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 3bin_1_A DATA FIRST_RESID 108 DATA SEQUENCE ASMQCKVILL DGSEYTCDVE KRSRGQVLFD KVCEHLNLLE KDYFGLTYRD DATA SEQUENCE AENQKNWLDP AKEIKKQVRS GAWHFSFNVK FYPPDPAQLS EDITRYYLCL DATA SEQUENCE QLRDDIVSGR LPCSFVTLAL LGSYTVQSEL GDYDPDECGS DYISEFRFAP DATA SEQUENCE NHTKELEDKV IELHKSHRGM TPAEAEMHFL ENAKKLSMYG VDLHHAKDSE DATA SEQUENCE GVEIMLGVCA SGLLIYRXXL RINRFAWPKV LKISYKRNNF YIKIRPGEFE DATA SEQUENCE QFESTIGFKL PNHRAAKRLW KVCVEHHTFF RLL 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 108 A HA 0.000 nan 4.320 nan 0.000 0.244 108 A C 0.000 177.573 177.584 -0.018 0.000 1.274 108 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 108 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 109 S N -0.193 115.482 115.700 -0.042 0.000 2.618 109 S HA 0.913 5.383 4.470 -0.001 0.000 0.277 109 S C -0.903 173.628 174.600 -0.115 0.000 1.138 109 S CA -0.621 57.552 58.200 -0.045 0.000 0.844 109 S CB 1.598 64.785 63.200 -0.022 0.000 1.127 109 S HN 0.354 nan 8.310 nan 0.000 0.474 110 M N 2.103 121.619 119.600 -0.139 0.000 2.393 110 M HA 0.400 4.879 4.480 -0.001 0.000 0.299 110 M C -0.742 175.484 176.300 -0.124 0.000 1.103 110 M CA -0.308 54.829 55.300 -0.270 0.000 0.910 110 M CB 2.085 34.243 32.600 -0.737 0.000 1.659 110 M HN 0.950 nan 8.290 nan 0.000 0.445 111 Q N 1.647 121.373 119.800 -0.124 0.000 2.304 111 Q HA 0.349 4.688 4.340 -0.001 0.000 0.260 111 Q C -1.432 174.581 176.000 0.023 0.000 0.965 111 Q CA -0.008 55.759 55.803 -0.061 0.000 0.898 111 Q CB 0.892 29.579 28.738 -0.086 0.000 1.196 111 Q HN 0.821 nan 8.270 nan 0.000 0.402 112 C N 4.174 123.517 119.300 0.072 0.000 2.435 112 C HA 0.600 5.060 4.460 -0.001 0.000 0.333 112 C C -0.518 174.459 174.990 -0.023 0.000 1.202 112 C CA -0.793 58.330 59.018 0.176 0.000 1.830 112 C CB 1.238 29.163 27.740 0.310 0.000 2.326 112 C HN 0.798 nan 8.230 nan 0.000 0.507 113 K N 1.572 121.939 120.400 -0.056 0.000 2.397 113 K HA 0.731 5.050 4.320 -0.001 0.000 0.253 113 K C -1.601 175.067 176.600 0.113 0.000 0.932 113 K CA -0.449 55.762 56.287 -0.127 0.000 0.795 113 K CB 2.193 34.435 32.500 -0.431 0.000 1.159 113 K HN 0.459 nan 8.250 nan 0.000 0.424 114 V N 4.409 124.415 119.914 0.153 0.000 2.483 114 V HA 0.375 4.495 4.120 -0.001 0.000 0.297 114 V C -0.143 176.060 176.094 0.182 0.000 1.027 114 V CA -0.900 61.552 62.300 0.253 0.000 0.855 114 V CB 1.425 33.432 31.823 0.307 0.000 0.995 114 V HN 0.678 nan 8.190 nan 0.000 0.424 115 I N 5.745 126.423 120.570 0.180 0.000 2.452 115 I HA 0.232 4.401 4.170 -0.001 0.000 0.287 115 I C 0.122 176.338 176.117 0.165 0.000 1.079 115 I CA 0.268 61.652 61.300 0.141 0.000 1.387 115 I CB 0.523 38.595 38.000 0.119 0.000 1.404 115 I HN 0.418 nan 8.210 nan 0.000 0.522 116 L N 6.051 127.348 121.223 0.123 0.000 2.448 116 L HA 0.322 4.661 4.340 -0.001 0.000 0.258 116 L C 1.154 178.099 176.870 0.125 0.000 1.104 116 L CA -0.726 54.174 54.840 0.100 0.000 0.800 116 L CB 0.846 42.917 42.059 0.021 0.000 1.241 116 L HN 0.597 nan 8.230 nan 0.000 0.472 117 L N 0.402 121.708 121.223 0.138 0.000 2.291 117 L HA -0.134 4.205 4.340 -0.001 0.000 0.214 117 L C 1.482 178.413 176.870 0.101 0.000 1.120 117 L CA 0.596 55.528 54.840 0.153 0.000 0.799 117 L CB -0.325 41.861 42.059 0.211 0.000 0.925 117 L HN 0.763 nan 8.230 nan 0.000 0.446 118 D N -1.223 119.236 120.400 0.097 0.000 2.340 118 D HA 0.054 4.694 4.640 -0.001 0.000 0.220 118 D C 1.459 177.794 176.300 0.059 0.000 1.039 118 D CA 0.805 54.853 54.000 0.079 0.000 0.866 118 D CB 0.442 41.309 40.800 0.112 0.000 0.913 118 D HN 0.205 nan 8.370 nan 0.000 0.523 119 G N 0.036 108.874 108.800 0.063 0.000 2.232 119 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.226 119 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.226 119 G C 0.548 175.480 174.900 0.054 0.000 0.996 119 G CA 0.292 45.421 45.100 0.049 0.000 0.626 119 G HN 0.775 nan 8.290 nan 0.000 0.509 120 S N -0.312 115.427 115.700 0.065 0.000 2.641 120 S HA 0.623 5.092 4.470 -0.001 0.000 0.261 120 S C -0.031 174.615 174.600 0.076 0.000 1.257 120 S CA 0.431 58.672 58.200 0.068 0.000 0.983 120 S CB 2.045 65.296 63.200 0.085 0.000 0.990 120 S HN 0.685 nan 8.310 nan 0.000 0.572 121 E N -0.292 119.950 120.200 0.070 0.000 2.241 121 E HA 0.321 4.671 4.350 -0.001 0.000 0.263 121 E C -2.058 174.569 176.600 0.045 0.000 0.882 121 E CA -0.685 55.748 56.400 0.055 0.000 0.769 121 E CB 1.157 30.871 29.700 0.023 0.000 1.185 121 E HN 0.668 nan 8.360 nan 0.000 0.415 122 Y N 3.170 123.401 120.300 -0.116 0.000 2.320 122 Y HA 0.390 4.939 4.550 -0.001 0.000 0.334 122 Y C -0.918 174.887 175.900 -0.158 0.000 1.055 122 Y CA -0.138 57.810 58.100 -0.254 0.000 1.143 122 Y CB 1.514 39.722 38.460 -0.421 0.000 1.193 122 Y HN 0.327 nan 8.280 nan 0.000 0.477 123 T N 6.443 120.555 114.554 -0.738 0.000 2.829 123 T HA 0.617 4.967 4.350 -0.001 0.000 0.280 123 T C -0.910 173.277 174.700 -0.855 0.000 0.999 123 T CA -0.448 61.294 62.100 -0.596 0.000 0.983 123 T CB 0.129 68.808 68.868 -0.316 0.000 0.968 123 T HN 0.850 nan 8.240 nan 0.000 0.446 124 C N 0.976 119.942 119.300 -0.556 0.000 3.336 124 C HA 0.835 5.295 4.460 -0.001 0.000 0.339 124 C C -1.642 173.270 174.990 -0.129 0.000 1.468 124 C CA -1.034 57.785 59.018 -0.331 0.000 1.287 124 C CB 1.493 29.080 27.740 -0.255 0.000 1.682 124 C HN 0.687 nan 8.230 nan 0.000 0.451 125 D N 0.608 120.973 120.400 -0.057 0.000 2.342 125 D HA 0.704 5.343 4.640 -0.001 0.000 0.243 125 D C -0.428 175.898 176.300 0.044 0.000 1.019 125 D CA 0.046 54.040 54.000 -0.009 0.000 0.864 125 D CB 2.167 42.952 40.800 -0.026 0.000 1.315 125 D HN 1.115 nan 8.370 nan 0.000 0.468 126 V N -1.889 118.078 119.914 0.088 0.000 3.078 126 V HA 0.543 4.663 4.120 -0.001 0.000 0.311 126 V C -0.088 176.076 176.094 0.118 0.000 1.138 126 V CA -1.003 61.373 62.300 0.127 0.000 1.007 126 V CB 2.042 33.984 31.823 0.200 0.000 1.045 126 V HN 0.378 nan 8.190 nan 0.000 0.432 127 E N 0.817 121.083 120.200 0.110 0.000 2.404 127 E HA 0.158 4.507 4.350 -0.001 0.000 0.261 127 E C 0.412 177.100 176.600 0.148 0.000 1.074 127 E CA -0.125 56.330 56.400 0.092 0.000 0.917 127 E CB 1.082 30.828 29.700 0.076 0.000 0.965 127 E HN 0.663 nan 8.360 nan 0.000 0.433 128 K N 1.183 121.642 120.400 0.099 0.000 2.103 128 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 128 K C 1.210 177.965 176.600 0.258 0.000 1.048 128 K CA 1.160 57.527 56.287 0.134 0.000 0.930 128 K CB 0.184 32.710 32.500 0.043 0.000 0.716 128 K HN 0.235 nan 8.250 nan 0.000 0.444 129 R N 0.608 121.208 120.500 0.167 0.000 2.466 129 R HA 0.168 4.508 4.340 -0.001 0.000 0.279 129 R C -0.207 176.162 176.300 0.115 0.000 0.976 129 R CA 0.009 56.192 56.100 0.139 0.000 1.081 129 R CB 0.641 30.994 30.300 0.089 0.000 1.215 129 R HN -0.011 nan 8.270 nan 0.000 0.546 130 S N 1.647 117.432 115.700 0.142 0.000 2.549 130 S HA 0.141 4.611 4.470 -0.001 0.000 0.286 130 S C 0.689 175.310 174.600 0.035 0.000 1.314 130 S CA -0.061 58.194 58.200 0.092 0.000 1.062 130 S CB 1.108 64.378 63.200 0.116 0.000 0.865 130 S HN 0.181 nan 8.310 nan 0.000 0.498 131 R N 1.125 121.636 120.500 0.019 0.000 2.679 131 R HA 0.185 4.525 4.340 -0.001 0.000 0.269 131 R C 1.892 178.170 176.300 -0.038 0.000 1.076 131 R CA 0.098 56.191 56.100 -0.011 0.000 1.160 131 R CB 0.063 30.366 30.300 0.005 0.000 1.054 131 R HN 0.834 nan 8.270 nan 0.000 0.507 132 G N 0.856 109.612 108.800 -0.074 0.000 2.469 132 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.220 132 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.220 132 G C 1.235 176.124 174.900 -0.019 0.000 1.136 132 G CA 0.711 45.751 45.100 -0.099 0.000 0.759 132 G HN 0.562 nan 8.290 nan 0.000 0.562 133 Q N 0.209 120.018 119.800 0.016 0.000 2.156 133 Q HA -0.168 4.171 4.340 -0.001 0.000 0.211 133 Q C 2.694 178.760 176.000 0.110 0.000 0.995 133 Q CA 1.950 57.808 55.803 0.092 0.000 0.877 133 Q CB -0.621 28.156 28.738 0.065 0.000 0.920 133 Q HN 0.329 nan 8.270 nan 0.000 0.416 134 V N 0.141 120.093 119.914 0.063 0.000 2.282 134 V HA -0.282 3.838 4.120 -0.001 0.000 0.249 134 V C 2.186 178.320 176.094 0.066 0.000 1.057 134 V CA 1.895 64.231 62.300 0.061 0.000 1.032 134 V CB -0.816 31.041 31.823 0.057 0.000 0.645 134 V HN 0.446 nan 8.190 nan 0.000 0.447 135 L N -0.738 120.517 121.223 0.055 0.000 2.044 135 L HA -0.045 4.295 4.340 -0.001 0.000 0.205 135 L C 2.155 179.071 176.870 0.075 0.000 1.075 135 L CA 1.773 56.642 54.840 0.049 0.000 0.747 135 L CB -0.906 41.118 42.059 -0.058 0.000 0.903 135 L HN 0.285 nan 8.230 nan 0.000 0.435 136 F N 0.961 120.880 119.950 -0.053 0.000 2.120 136 F HA -0.274 4.252 4.527 -0.001 0.000 0.300 136 F C 2.109 177.904 175.800 -0.008 0.000 1.095 136 F CA 2.145 60.140 58.000 -0.008 0.000 1.249 136 F CB -0.471 38.529 39.000 -0.001 0.000 0.995 136 F HN 0.248 nan 8.300 nan 0.000 0.480 137 D N -0.004 120.380 120.400 -0.025 0.000 2.144 137 D HA -0.133 4.506 4.640 -0.001 0.000 0.200 137 D C 2.207 178.416 176.300 -0.151 0.000 0.978 137 D CA 1.187 55.120 54.000 -0.112 0.000 0.833 137 D CB -0.244 40.556 40.800 0.000 0.000 0.961 137 D HN 0.343 nan 8.370 nan 0.000 0.470 138 K N 0.196 120.544 120.400 -0.086 0.000 2.057 138 K HA -0.037 4.283 4.320 -0.001 0.000 0.206 138 K C 2.139 178.554 176.600 -0.308 0.000 1.050 138 K CA 0.476 56.717 56.287 -0.076 0.000 0.935 138 K CB 0.057 32.614 32.500 0.095 0.000 0.715 138 K HN -0.023 nan 8.250 nan 0.000 0.439 139 V N 1.023 120.698 119.914 -0.397 0.000 2.295 139 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 139 V C 2.365 178.077 176.094 -0.636 0.000 1.049 139 V CA 1.604 63.504 62.300 -0.668 0.000 1.024 139 V CB -0.511 31.063 31.823 -0.415 0.000 0.648 139 V HN 0.427 nan 8.190 nan 0.000 0.447 140 C N -0.351 118.596 119.300 -0.588 0.000 2.440 140 C HA -0.128 4.331 4.460 -0.001 0.000 0.278 140 C C 2.723 177.501 174.990 -0.353 0.000 1.295 140 C CA 1.034 59.732 59.018 -0.533 0.000 1.738 140 C CB -0.894 26.523 27.740 -0.538 0.000 1.987 140 C HN 0.679 nan 8.230 nan 0.000 0.492 141 E N 0.347 120.380 