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 3d8p_1_B DATA FIRST_RESID 2 DATA SEQUENCE AINIIEYNRS YKEELIEFIL SIQKNEFNIK IDRDDQPDLE NIEHNYLNSG DATA SEQUENCE GQFWLAINNH QNIVGTIGLI RLDNNXSALK KXFVDKGYRN LKIGKKLLDK DATA SEQUENCE VIXTCKEQNI DGIYLGTIDK FISAQYFYSN NGFREIKRGD LPSSFPKLDV DATA SEQUENCE DNRFYYRNLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 I N 2.842 123.426 120.570 0.022 0.000 2.418 3 I HA 0.446 4.617 4.170 0.002 0.000 0.287 3 I C -1.401 174.708 176.117 -0.014 0.000 1.008 3 I CA -0.505 60.800 61.300 0.008 0.000 1.104 3 I CB 1.140 39.155 38.000 0.024 0.000 1.264 3 I HN 0.266 nan 8.210 nan 0.000 0.438 4 N N 6.180 124.865 118.700 -0.025 0.000 2.335 4 N HA 0.554 5.296 4.740 0.002 0.000 0.304 4 N C -0.721 174.763 175.510 -0.043 0.000 1.135 4 N CA -0.609 52.423 53.050 -0.031 0.000 0.817 4 N CB 2.942 41.420 38.487 -0.016 0.000 1.294 4 N HN 0.319 nan 8.380 nan 0.000 0.497 5 I N 2.474 123.011 120.570 -0.055 0.000 2.354 5 I HA 0.454 4.626 4.170 0.002 0.000 0.292 5 I C 0.486 176.615 176.117 0.021 0.000 0.989 5 I CA -0.544 60.726 61.300 -0.050 0.000 1.188 5 I CB 0.885 38.789 38.000 -0.160 0.000 1.342 5 I HN 0.478 nan 8.210 nan 0.000 0.457 6 I N 1.664 122.306 120.570 0.120 0.000 3.042 6 I HA 0.598 4.770 4.170 0.002 0.000 0.310 6 I C -0.175 176.192 176.117 0.417 0.000 1.117 6 I CA -0.984 60.446 61.300 0.217 0.000 1.003 6 I CB 2.307 40.368 38.000 0.103 0.000 1.228 6 I HN 0.490 nan 8.210 nan 0.000 0.443 7 E N 1.902 122.350 120.200 0.412 0.000 2.383 7 E HA 0.103 4.454 4.350 0.002 0.000 0.264 7 E C -1.196 175.475 176.600 0.119 0.000 1.050 7 E CA -0.543 55.962 56.400 0.175 0.000 0.896 7 E CB 0.776 30.487 29.700 0.018 0.000 0.982 7 E HN 0.561 nan 8.360 nan 0.000 0.424 8 Y N 4.140 124.426 120.300 -0.024 0.000 2.712 8 Y HA -0.030 4.522 4.550 0.002 0.000 0.333 8 Y C -0.324 175.590 175.900 0.022 0.000 1.225 8 Y CA 0.418 58.501 58.100 -0.028 0.000 1.499 8 Y CB 0.292 38.692 38.460 -0.100 0.000 1.288 8 Y HN 0.599 nan 8.280 nan 0.000 0.575 9 N N 3.038 121.380 118.700 -0.597 0.000 2.312 9 N HA 0.385 5.126 4.740 0.002 0.000 0.296 9 N C -0.092 174.876 175.510 -0.902 0.000 1.193 9 N CA -0.977 51.783 53.050 -0.484 0.000 0.773 9 N CB 1.282 39.689 38.487 -0.132 0.000 1.435 9 N HN 0.599 nan 8.380 nan 0.000 0.484 10 R N -0.309 119.962 120.500 -0.382 0.000 2.200 10 R HA -0.117 4.225 4.340 0.002 0.000 0.234 10 R C 1.317 177.512 176.300 -0.176 0.000 1.127 10 R CA 1.569 57.569 56.100 -0.167 0.000 0.989 10 R CB -0.443 29.853 30.300 -0.006 0.000 0.869 10 R HN 0.840 nan 8.270 nan 0.000 0.459 11 S N -0.381 115.174 115.700 -0.242 0.000 2.469 11 S HA -0.150 4.321 4.470 0.002 0.000 0.238 11 S C 1.364 175.780 174.600 -0.306 0.000 0.998 11 S CA 0.818 58.858 58.200 -0.267 0.000 0.957 11 S CB -0.255 62.739 63.200 -0.345 0.000 0.764 11 S HN 0.351 nan 8.310 nan 0.000 0.514 12 Y N 1.750 121.893 120.300 -0.262 0.000 2.490 12 Y HA 0.348 4.899 4.550 0.002 0.000 0.281 12 Y C 2.107 178.012 175.900 0.008 0.000 1.174 12 Y CA -0.268 57.734 58.100 -0.163 0.000 1.295 12 Y CB -0.170 38.141 38.460 -0.248 0.000 1.062 12 Y HN 0.266 nan 8.280 nan 0.000 0.522 13 K N 0.671 121.172 120.400 0.168 0.000 2.000 13 K HA -0.246 4.075 4.320 0.002 0.000 0.218 13 K C 1.707 178.387 176.600 0.134 0.000 1.053 13 K CA 2.163 58.580 56.287 0.217 0.000 0.946 13 K CB 0.047 32.638 32.500 0.151 0.000 0.723 13 K HN 0.137 nan 8.250 nan 0.000 0.446 14 E N 0.362 120.612 120.200 0.084 0.000 2.152 14 E HA -0.187 4.164 4.350 0.002 0.000 0.192 14 E C 1.932 178.585 176.600 0.088 0.000 0.983 14 E CA 0.945 57.385 56.400 0.067 0.000 0.818 14 E CB -0.077 29.646 29.700 0.038 0.000 0.758 14 E HN 0.513 nan 8.360 nan 0.000 0.467 15 E N 0.609 120.872 120.200 0.106 0.000 2.077 15 E HA -0.183 4.169 4.350 0.002 0.000 0.193 15 E C 2.128 178.833 176.600 0.176 0.000 0.989 15 E CA 0.608 57.090 56.400 0.137 0.000 0.800 15 E CB 0.001 29.795 29.700 0.157 0.000 0.746 15 E HN 0.078 nan 8.360 nan 0.000 0.452 16 L N 1.167 122.498 121.223 0.181 0.000 2.017 16 L HA -0.144 4.197 4.340 0.002 0.000 0.208 16 L C 2.136 179.114 176.870 0.179 0.000 1.073 16 L CA 1.601 56.544 54.840 0.172 0.000 0.745 16 L CB -0.441 41.708 42.059 0.149 0.000 0.894 16 L HN 0.233 nan 8.230 nan 0.000 0.432 17 I N -0.510 120.131 120.570 0.119 0.000 2.179 17 I HA -0.265 3.906 4.170 0.002 0.000 0.242 17 I C 2.486 178.653 176.117 0.083 0.000 1.088 17 I CA 1.467 62.818 61.300 0.084 0.000 1.357 17 I CB -0.345 37.687 38.000 0.053 0.000 1.051 17 I HN 0.347 nan 8.210 nan 0.000 0.409 18 E N 1.231 121.490 120.200 0.097 0.000 2.077 18 E HA -0.272 4.079 4.350 0.002 0.000 0.193 18 E C 2.009 178.661 176.600 0.088 0.000 0.989 18 E CA 1.492 57.938 56.400 0.078 0.000 0.800 18 E CB -0.447 29.302 29.700 0.081 0.000 0.746 18 E HN 0.426 nan 8.360 nan 0.000 0.452 19 F N 0.462 120.409 119.950 -0.005 0.000 2.102 19 F HA -0.124 4.404 4.527 0.002 0.000 0.298 19 F C 1.957 177.692 175.800 -0.108 0.000 1.105 19 F CA 1.781 59.768 58.000 -0.022 0.000 1.239 19 F CB -0.221 38.787 39.000 0.014 0.000 0.991 19 F HN 0.044 nan 8.300 nan 0.000 0.474 20 I N 0.071 120.637 120.570 -0.008 0.000 2.202 20 I HA -0.314 3.858 4.170 0.002 0.000 0.242 20 I C 2.376 178.275 176.117 -0.363 0.000 1.091 20 I CA 1.300 62.400 61.300 -0.333 0.000 1.368 20 I CB -0.618 