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 1j3r_1_B DATA FIRST_RESID 3 DATA SEQUENCE YKEPFGVKLD FETGIIENAK KSVRRLSDMK GYFIDEEAWK KMVEEGDPVV DATA SEQUENCE YEVYAIEQEE KEGDLNFATT VLYPGKVGNE FFMTKGHYHS KIDRAEVYFA DATA SEQUENCE LKGKGGMLLQ TPEGEARFIE MEPGTIVYVP PYWAHRTINT GDKPFIFLAL DATA SEQUENCE YPADAGHDYG TIAEKGFSKI VVEENGKVVV KDNPK 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.915 175.900 0.026 0.000 1.272 3 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 3 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 4 K N 1.881 122.398 120.400 0.195 0.000 2.168 4 K HA 0.261 4.580 4.320 -0.000 0.000 0.258 4 K C -0.209 176.474 176.600 0.138 0.000 1.010 4 K CA -0.759 55.612 56.287 0.140 0.000 0.929 4 K CB 0.750 33.324 32.500 0.123 0.000 0.998 4 K HN 0.485 nan 8.250 nan 0.000 0.479 5 E N 3.268 123.552 120.200 0.140 0.000 2.289 5 E HA 0.171 4.521 4.350 -0.000 0.000 0.278 5 E C -1.915 174.781 176.600 0.160 0.000 1.032 5 E CA -1.699 54.782 56.400 0.136 0.000 0.854 5 E CB 0.705 30.488 29.700 0.138 0.000 1.046 5 E HN 0.416 nan 8.360 nan 0.000 0.409 6 P HA 0.327 nan 4.420 nan 0.000 0.274 6 P C -0.618 176.738 177.300 0.093 0.000 1.246 6 P CA -0.257 62.830 63.100 -0.021 0.000 0.795 6 P CB 0.421 32.084 31.700 -0.061 0.000 1.006 7 F N -2.856 117.112 119.950 0.029 0.000 2.713 7 F HA 0.725 5.251 4.527 -0.001 0.000 0.311 7 F C -0.956 174.863 175.800 0.032 0.000 1.141 7 F CA -1.132 56.887 58.000 0.033 0.000 0.939 7 F CB 0.957 39.985 39.000 0.046 0.000 1.325 7 F HN 0.483 nan 8.300 nan 0.000 0.453 8 G N 0.450 109.442 108.800 0.321 0.000 2.482 8 G HA2 0.735 4.695 3.960 -0.000 0.000 0.317 8 G HA3 0.735 4.695 3.960 -0.000 0.000 0.317 8 G C -1.727 173.345 174.900 0.286 0.000 1.241 8 G CA -0.820 44.401 45.100 0.202 0.000 0.967 8 G HN 1.547 nan 8.290 nan 0.000 0.482 9 V N -1.375 118.674 119.914 0.226 0.000 2.888 9 V HA 0.668 4.788 4.120 -0.000 0.000 0.309 9 V C -0.612 175.526 176.094 0.073 0.000 1.114 9 V CA -1.561 60.844 62.300 0.176 0.000 0.940 9 V CB 1.862 33.848 31.823 0.271 0.000 1.021 9 V HN 0.692 nan 8.190 nan 0.000 0.426 10 K N 3.073 123.488 120.400 0.026 0.000 2.234 10 K HA 0.644 4.964 4.320 -0.000 0.000 0.282 10 K C -0.890 175.658 176.600 -0.087 0.000 1.039 10 K CA -0.412 55.854 56.287 -0.036 0.000 0.928 10 K CB 2.056 34.536 32.500 -0.033 0.000 1.039 10 K HN 0.756 nan 8.250 nan 0.000 0.470 11 L N 2.776 123.888 121.223 -0.185 0.000 2.296 11 L HA 0.252 4.591 4.340 -0.000 0.000 0.286 11 L C -0.645 175.985 176.870 -0.400 0.000 1.023 11 L CA -0.563 54.108 54.840 -0.282 0.000 0.812 11 L CB 1.151 42.997 42.059 -0.355 0.000 1.223 11 L HN 0.599 nan 8.230 nan 0.000 0.421 12 D N 4.143 124.367 120.400 -0.293 0.000 2.365 12 D HA 0.055 4.695 4.640 -0.000 0.000 0.237 12 D C 0.827 177.010 176.300 -0.196 0.000 1.190 12 D CA -0.126 53.750 54.000 -0.207 0.000 0.867 12 D CB 0.784 41.505 40.800 -0.132 0.000 1.050 12 D HN 0.464 nan 8.370 nan 0.000 0.491 13 F N 1.975 121.895 119.950 -0.049 0.000 2.307 13 F HA -0.132 4.395 4.527 -0.000 0.000 0.301 13 F C 2.207 177.974 175.800 -0.054 0.000 1.076 13 F CA 0.771 58.738 58.000 -0.055 0.000 1.383 13 F CB 0.127 39.102 39.000 -0.041 0.000 1.055 13 F HN 0.396 nan 8.300 nan 0.000 0.526 14 E N -0.760 119.510 120.200 0.117 0.000 2.102 14 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 14 E C 2.346 178.955 176.600 0.016 0.000 0.971 14 E CA 1.739 58.176 56.400 0.063 0.000 0.821 14 E CB -0.942 28.790 29.700 0.054 0.000 0.777 14 E HN 0.430 nan 8.360 nan 0.000 0.460 15 T N -3.136 111.402 114.554 -0.026 0.000 3.037 15 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 15 T C 1.611 176.239 174.700 -0.121 0.000 1.073 15 T CA 0.843 62.910 62.100 -0.056 0.000 1.091 15 T CB 0.405 69.226 68.868 -0.078 0.000 0.935 15 T HN 0.244 nan 8.240 nan 0.000 0.488 16 G N 1.610 110.317 108.800 -0.155 0.000 2.179 16 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.260 16 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.260 16 G C 0.060 174.746 174.900 -0.355 0.000 0.977 16 G CA 0.115 45.094 45.100 -0.202 0.000 0.641 16 G HN 0.666 nan 8.290 nan 0.000 0.533 17 I N 1.518 121.802 120.570 -0.478 0.000 2.471 17 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 17 I C 0.848 176.706 176.117 -0.432 0.000 1.079 17 I CA -0.302 60.521 61.300 -0.794 0.000 1.398 17 I CB 0.812 38.423 38.000 -0.647 0.000 1.403 17 I HN 0.007 nan 8.210 nan 0.000 0.530 18 I N 6.264 126.631 120.570 -0.337 0.000 2.331 18 I HA 0.143 4.313 4.170 -0.000 0.000 0.292 18 I C 0.669 176.766 176.117 -0.034 0.000 0.998 18 I CA -0.482 60.771 61.300 -0.078 0.000 1.267 18 I CB 1.103 39.163 38.000 0.099 0.000 1.386 18 I HN 0.637 nan 8.210 nan 0.000 0.476 19 E N 6.187 126.374 120.200 -0.022 0.000 2.452 19 E HA -0.070 4.279 4.350 -0.000 0.000 0.261 19 E C 0.183 176.791 176.600 0.014 0.000 0.987 19 E CA 0.334 56.730 56.400 -0.007 0.000 0.926 19 E CB 0.186 29.884 29.700 -0.003 0.000 0.934 19 E HN 0.732 nan 8.360 nan 0.000 0.452 20 N N 0.674 119.374 118.700 -0.000 0.000 2.778 20 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 20 N C -0.832 174.663 175.510 -0.025 0.000 1.069 20 N CA 0.448 53.483 53.050 -0.026 0.000 0.831 20 N CB -1.013 37.432 38.487 -0.071 0.000 1.142 20 N HN 0.517 nan 8.380 nan 0.000 0.573 21 A N 0.432 123.270 122.820 0.031 0.000 2.287 21 A HA 0.561 4.881 4.320 -0.000 0.000 0.273 21 A C 0.500 178.109 177.584 0.042 0.000 1.091 21 A CA -0.121 51.940 52.037 0.039 0.000 0.817 21 A CB 0.629 19.706 19.000 0.129 0.000 1.069 21 A HN 0.152 nan 8.150 nan 0.000 0.492 22 K N 0.957 121.355 120.400 -0.002 0.000 2.267 22 K HA 0.231 4.551 4.320 -0.000 0.000 0.282 22 K C -0.180 176.381 176.600 -0.064 0.000 1.078 22 K CA 0.112 56.382 56.287 -0.029 0.000 0.903 22 K CB 0.366 32.839 32.500 -0.046 0.000 1.111 22 K HN 0.562 nan 8.250 nan 0.000 0.475 23 K N 2.933 123.277 120.400 -0.094 0.000 2.234 23 K HA 0.266 4.585 4.320 -0.000 0.000 0.282 23 K C -0.984 175.482 176.600 -0.223 0.000 1.039 23 K CA -0.384 55.745 56.287 -0.263 0.000 0.928 23 K CB 0.608 32.972 32.500 -0.227 0.000 1.039 23 K HN 0.790 nan 8.250 nan 0.000 0.470 24 S N 1.650 117.184 115.700 -0.277 0.000 2.542 24 S HA 0.596 5.066 4.470 -0.000 0.000 0.293 24 S C -0.804 173.660 174.600 -0.227 0.000 1.089 24 S CA -0.917 57.163 58.200 -0.199 0.000 0.961 24 S CB 1.906 65.015 63.200 -0.152 0.000 1.062 24 S HN 0.274 nan 8.310 nan 0.000 0.483 25 V N 2.440 122.235 119.914 -0.199 0.000 2.656 25 V HA 0.668 4.788 4.120 -0.000 0.000 0.307 25 V C -0.770 175.160 176.094 -0.272 0.000 