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 1e2y_1_G DATA FIRST_RESID 6 DATA SEQUENCE AKLNHPAPEF DDXALXPNGT FKKVSLSSYK GKYVVLFFYP XDFTFVCPTE DATA SEQUENCE IIQFSDDAKR FAEINTEVIS CSCDSEYSHL QWTSVDRKKG GLGPXAIPXL DATA SEQUENCE ADKTKAIARA YGVLDEDSGV AYRGVFIIDP NGKLRQIIIN DXPIGRNVEE DATA SEQUENCE VIRLVEALQF VEEHGEVCPA NWK 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.578 177.584 -0.011 0.000 1.274 6 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 6 A CB 0.000 18.851 19.000 -0.249 0.000 0.831 7 K N 0.500 120.933 120.400 0.055 0.000 2.185 7 K HA 0.743 5.062 4.320 -0.000 0.000 0.240 7 K C -0.501 176.158 176.600 0.099 0.000 0.983 7 K CA -0.997 55.364 56.287 0.123 0.000 0.873 7 K CB 1.451 34.126 32.500 0.292 0.000 1.118 7 K HN 0.343 nan 8.250 nan 0.000 0.441 8 L N 2.396 123.643 121.223 0.039 0.000 2.453 8 L HA 0.087 4.427 4.340 -0.000 0.000 0.261 8 L C 0.739 177.528 176.870 -0.135 0.000 1.179 8 L CA 0.632 55.472 54.840 0.000 0.000 0.813 8 L CB -0.109 41.952 42.059 0.003 0.000 1.110 8 L HN 0.667 nan 8.230 nan 0.000 0.466 9 N N 0.443 119.092 118.700 -0.084 0.000 2.678 9 N HA -0.240 4.500 4.740 -0.000 0.000 0.250 9 N C -0.548 174.849 175.510 -0.188 0.000 1.136 9 N CA 0.853 53.820 53.050 -0.137 0.000 0.757 9 N CB -1.033 37.342 38.487 -0.188 0.000 1.135 9 N HN 0.551 nan 8.380 nan 0.000 0.565 10 H N -0.376 118.702 119.070 0.013 0.000 2.538 10 H HA 0.320 4.876 4.556 -0.000 0.000 0.353 10 H C -2.107 173.216 175.328 -0.008 0.000 1.109 10 H CA -1.735 54.310 56.048 -0.004 0.000 1.192 10 H CB 1.491 31.244 29.762 -0.015 0.000 1.555 10 H HN -0.067 nan 8.280 nan 0.000 0.518 11 P HA -0.059 nan 4.420 nan 0.000 0.257 11 P C -0.072 177.245 177.300 0.028 0.000 1.162 11 P CA 0.142 63.272 63.100 0.050 0.000 0.762 11 P CB 0.150 31.861 31.700 0.019 0.000 0.753 12 A N 6.550 129.393 122.820 0.040 0.000 2.547 12 A HA 0.216 4.536 4.320 -0.000 0.000 0.233 12 A C -1.846 175.721 177.584 -0.028 0.000 1.067 12 A CA -0.866 51.188 52.037 0.028 0.000 0.763 12 A CB -1.456 17.640 19.000 0.161 0.000 1.007 12 A HN 0.423 nan 8.150 nan 0.000 0.506 13 P HA 0.181 nan 4.420 nan 0.000 0.263 13 P C -0.335 177.008 177.300 0.073 0.000 1.195 13 P CA 0.170 63.180 63.100 -0.151 0.000 0.762 13 P CB 0.484 31.896 31.700 -0.480 0.000 0.799 14 E N 3.701 123.909 120.200 0.013 0.000 2.344 14 E HA 0.269 4.619 4.350 -0.000 0.000 0.270 14 E C -0.990 175.653 176.600 0.071 0.000 1.021 14 E CA -0.077 56.302 56.400 -0.037 0.000 0.887 14 E CB -0.153 29.508 29.700 -0.064 0.000 0.997 14 E HN 0.286 nan 8.360 nan 0.000 0.429 15 F N 1.770 121.770 119.950 0.084 0.000 2.532 15 F HA 0.671 5.198 4.527 -0.000 0.000 0.321 15 F C -0.820 175.008 175.800 0.046 0.000 1.089 15 F CA -1.284 56.757 58.000 0.068 0.000 0.926 15 F CB 1.741 40.778 39.000 0.060 0.000 1.168 15 F HN 0.220 nan 8.300 nan 0.000 0.459 16 D N 2.497 123.041 120.400 0.241 0.000 2.365 16 D HA 0.268 4.908 4.640 -0.000 0.000 0.235 16 D C -1.899 174.482 176.300 0.135 0.000 1.368 16 D CA 0.158 54.244 54.000 0.142 0.000 1.001 16 D CB 1.313 42.140 40.800 0.045 0.000 1.364 16 D HN 0.805 nan 8.370 nan 0.000 0.577 23 N N 0.993 119.706 118.700 0.021 0.000 2.004 23 N HA -0.031 4.709 4.740 -0.000 0.000 0.196 23 N C 1.301 176.800 175.510 -0.018 0.000 1.064 23 N CA 2.334 55.384 53.050 0.000 0.000 0.855 23 N CB -0.892 37.593 38.487 -0.004 0.000 1.056 23 N HN 0.349 nan 8.380 nan 0.000 0.423 24 G N -1.150 107.627 108.800 -0.038 0.000 4.616 24 G HA2 0.038 3.998 3.960 -0.000 0.000 0.214 24 G HA3 0.038 3.998 3.960 -0.000 0.000 0.214 24 G C -0.191 174.593 174.900 -0.194 0.000 0.653 24 G CA 0.015 45.054 45.100 -0.100 0.000 0.816 24 G HN 0.455 nan 8.290 nan 0.000 0.601 25 T N 0.839 115.332 114.554 -0.102 0.000 2.788 25 T HA 0.570 4.920 4.350 -0.000 0.000 0.287 25 T C -0.800 173.918 174.700 0.030 0.000 1.007 25 T CA 0.202 62.248 62.100 -0.092 0.000 1.005 25 T CB 1.195 70.064 68.868 0.001 0.000 1.012 25 T HN -0.025 nan 8.240 nan 0.000 0.530 26 F N 1.622 121.566 119.950 -0.009 0.000 2.382 26 F HA 0.511 5.037 4.527 -0.000 0.000 0.361 26 F C 0.354 176.165 175.800 0.018 0.000 1.109 26 F CA -1.342 56.658 58.000 -0.001 0.000 1.031 26 F CB 1.031 40.020 39.000 -0.019 0.000 1.234 26 F HN 0.358 nan 8.300 nan 0.000 0.445 27 K N 3.014 123.543 120.400 0.215 0.000 2.316 27 K HA 0.398 4.718 4.320 -0.000 0.000 0.251 27 K C -0.766 175.891 176.600 0.095 0.000 0.934 27 K CA -0.875 55.487 56.287 0.125 0.000 0.802 27 K CB 1.936 34.494 32.500 0.096 0.000 1.171 27 K HN 0.498 nan 8.250 nan 0.000 0.426 28 K N 3.551 123.993 120.400 0.071 0.000 2.284 28 K HA 0.188 4.508 4.320 -0.000 0.000 0.287 28 K C -1.014 175.634 176.600 0.079 0.000 1.081 28 K CA -0.523 55.802 56.287 0.063 0.000 0.910 28 K CB 0.808 33.335 32.500 0.044 0.000 1.088 28 K HN 0.310 nan 8.250 nan 0.000 0.478 29 V N 3.186 123.174 119.914 0.123 0.000 2.532 29 V HA 0.348 4.467 4.120 -0.000 0.000 0.295 29 V C -0.104 176.120 176.094 0.217 0.000 1.041 29 V CA -0.651 61.754 62.300 0.176 0.000 0.926 29 V CB 1.507 33.491 31.823 0.268 0.000 0.992 29 V HN 0.907 nan 8.190 nan 0.000 0.457 30 S N 3.521 119.294 115.700 0.123 0.000 2.526 30 S HA 0.461 4.930 4.470 -0.000 0.000 0.293 30 S C 0.269 174.723 174.600 -0.244 0.000 1.092 30 S CA -0.620 57.535 58.200 -0.075 0.000 0.980 30 S CB 1.781 64.935 63.200 -0.077 0.000 1.048 30 S HN 0.620 nan 8.310 nan 0.000 0.483 31 L N 3.835 124.497 121.223 -0.934 0.000 2.191 31 L HA -0.004 4.336 4.340 -0.000 0.000 0.212 31 L C 2.418 179.190 176.870 -0.162 0.000 1.103 31 L CA 2.581 56.947 