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 3eew_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 1.026 122.238 121.223 -0.019 0.000 3.168 2 L HA 0.306 4.645 4.340 -0.001 0.000 0.277 2 L C 0.490 177.337 176.870 -0.038 0.000 1.245 2 L CA -0.302 54.523 54.840 -0.026 0.000 1.035 2 L CB 0.412 42.471 42.059 -0.001 0.000 1.399 2 L HN 0.624 nan 8.230 nan 0.000 0.580 3 K N 0.986 121.366 120.400 -0.034 0.000 2.511 3 K HA 0.186 4.505 4.320 -0.001 0.000 0.280 3 K C 1.212 177.782 176.600 -0.050 0.000 1.008 3 K CA 1.112 57.382 56.287 -0.029 0.000 1.050 3 K CB 0.480 32.968 32.500 -0.020 0.000 0.889 3 K HN 0.326 nan 8.250 nan 0.000 0.484 4 G N 2.366 111.144 108.800 -0.037 0.000 2.399 4 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 4 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 4 G C -0.198 174.665 174.900 -0.061 0.000 1.096 4 G CA -0.415 44.654 45.100 -0.052 0.000 0.650 4 G HN 0.452 nan 8.290 nan 0.000 0.512 5 K N 1.446 121.799 120.400 -0.078 0.000 2.355 5 K HA 0.435 4.754 4.320 -0.001 0.000 0.270 5 K C 0.157 176.750 176.600 -0.012 0.000 1.003 5 K CA 0.138 56.386 56.287 -0.066 0.000 0.957 5 K CB 0.758 33.213 32.500 -0.074 0.000 0.939 5 K HN 0.277 nan 8.250 nan 0.000 0.482 6 K N 0.981 121.382 120.400 0.002 0.000 2.206 6 K HA 0.566 4.885 4.320 -0.001 0.000 0.264 6 K C -0.423 176.187 176.600 0.016 0.000 0.967 6 K CA -0.681 55.603 56.287 -0.004 0.000 0.844 6 K CB 2.001 34.476 32.500 -0.043 0.000 1.099 6 K HN 0.663 nan 8.250 nan 0.000 0.441 7 A N 1.764 124.593 122.820 0.014 0.000 2.423 7 A HA 0.810 5.129 4.320 -0.001 0.000 0.304 7 A C -1.067 176.525 177.584 0.014 0.000 1.104 7 A CA -0.714 51.337 52.037 0.025 0.000 0.757 7 A CB 1.473 20.498 19.000 0.041 0.000 1.313 7 A HN 0.327 nan 8.150 nan 0.000 0.423 8 V N 0.648 120.576 119.914 0.024 0.000 2.760 8 V HA 0.568 4.688 4.120 -0.001 0.000 0.309 8 V C -0.970 175.174 176.094 0.084 0.000 1.077 8 V CA -0.507 61.822 62.300 0.049 0.000 0.910 8 V CB 1.852 33.681 31.823 0.011 0.000 1.008 8 V HN 0.707 nan 8.190 nan 0.000 0.424 9 V N 3.262 123.247 119.914 0.119 0.000 2.419 9 V HA 0.391 4.510 4.120 -0.001 0.000 0.287 9 V C 0.425 176.580 176.094 0.102 0.000 1.017 9 V CA -0.499 61.858 62.300 0.094 0.000 0.844 9 V CB 2.141 34.009 31.823 0.074 0.000 1.011 9 V HN 1.070 nan 8.190 nan 0.000 0.429 10 T N 1.171 115.766 114.554 0.068 0.000 2.900 10 T HA 0.441 4.790 4.350 -0.001 0.000 0.307 10 T C 1.010 175.677 174.700 -0.054 0.000 1.065 10 T CA 0.453 62.536 62.100 -0.029 0.000 1.105 10 T CB 1.105 69.934 68.868 -0.065 0.000 0.979 10 T HN 2.032 nan 8.240 nan 0.000 0.544 11 G N 1.593 110.321 108.800 -0.119 0.000 2.352 11 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.283 11 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.283 11 G C 0.450 175.337 174.900 -0.022 0.000 0.946 11 G CA 0.271 45.310 45.100 -0.103 0.000 1.317 11 G HN 1.746 nan 8.290 nan 0.000 0.478 12 S N -1.486 114.228 115.700 0.024 0.000 2.733 12 S HA 0.139 4.608 4.470 -0.001 0.000 0.247 12 S C 1.820 176.465 174.600 0.076 0.000 1.043 12 S CA 0.949 59.185 58.200 0.059 0.000 1.066 12 S CB 0.295 63.547 63.200 0.087 0.000 1.045 12 S HN 1.296 nan 8.310 nan 0.000 0.586 13 T N 0.858 115.459 114.554 0.079 0.000 3.139 13 T HA 0.273 4.623 4.350 -0.001 0.000 0.267 13 T C 0.735 175.458 174.700 0.039 0.000 1.164 13 T CA 0.712 62.850 62.100 0.063 0.000 1.075 13 T CB -0.824 68.082 68.868 0.063 0.000 0.904 13 T HN 0.926 nan 8.240 nan 0.000 0.540 14 S N -2.267 113.457 115.700 0.040 0.000 2.655 14 S HA 0.555 5.024 4.470 -0.001 0.000 0.263 14 S C 0.457 175.078 174.600 0.034 0.000 1.091 14 S CA -0.384 57.836 58.200 0.034 0.000 0.865 14 S CB 0.692 63.910 63.200 0.030 0.000 1.146 14 S HN 1.521 nan 8.310 nan 0.000 0.482 15 G N 1.035 109.855 108.800 0.033 0.000 2.582 15 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.288 15 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.288 15 G C 0.717 175.641 174.900 0.040 0.000 1.247 15 G CA 0.444 45.565 45.100 0.035 0.000 0.972 15 G HN 1.431 nan 8.290 nan 0.000 0.557 16 I N 1.632 122.228 120.570 0.043 0.000 2.226 16 I HA -0.077 4.092 4.170 -0.001 0.000 0.245 16 I C 3.136 179.277 176.117 0.039 0.000 1.100 16 I CA 1.829 63.155 61.300 0.044 0.000 1.374 16 I CB -0.850 37.178 38.000 0.047 0.000 1.057 16 I HN 0.677 nan 8.210 nan 0.000 0.413 17 G N 1.270 110.090 108.800 0.034 0.000 2.476 17 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 17 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 17 G C 1.633 176.562 174.900 0.048 0.000 1.164 17 G CA 0.870 45.990 45.100 0.034 0.000 0.768 17 G HN 0.240 nan 8.290 nan 0.000 0.560 18 L N 1.449 122.703 121.223 0.051 0.000 1.989 18 L HA 0.063 4.402 4.340 -0.001 0.000 0.211 18 L C 3.149 180.060 176.870 0.068 0.000 1.071 18 L CA 2.411 57.289 54.840 0.064 0.000 0.749 18 L CB -0.900 41.194 42.059 0.058 0.000 0.890 18 L HN 0.256 nan 8.230 nan 0.000 0.431 19 A N -1.327 121.528 122.820 0.059 0.000 1.978 19 A HA -0.275 4.044 4.320 -0.001 0.000 0.220 19 A C 2.281 179.893 177.584 0.046 0.000 1.170 19 A CA 2.170 54.242 52.037 0.058 0.000 0.636 19 A CB -0.656 18.375 19.000 0.052 0.000 0.810 19 A HN 0.551 nan 8.150 nan 0.000 0.448 20 M N -0.052 119.573 119.600 0.042 0.000 2.067 20 M HA -0.030 4.449 4.480 -0.001 0.000 0.260 20 M C 2.237 178.554 176.300 0.029 0.000 1.069 20 M CA 1.838 57.157 55.300 0.032 0.000 1.117 20 M CB -0.546 32.074 32.600 0.032 0.000 1.334 20 M HN 0.373 nan 8.290 nan 0.000 0.407 21 A N -1.685 121.164 122.820 0.049 0.000 2.070 21 A HA -0.138 4.182 4.320 -0.001 0.000 0.220 21 A C 2.148 179.762 177.584 0.050 0.000 1.159 21 A CA 2.136 54.209 52.037 0.060 0.000 0.656 21 A CB -1.198 17.858 19.000 0.094 0.000 0.800 21 A HN 0.575 nan 8.150 nan 0.000 0.453 22 T N -0.364 114.223 114.554 0.056 0.000 2.896 22 T HA -0.051 4.298 4.350 -0.001 0.000 0.263 22 T C 1.784 176.377 174.700 -0.179 0.000 1.050 22 T CA 1.329 63.465 62.100 0.059 0.000 1.140 22 T CB -0.114 68.851 68.868 0.161 0.000 0.877 22 T HN 0.450 nan 8.240 nan 0.000 0.457 23 E N 1.232 121.368 120.200 -0.106 0.000 2.107 23 E HA 0.101 4.451 4.350 -0.001 0.000 0.191 23 E C 2.266 178.770 176.600 -0.160 0.000 0.982 23 E CA 0.485 56.798 56.400 -0.144 0.000 0.809 23 E CB -0.437 29.233 29.700 -0.049 0.000 0.756 23 E HN 0.434 nan 8.360 nan 0.000 0.459 24 L N 0.483 121.650 121.223 -0.093 0.000 2.083 24 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 24 L C 2.417 179.223 176.870 -0.107 0.000 1.083 24 L CA 1.148 55.951 54.840 -0.063 0.000 0.752 24 L CB -0.429 41.624 42.059 -0.009 0.000 0.899 24 L HN 0.066 nan 8.230 nan 0.000 0.433 25 A N 0.126 122.850 122.820 -0.160 0.000 1.854 25 A HA -0.238 4.081 4.320 -0.001 0.000 0.214 25 A C 2.345 179.676 177.584 -0.422 0.000 1.192 25 A CA 1.719 53.654 52.037 -0.170 0.000 0.611 25 A CB -0.502 18.489 19.000 -0.015 0.000 0.832 25 A HN 0.297 nan 8.150 nan 0.000 0.442 26 K N -0.083 119.691 120.400 -1.043 0.000 2.228 26 K HA -0.172 4.147 4.320 -0.001 0.000 0.205 26 K C 1.815 178.207 176.600 -0.347 0.000 1.045 26 K CA 1.376 57.012 56.287 -1.085 0.000 0.931 26 K CB -0.300 31.584 32.500 -1.028 0.000 0.727 26 K HN 0.390 nan 8.250 nan 0.000 0.458 27 A N -0.144 122.530 122.820 -0.242 0.000 2.119 27 A HA 0.121 4.440 4.320 -0.001 0.000 0.217 27 A C 1.503 179.050 177.584 -0.062 0.000 1.153 27 A CA 1.186 53.160 52.037 -0.105 0.000 0.692 27 A CB -0.306 18.653 19.000 -0.068 0.000 0.799 27 A HN 0.605 nan 8.150 nan 0.000 0.458 28 G N -2.712 106.048 108.800 -0.067 0.000 2.168 28 G HA2 0.187 4.147 3.960 -0.001 0.000 0.197 28 G HA3 0.187 4.147 3.960 -0.001 0.000 0.197 28 G C 0.288 175.189 174.900 0.002 0.000 0.997 28 G CA 0.118 45.211 45.100 -0.011 0.000 0.658 28 G HN 1.479 nan 8.290 nan 0.000 0.513 29 A N 0.399 123.216 122.820 -0.006 0.000 2.327 29 A HA 0.601 4.920 4.320 -0.001 0.000 0.283 29 A C 0.106 177.717 177.584 0.046 0.000 1.127 29 A CA -0.237 51.809 52.037 0.014 0.000 0.810 29 A CB 0.492 19.501 19.000 0.014 0.000 1.066 29 A HN 0.229 nan 8.150 nan 0.000 0.492 30 D N 0.943 121.379 120.400 0.060 0.000 2.350 30 D HA 0.385 5.025 4.640 -0.001 0.000 0.249 30 D C 0.209 176.568 176.300 0.098 0.000 1.119 30 D CA 0.409 54.475 54.000 0.110 0.000 0.886 30 D CB 1.530 42.407 40.800 0.127 0.000 1.195 30 D HN 0.475 nan 8.370 nan 0.000 0.437 31 V N -0.800 119.203 119.914 0.148 0.000 3.102 31 V HA 0.723 4.842 4.120 -0.001 0.000 0.312 31 V C -0.560 175.638 176.094 0.173 0.000 1.135 31 V CA -0.825 61.549 62.300 0.123 0.000 1.022 31 V CB 2.174 34.066 31.823 0.116 0.000 1.056 31 V HN 0.211 nan 8.190 nan 0.000 0.436 32 V N 3.804 123.789 119.914 0.119 0.000 2.483 32 V HA 0.544 4.663 4.120 -0.001 0.000 0.297 32 V C -0.027 176.189 176.094 0.203 0.000 1.027 32 V CA -0.346 62.042 62.300 0.147 0.000 0.855 32 V CB 1.434 33.253 31.823 -0.007 0.000 0.995 32 V HN 0.968 nan 8.190 nan 0.000 0.424 33 I N 2.291 123.022 120.570 0.268 0.000 2.793 33 I HA 0.745 4.914 4.170 -0.001 0.000 0.313 33 I C -0.361 175.947 176.117 0.319 0.000 0.998 33 I CA -0.415 61.055 61.300 0.284 0.000 1.140 33 I CB 1.941 40.111 38.000 0.283 0.000 1.327 33 I HN 0.648 nan 8.210 nan 0.000 0.491 34 N N 1.644 120.483 118.700 0.232 0.000 2.484 34 N HA 0.700 5.439 4.740 -0.001 0.000 0.269 34 N C -0.854 