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 1emr_1_A DATA FIRST_RESID 23 DATA SEQUENCE LMNQIRSQLA QLNGSANALF ILYYTAQGEP FPNNLEKLcG PNVTDFPPFH DATA SEQUENCE ANGTEKAKLV ELYRIVVYLG TSLGNITRDQ KILNPSALSL HSKLNATADI DATA SEQUENCE LRGLLSNVLC RLCSKYHVGH VDVTYGPDTS GKDVFQKKKL GcQLLGKYKQ DATA SEQUENCE VISVLAQAF 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.875 176.870 0.009 0.000 1.165 23 L CA 0.000 54.846 54.840 0.010 0.000 0.813 23 L CB 0.000 42.066 42.059 0.011 0.000 0.961 24 M N 0.415 120.026 119.600 0.019 0.000 2.629 24 M HA -0.028 4.448 4.480 -0.006 0.000 0.257 24 M C 0.991 177.309 176.300 0.029 0.000 1.071 24 M CA 1.137 56.451 55.300 0.024 0.000 1.077 24 M CB -1.307 31.326 32.600 0.055 0.000 1.423 24 M HN 0.358 nan 8.290 nan 0.000 0.508 25 N N -0.596 118.119 118.700 0.025 0.000 2.388 25 N HA -0.046 4.691 4.740 -0.006 0.000 0.176 25 N C 1.554 177.076 175.510 0.020 0.000 1.062 25 N CA 0.314 53.382 53.050 0.029 0.000 0.895 25 N CB 0.085 38.589 38.487 0.027 0.000 1.018 25 N HN 0.430 nan 8.380 nan 0.000 0.456 26 Q N 0.664 120.470 119.800 0.010 0.000 2.083 26 Q HA -0.086 4.250 4.340 -0.006 0.000 0.198 26 Q C 1.976 177.975 176.000 -0.001 0.000 0.969 26 Q CA 1.267 57.074 55.803 0.006 0.000 0.838 26 Q CB -0.028 28.711 28.738 0.003 0.000 0.900 26 Q HN 0.479 nan 8.270 nan 0.000 0.436 27 I N -0.468 120.090 120.570 -0.020 0.000 2.315 27 I HA -0.187 3.979 4.170 -0.006 0.000 0.248 27 I C 2.345 178.450 176.117 -0.019 0.000 1.117 27 I CA 1.246 62.518 61.300 -0.047 0.000 1.404 27 I CB -0.392 37.535 38.000 -0.123 0.000 1.071 27 I HN 0.079 nan 8.210 nan 0.000 0.419 28 R N 0.759 121.265 120.500 0.010 0.000 2.170 28 R HA -0.166 4.170 4.340 -0.006 0.000 0.242 28 R C 2.247 178.575 176.300 0.047 0.000 1.145 28 R CA 1.723 57.860 56.100 0.061 0.000 0.984 28 R CB -0.868 29.478 30.300 0.076 0.000 0.869 28 R HN 0.615 nan 8.270 nan 0.000 0.455 29 S N -0.188 115.530 115.700 0.029 0.000 2.404 29 S HA -0.028 4.439 4.470 -0.006 0.000 0.223 29 S C 1.762 176.377 174.600 0.024 0.000 1.040 29 S CA 0.448 58.664 58.200 0.027 0.000 0.957 29 S CB 0.138 63.351 63.200 0.021 0.000 0.826 29 S HN 0.413 nan 8.310 nan 0.000 0.491 30 Q N 0.792 120.602 119.800 0.017 0.000 2.050 30 Q HA -0.034 4.303 4.340 -0.006 0.000 0.202 30 Q C 2.186 178.204 176.000 0.029 0.000 0.980 30 Q CA 1.225 57.039 55.803 0.020 0.000 0.840 30 Q CB -0.373 28.370 28.738 0.009 0.000 0.898 30 Q HN 0.429 nan 8.270 nan 0.000 0.424 31 L N 0.486 121.724 121.223 0.025 0.000 2.089 31 L HA -0.276 4.060 4.340 -0.006 0.000 0.213 31 L C 2.410 179.302 176.870 0.037 0.000 1.079 31 L CA 1.450 56.312 54.840 0.038 0.000 0.758 31 L CB -1.013 41.086 42.059 0.067 0.000 0.891 31 L HN 0.281 nan 8.230 nan 0.000 0.433 32 A N -0.642 122.201 122.820 0.038 0.000 1.829 32 A HA -0.269 4.047 4.320 -0.006 0.000 0.216 32 A C 2.136 179.738 177.584 0.030 0.000 1.207 32 A CA 1.622 53.678 52.037 0.032 0.000 0.622 32 A CB -0.786 18.233 19.000 0.032 0.000 0.846 32 A HN 0.406 nan 8.150 nan 0.000 0.447 33 Q N -1.261 118.559 119.800 0.033 0.000 2.012 33 Q HA -0.260 4.076 4.340 -0.006 0.000 0.211 33 Q C 2.083 178.114 176.000 0.052 0.000 1.009 33 Q CA 1.883 57.709 55.803 0.038 0.000 0.866 33 Q CB -0.526 28.235 28.738 0.037 0.000 0.945 33 Q HN 0.481 nan 8.270 nan 0.000 0.414 34 L N 1.761 123.024 121.223 0.067 0.000 2.026 34 L HA -0.351 3.985 4.340 -0.006 0.000 0.231 34 L C 2.138 179.060 176.870 0.087 0.000 1.095 34 L CA 2.076 56.985 54.840 0.114 0.000 0.810 34 L CB -1.614 40.517 42.059 0.120 0.000 0.909 34 L HN 0.448 nan 8.230 nan 0.000 0.444 35 N N -0.572 118.138 118.700 0.016 0.000 2.094 35 N HA -0.180 4.556 4.740 -0.006 0.000 0.191 35 N C 1.754 177.270 175.510 0.010 0.000 1.023 35 N CA 1.541 54.575 53.050 -0.027 0.000 0.857 35 N CB -0.139 38.328 38.487 -0.033 0.000 1.013 35 N HN 0.497 nan 8.380 nan 0.000 0.426 36 G N -0.354 108.462 108.800 0.027 0.000 2.450 36 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.220 36 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.220 36 G C 1.461 176.389 174.900 0.047 0.000 1.130 36 G CA 1.333 46.452 45.100 0.031 0.000 0.760 36 G HN 0.557 nan 8.290 nan 0.000 0.557 37 S N -0.829 114.914 115.700 0.071 0.000 2.559 37 S HA 0.612 5.078 4.470 -0.006 0.000 0.226 37 S C 2.131 176.820 174.600 0.148 0.000 1.000 37 S CA 0.886 59.141 58.200 0.091 0.000 0.948 37 S CB 0.559 63.809 63.200 0.082 0.000 0.870 37 S HN 0.454 nan 8.310 nan 0.000 0.497 38 A N 4.238 127.165 122.820 0.177 0.000 1.834 38 A HA -0.177 4.140 4.320 -0.006 0.000 0.216 38 A C 2.193 179.924 177.584 0.246 0.000 1.203 38 A CA 1.757 53.988 52.037 0.323 0.000 0.621 38 A CB -1.359 17.673 19.000 0.054 0.000 0.841 38 A HN 0.700 nan 8.150 nan 0.000 0.446 39 N N 0.655 119.427 118.700 0.120 0.000 2.060 39 N HA -0.232 4.504 4.740 -0.006 0.000 0.195 39 N C 1.930 177.559 175.510 0.199 0.000 1.028 39 N CA 2.218 55.341 53.050 0.122 0.000 0.861 39 N CB -0.357 38.159 38.487 0.048 0.000 1.029 39 N HN 0.381 nan 8.380 nan 0.000 0.428 40 A N 1.933 124.834 122.820 0.135 0.000 1.892 40 A HA -0.165 4.151 4.320 -0.006 0.000 0.218 40 A C 2.453 180.100 177.584 0.105 0.000 1.188 40 A CA 1.626 53.725 52.037 0.102 0.000 0.631 40 A CB -0.989 18.051 19.000 0.066 0.000 0.822 40 A HN 0.533 nan 8.150 nan 0.000 0.447 41 L N -1.891 119.413 121.223 0.136 0.000 2.083 41 L HA -0.097 4.239 4.340 -0.006 0.000 0.209 41 L C 2.311 179.270 176.870 0.148 0.000 1.083 41 L CA 2.278 57.182 54.840 0.107 0.000 0.752 41 L CB -0.387 41.732 42.059 0.101 0.000 0.899 41 L HN 0.389 nan 8.230 nan 0.000 0.433 42 F N 0.626 120.626 119.950 0.083 0.000 2.126 