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 1b33_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQDAITAVIN SSDVQGKYLD TAALEKLKSY FSTGELRVRA ATTIAANAAA DATA SEQUENCE IVKEAVAKSL LYSDITRPGG XMYTTRRYAA CIRDLDYYLR YATYAMLAGD DATA SEQUENCE PSILDERVLN GLKETYNSLG VPISATVQAI QAMKEVTASL VGPDAGKEMG DATA SEQUENCE VYFDYICSGL S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 Q N -0.028 119.732 119.800 -0.068 0.000 2.416 2 Q HA 0.753 5.093 4.340 0.001 0.000 0.281 2 Q C -1.997 173.931 176.000 -0.119 0.000 1.067 2 Q CA -1.026 54.725 55.803 -0.087 0.000 0.809 2 Q CB 2.609 31.299 28.738 -0.080 0.000 1.418 2 Q HN 0.751 nan 8.270 nan 0.000 0.411 3 D N 0.732 121.039 120.400 -0.155 0.000 2.549 3 D HA 0.464 5.105 4.640 0.001 0.000 0.270 3 D C 0.717 176.838 176.300 -0.298 0.000 1.181 3 D CA -0.295 53.570 54.000 -0.225 0.000 1.070 3 D CB 0.361 41.012 40.800 -0.248 0.000 1.154 3 D HN 0.594 nan 8.370 nan 0.000 0.602 4 A N -0.267 122.266 122.820 -0.479 0.000 1.940 4 A HA -0.125 4.195 4.320 0.001 0.000 0.219 4 A C 2.093 179.412 177.584 -0.441 0.000 1.176 4 A CA 1.118 52.871 52.037 -0.473 0.000 0.631 4 A CB -0.852 17.779 19.000 -0.614 0.000 0.814 4 A HN 0.544 nan 8.150 nan 0.000 0.446 5 I N -0.034 120.217 120.570 -0.532 0.000 2.113 5 I HA -0.172 3.998 4.170 0.001 0.000 0.238 5 I C 2.527 178.531 176.117 -0.188 0.000 1.070 5 I CA 2.119 63.222 61.300 -0.329 0.000 1.332 5 I CB -1.997 35.868 38.000 -0.226 0.000 1.044 5 I HN 0.237 nan 8.210 nan 0.000 0.402 6 T N 1.468 115.924 114.554 -0.163 0.000 2.833 6 T HA -0.079 4.271 4.350 0.001 0.000 0.269 6 T C 2.025 176.665 174.700 -0.100 0.000 1.054 6 T CA 1.328 63.363 62.100 -0.108 0.000 1.135 6 T CB -0.309 68.502 68.868 -0.094 0.000 0.869 6 T HN 0.447 nan 8.240 nan 0.000 0.466 7 A N 0.969 123.716 122.820 -0.121 0.000 1.908 7 A HA -0.063 4.257 4.320 0.001 0.000 0.218 7 A C 2.570 180.108 177.584 -0.077 0.000 1.181 7 A CA 1.389 53.371 52.037 -0.093 0.000 0.627 7 A CB -0.969 17.971 19.000 -0.100 0.000 0.818 7 A HN 0.368 nan 8.150 nan 0.000 0.445 8 V N 0.070 119.929 119.914 -0.092 0.000 2.307 8 V HA -0.245 3.875 4.120 0.001 0.000 0.245 8 V C 2.418 178.480 176.094 -0.053 0.000 1.045 8 V CA 1.915 64.174 62.300 -0.069 0.000 1.024 8 V CB -0.662 31.112 31.823 -0.081 0.000 0.651 8 V HN 0.574 nan 8.190 nan 0.000 0.449 9 I N 0.616 121.151 120.570 -0.058 0.000 2.194 9 I HA -0.343 3.828 4.170 0.001 0.000 0.246 9 I C 2.236 178.325 176.117 -0.046 0.000 1.093 9 I CA 2.225 63.496 61.300 -0.047 0.000 1.355 9 I CB -0.582 37.389 38.000 -0.048 0.000 1.046 9 I HN 0.456 nan 8.210 nan 0.000 0.413 10 N N 0.032 118.704 118.700 -0.048 0.000 2.188 10 N HA -0.157 4.583 4.740 0.001 0.000 0.184 10 N C 1.923 177.413 175.510 -0.033 0.000 1.018 10 N CA 1.485 54.510 53.050 -0.041 0.000 0.858 10 N CB -0.043 38.419 38.487 -0.041 0.000 0.989 10 N HN 0.380 nan 8.380 nan 0.000 0.426 11 S N 0.089 115.770 115.700 -0.032 0.000 2.387 11 S HA 0.001 4.471 4.470 0.001 0.000 0.226 11 S C 2.050 176.640 174.600 -0.018 0.000 1.026 11 S CA 0.706 58.893 58.200 -0.022 0.000 0.972 11 S CB -0.162 63.026 63.200 -0.020 0.000 0.814 11 S HN 0.094 nan 8.310 nan 0.000 0.477 12 S N 2.123 117.810 115.700 -0.021 0.000 2.355 12 S HA -0.105 4.365 4.470 0.001 0.000 0.222 12 S C 1.699 176.283 174.600 -0.026 0.000 1.031 12 S CA 1.435 59.625 58.200 -0.016 0.000 0.993 12 S CB -0.663 62.527 63.200 -0.015 0.000 0.859 12 S HN 0.678 nan 8.310 nan 0.000 0.453 13 D N 1.292 121.668 120.400 -0.040 0.000 2.104 13 D HA -0.108 4.532 4.640 0.001 0.000 0.194 13 D C 1.688 177.969 176.300 -0.033 0.000 0.994 13 D CA 1.079 55.050 54.000 -0.048 0.000 0.830 13 D CB -0.212 40.557 40.800 -0.051 0.000 0.959 13 D HN 0.173 nan 8.370 nan 0.000 0.452 14 V N 0.140 120.039 119.914 -0.025 0.000 2.688 14 V HA -0.200 3.920 4.120 0.001 0.000 0.256 14 V C 2.133 178.220 176.094 -0.011 0.000 1.084 14 V CA 1.642 63.931 62.300 -0.017 0.000 1.103 14 V CB -0.521 31.294 31.823 -0.014 0.000 0.688 14 V HN 0.337 nan 8.190 nan 0.000 0.480 15 Q N -0.597 119.197 119.800 -0.009 0.000 2.384 15 Q HA 0.238 4.578 4.340 0.001 0.000 0.207 15 Q C 1.710 177.711 176.000 0.003 0.000 0.904 15 Q CA 0.570 56.373 55.803 -0.000 0.000 0.933 15 Q CB 0.646 29.388 28.738 0.006 0.000 1.077 15 Q HN 0.711 nan 8.270 nan 0.000 0.522 16 G N 1.953 110.747 108.800 -0.010 0.000 2.160 16 G HA2 -0.278 3.683 3.960 0.001 0.000 0.251 16 G HA3 -0.278 3.683 3.960 0.001 0.000 0.251 16 G C -0.163 174.738 174.900 0.002 0.000 1.008 16 G CA 0.250 45.342 45.100 -0.014 0.000 0.724 16 G HN 0.160 nan 8.290 nan 0.000 0.514 17 K N -0.728 119.678 120.400 0.011 0.000 2.118 17 K HA 0.571 4.892 4.320 0.001 0.000 0.254 17 K C -0.100 176.533 176.600 0.055 0.000 0.961 17 K CA -0.856 55.473 56.287 0.069 0.000 0.876 17 K CB 1.137 33.678 32.500 0.068 0.000 1.077 17 K HN 0.112 nan 8.250 nan 0.000 0.440 18 Y N 0.885 121.186 120.300 0.003 0.000 2.299 18 Y HA 0.084 4.634 4.550 0.000 0.000 0.335 18 Y C 0.714 176.617 175.900 0.006 0.000 1.287 18 Y CA -0.322 57.781 58.100 0.005 0.000 1.424 18 Y CB 0.454 38.918 38.460 0.007 0.000 1.326 18 Y HN 0.289 nan 8.280 nan 0.000 0.567 19 L N 3.510 124.830 121.223 0.162 0.000 2.562 19 L HA 0.013 4.354 4.340 0.001 0.000 0.271 19 L C -0.031 176.894 176.870 0.091 0.000 1.167 19 L CA -0.222 54.675 54.840 0.095 0.000 0.917 19 L CB -0.530 41.575 42.059 0.077 0.000 1.187 19 L HN 0.660 nan 8.230 nan 0.000 0.482 20 D N 0.769 121.207 120.400 0.065 0.000 2.451 20 D HA 0.139 4.780 4.640 0.001 0.000 0.259 20 D C 1.043 177.366 176.300 0.038 0.000 1.201 20 D