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 2ia2_1_A DATA FIRST_RESID 16 DATA SEQUENCE YVQSLARGLA VIRCFDHRNQ RRTLSDVARA TDLTRATARR FLLTLVELGY DATA SEQUENCE VATDGSAFWL TPRVLELGYS YLSSLSLPEV AQPHLEKLSH KVHESSSVSI DATA SEQUENCE LDGADIVYVA RVPVSRIXTV GITIGTRLPA YATSXGRVLL AGLPDDELDA DATA SEQUENCE YLEKLDIQRL TERTITARDE LKAAILAVRA DGICVLDQEL EAGLRSXAAP DATA SEQUENCE IRGASGLTVA AVNISTPAAR YSLEDLHSDL IPSLRVTATD IEQDLATVNR 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 16 Y HA 0.000 nan 4.550 nan 0.000 0.201 16 Y C 0.000 175.901 175.900 0.002 0.000 1.272 16 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 16 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 17 V N 7.777 127.510 119.914 -0.303 0.000 2.326 17 V HA 0.013 4.134 4.120 0.001 0.000 0.249 17 V C 1.373 177.248 176.094 -0.366 0.000 1.114 17 V CA 0.644 62.808 62.300 -0.227 0.000 1.028 17 V CB 1.001 32.730 31.823 -0.157 0.000 1.170 17 V HN 0.959 nan 8.190 nan 0.000 0.494 18 Q N 2.940 122.659 119.800 -0.134 0.000 2.112 18 Q HA -0.207 4.134 4.340 0.001 0.000 0.206 18 Q C 2.142 178.103 176.000 -0.066 0.000 0.987 18 Q CA 2.348 58.141 55.803 -0.016 0.000 0.858 18 Q CB 0.088 28.918 28.738 0.153 0.000 0.905 18 Q HN 0.761 nan 8.270 nan 0.000 0.420 19 S N 0.292 116.002 115.700 0.016 0.000 2.383 19 S HA -0.126 4.344 4.470 0.001 0.000 0.227 19 S C 1.658 176.242 174.600 -0.027 0.000 1.026 19 S CA 0.929 59.213 58.200 0.141 0.000 0.981 19 S CB -0.262 63.099 63.200 0.268 0.000 0.818 19 S HN 0.374 nan 8.310 nan 0.000 0.472 20 L N 2.169 123.336 121.223 -0.094 0.000 1.994 20 L HA 0.004 4.345 4.340 0.001 0.000 0.208 20 L C 2.388 179.137 176.870 -0.202 0.000 1.071 20 L CA 2.050 56.809 54.840 -0.135 0.000 0.745 20 L CB -1.310 40.659 42.059 -0.150 0.000 0.892 20 L HN 0.232 nan 8.230 nan 0.000 0.431 21 A N -0.228 122.437 122.820 -0.259 0.000 1.873 21 A HA -0.288 4.032 4.320 0.001 0.000 0.218 21 A C 2.427 179.872 177.584 -0.231 0.000 1.193 21 A CA 2.290 54.200 52.037 -0.212 0.000 0.629 21 A CB -0.660 18.247 19.000 -0.157 0.000 0.826 21 A HN 0.543 nan 8.150 nan 0.000 0.447 22 R N -1.179 119.106 120.500 -0.358 0.000 2.073 22 R HA -0.097 4.244 4.340 0.001 0.000 0.234 22 R C 2.461 178.363 176.300 -0.664 0.000 1.134 22 R CA 1.183 56.914 56.100 -0.614 0.000 0.952 22 R CB -0.778 28.881 30.300 -1.069 0.000 0.850 22 R HN 0.546 nan 8.270 nan 0.000 0.433 23 G N 1.251 109.694 108.800 -0.594 0.000 2.442 23 G HA2 -0.238 3.722 3.960 0.001 0.000 0.219 23 G HA3 -0.238 3.722 3.960 0.001 0.000 0.219 23 G C 1.441 176.243 174.900 -0.163 0.000 1.141 23 G CA 0.615 45.563 45.100 -0.253 0.000 0.763 23 G HN 0.134 nan 8.290 nan 0.000 0.554 24 L N 0.523 121.647 121.223 -0.166 0.000 2.093 24 L HA 0.001 4.341 4.340 0.001 0.000 0.208 24 L C 3.381 180.197 176.870 -0.090 0.000 1.085 24 L CA 0.893 55.663 54.840 -0.116 0.000 0.755 24 L CB -0.380 41.614 42.059 -0.107 0.000 0.904 24 L HN 0.297 nan 8.230 nan 0.000 0.435 25 A N -0.312 122.433 122.820 -0.126 0.000 1.972 25 A HA -0.127 4.193 4.320 0.001 0.000 0.219 25 A C 2.339 179.867 177.584 -0.093 0.000 1.169 25 A CA 1.550 53.524 52.037 -0.105 0.000 0.635 25 A CB -0.702 18.221 19.000 -0.128 0.000 0.810 25 A HN 0.195 nan 8.150 nan 0.000 0.446 26 V N 0.178 120.031 119.914 -0.100 0.000 2.343 26 V HA -0.264 3.857 4.120 0.001 0.000 0.247 26 V C 2.404 178.574 176.094 0.126 0.000 1.051 26 V CA 2.021 64.302 62.300 -0.032 0.000 1.036 26 V CB -0.643 31.176 31.823 -0.006 0.000 0.654 26 V HN 0.582 nan 8.190 nan 0.000 0.451 27 I N -0.535 120.109 120.570 0.124 0.000 2.226 27 I HA -0.192 3.979 4.170 0.001 0.000 0.245 27 I C 2.654 178.916 176.117 0.242 0.000 1.100 27 I CA 1.291 62.721 61.300 0.218 0.000 1.374 27 I CB -0.411 37.620 38.000 0.052 0.000 1.057 27 I HN 0.204 nan 8.210 nan 0.000 0.413 28 R N 0.586 121.140 120.500 0.089 0.000 2.237 28 R HA -0.121 4.219 4.340 0.001 0.000 0.219 28 R C 2.287 178.598 176.300 0.019 0.000 1.080 28 R CA 1.381 57.517 56.100 0.060 0.000 0.995 28 R CB -0.966 29.340 30.300 0.009 0.000 0.875 28 R HN 0.584 nan 8.270 nan 0.000 0.462 29 C N -0.430 118.820 119.300 -0.083 0.000 2.522 29 C HA 0.177 4.637 4.460 0.001 0.000 0.271 29 C C 0.874 175.638 174.990 -0.376 0.000 1.425 29 C CA -0.964 57.902 59.018 -0.253 0.000 1.751 29 C CB -1.484 26.050 27.740 -0.343 0.000 1.775 29 C HN 0.011 nan 8.230 nan 0.000 0.557 30 F N 3.501 123.477 119.950 0.042 0.000 2.412 30 F HA 0.543 5.071 4.527 0.001 0.000 0.348 30 F C 0.557 176.391 175.800 0.057 0.000 1.102 30 F CA 0.172 58.209 58.000 0.062 0.000 1.196 30 F CB 0.606 39.659 39.000 0.088 0.000 1.144 30 F HN 0.427 nan 8.300 nan 0.000 0.541 31 D N -1.073 119.450 120.400 0.206 0.000 3.145 31 D HA 0.093 4.734 4.640 0.001 0.000 0.345 31 D C 0.464 176.853 176.300 0.148 0.000 1.391 31 D CA -0.564 53.532 54.000 0.160 0.000 0.930 31 D CB -0.016 40.854 40.800 0.116 0.000 1.451 31 D HN 0.410 nan 8.370 nan 0.000 0.555 32 H N -0.797 118.311 119.070 0.063 0.000 2.353 32 H HA 0.011 4.568 4.556 0.001 0.000 0.300 32 H C 1.666 177.020 175.328 0.045 0.000 1.090 32 H CA 2.569 58.646 56.048 0.048 0.000 1.327 32 H CB 0.346 30.127 29.762 0.033 0.000 1.383 32 H HN 0.104 nan 8.280 nan 0.000 0.508 33 R N -0.028 120.471 120.500 -0.002 0.000 2.275 33 R HA 0.176 4.517 4.340 0.001 0.000 0.199 33 R C 0.033 176.308 176.300 -0.041 0.000 0.989 33 R CA 0.715 56.784 56.100 -0.052 0.000 1.016 33 R CB -0.416 29.911 30.300 0.044 0.000 0.918 33 R HN 0.530 nan 8.270 nan 0.000 0.473 34 N N 0.643 119.346 118.700 0.005 0.000 2.750 34 N HA 0.161 4.902 4.740 0.001 0.000 0.253 34 N C -0.070 175.530 175.510 0.150 0.000 1.408 34 N CA -0.102 52.974 53.050 0.044 0.000 0.780 34 N CB 1.529 40.017 38.487 0.002 0.000 1.191 34 N HN 0.339 nan 8.380 nan 0.000 0.511 35 Q N 0.220 120.094 119.800 0.122 0.000 2.137 35 Q HA 0.116 4.457 4.340 0.001 0.000 0.198 35 Q C 0.203 176.383 176.000 0.300 0.000 0.960 35 Q CA 0.840 56.744 55.803 0.168 0.000 0.847 35 Q CB 0.569 29.326 28.738 0.032 0.000 0.915 35 Q HN 0.261 nan 8.270 nan 0.000 0.448 36 R N 0.262 120.926 120.500 0.272 0.000 2.750 36 R HA 0.571 4.911 4.340 0.001 0.000 0.281 36 R C -0.705 175.822 176.300 0.378 0.000 0.972 36 R CA -0.560 55.770 56.100 0.384 0.000 0.912 36 R CB 2.038 32.467 30.300 0.215 0.000 1.187 36 R HN -0.046 nan 8.270 nan 0.000 0.464 37 R N 0.158 120.964 120.500 0.510 0.000 2.698 37 R HA 0.301 4.642 4.340 0.001 0.000 0.275 37 R C -0.466 176.074 176.300 0.400 0.000 1.001 37 R CA -0.764 55.537 56.100 0.335 0.000 0.896 37 R CB 2.462 32.860 30.300 0.162 0.000 1.218 37 R HN 0.748 nan 8.270 nan 0.000 0.462 38 T N -0.715 114.002 114.554 0.271 0.000 2.828 38 T HA 0.095 4.445 4.350 0.001 0.000 0.290 38 T C 1.301 176.190 174.700 0.315 0.000 1.019 38 T CA -0.764 61.517 62.100 0.302 0.000 1.031 38 T CB 0.749 69.723 68.868 0.177 0.000 1.001 38 T HN 0.434 nan 8.240 nan 0.000 0.531 39 L N 1.518 122.970 121.223 0.381 0.000 1.997 39 L HA -0.138 4.203 4.340 0.001 0.000 0.216 39 L C 2.672 179.589 176.870 0.078 0.000 1.074 39 L CA 2.150 57.097 54.840 0.179 0.000 0.763 39 L CB -1.413 40.773 42.059 0.212 0.000 0.890 39 L HN 0.858 nan 8.230 nan 0.000 0.434 40 S N -0.979 114.773 115.700 0.087 0.000 2.382 40 S HA -0.208 4.263 4.470 0.001 0.000 0.228 40 S C 1.658 176.276 174.600 0.029 0.000 1.027 40 S CA 1.343 59.572 58.200 0.048 0.000 0.991 40 S CB -0.478 62.751 63.200 0.048 0.000 0.823 40 S HN 0.647 nan 8.310 nan 0.000 0.469 41 D N 0.814 121.239 120.400 0.041 0.000 2.149 41 D HA -0.037 4.604 4.640 0.001 0.000 0.201 41 D C 1.770 178.048 176.300 -0.036 0.000 0.972 41 D CA 0.564 54.570 54.000 0.011 0.000 0.835 41 D CB -0.049 40.770 40.800 0.032 0.000 0.966 41 D HN 0.144 nan 8.370 nan 0.000 0.476 42 V N 0.627 120.516 119.914 -0.041 0.000 2.358 42 V HA -0.191 3.930 4.120 0.001 0.000 0.246 42 V C 2.526 178.569 176.094 -0.083 0.000 1.047 42 V CA 1.648 63.879 62.300 -0.114 0.000 1.035 42 V CB -0.836 30.912 31.823 -0.125 0.000 0.658 42 V HN 0.301 nan 8.190 nan 0.000 0.452 43 A N 0.026 122.821 122.820 -0.042 0.000 1.865 43 A HA -0.300 4.021 4.320 0.001 0.000 0.217 43 A C 2.420 179.988 177.584 -0.028 0.000 1.191 43 A CA 2.286 54.310 52.037 -0.022 0.000 0.623 43 A CB -0.665 18.335 19.000 0.000 0.000 0.826 43 A HN 0.455 nan 8.150 nan 0.000 0.444 44 R N -0.523 119.962 120.500 -0.025 0.000 2.091 44 R HA -0.154 4.186 4.340 0.001 0.000 0.238 44 R C 2.223 178.499 176.300 -0.041 0.000 1.136 44 R CA 1.523 57.608 56.100 -0.025 0.000 0.959 44 R CB -0.391 29.898 30.300 -0.018 0.000 0.856 44 