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 3coh_1_B DATA FIRST_RESID 128 DATA SEQUENCE WALEDFEIGR PLGKGKFGNV YLAREKNSKF ILALKVLFKA QLEKAGVEHQ DATA SEQUENCE LRREVEIQSH LRHPNILRLY GYFHDSTRVY LILEYAPLGT VYRELQKLSK DATA SEQUENCE FDEQRTATYI TELANALSYC HSKKVIHRDI KPENLLLGSA GELKIADXXX DATA SEQUENCE XXXXXXXXXX XLCGTLDYLP PEMIEGRMHD EKVDLWSLGV LCYEFLVGKP DATA SEQUENCE PFEANTYQDT YKRISRVEFT FPDFVTEGAR DLISRLLKHN PSQRPMLREV DATA SEQUENCE LEHPWITANS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 128 W HA 0.000 nan 4.660 nan 0.000 0.303 128 W C 0.000 176.091 176.519 -0.713 0.000 1.175 128 W CA 0.000 57.113 57.345 -0.386 0.000 1.226 128 W CB 0.000 29.312 29.460 -0.247 0.000 1.126 129 A N 1.909 124.305 122.820 -0.706 0.000 2.586 129 A HA 0.587 4.907 4.320 -0.000 0.000 0.290 129 A C -0.483 176.748 177.584 -0.588 0.000 1.086 129 A CA -0.436 51.091 52.037 -0.851 0.000 0.665 129 A CB 1.158 19.971 19.000 -0.311 0.000 1.279 129 A HN 0.708 nan 8.150 nan 0.000 0.423 130 L N -0.048 121.025 121.223 -0.250 0.000 2.131 130 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 130 L C 1.755 178.643 176.870 0.030 0.000 1.092 130 L CA 2.535 57.364 54.840 -0.018 0.000 0.759 130 L CB -0.494 41.490 42.059 -0.125 0.000 0.903 130 L HN 0.847 nan 8.230 nan 0.000 0.435 131 E N -0.623 119.538 120.200 -0.064 0.000 2.482 131 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 131 E C 1.006 177.529 176.600 -0.130 0.000 1.047 131 E CA 0.583 56.942 56.400 -0.069 0.000 0.869 131 E CB -0.157 29.501 29.700 -0.069 0.000 0.836 131 E HN 0.489 nan 8.360 nan 0.000 0.520 132 D N -0.247 120.002 120.400 -0.252 0.000 2.324 132 D HA 0.026 4.666 4.640 -0.000 0.000 0.235 132 D C -0.559 175.292 176.300 -0.749 0.000 1.095 132 D CA 0.455 54.165 54.000 -0.483 0.000 0.871 132 D CB 0.105 40.544 40.800 -0.601 0.000 0.906 132 D HN 0.131 nan 8.370 nan 0.000 0.522 133 F N 0.516 120.418 119.950 -0.080 0.000 2.561 133 F HA 0.239 4.766 4.527 -0.000 0.000 0.313 133 F C 0.369 176.139 175.800 -0.050 0.000 1.126 133 F CA -1.063 56.903 58.000 -0.057 0.000 0.918 133 F CB 1.756 40.718 39.000 -0.063 0.000 1.199 133 F HN -0.378 nan 8.300 nan 0.000 0.444 134 E N 4.153 124.437 120.200 0.140 0.000 2.105 134 E HA 0.269 4.619 4.350 -0.000 0.000 0.285 134 E C -0.578 176.060 176.600 0.064 0.000 1.055 134 E CA -0.453 55.989 56.400 0.070 0.000 0.843 134 E CB 0.731 30.455 29.700 0.041 0.000 1.067 134 E HN 0.254 nan 8.360 nan 0.000 0.398 135 I N 3.144 123.723 120.570 0.015 0.000 2.371 135 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 135 I C 1.031 177.128 176.117 -0.033 0.000 1.028 135 I CA 0.116 61.391 61.300 -0.042 0.000 1.345 135 I CB 0.546 38.443 38.000 -0.170 0.000 1.407 135 I HN 0.542 nan 8.210 nan 0.000 0.501 136 G N 6.724 115.529 108.800 0.008 0.000 3.099 136 G HA2 0.370 4.330 3.960 -0.000 0.000 0.151 136 G HA3 0.370 4.330 3.960 -0.000 0.000 0.151 136 G C 0.074 175.039 174.900 0.109 0.000 1.265 136 G CA -0.597 44.523 45.100 0.034 0.000 0.981 136 G HN 0.382 nan 8.290 nan 0.000 0.601 137 R N 1.226 121.791 120.500 0.109 0.000 2.594 137 R HA 0.237 4.577 4.340 -0.000 0.000 0.272 137 R C -2.209 174.225 176.300 0.224 0.000 1.074 137 R CA -1.396 54.793 56.100 0.148 0.000 1.105 137 R CB 0.673 31.025 30.300 0.087 0.000 1.008 137 R HN 0.296 nan 8.270 nan 0.000 0.472 138 P HA 0.106 nan 4.420 nan 0.000 0.276 138 P C 0.129 177.413 177.300 -0.028 0.000 1.230 138 P CA -0.003 63.088 63.100 -0.016 0.000 0.776 138 P CB 0.727 32.376 31.700 -0.086 0.000 0.888 139 L N 1.425 122.608 121.223 -0.066 0.000 2.470 139 L HA 0.402 4.742 4.340 -0.000 0.000 0.219 139 L C 1.264 178.120 176.870 -0.023 0.000 1.071 139 L CA 0.522 55.366 54.840 0.007 0.000 0.850 139 L CB 0.048 42.149 42.059 0.071 0.000 1.040 139 L HN 0.535 nan 8.230 nan 0.000 0.475 140 G N -0.222 108.525 108.800 -0.087 0.000 2.703 140 G HA2 0.321 4.280 3.960 -0.000 0.000 0.294 140 G HA3 0.321 4.280 3.960 -0.000 0.000 0.294 140 G C -1.724 173.104 174.900 -0.119 0.000 1.451 140 G CA -0.440 44.614 45.100 -0.078 0.000 0.869 140 G HN -0.258 nan 8.290 nan 0.000 0.516 141 K N 0.998 121.343 120.400 -0.091 0.000 2.449 141 K HA 0.535 4.855 4.320 -0.000 0.000 0.257 141 K C 0.353 176.904 176.600 -0.082 0.000 0.989 141 K CA -0.483 55.750 56.287 -0.089 0.000 0.916 141 K CB 1.223 33.680 32.500 -0.072 0.000 1.136 141 K HN 0.689 nan 8.250 nan 0.000 0.439 142 G N 2.235 110.992 108.800 -0.073 0.000 2.502 142 G HA2 0.129 4.089 3.960 -0.000 0.000 0.305 142 G HA3 0.129 4.089 3.960 -0.000 0.000 0.305 142 G C 0.580 175.403 174.900 -0.129 0.000 1.190 142 G CA -0.414 44.635 45.100 -0.086 0.000 0.933 142 G HN 0.602 nan 8.290 nan 0.000 0.503 143 K N -0.413 119.839 120.400 -0.248 0.000 2.015 143 K HA -0.159 4.160 4.320 -0.000 0.000 0.216 143 K C 1.934 178.309 176.600 -0.374 0.000 1.052 143 K CA 1.877 57.906 56.287 -0.431 0.000 0.937 143 K CB -0.250 31.759 32.500 -0.818 0.000 0.719 143 K HN 0.455 nan 8.250 nan 0.000 0.446 144 F N -0.458 119.488 119.950 -0.006 0.000 2.569 144 F HA 0.189 4.715 4.527 -0.000 0.000 0.295 144 F C 1.228 177.093 175.800 0.108 0.000 1.115 144 F CA 0.462 58.479 58.000 0.027 0.000 1.450 144 F CB 0.449 39.449 39.000 0.001 0.000 1.107 144 F HN 0.107 nan 8.300 nan 0.000 0.563 145 G N -0.829 108.101 108.800 0.217 0.000 2.328 145 G HA2 0.138 4.098 3.960 -0.000 0.000 0.295 145 G HA3 0.138 4.098 3.960 -0.000 0.000 0.295 145 G C -1.539 173.411 174.900 0.083 0.000 1.413 145 G CA -1.074 44.166 45.100 0.232 0.000 0.817 145 G HN -0.111 nan 8.290 nan 0.000 0.546 146 N N -1.229 117.505 118.700 0.057 0.000 2.476 146 N HA 0.548 5.288 4.740 -0.000 0.000 0.275 146 N C -0.698 174.692 175.510 -0.200 0.000 1.190 146 N CA -0.298 52.662 53.050 -0.150 0.000 0.977 146 N CB 2.516 40.791 38.487 -0.354 0.000 1.200 146 N HN 0.685 nan 8.380 nan 0.000 0.515 147 V N 1.233 120.968 119.914 -0.298 0.000 2.604 147 V HA 0.537 4.657 4.120 -0.000 0.000 0.305 147 V C -1.710 174.196 176.094 -0.314 0.000 1.043 147 V CA -0.462 61.722 62.300 -0.192 0.000 0.888 147 V CB 0.808 32.594 31.823 -0.063 0.000 0.995 147 V HN 0.503 nan 8.190 nan 0.000 0.429 148 Y N 4.923 125.233 120.300 0.017 0.000 2.485 148 Y HA 0.667 5.216 4.550 -0.000 0.000 0.345 148 Y C -0.106 175.786 175.900 -0.013 0.000 0.998 148 Y CA -0.955 57.150 58.100 0.010 0.000 1.059 148 Y CB 1.998 40.461 38.460 0.005 0.000 1.234 148 Y HN 0.720 nan 8.280 nan 0.000 0.461 149 L N 2.697 123.996 121.223 0.126 0.000 2.397 149 L HA 0.745 5.085 4.340 -0.000 0.000 0.271 149 L C -0.293 176.571 176.870 -0.011 0.000 1.148 149 L CA -0.001 54.811 54.840 -0.047 0.000 0.825 149 L CB -0.004 41.971 42.059 -0.139 0.000 1.117 149 L HN 0.765 nan 8.230 nan 0.000 0.456 150 A N 5.408 128.196 122.820 -0.053 0.000 2.599 150 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 150 A C -1.050 176.569 177.584 0.059 0.000 1.101 150 A CA -0.830 51.221 52.037 0.022 0.000 0.674 150 A CB 1.371 20.402 19.000 0.053 0.000 1.277 150 A HN 0.609 nan 8.150 nan 0.000 0.419 151 R N 0.886 121.458 120.500 0.119 0.000 2.621 151 R HA 0.368 4.708 4.340 -0.000 0.000 0.292 151 R C -1.009 175.425 176.300 0.224 0.000 0.969 151 R CA -0.763 55.427 56.100 0.151 0.000 0.887 151 R CB 2.086 32.430 30.300 0.074 0.000 1.180 151 R HN 0.814 nan 8.270 nan 0.000 0.450 152 E N 3.225 123.572 120.200 0.246 0.000 2.324 152 E HA -0.010 4.340 4.350 -0.000 0.000 0.271 152 E C 0.256 176.853 176.600 -0.004 0.000 1.028 152 E CA 0.333 56.772 56.400 0.065 0.000 0.890 152 E CB 0.888 30.621 29.700 0.055 0.000 1.004 152 E HN 0.438 nan 8.360 nan 0.000 0.431 153 K N 3.495 123.840 120.400 -0.092 0.000 2.044 153 K HA -0.254 4.065 4.320 -0.000 0.000 0.210 153 K C 1.785 178.359 176.600 -0.043 0.000 1.049 153 K CA 2.073 58.324 56.287 -0.060 0.000 0.927 153 K CB -0.078 32.367 32.500 -0.091 0.000 0.713 153 K HN 0.480 nan 8.250 nan 0.000 0.443 154 N N -0.028 118.634 118.700 -0.063 0.000 2.039 154 N HA -0.157 4.582 4.740 -0.000 0.000 0.193 154 N C 1.726 177.231 175.510 -0.009 0.000 1.044 154 N CA 2.045 55.070 53.050 -0.042 0.000 0.847 154 N CB 0.077 38.528 38.487 -0.060 0.000 1.030 154 N HN 0.145 nan 8.380 nan 0.000 0.422 155 S N -1.073 114.637 115.700 0.017 0.000 2.486 155 S HA 0.151 4.621 4.470 -0.000 0.000 0.220 155 S C 0.322 174.971 174.600 0.082 0.000 1.011 155 S CA 0.032 58.267 58.200 0.057 0.000 0.921 155 S CB 0.220 63.478 63.200 0.097 0.000 0.785 155 S HN 0.207 nan 8.310 nan 0.000 0.517 156 K N 0.270 120.719 120.400 0.082 0.000 3.192 156 K HA -0.172 4.148 4.320 -0.000 0.000 0.278 156 K C -0.534 176.137 176.600 0.119 0.000 1.164 156 K CA 0.468 56.803 56.287 0.079 0.000 0.816 156 K CB -2.698 29.825 32.500 0.039 0.000 1.256 156 K HN 0.640 nan 8.250 nan 0.000 0.497 157 F N 1.368 121.331 119.950 0.021 0.000 2.471 157 F HA 0.292 4.818 4.527 -0.000 0.000 0.365 157 F C 0.991 176.823 175.800 