54.840 -0.791 0.000 0.769 31 L CB -0.791 40.607 42.059 -1.103 0.000 0.908 31 L HN 0.963 nan 8.230 nan 0.000 0.438 32 S N -2.500 113.107 115.700 -0.154 0.000 2.453 32 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 32 S C 1.954 176.541 174.600 -0.022 0.000 1.005 32 S CA 0.941 59.103 58.200 -0.064 0.000 0.949 32 S CB -0.627 62.530 63.200 -0.072 0.000 0.774 32 S HN 0.503 nan 8.310 nan 0.000 0.510 33 S N 1.238 116.919 115.700 -0.031 0.000 2.383 33 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 33 S C 1.187 175.705 174.600 -0.137 0.000 1.030 33 S CA 1.449 59.580 58.200 -0.116 0.000 1.002 33 S CB -0.633 62.433 63.200 -0.224 0.000 0.829 33 S HN 0.752 nan 8.310 nan 0.000 0.467 34 Y N 1.284 121.570 120.300 -0.023 0.000 2.529 34 Y HA 0.219 4.768 4.550 -0.000 0.000 0.290 34 Y C 0.966 176.859 175.900 -0.011 0.000 1.177 34 Y CA -0.167 57.935 58.100 0.004 0.000 1.305 34 Y CB -0.302 38.179 38.460 0.034 0.000 1.047 34 Y HN 0.057 nan 8.280 nan 0.000 0.522 35 K N 0.988 121.444 120.400 0.094 0.000 2.320 35 K HA 0.107 4.426 4.320 -0.000 0.000 0.269 35 K C 0.923 177.541 176.600 0.029 0.000 1.182 35 K CA 1.196 57.506 56.287 0.039 0.000 1.190 35 K CB -0.618 31.885 32.500 0.005 0.000 0.850 35 K HN 0.553 nan 8.250 nan 0.000 0.467 36 G N 3.472 112.287 108.800 0.025 0.000 3.110 36 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.205 36 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.205 36 G C -0.518 174.406 174.900 0.040 0.000 1.019 36 G CA -0.512 44.601 45.100 0.021 0.000 0.826 36 G HN 0.521 nan 8.290 nan 0.000 0.481 37 K N -0.275 120.175 120.400 0.084 0.000 2.306 37 K HA 0.682 5.002 4.320 -0.000 0.000 0.236 37 K C -1.098 175.563 176.600 0.102 0.000 1.013 37 K CA -0.989 55.384 56.287 0.144 0.000 0.857 37 K CB 1.663 34.295 32.500 0.220 0.000 1.214 37 K HN 0.041 nan 8.250 nan 0.000 0.449 38 Y N 0.375 120.739 120.300 0.106 0.000 2.304 38 Y HA 0.248 4.798 4.550 -0.000 0.000 0.327 38 Y C 0.121 176.049 175.900 0.048 0.000 1.209 38 Y CA -0.304 57.847 58.100 0.084 0.000 1.299 38 Y CB 1.124 39.642 38.460 0.097 0.000 1.249 38 Y HN 0.092 nan 8.280 nan 0.000 0.519 39 V N 3.270 123.270 119.914 0.143 0.000 2.735 39 V HA 0.454 4.574 4.120 -0.000 0.000 0.310 39 V C -0.943 175.150 176.094 -0.003 0.000 1.061 39 V CA -1.040 61.246 62.300 -0.024 0.000 0.913 39 V CB 2.000 33.715 31.823 -0.179 0.000 1.005 39 V HN 0.408 nan 8.190 nan 0.000 0.428 40 V N 5.117 124.971 119.914 -0.100 0.000 2.326 40 V HA 0.418 4.538 4.120 -0.000 0.000 0.281 40 V C -0.518 175.537 176.094 -0.066 0.000 1.015 40 V CA -0.385 61.871 62.300 -0.073 0.000 0.823 40 V CB 1.397 33.082 31.823 -0.230 0.000 1.009 40 V HN 0.666 nan 8.190 nan 0.000 0.436 41 L N 7.693 128.904 121.223 -0.020 0.000 2.289 41 L HA 0.820 5.160 4.340 -0.000 0.000 0.285 41 L C -0.775 176.098 176.870 0.005 0.000 1.049 41 L CA 0.028 54.767 54.840 -0.168 0.000 0.804 41 L CB 1.063 42.919 42.059 -0.340 0.000 1.195 41 L HN 0.556 nan 8.230 nan 0.000 0.428 42 F N 3.084 122.770 119.950 -0.439 0.000 2.601 42 F HA 0.775 5.301 4.527 -0.000 0.000 0.309 42 F C -1.722 173.881 175.800 -0.329 0.000 1.089 42 F CA -1.464 56.380 58.000 -0.261 0.000 0.940 42 F CB 0.794 39.507 39.000 -0.478 0.000 1.273 42 F HN 0.252 nan 8.300 nan 0.000 0.450 43 F N 2.152 122.046 119.950 -0.094 0.000 2.523 43 F HA 0.748 5.275 4.527 -0.000 0.000 0.329 43 F C -0.615 175.202 175.800 0.028 0.000 1.061 43 F CA -1.330 56.559 58.000 -0.185 0.000 0.967 43 F CB 1.769 40.713 39.000 -0.094 0.000 1.218 43 F HN 0.631 nan 8.300 nan 0.000 0.480 44 Y N -0.978 119.364 120.300 0.070 0.000 2.544 44 Y HA 0.756 5.306 4.550 -0.000 0.000 0.342 44 Y C -3.248 172.667 175.900 0.024 0.000 1.062 44 Y CA -3.350 54.789 58.100 0.066 0.000 1.023 44 Y CB 0.485 38.977 38.460 0.053 0.000 1.308 44 Y HN 0.292 nan 8.280 nan 0.000 0.457 48 F N 2.333 121.793 119.950 -0.816 0.000 2.678 48 F HA 0.309 4.835 4.527 -0.000 0.000 0.358 48 F C 0.988 176.659 175.800 -0.215 0.000 1.256 48 F CA 0.034 57.683 58.000 -0.586 0.000 1.278 48 F CB -0.264 38.570 39.000 -0.277 0.000 1.681 48 F HN -0.235 nan 8.300 nan 0.000 0.661 49 T N 1.281 115.789 114.554 -0.077 0.000 2.901 49 T HA 0.061 4.411 4.350 -0.000 0.000 0.301 49 T C 0.840 175.760 174.700 0.367 0.000 1.012 49 T CA -0.209 61.965 62.100 0.124 0.000 1.135 49 T CB 0.256 69.207 68.868 0.138 0.000 0.936 49 T HN 0.302 nan 8.240 nan 0.000 0.539 50 F N 5.262 125.264 119.950 0.087 0.000 2.754 50 F HA 0.225 4.751 4.527 -0.000 0.000 0.303 50 F C 0.970 176.824 175.800 0.090 0.000 1.196 50 F CA -0.492 57.561 58.000 0.088 0.000 1.416 50 F CB -1.132 37.904 39.000 0.060 0.000 1.092 50 F HN 0.466 nan 8.300 nan 0.000 0.541 51 V N -3.894 116.175 119.914 0.258 0.000 3.119 51 V HA 0.465 4.584 4.120 -0.000 0.000 0.309 51 V C -0.228 175.961 176.094 0.158 0.000 1.304 51 V CA -1.368 61.030 62.300 0.163 0.000 1.057 51 V CB 1.354 33.263 31.823 0.143 0.000 1.150 51 V HN -0.210 nan 8.190 nan 0.000 0.474 52 C N 1.816 121.184 119.300 0.113 0.000 2.349 52 C HA 0.527 4.987 4.460 -0.000 0.000 0.348 52 C C -1.531 173.520 174.990 0.101 0.000 1.223 52 C CA -0.429 58.644 59.018 0.091 0.000 1.746 52 C CB 0.190 27.961 27.740 0.053 0.000 2.360 52 C HN 0.785 nan 8.230 nan 0.000 0.533 53 P HA 0.002 nan 4.420 nan 0.000 0.288 53 P C 1.252 178.562 177.300 0.017 0.000 1.448 53 P CA 0.712 63.859 63.100 0.077 0.000 0.764 53 P CB -0.100 31.573 31.700 -0.045 0.000 1.472 54 T N -0.914 113.660 114.554 0.034 0.000 2.699 54 T HA -0.243 4.106 4.350 -0.000 0.000 0.268 54 T C 1.619 176.341 174.700 