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 3cu0_1_B DATA FIRST_RESID 75 DATA SEQUENCE MTIYVVTPTY ARLVQKAELV RLSQTLSLVP RLHWLLVEDA EGPTPLVSGL DATA SEQUENCE LAASGLLFTH LVVLTPXXXX XXXXXXXXXX PRGVEQRNKA LDWLRGRGGA DATA SEQUENCE VGGEKDPPPP GTQGVVYFAD DDNTYSRELF EEMRWTRGVS VWPVGLVGGL DATA SEQUENCE RFEGPQVQDG RVVGFHTAWE PSRPFPVDMA GFAVALPLLL DKPNAQFDST DATA SEQUENCE APRGHLESSL LSHLVDPKDL EPRAANCTRV LVWHTRTEKP KMKQEEQLQR DATA SEQUENCE QGRGSDPAIE V 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 75 M HA 0.000 nan 4.480 nan 0.000 0.227 75 M C 0.000 176.364 176.300 0.106 0.000 1.140 75 M CA 0.000 55.402 55.300 0.170 0.000 0.988 75 M CB 0.000 32.748 32.600 0.247 0.000 1.302 76 T N 5.688 120.318 114.554 0.127 0.000 2.856 76 T HA 0.683 5.029 4.350 -0.006 0.000 0.292 76 T C 0.045 174.800 174.700 0.092 0.000 0.980 76 T CA -0.190 61.944 62.100 0.057 0.000 1.091 76 T CB 0.398 69.283 68.868 0.029 0.000 0.936 76 T HN 0.573 nan 8.240 nan 0.000 0.503 77 I N 3.288 123.852 120.570 -0.009 0.000 2.336 77 I HA 0.291 4.457 4.170 -0.006 0.000 0.292 77 I C -0.867 175.253 176.117 0.006 0.000 0.991 77 I CA -0.849 60.503 61.300 0.087 0.000 1.227 77 I CB 0.903 38.957 38.000 0.090 0.000 1.366 77 I HN 0.589 nan 8.210 nan 0.000 0.466 78 Y N 5.562 125.935 120.300 0.122 0.000 2.385 78 Y HA 0.345 4.892 4.550 -0.005 0.000 0.341 78 Y C 0.060 176.024 175.900 0.105 0.000 0.965 78 Y CA -0.745 57.425 58.100 0.116 0.000 1.180 78 Y CB 1.251 39.752 38.460 0.070 0.000 1.139 78 Y HN 0.190 nan 8.280 nan 0.000 0.502 79 V N 5.445 125.517 119.914 0.263 0.000 2.368 79 V HA 0.213 4.329 4.120 -0.006 0.000 0.266 79 V C -0.076 176.186 176.094 0.280 0.000 1.045 79 V CA -0.825 61.627 62.300 0.254 0.000 0.899 79 V CB 0.846 32.811 31.823 0.237 0.000 1.006 79 V HN 0.456 nan 8.190 nan 0.000 0.470 80 V N 4.939 124.913 119.914 0.100 0.000 2.385 80 V HA 0.374 4.490 4.120 -0.006 0.000 0.269 80 V C 0.444 176.645 176.094 0.178 0.000 1.043 80 V CA 0.034 62.414 62.300 0.133 0.000 0.906 80 V CB 1.324 33.227 31.823 0.134 0.000 0.995 80 V HN 0.942 nan 8.190 nan 0.000 0.467 81 T N 8.225 122.877 114.554 0.163 0.000 2.864 81 T HA 0.418 4.765 4.350 -0.006 0.000 0.299 81 T C -2.744 171.990 174.700 0.056 0.000 1.011 81 T CA -1.000 61.200 62.100 0.166 0.000 0.975 81 T CB 2.088 71.186 68.868 0.383 0.000 0.962 81 T HN 0.463 nan 8.240 nan 0.000 0.448 82 P HA 0.516 nan 4.420 nan 0.000 0.286 82 P C -0.618 176.724 177.300 0.071 0.000 1.261 82 P CA -0.324 62.796 63.100 0.033 0.000 0.821 82 P CB 1.651 33.354 31.700 0.004 0.000 1.013 83 T N 1.701 116.303 114.554 0.080 0.000 2.843 83 T HA 0.694 5.040 4.350 -0.006 0.000 0.302 83 T C -1.822 173.021 174.700 0.239 0.000 1.232 83 T CA -0.576 61.616 62.100 0.154 0.000 1.009 83 T CB 0.943 69.835 68.868 0.040 0.000 1.254 83 T HN 0.464 nan 8.240 nan 0.000 0.504 84 Y N 0.015 120.305 120.300 -0.016 0.000 2.581 84 Y HA 0.802 5.349 4.550 -0.005 0.000 0.337 84 Y C -0.539 175.354 175.900 -0.012 0.000 1.108 84 Y CA -1.640 56.452 58.100 -0.013 0.000 1.033 84 Y CB 0.885 39.340 38.460 -0.009 0.000 1.318 84 Y HN 0.776 nan 8.280 nan 0.000 0.459 85 A N 4.501 127.267 122.820 -0.090 0.000 2.454 85 A HA 0.693 5.009 4.320 -0.006 0.000 0.260 85 A C -0.081 177.335 177.584 -0.281 0.000 1.106 85 A CA -0.188 51.746 52.037 -0.172 0.000 0.780 85 A CB 0.043 19.009 19.000 -0.057 0.000 1.044 85 A HN 0.919 nan 8.150 nan 0.000 0.498 86 R N 1.983 122.302 120.500 -0.301 0.000 2.765 86 R HA 0.214 4.551 4.340 -0.006 0.000 0.277 86 R C -0.452 175.745 176.300 -0.172 0.000 1.028 86 R CA -0.678 55.274 56.100 -0.247 0.000 0.860 86 R CB -0.245 29.830 30.300 -0.376 0.000 1.270 86 R HN 0.473 nan 8.270 nan 0.000 0.484 87 L N 0.662 121.819 121.223 -0.110 0.000 2.034 87 L HA -0.231 4.106 4.340 -0.006 0.000 0.217 87 L C 2.246 179.067 176.870 -0.081 0.000 1.077 87 L CA 2.568 57.361 54.840 -0.078 0.000 0.769 87 L CB -0.599 41.429 42.059 -0.052 0.000 0.890 87 L HN 0.614 nan 8.230 nan 0.000 0.435 88 V N -3.657 116.201 119.914 -0.093 0.000 3.623 88 V HA -0.074 4.042 4.120 -0.006 0.000 0.271 88 V C 2.082 178.124 176.094 -0.087 0.000 1.248 88 V CA 0.781 63.036 62.300 -0.075 0.000 1.156 88 V CB -0.252 31.537 31.823 -0.056 0.000 0.870 88 V HN 0.507 nan 8.190 nan 0.000 0.453 89 Q N 1.618 121.338 119.800 -0.134 0.000 2.062 89 Q HA -0.340 3.997 4.340 -0.006 0.000 0.209 89 Q C 2.354 178.315 176.000 -0.065 0.000 0.996 89 Q CA 2.827 58.552 55.803 -0.129 0.000 0.859 89 Q CB -0.235 28.396 28.738 -0.178 0.000 0.920 89 Q HN 0.744 nan 8.270 nan 0.000 0.415 90 K N -0.479 119.885 120.400 -0.060 0.000 2.057 90 K HA -0.166 4.151 4.320 -0.006 0.000 0.207 90 K C 1.988 178.576 176.600 -0.020 0.000 1.049 90 K CA 1.208 57.472 56.287 -0.037 0.000 0.931 90 K CB -0.285 32.191 32.500 -0.040 0.000 0.714 90 K HN 0.323 nan 8.250 nan 0.000 0.440 91 A N 1.528 124.333 122.820 -0.025 0.000 1.908 91 A HA -0.194 4.122 4.320 -0.006 0.000 0.218 91 A C 1.899 179.483 177.584 -0.001 0.000 1.181 91 A CA 1.724 53.752 52.037 -0.016 0.000 0.627 91 A CB -0.451 18.536 19.000 -0.022 0.000 0.818 91 A HN 0.379 nan 8.150 nan 0.000 0.445 92 E N 0.072 120.274 120.200 0.004 0.000 2.072 92 E HA -0.126 4.221 4.350 -0.006 0.000 0.191 92 E C 2.072 178.714 176.600 0.070 0.000 0.985 92 E CA 0.994 57.414 56.400 0.034 0.000 0.801 92 E CB -0.471 29.250 29.700 0.034 0.000 0.750 92 E HN 0.683 nan 8.360 nan 0.000 0.452 93 L N 0.662 121.931 121.223 0.076 0.000 2.141 93 L HA -0.127 4.209 4.340 -0.006 0.000 0.209 93 L C 2.531 179.465 176.870 0.107 0.000 1.094 93 L CA 0.449 55.380 54.840 0.151 0.000 0.763 93 L CB -0.352 41.777 42.059 0.117 0.000 0.908 93 L HN -0.023 nan 8.230 nan 0.000 0.437 94 V N 0.769 120.709 119.914 0.042 0.000 2.307 94 V HA -0.276 3.840 4.120 -0.006 0.000 0.245 94 V C 2.675 178.763 176.094 -0.010 0.000 1.045 94 V CA 2.226 64.532 62.300 0.010 0.000 1.024 94 V CB -0.649 31.171 31.823 -0.005 0.000 0.651 94 V HN 0.589 nan 8.190 nan 0.000 0.449 95 R N 0.190 120.690 120.500 0.001 0.000 2.115 95 R HA -0.121 4.216 4.340 -0.006 0.000 0.230 95 R C 2.198 178.490 176.300 -0.014 0.000 1.111 95 R CA 1.531 57.629 56.100 -0.005 0.000 0.976 95 R CB -0.716 29.590 30.300 0.010 0.000 0.870 95 R HN 0.423 nan 8.270 nan 0.000 0.445 96 L N 2.011 123.230 121.223 -0.007 0.000 2.023 96 L HA -0.088 4.249 4.340 -0.006 0.000 0.205 96 L C 2.403 179.071 176.870 -0.336 0.000 1.073 96 L CA 2.242 57.033 54.840 -0.081 0.000 0.745 96 L CB -0.664 41.398 42.059 0.005 0.000 0.900 96 L HN 0.399 nan 8.230 nan 0.000 0.435 97 S N -1.204 114.290 115.700 -0.344 0.000 2.370 97 S HA -0.288 4.179 4.470 -0.006 0.000 0.226 97 S C 1.886 176.322 174.600 -0.273 0.000 1.033 97 S CA 1.442 59.383 58.200 -0.431 0.000 1.011 97 S CB -0.824 62.310 63.200 -0.110 0.000 0.852 97 S HN 0.670 nan 8.310 nan 0.000 0.457 98 Q N 0.544 120.247 119.800 -0.161 0.000 2.167 98 Q HA -0.056 4.281 4.340 -0.006 0.000 0.202 98 Q C 2.263 178.178 176.000 -0.141 0.000 0.970 98 Q CA 1.702 57.431 55.803 -0.122 0.000 0.855 98 Q CB -0.490 28.204 28.738 -0.073 0.000 0.911 98 Q HN 0.656 nan 8.270 nan 0.000 0.438 99 T N 1.337 115.801 114.554 -0.149 0.000 2.737 99 T HA -0.065 4.281 4.350 -0.006 0.000 0.265 99 T C 1.830 176.363 174.700 -0.279 0.000 1.038 99 T CA 0.800 62.821 62.100 -0.132 0.000 1.144 99 T CB -0.143 68.712 68.868 -0.021 0.000 0.866 99 T HN 0.192 nan 8.240 nan 0.000 0.434 100 L N 1.871 122.844 121.223 -0.417 0.000 2.191 100 L HA -0.073 4.263 4.340 -0.006 0.000 0.212 100 L C 2.776 179.412 176.870 -0.389 0.000 1.103 100 L CA 1.202 55.710 54.840 -0.552 0.000 0.769 100 L CB -0.830 40.811 42.059 -0.696 0.000 0.908 100 L HN 0.378 nan 8.230 nan 0.000 0.438 101 S N -0.115 115.419 115.700 -0.277 0.000 2.507 101 S HA -0.082 4.385 4.470 -0.006 0.000 0.235 101 S C 1.678 176.175 174.600 -0.172 0.000 0.988 101 S CA 0.694 58.781 58.200 -0.189 0.000 0.944 101 S CB -0.395 62.725 63.200 -0.134 0.000 0.762 101 S HN 0.463 nan 8.310 nan 0.000 0.526 102 L N 1.110 122.214 121.223 -0.198 0.000 2.567 102 L HA 0.314 4.650 4.340 -0.006 0.000 0.225 102 L C -0.232 176.523 176.870 -0.191 0.000 1.119 102 L CA -0.144 54.600 54.840 -0.160 0.000 0.871 102 L CB 0.280 42.261 42.059 -0.129 0.000 1.036 102 L HN 0.178 nan 8.230 nan 0.000 0.459 103 V N 1.681 121.426 119.914 -0.282 0.000 2.370 103 V HA 0.338 4.455 4.120 -0.006 0.000 0.283 103 V C -1.900 174.054 176.094 -0.233 0.000 1.023 103 V CA -1.501 60.613 62.300 -0.310 0.000 0.857 103 V CB 1.307 32.778 31.823 -0.588 0.000 0.985 103 V HN 0.007 nan 8.190 nan 0.000 0.443 104 P HA 0.308 nan 4.420 nan 0.000 0.276 104 P C -0.358 176.872 177.300 -0.118 0.000 1.244 104 