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 3hor_1_A DATA FIRST_RESID 43 DATA SEQUENCE KIQQNTFTRW CNEHLKCVSK RIANLQTDLS DGLRLIALLE VLSQKKMHRK DATA SEQUENCE HNQRPTFRQM QLENVSVALE FLDRESIKLV SIDSKAIVDG NLKLILGLIW DATA SEQUENCE TLILHYSISM PXXXXXXXXX XXXQTPKQRL LGWIQNKLPQ LPITNFSRDW DATA SEQUENCE QSGRALGALV DSCAPGLCPD WDSWDASKPV TNAREAMQQA DDWLGIPQVI DATA SEQUENCE TPEEIVDPNV DEHSVMTYLS QF 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 43 K HA 0.000 nan 4.320 nan 0.000 0.191 43 K C 0.000 176.548 176.600 -0.086 0.000 0.988 43 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 43 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 44 I N 2.346 122.862 120.570 -0.090 0.000 2.163 44 I HA -0.336 3.830 4.170 -0.005 0.000 0.243 44 I C 2.576 178.585 176.117 -0.180 0.000 1.085 44 I CA 1.731 62.969 61.300 -0.102 0.000 1.347 44 I CB -0.131 37.820 38.000 -0.081 0.000 1.044 44 I HN 0.324 nan 8.210 nan 0.000 0.408 45 Q N 0.731 120.368 119.800 -0.271 0.000 2.135 45 Q HA -0.310 4.027 4.340 -0.005 0.000 0.204 45 Q C 2.222 177.834 176.000 -0.646 0.000 0.981 45 Q CA 1.971 57.439 55.803 -0.558 0.000 0.856 45 Q CB -0.079 28.300 28.738 -0.597 0.000 0.902 45 Q HN 0.564 nan 8.270 nan 0.000 0.425 46 Q N -0.206 119.402 119.800 -0.319 0.000 2.020 46 Q HA -0.173 4.164 4.340 -0.005 0.000 0.198 46 Q C 1.750 177.720 176.000 -0.049 0.000 0.974 46 Q CA 1.466 57.179 55.803 -0.149 0.000 0.829 46 Q CB -0.017 28.683 28.738 -0.063 0.000 0.894 46 Q HN 0.429 nan 8.270 nan 0.000 0.433 47 N N 0.025 118.696 118.700 -0.049 0.000 2.060 47 N HA -0.164 4.573 4.740 -0.005 0.000 0.195 47 N C 1.786 177.328 175.510 0.053 0.000 1.028 47 N CA 2.083 55.136 53.050 0.006 0.000 0.861 47 N CB -0.754 37.727 38.487 -0.010 0.000 1.029 47 N HN 0.308 nan 8.380 nan 0.000 0.428 48 T N 1.368 115.929 114.554 0.012 0.000 2.674 48 T HA -0.054 4.293 4.350 -0.005 0.000 0.265 48 T C 1.637 176.545 174.700 0.346 0.000 1.039 48 T CA 0.801 62.974 62.100 0.122 0.000 1.150 48 T CB -0.324 68.570 68.868 0.044 0.000 0.864 48 T HN 0.087 nan 8.240 nan 0.000 0.427 49 F N 1.842 121.875 119.950 0.138 0.000 2.202 49 F HA -0.075 4.449 4.527 -0.005 0.000 0.301 49 F C 2.762 178.722 175.800 0.266 0.000 1.082 49 F CA 0.527 58.640 58.000 0.189 0.000 1.313 49 F CB -1.845 37.228 39.000 0.122 0.000 1.024 49 F HN 0.153 nan 8.300 nan 0.000 0.495 50 T N 0.186 114.960 114.554 0.367 0.000 2.668 50 T HA -0.147 4.200 4.350 -0.005 0.000 0.262 50 T C 2.190 177.032 174.700 0.237 0.000 1.045 50 T CA 1.261 63.511 62.100 0.250 0.000 1.152 50 T CB -0.155 68.804 68.868 0.151 0.000 0.864 50 T HN 0.146 nan 8.240 nan 0.000 0.419 51 R N -0.364 120.264 120.500 0.214 0.000 2.119 51 R HA -0.186 4.151 4.340 -0.005 0.000 0.246 51 R C 2.258 178.690 176.300 0.221 0.000 1.146 51 R CA 1.894 58.100 56.100 0.176 0.000 0.962 51 R CB -0.589 29.805 30.300 0.156 0.000 0.863 51 R HN 0.492 nan 8.270 nan 0.000 0.442 52 W N 1.157 122.544 121.300 0.145 0.000 2.353 52 W HA -0.256 4.403 4.660 -0.003 0.000 0.319 52 W C 2.343 178.983 176.519 0.201 0.000 1.207 52 W CA 1.285 58.729 57.345 0.164 0.000 1.291 52 W CB -0.734 28.856 29.460 0.217 0.000 1.159 52 W HN 0.029 nan 8.180 nan 0.000 0.478 53 C N 1.160 120.694 119.300 0.391 0.000 2.363 53 C HA -0.316 4.141 4.460 -0.005 0.000 0.274 53 C C 2.523 177.507 174.990 -0.010 0.000 1.183 53 C CA 1.836 60.939 59.018 0.141 0.000 1.771 53 C CB -1.649 26.226 27.740 0.224 0.000 2.059 53 C HN 0.465 nan 8.230 nan 0.000 0.455 54 N N 0.250 118.962 118.700 0.021 0.000 2.205 54 N HA -0.126 4.611 4.740 -0.005 0.000 0.186 54 N C 1.612 177.057 175.510 -0.107 0.000 1.015 54 N CA 1.159 54.192 53.050 -0.028 0.000 0.862 54 N CB -0.504 37.985 38.487 0.004 0.000 0.986 54 N HN 0.575 nan 8.380 nan 0.000 0.429 55 E N 0.300 120.387 120.200 -0.188 0.000 2.077 55 E HA -0.115 4.232 4.350 -0.005 0.000 0.193 55 E C 1.616 177.951 176.600 -0.443 0.000 0.989 55 E CA 1.223 57.422 56.400 -0.334 0.000 0.800 55 E CB -0.091 29.330 29.700 -0.465 0.000 0.746 55 E HN 0.530 nan 8.360 nan 0.000 0.452 56 H N -0.852 117.998 119.070 -0.366 0.000 2.482 56 H HA 0.067 4.619 4.556 -0.007 0.000 0.286 56 H C 1.820 177.009 175.328 -0.233 0.000 1.017 56 H CA 0.801 56.641 56.048 -0.346 0.000 1.322 56 H CB 0.212 29.673 29.762 -0.502 0.000 1.426 56 H HN 0.196 nan 8.280 nan 0.000 0.546 57 L N 0.669 121.840 121.223 -0.086 0.000 2.554 57 L HA -0.042 4.295 4.340 -0.005 0.000 0.226 57 L C 2.144 178.968 176.870 -0.076 0.000 1.137 57 L CA 0.365 55.160 54.840 -0.075 0.000 0.863 57 L CB -0.055 41.970 42.059 -0.058 0.000 0.985 57 L HN 0.116 nan 8.230 nan 0.000 0.451 58 K N -0.258 120.085 120.400 -0.095 0.000 2.097 58 K HA -0.128 4.189 4.320 -0.005 0.000 0.206 58 K C 1.832 178.386 176.600 -0.077 0.000 1.049 58 K CA 1.218 57.454 56.287 -0.085 0.000 0.933 58 K CB -0.225 32.216 32.500 -0.099 0.000 0.717 58 K HN 0.353 nan 8.250 nan 0.000 0.442 59 C N 0.676 119.924 119.300 -0.086 0.000 2.503 59 C HA 0.039 4.496 4.460 -0.005 0.000 0.285 59 C C 1.580 176.534 174.990 -0.061 0.000 1.473 59 C CA 0.236 59.210 59.018 -0.073 0.000 1.708 59 C CB -0.917 26.777 27.740 -0.077 0.000 1.638 59 C HN 0.203 nan 8.230 nan 0.000 0.585 60 V N -0.607 119.272 119.914 -0.059 0.000 3.432 60 V HA 0.133 4.249 4.120 -0.005 0.000 0.290 60 V C 0.677 176.745 176.094 -0.044 0.000 1.591 60 V CA 0.433 62.702 62.300 -0.051 0.000 1.069 60 V CB -0.056 31.733 31.823 -0.057 0.000 0.892 60 V HN 0.471 nan 8.190 nan 0.000 0.436 61 S N 1.135 116.808 115.700 -0.045 0.000 3.783 61 S HA -0.166 4.301 4.470 -0.005 0.000 0.360 61 S C -0.122 174.456 174.600 -0.036 0.000 1.006 61 S CA 0.949 59.126 58.200 -0.039 0.000 1.115 61 S CB -1.046 62.133 63.200 -0.033 0.000 0.893 61 S HN 0.745 nan 8.310 nan 0.000 0.475 62 K N 0.166 120.542 120.400 -0.040 0.000 2.443 62 K HA 0.751 5.068 4.320 -0.005 0.000 0.251 62 K C -0.134 176.447 176.600 -0.032 0.000 0.972 62 K CA -0.970 55.296 56.287 -0.034 0.000 0.833 62 K CB 2.307 34.785 32.500 -0.038 0.000 1.317 62 K HN 0.213 nan 8.250 nan 0.000 0.441 63 R N 2.147 122.634 120.500 -0.022 0.000 2.522 63 R HA 0.368 4.705 4.340 -0.005 0.000 0.283 63 R C -1.228 175.070 176.300 -0.003 0.000 1.074 63 R CA -0.502 55.590 56.100 -0.013 0.000 0.925 63 R CB 1.140 31.432 30.300 -0.013 0.000 1.205 63 R HN 0.611 nan 8.270 nan 0.000 0.436 64 I N 3.856 124.432 120.570 0.010 0.000 2.474 64 I HA 0.212 4.379 4.170 -0.005 0.000 0.287 64 I C 0.907 177.039 176.117 0.024 0.000 1.048 64 I CA 0.041 61.355 61.300 0.023 0.000 1.383 64 I CB 1.784 39.811 38.000 0.045 0.000 1.412 64 I HN 0.841 nan 8.210 nan 0.000 0.531 65 A N 4.925 127.757 122.820 0.020 0.000 1.970 65 A HA 0.145 4.462 4.320 -0.005 0.000 0.204 65 A C 0.719 178.318 177.584 0.024 0.000 1.325 65 A CA 0.415 52.463 52.037 0.018 0.000 0.767 65 A CB 0.129 19.135 19.000 0.010 0.000 0.949 65 A HN 0.670 nan 8.150 nan 0.000 0.481 66 N N 0.077 118.791 118.700 0.024 0.000 2.491 66 N HA 0.329 5.066 4.740 -0.005 0.000 0.274 66 N C -0.109 175.421 175.510 0.034 0.000 1.023 66 N CA -0.555 52.511 53.050 0.026 0.000 0.902 66 N CB 1.416 39.913 38.487 0.017 0.000 1.267 66 N HN 0.006 nan 8.380 nan 0.000 0.503 67 L N 3.305 124.557 121.223 0.048 0.000 2.362 67 L HA 0.073 4.409 4.340 -0.005 0.000 0.219 67 L C 1.941 178.842 176.870 0.051 0.000 1.134 67 L CA 1.619 56.497 54.840 0.063 0.000 0.807 67 L CB -0.512 41.603 42.059 0.093 