R HN 0.478 nan 8.270 nan 0.000 0.437 45 A N -0.334 122.447 122.820 -0.065 0.000 2.066 45 A HA -0.081 4.239 4.320 0.001 0.000 0.218 45 A C 1.702 179.237 177.584 -0.082 0.000 1.157 45 A CA 1.640 53.627 52.037 -0.083 0.000 0.670 45 A CB -0.185 18.735 19.000 -0.132 0.000 0.804 45 A HN 0.581 nan 8.150 nan 0.000 0.453 46 T N -5.185 109.322 114.554 -0.078 0.000 3.084 46 T HA 0.270 4.621 4.350 0.001 0.000 0.270 46 T C -0.053 174.614 174.700 -0.055 0.000 1.008 46 T CA 0.480 62.532 62.100 -0.079 0.000 0.900 46 T CB 0.128 68.936 68.868 -0.101 0.000 1.084 46 T HN 0.282 nan 8.240 nan 0.000 0.538 47 D N 0.772 121.149 120.400 -0.039 0.000 2.870 47 D HA -0.107 4.534 4.640 0.001 0.000 0.228 47 D C -0.062 176.231 176.300 -0.012 0.000 1.147 47 D CA 0.500 54.486 54.000 -0.023 0.000 0.757 47 D CB -1.595 39.191 40.800 -0.023 0.000 1.091 47 D HN 0.497 nan 8.370 nan 0.000 0.429 48 L N -0.773 120.445 121.223 -0.008 0.000 2.341 48 L HA 0.592 4.933 4.340 0.001 0.000 0.267 48 L C 1.404 178.286 176.870 0.021 0.000 1.022 48 L CA -0.592 54.258 54.840 0.017 0.000 0.844 48 L CB 1.295 43.374 42.059 0.034 0.000 1.436 48 L HN 0.029 nan 8.230 nan 0.000 0.483 49 T N -3.672 110.903 114.554 0.036 0.000 2.949 49 T HA 0.390 4.740 4.350 0.001 0.000 0.287 49 T C 0.862 175.578 174.700 0.027 0.000 1.034 49 T CA -0.781 61.335 62.100 0.027 0.000 1.018 49 T CB 1.604 70.487 68.868 0.026 0.000 1.135 49 T HN 0.443 nan 8.240 nan 0.000 0.532 50 R N 0.226 120.739 120.500 0.021 0.000 2.091 50 R HA -0.066 4.275 4.340 0.001 0.000 0.238 50 R C 2.709 179.016 176.300 0.013 0.000 1.136 50 R CA 1.515 57.627 56.100 0.020 0.000 0.959 50 R CB -0.956 29.361 30.300 0.027 0.000 0.856 50 R HN 0.796 nan 8.270 nan 0.000 0.437 51 A N 0.781 123.607 122.820 0.010 0.000 1.898 51 A HA -0.172 4.148 4.320 0.001 0.000 0.216 51 A C 2.318 179.888 177.584 -0.023 0.000 1.181 51 A CA 2.022 54.055 52.037 -0.007 0.000 0.620 51 A CB -0.886 18.111 19.000 -0.006 0.000 0.819 51 A HN 0.527 nan 8.150 nan 0.000 0.442 52 T N -2.067 112.498 114.554 0.017 0.000 2.770 52 T HA 0.119 4.470 4.350 0.001 0.000 0.263 52 T C 2.047 176.825 174.700 0.129 0.000 1.039 52 T CA 1.538 63.670 62.100 0.054 0.000 1.142 52 T CB -0.751 68.216 68.868 0.166 0.000 0.868 52 T HN 0.565 nan 8.240 nan 0.000 0.435 53 A N 2.292 125.198 122.820 0.144 0.000 1.917 53 A HA -0.147 4.173 4.320 0.001 0.000 0.219 53 A C 2.527 180.124 177.584 0.021 0.000 1.182 53 A CA 2.050 54.171 52.037 0.141 0.000 0.633 53 A CB -0.934 18.080 19.000 0.022 0.000 0.819 53 A HN 0.574 nan 8.150 nan 0.000 0.448 54 R N -0.461 120.009 120.500 -0.049 0.000 2.083 54 R HA -0.176 4.165 4.340 0.001 0.000 0.237 54 R C 2.413 178.640 176.300 -0.121 0.000 1.137 54 R CA 1.755 57.802 56.100 -0.089 0.000 0.951 54 R CB -0.305 29.974 30.300 -0.035 0.000 0.851 54 R HN 0.553 nan 8.270 nan 0.000 0.434 55 R N -0.644 119.734 120.500 -0.205 0.000 2.083 55 R HA -0.161 4.180 4.340 0.001 0.000 0.237 55 R C 2.268 178.342 176.300 -0.376 0.000 1.137 55 R CA 2.095 57.989 56.100 -0.344 0.000 0.951 55 R CB -0.424 29.549 30.300 -0.544 0.000 0.851 55 R HN 0.271 nan 8.270 nan 0.000 0.434 56 F N 0.680 120.595 119.950 -0.058 0.000 2.113 56 F HA -0.126 4.402 4.527 0.001 0.000 0.297 56 F C 2.350 178.107 175.800 -0.072 0.000 1.103 56 F CA 0.836 58.801 58.000 -0.057 0.000 1.248 56 F CB -0.471 38.494 39.000 -0.058 0.000 0.999 56 F HN -0.084 nan 8.300 nan 0.000 0.475 57 L N -0.088 121.146 121.223 0.019 0.000 2.042 57 L HA -0.257 4.083 4.340 0.001 0.000 0.210 57 L C 2.314 179.165 176.870 -0.033 0.000 1.076 57 L CA 1.292 56.058 54.840 -0.123 0.000 0.749 57 L CB -0.682 41.052 42.059 -0.542 0.000 0.893 57 L HN 0.223 nan 8.230 nan 0.000 0.432 58 L N -1.332 119.876 121.223 -0.025 0.000 2.217 58 L HA -0.135 4.205 4.340 0.001 0.000 0.211 58 L C 2.496 179.377 176.870 0.017 0.000 1.107 58 L CA 0.979 55.832 54.840 0.022 0.000 0.783 58 L CB -0.713 41.351 42.059 0.009 0.000 0.919 58 L HN 0.264 nan 8.230 nan 0.000 0.442 59 T N 0.310 114.869 114.554 0.008 0.000 2.770 59 T HA -0.096 4.255 4.350 0.001 0.000 0.263 59 T C 1.993 176.738 174.700 0.075 0.000 1.039 59 T CA 1.048 63.167 62.100 0.032 0.000 1.142 59 T CB -0.181 68.705 68.868 0.030 0.000 0.868 59 T HN 0.172 nan 8.240 nan 0.000 0.435 60 L N 0.832 122.112 121.223 0.095 0.000 2.083 60 L HA -0.097 4.244 4.340 0.001 0.000 0.209 60 L C 2.665 179.595 176.870 0.100 0.000 1.083 60 L CA 0.820 55.744 54.840 0.139 0.000 0.752 60 L CB -0.812 41.319 42.059 0.119 0.000 0.899 60 L HN 0.131 nan 8.230 nan 0.000 0.433 61 V N 0.009 119.955 119.914 0.052 0.000 2.287 61 V HA -0.342 3.779 4.120 0.001 0.000 0.248 61 V C 2.510 178.600 176.094 -0.007 0.000 1.053 61 V CA 2.182 64.486 62.300 0.007 0.000 1.027 61 V CB -0.450 31.389 31.823 0.025 0.000 0.646 61 V HN 0.488 nan 8.190 nan 0.000 0.447 62 E N -0.101 120.106 120.200 0.012 0.000 2.097 62 E HA -0.231 4.119 4.350 0.001 0.000 0.196 62 E C 2.070 178.666 176.600 -0.006 0.000 1.000 62 E CA 1.451 57.852 56.400 0.001 0.000 0.804 62 E CB -0.182 29.523 29.700 0.009 0.000 0.740 62 E HN 0.572 nan 8.360 nan 0.000 0.454 63 L N -1.052 120.188 121.223 0.028 0.000 2.465 63 L HA 0.059 4.400 4.340 0.001 0.000 0.224 63 L C 1.599 178.367 176.870 -0.170 0.000 1.145 63 L CA 0.578 55.424 54.840 0.010 0.000 0.834 63 L CB -0.066 42.120 42.059 0.213 0.000 0.944 63 L HN 0.507 nan 8.230 nan 0.000 0.451 64 G N -1.379 107.340 108.800 -0.136 0.000 2.157 64 G HA2 -0.333 3.628 3.960 0.001 0.000 0.239 64 G HA3 -0.333 3.628 3.960 0.001 0.000 0.239 64 G C 0.451 175.189 174.900 -0.271 0.000 0.982 64 G CA 0.202 45.173 45.100 -0.216 0.000 0.650 64 G HN 0.378 nan 8.290 nan 0.000 0.527 65 Y N -0.609 119.662 120.300 -0.048 0.000 2.490 65 Y HA 0.462 5.012 4.550 0.001 0.000 0.285 65 Y C 1.504 177.339 175.900 -0.109 0.000 1.117 65 Y CA 0.686 58.753 58.100 -0.055 0.000 1.262 65 Y CB 0.766 39.210 38.460 -0.028 0.000 1.043 65 Y HN 0.207 nan 8.280 nan 0.000 0.553 66 V N -0.220 119.692 119.914 -0.002 0.000 2.823 66 V HA 0.793 4.914 4.120 0.001 0.000 0.312 66 V C -0.435 175.491 176.094 -0.281 0.000 1.072 66 V CA -1.180 61.025 62.300 -0.158 0.000 0.937 66 V CB 1.625 33.408 31.823 -0.066 0.000 1.013 66 V HN 0.056 nan 8.190 nan 0.000 0.430 67 A N 2.163 124.601 122.820 -0.637 0.000 2.386 67 A HA 0.964 5.285 4.320 0.001 0.000 0.308 67 A C -0.425 176.356 177.584 -1.339 0.000 1.128 67 A CA -0.594 50.936 52.037 -0.846 0.000 0.789 67 A CB 2.213 20.749 19.000 -0.773 0.000 1.325 67 A HN 0.805 nan 8.150 nan 0.000 0.437 68 T N -0.837 113.112 114.554 -1.007 0.000 2.894 68 T HA 0.485 4.835 4.350 0.001 0.000 0.309 68 T C -1.194 173.270 174.700 -0.394 0.000 1.208 68 T CA 0.119 61.680 62.100 -0.898 0.000 1.016 68 T CB 1.437 69.848 68.868 -0.762 0.000 1.192 68 T HN 0.755 nan 8.240 nan 0.000 0.491 69 D N 0.682 121.003 120.400 -0.132 0.000 2.440 69 D HA 0.349 4.989 4.640 0.001 0.000 0.216 69 D C 1.404 177.661 176.300 -0.072 0.000 1.150 69 D CA 0.621 54.639 54.000 0.029 0.000 0.832 69 D CB -0.015 40.898 40.800 0.188 0.000 0.992 69 D HN 1.041 nan 8.370 nan 0.000 0.502 70 G N 0.190 108.870 108.800 -0.199 0.000 2.284 70 G HA2 -0.350 3.611 3.960 0.001 0.000 0.230 70 G HA3 -0.350 3.611 3.960 0.001 0.000 0.230 70 G C 1.188 175.988 174.900 -0.167 0.000 1.021 70 G CA 0.673 45.680 45.100 -0.156 0.000 0.619 70 G HN 0.741 nan 8.290 nan 0.000 0.510 71 S N -0.689 114.911 115.700 -0.167 0.000 2.830 71 S HA 0.753 5.223 4.470 0.001 0.000 0.249 71 S C 1.061 175.609 174.600 -0.086 0.000 1.084 71 S CA 1.374 59.525 58.200 -0.082 0.000 0.852 71 S CB 0.367 63.566 63.200 -0.001 0.000 0.802 71 S HN 1.912 nan 8.310 nan 0.000 0.481 72 A N 1.058 123.836 122.820 -0.069 0.000 2.294 72 A HA 0.802 5.122 4.320 0.001 0.000 0.330 72 A C -1.107 176.383 177.584 -0.157 0.000 1.133 72 A CA -0.559 51.534 52.037 0.093 0.000 0.836 72 A CB 0.474 19.631 19.000 0.261 0.000 1.190 72 A HN 0.359 nan 8.150 nan 0.000 0.492 73 F N -0.498 119.632 119.950 0.301 0.000 2.577 73 F HA 0.722 5.250 4.527 0.001 0.000 0.318 73 F C -0.232 175.722 175.800 0.257 0.000 1.065 73 F CA -0.201 57.838 58.000 0.065 0.000 0.929 73 F CB 1.825 40.892 39.000 0.112 0.000 1.237 73 F HN 0.880 nan 8.300 nan 0.000 0.468 74 W N 0.830 122.111 121.300 -0.033 0.000 3.025 74 W HA 0.788 5.449 4.660 0.001 0.000 0.343 74 W C -2.527 173.707 176.519 -0.475 0.000 1.246 74 W CA -1.331 55.785 57.345 -0.383 0.000 1.178 74 W CB 0.489 29.862 29.460 -0.145 0.000 1.463 74 W HN 0.392 nan 8.180 nan 0.000 0.578 75 L N 2.427 123.447 121.223 -0.338 0.000 