0.037 0.000 1.036 54 T CA 1.542 63.652 62.100 0.017 0.000 1.147 54 T CB -0.345 68.534 68.868 0.018 0.000 0.862 54 T HN 0.398 nan 8.240 nan 0.000 0.446 55 E N 0.571 120.822 120.200 0.084 0.000 2.012 55 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 55 E C 2.187 178.933 176.600 0.244 0.000 1.007 55 E CA 1.418 57.909 56.400 0.151 0.000 0.816 55 E CB -0.288 29.535 29.700 0.204 0.000 0.762 55 E HN 0.506 nan 8.360 nan 0.000 0.451 56 I N 0.930 121.627 120.570 0.212 0.000 2.151 56 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 56 I C 2.531 178.755 176.117 0.177 0.000 1.080 56 I CA 1.199 62.640 61.300 0.235 0.000 1.339 56 I CB -0.421 37.553 38.000 -0.043 0.000 1.039 56 I HN 0.251 nan 8.210 nan 0.000 0.409 57 I N -0.035 120.560 120.570 0.042 0.000 2.127 57 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 57 I C 2.758 178.894 176.117 0.031 0.000 1.075 57 I CA 1.243 62.544 61.300 0.001 0.000 1.334 57 I CB -0.569 37.399 38.000 -0.054 0.000 1.040 57 I HN 0.326 nan 8.210 nan 0.000 0.405 58 Q N 0.444 120.243 119.800 -0.002 0.000 2.182 58 Q HA -0.257 4.082 4.340 -0.000 0.000 0.213 58 Q C 2.181 178.114 176.000 -0.113 0.000 1.000 58 Q CA 2.164 57.912 55.803 -0.092 0.000 0.889 58 Q CB -0.528 28.102 28.738 -0.180 0.000 0.932 58 Q HN 0.459 nan 8.270 nan 0.000 0.415 59 F N -0.195 119.696 119.950 -0.097 0.000 2.075 59 F HA -0.189 4.338 4.527 -0.000 0.000 0.297 59 F C 2.896 178.702 175.800 0.012 0.000 1.113 59 F CA 1.430 59.370 58.000 -0.100 0.000 1.218 59 F CB -0.862 37.888 39.000 -0.418 0.000 0.984 59 F HN 0.025 nan 8.300 nan 0.000 0.472 60 S N -0.151 115.673 115.700 0.207 0.000 2.374 60 S HA -0.232 4.237 4.470 -0.000 0.000 0.227 60 S C 1.821 176.477 174.600 0.094 0.000 1.037 60 S CA 1.990 60.271 58.200 0.135 0.000 1.024 60 S CB -0.472 62.773 63.200 0.074 0.000 0.861 60 S HN 0.305 nan 8.310 nan 0.000 0.456 61 D N 1.020 121.452 120.400 0.053 0.000 2.077 61 D HA -0.050 4.590 4.640 -0.000 0.000 0.196 61 D C 1.347 177.666 176.300 0.032 0.000 0.986 61 D CA 1.341 55.354 54.000 0.021 0.000 0.829 61 D CB -0.889 39.902 40.800 -0.016 0.000 0.983 61 D HN 0.473 nan 8.370 nan 0.000 0.453 62 D N 0.457 120.868 120.400 0.018 0.000 2.403 62 D HA 0.004 4.644 4.640 -0.000 0.000 0.227 62 D C 1.699 178.098 176.300 0.164 0.000 0.995 62 D CA 0.532 54.531 54.000 -0.001 0.000 0.928 62 D CB 0.001 40.726 40.800 -0.125 0.000 0.887 62 D HN 0.131 nan 8.370 nan 0.000 0.529 63 A N 0.740 123.690 122.820 0.217 0.000 1.892 63 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 63 A C 2.092 179.804 177.584 0.214 0.000 1.188 63 A CA 1.534 53.731 52.037 0.266 0.000 0.631 63 A CB -0.325 18.781 19.000 0.177 0.000 0.822 63 A HN 0.039 nan 8.150 nan 0.000 0.447 64 K N -0.417 120.056 120.400 0.121 0.000 1.991 64 K HA -0.144 4.175 4.320 -0.000 0.000 0.212 64 K C 2.245 178.888 176.600 0.071 0.000 1.049 64 K CA 1.923 58.259 56.287 0.083 0.000 0.932 64 K CB -0.375 32.150 32.500 0.042 0.000 0.717 64 K HN 0.462 nan 8.250 nan 0.000 0.441 65 R N -1.038 119.470 120.500 0.014 0.000 2.117 65 R HA -0.166 4.173 4.340 -0.000 0.000 0.243 65 R C 2.028 178.294 176.300 -0.057 0.000 1.143 65 R CA 1.672 57.733 56.100 -0.065 0.000 0.968 65 R CB -0.344 29.854 30.300 -0.171 0.000 0.863 65 R HN 0.143 nan 8.270 nan 0.000 0.444 66 F N 0.288 120.251 119.950 0.022 0.000 2.084 66 F HA -0.005 4.521 4.527 -0.000 0.000 0.296 66 F C 2.518 178.352 175.800 0.057 0.000 1.111 66 F CA 1.364 59.388 58.000 0.040 0.000 1.224 66 F CB -0.857 38.181 39.000 0.064 0.000 0.991 66 F HN 0.129 nan 8.300 nan 0.000 0.471 67 A N -0.453 122.535 122.820 0.279 0.000 1.948 67 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 67 A C 2.123 179.791 177.584 0.140 0.000 1.177 67 A CA 2.062 54.213 52.037 0.190 0.000 0.636 67 A CB -0.999 18.090 19.000 0.148 0.000 0.815 67 A HN 0.480 nan 8.150 nan 0.000 0.449 68 E N -1.454 118.810 120.200 0.105 0.000 2.209 68 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 68 E C 0.574 177.217 176.600 0.071 0.000 0.993 68 E CA 0.926 57.365 56.400 0.066 0.000 0.819 68 E CB -0.037 29.680 29.700 0.029 0.000 0.745 68 E HN 0.535 nan 8.360 nan 0.000 0.477 69 I N 0.764 121.391 120.570 0.095 0.000 3.731 69 I HA 0.090 4.260 4.170 -0.000 0.000 0.341 69 I C 0.116 176.307 176.117 0.123 0.000 1.532 69 I CA 0.242 61.593 61.300 0.087 0.000 1.163 69 I CB -0.807 37.227 38.000 0.056 0.000 1.339 69 I HN 0.109 nan 8.210 nan 0.000 0.449 70 N N 0.995 119.785 118.700 0.149 0.000 2.708 70 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 70 N C -0.456 175.209 175.510 0.259 0.000 1.123 70 N CA 0.887 54.053 53.050 0.193 0.000 0.739 70 N CB -0.530 38.084 38.487 0.212 0.000 1.113 70 N HN 0.604 nan 8.380 nan 0.000 0.561 71 T N -2.103 112.602 114.554 0.251 0.000 2.841 71 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 71 T C -0.524 174.291 174.700 0.192 0.000 1.000 71 T CA -0.812 61.442 62.100 0.256 0.000 0.977 71 T CB 2.599 71.622 68.868 0.259 0.000 0.979 71 T HN 0.247 nan 8.240 nan 0.000 0.446 72 E N 1.305 121.597 120.200 0.153 0.000 2.202 72 E HA 0.621 4.971 4.350 -0.000 0.000 0.272 72 E C -0.620 175.962 176.600 -0.031 0.000 0.951 72 E CA -0.877 55.609 56.400 0.143 0.000 0.813 72 E CB 1.814 31.726 29.700 0.353 0.000 1.151 72 E HN 0.789 nan 8.360 nan 0.000 0.398 73 V N 3.180 123.075 119.914 -0.031 0.000 2.960 73 V HA 0.792 4.912 4.120 -0.000 0.000 0.315 73 V C -0.915 175.183 176.094 0.006 0.000 1.087 73 V CA -0.671 61.568 62.300 -0.101 0.000 0.982 73 V CB 1.636 33.353 31.823 -0.175 0.000 1.039 73 V HN 