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 3gtl_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.309 176.300 0.015 0.000 2.045 2 D CA 0.000 54.008 54.000 0.013 0.000 0.868 2 D CB 0.000 40.810 40.800 0.017 0.000 0.688 3 Q N -0.934 118.877 119.800 0.019 0.000 3.045 3 Q HA 0.137 4.477 4.340 -0.000 0.000 0.328 3 Q C -1.410 174.605 176.000 0.026 0.000 0.844 3 Q CA -0.325 55.490 55.803 0.020 0.000 0.930 3 Q CB -0.131 28.617 28.738 0.017 0.000 1.432 3 Q HN -0.084 nan 8.270 nan 0.000 0.528 4 E N -0.141 120.075 120.200 0.026 0.000 2.463 4 E HA 0.196 4.546 4.350 -0.000 0.000 0.193 4 E C 0.549 177.170 176.600 0.035 0.000 1.041 4 E CA 0.232 56.651 56.400 0.031 0.000 0.879 4 E CB 0.041 29.758 29.700 0.027 0.000 0.997 4 E HN 0.458 nan 8.360 nan 0.000 0.478 5 N N 0.359 119.078 118.700 0.033 0.000 2.409 5 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 5 N C 1.411 176.948 175.510 0.045 0.000 1.032 5 N CA 0.594 53.665 53.050 0.035 0.000 0.898 5 N CB 0.281 38.784 38.487 0.027 0.000 0.971 5 N HN 0.081 nan 8.380 nan 0.000 0.441 6 E N 0.335 120.562 120.200 0.045 0.000 2.122 6 E HA 0.047 4.397 4.350 -0.000 0.000 0.190 6 E C 1.413 178.058 176.600 0.075 0.000 0.977 6 E CA 0.499 56.932 56.400 0.055 0.000 0.820 6 E CB 0.223 29.949 29.700 0.044 0.000 0.770 6 E HN 0.322 nan 8.360 nan 0.000 0.462 7 R N 0.633 121.174 120.500 0.067 0.000 2.200 7 R HA 0.030 4.370 4.340 -0.000 0.000 0.208 7 R C 2.033 178.382 176.300 0.082 0.000 1.033 7 R CA 0.300 56.446 56.100 0.075 0.000 1.000 7 R CB -0.223 30.111 30.300 0.058 0.000 0.906 7 R HN 0.111 nan 8.270 nan 0.000 0.462 8 N N 1.386 120.130 118.700 0.075 0.000 2.289 8 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 8 N C 1.596 177.173 175.510 0.113 0.000 1.016 8 N CA 1.057 54.155 53.050 0.081 0.000 0.872 8 N CB 0.123 38.650 38.487 0.067 0.000 0.973 8 N HN 0.165 nan 8.380 nan 0.000 0.433 9 I N -0.090 120.557 120.570 0.128 0.000 2.296 9 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 9 I C 2.463 178.717 176.117 0.228 0.000 1.087 9 I CA 0.636 62.051 61.300 0.192 0.000 1.393 9 I CB -0.376 37.724 38.000 0.168 0.000 1.093 9 I HN 0.020 nan 8.210 nan 0.000 0.421 10 S N 0.404 116.221 115.700 0.194 0.000 2.370 10 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 10 S C 2.288 177.010 174.600 0.203 0.000 1.033 10 S CA 1.497 59.845 58.200 0.246 0.000 1.011 10 S CB -0.261 63.055 63.200 0.193 0.000 0.852 10 S HN 0.320 nan 8.310 nan 0.000 0.457 11 R N -0.099 120.477 120.500 0.125 0.000 2.075 11 R HA 0.020 4.360 4.340 -0.000 0.000 0.232 11 R C 2.351 178.699 176.300 0.080 0.000 1.126 11 R CA 1.383 57.526 56.100 0.071 0.000 0.963 11 R CB -0.608 29.726 30.300 0.057 0.000 0.858 11 R HN 0.415 nan 8.270 nan 0.000 0.435 12 L N 0.443 121.744 121.223 0.129 0.000 2.127 12 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 12 L C 1.909 178.839 176.870 0.100 0.000 1.089 12 L CA 1.627 56.561 54.840 0.156 0.000 0.757 12 L CB -0.605 41.581 42.059 0.213 0.000 0.899 12 L HN 0.278 nan 8.230 nan 0.000 0.434 13 W N 0.949 122.113 121.300 -0.227 0.000 2.354 13 W HA -0.193 4.467 4.660 -0.000 0.000 0.315 13 W C 2.674 179.049 176.519 -0.239 0.000 1.206 13 W CA 2.010 59.001 57.345 -0.589 0.000 1.290 13 W CB -0.604 28.531 29.460 -0.542 0.000 1.152 13 W HN 0.058 nan 8.180 nan 0.000 0.489 14 R N 0.069 120.365 120.500 -0.339 0.000 2.096 14 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 14 R C 2.421 178.616 176.300 -0.175 0.000 1.127 14 R CA 1.606 57.437 56.100 -0.447 0.000 0.968 14 R CB -0.899 29.189 30.300 -0.354 0.000 0.861 14 R HN 0.258 nan 8.270 nan 0.000 0.440 15 A N 0.710 123.509 122.820 -0.034 0.000 1.933 15 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 15 A C 1.876 179.558 177.584 0.163 0.000 1.175 15 A CA 1.104 53.180 52.037 0.064 0.000 0.628 15 A CB -0.572 18.500 19.000 0.121 0.000 0.814 15 A HN 0.334 nan 8.150 nan 0.000 0.444 16 F N 0.536 120.507 119.950 0.035 0.000 2.014 16 F HA -0.189 4.337 4.527 -0.000 0.000 0.295 16 F C 2.378 178.214 175.800 0.061 0.000 1.145 16 F CA 2.275 60.327 58.000 0.086 0.000 1.178 16 F CB -0.579 38.398 39.000 -0.039 0.000 0.972 16 F HN 0.261 nan 8.300 nan 0.000 0.476 17 R N -0.205 120.360 120.500 0.108 0.000 2.191 17 R HA -0.274 4.066 4.340 -0.000 0.000 0.248 17 R C 2.016 178.270 176.300 -0.076 0.000 1.127 17 R CA 2.942 59.025 56.100 -0.028 0.000 0.943 17 R CB -1.240 28.947 30.300 -0.189 0.000 0.891 17 R HN 0.381 nan 8.270 nan 0.000 0.439 18 T N 0.179 114.690 114.554 -0.072 0.000 2.803 18 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 18 T C 1.770 176.458 174.700 -0.019 0.000 1.052 18 T CA 1.438 63.508 62.100 -0.050 0.000 1.136 18 T CB -0.113 68.724 68.868 -0.052 0.000 0.864 18 T HN 0.159 nan 8.240 nan 0.000 0.467 19 V N 1.629 121.518 119.914 -0.041 0.000 2.343 19 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 19 V C 2.555 178.614 176.094 -0.057 0.000 1.051 19 V CA 1.280 63.548 62.300 -0.053 0.000 1.036 19 V CB -0.484 31.298 31.823 -0.069 0.000 0.654 19 V HN 0.385 nan 8.190 nan 0.000 0.451 20 K N 0.580 120.919 120.400 -0.101 0.000 2.001 20 K HA -0.241 4.079 4.320 -0.000 0.000 0.214 20 K C 2.106 178.700 176.600 -0.010 0.000 1.050 20 K CA 1.952 58.205 56.287 -0.056 0.000 0.934 20 K CB -0.499 31.937 32.500 -0.107 0.000 0.718 20 K HN 0.558 nan 8.250 nan 0.000 0.443 21 E N 0.613 120.811 120.200 -0.003 0.000 2.153 21 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 21 E C 2.002 178.639 176.600 0.061 0.000 0.988 21 E CA 1.014 57.436 56.400 0.038 0.000 0.811 21 E CB -0.083 29.633 29.700 0.026 0.000 0.746 21 E HN 0.266 nan 8.360 nan 0.000 0.466 22 M N 0.276 119.881 119.600 0.007 0.000 2.099 22 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 22 M C 2.050 178.234 176.300 -0.194 0.000 1.067 22 M CA 1.374 56.529 55.300 -0.241 0.000 1.124 22 M CB 0.130 32.516 32.600 -0.356 0.000 1.353 22 M HN -0.001 nan 8.290 nan 0.000 0.410 23 V N 1.890 121.771 119.914 -0.055 0.000 2.515 23 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 23 V C 2.374 178.553 176.094 0.142 0.000 1.058 23 V CA 2.212 64.554 62.300 0.070 0.000 1.064 23 V CB -1.133 30.753 31.823 0.105 0.000 0.675 23 V HN 0.625 nan 8.190 nan 0.000 0.461 24 K N -0.161 120.291 120.400 0.088 0.000 2.217 24 K HA -0.149 4.170 4.320 -0.000 0.000 0.202 24 K C 1.369 177.998 176.600 0.049 0.000 1.051 24 K CA 1.706 58.049 56.287 0.093 0.000 0.952 24 K CB -0.267 32.269 32.500 0.061 0.000 0.736 24 K HN 0.312 nan 8.250 nan 0.000 0.453 25 D N 1.104 121.518 120.400 0.024 0.000 2.277 25 D HA -0.031 4.609 4.640 -0.000 0.000 0.208 25 D C 1.779 178.050 176.300 -0.048 0.000 0.962 25 D CA 0.485 54.504 54.000 0.031 0.000 0.865 25 D CB 0.074 40.945 40.800 0.118 0.000 0.939 25 D HN 0.217 nan 8.370 nan 0.000 0.510 26 R N -0.121 120.296 120.500 -0.138 0.000 2.189 26 R HA 0.020 4.360 4.340 -0.000 0.000 0.223 26 R C 1.271 177.348 176.300 -0.371 0.000 1.092 26 R CA 1.055 57.001 56.100 -0.256 0.000 0.989 26 R CB 0.077 30.220 30.300 -0.262 0.000 0.876 26 R HN 0.243 nan 8.270 nan 0.000 0.457 27 G N -0.832 107.805 108.800 -0.273 0.000 2.155 27 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.130 27 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.130 27 G C -0.177 174.627 174.900 -0.160 0.000 1.027 27 G CA -0.572 44.417 45.100 -0.184 0.000 0.705 27 G HN 0.254 nan 8.290 nan 0.000 0.496 28 Y N -1.237 119.118 120.300 0.092 0.000 2.534 28 Y HA 0.753 5.303 4.550 -0.000 0.000 0.338 28 Y C 0.219 176.250 175.900 0.219 0.000 1.279 28 Y CA -1.364 56.818 58.100 0.137 0.000 1.436 28 Y CB 0.768 39.283 38.460 0.092 0.000 1.573 28 Y HN 0.048 nan 8.280 nan 0.000 0.567 29 F N 1.834 121.932 119.950 0.247 0.000 2.402 29 F HA 0.633 5.160 4.527 -0.000 0.000 0.355 29 F C -1.126 174.735 175.800 0.102 0.000 1.123 29 F CA -1.158 56.927 58.000 0.141 0.000 1.021 29 F CB 0.353 39.427 39.000 0.123 0.000 1.160 29 F HN 0.134 nan 8.300 nan 0.000 0.451 30 I N 4.221 124.603 120.570 -0.313 0.000 2.710 30 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 30 I C -0.168 175.746 176.117 -0.338 0.000 1.318 30 I CA -0.704 60.441 61.300 -0.258 0.000 1.045 30 I CB 2.550 40.497 38.000 -0.089 0.000 1.307 30 I HN 0.602 nan 8.210 nan 0.000 0.424 31 T N 0.993 115.377 114.554 -0.284 0.000 2.698 31 T HA 0.154 4.504 4.350 -0.000 0.000 0.295 31 T C 0.535 175.172 174.700 -0.103 0.000 1.007 31 T CA 0.240 62.217 62.100 -0.206 0.000 0.980 31 T CB 1.311 70.097 68.868 -0.137 0.000 1.036 31 T HN 0.660 nan 8.240 nan 0.000 0.526 32 Q N -0.854 118.910 119.800 -0.061 0.000 2.396 32 Q HA 0.181 4.521 4.340 -0.000 0.000 0.209 32 Q C 2.086 178.089 176.000 0.006 0.000 0.906 32 Q CA 0.831 56.624 55.803 -0.017 0.000 0.927 32 Q CB -0.069 28.665 28.738 -0.007 0.000 1.069 32 Q HN 0.802 nan 8.270 nan 0.000 0.523 33 E N 0.232 120.430 120.200 -0.003 0.000 2.110 33 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 33 E C 1.348 177.967 176.600 0.033 0.000 0.988 33 E CA 1.062 57.472 56.400 0.015 0.000 0.804 33 E CB 0.178 29.882 29.700 0.006 0.000 0.745 33 E HN 0.471 nan 8.360 nan 0.000 0.458 34 E N -0.110 120.099 120.200 0.014 0.000 2.208 34 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 34 E C 1.943 178.597 176.600 0.090 0.000 0.988 34 E CA 0.456 56.876 56.400 0.033 0.000 0.828 34 E CB 0.400 30.081 29.700 -0.032 0.000 0.763 34 E HN 0.012 nan 8.360 nan 0.000 0.478 35 V N 0.877 120.832 119.914 0.070 0.000 2.283 35 V HA -0.123 3.997 4.120 -0.000 0.000 0.239 35 V C 0.663 176.852 176.094 0.159 0.000 1.035 35 V CA 1.142 63.501 62.300 0.098 0.000 1.018 35 V CB -0.194 31.660 31.823 0.052 0.000 0.658 35 V HN 0.148 nan 8.190 nan 0.000 0.459 36 E N 1.163 121.440 120.200 0.128 0.000 1.896 36 E HA 0.100 4.450 4.350 -0.000 0.000 0.276 36 E C -0.530 176.187 176.600 0.195 0.000 1.171 36 E CA -0.050 56.447 56.400 0.160 0.000 1.118 36 E CB -0.154 29.609 29.700 0.105 0.000 1.077 36 E HN 0.252 nan 8.360 nan 0.000 0.452 37 L N 4.045 125.447 121.223 0.299 0.000 2.335 37 L HA 0.350 4.690 4.340 -0.000 0.000 0.268 37 L C -2.475 174.497 176.870 0.170 0.000 1.037 37 L CA -2.156 52.826 54.840 0.237 0.000 0.895 37 L CB 0.631 42.863 42.059 0.290 0.000 1.266 37 L HN 0.093 nan 8.230 nan 0.000 0.439 38 P HA -0.141 nan 4.420 nan 0.000 0.268 38 P C 0.717 177.736 177.300 -0.469 0.000 1.189 38 P CA -0.028 63.005 63.100 -0.112 0.000 0.771 38 P CB 0.604 32.273 31.700 -0.053 0.000 0.822 39 L N 2.661 123.426 121.223 -0.763 0.000 2.012 39 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 39 L C 2.066 178.722 176.870 -0.357 0.000 1.073 39 L CA 1.911 56.242 54.840 -0.848 0.000 0.748 39 L CB -1.111 40.572 42.059 -0.626 0.000 0.891 39 L HN 0.389 nan 8.230 nan 0.000 0.431 40 E N -0.193 119.871 120.200 -0.226 0.000 2.065 40 E HA -0.271 4.079 4.350 -0.000 0.000 0.201 40 E C 1.655 178.182 176.600 -0.122 0.000 1.016 40 E CA 1.840 58.159 56.400 -0.135 0.000 0.818 40 E CB -0.346 29.297 29.700 -0.095 0.000 0.749 40 E HN 0.628 nan 8.360 nan 0.000 0.453 41 D N -0.722 119.607 120.400 -0.118 0.000 2.363 41 D HA -0.076 4.564 4.640 -0.000 0.000 0.220 41 D C 1.450 177.710 176.300 -0.066 0.000 0.994 41 D CA 0.260 54.207 54.000 -0.087 0.000 0.890 41 D CB -0.128 40.639 40.800 -0.055 0.000 0.906 41 D HN 0.119 nan 8.370 nan 0.000 0.530 42 F N 1.453 121.243 119.950 -0.267 0.000 2.446 42 F HA 0.100 4.627 4.527 -0.000 0.000 0.292 42 F C 2.057 177.754 175.800 -0.172 0.000 1.096 42 F CA 0.590 58.444 58.000 -0.244 0.000 1.438 42 F CB 0.255 39.003 39.000 -0.419 0.000 1.107 42 F HN -0.298 nan 8.300 nan 0.000 0.546 43 K N 0.203 120.495 120.400 -0.179 0.000 2.155 43 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 43 K C 2.026 178.499 176.600 -0.212 0.000 1.052 43 K CA 1.103 57.268 56.287 -0.204 0.000 0.948 43 K CB -0.161 32.273 32.500 -0.111 0.000 0.728 43 K HN 0.313 nan 8.250 nan 0.000 0.448 44 A N 0.909 123.617 122.820 -0.186 0.000 1.903 44 A HA -0.057 4.263 4.320 -0.000 0.000 0.213 44 A C 1.952 179.403 177.584 -0.222 0.000 1.185 44 A CA 0.994 52.929 52.037 -0.168 0.000 0.628 44 A CB -0.178 18.744 19.000 -0.129 0.000 0.830 44 A HN 0.188 nan 8.150 nan 0.000 0.446 45 K N -1.979 118.249 120.400 -0.287 0.000 2.025 45 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 45 K C 1.341 177.602 176.600 -0.565 0.000 1.049 45 K CA 1.751 57.780 56.287 -0.430 0.000 0.933 45 K CB -0.170 32.043 32.500 -0.478 0.000 0.714 45 K HN 0.632 nan 8.250 nan 0.000 0.438 46 Y N -1.418 118.624 120.300 -0.429 0.000 2.467 46 Y HA 0.172 4.722 4.550 -0.000 0.000 0.259 46 Y C 0.678 176.344 175.900 -0.390 0.000 1.084 46 Y CA -0.895 56.929 58.100 -0.459 0.000 1.275 46 Y CB 0.809 38.841 38.460 -0.714 0.000 1.208 46 Y HN -0.051 nan 8.280 nan 0.000 0.511 47 C N 2.632 121.777 119.300 -0.258 0.000 2.605 47 C HA 0.124 4.584 4.460 -0.000 0.000 0.404 47 C C 0.527 175.448 174.990 -0.114 0.000 1.284 47 C CA -0.754 58.155 59.018 -0.183 0.000 2.199 47 C CB -0.293 27.337 27.740 -0.185 0.000 2.647 47 C HN 0.442 nan 8.230 nan 0.000 0.604 48 D N 1.078 121.432 120.400 -0.076 0.000 2.437 48 D HA 0.138 4.778 4.640 -0.000 0.000 0.259 48 D C 1.089 177.363 176.300 -0.043 0.000 1.118 48 D CA 0.145 54.115 54.000 -0.051 0.000 1.017 48 D CB 0.925 41.707 40.800 -0.029 0.000 1.120 48 D HN 0.496 nan 8.370 nan 0.000 0.541 49 S N 0.251 115.932 115.700 -0.033 0.000 2.507 49 S HA -0.405 4.065 4.470 -0.000 0.000 0.327 49 S C 1.796 176.380 174.600 -0.027 0.000 1.255 49 S CA 3.249 61.433 58.200 -0.026 0.000 1.276 49 S CB -0.573 62.617 63.200 -0.017 0.000 1.296 49 S HN 0.634 nan 8.310 nan 0.000 0.459 50 M N 0.406 119.992 119.600 -0.022 0.000 2.081 50 M HA 0.226 4.706 4.480 -0.000 0.000 0.261 50 M C 1.570 177.855 176.300 -0.024 0.000 1.075 50 M CA 2.425 57.713 55.300 -0.019 0.000 1.133 50 M CB -0.372 32.221 32.600 -0.011 0.000 1.330 50 M HN 0.803 nan 8.290 nan 0.000 0.414 51 G N -0.164 108.618 108.800 -0.029 0.000 2.731 51 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 51 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 51 G C -0.159 174.725 174.900 -0.027 0.000 0.989 51 G CA -0.523 44.556 45.100 -0.034 0.000 0.871 51 G HN 0.391 nan 8.290 nan 0.000 0.591 52 R N 0.632 121.118 120.500 -0.023 0.000 2.573 52 R HA 0.574 4.914 4.340 -0.000 0.000 0.272 52 R C -2.509 173.774 176.300 -0.029 0.000 1.009 52 R CA -1.781 54.312 56.100 -0.012 0.000 1.059 52 R CB 1.253 31.552 30.300 -0.001 0.000 1.112 52 R HN 0.035 nan 8.270 nan 0.000 0.517 53 P HA 0.072 nan 4.420 nan 0.000 0.283 53 P C -1.301 175.976 177.300 -0.038 0.000 1.412 53 P CA -0.585 62.486 63.100 -0.048 0.000 0.912 53 P CB 1.149 32.849 31.700 -0.001 0.000 1.132 54 Q N 3.328 123.098 119.800 -0.050 0.000 2.325 54 Q HA 0.081 4.421 4.340 -0.000 0.000 0.256 54 Q C 1.187 177.164 176.000 -0.037 0.000 1.142 54 Q CA 0.412 56.203 55.803 -0.021 0.000 0.902 54 Q CB 0.077 28.811 28.738 -0.007 0.000 1.350 54 Q HN 0.272 nan 8.270 nan 0.000 0.449 55 R N 2.522 123.010 120.500 -0.020 0.000 2.057 55 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 55 R C 1.351 177.639 176.300 -0.019 0.000 1.136 55 R