1.051 25 V CA -0.746 61.428 62.300 -0.210 0.000 0.893 25 V CB 1.873 33.614 31.823 -0.137 0.000 0.999 25 V HN 0.857 nan 8.190 nan 0.000 0.426 26 R N 3.803 124.055 120.500 -0.413 0.000 2.451 26 R HA 0.605 4.945 4.340 -0.000 0.000 0.307 26 R C -0.457 175.656 176.300 -0.313 0.000 0.965 26 R CA -0.552 55.267 56.100 -0.469 0.000 0.865 26 R CB 2.236 31.977 30.300 -0.932 0.000 1.174 26 R HN 0.708 nan 8.270 nan 0.000 0.455 27 R N 1.289 121.689 120.500 -0.166 0.000 2.705 27 R HA 0.445 4.785 4.340 -0.000 0.000 0.246 27 R C 1.636 177.919 176.300 -0.028 0.000 1.142 27 R CA -0.838 55.207 56.100 -0.091 0.000 1.114 27 R CB 0.901 31.157 30.300 -0.072 0.000 1.256 27 R HN 0.337 nan 8.270 nan 0.000 0.536 28 L N 0.575 121.790 121.223 -0.014 0.000 2.079 28 L HA -0.218 4.121 4.340 -0.000 0.000 0.210 28 L C 2.280 179.318 176.870 0.281 0.000 1.081 28 L CA 1.773 56.684 54.840 0.118 0.000 0.752 28 L CB -0.423 41.595 42.059 -0.069 0.000 0.896 28 L HN 0.777 nan 8.230 nan 0.000 0.433 29 S N -1.484 114.272 115.700 0.094 0.000 2.493 29 S HA -0.166 4.304 4.470 -0.000 0.000 0.243 29 S C 1.165 175.901 174.600 0.227 0.000 0.991 29 S CA 1.182 59.477 58.200 0.159 0.000 0.957 29 S CB -0.354 62.858 63.200 0.020 0.000 0.756 29 S HN 0.438 nan 8.310 nan 0.000 0.521 30 D N 0.790 121.277 120.400 0.145 0.000 2.349 30 D HA 0.231 4.871 4.640 -0.000 0.000 0.214 30 D C 0.492 176.840 176.300 0.079 0.000 1.063 30 D CA 0.370 54.412 54.000 0.071 0.000 0.847 30 D CB 0.145 40.918 40.800 -0.045 0.000 0.933 30 D HN 0.515 nan 8.370 nan 0.000 0.513 31 M N 0.668 120.394 119.600 0.210 0.000 2.911 31 M HA 0.126 4.606 4.480 -0.000 0.000 0.381 31 M C 0.153 176.584 176.300 0.218 0.000 1.287 31 M CA -0.347 55.026 55.300 0.122 0.000 0.858 31 M CB 1.211 33.847 32.600 0.060 0.000 1.385 31 M HN -0.298 nan 8.290 nan 0.000 0.504 32 K N 0.793 121.271 120.400 0.131 0.000 2.401 32 K HA 0.293 4.613 4.320 -0.000 0.000 0.278 32 K C 1.080 177.533 176.600 -0.245 0.000 1.018 32 K CA 1.150 57.193 56.287 -0.406 0.000 0.981 32 K CB 0.502 32.881 32.500 -0.201 0.000 0.933 32 K HN 0.556 nan 8.250 nan 0.000 0.477 33 G N 3.051 111.581 108.800 -0.450 0.000 2.143 33 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.249 33 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.249 33 G C 0.105 174.795 174.900 -0.349 0.000 0.981 33 G CA 0.500 45.409 45.100 -0.319 0.000 0.665 33 G HN 0.725 nan 8.290 nan 0.000 0.528 34 Y N -0.986 119.130 120.300 -0.308 0.000 2.506 34 Y HA 0.510 5.060 4.550 -0.000 0.000 0.287 34 Y C 1.490 177.174 175.900 -0.361 0.000 1.147 34 Y CA -0.025 57.875 58.100 -0.334 0.000 1.241 34 Y CB 0.178 38.355 38.460 -0.471 0.000 1.279 34 Y HN 0.175 nan 8.280 nan 0.000 0.527 35 F N 0.096 120.074 119.950 0.047 0.000 2.399 35 F HA 0.151 4.677 4.527 -0.001 0.000 0.342 35 F C 1.298 177.102 175.800 0.007 0.000 1.106 35 F CA -0.617 57.416 58.000 0.056 0.000 1.196 35 F CB 0.593 39.656 39.000 0.104 0.000 1.163 35 F HN -0.093 nan 8.300 nan 0.000 0.547 36 I N 1.047 121.750 120.570 0.222 0.000 2.142 36 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 36 I C 1.248 177.438 176.117 0.121 0.000 1.078 36 I CA 1.478 62.852 61.300 0.122 0.000 1.343 36 I CB -0.315 37.746 38.000 0.102 0.000 1.046 36 I HN 0.476 nan 8.210 nan 0.000 0.405 37 D N 1.268 121.763 120.400 0.157 0.000 2.441 37 D HA -0.073 4.566 4.640 -0.000 0.000 0.243 37 D C 1.216 177.631 176.300 0.193 0.000 1.257 37 D CA 0.246 54.329 54.000 0.139 0.000 1.027 37 D CB 0.370 41.239 40.800 0.116 0.000 1.084 37 D HN 0.445 nan 8.370 nan 0.000 0.514 38 E N 2.149 122.443 120.200 0.156 0.000 2.204 38 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 38 E C 1.087 177.863 176.600 0.293 0.000 0.990 38 E CA 0.807 57.327 56.400 0.200 0.000 0.821 38 E CB 0.471 30.232 29.700 0.102 0.000 0.750 38 E HN 0.393 nan 8.360 nan 0.000 0.477 39 E N 0.325 120.639 120.200 0.190 0.000 2.006 39 E HA -0.152 4.197 4.350 -0.000 0.000 0.192 39 E C 2.063 178.751 176.600 0.147 0.000 0.993 39 E CA 1.074 57.564 56.400 0.151 0.000 0.808 39 E CB -0.604 29.152 29.700 0.092 0.000 0.764 39 E HN 0.312 nan 8.360 nan 0.000 0.449 40 A N 0.898 123.793 122.820 0.125 0.000 1.948 40 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 40 A C 2.053 179.700 177.584 0.104 0.000 1.177 40 A CA 1.811 53.900 52.037 0.085 0.000 0.636 40 A CB -1.129 17.910 19.000 0.066 0.000 0.815 40 A HN 0.459 nan 8.150 nan 0.000 0.449 41 W N 0.758 122.060 121.300 0.005 0.000 2.352 41 W HA -0.204 4.456 4.660 -0.001 0.000 0.322 41 W C 2.118 178.648 176.519 0.019 0.000 1.208 41 W CA 2.281 59.630 57.345 0.007 0.000 1.286 41 W CB -0.309 29.201 29.460 0.083 0.000 1.167 41 W HN 0.254 nan 8.180 nan 0.000 0.469 42 K N 0.225 120.680 120.400 0.093 0.000 2.113 42 K HA -0.282 4.037 4.320 -0.000 0.000 0.208 42 K C 2.131 178.597 176.600 -0.222 0.000 1.047 42 K CA 2.056 58.238 56.287 -0.174 0.000 0.928 42 K CB -0.437 32.136 32.500 0.122 0.000 0.716 42 K HN 0.189 nan 8.250 nan 0.000 0.446 43 K N 1.103 121.440 120.400 -0.105 0.000 1.973 43 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 43 K C 2.164 178.679 176.600 -0.142 0.000 1.047 43 K CA 1.630 57.862 56.287 -0.093 0.000 0.937 43 K CB -0.069 32.409 32.500 -0.038 0.000 0.721 43 K HN 0.027 nan 8.250 nan 0.000 0.440 44 M N 0.684 120.194 119.600 -0.151 0.000 2.143 44 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 44 M C 2.144 178.315 176.300 -0.215 0.000 1.071 44 M CA 1.475 56.686 55.300 -0.148 0.000 1.088 44 M CB -0.335 32.195 32.600 -0.116 0.000 1.360 44 M HN 0.050 nan 8.290 nan 0.000 0.404 45 V N 0.487 120.173 119.914 -0.378 0.000 2.233 45 V HA -0.272 3.847 4.120 -0.000 0.000 0.247 45 V C 2.053 178.005 176.094 -0.237 0.000 1.050 45 V CA 2.152 64.214 62.300 -0.396 0.000 1.010 45 V CB -0.771 30.651 31.823 -0.668 0.000 0.637 45 V HN 0.500 nan 8.190 nan 0.000 0.444 46 E N -0.419 119.656 120.200 -0.208 0.000 2.204 46 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 46 E C 2.161 178.702 176.600 -0.098 0.000 0.989 46 E CA 0.788 57.110 56.400 -0.130 0.000 0.824 46 E CB -0.102 29.536 29.700 -0.103 0.000 0.756 46 E HN 0.575 nan 8.360 nan 0.000 0.477 47 E N -0.521 119.617 120.200 -0.102 0.000 2.274 47 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 47 E C 1.528 178.090 176.600 -0.064 0.000 0.996 47 E CA 1.092 57.449 56.400 -0.072 0.000 0.840 47 E CB 0.536 30.197 29.700 -0.064 0.000 0.772 47 E HN 0.420 nan 8.360 nan 0.000 0.491 48 G N 0.608 109.360 108.800 -0.080 0.000 4.248 48 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 48 