0.053 0.000 1.095 157 F CA -0.610 57.408 58.000 0.030 0.000 1.174 157 F CB 0.422 39.433 39.000 0.018 0.000 1.105 157 F HN 0.050 nan 8.300 nan 0.000 0.535 158 I N 7.381 127.859 120.570 -0.154 0.000 2.588 158 I HA 0.209 4.379 4.170 -0.000 0.000 0.283 158 I C -0.533 175.628 176.117 0.072 0.000 1.119 158 I CA -0.103 61.159 61.300 -0.064 0.000 1.419 158 I CB 0.755 38.677 38.000 -0.131 0.000 1.394 158 I HN 0.611 nan 8.210 nan 0.000 0.562 159 L N 4.487 125.798 121.223 0.147 0.000 2.892 159 L HA 0.913 5.253 4.340 -0.000 0.000 0.269 159 L C -1.098 175.859 176.870 0.145 0.000 1.058 159 L CA -0.870 54.150 54.840 0.300 0.000 0.923 159 L CB 1.556 43.894 42.059 0.466 0.000 1.518 159 L HN 0.457 nan 8.230 nan 0.000 0.402 160 A N 1.112 124.053 122.820 0.200 0.000 2.303 160 A HA 0.784 5.104 4.320 -0.000 0.000 0.320 160 A C -1.037 176.579 177.584 0.053 0.000 1.192 160 A CA -0.400 51.718 52.037 0.135 0.000 0.821 160 A CB 0.990 20.109 19.000 0.198 0.000 1.188 160 A HN 0.783 nan 8.150 nan 0.000 0.492 161 L N 2.948 124.184 121.223 0.021 0.000 2.295 161 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 161 L C -0.112 176.780 176.870 0.037 0.000 1.018 161 L CA -0.400 54.411 54.840 -0.049 0.000 0.841 161 L CB 1.172 43.152 42.059 -0.131 0.000 1.218 161 L HN 0.833 nan 8.230 nan 0.000 0.424 162 K N 3.980 124.373 120.400 -0.012 0.000 2.248 162 K HA 0.455 4.775 4.320 -0.000 0.000 0.281 162 K C -1.145 175.424 176.600 -0.051 0.000 1.054 162 K CA -0.520 55.758 56.287 -0.016 0.000 0.903 162 K CB 1.270 33.747 32.500 -0.038 0.000 1.077 162 K HN 0.378 nan 8.250 nan 0.000 0.474 163 V N 6.373 126.269 119.914 -0.030 0.000 2.427 163 V HA 0.409 4.528 4.120 -0.000 0.000 0.286 163 V C -0.289 175.684 176.094 -0.200 0.000 1.034 163 V CA -0.841 61.343 62.300 -0.194 0.000 0.893 163 V CB 1.151 32.919 31.823 -0.091 0.000 0.982 163 V HN 0.676 nan 8.190 nan 0.000 0.452 164 L N 4.570 125.599 121.223 -0.324 0.000 2.385 164 L HA 0.582 4.921 4.340 -0.000 0.000 0.273 164 L C -0.885 175.852 176.870 -0.223 0.000 0.990 164 L CA -0.362 54.393 54.840 -0.141 0.000 0.821 164 L CB 1.994 43.986 42.059 -0.112 0.000 1.279 164 L HN 0.446 nan 8.230 nan 0.000 0.412 165 F N 2.359 122.276 119.950 -0.055 0.000 2.438 165 F HA 0.229 4.756 4.527 -0.000 0.000 0.356 165 F C 1.525 177.300 175.800 -0.042 0.000 1.099 165 F CA -0.178 57.794 58.000 -0.046 0.000 1.185 165 F CB 1.002 40.003 39.000 0.001 0.000 1.115 165 F HN 0.474 nan 8.300 nan 0.000 0.526 166 K N 2.409 122.851 120.400 0.071 0.000 2.097 166 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 166 K C 2.134 178.767 176.600 0.055 0.000 1.050 166 K CA 1.245 57.544 56.287 0.020 0.000 0.938 166 K CB -0.162 32.337 32.500 -0.002 0.000 0.718 166 K HN 0.778 nan 8.250 nan 0.000 0.442 167 A N 1.394 124.275 122.820 0.103 0.000 1.933 167 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 167 A C 2.000 179.633 177.584 0.081 0.000 1.175 167 A CA 1.360 53.445 52.037 0.081 0.000 0.628 167 A CB -0.358 18.693 19.000 0.084 0.000 0.814 167 A HN 0.322 nan 8.150 nan 0.000 0.444 168 Q N -0.600 119.276 119.800 0.127 0.000 2.083 168 Q HA 0.009 4.349 4.340 -0.000 0.000 0.198 168 Q C 2.061 178.165 176.000 0.174 0.000 0.969 168 Q CA 1.115 57.014 55.803 0.161 0.000 0.838 168 Q CB -0.272 28.591 28.738 0.208 0.000 0.900 168 Q HN 0.664 nan 8.270 nan 0.000 0.436 169 L N 0.683 121.949 121.223 0.072 0.000 2.042 169 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 169 L C 2.051 178.874 176.870 -0.078 0.000 1.076 169 L CA 1.428 56.189 54.840 -0.131 0.000 0.749 169 L CB -0.274 41.678 42.059 -0.179 0.000 0.893 169 L HN 0.236 nan 8.230 nan 0.000 0.432 170 E N -0.617 119.570 120.200 -0.021 0.000 2.208 170 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 170 E C 2.119 178.727 176.600 0.013 0.000 0.988 170 E CA 0.452 56.846 56.400 -0.009 0.000 0.828 170 E CB 0.136 29.836 29.700 0.000 0.000 0.763 170 E HN 0.225 nan 8.360 nan 0.000 0.478 171 K N 0.112 120.535 120.400 0.039 0.000 2.217 171 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 171 K C 1.783 178.420 176.600 0.061 0.000 1.051 171 K CA 0.938 57.255 56.287 0.049 0.000 0.952 171 K CB 0.144 32.679 32.500 0.058 0.000 0.736 171 K HN 0.069 nan 8.250 nan 0.000 0.453 172 A N -0.161 122.710 122.820 0.085 0.000 2.147 172 A HA 0.221 4.541 4.320 -0.000 0.000 0.211 172 A C 1.109 178.715 177.584 0.037 0.000 1.160 172 A CA 0.890 52.988 52.037 0.102 0.000 0.781 172 A CB 0.061 19.207 19.000 0.244 0.000 0.842 172 A HN 0.312 nan 8.150 nan 0.000 0.475 173 G N -0.468 108.333 108.800 0.001 0.000 2.256 173 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.272 173 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.272 173 G C 0.589 175.477 174.900 -0.021 0.000 1.076 173 G CA 0.782 45.879 45.100 -0.004 0.000 0.882 173 G HN 1.636 nan 8.290 nan 0.000 0.497 174 V N -2.551 117.300 119.914 -0.103 0.000 3.346 174 V HA 0.367 4.486 4.120 -0.000 0.000 0.309 174 V C 1.924 177.891 176.094 -0.212 0.000 1.457 174 V CA 1.077 63.271 62.300 -0.177 0.000 1.069 174 V CB 0.650 32.287 31.823 -0.310 0.000 0.944 174 V HN 0.508 nan 8.190 nan 0.000 0.449 175 E N 2.061 122.172 120.200 -0.148 0.000 2.209 175 E HA -0.358 3.992 4.350 -0.000 0.000 0.196 175 E C 1.929 178.472 176.600 -0.095 0.000 0.993 175 E CA 2.173 58.491 56.400 -0.137 0.000 0.819 175 E CB -0.828 28.817 29.700 -0.092 0.000 0.745 175 E HN 0.910 nan 8.360 nan 0.000 0.477 176 H N 0.694 119.700 119.070 -0.107 0.000 2.372 176 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 176 H C 2.015 177.292 175.328 -0.084 0.000 1.065 176 H CA 1.325 57.323 56.048 -0.084 0.000 1.364 176 H CB -0.029 29.697 29.762 -0.060 0.000 1.406 176 H HN 0.240 nan 8.280 nan 0.000 0.521 177 Q N 0.304 119.661 119.800 -0.738 0.000 2.224 177 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 177 Q C 2.450 178.251 176.000 -0.331 0.000 0.970 177 Q CA 0.945 56.382 55.803 -0.611 0.000 0.865 177 Q CB 0.150 28.648 28.738 -0.399 0.000 0.922 177 Q HN 0.428 nan 8.270 nan 0.000 0.445 178 L N 0.566 121.618 121.223 -0.285 0.000 2.027 178 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 178 L C 2.143 178.886 176.870 -0.211 0.000 1.074 178 L CA 1.740 56.437 54.840 -0.237 0.000 0.745 178 L CB -0.369 41.538 42.059 -0.253 0.000 0.898 178 L HN 0.038 nan 8.230 nan 0.000 0.433 179 R N -0.936 119.447 120.500 -0.195 0.000 2.159 179 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 179 R C 2.387 178.611 176.300 -0.127 0.000 1.131 179 R CA 0.873 56.874 56.100 -0.166 0.000 0.982 179 R CB -0.221 30.017 30.300 -0.104 0.000 0.868 179 R HN 0.291 nan 8.270 nan 0.000 0.453 180 R N 0.942 121.362 120.500 -0.134 0.000 2.062 180 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 180 R C 1.935 178.192 176.300 -0.071 0.000 1.128 180 R CA 1.416 57.464 56.100 -0.086 0.000 0.960 180 R CB -0.410 29.815 30.300 -0.125 0.000 0.855 180 R HN 0.320 nan 8.270 nan 0.000 0.432 181 E N 0.067 120.207 120.200 -0.100 0.000 2.058 181 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 181 E C 1.866 178.425 176.600 -0.069 0.000 0.997 181 E CA 1.627 57.984 56.400 -0.071 0.000 0.801 181 E CB 0.118 29.767 29.700 -0.085 0.000 0.746 181 E HN 0.081 nan 8.360 nan 0.000 0.450 182 V N 1.201 121.043 119.914 -0.121 0.000 2.343 182 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 182 V C 2.243 178.277 176.094 -0.099 0.000 1.051 182 V CA 2.099 64.308 62.300 -0.152 0.000 1.036 182 V CB -0.516 31.114 31.823 -0.322 0.000 0.654 182 V HN 0.289 nan 8.190 nan 0.000 0.451 183 E N -0.311 119.846 120.200 -0.070 0.000 2.058 183 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 183 E C 2.242 178.888 176.600 0.078 0.000 0.997 183 E CA 1.517 57.925 56.400 0.013 0.000 0.801 183 E CB -0.093 29.645 29.700 0.064 0.000 0.746 183 E HN 0.412 nan 8.360 nan 0.000 0.450 184 I N 1.059 121.673 120.570 0.073 0.000 2.113 184 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 184 I C 2.456 178.635 176.117 0.103 0.000 1.070 184 I CA 1.477 62.843 61.300 0.110 0.000 1.332 184 I CB -1.259 36.782 38.000 0.069 0.000 1.044 184 I HN 0.223 nan 8.210 nan 0.000 0.402 185 Q N 0.532 120.362 119.800 0.050 0.000 2.135 185 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 185 Q C 2.327 178.354 176.000 0.047 0.000 0.981 185 Q CA 2.297 58.128 55.803 0.047 0.000 0.856 185 Q CB -0.069 28.673 28.738 0.007 0.000 0.902 185 Q HN 0.640 nan 8.270 nan 0.000 0.425 186 S N -0.519 115.181 115.700 -0.000 0.000 2.447 186 S HA -0.124 4.346 4.470 -0.000 0.000 0.233 186 S C 1.304 175.859 174.600 -0.075 0.000 1.006 186 S CA 0.768 58.941 58.200 -0.045 0.000 0.957 186 S CB -0.174 62.969 63.200 -0.095 0.000 0.773 186 S HN 0.406 nan 8.310 nan 0.000 0.507 187 H N 0.688 119.831 119.070 0.122 0.000 2.517 187 H HA 0.468 5.023 4.556 -0.000 0.000 0.282 187 H C -0.285 175.146 175.328 0.171 