120.200 -0.278 0.000 2.051 141 E HA -0.291 4.059 4.350 -0.001 0.000 0.192 141 E C 1.938 178.433 176.600 -0.175 0.000 0.991 141 E CA 1.591 57.885 56.400 -0.176 0.000 0.799 141 E CB -0.280 29.352 29.700 -0.115 0.000 0.748 141 E HN 0.809 nan 8.360 nan 0.000 0.449 142 H N 0.532 119.386 119.070 -0.361 0.000 2.319 142 H HA -0.107 4.449 4.556 -0.001 0.000 0.297 142 H C 1.846 176.995 175.328 -0.297 0.000 1.097 142 H CA 2.003 57.829 56.048 -0.370 0.000 1.285 142 H CB -0.242 29.072 29.762 -0.746 0.000 1.368 142 H HN 0.157 nan 8.280 nan 0.000 0.495 143 L N 0.036 121.007 121.223 -0.421 0.000 2.610 143 L HA 0.000 4.340 4.340 -0.001 0.000 0.232 143 L C 0.365 177.148 176.870 -0.144 0.000 1.149 143 L CA 0.631 55.250 54.840 -0.369 0.000 0.872 143 L CB -0.496 41.177 42.059 -0.643 0.000 0.992 143 L HN 0.451 nan 8.230 nan 0.000 0.447 144 N N 0.358 118.964 118.700 -0.157 0.000 2.710 144 N HA -0.224 4.516 4.740 -0.001 0.000 0.249 144 N C -0.284 175.213 175.510 -0.022 0.000 1.059 144 N CA 0.125 53.126 53.050 -0.081 0.000 0.720 144 N CB -0.705 37.743 38.487 -0.065 0.000 0.983 144 N HN 0.075 nan 8.380 nan 0.000 0.544 145 L N 0.863 122.050 121.223 -0.059 0.000 2.268 145 L HA 0.276 4.616 4.340 -0.001 0.000 0.289 145 L C 0.734 177.594 176.870 -0.016 0.000 1.064 145 L CA 0.094 54.923 54.840 -0.018 0.000 0.824 145 L CB 0.694 42.650 42.059 -0.172 0.000 1.202 145 L HN 0.198 nan 8.230 nan 0.000 0.433 146 L N 2.751 124.001 121.223 0.046 0.000 2.162 146 L HA 0.116 4.455 4.340 -0.001 0.000 0.205 146 L C 0.685 177.632 176.870 0.129 0.000 1.086 146 L CA 0.446 55.323 54.840 0.061 0.000 0.778 146 L CB -0.027 42.065 42.059 0.054 0.000 0.928 146 L HN 0.626 nan 8.230 nan 0.000 0.446 147 E N 1.629 121.958 120.200 0.215 0.000 2.110 147 E HA -0.014 4.336 4.350 -0.001 0.000 0.300 147 E C 0.696 177.590 176.600 0.490 0.000 1.278 147 E CA -0.173 56.441 56.400 0.356 0.000 1.365 147 E CB 0.222 30.200 29.700 0.463 0.000 1.283 147 E HN 0.381 nan 8.360 nan 0.000 0.490 148 K N -0.177 120.428 120.400 0.342 0.000 2.426 148 K HA 0.005 4.324 4.320 -0.001 0.000 0.193 148 K C 0.464 177.400 176.600 0.560 0.000 1.028 148 K CA 0.214 56.763 56.287 0.437 0.000 1.047 148 K CB 0.423 33.033 32.500 0.184 0.000 0.821 148 K HN 0.003 nan 8.250 nan 0.000 0.513 149 D N 1.003 121.575 120.400 0.286 0.000 2.269 149 D HA -0.090 4.550 4.640 -0.001 0.000 0.208 149 D C 0.940 177.128 176.300 -0.186 0.000 0.963 149 D CA 0.867 54.895 54.000 0.047 0.000 0.864 149 D CB -0.103 40.660 40.800 -0.061 0.000 0.936 149 D HN 0.320 nan 8.370 nan 0.000 0.505 150 Y N -0.898 119.441 120.300 0.065 0.000 2.571 150 Y HA 0.078 4.628 4.550 -0.001 0.000 0.294 150 Y C 0.460 175.964 175.900 -0.660 0.000 1.141 150 Y CA 0.237 58.129 58.100 -0.346 0.000 1.308 150 Y CB -0.249 37.951 38.460 -0.434 0.000 1.002 150 Y HN -0.166 nan 8.280 nan 0.000 0.551 151 F N -1.060 118.852 119.950 -0.064 0.000 2.556 151 F HA 0.720 5.246 4.527 -0.001 0.000 0.327 151 F C 0.749 176.375 175.800 -0.289 0.000 1.059 151 F CA -0.871 57.011 58.000 -0.196 0.000 0.953 151 F CB 1.731 40.671 39.000 -0.100 0.000 1.227 151 F HN -0.190 nan 8.300 nan 0.000 0.478 152 G N 0.373 109.089 108.800 -0.140 0.000 2.782 152 G HA2 0.693 4.652 3.960 -0.001 0.000 0.304 152 G HA3 0.693 4.652 3.960 -0.001 0.000 0.304 152 G C -2.204 172.822 174.900 0.209 0.000 1.315 152 G CA -0.889 44.143 45.100 -0.113 0.000 0.791 152 G HN 0.511 nan 8.290 nan 0.000 0.519 153 L N 1.287 122.677 121.223 0.278 0.000 2.333 153 L HA 0.567 4.906 4.340 -0.001 0.000 0.280 153 L C 0.382 177.410 176.870 0.263 0.000 1.004 153 L CA -0.809 54.196 54.840 0.275 0.000 0.820 153 L CB 2.294 44.447 42.059 0.156 0.000 1.247 153 L HN 0.768 nan 8.230 nan 0.000 0.416 154 T N -0.960 113.653 114.554 0.098 0.000 2.943 154 T HA 0.700 5.050 4.350 -0.001 0.000 0.284 154 T C -0.685 174.151 174.700 0.226 0.000 1.015 154 T CA -0.604 61.441 62.100 -0.091 0.000 1.042 154 T CB 1.692 70.265 68.868 -0.491 0.000 1.055 154 T HN 0.467 nan 8.240 nan 0.000 0.500 155 Y N -1.068 119.238 120.300 0.010 0.000 2.609 155 Y HA 0.810 5.359 4.550 -0.001 0.000 0.342 155 Y C -0.761 175.071 175.900 -0.112 0.000 1.058 155 Y CA -1.675 56.386 58.100 -0.065 0.000 1.055 155 Y CB 1.381 39.785 38.460 -0.094 0.000 1.292 155 Y HN 0.482 nan 8.280 nan 0.000 0.476 156 R N 2.305 122.793 120.500 -0.020 0.000 2.407 156 R HA 0.264 4.604 4.340 -0.001 0.000 0.303 156 R C -0.971 175.375 176.300 0.078 0.000 0.981 156 R CA -0.632 55.420 56.100 -0.080 0.000 0.905 156 R CB 1.279 31.541 30.300 -0.062 0.000 1.099 156 R HN 1.002 nan 8.270 nan 0.000 0.459 157 D N 0.781 121.192 120.400 0.018 0.000 2.506 157 D HA 0.222 4.861 4.640 -0.001 0.000 0.272 157 D C 0.834 177.161 176.300 0.044 0.000 1.214 157 D CA -0.630 53.438 54.000 0.113 0.000 1.067 157 D CB 0.297 41.160 40.800 0.105 0.000 1.117 157 D HN 0.325 nan 8.370 nan 0.000 0.578 158 A N -0.894 121.955 122.820 0.048 0.000 2.121 158 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 158 A C 1.375 178.962 177.584 0.005 0.000 1.154 158 A CA 1.080 53.132 52.037 0.024 0.000 0.679 158 A CB -0.647 18.370 19.000 0.029 0.000 0.795 158 A HN 0.511 nan 8.150 nan 0.000 0.458 159 E N -1.058 119.142 120.200 -0.001 0.000 2.463 159 E HA 0.103 4.453 4.350 -0.001 0.000 0.193 159 E C 0.463 177.042 176.600 -0.035 0.000 1.041 159 E CA 0.113 56.504 56.400 -0.016 0.000 0.879 159 E CB -0.048 29.643 29.700 -0.014 0.000 0.997 159 E HN 0.510 nan 8.360 nan 0.000 0.478 160 N N 1.195 119.872 118.700 -0.039 0.000 2.741 160 N HA -0.180 4.559 4.740 -0.001 0.000 0.250 160 N C -1.020 174.438 175.510 -0.086 0.000 1.115 160 N CA 0.474 53.489 53.050 -0.058 0.000 0.724 160 N CB -0.499 37.956 38.487 -0.053 0.000 1.090 160 N HN 0.072 nan 8.380 nan 0.000 0.558 161 Q N 0.539 120.280 119.800 -0.098 0.000 2.261 161 Q HA 0.240 4.580 4.340 -0.001 0.000 0.252 161 Q C 0.257 176.127 176.000 -0.216 0.000 0.915 161 Q CA -0.103 55.618 55.803 -0.137 0.000 0.915 161 Q CB 0.928 29.597 28.738 -0.116 0.000 1.204 161 Q HN 0.228 nan 8.270 nan 0.000 0.421 162 K N 2.285 122.531 120.400 -0.256 0.000 2.326 162 K HA 0.246 4.565 4.320 -0.001 0.000 0.275 162 K C -0.206 176.108 176.600 -0.477 0.000 1.018 162 K CA 0.002 56.062 56.287 -0.377 0.000 0.962 162 K CB 0.575 32.851 32.500 -0.373 0.000 0.953 162 K HN 0.494 nan 8.250 nan 0.000 0.475 163 N N 2.050 120.334 118.700 -0.694 0.000 2.264 163 N HA 0.196 4.936 4.740 -0.001 0.000 0.288 163 N C -1.276 173.853 175.510 -0.634 0.000 1.094 163 N CA -0.608 52.033 53.050 -0.681 0.000 0.817 163 N CB 1.214 39.074 38.487 -1.045 0.000 1.604 163 N HN 0.345 nan 8.380 nan 0.000 0.473 164 W N 1.491 122.683 121.300 -0.180 0.000 2.238 164 W HA 0.293 4.952 4.660 -0.001 0.000 0.321 164 W C 0.637 177.211 176.519 0.091 0.000 1.293 164 W CA -0.510 56.790 57.345 -0.074 0.000 1.204 164 W CB 0.440 29.831 29.460 -0.114 0.000 1.167 164 W HN 0.259 nan 8.180 nan 0.000 0.553 165 L N 4.783 126.263 121.223 0.428 0.000 2.433 165 L HA 0.058 4.397 4.340 -0.001 0.000 0.275 165 L C 0.204 177.160 176.870 0.144 0.000 1.128 165 L CA 0.244 55.284 54.840 0.334 0.000 0.875 165 L CB -0.221 41.926 42.059 0.146 0.000 1.171 165 L HN 0.252 nan 8.230 nan 0.000 0.463 166 D N 7.714 128.185 120.400 0.118 0.000 2.358 166 D HA 0.103 4.742 4.640 -0.001 0.000 0.258 166 D C -1.675 174.607 176.300 -0.029 0.000 1.223 166 D CA -1.738 52.282 54.000 0.033 0.000 0.886 166 D CB 1.455 42.294 40.800 0.065 0.000 1.120 166 D HN 0.414 nan 8.370 nan 0.000 0.482 167 P HA -0.054 nan 4.420 nan 0.000 0.226 167 P C 0.658 177.935 177.300 -0.038 0.000 1.153 167 P CA 0.449 63.499 63.100 -0.082 0.000 0.777 167 P CB 0.280 31.894 31.700 -0.143 0.000 0.794 168 A N -0.782 122.023 122.820 -0.025 0.000 2.251 168 A HA 0.100 4.420 4.320 -0.001 0.000 0.209 168 A C 0.992 178.579 177.584 0.005 0.000 1.187 168 A CA 0.481 52.515 52.037 -0.005 0.000 0.823 168 A CB -0.397 18.604 19.000 0.002 0.000 0.846 168 A HN 0.132 nan 8.150 nan 0.000 0.486 169 K N 0.567 120.966 120.400 -0.002 0.000 2.375 169 K HA 0.352 4.671 4.320 -0.001 0.000 0.249 169 K C -0.902 175.685 176.600 -0.022 0.000 0.942 169 K CA -0.652 55.637 56.287 0.002 0.000 0.806 169 K CB 1.824 34.335 32.500 0.018 0.000 1.227 169 K HN 0.297 nan 8.250 nan 0.000 0.430 170 E N 2.044 122.236 120.200 -0.012 0.000 2.608 170 E HA -0.133 4.216 4.350 -0.001 0.000 0.259 170 E C 0.839 177.373 176.600 -0.111 0.000 0.951 170 E CA 0.209 56.591 56.400 -0.030 0.000 0.945 170 E CB 0.387 30.095 29.700 0.014 0.000 0.916 170 E HN 0.450 nan 8.360 nan 0.000 0.477 171 I N 3.328 123.764 120.570 -0.224 0.000 2.226 171 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 171 I C 2.438 178.262 176.117 -0.488 0.000 1.100 171 I CA 1.135 62.141 61.300 -0.491 0.000 1.374 171 I CB -0.275 37.202 38.000 -0.871 0.000 1.057 171 I HN 0.560 nan 8.210 nan 0.000 0.413 172 K N 1.097 121.372 120.400 -0.207 0.000 2.107 172 K HA -0.270 4.050 4.320 -0.001 0.000 0.211 172 K C 2.000 178.620 176.600 0.032 0.000 1.049 172 K CA 1.881 58.231 56.287 0.105 0.000 0.927 172 K CB -0.028 32.576 32.500 0.174 0.000 0.714 172 K HN 0.310 nan 8.250 nan 0.000 0.452 173 K N -0.319 120.071 120.400 -0.017 0.000 2.243 173 K HA -0.074 4.246 4.320 -0.001 0.000 0.201 173 K C 2.151 178.741 176.600 -0.017 0.000 1.051 173 K CA 0.870 57.161 56.287 0.007 0.000 0.970 173 K CB 0.171 32.684 32.500 0.021 0.000 0.755 173 K HN 0.253 nan 8.250 nan 0.000 0.465 174 Q N 0.318 120.057 119.800 -0.102 0.000 2.107 174 Q HA 0.033 4.373 4.340 -0.001 0.000 0.195 174 Q C 0.254 176.079 176.000 -0.292 0.000 0.964 174 Q CA 0.628 56.342 55.803 -0.148 0.000 0.833 174 Q CB 0.453 29.063 28.738 -0.213 0.000 0.910 174 Q HN -0.011 nan 8.270 nan 0.000 0.465 175 V N 2.613 122.262 119.914 -0.442 0.000 2.304 175 V HA 0.165 4.284 4.120 -0.001 0.000 0.269 175 V C 0.705 176.784 176.094 -0.025 0.000 1.036 175 V CA -0.356 61.726 62.300 -0.364 0.000 0.840 175 V CB 1.064 32.531 31.823 -0.595 0.000 1.036 175 V HN 0.251 nan 8.190 nan 0.000 0.466 176 R N 1.365 121.889 120.500 0.040 0.000 2.090 176 R HA 0.032 