174.699 175.510 0.071 0.000 1.237 34 N CA 0.320 53.414 53.050 0.073 0.000 0.838 34 N CB 2.500 40.831 38.487 -0.261 0.000 1.593 34 N HN 1.231 nan 8.380 nan 0.000 0.485 35 G N 0.643 109.491 108.800 0.079 0.000 2.362 35 G HA2 0.164 4.123 3.960 -0.001 0.000 0.288 35 G HA3 0.164 4.123 3.960 -0.001 0.000 0.288 35 G C -1.702 173.350 174.900 0.253 0.000 1.305 35 G CA -0.900 44.181 45.100 -0.033 0.000 0.910 35 G HN 0.394 nan 8.290 nan 0.000 0.518 36 F N 0.406 120.405 119.950 0.082 0.000 2.461 36 F HA 0.753 5.279 4.527 -0.002 0.000 0.332 36 F C 1.145 176.969 175.800 0.040 0.000 1.073 36 F CA 0.116 58.157 58.000 0.067 0.000 1.017 36 F CB 2.010 41.033 39.000 0.039 0.000 1.301 36 F HN 1.434 nan 8.300 nan 0.000 0.492 37 G N 0.721 109.661 108.800 0.233 0.000 2.334 37 G HA2 0.034 3.993 3.960 -0.001 0.000 0.315 37 G HA3 0.034 3.993 3.960 -0.001 0.000 0.315 37 G C -2.067 172.858 174.900 0.040 0.000 1.284 37 G CA -1.119 44.042 45.100 0.102 0.000 0.985 37 G HN 0.451 nan 8.290 nan 0.000 0.504 38 Q N 1.352 121.157 119.800 0.008 0.000 2.307 38 Q HA 0.453 4.792 4.340 -0.001 0.000 0.259 38 Q C -0.846 175.129 176.000 -0.042 0.000 0.998 38 Q CA -1.708 54.088 55.803 -0.011 0.000 0.923 38 Q CB 1.423 30.154 28.738 -0.011 0.000 1.196 38 Q HN 0.284 nan 8.270 nan 0.000 0.416 39 P HA -0.238 nan 4.420 nan 0.000 0.223 39 P C -0.261 176.994 177.300 -0.075 0.000 1.140 39 P CA 1.380 64.441 63.100 -0.066 0.000 0.783 39 P CB 0.519 32.211 31.700 -0.013 0.000 0.759 40 E N -0.026 120.142 120.200 -0.052 0.000 2.030 40 E HA -0.094 4.255 4.350 -0.001 0.000 0.189 40 E C 1.893 178.460 176.600 -0.056 0.000 0.974 40 E CA 0.676 57.050 56.400 -0.044 0.000 0.807 40 E CB -0.403 29.280 29.700 -0.028 0.000 0.771 40 E HN 0.251 nan 8.360 nan 0.000 0.451 41 D N 1.132 121.501 120.400 -0.052 0.000 2.149 41 D HA -0.152 4.487 4.640 -0.001 0.000 0.198 41 D C 2.113 178.365 176.300 -0.081 0.000 0.990 41 D CA 0.972 54.943 54.000 -0.049 0.000 0.839 41 D CB -0.059 40.722 40.800 -0.031 0.000 0.948 41 D HN 0.177 nan 8.370 nan 0.000 0.460 42 I N 1.171 121.656 120.570 -0.141 0.000 2.072 42 I HA -0.204 3.965 4.170 -0.001 0.000 0.235 42 I C 2.480 178.462 176.117 -0.226 0.000 1.058 42 I CA 0.929 62.070 61.300 -0.266 0.000 1.320 42 I CB -0.292 37.382 38.000 -0.544 0.000 1.047 42 I HN -0.127 nan 8.210 nan 0.000 0.397 43 E N 0.971 121.051 120.200 -0.199 0.000 2.331 43 E HA -0.241 4.108 4.350 -0.001 0.000 0.199 43 E C 2.073 178.637 176.600 -0.060 0.000 1.008 43 E CA 0.939 57.276 56.400 -0.105 0.000 0.843 43 E CB -0.144 29.517 29.700 -0.066 0.000 0.761 43 E HN 0.354 nan 8.360 nan 0.000 0.507 44 R N 0.393 120.856 120.500 -0.061 0.000 2.055 44 R HA -0.112 4.227 4.340 -0.001 0.000 0.226 44 R C 1.974 178.258 176.300 -0.027 0.000 1.135 44 R CA 1.392 57.468 56.100 -0.038 0.000 0.959 44 R CB 0.011 30.290 30.300 -0.035 0.000 0.854 44 R HN -0.094 nan 8.270 nan 0.000 0.431 45 E N 0.323 120.509 120.200 -0.023 0.000 2.106 45 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 45 E C 1.950 178.565 176.600 0.025 0.000 0.984 45 E CA 1.011 57.413 56.400 0.005 0.000 0.806 45 E CB -0.103 29.606 29.700 0.015 0.000 0.750 45 E HN 0.197 nan 8.360 nan 0.000 0.458 46 R N 0.291 120.801 120.500 0.017 0.000 2.091 46 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 46 R C 2.246 178.566 176.300 0.032 0.000 1.136 46 R CA 1.849 57.980 56.100 0.051 0.000 0.959 46 R CB -0.296 30.036 30.300 0.053 0.000 0.856 46 R HN 0.327 nan 8.270 nan 0.000 0.437 47 S N -0.654 115.047 115.700 0.003 0.000 2.355 47 S HA -0.099 4.371 4.470 -0.001 0.000 0.222 47 S C 1.933 176.520 174.600 -0.022 0.000 1.031 47 S CA 1.668 59.860 58.200 -0.013 0.000 0.993 47 S CB -0.654 62.532 63.200 -0.023 0.000 0.859 47 S HN 0.326 nan 8.310 nan 0.000 0.453 48 T N 2.794 117.332 114.554 -0.027 0.000 2.881 48 T HA 0.117 4.466 4.350 -0.001 0.000 0.270 48 T C 1.630 176.285 174.700 -0.076 0.000 1.068 48 T CA 1.175 63.237 62.100 -0.063 0.000 1.131 48 T CB -0.511 68.326 68.868 -0.053 0.000 0.871 48 T HN 0.293 nan 8.240 nan 0.000 0.479 49 L N 0.329 121.568 121.223 0.025 0.000 2.141 49 L HA -0.052 4.287 4.340 -0.001 0.000 0.209 49 L C 2.612 179.557 176.870 0.124 0.000 1.094 49 L CA 1.267 56.191 54.840 0.140 0.000 0.763 49 L CB -0.321 41.845 42.059 0.177 0.000 0.908 49 L HN 0.363 nan 8.230 nan 0.000 0.437 50 E N -0.608 119.618 120.200 0.043 0.000 2.075 50 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 50 E C 2.191 178.781 176.600 -0.018 0.000 0.969 50 E CA 1.142 57.561 56.400 0.031 0.000 0.815 50 E CB -0.021 29.681 29.700 0.002 0.000 0.776 50 E HN 0.415 nan 8.360 nan 0.000 0.457 51 S N 1.015 116.681 115.700 -0.057 0.000 2.500 51 S HA -0.095 4.374 4.470 -0.001 0.000 0.239 51 S C 1.782 176.291 174.600 -0.150 0.000 0.989 51 S CA 1.042 59.192 58.200 -0.083 0.000 0.951 51 S CB 0.012 63.167 63.200 -0.076 0.000 0.759 51 S HN 0.043 nan 8.310 nan 0.000 0.523 52 K N -0.758 119.475 120.400 -0.278 0.000 2.399 52 K HA 0.326 4.645 4.320 -0.001 0.000 0.196 52 K C -0.138 176.091 176.600 -0.618 0.000 1.103 52 K CA 0.143 56.114 56.287 -0.528 0.000 0.986 52 K CB 0.373 32.376 32.500 -0.829 0.000 0.952 52 K HN 0.397 nan 8.250 nan 0.000 0.541 53 F N -0.693 119.267 119.950 0.016 0.000 2.798 53 F HA 0.336 4.862 4.527 -0.002 0.000 0.328 53 F C 1.050 176.861 175.800 0.018 0.000 1.098 53 F CA -0.077 57.935 58.000 0.019 0.000 1.172 53 F CB 1.114 40.130 39.000 0.026 0.000 1.072 53 F HN 0.095 nan 8.300 nan 0.000 0.555 54 G N 1.223 110.097 108.800 0.124 0.000 2.186 54 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.266 54 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.266 54 G C 0.400 175.355 174.900 0.092 0.000 0.982 54 G CA 0.565 45.715 45.100 0.083 0.000 0.670 54 G HN 0.449 nan 8.290 nan 0.000 0.533 55 V N -3.902 116.091 119.914 0.132 0.000 3.369 55 V HA 0.802 4.921 4.120 -0.001 0.000 0.309 55 V C 0.499 176.653 176.094 0.100 0.000 1.069 55 V CA -1.539 60.831 62.300 0.118 0.000 1.042 55 V CB 1.300 33.207 31.823 0.139 0.000 1.192 55 V HN 0.080 nan 8.190 nan 0.000 0.447 56 K N 1.363 121.837 120.400 0.122 0.000 2.211 56 K HA 0.734 5.053 4.320 -0.001 0.000 0.275 56 K C -0.457 176.260 176.600 0.196 0.000 1.024 56 K CA -0.018 56.330 56.287 0.102 0.000 0.887 56 K CB 1.435 34.048 32.500 0.190 0.000 1.084 56 K HN 1.043 nan 8.250 nan 0.000 0.463 57 A N 4.402 127.270 122.820 0.079 0.000 2.310 57 A HA 0.563 4.882 4.320 -0.001 0.000 0.304 57 A C -1.368 176.311 177.584 0.159 0.000 1.231 57 A CA -0.708 51.449 52.037 0.200 0.000 0.799 57 A CB 0.336 19.424 19.000 0.147 0.000 1.162 57 A HN 0.525 nan 8.150 nan 0.000 0.486 58 Y N 0.484 120.843 120.300 0.098 0.000 2.457 58 Y HA 0.589 5.138 4.550 -0.002 0.000 0.333 58 Y C -0.258 175.750 175.900 0.179 0.000 1.119 58 Y CA -1.288 56.878 58.100 0.109 0.000 1.143 58 Y CB 1.007 39.499 38.460 0.054 0.000 1.230 58 Y HN 0.649 nan 8.280 nan 0.000 0.469 59 Y N 2.266 122.703 120.300 0.228 0.000 2.429 59 Y HA 0.765 5.314 4.550 -0.001 0.000 0.342 59 Y C -1.813 174.210 175.900 0.206 0.000 1.004 59 Y CA -1.855 56.358 58.100 0.189 0.000 1.075 59 Y CB 1.151 39.690 38.460 0.131 0.000 1.214 59 Y HN 0.555 nan 8.280 nan 0.000 0.455 60 L N 5.824 126.598 121.223 -0.749 0.000 2.476 60 L HA 0.330 4.669 4.340 -0.001 0.000 0.269 60 L C -1.109 175.409 176.870 -0.587 0.000 0.965 60 L CA -0.861 53.714 54.840 -0.441 0.000 0.845 60 L CB 2.087 44.254 42.059 0.180 0.000 1.259 60 L HN 0.687 nan 8.230 nan 0.000 0.403 61 N N 2.356 120.786 118.700 -0.449 0.000 2.524 61 N HA 0.778 5.517 4.740 -0.001 0.000 0.283 61 N C -0.858 174.622 175.510 -0.050 0.000 1.142 61 N CA 0.032 52.995 53.050 -0.146 0.000 0.984 61 N CB 1.484 40.010 38.487 0.065 0.000 1.155 61 N HN 0.777 nan 8.380 nan 0.000 0.467 62 A N 2.055 124.855 122.820 -0.034 0.000 2.540 62 A HA 0.146 4.465 4.320 -0.001 0.000 0.315 62 A C -1.709 175.853 177.584 -0.036 0.000 1.037 62 A CA -0.814 51.189 52.037 -0.056 0.000 0.940 62 A CB 0.287 19.173 19.000 -0.189 0.000 1.262 62 A HN 0.654 nan 8.150 nan 0.000 0.377 63 D N 3.226 123.683 120.400 0.095 0.000 2.416 63 D HA 0.278 4.917 4.640 -0.001 0.000 0.240 63 D C 1.289 177.593 176.300 0.007 0.000 1.250 63 D CA -0.181 53.905 54.000 0.144 0.000 0.967 63 D CB 0.118 41.054 40.800 0.226 0.000 1.059 63 D HN 0.494 nan 8.370 nan 0.000 0.512 64 L N 2.252 123.416 121.223 -0.098 0.000 2.450 64 L HA -0.231 4.108 4.340 -0.001 0.000 0.225 64 L C 2.296 179.165 176.870 -0.002 0.000 1.145 64 L CA 1.059 55.849 54.840 -0.083 0.000 0.801 64 L CB -0.594 41.381 42.059 -0.141 0.000 0.924 64 L HN 0.357 nan 8.230 nan 0.000 0.447 65 S N -1.897 113.814 115.700 0.019 0.000 2.453 65 S HA -0.137 4.332 4.470 -0.001 0.000 0.231 65 S C 0.926 175.563 174.600 0.061 0.000 1.005 65 S CA 0.261 58.490 58.200 0.049 0.000 0.949 65 S CB -0.289 62.948 63.200 0.061 0.000 0.774 65 S HN 0.448 nan 8.310 nan 0.000 0.510 66 D N 1.321 121.747 120.400 0.043 0.000 2.339 66 D HA 0.476 5.115 4.640 -0.001 0.000 0.241 66 D C 1.275 177.561 176.300 -0.023 0.000 1.183 66 D CA 0.355 54.368 54.000 0.021 0.000 0.859 66 D CB 1.511 42.323 40.800 0.019 0.000 1.067 66 D HN 0.180 nan 8.370 nan 0.000 0.484 67 A N 4.394 127.170 122.820 -0.073 0.000 1.884 67 A HA -0.303 4.016 4.320 -0.001 0.000 0.219 67 A C 1.954 179.318 