2.421 75 L HA 0.709 5.049 4.340 0.001 0.000 0.263 75 L C 0.878 177.757 176.870 0.014 0.000 1.122 75 L CA -0.616 54.087 54.840 -0.228 0.000 0.804 75 L CB 1.337 43.287 42.059 -0.183 0.000 1.150 75 L HN 0.641 nan 8.230 nan 0.000 0.457 76 T N -2.989 111.563 114.554 -0.003 0.000 2.950 76 T HA 0.423 4.774 4.350 0.001 0.000 0.288 76 T C -2.015 172.705 174.700 0.034 0.000 1.035 76 T CA -1.871 60.251 62.100 0.037 0.000 1.028 76 T CB 1.739 70.597 68.868 -0.017 0.000 1.109 76 T HN 0.406 nan 8.240 nan 0.000 0.514 77 P HA -0.011 nan 4.420 nan 0.000 0.231 77 P C 1.175 178.485 177.300 0.016 0.000 1.158 77 P CA 0.415 63.521 63.100 0.009 0.000 0.763 77 P CB 0.056 31.756 31.700 0.000 0.000 0.805 78 R N 0.533 121.034 120.500 0.002 0.000 2.189 78 R HA -0.060 4.281 4.340 0.001 0.000 0.223 78 R C 1.710 178.114 176.300 0.172 0.000 1.092 78 R CA 0.810 56.898 56.100 -0.020 0.000 0.989 78 R CB -0.514 29.628 30.300 -0.262 0.000 0.876 78 R HN -0.010 nan 8.270 nan 0.000 0.457 79 V N 1.379 121.441 119.914 0.247 0.000 2.469 79 V HA -0.256 3.864 4.120 0.001 0.000 0.251 79 V C 2.228 178.415 176.094 0.155 0.000 1.064 79 V CA 1.514 63.971 62.300 0.263 0.000 1.066 79 V CB -0.456 31.454 31.823 0.145 0.000 0.667 79 V HN 0.365 nan 8.190 nan 0.000 0.461 80 L N -0.058 121.215 121.223 0.083 0.000 2.265 80 L HA -0.170 4.171 4.340 0.001 0.000 0.215 80 L C 2.498 179.449 176.870 0.136 0.000 1.117 80 L CA 1.342 56.219 54.840 0.062 0.000 0.782 80 L CB -0.706 41.335 42.059 -0.029 0.000 0.914 80 L HN 0.440 nan 8.230 nan 0.000 0.441 81 E N 0.469 120.754 120.200 0.142 0.000 2.333 81 E HA -0.118 4.232 4.350 0.001 0.000 0.198 81 E C 0.760 177.458 176.600 0.164 0.000 1.007 81 E CA 0.482 56.970 56.400 0.147 0.000 0.845 81 E CB -0.098 29.678 29.700 0.126 0.000 0.766 81 E HN 0.516 nan 8.360 nan 0.000 0.507 82 L N 1.102 122.425 121.223 0.167 0.000 2.391 82 L HA 0.168 4.509 4.340 0.001 0.000 0.249 82 L C 1.129 178.049 176.870 0.084 0.000 1.308 82 L CA 0.062 54.972 54.840 0.117 0.000 1.209 82 L CB -0.264 41.834 42.059 0.064 0.000 1.401 82 L HN 0.183 nan 8.230 nan 0.000 0.416 83 G N -0.143 108.702 108.800 0.076 0.000 2.225 83 G HA2 -0.410 3.550 3.960 0.001 0.000 0.254 83 G HA3 -0.410 3.550 3.960 0.001 0.000 0.254 83 G C 0.695 175.454 174.900 -0.236 0.000 0.988 83 G CA 0.468 45.502 45.100 -0.110 0.000 0.625 83 G HN 0.492 nan 8.290 nan 0.000 0.527 84 Y N 2.393 122.630 120.300 -0.106 0.000 2.200 84 Y HA -0.048 4.503 4.550 0.001 0.000 0.290 84 Y C 3.067 178.914 175.900 -0.087 0.000 1.137 84 Y CA 2.854 60.895 58.100 -0.098 0.000 1.163 84 Y CB -0.041 38.401 38.460 -0.030 0.000 0.988 84 Y HN 0.538 nan 8.280 nan 0.000 0.518 85 S N -0.880 114.904 115.700 0.141 0.000 2.481 85 S HA -0.181 4.289 4.470 0.001 0.000 0.231 85 S C 1.522 176.189 174.600 0.111 0.000 0.996 85 S CA 1.046 59.331 58.200 0.142 0.000 0.942 85 S CB -0.936 62.358 63.200 0.157 0.000 0.768 85 S HN 0.723 nan 8.310 nan 0.000 0.520 86 Y N 0.150 120.454 120.300 0.008 0.000 2.558 86 Y HA 0.496 5.046 4.550 0.001 0.000 0.273 86 Y C 1.620 177.488 175.900 -0.054 0.000 1.100 86 Y CA -0.515 57.576 58.100 -0.015 0.000 1.276 86 Y CB -0.333 38.124 38.460 -0.004 0.000 1.196 86 Y HN 0.103 nan 8.280 nan 0.000 0.527 87 L N 1.077 121.839 121.223 -0.769 0.000 2.141 87 L HA -0.117 4.224 4.340 0.001 0.000 0.209 87 L C 2.473 179.139 176.870 -0.340 0.000 1.094 87 L CA 1.616 56.127 54.840 -0.549 0.000 0.763 87 L CB -0.589 41.093 42.059 -0.628 0.000 0.908 87 L HN 0.494 nan 8.230 nan 0.000 0.437 88 S N -1.521 113.959 115.700 -0.368 0.000 2.561 88 S HA -0.073 4.398 4.470 0.001 0.000 0.225 88 S C 1.763 176.307 174.600 -0.092 0.000 0.977 88 S CA 0.612 58.654 58.200 -0.263 0.000 0.926 88 S CB -0.230 62.799 63.200 -0.285 0.000 0.769 88 S HN 0.474 nan 8.310 nan 0.000 0.533 89 S N 0.663 116.333 115.700 -0.050 0.000 2.540 89 S HA 0.371 4.841 4.470 0.001 0.000 0.218 89 S C 0.385 174.994 174.600 0.015 0.000 0.977 89 S CA -0.729 57.476 58.200 0.008 0.000 0.918 89 S CB -0.631 62.597 63.200 0.047 0.000 0.806 89 S HN 0.473 nan 8.310 nan 0.000 0.496 90 L N 3.639 124.860 121.223 -0.003 0.000 2.490 90 L HA 0.193 4.533 4.340 0.001 0.000 0.274 90 L C 1.012 177.887 176.870 0.009 0.000 1.201 90 L CA -0.375 54.472 54.840 0.012 0.000 0.869 90 L CB 0.301 42.359 42.059 -0.002 0.000 1.123 90 L HN 0.397 nan 8.230 nan 0.000 0.484 91 S N 2.640 118.350 115.700 0.017 0.000 2.624 91 S HA 0.148 4.619 4.470 0.001 0.000 0.263 91 S C 0.857 175.465 174.600 0.012 0.000 1.287 91 S CA -0.767 57.440 58.200 0.013 0.000 0.990 91 S CB 1.240 64.450 63.200 0.016 0.000 0.950 91 S HN 0.599 nan 8.310 nan 0.000 0.561 92 L N 1.160 122.388 121.223 0.008 0.000 2.013 92 L HA 0.056 4.397 4.340 0.001 0.000 0.212 92 L C -1.101 175.778 176.870 0.016 0.000 1.073 92 L CA 2.017 56.862 54.840 0.008 0.000 0.753 92 L CB -1.729 40.329 42.059 -0.001 0.000 0.890 92 L HN 0.523 nan 8.230 nan 0.000 0.432 93 P HA -0.157 nan 4.420 nan 0.000 0.216 93 P C 1.244 178.559 177.300 0.026 0.000 1.150 93 P CA 1.664 64.777 63.100 0.022 0.000 0.837 93 P CB -0.049 31.664 31.700 0.023 0.000 0.786 94 E N -0.794 119.420 120.200 0.023 0.000 2.150 94 E HA -0.090 4.261 4.350 0.001 0.000 0.193 94 E C 1.936 178.550 176.600 0.024 0.000 0.985 94 E CA 0.790 57.203 56.400 0.022 0.000 0.814 94 E CB -0.487 29.228 29.700 0.025 0.000 0.752 94 E HN 0.042 nan 8.360 nan 0.000 0.466 95 V N 1.289 121.224 119.914 0.035 0.000 2.307 95 V HA -0.245 3.875 4.120 0.001 0.000 0.245 95 V C 2.300 178.471 176.094 0.129 0.000 1.045 95 V CA 1.850 64.187 62.300 0.062 0.000 1.024 95 V CB -0.611 31.243 31.823 0.051 0.000 0.651 95 V HN 0.317 nan 8.190 nan 0.000 0.449 96 A N -0.727 122.154 122.820 0.101 0.000 1.902 96 A HA -0.288 4.033 4.320 0.001 0.000 0.217 96 A C 2.140 179.782 177.584 0.096 0.000 1.181 96 A CA 2.060 54.170 52.037 0.122 0.000 0.623 96 A CB -0.587 18.448 19.000 0.058 0.000 0.818 96 A HN 0.520 nan 8.150 nan 0.000 0.443 97 Q N 0.280 120.104 119.800 0.041 0.000 2.047 97 Q HA -0.169 4.171 4.340 0.001 0.000 0.211 97 Q C -0.732 175.253 176.000 -0.025 0.000 1.005 97 Q CA 2.963 58.774 55.803 0.012 0.000 0.866 97 Q CB -1.227 27.513 28.738 0.004 0.000 0.938 97 Q HN 0.505 nan 8.270 nan 0.000 0.414 98 P HA -0.150 nan 4.420 nan 0.000 0.220 98 P C 0.564 177.745 177.300 -0.198 0.000 1.148 98 P CA 1.481 64.474 63.100 -0.179 0.000 0.803 98 P CB -0.160 31.374 31.700 -0.277 0.000 0.782 99 H N -0.690 118.379 119.070 -0.003 0.000 2.403 99 H HA 0.101 4.658 4.556 0.001 0.000 0.298 99 H C 2.141 177.467 175.328 -0.003 0.000 1.059 99 H CA 0.827 56.872 56.048 -0.005 0.000 1.363 99 H CB -0.682 29.073 29.762 -0.011 0.000 1.410 99 H HN 0.141 nan 8.280 nan 0.000 0.528 100 L N 0.729 122.015 121.223 0.105 0.000 2.083 100 L HA -0.150 4.191 4.340 0.001 0.000 0.209 100 L C 2.520 179.417 176.870 0.044 0.000 1.083 100 L CA 1.064 55.940 54.840 0.060 0.000 0.752 100 L CB -0.240 41.849 42.059 0.049 0.000 0.899 100 L HN 0.179 nan 8.230 nan 0.000 0.433 101 E N 0.695 120.911 120.200 0.027 0.000 2.077 101 E HA -0.197 4.154 4.350 0.001 0.000 0.193 101 E C 2.150 178.776 176.600 0.044 0.000 0.989 101 E CA 1.178 57.592 56.400 0.023 0.000 0.800 101 E CB -0.089 29.605 29.700 -0.008 0.000 0.746 101 E HN 0.503 nan 8.360 nan 0.000 0.452 102 K N 0.538 120.959 120.400 0.034 0.000 2.057 102 K HA -0.148 4.172 4.320 0.001 0.000 0.207 102 K C 2.247 178.881 176.600 0.056 0.000 1.049 102 K CA 0.852 57.173 56.287 0.057 0.000 0.931 102 K CB -0.258 32.271 32.500 0.048 0.000 0.714 102 K HN -0.011 nan 8.250 nan 0.000 0.440 103 L N 1.264 122.511 121.223 0.039 0.000 1.976 103 L HA -0.163 4.178 4.340 0.001 0.000 0.209 103 L C 2.095 178.951 176.870 -0.023 0.000 1.071 103 L CA 1.849 56.692 54.840 0.005 0.000 0.746 103 L CB -0.796 41.268 42.059 0.009 0.000 0.890 103 L HN -0.001 nan 8.230 nan 0.000 0.432 104 S N -1.428 114.275 115.700 0.006 0.000 2.387 104 S HA -0.295 4.176 4.470 0.001 0.000 0.230 104 S C 1.985 176.561 174.600 -0.039 0.000 1.035 104 S CA 1.593 59.794 58.200 0.002 0.000 1.014 104 S CB -0.622 62.603 63.200 0.042 0.000 0.836 104 S HN 0.766 nan 8.310 nan 0.000 0.466 105 H N 1.178 120.191 119.070 -0.094 0.000 2.428 105 H HA 0.162 4.718 4.556 0.001 0.000 0.296 105 H C 2.062 177.192 175.328 -0.329 0.000 1.062 105 H CA 1.638 57.605 56.048 -0.134 0.000 1.350 105 H CB -0.007 29.728 29.762 -0.045 0.000 1.403 105 H HN 0.238 nan 8.280 nan 0.000 0.533 106 K N 0.212 120.426 120.400 -0.309 0.000 2.031 106 K HA -0.072 4.249 4.320 0.001 0.000 0.205 106 K C 1.722 