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 2vbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTKYNKEFL LYLAGFVDGD GSIIAQIKPN QSSKFKHRLS LTFQVTQKTQ DATA SEQUENCE RRWFLDKLVD EIGVGYVRDS GSVSNYILSE IKPLHNFLTQ LQPFLKLKQK DATA SEQUENCE QANLVLKIIE QLPSAKESPD KFLEVCTWVD QIAALNDSKT RKTTSETVRA DATA SEQUENCE VLD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 N N 2.243 120.947 118.700 0.006 0.000 2.426 2 N HA 0.550 5.294 4.740 0.007 0.000 0.257 2 N C -0.420 175.052 175.510 -0.062 0.000 1.002 2 N CA -0.133 52.922 53.050 0.008 0.000 0.942 2 N CB 1.555 40.063 38.487 0.036 0.000 1.112 2 N HN 0.884 nan 8.380 nan 0.000 0.499 3 T N 1.616 116.098 114.554 -0.121 0.000 2.933 3 T HA -0.066 4.288 4.350 0.007 0.000 0.306 3 T C 0.802 175.205 174.700 -0.494 0.000 1.045 3 T CA 0.426 62.341 62.100 -0.308 0.000 1.143 3 T CB 0.362 68.983 68.868 -0.411 0.000 1.003 3 T HN 0.261 nan 8.240 nan 0.000 0.540 4 K N 2.685 122.854 120.400 -0.385 0.000 2.234 4 K HA 0.356 4.680 4.320 0.007 0.000 0.277 4 K C -1.495 174.918 176.600 -0.313 0.000 1.038 4 K CA -0.434 55.692 56.287 -0.267 0.000 0.888 4 K CB 0.286 32.724 32.500 -0.103 0.000 1.091 4 K HN 0.432 nan 8.250 nan 0.000 0.467 5 Y N 2.184 122.560 120.300 0.128 0.000 2.387 5 Y HA 0.382 4.937 4.550 0.008 0.000 0.330 5 Y C 0.452 176.459 175.900 0.177 0.000 1.133 5 Y CA -0.812 57.398 58.100 0.183 0.000 1.152 5 Y CB 1.065 39.733 38.460 0.347 0.000 1.215 5 Y HN 0.573 nan 8.280 nan 0.000 0.466 6 N N 1.651 120.560 118.700 0.349 0.000 2.530 6 N HA 0.085 4.830 4.740 0.007 0.000 0.277 6 N C 1.047 176.700 175.510 0.239 0.000 1.168 6 N CA -0.367 52.822 53.050 0.231 0.000 0.979 6 N CB 1.228 39.801 38.487 0.144 0.000 1.141 6 N HN 0.687 nan 8.380 nan 0.000 0.459 7 K N 1.845 122.324 120.400 0.132 0.000 2.026 7 K HA -0.143 4.182 4.320 0.007 0.000 0.208 7 K C 0.910 177.461 176.600 -0.082 0.000 1.048 7 K CA 1.513 57.819 56.287 0.032 0.000 0.929 7 K CB 0.111 32.634 32.500 0.037 0.000 0.713 7 K HN 0.517 nan 8.250 nan 0.000 0.439 8 E N -0.406 119.796 120.200 0.004 0.000 2.150 8 E HA -0.164 4.190 4.350 0.007 0.000 0.193 8 E C 1.822 178.458 176.600 0.059 0.000 0.985 8 E CA 0.950 57.345 56.400 -0.008 0.000 0.814 8 E CB -0.171 29.545 29.700 0.026 0.000 0.752 8 E HN 0.366 nan 8.360 nan 0.000 0.466 9 F N 1.562 121.498 119.950 -0.024 0.000 2.113 9 F HA -0.131 4.400 4.527 0.006 0.000 0.297 9 F C 1.801 177.615 175.800 0.025 0.000 1.103 9 F CA 1.210 59.216 58.000 0.011 0.000 1.248 9 F CB -0.224 38.789 39.000 0.022 0.000 0.999 9 F HN -0.118 nan 8.300 nan 0.000 0.475 10 L N -0.073 121.029 121.223 -0.201 0.000 2.046 10 L HA -0.230 4.115 4.340 0.007 0.000 0.208 10 L C 2.569 179.195 176.870 -0.406 0.000 1.077 10 L CA 1.193 55.820 54.840 -0.356 0.000 0.747 10 L CB -0.879 41.144 42.059 -0.059 0.000 0.896 10 L HN 0.245 nan 8.230 nan 0.000 0.432 11 L N -1.453 119.442 121.223 -0.547 0.000 1.994 11 L HA -0.278 4.066 4.340 0.007 0.000 0.208 11 L C 2.653 179.418 176.870 -0.174 0.000 1.071 11 L CA 1.602 56.147 54.840 -0.492 0.000 0.745 11 L CB -0.610 41.176 42.059 -0.455 0.000 0.892 11 L HN 0.206 nan 8.230 nan 0.000 0.431 12 Y N -0.017 120.176 120.300 -0.178 0.000 2.145 12 Y HA -0.293 4.261 4.550 0.006 0.000 0.286 12 Y C 2.364 178.241 175.900 -0.038 0.000 1.145 12 Y CA 1.558 59.620 58.100 -0.062 0.000 1.148 12 Y CB -0.092 38.360 38.460 -0.014 0.000 0.981 12 Y HN 0.043 nan 8.280 nan 0.000 0.507 13 L N 0.783 121.983 121.223 -0.039 0.000 2.083 13 L HA -0.073 4.271 4.340 0.007 0.000 0.209 13 L C 2.448 179.298 176.870 -0.033 0.000 1.083 13 L CA 1.969 56.764 54.840 -0.075 0.000 0.752 13 L CB -1.317 40.509 42.059 -0.389 0.000 0.899 13 L HN 0.324 nan 8.230 nan 0.000 0.433 14 A N -0.625 122.143 122.820 -0.087 0.000 1.902 14 A HA -0.096 4.228 4.320 0.007 0.000 0.217 14 A C 2.357 179.928 177.584 -0.023 0.000 1.181 14 A CA 1.597 53.624 52.037 -0.017 0.000 0.623 14 A CB -1.530 17.492 19.000 0.037 0.000 0.818 14 A HN 0.506 nan 8.150 nan 0.000 0.443 15 G N -1.480 107.267 108.800 -0.089 0.000 2.421 15 G HA2 -0.233 3.731 3.960 0.007 0.000 0.216 15 G HA3 -0.233 3.731 3.960 0.007 0.000 0.216 15 G C 1.490 176.314 174.900 -0.126 0.000 1.171 15 G CA 1.129 46.156 45.100 -0.122 0.000 0.775 15 G HN 0.475 nan 8.290 nan 0.000 0.543 16 F N 0.834 120.611 119.950 -0.287 0.000 2.186 16 F HA -0.030 4.499 4.527 0.004 0.000 0.299 16 F C 2.695 178.457 175.800 -0.063 0.000 1.090 16 F CA 1.091 58.970 58.000 -0.201 0.000 1.307 16 F CB 0.043 38.959 39.000 -0.141 0.000 1.019 16 F HN 0.003 nan 8.300 nan 0.000 0.489 17 V N -0.022 119.977 119.914 0.141 0.000 2.358 17 V HA -0.265 3.859 4.120 0.007 0.000 0.246 17 V C 1.917 178.009 176.094 -0.004 0.000 1.047 17 V CA 2.054 64.434 62.300 0.134 0.000 1.035 17 V CB -0.618 31.391 31.823 0.310 0.000 0.658 17 V HN 0.231 nan 8.190 nan 0.000 0.452 18 D N 0.437 120.821 120.400 -0.026 0.000 2.221 18 D HA -0.103 4.541 4.640 0.007 0.000 0.204 18 D C 1.987 178.214 176.300 -0.122 0.000 0.982 18 D CA 1.498 55.464 54.000 -0.057 0.000 0.857 18 D CB -0.305 40.465 40.800 -0.051 0.000 0.934 18 D HN 0.487 nan 8.370 nan 0.000 0.475 19 G N 0.265 108.938 108.800 -0.212 0.000 2.607 19 G HA2 -0.144 3.821 3.960 0.007 0.000 0.215 19 G HA3 -0.144 3.821 3.960 0.007 0.000 0.215 19 G C 1.038 175.742 174.900 -0.326 0.000 1.275 19 G CA 0.375 45.292 45.100 -0.304 0.000 