177.584 -0.367 0.000 1.197 67 A CA 1.925 53.736 52.037 -0.377 0.000 0.637 67 A CB -0.576 18.149 19.000 -0.458 0.000 0.827 67 A HN 0.620 nan 8.150 nan 0.000 0.450 68 Q N -0.644 119.039 119.800 -0.194 0.000 2.167 68 Q HA 0.063 4.402 4.340 -0.001 0.000 0.202 68 Q C 2.045 178.012 176.000 -0.055 0.000 0.970 68 Q CA 1.830 57.562 55.803 -0.117 0.000 0.855 68 Q CB -0.612 28.087 28.738 -0.065 0.000 0.911 68 Q HN 0.595 nan 8.270 nan 0.000 0.438 69 A N -0.356 122.445 122.820 -0.030 0.000 1.858 69 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 69 A C 2.312 179.927 177.584 0.051 0.000 1.190 69 A CA 2.443 54.489 52.037 0.015 0.000 0.617 69 A CB -1.473 17.536 19.000 0.016 0.000 0.827 69 A HN 0.625 nan 8.150 nan 0.000 0.443 70 T N -1.967 112.605 114.554 0.029 0.000 2.759 70 T HA -0.186 4.163 4.350 -0.001 0.000 0.269 70 T C 1.943 176.719 174.700 0.127 0.000 1.042 70 T CA 1.493 63.647 62.100 0.090 0.000 1.140 70 T CB -0.405 68.509 68.868 0.076 0.000 0.864 70 T HN 0.511 nan 8.240 nan 0.000 0.455 71 R N 1.024 121.542 120.500 0.030 0.000 2.075 71 R HA -0.037 4.303 4.340 -0.001 0.000 0.232 71 R C 2.367 178.675 176.300 0.015 0.000 1.126 71 R CA 1.678 57.782 56.100 0.006 0.000 0.963 71 R CB -0.272 29.996 30.300 -0.054 0.000 0.858 71 R HN 0.503 nan 8.270 nan 0.000 0.435 72 D N 0.155 120.572 120.400 0.028 0.000 2.123 72 D HA -0.157 4.482 4.640 -0.001 0.000 0.200 72 D C 1.583 177.902 176.300 0.031 0.000 0.976 72 D CA 0.817 54.829 54.000 0.018 0.000 0.831 72 D CB -0.282 40.533 40.800 0.025 0.000 0.974 72 D HN 0.048 nan 8.370 nan 0.000 0.469 73 F N 2.882 122.804 119.950 -0.046 0.000 2.015 73 F HA -0.295 4.231 4.527 -0.001 0.000 0.297 73 F C 2.148 177.914 175.800 -0.056 0.000 1.141 73 F CA 1.800 59.769 58.000 -0.051 0.000 1.192 73 F CB -0.718 38.254 39.000 -0.048 0.000 0.957 73 F HN -0.044 nan 8.300 nan 0.000 0.491 74 I N 0.639 121.082 120.570 -0.211 0.000 2.530 74 I HA -0.083 4.086 4.170 -0.001 0.000 0.257 74 I C 2.058 178.011 176.117 -0.273 0.000 1.179 74 I CA 1.224 62.329 61.300 -0.324 0.000 1.440 74 I CB -2.031 35.919 38.000 -0.083 0.000 1.087 74 I HN 0.191 nan 8.210 nan 0.000 0.440 75 A N 1.425 124.133 122.820 -0.186 0.000 1.832 75 A HA -0.122 4.197 4.320 -0.001 0.000 0.214 75 A C 2.352 179.829 177.584 -0.179 0.000 1.204 75 A CA 1.751 53.703 52.037 -0.142 0.000 0.606 75 A CB -0.687 18.263 19.000 -0.084 0.000 0.849 75 A HN 0.466 nan 8.150 nan 0.000 0.445 76 K N -0.133 120.153 120.400 -0.191 0.000 2.103 76 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 76 K C 2.277 178.714 176.600 -0.272 0.000 1.048 76 K CA 1.062 57.240 56.287 -0.182 0.000 0.930 76 K CB -0.354 32.066 32.500 -0.133 0.000 0.716 76 K HN 0.450 nan 8.250 nan 0.000 0.444 77 A N 1.732 124.281 122.820 -0.452 0.000 1.865 77 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 77 A C 2.424 179.795 177.584 -0.355 0.000 1.191 77 A CA 2.128 53.859 52.037 -0.509 0.000 0.623 77 A CB -0.903 17.626 19.000 -0.785 0.000 0.826 77 A HN 0.351 nan 8.150 nan 0.000 0.444 78 A N -0.450 122.202 122.820 -0.281 0.000 1.908 78 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 78 A C 2.070 179.544 177.584 -0.183 0.000 1.181 78 A CA 1.957 53.875 52.037 -0.200 0.000 0.627 78 A CB -0.601 18.311 19.000 -0.146 0.000 0.818 78 A HN 0.737 nan 8.150 nan 0.000 0.445 79 E N -0.009 120.089 120.200 -0.170 0.000 2.051 79 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 79 E C 2.136 178.644 176.600 -0.153 0.000 0.991 79 E CA 1.169 57.492 56.400 -0.128 0.000 0.799 79 E CB -0.307 29.334 29.700 -0.099 0.000 0.748 79 E HN 0.512 nan 8.360 nan 0.000 0.449 80 A N 1.317 123.999 122.820 -0.231 0.000 1.845 80 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 80 A C 2.240 179.448 177.584 -0.628 0.000 1.195 80 A CA 1.482 53.312 52.037 -0.346 0.000 0.616 80 A CB -0.829 17.921 19.000 -0.417 0.000 0.832 80 A HN 0.342 nan 8.150 nan 0.000 0.443 81 L N -0.883 119.951 121.223 -0.648 0.000 2.465 81 L HA 0.095 4.434 4.340 -0.001 0.000 0.224 81 L C 1.674 178.415 176.870 -0.215 0.000 1.145 81 L CA 0.541 55.082 54.840 -0.499 0.000 0.834 81 L CB -0.565 41.292 42.059 -0.337 0.000 0.944 81 L HN 0.655 nan 8.230 nan 0.000 0.451 82 G N -0.016 108.680 108.800 -0.174 0.000 2.176 82 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.252 82 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.252 82 G C 0.389 175.242 174.900 -0.078 0.000 1.024 82 G CA 0.099 45.144 45.100 -0.090 0.000 0.755 82 G HN 0.809 nan 8.290 nan 0.000 0.507 83 G N -1.738 107.002 108.800 -0.099 0.000 2.337 83 G HA2 0.544 4.503 3.960 -0.001 0.000 0.298 83 G HA3 0.544 4.503 3.960 -0.001 0.000 0.298 83 G C -1.530 173.324 174.900 -0.077 0.000 1.335 83 G CA -0.305 44.753 45.100 -0.070 0.000 0.875 83 G HN 1.190 nan 8.290 nan 0.000 0.579 84 L N 1.057 122.257 121.223 -0.038 0.000 2.617 84 L HA 0.388 4.727 4.340 -0.001 0.000 0.259 84 L C -0.401 176.492 176.870 0.039 0.000 0.995 84 L CA -0.669 54.155 54.840 -0.027 0.000 0.899 84 L CB 1.520 43.545 42.059 -0.057 0.000 1.181 84 L HN 0.711 nan 8.230 nan 0.000 0.437 85 D N 3.841 124.294 120.400 0.088 0.000 2.388 85 D HA 0.308 4.947 4.640 -0.001 0.000 0.208 85 D C 0.255 176.684 176.300 0.215 0.000 1.035 85 D CA 0.712 54.858 54.000 0.243 0.000 0.875 85 D CB 1.630 42.605 40.800 0.291 0.000 0.984 85 D HN 0.280 nan 8.370 nan 0.000 0.508 86 I N 1.630 122.261 120.570 0.102 0.000 2.548 86 I HA 0.186 4.355 4.170 -0.001 0.000 0.287 86 I C -1.419 174.705 176.117 0.011 0.000 1.103 86 I CA -0.914 60.413 61.300 0.045 0.000 1.049 86 I CB 2.821 40.864 38.000 0.072 0.000 1.232 86 I HN -0.215 nan 8.210 nan 0.000 0.429 87 L N 8.292 129.506 121.223 -0.015 0.000 2.322 87 L HA 0.654 4.993 4.340 -0.001 0.000 0.281 87 L C -0.963 175.903 176.870 -0.006 0.000 1.014 87 L CA -0.337 54.500 54.840 -0.005 0.000 0.815 87 L CB 1.762 43.812 42.059 -0.016 0.000 1.247 87 L HN 0.353 nan 8.230 nan 0.000 0.421 88 V N 4.804 124.727 119.914 0.015 0.000 2.276 88 V HA 0.343 4.462 4.120 -0.001 0.000 0.268 88 V C -0.345 175.756 176.094 0.012 0.000 1.032 88 V CA -0.627 61.678 62.300 0.008 0.000 0.810 88 V CB 0.602 32.435 31.823 0.016 0.000 1.060 88 V HN 0.808 nan 8.190 nan 0.000 0.446 89 N N 3.207 121.906 118.700 -0.003 0.000 2.400 89 N HA 0.096 4.836 4.740 -0.001 0.000 0.267 89 N C 0.927 176.424 175.510 -0.022 0.000 1.208 89 N CA -0.092 52.952 53.050 -0.009 0.000 0.951 89 N CB 0.344 38.821 38.487 -0.017 0.000 1.227 89 N HN 0.663 nan 8.380 nan 0.000 0.488 90 N N 2.031 120.719 118.700 -0.020 0.000 2.460 90 N HA 0.119 4.858 4.740 -0.001 0.000 0.193 90 N C -0.062 175.430 175.510 -0.030 0.000 1.080 90 N CA -0.159 52.879 53.050 -0.020 0.000 0.869 90 N CB 0.279 38.764 38.487 -0.004 0.000 1.201 90 N HN 0.466 nan 8.380 nan 0.000 0.457 91 A N -0.034 122.753 122.820 -0.054 0.000 2.608 91 A HA 0.440 4.759 4.320 -0.001 0.000 0.239 91 A C 0.618 178.170 177.584 -0.054 0.000 1.018 91 A CA 0.982 52.970 52.037 -0.081 0.000 0.766 91 A CB -0.873 18.045 19.000 -0.136 0.000 0.928 91 A HN 0.535 nan 8.150 nan 0.000 0.512 92 G N 0.838 109.621 108.800 -0.028 0.000 2.579 92 G HA2 0.601 4.560 3.960 -0.001 0.000 0.292 92 G HA3 0.601 4.560 3.960 -0.001 0.000 0.292 92 G C -0.895 174.051 174.900 0.078 0.000 1.484 92 G CA -0.118 44.995 45.100 0.022 0.000 0.813 92 G HN 1.667 nan 8.290 nan 0.000 0.515 93 I N -2.519 118.130 120.570 0.132 0.000 2.894 93 I HA 0.750 4.920 4.170 -0.001 0.000 0.302 93 I C -1.083 175.196 176.117 0.269 0.000 1.188 93 I CA -1.158 60.240 61.300 0.163 0.000 1.014 93 I CB 2.481 40.550 38.000 0.115 0.000 1.242 93 I HN 0.376 nan 8.210 nan 0.000 0.430 94 Q N 2.115 122.048 119.800 0.223 0.000 2.306 94 Q HA 0.539 4.878 4.340 -0.001 0.000 0.269 94 Q C -1.557 174.612 176.000 0.282 0.000 1.053 94 Q CA -0.689 55.244 55.803 0.217 0.000 0.879 94 Q CB 2.192 30.954 28.738 0.040 0.000 1.344 94 Q HN 0.856 nan 8.270 nan 0.000 0.464 95 H N -0.650 118.516 119.070 0.159 0.000 3.343 95 H HA 0.211 4.766 4.556 -0.001 0.000 0.330 95 H C -1.488 173.922 175.328 0.137 0.000 1.405 95 H CA -0.100 56.004 56.048 0.093 0.000 1.622 95 H CB 0.308 30.078 29.762 0.013 0.000 2.184 95 H HN 0.383 nan 8.280 nan 0.000 0.433 96 T N 3.618 118.020 114.554 -0.254 0.000 2.834 96 T HA 0.688 5.037 4.350 -0.001 0.000 0.298 96 T C -0.296 174.206 174.700 -0.330 0.000 0.966 96 T CA 0.691 62.695 62.100 -0.160 0.000 1.141 96 T CB 0.395 69.223 68.868 -0.068 0.000 0.905 96 T HN 0.805 nan 8.240 nan 0.000 0.535 97 A N 5.307 128.100 122.820 -0.045 0.000 2.596 97 A HA 0.554 4.874 4.320 -0.001 0.000 0.305 97 A C -3.144 174.579 177.584 0.230 0.000 1.032 97 A CA -1.472 50.563 52.037 -0.003 0.000 0.776 97 A CB 0.969 19.820 19.000 -0.248 0.000 1.253 97 A HN 0.498 nan 8.150 nan 0.000 0.402 98 P HA 0.290 nan 4.420 nan 0.000 0.276 98 P C 1.264 178.672 177.300 0.179 0.000 1.243 98 P CA 0.102 63.284 63.100 0.138 0.000 0.768 98 P CB 0.464 32.212 31.700 0.079 0.000 0.856 99 I N 2.565 123.230 120.570 0.159 0.000 2.317 99 I HA -0.399 3.770 4.170 -0.001 0.000 0.244 99 I C 2.305 178.497 176.117 0.124 0.000 0.986 99 I CA 2.205 63.581 61.300 0.127 0.000 1.286 99 I CB -0.777 37.249 38.000 0.043 0.000 0.983 99 I HN 0.476 nan 8.210 nan 0.000 0.422 100 E N 1.291 121.543 120.200 0.087 0.000 2.268 100 