CA 0.983 57.055 56.100 -0.046 0.000 0.952 55 R CB 0.026 30.357 30.300 0.050 0.000 0.848 55 R HN 0.489 nan 8.270 nan 0.000 0.430 56 K N 0.281 120.707 120.400 0.043 0.000 2.444 56 K HA -0.169 4.151 4.320 -0.000 0.000 0.200 56 K C 1.731 178.386 176.600 0.091 0.000 1.045 56 K CA 1.171 57.502 56.287 0.073 0.000 0.934 56 K CB -0.013 32.536 32.500 0.082 0.000 0.756 56 K HN 0.126 nan 8.250 nan 0.000 0.477 57 M N -0.549 119.097 119.600 0.078 0.000 2.510 57 M HA 0.048 4.528 4.480 -0.000 0.000 0.256 57 M C 1.684 178.113 176.300 0.215 0.000 1.132 57 M CA 0.559 55.953 55.300 0.156 0.000 1.105 57 M CB 0.328 33.024 32.600 0.160 0.000 1.375 57 M HN 0.097 nan 8.290 nan 0.000 0.477 58 M N -0.884 118.670 119.600 -0.076 0.000 2.156 58 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 58 M C 0.564 176.881 176.300 0.029 0.000 1.067 58 M CA 0.590 55.655 55.300 -0.392 0.000 1.131 58 M CB -0.302 31.772 32.600 -0.876 0.000 1.368 58 M HN -0.037 nan 8.290 nan 0.000 0.416 59 S N 2.651 118.342 115.700 -0.015 0.000 3.205 59 S HA -0.018 4.452 4.470 -0.000 0.000 0.381 59 S C -0.259 174.245 174.600 -0.160 0.000 1.122 59 S CA 0.211 58.295 58.200 -0.194 0.000 1.485 59 S CB -1.339 61.770 63.200 -0.151 0.000 1.058 59 S HN 0.265 nan 8.310 nan 0.000 0.570 60 F N 0.782 120.610 119.950 -0.203 0.000 2.572 60 F HA 0.760 5.287 4.527 -0.000 0.000 0.342 60 F C -0.039 175.669 175.800 -0.153 0.000 1.064 60 F CA -1.578 56.420 58.000 -0.005 0.000 1.008 60 F CB 0.889 39.966 39.000 0.129 0.000 1.303 60 F HN 0.422 nan 8.300 nan 0.000 0.492 61 Q N 1.690 121.776 119.800 0.478 0.000 2.486 61 Q HA 0.927 5.267 4.340 -0.000 0.000 0.274 61 Q C -1.749 174.447 176.000 0.327 0.000 1.076 61 Q CA -1.409 54.588 55.803 0.322 0.000 0.872 61 Q CB 2.197 31.225 28.738 0.483 0.000 1.383 61 Q HN 1.205 nan 8.270 nan 0.000 0.478 62 A N 0.795 123.658 122.820 0.072 0.000 2.594 62 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 62 A C -1.735 175.761 177.584 -0.147 0.000 1.061 62 A CA -0.741 51.322 52.037 0.044 0.000 0.689 62 A CB 1.773 20.821 19.000 0.080 0.000 1.280 62 A HN 0.708 nan 8.150 nan 0.000 0.406 63 N N 0.107 118.823 118.700 0.026 0.000 2.577 63 N HA 0.812 5.552 4.740 -0.000 0.000 0.285 63 N C -3.016 172.660 175.510 0.276 0.000 1.309 63 N CA -1.578 51.509 53.050 0.062 0.000 0.798 63 N CB 1.582 40.124 38.487 0.091 0.000 1.463 63 N HN 0.381 nan 8.380 nan 0.000 0.518 64 P HA 0.058 nan 4.420 nan 0.000 0.270 64 P C -0.429 176.978 177.300 0.178 0.000 1.223 64 P CA -0.113 63.197 63.100 0.352 0.000 0.785 64 P CB 0.240 32.084 31.700 0.239 0.000 0.923 65 T N 0.046 114.724 114.554 0.207 0.000 2.851 65 T HA 0.051 4.401 4.350 -0.000 0.000 0.298 65 T C 1.211 175.930 174.700 0.031 0.000 0.977 65 T CA -0.065 62.082 62.100 0.078 0.000 1.126 65 T CB -0.124 68.930 68.868 0.309 0.000 0.916 65 T HN 0.337 nan 8.240 nan 0.000 0.529 66 E N 2.198 122.363 120.200 -0.058 0.000 2.333 66 E HA -0.170 4.179 4.350 -0.000 0.000 0.200 66 E C 1.781 178.390 176.600 0.016 0.000 1.010 66 E CA 1.338 57.726 56.400 -0.020 0.000 0.841 66 E CB 0.075 29.745 29.700 -0.050 0.000 0.757 66 E HN 0.890 nan 8.360 nan 0.000 0.508 67 E N -0.343 119.878 120.200 0.035 0.000 2.153 67 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 67 E C 1.407 178.031 176.600 0.039 0.000 0.988 67 E CA 1.352 57.774 56.400 0.037 0.000 0.811 67 E CB 0.077 29.813 29.700 0.059 0.000 0.746 67 E HN 0.089 nan 8.360 nan 0.000 0.466 68 S N 0.286 116.042 115.700 0.093 0.000 2.515 68 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 68 S C 1.502 176.199 174.600 0.161 0.000 0.987 68 S CA 0.321 58.623 58.200 0.170 0.000 0.936 68 S CB 0.053 63.385 63.200 0.220 0.000 0.766 68 S HN 0.342 nan 8.310 nan 0.000 0.528 69 I N 0.941 121.564 120.570 0.087 0.000 3.226 69 I HA 0.083 4.253 4.170 -0.000 0.000 0.277 69 I C 2.310 178.433 176.117 0.011 0.000 1.243 69 I CA 0.533 61.876 61.300 0.071 0.000 1.459 69 I CB -1.326 36.708 38.000 0.057 0.000 1.093 69 I HN 0.272 nan 8.210 nan 0.000 0.453 70 S N 1.060 116.742 115.700 -0.030 0.000 2.368 70 S HA -0.112 4.357 4.470 -0.000 0.000 0.224 70 S C 1.984 176.501 174.600 -0.140 0.000 1.029 70 S CA 1.316 59.476 58.200 -0.068 0.000 0.988 70 S CB 0.225 63.387 63.200 -0.064 0.000 0.838 70 S HN 0.398 nan 8.310 nan 0.000 0.462 71 K N -0.333 119.899 120.400 -0.279 0.000 2.056 71 K HA 0.136 4.456 4.320 -0.000 0.000 0.205 71 K C -0.356 175.960 176.600 -0.473 0.000 1.035 71 K CA 0.657 56.624 56.287 -0.533 0.000 0.955 71 K CB -0.009 31.879 32.500 -1.020 0.000 0.769 71 K HN 0.421 nan 8.250 nan 0.000 0.447 72 F N 0.704 120.656 119.950 0.003 0.000 2.363 72 F HA 0.360 4.887 4.527 -0.000 0.000 0.366 72 F C -2.377 173.430 175.800 0.012 0.000 1.083 72 F CA -2.981 55.022 58.000 0.006 0.000 1.176 72 F CB 0.892 39.892 39.000 -0.000 0.000 1.432 72 F HN -0.101 nan 8.300 nan 0.000 0.482 73 P HA -0.088 nan 4.420 nan 0.000 0.225 73 P C 0.779 178.149 177.300 0.116 0.000 1.148 73 P CA 1.136 64.303 63.100 0.110 0.000 0.779 73 P CB 0.339 32.076 31.700 0.062 0.000 0.780 74 D N -1.323 119.153 120.400 0.127 0.000 2.277 74 D HA -0.021 4.619 4.640 -0.000 0.000 0.208 74 D C 1.062 177.423 176.300 0.101 0.000 0.962 74 D CA 0.397 54.457 54.000 0.099 0.000 0.865 74 D CB -0.451 40.400 40.800 0.085 0.000 0.939 74 D HN 0.234 nan 8.370 nan 0.000 0.510 75 M N 0.076 119.747 119.600 0.118 0.000 2.239 75 M HA 0.330 4.810 4.480 -0.000 0.000 0.348 75 M C 0.676 177.073 176.300 0.163 0.000 1.239 75 M CA 0.608 55.971 55.300 0.104 0.000 1.114 75 M CB 0.824 33.441 32.600 0.028 0.000 1.641 75 M HN 0.116 nan 8.290 nan 0.000 0.453 76 G N 1.491 110.416 108.800 0.208 0.000 3.394 76 G HA2 0.043 4.003 3.960 -0.000 0.000 0.132 76 G HA3 0.043 4.003 3.960 -0.000 0.000 0.132 76 G C -0.914 174.102 174.900 0.194 0.000 1.220 76 G CA -0.380 44.849 45.100 0.215 0.000 1.421 76 G HN 0.595 nan 8.290 nan 0.000 0.711 77 S N 1.472 117.279 115.700 0.178 0.000 2.670 77 S HA 0.435 4.905 4.470 -0.000 0.000 0.328 77 S C -0.229 174.356 174.600 -0.026 0.000 1.179 77 S CA 0.132 58.457 58.200 0.208 0.000 1.194 77 S CB -0.039 63.453 63.200 0.487 0.000 1.359 77 S HN 0.519 nan 8.310 nan 0.000 0.555 78 L N 4.463 125.508 121.223 -0.296 0.000 2.346 78 L HA 0.806 5.146 4.340 -0.000 0.000 0.274 78 L C -1.113 175.421 176.870 -0.559 0.000 1.007 78 L CA -0.556 53.997 54.840 -0.478 0.000 0.818 78 L CB 1.397 43.059 42.059 -0.662 0.000 1.284 78 L HN 0.776 nan 8.230 nan 0.000 0.424 79 W N 6.329 127.174 121.300 -0.759 0.000 3.259 79 W HA 0.594 5.254 4.660 -0.000 0.000 0.331 79 W C -2.342 173.922 176.519 -0.425 0.000 1.144 79 W CA -0.726 56.226 57.345 -0.654 0.000 1.227 79 W CB 1.359 30.221 29.460 -0.995 0.000 1.371 79 W HN 0.330 nan 8.180 nan 0.000 0.491 80 V N 3.888 123.067 119.914 -1.224 0.000 2.612 80 V HA 0.520 4.640 4.120 -0.000 0.000 0.301 80 V C -0.483 174.598 176.094 -1.687 0.000 1.046 80 V CA -0.561 61.001 62.300 -1.230 0.000 0.946 80 V CB 1.634 32.781 31.823 -1.126 0.000 1.003 80 V HN 0.561 nan 8.190 nan 0.000 0.459 81 E N 1.451 121.007 120.200 -1.074 0.000 2.290 81 E HA 0.542 4.892 4.350 -0.000 0.000 0.274 81 E C -1.792 174.506 176.600 -0.503 0.000 0.889 81 E CA -0.547 55.370 56.400 -0.805 0.000 0.760 81 E CB 1.723 30.925 29.700 -0.830 0.000 1.206 81 E HN 0.452 nan 8.360 nan 0.000 0.419 82 F N 1.539 121.267 119.950 -0.370 0.000 2.410 82 F HA 0.565 5.092 4.527 -0.000 0.000 0.324 82 F C 0.127 175.871 175.800 -0.092 0.000 1.093 82 F CA -0.308 57.586 58.000 -0.176 0.000 1.028 82 F CB 1.286 40.219 39.000 -0.112 0.000 1.309 