0.000 0.927 67 L HN 0.780 nan 8.230 nan 0.000 0.447 68 Q N -1.458 118.364 119.800 0.038 0.000 2.172 68 Q HA -0.137 4.200 4.340 -0.005 0.000 0.200 68 Q C 1.669 177.684 176.000 0.024 0.000 0.964 68 Q CA 1.979 57.800 55.803 0.031 0.000 0.855 68 Q CB 0.138 28.889 28.738 0.023 0.000 0.918 68 Q HN 0.637 nan 8.270 nan 0.000 0.444 69 T N -3.498 111.068 114.554 0.021 0.000 3.026 69 T HA 0.076 4.423 4.350 -0.005 0.000 0.245 69 T C 0.981 175.688 174.700 0.011 0.000 1.004 69 T CA 0.381 62.489 62.100 0.014 0.000 1.069 69 T CB -0.133 68.740 68.868 0.009 0.000 1.005 69 T HN 0.061 nan 8.240 nan 0.000 0.472 70 D N 1.257 121.666 120.400 0.014 0.000 2.371 70 D HA 0.143 4.780 4.640 -0.005 0.000 0.221 70 D C 1.398 177.701 176.300 0.005 0.000 0.986 70 D CA 0.454 54.459 54.000 0.008 0.000 0.899 70 D CB -0.047 40.760 40.800 0.011 0.000 0.902 70 D HN 0.387 nan 8.370 nan 0.000 0.530 71 L N -0.346 120.883 121.223 0.011 0.000 2.693 71 L HA 0.144 4.481 4.340 -0.005 0.000 0.235 71 L C 1.688 178.558 176.870 -0.000 0.000 1.127 71 L CA 0.058 54.901 54.840 0.005 0.000 0.914 71 L CB 0.396 42.467 42.059 0.020 0.000 1.193 71 L HN -0.148 nan 8.230 nan 0.000 0.502 72 S N 0.319 116.020 115.700 0.002 0.000 2.446 72 S HA -0.098 4.368 4.470 -0.005 0.000 0.225 72 S C 1.266 175.865 174.600 -0.001 0.000 1.016 72 S CA 1.102 59.304 58.200 0.004 0.000 0.943 72 S CB -0.057 63.148 63.200 0.008 0.000 0.786 72 S HN 0.604 nan 8.310 nan 0.000 0.508 73 D N 0.226 120.621 120.400 -0.010 0.000 2.349 73 D HA 0.235 4.871 4.640 -0.005 0.000 0.224 73 D C 1.342 177.628 176.300 -0.023 0.000 1.029 73 D CA 0.739 54.733 54.000 -0.011 0.000 0.879 73 D CB -0.595 40.195 40.800 -0.016 0.000 0.906 73 D HN 0.316 nan 8.370 nan 0.000 0.528 74 G N 0.382 109.161 108.800 -0.034 0.000 2.328 74 G HA2 -0.411 3.546 3.960 -0.005 0.000 0.256 74 G HA3 -0.411 3.546 3.960 -0.005 0.000 0.256 74 G C 1.088 175.915 174.900 -0.122 0.000 1.014 74 G CA 0.549 45.608 45.100 -0.067 0.000 0.620 74 G HN 0.421 nan 8.290 nan 0.000 0.530 75 L N -0.345 120.816 121.223 -0.103 0.000 1.994 75 L HA -0.031 4.306 4.340 -0.005 0.000 0.208 75 L C 3.125 179.923 176.870 -0.120 0.000 1.071 75 L CA 2.153 56.916 54.840 -0.128 0.000 0.745 75 L CB -0.486 41.542 42.059 -0.052 0.000 0.892 75 L HN 0.251 nan 8.230 nan 0.000 0.431 76 R N -0.498 119.957 120.500 -0.076 0.000 2.115 76 R HA -0.140 4.197 4.340 -0.005 0.000 0.230 76 R C 2.160 178.414 176.300 -0.076 0.000 1.111 76 R CA 0.851 56.912 56.100 -0.066 0.000 0.976 76 R CB -0.373 29.905 30.300 -0.037 0.000 0.870 76 R HN 0.185 nan 8.270 nan 0.000 0.445 77 L N 1.140 122.318 121.223 -0.075 0.000 2.046 77 L HA -0.127 4.210 4.340 -0.005 0.000 0.208 77 L C 1.830 178.628 176.870 -0.119 0.000 1.077 77 L CA 1.701 56.499 54.840 -0.071 0.000 0.747 77 L CB -0.264 41.765 42.059 -0.051 0.000 0.896 77 L HN 0.121 nan 8.230 nan 0.000 0.432 78 I N -0.686 119.779 120.570 -0.174 0.000 2.439 78 I HA -0.191 3.975 4.170 -0.005 0.000 0.251 78 I C 2.499 178.479 176.117 -0.228 0.000 1.139 78 I CA 0.874 62.028 61.300 -0.244 0.000 1.438 78 I CB -0.456 37.316 38.000 -0.380 0.000 1.085 78 I HN 0.351 nan 8.210 nan 0.000 0.427 79 A N 0.792 123.506 122.820 -0.177 0.000 1.902 79 A HA -0.217 4.100 4.320 -0.005 0.000 0.217 79 A C 2.243 179.734 177.584 -0.155 0.000 1.181 79 A CA 1.461 53.412 52.037 -0.144 0.000 0.623 79 A CB -0.735 18.202 19.000 -0.105 0.000 0.818 79 A HN 0.390 nan 8.150 nan 0.000 0.443 80 L N -0.376 120.757 121.223 -0.149 0.000 2.093 80 L HA -0.063 4.274 4.340 -0.005 0.000 0.208 80 L C 2.235 178.964 176.870 -0.234 0.000 1.085 80 L CA 1.538 56.274 54.840 -0.174 0.000 0.755 80 L CB -0.336 41.646 42.059 -0.128 0.000 0.904 80 L HN 0.387 nan 8.230 nan 0.000 0.435 81 L N -0.726 120.370 121.223 -0.212 0.000 2.056 81 L HA -0.187 4.149 4.340 -0.005 0.000 0.207 81 L C 2.547 179.247 176.870 -0.283 0.000 1.078 81 L CA 1.489 56.189 54.840 -0.233 0.000 0.749 81 L CB -0.600 41.348 42.059 -0.184 0.000 0.901 81 L HN 0.332 nan 8.230 nan 0.000 0.433 82 E N -0.394 119.628 120.200 -0.297 0.000 2.085 82 E HA -0.204 4.142 4.350 -0.005 0.000 0.194 82 E C 2.251 178.752 176.600 -0.166 0.000 0.994 82 E CA 1.392 57.645 56.400 -0.246 0.000 0.801 82 E CB -0.091 29.483 29.700 -0.211 0.000 0.743 82 E HN 0.268 nan 8.360 nan 0.000 0.453 83 V N 1.431 121.241 119.914 -0.173 0.000 2.295 83 V HA -0.257 3.859 4.120 -0.005 0.000 0.246 83 V C 2.322 178.305 176.094 -0.185 0.000 1.049 83 V CA 1.475 63.688 62.300 -0.145 0.000 1.024 83 V CB -0.449 31.298 31.823 -0.127 0.000 0.648 83 V HN 0.238 nan 8.190 nan 0.000 0.447 84 L N 0.746 121.764 121.223 -0.340 0.000 1.976 84 L HA -0.172 4.165 4.340 -0.005 0.000 0.209 84 L C 2.738 179.380 176.870 -0.380 0.000 1.071 84 L CA 2.150 56.670 54.840 -0.534 0.000 0.746 84 L CB -0.783 40.660 42.059 -1.027 0.000 0.890 84 L HN 0.545 nan 8.230 nan 0.000 0.432 85 S N -1.590 113.945 115.700 -0.274 0.000 2.453 85 S HA -0.185 4.282 4.470 -0.005 0.000 0.231 85 S C 1.231 175.913 174.600 0.137 0.000 1.005 85 S CA 0.497 58.786 58.200 0.150 0.000 0.949 85 S CB -0.042 63.423 63.200 0.443 0.000 0.774 85 S HN 0.500 nan 8.310 nan 0.000 0.510 86 Q N -0.452 119.364 119.800 0.027 0.000 2.406 86 Q HA -0.165 4.172 4.340 -0.005 0.000 0.236 86 Q C -0.426 175.608 176.000 0.057 0.000 0.799 86 Q CA 1.438 57.257 55.803 0.027 0.000 1.286 86 Q CB -1.755 27.008 28.738 0.041 0.000 1.615 86 Q HN 0.748 nan 8.270 nan 0.000 0.621 87 K N 0.115 120.575 120.400 0.100 0.000 2.416 87 K HA 0.525 4.842 4.320 -0.005 0.000 0.244 87 K C 0.346 176.951 176.600 0.009 0.000 1.044 87 K CA -0.818 55.541 56.287 0.120 0.000 0.972 87 K CB 0.952 33.634 32.500 0.304 0.000 1.286 87 K HN -0.207 nan 8.250 nan 0.000 0.500 88 K N 0.768 121.182 120.400 0.023 0.000 2.238 88 K HA 0.374 4.691 4.320 -0.005 0.000 0.239 88 K C 0.034 176.597 176.600 -0.062 0.000 0.987 88 K CA -0.819 55.437 56.287 -0.051 0.000 0.857 88 K CB 1.088 33.584 32.500 -0.006 0.000 1.154 88 K HN 0.428 nan 8.250 nan 0.000 0.439 89 M N 2.543 122.064 119.600 -0.132 0.000 2.240 89 M HA -0.033 4.444 4.480 -0.005 0.000 0.317 89 M C 1.863 178.240 176.300 0.128 0.000 1.087 89 M CA 0.502 55.755 55.300 -0.079 0.000 1.176 89 M CB -0.151 32.379 32.600 -0.117 0.000 1.439 89 M HN 0.643 nan 8.290 nan 0.000 0.452 90 H N 1.592 120.760 119.070 0.164 0.000 2.363 90 H HA 0.088 4.641 4.556 -0.006 0.000 0.301 90 H C 0.081 175.460 175.328 0.085 0.000 1.074 90 H CA 0.860 56.995 56.048 0.145 0.000 1.354 90 H CB -0.045 29.819 29.762 0.169 0.000 1.397 90 H HN 0.494 nan 8.280 nan 0.000 0.516 91 R N 0.555 120.806 120.500 -0.416 0.000 2.856 91 R HA 0.571 4.908 4.340 -0.005 0.000 0.258 91 R C 0.078 176.300 176.300 -0.131 0.000 1.066 91 R CA -0.380 55.585 56.100 -0.225 0.000 1.045 91 R CB 0.803 30.946 30.300 -0.263 0.000 1.178 91 R HN 0.282 nan 8.270 nan 0.000 0.499 92 K N 1.425 121.776 120.400 -0.081 0.000 2.237 92 K HA 0.177 4.494 4.320 -0.005 0.000 0.270 92 K C -0.265 176.309 176.600 -0.044 0.000 1.015 92 K CA -0.254 55.985 56.287 -0.080 0.000 0.949 92 K CB 0.102 32.547 32.500 -0.092 0.000 0.976 92 K HN 0.901 nan 8.250 nan 0.000 0.472 93 H N -0.887 118.137 119.070 -0.076 0.000 2.797 93 H HA 0.440 4.992 4.556 -0.006 0.000 0.362 93 H C -1.097 174.205 175.328 -0.043 0.000 1.183 93 H CA -1.022 54.988 56.048 -0.063 0.000 1.197 93 H CB 1.230 30.950 29.762 -0.071 0.000 1.835 93 H HN 0.595 nan 