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 48 G C -0.300 174.555 174.900 -0.075 0.000 0.790 48 G CA -0.128 44.933 45.100 -0.065 0.000 0.844 48 G HN 0.127 nan 8.290 nan 0.000 0.588 49 D N 1.442 121.779 120.400 -0.105 0.000 2.904 49 D HA -0.101 4.539 4.640 -0.000 0.000 0.231 49 D C -1.447 174.811 176.300 -0.071 0.000 1.185 49 D CA 0.948 54.879 54.000 -0.115 0.000 0.783 49 D CB -0.236 40.497 40.800 -0.112 0.000 0.961 49 D HN 0.478 nan 8.370 nan 0.000 0.409 50 P HA 0.070 nan 4.420 nan 0.000 0.272 50 P C 0.026 177.325 177.300 -0.001 0.000 1.223 50 P CA -0.539 62.565 63.100 0.005 0.000 0.784 50 P CB 0.829 32.590 31.700 0.102 0.000 0.923 51 V N 3.273 123.177 119.914 -0.017 0.000 2.521 51 V HA -0.047 4.073 4.120 -0.000 0.000 0.286 51 V C 1.848 178.029 176.094 0.146 0.000 1.034 51 V CA 0.199 62.494 62.300 -0.009 0.000 1.045 51 V CB 0.848 32.623 31.823 -0.081 0.000 0.974 51 V HN 0.371 nan 8.190 nan 0.000 0.480 52 V N 4.718 124.694 119.914 0.104 0.000 2.374 52 V HA 0.110 4.229 4.120 -0.000 0.000 0.241 52 V C 0.289 176.733 176.094 0.584 0.000 1.034 52 V CA 1.142 63.575 62.300 0.222 0.000 1.037 52 V CB -0.437 31.424 31.823 0.063 0.000 0.682 52 V HN 0.941 nan 8.190 nan 0.000 0.463 53 Y N -1.439 119.021 120.300 0.267 0.000 2.638 53 Y HA 0.803 5.353 4.550 -0.001 0.000 0.335 53 Y C -1.053 174.930 175.900 0.138 0.000 1.155 53 Y CA -1.540 56.694 58.100 0.223 0.000 1.046 53 Y CB 1.158 39.703 38.460 0.141 0.000 1.303 53 Y HN 0.068 nan 8.280 nan 0.000 0.460 54 E N 1.371 121.688 120.200 0.195 0.000 2.293 54 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 54 E C -1.659 174.903 176.600 -0.063 0.000 0.879 54 E CA -1.275 55.117 56.400 -0.014 0.000 0.756 54 E CB 3.383 33.095 29.700 0.021 0.000 1.208 54 E HN 0.485 nan 8.360 nan 0.000 0.428 55 V N 2.389 122.171 119.914 -0.220 0.000 2.680 55 V HA 0.362 4.482 4.120 -0.000 0.000 0.309 55 V C -1.357 174.475 176.094 -0.436 0.000 1.052 55 V CA -0.812 61.387 62.300 -0.169 0.000 0.908 55 V CB 1.086 32.908 31.823 -0.001 0.000 1.001 55 V HN 0.606 nan 8.190 nan 0.000 0.431 56 Y N 2.611 122.909 120.300 -0.003 0.000 2.447 56 Y HA 0.746 5.296 4.550 0.000 0.000 0.325 56 Y C 0.350 176.243 175.900 -0.011 0.000 0.976 56 Y CA -0.387 57.707 58.100 -0.010 0.000 1.280 56 Y CB 1.749 40.201 38.460 -0.014 0.000 1.104 56 Y HN 0.737 nan 8.280 nan 0.000 0.486 57 A N 4.015 126.861 122.820 0.043 0.000 2.355 57 A HA 0.897 5.216 4.320 -0.000 0.000 0.324 57 A C -0.966 176.537 177.584 -0.136 0.000 1.117 57 A CA -0.756 51.268 52.037 -0.021 0.000 0.785 57 A CB 0.995 20.018 19.000 0.038 0.000 1.254 57 A HN 0.725 nan 8.150 nan 0.000 0.453 58 I N 1.965 122.323 120.570 -0.353 0.000 2.476 58 I HA 0.278 4.448 4.170 -0.000 0.000 0.281 58 I C -0.643 175.237 176.117 -0.395 0.000 1.040 58 I CA 0.023 61.067 61.300 -0.425 0.000 1.094 58 I CB 1.600 39.196 38.000 -0.674 0.000 1.219 58 I HN 0.757 nan 8.210 nan 0.000 0.450 59 E N 5.324 125.423 120.200 -0.169 0.000 2.244 59 E HA 0.491 4.841 4.350 -0.000 0.000 0.266 59 E C -0.928 175.653 176.600 -0.031 0.000 0.914 59 E CA -0.962 55.385 56.400 -0.090 0.000 0.794 59 E CB 2.237 31.944 29.700 0.013 0.000 1.210 59 E HN 0.355 nan 8.360 nan 0.000 0.414 60 Q N 0.867 120.662 119.800 -0.009 0.000 2.207 60 Q HA 0.292 4.631 4.340 -0.000 0.000 0.237 60 Q C -0.327 175.690 176.000 0.027 0.000 0.998 60 Q CA -0.492 55.326 55.803 0.025 0.000 0.951 60 Q CB 0.712 29.471 28.738 0.035 0.000 1.213 60 Q HN 0.477 nan 8.270 nan 0.000 0.499 61 E N 1.223 121.442 120.200 0.032 0.000 2.383 61 E HA -0.014 4.336 4.350 -0.000 0.000 0.264 61 E C -0.305 176.315 176.600 0.033 0.000 1.050 61 E CA -0.075 56.344 56.400 0.033 0.000 0.896 61 E CB 0.581 30.299 29.700 0.029 0.000 0.982 61 E HN 0.352 nan 8.360 nan 0.000 0.424 62 E N 3.213 123.437 120.200 0.039 0.000 2.406 62 E HA -0.098 4.252 4.350 -0.000 0.000 0.247 62 E C -0.777 175.838 176.600 0.026 0.000 1.160 62 E CA 0.787 57.210 56.400 0.037 0.000 0.950 62 E CB 0.163 29.890 29.700 0.045 0.000 0.993 62 E HN 0.214 nan 8.360 nan 0.000 0.472 63 K N 3.886 124.297 120.400 0.020 0.000 2.523 63 K HA 0.116 4.436 4.320 -0.000 0.000 0.257 63 K C -1.115 175.491 176.600 0.010 0.000 0.932 63 K CA -0.744 55.553 56.287 0.016 0.000 0.812 63 K CB 1.547 34.058 32.500 0.019 0.000 1.326 63 K HN 0.456 nan 8.250 nan 0.000 0.433 64 E N 1.540 121.746 120.200 0.009 0.000 2.376 64 E HA 0.125 4.474 4.350 -0.000 0.000 0.266 64 E C 0.504 177.108 176.600 0.006 0.000 1.009 64 E CA 1.377 57.781 56.400 0.006 0.000 0.902 64 E CB 0.317 30.022 29.700 0.009 0.000 0.972 64 E HN 0.813 nan 8.360 nan 0.000 0.439 65 G N 3.950 112.751 108.800 0.002 0.000 2.199 65 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.254 65 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.254 65 G C 0.203 175.102 174.900 -0.001 0.000 0.982 65 G CA 0.264 45.365 45.100 0.002 0.000 0.632 65 G HN 0.666 nan 8.290 nan 0.000 0.529 66 D N -0.101 120.297 120.400 -0.002 0.000 2.437 66 D HA 0.767 5.407 4.640 -0.000 0.000 0.259 66 D C 0.429 176.715 176.300 -0.024 0.000 1.118 66 D CA -0.174 53.823 54.000 -0.004 0.000 1.017 66 D CB 1.085 41.889 40.800 0.007 0.000 1.120 66 D HN 0.261 nan 8.370 nan 0.000 0.541 67 L N 1.560 122.766 121.223 -0.028 0.000 2.409 67 L HA 0.454 4.793 4.340 -0.000 0.000 0.262 67 L C -0.459 176.351 176.870 -0.100 0.000 0.992 67 L CA -0.998 53.801 54.840 -0.069 0.000 0.817 67 L CB 2.103 44.142 42.059 -0.033 0.000 1.350 67 L HN 0.205 nan 8.230 nan 0.000 0.411 68 N N 1.317 119.823 118.700 -0.324 0.000 2.328 68 N HA 0.772 5.512 4.740 -0.000 0.000 0.299 68 N C -1.240 173.977 175.510 -0.488 0.000 1.179 68 N CA -0.367 52.395 53.050 -0.480 0.000 0.793 68 N CB 2.428 40.466 38.487 -0.749 0.000 1.366 68 N HN 0.461 nan 8.380 nan 0.000 0.493 69 F N -1.695 118.090 119.950 -0.275 0.000 2.645 69 F HA 0.934 5.461 4.527 -0.000 0.000 0.310 69 F C -1.252 174.626 175.800 0.130 0.000 1.102 69 F CA -1.200 56.768 58.000 -0.052 0.000 0.952 69 F CB 1.278 40.266 39.000 -0.020 0.000 1.326 69 F HN 0.563 nan 8.300 nan 0.000 0.456 70 A N 0.870 123.923 122.820 0.387 0.000 2.594 70 A HA 0.676 4.996 4.320 -0.000 0.000 0.296 70 A C -0.891 176.812 177.584 0.199 0.000 1.056 70 A CA -0.312 51.879 52.037 0.255 0.000 0.693 70 A CB 0.943 20.082 19.000 0.233 0.000 1.278 70 A HN 1.379 nan 8.150 nan 0.000 0.408 71 T N -0.504 114.137 114.554 0.146 0.000 2.929 71 T HA 0.796 5.146 4.350 -0.000 0.000 0.284 71 T C -0.118 174.531 174.700 -0.086 0.000 1.014 71 T CA -0.459 61.641 62.100 -0.000 0.000 1.051 71 T CB 1.543 70.410 68.868 -0.003 0.000 1.028 71 T HN 0.721 nan 8.240 nan 0.000 0.485 72 T N 1.567 115.835 114.554 -0.476 0.000 2.861 72 T HA 0.538 4.888 4.350 -0.000 0.000 0.287 72 T C -0.724 173.621 174.700 -0.591 0.000 1.003 72 T CA -0.630 61.143 62.100 -0.545 0.000 0.977 72 T CB 1.538 69.861 68.868 -0.908 0.000 0.996 72 T HN 0.586 nan 8.240 nan 0.000 0.448 73 V N 4.307 124.070 119.914 -0.251 0.000 2.284 73 V HA 0.362 4.482 4.120 -0.000 0.000 0.274 73 V C -0.570 175.366 176.094 -0.264 0.000 1.023 73 V CA -0.718 61.410 62.300 -0.286 0.000 0.808 73 V CB 0.967 32.662 31.823 -0.213 0.000 1.035 73 V HN 0.659 nan 8.190 nan 0.000 0.445 74 L N 6.695 127.842 121.223 -0.128 0.000 2.268 74 L HA 0.532 4.871 4.340 -0.000 0.000 0.289 74 L C -0.459 176.495 176.870 0.140 0.000 1.064 74 L CA 0.014 54.947 54.840 0.156 0.000 0.824 74 L CB 0.212 42.486 42.059 0.360 0.000 1.202 74 L HN 0.476 nan 8.230 nan 0.000 0.433 75 Y N 6.525 127.059 120.300 0.391 0.000 2.480 75 Y HA 0.278 4.827 4.550 -0.001 0.000 0.338 75 Y C -1.737 174.349 175.900 0.310 0.000 1.220 75 Y CA -1.677 56.625 58.100 0.336 0.000 1.430 75 Y CB -0.165 38.496 38.460 0.336 0.000 1.311 75 Y HN 0.544 nan 8.280 nan 0.000 0.575 76 P HA 0.352 nan 4.420 nan 0.000 0.271 76 P C -0.074 176.985 177.300 -0.402 0.000 1.216 76 P CA 0.159 63.278 63.100 0.032 0.000 0.776 76 P CB 1.439 33.173 31.700 0.058 0.000 0.881 77 G N 1.358 109.789 108.800 -0.614 0.000 2.337 77 G HA2 0.365 4.325 3.960 -0.000 0.000 0.298 77 G HA3 0.365 4.325 3.960 -0.000 0.000 0.298 77 G C -2.059 172.444 174.900 -0.662 0.000 1.335 77 G CA -0.778 43.608 45.100 -1.189 0.000 0.875 77 G HN 0.478 nan 8.290 nan 0.000 0.579 78 K N -0.732 119.465 120.400 -0.339 0.000 2.542 78 K HA 0.561 4.881 4.320 -0.000 0.000 0.259 78 K C -1.242 175.407 176.600 0.081 0.000 0.932 78 K CA -0.871 55.423 56.287 0.011 0.000 0.820 78 K CB 3.143 35.555 32.500 -0.147 0.000 1.345 78 K HN 0.361 nan 8.250 nan 0.000 0.432 79 V N 3.058 122.965 119.914 -0.011 0.000 2.304 79 V HA 0.379 4.499 4.120 -0.000 0.000 0.269 79 V C 0.941 177.016 176.094 -0.032 0.000 1.036 79 V CA 0.686 62.912 62.300 -0.124 0.000 0.840 79 V CB -0.151 31.339 31.823 -0.555 0.000 1.036 79 V HN 1.139 nan 8.190 nan 0.000 0.466 80 G N 6.042 114.834 108.800 -0.014 0.000 2.720 80 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.293 80 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.293 80 G C 0.374 175.239 174.900 -0.057 0.000 1.256 80 G CA 0.703 45.796 45.100 -0.011 0.000 0.974 80 G HN 1.132 nan 8.290 nan 0.000 0.551 81 N N 0.799 119.453 118.700 -0.077 0.000 2.241 81 N HA 0.358 5.097 4.740 -0.000 0.000 0.238 81 N C -0.041 175.311 175.510 -0.264 0.000 1.244 81 N CA 0.780 53.727 53.050 -0.173 0.000 0.880 81 N CB 0.946 39.352 38.487 -0.136 0.000 1.179 81 N HN 0.810 nan 8.380 nan 0.000 0.513 82 E N 0.893 121.018 120.200 -0.124 0.000 2.146 82 E HA 0.209 4.559 4.350 -0.000 0.000 0.282 82 E C -0.851 175.784 176.600 0.059 0.000 0.989 82 E CA -0.804 55.586 56.400 -0.016 0.000 0.799 82 E CB 0.557 30.387 29.700 0.217 0.000 1.088 82 E HN 0.032 nan 8.360 nan 0.000 0.397 83 F N 3.252 123.327 119.950 0.209 0.000 2.595 83 F HA 0.043 4.569 4.527 -0.000 0.000 0.359 83 F C 0.774 176.865 175.800 0.484 0.000 1.147 83 F CA -0.004 58.146 58.000 0.250 0.000 1.341 83 F CB 0.149 39.245 39.000 0.161 0.000 1.104 83 F HN 0.445 nan 8.300 nan 0.000 0.603 84 F N 3.692 123.900 119.950 0.429 0.000 2.602 84 F HA 0.191 4.717 4.527 -0.000 0.000 0.367 84 F C 0.561 176.622 175.800 0.434 0.000 1.126 84 F CA -0.518 57.741 58.000 0.431 0.000 1.321 84 F CB -0.006 39.206 39.000 0.353 0.000 1.094 84 F HN 0.339 nan 8.300 nan 0.000 0.594 85 M N 0.446 120.371 119.600 0.541 0.000 2.773 85 M HA 0.524 5.004 4.480 -0.000 0.000 0.270 85 M C -0.767 175.585 176.300 0.087 0.000 1.238 85 M CA -1.049 54.420 55.300 0.282 0.000 0.832 85 M CB 2.048 34.771 32.600 0.205 0.000 1.672 85 M HN 0.437 nan 8.290 nan 0.000 0.480 86 T N -1.793 112.692 114.554 -0.114 0.000 2.874 86 T HA 0.443 4.792 4.350 -0.000 0.000 0.281 86 T C 0.624 175.260 174.700 -0.107 0.000 0.994 86 T CA -0.745 61.124 62.100 -0.384 0.000 1.015 86 T CB 1.628 70.248 68.868 -0.414 0.000 1.028 86 T HN 0.809 nan 8.240 nan 0.000 0.523 87 K N 0.767 121.156 120.400 -0.019 0.000 2.063 87 K HA 0.176 4.496 4.320 -0.000 0.000 0.208 87 K C 1.196 177.990 176.600 0.323 0.000 1.048 87 K CA 1.006 57.284 56.287 -0.015 0.000 0.928 87 K CB -0.844 31.663 32.500 0.013 0.000 0.713 87 K HN 1.091 nan 8.250 nan 0.000 0.442 88 G N 1.650 110.613 108.800 0.272 0.000 2.721 88 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.686 88 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.686 88 G C -0.960 174.018 174.900 0.130 0.000 1.236 88 G CA -0.225 44.994 45.100 0.198 0.000 0.786 88 G HN 0.675 nan 8.290 nan 0.000 0.616 89 H N -1.374 117.508 119.070 -0.314 0.000 2.987 89 H HA 0.710 5.266 4.556 -0.001 0.000 0.316 89 H C -1.167 173.872 175.328 -0.481 0.000 1.380 89 H CA -1.263 54.520 56.048 -0.442 0.000 1.160 89 H CB 0.338 29.586 29.762 -0.857 0.000 1.865 89 H HN 0.700 nan 8.280 nan 0.000 0.521 90 Y N -0.113 120.062 120.300 -0.209 0.000 2.545 90 Y HA 0.386 4.936 4.550 -0.000 0.000 0.324 90 Y C 0.504 176.354 175.900 -0.082 0.000 1.220 90 Y CA -0.591 57.390 58.100 -0.197 0.000 1.290 90 Y CB 1.115 39.517 38.460 -0.097 0.000 1.355 90 Y HN 0.586 nan 8.280 nan 0.000 0.516 91 H N -0.452 118.757 119.070 0.232 0.000 2.467 91 H HA 0.184 4.739 4.556 -0.001 0.000 0.331 91 H C 0.702 176.079 175.328 0.081 0.000 1.120 91 H CA -0.254 55.863 56.048 0.114 0.000 1.270 91 H CB 1.889 31.692 29.762 0.067 0.000 1.466 91 H HN 0.679 nan 8.280 nan 0.000 0.504 92 S N 2.122 117.929 115.700 0.178 0.000 2.365 92 S HA -0.132 4.337 4.470 -0.000 0.000 0.225 92 S C 0.770 175.422 174.600 0.087 0.000 1.039 92 S CA 1.344 59.610 58.200 0.110 0.000 1.033 92 S CB 0.018 63.272 63.200 0.090 0.000 0.887 92 S HN 0.448 nan 8.310 nan 0.000 0.447 93 K N 1.611 122.059 120.400 0.080 0.000 2.333 93 K HA 0.309 4.629 4.320 -0.000 0.000 0.241 93 K C 0.725 177.358 176.600 0.054 0.000 1.193 93 K CA -0.168 56.143 56.287 0.041 0.000 1.142 93 K CB -0.023 32.480 32.500 0.005 0.000 1.731 93 K HN 0.256 nan 8.250 nan 0.000 0.344 94 I N 0.915 121.527 120.570 0.070 0.000 2.450 94 I HA -0.367 3.803 4.170 -0.000 0.000 0.260 94 I C 1.492 177.496 176.117 -0.189 0.000 1.145 94 I CA 1.525 62.866 61.300 0.068 0.000 1.413 94 I CB 0.135 38.190 38.000 0.091 0.000 1.090 94 I HN 0.513 nan 8.210 nan 0.000 0.445 95 D N 0.769 120.989 120.400 -0.301 0.000 2.310 95 D HA -0.113 4.526 4.640 -0.000 0.000 0.212 95 D C 0.763 176.922 176.300 -0.234 0.000 0.965 95 D CA 0.505 54.205 54.000 -0.501 0.000 0.879 95 D CB 0.024 40.689 40.800 -0.225 0.000 0.921 95 D HN 0.147 nan 8.370 nan 0.000 0.510 96 R N 0.029 120.485 120.500 -0.073 0.000 2.438 96 R HA 0.551 4.891 4.340 -0.000 0.000 0.287 96 R C 0.059 176.427 176.300 0.113 0.000 1.077 96 R CA -0.141 55.937 56.100 -0.038 0.000 1.034 96 R CB 0.959 31.117 30.300 -0.237 0.000 0.993 96 R HN -0.024 nan 8.270 nan 0.000 0.459 97 A N 1.785 124.640 122.820 0.058 0.000 2.239 97 A HA 0.644 4.963 4.320 -0.000 0.000 0.303 97 A C -0.590 177.061 177.584 0.111 0.000 1.114 97 A CA -0.250 51.820 52.037 0.056 0.000 0.871 97 A CB 0.762 19.778 19.000 0.027 0.000 1.201 97 A HN 0.693 nan 8.150 nan 0.000 0.506 98 E N -1.295 118.923 120.200 0.030 0.000 2.390 98 E HA 0.558 4.908 4.350 -0.000 0.000 0.280 98 E C -2.164 174.490 176.600 0.088 0.000 0.992 98 E CA -0.548 55.931 56.400 0.133 0.000 0.790 98 E CB 2.198 32.027 29.700 0.215 0.000 1.248 98 E HN 0.440 nan 8.360 nan 0.000 0.447 99 V N 3.166 123.200 119.914 0.200 0.000 2.588 99 V HA 0.453 4.572 4.120 -0.000 0.000 0.304 99 V C -1.245 175.025 176.094 0.293 0.000 1.042 99 V CA -0.595 61.837 62.300 0.219 0.000 0.877 99 V CB 1.410 33.332 31.823 0.166 0.000 0.996 99 V HN 0.615 nan 8.190 nan 0.000 0.425 100 Y N 3.725 124.052 120.300 0.044 0.000 2.468 100 Y HA 0.668 5.217 4.550 -0.001 0.000 0.342 100 Y C -0.685 175.341 175.900 0.211 0.000 1.021 100 Y CA -0.861 57.296 58.100 0.095 0.000 1.079 100 Y CB 2.425 40.833 38.460 -0.085 0.000 1.226 100 Y HN 0.593 nan 8.280 nan 0.000 0.460 101 F N 2.828 122.887 119.950 0.182 0.000 2.577 101 F HA 0.686 5.213 4.527 -0.001 0.000 0.344 101 F C -0.534 175.362 175.800 0.161 0.000 1.145 101 F CA -1.606 56.476 58.000 0.136 0.000 0.996 101 F CB 0.353 39.413 39.000 0.101 0.000 1.248 101 F HN 0.530 nan 8.300 nan 0.000 0.447 102 A N 6.471 129.322 122.820 0.051 0.000 2.488 102 A HA 0.439 4.759 4.320 -0.000 0.000 0.249 102 A C 0.240 177.643 177.584 -0.302 0.000 1.083 102 A CA 0.031 52.045 52.037 -0.037 0.000 0.768 102 A CB 0.246 19.324 19.000 0.129 0.000 1.017 102 A HN 0.963 nan 8.150 nan 0.000 0.496 103 L N 0.942 122.052 121.223 -0.188 0.000 2.577 103 L HA 0.347 4.687 4.340 -0.000 0.000 0.225 103 L C 0.920 177.766 176.870 -0.039 0.000 1.053 103 L CA 0.543 55.279 54.840 -0.173 0.000 0.866 103 L CB 0.146 42.152 42.059 -0.087 0.000 1.132 103 L HN 0.738 nan 8.230 nan 0.000 0.486 104 K N -0.563 119.848 120.400 0.018 0.000 2.551 104 K HA 0.499 4.819 4.320 -0.000 0.000 0.269 104 K C -0.377 176.343 176.600 0.201 0.000 0.949 104 K CA 0.107 56.440 56.287 0.075 0.000 0.849 104 K CB 2.248 34.778 32.500 0.049 0.000 1.411 104 K HN 0.048 nan 8.250 nan 0.000 0.432 105 G N 2.125 111.030 108.800 0.176 0.000 2.645 105 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 105 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 105 G C -1.396 173.629 174.900 0.209 0.000 1.331 105 G CA 0.258 45.485 45.100 0.211 0.000 0.890 105 G HN 0.791 nan 8.290 nan 0.000 0.572 106 K N -0.896 119.509 120.400 0.008 0.000 2.523 106 K HA 0.815 5.134 4.320 -0.000 0.000 0.257 106 K C 0.109 176.143 176.600 -0.943 0.000 0.932 106 K CA -0.338 55.754 56.287 -0.326 0.000 0.812 106 K CB 1.962 34.351 32.500 -0.184 0.000 1.326 106 K HN 2.145 nan 8.250 nan 0.000 0.433 107 G N 0.291 108.348 108.800 -1.240 0.000 2.604 107 G HA2 0.713 4.673 3.960 -0.000 0.000 0.242 107 G HA3 0.713 4.673 3.960 -0.000 0.000 0.242 107 G C -1.154 173.382 174.900 -0.606 0.000 1.208 107 G CA -0.352 44.055 45.100 -1.155 0.000 0.912 107 G HN 0.955 nan 8.290 nan 0.000 0.502 108 G N -1.073 107.487 108.800 -0.400 0.000 2.601 108 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 108 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 108 G C -1.455 173.214 174.900 -0.385 0.000 1.456 108 G CA -0.301 44.484 45.100 -0.526 0.000 0.804 108 G HN 0.805 nan 8.290 nan 0.000 0.499 109 M N 1.044 120.286 119.600 -0.596 0.000 2.383 109 M HA 0.738 5.218 4.480 -0.000 0.000 0.325 109 M C -1.608 174.520 176.300 -0.287 0.000 1.092 109 M CA -1.066 54.002 55.300 -0.386 0.000 0.961 109 M CB 1.920 34.239 32.600 -0.468 0.000 1.672 109 M HN 0.495 nan 8.290 nan 0.000 0.438 110 L N 5.936 127.092 121.223 -0.111 0.000 2.287 110 L HA 0.634 4.974 4.340 -0.000 0.000 0.287 110 L C -1.910 174.914 176.870 -0.077 0.000 1.022 110 L CA -0.199 54.633 54.840 -0.013 0.000 0.814 110 L CB 1.263 43.242 42.059 -0.133 0.000 1.217 110 L HN 0.723 nan 8.230 nan 0.000 0.420 111 L N 4.670 125.952 121.223 0.097 0.000 2.333 111 L HA 0.717 5.057 4.340 -0.000 0.000 0.269 111 L C -0.452 176.731 176.870 0.521 0.000 1.010 111 L CA -0.309 54.702 54.840 0.285 0.000 0.818 111 L CB 1.853 44.009 42.059 0.162 0.000 1.306 111 L HN 0.653 nan 8.230 nan 0.000 0.430 112 Q N 0.077 120.184 119.800 0.512 0.000 2.340 112 Q HA 0.584 4.924 4.340 -0.000 0.000 0.276 112 Q C -1.232 174.697 176.000 -0.118 0.000 1.048 112 Q CA -0.621 55.318 55.803 0.226 0.000 0.832 112 Q CB 2.462 31.313 28.738 0.187 0.000 1.373 112 Q HN 0.803 nan 8.270 nan 0.000 0.409 113 T N -0.727 113.563 114.554 -0.440 0.000 2.923 113 T HA 0.516 4.866 4.350 -0.000 0.000 0.281 113 T C -2.162 172.451 174.700 -0.145 0.000 0.995 113 T CA -1.639 60.149 62.100 -0.521 0.000 0.985 113 T CB 1.220 69.556 68.868 -0.887 0.000 1.114 113 T HN 0.395 nan 8.240 nan 0.000 0.548 114 P HA 0.101 nan 4.420 nan 0.000 0.225 114 P C 1.279 178.497 177.300 -0.136 0.000 1.156 114 P CA 0.519 63.548 63.100 -0.118 0.000 0.787 114 P CB 0.151 31.746 31.700 -0.174 0.000 0.802 115 E N -0.920 119.177 120.200 -0.172 0.000 2.150 115 E HA -0.052 4.297 4.350 -0.000 0.000 0.193 115 E C 1.242 177.776 176.600 -0.109 0.000 0.985 115 E CA 1.253 57.568 56.400 -0.142 0.000 0.814 115 E CB -0.338 29.265 29.700 -0.161 0.000 0.752 115 E HN 0.199 nan 8.360 nan 0.000 0.466 116 G N 0.791 109.520 108.800 -0.119 0.000 2.260 116 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.179 116 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.179 116 G C -0.058 174.814 174.900 -0.047 0.000 1.002 116 G CA 0.031 45.090 45.100 -0.068 0.000 0.677 116 G HN 0.304 nan 8.290 nan 0.000 0.486 117 E N 0.876 121.017 120.200 -0.098 0.000 2.414 117 E HA 0.520 4.870 4.350 -0.000 0.000 0.263 117 E C 0.285 176.932 176.600 0.079 0.000 1.000 117 E CA 0.401 56.788 56.400 -0.020 0.000 0.914 117 E CB 0.638 30.305 29.700 -0.055 0.000 0.948 117 E HN 0.787 nan 8.360 nan 0.000 0.444 118 A N 5.200 128.134 122.820 0.190 0.000 2.371 