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 1tzx_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTPRRRMRLA VFKALFQHEF RRDEDLEQIL EEILDETYDK KAKEDARRYI DATA SEQUENCE RGIKENLSMI DDLISRYLEK WSLNRLSVVD RNVLRLATYE LLFEKDIPIE DATA SEQUENCE VTIDEAIEIA KRYGTENSGK FVNGILDRIA KEHAPKEKFE L 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.585 176.600 -0.026 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 2 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 3 T N 4.996 119.535 114.554 -0.024 0.000 2.799 3 T HA 0.283 4.634 4.350 0.001 0.000 0.296 3 T C -2.613 172.071 174.700 -0.027 0.000 0.947 3 T CA -0.699 61.373 62.100 -0.047 0.000 1.141 3 T CB 1.200 70.049 68.868 -0.032 0.000 0.891 3 T HN 0.103 nan 8.240 nan 0.000 0.533 4 P HA 0.150 nan 4.420 nan 0.000 0.268 4 P C 0.923 178.218 177.300 -0.008 0.000 1.205 4 P CA -0.485 62.601 63.100 -0.023 0.000 0.771 4 P CB 0.646 32.327 31.700 -0.033 0.000 0.858 5 R N 3.441 123.942 120.500 0.001 0.000 2.103 5 R HA -0.201 4.140 4.340 0.001 0.000 0.242 5 R C 1.754 178.055 176.300 0.001 0.000 1.142 5 R CA 1.588 57.691 56.100 0.004 0.000 0.960 5 R CB -0.119 30.193 30.300 0.021 0.000 0.858 5 R HN 0.369 nan 8.270 nan 0.000 0.439 6 R N -0.223 120.279 120.500 0.003 0.000 2.105 6 R HA -0.152 4.188 4.340 0.001 0.000 0.239 6 R C 2.515 178.826 176.300 0.019 0.000 1.135 6 R CA 1.815 57.919 56.100 0.005 0.000 0.967 6 R CB -0.258 30.036 30.300 -0.010 0.000 0.861 6 R HN 0.257 nan 8.270 nan 0.000 0.442 7 R N 0.269 120.778 120.500 0.015 0.000 2.093 7 R HA -0.033 4.308 4.340 0.001 0.000 0.224 7 R C 2.360 178.747 176.300 0.144 0.000 1.101 7 R CA 0.917 57.045 56.100 0.046 0.000 0.979 7 R CB -0.087 30.182 30.300 -0.052 0.000 0.877 7 R HN 0.098 nan 8.270 nan 0.000 0.441 8 M N 0.792 120.451 119.600 0.098 0.000 2.080 8 M HA -0.213 4.268 4.480 0.001 0.000 0.260 8 M C 2.123 178.411 176.300 -0.020 0.000 1.068 8 M CA 1.823 57.169 55.300 0.077 0.000 1.109 8 M CB -0.587 32.000 32.600 -0.021 0.000 1.342 8 M HN 0.141 nan 8.290 nan 0.000 0.405 9 R N -0.002 120.469 120.500 -0.049 0.000 2.092 9 R HA -0.089 4.251 4.340 0.001 0.000 0.231 9 R C 2.321 178.681 176.300 0.100 0.000 1.119 9 R CA 1.140 57.217 56.100 -0.039 0.000 0.970 9 R CB -0.312 29.997 30.300 0.016 0.000 0.864 9 R HN 0.465 nan 8.270 nan 0.000 0.440 10 L N 0.141 121.441 121.223 0.128 0.000 2.191 10 L HA -0.124 4.216 4.340 0.001 0.000 0.212 10 L C 2.504 179.514 176.870 0.234 0.000 1.103 10 L CA 1.077 56.045 54.840 0.214 0.000 0.769 10 L CB -0.351 41.814 42.059 0.176 0.000 0.908 10 L HN 0.316 nan 8.230 nan 0.000 0.438 11 A N -0.621 122.295 122.820 0.159 0.000 1.929 11 A HA -0.119 4.202 4.320 0.001 0.000 0.216 11 A C 2.269 179.872 177.584 0.032 0.000 1.176 11 A CA 1.348 53.426 52.037 0.069 0.000 0.628 11 A CB -0.614 18.342 19.000 -0.073 0.000 0.816 11 A HN 0.181 nan 8.150 nan 0.000 0.444 12 V N -0.961 118.976 119.914 0.038 0.000 2.287 12 V HA -0.268 3.853 4.120 0.001 0.000 0.248 12 V C 2.297 178.451 176.094 0.100 0.000 1.053 12 V CA 2.247 64.573 62.300 0.044 0.000 1.027 12 V CB -1.010 30.851 31.823 0.064 0.000 0.646 12 V HN 0.656 nan 8.190 nan 0.000 0.447 13 F N 1.261 121.258 119.950 0.078 0.000 2.095 13 F HA -0.192 4.336 4.527 0.001 0.000 0.298 13 F C 2.384 178.250 175.800 0.109 0.000 1.104 13 F CA 1.895 59.966 58.000 0.118 0.000 1.232 13 F CB -0.324 38.767 39.000 0.151 0.000 0.987 13 F HN 0.015 nan 8.300 nan 0.000 0.475 14 K N 0.313 120.713 120.400 -0.000 0.000 2.063 14 K HA -0.160 4.161 4.320 0.001 0.000 0.208 14 K C 2.335 178.872 176.600 -0.105 0.000 1.048 14 K CA 1.279 57.489 56.287 -0.129 0.000 0.928 14 K CB -0.633 31.863 32.500 -0.007 0.000 0.713 14 K HN 0.383 nan 8.250 nan 0.000 0.442 15 A N 1.563 124.342 122.820 -0.067 0.000 1.902 15 A HA -0.137 4.183 4.320 0.001 0.000 0.217 15 A C 2.159 179.719 177.584 -0.040 0.000 1.181 15 A CA 1.268 53.276 52.037 -0.049 0.000 0.623 15 A CB -0.643 18.315 19.000 -0.070 0.000 0.818 15 A HN 0.152 nan 8.150 nan 0.000 0.443 16 L N -2.127 119.041 121.223 -0.091 0.000 2.046 16 L HA -0.154 4.186 4.340 0.001 0.000 0.208 16 L C 2.487 179.308 176.870 -0.082 0.000 1.077 16 L CA 1.626 56.422 54.840 -0.074 0.000 0.747 16 L CB -0.582 41.420 42.059 -0.094 0.000 0.896 16 L HN 0.504 nan 8.230 nan 0.000 0.432 17 F N 0.944 120.648 119.950 -0.411 0.000 2.075 17 F HA -0.255 4.273 4.527 0.001 0.000 0.297 17 F C 2.666 178.428 175.800 -0.063 0.000 1.113 17 F CA 1.696 59.497 58.000 -0.332 0.000 1.218 17 F CB -0.334 38.323 39.000 -0.572 0.000 0.984 17 F HN 0.040 nan 8.300 nan 0.000 0.472 18 Q N -1.244 118.772 119.800 0.361 0.000 2.170 18 Q HA -0.275 4.066 4.340 0.001 0.000 0.203 18 Q C 2.086 178.198 176.000 0.188 0.000 0.976 18 Q CA 1.638 57.643 55.803 0.338 0.000 0.858 18 Q CB -0.583 28.283 28.738 0.214 0.000 0.907 18 Q HN 0.534 nan 8.270 nan 0.000 0.433 19 H N 1.381 120.437 119.070 -0.023 0.000 2.457 19 H HA -0.079 4.478 4.556 0.000 0.000 0.297 19 H C 1.494 176.712 