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 100 E C 1.194 177.845 176.600 0.084 0.000 0.995 100 E CA 1.484 57.922 56.400 0.065 0.000 0.836 100 E CB -0.325 29.400 29.700 0.041 0.000 0.763 100 E HN 0.712 nan 8.360 nan 0.000 0.491 101 E N -0.232 120.039 120.200 0.118 0.000 2.562 101 E HA 0.147 4.496 4.350 -0.001 0.000 0.214 101 E C -0.363 176.326 176.600 0.149 0.000 0.979 101 E CA -0.553 55.909 56.400 0.104 0.000 1.002 101 E CB 0.082 29.821 29.700 0.064 0.000 1.048 101 E HN 0.061 nan 8.360 nan 0.000 0.488 102 F N 3.687 123.694 119.950 0.094 0.000 2.557 102 F HA 0.091 4.617 4.527 -0.002 0.000 0.384 102 F C -2.013 173.892 175.800 0.174 0.000 1.057 102 F CA -2.162 55.939 58.000 0.169 0.000 1.169 102 F CB 0.496 39.614 39.000 0.198 0.000 1.070 102 F HN -0.173 nan 8.300 nan 0.000 0.554 103 P HA -0.093 nan 4.420 nan 0.000 0.263 103 P C 0.746 178.232 177.300 0.309 0.000 1.195 103 P CA 0.120 63.305 63.100 0.141 0.000 0.762 103 P CB 0.830 32.522 31.700 -0.013 0.000 0.799 104 V N 2.461 122.506 119.914 0.218 0.000 2.490 104 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 104 V C 1.450 177.702 176.094 0.262 0.000 1.061 104 V CA 2.201 64.632 62.300 0.219 0.000 1.064 104 V CB -1.015 30.865 31.823 0.095 0.000 0.670 104 V HN 0.565 nan 8.190 nan 0.000 0.461 105 D N -0.273 120.233 120.400 0.176 0.000 2.097 105 D HA -0.222 4.417 4.640 -0.001 0.000 0.197 105 D C 1.878 178.283 176.300 0.175 0.000 0.984 105 D CA 1.235 55.321 54.000 0.143 0.000 0.826 105 D CB -0.421 40.420 40.800 0.069 0.000 0.973 105 D HN 0.363 nan 8.370 nan 0.000 0.460 106 K N 0.324 120.808 120.400 0.141 0.000 2.211 106 K HA -0.141 4.178 4.320 -0.001 0.000 0.204 106 K C 1.864 178.747 176.600 0.472 0.000 1.047 106 K CA 0.566 56.923 56.287 0.117 0.000 0.935 106 K CB -0.532 31.813 32.500 -0.259 0.000 0.728 106 K HN 0.531 nan 8.250 nan 0.000 0.452 107 W N 2.644 124.206 121.300 0.437 0.000 2.408 107 W HA -0.096 4.563 4.660 -0.002 0.000 0.311 107 W C 1.223 177.835 176.519 0.156 0.000 1.190 107 W CA 0.964 58.506 57.345 0.329 0.000 1.321 107 W CB -0.499 29.074 29.460 0.187 0.000 1.143 107 W HN 0.069 nan 8.180 nan 0.000 0.501 108 N N 1.319 120.284 118.700 0.441 0.000 2.223 108 N HA -0.159 4.580 4.740 -0.001 0.000 0.185 108 N C 1.886 177.439 175.510 0.070 0.000 1.016 108 N CA 2.009 55.208 53.050 0.249 0.000 0.863 108 N CB -0.818 37.836 38.487 0.277 0.000 0.983 108 N HN 0.232 nan 8.380 nan 0.000 0.429 109 A N 1.428 124.302 122.820 0.089 0.000 1.898 109 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 109 A C 2.313 179.903 177.584 0.011 0.000 1.181 109 A CA 0.766 52.838 52.037 0.058 0.000 0.620 109 A CB -0.509 18.534 19.000 0.071 0.000 0.819 109 A HN 0.169 nan 8.150 nan 0.000 0.442 110 I N -0.907 119.655 120.570 -0.013 0.000 2.252 110 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 110 I C 2.143 178.146 176.117 -0.189 0.000 1.102 110 I CA 0.984 62.248 61.300 -0.060 0.000 1.385 110 I CB -0.276 37.714 38.000 -0.018 0.000 1.064 110 I HN 0.211 nan 8.210 nan 0.000 0.414 111 I N 1.137 121.510 120.570 -0.328 0.000 2.315 111 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 111 I C 2.643 178.677 176.117 -0.137 0.000 1.117 111 I CA 1.329 62.437 61.300 -0.320 0.000 1.404 111 I CB -0.721 37.029 38.000 -0.416 0.000 1.071 111 I HN 0.097 nan 8.210 nan 0.000 0.419 112 A N -0.606 122.175 122.820 -0.065 0.000 2.015 112 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 112 A C 2.176 179.767 177.584 0.011 0.000 1.163 112 A CA 1.593 53.635 52.037 0.008 0.000 0.646 112 A CB -0.528 18.498 19.000 0.044 0.000 0.806 112 A HN 0.395 nan 8.150 nan 0.000 0.448 113 L N -1.628 119.583 121.223 -0.020 0.000 2.537 113 L HA 0.308 4.647 4.340 -0.001 0.000 0.224 113 L C 1.014 177.852 176.870 -0.053 0.000 1.065 113 L CA 1.204 56.030 54.840 -0.025 0.000 0.860 113 L CB -0.118 41.929 42.059 -0.021 0.000 1.086 113 L HN 0.196 nan 8.230 nan 0.000 0.482 114 N N -1.286 117.361 118.700 -0.087 0.000 2.373 114 N HA 0.085 4.824 4.740 -0.001 0.000 0.181 114 N C 1.070 176.497 175.510 -0.139 0.000 1.082 114 N CA 0.792 53.763 53.050 -0.131 0.000 0.885 114 N CB 0.655 39.023 38.487 -0.198 0.000 0.977 114 N HN 0.291 nan 8.380 nan 0.000 0.462 115 L N -1.406 119.748 121.223 -0.115 0.000 2.775 115 L HA 0.360 4.699 4.340 -0.001 0.000 0.175 115 L C 1.681 178.522 176.870 -0.050 0.000 1.110 115 L CA 0.902 55.681 54.840 -0.101 0.000 0.862 115 L CB -0.734 41.244 42.059 -0.135 0.000 1.381 115 L HN -0.177 nan 8.230 nan 0.000 0.499 116 S N 0.581 116.260 115.700 -0.035 0.000 2.370 116 S HA -0.177 4.292 4.470 -0.001 0.000 0.226 116 S C 2.034 176.674 174.600 0.066 0.000 1.033 116 S CA 1.441 59.645 58.200 0.008 0.000 1.011 116 S CB -0.615 62.628 63.200 0.072 0.000 0.852 116 S HN 0.627 nan 8.310 nan 0.000 0.457 117 A N 1.073 123.938 122.820 0.074 0.000 1.917 117 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 117 A C 2.310 179.922 177.584 0.048 0.000 1.182 117 A CA 1.870 53.957 52.037 0.084 0.000 0.633 117 A CB -1.014 17.997 19.000 0.020 0.000 0.819 117 A HN 0.374 nan 8.150 nan 0.000 0.448 118 V N -1.102 118.821 119.914 0.015 0.000 2.490 118 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 118 V C 2.223 178.327 176.094 0.017 0.000 1.061 118 V CA 2.051 64.352 62.300 0.003 0.000 1.064 118 V CB -1.013 30.800 31.823 -0.018 0.000 0.670 118 V HN 0.650 nan 8.190 nan 0.000 0.461 119 F N 1.004 120.863 119.950 -0.150 0.000 2.060 119 F HA -0.151 4.375 4.527 -0.002 0.000 0.295 119 F C 2.627 178.319 175.800 -0.179 0.000 1.120 119 F CA 1.979 59.851 58.000 -0.214 0.000 1.205 119 F CB -0.700 38.086 39.000 -0.356 0.000 0.986 119 F HN 0.224 nan 8.300 nan 0.000 0.470 120 H N -0.124 118.786 119.070 -0.266 0.000 2.353 120 H HA -0.022 4.534 4.556 -0.002 0.000 0.300 120 H C 2.532 177.730 175.328 -0.216 0.000 1.090 120 H CA 1.215 57.054 56.048 -0.349 0.000 1.327 120 H CB -1.278 28.427 29.762 -0.094 0.000 1.383 120 H HN 0.471 nan 8.280 nan 0.000 0.508 121 G N 0.209 109.013 108.800 0.008 0.000 2.440 121 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 121 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 121 G C 1.772 176.640 174.900 -0.052 0.000 1.154 121 G CA 1.581 46.688 45.100 0.013 0.000 0.767 121 G HN 0.376 nan 8.290 nan 0.000 0.552 122 T N 1.388 115.879 114.554 -0.105 0.000 2.857 122 T HA 0.161 4.510 4.350 -0.001 0.000 0.266 122 T C 2.806 177.408 174.700 -0.162 0.000 1.048 122 T CA 1.183 63.214 62.100 -0.115 0.000 1.139 122 T CB -0.253 68.556 68.868 -0.097 0.000 0.874 122 T HN 0.365 nan 8.240 nan 0.000 0.455 123 A N 1.384 124.033 122.820 -0.285 0.000 1.933 123 A HA 0.184 4.503 4.320 -0.001 0.000 0.218 123 A C 2.543 180.032 177.584 -0.159 0.000 1.175 123 A CA 1.773 53.632 52.037 -0.297 0.000 0.628 123 A CB -0.880 17.793 19.000 -0.545 0.000 0.814 123 A HN 0.505 nan 8.150 nan 0.000 0.444 124 A N -0.520 122.228 122.820 -0.119 0.000 1.903 124 A HA 0.377 4.696 4.320 -0.001 0.000 0.213 124 A C 2.465 180.007 177.584 -0.070 0.000 1.185 124 A CA 1.486 53.477 52.037 -0.077 0.000 0.628 124 A CB -0.919 18.050 19.000 -0.052 0.000 0.830 124 A HN 0.959 nan 8.150 nan 0.000 0.446 125 A N 0.005 122.783 122.820 -0.069 0.000 1.933 125 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 125 A C 2.140 179.688 177.584 -0.060 0.000 1.175 125 A CA 1.351 53.350 52.037 -0.063 0.000 0.628 125 A CB -0.618 18.348 19.000 -0.055 0.000 0.814 125 A HN 0.462 nan 8.150 nan 0.000 0.444 126 L N -0.528 120.654 121.223 -0.068 0.000 1.956 126 L HA -0.189 4.150 4.340 -0.001 0.000 0.216 126 L C -0.204 176.638 176.870 -0.047 0.000 1.073 126 L CA 2.205 57.009 54.840 -0.060 0.000 0.762 126 L CB -1.661 40.359 42.059 -0.064 0.000 0.889 126 L HN 0.212 nan 8.230 nan 0.000 0.433 127 P HA -0.264 nan 4.420 nan 0.000 0.219 127 P C 1.733 179.017 177.300 -0.027 0.000 1.161 127 P CA 1.870 64.950 63.100 -0.034 0.000 0.909 127 P CB -0.067 31.612 31.700 -0.035 0.000 0.793 128 I N -2.248 118.303 120.570 -0.031 0.000 2.118 128 I HA -0.303 3.866 4.170 -0.001 0.000 0.241 128 I C 2.471 178.583 176.117 -0.007 0.000 1.070 128 I CA 1.869 63.155 61.300 -0.024 0.000 1.327 128 I CB -0.652 37.328 38.000 -0.034 0.000 1.034 128 I HN -0.039 nan 8.210 nan 0.000 0.405 129 M N -0.269 119.325 119.600 -0.009 0.000 2.086 129 M HA -0.245 4.234 4.480 -0.001 0.000 0.261 129 M C 2.416 178.720 176.300 0.007 0.000 1.067 129 M CA 1.837 57.141 55.300 0.007 0.000 1.116 129 M CB -0.461 32.122 32.600 -0.028 0.000 1.348 129 M HN 0.200 nan 8.290 nan 0.000 0.407 130 Q N 0.290 120.082 119.800 -0.014 0.000 2.112 130 Q HA -0.241 4.099 4.340 -0.001 0.000 0.206 130 Q C 2.023 178.025 176.000 0.003 0.000 0.987 130 Q CA 1.849 57.645 55.803 -0.012 0.000 0.858 130 Q CB -0.156 28.570 28.738 -0.020 0.000 0.905 130 Q HN 0.374 nan 8.270 nan 0.000 0.420 131 K N 0.210 120.612 120.400 0.003 0.000 2.155 131 K HA -0.160 4.159 4.320 -0.001 0.000 0.203 131 K C 1.808 178.419 176.600 0.018 0.000 1.052 131 K CA 1.145 57.435 56.287 0.006 0.000 0.948 131 K CB 0.178 32.677 32.500 -0.002 0.000 0.728 131 K HN 0.223 nan 8.250 nan 0.000 0.448 132 Q N -1.053 118.767 119.800 0.034 0.000 2.245 132 Q HA 0.041 4.380 4.340 -0.001 0.000 0.201 132 Q C 1.084 177.135 176.000 0.084 0.000 0.955 132 Q CA 0.843 56.680 55.803 0.057 0.000 