4.372 4.340 -0.001 0.000 0.228 176 R C 1.403 177.785 176.300 0.137 0.000 1.110 176 R CA 0.487 56.646 56.100 0.098 0.000 0.973 176 R CB -0.213 30.129 30.300 0.070 0.000 0.869 176 R HN 0.607 nan 8.270 nan 0.000 0.440 177 S N -0.142 115.629 115.700 0.119 0.000 2.573 177 S HA 0.130 4.599 4.470 -0.001 0.000 0.277 177 S C 1.383 176.107 174.600 0.206 0.000 1.346 177 S CA 0.143 58.410 58.200 0.111 0.000 1.034 177 S CB 1.077 64.315 63.200 0.063 0.000 0.879 177 S HN 0.425 nan 8.310 nan 0.000 0.528 178 G N 2.154 110.992 108.800 0.064 0.000 2.679 178 G HA2 0.248 4.208 3.960 -0.001 0.000 0.212 178 G HA3 0.248 4.208 3.960 -0.001 0.000 0.212 178 G C 0.453 175.320 174.900 -0.054 0.000 1.137 178 G CA 0.343 45.375 45.100 -0.114 0.000 0.787 178 G HN 1.015 nan 8.290 nan 0.000 0.534 179 A N 0.653 123.535 122.820 0.103 0.000 2.915 179 A HA 0.416 4.736 4.320 -0.001 0.000 0.292 179 A C -0.581 177.208 177.584 0.341 0.000 1.632 179 A CA -0.684 51.417 52.037 0.107 0.000 1.337 179 A CB -0.459 18.418 19.000 -0.204 0.000 1.111 179 A HN 0.293 nan 8.150 nan 0.000 0.569 180 W N 2.611 123.998 121.300 0.145 0.000 1.664 180 W HA 0.244 4.903 4.660 -0.001 0.000 0.428 180 W C 0.246 176.686 176.519 -0.132 0.000 0.726 180 W CA -0.557 56.756 57.345 -0.054 0.000 1.774 180 W CB -0.724 28.849 29.460 0.189 0.000 1.801 180 W HN 0.568 nan 8.180 nan 0.000 0.243 181 H N 1.477 120.289 119.070 -0.430 0.000 2.539 181 H HA 0.397 4.952 4.556 -0.001 0.000 0.332 181 H C -0.770 174.277 175.328 -0.469 0.000 1.031 181 H CA -0.595 55.304 56.048 -0.249 0.000 1.206 181 H CB 1.305 31.014 29.762 -0.088 0.000 1.446 181 H HN -0.066 nan 8.280 nan 0.000 0.496 182 F N 0.327 120.399 119.950 0.204 0.000 2.631 182 F HA 0.370 4.897 4.527 -0.001 0.000 0.328 182 F C 0.362 176.249 175.800 0.146 0.000 1.067 182 F CA -0.907 57.197 58.000 0.172 0.000 0.969 182 F CB 2.130 41.236 39.000 0.176 0.000 1.332 182 F HN 0.287 nan 8.300 nan 0.000 0.490 183 S N 1.042 116.940 115.700 0.331 0.000 2.561 183 S HA 0.509 4.978 4.470 -0.001 0.000 0.303 183 S C -1.407 173.347 174.600 0.257 0.000 1.110 183 S CA -0.458 57.879 58.200 0.228 0.000 1.034 183 S CB 0.387 63.648 63.200 0.101 0.000 1.010 183 S HN 0.460 nan 8.310 nan 0.000 0.482 184 F N 6.095 126.131 119.950 0.144 0.000 2.424 184 F HA 0.589 5.115 4.527 -0.001 0.000 0.356 184 F C 0.107 176.010 175.800 0.172 0.000 1.110 184 F CA -0.044 58.051 58.000 0.157 0.000 1.161 184 F CB 0.450 39.486 39.000 0.060 0.000 1.115 184 F HN 0.548 nan 8.300 nan 0.000 0.507 185 N N 3.552 122.073 118.700 -0.298 0.000 2.494 185 N HA 0.310 5.050 4.740 -0.001 0.000 0.270 185 N C -1.574 173.866 175.510 -0.117 0.000 1.285 185 N CA -0.557 52.453 53.050 -0.067 0.000 0.812 185 N CB 2.401 40.914 38.487 0.042 0.000 1.557 185 N HN 0.256 nan 8.380 nan 0.000 0.487 186 V N 1.827 121.645 119.914 -0.161 0.000 2.572 186 V HA 0.073 4.192 4.120 -0.001 0.000 0.291 186 V C 1.617 177.495 176.094 -0.360 0.000 1.039 186 V CA 0.479 62.448 62.300 -0.552 0.000 1.055 186 V CB 1.143 32.373 31.823 -0.987 0.000 0.969 186 V HN 0.734 nan 8.190 nan 0.000 0.482 187 K N 3.565 123.568 120.400 -0.661 0.000 2.240 187 K HA 0.227 4.546 4.320 -0.001 0.000 0.202 187 K C -0.129 175.905 176.600 -0.943 0.000 1.053 187 K CA 0.458 56.093 56.287 -1.087 0.000 0.973 187 K CB 0.328 31.663 32.500 -1.941 0.000 0.924 187 K HN 0.504 nan 8.250 nan 0.000 0.477 188 F N 0.962 120.604 119.950 -0.514 0.000 2.403 188 F HA 0.323 4.850 4.527 -0.001 0.000 0.355 188 F C -0.955 174.887 175.800 0.070 0.000 1.119 188 F CA -0.956 56.887 58.000 -0.262 0.000 1.007 188 F CB 0.837 39.236 39.000 -1.003 0.000 1.194 188 F HN -0.101 nan 8.300 nan 0.000 0.443 189 Y N 3.985 124.447 120.300 0.271 0.000 2.393 189 Y HA 0.294 4.843 4.550 -0.001 0.000 0.338 189 Y C -1.914 174.219 175.900 0.389 0.000 1.029 189 Y CA -2.441 55.728 58.100 0.115 0.000 1.239 189 Y CB 0.489 38.765 38.460 -0.307 0.000 1.170 189 Y HN 0.351 nan 8.280 nan 0.000 0.515 190 P HA 0.008 nan 4.420 nan 0.000 0.267 190 P C -2.160 175.415 177.300 0.458 0.000 1.209 190 P CA -1.275 62.083 63.100 0.430 0.000 0.763 190 P CB 0.718 32.451 31.700 0.054 0.000 0.816 191 P HA -0.115 nan 4.420 nan 0.000 0.218 191 P C 0.149 177.513 177.300 0.108 0.000 1.149 191 P CA 1.693 64.937 63.100 0.240 0.000 0.817 191 P CB 0.243 32.031 31.700 0.146 0.000 0.785 192 D N -1.900 118.566 120.400 0.110 0.000 2.408 192 D HA 0.184 4.824 4.640 -0.001 0.000 0.261 192 D C -2.013 174.314 176.300 0.045 0.000 1.190 192 D CA -2.332 51.695 54.000 0.044 0.000 0.910 192 D CB 0.730 41.549 40.800 0.032 0.000 1.097 192 D HN -0.110 nan 8.370 nan 0.000 0.522 193 P HA -0.041 nan 4.420 nan 0.000 0.222 193 P C 1.092 178.396 177.300 0.006 0.000 1.147 193 P CA 0.595 63.708 63.100 0.022 0.000 0.790 193 P CB 0.280 32.010 31.700 0.050 0.000 0.780 194 A N -0.284 122.533 122.820 -0.005 0.000 2.125 194 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 194 A C 2.092 179.677 177.584 0.002 0.000 1.156 194 A CA 1.350 53.379 52.037 -0.014 0.000 0.671 194 A CB -1.001 17.981 19.000 -0.030 0.000 0.794 194 A HN 0.248 nan 8.150 nan 0.000 0.459 195 Q N -0.750 119.061 119.800 0.017 0.000 2.408 195 Q HA 0.244 4.584 4.340 -0.001 0.000 0.205 195 Q C -0.180 175.847 176.000 0.046 0.000 0.919 195 Q CA -0.343 55.480 55.803 0.033 0.000 0.932 195 Q CB -0.005 28.762 28.738 0.049 0.000 1.058 195 Q HN 0.610 nan 8.270 nan 0.000 0.517 196 L N 0.648 121.890 121.223 0.032 0.000 2.514 196 L HA -0.073 4.266 4.340 -0.001 0.000 0.280 196 L C 1.287 178.191 176.870 0.057 0.000 1.223 196 L CA -0.108 54.757 54.840 0.043 0.000 0.864 196 L CB 0.584 42.646 42.059 0.005 0.000 1.118 196 L HN 0.098 nan 8.230 nan 0.000 0.494 197 S N 0.653 116.403 115.700 0.082 0.000 2.428 197 S HA -0.012 4.457 4.470 -0.001 0.000 0.230 197 S C 0.319 174.948 174.600 0.048 0.000 1.014 197 S CA 0.874 59.111 58.200 0.063 0.000 0.957 197 S CB -0.030 63.215 63.200 0.074 0.000 0.784 197 S HN 0.590 nan 8.310 nan 0.000 0.499 198 E N 0.609 120.844 120.200 0.059 0.000 2.222 198 E HA 0.214 4.564 4.350 -0.001 0.000 0.267 198 E C -0.565 176.051 176.600 0.028 0.000 0.884 198 E CA -0.539 55.885 56.400 0.040 0.000 0.764 198 E CB 1.444 31.176 29.700 0.052 0.000 1.169 198 E HN -0.078 nan 8.360 nan 0.000 0.413 199 D N 1.576 121.975 120.400 -0.003 0.000 2.158 199 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 199 D C 1.584 177.867 176.300 -0.029 0.000 0.995 199 D CA 1.036 55.025 54.000 -0.019 0.000 0.846 199 D CB 0.153 40.924 40.800 -0.048 0.000 0.941 199 D HN 0.370 nan 8.370 nan 0.000 0.456 200 I N 0.848 121.376 120.570 -0.070 0.000 2.286 200 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 200 I C 1.974 178.012 176.117 -0.133 0.000 1.115 200 I CA 1.339 62.533 61.300 -0.178 0.000 1.392 200 I CB -0.477 37.397 38.000 -0.209 0.000 1.065 200 I HN -0.064 nan 8.210 nan 0.000 0.418 201 T N 0.269 114.871 114.554 0.081 0.000 2.684 201 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 201 T C 2.108 176.964 174.700 0.260 0.000 1.036 201 T CA 1.439 63.707 62.100 0.281 0.000 1.148 201 T CB -0.327 68.709 68.868 0.279 0.000 0.863 201 T HN 0.339 nan 8.240 nan 0.000 0.436 202 R N -0.439 120.144 120.500 0.139 0.000 2.096 202 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 202 R C 2.332 178.714 176.300 0.137 0.000 1.127 202 R CA 1.281 57.456 56.100 0.124 0.000 0.968 202 R CB -0.439 29.908 30.300 0.078 0.000 0.861 202 R HN 0.441 nan 8.270 nan 0.000 0.440 203 Y N 0.335 120.602 120.300 -0.055 0.000 2.145 203 Y HA -0.284 4.265 4.550 -0.001 0.000 0.286 203 Y C 1.784 177.685 175.900 0.002 0.000 1.145 203 Y CA 1.432 59.467 58.100 -0.110 0.000 1.148 203 Y CB -0.446 37.851 38.460 -0.271 0.000 0.981 203 Y HN -0.009 nan 8.280 nan 0.000 0.507 204 Y N -0.731 119.606 120.300 0.062 0.000 2.181 204 Y HA -0.219 4.331 4.550 -0.001 0.000 0.288 204 Y C 2.396 178.389 175.900 0.156 0.000 1.146 204 Y CA 1.174 59.321 58.100 0.077 0.000 1.164 204 Y CB -1.358 37.215 38.460 0.188 0.000 0.982 204 Y HN 0.228 nan 8.280 nan 0.000 0.515 205 L N -0.294 121.144 121.223 0.359 0.000 2.013 205 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 205 L C 2.293 179.275 176.870 0.187 0.000 1.073 205 L CA 1.692 56.657 54.840 0.209 0.000 0.753 205 L CB -1.158 40.999 42.059 0.163 0.000 0.890 205 L HN 0.332 nan 8.230 nan 0.000 0.432 206 C N -0.898 118.467 119.300 0.108 0.000 2.413 206 C HA -0.171 4.289 4.460 -0.001 0.000 0.276 206 C C 2.780 177.734 174.990 -0.060 0.000 1.248 206 C CA 0.779 59.799 59.018 0.004 0.000 1.742 206 C CB -1.167 26.390 27.740 -0.304 0.000 2.017 206 C HN 0.571 nan 8.230 nan 0.000 0.481 207 L N 0.481 121.630 121.223 -0.125 0.000 2.046 207 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 207 L C 2.803 179.713 176.870 0.067 0.000 1.077 207 L CA 1.740 56.532 54.840 -0.080 0.000 0.747 207 L CB -0.796 41.190 42.059 -0.123 0.000 0.896 207 L HN 0.345 nan 8.230 nan 0.000 0.432 208 Q N 0.691 120.567 119.800 0.127 0.000 2.050 208 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 208 Q C 2.149 178.280 176.000 0.219 0.000 0.980 208 Q CA 1.789 57.689 55.803 0.161 0.000 0.840 208 Q CB -0.373 28.438 28.738 0.121 0.000 0.898 208 Q HN 0.437 nan 8.270 nan 0.000 0.424 209 L N -0.197 121.204 121.223 0.296 0.000 2.131 209 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 209 L C 2.603 179.686 176.870 0.354 0.000 1.092 209 L CA 1.293 56.362 54.840 0.381 0.000 0.759 209 L CB -0.358 42.024 42.059 0.538 0.000 0.903 209 L HN 0.196 nan 8.230 nan 0.000 0.435 210 R N -0.202 120.485 120.500 0.312 0.000 2.081 210 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 210 R C 1.928 178.334 176.300 0.175 0.000 1.131 210 R CA 1.837 58.089 56.100 0.252 0.000 0.960 210 R CB -0.411 29.967 30.300 0.130 0.000 0.856 210 R HN 0.322 nan 8.270 nan 0.000 0.436 211 D N 0.630 121.113 120.400 0.139 0.000 2.084 211 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 211 D C 1.321 177.686 176.300 0.107 0.000 0.985 211 D CA 1.369 55.431 54.000 0.104 0.000 0.826 211 D CB -0.149 40.705 40.800 0.090 0.000 