P CA -0.555 62.473 63.100 -0.120 0.000 0.801 104 P CB 0.527 32.177 31.700 -0.083 0.000 1.006 105 R N -1.069 119.377 120.500 -0.091 0.000 3.188 105 R HA -0.166 4.171 4.340 -0.006 0.000 0.247 105 R C -0.415 175.817 176.300 -0.113 0.000 0.918 105 R CA 0.297 56.349 56.100 -0.079 0.000 0.629 105 R CB -2.326 27.949 30.300 -0.042 0.000 1.087 105 R HN 0.499 nan 8.270 nan 0.000 0.462 106 L N 0.020 121.161 121.223 -0.137 0.000 2.408 106 L HA 0.470 4.806 4.340 -0.006 0.000 0.268 106 L C -0.621 176.193 176.870 -0.094 0.000 0.986 106 L CA -0.954 53.796 54.840 -0.149 0.000 0.820 106 L CB 1.930 43.858 42.059 -0.217 0.000 1.303 106 L HN 0.329 nan 8.230 nan 0.000 0.411 107 H N 4.121 123.053 119.070 -0.230 0.000 2.708 107 H HA 0.230 4.782 4.556 -0.006 0.000 0.320 107 H C -1.599 173.784 175.328 0.091 0.000 0.991 107 H CA -0.700 55.269 56.048 -0.130 0.000 1.243 107 H CB 0.987 30.519 29.762 -0.384 0.000 1.446 107 H HN 0.650 nan 8.280 nan 0.000 0.502 108 W N 7.831 129.268 121.300 0.228 0.000 2.335 108 W HA 0.268 4.924 4.660 -0.006 0.000 0.306 108 W C -1.342 175.296 176.519 0.197 0.000 1.216 108 W CA -1.083 56.356 57.345 0.156 0.000 1.237 108 W CB 0.389 29.892 29.460 0.072 0.000 1.243 108 W HN 0.532 nan 8.180 nan 0.000 0.493 109 L N 8.860 130.199 121.223 0.194 0.000 2.321 109 L HA 0.227 4.564 4.340 -0.006 0.000 0.272 109 L C -0.348 176.357 176.870 -0.275 0.000 1.050 109 L CA -1.046 53.749 54.840 -0.076 0.000 0.893 109 L CB 0.294 42.336 42.059 -0.028 0.000 1.272 109 L HN 0.145 nan 8.230 nan 0.000 0.435 110 L N 4.683 125.583 121.223 -0.538 0.000 2.260 110 L HA 0.416 4.753 4.340 -0.006 0.000 0.289 110 L C -0.263 176.427 176.870 -0.300 0.000 1.057 110 L CA -0.057 54.386 54.840 -0.661 0.000 0.811 110 L CB 1.476 42.838 42.059 -1.162 0.000 1.184 110 L HN 0.172 nan 8.230 nan 0.000 0.429 111 V N 5.167 124.982 119.914 -0.165 0.000 2.357 111 V HA 0.401 4.517 4.120 -0.006 0.000 0.284 111 V C 0.042 176.126 176.094 -0.017 0.000 1.018 111 V CA -0.858 61.416 62.300 -0.044 0.000 0.841 111 V CB 1.179 32.997 31.823 -0.008 0.000 0.991 111 V HN 0.685 nan 8.190 nan 0.000 0.437 112 E N 2.698 122.917 120.200 0.031 0.000 2.313 112 E HA 0.181 4.527 4.350 -0.006 0.000 0.276 112 E C -0.628 176.002 176.600 0.050 0.000 1.031 112 E CA -0.441 55.987 56.400 0.046 0.000 0.857 112 E CB 1.309 31.061 29.700 0.087 0.000 1.040 112 E HN 0.632 nan 8.360 nan 0.000 0.408 113 D N 2.564 123.005 120.400 0.068 0.000 2.563 113 D HA 0.331 4.968 4.640 -0.006 0.000 0.222 113 D C -1.246 175.094 176.300 0.068 0.000 1.145 113 D CA -0.201 53.833 54.000 0.056 0.000 1.001 113 D CB -0.147 40.681 40.800 0.047 0.000 1.049 113 D HN 0.472 nan 8.370 nan 0.000 0.515 114 A N 1.600 124.449 122.820 0.047 0.000 2.583 114 A HA 0.641 4.957 4.320 -0.006 0.000 0.289 114 A C 0.795 178.393 177.584 0.023 0.000 1.151 114 A CA -0.007 52.055 52.037 0.041 0.000 0.695 114 A CB 0.554 19.579 19.000 0.042 0.000 1.290 114 A HN 0.154 nan 8.150 nan 0.000 0.419 115 E N -0.587 119.624 120.200 0.019 0.000 2.418 115 E HA 0.396 4.743 4.350 -0.006 0.000 0.197 115 E C 1.041 177.642 176.600 0.002 0.000 1.026 115 E CA 1.249 57.656 56.400 0.010 0.000 0.862 115 E CB -0.168 29.538 29.700 0.010 0.000 0.799 115 E HN 2.345 nan 8.360 nan 0.000 0.518 116 G N -0.148 108.653 108.800 0.000 0.000 2.519 116 G HA2 0.464 4.421 3.960 -0.006 0.000 0.292 116 G HA3 0.464 4.421 3.960 -0.006 0.000 0.292 116 G C -3.151 171.740 174.900 -0.015 0.000 1.507 116 G CA -0.306 44.785 45.100 -0.016 0.000 0.806 116 G HN 0.057 nan 8.290 nan 0.000 0.523 117 P HA 0.221 nan 4.420 nan 0.000 0.265 117 P C 0.382 177.696 177.300 0.024 0.000 1.193 117 P CA 0.385 63.464 63.100 -0.035 0.000 0.765 117 P CB 0.731 32.304 31.700 -0.210 0.000 0.823 118 T N 0.092 114.687 114.554 0.069 0.000 2.907 118 T HA 0.367 4.713 4.350 -0.006 0.000 0.284 118 T C -1.983 172.741 174.700 0.040 0.000 1.004 118 T CA -2.122 60.000 62.100 0.036 0.000 1.063 118 T CB 1.139 70.017 68.868 0.016 0.000 0.992 118 T HN 0.099 nan 8.240 nan 0.000 0.483 119 P HA 0.005 nan 4.420 nan 0.000 0.218 119 P C 1.716 179.011 177.300 -0.009 0.000 1.149 119 P CA 0.289 63.395 63.100 0.010 0.000 0.817 119 P CB 0.044 31.746 31.700 0.003 0.000 0.785 120 L N -0.717 120.494 121.223 -0.020 0.000 1.989 120 L HA -0.176 4.160 4.340 -0.006 0.000 0.211 120 L C 2.032 178.859 176.870 -0.073 0.000 1.071 120 L CA 1.829 56.644 54.840 -0.041 0.000 0.749 120 L CB -0.710 41.324 42.059 -0.043 0.000 0.890 120 L HN -0.162 nan 8.230 nan 0.000 0.431 121 V N -0.745 119.116 119.914 -0.088 0.000 2.307 121 V HA -0.231 3.886 4.120 -0.006 0.000 0.245 121 V C 2.595 178.540 176.094 -0.248 0.000 1.045 121 V CA 1.865 64.048 62.300 -0.196 0.000 1.024 121 V CB -0.371 31.309 31.823 -0.238 0.000 0.651 121 V HN 0.463 nan 8.190 nan 0.000 0.449 122 S N 0.791 116.441 115.700 -0.084 0.000 2.370 122 S HA -0.167 4.300 4.470 -0.006 0.000 0.226 122 S C 2.082 176.632 174.600 -0.084 0.000 1.033 122 S CA 1.535 59.722 58.200 -0.021 0.000 1.011 122 S CB -0.796 62.472 63.200 0.113 0.000 0.852 122 S HN 0.698 nan 8.310 nan 0.000 0.457 123 G N 1.414 110.177 108.800 -0.062 0.000 2.418 123 G HA2 -0.157 3.800 3.960 -0.006 0.000 0.217 123 G HA3 -0.157 3.800 3.960 -0.006 0.000 0.217 123 G C 1.404 176.251 174.900 -0.088 0.000 1.158 123 G CA 0.778 45.846 45.100 -0.054 0.000 0.771 123 G HN 0.453 nan 8.290 nan 0.000 0.545 124 L N -0.072 121.079 121.223 -0.120 0.000 2.056 124 L HA 0.080 4.417 4.340 -0.006 0.000 0.207 124 L C 2.790 179.553 176.870 -0.178 0.000 1.078 124 L CA 0.966 55.737 54.840 -0.116 0.000 0.749 124 L CB -0.165 41.833 42.059 -0.101 0.000 0.901 124 L HN 0.196 nan 8.230 nan 0.000 0.433 125 L N -0.241 120.769 121.223 -0.356 0.000 2.017 125 L HA -0.214 4.122 4.340 -0.006 0.000 0.208 125 L C 2.843 179.414 176.870 -0.498 0.000 1.073 125 L CA 1.271 55.700 54.840 -0.684 0.000 0.745 125 L CB -0.842 40.428 42.059 -1.314 0.000 0.894 125 L HN 0.375 nan 8.230 nan 0.000 0.432 126 A N -0.202 122.477 122.820 -0.235 0.000 1.940 126 A HA -0.137 4.180 4.320 -0.006 0.000 0.219 126 A C 2.264 179.867 177.584 0.031 0.000 1.176 126 A CA 1.807 53.858 52.037 0.023 0.000 0.631 126 A CB -0.590 18.441 19.000 0.051 0.000 0.814 126 A HN 0.419 nan 8.150 nan 0.000 0.446 127 A N -0.145 122.663 122.820 -0.019 0.000 2.275 127 A HA 0.275 4.591 4.320 -0.006 0.000 0.212 127 A C 2.080 179.661 177.584 -0.005 0.000 1.201 127 A CA 1.118 53.153 52.037 -0.004 0.000 0.843 127 A CB -0.566 18.426 19.000 -0.013 0.000 0.873 127 A HN 0.818 nan 8.150 nan 0.000 0.492 128 S N -1.342 114.351 115.700 -0.011 0.000 2.436 128 S HA 0.266 4.733 4.470 -0.006 0.000 0.228 128 S C 1.667 176.279 174.600 0.021 0.000 1.014 128 S CA 1.238 59.439 58.200 0.002 0.000 0.950 128 S CB -0.487 62.724 63.200 0.020 0.000 0.784 128 S HN 1.790 nan 8.310 nan 0.000 0.504 129 G N 0.801 109.635 108.800 0.056 0.000 2.162 129 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.260 129 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.260 129 G C -0.022 174.916 174.900 0.063 0.000 0.976 129 G CA 0.547 45.678 45.100 0.052 0.000 0.655 129 G HN 0.567 nan 8.290 nan 0.000 0.533 130 L N -0.286 121.008 121.223 0.118 0.000 2.439 130 L HA 0.707 5.043 4.340 -0.006 0.000 0.259 130 L C 0.741 177.738 176.870 0.211 0.000 1.129 130 L CA -1.317 53.600 54.840 0.128 0.000 0.803 130 L CB 0.930 43.082 42.059 0.155 0.000 1.161 130 L HN 0.121 nan 8.230 nan 0.000 0.462 131 L N 2.554 123.817 121.223 0.067 0.000 2.281 131 L HA 0.467 4.803 4.340 -0.006 0.000 0.285 131 L C -0.648 176.204 176.870 -0.031 0.000 1.074 131 L CA 0.282 55.050 54.840 -0.120 0.000 0.817 131 L CB 0.059 41.960 42.059 -0.263 0.000 1.168 131 L HN 0.428 nan 8.230 nan 0.000 0.434 132 F N 1.421 121.265 119.950 -0.177 0.000 2.745 132 F HA 0.858 5.381 4.527 -0.006 0.000 0.316 132 F C -0.992 174.833 175.800 0.042 0.000 1.155 132 F CA -0.747 57.258 58.000 0.008 0.000 0.937 132 F CB 1.489 40.511 39.000 0.036 0.000 1.361 132 F HN 0.270 nan 8.300 nan 0.000 0.472 133 T N 0.207 114.912 114.554 0.252 0.000 2.921 133 T HA 0.274 4.620 4.350 -0.006 0.000 0.297 133 T C -1.935 172.812 174.700 0.078 0.000 1.013 133 T CA -0.493 61.600 62.100 -0.011 0.000 0.990 133 T CB 0.875 69.456 68.868 -0.479 0.000 1.023 133 T HN 0.889 nan 8.240 nan 0.000 0.447 134 H N 3.226 122.303 119.070 0.012 0.000 2.504 134 H HA 0.685 5.238 4.556 -0.006 0.000 0.322 134 H C -1.208 174.046 175.328 -0.123 0.000 1.055 134 H CA -0.894 55.125 56.048 -0.049 0.000 1.231 134 H CB 0.521 30.312 29.762 0.048 0.000 1.417 134 H HN 0.313 nan 8.280 nan 0.000 0.472 135 L N 4.721 126.014 121.223 0.117 0.000 2.309 135 L HA 