CA -0.659 53.370 54.000 0.049 0.000 1.028 20 D CB 0.434 41.257 40.800 0.039 0.000 1.095 20 D HN 0.321 nan 8.370 nan 0.000 0.539 21 T N -0.433 114.139 114.554 0.030 0.000 2.665 21 T HA -0.178 4.172 4.350 0.001 0.000 0.268 21 T C 1.920 176.634 174.700 0.024 0.000 1.035 21 T CA 2.274 64.390 62.100 0.027 0.000 1.151 21 T CB -0.715 68.165 68.868 0.021 0.000 0.862 21 T HN 0.577 nan 8.240 nan 0.000 0.438 22 A N 1.430 124.262 122.820 0.019 0.000 1.892 22 A HA 0.029 4.349 4.320 0.001 0.000 0.218 22 A C 2.639 180.229 177.584 0.011 0.000 1.188 22 A CA 2.138 54.183 52.037 0.014 0.000 0.631 22 A CB -1.160 17.847 19.000 0.011 0.000 0.822 22 A HN 0.542 nan 8.150 nan 0.000 0.447 23 A N -0.537 122.290 122.820 0.012 0.000 1.898 23 A HA 0.037 4.357 4.320 0.001 0.000 0.216 23 A C 2.147 179.735 177.584 0.007 0.000 1.181 23 A CA 1.367 53.407 52.037 0.004 0.000 0.620 23 A CB -0.561 18.445 19.000 0.009 0.000 0.819 23 A HN 0.469 nan 8.150 nan 0.000 0.442 24 L N -0.485 120.754 121.223 0.026 0.000 2.131 24 L HA -0.162 4.179 4.340 0.001 0.000 0.210 24 L C 2.508 179.399 176.870 0.036 0.000 1.092 24 L CA 1.024 55.890 54.840 0.042 0.000 0.759 24 L CB -0.450 41.642 42.059 0.055 0.000 0.903 24 L HN 0.310 nan 8.230 nan 0.000 0.435 25 E N 0.334 120.549 120.200 0.025 0.000 2.072 25 E HA -0.156 4.194 4.350 0.001 0.000 0.190 25 E C 2.107 178.712 176.600 0.008 0.000 0.982 25 E CA 0.912 57.327 56.400 0.024 0.000 0.803 25 E CB -0.120 29.592 29.700 0.021 0.000 0.755 25 E HN 0.388 nan 8.360 nan 0.000 0.453 26 K N 0.465 120.861 120.400 -0.008 0.000 2.103 26 K HA -0.087 4.233 4.320 0.001 0.000 0.207 26 K C 2.295 178.854 176.600 -0.069 0.000 1.048 26 K CA 0.894 57.164 56.287 -0.027 0.000 0.930 26 K CB -0.180 32.300 32.500 -0.034 0.000 0.716 26 K HN 0.092 nan 8.250 nan 0.000 0.444 27 L N 0.761 121.923 121.223 -0.100 0.000 2.027 27 L HA -0.179 4.161 4.340 0.001 0.000 0.206 27 L C 2.259 178.960 176.870 -0.282 0.000 1.074 27 L CA 1.321 56.006 54.840 -0.258 0.000 0.745 27 L CB -0.343 41.620 42.059 -0.160 0.000 0.898 27 L HN 0.086 nan 8.230 nan 0.000 0.433 28 K N -0.188 120.209 120.400 -0.005 0.000 2.103 28 K HA -0.126 4.194 4.320 0.001 0.000 0.207 28 K C 2.282 178.928 176.600 0.076 0.000 1.048 28 K CA 1.577 57.945 56.287 0.135 0.000 0.930 28 K CB -0.176 32.399 32.500 0.125 0.000 0.716 28 K HN 0.170 nan 8.250 nan 0.000 0.444 29 S N 0.497 116.211 115.700 0.024 0.000 2.368 29 S HA -0.189 4.282 4.470 0.001 0.000 0.225 29 S C 1.729 176.340 174.600 0.018 0.000 1.030 29 S CA 1.209 59.425 58.200 0.026 0.000 0.999 29 S CB -0.376 62.839 63.200 0.025 0.000 0.844 29 S HN 0.347 nan 8.310 nan 0.000 0.459 30 Y N 1.563 121.772 120.300 -0.152 0.000 2.163 30 Y HA -0.131 4.419 4.550 0.001 0.000 0.288 30 Y C 1.793 177.657 175.900 -0.061 0.000 1.136 30 Y CA 1.259 59.258 58.100 -0.168 0.000 1.147 30 Y CB -0.533 37.735 38.460 -0.319 0.000 0.987 30 Y HN 0.150 nan 8.280 nan 0.000 0.509 31 F N 0.392 120.355 119.950 0.022 0.000 2.161 31 F HA -0.221 4.307 4.527 0.000 0.000 0.300 31 F C 2.841 178.576 175.800 -0.108 0.000 1.089 31 F CA 1.470 59.440 58.000 -0.050 0.000 1.282 31 F CB -1.518 37.507 39.000 0.040 0.000 1.010 31 F HN 0.208 nan 8.300 nan 0.000 0.485 32 S N -1.439 114.324 115.700 0.104 0.000 2.515 32 S HA -0.084 4.387 4.470 0.001 0.000 0.231 32 S C 1.609 176.193 174.600 -0.028 0.000 0.987 32 S CA 1.061 59.284 58.200 0.038 0.000 0.936 32 S CB -1.024 62.202 63.200 0.043 0.000 0.766 32 S HN 0.477 nan 8.310 nan 0.000 0.528 33 T N -3.181 111.312 114.554 -0.102 0.000 3.044 33 T HA 0.417 4.767 4.350 0.001 0.000 0.260 33 T C 1.803 176.389 174.700 -0.190 0.000 1.019 33 T CA 0.371 62.397 62.100 -0.124 0.000 0.921 33 T CB -0.026 68.773 68.868 -0.115 0.000 1.053 33 T HN 0.308 nan 8.240 nan 0.000 0.533 34 G N 1.914 110.558 108.800 -0.259 0.000 2.514 34 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 34 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 34 G C 1.489 176.323 174.900 -0.110 0.000 1.198 34 G CA 0.816 45.767 45.100 -0.249 0.000 0.780 34 G HN 0.458 nan 8.290 nan 0.000 0.565 35 E N 0.250 120.411 120.200 -0.065 0.000 2.118 35 E HA -0.088 4.262 4.350 0.001 0.000 0.195 35 E C 2.731 179.313 176.600 -0.029 0.000 0.992 35 E CA 0.749 57.129 56.400 -0.035 0.000 0.804 35 E CB -0.229 29.457 29.700 -0.023 0.000 0.741 35 E HN 0.497 nan 8.360 nan 0.000 0.458 36 L N -0.165 121.036 121.223 -0.036 0.000 2.093 36 L HA -0.140 4.200 4.340 0.001 0.000 0.208 36 L C 2.683 179.544 176.870 -0.014 0.000 1.085 36 L CA 1.000 55.828 54.840 -0.020 0.000 0.755 36 L CB -0.335 41.714 42.059 -0.017 0.000 0.904 36 L HN 0.004 nan 8.230 nan 0.000 0.435 37 R N -0.494 119.987 120.500 -0.032 0.000 2.092 37 R HA -0.088 4.252 4.340 0.001 0.000 0.231 37 R C 2.287 178.585 176.300 -0.004 0.000 1.119 37 R CA 0.973 57.065 56.100 -0.014 0.000 0.970 37 R CB -0.461 29.821 30.300 -0.031 0.000 0.864 37 R HN 0.149 nan 8.270 nan 0.000 0.440 38 V N 1.101 121.009 119.914 -0.011 0.000 2.343 38 V HA -0.250 3.870 4.120 0.001 0.000 0.247 38 V C 2.386 178.482 176.094 0.003 0.000 1.051 38 V CA 1.836 64.136 62.300 -0.000 0.000 1.036 38 V CB -0.470 31.351 31.823 -0.003 0.000 0.654 38 V HN 0.195 nan 8.190 nan 0.000 0.451 39 R N 0.977 121.478 120.500 0.001 0.000 2.083 39 R HA -0.133 4.208 4.340 0.001 0.000 0.237 39 R C 2.188 178.494 176.300 0.010 0.000 1.137 39 R CA 2.040 58.142 56.100 0.005 0.000 0.951 39 R CB -1.008 29.294 30.300 0.004 0.000 0.851 39 R HN 0.454 nan 8.270 nan 0.000 0.434 40 A N 0.049 122.877 122.820 0.014 0.000 1.902 40 A HA -0.046 4.275 4.320 