0.978 211 D HN 0.027 nan 8.370 nan 0.000 0.456 212 D N -0.048 120.432 120.400 0.134 0.000 2.149 212 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 212 D C 2.246 178.601 176.300 0.091 0.000 1.001 212 D CA 0.822 54.886 54.000 0.107 0.000 0.849 212 D CB -0.333 40.543 40.800 0.127 0.000 0.939 212 D HN 0.389 nan 8.370 nan 0.000 0.449 213 I N 0.230 120.878 120.570 0.131 0.000 2.163 213 I HA -0.218 3.952 4.170 -0.001 0.000 0.240 213 I C 2.475 178.656 176.117 0.108 0.000 1.081 213 I CA 0.622 61.995 61.300 0.123 0.000 1.353 213 I CB -0.176 37.929 38.000 0.176 0.000 1.054 213 I HN -0.116 nan 8.210 nan 0.000 0.407 214 V N 0.757 120.740 119.914 0.115 0.000 2.407 214 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 214 V C 2.501 178.633 176.094 0.062 0.000 1.055 214 V CA 2.178 64.534 62.300 0.094 0.000 1.049 214 V CB -0.739 31.130 31.823 0.077 0.000 0.662 214 V HN 0.617 nan 8.190 nan 0.000 0.455 215 S N -0.143 115.587 115.700 0.051 0.000 2.561 215 S HA 0.172 4.642 4.470 -0.001 0.000 0.225 215 S C 1.700 176.311 174.600 0.020 0.000 0.977 215 S CA 0.917 59.134 58.200 0.028 0.000 0.926 215 S CB 0.287 63.498 63.200 0.019 0.000 0.769 215 S HN 1.195 nan 8.310 nan 0.000 0.533 216 G N 1.541 110.359 108.800 0.029 0.000 2.176 216 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.253 216 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.253 216 G C 0.936 175.830 174.900 -0.010 0.000 0.979 216 G CA 0.324 45.434 45.100 0.015 0.000 0.641 216 G HN 0.523 nan 8.290 nan 0.000 0.530 217 R N -1.100 119.392 120.500 -0.014 0.000 2.148 217 R HA 0.157 4.497 4.340 -0.001 0.000 0.223 217 R C 0.794 177.059 176.300 -0.057 0.000 1.088 217 R CA 1.045 57.116 56.100 -0.048 0.000 0.985 217 R CB 0.025 30.298 30.300 -0.046 0.000 0.880 217 R HN 0.411 nan 8.270 nan 0.000 0.451 218 L N 1.899 123.112 121.223 -0.018 0.000 2.366 218 L HA 0.423 4.762 4.340 -0.001 0.000 0.266 218 L C -2.696 174.180 176.870 0.009 0.000 1.010 218 L CA -2.640 52.193 54.840 -0.011 0.000 0.879 218 L CB 1.384 43.454 42.059 0.018 0.000 1.228 218 L HN -0.209 nan 8.230 nan 0.000 0.439 219 P HA 0.514 nan 4.420 nan 0.000 0.274 219 P C -0.996 176.315 177.300 0.019 0.000 1.231 219 P CA -0.401 62.706 63.100 0.012 0.000 0.790 219 P CB 0.940 32.641 31.700 0.003 0.000 0.951 220 C N -1.177 118.139 119.300 0.026 0.000 3.320 220 C HA 0.718 5.178 4.460 -0.001 0.000 0.335 220 C C 0.039 175.049 174.990 0.034 0.000 1.430 220 C CA -0.891 58.139 59.018 0.021 0.000 1.271 220 C CB 1.018 28.761 27.740 0.005 0.000 1.609 220 C HN 0.649 nan 8.230 nan 0.000 0.457 221 S N 0.286 116.007 115.700 0.034 0.000 2.568 221 S HA 0.276 4.745 4.470 -0.001 0.000 0.282 221 S C 0.536 175.191 174.600 0.092 0.000 1.338 221 S CA 0.234 58.476 58.200 0.070 0.000 1.045 221 S CB 0.065 63.303 63.200 0.064 0.000 0.873 221 S HN 1.552 nan 8.310 nan 0.000 0.516 222 F N 2.921 122.861 119.950 -0.016 0.000 2.141 222 F HA -0.228 4.298 4.527 -0.001 0.000 0.300 222 F C 1.789 177.563 175.800 -0.044 0.000 1.079 222 F CA 2.232 60.216 58.000 -0.027 0.000 1.264 222 F CB -0.652 38.331 39.000 -0.029 0.000 1.011 222 F HN 0.451 nan 8.300 nan 0.000 0.487 223 V N 0.012 120.031 119.914 0.174 0.000 2.233 223 V HA -0.364 3.756 4.120 -0.001 0.000 0.247 223 V C 2.312 178.356 176.094 -0.083 0.000 1.050 223 V CA 2.567 64.906 62.300 0.065 0.000 1.010 223 V CB -1.523 30.359 31.823 0.097 0.000 0.637 223 V HN 0.465 nan 8.190 nan 0.000 0.444 224 T N 0.556 115.079 114.554 -0.052 0.000 2.777 224 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 224 T C 1.951 176.589 174.700 -0.103 0.000 1.040 224 T CA 1.447 63.508 62.100 -0.065 0.000 1.141 224 T CB -0.372 68.472 68.868 -0.039 0.000 0.868 224 T HN 0.276 nan 8.240 nan 0.000 0.444 225 L N 0.824 121.972 121.223 -0.125 0.000 2.043 225 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 225 L C 3.032 179.743 176.870 -0.265 0.000 1.075 225 L CA 1.484 56.238 54.840 -0.144 0.000 0.752 225 L CB -0.678 41.290 42.059 -0.152 0.000 0.891 225 L HN 0.278 nan 8.230 nan 0.000 0.432 226 A N -0.469 122.098 122.820 -0.421 0.000 1.897 226 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 226 A C 2.167 179.537 177.584 -0.356 0.000 1.181 226 A CA 1.211 52.948 52.037 -0.500 0.000 0.620 226 A CB -0.613 18.032 19.000 -0.593 0.000 0.821 226 A HN 0.279 nan 8.150 nan 0.000 0.443 227 L N -0.020 121.053 121.223 -0.249 0.000 2.012 227 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 227 L C 2.348 179.133 176.870 -0.142 0.000 1.073 227 L CA 1.712 56.421 54.840 -0.218 0.000 0.748 227 L CB -0.556 41.441 42.059 -0.104 0.000 0.891 227 L HN 0.416 nan 8.230 nan 0.000 0.431 228 L N -1.195 120.030 121.223 0.003 0.000 2.027 228 L HA -0.117 4.222 4.340 -0.001 0.000 0.206 228 L C 2.554 179.616 176.870 0.320 0.000 1.074 228 L CA 1.256 56.239 54.840 0.239 0.000 0.745 228 L CB -1.480 40.612 42.059 0.056 0.000 0.898 228 L HN 0.443 nan 8.230 nan 0.000 0.433 229 G N 0.202 109.022 108.800 0.034 0.000 2.513 229 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.219 229 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.219 229 G C 1.788 176.518 174.900 -0.284 0.000 1.160 229 G CA 1.402 46.358 45.100 -0.240 0.000 0.767 229 G HN 0.521 nan 8.290 nan 0.000 0.571 230 S N -0.412 115.109 115.700 -0.299 0.000 2.402 230 S HA -0.106 4.364 4.470 -0.001 0.000 0.229 230 S C 2.175 176.796 174.600 0.036 0.000 1.021 230 S CA 1.429 59.510 58.200 -0.199 0.000 0.974 230 S CB -0.544 62.526 63.200 -0.218 0.000 0.800 230 S HN 0.388 nan 8.310 nan 0.000 0.484 231 Y N 2.607 122.993 120.300 0.144 0.000 2.242 231 Y HA 0.038 4.587 4.550 -0.001 0.000 0.291 231 Y C 3.077 179.014 175.900 0.061 0.000 1.137 231 Y CA 0.901 59.065 58.100 0.108 0.000 1.181 231 Y CB -1.389 37.191 38.460 0.200 0.000 0.989 231 Y HN 0.279 nan 8.280 nan 0.000 0.527 232 T N -0.604 114.057 114.554 0.177 0.000 2.746 232 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 232 T C 2.194 176.845 174.700 -0.081 0.000 1.039 232 T CA 1.516 63.631 62.100 0.025 0.000 1.142 232 T CB -0.627 68.286 68.868 0.075 0.000 0.866 232 T HN 0.097 nan 8.240 nan 0.000 0.444 233 V N 1.218 120.981 119.914 -0.253 0.000 2.379 233 V HA -0.139 3.981 4.120 -0.001 0.000 0.245 233 V C 2.625 178.582 176.094 -0.228 0.000 1.044 233 V CA 1.609 63.606 62.300 -0.504 0.000 1.036 233 V CB -0.584 30.792 31.823 -0.745 0.000 0.664 233 V HN 0.339 nan 8.190 nan 0.000 0.453 234 Q N 0.222 120.005 119.800 -0.028 0.000 2.084 234 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 234 Q C 2.456 178.564 176.000 0.181 0.000 0.978 234 Q CA 2.253 58.198 55.803 0.236 0.000 0.844 234 Q CB -0.620 28.342 28.738 0.374 0.000 0.898 234 Q HN 0.575 nan 8.270 nan 0.000 0.426 235 S N -0.603 115.181 115.700 0.140 0.000 2.348 235 S HA -0.153 4.316 4.470 -0.001 0.000 0.221 235 S C 1.645 176.321 174.600 0.127 0.000 1.033 235 S CA 1.422 59.694 58.200 0.120 0.000 1.010 235 S CB -0.236 63.029 63.200 0.108 0.000 0.891 235 S HN 0.439 nan 8.310 nan 0.000 0.442 236 E N 0.573 120.867 120.200 0.156 0.000 2.122 236 E HA 0.116 4.465 4.350 -0.001 0.000 0.190 236 E C 2.042 178.767 176.600 0.208 0.000 0.977 236 E CA 0.677 57.207 56.400 0.216 0.000 0.820 236 E CB -0.165 29.765 29.700 0.382 0.000 0.770 236 E HN 0.531 nan 8.360 nan 0.000 0.462 237 L N -0.838 120.509 121.223 0.206 0.000 2.470 237 L HA 0.237 4.576 4.340 -0.001 0.000 0.219 237 L C 1.257 178.257 176.870 0.217 0.000 1.071 237 L CA 0.408 55.386 54.840 0.229 0.000 0.850 237 L CB 0.006 42.232 42.059 0.279 0.000 1.040 237 L HN 0.140 nan 8.230 nan 0.000 0.475 238 G N 0.562 109.498 108.800 0.228 0.000 2.615 238 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 238 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 238 G C -0.901 174.193 174.900 0.325 0.000 1.339 238 G CA -0.634 44.599 45.100 0.222 0.000 0.884 238 G HN 0.131 nan 8.290 nan 0.000 0.559 239 D N 0.005 120.524 120.400 0.199 0.000 2.488 239 D HA 0.330 4.969 4.640 -0.001 0.000 0.238 239 D C 0.624 176.968 176.300 0.073 0.000 1.138 239 D CA 0.335 54.412 54.000 0.127 0.000 0.873 239 D CB 0.251 41.090 40.800 0.065 0.000 1.183 239 D HN 0.549 nan 8.370 nan 0.000 0.458 240 Y N 1.835 121.959 120.300 -0.292 0.000 2.712 240 Y HA 0.066 4.615 4.550 -0.001 0.000 0.333 240 Y C 0.007 175.812 175.900 -0.159 0.000 1.225 240 Y CA 0.444 58.346 58.100 -0.330 0.000 1.499 240 Y CB 0.521 38.654 38.460 -0.545 0.000 1.288 240 Y HN 0.257 nan 8.280 nan 0.000 0.575 241 D N 7.243 127.061 120.400 -0.971 0.000 2.890 241 D HA 0.305 4.945 4.640 -0.001 0.000 0.233 241 D C -2.419 173.369 176.300 -0.854 0.000 1.306 241 D CA -2.119 51.490 54.000 -0.652 0.000 0.929 241 D CB 2.070 42.691 40.800 -0.299 0.000 1.512 241 D HN 0.193 nan 8.370 nan 0.000 0.568 242 P HA -0.076 nan 4.420 nan 0.000 0.223 242 P C 0.291 177.455 177.300 -0.227 0.000 1.140 242 P CA 0.952 63.873 63.100 -0.299 0.000 0.783 242 P CB 0.349 32.011 31.700 -0.063 0.000 0.759 243 D N -1.551 118.718 120.400 -0.218 0.000 2.392 243 D HA 0.018 4.657 4.640 -0.001 0.000 0.206 243 D C 1.445 177.671 176.300 -0.123 0.000 1.046 243 D CA 0.513 54.434 54.000 -0.131 0.000 0.865 243 D CB 0.403 41.150 40.800 -0.090 0.000 0.969 243 D HN 0.311 nan 8.370 nan 0.000 0.509 244 E N -0.357 119.739 120.200 -0.174 0.000 2.389 244 E HA 0.084 4.434 4.350 -0.001 0.000 0.199 244 E C 0.261 176.773 176.600 -0.148 0.000 0.978 244 E CA 0.162 56.493 56.400 -0.116 0.000 0.912 244 E CB 0.834 30.485 29.700 -0.082 0.000 0.907 244 E HN 0.037 nan 8.360 nan 0.000 0.494 245 C N 2.289 121.375 119.300 -0.356 0.000 2.225 245 C HA 0.493 4.953 4.460 -0.001 0.000 0.323 245 C C 1.186 175.993 174.990 -0.306 0.000 1.164 245 C CA -1.123 57.544 59.018 -0.585 0.000 1.565 245 C CB -0.261 26.660 27.740 -1.364 0.000 2.124 245 C HN 0.372 nan 8.230 nan 0.000 0.461 246 G N 2.348 111.116 108.800 -0.053 0.000 2.441 246 G HA2 0.240 4.200 3.960 -0.001 0.000 0.258 246 G HA3 0.240 4.200 3.960 -0.001 0.000 0.258 246 G C 0.555 175.528 174.900 0.122 0.000 1.487 246 G CA -0.114 45.015 45.100 0.048 0.000 1.058 246 G