0.556 4.893 4.340 -0.006 0.000 0.261 135 L C -0.982 175.902 176.870 0.023 0.000 1.021 135 L CA -0.898 53.930 54.840 -0.020 0.000 0.823 135 L CB 2.309 44.328 42.059 -0.066 0.000 1.366 135 L HN 0.385 nan 8.230 nan 0.000 0.423 136 V N 1.035 120.935 119.914 -0.023 0.000 2.851 136 V HA 0.787 4.903 4.120 -0.006 0.000 0.307 136 V C -1.321 174.775 176.094 0.003 0.000 1.129 136 V CA -0.699 61.598 62.300 -0.006 0.000 0.932 136 V CB 2.343 34.139 31.823 -0.044 0.000 1.024 136 V HN 0.479 nan 8.190 nan 0.000 0.426 137 V N 5.414 125.337 119.914 0.015 0.000 2.823 137 V HA 0.573 4.689 4.120 -0.006 0.000 0.296 137 V C -1.613 174.491 176.094 0.016 0.000 1.250 137 V CA -0.404 61.906 62.300 0.017 0.000 0.939 137 V CB 1.999 33.837 31.823 0.024 0.000 1.062 137 V HN 0.851 nan 8.190 nan 0.000 0.433 138 L N 5.674 126.906 121.223 0.014 0.000 2.375 138 L HA 0.785 5.121 4.340 -0.006 0.000 0.271 138 L C 0.239 177.113 176.870 0.006 0.000 1.107 138 L CA 0.850 55.697 54.840 0.013 0.000 0.806 138 L CB 1.893 43.960 42.059 0.013 0.000 1.146 138 L HN 0.785 nan 8.230 nan 0.000 0.447 139 T N 5.546 120.100 114.554 -0.001 0.000 2.893 139 T HA 0.453 4.799 4.350 -0.006 0.000 0.324 139 T C -2.097 172.598 174.700 -0.009 0.000 1.082 139 T CA -0.789 61.305 62.100 -0.010 0.000 0.983 139 T CB 0.810 69.659 68.868 -0.030 0.000 1.005 139 T HN 0.560 nan 8.240 nan 0.000 0.475 156 R N 0.691 121.116 120.500 -0.125 0.000 2.600 156 R HA 0.496 4.832 4.340 -0.006 0.000 0.392 156 R C 0.967 177.180 176.300 -0.144 0.000 1.032 156 R CA 0.104 56.130 56.100 -0.123 0.000 1.139 156 R CB 0.937 31.185 30.300 -0.086 0.000 1.400 156 R HN 0.736 nan 8.270 nan 0.000 0.566 157 G N 0.908 109.620 108.800 -0.146 0.000 2.143 157 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.248 157 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.248 157 G C 0.796 175.608 174.900 -0.147 0.000 0.991 157 G CA 0.405 45.429 45.100 -0.127 0.000 0.689 157 G HN 0.149 nan 8.290 nan 0.000 0.522 158 V N 0.062 119.892 119.914 -0.140 0.000 2.237 158 V HA -0.160 3.957 4.120 -0.006 0.000 0.245 158 V C 2.629 178.696 176.094 -0.045 0.000 1.046 158 V CA 2.840 65.059 62.300 -0.135 0.000 1.007 158 V CB -0.542 31.248 31.823 -0.054 0.000 0.638 158 V HN 0.477 nan 8.190 nan 0.000 0.445 159 E N 0.133 120.324 120.200 -0.015 0.000 2.118 159 E HA -0.241 4.105 4.350 -0.006 0.000 0.195 159 E C 2.202 178.821 176.600 0.031 0.000 0.992 159 E CA 1.199 57.611 56.400 0.020 0.000 0.804 159 E CB -0.405 29.302 29.700 0.012 0.000 0.741 159 E HN 0.620 nan 8.360 nan 0.000 0.458 160 Q N 0.094 119.899 119.800 0.008 0.000 2.079 160 Q HA 0.002 4.339 4.340 -0.006 0.000 0.200 160 Q C 2.048 178.085 176.000 0.061 0.000 0.974 160 Q CA 1.249 57.067 55.803 0.025 0.000 0.840 160 Q CB -0.103 28.639 28.738 0.007 0.000 0.898 160 Q HN 0.199 nan 8.270 nan 0.000 0.430 161 R N 0.262 120.787 120.500 0.041 0.000 2.075 161 R HA -0.031 4.306 4.340 -0.006 0.000 0.232 161 R C 1.680 178.131 176.300 0.252 0.000 1.126 161 R CA 1.195 57.377 56.100 0.137 0.000 0.963 161 R CB -0.300 29.942 30.300 -0.098 0.000 0.858 161 R HN 0.310 nan 8.270 nan 0.000 0.435 162 N N 1.076 119.899 118.700 0.205 0.000 2.223 162 N HA -0.162 4.574 4.740 -0.006 0.000 0.185 162 N C 1.553 177.167 175.510 0.173 0.000 1.016 162 N CA 1.066 54.244 53.050 0.213 0.000 0.863 162 N CB -0.076 38.508 38.487 0.161 0.000 0.983 162 N HN 0.242 nan 8.380 nan 0.000 0.429 163 K N 0.741 121.227 120.400 0.143 0.000 2.217 163 K HA 0.089 4.406 4.320 -0.006 0.000 0.202 163 K C 1.772 178.483 176.600 0.186 0.000 1.051 163 K CA 0.792 57.161 56.287 0.136 0.000 0.952 163 K CB 0.071 32.627 32.500 0.093 0.000 0.736 163 K HN 0.077 nan 8.250 nan 0.000 0.453 164 A N 0.788 123.729 122.820 0.201 0.000 1.930 164 A HA -0.014 4.302 4.320 -0.006 0.000 0.215 164 A C 1.947 179.724 177.584 0.321 0.000 1.176 164 A CA 0.797 52.979 52.037 0.242 0.000 0.632 164 A CB -0.351 18.779 19.000 0.217 0.000 0.819 164 A HN 0.272 nan 8.150 nan 0.000 0.445 165 L N -0.572 120.826 121.223 0.291 0.000 2.109 165 L HA -0.134 4.202 4.340 -0.006 0.000 0.207 165 L C 1.935 178.905 176.870 0.168 0.000 1.086 165 L CA 1.095 56.081 54.840 0.242 0.000 0.760 165 L CB -0.565 41.639 42.059 0.242 0.000 0.910 165 L HN 0.277 nan 8.230 nan 0.000 0.437 166 D N -0.577 119.925 120.400 0.170 0.000 2.097 166 D HA -0.236 4.401 4.640 -0.006 0.000 0.195 166 D C 1.719 178.100 176.300 0.136 0.000 0.989 166 D CA 1.139 55.212 54.000 0.122 0.000 0.827 166 D CB -0.226 40.645 40.800 0.120 0.000 0.966 166 D HN 0.388 nan 8.370 nan 0.000 0.456 167 W N 1.601 122.916 121.300 0.026 0.000 2.358 167 W HA -0.111 4.546 4.660 -0.006 0.000 0.303 167 W C 2.024 178.537 176.519 -0.009 0.000 1.208 167 W CA 1.069 58.423 57.345 0.015 0.000 1.274 167 W CB -0.482 28.993 29.460 0.026 0.000 1.138 167 W HN -0.093 nan 8.180 nan 0.000 0.515 168 L N 0.487 121.764 121.223 0.090 0.000 2.191 168 L HA -0.143 4.194 4.340 -0.006 0.000 0.212 168 L C 1.872 178.586 176.870 -0.260 0.000 1.103 168 L CA 1.238 55.965 54.840 -0.189 0.000 0.769 168 L CB -0.524 41.534 42.059 -0.000 0.000 0.908 168 L HN -0.104 nan 8.230 nan 0.000 0.438 169 R N -0.253 120.159 120.500 -0.146 0.000 2.555 169 R HA 0.153 4.490 4.340 -0.006 0.000 0.272 169 R C 1.175 177.381 176.300 -0.156 0.000 1.089 169 R CA 0.505 56.529 56.100 -0.127 0.000 1.126 169 R CB 0.061 30.327 30.300 -0.056 0.000 1.250 169 R HN 0.337 nan 8.270 nan 0.000 0.551 170 G N 1.385 110.024 108.800 -0.269 0.000 2.175 170 G HA2 -0.376 3.581 3.960 -0.006 0.000 0.265 170 G HA3 -0.376 3.581 3.960 -0.006 0.000 0.265 170 G C 0.780 175.587 174.900 -0.153 0.000 0.979 170 G CA 0.295 45.244 45.100 -0.252 0.000 0.663 170 G HN 0.413 nan 8.290 nan 0.000 0.533 171 R N 0.541 120.982 120.500 -0.097 0.000 2.325 171 R HA 0.423 4.759 4.340 -0.006 0.000 0.214 171 R C 1.921 178.243 176.300 0.036 0.000 0.961 171 R CA 0.551 56.640 56.100 -0.018 0.000 1.086 171 R CB -0.246 30.062 30.300 0.013 0.000 1.037 171 R HN 1.235 nan 8.270 nan 0.000 0.493 172 G N 0.129 108.944 108.800 0.025 0.000 2.598 172 G HA2 -0.201 3.756 3.960 -0.006 0.000 0.269 172 G HA3 -0.201 3.756 3.960 -0.006 0.000 0.269 172 G C 0.687 175.778 174.900 0.319 0.000 1.289 172 G CA 0.053 45.260 45.100 0.179 0.000 0.926 172 G HN 0.572 nan 8.290 nan 0.000 0.567 173 G N -2.559 106.388 108.800 0.246 0.000 2.192 173 G HA2 0.340 4.297 3.960 -0.006 0.000 0.193 173 G HA3 0.340 4.297 3.960 -0.006 0.000 0.193 173 G C 0.766 175.729 174.900 0.105 0.000 0.999 173 G CA 1.083 46.282 45.100 0.165 0.000 0.659 173 G HN 2.534 nan 8.290 nan 0.000 0.503 174 A N 0.408 123.312 122.820 0.140 0.000 2.440 174 A HA 0.669 4.986 4.320 -0.006 0.000 0.251 174 A C 1.486 179.066 177.584 -0.006 0.000 1.089 174 A CA 0.723 52.757 52.037 -0.004 0.000 0.779 174 A CB 0.869 19.885 19.000 0.027 0.000 1.022 174 A HN 1.609 nan 8.150 nan 0.000 0.492 175 V N 0.236 120.104 119.914 -0.076 0.000 3.380 175 V HA 0.647 4.763 4.120 -0.006 0.000 0.307 175 V C 0.536 176.582 176.094 -0.080 0.000 1.434 175 V CA 0.492 62.731 62.300 -0.102 0.000 1.075 175 V CB -0.559 31.143 31.823 -0.200 0.000 0.954 175 V HN 1.603 nan 8.190 nan 0.000 0.444 176 G N -1.920 106.878 108.800 -0.003 0.000 2.489 176 G HA2 0.627 4.583 3.960 -0.006 0.000 0.291 176 G HA3 0.627 4.583 3.960 -0.006 0.000 0.291 176 G C -0.039 174.927 174.900 0.111 0.000 1.487 176 G CA 0.242 45.407 45.100 0.108 0.000 0.795 176 G HN 1.492 nan 8.290 nan 0.000 0.513 177 G N -0.745 108.053 108.800 -0.003 0.000 2.562 177 G HA2 0.389 4.345 3.960 -0.006 0.000 0.250 177 G HA3 0.389 4.345 3.960 -0.006 0.000 0.250 177 G C 0.404 175.134 174.900 -0.283 0.000 1.269 177 G CA 0.851 45.632 45.100 -0.532 0.000 0.919 177 G HN 2.240 nan 8.290 nan 0.000 0.574 178 E N 0.346 120.374 120.200 -0.286 0.000 2.159 178 E HA 0.604 4.951 4.350 -0.006 0.000 0.272 178 E C 1.409 178.118 176.600 0.183 0.000 1.138 178 E CA 1.166 57.558 56.400 -0.013 0.000 0.915 178 E CB -0.028 29.711 29.700 0.066 0.000 1.028 178 E HN 1.890 nan 8.360 nan 0.000 0.423 179 K N 2.057 122.569 120.400 0.187 0.000 2.228 179 K HA -0.015 4.302 4.320 -0.006 0.000 0.202 179 K C 0.562 177.440 176.600 0.463 0.000 1.051 179 K CA 1.012 57.478 56.287 0.299 0.000 0.960 179 K CB -0.058 32.544 32.500 0.169 0.000 0.743 179 K HN 0.692 nan 8.250 nan 0.000 0.458 180 D N 1.792 122.382 120.400 0.316 0.000 2.325 180 D HA 0.179 4.815 4.640 -0.006 0.000 0.251 180 D C -2.281 174.096 176.300 0.128 0.000 1.196 180 D CA -1.468 52.635 54.000 0.171 0.000 0.866 180 D CB 1.505 42.361 40.800 0.093 0.000 1.101 180 D HN 0.300 nan 8.370 nan 0.000 0.476 181 P HA 0.208 nan 4.420 nan 0.000 0.273 181 