0.842 19 G HN 0.077 nan 8.290 nan 0.000 0.555 20 D N 0.466 120.568 120.400 -0.496 0.000 2.369 20 D HA 0.229 4.873 4.640 0.007 0.000 0.211 20 D C 1.218 177.393 176.300 -0.207 0.000 1.077 20 D CA 0.080 53.849 54.000 -0.385 0.000 0.842 20 D CB 0.655 41.117 40.800 -0.563 0.000 0.947 20 D HN 0.264 nan 8.370 nan 0.000 0.509 21 G N -0.394 108.313 108.800 -0.154 0.000 2.535 21 G HA2 0.471 4.435 3.960 0.007 0.000 0.303 21 G HA3 0.471 4.435 3.960 0.007 0.000 0.303 21 G C -0.645 174.196 174.900 -0.099 0.000 1.237 21 G CA -0.295 44.737 45.100 -0.114 0.000 0.986 21 G HN 0.027 nan 8.290 nan 0.000 0.494 22 S N -1.168 114.458 115.700 -0.124 0.000 2.543 22 S HA 0.540 5.014 4.470 0.007 0.000 0.271 22 S C -1.130 173.467 174.600 -0.005 0.000 1.148 22 S CA -0.655 57.511 58.200 -0.057 0.000 0.914 22 S CB 0.901 64.059 63.200 -0.069 0.000 1.096 22 S HN 0.445 nan 8.310 nan 0.000 0.471 23 I N 5.264 125.874 120.570 0.067 0.000 2.382 23 I HA 0.505 4.680 4.170 0.007 0.000 0.286 23 I C -0.863 175.304 176.117 0.082 0.000 1.002 23 I CA -0.512 60.869 61.300 0.134 0.000 1.135 23 I CB 1.400 39.503 38.000 0.171 0.000 1.288 23 I HN 0.518 nan 8.210 nan 0.000 0.448 24 I N 5.584 126.203 120.570 0.083 0.000 2.465 24 I HA 0.668 4.842 4.170 0.007 0.000 0.291 24 I C -0.168 175.990 176.117 0.068 0.000 1.014 24 I CA -0.533 60.800 61.300 0.055 0.000 1.093 24 I CB 2.134 40.154 38.000 0.034 0.000 1.267 24 I HN 0.569 nan 8.210 nan 0.000 0.431 25 A N 5.909 128.764 122.820 0.059 0.000 2.355 25 A HA 0.836 5.160 4.320 0.007 0.000 0.317 25 A C -0.955 176.658 177.584 0.048 0.000 1.094 25 A CA -0.484 51.591 52.037 0.062 0.000 0.764 25 A CB 1.593 20.633 19.000 0.068 0.000 1.230 25 A HN 0.732 nan 8.150 nan 0.000 0.448 26 Q N 0.535 120.366 119.800 0.052 0.000 2.421 26 Q HA 0.626 4.970 4.340 0.007 0.000 0.280 26 Q C -1.526 174.508 176.000 0.057 0.000 1.085 26 Q CA -0.544 55.288 55.803 0.049 0.000 0.807 26 Q CB 2.854 31.626 28.738 0.056 0.000 1.405 26 Q HN 0.704 nan 8.270 nan 0.000 0.419 27 I N 1.706 122.312 120.570 0.060 0.000 2.382 27 I HA 0.352 4.527 4.170 0.007 0.000 0.286 27 I C -0.734 175.480 176.117 0.162 0.000 1.002 27 I CA -0.500 60.859 61.300 0.098 0.000 1.135 27 I CB 1.236 39.252 38.000 0.026 0.000 1.288 27 I HN 0.233 nan 8.210 nan 0.000 0.448 28 K N 7.455 127.971 120.400 0.194 0.000 2.265 28 K HA 0.460 4.784 4.320 0.007 0.000 0.267 28 K C -2.590 174.109 176.600 0.166 0.000 0.994 28 K CA -1.774 54.607 56.287 0.156 0.000 0.860 28 K CB 1.451 34.013 32.500 0.103 0.000 1.099 28 K HN 0.160 nan 8.250 nan 0.000 0.448 29 P HA 0.020 nan 4.420 nan 0.000 0.268 29 P C -1.218 176.026 177.300 -0.093 0.000 1.204 29 P CA -0.106 62.938 63.100 -0.093 0.000 0.768 29 P CB 0.338 32.007 31.700 -0.053 0.000 0.842 30 N N 1.660 120.262 118.700 -0.163 0.000 2.752 30 N HA 0.024 4.768 4.740 0.007 0.000 0.268 30 N C 0.518 175.965 175.510 -0.106 0.000 1.190 30 N CA -0.347 52.652 53.050 -0.084 0.000 0.897 30 N CB 0.728 39.200 38.487 -0.025 0.000 1.515 30 N HN 0.090 nan 8.380 nan 0.000 0.567 31 Q N 0.424 120.170 119.800 -0.090 0.000 2.436 31 Q HA -0.033 4.311 4.340 0.007 0.000 0.209 31 Q C 1.475 177.434 176.000 -0.069 0.000 0.965 31 Q CA 0.868 56.621 55.803 -0.084 0.000 0.910 31 Q CB 0.036 28.736 28.738 -0.062 0.000 0.980 31 Q HN 0.673 nan 8.270 nan 0.000 0.491 32 S N -0.772 114.892 115.700 -0.060 0.000 2.575 32 S HA 0.096 4.571 4.470 0.007 0.000 0.215 32 S C 0.809 175.368 174.600 -0.067 0.000 0.966 32 S CA -0.159 58.007 58.200 -0.056 0.000 0.911 32 S CB 0.069 63.245 63.200 -0.041 0.000 0.780 32 S HN 0.221 nan 8.310 nan 0.000 0.514 33 S N 0.659 116.314 115.700 -0.075 0.000 2.654 33 S HA 0.462 4.936 4.470 0.007 0.000 0.283 33 S C 0.778 175.277 174.600 -0.168 0.000 1.180 33 S CA -0.652 57.489 58.200 -0.099 0.000 1.021 33 S CB 1.717 64.885 63.200 -0.055 0.000 1.018 33 S HN 0.344 nan 8.310 nan 0.000 0.532 34 K N 0.252 120.485 120.400 -0.277 0.000 2.074 34 K HA -0.120 4.205 4.320 0.007 0.000 0.209 34 K C 0.221 176.490 176.600 -0.553 0.000 1.048 34 K CA 1.828 57.827 56.287 -0.480 0.000 0.926 34 K CB -0.359 31.721 32.500 -0.700 0.000 0.713 34 K HN 0.645 nan 8.250 nan 0.000 0.444 35 F N 1.024 120.803 119.950 -0.284 0.000 2.684 35 F HA 0.340 4.871 4.527 0.006 0.000 0.298 35 F C -0.118 175.634 175.800 -0.081 0.000 1.120 35 F CA -0.472 57.357 58.000 -0.285 0.000 1.332 35 F CB 0.907 39.487 39.000 -0.700 0.000 0.986 35 F HN -0.027 nan 8.300 nan 0.000 0.524 36 K N -0.685 119.722 120.400 0.012 0.000 3.446 36 K HA -0.248 4.077 4.320 0.007 0.000 0.312 36 K C -0.983 175.424 176.600 -0.322 0.000 1.329 36 K CA 0.734 56.956 56.287 -0.108 0.000 0.935 36 K CB -2.454 29.988 32.500 -0.096 0.000 1.281 36 K HN 0.509 nan 8.250 nan 0.000 0.457 37 H N -1.199 117.909 119.070 0.063 0.000 3.038 37 H HA 0.482 5.042 4.556 0.006 0.000 0.362 37 H C -0.457 174.992 175.328 0.202 0.000 1.167 37 H CA -0.842 55.305 56.048 0.165 0.000 1.197 37 H CB 1.735 31.682 29.762 0.309 0.000 1.840 37 H HN 0.052 nan 8.280 nan 0.000 0.540 38 R N 2.898 123.576 120.500 0.297 0.000 2.514 38 R HA 0.426 4.770 4.340 0.007 0.000 0.301 38 R C -1.268 175.187 176.300 0.260 0.000 0.962 38 R CA -0.729 55.516 56.100 0.242 0.000 0.882 38 R CB 0.929 31.311 30.300 0.136 0.000 1.143 38 R HN 0.670 nan 8.270 nan 0.000 0.452 39 L N 2.328 123.704 121.223 0.255 0.000 2.305 39 L HA 0.275 