HN 0.654 nan 8.290 nan 0.000 0.552 247 S N -0.476 115.337 115.700 0.189 0.000 2.624 247 S HA 0.263 4.732 4.470 -0.001 0.000 0.246 247 S C 0.063 174.834 174.600 0.286 0.000 1.072 247 S CA 0.079 58.433 58.200 0.256 0.000 1.045 247 S CB 0.407 63.705 63.200 0.164 0.000 0.851 247 S HN 0.671 nan 8.310 nan 0.000 0.480 248 D N -0.067 120.541 120.400 0.348 0.000 2.475 248 D HA 0.017 4.657 4.640 -0.001 0.000 0.306 248 D C 0.901 177.368 176.300 0.278 0.000 1.304 248 D CA -0.230 53.918 54.000 0.247 0.000 0.862 248 D CB -0.123 40.779 40.800 0.170 0.000 1.306 248 D HN 0.306 nan 8.370 nan 0.000 0.494 249 Y N 1.172 121.565 120.300 0.154 0.000 2.571 249 Y HA 0.185 4.735 4.550 -0.001 0.000 0.294 249 Y C 1.249 177.300 175.900 0.252 0.000 1.141 249 Y CA 0.513 58.716 58.100 0.171 0.000 1.308 249 Y CB -0.881 37.674 38.460 0.158 0.000 1.002 249 Y HN 0.191 nan 8.280 nan 0.000 0.551 250 I N -2.678 117.791 120.570 -0.168 0.000 3.736 250 I HA 0.457 4.626 4.170 -0.001 0.000 0.338 250 I C 0.792 177.040 176.117 0.219 0.000 1.558 250 I CA -0.119 61.223 61.300 0.070 0.000 1.147 250 I CB 0.053 37.982 38.000 -0.119 0.000 1.275 250 I HN -0.038 nan 8.210 nan 0.000 0.454 251 S N 1.226 117.001 115.700 0.124 0.000 2.453 251 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 251 S C 1.732 176.319 174.600 -0.022 0.000 1.005 251 S CA 1.478 59.722 58.200 0.074 0.000 0.949 251 S CB -0.018 63.217 63.200 0.059 0.000 0.774 251 S HN 0.699 nan 8.310 nan 0.000 0.510 252 E N 0.817 120.963 120.200 -0.090 0.000 2.076 252 E HA 0.037 4.387 4.350 -0.001 0.000 0.190 252 E C -0.236 176.156 176.600 -0.346 0.000 0.979 252 E CA 0.434 56.680 56.400 -0.256 0.000 0.807 252 E CB -0.142 29.328 29.700 -0.384 0.000 0.761 252 E HN 0.355 nan 8.360 nan 0.000 0.454 253 F N 1.813 121.610 119.950 -0.255 0.000 2.578 253 F HA 0.151 4.678 4.527 -0.001 0.000 0.376 253 F C 0.673 176.064 175.800 -0.680 0.000 1.085 253 F CA 0.345 58.044 58.000 -0.502 0.000 1.260 253 F CB 0.502 39.069 39.000 -0.721 0.000 1.095 253 F HN -0.162 nan 8.300 nan 0.000 0.573 254 R N 3.163 123.425 120.500 -0.396 0.000 2.312 254 R HA 0.353 4.692 4.340 -0.001 0.000 0.311 254 R C -0.350 175.818 176.300 -0.219 0.000 1.004 254 R CA -0.364 55.557 56.100 -0.297 0.000 0.902 254 R CB 0.673 30.875 30.300 -0.163 0.000 1.073 254 R HN 0.553 nan 8.270 nan 0.000 0.457 255 F N 0.632 120.869 119.950 0.478 0.000 2.724 255 F HA 0.464 4.991 4.527 -0.001 0.000 0.306 255 F C 0.557 176.439 175.800 0.137 0.000 1.100 255 F CA -0.284 57.847 58.000 0.218 0.000 1.255 255 F CB 0.954 39.975 39.000 0.034 0.000 1.072 255 F HN 0.550 nan 8.300 nan 0.000 0.589 256 A N -0.801 122.207 122.820 0.314 0.000 2.599 256 A HA 0.536 4.856 4.320 -0.001 0.000 0.294 256 A C -2.197 175.502 177.584 0.192 0.000 1.055 256 A CA -0.924 51.240 52.037 0.213 0.000 0.683 256 A CB 0.182 19.287 19.000 0.175 0.000 1.278 256 A HN -0.124 nan 8.150 nan 0.000 0.412 257 P HA -0.095 nan 4.420 nan 0.000 0.217 257 P C 0.052 177.424 177.300 0.120 0.000 1.148 257 P CA 1.639 64.798 63.100 0.098 0.000 0.828 257 P CB 0.062 31.804 31.700 0.070 0.000 0.783 258 N N -1.931 116.862 118.700 0.155 0.000 2.295 258 N HA 0.176 4.915 4.740 -0.001 0.000 0.293 258 N C -0.923 174.734 175.510 0.245 0.000 1.040 258 N CA -0.463 52.688 53.050 0.170 0.000 0.840 258 N CB 0.982 39.539 38.487 0.117 0.000 1.468 258 N HN 0.017 nan 8.380 nan 0.000 0.478 259 H N 1.367 120.492 119.070 0.092 0.000 2.705 259 H HA 0.228 4.784 4.556 -0.001 0.000 0.291 259 H C -0.326 175.070 175.328 0.113 0.000 1.085 259 H CA -0.073 56.046 56.048 0.117 0.000 1.357 259 H CB 0.773 30.601 29.762 0.109 0.000 1.419 259 H HN 0.428 nan 8.280 nan 0.000 0.462 260 T N 3.838 118.465 114.554 0.123 0.000 2.882 260 T HA 0.060 4.409 4.350 -0.001 0.000 0.287 260 T C 1.365 176.128 174.700 0.105 0.000 0.992 260 T CA -0.755 61.420 62.100 0.126 0.000 1.076 260 T CB 1.317 70.283 68.868 0.164 0.000 0.961 260 T HN 0.564 nan 8.240 nan 0.000 0.490 261 K N 1.100 121.565 120.400 0.108 0.000 2.442 261 K HA -0.105 4.215 4.320 -0.001 0.000 0.198 261 K C 2.162 178.814 176.600 0.088 0.000 1.042 261 K CA 0.861 57.208 56.287 0.099 0.000 0.958 261 K CB 0.182 32.735 32.500 0.089 0.000 0.766 261 K HN 0.743 nan 8.250 nan 0.000 0.474 262 E N 0.674 120.942 120.200 0.113 0.000 2.190 262 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 262 E C 1.972 178.710 176.600 0.230 0.000 0.978 262 E CA 0.283 56.775 56.400 0.154 0.000 0.839 262 E CB -0.141 29.637 29.700 0.130 0.000 0.787 262 E HN 0.092 nan 8.360 nan 0.000 0.473 263 L N 2.091 123.432 121.223 0.197 0.000 2.012 263 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 263 L C 2.333 179.063 176.870 -0.234 0.000 1.073 263 L CA 2.242 56.983 54.840 -0.164 0.000 0.748 263 L CB -0.629 41.279 42.059 -0.251 0.000 0.891 263 L HN 0.229 nan 8.230 nan 0.000 0.431 264 E N -0.839 119.287 120.200 -0.123 0.000 2.085 264 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 264 E C 1.734 178.303 176.600 -0.052 0.000 0.994 264 E CA 1.582 57.940 56.400 -0.070 0.000 0.801 264 E CB 0.001 29.742 29.700 0.068 0.000 0.743 264 E HN 0.544 nan 8.360 nan 0.000 0.453 265 D N -0.138 120.260 120.400 -0.004 0.000 2.144 265 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 265 D C 1.809 178.082 176.300 -0.045 0.000 0.984 265 D CA 1.019 55.022 54.000 0.006 0.000 0.834 265 D CB -0.103 40.717 40.800 0.034 0.000 0.955 265 D HN 0.003 nan 8.370 nan 0.000 0.465 266 K N 0.576 120.933 120.400 -0.071 0.000 2.103 266 K HA -0.032 4.287 4.320 -0.001 0.000 0.204 266 K C 1.829 178.291 176.600 -0.231 0.000 1.052 266 K CA 0.597 56.812 56.287 -0.120 0.000 0.945 266 K CB -0.392 32.047 32.500 -0.101 0.000 0.722 266 K HN -0.068 nan 8.250 nan 0.000 0.443 267 V N 1.234 120.950 119.914 -0.330 0.000 2.287 267 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 267 V C 2.258 178.213 176.094 -0.232 0.000 1.053 267 V CA 2.081 64.131 62.300 -0.416 0.000 1.027 267 V CB -0.410 30.974 31.823 -0.731 0.000 0.646 267 V HN 0.306 nan 8.190 nan 0.000 0.447 268 I N -0.183 120.316 120.570 -0.117 0.000 2.179 268 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 268 I C 2.650 178.701 176.117 -0.109 0.000 1.088 268 I CA 2.032 63.349 61.300 0.028 0.000 1.357 268 I CB -0.460 37.614 38.000 0.123 0.000 1.051 268 I HN 0.442 nan 8.210 nan 0.000 0.409 269 E N 1.499 121.608 120.200 -0.151 0.000 2.070 269 E HA -0.248 4.101 4.350 -0.001 0.000 0.197 269 E C 2.337 178.784 176.600 -0.256 0.000 1.004 269 E CA 1.547 57.830 56.400 -0.195 0.000 0.805 269 E CB -0.095 29.522 29.700 -0.139 0.000 0.744 269 E HN 0.474 nan 8.360 nan 0.000 0.451 270 L N -0.065 120.990 121.223 -0.279 0.000 2.156 270 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 270 L C 2.802 179.263 176.870 -0.682 0.000 1.095 270 L CA 1.234 55.812 54.840 -0.438 0.000 0.770 270 L CB -0.702 41.127 42.059 -0.384 0.000 0.914 270 L HN 0.352 nan 8.230 nan 0.000 0.439 271 H N 1.122 119.903 119.070 -0.481 0.000 2.319 271 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 271 H C 2.151 177.343 175.328 -0.226 0.000 1.092 271 H CA 1.608 57.486 56.048 -0.284 0.000 1.302 271 H CB 0.277 30.019 29.762 -0.034 0.000 1.373 271 H HN 0.240 nan 8.280 nan 0.000 0.497 272 K N 0.260 120.424 120.400 -0.393 0.000 2.113 272 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 272 K C 2.446 178.883 176.600 -0.272 0.000 1.047 272 K CA 1.659 57.684 56.287 -0.437 0.000 0.928 272 K CB -0.048 32.134 32.500 -0.530 0.000 0.716 272 K HN 0.360 nan 8.250 nan 0.000 0.446 273 S N 0.192 115.707 115.700 -0.308 0.000 2.489 273 S HA -0.071 4.399 4.470 -0.001 0.000 0.228 273 S C 1.246 175.810 174.600 -0.061 0.000 0.995 273 S CA 0.480 58.559 58.200 -0.201 0.000 0.934 273 S CB -0.218 62.843 63.200 -0.231 0.000 0.771 273 S HN 0.281 nan 8.310 nan 0.000 0.522 274 H N 1.403 120.467 119.070 -0.009 0.000 2.566 274 H HA 0.355 4.911 4.556 -0.001 0.000 0.280 274 H C 0.628 176.004 175.328 0.079 0.000 1.042 274 H CA -0.110 55.979 56.048 0.069 0.000 1.168 274 H CB -0.574 29.276 29.762 0.146 0.000 1.340 274 H HN 0.442 nan 8.280 nan 0.000 0.597 275 R N 0.265 120.839 120.500 0.123 0.000 2.484 275 R HA 0.209 4.548 4.340 -0.001 0.000 0.293 275 R C 1.021 177.379 176.300 0.096 0.000 1.023 275 R CA 1.128 57.280 56.100 0.086 0.000 1.037 275 R CB 0.043 30.363 30.300 0.033 0.000 0.951 275 R HN 0.503 nan 8.270 nan 0.000 0.418 276 G N 3.410 112.268 108.800 0.096 0.000 2.213 276 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.226 276 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.226 276 G C 0.132 175.090 174.900 0.097 0.000 0.992 276 G CA 0.074 45.224 45.100 0.082 0.000 0.632 276 G HN 0.597 nan 8.290 nan 0.000 0.511 277 M N 3.550 123.230 119.600 0.133 0.000 2.188 277 M HA 0.501 4.980 4.480 -0.001 0.000 0.354 277 M C 1.150 177.521 176.300 0.119 0.000 1.342 277 M CA 0.369 55.752 55.300 0.139 0.000 1.117 277 M CB 0.548 33.263 32.600 0.192 0.000 1.670 277 M HN 0.442 nan 8.290 nan 0.000 0.466 278 T N 3.123 117.725 114.554 0.080 0.000 2.868 278 T HA 0.314 4.664 4.350 -0.001 0.000 0.292 278 T C -2.196 172.536 174.700 0.052 0.000 1.028 278 T CA -1.436 60.697 62.100 0.054 0.000 1.059 278 T CB 0.390 69.272 68.868 0.024 0.000 0.991 278 T HN 0.500 nan 8.240 nan 0.000 0.531 279 P HA -0.107 nan 4.420 nan 0.000 0.215 279 P C 1.781 179.085 177.300 0.006 0.000 1.157 279 P CA 1.653 64.770 63.100 0.029 0.000 0.874 279 P CB -0.327 31.368 31.700 -0.007 0.000 0.790 280 A N -0.128 122.681 122.820 -0.019 0.000 1.892 280 A HA -0.300 4.020 4.320 -0.001 0.000 0.218 280 A C 2.349 179.897 177.584 -0.060 0.000 1.188 280 A CA 2.168 54.184 52.037 -0.036 0.000 0.631 280 A CB -1.399 17.576 19.000 -0.042 0.000 0.822 280 A HN 0.248 nan 8.150 nan 0.000 0.447 281 E N -0.405 119.759 120.200 -0.060 0.000 2.072 281 E HA -0.049 4.300 4.350 -0.001 0.000 0.190 281 E C 2.177 178.705 176.600 -0.120 0.000 0.982 281 E CA 0.898 57.221 56.400 -0.128 0.000 0.803 281 E CB -0.282 29.390 29.700 -0.046 0.000 0.755 281 E HN 0.519 nan 8.360 nan 0.000 0.453 282 A N 