0.870 132 Q CB 0.404 29.193 28.738 0.086 0.000 0.945 132 Q HN 0.608 nan 8.270 nan 0.000 0.461 133 G N 0.133 108.981 108.800 0.080 0.000 2.179 133 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 133 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 133 G C -0.584 174.413 174.900 0.162 0.000 0.977 133 G CA 0.347 45.499 45.100 0.087 0.000 0.641 133 G HN 0.360 nan 8.290 nan 0.000 0.533 134 W N 0.010 121.291 121.300 -0.033 0.000 3.022 134 W HA 0.599 5.258 4.660 -0.001 0.000 0.335 134 W C 0.085 176.580 176.519 -0.041 0.000 1.133 134 W CA 0.301 57.623 57.345 -0.037 0.000 1.219 134 W CB 1.862 31.300 29.460 -0.036 0.000 1.409 134 W HN 0.834 nan 8.180 nan 0.000 0.507 135 G N 3.709 112.158 108.800 -0.586 0.000 2.579 135 G HA2 0.599 4.558 3.960 -0.001 0.000 0.292 135 G HA3 0.599 4.558 3.960 -0.001 0.000 0.292 135 G C -2.162 172.289 174.900 -0.748 0.000 1.484 135 G CA -1.096 43.714 45.100 -0.484 0.000 0.813 135 G HN 0.279 nan 8.290 nan 0.000 0.515 136 R N 0.635 120.846 120.500 -0.482 0.000 2.515 136 R HA 0.429 4.768 4.340 -0.001 0.000 0.291 136 R C -1.147 175.038 176.300 -0.192 0.000 1.046 136 R CA -0.643 55.231 56.100 -0.377 0.000 0.914 136 R CB 1.869 31.953 30.300 -0.360 0.000 1.191 136 R HN 0.507 nan 8.270 nan 0.000 0.435 137 I N 5.169 125.641 120.570 -0.164 0.000 2.382 137 I HA 0.415 4.584 4.170 -0.001 0.000 0.285 137 I C 0.092 176.154 176.117 -0.092 0.000 1.007 137 I CA -0.592 60.644 61.300 -0.106 0.000 1.142 137 I CB 1.484 39.426 38.000 -0.097 0.000 1.289 137 I HN 0.390 nan 8.210 nan 0.000 0.453 138 I N 6.216 126.746 120.570 -0.067 0.000 2.337 138 I HA 0.264 4.434 4.170 -0.001 0.000 0.285 138 I C -0.154 175.936 176.117 -0.046 0.000 1.041 138 I CA -0.323 60.943 61.300 -0.056 0.000 1.199 138 I CB 0.500 38.475 38.000 -0.041 0.000 1.370 138 I HN 0.541 nan 8.210 nan 0.000 0.470 139 N N 6.597 125.264 118.700 -0.054 0.000 2.444 139 N HA 0.306 5.045 4.740 -0.001 0.000 0.271 139 N C -0.412 175.063 175.510 -0.059 0.000 1.069 139 N CA -0.580 52.436 53.050 -0.056 0.000 0.965 139 N CB 1.376 39.823 38.487 -0.066 0.000 1.092 139 N HN 0.418 nan 8.380 nan 0.000 0.476 140 I N 3.078 123.616 120.570 -0.055 0.000 2.257 140 I HA 0.131 4.301 4.170 -0.001 0.000 0.290 140 I C 1.202 177.271 176.117 -0.081 0.000 1.137 140 I CA 0.030 61.298 61.300 -0.054 0.000 1.255 140 I CB -0.802 37.180 38.000 -0.030 0.000 1.485 140 I HN 0.612 nan 8.210 nan 0.000 0.534 141 A N 4.564 127.320 122.820 -0.107 0.000 2.385 141 A HA 0.375 4.694 4.320 -0.001 0.000 0.197 141 A C 0.862 178.354 177.584 -0.153 0.000 1.531 141 A CA 0.965 52.912 52.037 -0.151 0.000 0.620 141 A CB -0.008 18.890 19.000 -0.170 0.000 1.090 141 A HN 0.636 nan 8.150 nan 0.000 0.497 142 S N -5.773 109.817 115.700 -0.182 0.000 2.683 142 S HA 0.329 4.798 4.470 -0.001 0.000 0.276 142 S C 0.261 174.649 174.600 -0.352 0.000 0.886 142 S CA 0.531 58.600 58.200 -0.218 0.000 1.071 142 S CB -0.412 62.734 63.200 -0.090 0.000 1.346 142 S HN 1.870 nan 8.310 nan 0.000 0.453 143 A N 1.043 123.500 122.820 -0.606 0.000 2.125 143 A HA 0.060 4.379 4.320 -0.001 0.000 0.219 143 A C 1.154 178.354 177.584 -0.640 0.000 1.156 143 A CA 1.703 53.230 52.037 -0.850 0.000 0.671 143 A CB -0.968 17.018 19.000 -1.691 0.000 0.794 143 A HN 0.831 nan 8.150 nan 0.000 0.459 144 H N -1.434 117.381 119.070 -0.425 0.000 2.592 144 H HA 0.224 4.779 4.556 -0.002 0.000 0.291 144 H C 1.640 176.875 175.328 -0.156 0.000 1.052 144 H CA -0.035 55.916 56.048 -0.162 0.000 1.175 144 H CB 0.277 30.086 29.762 0.078 0.000 1.378 144 H HN 0.499 nan 8.280 nan 0.000 0.576 145 G N -0.503 108.124 108.800 -0.288 0.000 3.062 145 G HA2 0.090 4.049 3.960 -0.001 0.000 0.228 145 G HA3 0.090 4.049 3.960 -0.001 0.000 0.228 145 G C 0.962 175.250 174.900 -1.019 0.000 1.094 145 G CA -0.114 44.608 45.100 -0.629 0.000 0.782 145 G HN 0.239 nan 8.290 nan 0.000 0.541 146 L N -0.034 120.865 121.223 -0.540 0.000 2.624 146 L HA 0.301 4.640 4.340 -0.001 0.000 0.222 146 L C 0.754 177.634 176.870 0.016 0.000 1.046 146 L CA 0.134 54.806 54.840 -0.281 0.000 0.872 146 L CB 0.438 42.386 42.059 -0.185 0.000 1.190 146 L HN 0.100 nan 8.230 nan 0.000 0.487 147 V N -2.946 117.009 119.914 0.069 0.000 3.164 147 V HA 0.956 5.075 4.120 -0.001 0.000 0.313 147 V C -0.584 175.680 176.094 0.284 0.000 1.188 147 V CA -0.732 61.691 62.300 0.204 0.000 1.058 147 V CB 1.581 33.523 31.823 0.198 0.000 1.110 147 V HN -0.005 nan 8.190 nan 0.000 0.453 148 A N 0.162 123.106 122.820 0.207 0.000 2.423 148 A HA 0.968 5.287 4.320 -0.001 0.000 0.304 148 A C -0.396 177.238 177.584 0.084 0.000 1.104 148 A CA -0.563 51.527 52.037 0.088 0.000 0.757 148 A CB 1.860 20.867 19.000 0.012 0.000 1.313 148 A HN 1.140 nan 8.150 nan 0.000 0.423 149 S N -0.494 115.166 115.700 -0.068 0.000 2.546 149 S HA 0.585 5.054 4.470 -0.001 0.000 0.274 149 S C -0.106 174.489 174.600 -0.009 0.000 1.121 149 S CA -0.331 57.877 58.200 0.015 0.000 0.887 149 S CB 1.577 64.828 63.200 0.085 0.000 1.094 149 S HN 1.685 nan 8.310 nan 0.000 0.474 150 V N 1.547 121.487 119.914 0.043 0.000 3.209 150 V HA 0.208 4.327 4.120 -0.001 0.000 0.305 150 V C 0.589 176.717 176.094 0.057 0.000 1.127 150 V CA -0.326 62.001 62.300 0.045 0.000 1.235 150 V CB -0.338 31.518 31.823 0.054 0.000 0.987 150 V HN 1.002 nan 8.190 nan 0.000 0.499 151 N N 1.207 119.950 118.700 0.071 0.000 2.693 151 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 151 N C 0.318 175.919 175.510 0.152 0.000 1.119 151 N CA 1.687 54.805 53.050 0.114 0.000 0.717 151 N CB -0.864 37.676 38.487 0.089 0.000 1.071 151 N HN 0.950 nan 8.380 nan 0.000 0.555 152 K N -0.707 119.751 120.400 0.098 0.000 2.826 152 K HA 0.158 4.478 4.320 -0.001 0.000 0.206 152 K C 1.276 177.908 176.600 0.052 0.000 1.116 152 K CA 0.364 56.717 56.287 0.109 0.000 1.045 152 K CB 0.573 33.078 32.500 0.009 0.000 0.758 152 K HN 0.231 nan 8.250 nan 0.000 0.465 153 S N 0.969 116.663 115.700 -0.011 0.000 2.389 153 S HA -0.330 4.139 4.470 -0.001 0.000 0.229 153 S C 2.258 176.785 174.600 -0.123 0.000 1.048 153 S CA 1.528 59.693 58.200 -0.059 0.000 1.117 153 S CB -0.525 62.643 63.200 -0.053 0.000 1.020 153 S HN 0.372 nan 8.310 nan 0.000 0.430 154 A N 1.275 123.864 122.820 -0.385 0.000 1.869 154 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 154 A C 2.108 179.510 177.584 -0.304 0.000 1.203 154 A CA 2.114 53.808 52.037 -0.571 0.000 0.638 154 A CB -1.580 17.056 19.000 -0.606 0.000 0.831 154 A HN 0.683 nan 8.150 nan 0.000 0.450 155 Y N 0.552 120.755 120.300 -0.162 0.000 2.070 155 Y HA -0.235 4.315 4.550 -0.001 0.000 0.280 155 Y C 2.510 178.375 175.900 -0.059 0.000 1.148 155 Y CA 2.279 60.340 58.100 -0.065 0.000 1.125 155 Y CB -0.518 37.972 38.460 0.050 0.000 0.975 155 Y HN 0.080 nan 8.280 nan 0.000 0.492 156 V N 0.571 120.572 119.914 0.146 0.000 2.252 156 V HA -0.405 3.715 4.120 -0.001 0.000 0.249 156 V C 2.686 178.810 176.094 0.050 0.000 1.056 156 V CA 2.055 64.418 62.300 0.105 0.000 1.022 156 V CB -1.830 30.006 31.823 0.021 0.000 0.641 156 V HN 0.601 nan 8.190 nan 0.000 0.445 157 A N 0.195 122.972 122.820 -0.072 0.000 1.884 157 A HA -0.270 4.049 4.320 -0.001 0.000 0.219 157 A C 2.451 179.971 177.584 -0.107 0.000 1.197 157 A CA 2.926 54.904 52.037 -0.099 0.000 0.637 157 A CB -1.114 17.833 19.000 -0.088 0.000 0.827 157 A HN 0.674 nan 8.150 nan 0.000 0.450 158 A N -0.930 121.754 122.820 -0.226 0.000 1.908 158 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 158 A C 2.098 179.558 177.584 -0.206 0.000 1.181 158 A CA 1.983 53.870 52.037 -0.250 0.000 0.627 158 A CB -0.369 18.430 19.000 -0.336 0.000 0.818 158 A HN 0.386 nan 8.150 nan 0.000 0.445 159 K N -0.532 119.729 120.400 -0.233 0.000 2.057 159 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 159 K C 1.808 178.318 176.600 -0.150 0.000 1.049 159 K CA 1.870 58.017 56.287 -0.234 0.000 0.931 159 K CB -0.750 31.586 32.500 -0.274 0.000 0.714 159 K HN 0.701 nan 8.250 nan 0.000 0.440 160 H N -0.272 118.715 119.070 -0.139 0.000 2.387 160 H HA -0.049 4.506 4.556 -0.002 0.000 0.299 160 H C 2.065 177.335 175.328 -0.097 0.000 1.090 160 H CA 1.619 57.608 56.048 -0.098 0.000 1.332 160 H CB -0.556 29.162 29.762 -0.072 0.000 1.386 160 H HN 0.382 nan 8.280 nan 0.000 0.516 161 G N 0.034 108.840 108.800 0.010 0.000 2.440 161 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 161 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 161 G C 1.771 176.633 174.900 -0.064 0.000 1.154 161 G CA 1.410 46.486 45.100 -0.040 0.000 0.767 161 G HN 0.303 nan 8.290 nan 0.000 0.552 162 V N 0.500 120.359 119.914 -0.092 0.000 2.229 162 V HA -0.158 3.961 4.120 -0.001 0.000 0.243 162 V C 2.974 179.012 176.094 -0.093 0.000 1.042 162 V CA 1.441 63.684 62.300 -0.096 0.000 1.000 162 V CB -0.830 30.918 31.823 -0.124 0.000 0.637 162 V HN 0.219 nan 8.190 nan 0.000 0.446 163 V N 1.235 121.075 119.914 -0.123 0.000 2.370 163 V HA -0.296 3.823 4.120 -0.001 0.000 0.252 163 V C 2.577 178.622 176.094 -0.082 0.000 1.068 163 V CA 2.395 64.622 62.300 -0.122 0.000 1.061 163 V CB -1.537 30.177 31.823 -0.182 0.000 0.656 163 V HN 0.650 nan 8.190 nan 0.000 0.455 164 G N -1.022 107.741 108.800 -0.062 0.000 2.414 164 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.215 164 