 41.139 40.800 -0.155 0.000 0.957 123 D HN 0.084 nan 8.370 nan 0.000 0.509 124 L N 0.618 121.645 121.223 -0.326 0.000 2.611 124 L HA 0.250 4.594 4.340 0.007 0.000 0.260 124 L C -1.874 174.735 176.870 -0.434 0.000 0.924 124 L CA -0.659 53.924 54.840 -0.428 0.000 0.901 124 L CB 2.151 43.949 42.059 -0.434 0.000 1.369 124 L HN -0.330 nan 8.230 nan 0.000 0.415 125 V N 6.196 125.812 119.914 -0.497 0.000 2.376 125 V HA 0.502 4.626 4.120 0.007 0.000 0.287 125 V C 0.037 175.908 176.094 -0.372 0.000 1.015 125 V CA -0.412 61.519 62.300 -0.616 0.000 0.834 125 V CB 1.445 32.486 31.823 -1.303 0.000 1.001 125 V HN 0.597 nan 8.190 nan 0.000 0.428 126 I N 5.389 125.708 120.570 -0.419 0.000 2.301 126 I HA 0.341 4.515 4.170 0.007 0.000 0.292 126 I C -0.500 175.576 176.117 -0.069 0.000 1.046 126 I CA -0.160 60.951 61.300 -0.316 0.000 1.282 126 I CB 0.795 38.380 38.000 -0.693 0.000 1.409 126 I HN 0.542 nan 8.210 nan 0.000 0.484 127 F N 7.983 127.927 119.950 -0.010 0.000 2.405 127 F HA 0.461 4.992 4.527 0.006 0.000 0.355 127 F C -0.794 175.004 175.800 -0.004 0.000 1.121 127 F CA -0.742 57.269 58.000 0.018 0.000 1.112 127 F CB 0.815 39.840 39.000 0.042 0.000 1.126 127 F HN 0.177 nan 8.300 nan 0.000 0.481 128 L N 6.298 127.203 121.223 -0.529 0.000 2.255 128 L HA 0.281 4.625 4.340 0.007 0.000 0.289 128 L C 0.078 176.678 176.870 -0.450 0.000 1.046 128 L CA -0.308 54.340 54.840 -0.320 0.000 0.816 128 L CB 0.864 42.821 42.059 -0.170 0.000 1.197 128 L HN 0.580 nan 8.230 nan 0.000 0.427 129 E N 1.464 121.597 120.200 -0.113 0.000 2.392 129 E HA 0.200 4.554 4.350 0.007 0.000 0.264 129 E C -0.454 176.136 176.600 -0.017 0.000 1.024 129 E CA -0.037 56.371 56.400 0.014 0.000 0.903 129 E CB 0.679 30.454 29.700 0.124 0.000 0.963 129 E HN 0.490 nan 8.360 nan 0.000 0.432 130 S N 1.467 117.173 115.700 0.009 0.000 2.433 130 S HA 0.431 4.905 4.470 0.007 0.000 0.310 130 S C 0.295 174.920 174.600 0.042 0.000 1.097 130 S CA -0.885 57.326 58.200 0.019 0.000 1.103 130 S CB 1.799 65.010 63.200 0.019 0.000 0.992 130 S HN 0.643 nan 8.310 nan 0.000 0.469 131 G N 1.465 110.289 108.800 0.040 0.000 2.666 131 G HA2 0.316 4.280 3.960 0.007 0.000 0.207 131 G HA3 0.316 4.280 3.960 0.007 0.000 0.207 131 G C 1.183 176.104 174.900 0.035 0.000 1.481 131 G CA 0.126 45.250 45.100 0.040 0.000 1.071 131 G HN 0.604 nan 8.290 nan 0.000 0.572 132 S N -0.405 115.313 115.700 0.030 0.000 2.361 132 S HA -0.094 4.380 4.470 0.007 0.000 0.214 132 S C 2.521 177.138 174.600 0.028 0.000 1.034 132 S CA 2.597 60.814 58.200 0.027 0.000 1.025 132 S CB -0.888 62.325 63.200 0.022 0.000 0.996 132 S HN 0.858 nan 8.310 nan 0.000 0.422 133 K N 0.275 120.690 120.400 0.025 0.000 2.616 133 K HA 0.098 4.421 4.320 0.007 0.000 0.192 133 K C 1.481 178.097 176.600 0.027 0.000 1.031 133 K CA 1.570 57.872 56.287 0.024 0.000 1.004 133 K CB -0.744 nan 32.500 nan 0.000 0.810 