1.137 123.969 122.820 0.020 0.000 1.917 282 A HA -0.274 4.045 4.320 -0.001 0.000 0.219 282 A C 1.943 179.509 177.584 -0.031 0.000 1.182 282 A CA 1.982 54.056 52.037 0.062 0.000 0.633 282 A CB -0.609 18.496 19.000 0.175 0.000 0.819 282 A HN 0.353 nan 8.150 nan 0.000 0.448 283 E N -1.463 118.734 120.200 -0.005 0.000 2.106 283 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 283 E C 2.009 178.621 176.600 0.020 0.000 0.984 283 E CA 1.269 57.689 56.400 0.033 0.000 0.806 283 E CB -0.182 29.546 29.700 0.046 0.000 0.750 283 E HN 0.645 nan 8.360 nan 0.000 0.458 284 M N -0.126 119.407 119.600 -0.110 0.000 2.117 284 M HA -0.163 4.317 4.480 -0.001 0.000 0.262 284 M C 1.913 178.064 176.300 -0.250 0.000 1.065 284 M CA 1.340 56.533 55.300 -0.179 0.000 1.114 284 M CB 0.051 32.487 32.600 -0.273 0.000 1.361 284 M HN 0.151 nan 8.290 nan 0.000 0.408 285 H N -1.413 117.467 119.070 -0.315 0.000 2.326 285 H HA -0.146 4.410 4.556 -0.001 0.000 0.301 285 H C 1.973 176.993 175.328 -0.512 0.000 1.081 285 H CA 1.892 57.602 56.048 -0.564 0.000 1.334 285 H CB -0.931 28.111 29.762 -1.199 0.000 1.385 285 H HN 0.413 nan 8.280 nan 0.000 0.504 286 F N 1.546 121.215 119.950 -0.469 0.000 2.063 286 F HA -0.287 4.240 4.527 -0.001 0.000 0.298 286 F C 2.418 178.196 175.800 -0.036 0.000 1.105 286 F CA 1.446 59.387 58.000 -0.099 0.000 1.215 286 F CB -0.552 38.458 39.000 0.016 0.000 0.972 286 F HN -0.004 nan 8.300 nan 0.000 0.483 287 L N -0.404 120.891 121.223 0.121 0.000 2.093 287 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 287 L C 2.430 179.231 176.870 -0.114 0.000 1.085 287 L CA 0.964 55.829 54.840 0.042 0.000 0.755 287 L CB -0.675 41.444 42.059 0.099 0.000 0.904 287 L HN 0.090 nan 8.230 nan 0.000 0.435 288 E N 0.144 120.279 120.200 -0.109 0.000 2.106 288 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 288 E C 1.869 178.389 176.600 -0.134 0.000 0.984 288 E CA 0.882 57.214 56.400 -0.113 0.000 0.806 288 E CB -0.302 29.361 29.700 -0.062 0.000 0.750 288 E HN 0.550 nan 8.360 nan 0.000 0.458 289 N N 0.639 119.258 118.700 -0.136 0.000 2.250 289 N HA -0.050 4.690 4.740 -0.001 0.000 0.181 289 N C 1.831 177.222 175.510 -0.197 0.000 1.017 289 N CA 1.024 53.997 53.050 -0.128 0.000 0.866 289 N CB 0.001 38.444 38.487 -0.073 0.000 0.985 289 N HN 0.072 nan 8.380 nan 0.000 0.429 290 A N 2.792 125.436 122.820 -0.293 0.000 1.902 290 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 290 A C 2.143 179.533 177.584 -0.323 0.000 1.181 290 A CA 1.723 53.599 52.037 -0.267 0.000 0.623 290 A CB -0.513 18.313 19.000 -0.290 0.000 0.818 290 A HN 0.471 nan 8.150 nan 0.000 0.443 291 K N -0.062 119.981 120.400 -0.594 0.000 2.283 291 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 291 K C 1.417 177.701 176.600 -0.526 0.000 1.048 291 K CA 1.594 57.191 56.287 -1.150 0.000 0.948 291 K CB -0.188 31.818 32.500 -0.824 0.000 0.742 291 K HN 0.379 nan 8.250 nan 0.000 0.458 292 K N 0.795 121.028 120.400 -0.279 0.000 2.459 292 K HA 0.139 4.459 4.320 -0.001 0.000 0.193 292 K C 0.353 176.905 176.600 -0.080 0.000 1.030 292 K CA 0.015 56.217 56.287 -0.143 0.000 1.026 292 K CB -0.025 32.414 32.500 -0.103 0.000 0.809 292 K HN 0.130 nan 8.250 nan 0.000 0.504 293 L N 0.522 121.707 121.223 -0.062 0.000 2.452 293 L HA -0.006 4.333 4.340 -0.001 0.000 0.267 293 L C 1.854 178.747 176.870 0.039 0.000 1.188 293 L CA -0.110 54.729 54.840 -0.001 0.000 0.821 293 L CB 1.120 43.192 42.059 0.021 0.000 1.102 293 L HN 0.068 nan 8.230 nan 0.000 0.470 294 S N 1.740 117.459 115.700 0.033 0.000 2.368 294 S HA -0.086 4.384 4.470 -0.001 0.000 0.224 294 S C 1.482 176.122 174.600 0.067 0.000 1.029 294 S CA 1.106 59.331 58.200 0.043 0.000 0.988 294 S CB 0.085 63.312 63.200 0.045 0.000 0.838 294 S HN 0.580 nan 8.310 nan 0.000 0.462 295 M N 0.924 120.555 119.600 0.050 0.000 2.494 295 M HA 0.212 4.692 4.480 -0.001 0.000 0.232 295 M C -0.071 176.203 176.300 -0.044 0.000 1.137 295 M CA -0.197 55.105 55.300 0.004 0.000 1.012 295 M CB -1.436 31.131 32.600 -0.055 0.000 1.567 295 M HN 0.424 nan 8.290 nan 0.000 0.486 296 Y N 2.266 122.503 120.300 -0.105 0.000 2.804 296 Y HA 0.224 4.773 4.550 -0.001 0.000 0.338 296 Y C 1.296 177.049 175.900 -0.246 0.000 1.252 296 Y CA 1.525 59.534 58.100 -0.152 0.000 1.576 296 Y CB -0.026 38.389 38.460 -0.075 0.000 1.223 296 Y HN 0.678 nan 8.280 nan 0.000 0.536 297 G N 3.652 111.787 108.800 -1.109 0.000 2.162 297 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 297 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 297 G C -0.394 174.175 174.900 -0.552 0.000 0.976 297 G CA 0.123 44.425 45.100 -1.329 0.000 0.655 297 G HN 0.757 nan 8.290 nan 0.000 0.533 298 V N 1.158 120.855 119.914 -0.360 0.000 2.432 298 V HA 0.439 4.558 4.120 -0.001 0.000 0.271 298 V C 0.211 176.212 176.094 -0.154 0.000 1.046 298 V CA -0.373 61.821 62.300 -0.175 0.000 0.945 298 V CB 1.672 33.439 31.823 -0.093 0.000 0.992 298 V HN 0.331 nan 8.190 nan 0.000 0.471 299 D N 5.146 125.503 120.400 -0.070 0.000 2.380 299 D HA 0.320 4.959 4.640 -0.001 0.000 0.230 299 D C -0.395 175.898 176.300 -0.011 0.000 1.154 299 D CA -0.063 53.930 54.000 -0.012 0.000 0.859 299 D CB 0.660 41.547 40.800 0.145 0.000 1.045 299 D HN 0.397 nan 8.370 nan 0.000 0.495 300 L N 4.126 125.258 121.223 -0.151 0.000 2.292 300 L HA 0.355 4.694 4.340 -0.001 0.000 0.284 300 L C -0.367 176.342 176.870 -0.269 0.000 1.065 300 L CA -0.581 54.143 54.840 -0.193 0.000 0.806 300 L CB 0.885 42.754 42.059 -0.316 0.000 1.175 300 L HN 0.471 nan 8.230 nan 0.000 0.431 301 H N 0.671 119.614 119.070 -0.212 0.000 2.689 301 H HA 0.344 4.899 4.556 -0.001 0.000 0.346 301 H C -0.797 174.425 175.328 -0.177 0.000 1.037 301 H CA -0.712 55.240 56.048 -0.159 0.000 1.234 301 H CB 1.035 30.697 29.762 -0.167 0.000 1.572 301 H HN 0.455 nan 8.280 nan 0.000 0.524 302 H N 1.314 120.373 119.070 -0.018 0.000 2.848 302 H HA 0.507 5.062 4.556 -0.001 0.000 0.341 302 H C -0.132 175.199 175.328 0.005 0.000 1.060 302 H CA 0.805 56.843 56.048 -0.016 0.000 1.444 302 H CB 0.593 30.340 29.762 -0.024 0.000 1.446 302 H HN 0.773 nan 8.280 nan 0.000 0.583 303 A N 2.478 125.375 122.820 0.129 0.000 2.581 303 A HA 0.617 4.937 4.320 -0.001 0.000 0.290 303 A C -1.143 176.534 177.584 0.155 0.000 1.119 303 A CA -1.026 51.084 52.037 0.122 0.000 0.670 303 A CB 1.505 20.543 19.000 0.063 0.000 1.280 303 A HN 0.615 nan 8.150 nan 0.000 0.425 304 K N 0.649 121.166 120.400 0.194 0.000 2.316 304 K HA 0.476 4.796 4.320 -0.001 0.000 0.251 304 K C -1.030 175.742 176.600 0.287 0.000 0.934 304 K CA -0.693 55.711 56.287 0.194 0.000 0.802 304 K CB 1.774 34.353 32.500 0.132 0.000 1.171 304 K HN 0.875 nan 8.250 nan 0.000 0.426 305 D N -0.088 120.471 120.400 0.265 0.000 2.440 305 D HA -0.033 4.607 4.640 -0.001 0.000 0.269 305 D C 0.976 177.316 176.300 0.067 0.000 1.249 305 D CA -0.354 53.776 54.000 0.216 0.000 1.055 305 D CB 0.376 41.315 40.800 0.230 0.000 1.104 305 D HN 0.364 nan 8.370 nan 0.000 0.561 306 S N -1.378 114.310 115.700 -0.020 0.000 2.447 306 S HA -0.156 4.314 4.470 -0.001 0.000 0.233 306 S C 1.321 175.932 174.600 0.018 0.000 1.006 306 S CA 0.753 58.940 58.200 -0.021 0.000 0.957 306 S CB -0.374 62.794 63.200 -0.054 0.000 0.773 306 S HN 0.438 nan 8.310 nan 0.000 0.507 307 E N 0.934 121.155 120.200 0.034 0.000 2.447 307 E HA 0.324 4.673 4.350 -0.001 0.000 0.195 307 E C 1.317 177.945 176.600 0.046 0.000 1.028 307 E CA 0.492 56.915 56.400 0.038 0.000 0.876 307 E CB 0.024 29.748 29.700 0.040 0.000 0.885 307 E HN 0.663 nan 8.360 nan 0.000 0.500 308 G N 0.002 108.837 108.800 0.059 0.000 2.131 308 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.223 308 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.223 308 G C 0.091 175.033 174.900 0.070 0.000 0.990 308 G CA 0.236 45.375 45.100 0.064 0.000 0.671 308 G HN 0.129 nan 8.290 nan 0.000 0.521 309 V N 0.618 120.580 119.914 0.080 0.000 2.546 309 V HA 0.419 4.539 4.120 -0.001 0.000 0.284 309 V C 0.659 176.815 176.094 0.103 0.000 1.050 309 V CA -0.519 61.830 62.300 0.081 0.000 0.981 309 V CB 1.509 33.379 31.823 0.078 0.000 0.990 309 V HN 0.401 nan 8.190 nan 0.000 0.474 310 E N 4.272 124.527 120.200 0.092 0.000 2.259 310 E HA 0.501 4.850 4.350 -0.001 0.000 0.281 310 E C -0.529 176.130 176.600 0.098 0.000 1.037 310 E CA -0.231 56.231 56.400 0.103 0.000 0.854 310 E CB 1.055 30.813 29.700 0.096 0.000 1.051 310 E HN 0.630 nan 8.360 nan 0.000 0.409 311 I N -0.682 119.950 120.570 0.102 0.000 3.264 311 I HA 0.636 4.806 4.170 -0.001 0.000 0.315 311 I C -0.945 175.180 176.117 0.014 0.000 1.154 311 I CA -1.398 59.949 61.300 0.078 0.000 0.962 311 I CB 1.362 39.432 38.000 0.116 0.000 1.265 311 I HN 0.326 nan 8.210 nan 0.000 0.463 312 M N 2.505 122.101 119.600 -0.008 0.000 2.259 312 M HA 0.615 5.094 4.480 -0.001 0.000 0.304 312 M C -1.797 174.483 176.300 -0.033 0.000 1.019 312 M CA -0.335 54.907 55.300 -0.098 0.000 0.922 312 M CB 1.855 34.312 32.600 -0.237 0.000 1.600 312 M HN 0.567 nan 8.290 nan 0.000 0.433 313 L N 4.462 125.619 121.223 -0.110 0.000 2.272 313 L HA 0.622 4.961 4.340 -0.001 0.000 0.284 313 L C 0.524 177.358 176.870 -0.060 0.000 1.045 313 L CA -0.722 54.032 54.840 -0.143 0.000 0.842 313 L CB 0.817 42.672 42.059 -0.339 0.000 1.224 313 L HN 0.848 nan 8.230 nan 0.000 0.430 314 G N 2.719 111.533 108.800 0.023 0.000 2.395 314 G HA2 0.537 4.496 3.960 -0.001 0.000 0.283 314 G HA3 0.537 4.496 3.960 -0.001 0.000 0.283 314 G C -0.486 174.392 174.900 -0.037 0.000 1.178 314 G CA -0.298 44.815 45.100 0.021 0.000 0.837 314 G HN 0.271 nan 8.290 nan 0.000 0.518 315 V N 1.095 120.967 119.914 -0.069 0.000 2.459 315 V HA 0.656 4.776 4.120 -0.001 0.000 0.295 315 V C 0.484 176.450 176.094 -0.215 0.000 1.029 315 V CA -0.780 61.431 62.300 -0.148 0.000 0.874 315 V CB 0.312 31.987 31.823 -0.246 0.000 0.985 315 V HN 1.214 nan 8.190 nan 0.000 0.438 316 C N 2.040 121.269 119.300 -0.118 0.000 3.292 316 C HA 0.888 5.348 4.460 -0.001 0.000 0.369 316 C C 1.785 176.881 174.990 0.177 0.000 1.664 316 C CA -0.048 