0.001 0.000 0.217 40 A C 2.367 179.963 177.584 0.019 0.000 1.181 40 A CA 1.837 53.888 52.037 0.023 0.000 0.623 40 A CB -1.071 17.948 19.000 0.032 0.000 0.818 40 A HN 0.494 nan 8.150 nan 0.000 0.443 41 A N -1.087 121.739 122.820 0.010 0.000 1.933 41 A HA -0.066 4.254 4.320 0.001 0.000 0.218 41 A C 2.295 179.879 177.584 0.000 0.000 1.175 41 A CA 2.246 54.283 52.037 0.001 0.000 0.628 41 A CB -1.250 17.753 19.000 0.005 0.000 0.814 41 A HN 0.427 nan 8.150 nan 0.000 0.444 42 T N -0.066 114.490 114.554 0.005 0.000 2.684 42 T HA -0.138 4.212 4.350 0.001 0.000 0.267 42 T C 2.036 176.739 174.700 0.005 0.000 1.036 42 T CA 2.067 64.169 62.100 0.004 0.000 1.148 42 T CB -0.586 68.284 68.868 0.005 0.000 0.863 42 T HN 0.569 nan 8.240 nan 0.000 0.436 43 T N 2.108 116.669 114.554 0.011 0.000 2.708 43 T HA 0.014 4.364 4.350 0.001 0.000 0.266 43 T C 2.007 176.717 174.700 0.017 0.000 1.037 43 T CA 1.010 63.119 62.100 0.015 0.000 1.146 43 T CB -0.455 68.426 68.868 0.022 0.000 0.865 43 T HN 0.317 nan 8.240 nan 0.000 0.435 44 I N 1.489 122.071 120.570 0.020 0.000 2.208 44 I HA -0.205 3.965 4.170 0.001 0.000 0.245 44 I C 2.914 179.033 176.117 0.003 0.000 1.097 44 I CA 1.208 62.522 61.300 0.023 0.000 1.363 44 I CB -0.494 37.522 38.000 0.025 0.000 1.051 44 I HN 0.191 nan 8.210 nan 0.000 0.413 45 A N 0.635 123.447 122.820 -0.013 0.000 1.933 45 A HA -0.128 4.193 4.320 0.001 0.000 0.218 45 A C 2.458 180.034 177.584 -0.014 0.000 1.175 45 A CA 1.779 53.801 52.037 -0.025 0.000 0.628 45 A CB -0.742 18.241 19.000 -0.027 0.000 0.814 45 A HN 0.445 nan 8.150 nan 0.000 0.444 46 A N -0.742 122.076 122.820 -0.003 0.000 2.119 46 A HA -0.006 4.314 4.320 0.001 0.000 0.217 46 A C 1.266 178.853 177.584 0.005 0.000 1.153 46 A CA 1.420 53.457 52.037 0.001 0.000 0.692 46 A CB -0.360 18.642 19.000 0.004 0.000 0.799 46 A HN 0.605 nan 8.150 nan 0.000 0.458 47 N N -1.496 117.210 118.700 0.010 0.000 2.194 47 N HA 0.362 5.103 4.740 0.001 0.000 0.231 47 N C 1.200 176.722 175.510 0.019 0.000 1.247 47 N CA 0.503 53.562 53.050 0.016 0.000 0.884 47 N CB 0.514 39.014 38.487 0.023 0.000 1.146 47 N HN 0.270 nan 8.380 nan 0.000 0.516 48 A N 1.098 123.925 122.820 0.011 0.000 1.884 48 A HA -0.192 4.129 4.320 0.001 0.000 0.219 48 A C 2.308 179.904 177.584 0.019 0.000 1.197 48 A CA 2.247 54.290 52.037 0.010 0.000 0.637 48 A CB -0.937 18.052 19.000 -0.019 0.000 0.827 48 A HN 0.346 nan 8.150 nan 0.000 0.450 49 A N -0.662 122.167 122.820 0.014 0.000 1.930 49 A HA 0.234 4.554 4.320 0.001 0.000 0.217 49 A C 2.492 180.094 177.584 0.030 0.000 1.175 49 A CA 1.958 54.009 52.037 0.023 0.000 0.627 49 A CB -0.940 18.072 19.000 0.019 0.000 0.815 49 A HN 1.110 nan 8.150 nan 0.000 0.443 50 A N 0.172 123.008 122.820 0.027 0.000 1.902 50 A HA -0.083 4.238 4.320 0.001 0.000 0.217 50 A C 2.101 179.703 177.584 0.030 0.000 1.181 50 A CA 1.497 53.550 52.037 0.028 0.000 0.623 50 A CB -0.617 18.397 19.000 0.024 0.000 0.818 50 A HN 0.490 nan 8.150 nan 0.000 0.443 51 I N -0.425 120.164 120.570 0.032 0.000 2.163 51 I HA -0.240 3.931 4.170 0.001 0.000 0.243 51 I C 2.357 178.492 176.117 0.029 0.000 1.085 51 I CA 1.331 62.650 61.300 0.032 0.000 1.347 51 I CB -0.399 37.632 38.000 0.051 0.000 1.044 51 I HN 0.159 nan 8.210 nan 0.000 0.408 52 V N 0.986 120.925 119.914 0.041 0.000 2.343 52 V HA -0.308 3.812 4.120 0.001 0.000 0.247 52 V C 2.536 178.653 176.094 0.038 0.000 1.051 52 V CA 2.004 64.331 62.300 0.044 0.000 1.036 52 V CB -0.729 31.127 31.823 0.055 0.000 0.654 52 V HN 0.431 nan 8.190 nan 0.000 0.451 53 K N 0.248 120.675 120.400 0.045 0.000 2.009 53 K HA -0.279 4.041 4.320 0.001 0.000 0.210 53 K C 2.258 178.886 176.600 0.046 0.000 1.049 53 K CA 2.240 58.559 56.287 0.054 0.000 0.929 53 K CB -0.216 32.317 32.500 0.055 0.000 0.714 53 K HN 0.560 nan 8.250 nan 0.000 0.440 54 E N -0.284 119.936 120.200 0.034 0.000 2.110 54 E HA -0.179 4.171 4.350 0.001 0.000 0.193 54 E C 1.794 178.405 176.600 0.018 0.000 0.988 54 E CA 0.946 57.363 56.400 0.028 0.000 0.804 54 E CB -0.110 29.602 29.700 0.019 0.000 0.745 54 E HN 0.455 nan 8.360 nan 0.000 0.458 55 A N 0.479 123.302 122.820 0.005 0.000 1.877 55 A HA -0.146 4.174 4.320 0.001 0.000 0.216 55 A C 2.395 179.976 177.584 -0.004 0.000 1.186 55 A CA 1.479 53.508 52.037 -0.013 0.000 0.620 55 A CB -0.695 18.289 19.000 -0.027 0.000 0.822 55 A HN 0.223 nan 8.150 nan 0.000 0.443 56 V N -0.153 119.762 119.914 0.002 0.000 2.343 56 V HA -0.240 3.880 4.120 0.001 0.000 0.247 56 V C 3.052 179.155 176.094 0.015 0.000 1.051 56 V CA 1.909 64.201 62.300 -0.014 0.000 1.036 56 V CB -1.215 30.588 31.823 -0.033 0.000 0.654 56 V HN 0.620 nan 8.190 nan 0.000 0.451 57 A N -0.425 122.423 122.820 0.046 0.000 1.933 57 A HA -0.235 4.085 4.320 0.001 0.000 0.218 57 A C 2.207 179.840 177.584 0.081 0.000 1.175 57 A CA 2.066 54.154 52.037 0.085 0.000 0.628 57 A CB -0.416 18.640 19.000 0.092 0.000 0.814 57 A HN 0.444 nan 8.150 nan 0.000 0.444 58 K N 0.059 120.486 120.400 0.045 0.000 2.228 58 K HA -0.015 4.305 4.320 0.001 0.000 0.202 58 K C 2.051 178.667 176.600 0.026 0.000 1.051 58 K CA 1.459 57.765 56.287 0.033 0.000 0.960 58 K CB -0.008 32.499 32.500 0.011 0.000 0.743 58 K HN 0.645 nan 8.250 nan 0.000 0.458 59 S N -1.769 113.940 115.700 0.015 0.000 2.554 59 S HA 0.209 4.680 4.470 0.001 0.000 0.227 59 S C 1.478 176.080 174.600 0.004 0.000 1.050 59 S CA -0.304 57.900 58.200 0.005 0.000 0.927 59 S CB 0.263 63.456 63.200 -0.012 0.000 0.859 59 S HN 0.097 nan 8.310 nan 0.000 0.494 60 L N 0.535 121.757 121.223 -0.001 0.000 2.624 