0.000 1.023 187 H CA -0.124 56.000 56.048 0.127 0.000 1.169 187 H CB 0.017 29.837 29.762 0.096 0.000 1.454 187 H HN 0.388 nan 8.280 nan 0.000 0.556 188 L N 1.418 122.807 121.223 0.276 0.000 2.305 188 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 188 L C 0.146 177.164 176.870 0.248 0.000 1.013 188 L CA -0.382 54.679 54.840 0.369 0.000 0.819 188 L CB 1.652 43.906 42.059 0.325 0.000 1.227 188 L HN -0.135 nan 8.230 nan 0.000 0.417 189 R N 2.255 122.891 120.500 0.228 0.000 2.407 189 R HA 0.440 4.780 4.340 -0.000 0.000 0.298 189 R C -1.311 174.851 176.300 -0.230 0.000 1.166 189 R CA -0.805 55.319 56.100 0.040 0.000 1.006 189 R CB 1.596 31.961 30.300 0.108 0.000 1.145 189 R HN 0.542 nan 8.270 nan 0.000 0.538 190 H N 2.053 120.906 119.070 -0.362 0.000 2.930 190 H HA 0.287 4.843 4.556 -0.000 0.000 0.371 190 H C -1.862 173.356 175.328 -0.183 0.000 1.169 190 H CA -1.721 54.068 56.048 -0.432 0.000 1.157 190 H CB 2.277 31.641 29.762 -0.663 0.000 1.789 190 H HN 0.180 nan 8.280 nan 0.000 0.547 191 P HA -0.051 nan 4.420 nan 0.000 0.230 191 P C -0.130 177.164 177.300 -0.011 0.000 1.158 191 P CA 0.859 63.858 63.100 -0.169 0.000 0.769 191 P CB 0.486 32.055 31.700 -0.218 0.000 0.807 192 N N -0.310 118.501 118.700 0.185 0.000 2.234 192 N HA 0.227 4.967 4.740 -0.000 0.000 0.227 192 N C 0.131 175.715 175.510 0.122 0.000 1.151 192 N CA -0.010 53.151 53.050 0.185 0.000 0.865 192 N CB 1.128 39.758 38.487 0.239 0.000 1.066 192 N HN 0.265 nan 8.380 nan 0.000 0.515 193 I N 1.214 121.844 120.570 0.100 0.000 2.465 193 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 193 I C -0.350 175.777 176.117 0.017 0.000 1.014 193 I CA -1.002 60.324 61.300 0.045 0.000 1.093 193 I CB 2.435 40.466 38.000 0.052 0.000 1.267 193 I HN -0.205 nan 8.210 nan 0.000 0.431 194 L N 6.113 127.333 121.223 -0.006 0.000 2.499 194 L HA 0.154 4.494 4.340 -0.000 0.000 0.273 194 L C 0.324 177.153 176.870 -0.068 0.000 1.195 194 L CA 0.386 55.205 54.840 -0.035 0.000 0.882 194 L CB 0.181 42.216 42.059 -0.039 0.000 1.133 194 L HN 0.501 nan 8.230 nan 0.000 0.483 195 R N 3.791 124.208 120.500 -0.138 0.000 2.357 195 R HA 0.495 4.835 4.340 -0.000 0.000 0.296 195 R C -1.325 174.732 176.300 -0.406 0.000 1.052 195 R CA -0.366 55.592 56.100 -0.237 0.000 0.988 195 R CB 0.756 30.898 30.300 -0.262 0.000 1.025 195 R HN 0.605 nan 8.270 nan 0.000 0.469 196 L N 5.691 126.762 121.223 -0.252 0.000 2.276 196 L HA 0.313 4.653 4.340 -0.000 0.000 0.286 196 L C -0.660 176.155 176.870 -0.091 0.000 1.024 196 L CA -0.005 54.731 54.840 -0.174 0.000 0.826 196 L CB 0.904 42.950 42.059 -0.023 0.000 1.211 196 L HN 0.754 nan 8.230 nan 0.000 0.422 197 Y N 3.944 124.316 120.300 0.119 0.000 2.420 197 Y HA 0.524 5.074 4.550 -0.000 0.000 0.292 197 Y C 1.482 177.513 175.900 0.218 0.000 1.119 197 Y CA 0.046 58.234 58.100 0.147 0.000 1.229 197 Y CB -0.161 38.364 38.460 0.108 0.000 1.026 197 Y HN 0.655 nan 8.280 nan 0.000 0.554 198 G N -1.553 107.414 108.800 0.278 0.000 2.321 198 G HA2 0.447 4.407 3.960 -0.000 0.000 0.296 198 G HA3 0.447 4.407 3.960 -0.000 0.000 0.296 198 G C -2.135 172.896 174.900 0.218 0.000 1.287 198 G CA -0.452 44.808 45.100 0.267 0.000 0.846 198 G HN 0.100 nan 8.290 nan 0.000 0.508 199 Y N -1.842 118.599 120.300 0.235 0.000 2.641 199 Y HA 0.805 5.355 4.550 -0.000 0.000 0.333 199 Y C -1.120 175.007 175.900 0.378 0.000 1.174 199 Y CA -2.002 56.184 58.100 0.144 0.000 1.057 199 Y CB 1.065 39.562 38.460 0.062 0.000 1.322 199 Y HN 1.420 nan 8.280 nan 0.000 0.457 200 F N -0.757 119.414 119.950 0.367 0.000 2.711 200 F HA 0.814 5.341 4.527 -0.000 0.000 0.313 200 F C -1.538 174.537 175.800 0.458 0.000 1.141 200 F CA -1.083 57.132 58.000 0.357 0.000 0.941 200 F CB 1.793 40.922 39.000 0.216 0.000 1.349 200 F HN 0.905 nan 8.300 nan 0.000 0.464 201 H N -0.729 118.594 119.070 0.421 0.000 2.930 201 H HA 0.612 5.168 4.556 -0.000 0.000 0.371 201 H C -1.979 173.554 175.328 0.342 0.000 1.169 201 H CA -0.798 55.410 56.048 0.266 0.000 1.157 201 H CB 2.030 31.862 29.762 0.116 0.000 1.789 201 H HN 0.783 nan 8.280 nan 0.000 0.547 202 D N 0.779 121.377 120.400 0.329 0.000 2.589 202 D HA 0.157 4.797 4.640 -0.000 0.000 0.268 202 D C 1.221 177.634 176.300 0.189 0.000 1.182 202 D CA 0.027 54.164 54.000 0.229 0.000 1.087 202 D CB 0.033 41.009 40.800 0.293 0.000 1.186 202 D HN 0.435 nan 8.370 nan 0.000 0.620 203 S N -1.348 114.437 115.700 0.141 0.000 2.356 203 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 203 S C 1.774 176.433 174.600 0.097 0.000 1.032 203 S CA 1.835 60.106 58.200 0.118 0.000 1.005 203 S CB -1.264 61.992 63.200 0.093 0.000 0.867 203 S HN 0.801 nan 8.310 nan 0.000 0.449 204 T N -1.510 113.089 114.554 0.075 0.000 3.044 204 T HA 0.467 4.817 4.350 -0.000 0.000 0.260 204 T C 0.293 174.961 174.700 -0.053 0.000 1.019 204 T CA -0.681 61.449 62.100 0.050 0.000 0.921 204 T CB 0.086 69.008 68.868 0.090 0.000 1.053 204 T HN 0.272 nan 8.240 nan 0.000 0.533 205 R N -0.190 120.229 120.500 -0.136 0.000 2.680 205 R HA 0.682 5.022 4.340 -0.000 0.000 0.269 205 R C -1.977 174.043 176.300 -0.467 0.000 1.026 205 R CA -0.737 55.101 56.100 -0.436 0.000 0.889 205 R CB 2.692 32.553 30.300 -0.731 0.000 1.241 205 R HN 0.100 nan 8.270 nan 0.000 0.463 206 V N 2.403 121.960 119.914 -0.595 0.000 2.555 206 V HA 0.509 4.629 4.120 -0.000 0.000 0.302 206 V C -1.278 174.381 176.094 -0.725 0.000 1.038 206 V CA -0.778 61.245 62.300 -0.462 0.000 0.887 206 V CB 1.586 33.255 31.823 -0.258 0.000 0.991 206 V HN 0.602 nan 8.190 nan 0.000 0.434 207 Y N 4.205 124.250 120.300 -0.425 0.000 2.350 207 Y HA 0.682 5.232 4.550 -0.000 0.000 0.338 207 Y C -0.202 175.421 175.900 -0.461 0.000 0.961 207 Y CA -0.774 56.956 58.100 -0.616 0.000 1.100 207 Y CB 1.800 39.465 38.460 -1.324 0.000 1.179 207 Y HN 0.393 nan 8.280 nan 0.000 0.454 208 L N 5.403 126.530 121.223 -0.160 0.000 2.325 208 L HA 0.533 4.872 4.340 -0.000 0.000 0.281 208 L C -0.817 175.993 176.870 -0.100 0.000 1.004 208 L CA -0.731 54.062 54.840 -0.078 0.000 0.823 208 L CB 1.412 43.435 42.059 -0.060 0.000 1.236 208 L HN 0.574 nan 8.230 nan 0.000 0.415 209 I N 4.886 125.404 120.570 -0.086 0.000 2.322 209 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 209 I C -0.199 175.937 176.117 0.031 0.000 1.060 209 I CA 0.270 61.516 61.300 -0.090 0.000 1.309 209 I CB 0.565 38.449 38.000 -0.193 0.000 1.415 209 I HN 0.392 nan 8.210 nan 0.000 0.492 210 L N 5.418 126.671 121.223 0.051 0.000 2.341 210 L HA 0.454 4.794 4.340 -0.000 0.000 0.267 210 L C 0.279 177.211 176.870 0.102 0.000 1.009 210 L CA -0.868 53.960 54.840 -0.020 0.000 0.819 210 L CB 1.810 43.861 42.059 -0.015 0.000 1.323 210 L HN 0.509 nan 8.230 nan 0.000 0.425 211 E N 0.971 121.113 120.200 -0.097 0.000 2.414 211 E HA -0.075 4.275 4.350 -0.000 0.000 0.263 211 E C -1.595 175.138 176.600 0.221 0.000 1.000 211 E CA -0.072 56.426 56.400 0.163 0.000 0.914 211 E CB 0.611 30.308 29.700 -0.006 0.000 0.948 211 E HN 0.387 nan 8.360 nan 0.000 0.444 212 Y N 3.240 123.630 120.300 0.150 0.000 2.326 212 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 212 Y C -0.715 175.215 175.900 0.051 0.000 1.023 212 Y CA -0.973 57.176 58.100 0.081 0.000 1.143 212 Y CB 1.165 39.672 38.460 0.078 0.000 1.183 212 Y HN 0.493 nan 8.280 nan 0.000 0.485 213 A N 9.050 131.589 122.820 -0.468 0.000 2.366 213 A HA 0.429 4.749 4.320 -0.000 0.000 0.322 213 A C -2.096 174.993 177.584 -0.826 0.000 1.397 213 A CA -1.603 50.164 52.037 -0.450 0.000 0.984 213 A CB 0.170 19.028 19.000 -0.238 0.000 1.149 213 A HN 0.744 nan 8.150 nan 0.000 0.540 214 P HA -0.117 nan 4.420 nan 0.000 0.219 214 P C 0.731 177.865 177.300 -0.277 0.000 1.146 214 P CA 0.823 63.580 63.100 -0.571 0.000 0.808 214 P CB 0.219 31.835 31.700 -0.141 0.000 0.779 215 L N -1.936 119.165 121.223 -0.203 0.000 2.653 215 L HA 0.372 4.712 4.340 -0.000 0.000 0.231 215 L C 1.393 178.219 176.870 -0.073 0.000 1.153 215 L CA 0.403 55.186 54.840 -0.096 0.000 0.933 215 L CB -1.190 40.830 42.059 -0.066 0.000 1.175 215 L HN 0.060 nan 8.230 nan 0.000 0.473 216 G N -0.277 108.459 108.800 -0.106 0.000 2.642 216 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.231 216 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.231 216 G C 0.104 174.988 174.900 -0.026 0.000 1.338 216 G CA -0.181 44.892 45.100 -0.045 0.000 0.883 216 G HN 0.423 nan 8.290 nan 0.000 0.570 217 T N -2.312 112.257 114.554 0.025 0.000 2.922 217 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 217 T C 1.514 176.265 174.700 0.086 0.000 1.005 217 T CA 0.297 62.429 62.100 0.054 0.000 1.061 217 T CB 1.735 70.665 68.868 0.103 0.000 1.007 217 T HN 1.310 nan 8.240 nan 0.000 0.502 218 V N 1.834 121.802 119.914 0.091 0.000 2.515 218 V HA -0.084 4.036 4.120 -0.000 0.000 0.250 218 V C 2.044 178.293 176.094 0.259 0.000 1.058 218 V CA 1.555 63.944 