58.977 59.018 0.011 0.000 1.204 316 C CB 1.165 28.880 27.740 -0.042 0.000 1.978 316 C HN 1.027 nan 8.230 nan 0.000 0.435 317 A N 0.915 123.641 122.820 -0.157 0.000 1.948 317 A HA -0.107 4.213 4.320 -0.001 0.000 0.220 317 A C 2.261 179.785 177.584 -0.100 0.000 1.177 317 A CA 3.299 54.821 52.037 -0.858 0.000 0.636 317 A CB -1.290 16.913 19.000 -1.327 0.000 0.815 317 A HN 1.816 nan 8.150 nan 0.000 0.449 318 S N -2.292 113.346 115.700 -0.103 0.000 2.425 318 S HA 0.446 4.915 4.470 -0.001 0.000 0.225 318 S C 1.036 175.389 174.600 -0.412 0.000 1.024 318 S CA 1.060 59.193 58.200 -0.111 0.000 0.951 318 S CB -0.132 63.000 63.200 -0.113 0.000 0.796 318 S HN 1.674 nan 8.310 nan 0.000 0.498 319 G N 0.382 108.769 108.800 -0.690 0.000 2.360 319 G HA2 0.384 4.343 3.960 -0.001 0.000 0.276 319 G HA3 0.384 4.343 3.960 -0.001 0.000 0.276 319 G C -2.131 172.239 174.900 -0.884 0.000 1.256 319 G CA -0.455 43.816 45.100 -1.382 0.000 0.890 319 G HN 0.505 nan 8.290 nan 0.000 0.486 320 L N 0.510 121.337 121.223 -0.661 0.000 2.309 320 L HA 0.851 5.191 4.340 -0.001 0.000 0.282 320 L C -0.494 176.301 176.870 -0.123 0.000 1.036 320 L CA -0.679 54.017 54.840 -0.240 0.000 0.806 320 L CB 1.224 43.269 42.059 -0.023 0.000 1.220 320 L HN 0.503 nan 8.230 nan 0.000 0.429 321 L N 5.898 127.061 121.223 -0.100 0.000 2.346 321 L HA 0.562 4.902 4.340 -0.001 0.000 0.274 321 L C -0.752 176.063 176.870 -0.091 0.000 1.007 321 L CA -0.683 54.067 54.840 -0.150 0.000 0.818 321 L CB 2.011 44.015 42.059 -0.092 0.000 1.284 321 L HN 0.546 nan 8.230 nan 0.000 0.424 322 I N 1.995 122.459 120.570 -0.176 0.000 2.433 322 I HA 0.356 4.526 4.170 -0.001 0.000 0.292 322 I C -1.194 174.817 176.117 -0.177 0.000 1.001 322 I CA -0.576 60.670 61.300 -0.089 0.000 1.119 322 I CB 1.694 39.685 38.000 -0.016 0.000 1.289 322 I HN 0.420 nan 8.210 nan 0.000 0.438 323 Y N 5.539 125.788 120.300 -0.085 0.000 2.364 323 Y HA 0.630 5.179 4.550 -0.001 0.000 0.340 323 Y C 0.157 176.034 175.900 -0.039 0.000 0.975 323 Y CA -0.604 57.455 58.100 -0.068 0.000 1.089 323 Y CB 1.944 40.354 38.460 -0.084 0.000 1.192 323 Y HN 0.509 nan 8.280 nan 0.000 0.454 328 R N 2.856 123.337 120.500 -0.031 0.000 2.389 328 R HA 0.402 4.742 4.340 -0.001 0.000 0.295 328 R C 0.445 176.586 176.300 -0.265 0.000 1.075 328 R CA 0.007 55.896 56.100 -0.352 0.000 1.005 328 R CB 0.846 30.803 30.300 -0.571 0.000 0.987 328 R HN 0.718 nan 8.270 nan 0.000 0.452 329 I N 0.909 121.297 120.570 -0.304 0.000 4.728 329 I HA 0.298 4.468 4.170 -0.001 0.000 0.233 329 I C 0.608 176.573 176.117 -0.253 0.000 1.004 329 I CA -0.622 60.558 61.300 -0.200 0.000 1.677 329 I CB -0.525 37.411 38.000 -0.107 0.000 1.509 329 I HN 0.411 nan 8.210 nan 0.000 0.463 330 N N 1.159 119.691 118.700 -0.281 0.000 2.530 330 N HA 0.486 5.225 4.740 -0.001 0.000 0.283 330 N C -1.047 174.160 175.510 -0.505 0.000 1.238 330 N CA -0.447 52.366 53.050 -0.396 0.000 0.971 330 N CB 1.908 40.151 38.487 -0.407 0.000 1.195 330 N HN 0.265 nan 8.380 nan 0.000 0.583 331 R N 1.012 121.093 120.500 -0.698 0.000 2.572 331 R HA 0.253 4.593 4.340 -0.001 0.000 0.273 331 R C -1.802 174.091 176.300 -0.679 0.000 1.168 331 R CA -0.387 55.374 56.100 -0.565 0.000 1.021 331 R CB 0.265 30.346 30.300 -0.365 0.000 1.249 331 R HN 0.381 nan 8.270 nan 0.000 0.423 332 F N 3.290 123.135 119.950 -0.175 0.000 2.366 332 F HA 0.490 5.016 4.527 -0.001 0.000 0.366 332 F C 0.789 176.420 175.800 -0.281 0.000 1.096 332 F CA -0.650 57.249 58.000 -0.168 0.000 1.060 332 F CB 1.812 40.746 39.000 -0.111 0.000 1.282 332 F HN 0.585 nan 8.300 nan 0.000 0.450 333 A N 2.976 125.746 122.820 -0.083 0.000 2.561 333 A HA -0.008 4.311 4.320 -0.001 0.000 0.234 333 A C 0.975 178.525 177.584 -0.057 0.000 1.055 333 A CA -0.221 51.734 52.037 -0.137 0.000 0.756 333 A CB 0.233 19.210 19.000 -0.038 0.000 0.986 333 A HN 1.034 nan 8.150 nan 0.000 0.505 334 W N 1.719 123.090 121.300 0.119 0.000 2.304 334 W HA -0.170 4.490 4.660 -0.001 0.000 0.315 334 W C -0.511 176.103 176.519 0.157 0.000 1.233 334 W CA 1.630 59.077 57.345 0.170 0.000 1.261 334 W CB -1.208 28.339 29.460 0.146 0.000 1.150 334 W HN 0.611 nan 8.180 nan 0.000 0.494 335 P HA -0.239 nan 4.420 nan 0.000 0.218 335 P C 0.904 178.304 177.300 0.166 0.000 1.147 335 P CA 1.909 65.135 63.100 0.210 0.000 0.827 335 P CB -0.133 31.646 31.700 0.132 0.000 0.778 336 K N -1.324 119.170 120.400 0.156 0.000 2.358 336 K HA 0.168 4.487 4.320 -0.001 0.000 0.197 336 K C 0.306 176.962 176.600 0.093 0.000 1.025 336 K CA -0.052 56.298 56.287 0.107 0.000 1.104 336 K CB 0.372 32.936 32.500 0.106 0.000 0.855 336 K HN 0.098 nan 8.250 nan 0.000 0.531 337 V N 3.117 123.131 119.914 0.166 0.000 2.368 337 V HA 0.169 4.289 4.120 -0.001 0.000 0.266 337 V C 1.528 177.692 176.094 0.117 0.000 1.045 337 V CA -0.155 62.231 62.300 0.144 0.000 0.899 337 V CB 0.990 32.998 31.823 0.307 0.000 1.006 337 V HN 0.063 nan 8.190 nan 0.000 0.470 338 L N 3.008 124.254 121.223 0.038 0.000 2.307 338 L HA 0.288 4.627 4.340 -0.001 0.000 0.211 338 L C 0.907 177.775 176.870 -0.003 0.000 1.099 338 L CA 0.703 55.553 54.840 0.017 0.000 0.816 338 L CB 0.017 42.073 42.059 -0.004 0.000 0.952 338 L HN 0.620 nan 8.230 nan 0.000 0.455 339 K N 0.399 120.800 120.400 0.003 0.000 2.557 339 K HA 0.540 4.859 4.320 -0.001 0.000 0.261 339 K C -1.780 174.845 176.600 0.042 0.000 0.932 339 K CA -0.432 55.862 56.287 0.011 0.000 0.829 339 K CB 2.035 34.536 32.500 0.001 0.000 1.358 339 K HN -0.082 nan 8.250 nan 0.000 0.430 340 I N 2.738 123.372 120.570 0.107 0.000 2.466 340 I HA 0.416 4.585 4.170 -0.001 0.000 0.289 340 I C -0.810 175.552 176.117 0.409 0.000 1.026 340 I CA -0.503 60.900 61.300 0.173 0.000 1.078 340 I CB 2.235 40.372 38.000 0.229 0.000 1.249 340 I HN 0.561 nan 8.210 nan 0.000 0.429 341 S N 4.168 120.041 115.700 0.289 0.000 2.661 341 S HA 0.776 5.245 4.470 -0.001 0.000 0.285 341 S C -1.369 173.390 174.600 0.265 0.000 1.138 341 S CA -0.789 57.558 58.200 0.244 0.000 0.855 341 S CB 2.189 65.445 63.200 0.094 0.000 1.136 341 S HN 0.592 nan 8.310 nan 0.000 0.484 342 Y N -0.898 119.368 120.300 -0.057 0.000 2.571 342 Y HA 0.835 5.385 4.550 -0.001 0.000 0.341 342 Y C -1.233 174.717 175.900 0.084 0.000 1.076 342 Y CA -0.947 57.195 58.100 0.070 0.000 1.029 342 Y CB 1.455 39.939 38.460 0.040 0.000 1.308 342 Y HN 0.506 nan 8.280 nan 0.000 0.461 343 K N 3.729 124.250 120.400 0.202 0.000 2.588 343 K HA 0.457 4.777 4.320 -0.001 0.000 0.250 343 K C -0.534 176.231 176.600 0.276 0.000 0.972 343 K CA -0.418 55.941 56.287 0.120 0.000 0.821 343 K CB 1.883 34.463 32.500 0.133 0.000 1.249 343 K HN 1.075 nan 8.250 nan 0.000 0.442 344 R N 1.153 121.828 120.500 0.291 0.000 3.923 344 R HA -0.334 4.006 4.340 -0.001 0.000 0.400 344 R C 0.746 177.269 176.300 0.372 0.000 0.241 344 R CA 1.789 58.051 56.100 0.270 0.000 1.284 344 R CB -1.264 29.119 30.300 0.138 0.000 1.006 344 R HN 0.649 nan 8.270 nan 0.000 0.559 345 N N 1.401 120.235 118.700 0.224 0.000 2.512 345 N HA 0.032 4.771 4.740 -0.001 0.000 0.183 345 N C -0.451 175.143 175.510 0.141 0.000 1.073 345 N CA 0.699 53.849 53.050 0.167 0.000 0.911 345 N CB -0.016 38.542 38.487 0.119 0.000 0.964 345 N HN 0.195 nan 8.380 nan 0.000 0.447 346 N N -0.189 118.593 118.700 0.137 0.000 2.417 346 N HA 0.209 4.949 4.740 -0.001 0.000 0.300 346 N C -1.402 174.071 175.510 -0.063 0.000 1.102 346 N CA -0.435 52.595 53.050 -0.033 0.000 0.886 346 N CB 1.553 39.912 38.487 -0.214 0.000 1.203 346 N HN -0.038 nan 8.380 nan 0.000 0.496 347 F N 1.865 121.610 119.950 -0.340 0.000 2.507 347 F HA 0.503 5.029 4.527 -0.001 0.000 0.325 347 F C -1.585 174.041 175.800 -0.290 0.000 1.116 347 F CA -0.728 57.194 58.000 -0.130 0.000 0.930 347 F CB 0.841 39.898 39.000 0.095 0.000 1.146 347 F HN 0.339 nan 8.300 nan 0.000 0.447 348 Y N 6.607 126.613 120.300 -0.490 0.000 2.462 348 Y HA 0.624 5.174 4.550 -0.001 0.000 0.346 348 Y C -0.319 175.264 175.900 -0.528 0.000 0.976 348 Y CA -1.346 56.532 58.100 -0.370 0.000 1.044 348 Y CB 1.824 40.174 38.460 -0.183 0.000 1.230 348 Y HN 0.615 nan 8.280 nan 0.000 0.455 349 I N -0.143 120.344 120.570 -0.138 0.000 2.545 349 I HA 0.653 4.822 4.170 -0.001 0.000 0.292 349 I C -1.215 174.840 176.117 -0.102 0.000 1.040 349 I CA -1.077 60.150 61.300 -0.122 0.000 1.068 349 I CB 2.262 40.190 38.000 -0.120 0.000 1.251 349 I HN 0.469 nan 8.210 nan 0.000 0.424 350 K N 7.171 127.518 120.400 -0.087 0.000 2.185 350 K HA 0.710 5.029 4.320 -0.001 0.000 0.269 350 K C -1.042 175.489 176.600 -0.114 0.000 0.987 350 K CA -0.658 55.575 56.287 -0.090 0.000 0.865 350 K CB 1.678 34.144 32.500 -0.058 0.000 1.090 350 K HN 0.824 nan 8.250 nan 0.000 0.450 351 I N -0.274 120.210 120.570 -0.144 0.000 3.174 351 I HA 0.528 4.697 4.170 -0.001 0.000 0.313 351 I C -0.906 175.113 176.117 -0.162 0.000 1.155 351 I CA -1.275 59.934 61.300 -0.151 0.000 0.977 351 I CB 2.148 40.005 38.000 -0.238 0.000 1.248 351 I HN 0.355 nan 8.210 nan 0.000 0.453 352 R N 2.346 122.748 120.500 -0.163 0.000 2.287 352 R HA 0.472 4.811 4.340 -0.001 0.000 0.316 352 R C -2.612 173.503 176.300 -0.309 0.000 1.050 352 R CA -1.513 54.428 56.100 -0.265 0.000 0.983 352 R CB 1.039 31.242 30.300 -0.161 0.000 1.140 352 R HN 0.438 nan 8.270 nan 0.000 0.528 353 P HA 0.339 nan 4.420 nan 0.000 0.278 353 P C 0.052 177.165 177.300 -0.312 0.000 1.266 353 P CA -0.074 62.840 63.100 -0.311 0.000 0.807 353 P CB 0.967 32.551 31.700 -0.193 0.000 1.094 354 G N -0.116 108.638 108.800 -0.077 0.000 2.692 354 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.686 354 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.686 354 G C 0.595 175.444 174.900 -0.084 0.000 1.243 354 G CA 0.020 45.129 45.100 0.014 0.000 0.782 354 G HN 0.592 nan 8.290 nan 0.000 0.625 355 E N -0.217 119.887 120.200 -0.161 0.000 2.160 355 E HA -0.066 4.284 4.350 -0.001 0.000 0.195 355 E C 1.407 177.619 176.600 -0.646 0.000 0.991 355 E CA 1.620 57.743 56.400 -0.462 0.000 0.810 355 E CB -0.095 29.195 29.700 -0.683 0.000 0.742 355 E HN 0.496 nan 8.360 nan 0.000 0.466 