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.215 164 G C 1.616 176.493 174.900 -0.039 0.000 1.188 164 G CA 0.910 45.986 45.100 -0.040 0.000 0.783 164 G HN 0.436 nan 8.290 nan 0.000 0.537 165 L N 0.635 121.834 121.223 -0.040 0.000 1.990 165 L HA -0.163 4.176 4.340 -0.001 0.000 0.213 165 L C 3.170 180.023 176.870 -0.028 0.000 1.072 165 L CA 2.155 56.980 54.840 -0.026 0.000 0.755 165 L CB -0.724 41.326 42.059 -0.016 0.000 0.889 165 L HN 0.270 nan 8.230 nan 0.000 0.432 166 T N -0.204 114.323 114.554 -0.044 0.000 2.649 166 T HA -0.320 4.029 4.350 -0.001 0.000 0.268 166 T C 1.739 176.411 174.700 -0.048 0.000 1.036 166 T CA 2.076 64.145 62.100 -0.051 0.000 1.157 166 T CB -0.260 68.570 68.868 -0.065 0.000 0.861 166 T HN 0.384 nan 8.240 nan 0.000 0.445 167 K N 0.366 120.740 120.400 -0.044 0.000 2.026 167 K HA -0.027 4.292 4.320 -0.001 0.000 0.208 167 K C 2.424 179.005 176.600 -0.032 0.000 1.048 167 K CA 1.098 57.362 56.287 -0.039 0.000 0.929 167 K CB -0.530 31.950 32.500 -0.034 0.000 0.713 167 K HN 0.160 nan 8.250 nan 0.000 0.439 168 V N 1.557 121.456 119.914 -0.025 0.000 2.332 168 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 168 V C 2.176 178.260 176.094 -0.018 0.000 1.055 168 V CA 2.182 64.472 62.300 -0.017 0.000 1.038 168 V CB -0.774 31.045 31.823 -0.007 0.000 0.651 168 V HN 0.418 nan 8.190 nan 0.000 0.450 169 T N 0.365 114.906 114.554 -0.021 0.000 2.720 169 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 169 T C 2.037 176.709 174.700 -0.046 0.000 1.037 169 T CA 1.780 63.861 62.100 -0.031 0.000 1.144 169 T CB -0.432 68.413 68.868 -0.039 0.000 0.864 169 T HN 0.597 nan 8.240 nan 0.000 0.444 170 A N 1.284 124.073 122.820 -0.052 0.000 1.841 170 A HA 0.042 4.361 4.320 -0.001 0.000 0.214 170 A C 2.323 179.877 177.584 -0.050 0.000 1.195 170 A CA 1.189 53.190 52.037 -0.061 0.000 0.611 170 A CB -0.956 18.007 19.000 -0.062 0.000 0.835 170 A HN 0.452 nan 8.150 nan 0.000 0.443 171 L N -0.589 120.611 121.223 -0.039 0.000 1.997 171 L HA -0.293 4.046 4.340 -0.001 0.000 0.216 171 L C 2.650 179.503 176.870 -0.029 0.000 1.074 171 L CA 2.084 56.906 54.840 -0.031 0.000 0.763 171 L CB -0.783 41.262 42.059 -0.024 0.000 0.890 171 L HN 0.483 nan 8.230 nan 0.000 0.434 172 E N 0.274 120.459 120.200 -0.026 0.000 2.058 172 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 172 E C 1.002 177.584 176.600 -0.029 0.000 0.997 172 E CA 1.670 58.056 56.400 -0.022 0.000 0.801 172 E CB -0.115 29.576 29.700 -0.016 0.000 0.746 172 E HN 0.550 nan 8.360 nan 0.000 0.450 173 N N -0.030 118.646 118.700 -0.040 0.000 2.320 173 N HA 0.187 4.926 4.740 -0.001 0.000 0.237 173 N C -0.891 174.587 175.510 -0.054 0.000 1.129 173 N CA -0.058 52.963 53.050 -0.048 0.000 0.854 173 N CB 1.102 39.551 38.487 -0.063 0.000 1.083 173 N HN 0.050 nan 8.380 nan 0.000 0.504 174 A N 0.153 122.946 122.820 -0.045 0.000 2.546 174 A HA 0.449 4.768 4.320 -0.001 0.000 0.243 174 A C 1.656 179.217 177.584 -0.038 0.000 1.063 174 A CA 0.609 52.620 52.037 -0.044 0.000 0.757 174 A CB -0.483 18.496 19.000 -0.034 0.000 0.991 174 A HN 0.504 nan 8.150 nan 0.000 0.503 175 G N 2.113 110.888 108.800 -0.042 0.000 2.284 175 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.261 175 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.261 175 G C 1.020 175.902 174.900 -0.029 0.000 0.997 175 G CA 0.927 46.008 45.100 -0.031 0.000 0.621 175 G HN 0.804 nan 8.290 nan 0.000 0.534 176 K N 0.462 120.839 120.400 -0.038 0.000 2.442 176 K HA 0.297 4.616 4.320 -0.001 0.000 0.198 176 K C 1.986 178.565 176.600 -0.035 0.000 1.042 176 K CA 0.877 57.145 56.287 -0.032 0.000 0.958 176 K CB -0.175 32.303 32.500 -0.038 0.000 0.766 176 K HN 1.409 nan 8.250 nan 0.000 0.474 177 G N 1.176 109.936 108.800 -0.065 0.000 2.179 177 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.220 177 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.220 177 G C 0.048 174.793 174.900 -0.258 0.000 0.990 177 G CA -0.406 44.640 45.100 -0.089 0.000 0.646 177 G HN 0.190 nan 8.290 nan 0.000 0.517 178 I N 2.154 122.592 120.570 -0.219 0.000 2.378 178 I HA 0.560 4.729 4.170 -0.001 0.000 0.291 178 I C 0.549 176.522 176.117 -0.240 0.000 0.992 178 I CA -0.332 60.800 61.300 -0.281 0.000 1.154 178 I CB 2.047 39.938 38.000 -0.182 0.000 1.315 178 I HN 0.245 nan 8.210 nan 0.000 0.448 179 T N 2.080 116.461 114.554 -0.288 0.000 2.924 179 T HA 0.596 4.946 4.350 -0.001 0.000 0.291 179 T C -0.854 173.734 174.700 -0.186 0.000 1.045 179 T CA -0.750 61.223 62.100 -0.212 0.000 1.015 179 T CB 1.957 70.692 68.868 -0.220 0.000 1.103 179 T HN 0.667 nan 8.240 nan 0.000 0.496 180 C N 2.978 122.196 119.300 -0.137 0.000 2.482 180 C HA 0.829 5.288 4.460 -0.001 0.000 0.317 180 C C -1.204 173.728 174.990 -0.096 0.000 1.197 180 C CA -0.376 58.574 59.018 -0.113 0.000 1.432 180 C CB 0.323 28.009 27.740 -0.091 0.000 2.062 180 C HN 1.009 nan 8.230 nan 0.000 0.471 181 N N 2.020 120.667 118.700 -0.090 0.000 2.732 181 N HA 0.770 5.509 4.740 -0.001 0.000 0.259 181 N C -1.397 174.072 175.510 -0.069 0.000 1.402 181 N CA -0.356 52.649 53.050 -0.075 0.000 0.829 181 N CB 2.191 40.635 38.487 -0.073 0.000 1.495 181 N HN 0.907 nan 8.380 nan 0.000 0.511 182 A N 0.987 123.767 122.820 -0.066 0.000 2.343 182 A HA 0.653 4.972 4.320 -0.001 0.000 0.308 182 A C -0.556 176.987 177.584 -0.068 0.000 1.092 182 A CA -0.559 51.434 52.037 -0.073 0.000 0.751 182 A CB 0.485 19.430 19.000 -0.092 0.000 1.203 182 A HN 0.579 nan 8.150 nan 0.000 0.452 183 I N 1.834 122.367 120.570 -0.062 0.000 2.325 183 I HA 0.222 4.391 4.170 -0.001 0.000 0.291 183 I C -0.599 175.466 176.117 -0.086 0.000 1.019 183 I CA -0.249 61.018 61.300 -0.054 0.000 1.302 183 I CB 1.182 39.164 38.000 -0.030 0.000 1.401 183 I HN 0.595 nan 8.210 nan 0.000 0.485 184 C N 7.898 127.133 119.300 -0.109 0.000 2.317 184 C HA 0.397 4.856 4.460 -0.001 0.000 0.306 184 C C -2.288 172.593 174.990 -0.180 0.000 1.087 184 C CA -1.698 57.219 59.018 -0.168 0.000 1.529 184 C CB -0.316 27.300 27.740 -0.206 0.000 1.880 184 C HN 0.448 nan 8.230 nan 0.000 0.417 185 P HA 0.414 nan 4.420 nan 0.000 0.279 185 P C 0.427 177.590 177.300 -0.229 0.000 1.252 185 P CA 0.383 63.408 63.100 -0.124 0.000 0.811 185 P CB 0.913 32.588 31.700 -0.041 0.000 1.035 186 G N -0.227 108.499 108.800 -0.125 0.000 2.582 186 G HA2 0.201 4.160 3.960 -0.001 0.000 0.232 186 G HA3 0.201 4.160 3.960 -0.001 0.000 0.232 186 G C -1.050 173.881 174.900 0.051 0.000 1.458 186 G CA -0.933 44.091 45.100 -0.127 0.000 1.062 186 G HN 0.425 nan 8.290 nan 0.000 0.566 187 W N -0.157 121.311 121.300 0.280 0.000 2.397 187 W HA 0.409 5.068 4.660 -0.001 0.000 0.327 187 W C -0.390 176.345 176.519 0.360 0.000 1.421 187 W CA -0.550 56.970 57.345 0.293 0.000 1.288 187 W CB 0.562 30.156 29.460 0.224 0.000 1.312 187 W HN 0.005 nan 8.180 nan 0.000 0.559 188 V N 5.367 125.611 119.914 0.551 0.000 2.376 188 V HA 0.227 4.346 4.120 -0.001 0.000 0.287 188 V C 0.366 176.597 176.094 0.228 0.000 1.015 188 V CA -1.397 61.115 62.300 0.354 0.000 0.834 188 V CB 1.178 33.120 31.823 0.199 0.000 1.001 188 V HN 0.445 nan 8.190 nan 0.000 0.428 189 R N 3.769 124.254 120.500 -0.024 0.000 2.630 189 R HA 0.181 4.520 4.340 -0.001 0.000 0.286 189 R C 0.443 176.653 176.300 -0.151 0.000 1.391 189 R CA 0.361 56.253 56.100 -0.347 0.000 1.027 189 R CB -0.211 29.480 30.300 -1.015 0.000 1.099 189 R HN 0.952 nan 8.270 nan 0.000 0.525 190 T N -0.035 114.498 114.554 -0.034 0.000 2.883 190 T HA 0.404 4.753 4.350 -0.001 0.000 0.284 190 T C -2.067 172.634 174.700 0.001 0.000 1.041 190 T CA -1.964 60.133 62.100 -0.006 0.000 1.007 190 T CB 1.866 70.758 68.868 0.041 0.000 1.220 190 T HN 0.024 nan 8.240 nan 0.000 0.552 191 P HA -0.081 nan 4.420 nan 0.000 0.214 191 P C 1.919 179.241 177.300 0.038 0.000 1.163 191 P CA 0.772 63.883 63.100 0.018 0.000 0.889 191 P CB -0.134 31.582 31.700 0.026 0.000 0.790 192 L N -0.867 120.393 121.223 0.061 0.000 2.123 192 L HA -0.235 4.104 4.340 -0.001 0.000 0.217 192 L C 1.923 178.851 176.870 0.096 0.000 1.081 192 L CA 1.913 56.803 54.840 0.084 0.000 0.772 192 L CB -0.583 41.538 42.059 0.103 0.000 0.890 192 L HN -0.131 nan 8.230 nan 0.000 0.437 193 V N -1.146 118.828 119.914 0.099 0.000 2.825 193 V HA -0.061 4.058 4.120 -0.001 0.000 0.246 193 V C 2.390 178.488 176.094 0.006 0.000 1.068 193 V CA 0.920 63.278 62.300 0.096 0.000 1.088 193 V CB -0.154 31.768 31.823 0.165 0.000 0.733 193 V HN 0.356 nan 8.190 nan 0.000 0.468 194 E N 0.593 120.785 120.200 -0.014 0.000 2.204 194 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 194 E C 2.136 178.726 176.600 -0.018 0.000 0.990 194 E CA 1.075 57.452 56.400 -0.038 0.000 0.821 194 E CB -0.078 29.598 29.700 -0.041 0.000 0.750 194 E HN 0.569 nan 8.360 nan 0.000 0.477 195 K N 0.428 120.832 120.400 0.006 0.000 2.097 195 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 195 K C 2.013 178.617 176.600 0.008 0.000 1.050 195 K CA 1.046 57.342 56.287 0.015 0.000 0.938 195 K CB 0.129 32.651 32.500 0.037 0.000 0.718 195 K HN 0.072 nan 8.250 nan 0.000 0.442 196 Q N 0.105 119.909 119.800 0.006 0.000 2.172 196 Q HA -0.044 4.295 4.340 -0.001 0.000 0.200 196 Q C 2.066 178.032 176.000 -0.057 0.000 0.964 196 Q CA 0.982 56.779 55.803 -0.011 0.000 0.855 196 Q CB 