178.049 176.600 -0.454 0.000 1.049 106 K CA 1.609 57.692 56.287 -0.341 0.000 0.939 106 K CB 0.050 32.473 32.500 -0.128 0.000 0.717 106 K HN 0.331 nan 8.250 nan 0.000 0.438 107 V N -2.831 116.879 119.914 -0.341 0.000 3.660 107 V HA 0.133 4.253 4.120 0.001 0.000 0.276 107 V C -0.272 175.762 176.094 -0.101 0.000 1.317 107 V CA -0.039 62.147 62.300 -0.189 0.000 1.097 107 V CB -0.532 31.232 31.823 -0.098 0.000 0.863 107 V HN 0.382 nan 8.190 nan 0.000 0.438 108 H N 0.579 119.644 119.070 -0.008 0.000 2.756 108 H HA -0.087 4.469 4.556 0.001 0.000 0.315 108 H C -0.242 175.117 175.328 0.052 0.000 1.210 108 H CA 1.315 57.371 56.048 0.013 0.000 1.150 108 H CB -1.403 28.360 29.762 0.003 0.000 1.463 108 H HN 0.726 nan 8.280 nan 0.000 0.427 109 E N -0.104 120.153 120.200 0.095 0.000 2.383 109 E HA 0.288 4.638 4.350 0.001 0.000 0.275 109 E C -0.095 176.539 176.600 0.057 0.000 0.918 109 E CA -0.661 55.794 56.400 0.091 0.000 0.764 109 E CB 2.000 31.747 29.700 0.078 0.000 1.252 109 E HN 0.159 nan 8.360 nan 0.000 0.449 110 S N 1.114 116.850 115.700 0.060 0.000 2.546 110 S HA 0.197 4.667 4.470 0.001 0.000 0.290 110 S C -0.097 174.530 174.600 0.045 0.000 1.290 110 S CA 0.034 58.266 58.200 0.054 0.000 1.069 110 S CB -0.076 63.157 63.200 0.055 0.000 0.846 110 S HN 0.483 nan 8.310 nan 0.000 0.495 111 S N 3.642 119.371 115.700 0.048 0.000 2.536 111 S HA 0.831 5.301 4.470 0.001 0.000 0.287 111 S C -0.770 173.868 174.600 0.063 0.000 1.101 111 S CA -0.769 57.454 58.200 0.039 0.000 0.950 111 S CB 1.853 65.065 63.200 0.021 0.000 1.056 111 S HN 0.663 nan 8.310 nan 0.000 0.481 112 S N 0.646 116.379 115.700 0.055 0.000 2.618 112 S HA 0.799 5.270 4.470 0.001 0.000 0.277 112 S C -1.223 173.363 174.600 -0.023 0.000 1.138 112 S CA -0.734 57.506 58.200 0.068 0.000 0.844 112 S CB 1.713 65.011 63.200 0.164 0.000 1.127 112 S HN 0.779 nan 8.310 nan 0.000 0.474 113 V N 2.093 121.981 119.914 -0.043 0.000 2.735 113 V HA 0.841 4.962 4.120 0.001 0.000 0.310 113 V C -0.375 175.611 176.094 -0.179 0.000 1.061 113 V CA -0.470 61.773 62.300 -0.095 0.000 0.913 113 V CB 1.900 33.700 31.823 -0.040 0.000 1.005 113 V HN 1.061 nan 8.190 nan 0.000 0.428 114 S N 4.558 120.123 115.700 -0.226 0.000 2.661 114 S HA 0.890 5.360 4.470 0.001 0.000 0.285 114 S C -0.795 173.717 174.600 -0.148 0.000 1.138 114 S CA -0.803 57.245 58.200 -0.252 0.000 0.855 114 S CB 2.245 65.175 63.200 -0.450 0.000 1.136 114 S HN 0.888 nan 8.310 nan 0.000 0.484 115 I N -1.635 118.869 120.570 -0.109 0.000 3.108 115 I HA 0.772 4.943 4.170 0.001 0.000 0.312 115 I C -1.438 174.640 176.117 -0.066 0.000 1.095 115 I CA -1.500 59.756 61.300 -0.074 0.000 1.000 115 I CB 1.518 39.492 38.000 -0.044 0.000 1.229 115 I HN 0.608 nan 8.210 nan 0.000 0.454 116 L N 2.335 123.524 121.223 -0.056 0.000 2.312 116 L HA 0.516 4.857 4.340 0.001 0.000 0.281 116 L C -0.993 175.863 176.870 -0.024 0.000 1.070 116 L CA 0.543 55.353 54.840 -0.050 0.000 0.805 116 L CB 0.930 42.948 42.059 -0.068 0.000 1.174 116 L HN 0.669 nan 8.230 nan 0.000 0.434 117 D N 3.913 124.309 120.400 -0.007 0.000 2.389 117 D HA 0.473 5.114 4.640 0.001 0.000 0.256 117 D C 0.691 177.009 176.300 0.031 0.000 1.239 117 D CA 0.658 54.665 54.000 0.012 0.000 0.925 117 D CB 1.011 41.823 40.800 0.020 0.000 1.145 117 D HN 0.801 nan 8.370 nan 0.000 0.542 118 G N 3.605 112.425 108.800 0.033 0.000 2.692 118 G HA2 -0.378 3.583 3.960 0.001 0.000 0.339 118 G HA3 -0.378 3.583 3.960 0.001 0.000 0.339 118 G C 1.101 176.058 174.900 0.095 0.000 1.226 118 G CA 1.129 46.268 45.100 0.065 0.000 0.979 118 G HN 1.002 nan 8.290 nan 0.000 0.549 119 A N -0.240 122.672 122.820 0.153 0.000 2.275 119 A HA 0.469 4.790 4.320 0.001 0.000 0.212 119 A C 0.663 178.362 177.584 0.193 0.000 1.201 119 A CA 1.386 53.587 52.037 0.274 0.000 0.843 119 A CB 0.097 19.265 19.000 0.281 0.000 0.873 119 A HN 0.531 nan 8.150 nan 0.000 0.492 120 D N -0.424 120.038 120.400 0.104 0.000 2.419 120 D HA 0.510 5.150 4.640 0.001 0.000 0.234 120 D C -0.222 176.096 176.300 0.030 0.000 1.014 120 D CA -0.225 53.819 54.000 0.075 0.000 0.919 120 D CB 1.808 42.651 40.800 0.072 0.000 1.366 120 D HN 0.361 nan 8.370 nan 0.000 0.490 121 I N -2.163 118.417 120.570 0.016 0.000 2.577 121 I HA 0.651 4.822 4.170 0.001 0.000 0.305 121 I C -0.676 175.452 176.117 0.019 0.000 0.986 121 I CA -0.807 60.477 61.300 -0.027 0.000 1.189 121 I CB 1.611 39.555 38.000 -0.094 0.000 1.355 121 I HN -0.101 nan 8.210 nan 0.000 0.476 122 V N 4.566 124.478 119.914 -0.004 0.000 2.531 122 V HA 0.310 4.431 4.120 0.001 0.000 0.301 122 V C -0.799 175.320 176.094 0.042 0.000 1.034 122 V CA -0.516 61.825 62.300 0.069 0.000 0.865 122 V CB 1.267 33.119 31.823 0.048 0.000 0.995 122 V HN 0.536 nan 8.190 nan 0.000 0.424 123 Y N 3.611 123.908 120.300 -0.004 0.000 2.442 123 Y HA 0.262 4.813 4.550 0.001 0.000 0.330 123 Y C 1.158 177.057 175.900 -0.001 0.000 1.129 123 Y CA 0.370 58.467 58.100 -0.004 0.000 1.365 123 Y CB 1.352 39.810 38.460 -0.004 0.000 1.233 123 Y HN 0.537 nan 8.280 nan 0.000 0.529 124 V N -0.329 119.636 119.914 0.085 0.000 3.612 124 V HA 0.730 4.851 4.120 0.001 0.000 0.268 124 V C 0.391 176.522 176.094 0.062 0.000 1.365 124 V CA 0.376 62.711 62.300 0.060 0.000 1.044 124 V CB -0.094 31.740 31.823 0.018 0.000 0.820 124 V HN 0.680 nan 8.190 nan 0.000 0.444 125 A N 1.278 124.144 122.820 0.077 0.000 2.589 125 A HA 0.945 5.265 4.320 0.001 0.000 0.296 125 A C -0.675 176.971 177.584 0.103 0.000 1.062 125 A CA -0.551 51.528 52.037 0.070 0.000 0.686 125 A CB 1.783 20.808 19.000 0.043 0.000 1.282 125 A HN 0.831 nan 8.150 nan 0.000 0.404 126 R N -0.492 120.062 120.500 0.090 0.000 2.663 126 R HA 0.750 5.091 4.340 0.001 0.000 0.267 126 R C -2.201 174.137 176.300 0.063 0.000 1.038 126 R CA -0.760 55.399 56.100 0.099 0.000 0.886 126 R CB 1.495 31.872 30.300 0.128 0.000 1.249 126 R HN 0.566 nan 8.270 nan 0.000 0.463 127 V N 2.868 122.817 119.914 0.059 0.000 2.443 127 V HA 0.531 4.652 4.120 0.001 0.000 0.293 127 V C -2.068 174.056 176.094 0.049 0.000 1.021 127 V CA -1.680 60.648 62.300 0.048 0.000 0.848 127 V CB 1.724 33.575 31.823 0.046 0.000 0.998 127 V HN 0.809 nan 8.190 nan 0.000 0.424 128 P HA 0.411 nan 4.420 nan 0.000 0.276 128 P C -0.659 176.672 177.300 0.050 0.000 1.261 128 P CA -0.209 62.914 63.100 0.039 0.000 0.800 128 P CB 1.778 33.493 31.700 0.024 0.000 1.066 129 V N -2.721 117.224 119.914 0.052 0.000 2.881 129 V HA 0.515 4.636 4.120 0.001 0.000 0.316 129 V C 0.099 176.221 176.094 0.046 0.000 1.070 129 V CA -0.786 61.553 62.300 0.064 0.000 0.976 129 V CB 1.286 33.157 31.823 0.081 0.000 1.038 129 V HN 0.414 nan 8.190 nan 0.000 0.446 130 S N 3.680 119.407 115.700 0.045 0.000 2.681 130 S HA 0.537 5.007 4.470 0.001 0.000 0.313 130 S C -0.049 174.563 174.600 0.021 0.000 1.137 130 S CA -0.530 57.687 58.200 0.028 0.000 1.045 130 S CB -0.575 62.641 63.200 0.026 0.000 1.208 130 S HN 0.746 nan 8.310 nan 0.000 0.523 131 R N 1.182 121.692 120.500 0.017 0.000 2.855 131 R HA 0.549 4.889 4.340 0.001 0.000 0.266 131 R C -0.128 176.176 176.300 0.005 0.000 1.034 131 R CA -0.960 55.145 56.100 0.009 0.000 0.944 131 R CB 1.314 31.622 30.300 0.013 0.000 1.219 131 R HN 0.362 nan 8.270 nan 0.000 0.474 135 V N -1.663 118.256 119.914 0.008 0.000 3.330 135 V HA 0.688 4.809 4.120 0.001 0.000 0.309 135 V C 0.919 177.007 176.094 -0.009 0.000 1.481 135 V CA 0.346 62.648 62.300 0.004 0.000 1.068 135 V CB -0.001 31.836 31.823 0.024 0.000 0.935 135 V HN 1.304 nan 8.190 nan 0.000 0.453 136 G N 0.689 109.479 108.800 -0.017 0.000 2.467 136 G HA2 0.646 4.607 3.960 0.001 0.000 0.257 136 G HA3 0.646 4.607 3.960 0.001 0.000 0.257 136 G C -0.790 174.043 174.900 -0.113 0.000 1.227 136 G CA -0.407 44.671 45.100 -0.037 0.000 0.835 136 G HN 0.319 nan 8.290 nan 0.000 0.556 137 I N 0.730 121.159 120.570 -0.236 0.000 2.530 137 I HA 0.289 4.459 4.170 0.001 0.000 0.297 137 I C 0.928 176.824 176.117 -0.368 0.000 1.011 137 I CA -0.707 60.351 61.300 -0.402 0.000 1.107 137 I CB 2.451 39.974 38.000 -0.795 0.000 1.285 137 I HN 0.629 nan 8.210 nan 0.000 0.436 138 T N 3.733 118.143 114.554 -0.240 0.000 2.898 138 T HA 0.437 4.788 4.350 0.001 0.000 0.301 138 T C 0.198 174.833 174.700 -0.109 0.000 1.049 138 T CA -0.561 61.457 62.100 -0.136 0.000 1.095 138 T CB 0.563 69.385 68.868 -0.076 0.000 0.976 138 T HN 0.289 nan 8.240 nan 0.000 0.539 139 I N 2.415 122.980 120.570 -0.009 0.000 2.775 139 I HA 0.284 4.455 4.170 0.001 0.000 0.290 139 I C 1.711 177.859 176.117 0.051 