356 F N 0.440 120.409 119.950 0.032 0.000 2.661 356 F HA 0.278 4.805 4.527 -0.001 0.000 0.306 356 F C -0.179 175.628 175.800 0.012 0.000 1.094 356 F CA -0.093 57.923 58.000 0.027 0.000 1.254 356 F CB 0.447 39.471 39.000 0.040 0.000 1.040 356 F HN -0.124 nan 8.300 nan 0.000 0.562 357 E N 0.754 120.985 120.200 0.051 0.000 2.230 357 E HA -0.292 4.058 4.350 -0.001 0.000 0.206 357 E C 0.588 177.201 176.600 0.023 0.000 1.309 357 E CA 0.305 56.684 56.400 -0.035 0.000 0.697 357 E CB -1.602 28.084 29.700 -0.023 0.000 1.146 357 E HN 0.638 nan 8.360 nan 0.000 0.363 358 Q N -0.660 119.204 119.800 0.107 0.000 2.408 358 Q HA 0.147 4.487 4.340 -0.001 0.000 0.205 358 Q C 0.529 176.690 176.000 0.268 0.000 0.919 358 Q CA 0.736 56.664 55.803 0.210 0.000 0.932 358 Q CB 0.299 29.212 28.738 0.292 0.000 1.058 358 Q HN 0.503 nan 8.270 nan 0.000 0.517 359 F N -2.016 117.959 119.950 0.042 0.000 2.685 359 F HA 0.594 5.120 4.527 -0.001 0.000 0.315 359 F C -1.219 174.591 175.800 0.017 0.000 1.126 359 F CA -1.435 56.580 58.000 0.025 0.000 0.950 359 F CB 1.333 40.345 39.000 0.021 0.000 1.360 359 F HN -0.338 nan 8.300 nan 0.000 0.469 360 E N 0.829 121.087 120.200 0.097 0.000 2.202 360 E HA 0.563 4.912 4.350 -0.001 0.000 0.272 360 E C -1.390 175.264 176.600 0.089 0.000 0.951 360 E CA -1.143 55.246 56.400 -0.018 0.000 0.813 360 E CB 2.069 31.773 29.700 0.008 0.000 1.151 360 E HN 0.633 nan 8.360 nan 0.000 0.398 361 S N 1.246 116.939 115.700 -0.011 0.000 2.547 361 S HA 0.379 4.849 4.470 -0.001 0.000 0.281 361 S C -1.123 173.462 174.600 -0.026 0.000 1.118 361 S CA -0.596 57.633 58.200 0.048 0.000 0.947 361 S CB 1.618 64.880 63.200 0.104 0.000 1.053 361 S HN 0.364 nan 8.310 nan 0.000 0.482 362 T N 5.018 119.561 114.554 -0.018 0.000 2.758 362 T HA 0.539 4.888 4.350 -0.001 0.000 0.285 362 T C -0.389 174.297 174.700 -0.024 0.000 0.981 362 T CA -0.260 61.816 62.100 -0.040 0.000 0.965 362 T CB 0.251 69.076 68.868 -0.071 0.000 0.927 362 T HN 0.544 nan 8.240 nan 0.000 0.448 363 I N 2.405 122.947 120.570 -0.048 0.000 2.412 363 I HA 0.635 4.804 4.170 -0.001 0.000 0.296 363 I C 0.765 176.791 176.117 -0.151 0.000 0.987 363 I CA -0.693 60.537 61.300 -0.116 0.000 1.180 363 I CB 1.785 39.710 38.000 -0.125 0.000 1.340 363 I HN 0.657 nan 8.210 nan 0.000 0.455 364 G N 5.131 113.723 108.800 -0.346 0.000 2.495 364 G HA2 0.772 4.732 3.960 -0.001 0.000 0.318 364 G HA3 0.772 4.732 3.960 -0.001 0.000 0.318 364 G C -1.433 173.009 174.900 -0.763 0.000 1.257 364 G CA -0.284 44.592 45.100 -0.373 0.000 0.962 364 G HN 0.311 nan 8.290 nan 0.000 0.483 365 F N 0.036 119.951 119.950 -0.057 0.000 2.556 365 F HA 0.530 5.056 4.527 -0.001 0.000 0.314 365 F C 0.226 176.025 175.800 -0.001 0.000 1.106 365 F CA -0.969 57.056 58.000 0.043 0.000 0.911 365 F CB 3.044 42.142 39.000 0.162 0.000 1.190 365 F HN 0.335 nan 8.300 nan 0.000 0.448 366 K N 2.992 123.504 120.400 0.187 0.000 2.213 366 K HA 0.703 5.023 4.320 -0.001 0.000 0.270 366 K C -1.414 175.269 176.600 0.138 0.000 1.002 366 K CA -0.406 55.952 56.287 0.119 0.000 0.868 366 K CB 0.817 33.370 32.500 0.088 0.000 1.093 366 K HN 0.592 nan 8.250 nan 0.000 0.454 367 L N 5.987 127.280 121.223 0.116 0.000 2.358 367 L HA 0.441 4.780 4.340 -0.001 0.000 0.268 367 L C -1.728 175.185 176.870 0.072 0.000 1.032 367 L CA -2.146 52.749 54.840 0.092 0.000 0.805 367 L CB 1.487 43.588 42.059 0.069 0.000 1.253 367 L HN 0.606 nan 8.230 nan 0.000 0.452 368 P HA -0.052 nan 4.420 nan 0.000 0.222 368 P C -1.193 176.132 177.300 0.041 0.000 1.147 368 P CA 0.934 64.056 63.100 0.036 0.000 0.790 368 P CB 0.081 31.787 31.700 0.009 0.000 0.780 369 N N -4.648 114.081 118.700 0.048 0.000 3.185 369 N HA -0.008 4.731 4.740 -0.001 0.000 0.238 369 N C 0.499 176.059 175.510 0.084 0.000 1.451 369 N CA -0.808 52.283 53.050 0.068 0.000 0.888 369 N CB -0.388 38.130 38.487 0.050 0.000 1.413 369 N HN -0.233 nan 8.380 nan 0.000 0.511 370 H N -0.038 119.061 119.070 0.048 0.000 2.422 370 H HA 0.038 4.593 4.556 -0.001 0.000 0.298 370 H C 0.880 176.217 175.328 0.015 0.000 1.098 370 H CA 1.585 57.669 56.048 0.059 0.000 1.315 370 H CB 0.331 30.140 29.762 0.078 0.000 1.382 370 H HN 0.499 nan 8.280 nan 0.000 0.523 371 R N -0.071 120.337 120.500 -0.153 0.000 2.090 371 R HA 0.001 4.340 4.340 -0.001 0.000 0.228 371 R C 2.621 178.820 176.300 -0.168 0.000 1.110 371 R CA 0.790 56.770 56.100 -0.200 0.000 0.973 371 R CB -0.088 30.184 30.300 -0.047 0.000 0.869 371 R HN 0.292 nan 8.270 nan 0.000 0.440 372 A N 1.269 124.035 122.820 -0.091 0.000 1.902 372 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 372 A C 2.342 179.876 177.584 -0.083 0.000 1.181 372 A CA 1.647 53.657 52.037 -0.046 0.000 0.623 372 A CB -0.527 18.473 19.000 -0.001 0.000 0.818 372 A HN 0.376 nan 8.150 nan 0.000 0.443 373 A N 0.020 122.774 122.820 -0.109 0.000 1.877 373 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 373 A C 2.087 179.527 177.584 -0.241 0.000 1.186 373 A CA 2.351 54.337 52.037 -0.086 0.000 0.620 373 A CB -0.460 18.569 19.000 0.048 0.000 0.822 373 A HN 0.480 nan 8.150 nan 0.000 0.443 374 K N -0.138 119.933 120.400 -0.550 0.000 2.057 374 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 374 K C 2.174 178.671 176.600 -0.173 0.000 1.049 374 K CA 1.688 57.572 56.287 -0.672 0.000 0.931 374 K CB -0.279 31.757 32.500 -0.774 0.000 0.714 374 K HN 0.421 nan 8.250 nan 0.000 0.440 375 R N -0.260 120.172 120.500 -0.112 0.000 2.081 375 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 375 R C 2.231 178.521 176.300 -0.016 0.000 1.131 375 R CA 1.444 57.547 56.100 0.005 0.000 0.960 375 R CB -0.506 29.817 30.300 0.038 0.000 0.856 375 R HN 0.200 nan 8.270 nan 0.000 0.436 376 L N -0.026 121.087 121.223 -0.183 0.000 1.994 376 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 376 L C 1.963 178.687 176.870 -0.243 0.000 1.071 376 L CA 1.823 56.341 54.840 -0.537 0.000 0.745 376 L CB -0.827 40.752 42.059 -0.799 0.000 0.892 376 L HN 0.268 nan 8.230 nan 0.000 0.431 377 W N 0.663 121.876 121.300 -0.145 0.000 2.321 377 W HA -0.304 4.355 4.660 -0.001 0.000 0.306 377 W C 2.606 179.217 176.519 0.153 0.000 1.217 377 W CA 2.383 59.855 57.345 0.211 0.000 1.257 377 W CB -0.169 29.479 29.460 0.313 0.000 1.145 377 W HN 0.084 nan 8.180 nan 0.000 0.509 378 K N 0.317 120.782 120.400 0.109 0.000 2.025 378 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 378 K C 1.957 178.502 176.600 -0.092 0.000 1.049 378 K CA 2.088 58.317 56.287 -0.097 0.000 0.933 378 K CB -1.150 31.424 32.500 0.124 0.000 0.714 378 K HN 0.142 nan 8.250 nan 0.000 0.438 379 V N 0.260 120.193 119.914 0.031 0.000 2.324 379 V HA -0.374 3.745 4.120 -0.001 0.000 0.250 379 V C 2.436 178.643 176.094 0.189 0.000 1.060 379 V CA 2.090 64.472 62.300 0.137 0.000 1.042 379 V CB -0.457 31.479 31.823 0.188 0.000 0.650 379 V HN 0.455 nan 8.190 nan 0.000 0.450 380 C N -1.071 118.276 119.300 0.078 0.000 2.432 380 C HA -0.120 4.339 4.460 -0.001 0.000 0.277 380 C C 2.685 177.689 174.990 0.023 0.000 1.249 380 C CA 0.962 60.100 59.018 0.201 0.000 1.725 380 C CB -0.899 27.031 27.740 0.316 0.000 2.028 380 C HN 0.452 nan 8.230 nan 0.000 0.477 381 V N 0.884 120.664 119.914 -0.224 0.000 2.287 381 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 381 V C 2.365 178.347 176.094 -0.187 0.000 1.053 381 V CA 2.143 64.240 62.300 -0.339 0.000 1.027 381 V CB -0.769 30.636 31.823 -0.697 0.000 0.646 381 V HN 0.612 nan 8.190 nan 0.000 0.447 382 E N -1.127 119.013 120.200 -0.100 0.000 2.077 382 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 382 E C 2.247 178.838 176.600 -0.015 0.000 0.989 382 E CA 1.302 57.686 56.400 -0.026 0.000 0.800 382 E CB -0.209 29.520 29.700 0.049 0.000 0.746 382 E HN 0.694 nan 8.360 nan 0.000 0.452 383 H N -0.515 118.607 119.070 0.086 0.000 2.353 383 H HA -0.130 4.426 4.556 -0.001 0.000 0.300 383 H C 2.337 177.531 175.328 -0.225 0.000 1.090 383 H CA 1.477 57.630 56.048 0.176 0.000 1.327 383 H CB -0.042 30.005 29.762 0.476 0.000 1.383 383 H HN 0.293 nan 8.280 nan 0.000 0.508 384 H N 1.007 119.709 119.070 -0.613 0.000 2.293 384 H HA -0.092 4.463 4.556 -0.001 0.000 0.300 384 H C 1.689 176.727 175.328 -0.483 0.000 1.082 384 H CA 1.911 57.366 56.048 -0.989 0.000 1.308 384 H CB 0.024 29.162 29.762 -1.040 0.000 1.375 384 H HN 0.215 nan 8.280 nan 0.000 0.495 385 T N 1.063 115.492 114.554 -0.207 0.000 2.665 385 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 385 T C 1.861 176.354 174.700 -0.346 0.000 1.035 385 T CA 1.662 63.641 62.100 -0.201 0.000 1.151 385 T CB -0.758 68.023 68.868 -0.146 0.000 0.862 385 T HN 0.260 nan 8.240 nan 0.000 0.438 386 F N 0.769 120.339 119.950 -0.632 0.000 2.084 386 F HA 0.023 4.549 4.527 -0.001 0.000 0.296 386 F C 1.707 177.036 175.800 -0.786 0.000 1.111 386 F CA 1.133 58.580 58.000 -0.922 0.000 1.224 386 F CB -0.330 37.590 39.000 -1.800 0.000 0.991 386 F HN 0.073 nan 8.300 nan 0.000 0.471 387 F N -0.187 119.535 119.950 -0.379 0.000 2.512 387 F HA 0.098 4.625 4.527 -0.001 0.000 0.296 387 F C 2.215 177.821 175.800 -0.324 0.000 1.110 387 F CA 0.795 58.629 58.000 -0.276 0.000 1.446 387 F CB -0.238 38.760 39.000 -0.004 0.000 1.092 387 F HN -0.153 nan 8.300 nan 0.000 0.554 388 R N -0.495 119.808 120.500 -0.328 0.000 2.287 388 R HA 0.310 4.649 4.340 -0.001 0.000 0.197 388 R C 0.293 176.423 176.300 -0.283 0.000 0.900 388 R CA 0.380 56.276 56.100 -0.341 0.000 1.052 388 R CB 0.296 30.190 30.300 -0.677 0.000 1.117 388 R HN 0.216 nan 8.270 nan 0.000 0.568 389 L N 2.102 123.137 121.223 -0.314 0.000 2.825 389 L HA 0.355 4.695 4.340 -0.001 0.000 0.236 389 L C -0.708 175.981 176.870 -0.302 0.000 1.301 389 L CA -0.412 54.289 54.840 -0.232 0.000 0.977 389 L CB 0.419 42.384 42.059 -0.157 0.000 1.300 389 L HN -0.091 nan 8.230 nan 0.000 0.486 390 L N 0.000 121.016 121.223 -0.345 0.000 2.949 390 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 390 L CA 0.000 54.575 54.840 -0.441 0.000 0.813 390 L CB 0.000 41.828 42.059 -0.385 0.000 0.961 390 L HN 0.000 nan 8.230 nan 0.000 0.502