42 F HA -0.259 4.264 4.527 -0.006 0.000 0.299 42 F C 2.075 177.944 175.800 0.115 0.000 1.096 42 F CA 2.045 60.123 58.000 0.130 0.000 1.255 42 F CB -0.196 38.907 39.000 0.172 0.000 0.997 42 F HN 0.041 nan 8.300 nan 0.000 0.479 43 I N -0.027 120.592 120.570 0.083 0.000 2.226 43 I HA -0.304 3.863 4.170 -0.006 0.000 0.245 43 I C 2.357 178.080 176.117 -0.656 0.000 1.100 43 I CA 0.725 61.687 61.300 -0.564 0.000 1.374 43 I CB -0.516 37.327 38.000 -0.261 0.000 1.057 43 I HN 0.221 nan 8.210 nan 0.000 0.413 44 L N -0.217 120.842 121.223 -0.274 0.000 2.042 44 L HA -0.283 4.053 4.340 -0.006 0.000 0.210 44 L C 2.608 179.342 176.870 -0.227 0.000 1.076 44 L CA 2.143 56.848 54.840 -0.226 0.000 0.749 44 L CB -1.222 40.767 42.059 -0.116 0.000 0.893 44 L HN 0.314 nan 8.230 nan 0.000 0.432 45 Y N 1.024 121.146 120.300 -0.297 0.000 2.092 45 Y HA -0.343 4.203 4.550 -0.006 0.000 0.282 45 Y C 2.890 178.612 175.900 -0.296 0.000 1.126 45 Y CA 2.060 59.992 58.100 -0.279 0.000 1.111 45 Y CB -0.809 37.511 38.460 -0.233 0.000 0.987 45 Y HN 0.286 nan 8.280 nan 0.000 0.489 46 Y N -1.065 119.156 120.300 -0.131 0.000 2.465 46 Y HA -0.082 4.464 4.550 -0.006 0.000 0.289 46 Y C 2.007 177.792 175.900 -0.191 0.000 1.150 46 Y CA 1.408 59.394 58.100 -0.189 0.000 1.293 46 Y CB -1.602 36.744 38.460 -0.189 0.000 0.977 46 Y HN 0.038 nan 8.280 nan 0.000 0.556 47 T N 0.475 114.857 114.554 -0.286 0.000 2.851 47 T HA 0.050 4.397 4.350 -0.006 0.000 0.262 47 T C 2.185 176.769 174.700 -0.194 0.000 1.043 47 T CA 1.326 63.298 62.100 -0.214 0.000 1.140 47 T CB -0.502 68.167 68.868 -0.332 0.000 0.872 47 T HN 0.559 nan 8.240 nan 0.000 0.446 48 A N 1.335 123.976 122.820 -0.298 0.000 2.015 48 A HA -0.091 4.225 4.320 -0.006 0.000 0.219 48 A C 2.272 179.645 177.584 -0.353 0.000 1.163 48 A CA 1.016 52.862 52.037 -0.317 0.000 0.646 48 A CB -0.374 18.386 19.000 -0.401 0.000 0.806 48 A HN 0.335 nan 8.150 nan 0.000 0.448 49 Q N -0.484 119.024 119.800 -0.487 0.000 2.124 49 Q HA 0.122 4.458 4.340 -0.006 0.000 0.202 49 Q C 1.507 177.369 176.000 -0.230 0.000 0.977 49 Q CA 0.924 56.391 55.803 -0.560 0.000 0.850 49 Q CB -1.225 26.836 28.738 -1.129 0.000 0.901 49 Q HN 0.905 nan 8.270 nan 0.000 0.429 50 G N 1.076 109.819 108.800 -0.095 0.000 2.598 50 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.244 50 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.244 50 G C -0.499 174.486 174.900 0.143 0.000 1.302 50 G CA -0.106 45.007 45.100 0.022 0.000 0.903 50 G HN 0.261 nan 8.290 nan 0.000 0.575 51 E N 1.789 122.070 120.200 0.134 0.000 2.502 51 E HA 0.152 4.498 4.350 -0.006 0.000 0.261 51 E C -1.421 175.369 176.600 0.316 0.000 0.974 51 E CA 0.137 56.644 56.400 0.179 0.000 0.936 51 E CB 0.871 30.639 29.700 0.115 0.000 0.926 51 E HN 0.288 nan 8.360 nan 0.000 0.459 52 P HA 0.152 nan 4.420 nan 0.000 0.289 52 P C 0.445 177.831 177.300 0.143 0.000 1.599 52 P CA -0.079 63.134 63.100 0.189 0.000 1.239 52 P CB 0.059 31.821 31.700 0.104 0.000 1.581 53 F N 1.743 121.733 119.950 0.066 0.000 2.126 53 F HA -0.069 4.454 4.527 -0.006 0.000 0.299 53 F C -0.388 175.392 175.800 -0.033 0.000 1.096 53 F CA 1.476 59.485 58.000 0.016 0.000 1.255 53 F CB -2.026 36.980 39.000 0.011 0.000 0.997 53 F HN 0.081 nan 8.300 nan 0.000 0.479 54 P HA -0.094 nan 4.420 nan 0.000 0.221 54 P C 0.464 177.782 177.300 0.030 0.000 1.150 54 P CA 1.390 64.553 63.100 0.105 0.000 0.800 54 P CB -0.023 31.783 31.700 0.176 0.000 0.787 55 N N -1.341 117.381 118.700 0.037 0.000 2.280 55 N HA 0.030 4.766 4.740 -0.006 0.000 0.192 55 N C 0.398 175.898 175.510 -0.016 0.000 1.109 55 N CA 0.365 53.423 53.050 0.012 0.000 0.855 55 N CB 0.028 38.529 38.487 0.023 0.000 0.974 55 N HN 0.090 nan 8.380 nan 0.000 0.482 56 N N 0.575 119.251 118.700 -0.041 0.000 2.588 56 N HA 0.227 4.963 4.740 -0.006 0.000 0.298 56 N C 0.906 176.352 175.510 -0.107 0.000 1.718 56 N CA -0.075 52.932 53.050 -0.070 0.000 0.888 56 N CB 0.777 39.216 38.487 -0.080 0.000 1.389 56 N HN 0.040 nan 8.380 nan 0.000 0.491 57 L N 1.057 122.218 121.223 -0.103 0.000 1.961 57 L HA -0.130 4.206 4.340 -0.006 0.000 0.210 57 L C 2.531 179.376 176.870 -0.042 0.000 1.072 57 L CA 1.524 56.295 54.840 -0.115 0.000 0.749 57 L CB -0.183 41.742 42.059 -0.222 0.000 0.889 57 L HN 0.314 nan 8.230 nan 0.000 0.432 58 E N 0.040 120.222 120.200 -0.029 0.000 2.393 58 E HA -0.294 4.053 4.350 -0.006 0.000 0.201 58 E C 1.687 178.279 176.600 -0.012 0.000 1.025 58 E CA 1.383 57.779 56.400 -0.007 0.000 0.856 58 E CB -0.013 29.680 29.700 -0.011 0.000 0.771 58 E HN 0.262 nan 8.360 nan 0.000 0.526 59 K N -0.137 120.243 120.400 -0.033 0.000 2.335 59 K HA 0.193 4.509 4.320 -0.006 0.000 0.195 59 K C 1.614 178.188 176.600 -0.043 0.000 1.058 59 K CA 0.458 56.725 56.287 -0.033 0.000 0.988 59 K CB 0.367 32.842 32.500 -0.041 0.000 0.880 59 K HN 0.220 nan 8.250 nan 0.000 0.513 60 L N -1.805 119.367 121.223 -0.085 0.000 2.817 60 L HA 0.281 4.617 4.340 -0.006 0.000 0.248 60 L C 0.550 177.423 176.870 0.005 0.000 1.133 60 L CA -0.087 54.687 54.840 -0.111 0.000 0.935 60 L CB 0.779 42.601 42.059 -0.395 0.000 1.266 60 L HN -0.104 nan 8.230 nan 0.000 0.535 61 c N 0.965 119.605 118.600 0.067 0.000 2.976 61 c HA 0.568 5.134 4.570 -0.006 0.000 0.274 61 c C 1.397 175.604 174.090 0.194 0.000 1.487 61 c CA -1.027 55.418 56.329 0.193 0.000 1.789 61 c CB -0.769 41.903 42.510 0.270 0.000 2.771 61 c HN 0.456 nan 8.230 nan 0.000 0.551 62 G N 2.760 111.614 108.800 0.090 0.000 2.406 62 G HA2 0.412 4.369 3.960 -0.006 0.000 0.251 62 G HA3 0.412 4.369 3.960 -0.006 0.000 0.251 62 G C -2.475 172.442 174.900 0.028 0.000 