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 1wcu_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSATYSVVYE TGKKLNSGFD NWGWDSKMSF KDNSLVLTAD PDEYGAISLK DATA SEQUENCE NLNSNYYGKG GcIYLQVKTE TEGLVKVQGV RGYDETEAFN VGSFRSSSDF DATA SEQUENCE TEYKFEVDDE YQFDRIIVQD GPASNIPIYM RYIIYSTGSc DDHILEHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.082 176.094 -0.020 0.000 1.182 2 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 2 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 3 S N 1.701 117.385 115.700 -0.027 0.000 2.606 3 S HA 0.616 5.086 4.470 -0.000 0.000 0.257 3 S C 0.704 175.256 174.600 -0.081 0.000 1.327 3 S CA 0.209 58.383 58.200 -0.043 0.000 0.984 3 S CB 0.966 64.144 63.200 -0.036 0.000 0.941 3 S HN 1.524 nan 8.310 nan 0.000 0.576 4 A N 1.524 124.267 122.820 -0.129 0.000 2.511 4 A HA 0.424 4.744 4.320 -0.000 0.000 0.242 4 A C 0.324 177.682 177.584 -0.377 0.000 1.069 4 A CA 0.075 51.947 52.037 -0.275 0.000 0.763 4 A CB -0.275 18.512 19.000 -0.354 0.000 1.001 4 A HN 0.625 nan 8.150 nan 0.000 0.498 5 T N 2.387 116.719 114.554 -0.369 0.000 2.823 5 T HA 0.564 4.914 4.350 -0.000 0.000 0.279 5 T C -1.071 173.424 174.700 -0.341 0.000 0.998 5 T CA 0.097 62.055 62.100 -0.237 0.000 0.994 5 T CB 0.609 69.457 68.868 -0.032 0.000 0.960 5 T HN 0.412 nan 8.240 nan 0.000 0.448 6 Y N 0.605 120.993 120.300 0.147 0.000 2.377 6 Y HA 0.518 5.068 4.550 -0.000 0.000 0.339 6 Y C 0.598 176.664 175.900 0.277 0.000 1.011 6 Y CA -0.966 57.260 58.100 0.210 0.000 1.093 6 Y CB 1.672 40.296 38.460 0.273 0.000 1.201 6 Y HN 0.479 nan 8.280 nan 0.000 0.455 7 S N 2.346 118.355 115.700 0.515 0.000 2.498 7 S HA 0.419 4.889 4.470 -0.000 0.000 0.324 7 S C -0.713 174.112 174.600 0.375 0.000 1.071 7 S CA -0.752 57.750 58.200 0.504 0.000 1.113 7 S CB 0.616 64.215 63.200 0.666 0.000 0.976 7 S HN 0.382 nan 8.310 nan 0.000 0.462 8 V N 5.111 125.194 119.914 0.282 0.000 2.353 8 V HA 0.138 4.258 4.120 -0.000 0.000 0.264 8 V C 1.061 177.119 176.094 -0.059 0.000 1.049 8 V CA -0.174 62.214 62.300 0.148 0.000 0.896 8 V CB 0.807 32.741 31.823 0.185 0.000 1.025 8 V HN 0.793 nan 8.190 nan 0.000 0.475 9 V N 4.505 124.279 119.914 -0.233 0.000 2.446 9 V HA 0.055 4.175 4.120 -0.000 0.000 0.244 9 V C 0.246 176.274 176.094 -0.109 0.000 1.039 9 V CA 1.085 63.002 62.300 -0.638 0.000 1.045 9 V CB -0.287 31.252 31.823 -0.473 0.000 0.681 9 V HN 0.807 nan 8.190 nan 0.000 0.459 10 Y N -0.804 119.444 120.300 -0.087 0.000 2.436 10 Y HA 0.376 4.926 4.550 -0.000 0.000 0.327 10 Y C 0.446 176.347 175.900 0.002 0.000 1.138 10 Y CA -0.703 57.393 58.100 -0.007 0.000 1.042 10 Y CB 1.570 40.042 38.460 0.021 0.000 1.302 10 Y HN 0.018 nan 8.280 nan 0.000 0.439 11 E N 1.997 121.777 120.200 -0.700 0.000 2.098 11 E HA 0.203 4.553 4.350 -0.000 0.000 0.196 11 E C -0.161 175.803 176.600 -1.059 0.000 0.955 11 E CA 0.845 56.917 56.400 -0.545 0.000 0.936 11 E CB 0.546 30.147 29.700 -0.165 0.000 1.054 11 E HN 0.694 nan 8.360 nan 0.000 0.482 12 T N -2.439 111.565 114.554 -0.916 0.000 2.654 12 T HA 0.644 4.994 4.350 -0.000 0.000 0.289 12 T C 0.426 174.907 174.700 -0.365 0.000 1.062 12 T CA -0.386 61.351 62.100 -0.605 0.000 1.041 12 T CB 1.707 70.392 68.868 -0.304 0.000 1.417 12 T HN 0.529 nan 8.240 nan 0.000 0.510 13 G N 0.487 109.279 108.800 -0.013 0.000 2.587 13 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.212 13 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.212 13 G C -0.240 174.758 174.900 0.163 0.000 1.327 13 G CA -0.058 45.067 45.100 0.043 0.000 0.898 13 G HN 0.866 nan 8.290 nan 0.000 0.551 14 K N 0.567 120.927 120.400 -0.068 0.000 2.455 14 K HA 0.199 4.519 4.320 -0.000 0.000 0.206 14 K C 0.529 176.497 176.600 -1.054 0.000 1.027 14 K CA 0.599 56.657 56.287 -0.383 0.000 1.113 14 K CB 0.346 32.750 32.500 -0.161 0.000 0.850 14 K HN 0.709 nan 8.250 nan 0.000 0.503 15 K N -0.144 119.855 120.400 -0.669 0.000 2.551 15 K HA 0.327 4.647 4.320 -0.000 0.000 0.269 15 K C -0.776 175.833 176.600 0.016 0.000 0.949 15 K CA -0.855 55.100 56.287 -0.554 0.000 0.849 15 K CB 1.259 33.612 32.500 -0.246 0.000 1.411 15 K HN -0.157 nan 8.250 nan 0.000 0.432 16 L N 1.859 123.186 121.223 0.174 0.000 2.483 16 L HA 0.085 4.425 4.340 -0.000 0.000 0.275 16 L C 0.518 177.531 176.870 0.239 0.000 1.220 16 L CA -0.505 54.529 54.840 0.323 0.000 0.833 16 L CB 0.042 42.289 42.059 0.314 0.000 1.102 16 L HN 0.613 nan 8.230 nan 0.000 0.490 17 N N 0.472 119.333 118.700 0.269 0.000 2.371 17 N HA -0.034 4.706 4.740 -0.000 0.000 0.243 17 N C -0.062 175.650 175.510 0.337 0.000 1.287 17 N CA -0.073 53.137 53.050 0.266 0.000 0.911 17 N CB 0.503 39.149 38.487 0.264 0.000 1.142 17 N HN 0.546 nan 8.380 nan 0.000 0.451 18 S N -0.273 115.553 115.700 0.211 0.000 2.563 18 S HA 0.253 4.723 4.470 -0.000 0.000 0.294 18 S C 1.137 175.745 174.600 0.013 0.000 1.279 18 S CA 0.727 58.991 58.200 0.106 0.000 1.069 18 S CB -0.665 62.571 63.200 0.059 0.000 0.828 18 S HN 0.776 nan 8.310 nan 0.000 0.497 19 G N 3.530 112.270 108.800 -0.100 0.000 2.137 19 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.237 19 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.237 19 G C -0.228 174.255 174.900 -0.695 0.000 1.002 19 G CA 0.138 45.024 45.100 -0.357 0.000 0.702 19 G HN 0.615 nan 8.290 nan 0.000 0.515 20 F N 