P C -2.644 174.436 177.300 -0.368 0.000 1.250 181 P CA -1.246 61.260 63.100 -0.991 0.000 0.793 181 P CB -0.292 30.458 31.700 -1.583 0.000 1.011 182 P HA 0.148 nan 4.420 nan 0.000 0.268 182 P C -1.998 175.219 177.300 -0.139 0.000 1.204 182 P CA -0.715 62.328 63.100 -0.096 0.000 0.768 182 P CB -1.018 30.619 31.700 -0.104 0.000 0.842 183 P HA 0.142 nan 4.420 nan 0.000 0.269 183 P C -2.551 174.708 177.300 -0.069 0.000 1.215 183 P CA -1.350 61.710 63.100 -0.066 0.000 0.780 183 P CB -0.643 31.041 31.700 -0.026 0.000 0.898 184 P HA 0.057 nan 4.420 nan 0.000 0.262 184 P C 1.021 178.301 177.300 -0.035 0.000 1.182 184 P CA 1.399 64.463 63.100 -0.059 0.000 0.761 184 P CB -0.215 31.454 31.700 -0.052 0.000 0.795 185 G N 1.330 110.112 108.800 -0.029 0.000 2.157 185 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.248 185 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.248 185 G C 0.396 175.298 174.900 0.003 0.000 0.979 185 G CA 0.046 45.140 45.100 -0.010 0.000 0.650 185 G HN 0.590 nan 8.290 nan 0.000 0.529 186 T N 0.910 115.463 114.554 -0.002 0.000 2.868 186 T HA 0.628 4.975 4.350 -0.006 0.000 0.292 186 T C 0.680 175.406 174.700 0.042 0.000 1.028 186 T CA 0.869 62.984 62.100 0.025 0.000 1.059 186 T CB 1.246 70.131 68.868 0.028 0.000 0.991 186 T HN 1.172 nan 8.240 nan 0.000 0.531 187 Q N -0.086 119.761 119.800 0.079 0.000 2.227 187 Q HA 0.692 5.029 4.340 -0.006 0.000 0.245 187 Q C 0.281 176.373 176.000 0.154 0.000 0.926 187 Q CA -0.378 55.487 55.803 0.104 0.000 0.895 187 Q CB 1.313 30.117 28.738 0.110 0.000 1.230 187 Q HN 1.333 nan 8.270 nan 0.000 0.450 188 G N -1.471 107.430 108.800 0.168 0.000 2.339 188 G HA2 0.513 4.470 3.960 -0.006 0.000 0.302 188 G HA3 0.513 4.470 3.960 -0.006 0.000 0.302 188 G C -1.612 173.415 174.900 0.211 0.000 1.425 188 G CA 0.200 45.447 45.100 0.245 0.000 0.899 188 G HN 1.681 nan 8.290 nan 0.000 0.619 189 V N -0.457 119.616 119.914 0.265 0.000 2.789 189 V HA 0.814 4.930 4.120 -0.006 0.000 0.311 189 V C -0.806 175.436 176.094 0.247 0.000 1.073 189 V CA -0.672 61.762 62.300 0.224 0.000 0.921 189 V CB 2.009 33.954 31.823 0.203 0.000 1.009 189 V HN 1.055 nan 8.190 nan 0.000 0.426 190 V N 6.584 126.602 119.914 0.173 0.000 2.417 190 V HA 0.487 4.603 4.120 -0.006 0.000 0.291 190 V C -1.008 175.090 176.094 0.006 0.000 1.024 190 V CA -0.575 61.760 62.300 0.058 0.000 0.861 190 V CB 1.468 33.246 31.823 -0.075 0.000 0.985 190 V HN 0.852 nan 8.190 nan 0.000 0.436 191 Y N 4.418 124.590 120.300 -0.213 0.000 2.350 191 Y HA 0.628 5.175 4.550 -0.006 0.000 0.338 191 Y C -0.993 174.713 175.900 -0.323 0.000 0.961 191 Y CA -1.026 56.962 58.100 -0.187 0.000 1.100 191 Y CB 1.608 40.065 38.460 -0.005 0.000 1.179 191 Y HN 0.573 nan 8.280 nan 0.000 0.454 192 F N 5.594 125.273 119.950 -0.452 0.000 2.334 192 F HA 0.546 5.069 4.527 -0.006 0.000 0.365 192 F C 0.277 175.698 175.800 -0.632 0.000 1.124 192 F CA -0.526 57.247 58.000 -0.377 0.000 1.166 192 F CB 0.820 39.698 39.000 -0.204 0.000 1.355 192 F HN 0.573 nan 8.300 nan 0.000 0.532 193 A N 3.240 125.866 122.820 -0.324 0.000 2.273 193 A HA 0.470 4.786 4.320 -0.006 0.000 0.320 193 A C -0.338 177.310 177.584 0.105 0.000 1.358 193 A CA -0.851 51.070 52.037 -0.192 0.000 0.910 193 A CB 0.073 18.857 19.000 -0.361 0.000 1.159 193 A HN 0.504 nan 8.150 nan 0.000 0.526 194 D N 1.558 122.063 120.400 0.176 0.000 2.368 194 D HA 0.108 4.744 4.640 -0.006 0.000 0.240 194 D C 0.797 177.240 176.300 0.237 0.000 1.169 194 D CA 0.220 54.313 54.000 0.156 0.000 0.906 194 D CB 0.874 41.724 40.800 0.082 0.000 1.187 194 D HN 0.673 nan 8.370 nan 0.000 0.435 195 D N -0.282 120.235 120.400 0.195 0.000 2.363 195 D HA -0.133 4.503 4.640 -0.006 0.000 0.226 195 D C 0.457 176.856 176.300 0.164 0.000 1.020 195 D CA 0.358 54.486 54.000 0.214 0.000 0.892 195 D CB -0.013 40.900 40.800 0.189 0.000 0.900 195 D HN 0.369 nan 8.370 nan 0.000 0.531 196 D N -1.341 119.122 120.400 0.105 0.000 2.441 196 D HA -0.017 4.620 4.640 -0.006 0.000 0.210 196 D C 0.233 176.513 176.300 -0.034 0.000 1.102 196 D CA -0.422 53.598 54.000 0.032 0.000 0.840 196 D CB -0.510 40.288 40.800 -0.003 0.000 0.990 196 D HN -0.108 nan 8.370 nan 0.000 0.505 197 N N 0.635 119.291 118.700 -0.073 0.000 2.354 197 N HA 0.172 4.908 4.740 -0.006 0.000 0.246 197 N C -0.253 175.057 175.510 -0.334 0.000 1.285 197 N CA 0.402 53.289 53.050 -0.272 0.000 0.925 197 N CB 0.600 38.806 38.487 -0.470 0.000 1.174 197 N HN -0.057 nan 8.380 nan 0.000 0.478 198 T N 1.420 115.789 114.554 -0.307 0.000 2.779 198 T HA 0.434 4.780 4.350 -0.006 0.000 0.280 198 T C -0.842 173.800 174.700 -0.097 0.000 0.987 198 T CA -0.305 61.733 62.100 -0.102 0.000 0.966 198 T CB 0.034 68.907 68.868 0.008 0.000 0.933 198 T HN 0.201 nan 8.240 nan 0.000 0.442 199 Y N 1.401 121.873 120.300 0.287 0.000 2.364 199 Y HA 0.502 5.048 4.550 -0.007 0.000 0.340 199 Y C 0.886 176.956 175.900 0.285 0.000 0.975 199 Y CA -1.186 57.079 58.100 0.274 0.000 1.089 199 Y CB 1.356 39.976 38.460 0.266 0.000 1.192 199 Y HN 0.655 nan 8.280 nan 0.000 0.454 200 S N 2.299 118.235 115.700 0.393 0.000 2.617 200 S HA 0.376 4.843 4.470 -0.006 0.000 0.269 200 S C 0.932 175.678 174.600 0.244 0.000 1.292 200 S CA -0.833 57.543 58.200 0.294 0.000 1.010 200 S CB 1.384 64.743 63.200 0.266 0.000 0.944 200 S HN 0.828 nan 8.310 nan 0.000 0.536 201 R N 1.103 121.714 120.500 0.184 0.000 2.096 201 R HA -0.101 4.236 4.340 -0.006 0.000 0.235 201 R C 2.109 178.490 176.300 0.135 0.000 1.127 201 R CA 1.891 58.096 56.100 0.175 0.000 0.968 201 R CB -0.421 29.908 30.300 0.048 0.000 0.861 201 R HN 0.787 nan 8.270 nan 0.000 0.440 202 E N 0.791 121.006 120.200 0.026 0.000 2.160 202 E HA -0.218 4.128 4.350 -0.006 0.000 0.195 202 E C 1.922 178.400 176.600 -0.203 0.000 0.991 202 E CA 0.878 57.234 56.400 -0.073 0.000 0.810 202 E CB -0.170 29.485 29.700 -0.074 0.000 0.742 202 E HN 0.149 nan 8.360 nan 0.000 0.466 203 L N 0.332 121.382 121.223 -0.289 0.000 2.043 203 L HA -0.198 4.138 4.340 -0.006 0.000 0.212 203 L C 1.857 178.251 176.870 -0.792 0.000 1.075 203 L CA 1.702 56.146 54.840 -0.660 0.000 0.752 203 L CB -0.363 41.223 42.059 -0.789 0.000 0.891 203 L HN 0.015 nan 8.230 nan 0.000 0.432 204 F N -0.314 119.383 119.950 -0.421 0.000 2.365 204 F HA -0.092 4.432 4.527 -0.006 0.000 0.300 204 F C 2.351 177.902 175.800 -0.415 0.000 1.090 204 F CA 0.778 58.529 58.000 -0.415 0.000 1.408 204 F CB -0.432 38.386 39.000 -0.303 0.000 1.060 204 F HN 0.135 nan 8.300 nan 0.000 0.534 205 E N 0.209 120.261 120.200 -0.247 0.000 2.285 205 E HA -0.091 4.255 4.350 -0.006 0.000 0.194 205 E C 1.990 178.274 176.600 -0.526 0.000 0.997 205 E CA 0.520 56.699 56.400 -0.368 0.000 0.845 205 E CB -0.234 29.312 29.700 -0.257 0.000 0.782 205 E HN 0.426 nan 8.360 nan 0.000 0.491 206 E N 0.738 120.660 120.200 -0.463 0.000 2.046 206 E HA -0.102 4.244 4.350 -0.006 0.000 0.190 206 E C 2.215 178.609 176.600 -0.344 0.000 0.982 206 E CA 0.986 57.142 56.400 -0.407 0.000 0.800 206 E CB -0.337 29.084 29.700 -0.465 0.000 0.756 206 E HN 0.426 nan 8.360 nan 0.000 0.449 207 M N -0.416 118.942 119.600 -0.404 0.000 2.476 207 M HA 0.064 4.540 4.480 -0.006 0.000 0.262 207 M C 1.870 178.129 176.300 -0.067 0.000 1.079 207 M CA 1.160 56.377 55.300 -0.139 0.000 1.104 207 M CB -0.300 32.202 32.600 -0.163 0.000 1.409 207 M HN -0.151 nan 8.290 nan 0.000 0.467 208 R N 0.683 121.009 120.500 -0.290 0.000 2.159 208 R HA -0.078 4.259 4.340 -0.006 0.000 0.237 208 R C 0.511 176.926 176.300 0.191 0.000 1.131 208 R CA 1.524 57.477 56.100 -0.245 0.000 0.982 208 R CB -0.315 29.539 30.300 -0.744 0.000 0.868 208 R HN 0.628 nan 8.270 nan 0.000 0.453 209 W N 1.388 122.722 121.300 0.058 0.000 2.708 209 W HA 0.155 4.812 4.660 -0.005 0.000 0.440 209 W C -0.338 176.237 176.519 0.094 0.000 0.688 209 W CA -0.888 56.496 57.345 0.065 0.000 2.213 209 W CB 0.399 29.888 29.460 0.048 0.000 1.209 209 W HN -0.185 nan 8.180 nan 0.000 0.783 210 T N 0.888 115.647 114.554 0.341 0.000 2.749 210 T HA 0.234 4.581 4.350 -0.006 0.000 0.287 210 T C 1.146 175.975 174.700 0.214 0.000 0.970 210 T CA -0.410 61.850 62.100 0.266 0.000 0.980 210 T CB 1.688 70.712 68.868 0.260 0.000 0.924 210 T HN 0.207 nan 8.240 nan 0.000 0.456 211 R N 2.119 122.725 120.500 0.176 0.000 2.064 211 R HA 0.195 4.532 4.340 -0.006 0.000 0.221 211 R C 2.104 178.477 176.300 0.121 0.000 1.136 211 R CA 0.728 56.907 56.100 0.131 0.000 0.980 211 R CB -0.084 30.277 30.300 0.103 0.000 0.876 211 R HN 0.686 nan 8.270 nan 0.000 0.437 212 G N -0.049 108.826 108.800 0.125 0.000 2.478 212 G HA2 0.260 4.216 3.960 -0.006 0.000 0.211 212 G HA3 