1.271 62 G CA -0.478 44.650 45.100 0.047 0.000 0.859 62 G HN 0.215 nan 8.290 nan 0.000 0.540 63 P HA -0.013 nan 4.420 nan 0.000 0.250 63 P C -0.105 177.168 177.300 -0.045 0.000 1.161 63 P CA 0.371 63.438 63.100 -0.055 0.000 0.863 63 P CB 0.522 32.156 31.700 -0.110 0.000 0.827 64 N N 2.198 120.886 118.700 -0.019 0.000 2.116 64 N HA -0.000 4.736 4.740 -0.006 0.000 0.230 64 N C -0.667 174.858 175.510 0.025 0.000 1.326 64 N CA -0.064 52.986 53.050 -0.001 0.000 0.867 64 N CB 0.503 39.002 38.487 0.020 0.000 1.174 64 N HN -0.091 nan 8.380 nan 0.000 0.506 65 V N 2.537 122.471 119.914 0.033 0.000 2.613 65 V HA -0.137 3.980 4.120 -0.006 0.000 0.289 65 V C 1.461 177.628 176.094 0.122 0.000 0.985 65 V CA 0.853 63.230 62.300 0.129 0.000 1.181 65 V CB -0.922 31.042 31.823 0.236 0.000 0.883 65 V HN 0.367 nan 8.190 nan 0.000 0.465 66 T N 3.883 118.505 114.554 0.114 0.000 2.327 66 T HA -0.203 4.143 4.350 -0.006 0.000 0.228 66 T C 0.848 175.595 174.700 0.078 0.000 1.459 66 T CA 1.515 63.666 62.100 0.085 0.000 1.258 66 T CB -0.242 68.675 68.868 0.082 0.000 0.865 66 T HN 0.743 nan 8.240 nan 0.000 0.390 67 D N 1.566 122.009 120.400 0.072 0.000 2.801 67 D HA 0.240 4.876 4.640 -0.006 0.000 0.232 67 D C -0.800 175.409 176.300 -0.151 0.000 1.128 67 D CA -0.055 53.946 54.000 0.002 0.000 1.003 67 D CB -1.022 39.789 40.800 0.020 0.000 1.110 67 D HN 0.266 nan 8.370 nan 0.000 0.477 68 F N 2.358 122.128 119.950 -0.301 0.000 2.420 68 F HA 0.283 4.806 4.527 -0.007 0.000 0.352 68 F C -1.777 173.757 175.800 -0.443 0.000 1.108 68 F CA -2.391 55.261 58.000 -0.580 0.000 1.162 68 F CB 0.741 39.575 39.000 -0.276 0.000 1.118 68 F HN -0.048 nan 8.300 nan 0.000 0.510 69 P HA -0.069 nan 4.420 nan 0.000 0.257 69 P C -2.560 174.645 177.300 -0.158 0.000 1.144 69 P CA -0.577 62.198 63.100 -0.542 0.000 0.761 69 P CB -0.497 30.821 31.700 -0.637 0.000 0.734 70 P HA 0.267 nan 4.420 nan 0.000 0.272 70 P C -0.962 176.344 177.300 0.009 0.000 1.230 70 P CA 0.085 63.162 63.100 -0.037 0.000 0.788 70 P CB 0.448 32.096 31.700 -0.087 0.000 0.949 71 F N 1.010 120.758 119.950 -0.336 0.000 2.651 71 F HA 0.311 4.833 4.527 -0.008 0.000 0.329 71 F C -0.943 174.629 175.800 -0.380 0.000 1.186 71 F CA -0.516 57.304 58.000 -0.300 0.000 1.046 71 F CB 1.176 40.133 39.000 -0.071 0.000 1.296 71 F HN 0.310 nan 8.300 nan 0.000 0.497 72 H N 4.633 123.267 119.070 -0.726 0.000 2.472 72 H HA 0.638 5.190 4.556 -0.007 0.000 0.338 72 H C 0.229 175.015 175.328 -0.904 0.000 1.133 72 H CA -0.022 55.675 56.048 -0.585 0.000 1.216 72 H CB 1.973 31.539 29.762 -0.326 0.000 1.497 72 H HN 0.734 nan 8.280 nan 0.000 0.500 73 A N 2.833 125.403 122.820 -0.416 0.000 1.943 73 A HA -0.078 4.239 4.320 -0.006 0.000 0.213 73 A C 0.893 178.330 177.584 -0.245 0.000 1.181 73 A CA 0.453 52.270 52.037 -0.366 0.000 0.653 73 A CB -0.305 18.588 19.000 -0.177 0.000 0.833 73 A HN 0.600 nan 8.150 nan 0.000 0.451 74 N N 0.672 119.274 118.700 -0.163 0.000 3.124 74 N HA 0.450 5.187 4.740 -0.006 0.000 0.284 74 N C -0.204 175.240 175.510 -0.110 0.000 1.209 74 N CA 0.543 53.524 53.050 -0.116 0.000 1.149 74 N CB 0.609 39.044 38.487 -0.086 0.000 1.434 74 N HN 0.439 nan 8.380 nan 0.000 0.529 75 G N -0.699 108.035 108.800 -0.110 0.000 2.563 75 G HA2 0.385 4.341 3.960 -0.006 0.000 0.302 75 G HA3 0.385 4.341 3.960 -0.006 0.000 0.302 75 G C -0.368 174.519 174.900 -0.021 0.000 1.301 75 G CA -0.797 44.261 45.100 -0.072 0.000 0.965 75 G HN 0.224 nan 8.290 nan 0.000 0.480 76 T N -1.100 113.457 114.554 0.004 0.000 2.905 76 T HA 0.015 4.362 4.350 -0.006 0.000 0.299 76 T C 1.191 175.942 174.700 0.084 0.000 1.024 76 T CA 0.592 62.721 62.100 0.048 0.000 1.151 76 T CB 1.282 70.184 68.868 0.055 0.000 0.987 76 T HN 0.728 nan 8.240 nan 0.000 0.535 77 E N 1.878 122.162 120.200 0.140 0.000 2.197 77 E HA -0.377 3.969 4.350 -0.006 0.000 0.205 77 E C 1.916 178.616 176.600 0.166 0.000 1.029 77 E CA 2.169 58.700 56.400 0.219 0.000 0.828 77 E CB -0.126 29.745 29.700 0.285 0.000 0.737 77 E HN 0.868 nan 8.360 nan 0.000 0.464 78 K N 0.237 120.660 120.400 0.038 0.000 2.009 78 K HA -0.155 4.161 4.320 -0.006 0.000 0.210 78 K C 1.992 178.497 176.600 -0.159 0.000 1.049 78 K CA 1.699 57.756 56.287 -0.384 0.000 0.929 78 K CB -0.408 31.763 32.500 -0.549 0.000 0.714 78 K HN 0.157 nan 8.250 nan 0.000 0.440 79 A N 1.112 123.909 122.820 -0.037 0.000 1.902 79 A HA -0.173 4.144 4.320 -0.006 0.000 0.217 79 A C 1.894 179.552 177.584 0.123 0.000 1.181 79 A CA 1.885 53.935 52.037 0.021 0.000 0.623 79 A CB -0.500 18.514 19.000 0.023 0.000 0.818 79 A HN 0.417 nan 8.150 nan 0.000 0.443 80 K N -0.360 120.153 120.400 0.189 0.000 2.360 80 K HA 0.008 4.324 4.320 -0.006 0.000 0.201 80 K C 1.476 178.416 176.600 0.566 0.000 1.046 80 K CA 0.695 57.235 56.287 0.421 0.000 0.945 80 K CB -0.183 32.542 32.500 0.376 0.000 0.750 80 K HN 0.414 nan 8.250 nan 0.000 0.464 81 L N -0.101 121.293 121.223 0.285 0.000 2.249 81 L HA -0.053 4.283 4.340 -0.006 0.000 0.207 81 L C 2.187 179.128 176.870 0.119 0.000 1.090 81 L CA 0.643 55.568 54.840 0.142 0.000 0.802 81 L CB -0.319 41.739 42.059 -0.001 0.000 0.947 81 L HN -0.013 nan 8.230 nan 0.000 0.453 82 V N 0.567 120.533 119.914 0.086 0.000 2.343 82 V HA -0.259 3.857 4.120 -0.006 0.000 0.247 82 V C 2.466 178.651 176.094 0.152 0.000 1.051 82 V CA 1.734 64.074 62.300 0.067 0.000 1.036 82 V CB -0.209 31.629 31.823 0.025 0.000 0.654 82 V HN 0.484 nan 8.190 nan 0.000 0.451 83 E N -0.341 119.990 120.200 0.219 0.000 2.028 83 E HA -0.231 4.115 4.350 -0.006 0.000 0.191 83 E C 2.189 178.875 176.600 0.144 0.000 0.988 83 E CA 1.329 57.876 56.400 