0.000 1.203 139 I CA 1.356 62.696 61.300 0.067 0.000 1.433 139 I CB -0.003 38.034 38.000 0.062 0.000 1.354 139 I HN 1.138 nan 8.210 nan 0.000 0.579 140 G N 3.447 112.302 108.800 0.091 0.000 2.217 140 G HA2 -0.240 3.721 3.960 0.001 0.000 0.246 140 G HA3 -0.240 3.721 3.960 0.001 0.000 0.246 140 G C 0.413 175.351 174.900 0.064 0.000 0.990 140 G CA 0.068 45.208 45.100 0.066 0.000 0.627 140 G HN 0.579 nan 8.290 nan 0.000 0.522 141 T N 2.289 116.872 114.554 0.049 0.000 2.919 141 T HA 0.533 4.883 4.350 0.001 0.000 0.302 141 T C 0.634 175.414 174.700 0.133 0.000 1.031 141 T CA 0.122 62.234 62.100 0.021 0.000 1.127 141 T CB 0.935 69.724 68.868 -0.132 0.000 0.952 141 T HN 0.457 nan 8.240 nan 0.000 0.540 142 R N 1.845 122.402 120.500 0.095 0.000 2.664 142 R HA 0.748 5.089 4.340 0.001 0.000 0.286 142 R C -0.785 175.575 176.300 0.100 0.000 0.967 142 R CA -0.812 55.356 56.100 0.113 0.000 0.933 142 R CB 1.391 31.736 30.300 0.075 0.000 1.146 142 R HN 0.466 nan 8.270 nan 0.000 0.468 143 L N 2.406 123.696 121.223 0.111 0.000 2.424 143 L HA 0.499 4.840 4.340 0.001 0.000 0.258 143 L C -2.390 174.505 176.870 0.040 0.000 0.995 143 L CA -2.564 52.319 54.840 0.071 0.000 0.821 143 L CB 3.026 45.149 42.059 0.105 0.000 1.383 143 L HN 0.381 nan 8.230 nan 0.000 0.410 144 P HA 0.024 nan 4.420 nan 0.000 0.267 144 P C 0.136 177.419 177.300 -0.029 0.000 1.205 144 P CA -0.042 63.070 63.100 0.021 0.000 0.765 144 P CB 1.272 32.958 31.700 -0.023 0.000 0.828 145 A N 4.574 127.443 122.820 0.082 0.000 1.908 145 A HA -0.240 4.081 4.320 0.001 0.000 0.218 145 A C 1.993 179.609 177.584 0.053 0.000 1.181 145 A CA 1.855 53.913 52.037 0.035 0.000 0.627 145 A CB -1.905 17.087 19.000 -0.014 0.000 0.818 145 A HN 0.715 nan 8.150 nan 0.000 0.445 146 Y N -1.669 118.710 120.300 0.132 0.000 2.403 146 Y HA 0.223 4.774 4.550 0.002 0.000 0.291 146 Y C 1.678 177.624 175.900 0.076 0.000 1.143 146 Y CA 0.816 58.995 58.100 0.133 0.000 1.257 146 Y CB -0.408 38.162 38.460 0.183 0.000 0.984 146 Y HN 0.197 nan 8.280 nan 0.000 0.550 147 A N 0.467 122.960 122.820 -0.545 0.000 2.503 147 A HA 0.365 4.686 4.320 0.001 0.000 0.263 147 A C 0.549 178.015 177.584 -0.197 0.000 1.258 147 A CA 0.268 52.032 52.037 -0.455 0.000 0.936 147 A CB -0.589 17.954 19.000 -0.763 0.000 1.070 147 A HN 0.424 nan 8.150 nan 0.000 0.522 148 T N -1.870 112.609 114.554 -0.124 0.000 2.916 148 T HA 0.604 4.955 4.350 0.001 0.000 0.292 148 T C 0.315 174.987 174.700 -0.046 0.000 1.055 148 T CA 0.106 62.168 62.100 -0.064 0.000 1.009 148 T CB 1.425 70.263 68.868 -0.049 0.000 1.118 148 T HN 0.508 nan 8.240 nan 0.000 0.497 152 R N 0.707 121.182 120.500 -0.042 0.000 2.092 152 R HA 0.087 4.428 4.340 0.001 0.000 0.231 152 R C 2.451 178.726 176.300 -0.042 0.000 1.119 152 R CA 1.360 57.445 56.100 -0.026 0.000 0.970 152 R CB -0.328 29.973 30.300 0.002 0.000 0.864 152 R HN 0.278 nan 8.270 nan 0.000 0.440 153 V N 1.671 121.555 119.914 -0.050 0.000 2.287 153 V HA -0.251 3.870 4.120 0.001 0.000 0.248 153 V C 2.296 178.351 176.094 -0.065 0.000 1.053 153 V CA 1.745 64.013 62.300 -0.053 0.000 1.027 153 V CB -0.379 31.409 31.823 -0.059 0.000 0.646 153 V HN 0.264 nan 8.190 nan 0.000 0.447 154 L N -0.932 120.241 121.223 -0.082 0.000 2.056 154 L HA -0.149 4.191 4.340 0.001 0.000 0.207 154 L C 2.372 179.176 176.870 -0.109 0.000 1.078 154 L CA 1.369 56.153 54.840 -0.092 0.000 0.749 154 L CB -0.506 41.492 42.059 -0.102 0.000 0.901 154 L HN 0.280 nan 8.230 nan 0.000 0.433 155 L N -0.319 120.821 121.223 -0.139 0.000 2.079 155 L HA -0.206 4.134 4.340 0.001 0.000 0.210 155 L C 2.807 179.618 176.870 -0.098 0.000 1.081 155 L CA 1.110 55.844 54.840 -0.177 0.000 0.752 155 L CB -0.797 41.126 42.059 -0.227 0.000 0.896 155 L HN 0.256 nan 8.230 nan 0.000 0.433 156 A N 0.221 123.003 122.820 -0.063 0.000 2.070 156 A HA -0.093 4.227 4.320 0.001 0.000 0.220 156 A C 2.287 179.848 177.584 -0.038 0.000 1.159 156 A CA 1.549 53.564 52.037 -0.038 0.000 0.656 156 A CB -0.902 18.082 19.000 -0.027 0.000 0.800 156 A HN 0.464 nan 8.150 nan 0.000 0.453 157 G N -0.916 107.855 108.800 -0.049 0.000 2.712 157 G HA2 0.273 4.234 3.960 0.001 0.000 0.212 157 G HA3 0.273 4.234 3.960 0.001 0.000 0.212 157 G C 0.625 175.501 174.900 -0.040 0.000 1.142 157 G CA -0.263 44.811 45.100 -0.043 0.000 0.789 157 G HN 0.410 nan 8.290 nan 0.000 0.535 158 L N 1.115 122.308 121.223 -0.049 0.000 2.467 158 L HA 0.201 4.542 4.340 0.001 0.000 0.270 158 L C -1.824 175.034 176.870 -0.019 0.000 1.205 158 L CA -1.630 53.187 54.840 -0.039 0.000 0.828 158 L CB 0.483 42.512 42.059 -0.050 0.000 1.101 158 L HN -0.046 nan 8.230 nan 0.000 0.479 159 P HA -0.012 nan 4.420 nan 0.000 0.267 159 P C -0.038 177.265 177.300 0.004 0.000 1.200 159 P CA -0.174 62.925 63.100 -0.003 0.000 0.772 159 P CB 0.472 32.172 31.700 0.000 0.000 0.855 160 D N 1.714 122.118 120.400 0.006 0.000 2.172 160 D HA -0.196 4.444 4.640 0.001 0.000 0.196 160 D C 1.227 177.539 176.300 0.021 0.000 0.999 160 D CA 1.632 55.640 54.000 0.013 0.000 0.856 160 D CB -0.322 40.485 40.800 0.011 0.000 0.934 160 D HN 0.559 nan 8.370 nan 0.000 0.453 161 D N 0.605 121.016 120.400 0.018 0.000 2.183 161 D HA -0.135 4.506 4.640 0.001 0.000 0.203 161 D C 1.649 177.968 176.300 0.032 0.000 0.969 161 D CA 0.821 54.834 54.000 0.022 0.000 0.842 161 D CB -0.713 40.096 40.800 0.016 0.000 0.957 161 D HN 0.308 nan 8.370 nan 0.000 0.484 162 E N -0.175 120.044 120.200 0.031 0.000 2.046 162 E HA -0.072 4.279 4.350 0.001 0.000 0.190 162 E C 2.085 178.730 176.600 0.075 0.000 0.982 162 E CA 0.312 56.739 56.400 0.044 0.000 0.800 162 E CB -0.164 29.550 29.700 0.025 0.000 0.756 162 E HN 0.151 nan 8.360 nan 0.000 0.449 163 L N 2.040 123.297 121.223 0.056 0.000 2.013 163 L HA -0.220 4.120 4.340 0.001 0.000 0.212 163 L C 1.636 178.592 176.870 0.144 0.000 1.073 163 L CA 1.959 56.852 54.840 0.088 0.000 0.753 163 L CB -0.409 41.677 42.059 0.045 0.000 0.890 163 L HN -0.007 nan 8.230 nan 0.000 0.432 164 D N -0.379 120.072 120.400 0.085 0.000 2.144 164 D HA -0.135 4.505 4.640 0.001 0.000 0.199 164 D C 2.161 178.497 176.300 0.059 0.000 0.984 164 D CA 1.440 55.478 54.000 0.064 0.000 0.834 164 D CB -0.082 40.740 40.800 0.036 0.000 0.955 164 D HN 0.523 nan 8.370 nan 0.000 0.465 165 A N 0.460 123.321 122.820 0.067 0.000 1.877 165 A HA -0.232 4.089 4.320 0.001 0.000 0.216 165 A C 2.208 179.831 177.584 0.064 0.000 1.186 165 A CA 1.456 53.525 52.037 0.054 0.000 0.620 165 A CB -1.205 17.829 19.000 0.058 0.000 0.822 165 A HN 0.360 nan 8.150 nan 0.000 0.443 166 Y N 0.499 120.799 120.300 0.001 0.000 2.151 166 Y HA -0.210 4.339 4.550 -0.001 0.000 0.284 166 Y C 1.883 177.779 175.900 -0.006 0.000 1.166 166 Y CA 2.089 60.191 58.100 0.003 0.000 1.163 166 Y CB -0.301 38.166 38.460 0.011 0.000 0.974 166 Y HN 0.211 nan 8.280 nan 0.000 0.511 167 L N -0.110 121.079 121.223 -0.056 0.000 2.156 167 L HA -0.125 4.215 4.340 0.001 0.000 0.208 167 L C 2.538 179.306 176.870 -0.170 0.000 1.095 167 L CA 1.457 56.206 54.840 -0.152 0.000 0.770 167 L CB -0.501 41.578 42.059 0.034 0.000 0.914 167 L HN 0.271 nan 8.230 nan 0.000 0.439 168 E N 0.695 120.835 120.200 -0.100 0.000 2.051 168 E HA -0.300 4.051 4.350 0.001 0.000 0.192 168 E C 2.118 178.644 176.600 -0.123 0.000 0.991 168 E CA 1.408 57.755 56.400 -0.088 0.000 0.799 168 E CB 0.135 29.808 29.700 -0.045 0.000 0.748 168 E HN 0.236 nan 8.360 nan 0.000 0.449 169 K N 0.106 120.415 120.400 -0.151 0.000 2.365 169 K HA -0.063 4.257 4.320 0.001 0.000 0.199 169 K C 0.380 176.848 176.600 -0.220 0.000 1.045 169 K CA 0.011 56.207 56.287 -0.152 0.000 0.962 169 K CB 0.030 32.464 32.500 -0.111 0.000 0.759 169 K HN 0.006 nan 8.250 nan 0.000 0.469 170 L N 2.109 123.122 121.223 -0.351 0.000 2.410 170 L HA 0.119 4.459 4.340 0.001 0.000 0.273 170 L C -0.861 175.837 176.870 -0.286 0.000 1.152 170 L CA 0.317 54.911 54.840 -0.409 0.000 0.855 170 L CB 1.099 42.776 42.059 -0.636 0.000 1.129 170 L HN 0.050 nan 8.230 nan 0.000 0.463 171 D N 5.436 125.690 120.400 -0.244 0.000 2.485 171 D HA 0.218 4.858 4.640 0.001 0.000 0.221 171 D C -0.205 175.922 176.300 -0.288 0.000 1.112 171 D CA -0.202 53.682 54.000 -0.193 0.000 0.911 171 D CB -0.055 40.681 40.800 -0.105 0.000 1.019 171 D HN 0.457 nan 8.370 nan 0.000 0.516 172 I N 3.559 123.908 120.570 -0.367 0.000 2.505 172 I HA 0.010 4.181 4.170 0.001 0.000 0.287 172 I C 0.922 176.920 176.117 -0.197 0.000 1.104 172 I CA 0.058 61.046 61.300 -0.519 0.000 1.387 172 I CB 0.462 38.234 38.000 -0.380 