133 K HN 0.758 nan 8.250 nan 0.000 0.497 134 E N -0.777 119.441 120.200 0.030 0.000 2.228 134 E HA 0.274 4.628 4.350 0.007 0.000 0.197 134 E C 1.846 178.471 176.600 0.041 0.000 0.909 134 E CA 0.298 56.718 56.400 0.032 0.000 0.911 134 E CB 0.186 29.902 29.700 0.027 0.000 0.887 134 E HN 0.413 nan 8.360 nan 0.000 0.481 135 I N 1.590 122.186 120.570 0.044 0.000 2.163 135 I HA -0.260 3.914 4.170 0.007 0.000 0.243 135 I C 0.901 177.051 176.117 0.055 0.000 1.085 135 I CA 1.225 62.557 61.300 0.053 0.000 1.347 135 I CB -0.371 37.659 38.000 0.050 0.000 1.044 135 I HN 0.081 nan 8.210 nan 0.000 0.408 136 N N 0.693 119.420 118.700 0.045 0.000 2.567 136 N HA -0.048 4.696 4.740 0.007 0.000 0.195 136 N C 1.483 177.018 175.510 0.042 0.000 1.242 136 N CA 0.149 53.225 53.050 0.043 0.000 0.884 136 N CB -0.036 38.472 38.487 0.035 0.000 1.007 136 N HN 0.127 nan 8.380 nan 0.000 0.450 137 R N 0.428 120.955 120.500 0.046 0.000 2.240 137 R HA 0.138 4.482 4.340 0.007 0.000 0.203 137 R C -0.237 176.096 176.300 0.055 0.000 1.011 137 R CA 0.202 56.329 56.100 0.045 0.000 1.007 137 R CB -0.215 30.110 30.300 0.042 0.000 0.911 137 R HN 0.288 nan 8.270 nan 0.000 0.468 138 N N 1.602 120.342 118.700 0.068 0.000 2.400 138 N HA -0.013 4.731 4.740 0.007 0.000 0.267 138 N C 0.599 176.153 175.510 0.073 0.000 1.208 138 N CA 0.202 53.303 53.050 0.085 0.000 0.951 138 N CB 1.254 39.807 38.487 0.111 0.000 1.227 138 N HN -0.049 nan 8.380 nan 0.000 0.488 139 V N -0.793 119.159 119.914 0.063 0.000 3.121 139 V HA 0.411 4.535 4.120 0.007 0.000 0.344 139 V C 1.172 177.292 176.094 0.045 0.000 1.390 139 V CA -0.181 62.149 62.300 0.049 0.000 1.177 139 V CB -0.097 31.749 31.823 0.038 0.000 1.163 139 V HN 0.612 nan 8.190 nan 0.000 0.484 140 G N 2.017 110.851 108.800 0.057 0.000 2.249 140 G HA2 -0.331 3.633 3.960 0.007 0.000 0.273 140 G HA3 -0.331 3.633 3.960 0.007 0.000 0.273 140 G C 0.630 175.544 174.900 0.024 0.000 1.036 140 G CA 0.915 46.041 45.100 0.043 0.000 0.824 140 G HN 0.886 nan 8.290 nan 0.000 0.504 141 E N -0.810 119.410 120.200 0.033 0.000 2.204 141 E HA 0.022 4.376 4.350 0.007 0.000 0.194 141 E C 0.924 177.534 176.600 0.017 0.000 0.989 141 E CA 0.962 57.375 56.400 0.023 0.000 0.824 141 E CB 0.237 29.955 29.700 0.029 0.000 0.756 141 E HN 0.730 nan 8.360 nan 0.000 0.477 142 E N 0.017 120.236 120.200 0.032 0.000 2.339 142 E HA 0.295 4.649 4.350 0.007 0.000 0.262 142 E C 0.658 177.248 176.600 -0.017 0.000 0.934 142 E CA -0.577 55.834 56.400 0.019 0.000 0.802 142 E CB 1.908 31.651 29.700 0.071 0.000 1.275 142 E HN -0.053 nan 8.360 nan 0.000 0.427 143 I N 0.495 120.992 120.570 -0.120 0.000 2.179 143 I HA -0.284 3.890 4.170 0.007 0.000 0.242 143 I C 1.151 177.120 176.117 -0.247 0.000 1.088 143 I CA 1.558 62.671 61.300 -0.311 0.000 1.357 143 I CB 0.120 37.714 38.000 -0.676 0.000 1.051 143 I HN 0.567 nan 8.210 nan 0.000 0.409 