37.343 38.000 -0.066 0.000 1.058 20 I HN 0.183 nan 8.210 nan 0.000 0.410 21 L N 0.360 121.496 121.223 -0.146 0.000 2.083 21 L HA -0.213 4.128 4.340 0.002 0.000 0.209 21 L C 2.803 179.613 176.870 -0.099 0.000 1.083 21 L CA 1.691 56.477 54.840 -0.089 0.000 0.752 21 L CB -0.640 41.405 42.059 -0.024 0.000 0.899 21 L HN 0.378 nan 8.230 nan 0.000 0.433 22 S N 0.018 115.642 115.700 -0.126 0.000 2.402 22 S HA -0.108 4.363 4.470 0.002 0.000 0.229 22 S C 1.899 176.426 174.600 -0.121 0.000 1.021 22 S CA 0.749 58.885 58.200 -0.106 0.000 0.974 22 S CB -0.322 62.821 63.200 -0.095 0.000 0.800 22 S HN 0.363 nan 8.310 nan 0.000 0.484 23 I N 1.268 121.701 120.570 -0.229 0.000 2.233 23 I HA -0.151 4.021 4.170 0.002 0.000 0.243 23 I C 3.015 179.226 176.117 0.157 0.000 1.093 23 I CA 1.235 62.483 61.300 -0.087 0.000 1.380 23 I CB -0.499 37.329 38.000 -0.286 0.000 1.067 23 I HN 0.366 nan 8.210 nan 0.000 0.413 24 Q N 0.925 120.724 119.800 -0.002 0.000 2.002 24 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 24 Q C 2.216 178.305 176.000 0.148 0.000 0.988 24 Q CA 1.800 57.709 55.803 0.177 0.000 0.843 24 Q CB -0.074 28.712 28.738 0.080 0.000 0.908 24 Q HN 0.481 nan 8.270 nan 0.000 0.420 25 K N -0.245 120.188 120.400 0.055 0.000 2.078 25 K HA 0.031 4.352 4.320 0.002 0.000 0.203 25 K C 1.825 178.432 176.600 0.011 0.000 1.043 25 K CA 0.833 57.140 56.287 0.033 0.000 0.960 25 K CB -0.006 32.502 32.500 0.013 0.000 0.761 25 K HN 0.103 nan 8.250 nan 0.000 0.448 26 N N 1.260 119.954 118.700 -0.010 0.000 2.171 26 N HA -0.154 4.587 4.740 0.002 0.000 0.184 26 N C 1.661 177.132 175.510 -0.064 0.000 1.021 26 N CA 1.190 54.220 53.050 -0.033 0.000 0.854 26 N CB 0.027 38.490 38.487 -0.040 0.000 0.994 26 N HN 0.336 nan 8.380 nan 0.000 0.426 27 E N -0.844 119.313 120.200 -0.072 0.000 2.099 27 E HA 0.083 4.434 4.350 0.002 0.000 0.191 27 E C 0.518 176.896 176.600 -0.369 0.000 0.962 27 E CA 0.331 56.602 56.400 -0.215 0.000 0.826 27 E CB 0.111 29.680 29.700 -0.217 0.000 0.788 27 E HN 0.186 nan 8.360 nan 0.000 0.461 28 F N 0.781 120.713 119.950 -0.029 0.000 2.695 28 F HA 0.298 4.826 4.527 0.002 0.000 0.303 28 F C 0.049 175.778 175.800 -0.118 0.000 1.091 28 F CA -0.045 57.893 58.000 -0.103 0.000 1.300 28 F CB 0.092 38.953 39.000 -0.232 0.000 1.071 28 F HN -0.060 nan 8.300 nan 0.000 0.578 29 N N 1.204 119.926 118.700 0.036 0.000 2.716 29 N HA -0.185 4.556 4.740 0.002 0.000 0.250 29 N C -0.837 174.683 175.510 0.017 0.000 1.033 29 N CA -0.070 52.988 53.050 0.013 0.000 0.727 29 N CB -0.834 37.645 38.487 -0.013 0.000 0.950 29 N HN -0.015 nan 8.380 nan 0.000 0.541 30 I N 0.558 121.150 120.570 0.037 0.000 2.496 30 I HA 0.030 4.201 4.170 0.002 0.000 0.285 30 I C 1.022 177.164 176.117 0.042 0.000 1.080 30 I CA -0.141 61.176 61.300 0.030 0.000 1.404 30 I CB 0.848 38.888 38.000 0.067 0.000 1.403 30 I HN 0.025 nan 8.210 nan 0.000 0.539 31 K N 7.389 127.810 120.400 0.035 0.000 2.278 31 K HA 0.374 4.695 4.320 0.002 0.000 0.237 31 K C -0.299 176.331 176.600 0.049 0.000 1.229 31 K CA 0.072 56.381 56.287 0.036 0.000 1.155 31 K CB 0.206 32.723 32.500 0.029 0.000 1.590 31 K HN 0.550 nan 8.250 nan 0.000 0.290 32 I N 0.274 120.878 120.570 0.057 0.000 2.769 32 I HA 0.285 4.457 4.170 0.002 0.000 0.298 32 I C -1.281 174.868 176.117 0.053 0.000 1.128 32 I CA -0.632 60.708 61.300 0.066 0.000 1.031 32 I CB 2.217 40.276 38.000 0.098 0.000 1.235 32 I HN 0.153 nan 8.210 nan 0.000 0.423 33 D N 4.094 124.523 120.400 0.049 0.000 2.450 33 D HA 0.361 5.002 4.640 0.002 0.000 0.238 33 D C 0.412 176.737 176.300 0.040 0.000 1.020 33 D CA -0.540 53.482 54.000 0.038 0.000 1.010 33 D CB 1.966 42.785 40.800 0.031 0.000 1.342 33 D HN 0.462 nan 8.370 nan 0.000 0.530 34 R N 0.318 120.838 120.500 0.032 0.000 2.081 34 R HA -0.142 4.199 4.340 0.002 0.000 0.235 34 R C 0.626 176.946 176.300 0.032 0.000 1.131 34 R CA 1.602 57.721 56.100 0.032 0.000 0.960 34 R CB 0.027 30.342 30.300 0.025 0.000 0.856 34 R HN 0.309 nan 8.270 nan 0.000 0.436 35 D N 0.681 121.097 120.400 0.027 0.000 2.221 35 D HA -0.143 4.499 4.640 0.002 0.000 0.204 35 D C 0.977 177.295 176.300 0.029 0.000 0.982 35 D CA 1.075 55.090 54.000 0.025 0.000 0.857 35 D CB -0.244 40.568 40.800 0.020 0.000 0.934 35 D HN 0.329 nan 8.370 nan 0.000 0.475 36 D N 0.194 120.616 120.400 0.037 0.000 2.347 36 D HA -0.047 4.594 4.640 0.002 0.000 0.215 36 D C 0.407 176.737 176.300 0.051 0.000 0.976 36 D CA 0.507 54.533 54.000 0.044 0.000 0.884 36 D CB 0.105 40.938 40.800 0.054 0.000 0.915 36 D HN 0.368 nan 8.370 nan 0.000 0.526 37 Q N 0.423 120.255 119.800 0.053 0.000 2.656 37 Q HA 0.141 4.482 4.340 0.002 0.000 0.389 37 Q C -1.851 174.182 176.000 0.054 0.000 0.883 37 Q CA -1.173 54.670 55.803 0.066 0.000 1.056 37 Q CB 1.516 30.307 28.738 0.089 0.000 1.391 37 Q HN 0.085 nan 8.270 nan 0.000 0.399 38 P HA -0.213 nan 4.420 nan 0.000 0.225 38 P C 0.630 177.951 177.300 0.034 0.000 1.148 38 P CA 1.198 64.315 63.100 0.028 0.000 0.779 38 P CB 0.238 31.949 31.700 0.017 0.000 0.780 39 D N 0.790 121.219 120.400 0.049 0.000 2.182 39 D HA -0.171 4.471 4.640 0.002 0.000 0.201 39 D C 1.900 178.264 176.300 0.107 0.000 0.986 39 D CA 0.904 54.949 54.000 0.075 0.000 0.847 39 D CB -1.087 39.755 40.800 0.070 0.000 0.942 39 D HN 0.257 nan 8.370 nan 0.000 0.467 