0.797 nan 8.190 nan 0.000 0.437 74 I N 3.169 123.730 120.570 -0.016 0.000 2.743 74 I HA 0.631 4.800 4.170 -0.000 0.000 0.292 74 I C -0.161 175.787 176.117 -0.282 0.000 1.343 74 I CA 0.035 61.291 61.300 -0.072 0.000 1.038 74 I CB 2.250 40.166 38.000 -0.140 0.000 1.311 74 I HN 1.153 nan 8.210 nan 0.000 0.426 75 S N 6.370 121.819 115.700 -0.417 0.000 2.694 75 S HA 0.782 5.252 4.470 -0.000 0.000 0.278 75 S C -0.571 173.561 174.600 -0.781 0.000 1.152 75 S CA -0.288 57.298 58.200 -1.025 0.000 1.010 75 S CB 1.729 64.506 63.200 -0.704 0.000 1.104 75 S HN 0.977 nan 8.310 nan 0.000 0.547 76 C N 0.934 119.729 119.300 -0.843 0.000 3.279 76 C HA 0.734 5.194 4.460 -0.000 0.000 0.386 76 C C -0.830 173.672 174.990 -0.814 0.000 1.081 76 C CA 0.416 58.987 59.018 -0.744 0.000 1.192 76 C CB 0.474 27.585 27.740 -1.048 0.000 1.552 76 C HN 1.673 nan 8.230 nan 0.000 0.559 77 S N 2.485 117.846 115.700 -0.566 0.000 2.611 77 S HA 0.485 4.955 4.470 -0.000 0.000 0.268 77 S C -0.286 174.164 174.600 -0.252 0.000 1.156 77 S CA -0.349 57.509 58.200 -0.570 0.000 0.817 77 S CB 0.702 63.240 63.200 -1.103 0.000 1.122 77 S HN 1.133 nan 8.310 nan 0.000 0.466 78 C N 1.977 121.164 119.300 -0.188 0.000 2.377 78 C HA 0.399 4.859 4.460 -0.000 0.000 0.341 78 C C 0.158 175.071 174.990 -0.129 0.000 1.304 78 C CA -0.486 58.456 59.018 -0.127 0.000 1.690 78 C CB -2.510 25.175 27.740 -0.091 0.000 1.808 78 C HN 0.593 nan 8.230 nan 0.000 0.592 79 D N 0.937 121.251 120.400 -0.144 0.000 2.268 79 D HA 0.265 4.905 4.640 -0.000 0.000 0.249 79 D C 0.007 176.133 176.300 -0.290 0.000 1.008 79 D CA 0.249 54.159 54.000 -0.150 0.000 0.939 79 D CB 1.716 42.476 40.800 -0.067 0.000 1.170 79 D HN 0.328 nan 8.370 nan 0.000 0.468 80 S N -0.003 115.571 115.700 -0.210 0.000 2.562 80 S HA 0.007 4.476 4.470 -0.000 0.000 0.281 80 S C 1.333 175.759 174.600 -0.290 0.000 1.333 80 S CA -0.526 57.549 58.200 -0.209 0.000 1.052 80 S CB 0.918 64.064 63.200 -0.090 0.000 0.884 80 S HN 0.487 nan 8.310 nan 0.000 0.506 81 E N 1.332 121.361 120.200 -0.285 0.000 2.147 81 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 81 E C 0.896 177.535 176.600 0.066 0.000 1.005 81 E CA 1.668 57.881 56.400 -0.312 0.000 0.810 81 E CB -0.691 28.602 29.700 -0.679 0.000 0.736 81 E HN 0.840 nan 8.360 nan 0.000 0.460 82 Y N 1.339 121.626 120.300 -0.022 0.000 2.263 82 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 82 Y C 2.922 178.971 175.900 0.247 0.000 1.130 82 Y CA 0.939 59.186 58.100 0.244 0.000 1.179 82 Y CB -0.580 37.978 38.460 0.164 0.000 0.998 82 Y HN 0.080 nan 8.280 nan 0.000 0.532 83 S N -1.077 114.817 115.700 0.323 0.000 2.383 83 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 83 S C 1.859 176.683 174.600 0.373 0.000 1.026 83 S CA 1.106 59.512 58.200 0.343 0.000 0.981 83 S CB -0.295 63.009 63.200 0.175 0.000 0.818 83 S HN 0.449 nan 8.310 nan 0.000 0.472 84 H N 1.171 120.359 119.070 0.198 0.000 2.265 84 H HA -0.067 4.488 4.556 -0.000 0.000 0.295 84 H C 2.070 177.590 175.328 0.320 0.000 1.084 84 H CA 1.756 57.945 56.048 0.235 0.000 1.261 84 H CB -1.122 28.768 29.762 0.213 0.000 1.360 84 H HN 0.346 nan 8.280 nan 0.000 0.487 85 L N 0.984 122.471 121.223 0.441 0.000 2.043 85 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 85 L C 2.467 179.527 176.870 0.316 0.000 1.075 85 L CA 1.968 56.992 54.840 0.306 0.000 0.752 85 L CB -0.743 41.436 42.059 0.200 0.000 0.891 85 L HN 0.224 nan 8.230 nan 0.000 0.432 86 Q N -1.504 118.538 119.800 0.404 0.000 2.181 86 Q HA -0.291 4.049 4.340 -0.000 0.000 0.205 86 Q C 1.879 178.221 176.000 0.571 0.000 0.980 86 Q CA 2.192 58.247 55.803 0.419 0.000 0.862 86 Q CB -0.751 28.258 28.738 0.452 0.000 0.905 86 Q HN 0.649 nan 8.270 nan 0.000 0.429 87 W N -0.188 121.387 121.300 0.458 0.000 2.476 87 W HA 0.105 4.765 4.660 -0.000 0.000 0.281 87 W C 2.032 178.657 176.519 0.178 0.000 1.230 87 W CA 1.538 59.117 57.345 0.389 0.000 1.287 87 W CB -0.639 28.866 29.460 0.075 0.000 1.108 87 W HN 0.138 nan 8.180 nan 0.000 0.567 88 T N -0.998 113.689 114.554 0.221 0.000 3.023 88 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 88 T C 2.156 176.882 174.700 0.043 0.000 1.093 88 T CA 1.829 63.951 62.100 0.036 0.000 1.129 88 T CB -0.353 68.554 68.868 0.066 0.000 0.899 88 T HN 0.192 nan 8.240 nan 0.000 0.491 89 S N 0.177 115.944 115.700 0.112 0.000 2.395 89 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 89 S C 0.887 175.527 174.600 0.066 0.000 1.027 89 S CA 0.084 58.331 58.200 0.079 0.000 0.965 89 S CB -0.500 62.758 63.200 0.096 0.000 0.812 89 S HN 0.207 nan 8.310 nan 0.000 0.482 90 V N 3.392 123.369 119.914 0.105 0.000 2.655 90 V HA 0.127 4.247 4.120 -0.000 0.000 0.300 90 V C -0.227 175.878 176.094 0.019 0.000 1.044 90 V CA -0.176 62.176 62.300 0.086 0.000 1.095 90 V CB 0.178 32.101 31.823 0.167 0.000 0.952 90 V HN 0.437 nan 8.190 nan 0.000 0.485 91 D N 3.535 123.943 120.400 0.014 0.000 2.417 91 D HA 0.116 4.756 4.640 -0.000 0.000 0.250 91 D C 1.218 177.502 176.300 -0.027 0.000 1.166 91 D CA -0.032 53.961 54.000 -0.012 0.000 0.881 91 D CB 0.435 41.233 40.800 -0.003 0.000 1.164 91 D HN 0.433 nan 8.370 nan 0.000 0.467 92 R N 2.564 123.029 120.500 -0.058 0.000 2.174 92 R HA -0.301 4.039 4.340 -0.000 0.000 0.253 92 R C 1.500 177.777 176.300 -0.039 0.000 1.165 92 R CA 1.513 57.568 56.100 -0.075 0.000 0.984 92 R CB 0.111 30.362 30.300 -0.081 0.000 0.873 92 R HN 0.170 nan 8.270 nan 0.000 0.456 93 K N 0.563 120.949 120.400 -0.023 0.000 2.147 93 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 