0.245 0.000 0.799 83 E CB -0.400 29.610 29.700 0.517 0.000 0.755 83 E HN 0.421 nan 8.360 nan 0.000 0.447 84 L N 1.070 122.392 121.223 0.164 0.000 2.021 84 L HA -0.259 4.077 4.340 -0.006 0.000 0.215 84 L C 2.342 179.212 176.870 -0.001 0.000 1.074 84 L CA 1.828 56.664 54.840 -0.007 0.000 0.760 84 L CB -0.884 41.194 42.059 0.032 0.000 0.889 84 L HN 0.147 nan 8.230 nan 0.000 0.433 85 Y N 1.154 121.425 120.300 -0.048 0.000 2.114 85 Y HA -0.267 4.280 4.550 -0.006 0.000 0.284 85 Y C 2.637 178.493 175.900 -0.074 0.000 1.143 85 Y CA 2.432 60.496 58.100 -0.061 0.000 1.135 85 Y CB -0.267 38.158 38.460 -0.058 0.000 0.980 85 Y HN 0.292 nan 8.280 nan 0.000 0.499 86 R N -0.063 120.480 120.500 0.072 0.000 2.241 86 R HA -0.116 4.221 4.340 -0.006 0.000 0.224 86 R C 1.967 178.157 176.300 -0.182 0.000 1.101 86 R CA 1.746 57.804 56.100 -0.070 0.000 0.995 86 R CB -0.926 29.368 30.300 -0.011 0.000 0.870 86 R HN 0.444 nan 8.270 nan 0.000 0.463 87 I N 0.674 121.132 120.570 -0.186 0.000 2.339 87 I HA -0.154 4.012 4.170 -0.006 0.000 0.245 87 I C 2.379 178.398 176.117 -0.163 0.000 1.096 87 I CA 0.542 61.682 61.300 -0.267 0.000 1.408 87 I CB -0.143 37.716 38.000 -0.235 0.000 1.092 87 I HN -0.123 nan 8.210 nan 0.000 0.423 88 V N 0.451 120.273 119.914 -0.153 0.000 2.568 88 V HA -0.225 3.892 4.120 -0.006 0.000 0.253 88 V C 2.325 178.317 176.094 -0.169 0.000 1.072 88 V CA 1.890 64.116 62.300 -0.124 0.000 1.084 88 V CB 0.091 31.828 31.823 -0.143 0.000 0.676 88 V HN 0.412 nan 8.190 nan 0.000 0.469 89 V N -1.147 118.603 119.914 -0.273 0.000 2.535 89 V HA -0.171 3.945 4.120 -0.006 0.000 0.246 89 V C 2.048 178.102 176.094 -0.066 0.000 1.045 89 V CA 1.868 64.035 62.300 -0.221 0.000 1.058 89 V CB -0.446 31.147 31.823 -0.383 0.000 0.689 89 V HN 0.687 nan 8.190 nan 0.000 0.461 90 Y N -0.303 119.870 120.300 -0.211 0.000 2.497 90 Y HA -0.019 4.527 4.550 -0.007 0.000 0.292 90 Y C 1.900 177.732 175.900 -0.113 0.000 1.137 90 Y CA 1.571 59.571 58.100 -0.167 0.000 1.285 90 Y CB 0.163 38.434 38.460 -0.315 0.000 0.991 90 Y HN 0.333 nan 8.280 nan 0.000 0.556 91 L N -0.331 120.908 121.223 0.027 0.000 2.071 91 L HA 0.191 4.528 4.340 -0.006 0.000 0.201 91 L C 2.567 179.403 176.870 -0.057 0.000 1.076 91 L CA 2.019 56.893 54.840 0.057 0.000 0.755 91 L CB -1.457 40.681 42.059 0.131 0.000 0.915 91 L HN 0.266 nan 8.230 nan 0.000 0.445 92 G N -1.829 106.934 108.800 -0.062 0.000 2.440 92 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.218 92 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.218 92 G C 1.541 176.385 174.900 -0.093 0.000 1.154 92 G CA 1.400 46.454 45.100 -0.076 0.000 0.767 92 G HN 0.383 nan 8.290 nan 0.000 0.552 93 T N 0.807 115.304 114.554 -0.095 0.000 2.708 93 T HA -0.104 4.242 4.350 -0.006 0.000 0.266 93 T C 2.837 177.437 174.700 -0.167 0.000 1.037 93 T CA 1.656 63.687 62.100 -0.116 0.000 1.146 93 T CB -0.301 68.532 68.868 -0.058 0.000 0.865 93 T HN 0.266 nan 8.240 nan 0.000 0.435 94 S N 0.817 116.369 115.700 -0.247 0.000 2.399 94 S HA -0.035 4.431 4.470 -0.006 0.000 0.231 94 S C 1.822 176.338 174.600 -0.140 0.000 1.022 94 S CA 0.684 58.740 58.200 -0.240 0.000 0.983 94 S CB -0.298 62.718 63.200 -0.306 0.000 0.803 94 S HN 0.181 nan 8.310 nan 0.000 0.480 95 L N 1.325 122.472 121.223 -0.125 0.000 2.023 95 L HA 0.085 4.421 4.340 -0.006 0.000 0.205 95 L C 2.697 179.518 176.870 -0.081 0.000 1.073 95 L CA 1.785 56.560 54.840 -0.109 0.000 0.745 95 L CB -1.669 40.317 42.059 -0.122 0.000 0.900 95 L HN 0.346 nan 8.230 nan 0.000 0.435 96 G N -0.348 108.402 108.800 -0.083 0.000 2.547 96 G HA2 -0.380 3.576 3.960 -0.006 0.000 0.221 96 G HA3 -0.380 3.576 3.960 -0.006 0.000 0.221 96 G C 1.597 176.461 174.900 -0.059 0.000 1.140 96 G CA 1.191 46.249 45.100 -0.069 0.000 0.760 96 G HN 0.377 nan 8.290 nan 0.000 0.583 97 N N 0.617 119.276 118.700 -0.068 0.000 2.104 97 N HA -0.064 4.673 4.740 -0.006 0.000 0.190 97 N C 2.305 177.801 175.510 -0.023 0.000 1.024 97 N CA 1.041 54.061 53.050 -0.051 0.000 0.853 97 N CB -0.271 38.180 38.487 -0.060 0.000 1.008 97 N HN 0.387 nan 8.380 nan 0.000 0.424 98 I N 0.582 121.139 120.570 -0.023 0.000 2.286 98 I HA -0.216 3.950 4.170 -0.006 0.000 0.248 98 I C 1.755 177.903 176.117 0.053 0.000 1.115 98 I CA 1.098 62.412 61.300 0.024 0.000 1.392 98 I CB -0.762 37.233 38.000 -0.008 0.000 1.065 98 I HN 0.111 nan 8.210 nan 0.000 0.418 99 T N 0.653 115.220 114.554 0.021 0.000 2.812 99 T HA -0.050 4.296 4.350 -0.006 0.000 0.264 99 T C 1.967 176.671 174.700 0.007 0.000 1.042 99 T CA 0.791 62.910 62.100 0.033 0.000 1.140 99 T CB -0.126 68.745 68.868 0.005 0.000 0.870 99 T HN 0.216 nan 8.240 nan 0.000 0.445 100 R N 1.799 122.290 120.500 -0.015 0.000 2.152 100 R HA 0.020 4.356 4.340 -0.006 0.000 0.232 100 R C 1.633 177.924 176.300 -0.015 0.000 1.117 100 R CA 0.849 56.933 56.100 -0.028 0.000 0.981 100 R CB -0.670 29.610 30.300 -0.033 0.000 0.870 100 R HN 0.446 nan 8.270 nan 0.000 0.451 101 D N 0.336 120.739 120.400 0.005 0.000 2.183 101 D HA -0.051 4.585 4.640 -0.006 0.000 0.205 101 D C 1.838 178.150 176.300 0.020 0.000 0.962 101 D CA 0.639 54.646 54.000 0.012 0.000 0.849 101 D CB 0.235 41.049 40.800 0.025 0.000 0.978 101 D HN 0.086 nan 8.370 nan 0.000 0.488 102 Q N 0.796 120.628 119.800 0.055 0.000 2.230 102 Q HA -0.037 4.299 4.340 -0.006 0.000 0.202 102 Q C 1.947 178.062 176.000 0.191 0.000 0.963 102 Q CA 0.669 56.530 55.803 0.096 0.000 0.866 102 Q CB -0.080 28.739 28.738 0.135 0.000 0.931 102 Q HN 0.337 nan 8.270 nan 0.000 0.452 103 K N 0.287 120.708 120.400 0.035 0.000 2.063 103 K HA -0.088 4.229 4.320 -0.006 0.000 0.208 