40 L N 0.222 121.486 121.223 0.068 0.000 2.376 40 L HA -0.049 4.292 4.340 0.002 0.000 0.219 40 L C 2.224 179.063 176.870 -0.051 0.000 1.133 40 L CA 0.631 55.456 54.840 -0.025 0.000 0.816 40 L CB -0.273 41.785 42.059 -0.002 0.000 0.933 40 L HN -0.104 nan 8.230 nan 0.000 0.449 41 E N -0.050 120.145 120.200 -0.008 0.000 2.347 41 E HA -0.058 4.294 4.350 0.002 0.000 0.196 41 E C 0.370 176.967 176.600 -0.005 0.000 1.008 41 E CA 0.500 56.898 56.400 -0.004 0.000 0.852 41 E CB -0.074 29.627 29.700 0.003 0.000 0.783 41 E HN 0.252 nan 8.360 nan 0.000 0.505 42 N N 0.450 119.145 118.700 -0.009 0.000 2.751 42 N HA 0.056 4.798 4.740 0.002 0.000 0.238 42 N C 0.440 175.952 175.510 0.004 0.000 1.351 42 N CA -0.093 52.965 53.050 0.013 0.000 0.751 42 N CB 0.225 38.737 38.487 0.042 0.000 1.342 42 N HN -0.192 nan 8.380 nan 0.000 0.540 43 I N 1.242 121.701 120.570 -0.186 0.000 2.226 43 I HA -0.176 3.995 4.170 0.002 0.000 0.245 43 I C 1.794 177.880 176.117 -0.052 0.000 1.100 43 I CA 1.208 62.325 61.300 -0.305 0.000 1.374 43 I CB -0.500 36.724 38.000 -1.293 0.000 1.057 43 I HN 0.543 nan 8.210 nan 0.000 0.413 44 E N -0.285 119.918 120.200 0.004 0.000 2.058 44 E HA -0.294 4.057 4.350 0.002 0.000 0.194 44 E C 2.185 178.841 176.600 0.093 0.000 0.997 44 E CA 1.667 58.119 56.400 0.088 0.000 0.801 44 E CB -0.271 29.506 29.700 0.128 0.000 0.746 44 E HN 0.544 nan 8.360 nan 0.000 0.450 45 H N 0.528 119.607 119.070 0.017 0.000 2.326 45 H HA -0.009 4.548 4.556 0.002 0.000 0.301 45 H C 1.512 176.829 175.328 -0.017 0.000 1.081 45 H CA 2.121 58.169 56.048 0.001 0.000 1.334 45 H CB 0.065 29.823 29.762 -0.006 0.000 1.385 45 H HN 0.056 nan 8.280 nan 0.000 0.504 46 N N -1.702 117.004 118.700 0.010 0.000 2.416 46 N HA -0.029 4.713 4.740 0.002 0.000 0.177 46 N C 0.530 175.867 175.510 -0.287 0.000 1.036 46 N CA 0.910 53.874 53.050 -0.143 0.000 0.901 46 N CB 0.266 38.703 38.487 -0.083 0.000 0.976 46 N HN 0.344 nan 8.380 nan 0.000 0.444 47 Y N -0.460 119.797 120.300 -0.072 0.000 2.678 47 Y HA 0.304 4.856 4.550 0.002 0.000 0.274 47 Y C 1.710 177.574 175.900 -0.059 0.000 1.114 47 Y CA -0.081 57.996 58.100 -0.039 0.000 1.274 47 Y CB -0.013 38.467 38.460 0.032 0.000 1.438 47 Y HN -0.132 nan 8.280 nan 0.000 0.493 48 L N -0.004 121.283 121.223 0.107 0.000 2.049 48 L HA -0.140 4.202 4.340 0.002 0.000 0.203 48 L C 1.534 178.403 176.870 -0.001 0.000 1.074 48 L CA 1.226 56.085 54.840 0.031 0.000 0.749 48 L CB -0.543 41.532 42.059 0.027 0.000 0.907 48 L HN 0.226 nan 8.230 nan 0.000 0.439 49 N N 0.085 118.774 118.700 -0.020 0.000 2.381 49 N HA -0.105 4.637 4.740 0.002 0.000 0.182 49 N C 1.743 177.209 175.510 -0.073 0.000 1.025 49 N CA 1.324 54.349 53.050 -0.041 0.000 0.888 49 N CB -0.148 38.311 38.487 -0.046 0.000 0.965 49 N HN 0.320 nan 8.380 nan 0.000 0.438 50 S N -1.505 114.136 115.700 -0.099 0.000 2.593 50 S HA 0.351 4.823 4.470 0.002 0.000 0.217 50 S C 1.376 175.945 174.600 -0.052 0.000 0.966 50 S CA 0.235 58.373 58.200 -0.103 0.000 0.914 50 S CB 0.333 63.438 63.200 -0.159 0.000 0.776 50 S HN 0.377 nan 8.310 nan 0.000 0.523 51 G N 0.178 108.963 108.800 -0.025 0.000 2.179 51 G HA2 -0.085 3.876 3.960 0.002 0.000 0.220 51 G HA3 -0.085 3.876 3.960 0.002 0.000 0.220 51 G C 0.396 175.306 174.900 0.017 0.000 0.990 51 G CA -0.250 44.850 45.100 0.000 0.000 0.646 51 G HN 0.948 nan 8.290 nan 0.000 0.517 52 G N -0.968 107.842 108.800 0.017 0.000 2.574 52 G HA2 0.666 4.627 3.960 0.002 0.000 0.248 52 G HA3 0.666 4.627 3.960 0.002 0.000 0.248 52 G C -0.241 174.677 174.900 0.029 0.000 1.422 52 G CA -0.142 44.990 45.100 0.052 0.000 1.051 52 G HN 0.548 nan 8.290 nan 0.000 0.560 53 Q N -1.759 118.063 119.800 0.035 0.000 2.416 53 Q HA 0.585 4.927 4.340 0.002 0.000 0.281 53 Q C -2.111 173.750 176.000 -0.231 0.000 1.067 53 Q CA -0.553 55.123 55.803 -0.211 0.000 0.809 53 Q CB 3.251 31.869 28.738 -0.200 0.000 1.418 53 Q HN 0.362 nan 8.270 nan 0.000 0.411 54 F N 1.104 120.663 119.950 -0.653 0.000 2.787 54 F HA 0.457 4.986 4.527 0.002 0.000 0.340 54 F C -2.054 173.427 175.800 -0.533 0.000 1.232 54 F CA -0.455 57.228 58.000 -0.529 0.000 1.051 54 F CB 1.093 39.770 39.000 -0.538 0.000 1.330 54 F HN 0.512 nan 8.300 nan 0.000 0.522 55 W N 6.998 128.229 121.300 -0.115 0.000 2.666 55 W HA 0.776 5.437 4.660 0.002 0.000 0.334 55 W C -1.283 175.208 176.519 -0.046 0.000 1.051 55 W CA -0.928 56.397 57.345 -0.034 0.000 1.224 55 W CB 1.753 31.162 29.460 -0.083 0.000 1.405 55 W HN 0.216 nan 8.180 nan 0.000 0.513 56 L N 3.242 124.586 121.223 0.201 0.000 2.341 56 L HA 0.732 5.074 4.340 0.002 0.000 0.278 56 L C 0.214 177.049 176.870 -0.059 0.000 1.005 56 L CA -1.200 53.630 54.840 -0.017 0.000 0.818 56 L CB 1.378 43.298 42.059 -0.231 0.000 1.259 56 L HN 0.516 nan 8.230 nan 0.000 0.418 57 A N 5.138 127.893 122.820 -0.108 0.000 2.320 57 A HA 0.759 5.081 4.320 0.002 0.000 0.287 57 A C -0.342 177.130 177.584 -0.186 0.000 1.181 57 A CA -0.327 51.639 52.037 -0.119 0.000 0.831 57 A CB 0.187 19.126 19.000 -0.102 0.000 1.102 57 A HN 0.735 nan 8.150 nan 0.000 0.513 58 I N 0.350 120.835 120.570 -0.141 0.000 2.730 58 I HA 0.628 4.799 4.170 0.002 0.000 0.298 58 I C -0.304 175.760 176.117 -0.088 0.000 1.089 58 I CA -1.209 60.010 61.300 -0.134 0.000 1.041 58 I CB 2.246 40.194 38.000 -0.086 0.000 