62.300 0.149 0.000 1.064 218 V CB -1.440 30.455 31.823 0.120 0.000 0.675 218 V HN 0.934 nan 8.190 nan 0.000 0.461 219 Y N 1.408 121.775 120.300 0.112 0.000 2.081 219 Y HA -0.277 4.273 4.550 -0.000 0.000 0.280 219 Y C 2.795 178.745 175.900 0.084 0.000 1.163 219 Y CA 1.921 60.075 58.100 0.090 0.000 1.135 219 Y CB -0.207 38.278 38.460 0.042 0.000 0.970 219 Y HN 0.026 nan 8.280 nan 0.000 0.498 220 R N 0.181 120.747 120.500 0.110 0.000 2.096 220 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 220 R C 2.160 178.469 176.300 0.016 0.000 1.127 220 R CA 1.644 57.756 56.100 0.021 0.000 0.968 220 R CB -0.613 29.739 30.300 0.086 0.000 0.861 220 R HN 0.410 nan 8.270 nan 0.000 0.440 221 E N 0.751 121.014 120.200 0.105 0.000 2.106 221 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 221 E C 1.758 178.502 176.600 0.240 0.000 0.984 221 E CA 0.690 57.203 56.400 0.188 0.000 0.806 221 E CB -0.266 29.582 29.700 0.246 0.000 0.750 221 E HN 0.065 nan 8.360 nan 0.000 0.458 222 L N 0.650 121.956 121.223 0.137 0.000 2.141 222 L HA -0.085 4.254 4.340 -0.000 0.000 0.209 222 L C 1.930 178.675 176.870 -0.207 0.000 1.094 222 L CA 1.714 56.431 54.840 -0.205 0.000 0.763 222 L CB -0.410 41.487 42.059 -0.269 0.000 0.908 222 L HN 0.175 nan 8.230 nan 0.000 0.437 223 Q N -0.732 118.930 119.800 -0.229 0.000 2.230 223 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 223 Q C 2.070 178.009 176.000 -0.102 0.000 0.963 223 Q CA 1.336 57.010 55.803 -0.215 0.000 0.866 223 Q CB 0.099 28.666 28.738 -0.285 0.000 0.931 223 Q HN 0.542 nan 8.270 nan 0.000 0.452 224 K N 0.312 120.683 120.400 -0.047 0.000 2.067 224 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 224 K C 1.601 178.203 176.600 0.002 0.000 1.048 224 K CA 0.534 56.816 56.287 -0.008 0.000 0.954 224 K CB 0.238 32.752 32.500 0.023 0.000 0.737 224 K HN 0.017 nan 8.250 nan 0.000 0.444 225 L N 0.595 121.838 121.223 0.033 0.000 2.509 225 L HA 0.143 4.483 4.340 -0.000 0.000 0.222 225 L C 1.333 178.187 176.870 -0.026 0.000 1.123 225 L CA 0.900 55.768 54.840 0.046 0.000 0.856 225 L CB 0.293 42.464 42.059 0.187 0.000 0.985 225 L HN 0.287 nan 8.230 nan 0.000 0.456 226 S N -0.831 114.820 115.700 -0.081 0.000 1.539 226 S HA -0.261 4.208 4.470 -0.000 0.000 0.239 226 S C 0.512 175.014 174.600 -0.163 0.000 0.755 226 S CA 2.156 60.289 58.200 -0.111 0.000 1.322 226 S CB -0.661 62.491 63.200 -0.080 0.000 1.628 226 S HN 0.625 nan 8.310 nan 0.000 0.515 227 K N -0.411 119.893 120.400 -0.160 0.000 2.536 227 K HA 0.686 5.006 4.320 -0.000 0.000 0.269 227 K C -1.304 175.250 176.600 -0.078 0.000 0.965 227 K CA -0.968 55.202 56.287 -0.196 0.000 0.860 227 K CB 0.907 33.350 32.500 -0.094 0.000 1.423 227 K HN 0.087 nan 8.250 nan 0.000 0.438 228 F N 1.688 121.668 119.950 0.050 0.000 2.397 228 F HA 0.201 4.727 4.527 -0.000 0.000 0.331 228 F C 0.734 176.543 175.800 0.014 0.000 1.090 228 F CA -1.007 56.990 58.000 -0.005 0.000 1.065 228 F CB 0.776 39.738 39.000 -0.062 0.000 1.184 228 F HN 0.742 nan 8.300 nan 0.000 0.499 229 D N 0.398 120.901 120.400 0.171 0.000 2.346 229 D HA 0.027 4.667 4.640 -0.000 0.000 0.249 229 D C 0.611 176.976 176.300 0.108 0.000 1.308 229 D CA -0.067 53.990 54.000 0.095 0.000 0.987 229 D CB 0.423 41.232 40.800 0.015 0.000 1.114 229 D HN 0.632 nan 8.370 nan 0.000 0.529 230 E N -1.144 119.105 120.200 0.082 0.000 2.158 230 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 230 E C 1.910 178.402 176.600 -0.179 0.000 0.982 230 E CA 0.660 57.104 56.400 0.072 0.000 0.823 230 E CB -0.052 29.710 29.700 0.104 0.000 0.766 230 E HN 0.421 nan 8.360 nan 0.000 0.468 231 Q N 0.730 120.421 119.800 -0.183 0.000 2.083 231 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 231 Q C 2.065 177.888 176.000 -0.294 0.000 0.969 231 Q CA 1.099 56.756 55.803 -0.244 0.000 0.838 231 Q CB -0.132 28.489 28.738 -0.193 0.000 0.900 231 Q HN 0.083 nan 8.270 nan 0.000 0.436 232 R N -0.375 119.928 120.500 -0.329 0.000 2.075 232 R HA -0.103 4.236 4.340 -0.000 0.000 0.232 232 R C 1.791 177.698 176.300 -0.654 0.000 1.126 232 R CA 1.753 57.487 56.100 -0.608 0.000 0.963 232 R CB -0.148 29.771 30.300 -0.634 0.000 0.858 232 R HN 0.245 nan 8.270 nan 0.000 0.435 233 T N 0.521 114.940 114.554 -0.226 0.000 2.668 233 T HA -0.075 4.274 4.350 -0.000 0.000 0.262 233 T C 1.842 176.619 174.700 0.128 0.000 1.045 233 T CA 1.343 63.498 62.100 0.093 0.000 1.152 233 T CB -0.400 68.724 68.868 0.427 0.000 0.864 233 T HN 0.434 nan 8.240 nan 0.000 0.419 234 A N 1.367 124.166 122.820 -0.035 0.000 1.948 234 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 234 A C 2.525 180.084 177.584 -0.042 0.000 1.177 234 A CA 2.289 54.260 52.037 -0.110 0.000 0.636 234 A CB -1.339 17.354 19.000 -0.511 0.000 0.815 234 A HN 0.507 nan 8.150 nan 0.000 0.449 235 T N -1.233 113.240 114.554 -0.135 0.000 2.737 235 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 235 T C 1.780 176.507 174.700 0.045 0.000 1.038 235 T CA 1.552 63.590 62.100 -0.103 0.000 1.144 235 T CB -0.416 68.320 68.868 -0.221 0.000 0.866 235 T HN 0.500 nan 8.240 nan 0.000 0.434 236 Y N 1.290 121.571 120.300 -0.032 0.000 2.145 236 Y HA -0.039 4.511 4.550 -0.000 0.000 0.286 236 Y C 2.444 178.433 175.900 0.149 0.000 1.145 236 Y CA -0.328 57.786 58.100 0.025 0.000 1.148 236 Y CB -0.888 37.536 38.460 -0.060 0.000 0.981 236 Y HN 0.154 nan 8.280 nan 0.000 0.507 237 I N -0.530 120.263 120.570 0.372 0.000 2.226 237 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 237 I C 2.176 178.414 176.117 0.202 0.000 1.100 237 I CA 1.568 63.052 61.300 0.306 0.000 1.374 237 I CB -1.699 36.496 38.000 0.325 0.000 1.057 237 I HN 0.192 nan 8.210 nan 0.000 0.413 238 T N 0.804 115.456 114.554 0.163 0.000 2.635 238 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 238 T C 1.794 176.566 174.700 0.120 0.000 1.040 238 T CA 1.670 63.841 62.100 0.119 0.000 1.156 238 T CB -0.276 68.638 68.868 0.077 0.000 0.863 238 T HN 0.408 nan 8.240 nan 0.000 0.430 239 E N 0.497 120.779 120.200 0.137 0.000 2.160 239 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 239 E C 2.172 178.844 176.600 0.119 0.000 0.991 239 E CA 0.776 57.258 56.400 0.135 0.000 0.810 239 E CB -0.233 29.553 29.700 0.143 0.000 0.742 239 E HN 0.408 nan 8.360 nan 0.000 0.466 240 L N 0.159 121.455 121.223 0.122 0.000 2.095 240 L HA -0.068 4.272 4.340 -0.000 0.000 0.204 240 L C 2.510 179.402 176.870 0.037 0.000 1.080 240 L CA 0.702 55.590 54.840 0.081 0.000 0.759 240 L CB -0.323 41.806 42.059 0.117 0.000 0.914 240 L HN 0.137 nan 8.230 nan 0.000 0.439 241 A N 0.590 123.448 122.820 0.062 0.000 1.908 241 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 241 A C 1.971 179.557 177.584 0.004 0.000 1.181 241 A CA 2.377 54.434 52.037 0.034 0.000 0.627 241 A CB -0.904 18.139 19.000 0.071 0.000 0.818 241 A HN 0.548 nan 8.150 nan 0.000 0.445 242 N N -0.032 118.691 118.700 0.038 0.000 2.120 242 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 242 N C 1.983 177.398 175.510 -0.159 0.000 1.024 242 N CA 1.049 54.123 53.050 0.041 0.000 0.852 242 N CB -0.273 38.321 38.487 0.179 0.000 1.003 242 N HN 0.502 nan 8.380 nan 0.000 0.424 243 A N 1.138 123.836 122.820 -0.204 0.000 1.902 243 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 243 A C 2.097 179.557 177.584 -0.207 0.000 1.181 243 A CA 1.116 52.934 52.037 -0.365 0.000 0.623 243 A CB -0.622 18.298 19.000 -0.133 0.000 0.818 243 A HN 0.180 nan 8.150 nan 0.000 0.443 244 L N -0.782 120.342 121.223 -0.166 0.000 2.240 244 L HA -0.062 4.277 4.340 -0.000 0.000 0.211 244 L C 2.722 179.367 176.870 -0.376 0.000 1.106 244 L CA 0.941 55.620 54.840 -0.268 0.000 0.793 244 L CB -0.240 41.639 42.059 -0.301 0.000 0.927 244 L HN 0.287 nan 8.230 nan 0.000 0.446 245 S N -0.822 114.761 115.700 -0.195 0.000 2.355 245 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 245 S C 1.876 176.480 174.600 0.007 0.000 1.031 245 S CA 1.151 59.304 58.200 -0.078 0.000 0.993 245 S CB -0.379 62.826 63.200 0.009 0.000 0.859 245 S HN 0.399 nan 8.310 nan 0.000 0.453 246 Y N 1.667 121.892 120.300 -0.125 0.000 2.081 246 Y HA -0.309 4.241 4.550 -0.000 0.000 0.280 246 Y C 2.626 178.514 175.900 -0.019 0.000 1.163 246 Y CA 1.292 59.350 58.100 -0.070 0.000 1.135 246 Y CB -0.906 37.444 38.460 -0.183 0.000 0.970 246 Y HN 0.264 nan 8.280 nan 0.000 0.498 247 C N 0.097 119.415 119.300 0.030 0.000 2.413 247 C HA -0.250 4.210 4.460 -0.000 0.000 0.277 247 C C 2.595 177.631 174.990 0.076 0.000 1.228 247 C CA 1.755 60.791 59.018 0.030 0.000 1.731 247 C CB -1.592 26.204 27.740 0.092 0.000 2.042 247 C HN 0.668 nan 8.230 nan 0.000 0.468 248 H N -0.851 118.204 119.070 -0.025 0.000 2.387 248 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 248 H C 2.545 177.843 175.328 -0.049 0.000 1.099 248 H CA 1.389 57.427 56.048 -0.017 0.000 1.315 248 H CB -0.107 29.662 29.762 0.011 0.000 1.380 248 H HN 0.437 nan 8.280 nan 0.000 0.513 249 S N 0.379 116.108 115.700 0.049 0.000 2.423 249 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 249 S C 1.461 176.000 174.600 -0.103 0.000 1.014 249 S CA 0.885 59.064 58.200 -0.035 0.000 0.965 249 S CB 0.067 63.230 63.200 -0.062 0.000 0.785 249 S HN 0.341 nan 8.310 nan 0.000 0.495 250 K N 0.798 121.102 120.400 -0.161 0.000 2.500 250 K HA 0.170 4.490 4.320 -0.000 0.000 0.206 250 K C -0.217 176.346 176.600 -0.062 0.000 1.034 250 K CA -0.175 56.024 56.287 -0.147 0.000 1.179 250 K CB 0.335 32.697 32.500 -0.230 0.000 0.884 250 K HN 0.082 nan 8.250 nan 0.000 0.493 251 K N 0.250 120.630 120.400 -0.034 0.000 3.035 251 K HA -0.143 4.177 4.320 -0.000 0.000 0.262 251 K C -0.586 176.015 176.600 0.002 0.000 1.024 251 K CA 0.446 56.720 56.287 -0.022 0.000 0.748 251 K CB -2.235 30.247 32.500 -0.031 0.000 1.247 251 K HN 0.043 nan 8.250 nan 0.000 0.482 252 V N 1.522 121.458 119.914 0.037 0.000 2.384 252 V HA 0.507 4.627 4.120 -0.000 0.000 0.287 252 V C 0.683 176.866 176.094 0.148 0.000 1.020 252 V CA -0.637 61.709 62.300 0.076 0.000 0.850 252 V CB 1.547 33.415 31.823 0.074 0.000 0.987 252 V HN 0.168 nan 8.190 nan 0.000 0.436 253 I N 2.720 123.371 120.570 0.134 0.000 3.108 253 I HA 0.527 4.696 4.170 -0.000 0.000 0.312 253 I C 0.657 176.926 176.117 0.254 0.000 1.095 253 I CA -0.864 60.538 61.300 0.170 0.000 1.000 253 I CB 1.548 39.581 38.000 0.056 0.000 1.229 253 I HN 0.817 nan 8.210 nan 0.000 0.454 254 H N 1.314 120.480 119.070 0.161 0.000 2.921 254 H HA -0.157 4.399 4.556 -0.000 0.000 0.281 254 H C -0.295 175.086 175.328 0.087 0.000 1.165 254 H CA 0.132 56.254 56.048 0.123 0.000 1.151 254 H CB -0.846 28.981 29.762 0.108 0.000 1.311 254 H HN 0.250 nan 8.280 nan 0.000 0.361 255 R N 1.416 121.911 120.500 -0.008 0.000 2.522 255 R HA 0.108 4.447 4.340 -0.000 0.000 0.284 255 R C -0.026 176.171 176.300 -0.171 0.000 1.032 255 R CA 0.115 56.172 56.100 -0.072 0.000 1.049 255 R CB -0.065 30.235 30.300 0.001 0.000 0.956 255 R HN 0.407 nan 8.270 nan 0.000 0.422 256 D N 3.129 123.407 120.400 -0.204 0.000 2.339 256 D HA 0.030 4.670 4.640 -0.000 0.000 0.256 256 D C 0.870 177.073 176.300 -0.162 0.000 1.214 256 D CA -0.145 53.719 54.000 -0.227 0.000 0.877 256 D CB 0.381 41.062 40.800 -0.198 0.000 1.111 256 D HN 0.591 nan 8.370 nan 0.000 0.478 257 I N 0.882 121.356 120.570 -0.161 0.000 3.927 257 I HA 0.209 4.378 4.170 -0.000 0.000 0.332 257 I C 0.440 176.429 176.117 -0.213 0.000 1.485 257 I CA -0.879 60.351 61.300 -0.116 0.000 1.131 257 I CB -0.115 37.870 38.000 -0.025 0.000 1.092 257 I HN 0.098 nan 8.210 nan 0.000 0.410 258 K N 1.060 121.188 120.400 -0.452 0.000 2.414 258 K HA 0.297 4.617 4.320 -0.000 0.000 0.272 258 K C -1.922 174.539 176.600 -0.231 0.000 0.993 258 K CA -1.090 54.799 56.287 -0.663 0.000 0.964 258 K CB 0.083 31.993 32.500 -0.982 0.000 0.925 258 K HN -0.153 nan 8.250 nan 0.000 0.487 259 P HA -0.272 nan 4.420 nan 0.000 0.217 259 P C 0.870 178.248 177.300 0.130 0.000 1.148 259 P CA 1.601 64.792 63.100 0.152 0.000 0.834 259 P CB -0.006 31.884 31.700 0.316 0.000 0.783 260 E N -1.480 118.724 120.200 0.006 0.000 2.482 260 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 260 E C 0.419 176.974 176.600 -0.074 0.000 1.047 260 E CA 0.791 57.144 56.400 -0.079 0.000 0.869 260 E CB -0.738 28.759 29.700 -0.338 0.000 0.836 260 E HN 0.274 nan 8.360 nan 0.000 0.520 261 N N 0.720 119.374 118.700 -0.076 0.000 2.238 261 N HA 0.243 4.983 4.740 -0.000 0.000 0.222 261 N C -0.561 174.923 175.510 -0.044 0.000 1.133 261 N CA 0.059 53.067 53.050 -0.071 0.000 0.854 261 N CB 0.805 39.231 38.487 -0.102 0.000 1.041 261 N HN 0.155 nan 8.380 nan 0.000 0.510 262 L N 1.102 122.316 121.223 -0.016 0.000 2.325 262 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 262 L C -0.489 176.365 176.870 -0.026 0.000 1.004 262 L CA -0.674 54.156 54.840 -0.015 0.000 0.823 262 L CB 1.813 43.880 42.059 0.014 0.000 1.236 262 L HN -0.234 nan 8.230 nan 0.000 0.415 263 L N 3.769 124.963 121.223 -0.048 0.000 2.376 263 L HA 0.594 4.934 4.340 -0.000 0.000 0.267 263 L C -0.163 176.652 176.870 -0.091 0.000 1.035 263 L CA -0.649 54.153 54.840 -0.064 0.000 0.800 263 L CB 1.730 43.747 42.059 -0.069 0.000 1.290 263 L HN 0.502 nan 8.230 nan 0.000 0.462 264 L N 0.332 121.494 121.223 -0.101 0.000 2.343 264 L HA 0.522 4.862 4.340 -0.000 0.000 0.278 264 L C 0.585 177.390 176.870 -0.108 0.000 0.996 264 L CA -0.407 54.374 54.840 -0.099 0.000 0.831 264 L CB 1.745 43.753 42.059 -0.084 0.000 1.232 264 L HN 0.701 nan 8.230 nan 0.000 0.413 265 G N 0.884 109.636 108.800 -0.080 0.000 2.553 265 G HA2 0.180 4.139 3.960 -0.000 0.000 0.278 265 G HA3 0.180 4.139 3.960 -0.000 0.000 0.278 265 G C 0.837 175.698 174.900 -0.066 0.000 1.349 265 G CA -0.251 44.802 45.100 -0.078 0.000 1.037 265 G HN 0.610 nan 8.290 nan 0.000 0.508 266 S N -0.146 115.524 115.700 -0.050 0.000 2.402 266 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 266 S C 2.092 176.675 174.600 -0.028 0.000 1.030 266 S CA 1.401 59.579 58.200 -0.036 0.000 1.003 266 S CB -0.150 63.038 63.200 -0.021 0.000 0.813 266 S HN 0.847 nan 8.310 nan 0.000 0.477 267 A N -0.018 122.788 122.820 -0.023 0.000 2.507 267 A HA 0.581 4.901 4.320 -0.000 0.000 0.270 267 A C 1.411 178.985 177.584 -0.018 0.000 1.318 267 A CA 0.380 52.405 52.037 -0.020 0.000 0.924 267 A CB -0.724 18.266 19.000 -0.017 0.000 1.061 267 A HN 0.763 nan 8.150 nan 0.000 0.516 268 G N 0.468 109.257 108.800 -0.017 0.000 2.155 268 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 268 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 268 G C 0.056 174.984 174.900 0.046 0.000 0.983 268 G CA 0.425 45.526 45.100 0.001 0.000 0.676 268 G HN 0.940 nan 8.290 nan 0.000 0.528 269 E N 0.749 120.962 120.200 0.021 0.000 2.313 269 E HA 0.539 4.888 4.350 -0.000 0.000 0.272 269 E C 0.455 177.059 176.600 0.007 0.000 1.038 269 E CA -0.813 55.612 56.400 0.041 0.000 0.863 269 E CB 1.472 31.185 29.700 0.021 0.000 1.060 269 E HN 0.891 nan 8.360 nan 0.000 0.402 270 L N 0.011 121.237 121.223 0.005 0.000 2.360 270 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 270 L C -0.468 176.388 176.870 -0.023 0.000 1.057 270 L CA -0.364 54.431 54.840 -0.076 0.000 0.803 270 L CB 1.080 43.004 42.059 -0.224 0.000 1.207 270 L HN 0.450 nan 8.230 nan 0.000 0.445 271 K N 4.081 124.459 120.400 -0.036 0.000 2.507 271 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 271 K C -1.199 175.392 176.600 -0.016 0.000 0.943 271 K CA -0.556 55.724 56.287 -0.012 0.000 0.794 271 K CB 2.256 34.744 32.500 -0.021 0.000 1.188 271 K HN 0.627 nan 8.250 nan 0.000 0.428 272 I N 1.630 122.199 120.570 -0.003 0.000 2.638 272 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 272 I C 0.330 176.437 176.117 -0.015 0.000 1.088 272 I CA -0.072 61.222 61.300 -0.010 0.000 1.397 272 I CB 1.153 39.150 38.000 -0.005 0.000 1.414 272 I HN 0.714 nan 8.210 nan 0.000 0.566 273 A N 4.942 127.746 122.820 -0.026 0.000 3.422 273 A HA 0.218 4.538 4.320 -0.000 0.000 0.271 273 A C -0.523 177.040 177.584 -0.036 0.000 1.104 273 A CA -0.627 51.393 52.037 -0.029 0.000 0.899 273 A CB 0.069 19.050 19.000 -0.031 0.000 1.309 273 A HN 0.729 nan 8.150 nan 0.000 0.580 290 C N 0.548 119.891 119.300 0.071 0.000 6.077 290 C HA 0.238 4.698 4.460 -0.000 0.000 0.230 290 C C 1.492 176.522 174.990 0.065 0.000 0.896 290 C CA -0.263 58.789 59.018 0.058 0.000 2.243 290 C CB -1.097 26.654 27.740 0.018 0.000 1.371 290 C HN 0.783 nan 8.230 nan 0.000 0.384 291 G N 0.721 109.562 108.800 0.068 0.000 2.570 291 G HA2 0.435 4.395 3.960 -0.000 0.000 0.276 291 G HA3 0.435 4.395 3.960 -0.000 0.000 0.276 291 G C -0.157 174.796 174.900 0.088 0.000 1.346 291 G CA 0.568 45.703 45.100 0.058 0.000 1.034 291 G HN 0.350 nan 8.290 nan 0.000 0.512 292 T N 1.303 115.914 114.554 0.096 0.000 2.739 292 T HA 0.173 4.523 4.350 -0.000 0.000 0.298 292 T C 1.569 176.367 174.700 0.165 0.000 0.929 292 T CA -0.284 61.902 62.100 0.142 0.000 1.014 292 T CB 1.064 70.059 68.868 0.213 0.000 0.914 292 T HN 0.247 nan 8.240 nan 0.000 0.509 293 L N 2.749 124.034 121.223 0.102 0.000 2.131 293 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 293 L C 2.070 179.004 176.870 0.106 0.000 1.092 293 L CA 1.479 56.357 54.840 0.064 0.000 0.759 293 L CB -0.507 41.510 42.059 -0.071 0.000 0.903 293 L HN 0.523 nan 8.230 nan 0.000 0.435 294 D N -1.119 119.356 120.400 0.125 0.000 2.191 294 D HA -0.284 4.356 4.640 -0.000 0.000 0.190 294 D C 1.866 178.257 176.300 0.153 0.000 1.007 294 D CA 1.858 55.931 54.000 0.121 0.000 0.865 294 D CB -0.332 40.443 40.800 -0.040 0.000 0.929 294 D HN 0.376 nan 8.370 nan 0.000 0.447 295 Y N 0.016 120.420 120.300 0.174 0.000 2.509 295 Y HA 0.091 4.641 4.550 -0.000 0.000 0.293 295 Y C 0.729 176.786 