175.328 -0.183 0.000 1.092 19 H CA 1.304 57.302 56.048 -0.082 0.000 1.309 19 H CB 0.192 29.900 29.762 -0.091 0.000 1.382 19 H HN 0.246 nan 8.280 nan 0.000 0.535 20 E N -0.901 119.063 120.200 -0.394 0.000 2.338 20 E HA -0.126 4.224 4.350 0.001 0.000 0.197 20 E C 0.503 176.545 176.600 -0.929 0.000 1.007 20 E CA 0.702 56.655 56.400 -0.746 0.000 0.849 20 E CB 0.034 29.157 29.700 -0.962 0.000 0.774 20 E HN 0.577 nan 8.360 nan 0.000 0.506 21 F N -0.465 119.385 119.950 -0.167 0.000 2.688 21 F HA 0.288 4.816 4.527 0.001 0.000 0.310 21 F C 0.833 176.584 175.800 -0.081 0.000 1.098 21 F CA -0.198 57.731 58.000 -0.118 0.000 1.228 21 F CB 0.705 39.650 39.000 -0.091 0.000 1.042 21 F HN -0.284 nan 8.300 nan 0.000 0.557 22 R N -0.101 120.393 120.500 -0.010 0.000 2.648 22 R HA 0.244 4.585 4.340 0.001 0.000 0.341 22 R C 0.998 177.260 176.300 -0.065 0.000 1.154 22 R CA -0.204 55.907 56.100 0.019 0.000 1.228 22 R CB 0.247 30.604 30.300 0.096 0.000 1.311 22 R HN 0.129 nan 8.270 nan 0.000 0.659 23 R N 0.820 121.208 120.500 -0.186 0.000 2.249 23 R HA -0.134 4.206 4.340 0.001 0.000 0.230 23 R C 1.093 177.344 176.300 -0.081 0.000 1.121 23 R CA 1.609 57.545 56.100 -0.274 0.000 0.997 23 R CB -0.008 30.137 30.300 -0.258 0.000 0.867 23 R HN 0.387 nan 8.270 nan 0.000 0.465 24 D N 0.427 120.813 120.400 -0.024 0.000 2.347 24 D HA -0.068 4.573 4.640 0.001 0.000 0.213 24 D C 0.118 176.444 176.300 0.044 0.000 0.985 24 D CA 0.458 54.464 54.000 0.009 0.000 0.879 24 D CB 0.071 40.874 40.800 0.004 0.000 0.919 24 D HN 0.244 nan 8.370 nan 0.000 0.526 25 E N 0.389 120.638 120.200 0.082 0.000 2.232 25 E HA 0.266 4.617 4.350 0.001 0.000 0.265 25 E C -0.808 175.861 176.600 0.116 0.000 1.001 25 E CA -0.871 55.580 56.400 0.086 0.000 0.870 25 E CB 0.949 30.696 29.700 0.079 0.000 1.175 25 E HN -0.038 nan 8.360 nan 0.000 0.407 26 D N 1.431 121.845 120.400 0.023 0.000 2.264 26 D HA 0.022 4.663 4.640 0.001 0.000 0.250 26 D C 0.743 176.943 176.300 -0.167 0.000 1.113 26 D CA -0.275 53.691 54.000 -0.056 0.000 0.871 26 D CB 1.457 42.227 40.800 -0.051 0.000 1.167 26 D HN 0.224 nan 8.370 nan 0.000 0.447 27 L N 3.213 124.205 121.223 -0.386 0.000 2.079 27 L HA -0.211 4.130 4.340 0.001 0.000 0.210 27 L C 1.574 178.309 176.870 -0.224 0.000 1.081 27 L CA 2.018 56.582 54.840 -0.460 0.000 0.752 27 L CB -0.314 41.398 42.059 -0.578 0.000 0.896 27 L HN 0.327 nan 8.230 nan 0.000 0.433 28 E N -0.954 119.146 120.200 -0.168 0.000 2.110 28 E HA -0.255 4.095 4.350 0.001 0.000 0.193 28 E C 2.163 178.708 176.600 -0.091 0.000 0.988 28 E CA 1.252 57.583 56.400 -0.115 0.000 0.804 28 E CB -0.283 29.363 29.700 -0.091 0.000 0.745 28 E HN 0.458 nan 8.360 nan 0.000 0.458 29 Q N 0.482 120.235 119.800 -0.079 0.000 2.172 29 Q HA 0.005 4.346 4.340 0.001 0.000 0.200 29 Q C 1.865 177.833 176.000 -0.053 0.000 0.964 29 Q CA 1.119 56.889 55.803 -0.055 0.000 0.855 29 Q CB -0.117 28.599 28.738 -0.037 0.000 0.918 29 Q HN 0.363 nan 8.270 nan 0.000 0.444 30 I N -0.121 120.414 120.570 -0.059 0.000 2.226 30 I HA -0.271 3.899 4.170 0.001 0.000 0.245 30 I C 2.213 178.294 176.117 -0.060 0.000 1.100 30 I CA 0.920 62.196 61.300 -0.041 0.000 1.374 30 I CB -0.344 37.638 38.000 -0.029 0.000 1.057 30 I HN 0.278 nan 8.210 nan 0.000 0.413 31 L N 0.670 121.841 121.223 -0.086 0.000 2.083 31 L HA -0.207 4.134 4.340 0.001 0.000 0.209 31 L C 2.562 179.362 176.870 -0.117 0.000 1.083 31 L CA 1.693 56.470 54.840 -0.104 0.000 0.752 31 L CB -0.454 41.538 42.059 -0.111 0.000 0.899 31 L HN 0.290 nan 8.230 nan 0.000 0.433 32 E N 0.256 120.401 120.200 -0.093 0.000 2.204 32 E HA -0.222 4.129 4.350 0.001 0.000 0.195 32 E C 1.918 178.472 176.600 -0.077 0.000 0.990 32 E CA 1.006 57.354 56.400 -0.086 0.000 0.821 32 E CB -0.071 29.593 29.700 -0.061 0.000 0.750 32 E HN 0.652 nan 8.360 nan 0.000 0.477 33 E N 0.181 120.344 120.200 -0.060 0.000 2.150 33 E HA -0.083 4.268 4.350 0.001 0.000 0.193 33 E C 2.183 178.753 176.600 -0.050 0.000 0.985 33 E CA 0.570 56.945 56.400 -0.040 0.000 0.814 33 E CB -0.063 29.624 29.700 -0.022 0.000 0.752 33 E HN 0.280 nan 8.360 nan 0.000 0.466 34 I N 1.170 121.689 120.570 -0.084 0.000 2.286 34 I HA -0.127 4.044 4.170 0.001 0.000 0.245 34 I C 0.991 176.979 176.117 -0.215 0.000 1.104 34 I CA 0.382 61.619 61.300 -0.104 0.000 1.397 34 I CB 0.005 37.934 38.000 -0.118 0.000 1.072 34 I HN -0.021 nan 8.210 nan 0.000 0.417 35 L N 2.751 123.781 121.223 -0.322 0.000 2.410 35 L HA 0.082 4.423 4.340 0.001 0.000 0.273 35 L C -0.458 176.328 176.870 -0.139 0.000 1.144 35 L CA -0.124 54.430 54.840 -0.475 0.000 0.863 35 L CB 0.021 41.855 42.059 -0.375 0.000 1.140 35 L HN 0.291 nan 8.230 nan 0.000 0.463 36 D N 1.103 121.538 120.400 0.057 0.000 2.758 36 D HA 0.126 4.767 4.640 0.001 0.000 0.279 36 D C 0.629 177.035 176.300 0.176 0.000 1.111 36 D CA -0.679 53.394 54.000 0.122 0.000 1.109 36 D CB 0.308 41.187 40.800 0.133 0.000 1.428 36 D HN 0.405 nan 8.370 nan 0.000 0.586 37 E N -0.322 119.944 120.200 0.109 0.000 2.331 37 E HA -0.200 4.151 4.350 0.001 0.000 0.199 37 E C 1.316 177.966 176.600 0.084 0.000 1.008 37 E CA 1.774 58.223 56.400 0.082 0.000 0.843 37 E CB -1.181 28.547 29.700 0.046 0.000 0.761 37 E HN 0.607 nan 8.360 nan 0.000 0.507 38 T N -2.471 112.144 114.554 0.102 0.000 3.118 38 T HA -0.019 4.332 4.350 0.001 0.000 0.260 38 T C 0.159 174.789 174.700 -0.116 0.000 1.139 38 T CA -0.073 62.016 62.100 -0.020 0.000 1.085 38 T CB -0.474 68.341 68.868 -0.088 0.000 0.934 38 T HN 0.054 nan 8.240 nan 0.000 0.518 39 Y N 2.888 123.185 120.300 -0.005 0.000 2.341 39 Y HA 0.482 5.033 4.550 0.001 0.000 0.337 39 Y C 0.342 176.238 175.900 -0.007 0.000 1.014 39 Y CA -2.205 55.890 58.100 -0.008 0.000 1.111 39 Y CB 1.013 39.466 38.460 -0.011 0.000 1.194 39 Y HN 0.228 nan 8.280 nan 0.000 0.462 40 D N 0.949 121.418 120.400 0.115 0.000 2.433 40 D HA 0.096 4.737 4.640 0.001 0.000 0.255 40 D C 1.067 177.412 176.300 0.074 0.000 1.226 40 D CA -0.551 53.491 54.000 0.071 0.000 1.015 40 D CB 0.752 41.573 40.800 0.035 0.000 1.091 40 D HN 0.489 nan 8.370 nan 0.000 0.527 41 K N -0.336 120.093 120.400 0.048 0.000 2.044 41 K HA -0.252 4.069 4.320 0.001 0.000 0.210 41 K C 1.881 178.504 176.600 0.039 0.000 1.049 41 K CA 1.594 57.904 56.287 0.039 0.000 0.927 41 K CB -0.058 32.458 32.500 0.028 0.000 0.713 41 K HN 0.430 nan 8.250 nan 0.000 0.443 42 K N -0.129 120.295 120.400 0.040 0.000 2.057 42 K HA -0.108 4.213 4.320 0.001 0.000 0.206 42 K C 1.982 178.609 176.600 0.045 0.000 1.050 42 K CA 1.146 57.458 56.287 0.041 0.000 0.935 42 K CB -0.154 32.369 32.500 0.038 0.000 0.715 42 K HN 0.227 nan 8.250 nan 0.000 0.439 43 A N 1.665 124.521 122.820 0.060 0.000 1.902 43 A HA -0.183 4.137 4.320 0.001 0.000 0.217 43 A C 1.917 179.530 177.584 0.048 0.000 1.181 43 A CA 1.690 53.773 52.037 0.076 0.000 0.623 43 A CB -0.346 18.750 19.000 0.160 0.000 0.818 43 A HN 0.318 nan 8.150 nan 0.000 0.443 44 K N -0.651 119.777 120.400 0.047 0.000 2.057 44 K HA -0.172 4.148 4.320 0.001 0.000 0.206 44 K C 2.153 178.748 176.600 -0.009 0.000 1.050 44 K CA 1.488 57.769 56.287 -0.010 0.000 0.935 44 K CB -0.146 32.351 32.500 -0.005 0.000 0.715 44 K HN 0.729 nan 8.250 nan 0.000 0.439 45 E N 1.243 121.453 120.200 0.016 0.000 2.077 45 E HA -0.223 4.127 4.350 0.001 0.000 0.193 45 E C 1.312 177.941 176.600 0.047 0.000 0.989 45 E CA 1.559 57.975 56.400 0.027 0.000 0.800 45 E CB 0.116 29.837 29.700 0.035 0.000 0.746 45 E HN 0.171 nan 8.360 nan 0.000 0.452 46 D N 0.340 120.770 120.400 0.051 0.000 2.097 46 D HA -0.140 4.500 4.640 0.001 0.000 0.195 46 D C 1.877 178.209 176.300 0.053 0.000 0.989 46 D CA 1.482 55.534 54.000 0.087 0.000 0.827 46 D CB -0.416 40.403 40.800 0.032 0.000 0.966 46 D HN 0.332 nan 8.370 nan 0.000 0.456 47 A N 0.948 123.735 122.820 -0.055 0.000 1.902 47 A HA -0.182 4.138 4.320 0.001 0.000 0.217 47 A C 2.202 179.777 177.584 -0.014 0.000 1.181 47 A CA 1.306 53.286 52.037 -0.095 0.000 0.623 47 A CB -0.431 18.493 19.000 -0.128 0.000 0.818 47 A HN 0.107 nan 8.150 nan 0.000 0.443 48 R N -1.009 119.484 120.500 -0.011 0.000 2.081 48 R HA -0.106 4.235 4.340 0.001 0.000 0.235 48 R C 2.530 178.838 176.300 0.014 0.000 1.131 48 R CA 1.561 57.653 56.100 -0.014 0.000 0.960 48 R CB -0.293 29.995 30.300 -0.019 0.000 0.856 48 R HN 0.607 nan 8.270 nan 0.000 0.436 49 R N -0.226 120.318 120.500 0.074 0.000 2.081 49 R HA -0.175 4.165 4.340 0.001 0.000 0.235 49 R C 1.673 178.016 176.300 0.071 0.000 1.131 49 R CA 1.496 57.651 56.100 0.092 0.000 0.960 49 R CB -0.232 30.165 30.300 0.160 0.000 0.856 49 R HN 0.189 nan 8.270 nan 0.000 0.436 50 Y N 0.812 121.056 120.300 -0.095 0.000 2.114 50 Y HA -0.211 4.339 4.550 0.001 0.000 0.284 50 Y C 2.320 177.953 175.900 -0.445 0.000 1.143 50 Y CA 1.163 59.084 58.100 -0.297 0.000 1.135 50 Y CB -0.242 38.156 38.460 -0.103 0.000 0.980 50 Y HN 0.055 nan 8.280 nan 0.000 0.499 51 I N -0.046 120.482 120.570 -0.070 0.000 2.226 51 I HA -0.306 3.864 4.170 0.001 0.000 0.245 51 I C 2.239 178.248 176.117 -0.180 0.000 1.100 51 I CA 1.605 62.826 61.300 -0.131 0.000 1.374 51 I CB -0.964 36.979 38.000 -0.096 0.000 1.057 51 I HN 0.252 nan 8.210 nan 0.000 0.413 52 R N 0.114 120.523 120.500 -0.151 0.000 2.115 52 R HA -0.073 4.268 4.340 0.001 0.000 0.230 52 R C 2.374 178.556 176.300 -0.196 0.000 1.111 52 R CA 1.224 57.239 56.100 -0.143 0.000 0.976 52 R CB -0.599 29.645 30.300 -0.093 0.000 0.870 52 R HN 0.432 nan 8.270 nan 0.000 0.445 53 G N 0.801 109.425 108.800 -0.294 0.000 2.403 53 G HA2 -0.180 3.780 3.960 0.001 0.000 0.216 53 G HA3 -0.180 3.780 3.960 0.001 0.000 0.216 53 G C 1.415 176.069 174.900 -0.409 0.000 1.154 53 G CA 0.379 45.266 45.100 -0.355 0.000 0.784 53 G HN 0.140 nan 8.290 nan 0.000 0.538 54 I N 0.250 120.497 120.570 -0.538 0.000 2.252 54 I HA -0.087 4.083 4.170 0.001 0.000 0.245 54 I C 2.664 178.699 176.117 -0.136 0.000 1.102 54 I CA 1.246 62.374 61.300 -0.286 0.000 1.385 54 I CB -0.127 37.716 38.000 -0.261 0.000 1.064 54 I HN 0.127 nan 8.210 nan 0.000 0.414 55 K N 1.139 121.450 120.400 -0.148 0.000 2.057 55 K HA -0.278 4.042 4.320 0.001 0.000 0.207 55 K C 2.076 178.630 176.600 -0.077 0.000 1.049 55 K CA 1.979 58.209 56.287 -0.096 0.000 0.931 55 K CB -0.021 32.414 32.500 -0.109 0.000 0.714 55 K HN 0.173 nan 8.250 nan 0.000 0.440 56 E N 0.585 120.723 120.200 -0.104 0.000 2.110 56 E HA -0.141 4.209 4.350 0.001 0.000 0.193 56 E C 0.853 177.414 176.600 -0.066 0.000 0.988 56 E CA 1.448 57.794 56.400 -0.089 0.000 0.804 56 E CB 0.096 29.723 29.700 -0.122 0.000 0.745 56 E HN 0.304 nan 8.360 nan 0.000 0.458 57 N N 0.140 118.800 118.700 -0.068 0.000 2.214 57 N HA 0.012 4.753 4.740 0.001 0.000 0.214 57 N C 1.000 176.545 175.510 0.059 0.000 1.132 57 N CA -0.039 53.015 53.050 0.007 0.000 0.856 57 N CB 0.444 38.940 38.487 0.015 0.000 1.020 57 N HN 0.172 nan 8.380 nan 0.000 0.509 58 L N 1.181 122.420 121.223 0.027 0.000 2.013 58 L HA -0.145 4.196 4.340 0.001 0.000 0.212 58 L C 2.096 178.997 176.870 0.051 0.000 1.073 58 L CA 1.738 56.603 54.840 0.041 0.000 0.753 58 L CB -0.695 41.377 42.059 0.020 0.000 0.890 58 L HN 0.007 nan 8.230 nan 0.000 0.432 59 S N -0.843 114.882 115.700 0.041 0.000 2.353 59 S HA -0.238 4.233 4.470 0.001 0.000 0.222 59 S C 1.937 176.570 174.600 0.055 0.000 1.035 59 S CA 1.751 59.975 58.200 0.041 0.000 1.025 59 S CB -0.478 62.741 63.200 0.032 0.000 0.902 59 S HN 0.525 nan 8.310 nan 0.000 0.440 60 M N 1.287 120.929 119.600 0.069 0.000 2.117 60 M HA -0.067 4.413 4.480 0.001 0.000 0.262 60 M C 1.899 178.250 176.300 0.084 0.000 1.065 60 M CA 1.632 56.982 55.300 0.083 0.000 1.114 60 M CB -0.816 31.853 32.600 0.115 0.000 1.361 60 M HN 0.297 nan 8.290 nan 0.000 0.408 61 I N 0.379 121.012 120.570 0.105 0.000 2.202 61 I HA -0.311 3.860 4.170 0.001 0.000 0.242 61 I C 1.878 178.041 176.117 0.076 0.000 1.091 61 I CA 1.378 62.739 61.300 0.101 0.000 1.368 61 I CB -0.633 37.452 38.000 0.142 0.000 1.058 61 I HN 0.221 nan 8.210 nan 0.000 0.410 62 D N 0.865 121.309 120.400 0.074 0.000 2.117 62 D HA -0.183 4.457 4.640 0.001 0.000 0.197 62 D C 1.775 178.117 176.300 0.069 0.000 0.987 62 D CA 1.268 55.310 54.000 0.070 0.000 0.829 62 D CB -0.348 40.487 40.800 0.058 0.000 0.961 62 D HN 0.256 nan 8.370 nan 0.000 0.460 63 D N 0.136 120.572 120.400 0.060 0.000 2.117 63 D HA -0.109 4.532 4.640 0.001 0.000 0.197 63 D C 2.174 178.512 176.300 0.063 0.000 0.987 63 D CA 0.226 54.260 54.000 0.055 0.000 0.829 63 D CB -0.370 40.458 40.800 0.047 0.000 0.961 63 D HN 0.198 nan 8.370 nan 0.000 0.460 64 L N 0.423 121.679 121.223 0.054 0.000 1.994 64 L HA -0.159 4.182 4.340 0.001 0.000 0.208 64 L C 2.215 179.173 176.870 0.148 0.000 1.071 64 L CA 1.190 56.058 54.840 0.047 0.000 0.745 64 L CB -0.180 41.842 42.059 -0.063 0.000 0.892 64 L HN -0.012 nan 8.230 nan 0.000 0.431 65 I N -0.558 120.083 120.570 0.117 0.000 2.264 65 I HA -0.298 3.873 4.170 0.001 0.000 0.248 65 I C 2.451 178.703 176.117 0.225 0.000 1.111 65 I CA 1.307 62.704 61.300 0.162 0.000 1.382 65 I CB -0.368 37.694 38.000 0.103 0.000 1.060 65 I HN 0.221 nan 8.210 nan 0.000 0.418 66 S N 0.437 116.229 115.700 0.152 0.000 2.469 66 S HA -0.097 4.373 4.470 0.001 0.000 0.238 66 S C 1.805 176.462 174.600 0.096 0.000 0.998 66 S CA 0.902 59.178 58.200 0.126 0.000 0.957 66 S CB -0.288 62.963 63.200 0.085 0.000 0.764 66 S HN 0.404 nan 8.310 nan 0.000 0.514 67 R N -0.247 120.296 120.500 0.071 0.000 2.323 67 R HA 0.040 4.381 4.340 0.001 0.000 0.198 67 R C 0.298 176.397 176.300 -0.335 0.000 0.988 67 R CA 0.703 56.725 56.100 -0.131 0.000 1.041 67 R CB -0.101 30.074 30.300 -0.209 0.000 0.926 67 R HN 0.509 nan 8.270 nan 0.000 0.476 68 Y N -0.372 119.958 120.300 0.049 0.000 2.557 68 Y HA 0.321 4.872 4.550 0.001 0.000 0.247 68 Y C 0.315 176.264 175.900 0.081 0.000 1.164 68 Y CA -0.239 57.889 58.100 0.048 0.000 1.218 68 Y CB 0.726 39.196 38.460 0.016 0.000 1.210 68 Y HN -0.163 nan 8.280 nan 0.000 0.529 69 L N -0.082 121.265 121.223 0.207 0.000 2.342 69 L HA 0.461 4.801 4.340 0.001 0.000 0.271 69 L C 0.206 177.175 176.870 0.165 0.000 1.008 69 L CA -0.266 54.714 54.840 0.232 0.000 0.818 69 L CB 2.530 44.742 42.059 0.255 0.000 1.296 69 L HN 0.115 nan 8.230 nan 0.000 0.427 70 E N 1.020 121.331 120.200 0.184 0.000 3.387 70 E HA 0.034 4.385 4.350 0.001 0.000 0.200 70 E C 1.019 177.673 176.600 0.091 0.000 1.248 70 E CA -0.278 56.191 56.400 0.115 0.000 1.240 70 E CB 0.387 30.147 29.700 0.099 0.000 2.409 70 E HN 0.513 nan 8.360 nan 0.000 0.533 71 K N 0.704 121.163 120.400 0.099 0.000 1.991 71 K HA -0.117 4.203 4.320 0.001 0.000 0.212 71 K C -0.068 176.449 176.600 -0.138 0.000 1.049 71 K CA 1.226 57.491 56.287 -0.037 0.000 0.932 71 K CB -0.054 32.438 32.500 -0.013 0.000 0.717 71 K HN -0.001 nan 8.250 nan 0.000 0.441 72 W N 2.955 124.282 121.300 0.044 0.000 2.360 72 W HA 0.175 4.835 4.660 0.001 0.000 0.344 72 W C 0.103 176.666 176.519 0.073 