4.619 4.340 0.007 0.000 0.281 39 L C 0.434 177.380 176.870 0.127 0.000 1.085 39 L CA -0.212 54.722 54.840 0.157 0.000 0.813 39 L CB 1.552 43.682 42.059 0.117 0.000 1.157 39 L HN 0.543 nan 8.230 nan 0.000 0.436 40 S N 3.949 119.711 115.700 0.103 0.000 2.502 40 S HA 0.706 5.181 4.470 0.007 0.000 0.304 40 S C -0.969 173.686 174.600 0.091 0.000 1.097 40 S CA -0.640 57.617 58.200 0.096 0.000 1.045 40 S CB 0.969 64.221 63.200 0.086 0.000 1.019 40 S HN 0.321 nan 8.310 nan 0.000 0.481 41 L N 4.129 125.413 121.223 0.101 0.000 2.356 41 L HA 0.623 4.967 4.340 0.007 0.000 0.277 41 L C -0.148 176.791 176.870 0.115 0.000 0.996 41 L CA -0.156 54.750 54.840 0.110 0.000 0.822 41 L CB 1.411 43.546 42.059 0.127 0.000 1.256 41 L HN 0.737 nan 8.230 nan 0.000 0.413 42 T N 3.391 118.013 114.554 0.114 0.000 2.881 42 T HA 0.447 4.801 4.350 0.007 0.000 0.290 42 T C -0.884 173.921 174.700 0.175 0.000 1.000 42 T CA -0.361 61.804 62.100 0.108 0.000 0.978 42 T CB 1.564 70.458 68.868 0.043 0.000 0.997 42 T HN 0.246 nan 8.240 nan 0.000 0.443 43 F N 3.793 123.773 119.950 0.049 0.000 2.415 43 F HA 0.622 5.156 4.527 0.012 0.000 0.348 43 F C -0.040 175.788 175.800 0.047 0.000 1.119 43 F CA -0.598 57.459 58.000 0.094 0.000 1.069 43 F CB 1.017 40.135 39.000 0.195 0.000 1.124 43 F HN 0.515 nan 8.300 nan 0.000 0.472 44 Q N 5.618 125.065 119.800 -0.589 0.000 2.347 44 Q HA 0.685 5.030 4.340 0.007 0.000 0.271 44 Q C -2.262 173.427 176.000 -0.518 0.000 1.064 44 Q CA -0.882 54.648 55.803 -0.454 0.000 0.800 44 Q CB 2.415 31.018 28.738 -0.226 0.000 1.304 44 Q HN 0.614 nan 8.270 nan 0.000 0.438 45 V N 2.997 122.754 119.914 -0.263 0.000 2.483 45 V HA 0.430 4.554 4.120 0.007 0.000 0.297 45 V C -0.472 175.633 176.094 0.018 0.000 1.027 45 V CA -0.569 61.687 62.300 -0.074 0.000 0.855 45 V CB 1.859 33.739 31.823 0.095 0.000 0.995 45 V HN 0.900 nan 8.190 nan 0.000 0.424 46 T N 4.579 119.134 114.554 0.002 0.000 2.875 46 T HA 0.698 5.052 4.350 0.007 0.000 0.284 46 T C -0.541 174.177 174.700 0.031 0.000 0.995 46 T CA -0.448 61.652 62.100 0.000 0.000 1.060 46 T CB 1.620 70.465 68.868 -0.039 0.000 0.967 46 T HN 0.663 nan 8.240 nan 0.000 0.476 47 Q N 1.244 121.057 119.800 0.022 0.000 2.426 47 Q HA 0.349 4.693 4.340 0.007 0.000 0.278 47 Q C -1.055 174.938 176.000 -0.012 0.000 1.007 47 Q CA -0.786 55.019 55.803 0.002 0.000 0.850 47 Q CB 1.655 30.394 28.738 0.002 0.000 1.427 47 Q HN 0.603 nan 8.270 nan 0.000 0.391 48 K N 0.777 121.164 120.400 -0.021 0.000 2.527 48 K HA 0.001 4.325 4.320 0.007 0.000 0.278 48 K C 0.075 176.675 176.600 0.001 0.000 0.981 48 K CA 0.987 57.269 56.287 -0.008 0.000 1.009 48 K CB 0.463 32.959 32.500 -0.007 0.000 0.895 48 K HN 0.755 nan 8.250 nan 0.000 0.493 49 T N 3.252 117.817 114.554 0.018 0.000 2.915 49 T HA -0.191 4.163 4.350 0.007 0.000 0.269 49 T C 1.569 176.304 174.700 0.058 0.000 1.071 49 T CA 1.608 63.729 62.100 0.035 0.000 1.132 49 T CB -0.138 68.754 68.868 0.040 0.000 0.878 49 T HN 0.793 nan 8.240 nan 0.000 0.479 50 Q N 1.246 121.084 119.800 0.063 0.000 2.297 50 Q HA -0.089 4.255 4.340 0.007 0.000 0.208 50 Q C 1.595 177.692 176.000 0.162 0.000 0.981 50 Q CA 1.243 57.111 55.803 0.108 0.000 0.876 50 Q CB -0.237 28.557 28.738 0.094 0.000 0.921 50 Q HN 0.369 nan 8.270 nan 0.000 0.446 51 R N 0.188 120.715 120.500 0.046 0.000 2.552 51 R HA 0.235 4.580 4.340 0.007 0.000 0.314 51 R C 1.479 177.590 176.300 -0.316 0.000 1.041 51 R CA -0.256 55.748 56.100 -0.161 0.000 1.076 51 R CB 0.174 30.331 30.300 -0.238 0.000 1.290 51 R HN 0.225 nan 8.270 nan 0.000 0.563 52 R N 1.544 122.013 120.500 -0.052 0.000 2.127 52 R HA -0.151 4.193 4.340 0.007 0.000 0.238 52 R C 1.736 178.041 176.300 0.009 0.000 1.134 52 R CA 1.716 57.814 56.100 -0.003 0.000 0.975 52 R CB -0.089 30.257 30.300 0.077 0.000 0.865 52 R HN 0.494 nan 8.270 nan 0.000 0.447 53 W N -0.259 121.101 121.300 0.100 0.000 2.331 53 W HA -0.253 4.412 4.660 0.008 0.000 0.291 53 W C 1.414 177.987 176.519 0.090 0.000 1.214 53 W CA 0.324 57.716 57.345 0.079 0.000 1.228 53 W CB -1.190 28.309 29.460 0.065 0.000 1.135 53 W HN 0.050 nan 8.180 nan 0.000 0.537 54 F N 1.976 121.364 119.950 -0.936 0.000 2.206 54 F HA -0.060 4.471 4.527 0.007 0.000 0.298 54 F C 2.376 177.940 175.800 -0.394 0.000 1.090 54 F CA 1.880 59.328 58.000 -0.920 0.000 1.323 54 F CB -0.523 37.692 39.000 -1.308 0.000 1.028 54 F HN -0.262 nan 8.300 nan 0.000 0.492 55 L N -0.327 120.842 121.223 -0.089 0.000 2.072 55 L HA -0.154 4.190 4.340 0.007 0.000 0.205 55 L C 2.109 178.958 176.870 -0.035 0.000 1.079 55 L CA 1.022 55.839 54.840 -0.038 0.000 0.752 55 L CB -0.878 41.228 42.059 0.078 0.000 0.906 55 L HN 0.016 nan 8.230 nan 0.000 0.436 56 D N 0.731 121.144 120.400 0.022 0.000 2.104 56 D HA -0.191 4.453 4.640 0.007 0.000 0.194 56 D C 2.150 178.450 176.300 0.000 0.000 0.994 56 D CA 1.259 55.295 54.000 0.059 0.000 0.830 56 D CB -0.098 40.768 40.800 0.111 0.000 0.959 56 D HN 0.245 nan 8.370 nan 0.000 0.452 57 K N 0.189 120.563 120.400 -0.043 0.000 2.152 57 K HA -0.095 4.229 4.320 0.007 0.000 0.206 57 K C 2.291 178.766 176.600 -0.207 0.000 1.048 57 K CA 0.529 56.750 56.287 -0.110 0.000 0.933 57 K CB -0.141 32.275 32.500 -0.140 0.000 0.721 57 K HN 0.195 nan 8.250 nan 0.000 0.447 58 L N 0.489 121.522 121.223 -0.317 0.000 2.083 58 L HA -0.186 4.158 4.340 0.007 0.000 