8.280 nan 0.000 0.567 94 N N 1.594 120.347 118.700 0.088 0.000 2.442 94 N HA 0.006 4.743 4.740 -0.005 0.000 0.265 94 N C 0.584 176.152 175.510 0.096 0.000 1.138 94 N CA 0.008 53.075 53.050 0.030 0.000 0.956 94 N CB 1.850 40.370 38.487 0.055 0.000 1.067 94 N HN 0.609 nan 8.380 nan 0.000 0.474 95 Q N 1.327 121.101 119.800 -0.042 0.000 2.389 95 Q HA 0.068 4.405 4.340 -0.005 0.000 0.204 95 Q C -0.085 175.930 176.000 0.026 0.000 0.944 95 Q CA 0.839 56.644 55.803 0.002 0.000 0.908 95 Q CB 0.387 29.077 28.738 -0.080 0.000 1.002 95 Q HN 0.308 nan 8.270 nan 0.000 0.493 96 R N 1.157 121.662 120.500 0.008 0.000 2.547 96 R HA 0.224 4.561 4.340 -0.005 0.000 0.280 96 R C -2.578 173.716 176.300 -0.009 0.000 1.630 96 R CA -1.502 54.593 56.100 -0.008 0.000 1.470 96 R CB 1.129 31.416 30.300 -0.022 0.000 1.178 96 R HN -0.085 nan 8.270 nan 0.000 0.591 97 P HA 0.078 nan 4.420 nan 0.000 0.237 97 P C 0.250 177.511 177.300 -0.064 0.000 1.788 97 P CA -0.008 63.091 63.100 -0.002 0.000 1.061 97 P CB 0.683 32.390 31.700 0.011 0.000 1.967 98 T N -0.709 113.767 114.554 -0.130 0.000 2.857 98 T HA -0.004 4.343 4.350 -0.005 0.000 0.266 98 T C 0.625 174.998 174.700 -0.544 0.000 1.048 98 T CA 1.240 63.117 62.100 -0.371 0.000 1.139 98 T CB -0.400 68.157 68.868 -0.518 0.000 0.874 98 T HN 0.101 nan 8.240 nan 0.000 0.455 99 F N -0.077 119.876 119.950 0.005 0.000 2.585 99 F HA 0.565 5.089 4.527 -0.006 0.000 0.350 99 F C 1.783 177.587 175.800 0.006 0.000 1.074 99 F CA -1.453 56.550 58.000 0.005 0.000 1.032 99 F CB 0.947 39.949 39.000 0.004 0.000 1.330 99 F HN -0.415 nan 8.300 nan 0.000 0.495 100 R N -0.275 120.364 120.500 0.231 0.000 2.075 100 R HA -0.155 4.181 4.340 -0.005 0.000 0.232 100 R C 1.916 178.271 176.300 0.091 0.000 1.126 100 R CA 1.495 57.666 56.100 0.118 0.000 0.963 100 R CB -0.336 30.021 30.300 0.095 0.000 0.858 100 R HN 0.687 nan 8.270 nan 0.000 0.435 101 Q N 0.360 120.218 119.800 0.096 0.000 2.135 101 Q HA -0.157 4.180 4.340 -0.005 0.000 0.204 101 Q C 2.005 178.044 176.000 0.064 0.000 0.981 101 Q CA 1.675 57.517 55.803 0.065 0.000 0.856 101 Q CB 0.071 28.841 28.738 0.053 0.000 0.902 101 Q HN 0.310 nan 8.270 nan 0.000 0.425 102 M N -0.592 119.058 119.600 0.084 0.000 2.200 102 M HA -0.169 4.307 4.480 -0.005 0.000 0.265 102 M C 1.979 178.311 176.300 0.054 0.000 1.066 102 M CA 1.366 56.707 55.300 0.069 0.000 1.127 102 M CB 0.034 32.682 32.600 0.079 0.000 1.379 102 M HN 0.156 nan 8.290 nan 0.000 0.420 103 Q N 0.303 120.133 119.800 0.050 0.000 2.170 103 Q HA -0.123 4.214 4.340 -0.005 0.000 0.203 103 Q C 1.990 178.007 176.000 0.028 0.000 0.976 103 Q CA 1.128 56.950 55.803 0.032 0.000 0.858 103 Q CB -0.223 28.532 28.738 0.027 0.000 0.907 103 Q HN 0.521 nan 8.270 nan 0.000 0.433 104 L N 0.303 121.548 121.223 0.036 0.000 2.131 104 L HA -0.134 4.203 4.340 -0.005 0.000 0.206 104 L C 2.117 179.006 176.870 0.032 0.000 1.087 104 L CA 0.993 55.852 54.840 0.032 0.000 0.767 104 L CB -0.147 41.932 42.059 0.033 0.000 0.917 104 L HN 0.185 nan 8.230 nan 0.000 0.441 105 E N -0.057 120.164 120.200 0.036 0.000 2.077 105 E HA -0.198 4.149 4.350 -0.005 0.000 0.193 105 E C 1.845 178.465 176.600 0.033 0.000 0.989 105 E CA 1.140 57.561 56.400 0.036 0.000 0.800 105 E CB -0.039 29.684 29.700 0.038 0.000 0.746 105 E HN 0.425 nan 8.360 nan 0.000 0.452 106 N N 0.452 119.170 118.700 0.030 0.000 2.013 106 N HA -0.150 4.587 4.740 -0.005 0.000 0.195 106 N C 1.917 177.418 175.510 -0.016 0.000 1.051 106 N CA 1.128 54.180 53.050 0.004 0.000 0.851 106 N CB -0.701 37.781 38.487 -0.010 0.000 1.044 106 N HN -0.031 nan 8.380 nan 0.000 0.422 107 V N 0.681 120.592 119.914 -0.004 0.000 2.546 107 V HA -0.194 3.923 4.120 -0.005 0.000 0.254 107 V C 2.115 178.226 176.094 0.028 0.000 1.076 107 V CA 1.593 63.896 62.300 0.004 0.000 1.087 107 V CB -0.609 31.221 31.823 0.012 0.000 0.674 107 V HN 0.285 nan 8.190 nan 0.000 0.470 108 S N -0.719 115.003 115.700 0.037 0.000 2.414 108 S HA -0.075 4.392 4.470 -0.005 0.000 0.227 108 S C 1.996 176.653 174.600 0.094 0.000 1.022 108 S CA 0.978 59.213 58.200 0.059 0.000 0.958 108 S CB 0.155 63.386 63.200 0.052 0.000 0.797 108 S HN 0.401 nan 8.310 nan 0.000 0.493 109 V N 2.221 122.174 119.914 0.064 0.000 2.287 109 V HA -0.245 3.872 4.120 -0.005 0.000 0.248 109 V C 2.668 178.876 176.094 0.190 0.000 1.053 109 V CA 1.871 64.209 62.300 0.062 0.000 1.027 109 V CB -1.154 30.642 31.823 -0.045 0.000 0.646 109 V HN 0.539 nan 8.190 nan 0.000 0.447 110 A N -0.375 122.499 122.820 0.091 0.000 1.877 110 A HA -0.153 4.164 4.320 -0.005 0.000 0.216 110 A C 2.119 179.808 177.584 0.175 0.000 1.186 110 A CA 1.825 53.924 52.037 0.102 0.000 0.620 110 A CB -0.533 18.477 19.000 0.015 0.000 0.822 110 A HN 0.529 nan 8.150 nan 0.000 0.443 111 L N -0.987 120.312 121.223 0.126 0.000 2.478 111 L HA -0.046 4.291 4.340 -0.005 0.000 0.223 111 L C 2.220 179.144 176.870 0.090 0.000 1.140 111 L CA 0.624 55.520 54.840 0.093 0.000 0.842 111 L CB -0.336 41.758 42.059 0.058 0.000 0.953 111 L HN 0.473 nan 8.230 nan 0.000 0.452 112 E N -0.205 120.089 120.200 0.156 0.000 2.086 112 E HA -0.156 4.191 4.350 -0.005 0.000 0.190 112 E C 1.901 178.455 176.600 -0.076 0.000 0.975 112 E CA 0.704 57.147 56.400 0.072 0.000 0.813 112 E CB -0.001 29.843 29.700 0.239 0.000 0.768 112 E HN 0.307 nan 8.360 nan 0.000 0.457 113 F N 1.360 121.278 119.950 -0.054 0.000 2.095 113 F HA -0.236 4.288 4.527 -0.005 0.000 0.298 113 F C 1.898 177.650 175.800 -0.080 0.000 1.104 113 F CA 1.017 58.956 58.000 -0.101 0.000 1.232 113 F CB -0.090 38.975 39.000 0.108 0.000 0.987 113 F HN -0.024 nan 8.300 nan 0.000 0.475 114 L N 0.835 122.107 121.223 0.081 0.000 2.043 114 L HA -0.250 4.087 4.340 -0.005 0.000 0.212 114 L C 2.017 178.781 176.870 -0.175 0.000 1.075 114 L CA 2.463 57.283 54.840 -0.033 0.000 0.752 114 L CB -1.151 40.920 42.059 0.021 0.000 0.891 114 L HN 0.457 nan 8.230 nan 0.000 0.432 115 D N -2.449 117.861 120.400 -0.151 0.000 2.360 115 D HA -0.085 4.552 4.640 -0.005 0.000 0.210 115 D C 2.094 178.273 176.300 -0.201 0.000 1.047 115 D CA 0.193 54.098 54.000 -0.159 0.000 0.854 115 D CB -0.251 40.490 40.800 -0.099 0.000 0.936 115 D HN 0.150 nan 8.370 nan 0.000 0.514 116 R N 0.186 120.517 120.500 -0.282 0.000 2.236 116 R HA 0.037 4.374 4.340 -0.005 0.000 0.208 116 R C 0.759 176.847 176.300 -0.353 0.000 1.036 116 R CA 0.677 56.585 56.100 -0.321 0.000 1.001 116 R CB 0.220 30.260 30.300 -0.434 0.000 0.896 116 R HN 0.081 nan 8.270 nan 0.000 0.464 117 E N -0.263 119.683 120.200 -0.423 0.000 2.474 117 E HA 0.077 4.423 4.350 -0.005 0.000 0.195 117 E C 0.009 176.457 176.600 -0.254 0.000 1.039 117 E CA 0.055 56.230 56.400 -0.376 0.000 0.881 117 E CB 0.809 30.224 29.700 -0.476 0.000 0.970 117 E HN 0.096 nan 8.360 nan 0.000 0.486 118 S N 0.257 115.827 115.700 -0.217 0.000 3.490 118 S HA -0.194 4.272 4.470 -0.005 0.000 0.301 118 S C 0.457 174.950 174.600 -0.178 0.000 1.233 118 S CA 0.314 58.420 58.200 -0.156 0.000 0.914 118 S CB -1.710 61.426 63.200 -0.107 0.000 1.047 118 S HN 0.337 nan 8.310 nan 0.000 0.602 119 I N 2.063 122.467 120.570 -0.277 0.000 2.347 119 I HA 0.099 4.266 4.170 -0.005 0.000 0.294 119 I C 0.700 176.704 176.117 -0.187 0.000 1.090 119 I CA 0.037 61.130 61.300 -0.344 0.000 1.314 119 I CB 0.494 38.171 38.000 -0.538 0.000 1.423 119 I HN 0.153 nan 8.210 nan 0.000 0.503 120 K N 5.967 