0.109 28.849 28.738 0.003 0.000 0.918 196 Q HN 0.382 nan 8.270 nan 0.000 0.444 197 I N 0.951 121.479 120.570 -0.069 0.000 2.252 197 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 197 I C 1.765 177.855 176.117 -0.046 0.000 1.102 197 I CA 1.171 62.427 61.300 -0.073 0.000 1.385 197 I CB -0.173 37.789 38.000 -0.063 0.000 1.064 197 I HN 0.200 nan 8.210 nan 0.000 0.414 198 E N 0.978 121.159 120.200 -0.031 0.000 2.418 198 E HA -0.096 4.253 4.350 -0.001 0.000 0.197 198 E C 2.117 178.708 176.600 -0.016 0.000 1.026 198 E CA 0.836 57.224 56.400 -0.021 0.000 0.862 198 E CB 0.012 29.704 29.700 -0.014 0.000 0.799 198 E HN 0.495 nan 8.360 nan 0.000 0.518 199 A N 1.158 123.968 122.820 -0.017 0.000 1.935 199 A HA -0.043 4.276 4.320 -0.001 0.000 0.214 199 A C 1.990 179.565 177.584 -0.015 0.000 1.178 199 A CA 0.505 52.535 52.037 -0.011 0.000 0.640 199 A CB 0.053 19.049 19.000 -0.006 0.000 0.825 199 A HN 0.087 nan 8.150 nan 0.000 0.447 200 I N -0.161 120.394 120.570 -0.025 0.000 3.251 200 I HA -0.025 4.144 4.170 -0.001 0.000 0.277 200 I C 2.320 178.422 176.117 -0.025 0.000 1.268 200 I CA 1.192 62.475 61.300 -0.028 0.000 1.449 200 I CB -0.737 37.236 38.000 -0.045 0.000 1.083 200 I HN 0.372 nan 8.210 nan 0.000 0.464 201 S N 0.941 116.627 115.700 -0.023 0.000 2.356 201 S HA -0.114 4.355 4.470 -0.001 0.000 0.219 201 S C 1.666 176.258 174.600 -0.014 0.000 1.036 201 S CA 0.954 59.143 58.200 -0.019 0.000 0.965 201 S CB 0.090 63.278 63.200 -0.019 0.000 0.864 201 S HN 0.475 nan 8.310 nan 0.000 0.471 202 Q N 0.039 119.832 119.800 -0.011 0.000 2.444 202 Q HA 0.245 4.584 4.340 -0.001 0.000 0.206 202 Q C 1.318 177.314 176.000 -0.007 0.000 0.948 202 Q CA 0.251 56.050 55.803 -0.008 0.000 0.946 202 Q CB 0.283 29.018 28.738 -0.006 0.000 1.027 202 Q HN 0.332 nan 8.270 nan 0.000 0.513 203 Q N -0.167 119.628 119.800 -0.008 0.000 2.171 203 Q HA 0.150 4.489 4.340 -0.001 0.000 0.218 203 Q C 0.491 176.486 176.000 -0.007 0.000 0.822 203 Q CA 0.297 56.096 55.803 -0.006 0.000 0.987 203 Q CB 0.723 29.457 28.738 -0.006 0.000 1.144 203 Q HN 0.178 nan 8.270 nan 0.000 0.494 204 K N -1.605 118.790 120.400 -0.009 0.000 2.589 204 K HA 0.165 4.484 4.320 -0.001 0.000 0.218 204 K C 0.088 176.683 176.600 -0.009 0.000 1.468 204 K CA 0.510 56.791 56.287 -0.010 0.000 1.002 204 K CB 1.185 33.677 32.500 -0.014 0.000 1.200 204 K HN 0.176 nan 8.250 nan 0.000 0.614 205 G N 3.118 111.913 108.800 -0.009 0.000 2.385 205 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.294 205 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.294 205 G C -0.163 174.732 174.900 -0.009 0.000 1.070 205 G CA 0.836 45.931 45.100 -0.008 0.000 1.172 205 G HN 0.400 nan 8.290 nan 0.000 0.516 206 I N -4.419 116.144 120.570 -0.011 0.000 3.298 206 I HA 0.558 4.727 4.170 -0.001 0.000 0.315 206 I C -0.025 176.085 176.117 -0.012 0.000 1.293 206 I CA -1.639 59.654 61.300 -0.011 0.000 0.926 206 I CB 0.940 38.931 38.000 -0.014 0.000 1.321 206 I HN -0.026 nan 8.210 nan 0.000 0.487 207 D N 1.216 121.609 120.400 -0.011 0.000 2.243 207 D HA 0.007 4.646 4.640 -0.001 0.000 0.237 207 D C 0.621 176.912 176.300 -0.014 0.000 1.364 207 D CA 0.186 54.180 54.000 -0.011 0.000 0.927 207 D CB 1.224 42.019 40.800 -0.009 0.000 1.216 207 D HN 0.521 nan 8.370 nan 0.000 0.517 208 I N 0.206 120.768 120.570 -0.014 0.000 3.968 208 I HA -0.051 4.118 4.170 -0.001 0.000 0.328 208 I C 1.037 177.146 176.117 -0.013 0.000 1.290 208 I CA 0.611 61.900 61.300 -0.017 0.000 1.163 208 I CB -0.106 37.883 38.000 -0.020 0.000 1.024 208 I HN 0.192 nan 8.210 nan 0.000 0.413 209 E N 0.416 120.612 120.200 -0.006 0.000 2.413 209 E HA 0.225 4.574 4.350 -0.001 0.000 0.203 209 E C 1.975 178.577 176.600 0.003 0.000 0.957 209 E CA 0.632 57.036 56.400 0.007 0.000 0.950 209 E CB 0.473 30.177 29.700 0.007 0.000 0.957 209 E HN 0.390 nan 8.360 nan 0.000 0.497 210 A N 1.623 124.438 122.820 -0.008 0.000 1.897 210 A HA 0.027 4.346 4.320 -0.001 0.000 0.215 210 A C 2.371 179.939 177.584 -0.027 0.000 1.181 210 A CA 1.689 53.716 52.037 -0.015 0.000 0.620 210 A CB -0.408 18.583 19.000 -0.016 0.000 0.821 210 A HN 0.216 nan 8.150 nan 0.000 0.443 211 A N 0.071 122.873 122.820 -0.030 0.000 1.877 211 A HA 0.167 4.486 4.320 -0.001 0.000 0.216 211 A C 2.536 180.081 177.584 -0.064 0.000 1.186 211 A CA 2.157 54.165 52.037 -0.049 0.000 0.620 211 A CB -1.202 17.769 19.000 -0.047 0.000 0.822 211 A HN 1.095 nan 8.150 nan 0.000 0.443 212 A N 0.133 122.941 122.820 -0.020 0.000 1.869 212 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 212 A C 2.235 179.790 177.584 -0.049 0.000 1.203 212 A CA 2.010 54.074 52.037 0.044 0.000 0.638 212 A CB -0.669 18.425 19.000 0.158 0.000 0.831 212 A HN 0.582 nan 8.150 nan 0.000 0.450 213 R N -0.647 119.831 120.500 -0.036 0.000 2.103 213 R HA -0.192 4.147 4.340 -0.001 0.000 0.242 213 R C 2.244 178.477 176.300 -0.112 0.000 1.142 213 R CA 1.777 57.834 56.100 -0.071 0.000 0.960 213 R CB -0.436 29.841 30.300 -0.039 0.000 0.858 213 R HN 0.730 nan 8.270 nan 0.000 0.439 214 E N 0.543 120.683 120.200 -0.100 0.000 2.051 214 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 214 E C 2.007 178.513 176.600 -0.156 0.000 0.991 214 E CA 0.952 57.290 56.400 -0.104 0.000 0.799 214 E CB -0.149 29.503 29.700 -0.079 0.000 0.748 214 E HN 0.082 nan 8.360 nan 0.000 0.449 215 L N 1.215 122.295 121.223 -0.238 0.000 1.978 215 L HA -0.267 4.072 4.340 -0.001 0.000 0.218 215 L C 2.116 178.740 176.870 -0.409 0.000 1.075 215 L CA 1.805 56.385 54.840 -0.434 0.000 0.767 215 L CB -0.482 41.160 42.059 -0.696 0.000 0.890 215 L HN 0.140 nan 8.230 nan 0.000 0.434 216 L N -1.204 119.758 121.223 -0.434 0.000 2.005 216 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 216 L C 2.720 179.501 176.870 -0.149 0.000 1.072 216 L CA 1.141 55.811 54.840 -0.284 0.000 0.744 216 L CB -1.198 40.605 42.059 -0.426 0.000 0.895 216 L HN 0.390 nan 8.230 nan 0.000 0.433 217 A N 0.357 123.088 122.820 -0.148 0.000 1.929 217 A HA -0.359 3.960 4.320 -0.001 0.000 0.221 217 A C 2.250 179.774 177.584 -0.101 0.000 1.211 217 A CA 2.598 54.572 52.037 -0.105 0.000 0.657 217 A CB -0.742 18.206 19.000 -0.087 0.000 0.827 217 A HN 0.544 nan 8.150 nan 0.000 0.462 218 E N -1.246 118.895 120.200 -0.098 0.000 2.072 218 E HA -0.151 4.198 4.350 -0.001 0.000 0.190 218 E C 1.699 178.174 176.600 -0.208 0.000 0.982 218 E CA 1.341 57.677 56.400 -0.106 0.000 0.803 218 E CB 0.074 29.739 29.700 -0.058 0.000 0.755 218 E HN 0.462 nan 8.360 nan 0.000 0.453 219 K N -0.398 119.815 120.400 -0.311 0.000 2.387 219 K HA 0.126 4.445 4.320 -0.001 0.000 0.197 219 K C 0.280 176.506 176.600 -0.623 0.000 1.127 219 K CA 0.156 55.960 56.287 -0.805 0.000 0.950 219 K CB 0.554 31.979 32.500 -1.792 0.000 1.017 219 K HN 0.027 nan 8.250 nan 0.000 0.519 220 Q N 1.681 121.331 119.800 -0.249 0.000 2.465 220 Q HA 0.158 4.497 4.340 -0.001 0.000 0.237 220 Q C -2.103 173.865 176.000 -0.054 0.000 1.051 220 Q CA -2.023 53.742 55.803 -0.064 0.000 0.874 220 Q CB 1.603 30.384 28.738 0.073 0.000 1.207 220 Q HN -0.140 nan 8.270 nan 0.000 0.508 221 P HA -0.294 nan 4.420 nan 0.000 0.217 221 P C 1.058 178.347 177.300 -0.019 0.000 1.162 221 P CA 1.802 64.885 63.100 -0.028 0.000 0.901 221 P CB 0.147 31.843 31.700 -0.007 0.000 0.793 222 S N -0.857 114.842 115.700 -0.002 0.000 2.528 222 S HA -0.133 4.336 4.470 -0.001 0.000 0.244 222 S C 1.261 175.851 174.600 -0.017 0.000 0.982 222 S CA 0.755 58.955 58.200 0.001 0.000 0.953 222 S CB -1.520 61.692 63.200 0.020 0.000 0.754 222 S HN 0.118 nan 8.310 nan 0.000 0.529 223 L N -0.639 120.557 121.223 -0.045 0.000 4.137 223 L HA -0.254 4.085 4.340 -0.001 0.000 0.421 223 L C -0.326 176.491 176.870 -0.089 0.000 1.162 223 L CA 0.856 55.647 54.840 -0.082 0.000 0.978 223 L CB -2.021 40.005 42.059 -0.056 0.000 1.957 223 L HN 0.594 nan 8.230 nan 0.000 0.978 224 Q N -0.785 118.978 119.800 -0.061 0.000 2.321 224 Q HA 0.556 4.895 4.340 -0.001 0.000 0.270 224 Q C -0.468 175.550 176.000 0.030 0.000 1.032 224 Q CA -0.841 54.966 55.803 0.007 0.000 0.784 224 Q CB 1.726 30.498 28.738 0.057 0.000 1.264 224 Q HN -0.012 nan 8.270 nan 0.000 0.448 225 F N 0.606 120.609 119.950 0.089 0.000 2.539 225 F HA 0.079 4.605 4.527 -0.002 0.000 0.340 225 F C 0.557 176.422 175.800 0.110 0.000 1.185 225 F CA -0.308 57.769 58.000 0.127 0.000 1.333 225 F CB 0.512 39.573 39.000 0.101 0.000 1.152 225 F HN 0.201 nan 8.300 nan 0.000 0.602 226 V N 1.340 121.452 119.914 0.330 0.000 2.432 226 V HA 0.219 4.338 4.120 -0.001 0.000 0.275 226 V C 0.216 176.419 176.094 0.181 0.000 1.043 226 V CA -0.830 61.591 62.300 0.201 0.000 0.925 226 V CB 1.116 33.033 31.823 0.156 0.000 0.985 226 V HN 0.842 nan 8.190 nan 0.000 0.466 227 T N 3.122 117.753 114.554 0.127 0.000 2.869 227 T HA 0.289 4.638 4.350 -0.001 0.000 0.295 227 T C -1.714 173.031 174.700 0.075 0.000 0.987 227 T CA -1.756 60.401 62.100 0.094 0.000 1.109 227 T CB 1.528 70.440 68.868 0.074 0.000 0.932 227 T HN 0.409 nan 8.240 nan 0.000 0.518 228 P HA -0.144 nan 4.420 nan 0.000 0.217 228 P C 1.370 178.699 177.300 0.049 0.000 1.148 228 P CA 1.044 64.177 63.100 0.056 0.000 0.828 228 P CB 0.145 31.875 31.700 0.049 0.000 0.783 229 E N -0.159 120.070 120.200 0.049 0.000 2.072 229 E HA -0.236 4.113 