175.900 0.262 0.000 1.133 295 Y CA 0.042 58.264 58.100 0.204 0.000 1.283 295 Y CB -0.090 38.420 38.460 0.083 0.000 1.001 295 Y HN -0.052 nan 8.280 nan 0.000 0.555 296 L N 3.739 125.113 121.223 0.251 0.000 2.319 296 L HA 0.194 4.534 4.340 -0.000 0.000 0.280 296 L C -2.084 174.592 176.870 -0.324 0.000 1.099 296 L CA -2.126 52.730 54.840 0.026 0.000 0.828 296 L CB 0.539 42.582 42.059 -0.026 0.000 1.150 296 L HN -0.133 nan 8.230 nan 0.000 0.442 297 P HA 0.164 nan 4.420 nan 0.000 0.274 297 P C -2.291 174.407 177.300 -1.003 0.000 1.246 297 P CA -1.649 60.551 63.100 -1.500 0.000 0.795 297 P CB 0.210 31.312 31.700 -0.996 0.000 1.006 298 P HA -0.214 nan 4.420 nan 0.000 0.216 298 P C 1.485 178.474 177.300 -0.518 0.000 1.153 298 P CA 1.777 64.419 63.100 -0.762 0.000 0.858 298 P CB -0.243 30.944 31.700 -0.856 0.000 0.789 299 E N -0.725 119.177 120.200 -0.497 0.000 2.268 299 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 299 E C 1.733 178.196 176.600 -0.228 0.000 0.995 299 E CA 1.131 57.351 56.400 -0.299 0.000 0.836 299 E CB -0.918 28.642 29.700 -0.233 0.000 0.763 299 E HN 0.318 nan 8.360 nan 0.000 0.491 300 M N 0.771 120.195 119.600 -0.294 0.000 2.325 300 M HA 0.108 4.588 4.480 -0.000 0.000 0.265 300 M C 2.650 178.850 176.300 -0.167 0.000 1.094 300 M CA 0.826 55.971 55.300 -0.258 0.000 1.161 300 M CB -0.270 32.118 32.600 -0.353 0.000 1.358 300 M HN 0.118 nan 8.290 nan 0.000 0.446 301 I N -1.426 119.041 120.570 -0.172 0.000 2.394 301 I HA -0.163 4.006 4.170 -0.000 0.000 0.251 301 I C 1.169 177.324 176.117 0.064 0.000 1.136 301 I CA 1.601 62.880 61.300 -0.034 0.000 1.425 301 I CB -0.555 37.407 38.000 -0.062 0.000 1.079 301 I HN 0.250 nan 8.210 nan 0.000 0.425 302 E N 1.456 121.642 120.200 -0.024 0.000 2.489 302 E HA 0.148 4.498 4.350 -0.000 0.000 0.193 302 E C 1.349 177.954 176.600 0.008 0.000 1.057 302 E CA 0.428 56.849 56.400 0.034 0.000 0.866 302 E CB 0.151 29.840 29.700 -0.018 0.000 0.916 302 E HN 0.732 nan 8.360 nan 0.000 0.500 303 G N 2.327 111.115 108.800 -0.020 0.000 2.225 303 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.267 303 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.267 303 G C 0.191 175.079 174.900 -0.020 0.000 1.024 303 G CA 0.354 45.443 45.100 -0.019 0.000 0.784 303 G HN 0.145 nan 8.290 nan 0.000 0.507 304 R N -1.451 119.027 120.500 -0.037 0.000 2.531 304 R HA 0.615 4.955 4.340 -0.000 0.000 0.260 304 R C 1.048 177.338 176.300 -0.016 0.000 1.144 304 R CA -0.841 55.240 56.100 -0.032 0.000 1.171 304 R CB 0.348 30.615 30.300 -0.054 0.000 1.199 304 R HN 0.306 nan 8.270 nan 0.000 0.594 305 M N 1.447 121.036 119.600 -0.019 0.000 2.245 305 M HA -0.020 4.460 4.480 -0.000 0.000 0.330 305 M C -0.114 176.193 176.300 0.013 0.000 1.098 305 M CA 0.927 56.217 55.300 -0.016 0.000 1.172 305 M CB 0.337 32.914 32.600 -0.038 0.000 1.467 305 M HN 0.507 nan 8.290 nan 0.000 0.454 306 H N 1.309 120.326 119.070 -0.089 0.000 2.930 306 H HA 0.504 5.060 4.556 -0.000 0.000 0.371 306 H C -2.050 173.226 175.328 -0.087 0.000 1.169 306 H CA -0.993 54.993 56.048 -0.104 0.000 1.157 306 H CB 1.720 31.404 29.762 -0.132 0.000 1.789 306 H HN 0.638 nan 8.280 nan 0.000 0.547 307 D N 0.870 121.251 120.400 -0.032 0.000 2.614 307 D HA 0.083 4.723 4.640 -0.000 0.000 0.264 307 D C 0.973 177.261 176.300 -0.020 0.000 1.092 307 D CA -0.121 53.816 54.000 -0.106 0.000 1.071 307 D CB 1.865 42.633 40.800 -0.053 0.000 1.443 307 D HN 0.786 nan 8.370 nan 0.000 0.528 308 E N 0.164 120.284 120.200 -0.133 0.000 2.187 308 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 308 E C 1.131 177.705 176.600 -0.043 0.000 1.004 308 E CA 0.997 57.238 56.400 -0.264 0.000 0.813 308 E CB -0.056 29.310 29.700 -0.557 0.000 0.736 308 E HN 0.155 nan 8.360 nan 0.000 0.468 309 K N 1.018 121.433 120.400 0.026 0.000 2.442 309 K HA -0.116 4.204 4.320 -0.000 0.000 0.200 309 K C 2.212 178.909 176.600 0.161 0.000 1.045 309 K CA 1.246 57.597 56.287 0.106 0.000 0.937 309 K CB -0.417 32.124 32.500 0.069 0.000 0.757 309 K HN 0.442 nan 8.250 nan 0.000 0.474 310 V N -1.363 118.654 119.914 0.172 0.000 2.667 310 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 310 V C 1.521 177.781 176.094 0.277 0.000 1.065 310 V CA 1.531 63.951 62.300 0.199 0.000 1.083 310 V CB -0.266 31.666 31.823 0.182 0.000 0.692 310 V HN 0.037 nan 8.190 nan 0.000 0.468 311 D N 0.678 121.251 120.400 0.287 0.000 2.183 311 D HA -0.043 4.597 4.640 -0.000 0.000 0.203 311 D C 2.213 178.646 176.300 0.222 0.000 0.969 311 D CA 1.029 55.188 54.000 0.265 0.000 0.842 311 D CB 0.004 40.998 40.800 0.324 0.000 0.957 311 D HN 0.359 nan 8.370 nan 0.000 0.484 312 L N 0.281 121.645 121.223 0.235 0.000 2.056 312 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 312 L C 2.342 179.317 176.870 0.175 0.000 1.078 312 L CA 1.083 56.031 54.840 0.180 0.000 0.749 312 L CB -1.129 41.035 42.059 0.176 0.000 0.901 312 L HN 0.334 nan 8.230 nan 0.000 0.433 313 W N 1.158 122.483 121.300 0.040 0.000 2.354 313 W HA -0.220 4.440 4.660 -0.000 0.000 0.315 313 W C 2.435 178.951 176.519 -0.005 0.000 1.206 313 W CA 1.779 59.125 57.345 0.002 0.000 1.290 313 W CB -0.286 29.162 29.460 -0.019 0.000 1.152 313 W HN 0.132 nan 8.180 nan 0.000 0.489 314 S N 1.380 117.256 115.700 0.293 0.000 2.383 314 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 314 S C 1.696 176.334 174.600 0.063 0.000 1.030 314 S CA 1.617 59.950 58.200 0.221 0.000 1.002 314 S CB -0.805 62.558 63.200 0.271 0.000 0.829 314 S HN 0.241 nan 8.310 nan 0.000 0.467 315 L N 1.849 123.098 121.223 0.044 0.000 2.093 315 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 315 L C 2.256 179.081 176.870 -0.075 0.000 1.085 315 L CA 1.753 56.601 54.840 0.014 0.000 0.755 315 L CB -1.266 40.823 42.059 0.050 0.000 0.904 315 L HN 0.311 nan 8.230 nan 0.000 0.435 316 G N -1.481 107.218 108.800 -0.169 0.000 2.408 316 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 316 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 316 G C 1.526 176.196 174.900 -0.384 0.000 1.150 316 G CA 0.895 45.834 45.100 -0.269 0.000 0.776 316 G HN 0.299 nan 8.290 nan 0.000 0.542 317 V N 0.796 120.396 119.914 -0.523 0.000 2.295 317 V HA -0.117 4.002 4.120 -0.000 0.000 0.246 317 V C 2.752 178.590 176.094 -0.426 0.000 1.049 317 V CA 1.339 63.257 62.300 -0.637 0.000 1.024 317 V CB -0.447 30.851 31.823 -0.874 0.000 0.648 317 V HN 0.326 nan 8.190 nan 0.000 0.447 318 L N -0.743 120.319 121.223 -0.269 0.000 2.017 318 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 318 L C 2.651 179.281 176.870 -0.400 0.000 1.073 318 L CA 2.106 56.758 54.840 -0.313 0.000 0.745 318 L CB -0.442 41.463 42.059 -0.258 0.000 0.894 318 L HN 0.520 nan 8.230 nan 0.000 0.432 319 C N -0.872 118.343 119.300 -0.141 0.000 2.413 319 C HA -0.276 4.184 4.460 -0.000 0.000 0.276 319 C C 2.717 177.753 174.990 0.077 0.000 1.248 319 C CA 1.110 60.166 59.018 0.064 0.000 1.742 319 C CB -0.855 26.910 27.740 0.043 0.000 2.017 319 C HN 0.612 nan 8.230 nan 0.000 0.481 320 Y N 1.191 121.395 120.300 -0.160 0.000 2.133 320 Y HA -0.177 4.373 4.550 -0.000 0.000 0.287 320 Y C 2.482 178.330 175.900 -0.086 0.000 1.134 320 Y CA 2.392 60.404 58.100 -0.147 0.000 1.133 320 Y CB -0.503 37.746 38.460 -0.353 0.000 0.987 320 Y HN 0.461 nan 8.280 nan 0.000 0.502 321 E N -0.458 119.804 120.200 0.103 0.000 2.118 321 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 321 E C 1.860 178.528 176.600 0.114 0.000 0.992 321 E CA 1.548 57.993 56.400 0.076 0.000 0.804 321 E CB -0.356 29.346 29.700 0.004 0.000 0.741 321 E HN 0.441 nan 8.360 nan 0.000 0.458 322 F N 0.558 120.553 119.950 0.076 0.000 2.102 322 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 322 F C 2.103 177.925 175.800 0.036 0.000 1.105 322 F CA 0.947 58.991 58.000 0.073 0.000 1.239 322 F CB -0.696 38.510 39.000 0.343 0.000 0.991 322 F HN 0.092 nan 8.300 nan 0.000 0.474 323 L N -1.288 120.099 121.223 0.274 0.000 2.179 323 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 323 L C 2.032 179.018 176.870 0.193 0.000 1.096 323 L CA 0.504 55.472 54.840 0.215 0.000 0.779 323 L CB -0.396 41.764 42.059 0.167 0.000 0.922 323 L HN -0.083 nan 8.230 nan 0.000 0.443 324 V N -1.372 118.571 119.914 0.048 0.000 3.085 324 V HA 0.286 4.406 4.120 -0.000 0.000 0.245 324 V C 1.663 177.810 176.094 0.089 0.000 1.114 324 V CA 1.018 63.370 62.300 0.087 0.000 1.108 324 V CB 0.273 31.926 31.823 -0.283 0.000 0.798 324 V HN 0.573 nan 8.190 nan 0.000 0.471 325 G N 1.251 110.071 108.800 0.034 0.000 2.213 325 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 325 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 325 G C 0.227 175.148 174.900 0.034 0.000 0.992 325 G CA 0.276 45.375 45.100 -0.003 0.000 0.632 325 G HN 0.715 nan 8.290 nan 0.000 0.511 326 K N 0.097 120.548 120.400 0.085 0.000 2.508 326 