0.209 58 L C 2.303 178.968 176.870 -0.341 0.000 1.083 58 L CA 0.844 55.427 54.840 -0.428 0.000 0.752 58 L CB -0.509 41.091 42.059 -0.764 0.000 0.899 58 L HN -0.004 nan 8.230 nan 0.000 0.433 59 V N 0.082 119.916 119.914 -0.134 0.000 2.332 59 V HA -0.346 3.778 4.120 0.007 0.000 0.248 59 V C 2.173 178.280 176.094 0.022 0.000 1.055 59 V CA 2.269 64.625 62.300 0.095 0.000 1.038 59 V CB -0.545 31.381 31.823 0.172 0.000 0.651 59 V HN 0.491 nan 8.190 nan 0.000 0.450 60 D N -0.161 120.222 120.400 -0.028 0.000 2.097 60 D HA -0.177 4.467 4.640 0.007 0.000 0.195 60 D C 2.166 178.419 176.300 -0.078 0.000 0.989 60 D CA 1.620 55.597 54.000 -0.037 0.000 0.827 60 D CB -0.025 40.748 40.800 -0.046 0.000 0.966 60 D HN 0.577 nan 8.370 nan 0.000 0.456 61 E N -0.402 119.700 120.200 -0.163 0.000 2.046 61 E HA -0.060 4.294 4.350 0.007 0.000 0.190 61 E C 2.310 178.817 176.600 -0.155 0.000 0.982 61 E CA 0.657 56.876 56.400 -0.301 0.000 0.800 61 E CB 0.048 29.395 29.700 -0.588 0.000 0.756 61 E HN 0.408 nan 8.360 nan 0.000 0.449 62 I N -0.298 120.218 120.570 -0.090 0.000 2.500 62 I HA -0.042 4.132 4.170 0.007 0.000 0.252 62 I C 1.679 177.920 176.117 0.207 0.000 1.142 62 I CA 0.850 62.162 61.300 0.020 0.000 1.451 62 I CB -0.089 37.762 38.000 -0.247 0.000 1.093 62 I HN 0.329 nan 8.210 nan 0.000 0.430 63 G N 1.139 110.003 108.800 0.108 0.000 2.176 63 G HA2 -0.215 3.749 3.960 0.007 0.000 0.253 63 G HA3 -0.215 3.749 3.960 0.007 0.000 0.253 63 G C 0.060 175.031 174.900 0.119 0.000 0.979 63 G CA 0.218 45.381 45.100 0.105 0.000 0.641 63 G HN 0.336 nan 8.290 nan 0.000 0.530 64 V N -1.190 118.815 119.914 0.151 0.000 3.232 64 V HA 0.929 5.053 4.120 0.007 0.000 0.303 64 V C 0.548 176.764 176.094 0.204 0.000 1.311 64 V CA 1.244 63.637 62.300 0.155 0.000 1.061 64 V CB 1.726 33.634 31.823 0.141 0.000 1.085 64 V HN 2.421 nan 8.190 nan 0.000 0.447 65 G N 1.779 110.671 108.800 0.152 0.000 2.710 65 G HA2 0.201 4.165 3.960 0.007 0.000 0.668 65 G HA3 0.201 4.165 3.960 0.007 0.000 0.668 65 G C -1.382 173.594 174.900 0.126 0.000 1.320 65 G CA 0.380 45.492 45.100 0.019 0.000 0.860 65 G HN 2.441 nan 8.290 nan 0.000 0.538 66 Y N -3.491 116.690 120.300 -0.198 0.000 2.638 66 Y HA 0.782 5.335 4.550 0.004 0.000 0.335 66 Y C -0.476 175.385 175.900 -0.066 0.000 1.155 66 Y CA -1.464 56.601 58.100 -0.058 0.000 1.046 66 Y CB 1.030 39.463 38.460 -0.044 0.000 1.303 66 Y HN 0.904 nan 8.280 nan 0.000 0.460 67 V N 2.331 122.328 119.914 0.138 0.000 2.555 67 V HA 0.720 4.845 4.120 0.007 0.000 0.302 67 V C -0.689 175.495 176.094 0.150 0.000 1.038 67 V CA -0.670 61.672 62.300 0.071 0.000 0.887 67 V CB 1.523 33.419 31.823 0.122 0.000 0.991 67 V HN 0.797 nan 8.190 nan 0.000 0.434 68 R N 2.234 122.782 120.500 0.080 0.000 2.621 68 R HA 0.572 4.916 4.340 0.007 0.000 0.292 68 R C -1.368 174.970 176.300 0.063 0.000 0.969 68 R CA -0.397 55.773 56.100 0.117 0.000 0.887 68 R CB 1.532 31.913 30.300 0.134 0.000 1.180 68 R HN 0.684 nan 8.270 nan 0.000 0.450 69 D N 1.231 121.669 120.400 0.063 0.000 2.210 69 D HA 0.454 5.099 4.640 0.007 0.000 0.249 69 D C -0.886 175.436 176.300 0.036 0.000 1.062 69 D CA 0.212 54.239 54.000 0.045 0.000 0.891 69 D CB 1.675 42.502 40.800 0.046 0.000 1.186 69 D HN 0.460 nan 8.370 nan 0.000 0.432 70 S N 0.513 116.228 115.700 0.026 0.000 2.668 70 S HA 0.623 5.097 4.470 0.007 0.000 0.277 70 S C 0.644 175.254 174.600 0.016 0.000 1.170 70 S CA -0.460 57.752 58.200 0.021 0.000 0.994 70 S CB 1.702 64.912 63.200 0.016 0.000 1.051 70 S HN 0.737 nan 8.310 nan 0.000 0.484 71 G N 3.437 112.246 108.800 0.016 0.000 2.665 71 G HA2 -0.375 3.589 3.960 0.007 0.000 0.326 71 G HA3 -0.375 3.589 3.960 0.007 0.000 0.326 71 G C 1.040 175.949 174.900 0.015 0.000 1.231 71 G CA 1.057 46.165 45.100 0.013 0.000 0.992 71 G HN 1.661 nan 8.290 nan 0.000 0.549 72 S N -0.079 115.628 115.700 0.012 0.000 2.540 72 S HA 0.531 5.005 4.470 0.007 0.000 0.218 72 S C 0.663 175.271 174.600 0.012 0.000 0.977 72 S CA 0.921 59.129 58.200 0.013 0.000 0.918 72 S CB 0.021 63.227 63.200 0.010 0.000 0.806 72 S HN 2.109 nan 8.310 nan 0.000 0.496 73 V N -2.114 117.806 119.914 0.010 0.000 3.074 73 V HA 0.912 5.036 4.120 0.007 0.000 0.314 73 V C -0.650 175.451 176.094 0.013 0.000 1.117 73 V CA -0.701 61.604 62.300 0.007 0.000 1.014 73 V CB 1.725 33.546 31.823 -0.003 0.000 1.057 73 V HN 0.184 nan 8.190 nan 0.000 0.438 74 S N 1.701 117.409 115.700 0.014 0.000 2.634 74 S HA 0.723 5.198 4.470 0.007 0.000 0.296 74 S C -0.899 173.709 174.600 0.012 0.000 1.104 74 S CA -0.748 57.465 58.200 0.021 0.000 0.920 74 S CB 1.582 64.802 63.200 0.035 0.000 1.111 74 S HN 0.954 nan 8.310 nan 0.000 0.493 75 N N 0.226 118.927 118.700 0.001 0.000 2.336 75 N HA 0.335 5.079 4.740 0.007 0.000 0.290 75 N C -1.858 173.624 175.510 -0.047 0.000 1.058 75 N CA -0.575 52.458 53.050 -0.028 0.000 0.865 75 N CB 1.429 39.870 38.487 -0.077 0.000 1.581 75 N HN 0.638 nan 8.380 nan 0.000 0.480 76 Y N 2.961 123.182 120.300 -0.132 0.000 2.335 76 Y HA 0.587 5.140 4.550 0.006 0.000 0.331 76 Y C -0.871 174.864 175.900 -0.275 0.000 1.094 76 Y CA -0.099 57.893 58.100 -0.180 0.000 1.253 76 Y CB 0.426 38.821 38.460 -0.108 0.000 1.203 76 Y HN 0.430 nan 8.280 nan 0.000 0.508 77 I N 7.419 127.281 120.570 -1.180 0.000 2.533 77 I HA 0.304 4.478 4.170 0.007 0.000 0.290 77 I C -1.637 173.901 