60 L HA 0.477 4.817 4.340 0.001 0.000 0.222 60 L C 0.385 177.252 176.870 -0.005 0.000 1.046 60 L CA -0.054 54.773 54.840 -0.021 0.000 0.872 60 L CB -0.112 41.901 42.059 -0.077 0.000 1.190 60 L HN 0.149 nan 8.230 nan 0.000 0.487 61 L N 0.490 121.719 121.223 0.010 0.000 2.483 61 L HA -0.045 4.296 4.340 0.001 0.000 0.275 61 L C -0.027 176.890 176.870 0.078 0.000 1.220 61 L CA 0.034 54.856 54.840 -0.030 0.000 0.833 61 L CB -0.269 41.768 42.059 -0.036 0.000 1.102 61 L HN 0.251 nan 8.230 nan 0.000 0.490 62 Y N -0.129 120.206 120.300 0.059 0.000 3.389 62 Y HA -0.254 4.296 4.550 0.000 0.000 0.213 62 Y C 0.587 176.503 175.900 0.027 0.000 1.272 62 Y CA 0.689 58.814 58.100 0.041 0.000 1.444 62 Y CB -2.016 36.463 38.460 0.032 0.000 1.445 62 Y HN 0.742 nan 8.280 nan 0.000 0.583 63 S N -3.363 112.395 115.700 0.097 0.000 2.720 63 S HA 0.536 5.006 4.470 0.001 0.000 0.287 63 S C 0.619 175.240 174.600 0.035 0.000 1.168 63 S CA -0.593 57.646 58.200 0.065 0.000 0.832 63 S CB 1.952 65.181 63.200 0.048 0.000 1.166 63 S HN -0.041 nan 8.310 nan 0.000 0.493 64 D N 0.712 121.124 120.400 0.020 0.000 2.228 64 D HA -0.054 4.586 4.640 0.001 0.000 0.203 64 D C 1.656 177.958 176.300 0.003 0.000 0.988 64 D CA 1.209 55.210 54.000 0.002 0.000 0.864 64 D CB -0.431 40.367 40.800 -0.004 0.000 0.928 64 D HN 0.565 nan 8.370 nan 0.000 0.469 65 I N 0.630 121.206 120.570 0.009 0.000 2.286 65 I HA -0.235 3.935 4.170 0.001 0.000 0.248 65 I C 2.300 178.441 176.117 0.040 0.000 1.115 65 I CA 1.545 62.850 61.300 0.009 0.000 1.392 65 I CB -0.275 37.720 38.000 -0.009 0.000 1.065 65 I HN 0.066 nan 8.210 nan 0.000 0.418 66 T N -2.336 112.248 114.554 0.050 0.000 3.044 66 T HA 0.202 4.553 4.350 0.001 0.000 0.250 66 T C 1.026 175.815 174.700 0.149 0.000 1.081 66 T CA -0.261 61.906 62.100 0.113 0.000 1.040 66 T CB 0.024 68.941 68.868 0.082 0.000 0.962 66 T HN 0.119 nan 8.240 nan 0.000 0.506 67 R N 1.717 122.242 120.500 0.041 0.000 2.543 67 R HA 0.412 4.752 4.340 0.001 0.000 0.268 67 R C -2.751 173.364 176.300 -0.308 0.000 1.067 67 R CA -2.324 53.732 56.100 -0.074 0.000 1.142 67 R CB -0.163 30.094 30.300 -0.071 0.000 1.110 67 R HN 0.074 nan 8.270 nan 0.000 0.549 68 P HA -0.098 nan 4.420 nan 0.000 0.260 68 P C 0.342 177.393 177.300 -0.415 0.000 1.172 68 P CA 1.486 63.936 63.100 -1.084 0.000 0.760 68 P CB 0.437 31.692 31.700 -0.742 0.000 0.773 69 G N 2.003 110.659 108.800 -0.239 0.000 2.213 69 G HA2 -0.141 3.820 3.960 0.001 0.000 0.226 69 G HA3 -0.141 3.820 3.960 0.001 0.000 0.226 69 G C 0.603 175.492 174.900 -0.018 0.000 0.992 69 G CA -0.215 44.838 45.100 -0.078 0.000 0.632 69 G HN 0.864 nan 8.290 nan 0.000 0.511 73 Y N 2.674 122.994 120.300 0.033 0.000 2.301 73 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 73 Y C 0.488 176.415 175.900 0.044 0.000 1.242 73 Y CA 1.401 59.527 58.100 0.044 0.000 1.323 73 Y CB 0.723 39.195 38.460 0.019 0.000 1.266 73 Y HN 0.403 nan 8.280 nan 0.000 0.527 74 T N 0.476 114.535 114.554 -0.826 0.000 0.542 74 T HA -0.182 4.169 4.350 0.001 0.000 0.774 74 T C 0.483 175.039 174.700 -0.241 0.000 0.992 74 T CA 0.174 61.918 62.100 -0.593 0.000 4.076 74 T CB -1.985 66.682 68.868 -0.334 0.000 2.302 74 T HN 1.348 nan 8.240 nan 0.000 0.398 75 T N 0.270 114.704 114.554 -0.200 0.000 2.881 75 T HA -0.158 4.192 4.350 0.001 0.000 0.270 75 T C 1.847 176.531 174.700 -0.025 0.000 1.068 75 T CA 1.500 63.535 62.100 -0.108 0.000 1.131 75 T CB -0.261 68.530 68.868 -0.128 0.000 0.871 75 T HN 0.967 nan 8.240 nan 0.000 0.479 76 R N 1.103 121.574 120.500 -0.049 0.000 2.073 76 R HA -0.003 4.337 4.340 0.001 0.000 0.234 76 R C 2.749 179.055 176.300 0.009 0.000 1.134 76 R CA 1.159 57.248 56.100 -0.019 0.000 0.952 76 R CB -0.115 30.164 30.300 -0.035 0.000 0.850 76 R HN 0.356 nan 8.270 nan 0.000 0.433 77 R N -1.092 119.410 120.500 0.003 0.000 2.153 77 R HA -0.118 4.222 4.340 0.001 0.000 0.218 77 R C 2.055 178.385 176.300 0.050 0.000 1.072 77 R CA 1.013 57.121 56.100 0.014 0.000 0.990 77 R CB -0.303 29.996 30.300 -0.001 0.000 0.889 77 R HN 0.312 nan 8.270 nan 0.000 0.452 78 Y N 1.506 121.775 120.300 -0.051 0.000 2.181 78 Y HA -0.186 4.364 4.550 0.001 0.000 0.288 78 Y C 2.311 178.200 175.900 -0.019 0.000 1.146 78 Y CA 1.334 59.413 58.100 -0.035 0.000 1.164 78 Y CB -0.277 38.155 38.460 -0.048 0.000 0.982 78 Y HN 0.021 nan 8.280 nan 0.000 0.515 79 A N 0.223 123.184 122.820 0.236 0.000 1.902 79 A HA -0.094 4.226 4.320 0.001 0.000 0.217 79 A C 2.427 180.059 177.584 0.080 0.000 1.181 79 A CA 1.781 53.911 52.037 0.154 0.000 0.623 79 A CB -1.459 17.599 19.000 0.096 0.000 0.818 79 A HN 0.562 nan 8.150 nan 0.000 0.443 80 A N -0.975 121.873 122.820 0.046 0.000 1.883 80 A HA -0.240 4.081 4.320 0.001 0.000 0.217 80 A C 2.436 180.024 177.584 0.007 0.000 1.186 80 A CA 1.801 53.849 52.037 0.019 0.000 0.624 80 A CB -1.457 17.544 19.000 0.002 0.000 0.822 80 A HN 0.810 nan 8.150 nan 0.000 0.444 81 C N 0.437 119.722 119.300 -0.024 0.000 2.436 81 C HA -0.087 4.373 4.460 0.001 0.000 0.277 81 C C 2.703 177.677 174.990 -0.026 0.000 1.241 81 C CA 1.046 60.034 59.018 -0.051 0.000 1.721 81 C CB -1.415 26.242 27.740 -0.139 0.000 2.043 81 C HN 0.682 nan 8.230 nan 0.000 0.472 82 I N 0.107 120.650 120.570 -0.045 0.000 2.493 82 I HA -0.104 4.067 4.170 0.001 0.000 0.254 82 I C 2.640 178.797 176.117 0.067 0.000 1.160 82 I CA 1.767 63.071 61.300 0.006 0.000 1.445 82 I CB -0.878 37.141 38.000 0.031 0.000 1.086 82 I HN 0.372 nan 8.210 nan 0.000 0.433 83 R N 1.475 122.024 120.500 0.082 0.000 2.075 83 R HA -0.175 4.165 4.340 