K HA 0.724 5.044 4.320 -0.000 0.000 0.260 326 K C -3.344 173.334 176.600 0.131 0.000 0.949 326 K CA -2.109 54.236 56.287 0.097 0.000 0.834 326 K CB 3.466 36.018 32.500 0.086 0.000 1.365 326 K HN 0.039 nan 8.250 nan 0.000 0.437 327 P HA 0.153 nan 4.420 nan 0.000 0.274 327 P C -2.118 174.936 177.300 -0.411 0.000 1.237 327 P CA -1.377 61.624 63.100 -0.166 0.000 0.793 327 P CB 0.627 32.218 31.700 -0.182 0.000 0.977 328 P HA 0.004 nan 4.420 nan 0.000 0.225 328 P C 0.687 177.349 177.300 -1.064 0.000 1.156 328 P CA 1.267 63.401 63.100 -1.611 0.000 0.787 328 P CB -0.086 29.997 31.700 -2.693 0.000 0.802 329 F N -0.502 119.220 119.950 -0.379 0.000 2.704 329 F HA 0.292 4.819 4.527 -0.000 0.000 0.304 329 F C 1.118 176.845 175.800 -0.122 0.000 1.094 329 F CA -0.887 56.987 58.000 -0.209 0.000 1.275 329 F CB -0.594 38.297 39.000 -0.181 0.000 1.073 329 F HN -0.165 nan 8.300 nan 0.000 0.586 330 E N 1.453 121.659 120.200 0.011 0.000 2.529 330 E HA 0.314 4.664 4.350 -0.000 0.000 0.259 330 E C -0.033 176.586 176.600 0.032 0.000 0.966 330 E CA 0.051 56.468 56.400 0.028 0.000 0.937 330 E CB 0.544 30.255 29.700 0.018 0.000 0.923 330 E HN 0.293 nan 8.360 nan 0.000 0.468 331 A N 3.843 126.687 122.820 0.039 0.000 2.475 331 A HA 0.318 4.638 4.320 -0.000 0.000 0.281 331 A C 0.388 177.997 177.584 0.043 0.000 1.263 331 A CA -0.580 51.481 52.037 0.040 0.000 0.776 331 A CB 1.083 20.109 19.000 0.042 0.000 1.347 331 A HN 0.818 nan 8.150 nan 0.000 0.443 332 N N -0.839 117.887 118.700 0.043 0.000 2.331 332 N HA -0.041 4.698 4.740 -0.000 0.000 0.180 332 N C 0.443 175.986 175.510 0.055 0.000 1.019 332 N CA 1.585 54.661 53.050 0.044 0.000 0.881 332 N CB 0.081 38.590 38.487 0.038 0.000 0.972 332 N HN 0.827 nan 8.380 nan 0.000 0.435 333 T N -3.818 110.774 114.554 0.064 0.000 2.888 333 T HA 0.157 4.507 4.350 -0.000 0.000 0.288 333 T C 0.606 175.378 174.700 0.120 0.000 1.063 333 T CA -0.832 61.323 62.100 0.093 0.000 1.010 333 T CB 1.454 70.374 68.868 0.087 0.000 1.214 333 T HN 0.021 nan 8.240 nan 0.000 0.533 334 Y N 0.387 120.706 120.300 0.032 0.000 2.163 334 Y HA -0.061 4.489 4.550 -0.000 0.000 0.288 334 Y C 2.953 178.888 175.900 0.058 0.000 1.136 334 Y CA 2.101 60.226 58.100 0.040 0.000 1.147 334 Y CB -0.186 38.282 38.460 0.014 0.000 0.987 334 Y HN 0.817 nan 8.280 nan 0.000 0.509 335 Q N -0.011 119.932 119.800 0.237 0.000 2.112 335 Q HA -0.252 4.087 4.340 -0.000 0.000 0.206 335 Q C 1.582 177.641 176.000 0.099 0.000 0.987 335 Q CA 2.126 58.017 55.803 0.147 0.000 0.858 335 Q CB -0.206 28.593 28.738 0.103 0.000 0.905 335 Q HN 0.524 nan 8.270 nan 0.000 0.420 336 D N -0.766 119.677 120.400 0.072 0.000 2.144 336 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 336 D C 1.798 178.121 176.300 0.038 0.000 0.978 336 D CA 1.466 55.500 54.000 0.056 0.000 0.833 336 D CB -0.127 40.702 40.800 0.050 0.000 0.961 336 D HN 0.279 nan 8.370 nan 0.000 0.470 337 T N 0.099 114.655 114.554 0.002 0.000 2.737 337 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 337 T C 1.816 176.464 174.700 -0.087 0.000 1.038 337 T CA 0.882 62.961 62.100 -0.035 0.000 1.144 337 T CB -0.564 68.251 68.868 -0.088 0.000 0.866 337 T HN 0.190 nan 8.240 nan 0.000 0.434 338 Y N 2.332 122.469 120.300 -0.272 0.000 2.081 338 Y HA -0.207 4.343 4.550 -0.000 0.000 0.280 338 Y C 2.544 178.351 175.900 -0.155 0.000 1.163 338 Y CA 1.806 59.753 58.100 -0.255 0.000 1.135 338 Y CB -0.225 38.087 38.460 -0.245 0.000 0.970 338 Y HN -0.003 nan 8.280 nan 0.000 0.498 339 K N 0.094 120.560 120.400 0.112 0.000 2.044 339 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 339 K C 2.236 178.797 176.600 -0.066 0.000 1.049 339 K CA 1.766 58.078 56.287 0.041 0.000 0.927 339 K CB -0.156 32.394 32.500 0.084 0.000 0.713 339 K HN 0.302 nan 8.250 nan 0.000 0.443 340 R N 0.412 120.888 120.500 -0.041 0.000 2.073 340 R HA -0.108 4.231 4.340 -0.000 0.000 0.234 340 R C 2.448 178.614 176.300 -0.223 0.000 1.134 340 R CA 1.406 57.510 56.100 0.007 0.000 0.952 340 R CB -0.628 29.765 30.300 0.155 0.000 0.850 340 R HN 0.332 nan 8.270 nan 0.000 0.433 341 I N 0.424 120.697 120.570 -0.494 0.000 2.142 341 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 341 I C 2.742 178.574 176.117 -0.475 0.000 1.078 341 I CA 1.495 62.314 61.300 -0.802 0.000 1.343 341 I CB -0.451 37.166 38.000 -0.639 0.000 1.046 341 I HN 0.163 nan 8.210 nan 0.000 0.405 342 S N 0.802 116.232 115.700 -0.450 0.000 2.387 342 S HA -0.183 4.287 4.470 -0.000 0.000 0.230 342 S C 2.015 176.536 174.600 -0.131 0.000 1.035 342 S CA 1.419 59.428 58.200 -0.319 0.000 1.014 342 S CB -0.183 62.754 63.200 -0.439 0.000 0.836 342 S HN 0.336 nan 8.310 nan 0.000 0.466 343 R N 0.297 120.726 120.500 -0.119 0.000 2.334 343 R HA 0.214 4.554 4.340 -0.000 0.000 0.216 343 R C 0.354 176.678 176.300 0.040 0.000 0.905 343 R CA 0.502 56.563 56.100 -0.066 0.000 1.064 343 R CB 0.173 30.448 30.300 -0.042 0.000 1.046 343 R HN 0.347 nan 8.270 nan 0.000 0.508 344 V N 1.817 121.785 119.914 0.090 0.000 5.691 344 V HA -0.253 3.866 4.120 -0.000 0.000 0.288 344 V C 0.013 176.369 176.094 0.437 0.000 0.615 344 V CA 1.214 63.712 62.300 0.329 0.000 0.619 344 V CB -1.896 30.169 31.823 0.404 0.000 0.296 344 V HN 0.415 nan 8.190 nan 0.000 0.834 345 E N 1.177 121.590 120.200 0.355 0.000 2.044 345 E HA 0.638 4.988 4.350 -0.000 0.000 0.282 345 E C -0.215 176.602 176.600 0.360 0.000 1.031 345 E CA -0.468 56.074 56.400 0.236 0.000 0.824 345 E CB 0.730 30.501 29.700 0.118 0.000 1.076 345 E HN 0.672 nan 8.360 nan 0.000 0.395 346 F N 0.100 120.009 119.950 -0.069 0.000 2.686 346 F HA 0.616 5.143 4.527 -0.000 0.000 0.311 346 F C -1.012 174.605 175.800 -0.305 0.000 1.128 346 F CA -0.997 56.826 58.000 -0.295 0.000 0.946 346 F CB 1.300 39.868 39.000 -0.721 0.000 1.336 346 F HN 0.109 nan 8.300 nan 0.000 0.457 347 T N -0.947 113.407 114.554 -0.334 0.000 2.907 347 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 347 T C -1.225 173.346 174.700 -0.215 0.000 1.043 347 T CA -0.643 61.244 62.100 -0.356 0.000 1.003 347 T CB 1.808 70.584 68.868 -0.154 0.000 1.084 347 T HN 0.499 nan 8.240 nan 0.000 0.483 348 F N 2.437 122.360 119.950 -0.045 0.000 2.385 348 F HA 0.522 5.048 4.527 -0.000 0.000 0.336 348 F C -1.461 174.225 175.800 -0.190 0.000 1.100 348 F CA -1.915 56.047 58.000 -0.062 0.000 1.116 348 F CB 0.521 39.441 39.000 -0.133 0.000 1.166 348 F HN 0.438 nan 8.300 nan 0.000 0.511 349 P HA 0.051 nan 4.420 nan 0.000 0.273 349 P C 0.189 177.251 177.300 -0.396 0.000 1.250 349 P CA -0.179 62.720 63.100 -0.335 0.000 0.793 349 P CB 0.840 32.159 31.700 -0.636 0.000 1.011 350 D N 0.459 120.717 120.400 -0.237 0.000 2.177 350 D HA -0.252 4.388 4.640 -0.000 0.000 0.189 350 D C 1.542 177.753 176.300 -0.149 0.000 1.002 350 D CA 1.895 55.829 54.000 -0.111 0.000 0.845 350 D CB -0.622 40.203 40.800 0.041 0.000 0.960 350 D HN 0.510 nan 8.370 nan 0.000 0.447 351 F N -0.342 119.605 119.950 -0.006 0.000 2.494 351 F HA 0.126 4.653 4.527 -0.000 0.000 0.298 351 F C 0.605 176.392 175.800 -0.021 0.000 1.106 351 F CA -0.182 57.812 58.000 -0.010 0.000 1.452 351 F CB -1.118 37.880 39.000 -0.004 0.000 1.085 351 F HN -0.247 nan 8.300 nan 0.000 0.569 352 V N 2.892 122.622 119.914 -0.306 0.000 2.521 352 V HA 0.108 4.227 4.120 -0.000 0.000 0.286 352 V C 0.982 176.969 176.094 -0.179 0.000 1.034 352 V CA -0.150 62.026 62.300 -0.206 0.000 1.045 352 V CB 0.295 31.914 31.823 -0.340 0.000 0.974 352 V HN 0.517 nan 8.190 nan 0.000 0.480 353 T N 1.366 115.870 114.554 -0.082 0.000 2.788 353 T HA 0.204 4.554 4.350 -0.000 0.000 0.287 353 T C 1.004 175.601 174.700 -0.172 0.000 1.007 353 T CA -0.256 61.812 62.100 -0.054 0.000 1.005 353 T CB 1.038 69.965 68.868 0.098 0.000 1.012 353 T HN 0.594 nan 8.240 nan 0.000 0.530 354 E N 1.040 121.176 120.200 -0.107 0.000 2.110 354 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 354 E C 2.255 178.769 176.600 -0.142 0.000 0.988 354 E CA 1.814 58.132 56.400 -0.136 0.000 0.804 354 E CB -1.002 28.663 29.700 -0.058 0.000 0.745 354 E HN 0.876 nan 8.360 nan 0.000 0.458 355 G N 0.038 108.810 108.800 -0.048 0.000 2.402 355 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 355 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 355 G C 1.663 176.244 174.900 -0.530 0.000 1.162 355 G CA 0.887 45.988 45.100 0.002 0.000 0.777 355 G HN 0.410 nan 8.290 nan 0.000 0.539 356 A N 0.960 123.149 122.820 -1.050 0.000 1.877 356 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 356 A C 2.431 179.579 177.584 -0.727 0.000 1.186 356 A CA 1.613 52.835 52.037 -1.358 0.000 0.620 356 A CB -0.416 17.987 19.000 -0.994 0.000 0.822 356 A HN 0.343 nan 8.150 nan 0.000 0.443 357 R N -0.615 119.484 120.500 -0.669 0.000 2.091 357 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 357 R C 2.011 178.124 176.300 -0.313 0.000 1.136 357 R CA 