118 A HA 0.649 4.968 4.320 -0.000 0.000 0.311 118 A C -0.995 176.761 177.584 0.286 0.000 1.068 118 A CA -0.853 51.343 52.037 0.265 0.000 0.744 118 A CB 1.350 20.464 19.000 0.191 0.000 1.239 118 A HN 0.542 nan 8.150 nan 0.000 0.435 119 R N 0.827 121.514 120.500 0.311 0.000 2.673 119 R HA 0.528 4.868 4.340 -0.000 0.000 0.281 119 R C -2.108 174.294 176.300 0.170 0.000 0.991 119 R CA -0.497 55.717 56.100 0.189 0.000 0.896 119 R CB 1.900 32.238 30.300 0.064 0.000 1.201 119 R HN 0.688 nan 8.270 nan 0.000 0.457 120 F N 3.171 123.107 119.950 -0.024 0.000 2.477 120 F HA 0.558 5.084 4.527 -0.000 0.000 0.335 120 F C -0.799 174.953 175.800 -0.080 0.000 1.130 120 F CA -0.864 57.099 58.000 -0.062 0.000 0.948 120 F CB 0.978 39.951 39.000 -0.046 0.000 1.154 120 F HN 0.370 nan 8.300 nan 0.000 0.439 121 I N 5.967 126.100 120.570 -0.727 0.000 2.362 121 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 121 I C -0.339 175.309 176.117 -0.780 0.000 0.994 121 I CA -0.694 60.265 61.300 -0.569 0.000 1.158 121 I CB 1.585 39.362 38.000 -0.372 0.000 1.315 121 I HN 0.536 nan 8.210 nan 0.000 0.451 122 E N 7.204 127.087 120.200 -0.529 0.000 2.373 122 E HA 0.386 4.736 4.350 -0.000 0.000 0.267 122 E C -0.805 175.644 176.600 -0.251 0.000 1.032 122 E CA -0.055 56.109 56.400 -0.393 0.000 0.889 122 E CB 1.094 30.694 29.700 -0.167 0.000 0.984 122 E HN 0.456 nan 8.360 nan 0.000 0.425 123 M N 2.264 121.741 119.600 -0.205 0.000 2.393 123 M HA 0.293 4.773 4.480 -0.000 0.000 0.299 123 M C -0.654 175.650 176.300 0.007 0.000 1.103 123 M CA -0.560 54.715 55.300 -0.041 0.000 0.910 123 M CB 2.168 34.843 32.600 0.125 0.000 1.659 123 M HN 0.475 nan 8.290 nan 0.000 0.445 124 E N 1.377 121.615 120.200 0.064 0.000 2.416 124 E HA 0.668 5.017 4.350 -0.000 0.000 0.273 124 E C -3.016 173.637 176.600 0.087 0.000 0.935 124 E CA -2.481 53.961 56.400 0.070 0.000 0.784 124 E CB 1.429 31.138 29.700 0.015 0.000 1.301 124 E HN 0.189 nan 8.360 nan 0.000 0.454 125 P HA 0.004 nan 4.420 nan 0.000 0.261 125 P C 0.601 177.899 177.300 -0.004 0.000 1.173 125 P CA 1.992 65.088 63.100 -0.006 0.000 0.760 125 P CB 0.404 32.095 31.700 -0.015 0.000 0.783 126 G N 1.726 110.501 108.800 -0.042 0.000 2.234 126 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.235 126 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.235 126 G C 0.299 175.381 174.900 0.304 0.000 0.997 126 G CA -0.081 45.119 45.100 0.167 0.000 0.623 126 G HN 0.579 nan 8.290 nan 0.000 0.514 127 T N 1.934 116.600 114.554 0.187 0.000 2.834 127 T HA 0.522 4.872 4.350 -0.000 0.000 0.298 127 T C 0.518 175.396 174.700 0.297 0.000 0.966 127 T CA 0.398 62.607 62.100 0.182 0.000 1.141 127 T CB 1.029 69.954 68.868 0.095 0.000 0.905 127 T HN 0.322 nan 8.240 nan 0.000 0.535 128 I N 3.797 124.503 120.570 0.228 0.000 2.339 128 I HA 0.347 4.516 4.170 -0.000 0.000 0.290 128 I C -0.321 175.859 176.117 0.104 0.000 0.994 128 I CA -0.880 60.542 61.300 0.203 0.000 1.191 128 I CB 1.577 39.613 38.000 0.060 0.000 1.343 128 I HN 0.264 nan 8.210 nan 0.000 0.458 129 V N 6.981 126.956 119.914 0.101 0.000 2.417 129 V HA 0.197 4.317 4.120 -0.000 0.000 0.291 129 V C -0.728 175.383 176.094 0.027 0.000 1.024 129 V CA -0.738 61.560 62.300 -0.002 0.000 0.861 129 V CB 1.491 33.229 31.823 -0.141 0.000 0.985 129 V HN 0.471 nan 8.190 nan 0.000 0.436 130 Y N 5.394 125.628 120.300 -0.112 0.000 2.404 130 Y HA 0.554 5.104 4.550 -0.001 0.000 0.344 130 Y C -0.221 175.569 175.900 -0.184 0.000 0.970 130 Y CA -0.650 57.387 58.100 -0.105 0.000 1.180 130 Y CB 1.350 39.753 38.460 -0.095 0.000 1.138 130 Y HN 0.388 nan 8.280 nan 0.000 0.510 131 V N 10.374 129.856 119.914 -0.721 0.000 2.334 131 V HA 0.295 4.415 4.120 -0.000 0.000 0.267 131 V C -2.056 173.513 176.094 -0.874 0.000 1.040 131 V CA -1.907 59.973 62.300 -0.700 0.000 0.866 131 V CB 0.513 32.016 31.823 -0.533 0.000 1.019 131 V HN 0.723 nan 8.190 nan 0.000 0.468 132 P HA 0.261 nan 4.420 nan 0.000 0.273 132 P C -2.682 174.659 177.300 0.068 0.000 1.250 132 P CA -1.671 61.184 63.100 -0.408 0.000 0.793 132 P CB -0.178 31.464 31.700 -0.096 0.000 1.011 133 P HA -0.010 nan 4.420 nan 0.000 0.266 133 P C -0.585 176.881 177.300 0.277 0.000 1.195 133 P CA 0.748 63.898 63.100 0.084 0.000 0.768 133 P CB -0.178 31.516 31.700 -0.010 0.000 0.838 134 Y N -2.035 118.419 120.300 0.256 0.000 4.766 134 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 134 Y C -0.013 176.010 175.900 0.205 0.000 0.965 134 Y CA 0.705 58.922 58.100 0.195 0.000 1.738 134 Y CB -2.697 35.800 38.460 0.061 0.000 1.062 134 Y HN 0.383 nan 8.280 nan 0.000 0.440 135 W N 1.635 123.032 121.300 0.162 0.000 2.338 135 W HA 0.698 5.358 4.660 0.000 0.000 0.307 135 W C 0.513 176.890 176.519 -0.236 0.000 1.167 135 W CA -0.205 57.148 57.345 0.012 0.000 1.208 135 W CB 0.724 30.165 29.460 -0.032 0.000 1.228 135 W HN 0.195 nan 8.180 nan 0.000 0.499 136 A N 4.356 126.901 122.820 -0.457 0.000 2.332 136 A HA 0.590 4.909 4.320 -0.000 0.000 0.258 136 A C -0.354 177.149 177.584 -0.136 0.000 1.087 136 A CA -0.157 51.354 52.037 -0.877 0.000 0.802 136 A CB 0.264 18.268 19.000 -1.660 0.000 1.042 136 A HN 0.736 nan 8.150 nan 0.000 0.489 137 H N -0.182 118.758 119.070 -0.216 0.000 3.038 137 H HA 0.727 5.283 4.556 -0.000 0.000 0.362 137 H C -1.160 174.063 175.328 -0.176 0.000 1.167 137 H CA -0.827 55.119 56.048 -0.170 0.000 1.197 137 H CB 1.114 30.666 29.762 -0.350 0.000 1.840 137 H HN 0.834 nan 8.280 nan 0.000 0.540 138 R N 1.802 122.138 120.500 -0.274 0.000 2.725 138 R HA 0.488 4.828 4.340 -0.000 0.000 0.277 138 R C -1.416 174.757 176.300 -0.213 0.000 0.987 138 R CA -0.447 55.476 56.100 -0.295 0.000 0.901 138 R CB 2.364 32.328 30.300 -0.560 0.000 1.207 138 R HN 0.689 nan 8.270 nan 0.000 0.463 139 T N 4.722 119.216 114.554 -0.100 0.000 2.824 139 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 139 T C -0.431 174.335 174.700 0.111 0.000 0.995 139 T CA -0.540 61.544 62.100 -0.027 0.000 1.009 139 T CB 0.798 69.656 68.868 -0.017 0.000 0.955 139 T HN 0.305 nan 8.240 nan 0.000 0.452 140 I N 3.149 123.814 120.570 0.158 0.000 2.509 140 I HA 0.393 4.562 4.170 -0.000 0.000 0.293 140 I C -0.105 176.063 176.117 0.086 0.000 1.020 140 I CA -0.999 60.410 61.300 0.181 0.000 1.088 140 I CB 1.898 40.003 38.000 0.176 0.000 1.267 140 I HN 0.522 nan 8.210 nan 0.000 0.430 141 N N 3.773 122.555 118.700 0.138 0.000 2.485 141 N HA 0.176 4.916 4.740 -0.000 0.000 0.243 141 N C 0.598 175.929 175.510 -0.299 0.000 0.987 141 N CA -0.126 52.908 53.050 -0.026 0.000 0.940 141 N