82 F HN 0.425 nan 8.300 nan 0.000 0.499 83 C N 0.802 120.221 119.300 0.197 0.000 2.888 83 C HA 0.277 4.737 4.460 -0.000 0.000 0.308 83 C C 0.580 175.658 174.990 0.148 0.000 1.213 83 C CA -0.874 58.239 59.018 0.159 0.000 1.461 83 C CB 1.790 29.657 27.740 0.212 0.000 1.934 83 C HN 0.757 nan 8.230 nan 0.000 0.474 84 D N 0.399 120.867 120.400 0.114 0.000 2.271 84 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 84 D C 0.275 176.624 176.300 0.082 0.000 0.967 84 D CA 0.847 54.902 54.000 0.091 0.000 0.867 84 D CB 0.365 41.209 40.800 0.073 0.000 0.960 84 D HN 0.695 nan 8.370 nan 0.000 0.509 85 E N 1.902 122.152 120.200 0.084 0.000 2.259 85 E HA 0.081 4.431 4.350 -0.000 0.000 0.281 85 E C -1.512 175.123 176.600 0.058 0.000 1.037 85 E CA -1.387 55.052 56.400 0.065 0.000 0.854 85 E CB 1.333 31.071 29.700 0.063 0.000 1.051 85 E HN 0.033 nan 8.360 nan 0.000 0.409 86 P HA -0.105 nan 4.420 nan 0.000 0.220 86 P C 0.381 177.687 177.300 0.010 0.000 1.152 86 P CA 0.721 63.843 63.100 0.037 0.000 0.812 86 P CB 0.418 32.138 31.700 0.033 0.000 0.792 87 S N 0.712 116.414 115.700 0.004 0.000 2.592 87 S HA 0.294 4.764 4.470 -0.000 0.000 0.305 87 S C -0.149 174.434 174.600 -0.028 0.000 1.118 87 S CA -0.591 57.599 58.200 -0.017 0.000 1.075 87 S CB -0.760 62.438 63.200 -0.004 0.000 1.107 87 S HN -0.221 nan 8.310 nan 0.000 0.503 88 V N 5.623 125.487 119.914 -0.084 0.000 2.322 88 V HA 0.493 4.613 4.120 -0.000 0.000 0.258 88 V C 1.214 177.245 176.094 -0.105 0.000 1.074 88 V CA -0.364 61.869 62.300 -0.113 0.000 0.909 88 V CB 0.201 31.854 31.823 -0.284 0.000 1.090 88 V HN 0.779 nan 8.190 nan 0.000 0.486 89 G N 2.115 110.893 108.800 -0.036 0.000 2.583 89 G HA2 0.370 4.330 3.960 -0.000 0.000 0.280 89 G HA3 0.370 4.330 3.960 -0.000 0.000 0.280 89 G C 0.813 175.715 174.900 0.003 0.000 1.376 89 G CA -0.195 44.891 45.100 -0.024 0.000 1.043 89 G HN 0.332 nan 8.290 nan 0.000 0.538 90 V N -0.335 119.585 119.914 0.010 0.000 3.141 90 V HA 0.022 4.142 4.120 -0.000 0.000 0.265 90 V C 2.523 178.645 176.094 0.047 0.000 1.126 90 V CA 1.736 64.052 62.300 0.027 0.000 1.141 90 V CB -0.572 31.261 31.823 0.017 0.000 0.743 90 V HN 0.673 nan 8.190 nan 0.000 0.492 91 K N -0.283 120.145 120.400 0.047 0.000 1.991 91 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 91 K C 1.965 178.617 176.600 0.085 0.000 1.045 91 K CA 1.941 58.262 56.287 0.057 0.000 0.937 91 K CB -0.401 32.127 32.500 0.047 0.000 0.720 91 K HN 0.525 nan 8.250 nan 0.000 0.438 92 T N 1.159 115.776 114.554 0.105 0.000 3.035 92 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 92 T C 1.559 176.392 174.700 0.221 0.000 1.109 92 T CA 0.781 62.975 62.100 0.158 0.000 1.119 92 T CB -0.046 68.928 68.868 0.177 0.000 0.900 92 T HN 0.087 nan 8.240 nan 0.000 0.503 93 M N 1.375 121.094 119.600 0.198 0.000 2.254 93 M HA 0.081 4.561 4.480 -0.000 0.000 0.265 93 M C 1.804 178.201 176.300 0.162 0.000 1.066 93 M CA 1.363 56.798 55.300 0.225 0.000 1.123 93 M CB -0.293 32.401 32.600 0.157 0.000 1.388 93 M HN -0.113 nan 8.290 nan 0.000 0.425 94 K N -1.139 119.331 120.400 0.117 0.000 2.288 94 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 94 K C 1.750 178.410 176.600 0.099 0.000 1.048 94 K CA 1.530 57.868 56.287 0.086 0.000 0.956 94 K CB -0.451 32.087 32.500 0.062 0.000 0.746 94 K HN 0.399 nan 8.250 nan 0.000 0.461 95 T N 0.947 115.584 114.554 0.138 0.000 2.770 95 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 95 T C 1.418 176.251 174.700 0.222 0.000 1.039 95 T CA 0.922 63.117 62.100 0.158 0.000 1.142 95 T CB -0.216 68.750 68.868 0.164 0.000 0.868 95 T HN 0.132 nan 8.240 nan 0.000 0.435 96 F N 1.418 121.387 119.950 0.031 0.000 2.473 96 F HA 0.211 4.738 4.527 -0.000 0.000 0.294 96 F C 2.014 177.823 175.800 0.015 0.000 1.103 96 F CA -0.319 57.669 58.000 -0.020 0.000 1.442 96 F CB -0.519 38.330 39.000 -0.253 0.000 1.097 96 F HN -0.122 nan 8.300 nan 0.000 0.547 97 V N 0.803 120.668 119.914 -0.081 0.000 2.287 97 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 97 V C 2.577 178.603 176.094 -0.114 0.000 1.053 97 V CA 1.645 63.856 62.300 -0.149 0.000 1.027 97 V CB -0.658 31.141 31.823 -0.039 0.000 0.646 97 V HN 0.240 nan 8.190 nan 0.000 0.447 98 I N 0.001 120.553 120.570 -0.030 0.000 2.118 98 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 98 I C 2.404 178.504 176.117 -0.028 0.000 1.070 98 I CA 2.576 63.863 61.300 -0.022 0.000 1.327 98 I CB -1.356 36.649 38.000 0.008 0.000 1.034 98 I HN 0.517 nan 8.210 nan 0.000 0.405 99 H N 0.710 119.727 119.070 -0.089 0.000 2.292 99 H HA -0.219 4.337 4.556 -0.000 0.000 0.292 99 H C 2.362 177.573 175.328 -0.194 0.000 1.100 99 H CA 2.377 58.372 56.048 -0.090 0.000 1.238 99 H CB 0.026 29.839 29.762 0.085 0.000 1.355 99 H HN 0.256 nan 8.280 nan 0.000 0.484 100 I N -0.011 120.544 120.570 -0.025 0.000 2.233 100 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 100 I C 2.757 178.802 176.117 -0.119 0.000 1.093 100 I CA 1.339 62.614 61.300 -0.042 0.000 1.380 100 I CB -0.378 37.548 38.000 -0.122 0.000 1.067 100 I HN 0.451 nan 8.210 nan 0.000 0.413 101 Q N 1.351 121.082 119.800 -0.115 0.000 2.133 101 Q HA -0.291 4.049 4.340 -0.000 0.000 0.208 101 Q C 1.889 177.803 176.000 -0.143 0.000 0.991 101 Q CA 2.162 57.901 55.803 -0.107 0.000 0.867 101 Q CB -0.022 28.667 28.738 -0.082 0.000 0.911 101 Q HN 0.534 nan 8.270 nan 0.000 0.417 102 E N -0.162 119.935 120.200 -0.172 0.000 2.112 102 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 102 E C 1.765 178.198 176.600 -0.280 0.000 0.979 102 E CA 0.770 57.051 56.400 -0.198 0.000 0.814 102 E CB 0.108 29.692 29.700 -0.193 0.000 0.762 102 E HN 0.275 nan 8.360 nan 0.000 0.460 103 K N 0.617 120.772 120.400 -0.409 0.000 2.486 103 K HA -0.006 4.314 4.320 -0.000 0.000 0.194 103 K C -0.052 176.124 176.600 -0.705 0.000 1.033 103 K CA 0.077 55.975 56.287 -0.648 0.000 1.004 103 K CB -0.087 31.807 32.500 -1.009 0.000 0.798 103 K HN 0.076 nan 8.250 nan 0.000 0.495 104 N N 0.115 118.547 118.700 -0.445 0.000 2.727 104 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 104 N C -0.607 174.788 175.510 -0.192 0.000 1.040 104 N CA -0.108 52.788 53.050 -0.256 0.000 0.712 104 N CB -0.942 37.441 38.487 -0.174 0.000 0.912 104 N HN 0.108 nan 8.380 nan 0.000 0.545 105 F N -0.455 119.469 119.950 -0.042 0.000 2.139 105 F HA 0.214 4.741 4.527 -0.000 0.000 0.273 105 F C 1.941 177.736 175.800 -0.009 0.000 1.058 105 F CA -0.246 57.743 58.000 -0.018 0.000 1.149 105 F CB 0.284 39.278 39.000 -0.009 0.000 1.739 105 F HN 0.126 nan 8.300 nan 0.000 0.536 106 Q N -1.064 118.889 119.800 0.256 0.000 2.384 106 Q HA 0.147 4.486 4.340 -0.000 0.000 0.264 106 Q C -0.680 175.367 176.000 0.079 0.000 0.825 106 Q CA 0.368 56.247 55.803 0.126 0.000 0.984 106 Q CB 1.497 30.298 28.738 0.105 0.000 1.183 106 Q HN 0.686 nan 8.270 nan 0.000 0.537 107 T N -0.818 113.769 114.554 0.055 0.000 2.908 107 T HA 0.745 5.095 4.350 -0.000 0.000 0.290 107 T C -0.214 174.458 174.700 -0.047 0.000 1.034 107 T CA -0.793 61.302 62.100 -0.007 0.000 1.010 107 T CB 2.103 70.964 68.868 -0.011 0.000 1.068 107 T HN 0.151 nan 8.240 nan 0.000 0.481 108 G N 1.363 110.125 108.800 -0.063 0.000 2.741 108 G HA2 0.582 4.541 3.960 -0.000 0.000 0.293 108 G HA3 0.582 4.541 3.960 -0.000 0.000 0.293 108 G C -1.273 173.568 174.900 -0.098 0.000 1.457 108 G CA -0.666 44.409 45.100 -0.043 0.000 1.098 108 G HN 0.629 nan 8.290 nan 0.000 0.536 109 I N 2.081 122.535 120.570 -0.193 0.000 2.377 109 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 