0.001 0.000 0.232 83 R C 1.687 178.103 176.300 0.194 0.000 1.126 83 R CA 2.202 58.392 56.100 0.149 0.000 0.963 83 R CB -0.280 30.097 30.300 0.128 0.000 0.858 83 R HN 0.364 nan 8.270 nan 0.000 0.435 84 D N 0.760 121.191 120.400 0.051 0.000 2.097 84 D HA -0.150 4.490 4.640 0.001 0.000 0.195 84 D C 1.899 178.092 176.300 -0.179 0.000 0.989 84 D CA 0.796 54.724 54.000 -0.120 0.000 0.827 84 D CB -0.156 40.621 40.800 -0.039 0.000 0.966 84 D HN 0.120 nan 8.370 nan 0.000 0.456 85 L N 1.212 122.482 121.223 0.078 0.000 2.042 85 L HA -0.159 4.181 4.340 0.001 0.000 0.210 85 L C 1.748 178.720 176.870 0.170 0.000 1.076 85 L CA 1.635 56.609 54.840 0.224 0.000 0.749 85 L CB -1.026 41.132 42.059 0.166 0.000 0.893 85 L HN -0.002 nan 8.230 nan 0.000 0.432 86 D N -1.655 118.808 120.400 0.105 0.000 2.123 86 D HA -0.238 4.403 4.640 0.001 0.000 0.196 86 D C 2.227 178.508 176.300 -0.031 0.000 0.992 86 D CA 1.324 55.343 54.000 0.032 0.000 0.833 86 D CB -0.204 40.595 40.800 -0.003 0.000 0.954 86 D HN 0.320 nan 8.370 nan 0.000 0.455 87 Y N -0.239 120.028 120.300 -0.055 0.000 2.200 87 Y HA -0.214 4.336 4.550 0.001 0.000 0.290 87 Y C 2.255 178.223 175.900 0.114 0.000 1.137 87 Y CA 1.027 59.120 58.100 -0.013 0.000 1.163 87 Y CB -0.508 37.904 38.460 -0.080 0.000 0.988 87 Y HN 0.027 nan 8.280 nan 0.000 0.518 88 Y N -1.041 119.455 120.300 0.328 0.000 2.181 88 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 88 Y C 2.334 178.367 175.900 0.221 0.000 1.146 88 Y CA 0.908 59.176 58.100 0.281 0.000 1.164 88 Y CB -1.193 37.430 38.460 0.272 0.000 0.982 88 Y HN 0.121 nan 8.280 nan 0.000 0.515 89 L N 0.328 121.758 121.223 0.346 0.000 2.046 89 L HA -0.165 4.175 4.340 0.001 0.000 0.208 89 L C 2.579 179.434 176.870 -0.024 0.000 1.077 89 L CA 1.772 56.751 54.840 0.231 0.000 0.747 89 L CB -0.605 41.571 42.059 0.194 0.000 0.896 89 L HN 0.088 nan 8.230 nan 0.000 0.432 90 R N -2.170 118.232 120.500 -0.164 0.000 2.075 90 R HA -0.202 4.138 4.340 0.001 0.000 0.232 90 R C 2.302 178.125 176.300 -0.794 0.000 1.126 90 R CA 1.770 57.553 56.100 -0.528 0.000 0.963 90 R CB -0.432 29.473 30.300 -0.660 0.000 0.858 90 R HN 0.392 nan 8.270 nan 0.000 0.435 91 Y N -0.039 120.069 120.300 -0.321 0.000 2.242 91 Y HA -0.059 4.492 4.550 0.001 0.000 0.291 91 Y C 2.339 178.174 175.900 -0.109 0.000 1.137 91 Y CA 1.274 59.298 58.100 -0.126 0.000 1.181 91 Y CB -0.323 38.202 38.460 0.108 0.000 0.989 91 Y HN 0.222 nan 8.280 nan 0.000 0.527 92 A N -0.626 122.194 122.820 0.000 0.000 1.933 92 A HA -0.184 4.136 4.320 0.001 0.000 0.218 92 A C 2.263 179.704 177.584 -0.238 0.000 1.175 92 A CA 2.231 54.169 52.037 -0.164 0.000 0.628 92 A CB -1.159 17.551 19.000 -0.484 0.000 0.814 92 A HN 0.409 nan 8.150 nan 0.000 0.444 93 T N -0.927 113.483 114.554 -0.241 0.000 2.746 93 T HA -0.138 4.212 4.350 0.001 0.000 0.267 93 T C 1.758 176.391 174.700 -0.112 0.000 1.039 93 T CA 1.648 63.633 62.100 -0.191 0.000 1.142 93 T CB -0.450 68.294 68.868 -0.206 0.000 0.866 93 T HN 0.501 nan 8.240 nan 0.000 0.444 94 Y N 1.760 121.969 120.300 -0.152 0.000 2.128 94 Y HA 0.009 4.560 4.550 0.001 0.000 0.284 94 Y C 2.834 178.605 175.900 -0.215 0.000 1.154 94 Y CA 0.106 58.117 58.100 -0.148 0.000 1.149 94 Y CB -1.437 36.952 38.460 -0.119 0.000 0.976 94 Y HN 0.210 nan 8.280 nan 0.000 0.505 95 A N -0.051 122.691 122.820 -0.131 0.000 1.908 95 A HA -0.228 4.092 4.320 0.001 0.000 0.218 95 A C 2.424 179.468 177.584 -0.900 0.000 1.181 95 A CA 1.910 53.642 52.037 -0.509 0.000 0.627 95 A CB -0.770 17.866 19.000 -0.607 0.000 0.818 95 A HN 0.417 nan 8.150 nan 0.000 0.445 96 M N -0.239 118.923 119.600 -0.730 0.000 2.086 96 M HA -0.106 4.374 4.480 0.001 0.000 0.261 96 M C 2.062 178.281 176.300 -0.134 0.000 1.067 96 M CA 1.796 56.855 55.300 -0.402 0.000 1.116 96 M CB -0.876 31.674 32.600 -0.082 0.000 1.348 96 M HN 0.425 nan 8.290 nan 0.000 0.407 97 L N 0.378 121.557 121.223 -0.073 0.000 2.012 97 L HA -0.188 4.152 4.340 0.001 0.000 0.210 97 L C 2.658 179.584 176.870 0.094 0.000 1.073 97 L CA 1.476 56.333 54.840 0.028 0.000 0.748 97 L CB -0.904 41.181 42.059 0.044 0.000 0.891 97 L HN 0.395 nan 8.230 nan 0.000 0.431 98 A N -0.506 122.305 122.820 -0.014 0.000 2.067 98 A HA 0.042 4.362 4.320 0.001 0.000 0.219 98 A C 1.802 179.360 177.584 -0.043 0.000 1.158 98 A CA 1.031 53.042 52.037 -0.045 0.000 0.661 98 A CB -0.817 18.110 19.000 -0.123 0.000 0.801 98 A HN 0.581 nan 8.150 nan 0.000 0.452 99 G N -1.142 107.653 108.800 -0.007 0.000 2.198 99 G HA2 -0.227 3.733 3.960 0.001 0.000 0.260 99 G HA3 -0.227 3.733 3.960 0.001 0.000 0.260 99 G C -0.213 174.701 174.900 0.023 0.000 1.025 99 G CA 0.571 45.741 45.100 0.117 0.000 0.769 99 G HN 0.768 nan 8.290 nan 0.000 0.507 100 D N -1.090 119.243 120.400 -0.113 0.000 2.886 100 D HA 0.305 4.946 4.640 0.001 0.000 0.216 100 D C -2.209 173.995 176.300 -0.161 0.000 1.256 100 D CA -0.951 52.999 54.000 -0.084 0.000 0.844 100 D CB 2.063 42.789 40.800 -0.124 0.000 1.669 100 D HN -0.037 nan 8.370 nan 0.000 0.513 101 P HA -0.026 nan 4.420 nan 0.000 0.245 101 P C 1.257 178.395 177.300 -0.270 0.000 1.206 101 P CA 0.247 63.127 63.100 -0.367 0.000 0.781 101 P CB 0.293 31.394 31.700 -0.999 0.000 0.994 102 S N 0.907 116.521 115.700 -0.143 0.000 2.374 102 S HA -0.222 4.248 4.470 0.001 0.000 0.227 102 S C 2.026 176.611 174.600 -0.025 0.000 1.037 102 S CA 1.003 59.169 58.200 -0.057 0.000 1.024 102 S CB -1.806 61.367 63.200 -0.046 0.000 0.861 102 S HN 0.140 nan 8.310 nan 0.000 0.456 103 I N 1.101 121.654 120.570 -0.028 0.000 2.423 103 I HA -0.157 