CB 1.116 39.743 38.487 0.234 0.000 1.122 141 N HN 0.712 nan 8.380 nan 0.000 0.509 142 T N -0.308 113.893 114.554 -0.588 0.000 3.122 142 T HA 0.317 4.667 4.350 -0.000 0.000 0.250 142 T C 0.881 175.277 174.700 -0.507 0.000 1.067 142 T CA -0.351 61.134 62.100 -1.025 0.000 0.966 142 T CB 0.154 68.518 68.868 -0.839 0.000 1.002 142 T HN 0.321 nan 8.240 nan 0.000 0.542 143 G N 1.160 109.807 108.800 -0.255 0.000 2.705 143 G HA2 0.483 4.443 3.960 -0.000 0.000 0.299 143 G HA3 0.483 4.443 3.960 -0.000 0.000 0.299 143 G C -0.141 174.758 174.900 -0.002 0.000 1.315 143 G CA -0.270 44.772 45.100 -0.097 0.000 1.045 143 G HN 0.255 nan 8.290 nan 0.000 0.517 144 D N -1.322 119.089 120.400 0.018 0.000 2.363 144 D HA 0.113 4.752 4.640 -0.000 0.000 0.214 144 D C 0.264 176.594 176.300 0.050 0.000 1.093 144 D CA 0.215 54.235 54.000 0.033 0.000 0.837 144 D CB 0.385 41.202 40.800 0.029 0.000 0.948 144 D HN 0.153 nan 8.370 nan 0.000 0.507 145 K N 0.614 121.051 120.400 0.062 0.000 2.350 145 K HA 0.479 4.799 4.320 -0.000 0.000 0.241 145 K C -2.912 173.762 176.600 0.123 0.000 0.994 145 K CA -2.123 54.218 56.287 0.089 0.000 0.839 145 K CB 1.316 33.860 32.500 0.073 0.000 1.244 145 K HN -0.179 nan 8.250 nan 0.000 0.443 146 P HA -0.018 nan 4.420 nan 0.000 0.266 146 P C -0.858 176.545 177.300 0.172 0.000 1.195 146 P CA 0.079 63.236 63.100 0.095 0.000 0.768 146 P CB 0.172 31.871 31.700 -0.002 0.000 0.838 147 F N 5.277 125.232 119.950 0.007 0.000 2.361 147 F HA 0.402 4.929 4.527 -0.001 0.000 0.364 147 F C -0.978 174.858 175.800 0.059 0.000 1.117 147 F CA -1.350 56.694 58.000 0.073 0.000 1.071 147 F CB 0.101 39.185 39.000 0.140 0.000 1.188 147 F HN 0.059 nan 8.300 nan 0.000 0.464 148 I N 8.353 128.829 120.570 -0.157 0.000 2.404 148 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 148 I C -0.607 175.315 176.117 -0.324 0.000 0.992 148 I CA -0.947 60.162 61.300 -0.319 0.000 1.149 148 I CB 0.785 38.688 38.000 -0.161 0.000 1.315 148 I HN 0.508 nan 8.210 nan 0.000 0.446 149 F N 5.523 125.264 119.950 -0.349 0.000 2.654 149 F HA 0.734 5.261 4.527 -0.001 0.000 0.308 149 F C -1.558 174.170 175.800 -0.120 0.000 1.108 149 F CA -1.363 56.480 58.000 -0.262 0.000 0.957 149 F CB 1.340 40.149 39.000 -0.318 0.000 1.309 149 F HN 0.226 nan 8.300 nan 0.000 0.446 150 L N 2.900 124.230 121.223 0.178 0.000 2.309 150 L HA 0.943 5.283 4.340 -0.000 0.000 0.282 150 L C -0.798 176.158 176.870 0.144 0.000 1.036 150 L CA -0.653 54.276 54.840 0.148 0.000 0.806 150 L CB 1.225 43.386 42.059 0.170 0.000 1.220 150 L HN 1.051 nan 8.230 nan 0.000 0.429 151 A N 5.325 128.180 122.820 0.058 0.000 2.371 151 A HA 0.842 5.161 4.320 -0.000 0.000 0.311 151 A C -1.640 176.066 177.584 0.203 0.000 1.068 151 A CA -0.492 51.449 52.037 -0.161 0.000 0.744 151 A CB 1.108 19.778 19.000 -0.550 0.000 1.239 151 A HN 0.610 nan 8.150 nan 0.000 0.435 152 L N 2.448 123.799 121.223 0.213 0.000 2.385 152 L HA 0.750 5.090 4.340 -0.000 0.000 0.273 152 L C -0.752 176.300 176.870 0.304 0.000 0.990 152 L CA -0.323 54.651 54.840 0.223 0.000 0.821 152 L CB 1.488 43.612 42.059 0.108 0.000 1.279 152 L HN 0.758 nan 8.230 nan 0.000 0.412 153 Y N 0.816 121.173 120.300 0.096 0.000 2.581 153 Y HA 0.754 5.304 4.550 -0.001 0.000 0.337 153 Y C -2.967 172.937 175.900 0.007 0.000 1.108 153 Y CA -3.123 55.007 58.100 0.050 0.000 1.033 153 Y CB 1.016 39.525 38.460 0.083 0.000 1.318 153 Y HN 0.316 nan 8.280 nan 0.000 0.459 154 P HA 0.074 nan 4.420 nan 0.000 0.264 154 P C 0.320 177.594 177.300 -0.044 0.000 1.193 154 P CA 0.822 63.895 63.100 -0.044 0.000 0.763 154 P CB 1.137 32.802 31.700 -0.058 0.000 0.810 155 A N 3.797 126.582 122.820 -0.058 0.000 2.125 155 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 155 A C 1.354 178.947 177.584 0.015 0.000 1.156 155 A CA 1.810 53.830 52.037 -0.027 0.000 0.671 155 A CB -0.797 18.189 19.000 -0.022 0.000 0.794 155 A HN 0.622 nan 8.150 nan 0.000 0.459 156 D N -1.448 118.950 120.400 -0.004 0.000 2.402 156 D HA 0.400 5.040 4.640 -0.000 0.000 0.216 156 D C 1.237 177.521 176.300 -0.026 0.000 1.128 156 D CA 0.595 54.596 54.000 0.001 0.000 0.833 156 D CB -0.253 40.547 40.800 -0.000 0.000 0.971 156 D HN 0.219 nan 8.370 nan 0.000 0.503 157 A N 0.871 123.646 122.820 -0.075 0.000 1.930 157 A HA 0.394 4.713 4.320 -0.000 0.000 0.217 157 A C 1.612 179.139 177.584 -0.096 0.000 1.175 157 A CA 1.239 53.155 52.037 -0.201 0.000 0.627 157 A CB -1.085 17.582 19.000 -0.556 0.000 0.815 157 A HN 0.755 nan 8.150 nan 0.000 0.443 158 G N -1.848 106.902 108.800 -0.083 0.000 2.855 158 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.352 158 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.352 158 G C -0.555 174.219 174.900 -0.211 0.000 1.415 158 G CA -0.023 45.052 45.100 -0.043 0.000 0.871 158 G HN 0.891 nan 8.290 nan 0.000 0.543 159 H N 0.289 119.433 119.070 0.123 0.000 2.589 159 H HA 0.522 5.077 4.556 -0.001 0.000 0.351 159 H C -1.183 174.173 175.328 0.047 0.000 1.074 159 H CA -0.487 55.564 56.048 0.006 0.000 1.203 159 H CB 2.241 31.978 29.762 -0.041 0.000 1.558 159 H HN 0.510 nan 8.280 nan 0.000 0.522 160 D N 2.938 123.388 120.400 0.083 0.000 2.408 160 D HA 0.112 4.752 4.640 -0.000 0.000 0.261 160 D C -0.253 176.095 176.300 0.080 0.000 1.190 160 D CA -0.359 53.716 54.000 0.125 0.000 0.910 160 D CB 0.113 40.994 40.800 0.134 0.000 1.097 160 D HN 0.385 nan 8.370 nan 0.000 0.522 161 Y N 1.599 122.002 120.300 0.171 0.000 2.436 161 Y HA 0.189 4.739 4.550 -0.001 0.000 0.288 161 Y C 2.431 178.402 175.900 0.120 0.000 1.112 161 Y CA 0.577 58.782 58.100 0.175 0.000 1.220 161 Y CB -0.120 38.436 38.460 0.159 0.000 1.073 161 Y HN 0.471 nan 8.280 nan 0.000 0.552 162 G N 0.332 109.276 108.800 0.240 0.000 2.681 162 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.220 162 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.220 162 G C 1.736 176.669 174.900 0.056 0.000 1.210 162 G CA 2.275 47.447 45.100 0.119 0.000 0.783 162 G HN 0.338 nan 8.290 nan 0.000 0.609 163 T N 1.504 116.081 114.554 0.039 0.000 2.653 163 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 163 T C 2.318 176.998 174.700 -0.033 0.000 1.035 163 T CA 1.409 63.501 62.100 -0.014 0.000 1.154 163 T CB -0.148 68.695 68.868 -0.042 0.000 0.862 163 T HN 0.156 nan 8.240 nan 0.000 0.441 164 I N 1.530 122.098 120.570 -0.003 0.000 2.202 164 I HA -0.054 4.115 4.170 -0.000 0.000 0.242 164 I C 2.974 179.013 176.117 -0.130 0.000 1.091 164 I CA 1.085 62.332 61.300 -0.089 0.000 1.368 164 I CB -1.707 36.282 38.000 -0.019 0.000 1.058 