0.019 119.963 119.950 -0.010 0.000 2.551 20 F HA 0.740 5.267 4.527 0.000 0.000 0.316 20 F C 0.034 175.837 175.800 0.004 0.000 1.089 20 F CA -1.164 56.824 58.000 -0.020 0.000 0.915 20 F CB 2.353 41.386 39.000 0.056 0.000 1.186 20 F HN 0.029 nan 8.300 nan 0.000 0.456 21 D N 0.701 121.166 120.400 0.109 0.000 2.596 21 D HA 0.228 4.868 4.640 -0.000 0.000 0.234 21 D C -1.626 174.730 176.300 0.093 0.000 1.181 21 D CA -0.676 53.393 54.000 0.116 0.000 0.856 21 D CB 1.755 42.641 40.800 0.143 0.000 1.498 21 D HN 0.408 nan 8.370 nan 0.000 0.446 22 N N 2.001 120.826 118.700 0.208 0.000 2.439 22 N HA 0.228 4.968 4.740 -0.000 0.000 0.249 22 N C -0.835 174.935 175.510 0.434 0.000 1.003 22 N CA -0.387 52.785 53.050 0.203 0.000 0.942 22 N CB 0.399 38.955 38.487 0.115 0.000 1.115 22 N HN 0.309 nan 8.380 nan 0.000 0.505 23 W N 2.962 124.307 121.300 0.075 0.000 2.764 23 W HA 0.487 5.147 4.660 -0.001 0.000 0.427 23 W C 1.014 177.628 176.519 0.159 0.000 0.896 23 W CA -1.128 56.283 57.345 0.110 0.000 2.307 23 W CB -0.281 29.257 29.460 0.130 0.000 1.192 23 W HN 0.508 nan 8.180 nan 0.000 0.731 24 G N 0.558 109.488 108.800 0.217 0.000 2.516 24 G HA2 0.406 4.366 3.960 -0.000 0.000 0.276 24 G HA3 0.406 4.366 3.960 -0.000 0.000 0.276 24 G C -1.209 173.795 174.900 0.173 0.000 1.390 24 G CA -0.277 44.803 45.100 -0.033 0.000 1.050 24 G HN 0.214 nan 8.290 nan 0.000 0.519 25 W N -3.740 117.551 121.300 -0.014 0.000 3.248 25 W HA 0.529 5.188 4.660 -0.000 0.000 0.311 25 W C -0.813 175.683 176.519 -0.039 0.000 1.258 25 W CA -0.827 56.503 57.345 -0.026 0.000 1.191 25 W CB 0.573 30.014 29.460 -0.032 0.000 1.389 25 W HN 0.579 nan 8.180 nan 0.000 0.561 26 D N 1.443 121.951 120.400 0.179 0.000 2.708 26 D HA -0.160 4.480 4.640 -0.000 0.000 0.236 26 D C 0.001 176.292 176.300 -0.016 0.000 1.146 26 D CA 2.104 56.165 54.000 0.101 0.000 0.662 26 D CB -1.344 39.573 40.800 0.195 0.000 1.059 26 D HN 0.762 nan 8.370 nan 0.000 0.428 27 S N -1.926 113.742 115.700 -0.053 0.000 2.636 27 S HA 0.679 5.149 4.470 -0.000 0.000 0.268 27 S C -1.330 173.218 174.600 -0.087 0.000 1.159 27 S CA -1.108 57.031 58.200 -0.102 0.000 0.815 27 S CB 3.213 66.296 63.200 -0.195 0.000 1.130 27 S HN -0.046 nan 8.310 nan 0.000 0.471 28 K N 0.999 121.335 120.400 -0.107 0.000 2.471 28 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 28 K C -1.288 175.216 176.600 -0.160 0.000 0.938 28 K CA -0.425 55.803 56.287 -0.099 0.000 0.796 28 K CB 1.937 34.391 32.500 -0.077 0.000 1.161 28 K HN 0.880 nan 8.250 nan 0.000 0.425 29 M N 2.602 122.104 119.600 -0.164 0.000 2.108 29 M HA 0.188 4.668 4.480 -0.000 0.000 0.354 29 M C -0.271 175.852 176.300 -0.294 0.000 1.229 29 M CA 0.089 55.226 55.300 -0.272 0.000 1.081 29 M CB 0.652 33.105 32.600 -0.245 0.000 1.606 29 M HN 0.756 nan 8.290 nan 0.000 0.467 30 S N 3.789 119.228 115.700 -0.435 0.000 2.740 30 S HA 0.772 5.242 4.470 -0.000 0.000 0.300 30 S C -1.117 173.078 174.600 -0.675 0.000 1.147 30 S CA -0.797 57.201 58.200 -0.338 0.000 0.871 30 S CB 1.462 64.581 63.200 -0.136 0.000 1.173 30 S HN 0.598 nan 8.310 nan 0.000 0.510 31 F N 0.675 120.616 119.950 -0.014 0.000 2.577 31 F HA 0.685 5.213 4.527 0.000 0.000 0.344 31 F C 0.027 175.866 175.800 0.064 0.000 1.145 31 F CA -0.408 57.603 58.000 0.019 0.000 0.996 31 F CB 1.881 40.904 39.000 0.038 0.000 1.248 31 F HN 0.724 nan 8.300 nan 0.000 0.447 32 K N 1.602 122.133 120.400 0.217 0.000 2.532 32 K HA 0.376 4.696 4.320 -0.000 0.000 0.265 32 K C -1.053 175.695 176.600 0.247 0.000 0.948 32 K CA -0.578 55.837 56.287 0.213 0.000 0.842 32 K CB 1.704 34.322 32.500 0.196 0.000 1.392 32 K HN 0.413 nan 8.250 nan 0.000 0.436 33 D N 1.992 122.493 120.400 0.168 0.000 2.751 33 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 33 D C -0.534 175.855 176.300 0.148 0.000 1.149 33 D CA 1.605 55.672 54.000 0.111 0.000 0.682 33 D CB -1.149 39.650 40.800 -0.001 0.000 1.068 33 D HN 0.814 nan 8.370 nan 0.000 0.429 34 N N -1.208 117.586 118.700 0.158 0.000 2.727 34 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 34 N C -1.326 174.297 175.510 0.187 0.000 1.048 34 N CA 1.440 54.577 53.050 0.144 0.000 0.714 34 N CB -0.626 37.897 38.487 0.060 0.000 0.959 34 N HN 0.382 nan 8.380 nan 0.000 0.544 35 S N -0.915 114.966 115.700 0.302 0.000 2.651 35 S HA 0.556 5.026 4.470 -0.000 0.000 0.279 35 S C -0.613 174.091 174.600 0.174 0.000 1.148 35 S CA -0.954 57.444 58.200 0.330 0.000 0.837 35 S CB 2.060 65.511 63.200 0.417 0.000 1.138 35 S HN 0.300 nan 8.310 nan 0.000 0.478 36 L N 2.163 123.248 121.223 -0.231 0.000 2.276 36 L HA 0.692 5.032 4.340 -0.000 0.000 0.286 36 L C -1.530 175.057 176.870 -0.472 0.000 1.061 36 L CA -0.452 53.965 54.840 -0.705 0.000 0.807 36 L CB 0.611 41.998 42.059 -1.120 0.000 1.177 36 L HN 0.473 nan 8.230 nan 0.000 0.429 37 V N 6.069 125.647 119.914 -0.560 0.000 2.409 37 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 37 V C -0.275 175.548 176.094 -0.451 0.000 1.020 37 V CA -0.665 61.352 62.300 -0.473 0.000 0.848 37 V CB 1.585 33.142 31.823 -0.443 0.000 0.990 37 V HN 0.606 nan 8.190 nan 0.000 0.430 38 L N 5.132 126.117 121.223 -0.398 0.000 2.264 38 L HA 0.702 5.042 4.340 -0.000 0.000 0.289 38 L C 0.105 176.804 176.870 -0.285 0.000 1.044 38 L CA 0.775 55.422 54.840 -0.321 0.000 0.807 38 L CB 1.393 43.275 