0.260 4.216 3.960 -0.006 0.000 0.211 212 G C -0.473 174.509 174.900 0.137 0.000 1.726 212 G CA -0.070 45.098 45.100 0.113 0.000 0.725 212 G HN 0.027 nan 8.290 nan 0.000 0.654 213 V N 1.708 121.705 119.914 0.139 0.000 2.569 213 V HA 0.548 4.665 4.120 -0.006 0.000 0.301 213 V C -0.490 175.703 176.094 0.166 0.000 1.044 213 V CA -0.795 61.599 62.300 0.157 0.000 0.874 213 V CB 1.580 33.457 31.823 0.091 0.000 1.002 213 V HN 0.656 nan 8.190 nan 0.000 0.424 214 S N 4.009 119.833 115.700 0.208 0.000 2.651 214 S HA 0.943 5.409 4.470 -0.006 0.000 0.291 214 S C -0.401 174.185 174.600 -0.023 0.000 1.141 214 S CA -0.692 57.632 58.200 0.206 0.000 1.027 214 S CB 2.130 65.573 63.200 0.406 0.000 1.043 214 S HN 1.288 nan 8.310 nan 0.000 0.530 215 V N -2.101 117.786 119.914 -0.044 0.000 3.114 215 V HA 0.999 5.116 4.120 -0.006 0.000 0.308 215 V C -1.644 174.415 176.094 -0.058 0.000 1.168 215 V CA -1.139 60.965 62.300 -0.327 0.000 1.015 215 V CB 0.865 32.667 31.823 -0.036 0.000 1.050 215 V HN 1.299 nan 8.190 nan 0.000 0.433 216 W N 0.379 121.772 121.300 0.154 0.000 3.059 216 W HA 0.892 5.549 4.660 -0.005 0.000 0.329 216 W C -3.215 173.356 176.519 0.086 0.000 1.246 216 W CA -1.762 55.627 57.345 0.072 0.000 1.190 216 W CB 0.368 29.824 29.460 -0.007 0.000 1.423 216 W HN 0.553 nan 8.180 nan 0.000 0.571 217 P HA 0.270 nan 4.420 nan 0.000 0.274 217 P C -0.884 176.532 177.300 0.194 0.000 1.231 217 P CA 0.105 63.330 63.100 0.208 0.000 0.790 217 P CB 1.883 33.607 31.700 0.040 0.000 0.951 218 V N 2.087 122.119 119.914 0.196 0.000 2.487 218 V HA 0.523 4.640 4.120 -0.006 0.000 0.298 218 V C 0.891 177.057 176.094 0.119 0.000 1.028 218 V CA -0.542 61.833 62.300 0.125 0.000 0.860 218 V CB 1.683 33.609 31.823 0.171 0.000 0.991 218 V HN 0.780 nan 8.190 nan 0.000 0.427 219 G N 3.252 112.027 108.800 -0.042 0.000 2.476 219 G HA2 0.521 4.477 3.960 -0.006 0.000 0.269 219 G HA3 0.521 4.477 3.960 -0.006 0.000 0.269 219 G C 0.113 175.150 174.900 0.227 0.000 1.195 219 G CA -0.690 44.470 45.100 0.099 0.000 0.843 219 G HN 1.041 nan 8.290 nan 0.000 0.545 220 L N -1.124 120.250 121.223 0.251 0.000 3.762 220 L HA -0.167 4.169 4.340 -0.006 0.000 0.460 220 L C 0.014 176.963 176.870 0.132 0.000 1.255 220 L CA -0.159 54.801 54.840 0.199 0.000 0.783 220 L CB -2.001 40.205 42.059 0.244 0.000 1.600 220 L HN 0.418 nan 8.230 nan 0.000 0.862 221 V N -0.982 118.965 119.914 0.054 0.000 3.159 221 V HA 0.838 4.955 4.120 -0.006 0.000 0.308 221 V C 1.251 177.278 176.094 -0.111 0.000 1.190 221 V CA 0.529 62.767 62.300 -0.105 0.000 1.037 221 V CB 1.996 33.740 31.823 -0.132 0.000 1.060 221 V HN 0.643 nan 8.190 nan 0.000 0.437 222 G N 2.688 111.363 108.800 -0.209 0.000 2.233 222 G HA2 -0.013 3.944 3.960 -0.006 0.000 0.270 222 G HA3 -0.013 3.944 3.960 -0.006 0.000 0.270 222 G C 1.456 176.291 174.900 -0.108 0.000 1.011 222 G CA 1.195 46.199 45.100 -0.160 0.000 0.762 222 G HN 2.628 nan 8.290 nan 0.000 0.511 223 G N -2.188 106.545 108.800 -0.112 0.000 2.148 223 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.254 223 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.254 223 G C 0.278 175.158 174.900 -0.032 0.000 0.981 223 G CA 0.818 45.880 45.100 -0.063 0.000 0.670 223 G HN 1.390 nan 8.290 nan 0.000 0.528 224 L N -1.695 119.509 121.223 -0.032 0.000 2.301 224 L HA 0.587 4.924 4.340 -0.006 0.000 0.264 224 L C 1.899 178.788 176.870 0.032 0.000 1.016 224 L CA -1.370 53.452 54.840 -0.029 0.000 0.821 224 L CB 0.986 42.980 42.059 -0.109 0.000 1.346 224 L HN -0.028 nan 8.230 nan 0.000 0.429 225 R N 0.676 121.204 120.500 0.047 0.000 2.091 225 R HA -0.067 4.269 4.340 -0.006 0.000 0.238 225 R C -0.426 176.037 176.300 0.273 0.000 1.136 225 R CA 1.691 57.883 56.100 0.153 0.000 0.959 225 R CB -0.069 30.339 30.300 0.179 0.000 0.856 225 R HN 0.526 nan 8.270 nan 0.000 0.437 226 F N -2.089 117.946 119.950 0.142 0.000 2.693 226 F HA 0.503 5.026 4.527 -0.006 0.000 0.309 226 F C -1.530 174.388 175.800 0.196 0.000 1.129 226 F CA -1.488 56.591 58.000 0.131 0.000 0.948 226 F CB 1.507 40.564 39.000 0.096 0.000 1.315 226 F HN -0.298 nan 8.300 nan 0.000 0.447 227 E N 0.989 121.420 120.200 0.385 0.000 2.248 227 E HA 0.735 5.081 4.350 -0.006 0.000 0.267 227 E C -0.915 175.956 176.600 0.451 0.000 0.877 227 E CA -1.068 55.492 56.400 0.266 0.000 0.759 227 E CB 2.156 31.929 29.700 0.120 0.000 1.182 227 E HN 1.234 nan 8.360 nan 0.000 0.418 228 G N 3.391 112.469 108.800 0.463 0.000 2.579 228 G HA2 0.322 4.279 3.960 -0.006 0.000 0.292 228 G HA3 0.322 4.279 3.960 -0.006 0.000 0.292 228 G C -3.071 172.049 174.900 0.368 0.000 1.484 228 G CA -0.976 44.374 45.100 0.418 0.000 0.813 228 G HN 0.356 nan 8.290 nan 0.000 0.515 229 P HA 0.209 nan 4.420 nan 0.000 0.272 229 P C -0.984 176.302 177.300 -0.023 0.000 1.223 229 P CA -0.147 62.932 63.100 -0.034 0.000 0.784 229 P CB 1.107 32.685 31.700 -0.203 0.000 0.923 230 Q N 0.952 120.678 119.800 -0.123 0.000 2.274 230 Q HA 0.391 4.727 4.340 -0.006 0.000 0.256 230 Q C -0.411 175.533 176.000 -0.094 0.000 0.927 230 Q CA -0.635 55.137 55.803 -0.052 0.000 0.939 230 Q CB 1.475 30.192 28.738 -0.034 0.000 1.201 230 Q HN 0.226 nan 8.270 nan 0.000 0.426 231 V N 1.885 121.773 119.914 -0.043 0.000 2.513 231 V HA 0.685 4.801 4.120 -0.006 0.000 0.299 231 V C -0.017 176.062 176.094 -0.025 0.000 1.035 231 V CA -0.558 61.718 62.300 -0.040 0.000 0.889 231 V CB 1.483 33.297 31.823 -0.014 0.000 0.988 231 V HN 0.809 nan 8.190 nan 0.000 0.440 232 Q N 1.619 121.403 119.800 -0.028 0.000 2.275 232 Q HA 0.496 4.832 4.340 -0.006 0.000 0.266 232 Q C -0.177 175.815 176.000 -0.013 0.000 1.002 232 Q CA -0.582 55.210 55.803 -0.018 0.000 0.761 232 Q CB 1.023 29.747 28.738 -0.022 0.000 1.255 232 Q HN 0.884 nan 8.270 nan 0.000 0.446 233 D N 1.590 121.986 120.400 -0.006 0.000 2.723 233 D HA -0.198 4.438 4.640 -0.006 0.000 0.236 233 D C 1.020 177.321 176.300 0.001 0.000 1.138 233 D CA 2.260 56.259 54.000 -0.002 0.000 0.676 233 D CB -1.392 39.406 40.800 -0.004 0.000 1.069 233 D HN 2.188 nan 8.370 nan 0.000 0.430 234 G N -0.429 108.374 108.800 0.004 0.000 2.168 234 G HA2 -0.361 3.596 3.960 -0.006 0.000 0.257 234 G HA3 -0.361 3.596 3.960 -0.006 0.000 0.257 234 G C 0.217 175.121 174.900 0.007 0.000 0.997 234 G CA 0.535 45.642 45.100 0.012 0.000 0.708 234 G HN 0.394 nan 8.290 nan 0.000 0.520 235 R N -0.603 119.891 120.500 -0.009 0.000 2.686 235 R HA 0.541 4.878 4.340 -0.006 0.000 0.286 235 R C -0.102 176.164 176.300 -0.056 0.000 0.969 235 R CA -0.848 55.238 56.100 -0.023 0.000 0.898 235 R CB 1.879 32.166 30.300 -0.022 0.000 1.183 235 R HN 0.125 nan 8.270 nan 0.000 0.456 236 V N 3.773 123.636 119.914 -0.085 0.000 2.439 236 V HA 0.031 4.147 4.120 -0.006 0.000 0.271 236 V C 1.412 177.392 176.094 -0.191 0.000 1.040 236 V CA 0.072 62.264 62.300 -0.180 0.000 1.002 236 V CB 1.030 32.703 31.823 -0.250 0.000 1.000 236 V HN 0.686 nan 8.190 nan 0.000 0.477 237 V N 2.084 121.883 119.914 -0.190 0.000 3.528 237 V HA 0.795 4.912 4.120 -0.006 0.000 0.294 237 V C 0.651 176.649 176.094 -0.160 0.000 1.404 237 V CA 0.743 62.960 62.300 -0.139 0.000 1.065 237 V CB 0.032 31.807 31.823 -0.080 0.000 0.904 237 V HN 0.957 nan 8.190 nan 0.000 0.435 238 G N -0.367 108.259 108.800 -0.289 0.000 2.342 238 G HA2 0.557 4.513 3.960 -0.006 0.000 0.297 238 G HA3 0.557 4.513 3.960 -0.006 0.000 0.297 238 G C -2.054 172.595 174.900 -0.418 0.000 1.313 238 G CA -0.693 44.273 45.100 -0.223 0.000 0.830 238 G HN 0.082 nan 8.290 nan 0.000 0.506 239 F N -0.301 119.659 119.950 0.017 0.000 2.556 239 F HA 0.479 5.002 4.527 -0.006 0.000 0.314 239 F C -0.088 175.755 175.800 0.072 0.000 1.106 239 F CA -0.768 57.258 58.000 0.044 0.000 0.911 239 F CB 2.495 41.498 39.000 0.005 0.000 1.190 239 F HN 0.593 nan 8.300 nan 0.000 0.448 240 H N 1.643 120.832 119.070 0.198 0.000 2.969 240 H HA 0.484 5.036 4.556 -0.006 0.000 0.269 240 H C -0.516 174.860 175.328 0.080 0.000 1.223 240 H CA 0.404 56.506 56.048 0.089 0.000 1.400 240 H CB 0.343 30.133 29.762 0.046 0.000 1.500 240 H HN 0.649 nan 8.280 nan 0.000 0.486 241 T N 2.288 116.713 114.554 -0.215 0.000 2.792 241 T HA 0.662 5.008 4.350 -0.006 0.000 0.303 241 T C -0.181 174.411 174.700 -0.181 0.000 1.310 241 T CA 0.136 62.120 62.100 -0.194 0.000 1.007 241 T CB 1.078 69.914 68.868 -0.055 0.000 1.335 241 T HN 0.586 nan 8.240 nan 0.000 0.504 242 A N 0.723 123.482 122.820 -0.101 0.000 1.773 242 A HA 0.378 4.694 4.320 -0.006 0.000 0.210 242 A C -0.242 177.351 177.584 0.015 0.000 1.775 242 A CA -0.326 51.679 52.037 -0.052 0.000 1.157 242 A CB -0.751 18.217 19.000 -0.053 0.000 1.119 242 A HN 0.727 nan 