93 K C 0.849 177.449 176.600 -0.000 0.000 1.049 93 K CA 1.212 57.492 56.287 -0.012 0.000 0.936 93 K CB 0.175 32.669 32.500 -0.010 0.000 0.722 93 K HN -0.161 nan 8.250 nan 0.000 0.446 94 K N 0.017 120.422 120.400 0.009 0.000 3.000 94 K HA 0.177 4.497 4.320 -0.000 0.000 0.239 94 K C -0.060 176.570 176.600 0.051 0.000 1.269 94 K CA 0.189 56.491 56.287 0.025 0.000 1.220 94 K CB -0.227 32.289 32.500 0.028 0.000 1.645 94 K HN 0.361 nan 8.250 nan 0.000 0.423 95 G N 0.550 109.379 108.800 0.048 0.000 2.180 95 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.263 95 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.263 95 G C 0.544 175.530 174.900 0.143 0.000 0.989 95 G CA 0.580 45.738 45.100 0.097 0.000 0.692 95 G HN 0.639 nan 8.290 nan 0.000 0.526 96 G N -1.564 107.269 108.800 0.055 0.000 2.494 96 G HA2 0.591 4.551 3.960 -0.000 0.000 0.270 96 G HA3 0.591 4.551 3.960 -0.000 0.000 0.270 96 G C 0.864 175.572 174.900 -0.320 0.000 1.423 96 G CA 0.256 45.340 45.100 -0.025 0.000 1.055 96 G HN 0.775 nan 8.290 nan 0.000 0.536 97 L N -1.085 119.822 121.223 -0.527 0.000 2.624 97 L HA 0.480 4.820 4.340 -0.000 0.000 0.222 97 L C 1.339 178.010 176.870 -0.333 0.000 1.046 97 L CA 1.717 56.157 54.840 -0.666 0.000 0.872 97 L CB -0.451 40.901 42.059 -1.179 0.000 1.190 97 L HN 1.301 nan 8.230 nan 0.000 0.487 98 G N 0.480 109.149 108.800 -0.218 0.000 2.825 98 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.684 98 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.684 98 G C -2.219 172.620 174.900 -0.102 0.000 1.528 98 G CA -0.463 44.567 45.100 -0.117 0.000 0.963 98 G HN 0.275 nan 8.290 nan 0.000 0.577 102 I N 1.490 122.117 120.570 0.095 0.000 2.441 102 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 102 I C -2.332 173.844 176.117 0.097 0.000 0.994 102 I CA -2.250 59.119 61.300 0.115 0.000 1.144 102 I CB 0.707 38.798 38.000 0.151 0.000 1.314 102 I HN -0.033 nan 8.210 nan 0.000 0.445 106 A N 1.464 124.226 122.820 -0.096 0.000 2.522 106 A HA 0.597 4.917 4.320 -0.000 0.000 0.285 106 A C -1.242 176.251 177.584 -0.151 0.000 1.198 106 A CA -0.522 51.400 52.037 -0.192 0.000 0.742 106 A CB 0.485 19.254 19.000 -0.386 0.000 1.176 106 A HN 0.577 nan 8.150 nan 0.000 0.444 107 D N 2.241 122.565 120.400 -0.127 0.000 2.499 107 D HA 0.191 4.831 4.640 -0.000 0.000 0.225 107 D C 0.398 176.650 176.300 -0.080 0.000 1.124 107 D CA -0.472 53.480 54.000 -0.081 0.000 0.938 107 D CB 0.979 41.755 40.800 -0.040 0.000 1.014 107 D HN 0.426 nan 8.370 nan 0.000 0.517 108 K N 0.365 120.709 120.400 -0.093 0.000 2.280 108 K HA -0.123 4.196 4.320 -0.000 0.000 0.202 108 K C 1.786 178.350 176.600 -0.060 0.000 1.047 108 K CA 1.050 57.285 56.287 -0.087 0.000 0.942 108 K CB 0.073 32.514 32.500 -0.098 0.000 0.739 108 K HN 0.344 nan 8.250 nan 0.000 0.457 109 T N -0.105 114.422 114.554 -0.046 0.000 2.985 109 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 109 T C 0.551 175.240 174.700 -0.019 0.000 1.076 109 T CA 0.884 62.966 62.100 -0.029 0.000 1.135 109 T CB -0.051 68.807 68.868 -0.017 0.000 0.890 109 T HN 0.222 nan 8.240 nan 0.000 0.480 110 K N -1.090 119.300 120.400 -0.017 0.000 3.547 110 K HA -0.229 4.090 4.320 -0.000 0.000 0.309 110 K C 1.432 178.043 176.600 0.018 0.000 1.324 110 K CA 0.606 56.891 56.287 -0.004 0.000 0.988 110 K CB -1.958 30.535 32.500 -0.012 0.000 1.261 110 K HN 0.434 nan 8.250 nan 0.000 0.444 111 A N 1.159 123.992 122.820 0.022 0.000 1.940 111 A HA -0.132 4.187 4.320 -0.000 0.000 0.219 111 A C 1.996 179.627 177.584 0.077 0.000 1.176 111 A CA 1.865 53.925 52.037 0.037 0.000 0.631 111 A CB -0.353 18.668 19.000 0.036 0.000 0.814 111 A HN 0.362 nan 8.150 nan 0.000 0.446 112 I N -0.582 120.054 120.570 0.109 0.000 2.193 112 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 112 I C 3.021 179.284 176.117 0.244 0.000 1.084 112 I CA 0.918 62.343 61.300 0.207 0.000 1.365 112 I CB -0.570 37.527 38.000 0.161 0.000 1.064 112 I HN 0.345 nan 8.210 nan 0.000 0.410 113 A N 1.279 124.200 122.820 0.168 0.000 1.892 113 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 113 A C 2.432 180.000 177.584 -0.027 0.000 1.188 113 A CA 1.774 53.816 52.037 0.008 0.000 0.631 113 A CB -0.694 18.302 19.000 -0.005 0.000 0.822 113 A HN 0.328 nan 8.150 nan 0.000 0.447 114 R N -0.791 119.716 120.500 0.011 0.000 2.073 114 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 114 R C 2.521 178.808 176.300 -0.021 0.000 1.134 114 R CA 1.296 57.391 56.100 -0.008 0.000 0.952 114 R CB -0.692 29.606 30.300 -0.003 0.000 0.850 114 R HN 0.535 nan 8.270 nan 0.000 0.433 115 A N 0.456 123.282 122.820 0.009 0.000 1.948 115 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 115 A C 1.407 178.838 177.584 -0.254 0.000 1.177 115 A CA 1.373 53.365 52.037 -0.076 0.000 0.636 115 A CB -0.519 18.482 19.000 0.002 0.000 0.815 115 A HN 0.372 nan 8.150 nan 0.000 0.449 116 Y N -0.803 119.381 120.300 -0.193 0.000 2.457 116 Y HA 0.367 4.917 4.550 -0.000 0.000 0.263 116 Y C 1.665 177.447 175.900 -0.196 0.000 1.164 116 Y CA -0.077 57.809 58.100 -0.356 0.000 1.274 116 Y CB -0.139 37.901 38.460 -0.701 0.000 1.097 116 Y HN 0.419 nan 8.280 nan 0.000 0.523 117 G N 0.551 109.321 108.800 -0.049 0.000 2.338 117 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.296 117 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.296 117 G C 0.449 175.336 174.900 -0.021 0.000 1.040 117 G CA 0.715 45.799 45.100 -0.027 0.000 1.004 117 G HN 0.298 nan 8.290 nan 0.000 0.509 118 V N -0.096 119.765 119.914 -0.087 0.000 3.556 118 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 118 V C 1.444 177.540 176.094 0.005 0.000 1.422 118 V CA 0.005 62.239 62.300 -0.109 0.000 1.038 118 V CB 0.419 31.973 31.823 -0.447 0.000 0.850 118 V HN 0.551 nan 8.190 nan 0.000 0.437 119 L N 1.837 123.053 121.223 -0.011 0.000 2.380 119 L HA 0.358 4.698 4.340 -0.000 0.000 0.273 119 L C -0.355 176.590 176.870 0.124 0.000 1.138 119 L CA 0.341 55.209 54.840 0.045 0.000 0.832 119 L CB 1.311 43.371 42.059 0.002 0.000 1.124 119 L HN 0.261 nan 8.230 nan 0.000 0.454 120 D N 3.326 123.824 120.400 0.163 0.000 2.485 120 D HA 0.072 4.712 4.640 -0.000 0.000 0.221 120 D C 1.028 177.372 176.300 0.074 0.000 1.112 120 D CA -0.270 53.848 54.000 0.197 0.000 0.911 120 D CB 0.780 41.699 40.800 0.198 0.000 1.019 120 D HN 0.409 nan 8.370 nan 0.000 0.516 121 E N 2.037 122.268 120.200 0.053 0.000 2.169 121 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 121 E C 0.923 177.532 176.600 0.015 0.000 1.016 121 E CA 1.067 57.480 56.400 0.023 0.000 0.817 121 E CB 0.156 29.865 29.700 0.015 0.000 0.736 121 E HN 0.624 nan 8.360 nan 0.000 0.462 122 D N -0.215 120.200 120.400 0.025 0.000 2.117 122 D HA -0.097 4.542 4.640 -0.000 0.000 0.197 122 D C 2.130 178.430 176.300 -0.001 0.000 0.987 122 D CA 1.825 55.833 54.000 0.014 0.000 0.829 122 D CB -0.090 40.724 40.800 0.023 0.000 0.961 122 D HN 0.252 nan 8.370 nan 0.000 0.460 123 S N -1.615 114.081 115.700 -0.008 0.000 2.441 123 S HA 0.253 4.723 4.470 -0.000 0.000 0.224 123 S C 1.756 176.335 174.600 -0.036 0.000 1.043 123 S CA 1.012 59.193 58.200 -0.031 0.000 0.948 123 S CB 0.912 64.078 63.200 -0.057 0.000 0.810 123 S HN 0.287 nan 8.310 nan 0.000 0.504 124 G N 0.621 109.403 108.800 -0.029 0.000 2.144 124 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 124 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 124 G C 0.082 174.954 174.900 -0.046 0.000 0.988 124 G CA 0.186 45.266 45.100 -0.033 0.000 0.659 124 G HN 1.622 nan 8.290 nan 0.000 0.522 125 V N -2.681 117.198 119.914 -0.059 0.000 3.126 125 V HA 1.012 5.132 4.120 -0.000 0.000 0.314 125 V C 0.407 176.458 176.094 -0.071 0.000 1.138 125 V CA -0.474 61.779 62.300 -0.078 0.000 1.034 125 V CB 1.670 33.430 31.823 -0.105 0.000 1.075 125 V HN 1.756 nan 8.190 nan 0.000 0.442 126 A N 0.712 123.496 122.820 -0.061 0.000 2.279 126 A HA 0.812 5.132 4.320 -0.000 0.000 0.303 126 A C -0.817 176.757 177.584 -0.016 0.000 1.108 126 A CA -0.479 51.550 52.037 -0.013 0.000 0.830 126 A CB 0.398 19.408 19.000 0.017 0.000 1.106 126 A HN 0.865 nan 8.150 nan 0.000 0.493 127 Y N 0.112 120.395 120.300 -0.028 0.000 2.334 127 Y HA 0.323 4.873 4.550 -0.000 0.000 0.325 127 Y C 1.199 177.145 175.900 0.075 0.000 1.308 127 Y CA -0.201 57.910 58.100 0.020 0.000 1.389 127 Y CB 0.681 39.142 38.460 0.001 0.000 1.328 127 Y HN 0.488 nan 8.280 nan 0.000 0.532 128 R N 1.780 122.444 120.500 0.273 0.000 2.853 128 R HA 0.156 4.496 4.340 -0.000 0.000 0.238 128 R C -0.118 176.319 176.300 0.228 0.000 1.538 128 R CA -0.139 56.117 56.100 0.260 0.000 1.166 128 R CB -0.953 29.483 30.300 0.227 0.000 1.201 128 R HN 0.784 nan 8.270 nan 0.000 0.606 129 G N 0.218 109.178 108.800 0.267 0.000 2.410 129 G HA2 0.515 4.475 3.960 -0.000 0.000 0.330 129 G HA3 0.515 4.475 3.960 -0.000 0.000 0.330 129 G C -0.868 174.163 174.900 0.218 0.000 1.142 129 G CA -0.335 44.858 45.100 0.155 0.000 0.902 129 G HN 0.213 nan 8.290 nan 0.000 0.491 130 V N 1.087 120.894 119.914 -0.178 0.000 2.711 130 V HA 0.526 4.646 4.120 -0.000 0.000 0.304 130 V C -1.304 174.573 176.094 -0.363 0.000 1.097 130 V CA -0.612 61.666 62.300 -0.037 0.000 0.906 130 V CB 1.328 33.192 31.823 0.068 0.000 1.015 130 V HN 0.625 nan 8.190 nan 0.000 0.427 131 F N 4.177 124.227 119.950 0.168 0.000 2.563 131 F HA 0.702 5.229 4.527 -0.000 0.000 0.316 131 F C -0.053 175.827 175.800 0.133 0.000 1.076 131 F CA -0.936 57.167 58.000 0.172 0.000 0.921 131 F CB 1.959 41.107 39.000 0.247 0.000 1.209 131 F HN 0.200 nan 8.300 nan 0.000 0.462 132 I N 4.019 124.782 120.570 0.322 0.000 2.382 132 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 132 I C -1.092 175.180 176.117 0.259 0.000 1.002 132 I CA -0.585 60.865 61.300 0.251 0.000 1.135 132 I CB 1.321 39.456 38.000 0.225 0.000 1.288 132 I HN 0.333 nan 8.210 nan 0.000 0.448 133 I N 5.761 126.460 120.570 0.215 0.000 2.392 133 I HA 0.215 4.385 4.170 -0.000 0.000 0.295 133 I C 0.165 176.324 176.117 0.069 0.000 0.985 133 I CA -0.373 61.019 61.300 0.152 0.000 1.221 133 I CB 0.991 39.066 38.000 0.125 0.000 1.366 133 I HN 0.509 nan 8.210 nan 0.000 0.467 134 D N 6.261 126.636 120.400 -0.042 0.000 2.411 134 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 134 D C -2.186 173.874 176.300 -0.398 0.000 1.201 134 D CA -2.103 51.658 54.000 -0.398 0.000 0.996 134 D CB 0.159 40.790 40.800 -0.281 0.000 1.101 134 D HN 0.177 nan 8.370 nan 0.000 0.504 135 P HA -0.109 nan 4.420 nan 0.000 0.220 135 P C 0.605 177.819 177.300 -0.144 0.000 1.144 135 P CA 1.017 63.939 63.100 -0.297 0.000 0.800 135 P CB 0.072 31.596 31.700 -0.294 0.000 0.772 136 N N -1.543 117.075 118.700 -0.136 0.000 2.398 136 N HA 0.039 4.779 4.740 -0.000 0.000 0.188 136 N C 1.155 176.639 175.510 -0.042 0.000 1.122 136 N CA 1.079 54.089 53.050 -0.067 0.000 0.866 136 N CB -0.020 38.436 38.487 -0.051 0.000 0.970 136 N HN 0.103 nan 8.380 nan 0.000 0.462 137 G N 1.105 109.877 108.800 -0.046 0.000 2.136 137 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 137 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 