42.059 -0.294 0.000 1.192 38 L HN 0.718 nan 8.230 nan 0.000 0.425 39 T N 5.527 119.942 114.554 -0.231 0.000 2.864 39 T HA 0.701 5.051 4.350 -0.000 0.000 0.310 39 T C 0.065 174.686 174.700 -0.131 0.000 1.040 39 T CA -0.241 61.755 62.100 -0.173 0.000 0.977 39 T CB 1.091 69.866 68.868 -0.154 0.000 0.976 39 T HN 0.899 nan 8.240 nan 0.000 0.459 40 A N 3.382 126.139 122.820 -0.105 0.000 2.462 40 A HA 0.396 4.716 4.320 -0.000 0.000 0.243 40 A C 0.362 177.919 177.584 -0.045 0.000 1.076 40 A CA -0.444 51.547 52.037 -0.076 0.000 0.773 40 A CB 0.092 19.068 19.000 -0.041 0.000 1.010 40 A HN 0.714 nan 8.150 nan 0.000 0.493 41 D N 1.861 122.245 120.400 -0.027 0.000 2.378 41 D HA 0.258 4.898 4.640 -0.000 0.000 0.238 41 D C -2.325 173.976 176.300 0.002 0.000 1.180 41 D CA -0.718 53.275 54.000 -0.010 0.000 0.895 41 D CB -0.127 40.676 40.800 0.005 0.000 1.192 41 D HN 0.231 nan 8.370 nan 0.000 0.438 42 P HA -0.038 nan 4.420 nan 0.000 0.261 42 P C -0.137 177.172 177.300 0.014 0.000 1.183 42 P CA 0.528 63.631 63.100 0.005 0.000 0.761 42 P CB 0.304 32.006 31.700 0.003 0.000 0.785 43 D N -0.412 119.997 120.400 0.015 0.000 3.077 43 D HA -0.154 4.486 4.640 -0.000 0.000 0.217 43 D C -0.090 176.234 176.300 0.040 0.000 1.162 43 D CA 1.237 55.249 54.000 0.020 0.000 0.943 43 D CB -0.642 40.166 40.800 0.013 0.000 1.122 43 D HN 0.472 nan 8.370 nan 0.000 0.413 44 E N -0.203 120.031 120.200 0.056 0.000 2.202 44 E HA 0.206 4.556 4.350 -0.000 0.000 0.272 44 E C -0.113 176.583 176.600 0.160 0.000 0.951 44 E CA -0.730 55.731 56.400 0.102 0.000 0.813 44 E CB 0.993 30.749 29.700 0.092 0.000 1.151 44 E HN 0.055 nan 8.360 nan 0.000 0.398 45 Y N 1.726 122.056 120.300 0.049 0.000 2.623 45 Y HA 0.300 4.850 4.550 0.000 0.000 0.341 45 Y C 0.231 176.180 175.900 0.081 0.000 1.292 45 Y CA -0.814 57.321 58.100 0.057 0.000 1.840 45 Y CB -0.344 38.164 38.460 0.079 0.000 1.865 45 Y HN 0.463 nan 8.280 nan 0.000 0.440 46 G N 1.831 110.640 108.800 0.014 0.000 2.476 46 G HA2 0.643 4.603 3.960 -0.000 0.000 0.286 46 G HA3 0.643 4.603 3.960 -0.000 0.000 0.286 46 G C -1.299 173.344 174.900 -0.428 0.000 1.177 46 G CA -0.150 44.837 45.100 -0.187 0.000 0.870 46 G HN 0.757 nan 8.290 nan 0.000 0.528 47 A N 0.490 122.849 122.820 -0.769 0.000 2.539 47 A HA 0.718 5.038 4.320 -0.000 0.000 0.296 47 A C -0.258 176.896 177.584 -0.718 0.000 1.073 47 A CA -0.750 50.759 52.037 -0.879 0.000 0.700 47 A CB 1.216 19.304 19.000 -1.521 0.000 1.296 47 A HN 1.274 nan 8.150 nan 0.000 0.405 48 I N -1.003 119.271 120.570 -0.493 0.000 2.566 48 I HA 0.806 4.976 4.170 -0.000 0.000 0.303 48 I C 0.035 175.958 176.117 -0.325 0.000 0.983 48 I CA -0.425 60.665 61.300 -0.350 0.000 1.235 48 I CB 1.985 39.837 38.000 -0.246 0.000 1.386 48 I HN 0.418 nan 8.210 nan 0.000 0.494 49 S N 5.913 121.523 115.700 -0.150 0.000 2.775 49 S HA 0.517 4.987 4.470 -0.000 0.000 0.277 49 S C -0.844 173.794 174.600 0.063 0.000 1.156 49 S CA -0.702 57.492 58.200 -0.010 0.000 1.081 49 S CB 0.487 63.771 63.200 0.140 0.000 1.054 49 S HN 0.603 nan 8.310 nan 0.000 0.482 50 L N 4.337 125.601 121.223 0.067 0.000 2.268 50 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 50 L C 0.123 177.100 176.870 0.177 0.000 1.064 50 L CA -0.758 54.149 54.840 0.112 0.000 0.824 50 L CB 0.621 42.754 42.059 0.123 0.000 1.202 50 L HN 0.440 nan 8.230 nan 0.000 0.433 51 K N 3.334 123.693 120.400 -0.068 0.000 2.234 51 K HA 0.150 4.470 4.320 -0.000 0.000 0.282 51 K C -0.089 176.369 176.600 -0.236 0.000 1.039 51 K CA -0.233 55.856 56.287 -0.331 0.000 0.928 51 K CB 0.697 32.479 32.500 -1.197 0.000 1.039 51 K HN 0.299 nan 8.250 nan 0.000 0.470 52 N N 5.006 123.483 118.700 -0.371 0.000 2.401 52 N HA 0.104 4.844 4.740 -0.000 0.000 0.255 52 N C -0.116 175.056 175.510 -0.562 0.000 1.110 52 N CA 0.032 52.718 53.050 -0.608 0.000 0.949 52 N CB 0.389 38.267 38.487 -1.015 0.000 1.110 52 N HN 0.711 nan 8.380 nan 0.000 0.490 53 L N 2.944 123.832 121.223 -0.559 0.000 2.607 53 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 53 L C 1.200 177.860 176.870 -0.350 0.000 1.123 53 L CA 0.109 54.719 54.840 -0.383 0.000 0.890 53 L CB -0.004 41.893 42.059 -0.270 0.000 1.103 53 L HN 0.480 nan 8.230 nan 0.000 0.468 54 N N -0.542 117.887 118.700 -0.452 0.000 2.207 54 N HA -0.033 4.707 4.740 -0.000 0.000 0.182 54 N C 0.225 175.594 175.510 -0.235 0.000 1.020 54 N CA 0.752 53.611 53.050 -0.320 0.000 0.858 54 N CB 0.317 38.600 38.487 -0.340 0.000 0.991 54 N HN 0.186 nan 8.380 nan 0.000 0.427 55 S N -1.064 114.471 115.700 -0.275 0.000 2.667 55 S HA 0.327 4.796 4.470 -0.000 0.000 0.292 55 S C 0.084 174.508 174.600 -0.294 0.000 1.126 55 S CA -0.952 57.119 58.200 -0.216 0.000 0.881 55 S CB 1.595 64.705 63.200 -0.151 0.000 1.132 55 S HN 0.129 nan 8.310 nan 0.000 0.492 56 N N -0.629 117.893 118.700 -0.296 0.000 2.309 56 N HA -0.006 4.734 4.740 -0.000 0.000 0.182 56 N C -0.874 174.142 175.510 -0.823 0.000 1.018 56 N CA 1.214 53.948 53.050 -0.526 0.000 0.876 56 N CB -0.087 38.078 38.487 -0.536 0.000 0.972 56 N HN 0.499 nan 8.380 nan 0.000 0.434 57 Y N -2.474 117.708 120.300 -0.196 0.000 2.562 57 Y HA 0.227 4.777 4.550 0.000 0.000 0.345 57 Y C 0.032 175.703 175.900 -0.382 0.000 1.045 57 Y CA -1.168 56.771 58.100 -0.268 0.000 1.028 57 Y CB 0.606 38.955 38.460 -0.184 0.000 