126.292 120.400 -0.124 0.000 2.489 120 K HA 0.171 4.487 4.320 -0.005 0.000 0.278 120 K C -1.023 175.537 176.600 -0.067 0.000 1.000 120 K CA -0.202 56.039 56.287 -0.076 0.000 1.012 120 K CB 0.606 33.079 32.500 -0.046 0.000 0.903 120 K HN 0.336 nan 8.250 nan 0.000 0.485 121 L N 5.092 126.289 121.223 -0.045 0.000 2.365 121 L HA 0.361 4.698 4.340 -0.005 0.000 0.273 121 L C -1.297 175.569 176.870 -0.007 0.000 1.000 121 L CA -0.690 54.134 54.840 -0.027 0.000 0.819 121 L CB 2.036 44.080 42.059 -0.024 0.000 1.284 121 L HN 0.453 nan 8.230 nan 0.000 0.418 122 V N 1.851 121.769 119.914 0.007 0.000 2.284 122 V HA 0.544 4.661 4.120 -0.005 0.000 0.274 122 V C 0.578 176.683 176.094 0.020 0.000 1.023 122 V CA 0.190 62.500 62.300 0.017 0.000 0.808 122 V CB 0.317 32.158 31.823 0.031 0.000 1.035 122 V HN 0.995 nan 8.190 nan 0.000 0.445 123 S N 3.232 118.941 115.700 0.015 0.000 3.228 123 S HA -0.177 4.290 4.470 -0.005 0.000 0.282 123 S C -0.080 174.530 174.600 0.018 0.000 1.286 123 S CA 1.107 59.317 58.200 0.016 0.000 1.066 123 S CB -1.476 61.735 63.200 0.018 0.000 1.277 123 S HN 0.878 nan 8.310 nan 0.000 0.661 124 I N 3.178 123.758 120.570 0.018 0.000 2.396 124 I HA 0.509 4.676 4.170 -0.005 0.000 0.292 124 I C 0.097 176.226 176.117 0.019 0.000 0.999 124 I CA -0.131 61.181 61.300 0.020 0.000 1.310 124 I CB 1.376 39.390 38.000 0.023 0.000 1.404 124 I HN 0.397 nan 8.210 nan 0.000 0.496 125 D N 2.738 123.150 120.400 0.020 0.000 2.523 125 D HA 0.353 4.990 4.640 -0.005 0.000 0.236 125 D C 0.448 176.762 176.300 0.023 0.000 1.094 125 D CA -0.809 53.203 54.000 0.021 0.000 0.942 125 D CB 0.961 41.773 40.800 0.019 0.000 1.447 125 D HN 0.294 nan 8.370 nan 0.000 0.479 126 S N -0.018 115.697 115.700 0.024 0.000 2.359 126 S HA -0.215 4.251 4.470 -0.005 0.000 0.223 126 S C 2.232 176.846 174.600 0.023 0.000 1.039 126 S CA 2.382 60.597 58.200 0.025 0.000 1.042 126 S CB -1.020 62.197 63.200 0.027 0.000 0.915 126 S HN 0.809 nan 8.310 nan 0.000 0.439 127 K N 1.594 122.008 120.400 0.022 0.000 2.089 127 K HA 0.005 4.321 4.320 -0.005 0.000 0.210 127 K C 2.385 178.997 176.600 0.021 0.000 1.048 127 K CA 1.868 58.168 56.287 0.021 0.000 0.926 127 K CB -1.672 30.840 32.500 0.020 0.000 0.714 127 K HN 0.510 nan 8.250 nan 0.000 0.448 128 A N 0.621 123.454 122.820 0.021 0.000 1.927 128 A HA -0.089 4.227 4.320 -0.005 0.000 0.220 128 A C 2.497 180.095 177.584 0.023 0.000 1.185 128 A CA 1.958 54.008 52.037 0.022 0.000 0.639 128 A CB -0.383 18.631 19.000 0.023 0.000 0.820 128 A HN 0.577 nan 8.150 nan 0.000 0.451 129 I N -1.240 119.344 120.570 0.023 0.000 2.339 129 I HA -0.105 4.062 4.170 -0.005 0.000 0.245 129 I C 2.254 178.383 176.117 0.020 0.000 1.096 129 I CA 0.614 61.928 61.300 0.023 0.000 1.408 129 I CB -0.267 37.746 38.000 0.022 0.000 1.092 129 I HN 0.108 nan 8.210 nan 0.000 0.423 130 V N 0.727 120.653 119.914 0.020 0.000 2.469 130 V HA -0.281 3.835 4.120 -0.005 0.000 0.251 130 V C 1.289 177.395 176.094 0.020 0.000 1.064 130 V CA 1.791 64.103 62.300 0.019 0.000 1.066 130 V CB -0.626 31.210 31.823 0.023 0.000 0.667 130 V HN 0.405 nan 8.190 nan 0.000 0.461 131 D N -0.146 120.266 120.400 0.020 0.000 2.325 131 D HA 0.214 4.851 4.640 -0.005 0.000 0.225 131 D C 1.612 177.923 176.300 0.019 0.000 1.096 131 D CA 0.889 54.901 54.000 0.020 0.000 0.844 131 D CB 0.178 40.989 40.800 0.019 0.000 0.925 131 D HN 0.488 nan 8.370 nan 0.000 0.513 132 G N 2.322 111.134 108.800 0.019 0.000 2.273 132 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.280 132 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.280 132 G C 0.275 175.188 174.900 0.021 0.000 1.047 132 G CA -0.088 45.024 45.100 0.020 0.000 0.869 132 G HN 0.295 nan 8.290 nan 0.000 0.502 133 N N 0.357 119.070 118.700 0.022 0.000 2.549 133 N HA 0.217 4.954 4.740 -0.005 0.000 0.267 133 N C 1.636 177.161 175.510 0.026 0.000 1.182 133 N CA -0.356 52.707 53.050 0.022 0.000 1.019 133 N CB 0.375 38.874 38.487 0.021 0.000 1.380 133 N HN 0.253 nan 8.380 nan 0.000 0.505 134 L N 3.776 125.014 121.223 0.025 0.000 2.137 134 L HA -0.181 4.156 4.340 -0.005 0.000 0.213 134 L C 1.816 178.707 176.870 0.035 0.000 1.085 134 L CA 1.734 56.593 54.840 0.031 0.000 0.760 134 L CB -0.159 41.913 42.059 0.022 0.000 0.893 134 L HN 0.356 nan 8.230 nan 0.000 0.434 135 K N -0.708 119.706 120.400 0.025 0.000 2.007 135 K HA -0.018 4.299 4.320 -0.005 0.000 0.206 135 K C 1.992 178.613 176.600 0.035 0.000 1.047 135 K CA 1.350 57.650 56.287 0.022 0.000 0.937 135 K CB -0.793 31.713 32.500 0.010 0.000 0.718 135 K HN 0.269 nan 8.250 nan 0.000 0.438 136 L N 0.897 122.140 121.223 0.034 0.000 2.376 136 L HA 0.030 4.366 4.340 -0.005 0.000 0.219 136 L C 2.141 179.041 176.870 0.050 0.000 1.133 136 L CA 0.812 55.675 54.840 0.039 0.000 0.816 136 L CB -0.414 41.663 42.059 0.030 0.000 0.933 136 L HN 0.075 nan 8.230 nan 0.000 0.449 137 I N -1.173 119.431 120.570 0.055 0.000 2.233 137 I HA -0.248 3.918 4.170 -0.005 0.000 0.243 137 I C 2.169 178.348 176.117 0.103 0.000 1.093 137 I CA 1.057 62.398 61.300 0.068 0.000 1.380 137 I CB -0.143 37.896 38.000 0.064 0.000 1.067 137 I HN 0.182 nan 8.210 nan 0.000 0.413 138 L N 0.370 121.669 121.223 0.127 0.000 2.191 138 L HA -0.131 4.206 4.340 -0.005 0.000 0.212 138 L C 2.435 179.436 176.870 0.218 0.000 1.103 138 L CA 1.389 56.365 54.840 0.227 0.000 0.769 138 L CB -0.849 41.318 42.059 0.181 0.000 0.908 138 L HN 0.332 nan 8.230 nan 0.000 0.438 139 G N -0.704 108.173 108.800 0.128 0.000 2.551 139 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.216 139 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.216 139 G C 1.475 176.436 174.900 0.101 0.000 1.137 139 G CA -0.065 45.111 45.100 0.127 0.000 0.798 139 G HN 0.124 nan 8.290 nan 0.000 0.536 140 L N 1.152 122.414 121.223 0.065 0.000 1.988 140 L HA 0.030 4.366 4.340 -0.005 0.000 0.207 140 L C 2.595 179.457 176.870 -0.013 0.000 1.071 140 L CA 1.350 56.208 54.840 0.030 0.000 0.744 140 L CB -0.508 41.574 42.059 0.038 0.000 0.893 140 L HN 0.056 nan 8.230 nan 0.000 0.433 141 I N -0.738 119.820 120.570 -0.019 0.000 2.185 141 I HA -0.387 3.780 4.170 -0.005 0.000 0.246 141 I C 2.439 178.317 176.117 -0.398 0.000 1.088 141 I CA 1.619 62.833 61.300 -0.144 0.000 1.347 141 I CB -1.857 36.079 38.000 -0.107 0.000 1.041 141 I HN 0.631 nan 8.210 nan 0.000 0.415 142 W N 1.952 122.906 121.300 -0.576 0.000 2.358 142 W HA -0.247 4.411 4.660 -0.005 0.000 0.303 142 W C 2.302 178.627 176.519 -0.323 0.000 1.208 142 W CA 1.901 58.891 57.345 -0.591 0.000 1.274 142 W CB -0.253 29.010 29.460 -0.328 0.000 1.138 142 W HN 0.123 nan 8.180 nan 0.000 0.515 143 T N 2.116 116.516 114.554 -0.257 0.000 2.759 143 T HA -0.210 4.137 4.350 -0.005 0.000 0.269 143 T C 1.882 176.418 174.700 -0.274 0.000 1.042 143 T CA 1.808 63.747 62.100 -0.268 0.000 1.140 143 T CB -0.518 68.292 68.868 -0.097 0.000 0.864 143 T HN 0.164 nan 8.240 nan 0.000 0.455 144 L N -0.125 120.976 121.223 -0.204 0.000 2.131 144 L HA 0.080 4.417 4.340 -0.005 0.000 0.206 144 L C 2.397 179.200 176.870 -0.112 0.000 1.087 144 L CA 0.965 55.803 54.840 -0.003 0.000 0.767 144 L CB -0.518 41.601 42.059 0.100 0.000 0.917 144 L HN 0.249 nan 8.230 nan 0.000 0.441 145 I N -0.168 120.039 120.570 -0.606 0.000 2.252 145 I HA -0.299 3.868 4.170 -0.005 0.000 0.245 145 I C 2.488 178.207 176.117 -0.664 0.000 1.102 145 I CA 1.267 62.046 