0.000 1.404 172 I HN 0.170 nan 8.210 nan 0.000 0.528 173 Q N 5.300 125.080 119.800 -0.032 0.000 2.235 173 Q HA 0.525 4.866 4.340 0.001 0.000 0.256 173 Q C 0.250 176.328 176.000 0.130 0.000 0.951 173 Q CA -0.888 54.964 55.803 0.083 0.000 0.890 173 Q CB 1.140 29.956 28.738 0.130 0.000 1.279 173 Q HN 0.703 nan 8.270 nan 0.000 0.444 174 R N 2.868 123.415 120.500 0.079 0.000 2.612 174 R HA 0.211 4.551 4.340 0.001 0.000 0.273 174 R C 0.703 177.049 176.300 0.076 0.000 1.376 174 R CA 0.100 56.245 56.100 0.076 0.000 1.171 174 R CB -1.384 28.943 30.300 0.045 0.000 1.151 174 R HN 0.680 nan 8.270 nan 0.000 0.560 175 L N 0.556 121.835 121.223 0.094 0.000 2.109 175 L HA 0.048 4.388 4.340 0.001 0.000 0.207 175 L C 1.527 178.422 176.870 0.041 0.000 1.086 175 L CA 1.683 56.561 54.840 0.063 0.000 0.760 175 L CB -0.128 41.961 42.059 0.050 0.000 0.910 175 L HN 0.804 nan 8.230 nan 0.000 0.437 176 T N -5.977 108.602 114.554 0.042 0.000 2.804 176 T HA 0.144 4.494 4.350 0.001 0.000 0.290 176 T C 0.574 175.295 174.700 0.034 0.000 1.099 176 T CA -0.570 61.549 62.100 0.031 0.000 1.011 176 T CB 1.901 70.784 68.868 0.025 0.000 1.291 176 T HN -0.188 nan 8.240 nan 0.000 0.523 177 E N -0.361 119.855 120.200 0.027 0.000 2.409 177 E HA 0.008 4.359 4.350 0.001 0.000 0.198 177 E C 1.722 178.340 176.600 0.030 0.000 1.024 177 E CA 0.806 57.221 56.400 0.026 0.000 0.861 177 E CB -0.372 29.341 29.700 0.021 0.000 0.788 177 E HN 0.615 nan 8.360 nan 0.000 0.521 178 R N -0.215 120.304 120.500 0.032 0.000 2.397 178 R HA 0.145 4.486 4.340 0.001 0.000 0.241 178 R C 0.557 176.884 176.300 0.046 0.000 0.914 178 R CA 0.030 56.151 56.100 0.035 0.000 1.071 178 R CB 0.564 30.882 30.300 0.031 0.000 1.116 178 R HN 0.033 nan 8.270 nan 0.000 0.524 179 T N 2.174 116.763 114.554 0.057 0.000 2.867 179 T HA 0.105 4.456 4.350 0.001 0.000 0.297 179 T C 0.720 175.474 174.700 0.089 0.000 0.989 179 T CA 0.080 62.232 62.100 0.087 0.000 1.159 179 T CB 0.725 69.664 68.868 0.118 0.000 0.928 179 T HN 0.085 nan 8.240 nan 0.000 0.538 180 I N 2.910 123.541 120.570 0.102 0.000 2.845 180 I HA -0.071 4.100 4.170 0.001 0.000 0.296 180 I C 1.556 177.721 176.117 0.079 0.000 1.216 180 I CA 0.614 61.966 61.300 0.086 0.000 1.438 180 I CB 0.682 38.739 38.000 0.096 0.000 1.342 180 I HN 0.697 nan 8.210 nan 0.000 0.577 181 T N 4.867 119.445 114.554 0.041 0.000 2.975 181 T HA 0.339 4.689 4.350 0.001 0.000 0.257 181 T C 0.148 174.840 174.700 -0.013 0.000 1.003 181 T CA 0.011 62.119 62.100 0.014 0.000 0.932 181 T CB 0.195 69.073 68.868 0.016 0.000 1.087 181 T HN 0.665 nan 8.240 nan 0.000 0.512 182 A N 0.573 123.390 122.820 -0.005 0.000 2.330 182 A HA 0.642 4.963 4.320 0.001 0.000 0.327 182 A C 0.923 178.496 177.584 -0.018 0.000 1.155 182 A CA -0.627 51.401 52.037 -0.016 0.000 0.803 182 A CB 0.923 19.920 19.000 -0.005 0.000 1.208 182 A HN 0.350 nan 8.150 nan 0.000 0.477 183 R N 0.993 121.471 120.500 -0.036 0.000 2.105 183 R HA -0.176 4.164 4.340 0.001 0.000 0.239 183 R C 1.296 177.594 176.300 -0.005 0.000 1.135 183 R CA 1.995 58.074 56.100 -0.035 0.000 0.967 183 R CB -0.089 30.180 30.300 -0.051 0.000 0.861 183 R HN 0.947 nan 8.270 nan 0.000 0.442 184 D N 0.098 120.497 120.400 -0.003 0.000 2.149 184 D HA -0.211 4.429 4.640 0.001 0.000 0.201 184 D C 1.605 177.915 176.300 0.016 0.000 0.972 184 D CA 0.939 54.943 54.000 0.007 0.000 0.835 184 D CB -0.296 40.506 40.800 0.003 0.000 0.966 184 D HN 0.327 nan 8.370 nan 0.000 0.476 185 E N 0.007 120.217 120.200 0.016 0.000 2.106 185 E HA -0.133 4.218 4.350 0.001 0.000 0.192 185 E C 2.296 178.919 176.600 0.038 0.000 0.984 185 E CA 0.184 56.598 56.400 0.025 0.000 0.806 185 E CB 0.012 29.727 29.700 0.024 0.000 0.750 185 E HN 0.158 nan 8.360 nan 0.000 0.458 186 L N 1.775 123.024 121.223 0.043 0.000 2.017 186 L HA -0.156 4.184 4.340 0.001 0.000 0.208 186 L C 2.278 179.191 176.870 0.071 0.000 1.073 186 L CA 1.950 56.832 54.840 0.071 0.000 0.745 186 L CB -0.528 41.579 42.059 0.080 0.000 0.894 186 L HN -0.047 nan 8.230 nan 0.000 0.432 187 K N -0.722 119.713 120.400 0.058 0.000 2.103 187 K HA -0.198 4.123 4.320 0.001 0.000 0.207 187 K C 1.956 178.581 176.600 0.042 0.000 1.048 187 K CA 1.422 57.742 56.287 0.055 0.000 0.930 187 K CB -0.227 32.298 32.500 0.042 0.000 0.716 187 K HN 0.497 nan 8.250 nan 0.000 0.444 188 A N 0.912 123.753 122.820 0.034 0.000 1.898 188 A HA -0.086 4.235 4.320 0.001 0.000 0.216 188 A C 2.303 179.904 177.584 0.029 0.000 1.181 188 A CA 1.782 53.836 52.037 0.027 0.000 0.620 188 A CB -0.731 18.283 19.000 0.023 0.000 0.819 188 A HN 0.463 nan 8.150 nan 0.000 0.442 189 A N -0.160 122.682 122.820 0.038 0.000 1.933 189 A HA -0.084 4.237 4.320 0.001 0.000 0.218 189 A C 2.103 179.708 177.584 0.034 0.000 1.175 189 A CA 1.571 53.631 52.037 0.038 0.000 0.628 189 A CB -0.589 18.441 19.000 0.050 0.000 0.814 189 A HN 0.497 nan 8.150 nan 0.000 0.444 190 I N -0.273 120.321 120.570 0.039 0.000 2.252 190 I HA -0.229 3.941 4.170 0.001 0.000 0.245 190 I C 2.247 178.374 176.117 0.016 0.000 1.102 190 I CA 1.005 62.321 61.300 0.028 0.000 1.385 190 I CB -0.255 37.767 38.000 0.036 0.000 1.064 190 I HN 0.281 nan 8.210 nan 0.000 0.414 191 L N 0.323 121.557 121.223 0.019 0.000 2.141 191 L HA -0.149 4.191 4.340 0.001 0.000 0.209 191 L C 2.839 179.715 176.870 0.010 0.000 1.094 191 L CA 1.057 55.904 54.840 0.012 0.000 0.763 191 L CB -0.868 41.199 42.059 0.013 0.000 0.908 191 L HN 0.227 nan 8.230 nan 0.000 0.437 192 A N 0.177 123.005 122.820 0.014 0.000 1.908 192 A HA -0.156 4.165 4.320 0.001 0.000 0.218 192 A C 2.369 179.959 177.584 0.010 0.000 1.181 192 A CA 1.843 53.887 52.037 0.013 0.000 0.627 192 A CB -0.848 18.163 19.000 0.017 0.000 0.818 192 A HN 0.189 nan 8.150 nan 0.000 0.445 193 V N -0.128 119.791 119.914 0.009 0.000 2.332 193 V HA -0.294 3.827 4.120 0.001 0.000 0.248 193 V C 2.615 178.707 176.094 -0.004 0.000 1.055 193 V CA 2.365 64.666 62.300 0.002 0.000 1.038 193 V CB -0.837 30.984 31.823 -0.004 0.000 0.651 193 V HN 0.618 nan 8.190 nan 0.000 0.450 194 R N -0.120 120.378 120.500 -0.004 0.000 2.083 194 R HA -0.195 4.146 4.340 0.001 0.000 0.237 194 R C 2.338 178.635 176.300 -0.005 0.000 1.137 194 R CA 1.790 57.886 56.100 -0.007 0.000 0.951 194 R CB -0.455 29.842 30.300 -0.006 0.000 0.851 194 R HN 0.526 nan 8.270 nan 0.000 0.434 195 A N 0.748 123.567 122.820 -0.001 0.000 1.898 195 A HA -0.140 4.180 4.320 0.001 0.000 0.216 195 A C 1.484 179.068 177.584 0.000 0.000 1.181 195 A CA 1.768 53.805 52.037 -0.000 0.000 0.620 195 A CB -0.270 18.731 19.000 0.002 0.000 0.819 195 A HN 0.330 nan 8.150 nan 0.000 0.442 196 D N -1.386 119.016 120.400 0.004 0.000 2.289 196 D HA 0.197 4.837 4.640 0.001 0.000 0.207 196 D C 1.552 177.854 176.300 0.004 0.000 0.966 196 D CA 1.252 55.257 54.000 0.009 0.000 0.868 196 D CB -0.232 40.580 40.800 0.020 0.000 0.943 196 D HN 0.614 nan 8.370 nan 0.000 0.514 197 G N 0.915 109.713 108.800 -0.003 0.000 2.184 197 G HA2 -0.281 3.680 3.960 0.001 0.000 0.264 197 G HA3 -0.281 3.680 3.960 0.001 0.000 0.264 197 G C 0.396 175.287 174.900 -0.015 0.000 0.975 197 G CA 0.826 45.920 45.100 -0.011 0.000 0.642 197 G HN 0.511 nan 8.290 nan 0.000 0.536 198 I N -3.815 116.750 120.570 -0.008 0.000 3.102 198 I HA 0.793 4.963 4.170 0.001 0.000 0.310 198 I C -0.473 175.638 176.117 -0.010 0.000 1.246 198 I CA -1.490 59.800 61.300 -0.016 0.000 0.979 198 I CB 2.016 40.005 38.000 -0.019 0.000 1.267 198 I HN 0.356 nan 8.210 nan 0.000 0.451 199 C N 3.594 122.880 119.300 -0.023 0.000 2.482 199 C HA 0.839 5.299 4.460 0.001 0.000 0.317 199 C C -0.718 174.256 174.990 -0.027 0.000 1.197 199 C CA -0.232 58.778 59.018 -0.015 0.000 1.432 199 C CB 1.054 28.783 27.740 -0.019 0.000 2.062 199 C HN 0.656 nan 8.230 nan 0.000 0.471 200 V N 6.904 126.810 119.914 -0.013 0.000 2.417 200 V HA 0.485 4.605 4.120 0.001 0.000 0.291 200 V C -0.209 175.883 176.094 -0.003 0.000 1.024 200 V CA -0.409 61.876 62.300 -0.025 0.000 0.861 200 V CB 1.465 33.271 31.823 -0.028 0.000 0.985 200 V HN 0.817 nan 8.190 nan 0.000 0.436 201 L N 4.082 125.300 121.223 -0.010 0.000 2.298 201 L HA 0.598 4.938 4.340 0.001 0.000 0.284 201 L C -0.615 176.259 176.870 0.006 0.000 1.013 201 L CA -0.203 54.638 54.840 0.001 0.000 0.824 201 L CB 1.386 43.441 42.059 -0.007 0.000 1.221 201 L HN 0.665 nan 8.230 nan 0.000 0.418 202 D N 5.281 125.691 120.400 0.016 0.000 2.493 202 D HA 0.217 4.858 4.640 0.001 0.000 0.235 202 D C -0.219 176.095 176.300 0.022 0.000 1.117 202 D CA 0.072 54.085 54.000 