103 K C 1.993 178.564 176.600 -0.048 0.000 1.048 103 K CA 1.037 57.239 56.287 -0.141 0.000 0.928 103 K CB 0.000 32.382 32.500 -0.197 0.000 0.713 103 K HN 0.118 nan 8.250 nan 0.000 0.442 104 I N 0.953 121.509 120.570 -0.022 0.000 2.400 104 I HA -0.139 4.028 4.170 -0.006 0.000 0.248 104 I C 2.187 178.300 176.117 -0.006 0.000 1.109 104 I CA 1.134 62.424 61.300 -0.017 0.000 1.425 104 I CB -0.919 37.071 38.000 -0.016 0.000 1.094 104 I HN 0.138 nan 8.210 nan 0.000 0.425 105 L N 0.789 122.009 121.223 -0.005 0.000 1.961 105 L HA -0.122 4.214 4.340 -0.006 0.000 0.209 105 L C 0.448 177.299 176.870 -0.032 0.000 1.075 105 L CA 1.349 56.173 54.840 -0.027 0.000 0.749 105 L CB -0.604 41.419 42.059 -0.060 0.000 0.890 105 L HN 0.296 nan 8.230 nan 0.000 0.433 106 N N 0.440 119.125 118.700 -0.026 0.000 2.936 106 N HA 0.180 4.916 4.740 -0.006 0.000 0.243 106 N C -2.100 173.464 175.510 0.091 0.000 1.149 106 N CA -1.200 51.826 53.050 -0.040 0.000 0.914 106 N CB 1.003 39.391 38.487 -0.164 0.000 1.179 106 N HN 0.056 nan 8.380 nan 0.000 0.502 107 P HA -0.085 nan 4.420 nan 0.000 0.228 107 P C 1.421 178.812 177.300 0.151 0.000 1.151 107 P CA 0.968 64.148 63.100 0.133 0.000 0.770 107 P CB 0.506 32.223 31.700 0.028 0.000 0.786 108 S N -0.244 115.495 115.700 0.066 0.000 2.441 108 S HA 0.125 4.591 4.470 -0.006 0.000 0.224 108 S C 1.289 175.870 174.600 -0.031 0.000 1.043 108 S CA 0.208 58.419 58.200 0.019 0.000 0.948 108 S CB -0.933 62.255 63.200 -0.020 0.000 0.810 108 S HN 0.079 nan 8.310 nan 0.000 0.504 109 A N 1.878 124.605 122.820 -0.156 0.000 2.569 109 A HA 0.301 4.617 4.320 -0.006 0.000 0.288 109 A C 0.915 178.254 177.584 -0.407 0.000 1.326 109 A CA 0.127 51.971 52.037 -0.321 0.000 0.978 109 A CB -0.742 17.974 19.000 -0.474 0.000 1.054 109 A HN 0.656 nan 8.150 nan 0.000 0.558 110 L N 1.751 122.892 121.223 -0.138 0.000 2.286 110 L HA -0.028 4.308 4.340 -0.006 0.000 0.203 110 L C 2.542 179.382 176.870 -0.051 0.000 1.068 110 L CA 0.996 55.825 54.840 -0.017 0.000 0.811 110 L CB -0.200 41.878 42.059 0.032 0.000 0.989 110 L HN 0.618 nan 8.230 nan 0.000 0.467 111 S N 0.390 116.045 115.700 -0.076 0.000 2.420 111 S HA -0.184 4.282 4.470 -0.006 0.000 0.237 111 S C 1.711 176.266 174.600 -0.075 0.000 1.023 111 S CA 1.448 59.611 58.200 -0.061 0.000 0.991 111 S CB -0.231 62.928 63.200 -0.068 0.000 0.792 111 S HN 0.268 nan 8.310 nan 0.000 0.488 112 L N 0.912 122.049 121.223 -0.144 0.000 2.145 112 L HA 0.162 4.498 4.340 -0.006 0.000 0.201 112 L C 1.806 178.620 176.870 -0.094 0.000 1.075 112 L CA 1.725 56.474 54.840 -0.152 0.000 0.773 112 L CB -0.897 41.006 42.059 -0.260 0.000 0.936 112 L HN 0.236 nan 8.230 nan 0.000 0.451 113 H N -1.298 117.746 119.070 -0.044 0.000 2.426 113 H HA -0.164 4.389 4.556 -0.006 0.000 0.298 113 H C 2.328 177.638 175.328 -0.030 0.000 1.107 113 H CA 1.438 57.464 56.048 -0.037 0.000 1.298 113 H CB 0.081 29.819 29.762 -0.041 0.000 1.377 113 H HN 0.402 nan 8.280 nan 0.000 0.519 114 S N -0.020 115.729 115.700 0.081 0.000 2.329 114 S HA -0.121 4.345 4.470 -0.006 0.000 0.215 114 S C 1.956 176.568 174.600 0.020 0.000 1.031 114 S CA 1.088 59.312 58.200 0.040 0.000 0.985 114 S CB 0.014 63.227 63.200 0.022 0.000 0.917 114 S HN 0.197 nan 8.310 nan 0.000 0.441 115 K N 0.947 121.351 120.400 0.008 0.000 2.127 115 K HA -0.098 4.218 4.320 -0.006 0.000 0.208 115 K C 1.794 178.393 176.600 -0.003 0.000 1.047 115 K CA 0.961 57.251 56.287 0.004 0.000 0.927 115 K CB -0.488 32.014 32.500 0.003 0.000 0.716 115 K HN 0.166 nan 8.250 nan 0.000 0.450 116 L N 1.243 122.468 121.223 0.003 0.000 1.970 116 L HA -0.240 4.096 4.340 -0.006 0.000 0.212 116 L C 1.736 178.594 176.870 -0.019 0.000 1.071 116 L CA 1.810 56.644 54.840 -0.009 0.000 0.751 116 L CB -1.165 40.910 42.059 0.028 0.000 0.889 116 L HN 0.276 nan 8.230 nan 0.000 0.432 117 N N -0.194 118.505 118.700 -0.002 0.000 2.058 117 N HA -0.141 4.595 4.740 -0.006 0.000 0.191 117 N C 1.862 177.364 175.510 -0.012 0.000 1.037 117 N CA 1.555 54.599 53.050 -0.011 0.000 0.848 117 N CB -0.564 37.921 38.487 -0.004 0.000 1.021 117 N HN 0.338 nan 8.380 nan 0.000 0.422 118 A N 0.596 123.414 122.820 -0.003 0.000 1.954 118 A HA -0.251 4.066 4.320 -0.006 0.000 0.222 118 A C 2.340 179.924 177.584 -0.001 0.000 1.199 118 A CA 2.680 54.718 52.037 0.001 0.000 0.657 118 A CB -1.286 17.719 19.000 0.008 0.000 0.823 118 A HN 0.448 nan 8.150 nan 0.000 0.463 119 T N -0.229 114.316 114.554 -0.014 0.000 2.851 119 T HA 0.176 4.522 4.350 -0.006 0.000 0.262 119 T C 2.251 176.931 174.700 -0.034 0.000 1.043 119 T CA 1.291 63.377 62.100 -0.023 0.000 1.140 119 T CB -0.520 68.298 68.868 -0.083 0.000 0.872 119 T HN 0.666 nan 8.240 nan 0.000 0.446 120 A N 2.180 124.972 122.820 -0.047 0.000 1.917 120 A HA -0.231 4.085 4.320 -0.006 0.000 0.219 120 A C 2.135 179.703 177.584 -0.027 0.000 1.182 120 A CA 2.010 54.020 52.037 -0.045 0.000 0.633 120 A CB -0.863 18.110 19.000 -0.044 0.000 0.819 120 A HN 0.345 nan 8.150 nan 0.000 0.448 121 D N -0.336 120.053 120.400 -0.018 0.000 2.088 121 D HA -0.139 4.498 4.640 -0.006 0.000 0.191 121 D C 1.730 178.028 176.300 -0.004 0.000 0.992 121 D CA 1.353 55.347 54.000 -0.010 0.000 0.831 121 D CB -0.377 40.420 40.800 -0.005 0.000 0.973 121 D HN 0.300 nan 8.370 nan 0.000 0.447 122 I N 0.290 120.863 120.570 0.004 0.000 2.248 122 I HA -0.245 3.921 4.170 -0.006 0.000 0.248 122 I C 2.287 178.411 176.117 0.011 0.000 1.107 122 I CA 0.706 62.014 61.300 0.013 0.000 1.373 122 I CB -0.283 37.734 38.000 0.028 0.000 1.055 122 I HN 0.047 nan 8.210 nan 0.000 0.418 123 L N -0.345 120.882 121.223 0.006 0.000 2.083 