176.117 -0.965 0.000 1.056 77 I CA -1.013 59.729 61.300 -0.930 0.000 1.057 77 I CB 2.001 39.472 38.000 -0.881 0.000 1.240 77 I HN 0.509 nan 8.210 nan 0.000 0.423 78 L N 5.186 126.155 121.223 -0.423 0.000 2.404 78 L HA 0.529 4.873 4.340 0.007 0.000 0.272 78 L C -0.134 176.760 176.870 0.041 0.000 0.980 78 L CA 0.621 55.380 54.840 -0.134 0.000 0.836 78 L CB 1.799 43.907 42.059 0.081 0.000 1.238 78 L HN 0.576 nan 8.230 nan 0.000 0.408 79 S N 2.004 117.741 115.700 0.062 0.000 2.687 79 S HA 0.183 4.658 4.470 0.007 0.000 0.247 79 S C 0.241 174.910 174.600 0.116 0.000 1.050 79 S CA -0.283 57.978 58.200 0.102 0.000 1.063 79 S CB 0.251 63.509 63.200 0.098 0.000 1.039 79 S HN 0.696 nan 8.310 nan 0.000 0.580 80 E N 2.529 122.798 120.200 0.115 0.000 2.299 80 E HA 0.072 4.426 4.350 0.007 0.000 0.272 80 E C 0.710 177.385 176.600 0.125 0.000 1.043 80 E CA -0.226 56.241 56.400 0.111 0.000 0.895 80 E CB 0.269 30.032 29.700 0.105 0.000 1.011 80 E HN 0.025 nan 8.360 nan 0.000 0.432 81 I N 5.186 125.826 120.570 0.118 0.000 2.163 81 I HA -0.273 3.901 4.170 0.007 0.000 0.243 81 I C 2.227 178.436 176.117 0.153 0.000 1.085 81 I CA 1.614 62.995 61.300 0.134 0.000 1.347 81 I CB -0.950 37.116 38.000 0.110 0.000 1.044 81 I HN 0.659 nan 8.210 nan 0.000 0.408 82 K N 0.884 121.358 120.400 0.124 0.000 2.031 82 K HA -0.085 4.240 4.320 0.007 0.000 0.205 82 K C -0.593 176.113 176.600 0.176 0.000 1.049 82 K CA 1.144 57.505 56.287 0.123 0.000 0.939 82 K CB -0.788 31.759 32.500 0.078 0.000 0.717 82 K HN 0.150 nan 8.250 nan 0.000 0.438 83 P HA -0.159 nan 4.420 nan 0.000 0.218 83 P C 1.367 178.817 177.300 0.252 0.000 1.149 83 P CA 0.843 64.064 63.100 0.203 0.000 0.817 83 P CB -0.011 31.792 31.700 0.171 0.000 0.785 84 L N -0.702 120.656 121.223 0.225 0.000 2.056 84 L HA -0.141 4.203 4.340 0.007 0.000 0.207 84 L C 2.550 179.566 176.870 0.243 0.000 1.078 84 L CA 1.904 56.888 54.840 0.240 0.000 0.749 84 L CB -1.602 40.581 42.059 0.206 0.000 0.901 84 L HN 0.021 nan 8.230 nan 0.000 0.433 85 H N -0.495 118.662 119.070 0.144 0.000 2.321 85 H HA -0.201 4.359 4.556 0.007 0.000 0.300 85 H C 2.053 177.448 175.328 0.111 0.000 1.087 85 H CA 2.030 58.142 56.048 0.107 0.000 1.319 85 H CB -0.018 29.797 29.762 0.087 0.000 1.379 85 H HN 0.489 nan 8.280 nan 0.000 0.501 86 N N 0.112 118.995 118.700 0.306 0.000 2.120 86 N HA -0.188 4.556 4.740 0.007 0.000 0.188 86 N C 1.987 177.657 175.510 0.266 0.000 1.024 86 N CA 1.493 54.700 53.050 0.262 0.000 0.852 86 N CB -0.662 37.978 38.487 0.256 0.000 1.003 86 N HN 0.268 nan 8.380 nan 0.000 0.424 87 F N 0.801 120.849 119.950 0.164 0.000 2.084 87 F HA 0.036 4.568 4.527 0.008 0.000 0.296 87 F C 1.882 177.633 175.800 -0.082 0.000 1.111 87 F CA 1.241 59.288 58.000 0.078 0.000 1.224 87 F CB -0.457 38.495 39.000 -0.079 0.000 0.991 87 F HN 0.062 nan 8.300 nan 0.000 0.471 88 L N -0.479 120.586 121.223 -0.264 0.000 2.141 88 L HA -0.198 4.146 4.340 0.007 0.000 0.209 88 L C 2.337 179.004 176.870 -0.337 0.000 1.094 88 L CA 1.563 56.160 54.840 -0.406 0.000 0.763 88 L CB -1.105 40.836 42.059 -0.196 0.000 0.908 88 L HN 0.176 nan 8.230 nan 0.000 0.437 89 T N -0.626 113.771 114.554 -0.260 0.000 2.684 89 T HA -0.264 4.091 4.350 0.007 0.000 0.267 89 T C 1.872 176.473 174.700 -0.166 0.000 1.036 89 T CA 1.526 63.501 62.100 -0.208 0.000 1.148 89 T CB -0.135 68.655 68.868 -0.130 0.000 0.863 89 T HN 0.429 nan 8.240 nan 0.000 0.436 90 Q N -0.275 119.449 119.800 -0.126 0.000 2.187 90 Q HA 0.135 4.479 4.340 0.007 0.000 0.199 90 Q C 2.228 178.149 176.000 -0.132 0.000 0.957 90 Q CA 0.583 56.354 55.803 -0.053 0.000 0.857 90 Q CB -0.135 28.691 28.738 0.146 0.000 0.929 90 Q HN 0.316 nan 8.270 nan 0.000 0.453 91 L N 0.925 121.929 121.223 -0.365 0.000 2.131 91 L HA -0.138 4.206 4.340 0.007 0.000 0.206 91 L C 2.423 179.158 176.870 -0.224 0.000 1.087 91 L CA 1.492 56.114 54.840 -0.364 0.000 0.767 91 L CB -0.406 41.162 42.059 -0.819 0.000 0.917 91 L HN 0.155 nan 8.230 nan 0.000 0.441 92 Q N 0.378 120.015 119.800 -0.272 0.000 2.173 92 Q HA -0.200 4.144 4.340 0.007 0.000 0.208 92 Q C -0.594 175.258 176.000 -0.247 0.000 0.989 92 Q CA 2.414 58.084 55.803 -0.220 0.000 0.872 92 Q CB -1.456 27.158 28.738 -0.207 0.000 0.909 92 Q HN 0.353 nan 8.270 nan 0.000 0.420 93 P HA -0.085 nan 4.420 nan 0.000 0.225 93 P C 0.365 177.329 177.300 -0.559 0.000 1.148 93 P CA 1.071 63.844 63.100 -0.545 0.000 0.779 93 P CB -0.244 30.967 31.700 -0.816 0.000 0.780 94 F N -2.123 117.771 119.950 -0.093 0.000 2.731 94 F HA 0.203 4.734 4.527 0.007 0.000 0.298 94 F C 1.186 176.939 175.800 -0.078 0.000 1.106 94 F CA -0.449 57.504 58.000 -0.078 0.000 1.329 94 F CB -0.646 38.303 39.000 -0.084 0.000 1.100 94 F HN -0.252 nan 8.300 nan 0.000 0.592 95 L N 1.076 122.322 121.223 0.037 0.000 2.461 95 L HA 0.089 4.433 4.340 0.007 0.000 0.272 95 L C 1.194 178.058 176.870 -0.010 0.000 1.197 95 L CA 0.386 55.228 54.840 0.004 0.000 0.836 95 L CB 0.794 42.836 42.059 -0.027 0.000 1.105 95 L HN 0.111 nan 8.230 nan 0.000 0.477 96 K N 2.071 122.466 120.400 -0.009 0.000 2.462 96 K HA 0.234 4.558 4.320 0.007 0.000 0.201 96 K C 1.366 177.952 176.600 -0.022 0.000 1.268 96 K CA 0.171 56.448 56.287 -0.016 0.000 0.933 96 K CB 0.560 33.053 32.500 -0.012 0.000 1.162 96 K HN 0.501 nan 8.250 nan 0.000 0.527 97 L N 0.375 121.585 121.223 -0.022 0.000 