144 Y N 0.905 121.253 120.300 0.080 0.000 2.529 144 Y HA 0.052 4.606 4.550 0.006 0.000 0.290 144 Y C 0.927 177.003 175.900 0.292 0.000 1.177 144 Y CA 0.058 58.289 58.100 0.218 0.000 1.305 144 Y CB -0.330 38.431 38.460 0.502 0.000 1.047 144 Y HN 0.175 nan 8.280 nan 0.000 0.522 145 E N 1.632 122.008 120.200 0.294 0.000 2.614 145 E HA 0.001 4.355 4.350 0.007 0.000 0.321 145 E C -0.614 176.096 176.600 0.183 0.000 1.354 145 E CA -0.036 56.505 56.400 0.235 0.000 1.469 145 E CB -0.418 29.379 29.700 0.161 0.000 1.197 145 E HN 0.199 nan 8.360 nan 0.000 0.497 146 D N 0.062 120.607 120.400 0.240 0.000 2.788 146 D HA 0.061 4.705 4.640 0.007 0.000 0.247 146 D C 0.963 177.384 176.300 0.203 0.000 1.236 146 D CA -0.725 53.389 54.000 0.189 0.000 0.898 146 D CB 1.651 42.550 40.800 0.164 0.000 1.401 146 D HN -0.082 nan 8.370 nan 0.000 0.549 147 V N 2.938 122.934 119.914 0.135 0.000 2.277 147 V HA -0.320 3.804 4.120 0.007 0.000 0.253 147 V C 2.533 178.686 176.094 0.100 0.000 1.067 147 V CA 2.814 65.177 62.300 0.104 0.000 1.047 147 V CB -1.426 30.442 31.823 0.076 0.000 0.649 147 V HN 0.873 nan 8.190 nan 0.000 0.447 148 T N -2.041 112.581 114.554 0.114 0.000 2.867 148 T HA -0.205 4.149 4.350 0.007 0.000 0.268 148 T C 1.760 176.543 174.700 0.138 0.000 1.057 148 T CA 1.723 63.886 62.100 0.105 0.000 1.136 148 T CB -0.517 68.411 68.868 0.099 0.000 0.874 148 T HN 0.400 nan 8.240 nan 0.000 0.466 149 F N 2.181 122.158 119.950 0.045 0.000 2.187 149 F HA 0.103 4.634 4.527 0.006 0.000 0.295 149 F C 2.631 178.430 175.800 -0.000 0.000 1.091 149 F CA 0.889 58.915 58.000 0.042 0.000 1.308 149 F CB -0.434 38.625 39.000 0.099 0.000 1.030 149 F HN 0.006 nan 8.300 nan 0.000 0.487 150 Q N 0.138 119.897 119.800 -0.068 0.000 2.112 150 Q HA -0.302 4.042 4.340 0.007 0.000 0.206 150 Q C 2.138 178.028 176.000 -0.182 0.000 0.987 150 Q CA 1.877 57.580 55.803 -0.168 0.000 0.858 150 Q CB -0.831 27.927 28.738 0.034 0.000 0.905 150 Q HN 0.454 nan 8.270 nan 0.000 0.420 151 Q N 0.978 120.724 119.800 -0.091 0.000 2.197 151 Q HA -0.143 4.201 4.340 0.007 0.000 0.207 151 Q C 1.731 177.650 176.000 -0.134 0.000 0.984 151 Q CA 1.452 57.214 55.803 -0.069 0.000 0.869 151 Q CB 0.079 28.804 28.738 -0.022 0.000 0.906 151 Q HN 0.132 nan 8.270 nan 0.000 0.426 152 K N -0.901 119.358 120.400 -0.234 0.000 2.076 152 K HA 0.006 4.330 4.320 0.007 0.000 0.204 152 K C 2.029 178.391 176.600 -0.396 0.000 1.051 152 K CA 1.098 57.215 56.287 -0.283 0.000 0.949 152 K CB -0.282 32.044 32.500 -0.289 0.000 0.726 152 K HN 0.147 nan 8.250 nan 0.000 0.443 153 V N 2.000 121.540 119.914 -0.624 0.000 2.332 153 V HA -0.238 3.886 4.120 0.007 0.000 0.248 153 V C 2.398 178.284 176.094 -0.347 0.000 1.055 153 V CA 1.315 63.212 62.300 -0.672 0.000 1.038 153 V CB -0.524 30.698 31.823 -1.003 0.000 0.651 153 V HN 0.158 nan 8.190 nan 0.000 0.450 154 L N 0.279 121.415 121.223 -0.146 0.000 2.079 154 L HA -0.178 4.166 4.340 0.007 0.000 0.210 154 L C 2.550 179.410 176.870 -0.015 0.000 1.081 154 L CA 1.859 56.735 54.840 0.061 0.000 0.752 154 L CB -0.804 41.295 42.059 0.066 0.000 0.896 154 L HN 0.295 nan 8.230 nan 0.000 0.433 155 Q N -0.107 119.640 119.800 -0.088 0.000 2.096 155 Q HA -0.195 4.149 4.340 0.007 0.000 0.204 155 Q C 2.053 177.992 176.000 -0.102 0.000 0.982 155 Q CA 1.687 57.435 55.803 -0.092 0.000 0.850 155 Q CB -0.435 28.244 28.738 -0.098 0.000 0.901 155 Q HN 0.613 nan 8.270 nan 0.000 0.422 156 E N -0.482 119.633 120.200 -0.141 0.000 2.158 156 E HA -0.088 4.266 4.350 0.007 0.000 0.191 156 E C 2.015 178.563 176.600 -0.085 0.000 0.982 156 E CA 0.510 56.825 56.400 -0.141 0.000 0.823 156 E CB -0.339 29.236 29.700 -0.209 0.000 0.766 156 E HN 0.528 nan 8.360 nan 0.000 0.468 157 Y N 1.688 121.921 120.300 -0.111 0.000 2.089 157 Y HA -0.181 4.372 4.550 0.006 0.000 0.282 157 Y C 2.493 178.167 175.900 -0.376 0.000 1.139 157 Y CA 0.847 58.847 58.100 -0.167 0.000 1.123 157 Y CB 0.115 38.502 38.460 -0.121 0.000 0.980 157 Y HN -0.090 nan 8.280 nan 0.000 0.493 158 K N 0.838 121.128 120.400 -0.183 0.000 2.089 158 K HA -0.236 4.088 4.320 0.007 0.000 0.210 158 K C 1.745 178.201 176.600 -0.239 0.000 1.048 158 K CA 1.630 57.742 56.287 -0.291 0.000 0.926 158 K CB -0.509 31.872 32.500 -0.198 0.000 0.714 158 K HN 0.349 nan 8.250 nan 0.000 0.448 159 K N 0.325 120.639 120.400 -0.144 0.000 2.044 159 K HA -0.084 4.240 4.320 0.007 0.000 0.210 159 K C 2.322 178.870 176.600 -0.087 0.000 1.049 159 K CA 1.799 58.025 56.287 -0.103 0.000 0.927 159 K CB -0.145 32.312 32.500 -0.072 0.000 0.713 159 K HN 0.114 nan 8.250 nan 0.000 0.443 160 M N 0.177 119.746 119.600 -0.053 0.000 2.175 160 M HA -0.114 4.370 4.480 0.007 0.000 0.264 160 M C 2.134 178.398 176.300 -0.061 0.000 1.063 160 M CA 1.356 56.702 55.300 0.078 0.000 1.119 160 M CB -0.288 32.504 32.600 0.319 0.000 1.377 160 M HN 0.140 nan 8.290 nan 0.000 0.415 161 I N 0.337 120.601 120.570 -0.511 0.000 2.127 161 I HA -0.297 3.877 4.170 0.007 0.000 0.241 161 I C 1.964 177.852 176.117 -0.381 0.000 1.075 161 I CA 1.603 62.351 61.300 -0.921 0.000 1.334 161 I CB -0.492 36.821 38.000 -1.146 0.000 1.040 161 I HN 0.310 nan 8.210 nan 0.000 0.405 162 E N 0.494 120.539 120.200 -0.258 0.000 2.331 162 E HA -0.218 4.136 4.350 0.007 0.000 0.199 162 E C 1.647 178.216 176.600 -0.052 0.000 1.008 162 E CA 0.776 57.092 56.400 -0.139 0.000 0.843 162 E CB -0.035 29.593 29.700 -0.119 0.000 0.761 162 E HN 0.510 nan 8.360 nan 0.000 0.507 163 E N 0.133 120.331 120.200 -0.003 0.000 2.502 163 E HA 0.023 4.377 4.350 0.007 0.000 0.194 163 E C 0.685 177.363 176.600 0.131 0.000 1.062 163 E CA -0.068 56.377 56.400 0.076 0.000 0.867 163 E CB 0.208 29.990 29.700 0.136 0.000 0.888 163 E HN 0.165 nan 8.360 nan 0.000 0.510 164 G N 3.573 112.449 108.800 0.127 0.000 