4.013 4.170 0.001 0.000 0.254 103 I C 2.025 178.168 176.117 0.045 0.000 1.151 103 I CA 1.259 62.578 61.300 0.031 0.000 1.421 103 I CB -0.110 37.938 38.000 0.082 0.000 1.079 103 I HN 0.347 nan 8.210 nan 0.000 0.431 104 L N -0.086 121.159 121.223 0.036 0.000 2.131 104 L HA -0.155 4.185 4.340 0.001 0.000 0.206 104 L C 2.122 179.042 176.870 0.083 0.000 1.087 104 L CA 0.928 55.813 54.840 0.075 0.000 0.767 104 L CB -0.776 41.384 42.059 0.168 0.000 0.917 104 L HN 0.204 nan 8.230 nan 0.000 0.441 105 D N 0.255 120.726 120.400 0.118 0.000 2.117 105 D HA -0.155 4.486 4.640 0.001 0.000 0.198 105 D C 2.077 178.394 176.300 0.029 0.000 0.982 105 D CA 1.205 55.269 54.000 0.106 0.000 0.828 105 D CB 0.105 40.981 40.800 0.126 0.000 0.967 105 D HN 0.420 nan 8.370 nan 0.000 0.464 106 E N 0.230 120.437 120.200 0.011 0.000 2.046 106 E HA -0.014 4.336 4.350 0.001 0.000 0.190 106 E C 1.731 178.308 176.600 -0.040 0.000 0.982 106 E CA 0.626 57.021 56.400 -0.008 0.000 0.800 106 E CB 0.190 29.890 29.700 -0.000 0.000 0.756 106 E HN 0.148 nan 8.360 nan 0.000 0.449 107 R N -0.173 120.277 120.500 -0.083 0.000 2.397 107 R HA 0.167 4.507 4.340 0.001 0.000 0.241 107 R C 1.159 177.224 176.300 -0.392 0.000 0.914 107 R CA -0.012 55.971 56.100 -0.194 0.000 1.071 107 R CB 1.087 31.309 30.300 -0.131 0.000 1.116 107 R HN 0.003 nan 8.270 nan 0.000 0.524 108 V N -0.205 119.550 119.914 -0.266 0.000 3.449 108 V HA 0.015 4.136 4.120 0.001 0.000 0.208 108 V C 1.668 177.706 176.094 -0.094 0.000 1.269 108 V CA 0.177 62.347 62.300 -0.217 0.000 1.301 108 V CB -0.030 31.724 31.823 -0.115 0.000 1.306 108 V HN 0.068 nan 8.190 nan 0.000 0.531 109 L N 0.931 122.131 121.223 -0.040 0.000 2.275 109 L HA 0.018 4.359 4.340 0.001 0.000 0.215 109 L C 1.159 177.997 176.870 -0.054 0.000 1.119 109 L CA 0.574 55.392 54.840 -0.037 0.000 0.790 109 L CB -0.486 41.575 42.059 0.003 0.000 0.919 109 L HN 0.345 nan 8.230 nan 0.000 0.443 110 N N 1.602 120.271 118.700 -0.052 0.000 2.380 110 N HA -0.025 4.715 4.740 0.001 0.000 0.292 110 N C 1.096 176.570 175.510 -0.059 0.000 1.302 110 N CA 1.111 54.133 53.050 -0.047 0.000 1.007 110 N CB 0.008 38.468 38.487 -0.045 0.000 1.408 110 N HN 0.392 nan 8.380 nan 0.000 0.487 111 G N 2.363 111.131 108.800 -0.055 0.000 2.159 111 G HA2 -0.313 3.647 3.960 0.001 0.000 0.256 111 G HA3 -0.313 3.647 3.960 0.001 0.000 0.256 111 G C 0.837 175.686 174.900 -0.085 0.000 0.977 111 G CA 0.388 45.454 45.100 -0.056 0.000 0.652 111 G HN 0.530 nan 8.290 nan 0.000 0.531 112 L N 0.777 121.923 121.223 -0.128 0.000 2.023 112 L HA 0.288 4.628 4.340 0.001 0.000 0.205 112 L C 2.677 179.401 176.870 -0.243 0.000 1.073 112 L CA 3.026 57.721 54.840 -0.241 0.000 0.745 112 L CB -0.543 41.349 42.059 -0.277 0.000 0.900 112 L HN 0.333 nan 8.230 nan 0.000 0.435 113 K N -0.585 119.734 120.400 -0.136 0.000 2.113 113 K HA -0.230 4.091 4.320 0.001 0.000 0.208 113 K C 1.955 178.565 176.600 0.016 0.000 1.047 113 K CA 1.930 58.190 56.287 -0.044 0.000 0.928 113 K CB -0.078 32.406 32.500 -0.027 0.000 0.716 113 K HN 0.476 nan 8.250 nan 0.000 0.446 114 E N -0.622 119.574 120.200 -0.006 0.000 2.047 114 E HA -0.125 4.225 4.350 0.001 0.000 0.191 114 E C 1.987 178.614 176.600 0.044 0.000 0.987 114 E CA 1.612 58.022 56.400 0.017 0.000 0.799 114 E CB -0.011 29.690 29.700 0.000 0.000 0.752 114 E HN 0.350 nan 8.360 nan 0.000 0.449 115 T N 0.739 115.312 114.554 0.032 0.000 2.684 115 T HA -0.183 4.167 4.350 0.001 0.000 0.267 115 T C 1.629 176.449 174.700 0.199 0.000 1.036 115 T CA 1.189 63.335 62.100 0.078 0.000 1.148 115 T CB -0.392 68.502 68.868 0.043 0.000 0.863 115 T HN 0.155 nan 8.240 nan 0.000 0.436 116 Y N 1.969 122.274 120.300 0.008 0.000 2.128 116 Y HA -0.103 4.447 4.550 0.000 0.000 0.284 116 Y C 2.362 178.267 175.900 0.008 0.000 1.154 116 Y CA 0.505 58.613 58.100 0.013 0.000 1.149 116 Y CB -1.163 37.312 38.460 0.024 0.000 0.976 116 Y HN 0.337 nan 8.280 nan 0.000 0.505 117 N N -0.541 118.264 118.700 0.175 0.000 2.120 117 N HA -0.163 4.578 4.740 0.001 0.000 0.188 117 N C 2.018 177.564 175.510 0.058 0.000 1.024 117 N CA 1.561 54.664 53.050 0.089 0.000 0.852 117 N CB -0.214 38.312 38.487 0.064 0.000 1.003 117 N HN 0.301 nan 8.380 nan 0.000 0.424 118 S N 0.755 116.491 115.700 0.060 0.000 2.402 118 S HA -0.041 4.429 4.470 0.001 0.000 0.229 118 S C 1.830 176.451 174.600 0.035 0.000 1.021 118 S CA 0.712 58.936 58.200 0.040 0.000 0.974 118 S CB -0.482 62.739 63.200 0.035 0.000 0.800 118 S HN 0.236 nan 8.310 nan 0.000 0.484 119 L N 0.932 122.183 121.223 0.047 0.000 2.313 119 L HA 0.226 4.567 4.340 0.001 0.000 0.214 119 L C 1.897 178.768 176.870 0.001 0.000 1.119 119 L CA 0.582 55.437 54.840 0.025 0.000 0.809 119 L CB -0.786 41.293 42.059 0.033 0.000 0.933 119 L HN 0.648 nan 8.230 nan 0.000 0.449 120 G N 0.280 109.081 108.800 0.002 0.000 2.142 120 G HA2 -0.223 3.737 3.960 0.001 0.000 0.225 120 G HA3 -0.223 3.737 3.960 0.001 0.000 0.225 120 G C 0.073 174.938 174.900 -0.058 0.000 1.015 120 G CA -0.069 45.022 45.100 -0.016 0.000 0.716 120 G HN 0.075 nan 8.290 nan 0.000 0.508 121 V N 2.699 122.544 119.914 -0.115 0.000 2.470 121 V HA 0.330 4.450 4.120 0.001 0.000 0.276 121 V C -0.938 175.037 176.094 -0.198 0.000 1.040 121 V CA -0.956 61.186 62.300 -0.264 0.000 1.008 121 V CB 1.095 32.513 31.823 -0.676 0.000 0.990 121 V HN 0.330 nan 8.190 nan 0.000 0.477 122 P HA 0.153 nan 4.420 nan 0.000 0.264 122 P C 0.864 178.130 177.300 -0.057 0.000 1.229 122 P CA 0.222 63.277 63.100 -0.074 0.000 0.780 122 P CB 0.754 32.419 31.700 -0.058 0.000 