109 I C -1.021 174.943 176.117 -0.254 0.000 0.987 109 I CA -1.227 59.872 61.300 -0.335 0.000 1.185 109 I CB 1.464 39.164 38.000 -0.500 0.000 1.341 109 I HN 0.282 nan 8.210 nan 0.000 0.455 110 F N 6.301 126.068 119.950 -0.306 0.000 2.426 110 F HA 0.411 4.938 4.527 -0.000 0.000 0.348 110 F C 0.081 175.672 175.800 -0.349 0.000 1.124 110 F CA -1.107 56.742 58.000 -0.251 0.000 1.008 110 F CB 1.528 40.523 39.000 -0.009 0.000 1.139 110 F HN 0.061 nan 8.300 nan 0.000 0.452 111 V N 7.952 127.757 119.914 -0.182 0.000 2.205 111 V HA 0.114 4.234 4.120 -0.000 0.000 0.263 111 V C -0.571 175.372 176.094 -0.252 0.000 1.138 111 V CA -0.794 61.225 62.300 -0.469 0.000 1.059 111 V CB -1.258 29.847 31.823 -1.197 0.000 1.232 111 V HN 0.527 nan 8.190 nan 0.000 0.469 112 Y N 1.214 121.410 120.300 -0.174 0.000 2.336 112 Y HA 0.438 4.988 4.550 -0.000 0.000 0.331 112 Y C 1.385 177.228 175.900 -0.095 0.000 1.211 112 Y CA -0.784 57.207 58.100 -0.182 0.000 1.346 112 Y CB 0.776 39.005 38.460 -0.384 0.000 1.271 112 Y HN 0.555 nan 8.280 nan 0.000 0.538 113 Q N 0.493 120.366 119.800 0.123 0.000 2.376 113 Q HA 0.127 4.467 4.340 -0.000 0.000 0.206 113 Q C 0.005 176.074 176.000 0.115 0.000 0.921 113 Q CA 0.819 56.662 55.803 0.068 0.000 0.911 113 Q CB 0.215 29.002 28.738 0.082 0.000 1.032 113 Q HN 0.782 nan 8.270 nan 0.000 0.510 114 N N 0.259 119.086 118.700 0.212 0.000 2.428 114 N HA 0.067 4.807 4.740 -0.000 0.000 0.249 114 N C -0.592 175.004 175.510 0.143 0.000 1.092 114 N CA 0.718 53.857 53.050 0.147 0.000 0.833 114 N CB 0.950 39.480 38.487 0.071 0.000 1.575 114 N HN 0.353 nan 8.380 nan 0.000 0.476 115 N N 0.039 118.759 118.700 0.033 0.000 3.322 115 N HA 0.118 4.858 4.740 -0.000 0.000 0.233 115 N C -1.987 173.197 175.510 -0.543 0.000 1.399 115 N CA -0.437 52.490 53.050 -0.205 0.000 0.894 115 N CB 0.971 39.400 38.487 -0.097 0.000 1.440 115 N HN -0.257 nan 8.380 nan 0.000 0.503 116 I N 1.642 121.845 120.570 -0.611 0.000 2.354 116 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 116 I C 0.653 176.618 176.117 -0.254 0.000 0.989 116 I CA -0.190 60.803 61.300 -0.513 0.000 1.188 116 I CB 1.217 38.873 38.000 -0.575 0.000 1.342 116 I HN 0.728 nan 8.210 nan 0.000 0.457 117 T N 4.452 118.897 114.554 -0.183 0.000 2.851 117 T HA 0.226 4.576 4.350 -0.000 0.000 0.298 117 T C -1.694 172.958 174.700 -0.081 0.000 0.977 117 T CA -1.379 60.658 62.100 -0.105 0.000 1.126 117 T CB 0.981 69.805 68.868 -0.073 0.000 0.916 117 T HN 0.325 nan 8.240 nan 0.000 0.529 118 P HA -0.165 nan 4.420 nan 0.000 0.219 118 P C 1.633 178.916 177.300 -0.028 0.000 1.153 118 P CA 1.185 64.261 63.100 -0.040 0.000 0.865 118 P CB -0.053 31.630 31.700 -0.029 0.000 0.788 119 S N -1.482 114.203 115.700 -0.025 0.000 2.453 119 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 119 S C 1.924 176.521 174.600 -0.006 0.000 1.005 119 S CA 0.964 59.157 58.200 -0.012 0.000 0.949 119 S CB -0.628 62.567 63.200 -0.008 0.000 0.774 119 S HN 0.179 nan 8.310 nan 0.000 0.510 120 A N 1.322 124.131 122.820 -0.018 0.000 1.970 120 A HA 0.114 4.433 4.320 -0.000 0.000 0.216 120 A C 2.026 179.614 177.584 0.008 0.000 1.170 120 A CA 0.806 52.841 52.037 -0.004 0.000 0.645 120 A CB -0.454 18.524 19.000 -0.037 0.000 0.816 120 A HN 0.433 nan 8.150 nan 0.000 0.447 121 M N -1.057 118.535 119.600 -0.013 0.000 2.279 121 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 121 M C 1.865 178.176 176.300 0.018 0.000 1.062 121 M CA 1.373 56.675 55.300 0.003 0.000 1.099 121 M CB -0.200 32.394 32.600 -0.011 0.000 1.394 121 M HN 0.218 nan 8.290 nan 0.000 0.426 122 K N 0.407 120.815 120.400 0.014 0.000 2.555 122 K HA 0.003 4.322 4.320 -0.000 0.000 0.193 122 K C 0.823 177.436 176.600 0.022 0.000 1.032 122 K CA 0.582 56.878 56.287 0.016 0.000 1.004 122 K CB 0.119 32.625 32.500 0.010 0.000 0.804 122 K HN 0.164 nan 8.250 nan 0.000 0.496 123 L N 0.061 121.304 121.223 0.033 0.000 2.818 123 L HA 0.142 4.482 4.340 -0.000 0.000 0.243 123 L C 1.005 177.901 176.870 0.044 0.000 1.185 123 L CA 0.314 55.177 54.840 0.038 0.000 0.988 123 L CB 0.004 42.093 42.059 0.050 0.000 1.292 123 L HN -0.046 nan 8.230 nan 0.000 0.519 124 V N 0.995 120.935 119.914 0.044 0.000 2.326 124 V HA 0.023 4.143 4.120 -0.000 0.000 0.238 124 V C -1.178 174.933 176.094 0.028 0.000 1.038 124 V CA 0.895 63.223 62.300 0.046 0.000 1.032 124 V CB -1.008 30.849 31.823 0.058 0.000 0.675 124 V HN 0.307 nan 8.190 nan 0.000 0.467 125 P HA 0.168 nan 4.420 nan 0.000 0.220 125 P C 0.281 177.589 177.300 0.013 0.000 1.806 125 P CA 0.497 63.607 63.100 0.017 0.000 0.976 125 P CB -0.051 31.660 31.700 0.018 0.000 1.952 126 S N -0.038 115.668 115.700 0.010 0.000 2.604 126 S HA 0.116 4.586 4.470 -0.000 0.000 0.235 126 S C 0.803 175.403 174.600 -0.000 0.000 1.043 126 S CA -0.303 57.901 58.200 0.006 0.000 0.997 126 S CB -0.098 63.107 63.200 0.008 0.000 0.956 126 S HN 0.195 nan 8.310 nan 0.000 0.535 127 I N 0.389 120.957 120.570 -0.003 0.000 2.954 127 I HA 0.585 4.755 4.170 -0.000 0.000 0.312 127 I C -3.452 172.662 176.117 -0.005 0.000 1.391 127 I CA -2.489 58.805 61.300 -0.009 0.000 0.906 127 I CB -0.481 37.507 38.000 -0.021 0.000 2.079 127 I HN -0.192 nan 8.210 nan 0.000 0.618 128 P HA 0.375 nan 4.420 nan 0.000 0.271 128 P C -1.744 175.556 177.300 0.000 0.000 1.218 128 P CA -0.572 62.530 63.100 0.002 0.000 0.780 128 P CB 0.186 31.889 31.700 0.005 0.000 0.901 129 P HA 0.094 nan 4.420 nan 0.000 0.227 129 P C 0.240 177.547 177.300 0.012 0.000 1.161 129 P CA 0.416 63.522 63.100 0.009 0.000 0.788 129 P CB -0.066 31.641 31.700 0.012 0.000 0.822 130 A N 0.092 122.918 122.820 0.010 0.000 2.492 130 A HA 0.408 4.727 4.320 -0.000 0.000 0.236 130 A C 0.205 177.794 177.584 0.008 0.000 1.078 130 A CA 0.675 52.721 52.037 0.014 0.000 0.773 130 A CB -0.292 18.715 19.000 0.012 0.000 1.023 130 A HN 0.180 nan 8.150 nan 0.000 0.504 131 T N 0.911 115.471 114.554 0.009 0.000 2.916 131 T HA 0.587 4.937 4.350 -0.000 0.000 0.305 131 T C -0.574 174.122 174.700 -0.007 0.000 1.119 131 T CA -0.184 61.918 62.100 0.004 0.000 1.008 131 T CB 1.072 69.946 68.868 0.009 0.000 1.129 131 T HN 0.497 nan 8.240 nan 0.000 0.480 132 I N 1.660 122.228 120.570 -0.004 0.000 2.603 132 I HA 0.535 4.705 4.170 -0.000 0.000 0.300 132 I C -0.057 176.063 176.117 0.005 0.000 1.017 132 I CA -0.928 60.368 61.300 -0.007 0.000 1.098 132 I CB 2.224 40.230 38.000 0.010 0.000 1.279 132 I HN 0.579 nan 8.210 nan 0.000 0.437 133 E N 1.659 121.831 120.200 -0.048 0.000 2.281 133 E HA 0.530 4.880 4.350 -0.000 0.000 0.262 133 E C -0.796 175.756 176.600 -0.081 0.000 0.933 133 E CA -0.803 55.546 56.400 -0.085 0.000 0.809 133 E CB 2.429 31.976 29.700 -0.256 0.000 1.242 133 E HN 0.496 nan 8.360 nan 0.000 0.418 134 T N 1.562 116.137 114.554 0.035 0.000 3.198 134 T HA 0.350 4.700 4.350 -0.000 0.000 0.352 134 T C -1.534 173.406 174.700 0.399 0.000 1.197 134 T CA -0.617 61.611 62.100 0.213 0.000 1.427 134 T CB -0.347 68.671 68.868 0.250 0.000 0.983 134 T HN 0.189 nan 8.240 nan 0.000 0.560 135 F N 2.915 122.842 119.950 -0.038 0.000 2.375 135 F HA 0.507 5.034 4.527 -0.000 0.000 0.333 135 F C 1.044 176.436 175.800 -0.680 0.000 1.104 135 F CA -1.820 56.050 58.000 -0.217 0.000 1.149 135 F CB 0.631 39.507 39.000 -0.206 0.000 1.190 135 F HN 0.432 nan 8.300 nan 0.000 0.533 136 N N 1.350 119.761 118.700 -0.483 0.000 2.381 136 N HA 0.031 4.771 4.740 -0.000 0.000 0.254 136 N C 0.719 175.978 175.510 -0.418 0.000 1.264 136 N CA 0.005 52.585 53.050 -0.784 0.000 0.942 136 N CB 0.933 