164 I HN 0.204 nan 8.210 nan 0.000 0.410 165 A N 0.284 123.047 122.820 -0.096 0.000 1.972 165 A HA -0.235 4.084 4.320 -0.000 0.000 0.219 165 A C 2.240 179.679 177.584 -0.241 0.000 1.169 165 A CA 1.995 53.857 52.037 -0.292 0.000 0.635 165 A CB -0.425 18.519 19.000 -0.093 0.000 0.810 165 A HN 0.449 nan 8.150 nan 0.000 0.446 166 E N 0.027 120.147 120.200 -0.133 0.000 2.021 166 E HA -0.057 4.292 4.350 -0.000 0.000 0.191 166 E C 2.004 178.534 176.600 -0.117 0.000 0.971 166 E CA 1.226 57.560 56.400 -0.109 0.000 0.825 166 E CB -0.143 29.515 29.700 -0.070 0.000 0.788 166 E HN 0.285 nan 8.360 nan 0.000 0.460 167 K N 0.024 120.362 120.400 -0.105 0.000 2.001 167 K HA 0.138 4.458 4.320 -0.000 0.000 0.208 167 K C 1.015 177.551 176.600 -0.108 0.000 1.048 167 K CA 1.097 57.326 56.287 -0.098 0.000 0.932 167 K CB -0.867 31.577 32.500 -0.093 0.000 0.715 167 K HN 0.378 nan 8.250 nan 0.000 0.437 168 G N 0.702 109.416 108.800 -0.142 0.000 2.707 168 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 168 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 168 G C -0.744 174.091 174.900 -0.109 0.000 1.315 168 G CA -0.744 44.292 45.100 -0.108 0.000 0.832 168 G HN 0.060 nan 8.290 nan 0.000 0.573 169 F N 0.755 120.692 119.950 -0.021 0.000 2.389 169 F HA 0.446 4.973 4.527 -0.000 0.000 0.337 169 F C 2.070 177.870 175.800 -0.000 0.000 1.112 169 F CA 0.660 58.658 58.000 -0.004 0.000 1.192 169 F CB 1.734 40.736 39.000 0.003 0.000 1.185 169 F HN 0.692 nan 8.300 nan 0.000 0.552 170 S N 0.464 116.278 115.700 0.191 0.000 2.603 170 S HA 0.082 4.552 4.470 -0.000 0.000 0.229 170 S C 0.228 174.894 174.600 0.110 0.000 0.972 170 S CA 0.297 58.563 58.200 0.110 0.000 0.935 170 S CB -0.438 62.811 63.200 0.081 0.000 0.769 170 S HN 0.422 nan 8.310 nan 0.000 0.536 171 K N 0.974 121.461 120.400 0.145 0.000 2.509 171 K HA 0.618 4.938 4.320 -0.000 0.000 0.266 171 K C -0.643 175.992 176.600 0.059 0.000 0.987 171 K CA -0.760 55.574 56.287 0.079 0.000 0.868 171 K CB 2.027 34.561 32.500 0.057 0.000 1.421 171 K HN 0.352 nan 8.250 nan 0.000 0.444 172 I N -2.373 118.209 120.570 0.020 0.000 2.730 172 I HA 0.555 4.725 4.170 -0.000 0.000 0.298 172 I C -0.679 175.427 176.117 -0.019 0.000 1.089 172 I CA -1.302 60.012 61.300 0.023 0.000 1.041 172 I CB 2.199 40.228 38.000 0.050 0.000 1.235 172 I HN 0.046 nan 8.210 nan 0.000 0.423 173 V N 5.593 125.514 119.914 0.011 0.000 2.313 173 V HA 0.526 4.646 4.120 -0.000 0.000 0.278 173 V C 0.246 176.429 176.094 0.148 0.000 1.017 173 V CA -0.470 61.835 62.300 0.008 0.000 0.823 173 V CB 1.043 32.852 31.823 -0.023 0.000 1.010 173 V HN 0.663 nan 8.190 nan 0.000 0.443 174 V N 1.861 121.807 119.914 0.053 0.000 3.113 174 V HA 0.855 4.974 4.120 -0.000 0.000 0.316 174 V C -0.604 175.421 176.094 -0.115 0.000 1.125 174 V CA -1.018 61.218 62.300 -0.107 0.000 1.026 174 V CB 2.277 34.048 31.823 -0.087 0.000 1.080 174 V HN 0.743 nan 8.190 nan 0.000 0.444 175 E N 0.733 120.706 120.200 -0.379 0.000 2.146 175 E HA 0.479 4.828 4.350 -0.000 0.000 0.282 175 E C -0.606 175.936 176.600 -0.097 0.000 0.989 175 E CA 0.028 56.303 56.400 -0.208 0.000 0.799 175 E CB 1.238 30.699 29.700 -0.398 0.000 1.088 175 E HN 0.828 nan 8.360 nan 0.000 0.397 176 E N 5.034 125.222 120.200 -0.020 0.000 3.117 176 E HA 0.240 4.589 4.350 -0.000 0.000 0.262 176 E C -0.389 176.216 176.600 0.008 0.000 1.202 176 E CA -0.305 56.086 56.400 -0.014 0.000 0.853 176 E CB 0.202 29.895 29.700 -0.011 0.000 1.426 176 E HN 0.672 nan 8.360 nan 0.000 0.387 177 N N -0.202 118.504 118.700 0.010 0.000 1.961 177 N HA -0.189 4.551 4.740 -0.000 0.000 0.215 177 N C 0.614 176.150 175.510 0.043 0.000 0.579 177 N CA 2.011 55.073 53.050 0.021 0.000 4.210 177 N CB -0.908 37.588 38.487 0.015 0.000 0.734 177 N HN 0.489 nan 8.380 nan 0.000 0.239 178 G N 0.906 109.735 108.800 0.049 0.000 3.013 178 G HA2 0.530 4.489 3.960 -0.000 0.000 0.278 178 G HA3 0.530 4.489 3.960 -0.000 0.000 0.278 178 G C -0.751 174.214 174.900 0.108 0.000 1.353 178 G CA -0.314 44.828 45.100 0.069 0.000 1.043 178 G HN 0.201 nan 8.290 nan 0.000 0.523 179 K N 0.555 121.023 120.400 0.113 0.000 2.349 179 K HA 0.348 4.668 4.320 -0.000 0.000 0.289 179 K C -1.037 175.589 176.600 0.045 0.000 1.064 179 K CA -0.034 56.340 56.287 0.144 0.000 0.947 179 K CB 0.638 33.167 32.500 0.048 0.000 1.007 179 K HN 0.101 nan 8.250 nan 0.000 0.478 180 V N 5.075 125.011 119.914 0.037 0.000 2.487 180 V HA 0.250 4.369 4.120 -0.000 0.000 0.298 180 V C -0.358 175.682 176.094 -0.090 0.000 1.028 180 V CA -1.017 61.266 62.300 -0.028 0.000 0.860 180 V CB 1.944 33.761 31.823 -0.010 0.000 0.991 180 V HN 0.464 nan 8.190 nan 0.000 0.427 181 V N 6.135 125.965 119.914 -0.140 0.000 2.318 181 V HA 0.483 4.603 4.120 -0.000 0.000 0.271 181 V C -0.006 176.042 176.094 -0.076 0.000 1.030 181 V CA -0.151 62.041 62.300 -0.180 0.000 0.844 181 V CB 1.436 33.100 31.823 -0.266 0.000 1.015 181 V HN 0.616 nan 8.190 nan 0.000 0.460 182 V N 5.635 125.520 119.914 -0.048 0.000 3.126 182 V HA 0.576 4.696 4.120 -0.000 0.000 0.314 182 V C 0.075 176.170 176.094 0.002 0.000 1.138 182 V CA -1.103 61.188 62.300 -0.015 0.000 1.034 182 V CB 2.561 34.378 31.823 -0.009 0.000 1.075 182 V HN 0.849 nan 8.190 nan 0.000 0.442 183 K N 1.860 122.268 120.400 0.012 0.000 2.380 183 K HA 0.171 4.490 4.320 -0.000 0.000 0.267 183 K C -0.789 175.827 176.600 0.026 0.000 0.990 183 K CA 0.199 56.499 56.287 0.023 0.000 0.946 183 K CB 0.224 32.736 32.500 0.020 0.000 0.937 183 K HN 0.711 nan 8.250 nan 0.000 0.491 184 D N 1.616 122.038 120.400 0.036 0.000 2.373 184 D HA 0.005 4.645 4.640 -0.000 0.000 0.227 184 D C 0.905 177.220 176.300 0.024 0.000 1.091 184 D CA -0.324 53.698 54.000 0.037 0.000 0.840 184 D CB 0.637 41.471 40.800 0.057 0.000 1.060 184 D HN 0.469 nan 8.370 nan 0.000 0.502 185 N N 4.466 123.178 118.700 0.019 0.000 2.021 185 N HA -0.137 4.602 4.740 -0.000 0.000 0.198 185 N C -0.988 174.524 175.510 0.004 0.000 1.041 185 N CA 1.266 54.323 53.050 0.011 0.000 0.862 185 N CB -0.629 37.865 38.487 0.012 0.000 1.048 185 N HN 0.476 nan 8.380 nan 0.000 0.427 186 P HA 0.055 nan 4.420 nan 0.000 0.255 186 P C 0.447 177.734 177.300 -0.021 0.000 1.357 186 P CA 0.071 63.162 63.100 -0.014 0.000 0.839 186 P CB 0.007 31.694 31.700 -0.023 0.000 1.356 187 K N 0.000 120.395 120.400 -0.008 0.000 2.780 187 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 187 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 187 K CB 0.000 32.505 32.500 0.009 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543