2.842 164 G HA2 -0.215 3.749 3.960 0.007 0.000 0.309 164 G HA3 -0.215 3.749 3.960 0.007 0.000 0.309 164 G C 0.334 175.338 174.900 0.173 0.000 0.380 164 G CA 0.707 45.930 45.100 0.205 0.000 1.225 164 G HN 0.321 nan 8.290 nan 0.000 0.204 165 D N 1.249 121.779 120.400 0.217 0.000 2.433 165 D HA 0.037 4.681 4.640 0.007 0.000 0.211 165 D C 0.531 176.911 176.300 0.134 0.000 1.114 165 D CA -0.246 53.847 54.000 0.155 0.000 0.837 165 D CB 0.591 41.493 40.800 0.170 0.000 0.984 165 D HN 0.248 nan 8.370 nan 0.000 0.505 166 I N 1.303 121.980 120.570 0.178 0.000 2.441 166 I HA 0.194 4.368 4.170 0.007 0.000 0.295 166 I C -0.125 176.024 176.117 0.053 0.000 0.994 166 I CA -1.060 60.270 61.300 0.049 0.000 1.144 166 I CB 1.241 39.203 38.000 -0.063 0.000 1.314 166 I HN 0.009 nan 8.210 nan 0.000 0.445 167 H N 5.559 124.551 119.070 -0.131 0.000 3.160 167 H HA 0.125 4.685 4.556 0.007 0.000 0.257 167 H C -1.275 173.942 175.328 -0.185 0.000 1.140 167 H CA -0.207 55.785 56.048 -0.094 0.000 1.492 167 H CB 0.296 29.999 29.762 -0.097 0.000 1.529 167 H HN 0.424 nan 8.280 nan 0.000 0.490 168 W N 4.076 125.449 121.300 0.122 0.000 2.469 168 W HA 0.289 4.954 4.660 0.008 0.000 0.320 168 W C -0.558 176.001 176.519 0.066 0.000 1.086 168 W CA -0.772 56.583 57.345 0.016 0.000 1.211 168 W CB 1.462 30.866 29.460 -0.092 0.000 1.298 168 W HN 0.448 nan 8.180 nan 0.000 0.525 169 Q N 3.644 123.586 119.800 0.237 0.000 2.339 169 Q HA 0.385 4.729 4.340 0.007 0.000 0.268 169 Q C -0.818 175.258 176.000 0.128 0.000 1.027 169 Q CA -0.703 55.180 55.803 0.133 0.000 0.759 169 Q CB 1.900 30.651 28.738 0.023 0.000 1.244 169 Q HN 0.530 nan 8.270 nan 0.000 0.464 170 I N 3.821 124.459 120.570 0.113 0.000 2.301 170 I HA 0.222 4.396 4.170 0.007 0.000 0.292 170 I C 0.078 176.237 176.117 0.071 0.000 1.046 170 I CA -0.357 61.023 61.300 0.134 0.000 1.282 170 I CB 0.616 38.657 38.000 0.068 0.000 1.409 170 I HN 0.279 nan 8.210 nan 0.000 0.484 171 I N 5.307 125.912 120.570 0.058 0.000 2.304 171 I HA 0.154 4.328 4.170 0.007 0.000 0.291 171 I C 0.829 176.958 176.117 0.020 0.000 1.018 171 I CA -0.058 61.214 61.300 -0.047 0.000 1.260 171 I CB 1.105 39.045 38.000 -0.100 0.000 1.390 171 I HN 0.534 nan 8.210 nan 0.000 0.475 172 S N 4.148 119.891 115.700 0.071 0.000 2.558 172 S HA 0.003 4.477 4.470 0.007 0.000 0.287 172 S C 1.475 176.201 174.600 0.211 0.000 1.321 172 S CA 0.120 58.446 58.200 0.210 0.000 1.048 172 S CB 0.630 64.067 63.200 0.396 0.000 0.844 172 S HN 0.704 nan 8.310 nan 0.000 0.512 173 S N 3.050 118.844 115.700 0.157 0.000 2.423 173 S HA -0.043 4.431 4.470 0.007 0.000 0.231 173 S C 1.207 175.891 174.600 0.140 0.000 1.014 173 S CA 0.866 59.137 58.200 0.117 0.000 0.965 173 S CB -0.408 62.840 63.200 0.079 0.000 0.785 173 S HN 0.860 nan 8.310 nan 0.000 0.495 174 E N 0.192 120.491 120.200 0.164 0.000 2.502 174 E HA 0.208 4.562 4.350 0.007 