0.022 0.000 0.930 202 D CB 0.454 41.272 40.800 0.030 0.000 1.010 202 D HN 0.573 nan 8.370 nan 0.000 0.514 203 Q N 1.458 121.269 119.800 0.018 0.000 2.475 203 Q HA -0.234 4.107 4.340 0.001 0.000 0.280 203 Q C 0.258 176.268 176.000 0.017 0.000 1.234 203 Q CA 0.773 56.586 55.803 0.017 0.000 0.873 203 Q CB -1.293 27.457 28.738 0.021 0.000 1.256 203 Q HN 0.654 nan 8.270 nan 0.000 0.475 204 E N -0.284 119.923 120.200 0.012 0.000 2.447 204 E HA 0.001 4.351 4.350 0.001 0.000 0.195 204 E C 1.474 178.071 176.600 -0.006 0.000 1.028 204 E CA 0.373 56.782 56.400 0.015 0.000 0.876 204 E CB 0.264 29.977 29.700 0.023 0.000 0.885 204 E HN 0.335 nan 8.360 nan 0.000 0.500 205 L N 0.572 121.784 121.223 -0.019 0.000 2.262 205 L HA 0.238 4.578 4.340 0.001 0.000 0.197 205 L C 0.264 177.127 176.870 -0.012 0.000 1.073 205 L CA 1.280 56.099 54.840 -0.035 0.000 0.800 205 L CB 0.667 42.702 42.059 -0.040 0.000 0.987 205 L HN -0.170 nan 8.230 nan 0.000 0.470 206 E N -0.727 119.471 120.200 -0.002 0.000 2.331 206 E HA 0.585 4.935 4.350 0.001 0.000 0.275 206 E C -1.138 175.468 176.600 0.009 0.000 0.895 206 E CA -0.539 55.863 56.400 0.003 0.000 0.753 206 E CB 1.845 31.546 29.700 0.001 0.000 1.216 206 E HN 0.292 nan 8.360 nan 0.000 0.434 207 A N 1.883 124.710 122.820 0.011 0.000 2.498 207 A HA 0.477 4.797 4.320 0.001 0.000 0.239 207 A C 1.165 178.757 177.584 0.013 0.000 1.068 207 A CA 0.890 52.935 52.037 0.013 0.000 0.766 207 A CB -0.282 18.725 19.000 0.012 0.000 1.003 207 A HN 1.165 nan 8.150 nan 0.000 0.497 208 G N -0.149 108.661 108.800 0.016 0.000 2.179 208 G HA2 -0.107 3.854 3.960 0.001 0.000 0.260 208 G HA3 -0.107 3.854 3.960 0.001 0.000 0.260 208 G C -0.085 174.828 174.900 0.023 0.000 0.977 208 G CA 0.641 45.752 45.100 0.018 0.000 0.641 208 G HN 1.771 nan 8.290 nan 0.000 0.533 209 L N 0.454 121.690 121.223 0.022 0.000 2.341 209 L HA 0.907 5.247 4.340 0.001 0.000 0.278 209 L C 0.032 176.918 176.870 0.026 0.000 1.005 209 L CA -1.155 53.701 54.840 0.025 0.000 0.818 209 L CB 1.325 43.395 42.059 0.018 0.000 1.259 209 L HN 0.195 nan 8.230 nan 0.000 0.418 210 R N 2.887 123.407 120.500 0.033 0.000 2.803 210 R HA 0.853 5.193 4.340 0.001 0.000 0.276 210 R C -0.948 175.358 176.300 0.011 0.000 0.978 210 R CA -0.767 55.347 56.100 0.022 0.000 0.939 210 R CB 2.257 32.575 30.300 0.029 0.000 1.179 210 R HN 0.784 nan 8.270 nan 0.000 0.472 214 A N 1.217 124.001 122.820 -0.060 0.000 2.498 214 A HA 0.979 5.300 4.320 0.001 0.000 0.298 214 A C -3.149 174.402 177.584 -0.056 0.000 1.075 214 A CA -1.715 50.290 52.037 -0.053 0.000 0.714 214 A CB 1.634 20.602 19.000 -0.053 0.000 1.299 214 A HN 0.647 nan 8.150 nan 0.000 0.407 215 P HA 0.368 nan 4.420 nan 0.000 0.271 215 P C -0.878 176.390 177.300 -0.053 0.000 1.218 215 P CA 0.245 63.314 63.100 -0.052 0.000 0.780 215 P CB 0.725 32.399 31.700 -0.044 0.000 0.901 216 I N 3.415 123.952 120.570 -0.055 0.000 2.362 216 I HA 0.328 4.499 4.170 0.001 0.000 0.289 216 I C 0.926 177.016 176.117 -0.046 0.000 0.994 216 I CA -0.668 60.600 61.300 -0.053 0.000 1.158 216 I CB 1.281 39.248 38.000 -0.054 0.000 1.315 216 I HN 0.134 nan 8.210 nan 0.000 0.451 217 R N 3.848 124.322 120.500 -0.043 0.000 2.540 217 R HA 0.563 4.904 4.340 0.001 0.000 0.287 217 R C 0.360 176.641 176.300 -0.032 0.000 0.980 217 R CA -0.738 55.340 56.100 -0.036 0.000 0.966 217 R CB 1.480 31.760 30.300 -0.032 0.000 1.106 217 R HN 0.733 nan 8.270 nan 0.000 0.480 218 G N 0.221 109.005 108.800 -0.027 0.000 2.667 218 G HA2 0.214 4.175 3.960 0.001 0.000 0.250 218 G HA3 0.214 4.175 3.960 0.001 0.000 0.250 218 G C 0.844 175.732 174.900 -0.021 0.000 1.212 218 G CA 0.012 45.099 45.100 -0.022 0.000 0.874 218 G HN 0.684 nan 8.290 nan 0.000 0.561 219 A N -0.247 122.562 122.820 -0.017 0.000 2.070 219 A HA -0.012 4.308 4.320 0.001 0.000 0.220 219 A C 2.467 180.042 177.584 -0.015 0.000 1.159 219 A CA 2.174 54.201 52.037 -0.016 0.000 0.656 219 A CB -0.462 18.531 19.000 -0.012 0.000 0.800 219 A HN 1.226 nan 8.150 nan 0.000 0.453 220 S N -2.084 113.607 115.700 -0.014 0.000 2.603 220 S HA 0.371 4.841 4.470 0.001 0.000 0.220 220 S C 1.396 175.987 174.600 -0.015 0.000 0.967 220 S CA 0.995 59.187 58.200 -0.014 0.000 0.920 220 S CB -0.309 62.884 63.200 -0.012 0.000 0.773 220 S HN 1.858 nan 8.310 nan 0.000 0.529 221 G N 0.790 109.580 108.800 -0.018 0.000 2.176 221 G HA2 -0.207 3.754 3.960 0.001 0.000 0.253 221 G HA3 -0.207 3.754 3.960 0.001 0.000 0.253 221 G C -0.056 174.832 174.900 -0.020 0.000 0.979 221 G CA 0.092 45.180 45.100 -0.019 0.000 0.641 221 G HN 0.515 nan 8.290 nan 0.000 0.530 222 L N 2.038 123.249 121.223 -0.020 0.000 2.360 222 L HA 0.256 4.597 4.340 0.001 0.000 0.276 222 L C 0.882 177.736 176.870 -0.027 0.000 1.121 222 L CA 0.032 54.859 54.840 -0.022 0.000 0.845 222 L CB 0.761 42.809 42.059 -0.019 0.000 1.143 222 L HN 0.127 nan 8.230 nan 0.000 0.452 223 T N 3.205 117.741 114.554 -0.031 0.000 2.829 223 T HA 0.096 4.446 4.350 0.001 0.000 0.293 223 T C 1.097 175.774 174.700 -0.038 0.000 0.970 223 T CA -0.267 61.811 62.100 -0.037 0.000 1.168 223 T CB 0.762 69.605 68.868 -0.042 0.000 0.911 223 T HN 0.598 nan 8.240 nan 0.000 0.535 224 V N 0.506 120.397 119.914 -0.038 0.000 3.612 224 V HA 0.777 4.898 4.120 0.001 0.000 0.268 224 V C 0.511 176.579 176.094 -0.044 0.000 1.365 224 V CA 0.385 62.663 62.300 -0.036 0.000 1.044 224 V CB -0.425 31.381 31.823 -0.029 0.000 0.820 224 V HN 0.929 nan 8.190 nan 0.000 0.444 225 A N -0.251 122.538 122.820 -0.051 0.000 2.581 225 A HA 0.986 5.306 4.320 0.001 0.000 0.290 225 A C -0.821 176.719 177.584 -0.072 0.000 1.119 225 A CA -0.224 51.776 52.037 -0.062 0.000 0.670 225 A CB 1.220 20.188 19.000 -0.054 0.000 1.280 225 A HN 1.547 nan 8.150 nan 0.000 0.425 226 A N -0.686 122.080 122.820 -0.090 0.000 2.454 226 A HA 0.814 5.135 4.320 0.001 0.000 0.302 226 A C -1.094 176.431 177.584 -0.098 0.000 1.079 226 A CA -0.344 51.638 52.037 -0.092 0.000 0.731 226 A CB 1.520 20.458 19.000 -0.103 0.000 1.299 226 A HN 2.175 nan 8.150 nan 0.000 0.413 227 V N 2.336 122.201 119.914 -0.081 0.000 2.628 227 V HA 0.750 4.871 4.120 0.001 0.000 0.306 227 V C -1.100 174.952 176.094 -0.069 0.000 1.045 227 V CA -0.566 61.692 62.300 -0.071 0.000 0.905 227 V CB 1.790 33.582 31.823 -0.052 0.000 0.997 227 V HN 1.256 nan 8.190 nan 0.000 0.436 228 N N 5.459 124.123 118.700 -0.059 0.000 2.509 228 N HA 0.583 5.324 4.740 0.001 0.000 0.280 228 N C -1.441 174.051 175.510 -0.031 0.000 1.306 228 N CA -0.781 52.240 53.050 -0.049 0.000 0.782 228 N CB 1.969 40.428 38.487 -0.048 0.000 1.493 228 N HN 0.590 nan 8.380 nan 0.000 0.498 229 I N -0.045 120.501 120.570 -0.040 0.000 2.509 229 I HA 0.374 4.545 4.170 0.001 0.000 0.293 229 I C -0.271 175.834 176.117 -0.019 0.000 1.020 229 I CA -0.750 60.529 61.300 -0.034 0.000 1.088 229 I CB 1.955 39.909 38.000 -0.077 0.000 1.267 229 I HN 0.513 nan 8.210 nan 0.000 0.430 230 S N 3.333 119.042 115.700 0.014 0.000 2.513 230 S HA 0.754 5.225 4.470 0.001 0.000 0.299 230 S C -0.795 173.832 174.600 0.044 0.000 1.087 230 S CA -0.287 57.930 58.200 0.029 0.000 1.012 230 S CB 1.615 64.849 63.200 0.056 0.000 1.044 230 S HN 0.688 nan 8.310 nan 0.000 0.485 231 T N 4.140 118.726 114.554 0.054 0.000 2.942 231 T HA 0.571 4.921 4.350 0.001 0.000 0.327 231 T C -3.086 171.671 174.700 0.095 0.000 1.360 231 T CA -1.286 60.875 62.100 0.102 0.000 1.055 231 T CB 1.464 70.442 68.868 0.183 0.000 1.261 231 T HN 0.331 nan 8.240 nan 0.000 0.485 232 P HA 0.213 nan 4.420 nan 0.000 0.265 232 P C 0.327 177.673 177.300 0.078 0.000 1.193 232 P CA 0.019 63.155 63.100 0.060 0.000 0.765 232 P CB 0.431 32.153 31.700 0.035 0.000 0.823 233 A N 4.249 127.104 122.820 0.058 0.000 1.986 233 A HA -0.216 4.104 4.320 0.001 0.000 0.220 233 A C 2.073 179.687 177.584 0.049 0.000 1.171 233 A CA 2.174 54.248 52.037 0.062 0.000 0.640 233 A CB -1.530 17.495 19.000 0.042 0.000 0.811 233 A HN 0.562 nan 8.150 nan 0.000 0.451 234 A N -0.485 122.346 122.820 0.019 0.000 2.067 234 A HA -0.087 4.233 4.320 0.001 0.000 0.219 234 A C 2.145 179.691 177.584 -0.063 0.000 1.158 234 A CA 1.192 53.221 52.037 -0.013 0.000 0.661 234 A CB -0.367 18.622 19.000 -0.018 0.000 0.801 234 A HN 0.587 nan 8.150 nan 0.000 0.452 235 R N -2.254 118.192 120.500 -0.091 0.000 2.193 235 R HA 0.089 4.429 4.340 0.001 0.000 0.213 235 R C -0.683 175.242 176.300 -0.625 0.000 1.055 235 R CA 0.641 56.540 56.100 -0.335 0.000 0.995 235 R CB 0.004 30.093 30.300 -0.351 0.000 0.893 235 R HN 0.588 nan 8.270 