2.470 97 L HA 0.139 4.484 4.340 0.007 0.000 0.219 97 L C 1.079 177.938 176.870 -0.018 0.000 1.071 97 L CA 0.661 55.487 54.840 -0.024 0.000 0.850 97 L CB 0.307 42.348 42.059 -0.031 0.000 1.040 97 L HN -0.046 nan 8.230 nan 0.000 0.475 98 K N -0.482 119.911 120.400 -0.011 0.000 2.478 98 K HA 0.099 4.423 4.320 0.007 0.000 0.205 98 K C 1.287 177.882 176.600 -0.009 0.000 1.033 98 K CA -0.141 56.147 56.287 0.001 0.000 1.091 98 K CB 0.787 33.304 32.500 0.029 0.000 0.844 98 K HN 0.099 nan 8.250 nan 0.000 0.507 99 Q N 1.731 121.514 119.800 -0.029 0.000 2.084 99 Q HA -0.140 4.204 4.340 0.007 0.000 0.202 99 Q C 1.353 177.320 176.000 -0.055 0.000 0.978 99 Q CA 1.598 57.370 55.803 -0.052 0.000 0.844 99 Q CB 0.264 28.965 28.738 -0.062 0.000 0.898 99 Q HN 0.188 nan 8.270 nan 0.000 0.426 100 K N -0.167 120.205 120.400 -0.046 0.000 2.057 100 K HA -0.188 4.136 4.320 0.007 0.000 0.206 100 K C 2.175 178.750 176.600 -0.042 0.000 1.050 100 K CA 1.541 57.797 56.287 -0.052 0.000 0.935 100 K CB 0.017 32.489 32.500 -0.046 0.000 0.715 100 K HN 0.174 nan 8.250 nan 0.000 0.439 101 Q N 0.382 120.170 119.800 -0.019 0.000 2.084 101 Q HA -0.122 4.222 4.340 0.007 0.000 0.202 101 Q C 2.051 178.053 176.000 0.002 0.000 0.978 101 Q CA 1.788 57.593 55.803 0.002 0.000 0.844 101 Q CB -0.277 28.475 28.738 0.024 0.000 0.898 101 Q HN 0.351 nan 8.270 nan 0.000 0.426 102 A N 0.808 123.621 122.820 -0.011 0.000 1.877 102 A HA -0.257 4.068 4.320 0.007 0.000 0.216 102 A C 1.739 179.285 177.584 -0.063 0.000 1.186 102 A CA 1.928 53.946 52.037 -0.031 0.000 0.620 102 A CB -0.797 18.160 19.000 -0.072 0.000 0.822 102 A HN 0.479 nan 8.150 nan 0.000 0.443 103 N N -0.417 118.235 118.700 -0.080 0.000 2.244 103 N HA -0.020 4.725 4.740 0.007 0.000 0.183 103 N C 1.601 177.051 175.510 -0.101 0.000 1.016 103 N CA 1.007 53.995 53.050 -0.103 0.000 0.866 103 N CB -0.241 38.178 38.487 -0.112 0.000 0.980 103 N HN 0.429 nan 8.380 nan 0.000 0.430 104 L N 0.251 121.424 121.223 -0.083 0.000 2.046 104 L HA -0.143 4.201 4.340 0.007 0.000 0.208 104 L C 2.121 178.992 176.870 0.003 0.000 1.077 104 L CA 0.777 55.571 54.840 -0.077 0.000 0.747 104 L CB -0.368 41.667 42.059 -0.040 0.000 0.896 104 L HN 0.068 nan 8.230 nan 0.000 0.432 105 V N 0.105 120.035 119.914 0.027 0.000 2.287 105 V HA -0.312 3.813 4.120 0.007 0.000 0.248 105 V C 2.396 178.535 176.094 0.076 0.000 1.053 105 V CA 1.763 64.106 62.300 0.072 0.000 1.027 105 V CB -0.417 31.452 31.823 0.076 0.000 0.646 105 V HN 0.342 nan 8.190 nan 0.000 0.447 106 L N -0.326 120.898 121.223 0.002 0.000 2.012 106 L HA -0.251 4.093 4.340 0.007 0.000 0.210 106 L C 2.600 179.536 176.870 0.110 0.000 1.073 106 L CA 2.101 56.940 54.840 -0.002 0.000 0.748 106 L CB -0.683 41.273 42.059 -0.171 0.000 0.891 106 L HN 0.304 nan 8.230 nan 0.000 0.431 107 K N 0.674 121.086 120.400 0.020 0.000 2.063 107 K HA -0.194 4.130 4.320 0.007 0.000 0.208 107 K C 2.083 178.793 176.600 0.184 0.000 1.048 107 K CA 1.467 57.748 56.287 -0.010 0.000 0.928 107 K CB -0.097 32.232 32.500 -0.285 0.000 0.713 107 K HN 0.209 nan 8.250 nan 0.000 0.442 108 I N 0.868 121.594 120.570 0.259 0.000 2.142 108 I HA -0.300 3.874 4.170 0.007 0.000 0.240 108 I C 2.244 178.512 176.117 0.252 0.000 1.078 108 I CA 1.210 62.732 61.300 0.370 0.000 1.343 108 I CB -0.245 37.923 38.000 0.281 0.000 1.046 108 I HN 0.187 nan 8.210 nan 0.000 0.405 109 I N 0.701 121.403 120.570 0.220 0.000 2.194 109 I HA -0.317 3.857 4.170 0.007 0.000 0.246 109 I C 2.352 178.563 176.117 0.156 0.000 1.093 109 I CA 1.653 63.074 61.300 0.200 0.000 1.355 109 I CB -0.449 37.720 38.000 0.282 0.000 1.046 109 I HN 0.287 nan 8.210 nan 0.000 0.413 110 E N 0.116 120.420 120.200 0.175 0.000 2.204 110 E HA -0.215 4.139 4.350 0.007 0.000 0.195 110 E C 1.902 178.579 176.600 0.129 0.000 0.990 110 E CA 0.785 57.253 56.400 0.113 0.000 0.821 110 E CB 0.067 29.843 29.700 0.127 0.000 0.750 110 E HN 0.432 nan 8.360 nan 0.000 0.477 111 Q N -0.182 119.735 119.800 0.194 0.000 2.356 111 Q HA 0.106 4.450 4.340 0.007 0.000 0.205 111 Q C 2.036 178.116 176.000 0.134 0.000 0.901 111 Q CA 0.121 56.038 55.803 0.189 0.000 0.938 111 Q CB 0.373 29.296 28.738 0.307 0.000 1.081 111 Q HN 0.367 nan 8.270 nan 0.000 0.517 112 L N 0.900 122.201 121.223 0.130 0.000 2.013 112 L HA -0.205 4.139 4.340 0.007 0.000 0.212 112 L C -0.505 176.434 176.870 0.114 0.000 1.073 112 L CA 1.670 56.584 54.840 0.124 0.000 0.753 112 L CB -1.861 40.270 42.059 0.120 0.000 0.890 112 L HN 0.138 nan 8.230 nan 0.000 0.432 113 P HA -0.180 nan 4.420 nan 0.000 0.216 113 P C 1.765 179.114 177.300 0.081 0.000 1.153 113 P CA 1.935 65.079 63.100 0.073 0.000 0.858 113 P CB -0.017 31.716 31.700 0.054 0.000 0.789 114 S N -1.537 114.215 115.700 0.088 0.000 2.501 114 S HA 0.180 4.654 4.470 0.007 0.000 0.220 114 S C 1.964 176.634 174.600 0.116 0.000 0.997 114 S CA 0.469 58.722 58.200 0.089 0.000 0.919 114 S CB -0.959 62.287 63.200 0.076 0.000 0.778 114 S HN 0.064 nan 8.310 nan 0.000 0.523 115 A N 1.871 124.772 122.820 0.135 0.000 1.972 115 A HA 0.152 4.477 4.320 0.007 0.000 0.219 115 A C 2.111 179.903 177.584 0.346 0.000 1.169 115 A CA 1.609 53.775 52.037 0.215 0.000 0.635 115 A CB -1.229 17.894 19.000 0.204 0.000 0.810 115 A HN 0.779 nan 8.150 nan 0.000 0.446 116 K N -0.639 119.901 120.400 0.233 0.000 2.968 116 K HA 0.484 