0.000 0.194 174 E C -0.479 176.144 176.600 0.037 0.000 1.062 174 E CA -0.239 56.204 56.400 0.072 0.000 0.867 174 E CB -0.011 29.689 29.700 0.000 0.000 0.888 174 E HN 0.437 nan 8.360 nan 0.000 0.510 175 F N 1.568 121.525 119.950 0.011 0.000 2.485 175 F HA 0.096 4.627 4.527 0.007 0.000 0.327 175 F C 1.107 176.910 175.800 0.006 0.000 1.203 175 F CA -0.209 57.797 58.000 0.009 0.000 1.295 175 F CB 0.436 39.444 39.000 0.012 0.000 1.191 175 F HN -0.190 nan 8.300 nan 0.000 0.588 176 E N 0.980 121.283 120.200 0.171 0.000 2.266 176 E HA 0.117 4.471 4.350 0.007 0.000 0.277 176 E C 0.845 177.509 176.600 0.106 0.000 1.018 176 E CA -0.149 56.308 56.400 0.095 0.000 0.840 176 E CB 0.795 30.525 29.700 0.050 0.000 1.082 176 E HN 0.384 nan 8.360 nan 0.000 0.395 177 E N 2.698 122.936 120.200 0.064 0.000 2.095 177 E HA -0.272 4.082 4.350 0.007 0.000 0.212 177 E C 1.202 177.826 176.600 0.040 0.000 1.044 177 E CA 2.042 58.469 56.400 0.044 0.000 0.857 177 E CB -0.202 29.510 29.700 0.021 0.000 0.764 177 E HN 0.741 nan 8.360 nan 0.000 0.462 178 D N -0.034 120.388 120.400 0.036 0.000 2.178 178 D HA -0.102 4.542 4.640 0.007 0.000 0.201 178 D C 2.047 178.374 176.300 0.046 0.000 0.980 178 D CA 0.820 54.837 54.000 0.029 0.000 0.842 178 D CB -0.424 40.390 40.800 0.023 0.000 0.948 178 D HN 0.116 nan 8.370 nan 0.000 0.472 179 V N 0.736 120.699 119.914 0.081 0.000 2.407 179 V HA -0.155 3.969 4.120 0.007 0.000 0.245 179 V C 2.690 178.855 176.094 0.117 0.000 1.041 179 V CA 1.204 63.579 62.300 0.126 0.000 1.040 179 V CB -0.509 31.435 31.823 0.202 0.000 0.671 179 V HN 0.125 nan 8.190 nan 0.000 0.455 180 K N 0.758 121.223 120.400 0.109 0.000 2.002 180 K HA -0.289 4.035 4.320 0.007 0.000 0.209 180 K C 2.269 178.858 176.600 -0.018 0.000 1.048 180 K CA 2.148 58.435 56.287 -0.000 0.000 0.930 180 K CB -0.170 32.348 32.500 0.030 0.000 0.714 180 K HN 0.396 nan 8.250 nan 0.000 0.438 181 K N 1.213 121.615 120.400 0.004 0.000 2.059 181 K HA -0.214 4.110 4.320 0.007 0.000 0.212 181 K C 1.884 178.480 176.600 -0.006 0.000 1.050 181 K CA 1.970 58.253 56.287 -0.006 0.000 0.927 181 K CB -0.224 32.271 32.500 -0.008 0.000 0.714 181 K HN 0.099 nan 8.250 nan 0.000 0.447 182 E N 0.548 120.750 120.200 0.003 0.000 2.047 182 E HA -0.146 4.208 4.350 0.007 0.000 0.191 182 E C 2.035 178.628 176.600 -0.011 0.000 0.987 182 E CA 1.237 57.639 56.400 0.002 0.000 0.799 182 E CB -0.322 29.390 29.700 0.019 0.000 0.752 182 E HN 0.446 nan 8.360 nan 0.000 0.449 183 L N 0.734 121.942 121.223 -0.026 0.000 1.989 183 L HA -0.207 4.137 4.340 0.007 0.000 0.211 183 L C 2.449 179.277 176.870 -0.070 0.000 1.071 183 L CA 1.191 55.993 54.840 -0.063 0.000 0.749 183 L CB -0.301 41.663 42.059 -0.159 0.000 0.890 183 L HN 0.137 nan 8.230 nan 0.000 0.431 184 I N -0.260 120.272 120.570 -0.063 0.000 2.099 184 I HA -0.361 3.813 4.170 0.007 0.000 0.239 184 I C 2.647 178.750 