nan 0.000 0.459 236 Y N -0.623 119.681 120.300 0.006 0.000 2.470 236 Y HA 0.161 4.712 4.550 0.001 0.000 0.341 236 Y C 0.070 175.977 175.900 0.011 0.000 1.021 236 Y CA -1.306 56.798 58.100 0.007 0.000 1.025 236 Y CB 1.615 40.076 38.460 0.002 0.000 1.266 236 Y HN -0.111 nan 8.280 nan 0.000 0.448 237 S N 1.771 117.563 115.700 0.154 0.000 2.584 237 S HA 0.184 4.654 4.470 0.001 0.000 0.270 237 S C 1.023 175.700 174.600 0.127 0.000 1.346 237 S CA -0.578 57.689 58.200 0.112 0.000 1.018 237 S CB 0.581 63.831 63.200 0.084 0.000 0.899 237 S HN 0.797 nan 8.310 nan 0.000 0.542 238 L N 0.712 121.996 121.223 0.102 0.000 2.081 238 L HA -0.185 4.156 4.340 0.001 0.000 0.212 238 L C 2.979 179.956 176.870 0.177 0.000 1.080 238 L CA 2.213 57.121 54.840 0.113 0.000 0.754 238 L CB -0.675 41.448 42.059 0.107 0.000 0.893 238 L HN 0.960 nan 8.230 nan 0.000 0.433 239 E N 0.313 120.603 120.200 0.149 0.000 2.077 239 E HA -0.252 4.099 4.350 0.001 0.000 0.193 239 E C 1.536 178.225 176.600 0.148 0.000 0.989 239 E CA 1.575 58.068 56.400 0.153 0.000 0.800 239 E CB 0.010 29.759 29.700 0.082 0.000 0.746 239 E HN 0.469 nan 8.360 nan 0.000 0.452 240 D N 1.006 121.483 120.400 0.129 0.000 2.182 240 D HA -0.170 4.471 4.640 0.001 0.000 0.201 240 D C 2.194 178.524 176.300 0.049 0.000 0.986 240 D CA 0.816 54.896 54.000 0.133 0.000 0.847 240 D CB -0.275 40.668 40.800 0.238 0.000 0.942 240 D HN 0.321 nan 8.370 nan 0.000 0.467 241 L N 0.394 121.605 121.223 -0.020 0.000 2.046 241 L HA -0.179 4.162 4.340 0.001 0.000 0.208 241 L C 2.468 179.205 176.870 -0.223 0.000 1.077 241 L CA 1.131 55.839 54.840 -0.220 0.000 0.747 241 L CB -0.628 41.279 42.059 -0.253 0.000 0.896 241 L HN 0.190 nan 8.230 nan 0.000 0.432 242 H N -0.377 118.666 119.070 -0.045 0.000 2.423 242 H HA -0.068 4.489 4.556 0.001 0.000 0.297 242 H C 2.523 177.832 175.328 -0.030 0.000 1.075 242 H CA 1.724 57.751 56.048 -0.035 0.000 1.342 242 H CB 0.147 29.898 29.762 -0.018 0.000 1.395 242 H HN 0.451 nan 8.280 nan 0.000 0.530 243 S N -0.133 115.617 115.700 0.084 0.000 2.439 243 S HA -0.032 4.439 4.470 0.001 0.000 0.224 243 S C 1.228 175.836 174.600 0.014 0.000 1.029 243 S CA 0.611 58.841 58.200 0.051 0.000 0.946 243 S CB 0.350 63.583 63.200 0.056 0.000 0.797 243 S HN 0.232 nan 8.310 nan 0.000 0.504 244 D N 0.629 121.019 120.400 -0.016 0.000 2.423 244 D HA 0.359 5.000 4.640 0.001 0.000 0.212 244 D C 1.547 177.787 176.300 -0.101 0.000 1.060 244 D CA 0.394 54.374 54.000 -0.033 0.000 0.872 244 D CB 0.405 41.219 40.800 0.024 0.000 1.012 244 D HN 0.354 nan 8.370 nan 0.000 0.503 245 L N -0.553 120.570 121.223 -0.168 0.000 2.713 245 L HA 0.286 4.627 4.340 0.001 0.000 0.223 245 L C 2.055 178.832 176.870 -0.156 0.000 1.040 245 L CA 0.083 54.800 54.840 -0.205 0.000 0.894 245 L CB 0.511 42.364 42.059 -0.345 0.000 1.361 245 L HN -0.176 nan 8.230 nan 0.000 0.490 246 I N 1.190 121.662 120.570 -0.163 0.000 2.315 246 I HA -0.146 4.025 4.170 0.001 0.000 0.248 246 I C -0.517 175.554 176.117 -0.075 0.000 1.117 246 I CA 1.296 62.515 61.300 -0.135 0.000 1.404 246 I CB -1.036 36.857 38.000 -0.178 0.000 1.071 246 I HN 0.169 nan 8.210 nan 0.000 0.419 247 P HA -0.136 nan 4.420 nan 0.000 0.216 247 P C 1.753 179.029 177.300 -0.039 0.000 1.153 247 P CA 1.521 64.602 63.100 -0.032 0.000 0.858 247 P CB 0.050 31.738 31.700 -0.020 0.000 0.789 248 S N -0.657 115.013 115.700 -0.049 0.000 2.368 248 S HA -0.119 4.352 4.470 0.001 0.000 0.224 248 S C 1.783 176.354 174.600 -0.049 0.000 1.029 248 S CA 0.826 58.999 58.200 -0.046 0.000 0.988 248 S CB -1.186 61.983 63.200 -0.053 0.000 0.838 248 S HN 0.060 nan 8.310 nan 0.000 0.462 249 L N 2.266 123.452 121.223 -0.062 0.000 2.043 249 L HA -0.102 4.239 4.340 0.001 0.000 0.212 249 L C 2.209 179.046 176.870 -0.055 0.000 1.075 249 L CA 1.758 56.562 54.840 -0.061 0.000 0.752 249 L CB -0.457 41.555 42.059 -0.078 0.000 0.891 249 L HN 0.129 nan 8.230 nan 0.000 0.432 250 R N -1.267 119.203 120.500 -0.050 0.000 2.081 250 R HA -0.122 4.218 4.340 0.001 0.000 0.235 250 R C 2.132 178.404 176.300 -0.047 0.000 1.131 250 R CA 1.611 57.685 56.100 -0.044 0.000 0.960 250 R CB -0.533 29.747 30.300 -0.034 0.000 0.856 250 R HN 0.338 nan 8.270 nan 0.000 0.436 251 V N 0.277 120.165 119.914 -0.043 0.000 2.427 251 V HA -0.210 3.911 4.120 0.001 0.000 0.248 251 V C 2.100 178.158 176.094 -0.061 0.000 1.051 251 V CA 2.027 64.301 62.300 -0.044 0.000 1.048 251 V CB -0.441 31.365 31.823 -0.029 0.000 0.666 251 V HN 0.404 nan 8.190 nan 0.000 0.456 252 T N 0.441 114.962 114.554 -0.056 0.000 2.746 252 T HA -0.140 4.211 4.350 0.001 0.000 0.267 252 T C 2.111 176.743 174.700 -0.112 0.000 1.039 252 T CA 1.582 63.641 62.100 -0.068 0.000 1.142 252 T CB -0.415 68.436 68.868 -0.028 0.000 0.866 252 T HN 0.563 nan 8.240 nan 0.000 0.444 253 A N 1.850 124.618 122.820 -0.086 0.000 1.883 253 A HA -0.183 4.137 4.320 0.001 0.000 0.217 253 A C 2.656 180.175 177.584 -0.108 0.000 1.186 253 A CA 2.603 54.587 52.037 -0.088 0.000 0.624 253 A CB -1.429 17.531 19.000 -0.067 0.000 0.822 253 A HN 0.646 nan 8.150 nan 0.000 0.444 254 T N -2.247 112.248 114.554 -0.098 0.000 2.777 254 T HA -0.158 4.193 4.350 0.001 0.000 0.266 254 T C 1.392 176.009 174.700 -0.138 0.000 1.040 254 T CA 1.599 63.643 62.100 -0.095 0.000 1.141 254 T CB -0.577 68.252 68.868 -0.066 0.000 0.868 254 T HN 0.372 nan 8.240 nan 0.000 0.444 255 D N 1.439 121.725 120.400 -0.191 0.000 2.123 255 D HA -0.021 4.620 4.640 0.001 0.000 0.196 255 D C 2.077 178.080 176.300 -0.495 0.000 0.992 255 D CA 1.012 54.819 54.000 -0.321 0.000 0.833 255 D CB -0.364 40.187 40.800 -0.416 0.000 0.954 255 D HN 0.473 nan 8.370 nan 0.000 0.455 256 I N 0.926 121.214 120.570 -0.469 0.000 2.202 256 I HA -0.206 3.965 4.170 0.001 0.000 0.242 256 I C 2.309 178.337 176.117 -0.148 0.000 1.091 256 I CA 0.947 62.058 61.300 -0.315 0.000 1.368 256 I CB -0.222 37.681 38.000 -0.162 0.000 1.058 256 I HN -0.027 nan 8.210 nan 0.000 0.410 257 E N 0.563 120.689 120.200 -0.123 0.000 2.070 257 E HA -0.311 4.040 4.350 0.001 0.000 0.197 257 E C 2.237 178.798 176.600 -0.065 0.000 1.004 257 E CA 1.508 57.862 56.400 -0.077 0.000 0.805 257 E CB -0.133 29.526 29.700 -0.069 0.000 0.744 257 E HN 0.568 nan 8.360 nan 0.000 0.451 258 Q N 0.212 119.965 119.800 -0.079 0.000 2.079 258 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 258 Q C 1.767 177.746 176.000 -0.036 0.000 0.974 258 Q CA 1.076 56.847 55.803 -0.052 0.000 0.840 258 Q CB 0.046 28.752 28.738 -0.052 0.000 0.898 258 Q HN 0.213 nan 8.270 nan 0.000 0.430 259 D N 0.568 120.946 120.400 -0.037 0.000 2.144 259 D HA -0.120 4.520 4.640 0.001 0.000 0.200 259 D C 1.734 178.029 176.300 -0.008 0.000 0.978 259 D CA 0.619 54.623 54.000 0.005 0.000 0.833 259 D CB -0.015 40.840 40.800 0.091 0.000 0.961 259 D HN 0.066 nan 8.370 nan 0.000 0.470 260 L N 0.584 121.796 121.223 -0.018 0.000 2.093 260 L HA -0.005 4.336 4.340 0.001 0.000 0.208 260 L C 2.080 178.939 176.870 -0.020 0.000 1.085 260 L CA 1.357 56.187 54.840 -0.017 0.000 0.755 260 L CB -0.642 41.404 42.059 -0.021 0.000 0.904 260 L HN -0.043 nan 8.230 nan 0.000 0.435 261 A N -1.766 121.041 122.820 -0.021 0.000 1.898 261 A HA -0.178 4.142 4.320 0.001 0.000 0.216 261 A C 2.251 179.828 177.584 -0.012 0.000 1.181 261 A CA 2.160 54.188 52.037 -0.016 0.000 0.620 261 A CB -1.079 17.911 19.000 -0.016 0.000 0.819 261 A HN 0.465 nan 8.150 nan 0.000 0.442 262 T N -0.331 114.213 114.554 -0.016 0.000 2.746 262 T HA -0.110 4.240 4.350 0.001 0.000 0.267 262 T C 1.871 176.545 174.700 -0.044 0.000 1.039 262 T CA 1.540 63.629 62.100 -0.018 0.000 1.142 262 T CB -0.409 68.445 68.868 -0.023 0.000 0.866 262 T HN 0.144 nan 8.240 nan 0.000 0.444 263 V N 2.163 122.041 119.914 -0.060 0.000 2.295 263 V HA -0.165 3.955 4.120 0.001 0.000 0.246 263 V C 1.882 177.941 176.094 -0.059 0.000 1.049 263 V CA 1.799 64.044 62.300 -0.092 0.000 1.024 263 V CB -0.651 31.132 31.823 -0.068 0.000 0.648 263 V HN 0.514 nan 8.190 nan 0.000 0.447 264 N N -1.049 117.637 118.700 -0.024 0.000 2.412 264 N HA 0.047 4.788 4.740 0.001 0.000 0.184 264 N C 1.026 176.548 175.510 0.019 0.000 1.101 264 N CA -0.167 52.882 53.050 -0.002 0.000 0.881 264 N CB 0.052 38.537 38.487 -0.003 0.000 0.969 264 N HN 0.382 nan 8.380 nan 0.000 0.459 265 R N 0.000 120.516 120.500 0.026 0.000 2.786 265 R HA 0.000 4.341 4.340 0.001 0.000 0.208 265 R CA 0.000 56.128 56.100 0.046 0.000 0.921 265 R CB 0.000 30.336 30.300 0.059 0.000 0.687 265 R HN 0.000 nan 8.270 nan 0.000 0.535