61.300 -0.869 0.000 1.385 145 I CB -0.153 37.067 38.000 -1.300 0.000 1.064 145 I HN 0.203 nan 8.210 nan 0.000 0.414 146 L N -0.155 120.538 121.223 -0.885 0.000 2.046 146 L HA -0.280 4.057 4.340 -0.005 0.000 0.208 146 L C 2.672 179.324 176.870 -0.364 0.000 1.077 146 L CA 1.644 56.054 54.840 -0.716 0.000 0.747 146 L CB -0.554 41.030 42.059 -0.791 0.000 0.896 146 L HN 0.371 nan 8.230 nan 0.000 0.432 147 H N -1.504 117.344 119.070 -0.370 0.000 2.294 147 H HA -0.154 4.399 4.556 -0.006 0.000 0.306 147 H C 2.006 177.147 175.328 -0.311 0.000 1.065 147 H CA 1.868 57.709 56.048 -0.345 0.000 1.343 147 H CB -0.115 29.395 29.762 -0.420 0.000 1.396 147 H HN 0.164 nan 8.280 nan 0.000 0.506 148 Y N -0.971 119.328 120.300 -0.002 0.000 2.337 148 Y HA 0.023 4.570 4.550 -0.005 0.000 0.293 148 Y C 2.901 178.786 175.900 -0.026 0.000 1.123 148 Y CA 1.146 59.250 58.100 0.006 0.000 1.201 148 Y CB 0.014 38.548 38.460 0.124 0.000 1.011 148 Y HN 0.219 nan 8.280 nan 0.000 0.545 149 S N -1.086 114.675 115.700 0.102 0.000 2.475 149 S HA 0.144 4.611 4.470 -0.005 0.000 0.224 149 S C 1.635 176.187 174.600 -0.081 0.000 1.042 149 S CA 0.524 58.768 58.200 0.073 0.000 0.935 149 S CB 0.017 63.298 63.200 0.136 0.000 0.801 149 S HN 0.307 nan 8.310 nan 0.000 0.509 150 I N -0.862 119.606 120.570 -0.171 0.000 3.136 150 I HA 0.195 4.361 4.170 -0.005 0.000 0.262 150 I C 1.570 177.579 176.117 -0.180 0.000 1.132 150 I CA 0.328 61.516 61.300 -0.187 0.000 1.450 150 I CB 0.010 37.877 38.000 -0.222 0.000 1.315 150 I HN 0.112 nan 8.210 nan 0.000 0.460 151 S N 0.150 115.713 115.700 -0.228 0.000 2.679 151 S HA 0.202 4.669 4.470 -0.005 0.000 0.233 151 S C 1.016 175.434 174.600 -0.303 0.000 0.951 151 S CA 0.183 58.245 58.200 -0.231 0.000 0.973 151 S CB -0.103 62.959 63.200 -0.230 0.000 0.778 151 S HN 0.260 nan 8.310 nan 0.000 0.477 152 M N 0.868 120.304 119.600 -0.274 0.000 2.583 152 M HA 0.449 4.925 4.480 -0.005 0.000 0.217 152 M C -1.829 174.384 176.300 -0.145 0.000 1.655 152 M CA -0.203 54.933 55.300 -0.274 0.000 1.114 152 M CB -0.615 31.783 32.600 -0.336 0.000 1.384 152 M HN 0.026 nan 8.290 nan 0.000 0.562 167 T N -1.385 113.191 114.554 0.037 0.000 2.944 167 T HA 0.557 4.904 4.350 -0.005 0.000 0.284 167 T C -2.198 172.527 174.700 0.042 0.000 1.010 167 T CA -1.598 60.524 62.100 0.037 0.000 1.025 167 T CB 1.378 70.278 68.868 0.053 0.000 1.079 167 T HN 0.314 nan 8.240 nan 0.000 0.516 168 P HA -0.102 nan 4.420 nan 0.000 0.213 168 P C 1.604 178.941 177.300 0.062 0.000 1.170 168 P CA 1.199 64.302 63.100 0.005 0.000 0.902 168 P CB 0.024 31.696 31.700 -0.046 0.000 0.789 169 K N -0.163 120.300 120.400 0.104 0.000 2.107 169 K HA -0.275 4.042 4.320 -0.005 0.000 0.211 169 K C 2.130 178.881 176.600 0.251 0.000 1.049 169 K CA 1.903 58.307 56.287 0.196 0.000 0.927 169 K CB -0.294 32.333 32.500 0.210 0.000 0.714 169 K HN 0.188 nan 8.250 nan 0.000 0.452 170 Q N -1.188 118.712 119.800 0.166 0.000 2.137 170 Q HA -0.115 4.221 4.340 -0.005 0.000 0.198 170 Q C 2.514 178.603 176.000 0.149 0.000 0.960 170 Q CA 1.473 57.364 55.803 0.147 0.000 0.847 170 Q CB -0.113 28.683 28.738 0.098 0.000 0.915 170 Q HN 0.388 nan 8.270 nan 0.000 0.448 171 R N 1.066 121.641 120.500 0.124 0.000 2.073 171 R HA -0.120 4.217 4.340 -0.005 0.000 0.234 171 R C 2.039 178.455 176.300 0.194 0.000 1.134 171 R CA 1.621 57.797 56.100 0.126 0.000 0.952 171 R CB -1.532 28.811 30.300 0.072 0.000 0.850 171 R HN 0.263 nan 8.270 nan 0.000 0.433 172 L N -0.039 121.298 121.223 0.190 0.000 2.056 172 L HA 0.017 4.353 4.340 -0.005 0.000 0.207 172 L C 2.334 179.455 176.870 0.417 0.000 1.078 172 L CA 1.766 56.755 54.840 0.249 0.000 0.749 172 L CB -0.480 41.666 42.059 0.145 0.000 0.901 172 L HN 0.356 nan 8.230 nan 0.000 0.433 173 L N -0.052 121.427 121.223 0.428 0.000 2.046 173 L HA 0.001 4.337 4.340 -0.005 0.000 0.208 173 L C 2.363 179.354 176.870 0.203 0.000 1.077 173 L CA 2.045 57.070 54.840 0.308 0.000 0.747 173 L CB -1.523 40.642 42.059 0.177 0.000 0.896 173 L HN 0.337 nan 8.230 nan 0.000 0.432 174 G N -1.672 107.242 108.800 0.189 0.000 2.418 174 G HA2 -0.364 3.593 3.960 -0.005 0.000 0.217 174 G HA3 -0.364 3.593 3.960 -0.005 0.000 0.217 174 G C 1.447 176.444 174.900 0.162 0.000 1.158 174 G CA 0.692 45.874 45.100 0.137 0.000 0.771 174 G HN 0.595 nan 8.290 nan 0.000 0.545 175 W N 1.118 122.457 121.300 0.064 0.000 2.338 175 W HA -0.031 4.627 4.660 -0.005 0.000 0.304 175 W C 2.356 178.905 176.519 0.050 0.000 1.212 175 W CA 1.375 58.753 57.345 0.054 0.000 1.264 175 W CB -0.070 29.428 29.460 0.063 0.000 1.142 175 W HN 0.175 nan 8.180 nan 0.000 0.512 176 I N 0.032 120.818 120.570 0.360 0.000 2.286 176 I HA -0.309 3.858 4.170 -0.005 0.000 0.245 176 I C 2.355 178.473 176.117 0.003 0.000 1.104 176 I CA 1.402 62.832 61.300 0.216 0.000 1.397 176 I CB -0.796 37.421 38.000 0.362 0.000 1.072 176 I HN 0.014 nan 8.210 nan 0.000 0.417 177 Q N 0.373 120.180 119.800 0.011 0.000 2.297 177 Q HA -0.244 4.093 4.340 -0.005 0.000 0.208 177 Q C 1.803 177.743 176.000 -0.100 0.000 0.981 177 Q CA 1.568 57.343 55.803 -0.046 0.000 0.876 177 Q CB -0.206 28.516 28.738 -0.027 0.000 0.921 177 Q HN 0.420 nan 8.270 nan 0.000 0.446 178 N N 0.177 118.784 118.700 -0.156 0.000 2.290 178 N HA -0.092 4.644 4.740 -0.005 0.000 0.179 178 N C 1.270 176.613 175.510 -0.277 0.000 1.016 178 N CA 0.883 53.806 53.050 -0.212 0.000 0.871 178 N CB 0.279 38.611 38.487 -0.259 0.000 0.987 178 N HN -0.067 nan 8.380 nan 0.000 0.431 179 K N -0.165 120.003 120.400 -0.385 0.000 2.296 179 K HA 0.138 4.455 4.320 -0.005 0.000 0.200 179 K C -0.077 176.390 176.600 -0.221 0.000 1.048 179 K CA 0.430 56.498 56.287 -0.363 0.000 0.966 179 K CB 0.309 32.502 32.500 -0.512 0.000 0.754 179 K HN 0.271 nan 8.250 nan 0.000 0.466 180 L N 1.680 122.795 121.223 -0.180 0.000 2.495 180 L HA 0.213 4.550 4.340 -0.005 0.000 0.248 180 L C -2.103 174.703 176.870 -0.106 0.000 1.229 180 L CA -1.242 53.510 54.840 -0.147 0.000 0.942 180 L CB 1.713 43.675 42.059 -0.163 0.000 1.242 180 L HN -0.173 nan 8.230 nan 0.000 0.484 181 P HA -0.092 nan 4.420 nan 0.000 0.230 181 P C 1.203 178.479 177.300 -0.040 0.000 1.168 181 P CA 0.443 63.506 63.100 -0.063 0.000 0.793 181 P CB 0.255 31.919 31.700 -0.059 0.000 0.851 182 Q N -0.365 119.423 119.800 -0.021 0.000 2.451 182 Q HA 0.042 4.378 4.340 -0.005 0.000 0.206 182 Q C 0.143 176.146 176.000 0.005 0.000 0.947 182 Q CA 0.635 56.443 55.803 0.008 0.000 0.937 182 Q CB -0.351 28.421 28.738 0.057 0.000 1.025 182 Q HN 0.293 nan 8.270 nan 0.000 0.511 183 L N 2.445 123.649 121.223 -0.032 0.000 2.322 183 L HA 0.409 4.746 4.340 -0.005 0.000 0.281 183 L C -2.245 174.569 176.870 -0.093 0.000 1.014 183 L CA -2.222 52.580 54.840 -0.063 0.000 0.815 183 L CB 2.095 44.085 42.059 -0.114 0.000 1.247 183 L HN -0.168 nan 8.230 nan 0.000 0.421 184 P HA 0.135 nan 4.420 nan 0.000 0.226 184 P C -0.415 176.799 177.300 -0.143 0.000 1.783 184 P CA -0.181 62.860 63.100 -0.098 0.000 0.980 184 P CB -0.421 31.232 31.700 -0.079 0.000 1.967 185 I N 2.077 122.549 120.570 -0.164 0.000 2.452 185 I HA 0.052 4.219 4.170 -0.005 0.000 0.287 185 I C 1.415 177.431 176.117 -0.169 0.000 1.079 185 I CA 0.701 61.871 61.300 -0.216 0.000 1.387 185 I CB 0.494 38.380 38.000 -0.190 0.000 1.404 185 I HN 0.197 nan 8.210 nan 0.000 0.522 186 T N 1.617 116.057 114.554 -0.189 0.000 2.992 186 T