137 G C -0.122 174.785 174.900 0.011 0.000 0.989 137 G CA -0.046 45.046 45.100 -0.013 0.000 0.682 137 G HN 0.282 nan 8.290 nan 0.000 0.522 138 K N -0.408 119.997 120.400 0.009 0.000 2.138 138 K HA 0.634 4.954 4.320 -0.000 0.000 0.263 138 K C -0.033 176.610 176.600 0.072 0.000 0.965 138 K CA -1.095 55.215 56.287 0.038 0.000 0.868 138 K CB 2.139 34.652 32.500 0.023 0.000 1.083 138 K HN 0.108 nan 8.250 nan 0.000 0.443 139 L N 3.200 124.484 121.223 0.102 0.000 2.410 139 L HA 0.098 4.438 4.340 -0.000 0.000 0.273 139 L C 0.282 177.235 176.870 0.139 0.000 1.144 139 L CA 0.831 55.766 54.840 0.159 0.000 0.863 139 L CB 0.199 42.363 42.059 0.174 0.000 1.140 139 L HN 0.627 nan 8.230 nan 0.000 0.463 140 R N 2.915 123.516 120.500 0.169 0.000 2.566 140 R HA 0.272 4.611 4.340 -0.000 0.000 0.388 140 R C -0.666 175.716 176.300 0.137 0.000 0.989 140 R CA -0.340 55.840 56.100 0.133 0.000 1.164 140 R CB 0.748 31.128 30.300 0.133 0.000 1.459 140 R HN 0.596 nan 8.270 nan 0.000 0.553 141 Q N 1.081 120.986 119.800 0.175 0.000 2.364 141 Q HA 0.404 4.744 4.340 -0.000 0.000 0.257 141 Q C -1.931 174.149 176.000 0.133 0.000 0.956 141 Q CA -0.153 55.730 55.803 0.132 0.000 0.924 141 Q CB 1.548 30.358 28.738 0.120 0.000 1.413 141 Q HN 0.151 nan 8.270 nan 0.000 0.418 142 I N 4.736 125.335 120.570 0.049 0.000 2.509 142 I HA 0.643 4.813 4.170 -0.000 0.000 0.293 142 I C -0.561 175.454 176.117 -0.170 0.000 1.020 142 I CA -0.946 60.303 61.300 -0.085 0.000 1.088 142 I CB 1.774 39.814 38.000 0.066 0.000 1.267 142 I HN 0.601 nan 8.210 nan 0.000 0.430 143 I N 7.005 127.357 120.570 -0.362 0.000 2.627 143 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 143 I C -1.056 174.918 176.117 -0.237 0.000 1.202 143 I CA -0.288 60.888 61.300 -0.206 0.000 1.050 143 I CB 2.379 40.311 38.000 -0.113 0.000 1.264 143 I HN 0.383 nan 8.210 nan 0.000 0.429 144 I N 5.092 125.593 120.570 -0.115 0.000 2.476 144 I HA 0.337 4.506 4.170 -0.000 0.000 0.281 144 I C -0.789 175.335 176.117 0.012 0.000 1.040 144 I CA -0.579 60.687 61.300 -0.057 0.000 1.094 144 I CB 1.519 39.474 38.000 -0.077 0.000 1.219 144 I HN 0.464 nan 8.210 nan 0.000 0.450 145 N N 3.893 122.639 118.700 0.077 0.000 2.508 145 N HA 0.202 4.942 4.740 -0.000 0.000 0.285 145 N C -0.202 175.420 175.510 0.188 0.000 1.144 145 N CA -0.352 52.763 53.050 0.109 0.000 0.978 145 N CB 0.912 39.469 38.487 0.118 0.000 1.180 145 N HN 0.492 nan 8.380 nan 0.000 0.484 149 I N 1.649 122.273 120.570 0.089 0.000 2.306 149 I HA 0.497 4.667 4.170 -0.000 0.000 0.288 149 I C 1.186 177.362 176.117 0.097 0.000 1.036 149 I CA -0.817 60.533 61.300 0.085 0.000 1.221 149 I CB 0.798 38.846 38.000 0.079 0.000 1.385 149 I HN 0.098 nan 8.210 nan 0.000 0.472 150 G N 6.133 114.987 108.800 0.089 0.000 2.664 150 G HA2 0.328 4.288 3.960 -0.000 0.000 0.242 150 G HA3 0.328 4.288 3.960 -0.000 0.000 0.242 150 G C 0.162 175.118 174.900 0.095 0.000 1.225 150 G CA -0.529 44.632 45.100 0.101 0.000 0.849 150 G HN 0.529 nan 8.290 nan 0.000 0.581 151 R N -0.489 120.080 120.500 0.116 0.000 2.674 151 R HA 0.307 4.647 4.340 -0.000 0.000 0.266 151 R C -0.426 175.890 176.300 0.028 0.000 1.016 151 R CA -0.805 55.355 56.100 0.100 0.000 1.062 151 R CB 0.953 31.365 30.300 0.187 0.000 1.142 151 R HN 0.558 nan 8.270 nan 0.000 0.517 152 N N 0.387 119.088 118.700 0.002 0.000 2.621 152 N HA 0.086 4.826 4.740 -0.000 0.000 0.237 152 N C 0.489 175.935 175.510 -0.106 0.000 0.997 152 N CA -0.249 52.768 53.050 -0.054 0.000 0.918 152 N CB 1.159 39.628 38.487 -0.030 0.000 1.122 152 N HN 0.379 nan 8.380 nan 0.000 0.510 153 V N 2.424 122.190 119.914 -0.247 0.000 2.324 153 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 153 V C 2.082 178.060 176.094 -0.193 0.000 1.060 153 V CA 1.575 63.651 62.300 -0.374 0.000 1.042 153 V CB -0.467 30.973 31.823 -0.639 0.000 0.650 153 V HN 0.660 nan 8.190 nan 0.000 0.450 154 E N 0.030 120.127 120.200 -0.173 0.000 2.097 154 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 154 E C 2.242 178.798 176.600 -0.073 0.000 1.000 154 E CA 1.694 58.008 56.400 -0.143 0.000 0.804 154 E CB -0.200 29.429 29.700 -0.118 0.000 0.740 154 E HN 0.705 nan 8.360 nan 0.000 0.454 155 E N 0.762 120.940 120.200 -0.037 0.000 2.058 155 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 155 E C 2.133 178.767 176.600 0.056 0.000 0.997 155 E CA 1.146 57.553 56.400 0.012 0.000 0.801 155 E CB -0.278 29.433 29.700 0.018 0.000 0.746 155 E HN 0.032 nan 8.360 nan 0.000 0.450 156 V N 1.098 121.062 119.914 0.084 0.000 2.324 156 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 156 V C 2.439 178.665 176.094 0.221 0.000 1.060 156 V CA 2.099 64.509 62.300 0.184 0.000 1.042 156 V CB -0.601 31.401 31.823 0.298 0.000 0.650 156 V HN 0.322 nan 8.190 nan 0.000 0.450 157 I N -0.852 119.803 120.570 0.142 0.000 2.142 157 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 157 I C 2.811 178.971 176.117 0.070 0.000 1.078 157 I CA 1.491 62.812 61.300 0.035 0.000 1.343 157 I CB -0.659 37.185 38.000 -0.260 0.000 1.046 157 I HN 0.212 nan 8.210 nan 0.000 0.405 158 R N 1.504 122.041 120.500 0.061 0.000 2.133 158 R HA -0.214 4.126 4.340 -0.000 0.000 0.245 158 R C 2.237 178.638 176.300 0.168 0.000 1.137 158 R CA 1.950 58.128 56.100 0.131 0.000 0.947 158 R CB -1.009 29.354 30.300 0.106 0.000 0.865 158 R HN 0.389 nan 8.270 nan 0.000 0.437 159 L N 0.009 121.304 121.223 0.120 0.000 2.012 159 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 159 L C 2.602 179.516 176.870 0.072 0.000 1.073 