0.000 1.025 72 W CA -0.706 56.654 57.345 0.025 0.000 1.480 72 W CB 0.538 29.968 29.460 -0.050 0.000 1.350 72 W HN 0.098 nan 8.180 nan 0.000 0.382 73 S N 2.082 117.889 115.700 0.180 0.000 2.600 73 S HA 0.032 4.502 4.470 0.001 0.000 0.265 73 S C 0.991 175.708 174.600 0.195 0.000 1.325 73 S CA -0.659 57.633 58.200 0.153 0.000 1.002 73 S CB 1.009 64.252 63.200 0.073 0.000 0.921 73 S HN 0.526 nan 8.310 nan 0.000 0.554 74 L N 1.502 122.821 121.223 0.160 0.000 2.042 74 L HA -0.078 4.262 4.340 0.001 0.000 0.210 74 L C 1.781 178.726 176.870 0.125 0.000 1.076 74 L CA 1.951 56.883 54.840 0.154 0.000 0.749 74 L CB -1.277 40.853 42.059 0.118 0.000 0.893 74 L HN 0.762 nan 8.230 nan 0.000 0.432 75 N N -1.086 117.667 118.700 0.089 0.000 2.494 75 N HA -0.032 4.708 4.740 0.001 0.000 0.182 75 N C 1.500 177.058 175.510 0.079 0.000 1.076 75 N CA 0.378 53.463 53.050 0.058 0.000 0.908 75 N CB -0.024 38.477 38.487 0.024 0.000 0.967 75 N HN 0.211 nan 8.380 nan 0.000 0.449 76 R N -0.017 120.560 120.500 0.129 0.000 2.210 76 R HA 0.203 4.543 4.340 0.001 0.000 0.203 76 R C 0.472 176.972 176.300 0.333 0.000 1.010 76 R CA -0.020 56.185 56.100 0.176 0.000 1.008 76 R CB -0.383 29.981 30.300 0.107 0.000 0.923 76 R HN 0.239 nan 8.270 nan 0.000 0.469 77 L N 1.454 122.853 121.223 0.293 0.000 2.476 77 L HA 0.024 4.364 4.340 0.001 0.000 0.264 77 L C 1.099 178.044 176.870 0.124 0.000 1.224 77 L CA -0.139 54.815 54.840 0.190 0.000 0.821 77 L CB 0.167 42.319 42.059 0.155 0.000 1.101 77 L HN 0.093 nan 8.230 nan 0.000 0.488 78 S N -0.024 115.714 115.700 0.063 0.000 2.584 78 S HA 0.030 4.500 4.470 0.001 0.000 0.270 78 S C 0.927 175.586 174.600 0.098 0.000 1.346 78 S CA -0.405 57.846 58.200 0.085 0.000 1.018 78 S CB 1.377 64.627 63.200 0.084 0.000 0.899 78 S HN 0.493 nan 8.310 nan 0.000 0.542 79 V N 2.628 122.581 119.914 0.065 0.000 2.469 79 V HA -0.123 3.998 4.120 0.001 0.000 0.251 79 V C 1.965 178.161 176.094 0.169 0.000 1.064 79 V CA 2.193 64.484 62.300 -0.014 0.000 1.066 79 V CB -0.672 31.007 31.823 -0.240 0.000 0.667 79 V HN 0.795 nan 8.190 nan 0.000 0.461 80 V N 0.345 120.457 119.914 0.330 0.000 2.270 80 V HA -0.171 3.950 4.120 0.001 0.000 0.245 80 V C 2.384 178.734 176.094 0.426 0.000 1.043 80 V CA 2.409 65.052 62.300 0.571 0.000 1.014 80 V CB -0.773 31.343 31.823 0.488 0.000 0.645 80 V HN 0.556 nan 8.190 nan 0.000 0.447 81 D N -0.297 120.262 120.400 0.264 0.000 2.144 81 D HA -0.167 4.473 4.640 0.001 0.000 0.199 81 D C 2.234 178.674 176.300 0.232 0.000 0.984 81 D CA 1.327 55.466 54.000 0.231 0.000 0.834 81 D CB -0.297 40.619 40.800 0.194 0.000 0.955 81 D HN 0.357 nan 8.370 nan 0.000 0.465 82 R N 0.845 121.465 120.500 0.201 0.000 2.073 82 R HA -0.112 4.229 4.340 0.001 0.000 0.234 82 R C 1.519 177.928 176.300 0.181 0.000 1.134 82 R CA 1.661 57.861 56.100 0.167 0.000 0.952 82 R CB -0.102 30.263 30.300 0.109 0.000 0.850 82 R HN 0.124 nan 8.270 nan 0.000 0.433 83 N N -0.652 118.186 118.700 0.231 0.000 2.409 83 N HA -0.054 4.687 4.740 0.001 0.000 0.179 83 N C 1.485 177.219 175.510 0.374 0.000 1.032 83 N CA 0.711 53.913 53.050 0.254 0.000 0.898 83 N CB 0.301 38.877 38.487 0.148 0.000 0.971 83 N HN -0.014 nan 8.380 nan 0.000 0.441 84 V N 0.937 121.097 119.914 0.411 0.000 2.453 84 V HA -0.120 4.000 4.120 0.001 0.000 0.247 84 V C 2.029 178.240 176.094 0.196 0.000 1.048 84 V CA 1.237 63.714 62.300 0.295 0.000 1.049 84 V CB -0.384 31.541 31.823 0.170 0.000 0.672 84 V HN 0.317 nan 8.190 nan 0.000 0.457 85 L N -0.649 120.674 121.223 0.167 0.000 2.056 85 L HA -0.170 4.171 4.340 0.001 0.000 0.207 85 L C 2.766 179.707 176.870 0.119 0.000 1.078 85 L CA 1.621 56.526 54.840 0.107 0.000 0.749 85 L CB -0.537 41.580 42.059 0.097 0.000 0.901 85 L HN 0.237 nan 8.230 nan 0.000 0.433 86 R N -0.146 120.444 120.500 0.149 0.000 2.073 86 R HA -0.167 4.173 4.340 0.001 0.000 0.234 86 R C 2.317 178.735 176.300 0.197 0.000 1.134 86 R CA 1.306 57.497 56.100 0.151 0.000 0.952 86 R CB -0.459 29.921 30.300 0.133 0.000 0.850 86 R HN 0.274 nan 8.270 nan 0.000 0.433 87 L N 0.265 121.625 121.223 0.229 0.000 2.046 87 L HA -0.168 4.173 4.340 0.001 0.000 0.208 87 L C 2.357 179.402 176.870 0.291 0.000 1.077 87 L CA 1.479 56.494 54.840 0.291 0.000 0.747 87 L CB -0.325 41.932 42.059 0.330 0.000 0.896 87 L HN 0.262 nan 8.230 nan 0.000 0.432 88 A N -1.141 121.799 122.820 0.201 0.000 1.898 88 A HA -0.183 4.138 4.320 0.001 0.000 0.216 88 A C 2.208 179.841 177.584 0.081 0.000 1.181 88 A CA 2.116 54.232 52.037 0.132 0.000 0.620 88 A CB -0.924 18.120 19.000 0.073 0.000 0.819 88 A HN 0.461 nan 8.150 nan 0.000 0.442 89 T N -1.369 113.232 114.554 0.078 0.000 2.746 89 T HA -0.171 4.180 4.350 0.001 0.000 0.267 89 T C 1.782 176.510 174.700 0.047 0.000 1.039 89 T CA 1.674 63.789 62.100 0.024 0.000 1.142 89 T CB -0.452 68.430 68.868 0.023 0.000 0.866 89 T HN 0.607 nan 8.240 nan 0.000 0.444 90 Y N 1.899 122.245 120.300 0.076 0.000 2.128 90 Y HA -0.168 4.383 