4.808 4.320 0.007 0.000 0.249 116 K C 0.616 177.281 176.600 0.108 0.000 1.062 116 K CA 1.270 57.653 56.287 0.159 0.000 1.215 116 K CB -1.309 31.232 32.500 0.068 0.000 1.097 116 K HN 0.917 nan 8.250 nan 0.000 0.462 117 E N -1.180 119.156 120.200 0.226 0.000 2.566 117 E HA 0.298 4.653 4.350 0.007 0.000 0.193 117 E C 0.198 176.931 176.600 0.222 0.000 0.945 117 E CA 0.455 56.950 56.400 0.157 0.000 1.449 117 E CB -0.076 29.679 29.700 0.091 0.000 1.654 117 E HN 0.665 nan 8.360 nan 0.000 0.844 118 S N -0.048 115.823 115.700 0.285 0.000 2.614 118 S HA 0.532 5.006 4.470 0.007 0.000 0.275 118 S C -2.503 172.075 174.600 -0.037 0.000 1.161 118 S CA -0.750 57.555 58.200 0.175 0.000 0.969 118 S CB 2.027 65.270 63.200 0.070 0.000 1.059 118 S HN -0.084 nan 8.310 nan 0.000 0.482 119 P HA -0.160 nan 4.420 nan 0.000 0.217 119 P C 0.598 177.704 177.300 -0.324 0.000 1.158 119 P CA 1.589 64.282 63.100 -0.677 0.000 0.887 119 P CB 0.061 31.558 31.700 -0.338 0.000 0.792 120 D N -1.193 119.107 120.400 -0.167 0.000 2.183 120 D HA -0.120 4.524 4.640 0.007 0.000 0.203 120 D C 1.885 178.107 176.300 -0.130 0.000 0.969 120 D CA 1.046 54.972 54.000 -0.125 0.000 0.842 120 D CB -0.421 40.333 40.800 -0.077 0.000 0.957 120 D HN 0.104 nan 8.370 nan 0.000 0.484 121 K N 0.560 120.903 120.400 -0.095 0.000 2.062 121 K HA -0.071 4.253 4.320 0.007 0.000 0.205 121 K C 1.834 178.343 176.600 -0.152 0.000 1.051 121 K CA 0.486 56.708 56.287 -0.107 0.000 0.941 121 K CB -0.823 31.661 32.500 -0.025 0.000 0.719 121 K HN 0.051 nan 8.250 nan 0.000 0.440 122 F N 0.625 120.427 119.950 -0.247 0.000 2.069 122 F HA -0.206 4.325 4.527 0.006 0.000 0.298 122 F C 1.750 177.369 175.800 -0.302 0.000 1.113 122 F CA 1.300 59.148 58.000 -0.253 0.000 1.214 122 F CB -0.306 38.495 39.000 -0.332 0.000 0.978 122 F HN -0.010 nan 8.300 nan 0.000 0.474 123 L N 0.700 121.784 121.223 -0.232 0.000 2.042 123 L HA -0.260 4.084 4.340 0.007 0.000 0.210 123 L C 2.439 179.077 176.870 -0.387 0.000 1.076 123 L CA 2.256 56.922 54.840 -0.290 0.000 0.749 123 L CB -1.505 40.442 42.059 -0.187 0.000 0.893 123 L HN 0.378 nan 8.230 nan 0.000 0.432 124 E N -0.672 119.286 120.200 -0.404 0.000 2.077 124 E HA -0.179 4.175 4.350 0.007 0.000 0.193 124 E C 2.198 178.198 176.600 -0.999 0.000 0.989 124 E CA 1.384 57.466 56.400 -0.529 0.000 0.800 124 E CB 0.170 29.610 29.700 -0.434 0.000 0.746 124 E HN 0.268 nan 8.360 nan 0.000 0.452 125 V N 0.590 119.885 119.914 -1.032 0.000 2.407 125 V HA -0.308 3.816 4.120 0.007 0.000 0.248 125 V C 2.486 178.161 176.094 -0.699 0.000 1.055 125 V CA 1.545 63.144 62.300 -1.167 0.000 1.049 125 V CB -0.444 30.958 31.823 -0.702 0.000 0.662 125 V HN 0.548 nan 8.190 nan 0.000 0.455 126 C N 0.684 119.604 119.300 -0.634 0.000 2.422 126 C HA -0.152 4.312 4.460 0.007 0.000 0.279 126 C C 3.098 177.935 174.990 -0.255 0.000 1.305 126 C CA 1.701 60.457 59.018 -0.437 0.000 1.757 126 C CB -1.355 26.105 27.740 -0.466 0.000 1.962 126 C HN 0.793 nan 8.230 nan 0.000 0.499 127 T N -2.307 112.083 114.554 -0.274 0.000 2.951 127 T HA -0.139 4.215 4.350 0.007 0.000 0.268 127 T C 1.445 176.205 174.700 0.101 0.000 1.073 127 T CA 1.039 63.087 62.100 -0.087 0.000 1.134 127 T CB -0.326 68.510 68.868 -0.053 0.000 0.884 127 T HN 0.587 nan 8.240 nan 0.000 0.479 128 W N 1.290 122.543 121.300 -0.078 0.000 2.402 128 W HA 0.182 4.846 4.660 0.006 0.000 0.286 128 W C 2.366 178.854 176.519 -0.051 0.000 1.221 128 W CA -0.788 56.524 57.345 -0.056 0.000 1.257 128 W CB -1.383 28.048 29.460 -0.049 0.000 1.120 128 W HN 0.167 nan 8.180 nan 0.000 0.551 129 V N 0.915 120.904 119.914 0.126 0.000 2.343 129 V HA -0.281 3.843 4.120 0.007 0.000 0.247 129 V C 2.032 178.150 176.094 0.041 0.000 1.051 129 V CA 2.236 64.570 62.300 0.056 0.000 1.036 129 V CB -0.900 30.914 31.823 -0.015 0.000 0.654 129 V HN -0.024 nan 8.190 nan 0.000 0.451 130 D N -0.156 120.258 120.400 0.023 0.000 2.133 130 D HA -0.225 4.420 4.640 0.007 0.000 0.195 130 D C 2.310 178.632 176.300 0.035 0.000 0.997 130 D CA 1.413 55.424 54.000 0.018 0.000 0.840 130 D CB -0.247 40.557 40.800 0.008 0.000 0.947 130 D HN 0.538 nan 8.370 nan 0.000 0.452 131 Q N -0.217 119.621 119.800 0.063 0.000 2.119 131 Q HA -0.030 4.315 4.340 0.007 0.000 0.201 131 Q C 2.439 178.458 176.000 0.032 0.000 0.972 131 Q CA 0.588 56.420 55.803 0.048 0.000 0.847 131 Q CB 0.058 28.832 28.738 0.060 0.000 0.903 131 Q HN 0.352 nan 8.270 nan 0.000 0.433 132 I N 0.419 121.014 120.570 0.043 0.000 2.252 132 I HA -0.271 3.903 4.170 0.007 0.000 0.245 132 I C 2.381 178.512 176.117 0.023 0.000 1.102 132 I CA 0.948 62.268 61.300 0.032 0.000 1.385 132 I CB -0.378 37.651 38.000 0.047 0.000 1.064 132 I HN 0.167 nan 8.210 nan 0.000 0.414 133 A N 0.773 123.607 122.820 0.023 0.000 1.902 133 A HA -0.179 4.146 4.320 0.007 0.000 0.217 133 A C 2.548 180.138 177.584 0.009 0.000 1.181 133 A CA 1.875 53.921 52.037 0.015 0.000 0.623 133 A CB -0.843 18.165 19.000 0.013 0.000 0.818 133 A HN 0.435 nan 8.150 nan 0.000 0.443 134 A N -0.186 122.640 122.820 0.010 0.000 1.883 134 A HA -0.078 4.246 4.320 0.007 0.000 0.217 134 A C 2.160 179.744 177.584 0.000 0.000 1.186 134 A CA 1.578 53.618 52.037 0.004 0.000 0.624 134 A CB -0.651 18.352 19.000 0.005 0.000 0.822 134 A HN 0.481 nan 8.150 nan 0.000 0.444 135 L N -0.225 120.998 121.223 0.001 0.000 2.083 135 