1.235 58 I HN 0.659 nan 8.210 nan 0.000 0.423 59 N N 2.571 121.226 118.700 -0.075 0.000 2.495 59 N HA 0.174 4.915 4.740 0.002 0.000 0.294 59 N C 0.439 175.955 175.510 0.010 0.000 1.276 59 N CA -0.290 52.753 53.050 -0.012 0.000 0.973 59 N CB -0.152 38.355 38.487 0.033 0.000 1.143 59 N HN 0.804 nan 8.380 nan 0.000 0.589 60 N N -1.394 117.296 118.700 -0.017 0.000 2.443 60 N HA -0.191 4.550 4.740 0.002 0.000 0.184 60 N C 0.544 175.966 175.510 -0.146 0.000 1.037 60 N CA 1.355 54.346 53.050 -0.098 0.000 0.896 60 N CB -0.642 37.754 38.487 -0.151 0.000 0.959 60 N HN 0.548 nan 8.380 nan 0.000 0.442 61 H N 0.086 119.181 119.070 0.042 0.000 2.539 61 H HA 0.175 4.732 4.556 0.002 0.000 0.269 61 H C 0.158 175.511 175.328 0.041 0.000 0.980 61 H CA 0.370 56.440 56.048 0.038 0.000 1.152 61 H CB 0.170 29.958 29.762 0.043 0.000 1.407 61 H HN 0.368 nan 8.280 nan 0.000 0.564 62 Q N -0.109 119.773 119.800 0.137 0.000 2.489 62 Q HA -0.195 4.147 4.340 0.002 0.000 0.259 62 Q C -0.577 175.537 176.000 0.190 0.000 0.934 62 Q CA 0.352 56.240 55.803 0.141 0.000 1.131 62 Q CB -1.984 26.842 28.738 0.147 0.000 1.472 62 Q HN 0.608 nan 8.270 nan 0.000 0.560 63 N N 0.656 119.436 118.700 0.134 0.000 2.503 63 N HA 0.390 5.131 4.740 0.002 0.000 0.267 63 N C 0.012 175.495 175.510 -0.045 0.000 1.214 63 N CA -0.408 52.699 53.050 0.094 0.000 0.959 63 N CB 0.725 39.251 38.487 0.065 0.000 1.142 63 N HN 0.125 nan 8.380 nan 0.000 0.455 64 I N 2.031 122.525 120.570 -0.126 0.000 2.517 64 I HA -0.061 4.111 4.170 0.002 0.000 0.285 64 I C 1.291 177.116 176.117 -0.488 0.000 1.106 64 I CA -0.102 60.952 61.300 -0.410 0.000 1.402 64 I CB 0.461 38.096 38.000 -0.608 0.000 1.399 64 I HN 0.511 nan 8.210 nan 0.000 0.535 65 V N 2.790 122.425 119.914 -0.466 0.000 3.645 65 V HA 0.586 4.707 4.120 0.002 0.000 0.275 65 V C 0.574 176.569 176.094 -0.165 0.000 1.356 65 V CA 0.382 62.448 62.300 -0.390 0.000 1.051 65 V CB 0.226 31.561 31.823 -0.813 0.000 0.828 65 V HN 0.781 nan 8.190 nan 0.000 0.441 66 G N 0.106 108.737 108.800 -0.281 0.000 2.673 66 G HA2 0.615 4.576 3.960 0.002 0.000 0.292 66 G HA3 0.615 4.576 3.960 0.002 0.000 0.292 66 G C -0.894 173.931 174.900 -0.124 0.000 1.450 66 G CA 0.152 45.218 45.100 -0.057 0.000 0.837 66 G HN 0.694 nan 8.290 nan 0.000 0.505 67 T N -1.814 112.770 114.554 0.050 0.000 2.900 67 T HA 0.813 5.164 4.350 0.002 0.000 0.303 67 T C -0.931 173.711 174.700 -0.097 0.000 1.142 67 T CA -0.776 61.344 62.100 0.033 0.000 1.007 67 T CB 2.121 71.146 68.868 0.262 0.000 1.156 67 T HN 1.147 nan 8.240 nan 0.000 0.490 68 I N 0.372 120.726 120.570 -0.360 0.000 2.743 68 I HA 0.641 4.812 4.170 0.002 0.000 0.292 68 I C -0.717 174.851 176.117 -0.915 0.000 1.343 68 I CA -0.441 60.610 61.300 -0.416 0.000 1.038 68 I CB 1.813 39.742 38.000 -0.118 0.000 1.311 68 I HN 1.129 nan 8.210 nan 0.000 0.426 69 G N 6.053 114.405 108.800 -0.746 0.000 2.519 69 G HA2 0.736 4.697 3.960 0.002 0.000 0.307 69 G HA3 0.736 4.697 3.960 0.002 0.000 0.307 69 G C -2.316 172.553 174.900 -0.052 0.000 1.266 69 G CA -0.563 44.129 45.100 -0.680 0.000 0.970 69 G HN 0.540 nan 8.290 nan 0.000 0.481 70 L N 1.068 122.376 121.223 0.142 0.000 2.436 70 L HA 0.681 5.022 4.340 0.002 0.000 0.268 70 L C -0.941 176.059 176.870 0.218 0.000 0.974 70 L CA -0.668 54.281 54.840 0.182 0.000 0.826 70 L CB 1.861 43.999 42.059 0.132 0.000 1.291 70 L HN 0.454 nan 8.230 nan 0.000 0.406 71 I N 4.314 124.950 120.570 0.110 0.000 2.404 71 I HA 0.461 4.633 4.170 0.002 0.000 0.293 71 I C -0.050 176.083 176.117 0.027 0.000 0.992 71 I CA -0.863 60.425 61.300 -0.021 0.000 1.149 71 I CB 1.692 39.596 38.000 -0.161 0.000 1.315 71 I HN 0.531 nan 8.210 nan 0.000 0.446 72 R N 6.027 126.531 120.500 0.008 0.000 2.316 72 R HA 0.445 4.787 4.340 0.002 0.000 0.314 72 R C -0.406 175.908 176.300 0.023 0.000 1.069 72 R CA -0.306 55.814 56.100 0.033 0.000 0.959 72 R CB 0.725 31.037 30.300 0.021 0.000 0.987 72 R HN 0.502 nan 8.270 nan 0.000 0.446 73 L N 1.799 123.060 121.223 0.064 0.000 2.657 73 L HA 0.223 4.565 4.340 0.002 0.000 0.240 73 L C 0.724 177.621 176.870 0.046 0.000 1.151 73 L CA -0.895 53.978 54.840 0.056 0.000 0.831 73 L CB 0.442 42.565 42.059 0.108 0.000 1.539 73 L HN 0.625 nan 8.230 nan 0.000 0.511 74 D N -0.912 119.510 120.400 0.036 0.000 2.411 74 D HA 0.005 4.647 4.640 0.002 0.000 0.251 74 D C 0.299 176.628 176.300 0.050 0.000 1.201 74 D CA -0.556 53.462 54.000 0.030 0.000 0.996 74 D CB 0.378 41.187 40.800 0.014 0.000 1.101 74 D HN 0.658 nan 8.370 nan 0.000 0.504 75 N N 0.227 118.952 118.700 0.042 0.000 2.747 75 N HA -0.266 4.475 4.740 0.002 0.000 0.249 75 N C -0.632 174.922 175.510 0.073 0.000 1.107 75 N CA 0.666 53.745 53.050 0.049 0.000 0.707 75 N CB -0.971 37.543 38.487 0.045 0.000 1.054 75 N HN 0.643 nan 8.380 nan 0.000 0.555 79 A N 0.678 123.666 122.820 0.280 0.000 2.343 79 A HA 0.791 5.112 4.320 0.002 0.000 0.308 79 A C -0.937 176.784 177.584 0.229 0.000 1.092 79 A CA -0.631 51.610 52.037 0.340 0.000 0.751 79 A CB 1.081 20.188 19.000 0.178 0.000 1.203 79 A HN 1.171 nan 8.150 nan 0.000 0.452 80 L N 2.448 123.814 121.223 0.238 0.000 2.349 80 L HA 0.560 4.901 4.340 0.002 0.000 0.275 80 L C -0.354 176.564 176.870 0.081 0.000 1.115 80 L CA 0.488 55.404 54.840 0.127 0.000 0.820 80 L CB 0.639 42.737 42.059 