HA 0.162 4.508 4.350 -0.005 0.000 0.255 186 T C 0.272 174.865 174.700 -0.179 0.000 0.938 186 T CA -0.353 61.659 62.100 -0.147 0.000 0.895 186 T CB 0.205 69.013 68.868 -0.100 0.000 1.221 186 T HN 0.570 nan 8.240 nan 0.000 0.512 187 N N -0.141 118.430 118.700 -0.216 0.000 2.774 187 N HA 0.548 5.284 4.740 -0.005 0.000 0.264 187 N C -1.355 174.074 175.510 -0.136 0.000 1.415 187 N CA -1.268 51.680 53.050 -0.170 0.000 0.815 187 N CB 0.359 38.828 38.487 -0.029 0.000 1.514 187 N HN -0.060 nan 8.380 nan 0.000 0.523 188 F N -0.329 119.785 119.950 0.273 0.000 2.908 188 F HA 0.423 4.948 4.527 -0.005 0.000 0.328 188 F C 0.768 176.749 175.800 0.302 0.000 1.211 188 F CA -0.165 58.043 58.000 0.347 0.000 1.291 188 F CB -0.206 38.874 39.000 0.134 0.000 0.962 188 F HN 0.709 nan 8.300 nan 0.000 0.505 189 S N -1.719 114.257 115.700 0.460 0.000 4.193 189 S HA 0.194 4.661 4.470 -0.005 0.000 0.211 189 S C 2.116 176.870 174.600 0.258 0.000 1.162 189 S CA 0.286 58.682 58.200 0.326 0.000 1.039 189 S CB -0.074 63.233 63.200 0.178 0.000 1.371 189 S HN 0.110 nan 8.310 nan 0.000 0.550 190 R N 2.104 122.683 120.500 0.132 0.000 2.073 190 R HA -0.013 4.324 4.340 -0.005 0.000 0.234 190 R C 1.731 178.023 176.300 -0.012 0.000 1.134 190 R CA 2.119 58.252 56.100 0.055 0.000 0.952 190 R CB -2.151 28.157 30.300 0.012 0.000 0.850 190 R HN 0.560 nan 8.270 nan 0.000 0.433 191 D N -0.350 119.958 120.400 -0.153 0.000 2.172 191 D HA -0.184 4.453 4.640 -0.005 0.000 0.196 191 D C 1.513 177.519 176.300 -0.489 0.000 0.999 191 D CA 1.460 55.197 54.000 -0.439 0.000 0.856 191 D CB -0.338 39.989 40.800 -0.787 0.000 0.934 191 D HN 0.806 nan 8.370 nan 0.000 0.453 192 W N 1.011 122.344 121.300 0.056 0.000 3.256 192 W HA 0.153 4.810 4.660 -0.005 0.000 0.269 192 W C 2.288 178.855 176.519 0.080 0.000 1.310 192 W CA -0.402 56.991 57.345 0.081 0.000 1.673 192 W CB -0.273 29.254 29.460 0.111 0.000 1.115 192 W HN 0.022 nan 8.180 nan 0.000 0.686 193 Q N 1.166 121.082 119.800 0.193 0.000 2.172 193 Q HA -0.177 4.160 4.340 -0.005 0.000 0.200 193 Q C 2.227 178.301 176.000 0.124 0.000 0.964 193 Q CA 2.064 57.955 55.803 0.146 0.000 0.855 193 Q CB -0.123 28.673 28.738 0.097 0.000 0.918 193 Q HN 0.254 nan 8.270 nan 0.000 0.444 194 S N -1.428 114.340 115.700 0.113 0.000 2.423 194 S HA 0.052 4.519 4.470 -0.005 0.000 0.231 194 S C 1.624 176.332 174.600 0.180 0.000 1.014 194 S CA 0.921 59.196 58.200 0.125 0.000 0.965 194 S CB -0.130 63.141 63.200 0.117 0.000 0.785 194 S HN 0.714 nan 8.310 nan 0.000 0.495 195 G N 1.650 110.586 108.800 0.227 0.000 2.241 195 G HA2 -0.327 3.629 3.960 -0.005 0.000 0.244 195 G HA3 -0.327 3.629 3.960 -0.005 0.000 0.244 195 G C 1.024 176.186 174.900 0.437 0.000 0.998 195 G CA 0.317 45.592 45.100 0.291 0.000 0.621 195 G HN 0.544 nan 8.290 nan 0.000 0.519 196 R N 0.735 121.489 120.500 0.425 0.000 2.148 196 R HA 0.366 4.703 4.340 -0.005 0.000 0.223 196 R C 2.959 179.408 176.300 0.249 0.000 1.088 196 R CA 1.472 57.885 56.100 0.521 0.000 0.985 196 R CB -0.240 30.341 30.300 0.469 0.000 0.880 196 R HN 0.544 nan 8.270 nan 0.000 0.451 197 A N 0.741 123.626 122.820 0.108 0.000 2.119 197 A HA -0.003 4.313 4.320 -0.005 0.000 0.216 197 A C 1.974 179.640 177.584 0.137 0.000 1.152 197 A CA 0.737 52.709 52.037 -0.109 0.000 0.708 197 A CB -0.220 18.496 19.000 -0.473 0.000 0.805 197 A HN 0.152 nan 8.150 nan 0.000 0.460 198 L N -0.902 120.535 121.223 0.357 0.000 2.044 198 L HA -0.029 4.308 4.340 -0.005 0.000 0.205 198 L C 2.871 179.872 176.870 0.218 0.000 1.075 198 L CA 1.052 56.110 54.840 0.364 0.000 0.747 198 L CB -0.847 41.462 42.059 0.417 0.000 0.903 198 L HN 0.435 nan 8.230 nan 0.000 0.435 199 G N -0.137 108.841 108.800 0.295 0.000 2.513 199 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.219 199 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.219 199 G C 1.722 176.367 174.900 -0.426 0.000 1.160 199 G CA 1.026 46.159 45.100 0.055 0.000 0.767 199 G HN 0.480 nan 8.290 nan 0.000 0.571 200 A N 0.077 122.344 122.820 -0.923 0.000 1.930 200 A HA 0.148 4.464 4.320 -0.005 0.000 0.217 200 A C 2.351 179.533 177.584 -0.671 0.000 1.175 200 A CA 1.651 52.724 52.037 -1.606 0.000 0.627 200 A CB -0.343 17.306 19.000 -2.251 0.000 0.815 200 A HN 0.487 nan 8.150 nan 0.000 0.443 201 L N -0.390 120.626 121.223 -0.345 0.000 2.109 201 L HA -0.021 4.316 4.340 -0.005 0.000 0.207 201 L C 2.204 179.029 176.870 -0.075 0.000 1.086 201 L CA 1.659 56.389 54.840 -0.183 0.000 0.760 201 L CB -0.316 41.661 42.059 -0.137 0.000 0.910 201 L HN 0.108 nan 8.230 nan 0.000 0.437 202 V N -0.420 119.506 119.914 0.019 0.000 2.667 202 V HA -0.192 3.924 4.120 -0.005 0.000 0.252 202 V C 2.011 178.173 176.094 0.113 0.000 1.065 202 V CA 1.729 64.146 62.300 0.195 0.000 1.083 202 V CB -0.420 31.582 31.823 0.299 0.000 0.692 202 V HN 0.529 nan 8.190 nan 0.000 0.468 203 D N -1.130 119.264 120.400 -0.009 0.000 2.271 203 D HA -0.092 4.545 4.640 -0.005 0.000 0.206 203 D C 2.322 178.615 176.300 -0.011 0.000 0.967 203 D CA 1.009 55.010 54.000 0.003 0.000 0.867 203 D CB 0.150 40.947 40.800 -0.004 0.000 0.960 203 D HN 0.245 nan 8.370 nan 0.000 0.509 204 S N -1.293 114.367 115.700 -0.067 0.000 2.383 204 S HA -0.126 4.340 4.470 -0.005 0.000 0.227 204 S C 1.948 176.549 174.600 0.002 0.000 1.026 204 S CA 1.077 59.242 58.200 -0.059 0.000 0.981 204 S CB -0.464 62.660 63.200 -0.126 0.000 0.818 204 S HN 0.490 nan 8.310 nan 0.000 0.472 205 C N 1.054 120.396 119.300 0.070 0.000 2.468 205 C HA 0.567 5.024 4.460 -0.005 0.000 0.277 205 C C 1.285 176.336 174.990 0.102 0.000 1.400 205 C CA 0.139 59.242 59.018 0.143 0.000 1.770 205 C CB -0.991 26.925 27.740 0.293 0.000 1.905 205 C HN 0.638 nan 8.230 nan 0.000 0.519 206 A N 0.167 123.030 122.820 0.071 0.000 3.124 206 A HA 0.502 4.818 4.320 -0.005 0.000 0.295 206 A C -3.017 174.569 177.584 0.003 0.000 1.199 206 A CA -0.601 51.453 52.037 0.028 0.000 0.845 206 A CB 0.044 19.059 19.000 0.026 0.000 1.381 206 A HN 0.123 nan 8.150 nan 0.000 0.537 207 P HA 0.295 nan 4.420 nan 0.000 0.262 207 P C 1.247 178.541 177.300 -0.010 0.000 1.182 207 P CA 2.459 65.563 63.100 0.008 0.000 0.761 207 P CB 0.767 32.471 31.700 0.007 0.000 0.795 208 G N 2.182 110.991 108.800 0.014 0.000 2.201 208 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.212 208 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.212 208 G C 0.830 175.740 174.900 0.016 0.000 0.994 208 G CA 0.002 45.106 45.100 0.006 0.000 0.644 208 G HN 0.471 nan 8.290 nan 0.000 0.508 209 L N -0.559 120.679 121.223 0.025 0.000 2.156 209 L HA 0.134 4.470 4.340 -0.005 0.000 0.208 209 L C 1.250 178.227 176.870 0.178 0.000 1.095 209 L CA 1.471 56.358 54.840 0.079 0.000 0.770 209 L CB 0.086 42.208 42.059 0.104 0.000 0.914 209 L HN 0.432 nan 8.230 nan 0.000 0.439 210 C N -0.697 118.703 119.300 0.166 0.000 3.327 210 C HA 0.202 4.659 4.460 -0.005 0.000 0.192 210 C C -1.032 174.037 174.990 0.132 0.000 1.603 210 C CA -0.829 58.313 59.018 0.207 0.000 1.222 210 C CB 0.360 28.222 27.740 0.202 0.000 1.981 210 C HN 0.193 nan 8.230 nan 0.000 0.563 211 P HA -0.142 nan 4.420 nan 0.000 0.218 211 P C 0.688 177.954 177.300 -0.056 0.000 1.148 211 P CA 1.830 64.969 63.100 0.065 0.000 0.822 211 P CB 0.164 31.889 31.700 0.041 0.000 0.784 212 D N -1.159 119.177 120.400 -0.107 0.000 2.368 212 D HA -0.076 4.560 4.640 -0.005 0.000 0.218 212 