L HA -0.136 4.209 4.340 0.007 0.000 0.209 135 L C 0.830 177.697 176.870 -0.005 0.000 1.083 135 L CA 0.354 55.191 54.840 -0.004 0.000 0.752 135 L CB -0.719 41.337 42.059 -0.005 0.000 0.899 135 L HN 0.330 nan 8.230 nan 0.000 0.433 136 N N 0.164 118.864 118.700 -0.001 0.000 2.317 136 N HA -0.006 4.738 4.740 0.007 0.000 0.245 136 N C -0.188 175.317 175.510 -0.009 0.000 1.294 136 N CA -0.002 53.046 53.050 -0.004 0.000 0.924 136 N CB 0.178 38.665 38.487 0.001 0.000 1.186 136 N HN -0.042 nan 8.380 nan 0.000 0.495 137 D N -0.222 120.170 120.400 -0.013 0.000 2.713 137 D HA 0.010 4.655 4.640 0.007 0.000 0.229 137 D C -0.175 176.119 176.300 -0.011 0.000 1.136 137 D CA 0.144 54.135 54.000 -0.014 0.000 1.010 137 D CB -0.442 40.346 40.800 -0.020 0.000 1.084 137 D HN 0.173 nan 8.370 nan 0.000 0.495 138 S N 0.767 116.463 115.700 -0.006 0.000 2.531 138 S HA 0.129 4.603 4.470 0.007 0.000 0.279 138 S C 1.051 175.648 174.600 -0.004 0.000 1.305 138 S CA 0.096 58.294 58.200 -0.003 0.000 1.058 138 S CB 0.752 63.952 63.200 0.001 0.000 0.899 138 S HN 0.271 nan 8.310 nan 0.000 0.493 139 K N 1.446 121.844 120.400 -0.003 0.000 2.590 139 K HA 0.076 4.400 4.320 0.007 0.000 0.218 139 K C 0.548 177.148 176.600 -0.000 0.000 1.536 139 K CA 0.383 56.668 56.287 -0.003 0.000 1.013 139 K CB 0.734 33.231 32.500 -0.006 0.000 1.265 139 K HN 0.702 nan 8.250 nan 0.000 0.603 140 T N -1.274 113.281 114.554 0.002 0.000 3.288 140 T HA 0.271 4.626 4.350 0.007 0.000 0.293 140 T C 0.008 174.714 174.700 0.009 0.000 1.008 140 T CA -0.527 61.576 62.100 0.005 0.000 0.929 140 T CB 0.176 69.046 68.868 0.004 0.000 1.152 140 T HN -0.070 nan 8.240 nan 0.000 0.517 141 R N 1.117 121.623 120.500 0.009 0.000 2.438 141 R HA 0.409 4.753 4.340 0.007 0.000 0.287 141 R C 0.631 176.940 176.300 0.015 0.000 1.077 141 R CA -0.368 55.740 56.100 0.013 0.000 1.034 141 R CB 0.514 30.820 30.300 0.010 0.000 0.993 141 R HN -0.030 nan 8.270 nan 0.000 0.459 142 K N 1.417 121.831 120.400 0.022 0.000 2.412 142 K HA 0.124 4.448 4.320 0.007 0.000 0.201 142 K C -0.093 176.527 176.600 0.032 0.000 1.275 142 K CA 0.671 56.974 56.287 0.026 0.000 0.910 142 K CB 0.515 33.033 32.500 0.030 0.000 1.346 142 K HN 0.521 nan 8.250 nan 0.000 0.490 143 T N 3.102 117.681 114.554 0.041 0.000 2.743 143 T HA 0.301 4.656 4.350 0.007 0.000 0.292 143 T C 0.173 174.884 174.700 0.018 0.000 0.972 143 T CA -0.327 61.804 62.100 0.052 0.000 0.967 143 T CB 1.330 70.259 68.868 0.102 0.000 0.926 143 T HN 0.290 nan 8.240 nan 0.000 0.459 144 T N -1.020 113.530 114.554 -0.007 0.000 2.883 144 T HA 0.443 4.798 4.350 0.007 0.000 0.284 144 T C 1.761 176.413 174.700 -0.079 0.000 1.041 144 T CA -0.223 61.857 62.100 -0.034 0.000 1.007 144 T CB 1.279 70.134 68.868 -0.022 0.000 1.220 144 T HN 0.334 nan 8.240 nan 0.000 0.552 145 S N -0.197 115.446 115.700 -0.095 0.000 2.419 145 S HA -0.142 4.333 4.470 0.007 0.000 0.235 145 S C 1.518 176.055 174.600 -0.106 0.000 1.019 145 S CA 0.947 59.066 58.200 -0.135 0.000 0.982 145 S CB -0.691 62.426 63.200 -0.139 0.000 0.789 145 S HN 0.691 nan 8.310 nan 0.000 0.490 146 E N 1.399 121.559 120.200 -0.066 0.000 2.107 146 E HA -0.046 4.308 4.350 0.007 0.000 0.191 146 E C 2.256 178.836 176.600 -0.033 0.000 0.982 146 E CA 1.467 57.841 56.400 -0.044 0.000 0.809 146 E CB -0.949 28.736 29.700 -0.026 0.000 0.756 146 E HN 0.688 nan 8.360 nan 0.000 0.459 147 T N 1.390 115.927 114.554 -0.028 0.000 2.665 147 T HA -0.142 4.212 4.350 0.007 0.000 0.268 147 T C 2.188 176.877 174.700 -0.019 0.000 1.035 147 T CA 1.594 63.698 62.100 0.006 0.000 1.151 147 T CB -0.448 68.443 68.868 0.039 0.000 0.862 147 T HN -0.021 nan 8.240 nan 0.000 0.438 148 V N 1.551 121.371 119.914 -0.156 0.000 2.287 148 V HA -0.192 3.932 4.120 0.007 0.000 0.248 148 V C 2.610 178.667 176.094 -0.061 0.000 1.053 148 V CA 1.684 63.839 62.300 -0.242 0.000 1.027 148 V CB -0.679 30.968 31.823 -0.293 0.000 0.646 148 V HN 0.382 nan 8.190 nan 0.000 0.447 149 R N 0.524 120.988 120.500 -0.060 0.000 2.276 149 R HA -0.188 4.156 4.340 0.007 0.000 0.243 149 R C 1.916 178.211 176.300 -0.008 0.000 1.161 149 R CA 1.178 57.254 56.100 -0.040 0.000 1.007 149 R CB -0.499 29.773 30.300 -0.045 0.000 0.867 149 R HN 0.529 nan 8.270 nan 0.000 0.472 150 A N 0.753 123.583 122.820 0.018 0.000 2.326 150 A HA -0.108 4.216 4.320 0.007 0.000 0.204 150 A C 1.784 179.409 177.584 0.068 0.000 1.318 150 A CA 1.322 53.388 52.037 0.048 0.000 0.799 150 A CB -0.823 18.221 19.000 0.074 0.000 0.744 150 A HN 0.342 nan 8.150 nan 0.000 0.530 151 V N -4.197 115.744 119.914 0.045 0.000 3.444 151 V HA -0.075 4.049 4.120 0.007 0.000 0.271 151 V C 1.707 177.812 176.094 0.018 0.000 1.188 151 V CA 1.036 63.357 62.300 0.035 0.000 1.168 151 V CB -0.835 30.968 31.823 -0.033 0.000 0.810 151 V HN 0.291 nan 8.190 nan 0.000 0.500 152 L N 1.027 122.258 121.223 0.012 0.000 2.362 152 L HA 0.123 4.467 4.340 0.007 0.000 0.219 152 L C 0.824 177.703 176.870 0.015 0.000 1.134 152 L CA 0.881 55.725 54.840 0.007 0.000 0.807 152 L CB -1.126 40.934 42.059 0.003 0.000 0.927 152 L HN 0.529 nan 8.230 nan 0.000 0.447 153 D N 0.000 120.415 120.400 0.025 0.000 6.856 153 D HA 0.000 4.644 4.640 0.007 0.000 0.175 153 D CA 0.000 54.015 54.000 0.025 0.000 0.868 153 D CB 0.000 40.816 40.800 0.026 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683