123 L HA -0.181 4.155 4.340 -0.006 0.000 0.209 123 L C 2.579 179.439 176.870 -0.017 0.000 1.083 123 L CA 1.634 56.473 54.840 -0.001 0.000 0.752 123 L CB -0.529 41.522 42.059 -0.013 0.000 0.899 123 L HN 0.105 nan 8.230 nan 0.000 0.433 124 R N -1.024 119.467 120.500 -0.016 0.000 2.091 124 R HA -0.136 4.200 4.340 -0.006 0.000 0.238 124 R C 2.260 178.558 176.300 -0.003 0.000 1.136 124 R CA 1.383 57.475 56.100 -0.013 0.000 0.959 124 R CB -1.001 29.293 30.300 -0.010 0.000 0.856 124 R HN 0.478 nan 8.270 nan 0.000 0.437 125 G N 0.579 109.379 108.800 0.000 0.000 2.418 125 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.217 125 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.217 125 G C 1.332 176.234 174.900 0.004 0.000 1.158 125 G CA 0.463 45.566 45.100 0.005 0.000 0.771 125 G HN 0.194 nan 8.290 nan 0.000 0.545 126 L N -0.214 121.007 121.223 -0.003 0.000 2.131 126 L HA 0.065 4.401 4.340 -0.006 0.000 0.210 126 L C 2.606 179.476 176.870 0.001 0.000 1.092 126 L CA 0.960 55.792 54.840 -0.013 0.000 0.759 126 L CB -0.184 41.862 42.059 -0.023 0.000 0.903 126 L HN 0.265 nan 8.230 nan 0.000 0.435 127 L N -1.498 119.726 121.223 0.002 0.000 2.005 127 L HA -0.201 4.135 4.340 -0.006 0.000 0.207 127 L C 2.481 179.422 176.870 0.118 0.000 1.072 127 L CA 1.954 56.818 54.840 0.040 0.000 0.744 127 L CB -0.425 41.626 42.059 -0.014 0.000 0.895 127 L HN 0.159 nan 8.230 nan 0.000 0.433 128 S N -0.007 115.734 115.700 0.069 0.000 2.442 128 S HA -0.110 4.356 4.470 -0.006 0.000 0.236 128 S C 1.644 176.271 174.600 0.044 0.000 1.007 128 S CA 1.041 59.278 58.200 0.062 0.000 0.965 128 S CB -0.508 62.715 63.200 0.037 0.000 0.773 128 S HN 0.506 nan 8.310 nan 0.000 0.504 129 N N 1.275 119.994 118.700 0.032 0.000 2.182 129 N HA 0.034 4.770 4.740 -0.006 0.000 0.186 129 N C 1.761 177.278 175.510 0.012 0.000 1.036 129 N CA 0.882 53.939 53.050 0.013 0.000 0.850 129 N CB -0.787 37.697 38.487 -0.005 0.000 1.010 129 N HN 0.160 nan 8.380 nan 0.000 0.432 130 V N 2.246 122.169 119.914 0.014 0.000 2.568 130 V HA -0.129 3.987 4.120 -0.006 0.000 0.253 130 V C 2.292 178.402 176.094 0.027 0.000 1.072 130 V CA 0.956 63.262 62.300 0.009 0.000 1.084 130 V CB -0.352 31.491 31.823 0.032 0.000 0.676 130 V HN 0.325 nan 8.190 nan 0.000 0.469 131 L N -1.114 120.143 121.223 0.058 0.000 2.131 131 L HA -0.121 4.215 4.340 -0.006 0.000 0.206 131 L C 2.371 179.229 176.870 -0.019 0.000 1.087 131 L CA 1.735 56.564 54.840 -0.018 0.000 0.767 131 L CB -0.565 41.522 42.059 0.047 0.000 0.917 131 L HN 0.442 nan 8.230 nan 0.000 0.441 132 C N -0.018 119.287 119.300 0.009 0.000 2.432 132 C HA -0.115 4.341 4.460 -0.006 0.000 0.280 132 C C 2.846 177.849 174.990 0.022 0.000 1.353 132 C CA 0.642 59.665 59.018 0.008 0.000 1.766 132 C CB -0.670 27.077 27.740 0.012 0.000 1.924 132 C HN 0.486 nan 8.230 nan 0.000 0.509 133 R N -0.134 120.388 120.500 0.036 0.000 2.236 133 R HA 0.048 4.384 4.340 -0.006 0.000 0.208 133 R C 1.549 177.938 176.300 0.148 0.000 1.036 133 R CA 1.315 57.470 56.100 0.093 0.000 1.001 133 R CB -0.309 30.048 30.300 0.096 0.000 0.896 133 R HN 0.286 nan 8.270 nan 0.000 0.464 134 L N -0.711 120.537 121.223 0.042 0.000 2.051 134 L HA -0.003 4.333 4.340 -0.006 0.000 0.202 134 L C 2.199 179.076 176.870 0.012 0.000 1.097 134 L CA 1.218 56.055 54.840 -0.004 0.000 0.762 134 L CB -1.457 40.529 42.059 -0.122 0.000 0.913 134 L HN 0.176 nan 8.230 nan 0.000 0.447 135 C N -0.647 118.631 119.300 -0.037 0.000 2.401 135 C HA -0.108 4.348 4.460 -0.006 0.000 0.286 135 C C 2.208 177.163 174.990 -0.058 0.000 1.332 135 C CA 0.345 59.332 59.018 -0.052 0.000 1.795 135 C CB -0.825 26.883 27.740 -0.053 0.000 1.922 135 C HN 0.450 nan 8.230 nan 0.000 0.520 136 S N -0.607 115.087 115.700 -0.010 0.000 2.481 136 S HA 0.131 4.597 4.470 -0.006 0.000 0.267 136 S C 0.143 174.755 174.600 0.020 0.000 1.174 136 S CA -0.410 57.781 58.200 -0.014 0.000 1.027 136 S CB 0.044 63.246 63.200 0.005 0.000 1.117 136 S HN 0.288 nan 8.310 nan 0.000 0.495 137 K N 1.356 121.761 120.400 0.008 0.000 2.272 137 K HA -0.110 4.207 4.320 -0.006 0.000 0.259 137 K C -0.943 175.675 176.600 0.031 0.000 1.280 137 K CA 1.027 57.310 56.287 -0.006 0.000 1.275 137 K CB -0.807 31.646 32.500 -0.078 0.000 0.800 137 K HN 0.673 nan 8.250 nan 0.000 0.484 138 Y N 1.190 121.544 120.300 0.090 0.000 2.959 138 Y HA -0.143 4.413 4.550 0.009 0.000 0.349 138 Y C -0.648 175.362 175.900 0.184 0.000 0.895 138 Y CA 0.432 58.592 58.100 0.101 0.000 0.865 138 Y CB -0.521 37.969 38.460 0.050 0.000 1.320 138 Y HN 0.879 nan 8.280 nan 0.000 0.513 139 H N -1.290 117.889 119.070 0.181 0.000 3.398 139 H HA 0.000 4.551 4.556 -0.010 0.000 0.352 139 H C 0.120 175.486 175.328 0.064 0.000 1.083 139 H CA 0.762 56.866 56.048 0.094 0.000 1.109 139 H CB -1.092 28.716 29.762 0.076 0.000 1.546 139 H HN 0.128 nan 8.280 nan 0.000 0.385 140 V N 0.653 120.607 119.914 0.066 0.000 3.159 140 V HA 0.270 4.387 4.120 -0.006 0.000 0.234 140 V C 2.191 178.310 176.094 0.041 0.000 1.313 140 V CA 0.978 63.300 62.300 0.037 0.000 1.271 140 V CB 0.382 32.182 31.823 -0.039 0.000 1.053 140 V HN 1.069 nan 8.190 nan 0.000 0.476 141 G N 1.537 110.336 108.800 -0.002 0.000 3.434 141 G HA2 -0.397 3.559 3.960 -0.006 0.000 0.343 141 G HA3 -0.397 3.559 3.960 -0.006 0.000 0.343 141 G C 0.304 175.235 174.900 0.051 0.000 1.240 141 G CA 1.189 46.295 45.100 0.011 0.000 0.996 141 G HN 1.032 nan 8.290 nan 0.000 0.650 142 H N -0.807 118.227 119.070 -0.060 0.000 2.496 142 H HA 0.746 5.298 4.556 -0.007 0.000 0.342 142 H C -0.740 174.529 175.328 -0.100 0.000 1.170 142 H CA -0.790 55.218 56.048 -0.068 0.000 1.274 142 H CB 1.985 31.728 29.762 -0.032 0.000 1.538 142 H HN 0.564 nan 8.280 nan 0.000 0.542 143 V N 2.659 122.271 119.914 -0.502 0.000 2.733 143 V HA 0.153 4.269 4.120 -0.006 0.000 0.306 143 V C -0.980 174.837 176.094 -0.462 0.000 1.084 143 V CA -1.045 60.956 62.300 -0.499 0.000 0.905 143 V CB 1.869 33.431 31.823 -0.436 0.000 1.010 143 V HN 0.900 nan 8.190 nan 0.000 0.424 144 D N 2.518 122.684 120.400 -0.390 0.000 2.177 144 D HA 0.502 5.138 4.640 -0.006 0.000 0.247 144 D C 0.371 176.593 176.300 -0.130 0.000 1.063 144 D CA -0.126 53.735 54.000 -0.232 0.000 0.867 144 D CB 3.222 43.922 40.800 -0.167 0.000 1.168 144 D HN 0.370 nan 8.370 nan 0.000 0.445 145 V N 1.004 120.828 119.914 -0.149 0.000 3.193 145 V HA 0.007 4.123 4.120 -0.006 0.000 0.237 145 V C -0.145 175.835 176.094 -0.190 0.000 1.447 145 V CA 1.321 63.520 62.300 -0.169 0.000 1.227 145 V CB -0.046 31.639 31.823 -0.230 0.000 1.040 145 V HN 0.970 nan 8.190 nan 0.000 0.458 146 T N 0.363 114.782 114.554 -0.224 0.000 2.626 146 T HA -0.240 4.106 4.350 -0.006 0.000 0.494 146 T C -0.349 174.296 174.700 -0.093 0.000 0.803 146 T CA 0.771 62.807 62.100 -0.107 0.000 2.618 146 T CB -2.933 65.921 68.868 -0.024 0.000 1.693 146 T HN 0.777 nan 8.240 nan 0.000 0.539 147 Y N 2.423 122.743 120.300 0.034 0.000 2.914 147 Y HA 0.323 4.870 4.550 -0.006 0.000 0.348 147 Y C 1.991 177.933 175.900 0.070 0.000 1.278 147 Y CA 0.995 59.111 58.100 0.027 0.000 1.491 147 Y CB 0.010 38.455 38.460 -0.025 0.000 1.334 147 Y HN 0.912 nan 8.280 nan 0.000 0.650 148 G N 1.643 110.571 108.800 0.212 0.000 2.529 148 G HA2 0.286 4.243 3.960 -0.006 0.000 0.234 148 G HA3 0.286 4.243 3.960 -0.006 0.000 0.234 148 G C -2.347 172.619 174.900 0.110 0.000 1.527 148 G CA -0.818 44.423 45.100 0.236 0.000 1.062 148 G HN 0.460 nan 8.290 nan 0.000 0.558 149 P HA 0.299 nan 4.420 nan 0.000 0.281 149 P C -1.141 176.158 177.300 -0.002 0.000 1.249 149 P CA -0.248 62.884 63.100 0.052 0.000 0.810 149 P CB 1.497 33.243 31.700 0.077 0.000 1.008 150 D N -0.205 120.198 120.400 0.006 0.000 3.163 150 D HA 0.050 4.687 4.640 -0.006 0.000 0.284 150 D C -0.187 176.109 176.300 -0.006 0.000 1.368 150 D CA -0.109 53.882 54.000 -0.015 0.000 0.895 150 D CB -0.533 40.258 40.800 -0.015 0.000 1.061 150 D HN 0.086 nan 8.370 nan 0.000 0.496 151 T N -0.035 114.519 114.554 -0.001 0.000 2.642 151 T HA 0.046 4.392 4.350 -0.006 0.000 0.258 151 T C 1.133 175.837 174.700 0.007 0.000 1.022 151 T CA 1.101 63.208 62.100 0.012 0.000 1.266 151 T CB -0.141 68.738 68.868 0.019 0.000 0.987 151 T HN 0.370 nan 8.240 nan 0.000 0.518 152 S N 2.497 118.204 115.700 0.012 0.000 2.597 152 S HA 0.209 4.675 4.470 -0.006 0.000 0.275 152 S C 1.776 176.385 174.600 0.016 0.000 1.040 152 S CA 0.260 58.466 58.200 0.009 0.000 1.187 152 S CB -0.326 62.873 63.200 -0.002 0.000 0.988 152 S HN 0.645 nan 8.310 nan 0.000 0.490 153 G N 2.288 111.099 108.800 0.019 0.000 3.181 153 G HA2 0.258 4.214 3.960 -0.006 0.000 0.219 153 G HA3 0.258 4.214 3.960 -0.006 0.000 0.219 153 G C 0.268 175.187 174.900 0.031 0.000 1.182 153 G CA -0.322 44.791 45.100 0.022 0.000 0.791 153 G HN 0.413 nan 8.290 nan 0.000 0.537 154 K N 0.584 121.007 120.400 0.038 0.000 2.109 154 K HA 0.253 4.569 4.320 -0.006 0.000 0.243 154 K C -0.675 175.962 176.600 0.062 0.000 1.006 154 K CA -0.751 55.567 56.287 0.052 0.000 0.917 154 K CB 1.135 33.671 32.500 0.059 0.000 1.081 154 K HN 0.134 nan 8.250 nan 0.000 0.468 155 D N 0.310 120.758 120.400 0.080 0.000 2.424 155 D HA -0.070 4.566 4.640 -0.006 0.000 0.244 155 D C 1.187 177.559 176.300 0.121 0.000 1.134 155 D CA -0.110 53.948 54.000 0.097 0.000 0.881 155 D CB 1.098 41.966 40.800 0.113 0.000 1.191 155 D HN 0.306 nan 8.370 nan 0.000 0.445 156 V N 4.994 124.973 119.914 0.110 0.000 2.252 156 V HA -0.318 3.798 4.120 -0.006 0.000 0.255 156 V C 1.869 178.055 176.094 0.153 0.000 1.071 156 V CA 2.297 64.662 62.300 0.107 0.000 1.050 156 V CB -1.156 30.724 31.823 0.094 0.000 0.654 156 V HN 0.801 nan 8.190 nan 0.000 0.448 157 F N 0.694 120.695 119.950 0.085 0.000 2.192 157 F HA -0.227 4.297 4.527 -0.006 0.000 0.301 157 F C 2.545 178.435 175.800 0.150 0.000 1.079 157 F CA 2.440 60.519 58.000 0.131 0.000 1.303 157 F CB -0.177 38.884 39.000 0.102 0.000 1.024 157 F HN 0.273 nan 8.300 nan 0.000 0.494 158 Q N 0.485 120.405 119.800 0.200 0.000 2.079 158 Q HA -0.157 4.180 4.340 -0.006 0.000 0.200 158 Q C 2.206 178.241 176.000 0.058 0.000 0.974 158 Q CA 1.238 57.113 55.803 0.120 0.000 0.840 158 Q CB -0.498 28.317 28.738 0.128 0.000 0.898 158 Q HN 0.421 nan 8.270 nan 0.000 0.430 159 K N 0.858 121.293 120.400 0.058 0.000 2.152 159 K HA -0.117 4.199 4.320 -0.006 0.000 0.206 159 K C 1.943 178.575 176.600 0.054 0.000 1.048 159 K CA 0.911 57.226 56.287 0.047 0.000 0.933 159 K CB 0.038 32.563 32.500 0.041 0.000 0.721 159 K HN 0.215 nan 8.250 nan 0.000 0.447 160 K N 0.926 121.339 120.400 0.021 0.000 2.044 160 K HA -0.096 4.220 4.320 -0.006 0.000 0.204 160 K C 2.215 178.923 176.600 0.181 0.000 1.049 160 K CA 0.711 57.023 56.287 0.042 0.000 0.945 160 K CB -0.081 32.309 32.500 -0.183 0.000 0.724 160 K HN 0.097 nan 8.250 nan 0.000 0.440 161 K N 1.962 122.434 120.400 0.120 0.000 2.009 161 K HA -0.179 4.137 4.320 -0.006 0.000 0.210 161 K C 2.108 178.779 176.600 0.119 0.000 1.049 161 K CA 1.457 57.840 56.287 0.159 0.000 0.929 161 K CB -0.310 32.159 32.500 -0.051 0.000 0.714 161 K HN 0.024 nan 8.250 nan 0.000 0.440 162 L N 0.565 121.829 121.223 0.069 0.000 2.046 162 L HA -0.047 4.289 4.340 -0.006 0.000 0.208 162 L C 2.805 179.672 176.870 -0.004 0.000 1.077 162 L CA 