D C 1.926 177.806 176.300 -0.699 0.000 1.112 212 D CA -0.451 53.398 54.000 -0.252 0.000 0.834 212 D CB -1.417 39.386 40.800 0.004 0.000 0.953 212 D HN 0.371 nan 8.370 nan 0.000 0.505 213 W N 1.461 122.115 121.300 -1.077 0.000 2.290 213 W HA -0.270 4.387 4.660 -0.005 0.000 0.311 213 W C 0.825 176.865 176.519 -0.798 0.000 1.238 213 W CA 1.162 57.437 57.345 -1.783 0.000 1.255 213 W CB -1.085 27.670 29.460 -1.175 0.000 1.145 213 W HN -0.032 nan 8.180 nan 0.000 0.506 214 D N 1.450 120.999 120.400 -1.417 0.000 2.221 214 D HA -0.172 4.465 4.640 -0.005 0.000 0.204 214 D C 2.029 178.058 176.300 -0.451 0.000 0.982 214 D CA 2.406 55.714 54.000 -1.154 0.000 0.857 214 D CB -0.309 39.689 40.800 -1.337 0.000 0.934 214 D HN 0.234 nan 8.370 nan 0.000 0.475 215 S N -1.385 114.128 115.700 -0.312 0.000 2.582 215 S HA 0.128 4.595 4.470 -0.005 0.000 0.234 215 S C 0.109 174.807 174.600 0.164 0.000 0.961 215 S CA -0.880 57.278 58.200 -0.069 0.000 0.953 215 S CB -0.376 62.788 63.200 -0.059 0.000 0.800 215 S HN 0.077 nan 8.310 nan 0.000 0.471 216 W N 2.714 124.008 121.300 -0.010 0.000 2.190 216 W HA 0.391 5.047 4.660 -0.006 0.000 0.330 216 W C 0.333 176.874 176.519 0.036 0.000 1.299 216 W CA -1.362 56.011 57.345 0.046 0.000 1.215 216 W CB 0.032 29.561 29.460 0.115 0.000 1.147 216 W HN 0.157 nan 8.180 nan 0.000 0.563 217 D N 2.169 122.693 120.400 0.206 0.000 2.342 217 D HA 0.203 4.840 4.640 -0.005 0.000 0.260 217 D C 1.121 177.485 176.300 0.107 0.000 1.278 217 D CA 0.205 54.271 54.000 0.110 0.000 0.910 217 D CB 1.021 41.851 40.800 0.049 0.000 1.079 217 D HN 0.397 nan 8.370 nan 0.000 0.496 218 A N 3.045 125.930 122.820 0.109 0.000 2.076 218 A HA -0.169 4.148 4.320 -0.005 0.000 0.220 218 A C 1.998 179.622 177.584 0.066 0.000 1.160 218 A CA 1.719 53.816 52.037 0.101 0.000 0.653 218 A CB -0.301 18.748 19.000 0.082 0.000 0.801 218 A HN 0.562 nan 8.150 nan 0.000 0.455 219 S N -1.236 114.492 115.700 0.047 0.000 2.558 219 S HA 0.123 4.590 4.470 -0.005 0.000 0.217 219 S C 0.710 175.321 174.600 0.019 0.000 0.975 219 S CA 0.120 58.338 58.200 0.030 0.000 0.912 219 S CB -0.043 63.171 63.200 0.023 0.000 0.776 219 S HN 0.463 nan 8.310 nan 0.000 0.526 220 K N 1.857 122.266 120.400 0.014 0.000 2.724 220 K HA 0.296 4.612 4.320 -0.005 0.000 0.198 220 K C -2.479 174.111 176.600 -0.017 0.000 1.099 220 K CA -1.935 54.345 56.287 -0.011 0.000 1.025 220 K CB 1.431 33.910 32.500 -0.036 0.000 1.509 220 K HN 0.172 nan 8.250 nan 0.000 0.564 221 P HA -0.123 nan 4.420 nan 0.000 0.215 221 P C 1.473 178.778 177.300 0.009 0.000 1.157 221 P CA 0.569 63.688 63.100 0.032 0.000 0.859 221 P CB 0.300 32.027 31.700 0.046 0.000 0.786 222 V N -0.227 119.683 119.914 -0.006 0.000 2.343 222 V HA -0.234 3.882 4.120 -0.005 0.000 0.247 222 V C 2.418 178.483 176.094 -0.048 0.000 1.051 222 V CA 2.545 64.835 62.300 -0.017 0.000 1.036 222 V CB -1.762 30.051 31.823 -0.016 0.000 0.654 222 V HN 0.189 nan 8.190 nan 0.000 0.451 223 T N 0.462 114.970 114.554 -0.077 0.000 2.684 223 T HA -0.180 4.167 4.350 -0.005 0.000 0.267 223 T C 1.806 176.364 174.700 -0.237 0.000 1.036 223 T CA 1.813 63.833 62.100 -0.134 0.000 1.148 223 T CB -0.381 68.402 68.868 -0.142 0.000 0.863 223 T HN 0.474 nan 8.240 nan 0.000 0.436 224 N N 1.699 120.238 118.700 -0.269 0.000 2.043 224 N HA -0.033 4.704 4.740 -0.005 0.000 0.193 224 N C 2.093 177.496 175.510 -0.178 0.000 1.037 224 N CA 1.501 54.288 53.050 -0.438 0.000 0.851 224 N CB -0.798 37.614 38.487 -0.125 0.000 1.027 224 N HN 0.431 nan 8.380 nan 0.000 0.422 225 A N 1.104 123.923 122.820 -0.002 0.000 1.898 225 A HA -0.089 4.227 4.320 -0.005 0.000 0.216 225 A C 2.248 179.861 177.584 0.048 0.000 1.181 225 A CA 1.189 53.278 52.037 0.086 0.000 0.620 225 A CB -0.499 18.553 19.000 0.086 0.000 0.819 225 A HN 0.233 nan 8.150 nan 0.000 0.442 226 R N -0.209 120.286 120.500 -0.009 0.000 2.091 226 R HA -0.236 4.101 4.340 -0.005 0.000 0.238 226 R C 2.167 178.478 176.300 0.019 0.000 1.136 226 R CA 2.069 58.166 56.100 -0.005 0.000 0.959 226 R CB -0.196 30.087 30.300 -0.029 0.000 0.856 226 R HN 0.638 nan 8.270 nan 0.000 0.437 227 E N 0.180 120.366 120.200 -0.025 0.000 2.028 227 E HA -0.107 4.239 4.350 -0.005 0.000 0.191 227 E C 1.746 178.459 176.600 0.189 0.000 0.988 227 E CA 1.660 58.078 56.400 0.031 0.000 0.799 227 E CB -0.318 29.319 29.700 -0.105 0.000 0.755 227 E HN 0.368 nan 8.360 nan 0.000 0.447 228 A N 0.482 123.466 122.820 0.272 0.000 1.948 228 A HA -0.199 4.118 4.320 -0.005 0.000 0.220 228 A C 2.319 180.104 177.584 0.335 0.000 1.177 228 A CA 2.141 54.426 52.037 0.414 0.000 0.636 228 A CB -0.602 18.700 19.000 0.504 0.000 0.815 228 A HN 0.430 nan 8.150 nan 0.000 0.449 229 M N -2.096 117.656 119.600 0.254 0.000 2.334 229 M HA -0.058 4.418 4.480 -0.005 0.000 0.266 229 M C 2.323 178.738 176.300 0.192 0.000 1.082 229 M CA 1.377 56.826 55.300 0.248 0.000 1.141 229 M CB -0.061 32.612 32.600 0.121 0.000 1.380 229 M HN 0.430 nan 8.290 nan 0.000 0.440 230 Q N 0.490 120.376 119.800 0.142 0.000 2.224 230 Q HA -0.130 4.207 4.340 -0.005 0.000 0.203 230 Q C 2.018 178.103 176.000 0.142 0.000 0.970 230 Q CA 1.506 57.374 55.803 0.108 0.000 0.865 230 Q CB 0.014 28.796 28.738 0.073 0.000 0.922 230 Q HN 0.364 nan 8.270 nan 0.000 0.445 231 Q N -0.484 119.447 119.800 0.219 0.000 2.016 231 Q HA -0.039 4.298 4.340 -0.005 0.000 0.200 231 Q C 2.042 178.231 176.000 0.315 0.000 0.978 231 Q CA 1.579 57.567 55.803 0.308 0.000 0.833 231 Q CB -0.707 28.240 28.738 0.347 0.000 0.895 231 Q HN 0.478 nan 8.270 nan 0.000 0.427 232 A N 1.507 124.501 122.820 0.290 0.000 1.940 232 A HA -0.236 4.081 4.320 -0.005 0.000 0.219 232 A C 1.934 179.593 177.584 0.125 0.000 1.176 232 A CA 1.983 54.159 52.037 0.232 0.000 0.631 232 A CB -0.574 18.593 19.000 0.277 0.000 0.814 232 A HN 0.367 nan 8.150 nan 0.000 0.446 233 D N -0.026 120.443 120.400 0.115 0.000 2.077 233 D HA -0.144 4.493 4.640 -0.005 0.000 0.196 233 D C 1.296 177.585 176.300 -0.019 0.000 0.986 233 D CA 1.568 55.593 54.000 0.040 0.000 0.829 233 D CB -0.326 40.500 40.800 0.042 0.000 0.983 233 D HN 0.332 nan 8.370 nan 0.000 0.453 234 D N -0.995 119.369 120.400 -0.060 0.000 2.144 234 D HA -0.128 4.509 4.640 -0.005 0.000 0.199 234 D C 1.701 177.772 176.300 -0.381 0.000 0.984 234 D CA 0.848 54.688 54.000 -0.267 0.000 0.834 234 D CB -0.380 40.194 40.800 -0.376 0.000 0.955 234 D HN 0.474 nan 8.370 nan 0.000 0.465 235 W N -0.415 120.907 121.300 0.037 0.000 2.993 235 W HA 0.330 4.987 4.660 -0.006 0.000 0.290 235 W C 1.515 178.048 176.519 0.024 0.000 1.203 235 W CA -0.201 57.166 57.345 0.036 0.000 1.582 235 W CB 0.602 30.097 29.460 0.059 0.000 1.033 235 W HN -0.160 nan 8.180 nan 0.000 0.594 236 L N -0.273 121.086 121.223 0.227 0.000 2.966 236 L HA 0.396 4.733 4.340 -0.005 0.000 0.262 236 L C 1.648 178.521 176.870 0.005 0.000 1.165 236 L CA 0.468 55.376 54.840 0.113 0.000 0.978 236 L CB 0.092 42.197 42.059 0.077 0.000 1.337 236 L HN 0.087 nan 8.230 nan 0.000 0.563 237 G N 1.387 110.185 108.800 -0.003 0.000 2.187 237 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.261 237 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.261 237 G C 0.357 175.198 174.900 -0.099 0.000 1.000 237 G CA -0.073 44.995 45.100 -0.053 0.000 0.718 237 G HN 0.244 nan 8.290 nan 0.000 0.519 238 I N 1.871 122.361 120.570 -0.133 0.000 2.406 238 I HA 0.176 4.343 