1.297 57 Y HN -0.189 nan 8.280 nan 0.000 0.463 58 Y N 1.211 121.240 120.300 -0.451 0.000 2.097 58 Y HA 0.145 4.695 4.550 0.000 0.000 0.282 58 Y C 1.542 177.154 175.900 -0.479 0.000 1.152 58 Y CA 1.902 59.596 58.100 -0.678 0.000 1.136 58 Y CB -0.214 37.351 38.460 -1.492 0.000 0.975 58 Y HN 0.761 nan 8.280 nan 0.000 0.498 59 G N -1.265 107.327 108.800 -0.346 0.000 2.317 59 G HA2 0.250 4.210 3.960 -0.000 0.000 0.293 59 G HA3 0.250 4.210 3.960 -0.000 0.000 0.293 59 G C -1.813 173.095 174.900 0.014 0.000 1.287 59 G CA -1.021 44.081 45.100 0.005 0.000 0.850 59 G HN -0.077 nan 8.290 nan 0.000 0.515 60 K N 0.282 120.768 120.400 0.142 0.000 2.394 60 K HA 0.568 4.888 4.320 -0.000 0.000 0.260 60 K C 0.771 177.507 176.600 0.226 0.000 0.967 60 K CA 0.661 57.036 56.287 0.147 0.000 0.855 60 K CB 0.929 33.453 32.500 0.039 0.000 1.101 60 K HN 2.231 nan 8.250 nan 0.000 0.433 61 G N 2.726 111.699 108.800 0.289 0.000 2.569 61 G HA2 0.026 3.986 3.960 -0.000 0.000 0.259 61 G HA3 0.026 3.986 3.960 -0.000 0.000 0.259 61 G C 0.397 175.538 174.900 0.402 0.000 1.263 61 G CA -0.304 44.950 45.100 0.256 0.000 0.928 61 G HN 1.534 nan 8.290 nan 0.000 0.572 62 G N -2.532 106.415 108.800 0.244 0.000 2.472 62 G HA2 0.310 4.269 3.960 -0.000 0.000 0.205 62 G HA3 0.310 4.269 3.960 -0.000 0.000 0.205 62 G C 0.291 175.272 174.900 0.135 0.000 1.270 62 G CA 0.909 46.104 45.100 0.157 0.000 0.974 62 G HN 2.620 nan 8.290 nan 0.000 0.542 63 c N -0.163 118.446 118.600 0.014 0.000 2.609 63 c HA 0.763 5.333 4.570 -0.000 0.000 0.313 63 c C -0.083 174.062 174.090 0.090 0.000 1.175 63 c CA -0.670 55.688 56.329 0.049 0.000 1.434 63 c CB 0.181 42.681 42.510 -0.018 0.000 2.005 63 c HN 0.721 nan 8.230 nan 0.000 0.471 64 I N 5.539 126.220 120.570 0.185 0.000 2.339 64 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 64 I C -0.813 175.372 176.117 0.113 0.000 0.994 64 I CA -0.400 61.032 61.300 0.219 0.000 1.191 64 I CB 1.058 39.220 38.000 0.270 0.000 1.343 64 I HN 0.660 nan 8.210 nan 0.000 0.458 65 Y N 8.367 128.613 120.300 -0.091 0.000 2.377 65 Y HA 0.810 5.360 4.550 -0.000 0.000 0.339 65 Y C -1.001 174.900 175.900 0.001 0.000 1.011 65 Y CA -0.792 57.210 58.100 -0.163 0.000 1.093 65 Y CB 1.329 39.543 38.460 -0.410 0.000 1.201 65 Y HN 0.471 nan 8.280 nan 0.000 0.455 66 L N 2.579 123.479 121.223 -0.538 0.000 2.838 66 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 66 L C -2.084 174.575 176.870 -0.351 0.000 1.040 66 L CA -1.164 53.499 54.840 -0.295 0.000 0.906 66 L CB 2.380 44.425 42.059 -0.022 0.000 1.501 66 L HN 0.584 nan 8.230 nan 0.000 0.407 67 Q N 1.079 120.868 119.800 -0.018 0.000 2.282 67 Q HA 0.769 5.109 4.340 -0.000 0.000 0.260 67 Q C -1.323 174.874 176.000 0.328 0.000 0.964 67 Q CA -0.955 54.964 55.803 0.194 0.000 0.880 67 Q CB 3.083 32.014 28.738 0.322 0.000 1.286 67 Q HN 0.529 nan 8.270 nan 0.000 0.445 68 V N 1.979 122.107 119.914 0.357 0.000 2.789 68 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 68 V C -0.743 175.373 176.094 0.037 0.000 1.073 68 V CA -0.855 61.550 62.300 0.174 0.000 0.921 68 V CB 2.109 33.909 31.823 -0.038 0.000 1.009 68 V HN 0.640 nan 8.190 nan 0.000 0.426 69 K N 2.065 122.318 120.400 -0.244 0.000 2.471 69 K HA 0.779 5.099 4.320 -0.000 0.000 0.252 69 K C -1.122 175.432 176.600 -0.077 0.000 0.938 69 K CA -0.155 55.895 56.287 -0.395 0.000 0.796 69 K CB 2.091 33.904 32.500 -1.145 0.000 1.161 69 K HN 0.862 nan 8.250 nan 0.000 0.425 70 T N 1.551 116.110 114.554 0.008 0.000 2.831 70 T HA 0.153 4.503 4.350 -0.000 0.000 0.333 70 T C -0.663 174.086 174.700 0.082 0.000 1.684 70 T CA -0.512 61.642 62.100 0.091 0.000 1.049 70 T CB 1.361 70.287 68.868 0.097 0.000 1.518 70 T HN 0.632 nan 8.240 nan 0.000 0.491 71 E N 1.017 121.265 120.200 0.079 0.000 2.479 71 E HA 0.157 4.507 4.350 -0.000 0.000 0.193 71 E C 0.921 177.555 176.600 0.057 0.000 1.049 71 E CA 0.214 56.648 56.400 0.058 0.000 0.870 71 E CB 0.773 30.500 29.700 0.045 0.000 0.944 71 E HN 0.578 nan 8.360 nan 0.000 0.492 72 T N 0.285 114.887 114.554 0.080 0.000 2.849 72 T HA 0.349 4.699 4.350 -0.000 0.000 0.272 72 T C -0.657 174.093 174.700 0.083 0.000 1.046 72 T CA -0.473 61.666 62.100 0.066 0.000 0.983 72 T CB 1.014 69.917 68.868 0.058 0.000 1.721 72 T HN 0.147 nan 8.240 nan 0.000 0.594 73 E N -1.658 118.526 120.200 -0.026 0.000 2.447 73 E HA 0.643 4.993 4.350 -0.000 0.000 0.279 73 E C -0.482 175.670 176.600 -0.747 0.000 1.053 73 E CA -1.121 55.066 56.400 -0.355 0.000 0.840 73 E CB 1.172 30.724 29.700 -0.248 0.000 1.409 73 E HN 0.960 nan 8.360 nan 0.000 0.461 74 G N -0.129 107.794 108.800 -1.461 0.000 2.356 74 G HA2 0.369 4.329 3.960 -0.000 0.000 0.281 74 G HA3 0.369 4.329 3.960 -0.000 0.000 0.281 74 G C -1.838 172.564 174.900 -0.829 0.000 1.246 74 G CA -0.901 43.607 45.100 -0.986 0.000 0.889 74 G HN 0.397 nan 8.290 nan 0.000 0.486 75 L N 0.031 121.092 121.223 -0.270 0.000 2.354 75 L HA 0.747 5.087 4.340 -0.000 0.000 0.269 75 L C -0.441 176.401 176.870 -0.046 0.000 1.005 75 L CA -1.208 53.546 54.840 -0.143 0.000 0.819 75 L CB 2.259 44.277 42.059 -0.069 0.000 1.311 75 L HN 0.352 nan 8.230 nan 0.000 0.423 76 V N 2.259 122.038 119.914 -0.224 0.000 2.459 76 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 76 V C -0.241 175.685 176.094 -0.281 0.000 1.029 76 V CA -0.686 