1.469 56.338 54.840 0.049 0.000 0.747 162 L CB -1.064 41.027 42.059 0.052 0.000 0.896 162 L HN 0.416 nan 8.230 nan 0.000 0.432 163 G N -0.963 107.821 108.800 -0.027 0.000 2.450 163 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.220 163 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.220 163 G C 1.703 176.278 174.900 -0.541 0.000 1.130 163 G CA 0.985 45.967 45.100 -0.196 0.000 0.760 163 G HN 0.459 nan 8.290 nan 0.000 0.557 164 c N 0.007 118.396 118.600 -0.352 0.000 2.475 164 c HA 0.089 4.655 4.570 -0.006 0.000 0.279 164 c C 2.945 177.030 174.090 -0.010 0.000 1.322 164 c CA 1.008 57.162 56.329 -0.291 0.000 1.734 164 c CB -0.677 41.966 42.510 0.222 0.000 2.005 164 c HN 0.555 nan 8.230 nan 0.000 0.495 165 Q N 0.025 119.850 119.800 0.042 0.000 2.167 165 Q HA -0.181 4.156 4.340 -0.006 0.000 0.202 165 Q C 2.074 178.116 176.000 0.069 0.000 0.970 165 Q CA 1.249 57.100 55.803 0.081 0.000 0.855 165 Q CB -0.397 28.382 28.738 0.068 0.000 0.911 165 Q HN 0.643 nan 8.270 nan 0.000 0.438 166 L N 0.782 122.028 121.223 0.038 0.000 2.027 166 L HA -0.131 4.205 4.340 -0.006 0.000 0.206 166 L C 2.037 178.965 176.870 0.097 0.000 1.074 166 L CA 1.473 56.361 54.840 0.080 0.000 0.745 166 L CB -0.423 41.672 42.059 0.060 0.000 0.898 166 L HN 0.127 nan 8.230 nan 0.000 0.433 167 L N -0.456 120.793 121.223 0.044 0.000 2.127 167 L HA -0.138 4.198 4.340 -0.006 0.000 0.211 167 L C 2.506 179.595 176.870 0.366 0.000 1.089 167 L CA 1.204 56.151 54.840 0.179 0.000 0.757 167 L CB -1.408 40.703 42.059 0.086 0.000 0.899 167 L HN 0.502 nan 8.230 nan 0.000 0.434 168 G N 0.191 109.197 108.800 0.342 0.000 2.402 168 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.216 168 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.216 168 G C 1.654 176.514 174.900 -0.065 0.000 1.162 168 G CA 0.831 45.967 45.100 0.060 0.000 0.777 168 G HN 0.239 nan 8.290 nan 0.000 0.539 169 K N -0.069 120.304 120.400 -0.045 0.000 2.097 169 K HA -0.117 4.199 4.320 -0.006 0.000 0.205 169 K C 2.092 178.581 176.600 -0.184 0.000 1.050 169 K CA 1.197 57.364 56.287 -0.200 0.000 0.938 169 K CB -0.636 31.661 32.500 -0.338 0.000 0.718 169 K HN 0.375 nan 8.250 nan 0.000 0.442 170 Y N 1.948 122.169 120.300 -0.132 0.000 2.128 170 Y HA -0.260 4.287 4.550 -0.006 0.000 0.284 170 Y C 1.915 177.782 175.900 -0.055 0.000 1.154 170 Y CA 2.506 60.584 58.100 -0.037 0.000 1.149 170 Y CB -0.334 38.158 38.460 0.053 0.000 0.976 170 Y HN 0.155 nan 8.280 nan 0.000 0.505 171 K N 0.230 120.531 120.400 -0.164 0.000 2.211 171 K HA -0.261 4.055 4.320 -0.006 0.000 0.203 171 K C 2.051 178.486 176.600 -0.275 0.000 1.050 171 K CA 1.766 57.866 56.287 -0.312 0.000 0.945 171 K CB -0.319 32.086 32.500 -0.158 0.000 0.732 171 K HN 0.515 nan 8.250 nan 0.000 0.451 172 Q N 0.705 120.365 119.800 -0.233 0.000 2.187 172 Q HA -0.025 4.311 4.340 -0.006 0.000 0.199 172 Q C 1.781 177.673 176.000 -0.179 0.000 0.957 172 Q CA 0.958 56.642 55.803 -0.198 0.000 0.857 172 Q CB 0.285 28.911 28.738 -0.188 0.000 0.929 172 Q HN 0.200 nan 8.270 nan 0.000 0.453 173 V N -0.184 119.606 119.914 -0.206 0.000 3.307 173 V HA 0.068 4.184 4.120 -0.006 0.000 0.253 173 V C 1.772 177.780 176.094 -0.143 0.000 1.149 173 V CA 0.480 62.695 62.300 -0.141 0.000 1.112 173 V CB -0.010 31.734 31.823 -0.130 0.000 0.777 173 V HN 0.529 nan 8.190 nan 0.000 0.464 174 I N 0.578 120.997 120.570 -0.251 0.000 2.286 174 I HA -0.205 3.961 4.170 -0.006 0.000 0.248 174 I C 2.475 178.496 176.117 -0.161 0.000 1.115 174 I CA 1.957 63.101 61.300 -0.259 0.000 1.392 174 I CB 0.060 37.733 38.000 -0.546 0.000 1.065 174 I HN 0.511 nan 8.210 nan 0.000 0.418 175 S N -0.404 115.201 115.700 -0.158 0.000 2.447 175 S HA -0.092 4.374 4.470 -0.006 0.000 0.233 175 S C 1.744 176.315 174.600 -0.049 0.000 1.006 175 S CA 1.091 59.235 58.200 -0.093 0.000 0.957 175 S CB -0.611 62.532 63.200 -0.095 0.000 0.773 175 S HN 0.346 nan 8.310 nan 0.000 0.507 176 V N 1.269 121.158 119.914 -0.042 0.000 2.649 176 V HA 0.085 4.201 4.120 -0.006 0.000 0.248 176 V C 2.221 178.344 176.094 0.048 0.000 1.054 176 V CA 0.939 63.245 62.300 0.010 0.000 1.073 176 V CB -0.693 31.152 31.823 0.036 0.000 0.699 176 V HN 0.367 nan 8.190 nan 0.000 0.463 177 L N 0.423 121.653 121.223 0.012 0.000 2.141 177 L HA -0.052 4.284 4.340 -0.006 0.000 0.209 177 L C 2.591 179.525 176.870 0.105 0.000 1.094 177 L CA 1.637 56.494 54.840 0.028 0.000 0.763 177 L CB -0.635 41.394 42.059 -0.051 0.000 0.908 177 L HN 0.309 nan 8.230 nan 0.000 0.437 178 A N -0.988 121.873 122.820 0.068 0.000 2.014 178 A HA -0.177 4.140 4.320 -0.006 0.000 0.218 178 A C 2.081 179.704 177.584 0.065 0.000 1.163 178 A CA 0.967 53.059 52.037 0.092 0.000 0.652 178 A CB -0.323 18.704 19.000 0.044 0.000 0.808 178 A HN 0.458 nan 8.150 nan 0.000 0.449 179 Q N -0.977 118.837 119.800 0.024 0.000 2.431 179 Q HA 0.291 4.627 4.340 -0.006 0.000 0.210 179 Q C 1.138 177.116 176.000 -0.037 0.000 0.958 179 Q CA 0.446 56.250 55.803 0.002 0.000 0.957 179 Q CB 0.002 28.737 28.738 -0.005 0.000 1.007 179 Q HN 0.647 nan 8.270 nan 0.000 0.511 180 A N -0.848 121.912 122.820 -0.099 0.000 2.551 180 A HA 0.325 4.641 4.320 -0.006 0.000 0.252 180 A C -0.217 177.093 177.584 -0.457 0.000 1.199 180 A CA -0.201 51.666 52.037 -0.284 0.000 0.972 180 A CB 0.630 19.400 19.000 -0.382 0.000 1.153 180 A HN 0.154 nan 8.150 nan 0.000 0.559 181 F N 0.000 120.002 119.950 0.087 0.000 2.286 181 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 181 F CA 0.000 58.048 58.000 0.079 0.000 1.383 181 F CB 0.000 39.046 39.000 0.077 0.000 1.145 181 F HN 0.000 nan 8.300 nan 0.000 0.574