4.350 -0.001 0.000 0.191 229 E C 1.898 178.522 176.600 0.040 0.000 0.985 229 E CA 1.044 57.471 56.400 0.045 0.000 0.801 229 E CB -0.235 29.494 29.700 0.047 0.000 0.750 229 E HN 0.305 nan 8.360 nan 0.000 0.452 230 Q N 0.351 120.177 119.800 0.044 0.000 2.084 230 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 230 Q C 2.495 178.517 176.000 0.038 0.000 0.978 230 Q CA 1.426 57.252 55.803 0.039 0.000 0.844 230 Q CB -0.134 28.631 28.738 0.044 0.000 0.898 230 Q HN 0.367 nan 8.270 nan 0.000 0.426 231 L N 0.098 121.346 121.223 0.041 0.000 2.042 231 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 231 L C 2.458 179.350 176.870 0.037 0.000 1.076 231 L CA 1.196 56.059 54.840 0.037 0.000 0.749 231 L CB -0.986 41.095 42.059 0.037 0.000 0.893 231 L HN 0.375 nan 8.230 nan 0.000 0.432 232 G N -0.212 108.608 108.800 0.034 0.000 2.442 232 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.219 232 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.219 232 G C 1.563 176.482 174.900 0.031 0.000 1.141 232 G CA 0.793 45.909 45.100 0.027 0.000 0.763 232 G HN 0.505 nan 8.290 nan 0.000 0.554 233 G N 0.839 109.662 108.800 0.037 0.000 2.422 233 G HA2 0.111 4.070 3.960 -0.001 0.000 0.218 233 G HA3 0.111 4.070 3.960 -0.001 0.000 0.218 233 G C 1.972 176.925 174.900 0.089 0.000 1.140 233 G CA 1.424 46.553 45.100 0.049 0.000 0.775 233 G HN 0.622 nan 8.290 nan 0.000 0.545 234 A N 1.409 124.278 122.820 0.082 0.000 1.855 234 A HA 0.301 4.620 4.320 -0.001 0.000 0.215 234 A C 2.849 180.514 177.584 0.135 0.000 1.191 234 A CA 2.217 54.329 52.037 0.125 0.000 0.613 234 A CB -0.988 18.059 19.000 0.078 0.000 0.829 234 A HN 0.787 nan 8.150 nan 0.000 0.442 235 A N -0.567 122.296 122.820 0.071 0.000 1.948 235 A HA -0.057 4.262 4.320 -0.001 0.000 0.220 235 A C 2.231 179.840 177.584 0.042 0.000 1.177 235 A CA 1.974 54.035 52.037 0.039 0.000 0.636 235 A CB -0.970 18.044 19.000 0.023 0.000 0.815 235 A HN 0.416 nan 8.150 nan 0.000 0.449 236 V N -1.249 118.704 119.914 0.064 0.000 2.307 236 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 236 V C 2.262 178.413 176.094 0.095 0.000 1.045 236 V CA 2.062 64.400 62.300 0.063 0.000 1.024 236 V CB -0.954 30.904 31.823 0.058 0.000 0.651 236 V HN 0.660 nan 8.190 nan 0.000 0.449 237 F N 0.634 120.587 119.950 0.006 0.000 2.126 237 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 237 F C 2.038 177.845 175.800 0.010 0.000 1.096 237 F CA 1.567 59.572 58.000 0.009 0.000 1.255 237 F CB -0.444 38.557 39.000 0.002 0.000 0.997 237 F HN 0.030 nan 8.300 nan 0.000 0.479 238 L N -0.493 120.585 121.223 -0.241 0.000 2.127 238 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 238 L C 2.294 179.002 176.870 -0.270 0.000 1.089 238 L CA 1.464 56.106 54.840 -0.330 0.000 0.757 238 L CB -0.860 41.120 42.059 -0.131 0.000 0.899 238 L HN 0.104 nan 8.230 nan 0.000 0.434 239 S N -0.707 114.911 115.700 -0.136 0.000 2.561 239 S HA -0.022 4.448 4.470 -0.001 0.000 0.225 239 S C 1.084 175.707 174.600 0.038 0.000 0.977 239 S CA 0.348 58.537 58.200 -0.018 0.000 0.926 239 S CB -0.125 63.118 63.200 0.072 0.000 0.769 239 S HN 0.578 nan 8.310 nan 0.000 0.533 240 S N 1.270 116.913 115.700 -0.096 0.000 2.624 240 S HA 0.575 5.044 4.470 -0.001 0.000 0.263 240 S C 1.312 175.891 174.600 -0.035 0.000 1.287 240 S CA -0.198 57.976 58.200 -0.043 0.000 0.990 240 S CB 1.046 64.215 63.200 -0.051 0.000 0.950 240 S HN 0.200 nan 8.310 nan 0.000 0.561 241 A N 0.926 123.762 122.820 0.027 0.000 2.066 241 A HA 0.317 4.636 4.320 -0.001 0.000 0.218 241 A C 2.278 179.862 177.584 -0.001 0.000 1.157 241 A CA 1.204 53.268 52.037 0.045 0.000 0.670 241 A CB -1.496 17.539 19.000 0.058 0.000 0.804 241 A HN 1.343 nan 8.150 nan 0.000 0.453 242 A N -0.445 122.367 122.820 -0.013 0.000 2.070 242 A HA 0.270 4.590 4.320 -0.001 0.000 0.220 242 A C 1.922 179.465 177.584 -0.069 0.000 1.159 242 A CA 1.528 53.581 52.037 0.026 0.000 0.656 242 A CB -0.474 18.639 19.000 0.188 0.000 0.800 242 A HN 1.057 nan 8.150 nan 0.000 0.453 243 A N -0.824 121.849 122.820 -0.244 0.000 2.507 243 A HA 0.282 4.601 4.320 -0.001 0.000 0.270 243 A C 0.940 178.418 177.584 -0.175 0.000 1.318 243 A CA 0.341 52.201 52.037 -0.295 0.000 0.924 243 A CB -0.158 18.492 19.000 -0.584 0.000 1.061 243 A HN 0.303 nan 8.150 nan 0.000 0.516 244 D N 0.026 120.368 120.400 -0.097 0.000 2.144 244 D HA -0.107 4.532 4.640 -0.001 0.000 0.199 244 D C 1.036 177.288 176.300 -0.081 0.000 0.984 244 D CA 1.154 55.109 54.000 -0.074 0.000 0.834 244 D CB 0.157 40.952 40.800 -0.007 0.000 0.955 244 D HN 0.294 nan 8.370 nan 0.000 0.465 245 Q N -0.466 119.299 119.800 -0.057 0.000 2.201 245 Q HA 0.191 4.530 4.340 -0.001 0.000 0.217 245 Q C 0.071 176.043 176.000 -0.048 0.000 0.860 245 Q CA -0.115 55.661 55.803 -0.046 0.000 0.984 245 Q CB 0.345 29.070 28.738 -0.021 0.000 1.095 245 Q HN 0.300 nan 8.270 nan 0.000 0.477 246 M N 0.809 120.366 119.600 -0.072 0.000 2.055 246 M HA 0.301 4.780 4.480 -0.001 0.000 0.346 246 M C -1.077 175.173 176.300 -0.083 0.000 1.074 246 M CA 0.093 55.357 55.300 -0.061 0.000 1.009 246 M CB 0.988 33.551 32.600 -0.062 0.000 1.423 246 M HN -0.090 nan 8.290 nan 0.000 0.410 247 T N 1.976 116.490 114.554 -0.067 0.000 2.900 247 T HA 0.612 4.961 4.350 -0.001 0.000 0.303 247 T C 0.503 175.167 174.700 -0.060 0.000 1.142 247 T CA 0.679 62.733 62.100 -0.077 0.000 1.007 247 T CB 1.489 70.306 68.868 -0.085 0.000 1.156 247 T HN 0.946 nan 8.240 nan 0.000 0.490 248 G N 2.139 110.901 108.800 -0.064 0.000 2.249 248 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.273 248 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.273 248 G C 0.204 175.076 174.900 -0.048 0.000 1.036 248 G CA 0.864 45.932 45.100 -0.054 0.000 0.824 248 G HN 1.031 nan 8.290 nan 0.000 0.504 249 T N -0.752 113.774 114.554 -0.048 0.000 2.901 249 T HA 0.763 5.112 4.350 -0.001 0.000 0.293 249 T C 0.457 175.129 174.700 -0.048 0.000 1.084 249 T CA 0.586 62.661 62.100 -0.042 0.000 1.008 249 T CB 1.518 70.369 68.868 -0.028 0.000 1.170 249 T HN 0.916 nan 8.240 nan 0.000 0.509 250 T N 1.376 115.899 114.554 -0.052 0.000 2.907 250 T HA 0.654 5.003 4.350 -0.001 0.000 0.284 250 T C -0.351 174.323 174.700 -0.043 0.000 1.004 250 T CA -0.860 61.202 62.100 -0.062 0.000 1.063 250 T CB 0.889 69.703 68.868 -0.090 0.000 0.992 250 T HN 0.513 nan 8.240 nan 0.000 0.483 251 L N 2.405 123.605 121.223 -0.037 0.000 2.324 251 L HA 0.485 4.824 4.340 -0.001 0.000 0.274 251 L C -0.076 176.774 176.870 -0.035 0.000 1.012 251 L CA -0.500 54.332 54.840 -0.013 0.000 0.859 251 L CB 1.373 43.446 42.059 0.023 0.000 1.224 251 L HN 0.801 nan 8.230 nan 0.000 0.429 252 S N 5.417 121.092 115.700 -0.042 0.000 2.452 252 S HA 0.530 4.999 4.470 -0.001 0.000 0.284 252 S C -0.208 174.369 174.600 -0.037 0.000 1.171 252 S CA -0.512 57.651 58.200 -0.062 0.000 1.064 252 S CB 0.382 63.536 63.200 -0.078 0.000 0.967 252 S HN 0.541 nan 8.310 nan 0.000 0.484 253 L N 5.336 126.536 121.223 -0.039 0.000 2.502 253 L HA 0.382 4.721 4.340 -0.001 0.000 0.247 253 L C -0.329 176.540 176.870 -0.001 0.000 1.180 253 L CA -0.343 54.492 54.840 -0.008 0.000 0.956 253 L CB 0.588 42.650 42.059 0.004 0.000 1.282 253 L HN 0.669 nan 8.230 nan 0.000 0.470 254 D N -1.079 119.329 120.400 0.012 0.000 2.513 254 D HA 0.136 4.775 4.640 -0.001 0.000 0.222 254 D C 1.179 177.557 176.300 0.131 0.000 1.210 254 D CA 0.062 54.099 54.000 0.062 0.000 0.825 254 D CB 0.809 41.619 40.800 0.018 0.000 1.037 254 D HN 0.364 nan 8.370 nan 0.000 0.506 255 G N 0.124 108.976 108.800 0.086 0.000 2.305 255 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.287 255 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.287 255 G C 1.199 176.148 174.900 0.082 0.000 1.036 255 G CA 0.425 45.572 45.100 0.078 0.000 0.887 255 G HN 1.422 nan 8.290 nan 0.000 0.505 256 G N -2.128 106.726 108.800 0.090 0.000 2.176 256 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.232 256 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.232 256 G C 1.313 176.302 174.900 0.148 0.000 0.986 256 G CA 0.945 46.098 45.100 0.088 0.000 0.643 256 G HN 1.250 nan 8.290 nan 0.000 0.522 257 W N 2.382 123.658 121.300 -0.040 0.000 2.302 257 W HA -0.218 4.442 4.660 0.000 0.000 0.320 257 W C 2.349 178.845 176.519 -0.039 0.000 1.241 257 W CA 3.580 60.892 57.345 -0.054 0.000 1.264 257 W CB -1.102 28.289 29.460 -0.115 0.000 1.154 257 W HN 0.658 nan 8.180 nan 0.000 0.483 258 T N -1.574 113.168 114.554 0.313 0.000 3.113 258 T HA 0.272 4.621 4.350 -0.001 0.000 0.256 258 T C 1.701 176.470 174.700 0.116 0.000 1.131 258 T CA 0.831 63.038 62.100 0.177 0.000 1.074 258 T CB -0.380 68.503 68.868 0.025 0.000 0.944 258 T HN 0.101 nan 8.240 nan 0.000 0.516 259 A N 1.739 124.620 122.820 0.101 0.000 2.238 259 A HA 0.334 4.653 4.320 -0.001 0.000 0.208 259 A C 1.224 178.841 177.584 0.056 0.000 1.177 259 A CA -0.267 51.808 52.037 0.062 0.000 0.804 259 A CB -0.331 18.697 19.000 0.047 0.000 0.823 259 A HN 0.795 nan 8.150 nan 0.000 0.482 260 R N 0.000 120.543 120.500 0.071 0.000 2.786 260 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 260 R CA 0.000 56.130 56.100 0.050 0.000 0.921 260 R CB 0.000 30.316 30.300 0.026 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535