61.439 62.300 -0.292 0.000 0.874 76 V CB 1.737 33.225 31.823 -0.559 0.000 0.985 76 V HN 0.724 nan 8.190 nan 0.000 0.438 77 K N 2.535 122.823 120.400 -0.187 0.000 2.466 77 K HA 0.851 5.171 4.320 -0.000 0.000 0.260 77 K C -1.274 175.234 176.600 -0.153 0.000 1.011 77 K CA -0.895 55.305 56.287 -0.146 0.000 0.871 77 K CB 2.684 35.132 32.500 -0.087 0.000 1.404 77 K HN 0.538 nan 8.250 nan 0.000 0.450 78 V N -1.350 118.469 119.914 -0.159 0.000 2.864 78 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 78 V C -0.744 175.366 176.094 0.028 0.000 1.073 78 V CA -0.529 61.669 62.300 -0.170 0.000 0.956 78 V CB 1.462 32.927 31.823 -0.598 0.000 1.023 78 V HN 0.971 nan 8.190 nan 0.000 0.435 79 Q N 1.705 121.595 119.800 0.150 0.000 2.943 79 Q HA 0.716 5.056 4.340 -0.000 0.000 0.328 79 Q C 0.477 176.644 176.000 0.279 0.000 0.934 79 Q CA -0.595 55.326 55.803 0.197 0.000 0.782 79 Q CB 1.274 30.111 28.738 0.165 0.000 1.470 79 Q HN 2.344 nan 8.270 nan 0.000 0.503 80 G N -0.067 108.890 108.800 0.261 0.000 2.295 80 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.287 80 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.287 80 G C -0.279 174.830 174.900 0.348 0.000 1.055 80 G CA 0.284 45.555 45.100 0.285 0.000 0.922 80 G HN 0.450 nan 8.290 nan 0.000 0.503 81 V N 0.432 120.533 119.914 0.311 0.000 2.488 81 V HA 0.300 4.420 4.120 -0.000 0.000 0.277 81 V C 1.381 177.683 176.094 0.348 0.000 1.046 81 V CA -0.588 61.876 62.300 0.274 0.000 0.986 81 V CB 1.362 33.173 31.823 -0.019 0.000 0.989 81 V HN 0.565 nan 8.190 nan 0.000 0.475 82 R N 3.160 123.813 120.500 0.255 0.000 2.522 82 R HA 0.361 4.701 4.340 -0.000 0.000 0.284 82 R C 1.248 177.667 176.300 0.197 0.000 1.032 82 R CA 1.206 57.424 56.100 0.198 0.000 1.049 82 R CB 0.024 30.312 30.300 -0.020 0.000 0.956 82 R HN 1.116 nan 8.270 nan 0.000 0.422 83 G N 2.433 111.311 108.800 0.129 0.000 2.213 83 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.226 83 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.226 83 G C -0.699 174.091 174.900 -0.183 0.000 0.992 83 G CA -0.043 45.028 45.100 -0.049 0.000 0.632 83 G HN 0.578 nan 8.290 nan 0.000 0.511 84 Y N 0.535 120.907 120.300 0.120 0.000 2.598 84 Y HA 0.604 5.154 4.550 -0.000 0.000 0.340 84 Y C 0.255 176.229 175.900 0.122 0.000 1.038 84 Y CA -1.017 57.168 58.100 0.143 0.000 1.100 84 Y CB 1.022 39.620 38.460 0.230 0.000 1.281 84 Y HN -0.011 nan 8.280 nan 0.000 0.488 85 D N 1.236 121.801 120.400 0.274 0.000 2.488 85 D HA -0.034 4.606 4.640 -0.000 0.000 0.238 85 D C 1.084 177.497 176.300 0.188 0.000 1.138 85 D CA 0.406 54.511 54.000 0.174 0.000 0.873 85 D CB 0.684 41.554 40.800 0.116 0.000 1.183 85 D HN 0.707 nan 8.370 nan 0.000 0.458 86 E N 0.314 120.606 120.200 0.154 0.000 2.204 86 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 86 E C 1.217 177.885 176.600 0.114 0.000 0.990 86 E CA 1.319 57.818 56.400 0.166 0.000 0.821 86 E CB -0.303 29.501 29.700 0.173 0.000 0.750 86 E HN 0.524 nan 8.360 nan 0.000 0.477 87 T N -1.253 113.327 114.554 0.043 0.000 2.995 87 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 87 T C 0.859 175.498 174.700 -0.102 0.000 1.091 87 T CA 0.512 62.579 62.100 -0.055 0.000 1.128 87 T CB -0.189 68.615 68.868 -0.106 0.000 0.891 87 T HN 0.249 nan 8.240 nan 0.000 0.492 88 E N 1.342 121.501 120.200 -0.069 0.000 2.324 88 E HA 0.469 4.819 4.350 -0.000 0.000 0.271 88 E C -0.522 175.849 176.600 -0.382 0.000 1.028 88 E CA -0.493 55.765 56.400 -0.237 0.000 0.890 88 E CB 0.473 30.059 29.700 -0.191 0.000 1.004 88 E HN 0.538 nan 8.360 nan 0.000 0.431 89 A N 4.339 126.832 122.820 -0.544 0.000 2.340 89 A HA 0.657 4.977 4.320 -0.000 0.000 0.331 89 A C -1.401 175.678 177.584 -0.842 0.000 1.140 89 A CA -0.630 51.136 52.037 -0.452 0.000 0.801 89 A CB 0.648 19.547 19.000 -0.167 0.000 1.234 89 A HN 0.573 nan 8.150 nan 0.000 0.469 90 F N 0.859 120.643 119.950 -0.277 0.000 2.507 90 F HA 0.321 4.848 4.527 -0.000 0.000 0.328 90 F C 0.347 176.031 175.800 -0.194 0.000 1.136 90 F CA -0.481 57.340 58.000 -0.298 0.000 0.930 90 F CB 1.877 40.496 39.000 -0.635 0.000 1.166 90 F HN 0.615 nan 8.300 nan 0.000 0.436 91 N N 1.693 120.396 118.700 0.004 0.000 2.497 91 N HA 0.281 5.021 4.740 -0.000 0.000 0.268 91 N C 0.614 176.111 175.510 -0.021 0.000 1.171 91 N CA -0.257 52.769 53.050 -0.040 0.000 0.948 91 N CB 1.794 40.258 38.487 -0.039 0.000 1.069 91 N HN 0.588 nan 8.380 nan 0.000 0.460 92 V N -0.944 118.896 119.914 -0.123 0.000 3.604 92 V HA 0.565 4.685 4.120 -0.000 0.000 0.277 92 V C 0.715 176.676 176.094 -0.221 0.000 1.399 92 V CA 0.315 62.549 62.300 -0.109 0.000 1.034 92 V CB 0.132 31.898 31.823 -0.095 0.000 0.824 92 V HN 0.731 nan 8.190 nan 0.000 0.439 93 G N 0.242 108.771 108.800 -0.451 0.000 2.342 93 G HA2 0.536 4.496 3.960 -0.000 0.000 0.297 93 G HA3 0.536 4.496 3.960 -0.000 0.000 0.297 93 G C -1.149 173.468 174.900 -0.471 0.000 1.313 93 G CA 0.069 44.859 45.100 -0.517 0.000 0.830 93 G HN 1.034 nan 8.290 nan 0.000 0.506 94 S N -1.152 114.437 115.700 -0.185 0.000 2.570 94 S HA 0.884 5.354 4.470 -0.000 0.000 0.286 94 S C -0.775 173.819 174.600 -0.009 0.000 1.099 94 S CA -0.795 57.313 58.200 -0.153 0.000 0.913 94 S CB 1.875 65.007 63.200 -0.113 0.000 1.085 94 S HN 1.752 nan 8.310 nan 0.000 0.480 95 F N -0.205 119.635 119.950 -0.184 0.000 2.575 95 F HA 1.001 5.528 4.527 0.000 0.000 0.330 95 F C -0.302 175.482 175.800 -0.027 0.000 1.056 95 F CA -1.169 56.655 58.000 -0.294 0.000 0.964 95 F CB 1.101 39.754 39.000 -0.579 0.000 1.258 95 F HN 0.841 nan 8.300 nan 0.000 0.484 96 R N -0.206 120.453 120.500 0.265 0.000 2.922 96 R HA 0.646 4.986 4.340 -0.000 0.000 0.256 96 R C -0.888 175.551 176.300 0.232 0.000 1.138 96 R CA -0.924 55.266 56.100 0.149 0.000 0.995 96 R CB 0.231 30.610 30.300 0.132 0.000 1.226 96 R HN 0.747 nan 8.270 nan 0.000 0.481 97 S N 0.111 115.891 115.700 0.132 0.000 2.564 97 S HA 0.511 4.981 4.470 -0.000 0.000 0.278 97 S C -0.402 174.262 174.600 0.105 0.000 1.333 97 S CA 0.177 58.446 58.200 0.115 0.000 1.048 97 S CB -0.103 63.135 63.200 0.064 0.000 0.900 97 S HN 0.882 nan 8.310 nan 0.000 0.505 98 S N 2.263 118.011 115.700 0.079 0.000 2.533 98 S HA 0.404 4.874 4.470 -0.000 0.000 0.271 98 S C 0.632 175.222 174.600 -0.017 0.000 1.143 98 S CA -0.143 58.079 58.200 0.037 0.000 0.891 98 S CB 1.128 64.359 63.200 0.052 0.000 1.105 98 S HN 1.108 nan 8.310 nan 0.000 0.468 99 S N 0.915 116.600 115.700 -0.024 0.000 2.402 99 S HA 0.019 4.489 4.470 -0.000 0.000 0.229 99 S C 0.396 174.940 174.600 -0.092 0.000 1.021 99 S CA 1.157 59.329 58.200 -0.047 0.000 0.974 99 S CB -0.404 62.783 63.200 -0.023 0.000 0.800 99 S HN 0.810 nan 8.310 nan 0.000 0.484 100 D N -0.874 119.477 120.400 -0.082 0.000 2.585 100 D HA 0.464 5.104 4.640 -0.000 0.000 0.254 100 D C -1.167 175.057 176.300 -0.126 0.000 1.067 100 D CA -1.266 52.677 54.000 -0.094 0.000 1.090 100 D CB 1.053 41.870 40.800 0.028 0.000 1.408 100 D HN 0.123 nan 8.370 nan 0.000 0.554 101 F N 0.628 120.605 119.950 0.045 0.000 2.578 101 F HA 0.166 4.693 4.527 0.000 0.000 0.381 101 F C 1.125 176.953 175.800 0.047 0.000 1.069 101 F CA 0.552 58.593 58.000 0.070 0.000 1.231 101 F CB 0.482 39.540 39.000 0.097 0.000 1.086 101 F HN -0.161 nan 8.300 nan 0.000 0.564 102 T N 3.943 118.601 114.554 0.173 0.000 2.797 102 T HA 0.272 4.622 4.350 -0.000 0.000 0.279 102 T C -0.378 174.275 174.700 -0.079 0.000 0.991 102 T CA -0.940 61.158 62.100 -0.003 0.000 0.979 102 T CB 0.947 69.763 68.868 -0.086 0.000 0.943 102 T HN 0.432 nan 8.240 nan 0.000 0.444 103 E N 1.891 121.975 120.200 -0.194 0.000 2.313 103 E HA 0.345 4.695 4.350 -0.000 0.000 0.276 103 E C -1.147 175.133 176.600 -0.533 0.000 1.031 103 E CA -0.311 55.929 56.400 -0.267 0.000 0.857 103 E CB 0.815 30.463 29.700 -0.086 0.000 1.040 103 E HN 0.542 nan 8.360 nan 0.000 0.408 104 Y N 0.888 120.929 120.300 -0.430 0.000 2.477 104 Y HA 0.376 4.926 4.550 -0.000 0.000 0.347 104 Y C -0.092 175.379 175.900 -0.716 0.000 0.981 104 Y CA -0.938 56.830 58.100 -0.553 0.000 1.033 104 Y CB 1.937 40.033 38.460 -0.607 0.000 1.245 104 Y HN 0.196 nan 8.280 nan 0.000 0.455 105 K N 3.119 123.200 120.400 -0.533 0.000 2.426 105 K HA 0.567 4.887 4.320 -0.000 0.000 0.254 105 K C -1.941 174.371 176.600 -0.479 0.000 0.936 105 K CA -0.674 55.379 56.287 -0.390 0.000 0.801 105 K CB 1.660 34.101 32.500 -0.099 0.000 1.139 105 K HN 0.398 nan 8.250 nan 0.000 0.424 106 F N 1.582 121.572 119.950 0.067 0.000 2.493 106 F HA 0.276 4.803 4.527 -0.000 0.000 0.329 106 F C 0.405 176.235 175.800 0.049 0.000 1.126 106 F CA -0.972 57.061 58.000 0.056 0.000 0.937 106 F CB 1.458 40.480 39.000 0.036 0.000 1.146 106 F HN 0.325 nan 8.300 nan 0.000 0.442 107 E N 2.296 122.626 120.200 0.217 0.000 2.290 107 E HA 0.334 4.684 4.350 -0.000 0.000 0.277 107 E C -0.802 175.879 176.600 0.134 0.000 1.035 107 E CA -0.440 56.046 56.400 0.143 0.000 0.873 107 E CB 1.468 31.229 29.700 0.102 0.000 1.029 107 E HN 0.279 nan 8.360 nan 0.000 0.419 108 V N 4.090 124.083 119.914 0.131 0.000 2.432 108 V HA -0.002 4.118 4.120 -0.000 0.000 0.275 108 V C 0.514 176.647 176.094 0.065 0.000 1.043 108 V CA -0.617 61.748 62.300 0.108 0.000 0.925 108 V CB 1.245 33.157 31.823 0.148 0.000 0.985 108 V HN 0.717 nan 8.190 nan 0.000 0.466 109 D N 3.471 123.854 120.400 -0.028 0.000 2.506 109 D HA -0.083 4.557 4.640 -0.000 0.000 0.234 109 D C 0.730 176.911 176.300 -0.199 0.000 1.143 109 D CA 0.048 53.918 54.000 -0.216 0.000 0.871 109 D CB 1.057 41.503 40.800 -0.590 0.000 1.190 109 D HN 0.564 nan 8.370 nan 0.000 0.459 110 D N 2.886 123.204 120.400 -0.137 0.000 2.309 110 D HA -0.134 4.506 4.640 -0.000 0.000 0.212 110 D C 1.266 177.502 176.300 -0.108 0.000 0.968 110 D CA 0.795 54.754 54.000 -0.069 0.000 0.882 110 D CB 0.264 41.040 40.800 -0.041 0.000 0.918 110 D HN 0.496 nan 8.370 nan 0.000 0.503 111 E N -0.508 119.531 120.200 -0.267 0.000 2.347 111 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 111 E C -0.241 176.312 176.600 -0.079 0.000 1.008 111 E CA 0.455 56.714 56.400 -0.236 0.000 0.852 111 E CB 0.022 29.502 29.700 -0.367 0.000 0.783 111 E HN 0.282 nan 8.360 nan 0.000 0.505 112 Y N 0.741 121.019 120.300 -0.036 0.000 2.369 112 Y HA 0.371 4.921 4.550 -0.000 0.000 0.337 112 Y C -0.067 175.904 175.900 0.118 0.000 0.961 112 Y CA -1.353 56.724 58.100 -0.038 0.000 1.186 112 Y CB 0.725 39.098 38.460 -0.146 0.000 1.139 112 Y HN -0.164 nan 8.280 nan 0.000 0.494 113 Q N 5.295 125.215 119.800 0.201 0.000 2.372 113 Q HA 0.553 4.892 4.340 -0.000 0.000 0.259 113 Q C -1.592 174.454 176.000 0.078 0.000 0.993 113 Q CA -0.606 55.203 55.803 0.010 0.000 