4.550 0.000 0.000 0.284 90 Y C 2.483 178.427 175.900 0.073 0.000 1.154 90 Y CA 1.897 60.092 58.100 0.158 0.000 1.149 90 Y CB -0.349 38.167 38.460 0.093 0.000 0.976 90 Y HN 0.256 nan 8.280 nan 0.000 0.505 91 E N -0.094 120.023 120.200 -0.138 0.000 2.077 91 E HA -0.248 4.102 4.350 0.001 0.000 0.193 91 E C 2.194 178.657 176.600 -0.228 0.000 0.989 91 E CA 1.298 57.556 56.400 -0.237 0.000 0.800 91 E CB -0.378 29.368 29.700 0.076 0.000 0.746 91 E HN 0.545 nan 8.360 nan 0.000 0.452 92 L N 0.483 121.617 121.223 -0.149 0.000 2.042 92 L HA -0.187 4.154 4.340 0.001 0.000 0.210 92 L C 2.172 178.894 176.870 -0.247 0.000 1.076 92 L CA 1.449 56.203 54.840 -0.145 0.000 0.749 92 L CB -0.105 41.894 42.059 -0.101 0.000 0.893 92 L HN 0.214 nan 8.230 nan 0.000 0.432 93 L N -2.391 118.597 121.223 -0.392 0.000 2.162 93 L HA -0.065 4.275 4.340 0.001 0.000 0.205 93 L C 1.629 177.972 176.870 -0.879 0.000 1.086 93 L CA 0.802 55.236 54.840 -0.676 0.000 0.778 93 L CB -0.235 41.243 42.059 -0.969 0.000 0.928 93 L HN 0.181 nan 8.230 nan 0.000 0.446 94 F N -1.690 117.982 119.950 -0.463 0.000 2.724 94 F HA 0.172 4.699 4.527 0.000 0.000 0.306 94 F C 0.794 176.355 175.800 -0.398 0.000 1.100 94 F CA -0.291 57.429 58.000 -0.467 0.000 1.255 94 F CB 0.386 39.010 39.000 -0.627 0.000 1.072 94 F HN -0.172 nan 8.300 nan 0.000 0.589 95 E N 2.306 122.342 120.200 -0.272 0.000 2.028 95 E HA 0.094 4.445 4.350 0.001 0.000 0.266 95 E C 0.970 177.530 176.600 -0.067 0.000 0.962 95 E CA -0.103 56.219 56.400 -0.131 0.000 0.784 95 E CB 0.882 30.511 29.700 -0.117 0.000 1.114 95 E HN 0.495 nan 8.360 nan 0.000 0.414 96 K N 1.850 122.228 120.400 -0.036 0.000 2.103 96 K HA -0.193 4.128 4.320 0.001 0.000 0.207 96 K C 0.618 177.211 176.600 -0.013 0.000 1.048 96 K CA 1.719 57.987 56.287 -0.032 0.000 0.930 96 K CB 0.036 32.524 32.500 -0.020 0.000 0.716 96 K HN 0.116 nan 8.250 nan 0.000 0.444 97 D N 0.903 121.311 120.400 0.013 0.000 2.349 97 D HA -0.010 4.631 4.640 0.001 0.000 0.224 97 D C 0.376 176.692 176.300 0.027 0.000 1.029 97 D CA 0.161 54.174 54.000 0.022 0.000 0.879 97 D CB -0.026 40.795 40.800 0.036 0.000 0.906 97 D HN 0.156 nan 8.370 nan 0.000 0.528 98 I N 1.579 122.166 120.570 0.028 0.000 2.315 98 I HA 0.297 4.467 4.170 0.001 0.000 0.291 98 I C -2.335 173.794 176.117 0.019 0.000 1.006 98 I CA -2.795 58.527 61.300 0.036 0.000 1.265 98 I CB 0.849 38.887 38.000 0.063 0.000 1.387 98 I HN -0.312 nan 8.210 nan 0.000 0.475 99 P HA 0.167 nan 4.420 nan 0.000 0.269 99 P C 1.265 178.574 177.300 0.015 0.000 1.209 99 P CA -0.330 62.780 63.100 0.017 0.000 0.776 99 P CB 0.996 32.707 31.700 0.018 0.000 0.876 100 I N 1.967 122.546 120.570 0.014 0.000 2.118 100 I HA -0.244 3.926 4.170 0.001 0.000 0.241 100 I C 2.073 178.192 176.117 0.003 0.000 1.070 100 I CA 1.866 63.171 61.300 0.008 0.000 1.327 100 I CB -1.228 36.781 38.000 0.014 0.000 1.034 100 I HN 0.607 nan 8.210 nan 0.000 0.405 101 E N 0.946 121.148 120.200 0.004 0.000 2.130 101 E HA -0.204 4.146 4.350 0.001 0.000 0.196 101 E C 2.293 178.894 176.600 0.002 0.000 0.998 101 E CA 1.721 58.120 56.400 -0.001 0.000 0.806 101 E CB 0.178 29.878 29.700 -0.001 0.000 0.738 101 E HN 0.301 nan 8.360 nan 0.000 0.459 102 V N 0.519 120.438 119.914 0.010 0.000 2.307 102 V HA -0.224 3.897 4.120 0.001 0.000 0.245 102 V C 2.423 178.531 176.094 0.023 0.000 1.045 102 V CA 2.104 64.414 62.300 0.016 0.000 1.024 102 V CB -0.782 31.056 31.823 0.025 0.000 0.651 102 V HN 0.346 nan 8.190 nan 0.000 0.449 103 T N 0.451 115.022 114.554 0.029 0.000 2.652 103 T HA -0.166 4.184 4.350 0.001 0.000 0.267 103 T C 1.829 176.543 174.700 0.023 0.000 1.039 103 T CA 1.974 64.098 62.100 0.040 0.000 1.153 103 T CB -0.286 68.600 68.868 0.030 0.000 0.863 103 T HN 0.311 nan 8.240 nan 0.000 0.428 104 I N 1.086 121.657 120.570 0.002 0.000 2.142 104 I HA -0.180 3.990 4.170 0.001 0.000 0.240 104 I C 2.372 178.480 176.117 -0.015 0.000 1.078 104 I CA 1.330 62.621 61.300 -0.014 0.000 1.343 104 I CB -0.443 37.541 38.000 -0.028 0.000 1.046 104 I HN 0.152 nan 8.210 nan 0.000 0.405 105 D N 0.883 121.276 120.400 -0.012 0.000 2.104 105 D HA -0.188 4.452 4.640 0.001 0.000 0.194 105 D C 2.101 178.390 176.300 -0.019 0.000 0.994 105 D CA 1.340 55.330 54.000 -0.017 0.000 0.830 105 D CB -0.237 40.555 40.800 -0.014 0.000 0.959 105 D HN 0.424 nan 8.370 nan 0.000 0.452 106 E N 0.170 120.366 120.200 -0.007 0.000 2.274 106 E HA 0.007 4.357 4.350 0.001 0.000 0.194 106 E C 1.978 178.569 176.600 -0.014 0.000 0.996 106 E CA 0.617 57.012 56.400 -0.009 0.000 0.840 106 E CB 0.080 29.787 29.700 0.011 0.000 0.772 106 E HN 0.190 nan 8.360 nan 0.000 0.491 107 A N 1.296 124.116 122.820 0.001 0.000 1.897 107 A HA -0.107 4.213 4.320 0.001 0.000 0.215 107 A C 2.145 179.710 177.584 -0.031 0.000 1.181 107 A CA 0.734 52.772 52.037 0.002 0.000 0.620 107 A CB -0.435 18.579 19.000 0.024 0.000 0.821 107 A HN 0.105 nan 8.150 nan 0.000 0.443 108 I N -0.185 120.365 120.570 -0.033 0.000 2.264 108 I HA -0.283 3.888 4.170 0.001 0.000 0.248 108 I C 2.432 178.511 176.117 -0.063 0.000 1.111 108 I CA 1.572 62.848 61.300 -0.040 0.000 1.382 108 I CB -0.423 37.555 38.000 -0.037 0.000 1.060 108 I HN 0.436 nan 8.210 nan 0.000 0.418 109 E N 0.875 121.031 120.200 -0.073 0.000 2.085 109 E HA -0.225 4.126 4.350 0.001 0.000 0.194 109 E C 2.271 178.768 176.600 -0.172 0.000 0.994 109 E CA 1.364 57.701 56.400 -0.106 0.000 0.801 109 E CB -0.094 29.550 29.700 -0.094 0.000 0.743 109 E HN 0.512 nan 8.360 nan 0.000 0.453 110 I N 0.901 121.363 120.570 -0.181 0.000 2.252 110 I HA -0.248 3.922 4.170 0.001 0.000 0.245 110 I C 2.563 178.528 176.117 -0.252 0.000 1.102 110 I CA 0.836 61.956 61.300 -0.299 0.000 1.385 110 I CB -0.350 37.445 38.000 -0.342 0.000 1.064 110 I HN 0.088 nan 8.210 nan 0.000 0.414 111 A N 1.030 123.773 122.820 -0.128 0.000 1.908 111 A HA -0.237 4.084 4.320 0.001 0.000 0.218 111 A C 2.318 179.878 177.584 -0.041 0.000 1.181 111 A CA 1.767 53.783 52.037 -0.033 0.000 0.627 111 A CB -0.450 18.559 19.000 0.014 0.000 0.818 111 A HN 0.344 nan 8.150 nan 0.000 0.445 112 K N -1.018 119.331 120.400 -0.084 0.000 2.103 112 K HA -0.081 4.239 4.320 0.001 0.000 0.204 112 K C 2.334 178.849 176.600 -0.142 0.000 1.052 112 K CA 1.059 57.297 56.287 -0.082 0.000 0.945 112 K CB -0.159 32.294 32.500 -0.078 0.000 0.722 112 K HN 0.460 nan 8.250 nan 0.000 0.443 113 R N 0.328 120.660 120.500 -0.279 0.000 2.096 113 R HA -0.184 4.156 4.340 0.001 0.000 0.240 113 R C 1.038 177.051 176.300 -0.479 0.000 1.139 113 R CA 1.812 57.613 56.100 -0.499 0.000 0.952 113 R CB -0.056 29.724 30.300 -0.867 0.000 0.854 113 R HN 0.315 nan 8.270 nan 0.000 0.436 114 Y N -1.680 118.593 120.300 -0.045 0.000 2.481 114 Y HA 0.365 4.915 4.550 0.001 0.000 0.247 114 Y C 1.029 176.956 175.900 0.046 0.000 1.151 114 Y CA -0.454 57.654 58.100 0.013 0.000 1.238 114 Y CB 1.394 39.887 38.460 0.054 0.000 1.179 114 Y HN 0.184 nan 8.280 nan 0.000 0.524 115 G N -0.016 108.854 108.800 0.116 0.000 3.291 115 G HA2 0.478 4.438 3.960 0.001 0.000 0.173 115 G HA3 0.478 4.438 3.960 0.001 0.000 0.173 115 G C -0.400 174.518 174.900 0.031 0.000 1.099 115 G CA 0.036 45.186 45.100 0.083 0.000 0.794 115 G HN 0.012 nan 8.290 nan 0.000 0.651 116 T N -2.679 111.883 114.554 0.013 0.000 2.773 116 T HA 0.499 4.849 4.350 0.001 0.000 0.278 116 T C 0.827 175.524 174.700 -0.005 0.000 1.011 116 T CA 0.163 62.263 62.100 0.000 0.000 1.014 116 T CB 2.128 70.995 68.868 -0.002 0.000 1.293 116 T HN 0.375 nan 8.240 nan 0.000 0.554 117 E N 0.301 120.497 120.200 -0.006 0.000 2.150 117 E HA -0.085 4.266 4.350 0.001 0.000 0.193 117 E C 1.748 178.352 176.600 0.006 0.000 0.985 117 E CA 1.666 58.063 56.400 -0.004 0.000 0.814 117 E CB -0.502 29.195 29.700 -0.005 0.000 0.752 117 E HN 0.653 nan 8.360 nan 0.000 0.466 118 N N -0.841 117.862 118.700 0.004 0.000 2.171 118 N HA -0.097 4.644 4.740 0.001 0.000 0.184 118 N C 1.712 177.239 175.510 0.027 0.000 1.021 118 N CA 0.927 53.983 53.050 0.010 0.000 0.854 118 N CB -0.081 38.398 38.487 -0.014 0.000 0.994 118 N HN 0.047 nan 8.380 nan 0.000 0.426 119 S N -0.035 115.669 115.700 0.006 0.000 2.359 119 S HA -0.094 4.376 4.470 0.001 0.000 0.224 119 S C 1.957 176.620 174.600 0.105 0.000 1.035 119 S CA 1.362 59.581 58.200 0.033 0.000 1.018 119 S CB -0.529 62.677 63.200 0.011 0.000 0.876 119 S HN 0.530 nan 8.310 nan 0.000 0.448 120 G N 1.295 110.124 108.800 0.048 0.000 2.421 120 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 120 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 120 G C 1.430 176.345 174.900 0.026 0.000 1.171 120 G CA 0.710 45.825 45.100 0.026 0.000 0.775 120 G HN 0.469 nan 8.290 nan 0.000 0.543 121 K N -0.537 119.884 120.400 0.036 0.000 2.097 121 K HA -0.045 4.276 4.320 0.001 0.000 0.206 121 K C 2.149 178.771 176.600 0.037 0.000 1.049 121 K CA 1.029 57.333 56.287 0.027 0.000 0.933 121 K CB -0.298 32.222 32.500 0.034 0.000 0.717 121 K HN 0.338 nan 8.250 nan 0.000 0.442 122 F N 1.802 121.721 119.950 -0.052 0.000 2.046 122 F HA -0.237 4.290 4.527 0.000 0.000 0.297 122 F C 1.972 177.746 175.800 -0.043 0.000 1.123 122 F CA 1.285 59.248 58.000 -0.061 0.000 1.199 122 F CB -0.535 38.393 39.000 -0.120 0.000 0.972 122 F HN -0.297 nan 8.300 nan 0.000 0.474 123 V N 1.086 120.888 119.914 -0.186 0.000 2.407 123 V HA -0.321 3.799 4.120 0.001 0.000 0.248 123 V C 2.380 178.341 176.094 -0.221 0.000 1.055 123 V CA 2.078 64.230 62.300 -0.247 0.000 1.049 123 V CB -1.028 30.780 31.823 -0.025 0.000 0.662 123 V HN 0.467 nan 8.190 nan 0.000 0.455 124 N N 1.121 119.739 118.700 -0.137 0.000 2.104 124 N HA -0.136 4.605 4.740 0.001 0.000 0.190 124 N C 1.911 177.336 175.510 -0.142 0.000 1.024 124 N CA 1.953 54.939 53.050 -0.107 0.000 0.853 124 N CB -0.610 37.840 38.487 -0.062 0.000 1.008 124 N HN 0.434 nan 8.380 nan 0.000 0.424 125 G N 1.329 110.024 108.800 -0.175 0.000 2.421 125 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 