1.777 57.402 56.100 -0.792 0.000 0.959 357 R CB -0.542 29.162 30.300 -0.994 0.000 0.856 357 R HN 0.707 nan 8.270 nan 0.000 0.437 358 D N 0.389 120.652 120.400 -0.229 0.000 2.084 358 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 358 D C 1.823 178.098 176.300 -0.041 0.000 0.990 358 D CA 0.854 54.829 54.000 -0.041 0.000 0.826 358 D CB 0.029 40.882 40.800 0.088 0.000 0.971 358 D HN 0.003 nan 8.370 nan 0.000 0.453 359 L N 0.425 121.496 121.223 -0.253 0.000 1.994 359 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 359 L C 2.147 178.902 176.870 -0.192 0.000 1.071 359 L CA 1.579 56.160 54.840 -0.431 0.000 0.745 359 L CB -0.622 41.013 42.059 -0.707 0.000 0.892 359 L HN 0.236 nan 8.230 nan 0.000 0.431 360 I N -1.069 119.408 120.570 -0.154 0.000 2.163 360 I HA -0.329 3.840 4.170 -0.000 0.000 0.243 360 I C 2.395 178.547 176.117 0.058 0.000 1.085 360 I CA 1.487 62.767 61.300 -0.032 0.000 1.347 360 I CB -0.490 37.588 38.000 0.131 0.000 1.044 360 I HN 0.225 nan 8.210 nan 0.000 0.408 361 S N 0.309 116.123 115.700 0.190 0.000 2.383 361 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 361 S C 2.054 176.734 174.600 0.134 0.000 1.030 361 S CA 1.289 59.632 58.200 0.239 0.000 1.002 361 S CB -0.289 63.043 63.200 0.220 0.000 0.829 361 S HN 0.388 nan 8.310 nan 0.000 0.467 362 R N 0.513 121.062 120.500 0.081 0.000 2.073 362 R HA 0.105 4.445 4.340 -0.000 0.000 0.229 362 R C 2.186 178.527 176.300 0.068 0.000 1.120 362 R CA 0.922 57.071 56.100 0.082 0.000 0.967 362 R CB -0.425 29.925 30.300 0.084 0.000 0.862 362 R HN 0.348 nan 8.270 nan 0.000 0.436 363 L N 0.644 121.876 121.223 0.014 0.000 2.141 363 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 363 L C 1.318 178.169 176.870 -0.031 0.000 1.094 363 L CA 0.846 55.683 54.840 -0.005 0.000 0.763 363 L CB -0.078 41.938 42.059 -0.071 0.000 0.908 363 L HN 0.152 nan 8.230 nan 0.000 0.437 364 L N 0.423 121.581 121.223 -0.107 0.000 3.001 364 L HA 0.155 4.495 4.340 -0.000 0.000 0.234 364 L C 0.100 177.078 176.870 0.180 0.000 1.321 364 L CA -0.221 54.476 54.840 -0.239 0.000 1.138 364 L CB -0.335 41.403 42.059 -0.536 0.000 1.503 364 L HN 0.026 nan 8.230 nan 0.000 0.487 365 K N -0.370 120.185 120.400 0.258 0.000 2.218 365 K HA 0.070 4.390 4.320 -0.000 0.000 0.276 365 K C 0.715 177.523 176.600 0.347 0.000 1.022 365 K CA -0.255 56.197 56.287 0.275 0.000 0.946 365 K CB 1.709 34.321 32.500 0.187 0.000 1.000 365 K HN 0.093 nan 8.250 nan 0.000 0.468 366 H N 1.635 120.823 119.070 0.196 0.000 2.321 366 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 366 H C 0.463 175.804 175.328 0.022 0.000 1.087 366 H CA 1.464 57.564 56.048 0.086 0.000 1.319 366 H CB 0.270 30.050 29.762 0.031 0.000 1.379 366 H HN 0.437 nan 8.280 nan 0.000 0.501 367 N N 0.720 119.502 118.700 0.136 0.000 2.431 367 N HA -0.022 4.718 4.740 -0.000 0.000 0.265 367 N C -1.924 173.608 175.510 0.038 0.000 1.184 367 N CA -1.461 51.624 53.050 0.059 0.000 0.943 367 N CB 1.195 39.738 38.487 0.093 0.000 1.080 367 N HN 0.200 nan 8.380 nan 0.000 0.477 368 P HA -0.038 nan 4.420 nan 0.000 0.220 368 P C 0.860 178.188 177.300 0.047 0.000 1.148 368 P CA 1.007 64.119 63.100 0.021 0.000 0.803 368 P CB 0.311 32.002 31.700 -0.015 0.000 0.782 369 S N -0.625 115.097 115.700 0.037 0.000 2.447 369 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 369 S C 1.735 176.369 174.600 0.058 0.000 1.006 369 S CA 1.007 59.232 58.200 0.042 0.000 0.957 369 S CB -0.611 62.609 63.200 0.033 0.000 0.773 369 S HN 0.364 nan 8.310 nan 0.000 0.507 370 Q N 0.186 120.028 119.800 0.070 0.000 2.408 370 Q HA 0.174 4.513 4.340 -0.000 0.000 0.205 370 Q C 0.295 176.351 176.000 0.094 0.000 0.919 370 Q CA 0.062 55.913 55.803 0.080 0.000 0.932 370 Q CB 0.294 29.084 28.738 0.087 0.000 1.058 370 Q HN 0.384 nan 8.270 nan 0.000 0.517 371 R N 2.054 122.616 120.500 0.103 0.000 2.590 371 R HA 0.103 4.443 4.340 -0.000 0.000 0.274 371 R C -2.180 174.181 176.300 0.102 0.000 1.061 371 R CA -1.307 54.861 56.100 0.114 0.000 1.081 371 R CB 0.005 30.387 30.300 0.136 0.000 0.984 371 R HN 0.040 nan 8.270 nan 0.000 0.448 372 P HA 0.010 nan 4.420 nan 0.000 0.275 372 P C -0.492 176.871 177.300 0.106 0.000 1.266 372 P CA -0.038 63.124 63.100 0.102 0.000 0.793 372 P CB 0.629 32.395 31.700 0.111 0.000 1.074 373 M N 0.008 119.670 119.600 0.102 0.000 2.283 373 M HA 0.202 4.681 4.480 -0.000 0.000 0.314 373 M C 1.789 178.153 176.300 0.105 0.000 1.153 373 M CA -0.493 54.870 55.300 0.107 0.000 1.084 373 M CB 0.279 32.936 32.600 0.094 0.000 1.468 373 M HN 0.174 nan 8.290 nan 0.000 0.474 374 L N 0.403 121.688 121.223 0.102 0.000 2.131 374 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 374 L C 2.661 179.581 176.870 0.083 0.000 1.092 374 L CA 0.988 55.875 54.840 0.079 0.000 0.759 374 L CB -0.609 41.474 42.059 0.039 0.000 0.903 374 L HN 0.674 nan 8.230 nan 0.000 0.435 375 R N 0.650 121.201 120.500 0.084 0.000 2.081 375 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 375 R C 2.063 178.420 176.300 0.095 0.000 1.131 375 R CA 1.501 57.651 56.100 0.083 0.000 0.960 375 R CB -0.365 29.980 30.300 0.075 0.000 0.856 375 R HN 0.494 nan 8.270 nan 0.000 0.436 376 E N -0.263 119.998 120.200 0.102 0.000 2.204 376 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 376 E C 1.951 178.649 176.600 0.164 0.000 0.989 376 E CA 0.969 57.442 56.400 0.121 0.000 0.824 376 E CB 0.079 29.849 29.700 0.118 0.000 0.756 376 E HN 0.056 nan 8.360 nan 0.000 0.477 377 V N 1.257 121.258 119.914 0.145 0.000 2.307 377 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 377 V C 2.247 178.445 176.094 0.174 0.000 1.045 377 V CA 1.428 63.820 62.300 0.153 0.000 1.024 377 V CB -0.411 31.479 31.823 0.111 0.000 0.651 377 V HN 0.261 nan 8.190 nan 0.000 0.449 378 L N -0.187 121.117 121.223 0.135 0.000 2.079 378 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 378 L C 2.202 179.147 176.870 0.125 0.000 1.081 378 L CA 1.636 56.548 54.840 0.121 0.000 0.752 378 L CB -0.532 41.583 42.059 0.094 0.000 0.896 378 L HN 0.388 nan 8.230 nan 0.000 0.433 379 E N -1.643 118.633 120.200 0.126 0.000 2.445 379 E HA -0.035 4.315 4.350 -0.000 0.000 0.189 379 E C -0.011 176.665 176.600 0.127 0.000 1.069 379 E CA -0.180 56.282 56.400 0.104 0.000 0.871 379 E CB -0.022 29.724 29.700 0.076 0.000 0.991 379 E HN 0.413 nan 8.360 nan 0.000 0.481 380 H N 0.937 120.066 119.070 0.098 0.000 2.803 380 H HA 0.017 4.573 4.556 -0.000 0.000 0.330 380 H C -1.654 173.752 175.328 0.130 0.000 1.057 380 H CA -1.533 54.589 56.048 0.123 0.000 1.458 380 H CB 1.097 30.959 29.762 0.167 0.000 1.470 380 H HN -0.140 nan 8.280 nan 0.000 0.560 381 P HA -0.248 nan 4.420 nan 0.000 0.217 381 P C 1.145 178.560 177.300 0.191 0.000 1.162 381 P CA 1.544 64.661 63.100 0.028 0.000 0.901 381 P CB -0.148 31.521 31.700 -0.052 0.000 0.793 382 W N 0.013 121.443 121.300 0.216 0.000 2.325 382 W HA -0.197 4.463 4.660 -0.000 0.000 0.299 382 W C 1.902 178.506 176.519 0.140 0.000 1.215 382 W CA 1.372 58.836 57.345 0.198 0.000 1.244 382 W CB -0.593 29.013 29.460 0.244 0.000 1.140 382 W HN -0.194 nan 8.180 nan 0.000 0.523 383 I N 0.431 121.194 120.570 0.322 0.000 2.202 383 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 383 I C 2.571 178.662 176.117 -0.043 0.000 1.091 383 I CA 2.255 63.602 61.300 0.080 0.000 1.368 383 I CB -1.930 36.201 38.000 0.219 0.000 1.058 383 I HN 0.134 nan 8.210 nan 0.000 0.410 384 T N -0.452 114.117 114.554 0.024 0.000 2.867 384 T HA 0.008 4.357 4.350 -0.000 0.000 0.268 384 T C 2.006 176.668 174.700 -0.063 0.000 1.057 384 T CA 0.994 63.087 62.100 -0.012 0.000 1.136 384 T CB -0.445 68.432 68.868 0.016 0.000 0.874 384 T HN 0.262 nan 8.240 nan 0.000 0.466 385 A N 2.288 125.058 122.820 -0.084 0.000 1.969 385 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 385 A C 2.340 179.809 177.584 -0.191 0.000 1.169 385 A CA 1.248 53.216 52.037 -0.116 0.000 0.635 385 A CB -0.386 18.557 19.000 -0.095 0.000 0.810 385 A HN 0.541 nan 8.150 nan 0.000 0.445 386 N N -0.937 117.577 118.700 -0.311 0.000 2.294 386 N HA 0.062 4.802 4.740 -0.000 0.000 0.186 386 N C 0.407 175.743 175.510 -0.290 0.000 1.107 386 N CA 0.297 53.121 53.050 -0.376 0.000 0.884 386 N CB 0.302 38.365 38.487 -0.706 0.000 1.030 386 N HN 0.315 nan 8.380 nan 0.000 0.482 387 S N 0.383 115.948 115.700 -0.226 0.000 2.592 387 S HA 0.311 4.781 4.470 -0.000 0.000 0.271 387 S C 0.575 175.102 174.600 -0.121 0.000 1.326 387 S CA -0.381 57.724 58.200 -0.159 0.000 1.024 387 S CB 0.837 63.979 63.200 -0.096 0.000 0.921 387 S HN 0.081 nan 8.310 nan 0.000 0.527 388 S N 0.000 115.634 115.700 -0.110 0.000 2.498 388 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 388 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 388 S CB 0.000 63.143 63.200 -0.094 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517