0.065 0.000 1.135 80 L HN 0.611 nan 8.230 nan 0.000 0.445 81 K N 4.239 124.669 120.400 0.049 0.000 2.508 81 K HA 0.490 4.812 4.320 0.002 0.000 0.260 81 K C -0.871 175.706 176.600 -0.038 0.000 0.949 81 K CA -0.986 55.337 56.287 0.061 0.000 0.834 81 K CB 1.774 34.423 32.500 0.250 0.000 1.365 81 K HN 0.483 nan 8.250 nan 0.000 0.437 85 V N 1.620 121.690 119.914 0.260 0.000 2.656 85 V HA 0.331 4.452 4.120 0.002 0.000 0.307 85 V C -0.605 175.657 176.094 0.279 0.000 1.051 85 V CA -0.978 61.477 62.300 0.258 0.000 0.893 85 V CB 2.069 33.933 31.823 0.068 0.000 0.999 85 V HN 0.765 nan 8.190 nan 0.000 0.426 86 D N 3.372 124.005 120.400 0.389 0.000 2.488 86 D HA 0.073 4.714 4.640 0.002 0.000 0.238 86 D C 1.227 177.680 176.300 0.256 0.000 1.138 86 D CA 0.727 54.919 54.000 0.320 0.000 0.873 86 D CB 1.619 42.668 40.800 0.416 0.000 1.183 86 D HN 0.742 nan 8.370 nan 0.000 0.458 87 K N 3.095 123.594 120.400 0.164 0.000 2.218 87 K HA -0.135 4.186 4.320 0.002 0.000 0.205 87 K C 1.866 178.540 176.600 0.122 0.000 1.046 87 K CA 1.687 58.048 56.287 0.123 0.000 0.933 87 K CB -0.868 31.670 32.500 0.064 0.000 0.728 87 K HN 0.631 nan 8.250 nan 0.000 0.454 88 G N -2.026 106.881 108.800 0.178 0.000 2.813 88 G HA2 0.189 4.150 3.960 0.002 0.000 0.209 88 G HA3 0.189 4.150 3.960 0.002 0.000 0.209 88 G C 0.751 175.600 174.900 -0.086 0.000 1.150 88 G CA 0.464 45.597 45.100 0.055 0.000 0.785 88 G HN 0.585 nan 8.290 nan 0.000 0.535 89 Y N -0.748 119.589 120.300 0.062 0.000 2.682 89 Y HA 0.352 4.903 4.550 0.002 0.000 0.251 89 Y C 2.116 178.038 175.900 0.037 0.000 1.172 89 Y CA -0.755 57.377 58.100 0.053 0.000 1.186 89 Y CB 0.589 39.092 38.460 0.072 0.000 1.216 89 Y HN 0.013 nan 8.280 nan 0.000 0.540 90 R N 0.041 120.618 120.500 0.129 0.000 2.276 90 R HA 0.033 4.375 4.340 0.002 0.000 0.203 90 R C 0.316 176.640 176.300 0.041 0.000 1.017 90 R CA 0.595 56.740 56.100 0.076 0.000 1.010 90 R CB 0.101 30.441 30.300 0.066 0.000 0.900 90 R HN 0.169 nan 8.270 nan 0.000 0.469 91 N N 0.322 119.043 118.700 0.033 0.000 2.380 91 N HA 0.122 4.863 4.740 0.002 0.000 0.255 91 N C 0.109 175.634 175.510 0.025 0.000 1.158 91 N CA 0.227 53.290 53.050 0.021 0.000 0.878 91 N CB 0.871 39.360 38.487 0.005 0.000 1.138 91 N HN 0.163 nan 8.380 nan 0.000 0.509 92 L N -0.436 120.814 121.223 0.045 0.000 3.069 92 L HA 0.116 4.458 4.340 0.002 0.000 0.271 92 L C 0.375 177.275 176.870 0.051 0.000 1.201 92 L CA -0.165 54.705 54.840 0.051 0.000 1.015 92 L CB 0.261 42.371 42.059 0.085 0.000 1.371 92 L HN -0.209 nan 8.230 nan 0.000 0.574 93 K N -0.295 120.134 120.400 0.048 0.000 3.160 93 K HA -0.186 4.135 4.320 0.002 0.000 0.280 93 K C 1.014 177.641 176.600 0.045 0.000 1.154 93 K CA 1.159 57.478 56.287 0.054 0.000 0.822 93 K CB -2.723 29.806 32.500 0.048 0.000 1.239 93 K HN 0.431 nan 8.250 nan 0.000 0.489 94 I N -0.638 119.952 120.570 0.033 0.000 2.286 94 I HA -0.093 4.078 4.170 0.002 0.000 0.245 94 I C 2.785 178.891 176.117 -0.019 0.000 1.104 94 I CA 1.824 63.133 61.300 0.014 0.000 1.397 94 I CB -0.366 37.656 38.000 0.037 0.000 1.072 94 I HN 0.560 nan 8.210 nan 0.000 0.417 95 G N 0.960 109.710 108.800 -0.083 0.000 2.440 95 G HA2 -0.340 3.622 3.960 0.002 0.000 0.218 95 G HA3 -0.340 3.622 3.960 0.002 0.000 0.218 95 G C 1.660 176.616 174.900 0.093 0.000 1.154 95 G CA 1.106 46.090 45.100 -0.193 0.000 0.767 95 G HN 0.188 nan 8.290 nan 0.000 0.552 96 K N 0.950 121.478 120.400 0.213 0.000 2.057 96 K HA -0.038 4.284 4.320 0.002 0.000 0.207 96 K C 2.329 178.995 176.600 0.109 0.000 1.049 96 K CA 1.757 58.194 56.287 0.249 0.000 0.931 96 K CB -0.375 32.231 32.500 0.176 0.000 0.714 96 K HN 0.325 nan 8.250 nan 0.000 0.440 97 K N -0.068 120.362 120.400 0.049 0.000 2.097 97 K HA -0.077 4.244 4.320 0.002 0.000 0.206 97 K C 2.027 178.602 176.600 -0.041 0.000 1.049 97 K CA 1.290 57.571 56.287 -0.009 0.000 0.933 97 K CB -0.095 32.392 32.500 -0.021 0.000 0.717 97 K HN 0.143 nan 8.250 nan 0.000 0.442 98 L N 0.553 121.765 121.223 -0.018 0.000 2.027 98 L HA -0.173 4.169 4.340 0.002 0.000 0.206 98 L C 2.405 179.279 176.870 0.007 0.000 1.074 98 L CA 0.511 55.333 54.840 -0.031 0.000 0.745 98 L CB -0.420 41.628 42.059 -0.018 0.000 0.898 98 L HN 0.230 nan 8.230 nan 0.000 0.433 99 L N 0.029 121.306 121.223 0.089 0.000 2.012 99 L HA -0.256 4.086 4.340 0.002 0.000 0.210 99 L C 2.057 178.964 176.870 0.062 0.000 1.073 99 L CA 1.923 56.846 54.840 0.138 0.000 0.748 99 L CB -0.736 41.480 42.059 0.261 0.000 0.891 99 L HN 0.225 nan 8.230 nan 0.000 0.431 100 D N -0.504 119.910 120.400 0.022 0.000 2.149 100 D HA -0.229 4.412 4.640 0.002 0.000 0.198 100 D C 2.148 178.401 176.300 -0.079 0.000 0.990 100 D CA 1.241 55.225 54.000 -0.027 0.000 0.839 100 D CB -0.077 40.701 40.800 -0.037 0.000 0.948 100 D HN 0.213 nan 8.370 nan 0.000 0.460 101 K N 0.762 121.071 120.400 -0.152 0.000 2.057 101 K HA -0.077 4.244 4.320 0.002 0.000 0.207 101 K C 1.899 178.403 176.600 -0.160 0.000 1.049 101 K CA 0.775 56.875 56.287 -0.310 0.000 0.931 101 K CB -0.484 31.632 32.500 -0.641 0.000 0.714 101 K HN -0.016 nan 8.250 nan 0.000 0.440 102 V N 1.382 121.291 119.914 -0.008 0.000 2.358 102 V HA -0.157 3.965 4.120 0.002 0.000 0.246 102 V C 1.603 177.751 176.094 0.091 0.000 1.047 102 V CA 0.882 63.273 62.300 0.151 0.000 1.035 102 V CB -0.429 31.503 31.823 0.182 0.000 0.658 102 V HN 0.203 nan 8.190 nan 0.000 0.452 106 C N 2.453 121.805 119.300 0.085 0.000 2.429 106 C HA 0.027 4.488 4.460 0.002 0.000 0.277 106 C C 2.640 177.652 174.990 0.037 0.000 1.262 106 C CA 1.060 60.115 59.018 0.062 0.000 1.733 106 C CB -0.759 27.008 27.740 0.044 0.000 2.010 106 C HN 0.543 nan 8.230 nan 0.000 0.483 107 K N 0.733 121.145 120.400 0.021 0.000 2.057 107 K HA -0.171 4.151 4.320 0.002 0.000 0.207 107 K C 1.856 178.468 176.600 0.019 0.000 1.049 107 K CA 1.439 57.732 56.287 0.009 0.000 0.931 107 K CB -0.303 32.194 32.500 -0.004 0.000 0.714 107 K HN 0.608 nan 8.250 nan 0.000 0.440 108 E N 0.838 121.055 120.200 0.029 0.000 2.118 108 E HA -0.186 4.165 4.350 0.002 0.000 0.195 108 E C 1.716 178.339 176.600 0.038 0.000 0.992 108 E CA 0.993 57.413 56.400 0.034 0.000 0.804 108 E CB 0.085 29.813 29.700 0.047 0.000 0.741 108 E HN 0.311 nan 8.360 nan 0.000 0.458 109 Q N -0.054 119.774 119.800 0.046 0.000 2.365 109 Q HA -0.008 4.333 4.340 0.002 0.000 0.203 109 Q C 0.195 176.217 176.000 0.037 0.000 0.929 109 Q CA 0.046 55.877 55.803 0.045 0.000 0.948 109 Q CB 0.201 28.973 28.738 0.057 0.000 1.043 109 Q HN 0.191 nan 8.270 nan 0.000 0.505 110 N N 0.641 119.359 118.700 0.030 0.000 2.721 110 N HA -0.166 4.576 4.740 0.002 0.000 0.249 110 N C -0.131 175.397 175.510 0.030 0.000 1.072 110 N CA 0.309 53.374 53.050 0.025 0.000 0.710 110 N CB -1.781 36.719 38.487 0.022 0.000 0.993 110 N HN 0.374 nan 8.380 nan 0.000 0.547 111 I N 0.192 120.783 120.570 0.035 0.000 2.529 111 I HA 0.127 4.298 4.170 0.002 0.000 0.284 111 I C 1.206 177.341 176.117 0.030 0.000 1.082 111 I CA -0.179 61.147 61.300 0.044 0.000 1.406 111 I CB 0.816 38.849 38.000 0.054 0.000 1.405 111 I HN 0.209 nan 8.210 nan 0.000 0.548 112 D N 4.157 124.586 120.400 0.048 0.000 2.333 112 D HA 0.182 4.823 4.640 0.002 0.000 0.208 112 D C 0.655 176.969 176.300 0.024 0.000 0.984 112 D CA 0.522 54.548 54.000 0.043 0.000 0.873 112 D CB 0.688 41.534 40.800 0.076 0.000 0.935 112 D HN 0.747 nan 8.370 nan 0.000 0.521 113 G N -0.256 108.554 108.800 0.016 0.000 2.489 113 G HA2 0.492 4.454 3.960 0.002 0.000 0.291 113 G HA3 0.492 4.454 3.960 0.002 0.000 0.291 113 G C -1.764 173.078 174.900 -0.097 0.000 1.487 113 G CA -0.819 44.191 45.100 -0.150 0.000 0.795 113 G HN -0.002 nan 8.290 nan 0.000 0.513 114 I N 0.779 121.137 120.570 -0.355 0.000 2.439 114 I HA 0.373 4.545 4.170 0.002 0.000 0.285 114 I C -0.982 175.144 176.117 0.015 0.000 1.021 114 I CA -0.738 60.536 61.300 -0.042 0.000 1.091 114 I CB 1.772 39.790 38.000 0.030 0.000 1.242 114 I HN 0.409 nan 8.210 nan 0.000 0.439 115 Y N 6.409 126.899 120.300 0.317 0.000 2.403 115 Y HA 0.716 5.267 4.550 0.002 0.000 0.323 115 Y C -0.107 176.010 175.900 0.362 0.000 1.226 115 Y CA -0.615 57.685 58.100 0.334 0.000 1.235 115 Y CB 1.711 40.288 38.460 0.195 0.000 1.248 115 Y HN 0.435 nan 8.280 nan 0.000 0.489 116 L N -0.302 121.177 121.223 0.427 0.000 2.556 116 L HA 0.943 5.284 4.340 0.002 0.000 0.257 116 L C -0.897 176.192 176.870 0.365 0.000 0.955 116 L CA -0.689 54.359 54.840 0.347 0.000 0.850 116 L CB 1.796 43.783 42.059 -0.121 0.000 1.398 116 L HN 0.596 nan 8.230 nan 0.000 0.412 117 G N 0.004 109.109 108.800 0.508 0.000 2.416 117 G HA2 0.704 4.665 3.960 0.002 0.000 0.329 117 G HA3 0.704 4.665 3.960 0.002 0.000 0.329 117 G C -1.016 173.912 174.900 0.047 0.000 1.173 117 G CA -0.017 45.286 45.100 0.339 0.000 0.929 117 G HN 0.959 nan 8.290 nan 0.000 0.475 118 T N -0.225 114.259 114.554 -0.116 0.000 2.645 118 T HA 0.652 5.003 4.350 0.002 0.000 0.300 118 T C -1.378 173.334 174.700 0.019 0.000 1.210 118 T CA -0.576 61.530 62.100 0.010 0.000 1.034 118 T CB 1.151 70.053 68.868 0.056 0.000 1.537 118 T HN 0.461 nan 8.240 nan 0.000 0.492 119 I N 2.308 123.006 120.570 0.213 0.000 2.545 119 I HA 0.351 4.522 4.170 0.002 0.000 0.292 119 I C 0.848 177.015 176.117 0.084 0.000 1.040 119 I CA -0.952 60.409 61.300 0.103 0.000 1.068 119 I CB 2.211 40.236 38.000 0.042 0.000 1.251 119 I HN 0.807 nan 8.210 nan 0.000 0.424 120 D N 4.482 124.890 120.400 0.013 0.000 2.221 120 D HA -0.213 4.428 4.640 0.002 0.000 0.204 120 D C 1.317 177.620 176.300 0.005 0.000 0.982 120 D CA 1.461 55.473 54.000 0.020 0.000 0.857 120 D CB -0.049 40.753 40.800 0.004 0.000 0.934 120 D HN 0.530 nan 8.370 nan 0.000 0.475 121 K N -0.650 119.703 120.400 -0.079 0.000 2.211 121 K HA -0.079 4.243 4.320 0.002 0.000 0.204 121 K C 0.312 176.825 176.600 -0.145 0.000 1.047 121 K CA 0.543 56.758 56.287 -0.120 0.000 0.935 121 K CB -0.300 32.066 32.500 -0.223 0.000 0.728 121 K HN 0.152 nan 8.250 nan 0.000 0.452 122 F N 1.592 121.485 119.950 -0.096 0.000 2.661 122 F HA 0.047 4.575 4.527 0.002 0.000 0.356 122 F C 1.317 177.087 175.800 -0.051 0.000 1.244 122 F CA -0.418 57.413 58.000 -0.281 0.000 1.290 122 F CB -0.372 38.410 39.000 -0.363 0.000 1.677 122 F HN -0.095 nan 8.300 nan 0.000 0.649 123 I N -0.510 120.183 120.570 0.205 0.000 2.163 123 I HA -0.287 3.884 4.170 0.002 0.000 0.243 123 I C 2.166 178.438 176.117 0.258 0.000 1.085 123 I CA 1.285 62.709 61.300 0.207 0.000 1.347 123 I CB -1.231 36.914 38.000 0.241 0.000 1.044 123 I HN 0.282 nan 8.210 nan 0.000 0.408 124 S N 0.793 116.651 115.700 0.263 0.000 2.387 124 S HA 0.036 4.508 4.470 0.002 