39.235 38.487 -0.308 0.000 1.190 136 N HN 0.606 nan 8.380 nan 0.000 0.495 137 E N 0.554 120.560 120.200 -0.323 0.000 2.216 137 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 137 E C 1.331 177.880 176.600 -0.086 0.000 0.973 137 E CA 0.384 56.692 56.400 -0.154 0.000 0.851 137 E CB 0.044 29.697 29.700 -0.079 0.000 0.804 137 E HN 0.666 nan 8.360 nan 0.000 0.477 138 A N 1.556 124.326 122.820 -0.083 0.000 1.968 138 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 138 A C 2.316 179.852 177.584 -0.080 0.000 1.169 138 A CA 1.252 53.254 52.037 -0.059 0.000 0.638 138 A CB -0.335 18.639 19.000 -0.043 0.000 0.812 138 A HN 0.226 nan 8.150 nan 0.000 0.446 139 A N -1.182 121.571 122.820 -0.111 0.000 2.259 139 A HA 0.236 4.556 4.320 -0.000 0.000 0.212 139 A C 1.492 178.993 177.584 -0.138 0.000 1.178 139 A CA 1.071 53.025 52.037 -0.138 0.000 0.734 139 A CB -0.372 18.518 19.000 -0.183 0.000 0.774 139 A HN 0.460 nan 8.150 nan 0.000 0.481 140 L N -1.572 119.591 121.223 -0.100 0.000 3.259 140 L HA 0.116 4.456 4.340 -0.000 0.000 0.292 140 L C 1.153 177.994 176.870 -0.048 0.000 1.219 140 L CA -0.130 54.671 54.840 -0.066 0.000 1.035 140 L CB 1.028 43.067 42.059 -0.034 0.000 1.424 140 L HN 0.099 nan 8.230 nan 0.000 0.603 141 V N -0.628 119.254 119.914 -0.053 0.000 3.041 141 V HA 0.015 4.135 4.120 -0.000 0.000 0.260 141 V C 0.721 176.771 176.094 -0.074 0.000 1.105 141 V CA 0.786 63.054 62.300 -0.053 0.000 1.125 141 V CB 0.378 32.177 31.823 -0.039 0.000 0.730 141 V HN 0.088 nan 8.190 nan 0.000 0.479 142 V N 0.695 120.566 119.914 -0.073 0.000 2.577 142 V HA 0.375 4.495 4.120 -0.000 0.000 0.303 142 V C -0.379 175.654 176.094 -0.102 0.000 1.042 142 V CA -0.898 61.359 62.300 -0.072 0.000 0.872 142 V CB 2.012 33.810 31.823 -0.041 0.000 0.998 142 V HN 0.303 nan 8.190 nan 0.000 0.423 143 N N 3.720 122.330 118.700 -0.150 0.000 2.427 143 N HA 0.104 4.844 4.740 -0.000 0.000 0.269 143 N C 1.209 176.571 175.510 -0.247 0.000 1.235 143 N CA 0.066 52.951 53.050 -0.275 0.000 0.934 143 N CB 0.753 38.884 38.487 -0.593 0.000 1.121 143 N HN 0.716 nan 8.380 nan 0.000 0.480 144 I N 1.323 121.748 120.570 -0.242 0.000 2.286 144 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 144 I C 1.983 177.999 176.117 -0.169 0.000 1.115 144 I CA 1.375 62.563 61.300 -0.187 0.000 1.392 144 I CB -1.002 36.869 38.000 -0.215 0.000 1.065 144 I HN 0.462 nan 8.210 nan 0.000 0.418 145 T N -1.546 112.799 114.554 -0.348 0.000 2.946 145 T HA -0.227 4.123 4.350 -0.000 0.000 0.271 145 T C 1.783 176.472 174.700 -0.018 0.000 1.104 145 T CA 1.586 63.535 62.100 -0.251 0.000 1.114 145 T CB -0.810 67.797 68.868 -0.434 0.000 0.867 145 T HN 0.450 nan 8.240 nan 0.000 0.513 146 H N 0.594 119.619 119.070 -0.074 0.000 2.321 146 H HA 0.111 4.667 4.556 -0.000 0.000 0.300 146 H C 1.101 176.422 175.328 -0.012 0.000 1.087 146 H CA 0.931 56.957 56.048 -0.036 0.000 1.319 146 H CB -1.200 28.541 29.762 -0.036 0.000 1.379 146 H HN 0.643 nan 8.280 nan 0.000 0.501 147 H N 1.283 120.385 119.070 0.054 0.000 3.073 147 H HA -0.092 4.464 4.556 -0.000 0.000 0.340 147 H C 1.525 176.850 175.328 -0.005 0.000 1.054 147 H CA 0.722 56.774 56.048 0.007 0.000 1.372 147 H CB 0.618 30.368 29.762 -0.020 0.000 1.314 147 H HN 0.299 nan 8.280 nan 0.000 0.603 148 E N 2.699 122.646 120.200 -0.423 0.000 2.068 148 E HA -0.257 4.093 4.350 -0.000 0.000 0.207 148 E C 2.044 178.634 176.600 -0.017 0.000 1.032 148 E CA 1.980 58.253 56.400 -0.213 0.000 0.839 148 E CB -0.080 29.447 29.700 -0.288 0.000 0.758 148 E HN 0.640 nan 8.360 nan 0.000 0.457 149 L N 0.811 122.114 121.223 0.134 0.000 2.362 149 L HA -0.051 4.289 4.340 -0.000 0.000 0.219 149 L C 0.432 177.351 176.870 0.083 0.000 1.134 149 L CA -0.050 54.860 54.840 0.117 0.000 0.807 149 L CB -0.048 42.100 42.059 0.149 0.000 0.927 149 L HN -0.044 nan 8.230 nan 0.000 0.447 150 V N 1.021 120.997 119.914 0.103 0.000 2.408 150 V HA 0.255 4.374 4.120 -0.000 0.000 0.267 150 V C -2.109 174.002 176.094 0.029 0.000 1.047 150 V CA -1.415 60.929 62.300 0.073 0.000 0.937 150 V CB 0.280 32.147 31.823 0.073 0.000 0.999 150 V HN 0.027 nan 8.190 nan 0.000 0.472 151 P HA 0.393 nan 4.420 nan 0.000 0.296 151 P C -0.867 176.333 177.300 -0.167 0.000 1.301 151 P CA -1.089 61.957 63.100 -0.090 0.000 0.862 151 P CB 1.000 32.626 31.700 -0.123 0.000 1.046 152 K N 2.318 122.667 120.400 -0.085 0.000 2.412 152 K HA 0.162 4.482 4.320 -0.000 0.000 0.284 152 K C -0.625 175.929 176.600 -0.076 0.000 1.046 152 K CA -0.096 56.183 56.287 -0.013 0.000 0.999 152 K CB -0.305 32.213 32.500 0.029 0.000 0.941 152 K HN 0.473 nan 8.250 nan 0.000 0.474 153 H N 2.008 121.084 119.070 0.009 0.000 2.511 153 H HA 0.356 4.912 4.556 -0.000 0.000 0.346 153 H C -0.161 175.190 175.328 0.038 0.000 1.128 153 H CA -0.615 55.441 56.048 0.014 0.000 1.342 153 H CB 0.982 30.760 29.762 0.026 0.000 1.470 153 H HN 0.429 nan 8.280 nan 0.000 0.546 154 I N 1.671 122.330 120.570 0.148 0.000 2.500 154 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 154 I C 0.259 176.461 176.117 0.142 0.000 1.063 154 I CA -0.629 60.746 61.300 0.125 0.000 1.062 154 I CB 1.364 39.411 38.000 0.080 0.000 1.223 154 I HN 0.524 nan 8.210 nan 0.000 0.435 155 R N 5.408 125.997 120.500 0.149 0.000 2.694 155 R HA 0.537 4.877 4.340 -0.000 0.000 0.268 155 R C -0.805 175.628 176.300 0.222 0.000 1.061 155 R CA -0.087 56.106 56.100 0.155 0.000 1.133 155 R CB 0.802 31.153 30.300 0.084 0.000 1.020 155 R HN 0.656 nan 8.270 nan 0.000 0.475 156 L N -0.078 121.273 121.223 0.213 0.000 2.283 156 L HA 0.650 4.990 4.340 -0.000 0.000 0.259 156 L C -0.303 176.705 176.870 0.231 0.000 1.027 156 L CA -1.116 53.853 54.840 0.215 0.000 0.828 156 L CB 1.882 44.036 42.059 0.158 0.000 1.380 156 L HN 0.641 nan 8.230 nan 0.000 0.425 157 S N -0.909 114.891 115.700 0.165 0.000 2.632 157 S HA 0.276 4.746 4.470 -0.000 0.000 0.271 157 S C 1.114 175.769 174.600 0.090 0.000 1.260 157 S CA -0.062 58.229 58.200 0.150 0.000 1.010 157 S CB 1.379 64.591 63.200 0.019 0.000 0.965 157 S HN 0.915 nan 8.310 nan 0.000 0.534 158 S N 1.026 116.779 115.700 0.089 0.000 2.423 158 S HA -0.214 4.256 4.470 -0.000 0.000 0.238 158 S C 0.739 175.354 174.600 0.025 0.000 1.028 158 S CA 1.703 59.935 58.200 0.054 0.000 1.000 158 S CB -0.810 62.422 63.200 0.054 0.000 0.797 158 S HN 0.815 nan 8.310 nan 0.000 0.487 159 D N 1.342 121.750 120.400 0.013 0.000 2.197 159 D HA 0.075 4.715 4.640 -0.000 0.000 0.212 159 D C 2.030 178.320 176.300 -0.017 0.000 0.963 159 D CA 0.937 54.932 54.000 -0.008 0.000 0.864 159 D CB -0.508 40.281 40.800 -0.019 0.000 1.009 159 D HN 0.525 nan 8.370 nan 0.000 0.479 160 E N 0.657 120.849 120.200 -0.013 0.000 2.153 160 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 160 E C 1.867 178.452 176.600 -0.025 0.000 0.988 160 E CA 0.790 57.179 56.400 -0.018 0.000 0.811 160 E CB 0.110 29.812 29.700 0.003 0.000 0.746 160 E HN 0.201 nan 8.360 nan 0.000 0.466 161 K N 1.066 121.464 120.400 -0.003 0.000 1.991 161 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 161 K C 2.222 178.803 176.600 -0.032 0.000 1.045 161 K CA 0.614 56.895 56.287 -0.011 0.000 0.937 161 K CB 0.014 32.528 32.500 0.023 0.000 0.720 161 K HN -0.116 nan 8.250 nan 0.000 0.438 162 R N 0.669 121.158 120.500 -0.018 0.000 2.185 162 R HA -0.210 4.130 4.340 -0.000 0.000 0.247 162 R C 2.035 178.309 176.300 -0.045 0.000 1.159 162 R CA 1.988 58.074 56.100 -0.023 0.000 0.988 162 R CB -0.096 30.195 30.300 -0.014 0.000 0.871 162 R HN 0.369 nan 8.270 nan 0.000 0.458 163 