8.150 nan 0.000 0.501 243 W N 4.316 125.552 121.300 -0.107 0.000 2.417 243 W HA 0.321 4.978 4.660 -0.005 0.000 0.332 243 W C 0.708 177.171 176.519 -0.094 0.000 1.413 243 W CA 1.179 58.472 57.345 -0.087 0.000 1.299 243 W CB -0.200 29.208 29.460 -0.087 0.000 1.304 243 W HN 0.617 nan 8.180 nan 0.000 0.565 244 E N 6.160 125.947 120.200 -0.687 0.000 1.651 244 E HA -0.259 4.087 4.350 -0.006 0.000 0.209 244 E C -1.710 174.657 176.600 -0.388 0.000 1.313 244 E CA 0.364 56.390 56.400 -0.624 0.000 0.660 244 E CB -0.727 28.412 29.700 -0.935 0.000 0.983 244 E HN 0.407 nan 8.360 nan 0.000 0.283 245 P HA -0.152 nan 4.420 nan 0.000 0.239 245 P C 1.003 178.202 177.300 -0.168 0.000 1.184 245 P CA 1.221 64.219 63.100 -0.169 0.000 0.760 245 P CB 0.225 31.859 31.700 -0.110 0.000 0.884 246 S N -1.136 114.455 115.700 -0.182 0.000 2.496 246 S HA 0.030 4.496 4.470 -0.006 0.000 0.224 246 S C 1.098 175.621 174.600 -0.129 0.000 0.996 246 S CA -0.349 57.773 58.200 -0.129 0.000 0.927 246 S CB -0.695 62.448 63.200 -0.095 0.000 0.774 246 S HN 0.077 nan 8.310 nan 0.000 0.524 247 R N 2.659 123.029 120.500 -0.217 0.000 2.538 247 R HA 0.122 4.459 4.340 -0.006 0.000 0.282 247 R C -1.389 174.787 176.300 -0.207 0.000 1.009 247 R CA -0.816 55.139 56.100 -0.242 0.000 1.063 247 R CB 0.036 30.121 30.300 -0.359 0.000 0.945 247 R HN 0.301 nan 8.270 nan 0.000 0.414 248 P HA -0.149 nan 4.420 nan 0.000 0.218 248 P C -0.207 176.761 177.300 -0.553 0.000 1.149 248 P CA 1.426 64.378 63.100 -0.246 0.000 0.817 248 P CB 0.277 31.930 31.700 -0.077 0.000 0.785 249 F N 1.538 121.306 119.950 -0.303 0.000 2.564 249 F HA 0.332 4.856 4.527 -0.006 0.000 0.361 249 F C -2.041 173.499 175.800 -0.434 0.000 1.161 249 F CA -2.705 55.054 58.000 -0.401 0.000 1.198 249 F CB 1.231 40.065 39.000 -0.277 0.000 1.424 249 F HN -0.146 nan 8.300 nan 0.000 0.517 250 P HA 0.064 nan 4.420 nan 0.000 0.225 250 P C -0.560 176.612 177.300 -0.214 0.000 1.768 250 P CA 0.350 63.233 63.100 -0.362 0.000 0.943 250 P CB 0.144 31.577 31.700 -0.446 0.000 1.936 251 V N -1.822 118.052 119.914 -0.065 0.000 2.876 251 V HA 0.551 4.668 4.120 -0.006 0.000 0.312 251 V C -0.453 175.729 176.094 0.146 0.000 1.085 251 V CA -1.368 60.977 62.300 0.074 0.000 0.945 251 V CB 2.111 34.023 31.823 0.149 0.000 1.017 251 V HN -0.031 nan 8.190 nan 0.000 0.428 252 D N 2.531 123.019 120.400 0.147 0.000 2.357 252 D HA 0.231 4.868 4.640 -0.006 0.000 0.242 252 D C 1.037 177.477 176.300 0.233 0.000 1.153 252 D CA -0.179 53.911 54.000 0.150 0.000 0.918 252 D CB 1.535 42.397 40.800 0.103 0.000 1.181 252 D HN 0.738 nan 8.370 nan 0.000 0.435 253 M N 3.034 122.749 119.600 0.193 0.000 2.195 253 M HA -0.143 4.333 4.480 -0.006 0.000 0.260 253 M C 1.507 177.750 176.300 -0.095 0.000 1.066 253 M CA 2.063 57.416 55.300 0.088 0.000 1.089 253 M CB -0.426 32.198 32.600 0.039 0.000 1.377 253 M HN 0.498 nan 8.290 nan 0.000 0.411 254 A N -1.241 121.643 122.820 0.106 0.000 2.206 254 A HA 0.322 4.638 4.320 -0.006 0.000 0.211 254 A C 1.882 179.730 177.584 0.439 0.000 1.158 254 A CA 0.834 53.029 52.037 0.265 0.000 0.761 254 A CB -1.106 18.101 19.000 0.345 0.000 0.801 254 A HN 0.587 nan 8.150 nan 0.000 0.473 255 G N -0.456 108.443 108.800 0.166 0.000 3.448 255 G HA2 0.444 4.400 3.960 -0.006 0.000 0.261 255 G HA3 0.444 4.400 3.960 -0.006 0.000 0.261 255 G C -0.022 174.458 174.900 -0.699 0.000 1.173 255 G CA 0.222 45.222 45.100 -0.167 0.000 0.835 255 G HN 0.638 nan 8.290 nan 0.000 0.534 256 F N -2.460 117.200 119.950 -0.483 0.000 2.741 256 F HA 0.833 5.357 4.527 -0.005 0.000 0.313 256 F C -0.906 174.950 175.800 0.093 0.000 1.153 256 F CA -1.935 55.716 58.000 -0.582 0.000 0.931 256 F CB 1.125 40.006 39.000 -0.197 0.000 1.335 256 F HN 0.161 nan 8.300 nan 0.000 0.460 257 A N 1.088 124.169 122.820 0.435 0.000 2.549 257 A HA 0.816 5.132 4.320 -0.006 0.000 0.297 257 A C -2.101 175.773 177.584 0.483 0.000 1.061 257 A CA -0.844 51.518 52.037 0.542 0.000 0.690 257 A CB 1.740 21.089 19.000 0.582 0.000 1.287 257 A HN 1.115 nan 8.150 nan 0.000 0.402 258 V N 1.046 121.204 119.914 0.406 0.000 2.555 258 V HA 0.696 4.812 4.120 -0.006 0.000 0.302 258 V C 0.719 176.945 176.094 0.219 0.000 1.038 258 V CA -0.414 62.071 62.300 0.308 0.000 0.887 258 V CB 1.520 33.545 31.823 0.336 0.000 0.991 258 V HN 1.440 nan 8.190 nan 0.000 0.434 259 A N 3.207 126.135 122.820 0.181 0.000 2.488 259 A HA 0.389 4.705 4.320 -0.006 0.000 0.249 259 A C 1.013 178.662 177.584 0.109 0.000 1.083 259 A CA -0.168 51.958 52.037 0.149 0.000 0.768 259 A CB 0.160 19.240 19.000 0.134 0.000 1.017 259 A HN 0.959 nan 8.150 nan 0.000 0.496 260 L N 4.331 125.606 121.223 0.086 0.000 2.043 260 L HA -0.067 4.269 4.340 -0.006 0.000 0.212 260 L C -0.806 176.073 176.870 0.015 0.000 1.075 260 L CA 2.519 57.373 54.840 0.023 0.000 0.752 260 L CB -1.275 40.765 42.059 -0.031 0.000 0.891 260 L HN 0.528 nan 8.230 nan 0.000 0.432 261 P HA -0.193 nan 4.420 nan 0.000 0.215 261 P C 1.950 179.265 177.300 0.024 0.000 1.157 261 P CA 1.230 64.344 63.100 0.023 0.000 0.868 261 P CB -0.136 31.587 31.700 0.037 0.000 0.788 262 L N -1.455 119.793 121.223 0.042 0.000 2.131 262 L HA -0.132 4.204 4.340 -0.006 0.000 0.210 262 L C 2.031 178.920 176.870 0.031 0.000 1.092 262 L CA 1.749 56.614 54.840 0.041 0.000 0.759 262 L CB -1.312 40.783 42.059 0.060 0.000 0.903 262 L HN -0.120 nan 8.230 nan 0.000 0.435 263 L N -1.272 119.972 121.223 0.035 0.000 2.109 263 L HA -0.086 4.251 4.340 -0.006 0.000 0.207 263 L C 2.203 179.073 176.870 -0.001 0.000 1.086 263 L CA 1.501 56.359 54.840 0.029 0.000 0.760 263 L CB -0.448 41.644 42.059 0.055 0.000 0.910 263 L HN 0.232 nan 8.230 nan 0.000 0.437 264 L N -1.245 119.972 121.223 -0.011 0.000 2.156 264 L HA -0.127 4.210 4.340 -0.006 0.000 0.208 264 L C 1.862 178.719 176.870 -0.022 0.000 1.095 264 L CA 0.601 55.424 54.840 -0.028 0.000 0.770 264 L CB -0.580 41.456 42.059 -0.040 0.000 0.914 264 L HN 0.200 nan 8.230 nan 0.000 0.439 265 D N 0.197 120.591 120.400 -0.010 0.000 2.178 265 D HA -0.073 4.563 4.640 -0.006 0.000 0.202 265 D C 0.808 177.100 176.300 -0.013 0.000 0.974 265 D CA 1.153 55.148 54.000 -0.007 0.000 0.841 265 D CB 0.097 40.900 40.800 0.005 0.000 0.953 265 D HN 0.087 nan 8.370 nan 0.000 0.478 266 K N 1.404 121.794 120.400 -0.017 0.000 2.526 266 K HA 0.178 4.494 4.320 -0.006 0.000 0.214 266 K C -2.013 174.551 176.600 -0.060 0.000 1.088 266 K CA -1.422 54.844 56.287 -0.034 0.000 1.058 266 K CB 1.360 33.845 32.500 -0.025 0.000 1.653 266 K HN 0.096 nan 8.250 nan 0.000 0.521 267 P HA -0.146 nan 4.420 nan 0.000 0.236 267 P C 0.676 177.925 177.300 -0.086 0.000 1.172 267 P CA 1.059 64.124 63.100 -0.059 0.000 0.759 267 P CB -0.049 31.623 31.700 -0.046 0.000 0.843 268 N N -0.471 118.150 118.700 -0.133 0.000 2.254 268 N HA 0.330 5.067 4.740 -0.006 0.000 0.190 268 N C 1.032 176.321 175.510 -0.368 0.000 1.107 268 N CA 0.217 53.147 53.050 -0.200 0.000 0.869 268 N CB 0.017 38.390 38.487 -0.189 0.000 0.983 268 N HN 0.239 nan 8.380 nan 0.000 0.487 269 A N 1.085 123.706 122.820 -0.332 0.000 2.396 269 A HA 0.544 4.860 4.320 -0.006 0.000 0.279 269 A C 0.257 177.699 177.584 -0.237 0.000 1.165 269 A CA -0.008 51.799 52.037 -0.382 0.000 0.824 269 A CB -0.267 18.639 19.000 -0.156 0.000 1.100 269 A HN 0.795 nan 8.150 nan 0.000 0.516 270 Q N 1.504 121.162 119.800 -0.237 0.000 2.738 270 Q HA 0.616 4.953 4.340 -0.006 0.000 0.301 270 Q C -1.476 174.393 176.000 -0.219 0.000 0.901 270 Q CA -0.912 54.767 55.803 -0.206 0.000 0.756 270 Q CB 0.572 29.279 28.738 -0.052 0.000 1.463 270 Q HN 0.378 nan 8.270 nan 0.000 0.432 271 F N 1.303 121.237 119.950 -0.026 0.000 2.471 271 F HA 0.204 4.727 4.527 -0.006 0.000 0.353 271 F C 0.645 176.447 175.800 0.002 0.000 1.113 271 F CA 0.195 58.175 58.000 -0.032 0.000 1.262 271 F CB 0.640 39.591 39.000 -0.082 0.000 1.146 271 F HN 0.476 nan 8.300 nan 0.000 0.578 272 D N 1.431 121.946 120.400 0.191 0.000 2.396 272 D HA 0.062 4.698 4.640 -0.006 0.000 0.225 272 D C 0.903 177.269 176.300 0.110 0.000 1.121 272 D CA -0.049 54.024 54.000 0.121 0.000 0.853 272 D CB 1.165 42.020 40.800 0.091 0.000 1.043 272 D HN 0.554 nan 8.370 nan 0.000 0.500 273 S N 1.519 117.269 115.700 0.084 0.000 2.547 273 S HA -0.153 4.313 4.470 -0.006 0.000 0.235 273 S C 1.533 176.158 174.600 0.041 0.000 0.980 273 S CA 1.231 59.463 58.200 0.053 0.000 0.941 273 S CB -0.307 62.915 63.200 0.036 0.000 0.763 273 S HN 0.510 nan 8.310 nan 0.000 0.532 274 T N -1.425 113.155 114.554 0.043 0.000 3.069 274 T HA 0.567 4.914 4.350 -0.006 0.000 0.252 274 T C 0.604 175.321 174.700 0.029 0.000 1.053 274 T CA 0.141 