176.117 -0.023 0.000 1.066 184 I CA 1.312 62.593 61.300 -0.031 0.000 1.324 184 I CB -0.649 37.380 38.000 0.049 0.000 1.037 184 I HN 0.304 nan 8.210 nan 0.000 0.401 185 K N 1.159 121.552 120.400 -0.012 0.000 2.144 185 K HA -0.256 4.068 4.320 0.007 0.000 0.209 185 K C 1.707 178.282 176.600 -0.041 0.000 1.047 185 K CA 1.882 58.157 56.287 -0.021 0.000 0.927 185 K CB -0.289 32.201 32.500 -0.018 0.000 0.716 185 K HN 0.370 nan 8.250 nan 0.000 0.454 186 N N 0.932 119.607 118.700 -0.041 0.000 2.207 186 N HA -0.074 4.670 4.740 0.007 0.000 0.182 186 N C 1.915 177.385 175.510 -0.066 0.000 1.020 186 N CA 1.368 54.390 53.050 -0.046 0.000 0.858 186 N CB -0.211 38.259 38.487 -0.028 0.000 0.991 186 N HN 0.404 nan 8.380 nan 0.000 0.427 187 I N -1.062 119.463 120.570 -0.075 0.000 2.439 187 I HA -0.087 4.087 4.170 0.007 0.000 0.251 187 I C 1.907 177.945 176.117 -0.132 0.000 1.139 187 I CA 0.736 61.977 61.300 -0.097 0.000 1.438 187 I CB -0.809 37.129 38.000 -0.104 0.000 1.085 187 I HN -0.180 nan 8.210 nan 0.000 0.427 188 V N 3.618 123.460 119.914 -0.120 0.000 2.237 188 V HA -0.271 3.853 4.120 0.007 0.000 0.245 188 V C 2.780 178.777 176.094 -0.161 0.000 1.046 188 V CA 2.425 64.647 62.300 -0.131 0.000 1.007 188 V CB -0.659 31.119 31.823 -0.074 0.000 0.638 188 V HN 0.542 nan 8.190 nan 0.000 0.445 189 I N -0.832 119.638 120.570 -0.167 0.000 2.423 189 I HA -0.238 3.936 4.170 0.007 0.000 0.254 189 I C 2.287 178.185 176.117 -0.366 0.000 1.151 189 I CA 2.329 63.460 61.300 -0.281 0.000 1.421 189 I CB -0.626 37.229 38.000 -0.241 0.000 1.079 189 I HN 0.483 nan 8.210 nan 0.000 0.431 190 E N 1.949 122.024 120.200 -0.209 0.000 2.046 190 E HA -0.169 4.185 4.350 0.007 0.000 0.190 190 E C 2.370 178.885 176.600 -0.141 0.000 0.982 190 E CA 1.257 57.568 56.400 -0.149 0.000 0.800 190 E CB -0.093 29.561 29.700 -0.077 0.000 0.756 190 E HN 0.579 nan 8.360 nan 0.000 0.449 191 A N 1.287 124.009 122.820 -0.163 0.000 1.958 191 A HA -0.220 4.104 4.320 0.007 0.000 0.221 191 A C 2.128 179.631 177.584 -0.136 0.000 1.178 191 A CA 1.642 53.578 52.037 -0.169 0.000 0.642 191 A CB -0.705 18.165 19.000 -0.215 0.000 0.816 191 A HN 0.389 nan 8.150 nan 0.000 0.453 192 I N -1.932 118.536 120.570 -0.169 0.000 2.406 192 I HA -0.177 3.997 4.170 0.007 0.000 0.249 192 I C 2.230 178.332 176.117 -0.025 0.000 1.122 192 I CA 1.272 62.493 61.300 -0.131 0.000 1.431 192 I CB -0.502 37.390 38.000 -0.180 0.000 1.087 192 I HN 0.474 nan 8.210 nan 0.000 0.424 193 H N -0.330 118.718 119.070 -0.037 0.000 2.448 193 H HA -0.050 4.510 4.556 0.006 0.000 0.292 193 H C 2.053 177.366 175.328 -0.026 0.000 1.035 193 H CA 1.358 57.389 56.048 -0.028 0.000 1.349 193 H CB 0.204 29.953 29.762 -0.022 0.000 1.425 193 H HN 0.305 nan 8.280 nan 0.000 0.539 194 T N -0.872 113.726 114.554 0.072 0.000 3.219 194 T HA 0.131 4.485 4.350 0.007 0.000 0.249 194 T C 0.501 175.207 