0.000 0.226 124 S C 2.245 176.932 174.600 0.145 0.000 1.026 124 S CA 0.961 59.321 58.200 0.266 0.000 0.972 124 S CB -0.201 63.102 63.200 0.171 0.000 0.814 124 S HN 0.532 nan 8.310 nan 0.000 0.477 125 A N 1.730 124.544 122.820 -0.010 0.000 1.978 125 A HA -0.183 4.138 4.320 0.002 0.000 0.220 125 A C 2.131 179.567 177.584 -0.246 0.000 1.170 125 A CA 1.296 53.168 52.037 -0.274 0.000 0.636 125 A CB -0.500 18.305 19.000 -0.325 0.000 0.810 125 A HN 0.363 nan 8.150 nan 0.000 0.448 126 Q N -0.907 118.877 119.800 -0.028 0.000 2.050 126 Q HA -0.199 4.142 4.340 0.002 0.000 0.202 126 Q C 1.904 177.847 176.000 -0.095 0.000 0.980 126 Q CA 1.895 57.680 55.803 -0.029 0.000 0.840 126 Q CB -0.768 27.933 28.738 -0.061 0.000 0.898 126 Q HN 0.845 nan 8.270 nan 0.000 0.424 127 Y N -0.227 120.091 120.300 0.029 0.000 2.181 127 Y HA -0.192 4.359 4.550 0.002 0.000 0.288 127 Y C 2.156 178.042 175.900 -0.024 0.000 1.146 127 Y CA 1.011 59.127 58.100 0.026 0.000 1.164 127 Y CB -0.669 37.815 38.460 0.039 0.000 0.982 127 Y HN 0.084 nan 8.280 nan 0.000 0.515 128 F N -0.239 119.672 119.950 -0.066 0.000 2.065 128 F HA -0.343 4.185 4.527 0.002 0.000 0.298 128 F C 1.916 177.582 175.800 -0.223 0.000 1.112 128 F CA 1.542 59.413 58.000 -0.214 0.000 1.212 128 F CB -0.849 37.894 39.000 -0.430 0.000 0.975 128 F HN 0.009 nan 8.300 nan 0.000 0.476 129 Y N 0.323 120.497 120.300 -0.211 0.000 2.181 129 Y HA -0.172 4.379 4.550 0.002 0.000 0.288 129 Y C 2.862 178.641 175.900 -0.203 0.000 1.146 129 Y CA 1.406 59.250 58.100 -0.426 0.000 1.164 129 Y CB -1.464 36.454 38.460 -0.903 0.000 0.982 129 Y HN 0.022 nan 8.280 nan 0.000 0.515 130 S N 0.152 115.855 115.700 0.004 0.000 2.399 130 S HA -0.155 4.316 4.470 0.002 0.000 0.231 130 S C 1.499 176.122 174.600 0.039 0.000 1.022 130 S CA 1.298 59.554 58.200 0.094 0.000 0.983 130 S CB -0.312 62.960 63.200 0.120 0.000 0.803 130 S HN 0.495 nan 8.310 nan 0.000 0.480 131 N N 1.725 120.402 118.700 -0.038 0.000 2.461 131 N HA 0.090 4.831 4.740 0.002 0.000 0.188 131 N C 0.026 175.449 175.510 -0.145 0.000 1.134 131 N CA 0.326 53.332 53.050 -0.073 0.000 0.878 131 N CB -0.026 38.416 38.487 -0.075 0.000 0.972 131 N HN 0.333 nan 8.380 nan 0.000 0.456 132 N N -0.233 118.364 118.700 -0.171 0.000 2.553 132 N HA 0.180 4.921 4.740 0.002 0.000 0.298 132 N C 0.410 175.897 175.510 -0.038 0.000 1.596 132 N CA 0.138 53.089 53.050 -0.166 0.000 0.910 132 N CB 1.211 39.458 38.487 -0.401 0.000 1.336 132 N HN 0.171 nan 8.380 nan 0.000 0.497 133 G N 0.450 109.216 108.800 -0.058 0.000 2.157 133 G HA2 -0.275 3.687 3.960 0.002 0.000 0.248 133 G HA3 -0.275 3.687 3.960 0.002 0.000 0.248 133 G C -0.196 174.551 174.900 -0.255 0.000 0.979 133 G CA -0.197 44.803 45.100 -0.166 0.000 0.650 133 G HN 0.292 nan 8.290 nan 0.000 0.529 134 F N 1.526 121.441 119.950 -0.060 0.000 2.404 134 F HA 0.642 5.170 4.527 0.002 0.000 0.339 134 F C 1.084 176.969 175.800 0.140 0.000 1.105 134 F CA -0.632 57.370 58.000 0.003 0.000 1.087 134 F CB 1.101 40.073 39.000 -0.046 0.000 1.143 134 F HN 0.317 nan 8.300 nan 0.000 0.491 135 R N 1.692 122.388 120.500 0.327 0.000 2.668 135 R HA 0.501 4.843 4.340 0.002 0.000 0.279 135 R C -0.806 175.675 176.300 0.302 0.000 0.976 135 R CA -0.914 55.350 56.100 0.274 0.000 0.978 135 R CB 1.487 31.874 30.300 0.146 0.000 1.133 135 R HN 0.656 nan 8.270 nan 0.000 0.484 136 E N 2.946 123.209 120.200 0.105 0.000 2.313 136 E HA 0.259 4.611 4.350 0.002 0.000 0.276 136 E C -0.285 176.258 176.600 -0.094 0.000 1.031 136 E CA -0.643 55.613 56.400 -0.241 0.000 0.857 136 E CB 0.804 30.303 29.700 -0.335 0.000 1.040 136 E HN 0.559 nan 8.360 nan 0.000 0.408 137 I N -0.360 120.153 120.570 -0.094 0.000 3.294 137 I HA 0.550 4.722 4.170 0.002 0.000 0.311 137 I C -0.813 175.308 176.117 0.006 0.000 1.111 137 I CA -1.284 60.011 61.300 -0.010 0.000 0.976 137 I CB 1.815 39.846 38.000 0.051 0.000 1.260 137 I HN 0.248 nan 8.210 nan 0.000 0.474 138 K N 0.823 121.215 120.400 -0.014 0.000 2.095 138 K HA 0.379 4.701 4.320 0.002 0.000 0.252 138 K C 0.693 177.199 176.600 -0.156 0.000 0.977 138 K CA -0.710 55.564 56.287 -0.022 0.000 0.900 138 K CB 1.887 34.361 32.500 -0.043 0.000 1.060 138 K HN 0.556 nan 8.250 nan 0.000 0.449 139 R N 1.190 121.546 120.500 -0.239 0.000 2.117 139 R HA -0.146 4.195 4.340 0.002 0.000 0.243 139 R C 1.604 177.676 176.300 -0.381 0.000 1.143 139 R CA 2.098 57.843 56.100 -0.591 0.000 0.968 139 R CB -0.619 29.445 30.300 -0.395 0.000 0.863 139 R HN 0.907 nan 8.270 nan 0.000 0.444 140 G N -0.189 108.483 108.800 -0.213 0.000 2.625 140 G HA2 -0.164 3.797 3.960 0.002 0.000 0.214 140 G HA3 -0.164 3.797 3.960 0.002 0.000 0.214 140 G C 0.533 175.337 174.900 -0.160 0.000 1.132 140 G CA 0.535 45.539 45.100 -0.160 0.000 0.782 140 G HN 0.374 nan 8.290 nan 0.000 0.538 141 D N -0.080 120.213 120.400 -0.179 0.000 2.354 141 D HA 0.108 4.750 4.640 0.002 0.000 0.209 141 D C 1.164 177.334 176.300 -0.216 0.000 1.015 141 D CA -0.101 53.814 54.000 -0.142 0.000 0.867 141 D CB 0.416 41.170 40.800 -0.076 0.000 0.933 141 D HN 0.239 nan 8.370 nan 0.000 0.520 142 L N 2.728 123.738 121.223 -0.354 0.000 2.426 142 L HA 0.190 4.532 4.340 0.002 0.000 0.271 142 L C -1.828 174.783 176.870 -0.433 0.000 1.169 142 L CA -1.443 53.064 54.840 -0.555 0.000 0.836 142 L CB 