62.258 62.100 0.028 0.000 0.964 274 T CB -0.172 68.707 68.868 0.019 0.000 1.005 274 T HN 0.513 nan 8.240 nan 0.000 0.532 275 A N 4.069 126.919 122.820 0.050 0.000 2.520 275 A HA 0.501 4.817 4.320 -0.006 0.000 0.245 275 A C -1.585 176.040 177.584 0.069 0.000 1.072 275 A CA -1.139 50.933 52.037 0.058 0.000 0.761 275 A CB -0.170 18.896 19.000 0.110 0.000 1.004 275 A HN 0.456 nan 8.150 nan 0.000 0.499 276 P HA 0.041 nan 4.420 nan 0.000 0.271 276 P C -0.066 177.361 177.300 0.211 0.000 1.244 276 P CA -0.530 62.613 63.100 0.071 0.000 0.793 276 P CB 0.369 32.044 31.700 -0.041 0.000 0.984 277 R N 0.120 120.755 120.500 0.225 0.000 2.494 277 R HA 0.105 4.441 4.340 -0.006 0.000 0.291 277 R C 1.251 177.846 176.300 0.491 0.000 0.953 277 R CA 1.433 57.711 56.100 0.297 0.000 1.098 277 R CB -1.062 29.418 30.300 0.299 0.000 0.911 277 R HN 0.866 nan 8.270 nan 0.000 0.407 278 G N 3.351 112.384 108.800 0.387 0.000 2.205 278 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.261 278 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.261 278 G C 0.502 175.452 174.900 0.083 0.000 0.980 278 G CA 0.407 45.750 45.100 0.406 0.000 0.632 278 G HN 0.836 nan 8.290 nan 0.000 0.533 279 H N -0.709 118.445 119.070 0.141 0.000 2.594 279 H HA 0.293 4.845 4.556 -0.006 0.000 0.279 279 H C 2.292 177.668 175.328 0.081 0.000 1.042 279 H CA 0.428 56.523 56.048 0.079 0.000 1.177 279 H CB 0.503 30.287 29.762 0.037 0.000 1.524 279 H HN 0.345 nan 8.280 nan 0.000 0.537 280 L N 1.574 122.909 121.223 0.187 0.000 1.994 280 L HA -0.145 4.192 4.340 -0.006 0.000 0.208 280 L C 1.902 178.912 176.870 0.234 0.000 1.071 280 L CA 1.822 56.779 54.840 0.194 0.000 0.745 280 L CB -0.127 42.011 42.059 0.133 0.000 0.892 280 L HN 0.022 nan 8.230 nan 0.000 0.431 281 E N -0.654 119.663 120.200 0.195 0.000 2.085 281 E HA -0.182 4.165 4.350 -0.006 0.000 0.194 281 E C 2.244 178.782 176.600 -0.104 0.000 0.994 281 E CA 1.591 58.095 56.400 0.172 0.000 0.801 281 E CB -0.399 29.427 29.700 0.209 0.000 0.743 281 E HN 0.425 nan 8.360 nan 0.000 0.453 282 S N 0.235 115.901 115.700 -0.056 0.000 2.399 282 S HA -0.175 4.291 4.470 -0.006 0.000 0.231 282 S C 2.019 176.515 174.600 -0.173 0.000 1.022 282 S CA 1.148 59.289 58.200 -0.099 0.000 0.983 282 S CB -0.408 62.860 63.200 0.113 0.000 0.803 282 S HN 0.459 nan 8.310 nan 0.000 0.480 283 S N 1.215 116.872 115.700 -0.073 0.000 2.442 283 S HA -0.041 4.425 4.470 -0.006 0.000 0.236 283 S C 1.695 176.181 174.600 -0.189 0.000 1.007 283 S CA 0.920 59.066 58.200 -0.090 0.000 0.965 283 S CB -0.289 62.933 63.200 0.038 0.000 0.773 283 S HN 0.400 nan 8.310 nan 0.000 0.504 284 L N 0.752 121.778 121.223 -0.328 0.000 2.185 284 L HA 0.421 4.757 4.340 -0.006 0.000 0.198 284 L C 2.201 178.816 176.870 -0.425 0.000 1.079 284 L CA 1.014 55.580 54.840 -0.457 0.000 0.780 284 L CB -0.588 40.892 42.059 -0.965 0.000 0.955 284 L HN 0.265 nan 8.230 nan 0.000 0.462 285 L N 0.238 121.055 121.223 -0.678 0.000 2.129 285 L HA -0.213 4.123 4.340 -0.006 0.000 0.212 285 L C 2.671 179.089 176.870 -0.754 0.000 1.087 285 L CA 1.499 55.767 54.840 -0.953 0.000 0.757 285 L CB -1.046 39.898 42.059 -1.857 0.000 0.896 285 L HN 0.559 nan 8.230 nan 0.000 0.434 286 S N -1.692 113.667 115.700 -0.568 0.000 2.419 286 S HA -0.196 4.270 4.470 -0.006 0.000 0.233 286 S C 1.809 176.299 174.600 -0.184 0.000 1.016 286 S CA 0.864 58.947 58.200 -0.196 0.000 0.974 286 S CB -0.543 62.550 63.200 -0.178 0.000 0.786 286 S HN 0.484 nan 8.310 nan 0.000 0.492 287 H N 0.933 119.919 119.070 -0.139 0.000 2.535 287 H HA 0.310 4.862 4.556 -0.006 0.000 0.273 287 H C 1.789 177.070 175.328 -0.079 0.000 0.983 287 H CA 1.025 57.015 56.048 -0.095 0.000 1.238 287 H CB 0.064 29.755 29.762 -0.118 0.000 1.412 287 H HN 0.444 nan 8.280 nan 0.000 0.562 288 L N -0.222 121.000 121.223 -0.003 0.000 2.349 288 L HA 0.130 4.467 4.340 -0.006 0.000 0.200 288 L C 0.789 177.674 176.870 0.025 0.000 1.064 288 L CA 0.188 55.026 54.840 -0.004 0.000 0.821 288 L CB 0.418 42.448 42.059 -0.049 0.000 1.027 288 L HN -0.005 nan 8.230 nan 0.000 0.476 289 V N -5.334 114.605 119.914 0.042 0.000 3.226 289 V HA 0.520 4.637 4.120 -0.006 0.000 0.304 289 V C -1.816 174.415 176.094 0.228 0.000 1.336 289 V CA -1.147 61.222 62.300 0.114 0.000 1.066 289 V CB 2.169 34.062 31.823 0.117 0.000 1.087 289 V HN -0.128 nan 8.190 nan 0.000 0.451 290 D N 1.209 121.709 120.400 0.166 0.000 2.225 290 D HA 0.462 5.098 4.640 -0.006 0.000 0.249 290 D C -1.974 174.376 176.300 0.083 0.000 1.052 290 D CA -1.568 52.503 54.000 0.118 0.000 0.909 290 D CB 2.107 42.933 40.800 0.044 0.000 1.186 290 D HN 0.379 nan 8.370 nan 0.000 0.431 291 P HA -0.185 nan 4.420 nan 0.000 0.216 291 P C 1.310 178.598 177.300 -0.021 0.000 1.150 291 P CA 1.737 64.726 63.100 -0.186 0.000 0.843 291 P CB 0.180 31.660 31.700 -0.367 0.000 0.787 292 K N -0.829 119.552 120.400 -0.031 0.000 2.280 292 K HA -0.131 4.185 4.320 -0.006 0.000 0.202 292 K C 0.657 177.258 176.600 0.002 0.000 1.047 292 K CA 1.613 57.885 56.287 -0.024 0.000 0.942 292 K CB -0.630 31.857 32.500 -0.022 0.000 0.739 292 K HN 0.075 nan 8.250 nan 0.000 0.457 293 D N 1.110 121.531 120.400 0.034 0.000 2.328 293 D HA 0.128 4.764 4.640 -0.006 0.000 0.221 293 D C 0.204 176.548 176.300 0.074 0.000 1.072 293 D CA 0.055 54.086 54.000 0.052 0.000 0.850 293 D CB 0.038 40.874 40.800 0.060 0.000 0.922 293 D HN 0.173 nan 8.370 nan 0.000 0.516 294 L N 1.328 122.601 121.223 0.085 0.000 2.490 294 L HA 0.043 4.380 4.340 -0.006 0.000 0.274 294 L C 0.657 177.578 176.870 0.084 0.000 1.201 294 L CA 0.343 55.248 54.840 0.107 0.000 0.869 294 L CB 0.419 42.557 42.059 0.131 0.000 1.123 294 L HN -0.215 nan 8.230 nan 0.000 0.484 295 E N 5.448 125.714 120.200 0.111 0.000 2.044 295 E HA 0.191 4.537 4.350 -0.006 0.000 0.282 295 E C -2.214 174.472 176.600 0.143 0.000 1.031 295 E CA -1.827 54.645 56.400 0.121 0.000 0.824 295 E CB 0.541 30.331 29.700 0.150 0.000 1.076 295 E HN 0.317 nan 8.360 nan 0.000 0.395 296 P HA 0.070 nan 4.420 nan 0.000 0.271 296 P C -0.498 176.908 177.300 0.177 0.000 1.220 296 P CA -0.140 63.038 63.100 0.129 0.000 0.768 296 P CB 1.131 32.873 31.700 0.069 0.000 0.848 297 R N 2.242 122.894 120.500 0.253 0.000 3.236 297 R HA 0.657 4.993 4.340 -0.006 0.000 0.234 297 R C 0.032 176.425 176.300 0.155 0.000 1.541 297 R CA -0.853 55.383 56.100 0.226 0.000 1.038 297 R CB -0.547 29.939 30.300 0.311 0.000 1.587 297 R HN 0.498 nan 8.270 nan 0.000 0.515 298 A N 0.229 123.077 122.820 0.047 0.000 2.667 298 A HA -0.019 4.298 4.320 -0.006 0.000 0.298 298 A C 0.580 178.162 177.584 -0.003 0.000 1.483 298 A CA 1.433 53.456 52.037 -0.024 0.000 0.738 298 A CB -2.065 16.926 19.000 -0.014 0.000 1.067 298 A HN 1.871 nan 8.150 nan 0.000 0.451 299 A N -0.059 122.766 122.820 0.009 0.000 2.416 299 A HA -0.027 4.289 4.320 -0.006 0.000 0.293 299 A C 0.962 178.558 177.584 0.019 0.000 1.452 299 A CA 1.262 53.306 52.037 0.012 0.000 0.738 299 A CB -2.022 16.973 19.000 -0.009 0.000 1.123 299 A HN 2.298 nan 8.150 nan 0.000 0.389 300 N N -2.378 116.347 118.700 0.041 0.000 2.727 300 N HA -0.238 4.499 4.740 -0.006 0.000 0.249 300 N C 0.513 176.043 175.510 0.034 0.000 1.048 300 N CA 1.463 54.537 53.050 0.039 0.000 0.714 300 N CB -2.175 36.326 38.487 0.024 0.000 0.959 300 N HN 1.815 nan 8.380 nan 0.000 0.544 301 C N -1.978 117.352 119.300 0.051 0.000 4.350 301 C HA -0.158 4.298 4.460 -0.006 0.000 0.302 301 C C 1.677 176.655 174.990 -0.019 0.000 1.390 301 C CA 1.157 60.203 59.018 0.046 0.000 2.016 301 C CB -2.841 24.943 27.740 0.074 0.000 1.271 301 C HN 0.758 nan 8.230 nan 0.000 0.760 302 T N -3.796 110.728 114.554 -0.050 0.000 3.044 302 T HA 0.273 4.619 4.350 -0.006 0.000 0.260 302 T C 0.313 174.921 174.700 -0.153 0.000 1.019 302 T CA -0.016 62.027 62.100 -0.095 0.000 0.921 302 T CB 0.425 69.262 68.868 -0.051 0.000 1.053 302 T HN 0.698 nan 8.240 nan 0.000 0.533 303 R N 0.587 120.999 120.500 -0.148 0.000 2.599 303 R HA 0.681 5.017 4.340 -0.006 0.000 0.295 303 R C -1.568 174.591 176.300 -0.235 0.000 0.963 303 R CA -0.825 55.171 56.100 -0.173 0.000 0.883 303 R CB 2.648 32.877 30.300 -0.119 0.000 1.171 303 R HN 0.020 nan 8.270 nan 0.000 0.450 304 V N 5.123 124.858 119.914 -0.298 0.000 2.318 304 V HA 0.183 4.299 4.120 -0.006 0.000 0.271 304 V C 0.674 176.414 176.094 -0.591 0.000 1.030 304 V CA -0.139 61.903 62.300 -0.430 0.000 0.844 304 V CB 1.007 32.560 31.823 -0.450 0.000 1.015 304 V HN 0.703 nan 8.190 nan 0.000 0.460 305 L N 5.193 126.062 121.223 -0.591 0.000 2.693 305 L HA 0.448 4.784 4.340 -0.006 0.000 0.235 305 L C 0.097 176.547 176.870 -0.699 0.000 1.127 