0.854 113 Q CB 0.629 29.165 28.738 -0.336 0.000 1.231 113 Q HN 0.579 nan 8.270 nan 0.000 0.462 114 F N 1.765 121.780 119.950 0.109 0.000 2.613 114 F HA 0.553 5.080 4.527 0.000 0.000 0.314 114 F C -0.307 175.720 175.800 0.379 0.000 1.075 114 F CA -1.164 56.982 58.000 0.244 0.000 0.945 114 F CB 1.164 40.237 39.000 0.122 0.000 1.310 114 F HN 0.435 nan 8.300 nan 0.000 0.467 115 D N -0.230 120.383 120.400 0.354 0.000 2.469 115 D HA 0.230 4.870 4.640 -0.000 0.000 0.213 115 D C -0.094 176.388 176.300 0.304 0.000 1.135 115 D CA 0.011 54.096 54.000 0.142 0.000 0.834 115 D CB 0.265 41.036 40.800 -0.049 0.000 1.009 115 D HN 0.599 nan 8.370 nan 0.000 0.507 116 R N 0.018 120.839 120.500 0.536 0.000 2.548 116 R HA 0.541 4.881 4.340 -0.000 0.000 0.280 116 R C -1.141 175.377 176.300 0.362 0.000 1.061 116 R CA -0.593 55.756 56.100 0.416 0.000 0.915 116 R CB 2.227 32.678 30.300 0.252 0.000 1.210 116 R HN -0.022 nan 8.270 nan 0.000 0.442 117 I N 4.757 125.454 120.570 0.212 0.000 2.312 117 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 117 I C -0.190 175.927 176.117 0.000 0.000 1.008 117 I CA -0.477 60.844 61.300 0.035 0.000 1.226 117 I CB 1.292 39.262 38.000 -0.050 0.000 1.371 117 I HN 0.393 nan 8.210 nan 0.000 0.468 118 I N 6.920 127.465 120.570 -0.042 0.000 2.359 118 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 118 I C -0.492 175.541 176.117 -0.139 0.000 0.987 118 I CA -0.704 60.537 61.300 -0.098 0.000 1.225 118 I CB 1.778 39.749 38.000 -0.049 0.000 1.366 118 I HN 0.196 nan 8.210 nan 0.000 0.466 119 V N 6.041 125.842 119.914 -0.188 0.000 2.540 119 V HA 0.467 4.587 4.120 -0.000 0.000 0.302 119 V C -0.503 175.484 176.094 -0.179 0.000 1.035 119 V CA -0.565 61.642 62.300 -0.156 0.000 0.873 119 V CB 1.679 33.367 31.823 -0.225 0.000 0.992 119 V HN 0.730 nan 8.190 nan 0.000 0.428 120 Q N 1.985 121.759 119.800 -0.044 0.000 2.331 120 Q HA 0.393 4.733 4.340 -0.000 0.000 0.272 120 Q C -1.530 174.514 176.000 0.074 0.000 1.062 120 Q CA -0.702 55.023 55.803 -0.130 0.000 0.806 120 Q CB 2.340 30.897 28.738 -0.301 0.000 1.312 120 Q HN 0.791 nan 8.270 nan 0.000 0.431 121 D N 2.429 122.866 120.400 0.062 0.000 2.374 121 D HA 0.216 4.856 4.640 -0.000 0.000 0.240 121 D C 0.882 177.307 176.300 0.208 0.000 1.229 121 D CA 0.361 54.440 54.000 0.131 0.000 0.895 121 D CB 1.007 41.851 40.800 0.074 0.000 1.046 121 D HN 0.736 nan 8.370 nan 0.000 0.498 122 G N 4.129 112.993 108.800 0.107 0.000 2.433 122 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 122 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 122 G C -0.694 174.178 174.900 -0.047 0.000 1.186 122 G CA 0.142 45.279 45.100 0.061 0.000 0.779 122 G HN 0.481 nan 8.290 nan 0.000 0.543 123 P HA 0.235 nan 4.420 nan 0.000 0.239 123 P C 0.650 177.940 177.300 -0.017 0.000 1.184 123 P CA 0.791 63.863 63.100 -0.047 0.000 0.760 123 P CB 0.030 31.706 31.700 -0.039 0.000 0.884 124 A N 0.193 123.031 122.820 0.030 0.000 2.466 124 A HA -0.178 4.142 4.320 -0.000 0.000 0.295 124 A C 1.545 179.140 177.584 0.018 0.000 1.465 124 A CA 0.941 53.006 52.037 0.046 0.000 0.744 124 A CB -2.179 16.843 19.000 0.038 0.000 1.098 124 A HN 0.430 nan 8.150 nan 0.000 0.402 125 S N -0.384 115.324 115.700 0.014 0.000 2.503 125 S HA 0.165 4.634 4.470 -0.000 0.000 0.215 125 S C 0.866 175.465 174.600 -0.003 0.000 1.003 125 S CA 1.056 59.258 58.200 0.003 0.000 0.910 125 S CB -0.101 63.101 63.200 0.004 0.000 0.790 125 S HN 2.077 nan 8.310 nan 0.000 0.514 126 N N 0.309 119.004 118.700 -0.007 0.000 2.741 126 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 126 N C -0.881 174.610 175.510 -0.031 0.000 1.112 126 N CA 0.808 53.845 53.050 -0.021 0.000 0.750 126 N CB -2.003 36.476 38.487 -0.014 0.000 1.119 126 N HN 0.725 nan 8.380 nan 0.000 0.561 127 I N 1.090 121.642 120.570 -0.030 0.000 2.359 127 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 127 I C -1.764 174.301 176.117 -0.087 0.000 0.987 127 I CA -2.058 59.222 61.300 -0.033 0.000 1.225 127 I CB 1.384 39.383 38.000 -0.002 0.000 1.366 127 I HN -0.034 nan 8.210 nan 0.000 0.466 128 P HA 0.167 nan 4.420 nan 0.000 0.268 128 P C -0.785 176.283 177.300 -0.387 0.000 1.205 128 P CA 0.192 63.078 63.100 -0.357 0.000 0.771 128 P CB 0.777 32.155 31.700 -0.537 0.000 0.858 129 I N 3.766 124.076 120.570 -0.434 0.000 2.390 129 I HA 0.243 4.413 4.170 -0.000 0.000 0.283 129 I C -0.169 175.701 176.117 -0.411 0.000 1.016 129 I CA -0.852 60.253 61.300 -0.325 0.000 1.151 129 I CB 0.543 38.381 38.000 -0.269 0.000 1.293 129 I HN 0.245 nan 8.210 nan 0.000 0.458 130 Y N 6.595 126.810 120.300 -0.141 0.000 2.313 130 Y HA 0.608 5.158 4.550 -0.000 0.000 0.332 130 Y C 0.211 176.155 175.900 0.072 0.000 1.071 130 Y CA -0.438 57.634 58.100 -0.047 0.000 1.169 130 Y CB 1.178 39.626 38.460 -0.020 0.000 1.192 130 Y HN 0.407 nan 8.280 nan 0.000 0.487 131 M N 3.877 123.616 119.600 0.232 0.000 2.518 131 M HA 0.631 5.111 4.480 -0.000 0.000 0.300 131 M C -0.842 175.577 176.300 0.197 0.000 1.175 131 M CA -0.585 54.826 55.300 0.185 0.000 0.890 131 M CB 2.937 35.501 32.600 -0.060 0.000 1.710 131 M HN 0.594 nan 8.290 nan 0.000 0.453 132 R N 0.778 121.344 120.500 0.109 0.000 2.774 132 R HA 0.533 4.873 4.340 -0.000 0.000 0.272 132 R C -1.573 174.703 176.300 -0.040 0.000 1.000 132 R CA -0.957 