0.808 123 I N 1.799 122.370 120.570 0.003 0.000 2.439 123 I HA -0.196 3.974 4.170 0.001 0.000 0.251 123 I C 2.522 178.658 176.117 0.032 0.000 1.139 123 I CA 1.204 62.542 61.300 0.063 0.000 1.438 123 I CB -0.341 37.722 38.000 0.104 0.000 1.085 123 I HN 0.349 nan 8.210 nan 0.000 0.427 124 S N 0.785 116.491 115.700 0.010 0.000 2.368 124 S HA -0.162 4.308 4.470 0.001 0.000 0.225 124 S C 2.217 176.814 174.600 -0.004 0.000 1.030 124 S CA 1.504 59.704 58.200 0.001 0.000 0.999 124 S CB -0.112 63.086 63.200 -0.003 0.000 0.844 124 S HN 0.477 nan 8.310 nan 0.000 0.459 125 A N 0.390 123.204 122.820 -0.010 0.000 1.930 125 A HA -0.025 4.295 4.320 0.001 0.000 0.217 125 A C 2.322 179.900 177.584 -0.009 0.000 1.175 125 A CA 2.088 54.115 52.037 -0.016 0.000 0.627 125 A CB -1.389 17.595 19.000 -0.027 0.000 0.815 125 A HN 0.585 nan 8.150 nan 0.000 0.443 126 T N -0.331 114.227 114.554 0.006 0.000 2.746 126 T HA -0.118 4.232 4.350 0.001 0.000 0.267 126 T C 1.868 176.576 174.700 0.014 0.000 1.039 126 T CA 1.545 63.673 62.100 0.047 0.000 1.142 126 T CB -0.443 68.508 68.868 0.138 0.000 0.866 126 T HN 0.140 nan 8.240 nan 0.000 0.444 127 V N 1.631 121.544 119.914 -0.001 0.000 2.343 127 V HA -0.239 3.881 4.120 0.001 0.000 0.247 127 V C 2.647 178.721 176.094 -0.033 0.000 1.051 127 V CA 1.733 64.016 62.300 -0.028 0.000 1.036 127 V CB -0.698 31.113 31.823 -0.020 0.000 0.654 127 V HN 0.526 nan 8.190 nan 0.000 0.451 128 Q N -0.305 119.481 119.800 -0.023 0.000 2.096 128 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 128 Q C 2.377 178.355 176.000 -0.037 0.000 0.982 128 Q CA 1.858 57.644 55.803 -0.028 0.000 0.850 128 Q CB -0.422 28.305 28.738 -0.019 0.000 0.901 128 Q HN 0.690 nan 8.270 nan 0.000 0.422 129 A N 0.610 123.415 122.820 -0.026 0.000 1.930 129 A HA -0.133 4.188 4.320 0.001 0.000 0.217 129 A C 1.998 179.555 177.584 -0.044 0.000 1.175 129 A CA 1.007 53.031 52.037 -0.023 0.000 0.627 129 A CB -0.468 18.535 19.000 0.005 0.000 0.815 129 A HN 0.303 nan 8.150 nan 0.000 0.443 130 I N -0.695 119.844 120.570 -0.050 0.000 2.353 130 I HA -0.214 3.956 4.170 0.001 0.000 0.248 130 I C 2.601 178.587 176.117 -0.218 0.000 1.119 130 I CA 0.807 62.051 61.300 -0.094 0.000 1.417 130 I CB -0.272 37.685 38.000 -0.073 0.000 1.078 130 I HN 0.275 nan 8.210 nan 0.000 0.421 131 Q N 0.818 120.535 119.800 -0.138 0.000 2.084 131 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 131 Q C 2.506 178.401 176.000 -0.176 0.000 0.978 131 Q CA 1.947 57.667 55.803 -0.138 0.000 0.844 131 Q CB -0.512 28.183 28.738 -0.072 0.000 0.898 131 Q HN 0.564 nan 8.270 nan 0.000 0.426 132 A N 0.680 123.418 122.820 -0.137 0.000 1.902 132 A HA -0.164 4.156 4.320 0.001 0.000 0.217 132 A C 2.197 179.673 177.584 -0.181 0.000 1.181 132 A CA 1.560 53.526 52.037 -0.118 0.000 0.623 132 A CB -0.536 18.422 19.000 -0.069 0.000 0.818 132 A HN 0.316 nan 8.150 nan 0.000 0.443 133 M N -0.853 118.592 119.600 -0.259 0.000 2.149 133 M HA -0.190 4.290 4.480 0.001 0.000 0.261 133 M C 2.279 178.222 176.300 -0.595 0.000 1.064 133 M CA 2.042 57.132 55.300 -0.350 0.000 1.102 133 M CB -0.384 32.007 32.600 -0.350 0.000 1.369 133 M HN 0.528 nan 8.290 nan 0.000 0.408 134 K N 0.429 120.319 120.400 -0.849 0.000 2.063 134 K HA -0.203 4.117 4.320 0.001 0.000 0.208 134 K C 1.972 178.443 176.600 -0.215 0.000 1.048 134 K CA 1.362 57.231 56.287 -0.697 0.000 0.928 134 K CB -0.028 32.232 32.500 -0.400 0.000 0.713 134 K HN 0.245 nan 8.250 nan 0.000 0.442 135 E N 0.261 120.360 120.200 -0.168 0.000 2.047 135 E HA -0.135 4.216 4.350 0.001 0.000 0.191 135 E C 1.993 178.564 176.600 -0.048 0.000 0.987 135 E CA 1.274 57.629 56.400 -0.074 0.000 0.799 135 E CB 0.088 29.750 29.700 -0.063 0.000 0.752 135 E HN 0.162 nan 8.360 nan 0.000 0.449 136 V N 0.936 120.811 119.914 -0.066 0.000 2.343 136 V HA -0.240 3.881 4.120 0.001 0.000 0.247 136 V C 2.440 178.535 176.094 0.003 0.000 1.051 136 V CA 2.122 64.405 62.300 -0.028 0.000 1.036 136 V CB -0.850 30.955 31.823 -0.030 0.000 0.654 136 V HN 0.285 nan 8.190 nan 0.000 0.451 137 T N 0.522 115.081 114.554 0.010 0.000 2.746 137 T HA -0.143 4.207 4.350 0.001 0.000 0.267 137 T C 2.101 176.854 174.700 0.087 0.000 1.039 137 T CA 1.583 63.738 62.100 0.091 0.000 1.142 137 T CB -0.462 68.547 68.868 0.234 0.000 0.866 137 T HN 0.570 nan 8.240 nan 0.000 0.444 138 A N 2.049 124.913 122.820 0.073 0.000 1.940 138 A HA -0.125 4.196 4.320 0.001 0.000 0.219 138 A C 2.492 180.101 177.584 0.043 0.000 1.176 138 A CA 2.086 54.162 52.037 0.065 0.000 0.631 138 A CB -0.848 18.183 19.000 0.051 0.000 0.814 138 A HN 0.613 nan 8.150 nan 0.000 0.446 139 S N -0.884 114.834 115.700 0.029 0.000 2.555 139 S HA 0.113 4.583 4.470 0.001 0.000 0.230 139 S C 1.480 176.096 174.600 0.025 0.000 0.978 139 S CA 1.143 59.356 58.200 0.022 0.000 0.934 139 S CB -0.318 62.890 63.200 0.014 0.000 0.766 139 S HN 0.460 nan 8.310 nan 0.000 0.533 140 L N 0.752 121.995 121.223 0.034 0.000 2.467 140 L HA 0.217 4.557 4.340 0.001 0.000 0.213 140 L C 2.230 179.121 176.870 0.035 0.000 1.053 140 L CA 0.405 55.265 54.840 0.033 0.000 0.847 140 L CB -0.005 42.076 42.059 0.037 0.000 1.075 140 L HN 0.366 nan 8.230 nan 0.000 0.479 141 V N -2.957 116.984 119.914 0.045 0.000 3.608 141 V HA 0.552 4.672 4.120 0.001 0.000 0.269 141 V C 0.857 176.974 176.094 0.038 0.000 1.245 141 V CA 0.163 62.490 62.300 0.044 0.000 1.138 141 V CB -0.835 31.023 31.823 0.059 0.000 0.841 141 V HN 0.397 nan 8.190 nan 0.000 0.451 142 G N 0.314 109.135 108.800 0.036 0.000 2.699 142 G HA2 -0.090 3.870 