4.170 -0.005 0.000 0.293 238 I C -1.726 174.352 176.117 -0.065 0.000 1.101 238 I CA -1.928 59.242 61.300 -0.216 0.000 1.334 238 I CB 0.208 37.929 38.000 -0.465 0.000 1.421 238 I HN -0.068 nan 8.210 nan 0.000 0.513 239 P HA 0.097 nan 4.420 nan 0.000 0.271 239 P C -0.679 176.720 177.300 0.165 0.000 1.216 239 P CA -0.284 62.832 63.100 0.027 0.000 0.776 239 P CB 0.433 32.119 31.700 -0.023 0.000 0.881 240 Q N 1.449 121.334 119.800 0.141 0.000 3.027 240 Q HA 0.097 4.434 4.340 -0.005 0.000 0.260 240 Q C 1.206 177.276 176.000 0.116 0.000 1.379 240 Q CA -0.354 55.537 55.803 0.147 0.000 1.038 240 Q CB -0.054 28.712 28.738 0.046 0.000 1.578 240 Q HN 0.344 nan 8.270 nan 0.000 0.571 241 V N -0.744 119.306 119.914 0.227 0.000 2.626 241 V HA 0.008 4.125 4.120 -0.005 0.000 0.252 241 V C 0.941 177.124 176.094 0.147 0.000 1.067 241 V CA 0.986 63.418 62.300 0.219 0.000 1.081 241 V CB -0.168 31.866 31.823 0.351 0.000 0.686 241 V HN 0.507 nan 8.190 nan 0.000 0.468 242 I N 1.738 122.345 120.570 0.062 0.000 2.441 242 I HA 0.498 4.664 4.170 -0.005 0.000 0.295 242 I C 0.594 176.624 176.117 -0.144 0.000 0.994 242 I CA -0.343 60.929 61.300 -0.047 0.000 1.144 242 I CB 2.022 39.978 38.000 -0.072 0.000 1.314 242 I HN 0.375 nan 8.210 nan 0.000 0.445 243 T N 4.008 118.509 114.554 -0.087 0.000 2.849 243 T HA 0.381 4.728 4.350 -0.005 0.000 0.284 243 T C -1.964 172.672 174.700 -0.106 0.000 1.004 243 T CA -1.333 60.717 62.100 -0.084 0.000 1.021 243 T CB 1.272 70.115 68.868 -0.041 0.000 1.013 243 T HN 0.367 nan 8.240 nan 0.000 0.527 244 P HA -0.070 nan 4.420 nan 0.000 0.215 244 P C 1.262 178.544 177.300 -0.031 0.000 1.157 244 P CA 1.179 64.246 63.100 -0.055 0.000 0.868 244 P CB 0.003 31.684 31.700 -0.030 0.000 0.788 245 E N 0.018 120.202 120.200 -0.026 0.000 2.118 245 E HA -0.194 4.153 4.350 -0.005 0.000 0.195 245 E C 1.915 178.508 176.600 -0.013 0.000 0.992 245 E CA 1.294 57.685 56.400 -0.015 0.000 0.804 245 E CB -0.856 28.835 29.700 -0.014 0.000 0.741 245 E HN 0.480 nan 8.360 nan 0.000 0.458 246 E N 0.134 120.319 120.200 -0.024 0.000 2.152 246 E HA -0.077 4.270 4.350 -0.005 0.000 0.192 246 E C 2.128 178.718 176.600 -0.016 0.000 0.983 246 E CA 0.579 56.965 56.400 -0.024 0.000 0.818 246 E CB -0.076 29.602 29.700 -0.035 0.000 0.758 246 E HN 0.269 nan 8.360 nan 0.000 0.467 247 I N 1.252 121.806 120.570 -0.026 0.000 2.617 247 I HA -0.149 4.017 4.170 -0.005 0.000 0.256 247 I C 1.971 178.126 176.117 0.063 0.000 1.167 247 I CA 0.668 61.968 61.300 -0.001 0.000 1.469 247 I CB 0.381 38.350 38.000 -0.051 0.000 1.098 247 I HN -0.003 nan 8.210 nan 0.000 0.436 248 V N -2.313 117.635 119.914 0.056 0.000 3.649 248 V HA 0.115 4.232 4.120 -0.005 0.000 0.275 248 V C 0.793 176.921 176.094 0.055 0.000 1.281 248 V CA -0.310 62.037 62.300 0.078 0.000 1.143 248 V CB -0.916 30.949 31.823 0.070 0.000 0.892 248 V HN 0.221 nan 8.190 nan 0.000 0.441 249 D N 2.135 122.557 120.400 0.037 0.000 2.488 249 D HA 0.087 4.724 4.640 -0.005 0.000 0.238 249 D C -1.539 174.783 176.300 0.036 0.000 1.138 249 D CA -1.107 52.909 54.000 0.026 0.000 0.873 249 D CB 2.018 42.825 40.800 0.011 0.000 1.183 249 D HN 0.160 nan 8.370 nan 0.000 0.458 250 P HA -0.028 nan 4.420 nan 0.000 0.225 250 P C 0.288 177.605 177.300 0.028 0.000 1.148 250 P CA 0.799 63.917 63.100 0.031 0.000 0.779 250 P CB 0.307 32.021 31.700 0.022 0.000 0.780 251 N N -1.272 117.440 118.700 0.020 0.000 2.235 251 N HA 0.062 4.798 4.740 -0.005 0.000 0.231 251 N C -0.140 175.374 175.510 0.007 0.000 1.177 251 N CA -0.076 52.981 53.050 0.012 0.000 0.874 251 N CB 0.918 39.406 38.487 0.002 0.000 1.097 251 N HN 0.034 nan 8.380 nan 0.000 0.518 252 V N 2.286 122.210 119.914 0.017 0.000 2.715 252 V HA 0.073 4.190 4.120 -0.005 0.000 0.299 252 V C -0.124 175.977 176.094 0.012 0.000 1.054 252 V CA -0.382 61.923 62.300 0.007 0.000 1.077 252 V CB 0.668 32.503 31.823 0.021 0.000 0.972 252 V HN 0.206 nan 8.190 nan 0.000 0.484 253 D N 4.304 124.693 120.400 -0.018 0.000 2.283 253 D HA 0.108 4.745 4.640 -0.005 0.000 0.248 253 D C 0.791 177.074 176.300 -0.027 0.000 1.072 253 D CA 0.027 54.017 54.000 -0.018 0.000 0.929 253 D CB 1.326 42.111 40.800 -0.025 0.000 1.182 253 D HN 0.807 nan 8.370 nan 0.000 0.433 254 E N 0.853 121.015 120.200 -0.064 0.000 2.204 254 E HA -0.268 4.079 4.350 -0.005 0.000 0.195 254 E C 1.003 177.467 176.600 -0.226 0.000 0.990 254 E CA 1.107 57.465 56.400 -0.071 0.000 0.821 254 E CB -0.528 29.145 29.700 -0.046 0.000 0.750 254 E HN 0.597 nan 8.360 nan 0.000 0.477 255 H N 0.743 119.671 119.070 -0.237 0.000 2.326 255 H HA 0.024 4.577 4.556 -0.006 0.000 0.301 255 H C 2.258 177.536 175.328 -0.082 0.000 1.081 255 H CA 1.707 57.484 56.048 -0.451 0.000 1.334 255 H CB 0.087 29.280 29.762 -0.947 0.000 1.385 255 H HN 0.077 nan 8.280 nan 0.000 0.504 256 S N -0.002 115.703 115.700 0.009 0.000 2.356 256 S HA -0.149 4.318 4.470 -0.005 0.000 0.223 256 S C 2.427 177.078 174.600 0.086 0.000 1.032 256 S CA 1.250 59.473 58.200 0.037 0.000 1.005 256 S CB -0.299 62.854 63.200 -0.079 0.000 0.867 256 S HN 0.147 nan 8.310 nan 0.000 0.449 257 V N 2.077 122.006 119.914 0.026 0.000 2.392 257 V HA -0.208 3.908 4.120 -0.005 0.000 0.249 257 V C 2.187 178.247 176.094 -0.057 0.000 1.059 257 V CA 1.682 63.986 62.300 0.005 0.000 1.051 257 V CB -0.703 31.116 31.823 -0.007 0.000 0.658 257 V HN 0.478 nan 8.190 nan 0.000 0.455 258 M N -0.375 119.132 119.600 -0.154 0.000 2.200 258 M HA -0.134 4.342 4.480 -0.005 0.000 0.265 258 M C 2.291 178.566 176.300 -0.042 0.000 1.066 258 M CA 1.862 57.000 55.300 -0.270 0.000 1.127 258 M CB -0.709 31.710 32.600 -0.303 0.000 1.379 258 M HN 0.370 nan 8.290 nan 0.000 0.420 259 T N -0.233 114.399 114.554 0.131 0.000 2.759 259 T HA -0.211 4.136 4.350 -0.005 0.000 0.269 259 T C 1.487 176.269 174.700 0.136 0.000 1.042 259 T CA 1.444 63.596 62.100 0.086 0.000 1.140 259 T CB -0.453 68.528 68.868 0.188 0.000 0.864 259 T HN 0.380 nan 8.240 nan 0.000 0.455 260 Y N 1.709 122.050 120.300 0.068 0.000 2.109 260 Y HA 0.049 4.596 4.550 -0.006 0.000 0.285 260 Y C 2.000 177.977 175.900 0.128 0.000 1.131 260 Y CA 1.003 59.160 58.100 0.095 0.000 1.121 260 Y CB -0.608 37.893 38.460 0.069 0.000 0.987 260 Y HN 0.080 nan 8.280 nan 0.000 0.495 261 L N 0.261 121.427 121.223 -0.096 0.000 2.275 261 L HA -0.162 4.175 4.340 -0.005 0.000 0.215 261 L C 2.555 179.411 176.870 -0.022 0.000 1.119 261 L CA 1.329 56.107 54.840 -0.104 0.000 0.790 261 L CB -0.784 41.161 42.059 -0.191 0.000 0.919 261 L HN 0.386 nan 8.230 nan 0.000 0.443 262 S N -0.833 114.809 115.700 -0.098 0.000 2.469 262 S HA -0.208 4.259 4.470 -0.005 0.000 0.238 262 S C 1.700 176.222 174.600 -0.131 0.000 0.998 262 S CA 0.707 58.828 58.200 -0.132 0.000 0.957 262 S CB -0.287 62.837 63.200 -0.128 0.000 0.764 262 S HN 0.533 nan 8.310 nan 0.000 0.514 263 Q N -0.247 119.477 119.800 -0.127 0.000 2.488 263 Q HA 0.182 4.518 4.340 -0.005 0.000 0.211 263 Q C -0.293 175.510 176.000 -0.330 0.000 0.967 263 Q CA 0.345 56.023 55.803 -0.208 0.000 0.926 263 Q CB -0.087 28.474 28.738 -0.295 0.000 0.992 263 Q HN 0.591 nan 8.270 nan 0.000 0.506 264 F N 0.000 119.748 119.950 -0.336 0.000 2.286 264 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 264 F CA 0.000 57.806 58.000 -0.323 0.000 1.383 264 F CB 0.000 38.854 39.000 -0.243 0.000 1.145 264 F HN 0.000 nan 8.300 nan 0.000 0.574