174.700 0.010 0.000 1.099 194 T CA -0.249 61.872 62.100 0.035 0.000 0.988 194 T CB -0.602 68.278 68.868 0.019 0.000 0.999 194 T HN -0.101 nan 8.240 nan 0.000 0.550 195 V N 3.218 123.133 119.914 0.003 0.000 2.583 195 V HA 0.572 4.696 4.120 0.007 0.000 0.287 195 V C 0.547 176.638 176.094 -0.005 0.000 1.051 195 V CA -0.079 62.213 62.300 -0.014 0.000 1.010 195 V CB 1.137 32.942 31.823 -0.030 0.000 0.988 195 V HN 0.830 nan 8.190 nan 0.000 0.478 196 T N 1.372 115.922 114.554 -0.007 0.000 2.894 196 T HA 0.840 5.194 4.350 0.007 0.000 0.309 196 T C -0.074 174.622 174.700 -0.006 0.000 1.208 196 T CA -0.022 62.075 62.100 -0.004 0.000 1.016 196 T CB 1.678 70.546 68.868 0.001 0.000 1.192 196 T HN 1.749 nan 8.240 nan 0.000 0.491 197 G N 1.681 110.478 108.800 -0.006 0.000 2.587 197 G HA2 0.131 4.095 3.960 0.007 0.000 0.212 197 G HA3 0.131 4.095 3.960 0.007 0.000 0.212 197 G C -2.876 172.020 174.900 -0.007 0.000 1.327 197 G CA -0.430 44.667 45.100 -0.004 0.000 0.898 197 G HN 0.938 nan 8.290 nan 0.000 0.551 198 P HA 0.540 nan 4.420 nan 0.000 0.281 198 P C 0.221 177.515 177.300 -0.010 0.000 1.249 198 P CA -0.356 62.741 63.100 -0.005 0.000 0.810 198 P CB 1.246 32.946 31.700 0.001 0.000 1.008 199 V N 1.839 121.745 119.914 -0.013 0.000 2.557 199 V HA 0.196 4.320 4.120 0.007 0.000 0.301 199 V C 1.563 177.649 176.094 -0.012 0.000 1.026 199 V CA 0.428 62.716 62.300 -0.019 0.000 1.137 199 V CB -0.410 31.401 31.823 -0.021 0.000 0.917 199 V HN 0.831 nan 8.190 nan 0.000 0.484 200 G N 4.175 112.963 108.800 -0.019 0.000 2.572 200 G HA2 0.437 4.401 3.960 0.007 0.000 0.261 200 G HA3 0.437 4.401 3.960 0.007 0.000 0.261 200 G C -0.470 174.421 174.900 -0.015 0.000 1.197 200 G CA -0.552 44.540 45.100 -0.014 0.000 0.870 200 G HN 0.759 nan 8.290 nan 0.000 0.548 201 Q N -0.305 119.493 119.800 -0.002 0.000 2.293 201 Q HA 0.382 4.726 4.340 0.007 0.000 0.261 201 Q C -0.611 175.377 176.000 -0.021 0.000 0.960 201 Q CA -0.902 54.903 55.803 0.003 0.000 0.882 201 Q CB 2.515 31.279 28.738 0.044 0.000 1.275 201 Q HN 0.407 nan 8.270 nan 0.000 0.445 202 L N 3.039 124.213 121.223 -0.082 0.000 2.416 202 L HA 0.079 4.423 4.340 0.007 0.000 0.272 202 L C -0.467 176.396 176.870 -0.012 0.000 1.161 202 L CA 0.636 55.344 54.840 -0.220 0.000 0.845 202 L CB -0.054 41.732 42.059 -0.454 0.000 1.119 202 L HN 0.750 nan 8.230 nan 0.000 0.464 203 W N 4.508 125.829 121.300 0.035 0.000 6.351 203 W HA -0.296 4.369 4.660 0.007 0.000 0.403 203 W C -0.238 176.302 176.519 0.035 0.000 1.540 203 W CA 0.292 57.658 57.345 0.036 0.000 1.055 203 W CB -1.775 27.694 29.460 0.016 0.000 2.721 203 W HN 0.534 nan 8.180 nan 0.000 1.542 204 M N 0.000 119.730 119.600 0.217 0.000 2.572 204 M HA 0.000 4.484 4.480 0.007 0.000 0.227 204 M CA 0.000 55.391 55.300 0.151 0.000 0.988 204 M CB 0.000 32.673 32.600 0.121 0.000 1.302 204 M HN 0.000 nan 8.290 nan 0.000 0.411