3.960 0.001 0.000 0.686 142 G HA3 -0.090 3.870 3.960 0.001 0.000 0.686 142 G C -1.658 173.263 174.900 0.034 0.000 1.301 142 G CA -0.296 44.822 45.100 0.030 0.000 0.816 142 G HN 0.271 nan 8.290 nan 0.000 0.595 143 P HA -0.047 nan 4.420 nan 0.000 0.214 143 P C 1.369 178.688 177.300 0.032 0.000 1.163 143 P CA 1.806 64.923 63.100 0.028 0.000 0.889 143 P CB 0.080 31.792 31.700 0.021 0.000 0.790 144 D N -0.560 119.857 120.400 0.029 0.000 2.078 144 D HA -0.116 4.524 4.640 0.001 0.000 0.193 144 D C 2.038 178.362 176.300 0.040 0.000 0.990 144 D CA 1.720 55.738 54.000 0.029 0.000 0.827 144 D CB -0.954 39.860 40.800 0.023 0.000 0.975 144 D HN 0.056 nan 8.370 nan 0.000 0.451 145 A N 0.925 123.771 122.820 0.044 0.000 1.972 145 A HA -0.013 4.307 4.320 0.001 0.000 0.219 145 A C 2.342 179.974 177.584 0.080 0.000 1.169 145 A CA 1.974 54.046 52.037 0.058 0.000 0.635 145 A CB -0.975 18.055 19.000 0.050 0.000 0.810 145 A HN 0.308 nan 8.150 nan 0.000 0.446 146 G N -0.447 108.399 108.800 0.076 0.000 2.408 146 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 146 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 146 G C 1.682 176.644 174.900 0.102 0.000 1.150 146 G CA 1.008 46.168 45.100 0.099 0.000 0.776 146 G HN 0.551 nan 8.290 nan 0.000 0.542 147 K N -0.143 120.298 120.400 0.068 0.000 2.062 147 K HA -0.012 4.309 4.320 0.001 0.000 0.205 147 K C 2.375 178.996 176.600 0.036 0.000 1.051 147 K CA 1.094 57.410 56.287 0.048 0.000 0.941 147 K CB -0.016 32.501 32.500 0.028 0.000 0.719 147 K HN 0.223 nan 8.250 nan 0.000 0.440 148 E N 0.934 121.163 120.200 0.050 0.000 2.051 148 E HA -0.139 4.211 4.350 0.001 0.000 0.192 148 E C 1.907 178.556 176.600 0.082 0.000 0.991 148 E CA 1.325 57.757 56.400 0.054 0.000 0.799 148 E CB 0.038 29.804 29.700 0.110 0.000 0.748 148 E HN 0.051 nan 8.360 nan 0.000 0.449 149 M N -0.229 119.453 119.600 0.137 0.000 2.159 149 M HA -0.034 4.446 4.480 0.001 0.000 0.263 149 M C 2.290 178.671 176.300 0.136 0.000 1.063 149 M CA 1.641 57.020 55.300 0.132 0.000 1.110 149 M CB -1.405 31.298 32.600 0.171 0.000 1.374 149 M HN 0.328 nan 8.290 nan 0.000 0.411 150 G N -0.432 108.498 108.800 0.218 0.000 2.450 150 G HA2 -0.141 3.820 3.960 0.001 0.000 0.220 150 G HA3 -0.141 3.820 3.960 0.001 0.000 0.220 150 G C 1.643 176.590 174.900 0.079 0.000 1.130 150 G CA 0.974 46.220 45.100 0.243 0.000 0.760 150 G HN 0.362 nan 8.290 nan 0.000 0.557 151 V N -0.120 119.717 119.914 -0.129 0.000 2.332 151 V HA -0.212 3.908 4.120 0.001 0.000 0.248 151 V C 2.424 178.283 176.094 -0.392 0.000 1.055 151 V CA 1.686 63.783 62.300 -0.337 0.000 1.038 151 V CB -0.635 30.807 31.823 -0.636 0.000 0.651 151 V HN 0.482 nan 8.190 nan 0.000 0.450 152 Y N -1.908 118.398 120.300 0.009 0.000 2.337 152 Y HA 0.039 4.589 4.550 0.000 0.000 0.293 152 Y C 2.128 178.037 175.900 0.015 0.000 1.123 152 Y CA 0.502 58.581 58.100 -0.035 0.000 1.201 152 Y CB -0.706 37.654 38.460 -0.165 0.000 1.011 152 Y HN 0.157 nan 8.280 nan 0.000 0.545 153 F N 0.703 120.749 119.950 0.161 0.000 2.113 153 F HA -0.177 4.350 4.527 0.000 0.000 0.297 153 F C 1.996 177.830 175.800 0.057 0.000 1.103 153 F CA 1.327 59.386 58.000 0.098 0.000 1.248 153 F CB -0.688 38.350 39.000 0.062 0.000 0.999 153 F HN 0.025 nan 8.300 nan 0.000 0.475 154 D N -1.245 119.295 120.400 0.233 0.000 2.144 154 D HA -0.232 4.409 4.640 0.001 0.000 0.199 154 D C 2.098 178.457 176.300 0.098 0.000 0.984 154 D CA 1.155 55.226 54.000 0.118 0.000 0.834 154 D CB -0.784 40.057 40.800 0.069 0.000 0.955 154 D HN 0.273 nan 8.370 nan 0.000 0.465 155 Y N 1.330 121.642 120.300 0.020 0.000 2.128 155 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 155 Y C 2.295 178.210 175.900 0.025 0.000 1.154 155 Y CA 1.362 59.476 58.100 0.024 0.000 1.149 155 Y CB -0.276 38.222 38.460 0.064 0.000 0.976 155 Y HN -0.076 nan 8.280 nan 0.000 0.505 156 I N -1.358 119.331 120.570 0.198 0.000 2.163 156 I HA -0.414 3.756 4.170 0.001 0.000 0.243 156 I C 2.483 178.568 176.117 -0.054 0.000 1.085 156 I CA 1.379 62.718 61.300 0.065 0.000 1.347 156 I CB -0.753 37.266 38.000 0.031 0.000 1.044 156 I HN 0.315 nan 8.210 nan 0.000 0.408 157 C N 0.245 119.523 119.300 -0.037 0.000 2.413 157 C HA -0.158 4.302 4.460 0.001 0.000 0.276 157 C C 3.191 178.137 174.990 -0.075 0.000 1.248 157 C CA 1.346 60.329 59.018 -0.059 0.000 1.742 157 C CB -1.058 26.666 27.740 -0.026 0.000 2.017 157 C HN 0.510 nan 8.230 nan 0.000 0.481 158 S N 0.657 116.295 115.700 -0.103 0.000 2.382 158 S HA -0.069 4.401 4.470 0.001 0.000 0.228 158 S C 2.037 176.542 174.600 -0.158 0.000 1.027 158 S CA 1.476 59.592 58.200 -0.140 0.000 0.991 158 S CB -0.609 62.468 63.200 -0.205 0.000 0.823 158 S HN 0.780 nan 8.310 nan 0.000 0.469 159 G N 0.972 109.659 108.800 -0.188 0.000 2.484 159 G HA2 -0.013 3.948 3.960 0.001 0.000 0.218 159 G HA3 -0.013 3.948 3.960 0.001 0.000 0.218 159 G C 1.239 176.083 174.900 -0.093 0.000 1.130 159 G CA 0.255 45.265 45.100 -0.151 0.000 0.784 159 G HN 0.430 nan 8.290 nan 0.000 0.543 160 L N 0.513 121.689 121.223 -0.078 0.000 2.307 160 L HA 0.140 4.480 4.340 0.001 0.000 0.211 160 L C 1.556 178.414 176.870 -0.020 0.000 1.099 160 L CA -0.044 54.771 54.840 -0.042 0.000 0.816 160 L CB -0.133 41.911 42.059 -0.025 0.000 0.952 160 L HN 0.082 nan 8.230 nan 0.000 0.455 161 S N 0.000 115.679 115.700 -0.036 0.000 2.498 161 S HA 0.000 4.470 4.470 0.001 0.000 0.327 161 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 161 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 161 S HN 0.000 nan 8.310 nan 0.000 0.517