55.053 56.100 -0.149 0.000 0.906 132 R CB 1.701 31.505 30.300 -0.827 0.000 1.227 132 R HN 0.710 nan 8.270 nan 0.000 0.468 133 Y N -0.382 120.000 120.300 0.135 0.000 3.078 133 Y HA -0.212 4.338 4.550 -0.000 0.000 0.202 133 Y C -0.250 175.775 175.900 0.208 0.000 1.322 133 Y CA -0.038 58.141 58.100 0.132 0.000 1.118 133 Y CB -1.937 36.631 38.460 0.180 0.000 1.343 133 Y HN 0.439 nan 8.280 nan 0.000 0.499 134 I N 2.694 123.422 120.570 0.263 0.000 2.363 134 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 134 I C 0.478 176.705 176.117 0.183 0.000 1.075 134 I CA 0.218 61.637 61.300 0.198 0.000 1.333 134 I CB 0.271 38.348 38.000 0.128 0.000 1.415 134 I HN 0.214 nan 8.210 nan 0.000 0.502 135 I N 6.977 127.687 120.570 0.234 0.000 2.534 135 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 135 I C -0.980 175.299 176.117 0.270 0.000 1.077 135 I CA -0.834 60.600 61.300 0.223 0.000 1.051 135 I CB 2.116 40.197 38.000 0.134 0.000 1.234 135 I HN 0.386 nan 8.210 nan 0.000 0.425 136 Y N 5.751 126.176 120.300 0.208 0.000 2.342 136 Y HA 0.635 5.185 4.550 -0.000 0.000 0.334 136 Y C -0.216 175.859 175.900 0.292 0.000 1.067 136 Y CA -0.283 57.945 58.100 0.213 0.000 1.128 136 Y CB 1.731 40.305 38.460 0.190 0.000 1.200 136 Y HN 0.530 nan 8.280 nan 0.000 0.464 137 S N 2.783 118.060 115.700 -0.705 0.000 2.500 137 S HA 0.257 4.727 4.470 -0.000 0.000 0.301 137 S C 0.669 174.669 174.600 -1.001 0.000 1.092 137 S CA -0.077 57.750 58.200 -0.621 0.000 1.030 137 S CB 1.019 64.147 63.200 -0.119 0.000 1.031 137 S HN 0.895 nan 8.310 nan 0.000 0.483 138 T N 1.889 116.100 114.554 -0.572 0.000 3.035 138 T HA 0.189 4.539 4.350 -0.000 0.000 0.268 138 T C 1.057 175.674 174.700 -0.138 0.000 1.109 138 T CA 0.521 62.494 62.100 -0.211 0.000 1.119 138 T CB -0.533 68.318 68.868 -0.027 0.000 0.900 138 T HN 0.667 nan 8.240 nan 0.000 0.503 139 G N 1.482 110.168 108.800 -0.190 0.000 2.588 139 G HA2 0.467 4.427 3.960 -0.000 0.000 0.281 139 G HA3 0.467 4.427 3.960 -0.000 0.000 0.281 139 G C -0.042 174.841 174.900 -0.028 0.000 1.236 139 G CA -0.290 44.758 45.100 -0.086 0.000 0.969 139 G HN 0.567 nan 8.290 nan 0.000 0.504 140 S N -1.856 113.851 115.700 0.012 0.000 2.603 140 S HA 0.075 4.545 4.470 -0.000 0.000 0.268 140 S C 1.337 175.977 174.600 0.066 0.000 1.317 140 S CA -0.305 57.917 58.200 0.037 0.000 1.012 140 S CB 1.001 64.223 63.200 0.037 0.000 0.926 140 S HN 0.545 nan 8.310 nan 0.000 0.539 141 c N 1.095 119.735 118.600 0.066 0.000 2.422 141 c HA -0.046 4.524 4.570 -0.000 0.000 0.279 141 c C 2.298 176.449 174.090 0.101 0.000 1.305 141 c CA 0.696 57.074 56.329 0.082 0.000 1.757 141 c CB -1.520 41.023 42.510 0.054 0.000 1.962 141 c HN 0.913 nan 8.230 nan 0.000 0.499 142 D N 1.007 121.451 120.400 0.074 0.000 2.158 142 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 142 D C 1.410 177.758 176.300 0.080 0.000 0.995 142 D CA 1.380 55.419 54.000 0.065 0.000 0.846 142 D CB -0.466 40.362 40.800 0.046 0.000 0.941 142 D HN 0.502 nan 8.370 nan 0.000 0.456 143 D N -0.901 119.553 120.400 0.091 0.000 2.340 143 D HA -0.054 4.586 4.640 -0.000 0.000 0.220 143 D C 0.568 176.957 176.300 0.148 0.000 1.039 143 D CA 0.198 54.256 54.000 0.096 0.000 0.866 143 D CB 0.018 40.857 40.800 0.065 0.000 0.913 143 D HN 0.309 nan 8.370 nan 0.000 0.523 144 H N 1.146 120.265 119.070 0.081 0.000 2.489 144 H HA 0.422 4.978 4.556 -0.000 0.000 0.322 144 H C -0.311 175.029 175.328 0.021 0.000 1.091 144 H CA -0.204 55.899 56.048 0.092 0.000 1.291 144 H CB 0.584 30.394 29.762 0.081 0.000 1.436 144 H HN -0.066 nan 8.280 nan 0.000 0.480 145 I N 2.808 123.216 120.570 -0.270 0.000 2.692 145 I HA 0.116 4.286 4.170 -0.000 0.000 0.293 145 I C 0.082 175.919 176.117 -0.467 0.000 1.200 145 I CA -0.952 60.204 61.300 -0.239 0.000 1.036 145 I CB 1.912 39.791 38.000 -0.203 0.000 1.258 145 I HN 0.381 nan 8.210 nan 0.000 0.421 146 L N 3.143 124.108 121.223 -0.429 0.000 2.201 146 L HA 0.020 4.360 4.340 -0.000 0.000 0.212 146 L C 2.116 178.787 176.870 -0.331 0.000 1.105 146 L CA 1.906 56.467 54.840 -0.465 0.000 0.775 146 L CB -0.598 41.183 42.059 -0.464 0.000 0.913 146 L HN 0.763 nan 8.230 nan 0.000 0.440 147 E N -1.245 118.763 120.200 -0.320 0.000 2.153 147 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 147 E C 2.117 178.461 176.600 -0.427 0.000 0.988 147 E CA 1.087 57.295 56.400 -0.321 0.000 0.811 147 E CB -0.229 29.296 29.700 -0.292 0.000 0.746 147 E HN 0.508 nan 8.360 nan 0.000 0.466 148 H N -0.206 118.648 119.070 -0.359 0.000 2.389 148 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 148 H C 1.531 176.470 175.328 -0.649 0.000 1.081 148 H CA 1.210 56.995 56.048 -0.438 0.000 1.345 148 H CB -0.165 29.385 29.762 -0.353 0.000 1.393 148 H HN 0.374 nan 8.280 nan 0.000 0.520 149 H N 0.542 119.359 119.070 -0.422 0.000 2.561 149 H HA -0.091 4.465 4.556 -0.000 0.000 0.289 149 H C 0.159 175.402 175.328 -0.141 0.000 1.054 149 H CA 0.887 56.771 56.048 -0.274 0.000 1.210 149 H CB -0.059 29.508 29.762 -0.326 0.000 1.353 149 H HN 0.495 nan 8.280 nan 0.000 0.601 150 H N 0.000 119.015 119.070 -0.091 0.000 2.539 150 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 150 H CA 0.000 55.989 56.048 -0.098 0.000 1.023 150 H CB 0.000 29.715 29.762 -0.078 0.000 1.292 150 H HN 0.000 nan 8.280 nan 0.000 0.496