E N 0.311 120.474 120.200 -0.061 0.000 2.051 163 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 163 E C 1.870 178.384 176.600 -0.143 0.000 0.979 163 E CA 0.706 57.053 56.400 -0.089 0.000 0.803 163 E CB -0.366 29.285 29.700 -0.081 0.000 0.761 163 E HN 0.177 nan 8.360 nan 0.000 0.451 164 L N 0.377 121.497 121.223 -0.172 0.000 1.989 164 L HA -0.118 4.222 4.340 -0.000 0.000 0.211 164 L C 2.241 179.009 176.870 -0.171 0.000 1.071 164 L CA 1.559 56.239 54.840 -0.266 0.000 0.749 164 L CB -0.519 41.341 42.059 -0.330 0.000 0.890 164 L HN 0.286 nan 8.230 nan 0.000 0.431 165 L N -0.349 120.819 121.223 -0.091 0.000 2.189 165 L HA -0.274 4.066 4.340 -0.000 0.000 0.214 165 L C 2.488 179.345 176.870 -0.023 0.000 1.097 165 L CA 1.819 56.640 54.840 -0.033 0.000 0.764 165 L CB -0.818 41.230 42.059 -0.019 0.000 0.900 165 L HN 0.480 nan 8.230 nan 0.000 0.436 166 K N -0.681 119.688 120.400 -0.051 0.000 2.276 166 K HA -0.007 4.313 4.320 -0.000 0.000 0.198 166 K C 1.664 178.231 176.600 -0.055 0.000 1.052 166 K CA -0.006 56.258 56.287 -0.039 0.000 0.984 166 K CB 0.408 32.884 32.500 -0.041 0.000 0.836 166 K HN 0.068 nan 8.250 nan 0.000 0.490 167 R N -0.278 120.146 120.500 -0.125 0.000 2.320 167 R HA 0.043 4.383 4.340 -0.000 0.000 0.211 167 R C 0.226 176.390 176.300 -0.227 0.000 0.931 167 R CA 0.461 56.447 56.100 -0.190 0.000 1.071 167 R CB 0.012 30.148 30.300 -0.273 0.000 1.025 167 R HN 0.359 nan 8.270 nan 0.000 0.495 168 Y N 0.590 120.856 120.300 -0.058 0.000 2.717 168 Y HA 0.115 4.665 4.550 -0.000 0.000 0.250 168 Y C 0.392 176.273 175.900 -0.032 0.000 1.149 168 Y CA -0.736 57.337 58.100 -0.045 0.000 1.211 168 Y CB 0.679 39.101 38.460 -0.063 0.000 1.289 168 Y HN -0.015 nan 8.280 nan 0.000 0.552 169 R N -0.383 120.178 120.500 0.101 0.000 3.722 169 R HA -0.244 4.096 4.340 -0.000 0.000 0.284 169 R C -0.962 175.367 176.300 0.048 0.000 1.165 169 R CA 0.614 56.746 56.100 0.054 0.000 0.779 169 R CB -3.024 27.302 30.300 0.043 0.000 1.179 169 R HN 0.418 nan 8.270 nan 0.000 0.491 170 L N 1.021 122.280 121.223 0.059 0.000 2.436 170 L HA 0.263 4.603 4.340 -0.000 0.000 0.265 170 L C 1.148 178.034 176.870 0.027 0.000 1.168 170 L CA -0.190 54.676 54.840 0.043 0.000 0.815 170 L CB 0.383 42.474 42.059 0.052 0.000 1.109 170 L HN 0.072 nan 8.230 nan 0.000 0.462 171 K N 1.059 121.472 120.400 0.022 0.000 2.098 171 K HA 0.141 4.461 4.320 -0.000 0.000 0.257 171 K C 0.763 177.376 176.600 0.022 0.000 0.999 171 K CA -0.557 55.741 56.287 0.019 0.000 0.924 171 K CB 1.068 33.578 32.500 0.016 0.000 1.028 171 K HN 0.486 nan 8.250 nan 0.000 0.466 172 E N 0.623 120.835 120.200 0.021 0.000 2.085 172 E HA -0.244 4.105 4.350 -0.000 0.000 0.194 172 E C 1.916 178.532 176.600 0.027 0.000 0.994 172 E CA 1.834 58.249 56.400 0.025 0.000 0.801 172 E CB -0.071 29.643 29.700 0.024 0.000 0.743 172 E HN 0.683 nan 8.360 nan 0.000 0.453 173 S N 1.029 116.743 115.700 0.023 0.000 2.423 173 S HA -0.271 4.199 4.470 -0.000 0.000 0.238 173 S C 1.662 176.276 174.600 0.024 0.000 1.028 173 S CA 1.306 59.519 58.200 0.022 0.000 1.000 173 S CB -0.312 62.898 63.200 0.017 0.000 0.797 173 S HN 0.295 nan 8.310 nan 0.000 0.487 174 Q N 0.270 120.084 119.800 0.024 0.000 2.280 174 Q HA 0.342 4.682 4.340 -0.000 0.000 0.202 174 Q C -0.564 175.454 176.000 0.029 0.000 0.903 174 Q CA -0.208 55.608 55.803 0.022 0.000 0.948 174 Q CB 0.173 28.921 28.738 0.016 0.000 1.058 174 Q HN 0.405 nan 8.270 nan 0.000 0.493 175 L N 1.985 123.233 121.223 0.042 0.000 2.325 175 L HA 0.418 4.758 4.340 -0.000 0.000 0.279 175 L C -2.256 174.652 176.870 0.064 0.000 1.054 175 L CA -2.169 52.708 54.840 0.062 0.000 0.804 175 L CB 0.928 43.032 42.059 0.076 0.000 1.200 175 L HN -0.094 nan 8.230 nan 0.000 0.436 176 P HA 0.168 nan 4.420 nan 0.000 0.263 176 P C -0.708 176.639 177.300 0.079 0.000 1.195 176 P CA 0.136 63.281 63.100 0.074 0.000 0.762 176 P CB 0.436 32.190 31.700 0.090 0.000 0.799 177 R N 2.718 123.255 120.500 0.062 0.000 2.674 177 R HA 0.742 5.081 4.340 -0.000 0.000 0.266 177 R C -0.159 176.175 176.300 0.057 0.000 1.016 177 R CA -1.048 55.087 56.100 0.059 0.000 1.062 177 R CB 1.429 31.756 30.300 0.044 0.000 1.142 177 R HN 0.421 nan 8.270 nan 0.000 0.517 178 I N 0.593 121.194 120.570 0.053 0.000 2.608 178 I HA 0.159 4.329 4.170 -0.000 0.000 0.295 178 I C -0.728 175.404 176.117 0.026 0.000 1.049 178 I CA -0.882 60.443 61.300 0.041 0.000 1.063 178 I CB 2.046 40.074 38.000 0.047 0.000 1.248 178 I HN 0.367 nan 8.210 nan 0.000 0.424 179 Q N 5.942 125.750 119.800 0.014 0.000 2.286 179 Q HA 0.187 4.527 4.340 -0.000 0.000 0.257 179 Q C 0.773 176.776 176.000 0.005 0.000 0.941 179 Q CA 0.020 55.829 55.803 0.009 0.000 0.912 179 Q CB 1.397 30.136 28.738 0.002 0.000 1.192 179 Q HN 0.654 nan 8.270 nan 0.000 0.410 180 R N 2.366 122.873 120.500 0.012 0.000 2.153 180 R HA -0.240 4.100 4.340 -0.000 0.000 0.252 180 R C 1.317 177.625 176.300 0.013 0.000 1.158 180 R CA 2.037 58.147 56.100 0.017 0.000 0.975 180 R CB 0.021 30.334 30.300 0.022 0.000 0.871 180 R HN 0.679 nan 8.270 nan 0.000 0.450 181 A N 0.087 122.909 122.820 0.004 0.000 2.275 181 A HA 0.004 4.324 4.320 -0.000 0.000 0.212 181 A C 0.163 177.728 177.584 -0.032 0.000 1.201 181 A CA -0.162 51.872 52.037 -0.006 0.000 0.843 181 A CB -0.025 18.973 19.000 -0.004 0.000 0.873 181 A HN 0.313 nan 8.150 nan 0.000 0.492 182 D N 0.779 121.159 120.400 -0.033 0.000 2.472 182 D HA 0.040 4.680 4.640 -0.000 0.000 0.248 182 D C -1.417 174.831 176.300 -0.086 0.000 1.174 182 D CA -1.251 52.717 54.000 -0.053 0.000 0.883 182 D CB 1.009 41.783 40.800 -0.043 0.000 1.149 182 D HN 0.001 nan 8.370 nan 0.000 0.488 183 P HA -0.246 nan 4.420 nan 0.000 0.222 183 P C 1.525 178.733 177.300 -0.154 0.000 1.157 183 P CA 0.869 63.880 63.100 -0.149 0.000 0.905 183 P CB 0.299 31.911 31.700 -0.147 0.000 0.792 184 V N -0.630 119.180 119.914 -0.174 0.000 2.302 184 V HA -0.159 3.961 4.120 -0.000 0.000 0.243 184 V C 2.477 178.495 176.094 -0.125 0.000 1.036 184 V CA 1.979 64.144 62.300 -0.224 0.000 1.020 184 V CB -1.660 29.863 31.823 -0.500 0.000 0.657 184 V HN 0.095 nan 8.190 nan 0.000 0.453 185 A N -0.149 122.593 122.820 -0.129 0.000 1.958 185 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 185 A C 2.203 179.788 177.584 0.002 0.000 1.178 185 A CA 2.146 54.150 52.037 -0.055 0.000 0.642 185 A CB -0.619 18.360 19.000 -0.035 0.000 0.816 185 A HN 0.517 nan 8.150 nan 0.000 0.453 186 L N -2.608 118.614 121.223 -0.002 0.000 2.005 186 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 186 L C 2.548 179.496 176.870 0.131 0.000 1.072 186 L CA 1.885 56.754 54.840 0.048 0.000 0.744 186 L CB -0.805 41.200 42.059 -0.090 0.000 0.895 186 L HN 0.578 nan 8.230 nan 0.000 0.433 187 Y N 0.495 120.739 120.300 -0.094 0.000 2.283 187 Y HA -0.256 4.294 4.550 -0.000 0.000 0.285 187 Y C 2.009 177.925 175.900 0.027 0.000 1.176 187 Y CA 1.516 59.592 58.100 -0.040 0.000 1.229 187 Y CB 0.029 38.414 38.460 -0.125 0.000 0.975 187 Y HN 0.096 nan 8.280 nan 0.000 0.537 188 L N -1.520 119.746 121.223 0.071 0.000 2.701 188 L HA 0.316 4.656 4.340 -0.000 0.000 0.238 188 L C 1.462 178.313 176.870 -0.031 0.000 1.106 188 L CA 0.464 55.294 54.840 -0.016 0.000 0.898 188 L CB 0.115 42.198 42.059 0.041 0.000 1.188 188 L HN 0.278 nan 8.230 nan 0.000 0.508 189 G N 1.423 110.236 108.800 0.021 0.000 2.212 189 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.255 189 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.255 189 G C 0.069 174.967 174.900 -0.003 0.000 1.062 