0.173 41.842 42.059 -0.650 0.000 1.112 142 L HN -0.164 nan 8.230 nan 0.000 0.465 143 P HA 0.077 nan 4.420 nan 0.000 0.274 143 P C 0.380 177.595 177.300 -0.142 0.000 1.231 143 P CA -0.539 62.382 63.100 -0.298 0.000 0.790 143 P CB 1.103 32.608 31.700 -0.324 0.000 0.951 144 S N 0.546 116.193 115.700 -0.089 0.000 2.419 144 S HA -0.158 4.314 4.470 0.002 0.000 0.233 144 S C 1.669 176.259 174.600 -0.016 0.000 1.016 144 S CA 1.466 59.639 58.200 -0.046 0.000 0.974 144 S CB -1.400 61.775 63.200 -0.042 0.000 0.786 144 S HN 0.577 nan 8.310 nan 0.000 0.492 145 S N 0.274 115.965 115.700 -0.013 0.000 2.561 145 S HA 0.170 4.641 4.470 0.002 0.000 0.225 145 S C 0.304 174.914 174.600 0.015 0.000 0.977 145 S CA -0.532 57.665 58.200 -0.005 0.000 0.926 145 S CB -0.933 62.264 63.200 -0.005 0.000 0.769 145 S HN 0.496 nan 8.310 nan 0.000 0.533 146 F N 5.578 125.458 119.950 -0.117 0.000 2.533 146 F HA 0.328 4.857 4.527 0.003 0.000 0.378 146 F C -2.365 173.404 175.800 -0.051 0.000 1.070 146 F CA -2.740 55.203 58.000 -0.096 0.000 1.172 146 F CB 0.361 39.258 39.000 -0.171 0.000 1.085 146 F HN 0.034 nan 8.300 nan 0.000 0.552 147 P HA 0.109 nan 4.420 nan 0.000 0.276 147 P C -1.352 175.691 177.300 -0.429 0.000 1.264 147 P CA -0.137 62.728 63.100 -0.391 0.000 0.769 147 P CB 0.595 32.098 31.700 -0.329 0.000 0.840 148 K N 3.062 123.397 120.400 -0.109 0.000 2.143 148 K HA 0.499 4.821 4.320 0.002 0.000 0.272 148 K C -0.124 176.519 176.600 0.072 0.000 1.001 148 K CA -0.675 55.653 56.287 0.070 0.000 0.915 148 K CB 1.021 33.600 32.500 0.131 0.000 1.047 148 K HN 0.434 nan 8.250 nan 0.000 0.458 149 L N 2.759 124.071 121.223 0.149 0.000 2.341 149 L HA 0.180 4.521 4.340 0.002 0.000 0.278 149 L C 0.606 177.572 176.870 0.159 0.000 1.005 149 L CA -0.669 54.250 54.840 0.132 0.000 0.818 149 L CB 1.713 43.854 42.059 0.136 0.000 1.259 149 L HN 0.687 nan 8.230 nan 0.000 0.418 150 D N 1.335 121.806 120.400 0.118 0.000 2.149 150 D HA -0.152 4.489 4.640 0.002 0.000 0.198 150 D C 1.993 178.365 176.300 0.120 0.000 0.990 150 D CA 1.349 55.416 54.000 0.112 0.000 0.839 150 D CB 0.210 41.057 40.800 0.079 0.000 0.948 150 D HN 0.493 nan 8.370 nan 0.000 0.460 151 V N -0.951 119.032 119.914 0.115 0.000 2.759 151 V HA -0.075 4.046 4.120 0.002 0.000 0.256 151 V C 0.381 176.538 176.094 0.105 0.000 1.080 151 V CA 0.682 63.043 62.300 0.102 0.000 1.101 151 V CB -0.501 31.384 31.823 0.103 0.000 0.698 151 V HN -0.158 nan 8.190 nan 0.000 0.477 152 D N 3.178 123.663 120.400 0.141 0.000 2.425 152 D HA 0.170 4.812 4.640 0.002 0.000 0.247 152 D C 0.776 177.082 176.300 0.010 0.000 1.147 152 D CA 0.763 54.805 54.000 0.069 0.000 0.879 152 D CB 0.958 41.863 40.800 0.175 0.000 1.179 152 D HN 0.768 nan 8.370 nan 0.000 0.456 153 N N 0.832 119.403 118.700 -0.214 0.000 2.116 153 N HA 0.004 4.745 4.740 0.002 0.000 0.230 153 N C -0.449 174.845 175.510 -0.360 0.000 1.326 153 N CA -0.320 52.633 53.050 -0.161 0.000 0.867 153 N CB 0.748 39.226 38.487 -0.016 0.000 1.174 153 N HN 0.038 nan 8.380 nan 0.000 0.506 154 R N 0.390 120.441 120.500 -0.749 0.000 2.621 154 R HA 0.502 4.844 4.340 0.002 0.000 0.284 154 R C -1.496 174.206 176.300 -0.995 0.000 0.998 154 R CA -0.353 55.389 56.100 -0.596 0.000 0.895 154 R CB 1.037 31.233 30.300 -0.173 0.000 1.195 154 R HN 0.035 nan 8.270 nan 0.000 0.450 155 F N 1.579 121.407 119.950 -0.203 0.000 2.588 155 F HA 0.576 5.104 4.527 0.002 0.000 0.310 155 F C -0.564 175.042 175.800 -0.323 0.000 1.082 155 F CA -0.721 57.200 58.000 -0.132 0.000 0.929 155 F CB 1.637 40.561 39.000 -0.127 0.000 1.254 155 F HN 0.327 nan 8.300 nan 0.000 0.455 156 Y N 0.428 120.826 120.300 0.162 0.000 2.644 156 Y HA 0.590 5.141 4.550 0.002 0.000 0.338 156 Y C -1.508 174.574 175.900 0.303 0.000 1.119 156 Y CA -1.534 56.677 58.100 0.184 0.000 1.060 156 Y CB 2.228 40.732 38.460 0.072 0.000 1.294 156 Y HN 0.546 nan 8.280 nan 0.000 0.472 157 Y N 1.101 121.599 120.300 0.331 0.000 2.441 157 Y HA 0.613 5.164 4.550 0.002 0.000 0.334 157 Y C -1.363 174.450 175.900 -0.145 0.000 1.061 157 Y CA -1.242 56.851 58.100 -0.013 0.000 1.032 157 Y CB 1.667 39.926 38.460 -0.335 0.000 1.266 157 Y HN 0.670 nan 8.280 nan 0.000 0.441 158 R N 4.830 124.618 120.500 -1.185 0.000 2.439 158 R HA 0.411 4.752 4.340 0.002 0.000 0.310 158 R C -1.500 174.008 176.300 -1.320 0.000 0.955 158 R CA -0.689 54.653 56.100 -1.263 0.000 0.853 158 R CB 0.774 30.004 30.300 -1.783 0.000 1.171 158 R HN 0.804 nan 8.270 nan 0.000 0.449 159 N N 3.557 121.767 118.700 -0.816 0.000 2.488 159 N HA 0.154 4.896 4.740 0.002 0.000 0.274 159 N C 0.386 175.714 175.510 -0.303 0.000 1.111 159 N CA -0.193 52.598 53.050 -0.432 0.000 0.974 159 N CB 1.010 39.466 38.487 -0.052 0.000 1.089 159 N HN 0.648 nan 8.380 nan 0.000 0.465 160 L N 1.715 122.812 121.223 -0.209 0.000 2.425 160 L HA 0.152 4.493 4.340 0.002 0.000 0.215 160 L C 1.432 178.255 176.870 -0.079 0.000 1.065 160 L CA 0.076 54.829 54.840 -0.146 0.000 0.842 160 L CB -0.440 41.548 42.059 -0.119 0.000 1.033 160 L HN 0.563 nan 8.230 nan 0.000 0.474 161 K N 0.000 120.373 120.400 -0.046 0.000 2.780 161 K HA 0.000 4.321 4.320 0.002 0.000 0.191 161 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 161 K CB 0.000 32.503 32.500 0.005 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543