159 L CA 1.364 56.260 54.840 0.092 0.000 0.748 159 L CB -0.575 41.541 42.059 0.095 0.000 0.891 159 L HN 0.004 nan 8.230 nan 0.000 0.431 160 V N -0.233 119.734 119.914 0.089 0.000 2.261 160 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 160 V C 2.381 178.438 176.094 -0.063 0.000 1.047 160 V CA 1.939 64.236 62.300 -0.005 0.000 1.015 160 V CB -0.656 31.203 31.823 0.059 0.000 0.642 160 V HN 0.453 nan 8.190 nan 0.000 0.446 161 E N 0.585 120.816 120.200 0.051 0.000 2.070 161 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 161 E C 2.360 179.029 176.600 0.115 0.000 1.004 161 E CA 1.502 57.984 56.400 0.137 0.000 0.805 161 E CB -0.451 29.427 29.700 0.295 0.000 0.744 161 E HN 0.591 nan 8.360 nan 0.000 0.451 162 A N 1.361 124.213 122.820 0.053 0.000 1.892 162 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 162 A C 2.244 179.706 177.584 -0.203 0.000 1.188 162 A CA 1.395 53.242 52.037 -0.317 0.000 0.631 162 A CB -0.805 18.075 19.000 -0.201 0.000 0.822 162 A HN 0.159 nan 8.150 nan 0.000 0.447 163 L N -1.000 120.184 121.223 -0.066 0.000 2.017 163 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 163 L C 2.995 179.897 176.870 0.052 0.000 1.073 163 L CA 1.854 56.702 54.840 0.012 0.000 0.745 163 L CB -0.539 41.576 42.059 0.092 0.000 0.894 163 L HN 0.505 nan 8.230 nan 0.000 0.432 164 Q N -1.124 118.668 119.800 -0.013 0.000 2.135 164 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 164 Q C 2.116 178.159 176.000 0.071 0.000 0.981 164 Q CA 1.807 57.628 55.803 0.029 0.000 0.856 164 Q CB -0.295 28.405 28.738 -0.064 0.000 0.902 164 Q HN 0.377 nan 8.270 nan 0.000 0.425 165 F N 1.055 120.954 119.950 -0.084 0.000 2.065 165 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 165 F C 1.995 177.772 175.800 -0.038 0.000 1.112 165 F CA 1.394 59.364 58.000 -0.050 0.000 1.212 165 F CB -0.374 38.476 39.000 -0.251 0.000 0.975 165 F HN -0.188 nan 8.300 nan 0.000 0.476 166 V N -0.011 120.085 119.914 0.304 0.000 2.594 166 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 166 V C 2.253 178.404 176.094 0.095 0.000 1.069 166 V CA 2.008 64.431 62.300 0.205 0.000 1.082 166 V CB -0.808 31.067 31.823 0.086 0.000 0.680 166 V HN 0.325 nan 8.190 nan 0.000 0.469 167 E N 0.355 120.593 120.200 0.064 0.000 2.046 167 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 167 E C 2.254 178.822 176.600 -0.053 0.000 0.982 167 E CA 1.117 57.538 56.400 0.035 0.000 0.800 167 E CB -0.163 29.593 29.700 0.094 0.000 0.756 167 E HN 0.524 nan 8.360 nan 0.000 0.449 168 E N -0.182 119.920 120.200 -0.163 0.000 2.031 168 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 168 E C 0.695 176.988 176.600 -0.511 0.000 0.994 168 E CA 1.047 57.207 56.400 -0.399 0.000 0.800 168 E CB -0.144 29.160 29.700 -0.661 0.000 0.752 168 E HN 0.434 nan 8.360 nan 0.000 0.447 169 H N -2.153 116.831 119.070 -0.143 0.000 2.889 169 H HA 0.371 4.927 4.556 -0.000 0.000 0.279 169 H C 0.889 176.217 175.328 0.000 0.000 1.553 169 H CA 0.179 56.164 56.048 -0.104 0.000 1.593 169 H CB 0.619 30.253 29.762 -0.213 0.000 1.718 169 H HN 0.145 nan 8.280 nan 0.000 0.901 170 G N -0.579 108.330 108.800 0.181 0.000 3.519 170 G HA2 0.104 4.064 3.960 -0.000 0.000 0.269 170 G HA3 0.104 4.064 3.960 -0.000 0.000 0.269 170 G C 0.291 175.266 174.900 0.126 0.000 1.028 170 G CA 0.083 45.254 45.100 0.118 0.000 0.809 170 G HN 0.317 nan 8.290 nan 0.000 0.521 171 E N 0.019 120.337 120.200 0.197 0.000 2.303 171 E HA 0.634 4.984 4.350 -0.000 0.000 0.254 171 E C 0.330 177.003 176.600 0.121 0.000 0.979 171 E CA -0.579 55.913 56.400 0.154 0.000 0.843 171 E CB 2.047 31.848 29.700 0.168 0.000 1.245 171 E HN 0.130 nan 8.360 nan 0.000 0.413 172 V N -1.806 118.109 119.914 0.002 0.000 3.406 172 V HA 0.646 4.765 4.120 -0.000 0.000 0.305 172 V C -0.544 175.364 176.094 -0.311 0.000 1.136 172 V CA -0.716 61.515 62.300 -0.115 0.000 1.011 172 V CB 1.477 33.252 31.823 -0.080 0.000 1.221 172 V HN 0.680 nan 8.190 nan 0.000 0.454 173 C N 2.684 121.760 119.300 -0.375 0.000 2.321 173 C HA 0.670 5.130 4.460 -0.000 0.000 0.323 173 C C -1.495 173.369 174.990 -0.210 0.000 1.191 173 C CA -0.693 58.015 59.018 -0.517 0.000 1.455 173 C CB -0.197 27.004 27.740 -0.898 0.000 2.083 173 C HN 0.985 nan 8.230 nan 0.000 0.442 174 P HA 0.293 nan 4.420 nan 0.000 0.280 174 P C 0.037 177.357 177.300 0.033 0.000 1.278 174 P CA -0.078 63.017 63.100 -0.010 0.000 0.787 174 P CB 0.520 32.231 31.700 0.018 0.000 1.163 175 A N 0.578 123.416 122.820 0.030 0.000 2.536 175 A HA -0.007 4.313 4.320 -0.000 0.000 0.234 175 A C 0.512 178.137 177.584 0.068 0.000 1.076 175 A CA -0.038 52.022 52.037 0.039 0.000 0.769 175 A CB -1.039 17.975 19.000 0.023 0.000 1.020 175 A HN 0.732 nan 8.150 nan 0.000 0.508 176 N N -0.305 118.434 118.700 0.066 0.000 2.688 176 N HA -0.195 4.545 4.740 -0.000 0.000 0.305 176 N C -0.880 174.691 175.510 0.101 0.000 1.206 176 N CA 1.379 54.468 53.050 0.064 0.000 0.738 176 N CB -0.535 37.965 38.487 0.021 0.000 0.999 176 N HN 0.725 nan 8.380 nan 0.000 0.559 177 W N 3.398 124.661 121.300 -0.062 0.000 2.272 177 W HA 0.433 5.093 4.660 -0.000 0.000 0.318 177 W C 0.857 177.335 176.519 -0.068 0.000 1.255 177 W CA 0.218 57.513 57.345 -0.084 0.000 1.200 177 W CB 0.400 29.790 29.460 -0.117 0.000 1.170 177 W HN 0.536 nan 8.180 nan 0.000 0.549 178 K N 0.000 119.788 120.400 -1.021 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 55.726 56.287 -0.936 0.000 0.838 178 K CB 0.000 31.722 32.500 -1.297 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543