305 L CA 0.335 54.828 54.840 -0.578 0.000 0.914 305 L CB 1.063 42.878 42.059 -0.407 0.000 1.193 305 L HN 0.489 nan 8.230 nan 0.000 0.502 306 V N -0.664 118.696 119.914 -0.924 0.000 2.932 306 V HA 0.511 4.628 4.120 -0.006 0.000 0.307 306 V C -1.856 173.873 176.094 -0.608 0.000 1.147 306 V CA -0.345 61.654 62.300 -0.502 0.000 0.951 306 V CB 2.740 34.524 31.823 -0.064 0.000 1.031 306 V HN 0.138 nan 8.190 nan 0.000 0.426 307 W N 4.636 125.895 121.300 -0.068 0.000 2.785 307 W HA 0.405 5.062 4.660 -0.005 0.000 0.333 307 W C -0.189 176.309 176.519 -0.035 0.000 1.062 307 W CA -0.702 56.638 57.345 -0.009 0.000 1.233 307 W CB 1.593 31.041 29.460 -0.019 0.000 1.413 307 W HN 0.709 nan 8.180 nan 0.000 0.489 308 H N 3.043 122.204 119.070 0.151 0.000 2.768 308 H HA 0.073 4.625 4.556 -0.006 0.000 0.228 308 H C 0.374 175.744 175.328 0.071 0.000 1.812 308 H CA 0.457 56.549 56.048 0.073 0.000 1.273 308 H CB -0.083 29.715 29.762 0.059 0.000 1.631 308 H HN 0.243 nan 8.280 nan 0.000 0.526 309 T N 0.068 114.637 114.554 0.026 0.000 2.900 309 T HA 0.356 4.702 4.350 -0.006 0.000 0.307 309 T C 0.459 175.121 174.700 -0.064 0.000 1.065 309 T CA -0.613 61.491 62.100 0.008 0.000 1.105 309 T CB 1.667 70.527 68.868 -0.012 0.000 0.979 309 T HN 0.465 nan 8.240 nan 0.000 0.544 310 R N 0.517 121.008 120.500 -0.015 0.000 2.744 310 R HA 0.540 4.876 4.340 -0.006 0.000 0.279 310 R C -0.675 175.622 176.300 -0.005 0.000 0.977 310 R CA -0.825 55.265 56.100 -0.017 0.000 0.906 310 R CB 2.285 32.594 30.300 0.016 0.000 1.197 310 R HN 0.671 nan 8.270 nan 0.000 0.463 311 T N 1.874 116.426 114.554 -0.003 0.000 2.795 311 T HA 0.168 4.514 4.350 -0.006 0.000 0.282 311 T C -0.223 174.477 174.700 0.001 0.000 0.980 311 T CA -0.642 61.455 62.100 -0.004 0.000 1.012 311 T CB 1.128 69.991 68.868 -0.008 0.000 0.936 311 T HN 0.375 nan 8.240 nan 0.000 0.457 312 E N 2.002 122.201 120.200 -0.002 0.000 2.415 312 E HA 0.047 4.393 4.350 -0.006 0.000 0.262 312 E C 0.086 176.686 176.600 -0.001 0.000 1.038 312 E CA 0.094 56.494 56.400 0.000 0.000 0.921 312 E CB 0.720 30.418 29.700 -0.003 0.000 0.950 312 E HN 0.340 nan 8.360 nan 0.000 0.438 313 K N 3.947 124.349 120.400 0.003 0.000 2.349 313 K HA 0.131 4.448 4.320 -0.006 0.000 0.288 313 K C -2.014 174.583 176.600 -0.005 0.000 1.058 313 K CA -1.485 54.802 56.287 0.000 0.000 0.953 313 K CB 0.458 32.963 32.500 0.008 0.000 0.997 313 K HN 0.314 nan 8.250 nan 0.000 0.477 314 P HA 0.038 nan 4.420 nan 0.000 0.268 314 P C -0.816 176.479 177.300 -0.009 0.000 1.205 314 P CA -0.183 62.910 63.100 -0.011 0.000 0.771 314 P CB 0.631 32.321 31.700 -0.017 0.000 0.858 315 K N 3.289 123.685 120.400 -0.007 0.000 2.368 315 K HA 0.254 4.570 4.320 -0.006 0.000 0.282 315 K C 0.645 177.240 176.600 -0.007 0.000 1.035 315 K CA -0.008 56.276 56.287 -0.006 0.000 0.973 315 K CB -0.203 32.294 32.500 -0.005 0.000 0.957 315 K HN 0.484 nan 8.250 nan 0.000 0.474 316 M N 2.452 122.049 119.600 -0.006 0.000 2.596 316 M HA 0.105 4.581 4.480 -0.006 0.000 0.364 316 M C 2.065 178.362 176.300 -0.005 0.000 1.158 316 M CA 0.179 55.475 55.300 -0.006 0.000 0.940 316 M CB -0.017 32.579 32.600 -0.007 0.000 1.388 316 M HN 0.849 nan 8.290 nan 0.000 0.522 317 K N 0.566 120.964 120.400 -0.004 0.000 2.032 317 K HA -0.148 4.168 4.320 -0.006 0.000 0.209 317 K C 1.694 178.292 176.600 -0.003 0.000 1.048 317 K CA 1.465 57.750 56.287 -0.003 0.000 0.927 317 K CB -0.722 31.777 32.500 -0.002 0.000 0.712 317 K HN 0.371 nan 8.250 nan 0.000 0.441 318 Q N -0.309 119.489 119.800 -0.004 0.000 2.124 318 Q HA -0.158 4.179 4.340 -0.006 0.000 0.202 318 Q C 2.159 178.156 176.000 -0.005 0.000 0.977 318 Q CA 1.854 57.654 55.803 -0.005 0.000 0.850 318 Q CB -0.273 28.462 28.738 -0.005 0.000 0.901 318 Q HN 0.787 nan 8.270 nan 0.000 0.429 319 E N 1.407 121.603 120.200 -0.006 0.000 2.051 319 E HA -0.183 4.164 4.350 -0.006 0.000 0.192 319 E C 1.678 178.275 176.600 -0.005 0.000 0.991 319 E CA 1.519 57.916 56.400 -0.006 0.000 0.799 319 E CB 0.026 29.721 29.700 -0.007 0.000 0.748 319 E HN 0.428 nan 8.360 nan 0.000 0.449 320 E N -0.317 119.881 120.200 -0.004 0.000 2.085 320 E HA -0.215 4.132 4.350 -0.006 0.000 0.194 320 E C 2.205 178.804 176.600 -0.003 0.000 0.994 320 E CA 1.127 57.525 56.400 -0.003 0.000 0.801 320 E CB -0.093 29.606 29.700 -0.002 0.000 0.743 320 E HN 0.260 nan 8.360 nan 0.000 0.453 321 Q N 0.414 120.213 119.800 -0.003 0.000 2.084 321 Q HA -0.096 4.240 4.340 -0.006 0.000 0.202 321 Q C 2.373 178.371 176.000 -0.003 0.000 0.978 321 Q CA 0.961 56.762 55.803 -0.003 0.000 0.844 321 Q CB -0.176 28.561 28.738 -0.003 0.000 0.898 321 Q HN 0.379 nan 8.270 nan 0.000 0.426 322 L N 0.713 121.934 121.223 -0.004 0.000 2.093 322 L HA -0.205 4.132 4.340 -0.006 0.000 0.208 322 L C 2.484 179.352 176.870 -0.004 0.000 1.085 322 L CA 0.917 55.754 54.840 -0.004 0.000 0.755 322 L CB -0.376 41.680 42.059 -0.005 0.000 0.904 322 L HN 0.236 nan 8.230 nan 0.000 0.435 323 Q N 0.169 119.967 119.800 -0.004 0.000 2.096 323 Q HA -0.217 4.119 4.340 -0.006 0.000 0.204 323 Q C 2.260 178.259 176.000 -0.003 0.000 0.982 323 Q CA 1.521 57.322 55.803 -0.003 0.000 0.850 323 Q CB -0.329 28.407 28.738 -0.003 0.000 0.901 323 Q HN 0.512 nan 8.270 nan 0.000 0.422 324 R N 0.553 121.052 120.500 -0.002 0.000 2.127 324 R HA -0.135 4.201 4.340 -0.006 0.000 0.238 324 R C 1.976 178.274 176.300 -0.002 0.000 1.134 324 R CA 1.110 57.209 56.100 -0.002 0.000 0.975 324 R CB -0.080 30.220 30.300 -0.001 0.000 0.865 324 R HN 0.400 nan 8.270 nan 0.000 0.447 325 Q N -0.678 119.121 119.800 -0.002 0.000 2.403 325 Q HA 0.107 4.443 4.340 -0.006 0.000 0.203 325 Q C 0.597 176.595 176.000 -0.002 0.000 0.932 325 Q CA 0.390 56.192 55.803 -0.002 0.000 0.945 325 Q CB 1.026 29.763 28.738 -0.002 0.000 1.045 325 Q HN 0.538 nan 8.270 nan 0.000 0.511 326 G N 2.670 111.469 108.800 -0.003 0.000 2.147 326 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.244 326 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.244 326 G C 0.214 175.112 174.900 -0.003 0.000 1.005 326 G CA 0.427 45.526 45.100 -0.003 0.000 0.713 326 G HN 0.458 nan 8.290 nan 0.000 0.515 327 R N -0.495 120.003 120.500 -0.004 0.000 2.718 327 R HA 0.523 4.860 4.340 -0.006 0.000 0.307 327 R C 0.650 176.947 176.300 -0.005 0.000 1.244 327 R CA -0.242 55.856 56.100 -0.004 0.000 1.348 327 R CB 0.182 30.480 30.300 -0.004 0.000 1.304 327 R HN 0.530 nan 8.270 nan 0.000 0.663 328 G N 0.626 109.423 108.800 -0.005 0.000 2.606 328 G HA2 0.140 4.097 3.960 -0.006 0.000 0.252 328 G HA3 0.140 4.097 3.960 -0.006 0.000 0.252 328 G C -0.293 174.603 174.900 -0.007 0.000 1.206 328 G CA -0.527 44.569 45.100 -0.006 0.000 0.861 328 G HN 0.289 nan 8.290 nan 0.000 0.561 329 S N 0.509 116.204 115.700 -0.008 0.000 2.546 329 S HA 0.002 4.468 4.470 -0.006 0.000 0.290 329 S C 0.497 175.092 174.600 -0.009 0.000 1.262 329 S CA -0.110 58.084 58.200 -0.009 0.000 1.083 329 S CB 0.600 63.794 63.200 -0.011 0.000 0.859 329 S HN 0.678 nan 8.310 nan 0.000 0.495 330 D N 3.762 124.157 120.400 -0.008 0.000 2.662 330 D HA -0.019 4.618 4.640 -0.006 0.000 0.237 330 D C -1.453 174.842 176.300 -0.009 0.000 1.154 330 D CA -1.362 52.633 54.000 -0.008 0.000 0.861 330 D CB 0.680 41.475 40.800 -0.008 0.000 1.146 330 D HN 0.181 nan 8.370 nan 0.000 0.518 331 P HA -0.076 nan 4.420 nan 0.000 0.221 331 P C 0.765 178.059 177.300 -0.010 0.000 1.145 331 P CA 1.188 64.283 63.100 -0.010 0.000 0.795 331 P CB 0.195 31.890 31.700 -0.008 0.000 0.775 332 A N -1.093 121.722 122.820 -0.009 0.000 2.168 332 A HA 0.006 4.322 4.320 -0.006 0.000 0.215 332 A C 1.095 178.673 177.584 -0.010 0.000 1.152 332 A CA 0.479 52.511 52.037 -0.009 0.000 0.716 332 A CB -0.863 18.133 19.000 -0.007 0.000 0.794 332 A HN 0.154 nan 8.150 nan 0.000 0.465 333 I N 1.025 121.588 120.570 -0.011 0.000 2.307 333 I HA 0.126 4.293 4.170 -0.006 0.000 0.287 333 I C 0.139 176.247 176.117 -0.015 0.000 1.054 333 I CA -0.316 60.976 61.300 -0.013 0.000 1.218 333 I CB 1.037 39.030 38.000 -0.012 0.000 1.398 333 I HN 0.283 nan 8.210 nan 0.000 0.475 334 E N 5.627 125.817 120.200 -0.017 0.000 2.376 334 E HA 0.286 4.632 4.350 -0.006 0.000 0.266 334 E C -0.991 175.595 176.600 -0.023 0.000 1.009 334 E CA -0.136 56.252 56.400 -0.021 0.000 0.902 334 E CB 1.011 30.698 29.700 -0.022 0.000 0.972 334 E HN 0.352 nan 8.360 nan 0.000 0.439 335 V N 0.000 119.898 119.914 -0.026 0.000 2.409 335 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 335 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 335 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 335 V HN 0.000 nan 8.190 nan 0.000 0.556