189 G CA -0.436 44.674 45.100 0.017 0.000 0.815 189 G HN 0.034 nan 8.290 nan 0.000 0.497 190 L N -0.526 120.701 121.223 0.007 0.000 2.499 190 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 190 L C 0.911 177.789 176.870 0.014 0.000 1.234 190 L CA 0.987 55.831 54.840 0.007 0.000 0.839 190 L CB 0.614 42.684 42.059 0.018 0.000 1.104 190 L HN 0.468 nan 8.230 nan 0.000 0.500 191 K N 0.452 120.861 120.400 0.015 0.000 2.331 191 K HA 0.391 4.711 4.320 -0.000 0.000 0.238 191 K C -0.432 176.182 176.600 0.024 0.000 1.058 191 K CA -1.121 55.177 56.287 0.018 0.000 0.871 191 K CB 1.370 33.877 32.500 0.012 0.000 1.292 191 K HN 0.272 nan 8.250 nan 0.000 0.470 192 R N 0.403 120.917 120.500 0.023 0.000 2.633 192 R HA 0.015 4.355 4.340 -0.000 0.000 0.357 192 R C 0.431 176.748 176.300 0.028 0.000 0.923 192 R CA 1.796 57.911 56.100 0.025 0.000 1.046 192 R CB -1.180 29.133 30.300 0.022 0.000 0.924 192 R HN 0.816 nan 8.270 nan 0.000 0.413 193 G N 2.677 111.496 108.800 0.032 0.000 2.175 193 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 193 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 193 G C -0.161 174.766 174.900 0.044 0.000 0.982 193 G CA 0.105 45.227 45.100 0.037 0.000 0.641 193 G HN 0.599 nan 8.290 nan 0.000 0.527 194 E N 0.846 121.073 120.200 0.044 0.000 2.129 194 E HA 0.401 4.751 4.350 -0.000 0.000 0.283 194 E C 0.384 177.026 176.600 0.069 0.000 1.080 194 E CA -0.314 56.118 56.400 0.054 0.000 0.867 194 E CB 1.238 30.961 29.700 0.038 0.000 1.056 194 E HN 0.201 nan 8.360 nan 0.000 0.404 195 V N 4.592 124.560 119.914 0.090 0.000 2.607 195 V HA 0.148 4.268 4.120 -0.000 0.000 0.289 195 V C 0.722 176.905 176.094 0.149 0.000 1.053 195 V CA -0.497 61.874 62.300 0.119 0.000 0.996 195 V CB 1.127 33.025 31.823 0.126 0.000 0.995 195 V HN 0.464 nan 8.190 nan 0.000 0.476 196 V N 1.903 121.916 119.914 0.165 0.000 3.406 196 V HA 0.781 4.901 4.120 -0.000 0.000 0.305 196 V C -0.375 175.828 176.094 0.182 0.000 1.136 196 V CA -0.789 61.613 62.300 0.170 0.000 1.011 196 V CB 1.686 33.615 31.823 0.177 0.000 1.221 196 V HN 0.963 nan 8.190 nan 0.000 0.454 197 K N 0.491 120.928 120.400 0.061 0.000 2.525 197 K HA 0.672 4.992 4.320 -0.000 0.000 0.254 197 K C -2.077 174.391 176.600 -0.221 0.000 0.934 197 K CA -0.750 55.405 56.287 -0.221 0.000 0.802 197 K CB 2.119 34.517 32.500 -0.169 0.000 1.295 197 K HN 0.799 nan 8.250 nan 0.000 0.433 198 I N 5.053 125.417 120.570 -0.343 0.000 2.447 198 I HA 0.331 4.501 4.170 -0.000 0.000 0.287 198 I C -0.026 175.953 176.117 -0.229 0.000 1.023 198 I CA -0.663 60.467 61.300 -0.284 0.000 1.083 198 I CB 1.892 39.712 38.000 -0.299 0.000 1.245 198 I HN 0.542 nan 8.210 nan 0.000 0.434 199 I N 6.352 126.818 120.570 -0.172 0.000 2.664 199 I HA 0.152 4.321 4.170 -0.000 0.000 0.291 199 I C 0.802 176.880 176.117 -0.065 0.000 1.120 199 I CA -0.367 60.868 61.300 -0.107 0.000 1.503 199 I CB -0.485 37.469 38.000 -0.076 0.000 1.506 199 I HN 0.605 nan 8.210 nan 0.000 0.621 200 R N 1.732 122.206 120.500 -0.044 0.000 2.590 200 R HA 0.266 4.606 4.340 -0.000 0.000 0.274 200 R C -0.427 175.884 176.300 0.018 0.000 1.061 200 R CA -0.404 55.688 56.100 -0.012 0.000 1.081 200 R CB 0.735 31.043 30.300 0.012 0.000 0.984 200 R HN 0.041 nan 8.270 nan 0.000 0.448 201 K N 1.696 122.096 120.400 0.001 0.000 2.174 201 K HA 0.199 4.519 4.320 -0.000 0.000 0.275 201 K C -0.558 176.044 176.600 0.003 0.000 1.015 201 K CA -0.398 55.891 56.287 0.004 0.000 0.933 201 K CB 1.784 34.279 32.500 -0.007 0.000 1.025 201 K HN 0.667 nan 8.250 nan 0.000 0.463 202 S N 1.017 116.722 115.700 0.007 0.000 2.619 202 S HA 0.066 4.536 4.470 -0.000 0.000 0.280 202 S C 0.405 175.001 174.600 -0.007 0.000 1.150 202 S CA -0.744 57.453 58.200 -0.005 0.000 0.978 202 S CB 0.873 64.074 63.200 0.002 0.000 1.041 202 S HN 0.631 nan 8.310 nan 0.000 0.485 203 E N 2.907 123.097 120.200 -0.017 0.000 2.505 203 E HA -0.011 4.339 4.350 -0.000 0.000 0.197 203 E C 0.235 176.827 176.600 -0.013 0.000 1.111 203 E CA 0.623 57.014 56.400 -0.015 0.000 0.887 203 E CB -0.187 29.502 29.700 -0.018 0.000 0.913 203 E HN 0.576 nan 8.360 nan 0.000 0.517 204 T N -0.012 114.535 114.554 -0.012 0.000 3.286 204 T HA 0.017 4.367 4.350 -0.000 0.000 0.237 204 T C 0.717 175.422 174.700 0.007 0.000 0.969 204 T CA 0.489 62.585 62.100 -0.008 0.000 1.298 204 T CB 0.429 69.284 68.868 -0.021 0.000 1.053 204 T HN 0.233 nan 8.240 nan 0.000 0.402 205 S N 1.138 116.851 115.700 0.021 0.000 2.596 205 S HA 0.581 5.051 4.470 -0.000 0.000 0.318 205 S C 1.528 176.152 174.600 0.040 0.000 1.097 205 S CA -0.032 58.189 58.200 0.036 0.000 1.080 205 S CB 1.265 64.499 63.200 0.057 0.000 0.991 205 S HN 0.493 nan 8.310 nan 0.000 0.471 206 G N 4.129 112.945 108.800 0.026 0.000 2.873 206 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.233 206 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.233 206 G C 0.563 175.482 174.900 0.032 0.000 1.124 206 G CA 0.958 46.071 45.100 0.022 0.000 0.747 206 G HN 0.787 nan 8.290 nan 0.000 0.644 207 R N -1.543 118.985 120.500 0.045 0.000 2.637 207 R HA 0.576 4.916 4.340 -0.000 0.000 0.291 207 R C -1.647 174.723 176.300 0.117 0.000 0.963 207 R CA -0.807 55.325 56.100 0.054 0.000 0.901 207 R CB 2.022 32.335 30.300 0.022 0.000 1.160 207 R HN 0.274 nan 8.270 nan 0.000 0.457 208 Y N 0.552 120.833 120.300 -0.031 0.000 2.406 208 Y HA 0.534 5.084 4.550 -0.000 0.000 0.340 208 Y C -1.205 174.660 175.900 -0.059 0.000 0.975 208 Y CA -0.814 57.269 58.100 -0.028 0.000 1.056 208 Y CB 1.862 40.306 38.460 -0.026 0.000 1.210 208 Y HN 0.776 nan 8.280 nan 0.000 0.448 209 A N 4.269 126.638 122.820 -0.751 0.000 2.302 209 A HA 0.593 4.913 4.320 -0.000 0.000 0.295 209 A C -0.566 176.450 177.584 -0.945 0.000 1.235 209 A CA -0.179 51.466 52.037 -0.652 0.000 0.876 209 A CB 0.227 19.050 19.000 -0.294 0.000 1.133 209 A HN 0.598 nan 8.150 nan 0.000 0.533 210 S N 1.935 117.193 115.700 -0.737 0.000 2.594 210 S HA 0.677 5.146 4.470 -0.000 0.000 0.296 210 S C -1.399 172.922 174.600 -0.465 0.000 1.124 210 S CA -0.343 57.624 58.200 -0.387 0.000 1.011 210 S CB 0.306 63.515 63.200 0.015 0.000 1.016 210 S HN 0.505 nan 8.310 nan 0.000 0.485 211 Y N 2.741 123.055 120.300 0.024 0.000 2.487 211 Y HA 0.695 5.244 4.550 -0.000 0.000 0.337 211 Y C 0.592 176.532 175.900 0.066 0.000 1.076 211 Y CA -0.976 57.153 58.100 0.049 0.000 1.115 211 Y CB 1.513 40.008 38.460 0.059 0.000 1.235 211 Y HN 0.429 nan 8.280 nan 0.000 0.468 212 R N 2.764 123.398 120.500 0.223 0.000 2.515 212 R HA 0.450 4.790 4.340 -0.000 0.000 0.291 212 R C -1.142 175.240 176.300 0.138 0.000 1.046 212 R CA -0.694 55.500 56.100 0.157 0.000 0.914 212 R CB 2.448 32.824 30.300 0.127 0.000 1.191 212 R HN 0.726 nan 8.270 nan 0.000 0.435 213 I N 0.978 121.614 120.570 0.110 0.000 3.322 213 I HA 0.203 4.373 4.170 -0.000 0.000 0.296 213 I C -0.211 175.947 176.117 0.069 0.000 1.101 213 I CA -0.260 61.091 61.300 0.084 0.000 1.166 213 I CB 1.084 39.124 38.000 0.066 0.000 1.475 213 I HN 0.683 nan 8.210 nan 0.000 0.665 214 C N 4.916 124.249 119.300 0.055 0.000 2.486 214 C HA 0.629 5.089 4.460 -0.000 0.000 0.348 214 C C 0.160 175.171 174.990 0.035 0.000 1.203 214 C CA -0.807 58.237 59.018 0.044 0.000 1.911 214 C CB 1.292 29.055 27.740 0.040 0.000 2.340 214 C HN 0.720 nan 8.230 nan 0.000 0.511 215 M N 0.000 119.618 119.600 0.029 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.315 55.300 0.024 0.000 0.988 215 M CB 0.000 32.613 32.600 0.022 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411