125 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 125 G C 1.574 176.350 174.900 -0.207 0.000 1.171 125 G CA 0.753 45.755 45.100 -0.163 0.000 0.775 125 G HN 0.284 nan 8.290 nan 0.000 0.543 126 I N 0.883 121.247 120.570 -0.344 0.000 2.179 126 I HA -0.079 4.092 4.170 0.001 0.000 0.242 126 I C 2.862 178.794 176.117 -0.308 0.000 1.088 126 I CA 0.857 61.961 61.300 -0.326 0.000 1.357 126 I CB -1.212 36.538 38.000 -0.417 0.000 1.051 126 I HN 0.160 nan 8.210 nan 0.000 0.409 127 L N 0.230 121.305 121.223 -0.246 0.000 2.083 127 L HA -0.222 4.119 4.340 0.001 0.000 0.209 127 L C 2.270 179.038 176.870 -0.171 0.000 1.083 127 L CA 1.226 55.948 54.840 -0.196 0.000 0.752 127 L CB -0.644 41.339 42.059 -0.127 0.000 0.899 127 L HN 0.198 nan 8.230 nan 0.000 0.433 128 D N 0.052 120.369 120.400 -0.139 0.000 2.104 128 D HA -0.168 4.473 4.640 0.001 0.000 0.194 128 D C 2.372 178.612 176.300 -0.100 0.000 0.994 128 D CA 1.188 55.130 54.000 -0.096 0.000 0.830 128 D CB -0.045 40.712 40.800 -0.072 0.000 0.959 128 D HN 0.191 nan 8.370 nan 0.000 0.452 129 R N -0.047 120.373 120.500 -0.132 0.000 2.075 129 R HA 0.012 4.353 4.340 0.001 0.000 0.232 129 R C 2.574 178.736 176.300 -0.230 0.000 1.126 129 R CA 0.570 56.614 56.100 -0.093 0.000 0.963 129 R CB -0.240 30.069 30.300 0.014 0.000 0.858 129 R HN 0.240 nan 8.270 nan 0.000 0.435 130 I N 0.501 120.749 120.570 -0.538 0.000 2.226 130 I HA -0.284 3.887 4.170 0.001 0.000 0.245 130 I C 2.576 178.643 176.117 -0.084 0.000 1.100 130 I CA 1.295 62.291 61.300 -0.506 0.000 1.374 130 I CB -0.371 37.319 38.000 -0.516 0.000 1.057 130 I HN 0.209 nan 8.210 nan 0.000 0.413 131 A N 1.717 124.482 122.820 -0.091 0.000 1.877 131 A HA -0.245 4.075 4.320 0.001 0.000 0.216 131 A C 2.281 179.874 177.584 0.016 0.000 1.186 131 A CA 2.028 54.054 52.037 -0.019 0.000 0.620 131 A CB -0.630 18.348 19.000 -0.036 0.000 0.822 131 A HN 0.551 nan 8.150 nan 0.000 0.443 132 K N -0.305 120.092 120.400 -0.005 0.000 2.442 132 K HA -0.092 4.229 4.320 0.001 0.000 0.198 132 K C 0.934 177.535 176.600 0.002 0.000 1.044 132 K CA 1.653 57.933 56.287 -0.012 0.000 0.948 132 K CB -0.124 32.364 32.500 -0.020 0.000 0.762 132 K HN 0.615 nan 8.250 nan 0.000 0.472 133 E N -0.567 119.660 120.200 0.045 0.000 2.465 133 E HA 0.047 4.398 4.350 0.001 0.000 0.209 133 E C 0.431 176.883 176.600 -0.247 0.000 0.951 133 E CA 0.172 56.548 56.400 -0.040 0.000 0.997 133 E CB 0.451 30.184 29.700 0.055 0.000 1.025 133 E HN 0.508 nan 8.360 nan 0.000 0.500 134 H N -0.249 118.847 119.070 0.043 0.000 3.360 134 H HA 0.338 4.894 4.556 0.000 0.000 0.262 134 H C 0.112 175.439 175.328 -0.002 0.000 1.149 134 H CA 0.064 56.123 56.048 0.017 0.000 1.181 134 H CB 0.929 30.685 29.762 -0.011 0.000 1.564 134 H HN 0.019 nan 8.280 nan 0.000 0.565 135 A N 2.393 125.288 122.820 0.124 0.000 2.546 135 A HA 0.209 4.529 4.320 0.001 0.000 0.243 135 A C -2.122 175.514 177.584 0.086 0.000 1.063 135 A CA -0.832 51.266 52.037 0.103 0.000 0.757 135 A CB -0.150 18.944 19.000 0.156 0.000 0.991 135 A HN 0.067 nan 8.150 nan 0.000 0.503 136 P HA 0.063 nan 4.420 nan 0.000 0.268 136 P C 0.722 177.741 177.300 -0.469 0.000 1.205 136 P CA -0.281 62.695 63.100 -0.206 0.000 0.771 136 P CB 0.674 32.258 31.700 -0.193 0.000 0.858 137 K N 2.254 122.147 120.400 -0.845 0.000 2.160 137 K HA -0.233 4.087 4.320 0.001 0.000 0.206 137 K C 0.834 176.933 176.600 -0.836 0.000 1.047 137 K CA 1.794 57.076 56.287 -1.675 0.000 0.930 137 K CB -0.510 31.362 32.500 -1.047 0.000 0.720 137 K HN 0.298 nan 8.250 nan 0.000 0.450 138 E N 1.368 121.318 120.200 -0.416 0.000 2.333 138 E HA -0.096 4.254 4.350 0.001 0.000 0.198 138 E C 1.302 177.827 176.600 -0.124 0.000 1.007 138 E CA 1.127 57.401 56.400 -0.210 0.000 0.845 138 E CB 0.012 29.626 29.700 -0.143 0.000 0.766 138 E HN 0.413 nan 8.360 nan 0.000 0.507 139 K N -0.454 119.875 120.400 -0.119 0.000 2.367 139 K HA 0.164 4.485 4.320 0.001 0.000 0.194 139 K C 1.217 177.910 176.600 0.155 0.000 1.027 139 K CA -0.172 56.121 56.287 0.010 0.000 1.075 139 K CB 0.122 32.627 32.500 0.009 0.000 0.845 139 K HN 0.160 nan 8.250 nan 0.000 0.529 140 F N 1.498 121.431 119.950 -0.028 0.000 2.184 140 F HA -0.212 4.316 4.527 0.001 0.000 0.301 140 F C 0.985 176.773 175.800 -0.020 0.000 1.076 140 F CA 0.469 58.454 58.000 -0.025 0.000 1.295 140 F CB 0.245 39.231 39.000 -0.024 0.000 1.026 140 F HN 0.066 nan 8.300 nan 0.000 0.494 141 E N 0.934 121.238 120.200 0.173 0.000 2.642 141 E HA 0.450 4.800 4.350 0.001 0.000 0.284 141 E C -1.227 175.404 176.600 0.052 0.000 1.039 141 E CA -0.003 56.450 56.400 0.089 0.000 0.777 141 E CB 0.295 30.042 29.700 0.078 0.000 1.473 141 E HN 0.111 nan 8.360 nan 0.000 0.388 142 L N 0.000 121.248 121.223 0.041 0.000 2.949 142 L HA 0.000 4.340 4.340 0.001 0.000 0.249 142 L CA 0.000 54.855 54.840 0.025 0.000 0.813 142 L CB 0.000 42.071 42.059 0.020 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502